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 2v7a_1_B DATA FIRST_RESID 234 DATA SEQUENCE KWEMERTDIT MKHKLGGGQY GEVYEGVWKK YSLTVAVKTL KEDTMEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTREPPFYI IIEFMTYGNL LDYLRECNRQ DATA SEQUENCE EVNAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG DATA SEQUENCE LSRLMTGDTX TAHAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR DATA SEQUENCE PSFAEIHQAF ETMFQESSIS 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 234 K HA 0.000 nan 4.320 nan 0.000 0.191 234 K C 0.000 176.620 176.600 0.033 0.000 0.988 234 K CA 0.000 56.320 56.287 0.055 0.000 0.838 234 K CB 0.000 32.506 32.500 0.010 0.000 1.064 235 W N 3.440 124.768 121.300 0.046 0.000 2.519 235 W HA 0.169 4.828 4.660 -0.001 0.000 0.266 235 W C 0.199 176.743 176.519 0.042 0.000 1.253 235 W CA 0.426 57.797 57.345 0.044 0.000 1.274 235 W CB 0.352 29.823 29.460 0.019 0.000 1.114 235 W HN 0.049 nan 8.180 nan 0.000 0.596 236 E N 0.890 121.245 120.200 0.257 0.000 2.436 236 E HA 0.100 4.450 4.350 -0.001 0.000 0.262 236 E C 0.162 176.850 176.600 0.146 0.000 1.063 236 E CA 0.744 57.246 56.400 0.170 0.000 0.944 236 E CB 0.382 30.162 29.700 0.133 0.000 0.950 236 E HN 0.224 nan 8.360 nan 0.000 0.444 237 M N -1.057 118.610 119.600 0.111 0.000 3.385 237 M HA 0.487 4.966 4.480 -0.001 0.000 0.286 237 M C -0.936 175.419 176.300 0.092 0.000 1.381 237 M CA -1.029 54.341 55.300 0.118 0.000 0.813 237 M CB 1.342 33.986 32.600 0.074 0.000 1.731 237 M HN -0.010 nan 8.290 nan 0.000 0.460 238 E N 0.898 121.165 120.200 0.113 0.000 2.081 238 E HA 0.329 4.678 4.350 -0.001 0.000 0.281 238 E C 0.600 177.249 176.600 0.081 0.000 0.986 238 E CA -0.137 56.319 56.400 0.094 0.000 0.796 238 E CB 1.178 30.944 29.700 0.111 0.000 1.085 238 E HN 0.651 nan 8.360 nan 0.000 0.398 239 R N 2.264 122.803 120.500 0.065 0.000 2.153 239 R HA -0.217 4.123 4.340 -0.001 0.000 0.252 239 R C 1.447 177.809 176.300 0.103 0.000 1.158 239 R CA 2.352 58.507 56.100 0.093 0.000 0.975 239 R CB -0.290 29.997 30.300 -0.022 0.000 0.871 239 R HN 0.674 nan 8.270 nan 0.000 0.450 240 T N -2.163 112.434 114.554 0.072 0.000 2.995 240 T HA -0.049 4.301 4.350 -0.001 0.000 0.269 240 T C 1.095 175.850 174.700 0.092 0.000 1.091 240 T CA 1.142 63.283 62.100 0.067 0.000 1.128 240 T CB -0.128 68.767 68.868 0.046 0.000 0.891 240 T HN 0.208 nan 8.240 nan 0.000 0.492 241 D N 1.320 121.797 120.400 0.129 0.000 2.218 241 D HA 0.035 4.675 4.640 -0.001 0.000 0.204 241 D C 0.599 177.021 176.300 0.203 0.000 0.976 241 D CA 0.554 54.675 54.000 0.203 0.000 0.853 241 D CB -0.150 40.864 40.800 0.357 0.000 0.939 241 D HN 0.414 nan 8.370 nan 0.000 0.481 242 I N 1.767 122.414 120.570 0.128 0.000 2.337 242 I HA 0.100 4.269 4.170 -0.001 0.000 0.291 242 I C 0.611 176.766 176.117 0.063 0.000 1.046 242 I CA -0.070 61.282 61.300 0.086 0.000 1.324 242 I CB 0.476 38.486 38.000 0.016 0.000 1.409 242 I HN -0.280 nan 8.210 nan 0.000 0.494 243 T N 7.104 121.690 114.554 0.053 0.000 2.899 243 T HA 0.360 4.710 4.350 -0.001 0.000 0.295 243 T C 0.098 174.787 174.700 -0.018 0.000 1.033 243 T CA -0.226 61.886 62.100 0.021 0.000 1.084 243 T CB 0.911 69.794 68.868 0.025 0.000 0.979 243 T HN 0.379 nan 8.240 nan 0.000 0.532 244 M N 2.890 122.464 119.600 -0.043 0.000 2.190 244 M HA 0.377 4.856 4.480 -0.001 0.000 0.312 244 M C -0.171 176.093 176.300 -0.061 0.000 0.990 244 M CA -0.324 54.914 55.300 -0.104 0.000 0.927 244 M CB 0.975 33.460 32.600 -0.191 0.000 1.571 244 M HN 0.482 nan 8.290 nan 0.000 0.427 245 K N 1.225 121.621 120.400 -0.007 0.000 2.264 245 K HA 0.464 4.784 4.320 -0.001 0.000 0.272 245 K C -0.152 176.571 176.600 0.205 0.000 1.003 245 K CA -0.813 55.532 56.287 0.097 0.000 1.266 245 K CB 0.132 32.720 32.500 0.145 0.000 1.820 245 K HN 0.850 nan 8.250 nan 0.000 0.818 246 H N 0.431 119.561 119.070 0.100 0.000 2.730 246 H HA 0.172 4.727 4.556 -0.001 0.000 0.376 246 H C -0.644 174.820 175.328 0.227 0.000 1.299 246 H CA -0.571 55.564 56.048 0.146 0.000 1.447 246 H CB 0.437 30.244 29.762 0.076 0.000 1.493 246 H HN 0.111 nan 8.280 nan 0.000 0.619 247 K N 1.095 121.535 120.400 0.067 0.000 2.237 247 K HA 0.120 4.440 4.320 -0.001 0.000 0.270 247 K C 0.337 176.768 176.600 -0.283 0.000 1.015 247 K CA -0.362 55.794 56.287 -0.219 0.000 0.949 247 K CB 1.208 33.594 32.500 -0.189 0.000 0.976 247 K HN 0.580 nan 8.250 nan 0.000 0.472 248 L N 1.132 122.182 121.223 -0.289 0.000 2.515 248 L HA 0.130 4.470 4.340 -0.001 0.000 0.223 248 L C 0.928 177.736 176.870 -0.103 0.000 1.079 248 L CA 0.342 55.079 54.840 -0.172 0.000 0.857 248 L CB 0.154 42.149 42.059 -0.106 0.000 1.050 248 L HN 1.097 nan 8.230 nan 0.000 0.476 249 G N -0.450 108.267 108.800 -0.137 0.000 2.796 249 G HA2 0.035 3.995 3.960 -0.001 0.000 0.571 249 G HA3 0.035 3.995 3.960 -0.001 0.000 0.571 249 G C 0.646 175.501 174.900 -0.074 0.000 1.370 249 G CA -0.403 44.642 45.100 -0.092 0.000 0.856 249 G HN 0.630 nan 8.290 nan 0.000 0.538 250 G N -1.681 107.084 108.800 -0.058 0.000 2.184 250 G HA2 0.238 4.198 3.960 -0.001 0.000 0.264 250 G HA3 0.238 4.198 3.960 -0.001 0.000 0.264 250 G C 1.620 176.483 174.900 -0.062 0.000 0.975 250 G CA 1.224 46.291 45.100 -0.055 0.000 0.642 250 G HN 2.522 nan 8.290 nan 0.000 0.536 251 G N -0.916 107.847 108.800 -0.062 0.000 2.491 251 G HA2 0.462 4.422 3.960 -0.001 0.000 0.242 251 G HA3 0.462 4.422 3.960 -0.001 0.000 0.242 251 G C 0.512 175.371 174.900 -0.069 0.000 1.266 251 G CA 0.791 45.865 45.100 -0.044 0.000 0.844 251 G HN 0.458 nan 8.290 nan 0.000 0.571 252 Q N 0.641 120.377 119.800 -0.107 0.000 2.511 252 Q HA 0.075 4.414 4.340 -0.001 0.000 0.236 252 Q C 0.666 176.508 176.000 -0.264 0.000 0.893 252 Q CA 0.301 55.952 55.803 -0.253 0.000 0.947 252 Q CB 0.412 28.887 28.738 -0.439 0.000 1.110 252 Q HN 0.681 nan 8.270 nan 0.000 0.591 253 Y N -0.524 119.844 120.300 0.112 0.000 2.458 253 Y HA 0.479 5.028 4.550 -0.001 0.000 0.256 253 Y C 0.611 176.525 175.900 0.024 0.000 1.159 253 Y CA 0.406 58.564 58.100 0.097 0.000 1.261 253 Y CB 1.547 40.140 38.460 0.221 0.000 1.119 253 Y HN 0.169 nan 8.280 nan 0.000 0.524 254 G N -0.343 108.544 108.800 0.146 0.000 2.350 254 G HA2 0.171 4.130 3.960 -0.001 0.000 0.304 254 G HA3 0.171 4.130 3.960 -0.001 0.000 0.304 254 G C -1.679 173.257 174.900 0.060 0.000 1.421 254 G CA -1.254 43.896 45.100 0.083 0.000 0.934 254 G HN -0.133 nan 8.290 nan 0.000 0.632 255 E N -0.832 119.376 120.200 0.013 0.000 2.415 255 E HA 0.426 4.776 4.350 -0.001 0.000 0.262 255 E C 0.096 176.614 176.600 -0.137 0.000 1.038 255 E CA 0.001 56.320 56.400 -0.135 0.000 0.921 255 E CB 1.170 30.699 29.700 -0.285 0.000 0.950 255 E HN 0.642 nan 8.360 nan 0.000 0.438 256 V N 5.369 125.144 119.914 -0.232 0.000 2.417 256 V HA 0.340 4.460 4.120 -0.001 0.000 0.291 256 V C -0.801 175.124 176.094 -0.282 0.000 1.024 256 V CA -0.577 61.643 62.300 -0.134 0.000 0.861 256 V CB 0.475 32.270 31.823 -0.048 0.000 0.985 256 V HN 0.590 nan 8.190 nan 0.000 0.436 257 Y N 1.429 121.693 120.300 -0.059 0.000 2.549 257 Y HA 0.488 5.038 4.550 -0.000 0.000 0.339 257 Y C 0.402 176.226 175.900 -0.127 0.000 1.053 257 Y CA -0.861 57.172 58.100 -0.112 0.000 1.105 257 Y CB 1.509 39.902 38.460 -0.111 0.000 1.258 257 Y HN 0.607 nan 8.280 nan 0.000 0.478 258 E N 0.803 120.994 120.200 -0.016 0.000 2.283 258 E HA 0.557 4.907 4.350 -0.001 0.000 0.278 258 E C -0.475 176.083 176.600 -0.071 0.000 1.027 258 E CA -0.272 56.065 56.400 -0.106 0.000 0.843 258 E CB 0.795 30.365 29.700 -0.216 0.000 1.062 258 E HN 0.877 nan 8.360 nan 0.000 0.401 259 G N 1.546 110.282 108.800 -0.107 0.000 2.725 259 G HA2 0.495 4.455 3.960 -0.001 0.000 0.288 259 G HA3 0.495 4.455 3.960 -0.001 0.000 0.288 259 G C -1.461 173.413 174.900 -0.043 0.000 1.399 259 G CA -0.545 44.513 45.100 -0.071 0.000 0.859 259 G HN 0.419 nan 8.290 nan 0.000 0.479 260 V N 0.510 120.434 119.914 0.017 0.000 2.407 260 V HA 0.312 4.432 4.120 -0.001 0.000 0.291 260 V C -0.969 175.245 176.094 0.202 0.000 1.018 260 V CA -0.792 61.559 62.300 0.086 0.000 0.842 260 V CB 1.654 33.512 31.823 0.058 0.000 0.996 260 V HN 0.688 nan 8.190 nan 0.000 0.426 261 W N 5.690 127.018 121.300 0.046 0.000 2.581 261 W HA 0.293 4.952 4.660 -0.001 0.000 0.359 261 W C 1.175 177.746 176.519 0.086 0.000 1.167 261 W CA -1.018 56.383 57.345 0.094 0.000 1.517 261 W CB 0.173 29.727 29.460 0.156 0.000 1.519 261 W HN 0.680 nan 8.180 nan 0.000 0.431 262 K N 3.017 123.632 120.400 0.358 0.000 2.074 262 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 262 K C 1.388 177.973 176.600 -0.025 0.000 1.048 262 K CA 1.630 57.994 56.287 0.129 0.000 0.926 262 K CB 0.195 32.758 32.500 0.107 0.000 0.713 262 K HN 0.267 nan 8.250 nan 0.000 0.444 263 K N -0.593 119.715 120.400 -0.154 0.000 2.458 263 K HA 0.005 4.324 4.320 -0.001 0.000 0.194 263 K C 0.265 176.416 176.600 -0.750 0.000 1.024 263 K CA 0.354 56.399 56.287 -0.404 0.000 1.108 263 K CB 0.408 32.669 32.500 -0.398 0.000 0.846 263 K HN 0.192 nan 8.250 nan 0.000 0.518 264 Y N -0.519 119.527 120.300 -0.423 0.000 2.641 264 Y HA 0.129 4.679 4.550 -0.000 0.000 0.248 264 Y C 0.187 175.986 175.900 -0.169 0.000 1.170 264 Y CA -0.559 57.322 58.100 -0.365 0.000 1.201 264 Y CB 0.826 38.932 38.460 -0.590 0.000 1.232 264 Y HN -0.134 nan 8.280 nan 0.000 0.537 265 S N 1.538 117.232 115.700 -0.011 0.000 3.491 265 S HA -0.228 4.242 4.470 -0.001 0.000 0.371 265 S C -0.474 174.164 174.600 0.063 0.000 0.980 265 S CA 0.645 58.859 58.200 0.025 0.000 1.204 265 S CB -1.320 61.883 63.200 0.004 0.000 0.915 265 S HN 0.388 nan 8.310 nan 0.000 0.482 266 L N 0.955 122.246 121.223 0.114 0.000 2.381 266 L HA 0.588 4.928 4.340 -0.001 0.000 0.274 266 L C 0.045 177.005 176.870 0.148 0.000 0.988 266 L CA 0.022 54.946 54.840 0.140 0.000 0.824 266 L CB 1.950 44.116 42.059 0.177 0.000 1.263 266 L HN 0.090 nan 8.230 nan 0.000 0.410 267 T N 4.790 119.394 114.554 0.083 0.000 2.832 267 T HA 0.581 4.930 4.350 -0.001 0.000 0.296 267 T C -0.218 174.501 174.700 0.032 0.000 0.968 267 T CA -0.091 61.999 62.100 -0.016 0.000 1.107 267 T CB 0.728 69.495 68.868 -0.168 0.000 0.916 267 T HN 0.585 nan 8.240 nan 0.000 0.517 268 V N 0.373 120.284 119.914 -0.005 0.000 3.074 268 V HA 1.005 5.125 4.120 -0.001 0.000 0.314 268 V C -0.293 175.830 176.094 0.048 0.000 1.117 268 V CA -1.638 60.714 62.300 0.088 0.000 1.014 268 V CB 1.621 33.508 31.823 0.108 0.000 1.057 268 V HN 0.939 nan 8.190 nan 0.000 0.438 269 A N 1.452 124.374 122.820 0.171 0.000 2.301 269 A HA 0.829 5.149 4.320 -0.001 0.000 0.312 269 A C -0.530 177.084 177.584 0.049 0.000 1.182 269 A CA -0.622 51.505 52.037 0.151 0.000 0.826 269 A CB 1.242 20.372 19.000 0.217 0.000 1.134 269 A HN 1.353 nan 8.150 nan 0.000 0.501 270 V N 3.629 123.550 119.914 0.012 0.000 2.407 270 V HA 0.246 4.366 4.120 -0.001 0.000 0.291 270 V C -0.133 175.991 176.094 0.049 0.000 1.018 270 V CA -0.673 61.594 62.300 -0.055 0.000 0.842 270 V CB 1.390 33.040 31.823 -0.288 0.000 0.996 270 V HN 0.897 nan 8.190 nan 0.000 0.426 271 K N 3.212 123.681 120.400 0.116 0.000 2.297 271 K HA 0.477 4.797 4.320 -0.001 0.000 0.286 271 K C 0.363 177.227 176.600 0.440 0.000 1.053 271 K CA -0.228 56.205 56.287 0.245 0.000 0.940 271 K CB 1.222 33.854 32.500 0.221 0.000 1.019 271 K HN 0.825 nan 8.250 nan 0.000 0.475 272 T N 0.312 115.104 114.554 0.397 0.000 2.895 272 T HA 0.443 4.792 4.350 -0.001 0.000 0.283 272 T C -0.530 174.223 174.700 0.090 0.000 1.014 272 T CA -1.038 61.294 62.100 0.387 0.000 1.037 272 T CB 1.020 70.126 68.868 0.397 0.000 1.006 272 T HN 0.286 nan 8.240 nan 0.000 0.468 273 L N 2.520 123.582 121.223 -0.269 0.000 2.282 273 L HA 0.509 4.848 4.340 -0.001 0.000 0.288 273 L C 0.238 176.998 176.870 -0.183 0.000 1.033 273 L CA -0.478 54.036 54.840 -0.543 0.000 0.807 273 L CB 0.826 42.252 42.059 -1.056 0.000 1.209 273 L HN 0.751 nan 8.230 nan 0.000 0.423 274 K N 3.422 123.762 120.400 -0.100 0.000 2.542 274 K HA -0.046 4.274 4.320 -0.001 0.000 0.276 274 K C 0.878 177.434 176.600 -0.074 0.000 0.963 274 K CA 0.071 56.331 56.287 -0.045 0.000 0.975 274 K CB 0.484 32.978 32.500 -0.010 0.000 0.901 274 K HN 0.599 nan 8.250 nan 0.000 0.506 275 E N 1.501 121.662 120.200 -0.064 0.000 2.012 275 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 275 E C 0.256 176.820 176.600 -0.060 0.000 1.007 275 E CA 1.503 57.853 56.400 -0.084 0.000 0.816 275 E CB -0.184 29.478 29.700 -0.064 0.000 0.762 275 E HN 0.547 nan 8.360 nan 0.000 0.451 276 D N 1.355 121.734 120.400 -0.034 0.000 2.518 276 D HA 0.119 4.759 4.640 -0.001 0.000 0.230 276 D C -1.175 175.118 176.300 -0.011 0.000 1.138 276 D CA -0.165 53.823 54.000 -0.020 0.000 0.964 276 D CB 0.146 40.937 40.800 -0.015 0.000 1.011 276 D HN -0.053 nan 8.370 nan 0.000 0.517 277 T N -0.046 114.502 114.554 -0.010 0.000 2.907 277 T HA 0.389 4.739 4.350 -0.001 0.000 0.292 277 T C 0.395 175.089 174.700 -0.010 0.000 1.043 277 T CA -0.945 61.150 62.100 -0.009 0.000 1.003 277 T CB 1.672 70.523 68.868 -0.029 0.000 1.084 277 T HN 0.038 nan 8.240 nan 0.000 0.483 278 M N 1.034 120.626 119.600 -0.014 0.000 2.673 278 M HA 0.377 4.856 4.480 -0.001 0.000 0.334 278 M C 0.450 176.723 176.300 -0.045 0.000 1.211 278 M CA -0.005 55.283 55.300 -0.020 0.000 0.962 278 M CB -0.574 32.019 32.600 -0.012 0.000 1.343 278 M HN 0.793 nan 8.290 nan 0.000 0.511 279 E N -1.782 118.370 120.200 -0.079 0.000 2.812 279 E HA 0.143 4.492 4.350 -0.001 0.000 0.211 279 E C 1.323 177.792 176.600 -0.218 0.000 0.986 279 E CA -0.096 56.194 56.400 -0.184 0.000 1.119 279 E CB 0.718 30.256 29.700 -0.270 0.000 1.046 279 E HN 0.125 nan 8.360 nan 0.000 0.474 280 V N 1.522 121.371 119.914 -0.110 0.000 2.252 280 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 280 V C 2.116 178.156 176.094 -0.090 0.000 1.056 280 V CA 1.927 64.176 62.300 -0.085 0.000 1.022 280 V CB -0.202 31.580 31.823 -0.067 0.000 0.641 280 V HN 0.331 nan 8.190 nan 0.000 0.445 281 E N -0.030 120.109 120.200 -0.100 0.000 2.077 281 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 281 E C 2.134 178.680 176.600 -0.090 0.000 0.989 281 E CA 1.197 57.544 56.400 -0.089 0.000 0.800 281 E CB -0.336 29.323 29.700 -0.068 0.000 0.746 281 E HN 0.682 nan 8.360 nan 0.000 0.452 282 E N -0.207 119.910 120.200 -0.139 0.000 2.418 282 E HA -0.048 4.301 4.350 -0.001 0.000 0.197 282 E C 1.454 177.948 176.600 -0.177 0.000 1.026 282 E CA 0.163 56.475 56.400 -0.147 0.000 0.862 282 E CB -0.222 29.376 29.700 -0.170 0.000 0.799 282 E HN 0.195 nan 8.360 nan 0.000 0.518 283 F N 0.182 119.895 119.950 -0.394 0.000 2.092 283 F HA -0.008 4.518 4.527 -0.001 0.000 0.286 283 F C 1.485 177.235 175.800 -0.083 0.000 1.116 283 F CA 0.636 58.513 58.000 -0.206 0.000 1.185 283 F CB -0.235 38.648 39.000 -0.195 0.000 1.034 283 F HN -0.073 nan 8.300 nan 0.000 0.479 284 L N 1.139 122.333 121.223 -0.048 0.000 2.447 284 L HA -0.171 4.168 4.340 -0.001 0.000 0.225 284 L C 2.082 178.859 176.870 -0.156 0.000 1.148 284 L CA 1.270 56.014 54.840 -0.160 0.000 0.808 284 L CB -1.353 40.623 42.059 -0.138 0.000 0.928 284 L HN 0.142 nan 8.230 nan 0.000 0.448 285 K N 0.361 120.691 120.400 -0.116 0.000 2.057 285 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 285 K C 2.068 178.614 176.600 -0.090 0.000 1.049 285 K CA 1.544 57.782 56.287 -0.082 0.000 0.931 285 K CB -0.102 32.373 32.500 -0.041 0.000 0.714 285 K HN 0.448 nan 8.250 nan 0.000 0.440 286 E N -0.439 119.692 120.200 -0.115 0.000 2.038 286 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 286 E C 1.767 178.278 176.600 -0.148 0.000 1.000 286 E CA 1.407 57.748 56.400 -0.098 0.000 0.803 286 E CB -0.324 29.306 29.700 -0.115 0.000 0.750 286 E HN 0.341 nan 8.360 nan 0.000 0.448 287 A N 0.968 123.650 122.820 -0.230 0.000 1.978 287 A HA -0.121 4.199 4.320 -0.001 0.000 0.220 287 A C 2.355 179.778 177.584 -0.269 0.000 1.170 287 A CA 1.869 53.748 52.037 -0.263 0.000 0.636 287 A CB -0.758 18.087 19.000 -0.257 0.000 0.810 287 A HN 0.448 nan 8.150 nan 0.000 0.448 288 A N -1.006 121.702 122.820 -0.187 0.000 2.066 288 A HA 0.145 4.464 4.320 -0.001 0.000 0.218 288 A C 2.196 179.712 177.584 -0.113 0.000 1.157 288 A CA 1.459 53.408 52.037 -0.146 0.000 0.670 288 A CB -0.602 18.343 19.000 -0.091 0.000 0.804 288 A HN 0.814 nan 8.150 nan 0.000 0.453 289 V N -0.666 119.188 119.914 -0.100 0.000 2.725 289 V HA -0.085 4.034 4.120 -0.001 0.000 0.247 289 V C 2.134 178.115 176.094 -0.189 0.000 1.058 289 V CA 1.781 64.059 62.300 -0.036 0.000 1.080 289 V CB -0.350 31.501 31.823 0.046 0.000 0.713 289 V HN 0.583 nan 8.190 nan 0.000 0.465 290 M N -0.545 118.877 119.600 -0.297 0.000 2.394 290 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 290 M C 1.987 178.000 176.300 -0.477 0.000 1.073 290 M CA 1.507 56.552 55.300 -0.425 0.000 1.111 290 M CB -0.277 32.099 32.600 -0.373 0.000 1.401 290 M HN 0.249 nan 8.290 nan 0.000 0.448 291 K N 0.193 120.284 120.400 -0.515 0.000 2.283 291 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 291 K C 1.066 177.600 176.600 -0.109 0.000 1.048 291 K CA 0.705 56.694 56.287 -0.497 0.000 0.948 291 K CB 0.099 32.325 32.500 -0.456 0.000 0.742 291 K HN 0.278 nan 8.250 nan 0.000 0.458 292 E N 0.700 120.825 120.200 -0.126 0.000 2.501 292 E HA 0.136 4.486 4.350 -0.001 0.000 0.200 292 E C 0.307 176.799 176.600 -0.180 0.000 1.016 292 E CA 0.125 56.495 56.400 -0.051 0.000 0.921 292 E CB 0.282 30.029 29.700 0.078 0.000 1.034 292 E HN 0.397 nan 8.360 nan 0.000 0.468 293 I N -2.767 117.672 120.570 -0.219 0.000 2.722 293 I HA 0.551 4.721 4.170 -0.001 0.000 0.295 293 I C -0.936 175.094 176.117 -0.144 0.000 1.161 293 I CA -1.034 60.143 61.300 -0.204 0.000 1.032 293 I CB 2.579 40.328 38.000 -0.418 0.000 1.244 293 I HN -0.297 nan 8.210 nan 0.000 0.421 294 K N 4.716 125.055 120.400 -0.101 0.000 2.588 294 K HA 0.462 4.782 4.320 -0.001 0.000 0.250 294 K C -1.949 174.402 176.600 -0.415 0.000 0.972 294 K CA -0.544 55.639 56.287 -0.172 0.000 0.821 294 K CB 1.489 33.964 32.500 -0.042 0.000 1.249 294 K HN 0.909 nan 8.250 nan 0.000 0.442 295 H N 4.125 122.897 119.070 -0.496 0.000 3.112 295 H HA 0.179 4.735 4.556 -0.001 0.000 0.347 295 H C -2.434 172.718 175.328 -0.293 0.000 1.188 295 H CA -1.258 54.450 56.048 -0.567 0.000 1.240 295 H CB 2.345 31.555 29.762 -0.920 0.000 1.920 295 H HN 0.328 nan 8.280 nan 0.000 0.535 296 P HA -0.116 nan 4.420 nan 0.000 0.217 296 P C 0.123 177.374 177.300 -0.082 0.000 1.148 296 P CA 1.631 64.543 63.100 -0.313 0.000 0.834 296 P CB 0.295 31.764 31.700 -0.385 0.000 0.783 297 N N -1.941 116.865 118.700 0.177 0.000 2.204 297 N HA 0.171 4.911 4.740 -0.001 0.000 0.219 297 N C -0.323 175.230 175.510 0.072 0.000 1.151 297 N CA -0.095 53.021 53.050 0.111 0.000 0.867 297 N CB 0.126 38.653 38.487 0.068 0.000 1.043 297 N HN 0.081 nan 8.380 nan 0.000 0.516 298 L N 0.896 122.180 121.223 0.103 0.000 2.296 298 L HA 0.414 4.754 4.340 -0.001 0.000 0.286 298 L C 0.075 177.042 176.870 0.163 0.000 1.023 298 L CA -0.960 53.985 54.840 0.174 0.000 0.812 298 L CB 1.709 43.815 42.059 0.077 0.000 1.223 298 L HN -0.105 nan 8.230 nan 0.000 0.421 299 V N 3.275 123.336 119.914 0.245 0.000 2.617 299 V HA -0.065 4.055 4.120 -0.001 0.000 0.304 299 V C 0.247 176.439 176.094 0.162 0.000 1.040 299 V CA 0.210 62.607 62.300 0.161 0.000 1.149 299 V CB 1.390 33.278 31.823 0.107 0.000 0.914 299 V HN 0.840 nan 8.190 nan 0.000 0.487 300 Q N 4.857 124.704 119.800 0.078 0.000 2.241 300 Q HA 0.442 4.782 4.340 -0.001 0.000 0.254 300 Q C -0.825 175.201 176.000 0.044 0.000 0.917 300 Q CA -0.368 55.458 55.803 0.038 0.000 0.919 300 Q CB 1.577 30.340 28.738 0.041 0.000 1.237 300 Q HN 0.748 nan 8.270 nan 0.000 0.434 301 L N 4.848 126.056 121.223 -0.025 0.000 2.380 301 L HA 0.232 4.571 4.340 -0.001 0.000 0.273 301 L C -0.570 176.369 176.870 0.115 0.000 1.138 301 L CA 0.542 55.343 54.840 -0.066 0.000 0.832 301 L CB 0.395 42.245 42.059 -0.349 0.000 1.124 301 L HN 0.985 nan 8.230 nan 0.000 0.454 302 L N 3.809 125.122 121.223 0.151 0.000 2.488 302 L HA 0.529 4.868 4.340 -0.001 0.000 0.186 302 L C 0.979 178.026 176.870 0.294 0.000 1.124 302 L CA 0.415 55.427 54.840 0.287 0.000 0.838 302 L CB -0.357 41.835 42.059 0.221 0.000 1.107 302 L HN 0.769 nan 8.230 nan 0.000 0.494 303 G N -0.430 108.389 108.800 0.032 0.000 2.690 303 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 303 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 303 G C -1.697 173.216 174.900 0.023 0.000 1.403 303 G CA -0.261 44.852 45.100 0.022 0.000 0.864 303 G HN -0.058 nan 8.290 nan 0.000 0.480 304 V N -3.066 116.901 119.914 0.088 0.000 2.823 304 V HA 0.732 4.851 4.120 -0.001 0.000 0.312 304 V C -0.491 175.684 176.094 0.135 0.000 1.072 304 V CA -1.136 61.224 62.300 0.100 0.000 0.937 304 V CB 1.321 33.185 31.823 0.068 0.000 1.013 304 V HN 0.887 nan 8.190 nan 0.000 0.430 305 C N 3.301 122.722 119.300 0.201 0.000 2.301 305 C HA 0.603 5.063 4.460 -0.001 0.000 0.313 305 C C 1.450 176.617 174.990 0.295 0.000 1.121 305 C CA 0.301 59.429 59.018 0.184 0.000 1.507 305 C CB -0.339 27.467 27.740 0.111 0.000 1.975 305 C HN 1.084 nan 8.230 nan 0.000 0.425 306 T N -0.900 113.803 114.554 0.249 0.000 3.092 306 T HA 0.074 4.423 4.350 -0.001 0.000 0.258 306 T C 1.677 176.604 174.700 0.379 0.000 1.031 306 T CA 0.022 62.294 62.100 0.285 0.000 0.925 306 T CB -0.076 68.810 68.868 0.029 0.000 1.036 306 T HN 0.477 nan 8.240 nan 0.000 0.544 307 R N 1.910 122.563 120.500 0.255 0.000 2.070 307 R HA 0.106 4.445 4.340 -0.001 0.000 0.232 307 R C 0.655 177.047 176.300 0.155 0.000 1.138 307 R CA 1.650 57.846 56.100 0.159 0.000 0.936 307 R CB -0.295 30.042 30.300 0.062 0.000 0.839 307 R HN 0.813 nan 8.270 nan 0.000 0.429 308 E N -1.880 118.302 120.200 -0.030 0.000 2.429 308 E HA 0.381 4.731 4.350 -0.001 0.000 0.280 308 E C -2.990 173.171 176.600 -0.731 0.000 1.068 308 E CA -2.099 54.113 56.400 -0.312 0.000 0.837 308 E CB 0.783 30.378 29.700 -0.175 0.000 1.357 308 E HN -0.229 nan 8.360 nan 0.000 0.455 309 P HA 0.200 nan 4.420 nan 0.000 0.265 309 P C -2.410 174.613 177.300 -0.463 0.000 1.193 309 P CA -0.699 61.984 63.100 -0.694 0.000 0.765 309 P CB -0.195 31.248 31.700 -0.428 0.000 0.823 310 P HA 0.223 nan 4.420 nan 0.000 0.278 310 P C -0.635 176.338 177.300 -0.545 0.000 1.238 310 P CA -0.216 62.626 63.100 -0.430 0.000 0.794 310 P CB 0.419 32.017 31.700 -0.169 0.000 0.955 311 F N 0.797 120.652 119.950 -0.158 0.000 2.410 311 F HA 0.301 4.828 4.527 -0.000 0.000 0.334 311 F C 0.626 176.583 175.800 0.261 0.000 1.134 311 F CA 0.284 58.270 58.000 -0.023 0.000 1.227 311 F CB 0.507 39.551 39.000 0.074 0.000 1.194 311 F HN 0.224 nan 8.300 nan 0.000 0.571 312 Y N 2.380 122.928 120.300 0.413 0.000 2.373 312 Y HA 0.498 5.047 4.550 -0.001 0.000 0.336 312 Y C -0.507 175.546 175.900 0.255 0.000 0.979 312 Y CA -1.155 57.124 58.100 0.299 0.000 1.080 312 Y CB 1.818 40.360 38.460 0.137 0.000 1.190 312 Y HN 0.262 nan 8.280 nan 0.000 0.446 313 I N 5.511 126.294 120.570 0.356 0.000 2.330 313 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 313 I C -0.710 175.433 176.117 0.043 0.000 1.001 313 I CA -0.497 60.855 61.300 0.088 0.000 1.193 313 I CB 1.168 39.101 38.000 -0.111 0.000 1.345 313 I HN 0.411 nan 8.210 nan 0.000 0.461 314 I N 7.781 128.349 120.570 -0.004 0.000 2.315 314 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 314 I C -0.128 175.986 176.117 -0.004 0.000 1.006 314 I CA 0.133 61.407 61.300 -0.043 0.000 1.265 314 I CB 0.669 38.578 38.000 -0.152 0.000 1.387 314 I HN 0.366 nan 8.210 nan 0.000 0.475 315 I N 5.065 125.658 120.570 0.037 0.000 2.608 315 I HA 0.257 4.426 4.170 -0.001 0.000 0.295 315 I C 0.241 176.430 176.117 0.120 0.000 1.049 315 I CA -0.963 60.377 61.300 0.068 0.000 1.063 315 I CB 1.996 40.031 38.000 0.059 0.000 1.248 315 I HN 0.587 nan 8.210 nan 0.000 0.424 316 E N 4.741 125.017 120.200 0.126 0.000 2.765 316 E HA -0.139 4.211 4.350 -0.001 0.000 0.256 316 E C -1.353 175.350 176.600 0.173 0.000 0.935 316 E CA 0.144 56.633 56.400 0.149 0.000 0.954 316 E CB 0.531 30.294 29.700 0.106 0.000 0.908 316 E HN 0.364 nan 8.360 nan 0.000 0.500 317 F N 5.465 125.443 119.950 0.046 0.000 2.384 317 F HA 0.290 4.817 4.527 -0.000 0.000 0.338 317 F C -0.309 175.506 175.800 0.025 0.000 1.103 317 F CA -0.517 57.502 58.000 0.032 0.000 1.157 317 F CB 0.867 39.890 39.000 0.038 0.000 1.167 317 F HN 0.390 nan 8.300 nan 0.000 0.529 318 M N 5.925 125.035 119.600 -0.816 0.000 2.197 318 M HA 0.173 4.653 4.480 -0.001 0.000 0.301 318 M C 0.689 176.413 176.300 -0.959 0.000 0.987 318 M CA -0.366 54.562 55.300 -0.621 0.000 0.921 318 M CB 1.610 34.020 32.600 -0.317 0.000 1.569 318 M HN 0.681 nan 8.290 nan 0.000 0.431 319 T N 0.170 114.340 114.554 -0.640 0.000 2.995 319 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 319 T C 1.187 175.660 174.700 -0.379 0.000 1.091 319 T CA 1.354 63.139 62.100 -0.526 0.000 1.128 319 T CB -0.138 68.572 68.868 -0.264 0.000 0.891 319 T HN 0.569 nan 8.240 nan 0.000 0.492 320 Y N 1.216 121.434 120.300 -0.136 0.000 2.458 320 Y HA 0.411 4.961 4.550 -0.001 0.000 0.256 320 Y C 1.833 177.745 175.900 0.020 0.000 1.159 320 Y CA -0.106 58.010 58.100 0.025 0.000 1.261 320 Y CB 0.293 38.839 38.460 0.144 0.000 1.119 320 Y HN 0.441 nan 8.280 nan 0.000 0.524 321 G N 1.510 110.321 108.800 0.018 0.000 2.525 321 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.248 321 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.248 321 G C -0.401 174.501 174.900 0.003 0.000 1.238 321 G CA -0.225 44.878 45.100 0.005 0.000 0.926 321 G HN 0.565 nan 8.290 nan 0.000 0.574 322 N N 0.222 118.936 118.700 0.023 0.000 2.525 322 N HA 0.434 5.174 4.740 -0.001 0.000 0.271 322 N C 1.247 176.784 175.510 0.045 0.000 1.194 322 N CA 0.135 53.187 53.050 0.004 0.000 0.964 322 N CB 1.281 39.767 38.487 -0.002 0.000 1.126 322 N HN 1.001 nan 8.380 nan 0.000 0.452 323 L N 1.931 123.152 121.223 -0.003 0.000 2.131 323 L HA 0.014 4.353 4.340 -0.001 0.000 0.210 323 L C 1.671 178.604 176.870 0.105 0.000 1.092 323 L CA 1.290 56.139 54.840 0.015 0.000 0.759 323 L CB -0.833 41.191 42.059 -0.057 0.000 0.903 323 L HN 0.822 nan 8.230 nan 0.000 0.435 324 L N -0.518 120.755 121.223 0.084 0.000 2.017 324 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 324 L C 2.039 178.985 176.870 0.125 0.000 1.073 324 L CA 1.946 56.850 54.840 0.108 0.000 0.745 324 L CB -0.936 41.181 42.059 0.097 0.000 0.894 324 L HN 0.311 nan 8.230 nan 0.000 0.432 325 D N -1.790 118.683 120.400 0.121 0.000 2.183 325 D HA -0.222 4.417 4.640 -0.001 0.000 0.203 325 D C 1.986 178.371 176.300 0.143 0.000 0.969 325 D CA 1.312 55.382 54.000 0.117 0.000 0.842 325 D CB -0.170 40.692 40.800 0.103 0.000 0.957 325 D HN 0.491 nan 8.370 nan 0.000 0.484 326 Y N 1.312 121.641 120.300 0.048 0.000 2.181 326 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 326 Y C 2.219 178.144 175.900 0.043 0.000 1.146 326 Y CA 1.188 59.310 58.100 0.036 0.000 1.164 326 Y CB -0.192 38.276 38.460 0.014 0.000 0.982 326 Y HN -0.120 nan 8.280 nan 0.000 0.515 327 L N -0.396 120.975 121.223 0.246 0.000 2.109 327 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 327 L C 2.511 179.479 176.870 0.163 0.000 1.086 327 L CA 1.259 56.224 54.840 0.208 0.000 0.760 327 L CB -0.340 41.811 42.059 0.153 0.000 0.910 327 L HN 0.102 nan 8.230 nan 0.000 0.437 328 R N -0.393 120.172 120.500 0.110 0.000 2.115 328 R HA -0.121 4.218 4.340 -0.001 0.000 0.226 328 R C 1.870 178.178 176.300 0.013 0.000 1.100 328 R CA 1.168 57.313 56.100 0.075 0.000 0.980 328 R CB 0.026 30.371 30.300 0.075 0.000 0.875 328 R HN 0.385 nan 8.270 nan 0.000 0.445 329 E N -0.387 119.799 120.200 -0.024 0.000 2.389 329 E HA -0.002 4.347 4.350 -0.001 0.000 0.199 329 E C 0.637 177.151 176.600 -0.144 0.000 0.978 329 E CA 0.018 56.379 56.400 -0.066 0.000 0.912 329 E CB 0.318 29.996 29.700 -0.037 0.000 0.907 329 E HN 0.352 nan 8.360 nan 0.000 0.494 330 C N 1.669 120.824 119.300 -0.241 0.000 2.812 330 C HA 0.067 4.527 4.460 -0.001 0.000 0.395 330 C C 0.677 175.553 174.990 -0.191 0.000 1.256 330 C CA -1.267 57.561 59.018 -0.318 0.000 1.962 330 C CB -0.306 27.195 27.740 -0.398 0.000 2.701 330 C HN 0.222 nan 8.230 nan 0.000 0.702 331 N N 1.037 119.641 118.700 -0.160 0.000 2.411 331 N HA 0.221 4.961 4.740 -0.001 0.000 0.259 331 N C 0.976 176.413 175.510 -0.122 0.000 1.103 331 N CA -0.142 52.836 53.050 -0.120 0.000 0.954 331 N CB 0.257 38.700 38.487 -0.073 0.000 1.085 331 N HN 0.692 nan 8.380 nan 0.000 0.485 332 R N 1.763 122.147 120.500 -0.193 0.000 2.316 332 R HA -0.026 4.313 4.340 -0.001 0.000 0.202 332 R C 0.784 177.023 176.300 -0.101 0.000 1.029 332 R CA 0.584 56.538 56.100 -0.243 0.000 1.018 332 R CB 0.215 30.187 30.300 -0.546 0.000 0.888 332 R HN 0.626 nan 8.270 nan 0.000 0.471 333 Q N 0.501 120.258 119.800 -0.072 0.000 2.096 333 Q HA -0.134 4.206 4.340 -0.001 0.000 0.197 333 Q C 1.787 177.789 176.000 0.004 0.000 0.964 333 Q CA 1.256 57.041 55.803 -0.029 0.000 0.838 333 Q CB -0.078 28.643 28.738 -0.028 0.000 0.906 333 Q HN 0.242 nan 8.270 nan 0.000 0.444 334 E N 0.406 120.613 120.200 0.011 0.000 2.047 334 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 334 E C 0.193 176.815 176.600 0.037 0.000 0.987 334 E CA 0.621 57.054 56.400 0.056 0.000 0.799 334 E CB 0.320 30.066 29.700 0.077 0.000 0.752 334 E HN 0.041 nan 8.360 nan 0.000 0.449 335 V N 3.541 123.462 119.914 0.012 0.000 2.125 335 V HA 0.186 4.306 4.120 -0.001 0.000 0.263 335 V C -0.299 175.862 176.094 0.112 0.000 1.365 335 V CA -0.414 61.886 62.300 -0.000 0.000 1.276 335 V CB -0.880 30.989 31.823 0.076 0.000 1.350 335 V HN 0.281 nan 8.190 nan 0.000 0.487 336 N N 2.768 121.507 118.700 0.064 0.000 2.495 336 N HA 0.486 5.226 4.740 -0.001 0.000 0.294 336 N C 1.517 177.080 175.510 0.089 0.000 1.276 336 N CA -0.091 53.017 53.050 0.096 0.000 0.973 336 N CB 0.451 38.971 38.487 0.056 0.000 1.143 336 N HN 0.179 nan 8.380 nan 0.000 0.589 337 A N 0.006 122.876 122.820 0.082 0.000 1.894 337 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 337 A C 2.201 179.837 177.584 0.087 0.000 1.237 337 A CA 3.285 55.364 52.037 0.069 0.000 0.660 337 A CB -1.639 17.396 19.000 0.059 0.000 0.835 337 A HN 0.489 nan 8.150 nan 0.000 0.461 338 V N -0.587 119.393 119.914 0.109 0.000 2.332 338 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 338 V C 2.503 178.728 176.094 0.219 0.000 1.055 338 V CA 2.051 64.465 62.300 0.189 0.000 1.038 338 V CB -1.018 30.903 31.823 0.163 0.000 0.651 338 V HN 0.398 nan 8.190 nan 0.000 0.450 339 V N -0.206 119.775 119.914 0.111 0.000 2.427 339 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 339 V C 2.316 178.416 176.094 0.010 0.000 1.051 339 V CA 1.645 63.978 62.300 0.055 0.000 1.048 339 V CB -0.545 31.180 31.823 -0.164 0.000 0.666 339 V HN 0.448 nan 8.190 nan 0.000 0.456 340 L N -0.769 120.441 121.223 -0.021 0.000 2.042 340 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 340 L C 2.475 179.312 176.870 -0.055 0.000 1.076 340 L CA 1.135 55.923 54.840 -0.086 0.000 0.749 340 L CB -0.686 41.300 42.059 -0.121 0.000 0.893 340 L HN 0.293 nan 8.230 nan 0.000 0.432 341 L N -0.983 120.272 121.223 0.054 0.000 2.131 341 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 341 L C 2.445 179.250 176.870 -0.108 0.000 1.092 341 L CA 1.763 56.673 54.840 0.116 0.000 0.759 341 L CB -1.430 40.807 42.059 0.297 0.000 0.903 341 L HN 0.284 nan 8.230 nan 0.000 0.435 342 Y N 0.028 120.106 120.300 -0.370 0.000 2.220 342 Y HA -0.186 4.363 4.550 -0.001 0.000 0.291 342 Y C 2.606 178.261 175.900 -0.409 0.000 1.129 342 Y CA 1.283 58.955 58.100 -0.714 0.000 1.161 342 Y CB -0.223 37.930 38.460 -0.511 0.000 0.997 342 Y HN 0.075 nan 8.280 nan 0.000 0.522 343 M N -0.119 119.258 119.600 -0.371 0.000 2.065 343 M HA -0.246 4.234 4.480 -0.001 0.000 0.259 343 M C 2.475 178.558 176.300 -0.363 0.000 1.069 343 M CA 2.165 57.232 55.300 -0.389 0.000 1.110 343 M CB -0.648 31.797 32.600 -0.260 0.000 1.328 343 M HN 0.371 nan 8.290 nan 0.000 0.405 344 A N -0.356 122.234 122.820 -0.383 0.000 1.933 344 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 344 A C 2.168 179.451 177.584 -0.502 0.000 1.175 344 A CA 2.204 53.925 52.037 -0.527 0.000 0.628 344 A CB -1.176 17.243 19.000 -0.968 0.000 0.814 344 A HN 0.507 nan 8.150 nan 0.000 0.444 345 T N 0.182 114.481 114.554 -0.424 0.000 2.746 345 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 345 T C 2.055 176.708 174.700 -0.078 0.000 1.039 345 T CA 1.783 63.778 62.100 -0.176 0.000 1.142 345 T CB -0.277 68.498 68.868 -0.155 0.000 0.866 345 T HN 0.651 nan 8.240 nan 0.000 0.444 346 Q N 0.228 119.881 119.800 -0.245 0.000 2.046 346 Q HA 0.020 4.359 4.340 -0.001 0.000 0.200 346 Q C 2.396 178.305 176.000 -0.153 0.000 0.975 346 Q CA 1.200 56.878 55.803 -0.209 0.000 0.836 346 Q CB -0.356 28.148 28.738 -0.390 0.000 0.896 346 Q HN 0.507 nan 8.270 nan 0.000 0.428 347 I N 0.895 121.370 120.570 -0.158 0.000 2.226 347 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 347 I C 2.599 178.598 176.117 -0.197 0.000 1.100 347 I CA 1.345 62.574 61.300 -0.118 0.000 1.374 347 I CB -0.399 37.607 38.000 0.010 0.000 1.057 347 I HN 0.225 nan 8.210 nan 0.000 0.413 348 S N -0.618 114.979 115.700 -0.173 0.000 2.402 348 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 348 S C 2.120 176.560 174.600 -0.268 0.000 1.021 348 S CA 1.379 59.379 58.200 -0.333 0.000 0.974 348 S CB -0.501 62.594 63.200 -0.175 0.000 0.800 348 S HN 0.414 nan 8.310 nan 0.000 0.484 349 S N 2.085 117.673 115.700 -0.187 0.000 2.356 349 S HA 0.013 4.482 4.470 -0.001 0.000 0.223 349 S C 2.200 176.524 174.600 -0.460 0.000 1.032 349 S CA 1.241 59.204 58.200 -0.394 0.000 1.005 349 S CB -1.015 62.074 63.200 -0.185 0.000 0.867 349 S HN 0.793 nan 8.310 nan 0.000 0.449 350 A N 1.947 124.481 122.820 -0.475 0.000 1.892 350 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 350 A C 2.262 179.542 177.584 -0.506 0.000 1.188 350 A CA 1.939 53.575 52.037 -0.668 0.000 0.631 350 A CB -0.626 18.162 19.000 -0.353 0.000 0.822 350 A HN 0.567 nan 8.150 nan 0.000 0.447 351 M N -0.879 118.367 119.600 -0.590 0.000 2.254 351 M HA -0.052 4.428 4.480 -0.001 0.000 0.265 351 M C 1.957 177.899 176.300 -0.597 0.000 1.066 351 M CA 1.436 56.218 55.300 -0.863 0.000 1.123 351 M CB -1.305 30.127 32.600 -1.945 0.000 1.388 351 M HN 0.715 nan 8.290 nan 0.000 0.425 352 E N -0.294 119.682 120.200 -0.373 0.000 2.153 352 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 352 E C 2.001 178.553 176.600 -0.079 0.000 0.988 352 E CA 1.242 57.582 56.400 -0.101 0.000 0.811 352 E CB -0.157 29.482 29.700 -0.102 0.000 0.746 352 E HN 0.537 nan 8.360 nan 0.000 0.466 353 Y N 0.283 120.407 120.300 -0.293 0.000 2.220 353 Y HA -0.157 4.393 4.550 -0.001 0.000 0.291 353 Y C 1.867 177.661 175.900 -0.176 0.000 1.129 353 Y CA 0.944 58.903 58.100 -0.236 0.000 1.161 353 Y CB -0.119 38.103 38.460 -0.397 0.000 0.997 353 Y HN 0.062 nan 8.280 nan 0.000 0.522 354 L N 1.213 122.369 121.223 -0.112 0.000 2.046 354 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 354 L C 2.507 179.363 176.870 -0.023 0.000 1.077 354 L CA 2.086 56.871 54.840 -0.091 0.000 0.747 354 L CB -1.460 40.618 42.059 0.030 0.000 0.896 354 L HN 0.428 nan 8.230 nan 0.000 0.432 355 E N 0.336 120.539 120.200 0.006 0.000 2.070 355 E HA -0.290 4.060 4.350 -0.001 0.000 0.197 355 E C 2.103 178.719 176.600 0.027 0.000 1.004 355 E CA 1.848 58.303 56.400 0.092 0.000 0.805 355 E CB 0.015 29.829 29.700 0.190 0.000 0.744 355 E HN 0.605 nan 8.360 nan 0.000 0.451 356 K N 0.321 120.690 120.400 -0.052 0.000 2.148 356 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 356 K C 1.704 178.262 176.600 -0.071 0.000 1.050 356 K CA 1.274 57.523 56.287 -0.063 0.000 0.942 356 K CB -0.133 32.317 32.500 -0.083 0.000 0.724 356 K HN -0.017 nan 8.250 nan 0.000 0.446 357 K N 0.998 121.328 120.400 -0.118 0.000 2.487 357 K HA 0.035 4.355 4.320 -0.001 0.000 0.192 357 K C -0.066 176.641 176.600 0.178 0.000 1.027 357 K CA 0.041 56.321 56.287 -0.012 0.000 1.054 357 K CB -0.241 32.171 32.500 -0.147 0.000 0.824 357 K HN 0.306 nan 8.250 nan 0.000 0.510 358 N N 0.326 119.090 118.700 0.106 0.000 2.725 358 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 358 N C -1.144 174.393 175.510 0.046 0.000 1.103 358 N CA 0.173 53.262 53.050 0.066 0.000 0.707 358 N CB -0.643 37.845 38.487 0.002 0.000 1.043 358 N HN 0.019 nan 8.380 nan 0.000 0.553 359 F N 1.046 120.974 119.950 -0.035 0.000 2.399 359 F HA 0.585 5.111 4.527 -0.001 0.000 0.328 359 F C 1.049 176.875 175.800 0.043 0.000 1.084 359 F CA -0.582 57.412 58.000 -0.010 0.000 1.053 359 F CB 0.979 39.959 39.000 -0.032 0.000 1.209 359 F HN 0.020 nan 8.300 nan 0.000 0.502 360 I N -0.632 120.058 120.570 0.200 0.000 2.785 360 I HA 0.400 4.570 4.170 -0.001 0.000 0.302 360 I C 0.069 176.324 176.117 0.231 0.000 1.069 360 I CA -0.644 60.781 61.300 0.209 0.000 1.045 360 I CB 2.240 40.329 38.000 0.148 0.000 1.236 360 I HN 0.638 nan 8.210 nan 0.000 0.429 361 H N 4.039 123.204 119.070 0.159 0.000 2.439 361 H HA 0.264 4.820 4.556 -0.001 0.000 0.299 361 H C 0.901 176.261 175.328 0.054 0.000 1.033 361 H CA 1.202 57.330 56.048 0.134 0.000 1.348 361 H CB 0.590 30.422 29.762 0.115 0.000 1.449 361 H HN 0.842 nan 8.280 nan 0.000 0.544 362 R N -0.648 119.961 120.500 0.182 0.000 3.746 362 R HA -0.164 4.175 4.340 -0.001 0.000 0.465 362 R C -0.433 175.914 176.300 0.079 0.000 0.725 362 R CA 1.475 57.581 56.100 0.010 0.000 1.545 362 R CB -1.378 28.733 30.300 -0.315 0.000 2.197 362 R HN 0.323 nan 8.270 nan 0.000 0.438 363 D N 0.529 121.085 120.400 0.260 0.000 2.952 363 D HA 0.160 4.799 4.640 -0.001 0.000 0.373 363 D C -1.066 175.396 176.300 0.269 0.000 1.360 363 D CA -0.353 53.767 54.000 0.199 0.000 0.788 363 D CB 0.249 41.066 40.800 0.029 0.000 1.192 363 D HN -0.020 nan 8.370 nan 0.000 0.462 364 L N 1.644 123.033 121.223 0.276 0.000 2.410 364 L HA 0.614 4.953 4.340 -0.001 0.000 0.273 364 L C -0.358 176.579 176.870 0.113 0.000 1.144 364 L CA 0.231 55.102 54.840 0.052 0.000 0.863 364 L CB 0.355 42.487 42.059 0.122 0.000 1.140 364 L HN 0.236 nan 8.230 nan 0.000 0.463 365 A N 3.786 126.606 122.820 0.002 0.000 2.569 365 A HA 0.634 4.954 4.320 -0.001 0.000 0.292 365 A C 0.478 178.059 177.584 -0.005 0.000 1.032 365 A CA -0.150 51.901 52.037 0.024 0.000 0.669 365 A CB -0.088 18.630 19.000 -0.471 0.000 1.290 365 A HN 1.032 nan 8.150 nan 0.000 0.422 366 A N 0.987 123.864 122.820 0.095 0.000 1.892 366 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 366 A C 1.962 179.534 177.584 -0.020 0.000 1.188 366 A CA 2.321 54.384 52.037 0.043 0.000 0.631 366 A CB -0.681 18.386 19.000 0.112 0.000 0.822 366 A HN 1.334 nan 8.150 nan 0.000 0.447 367 R N -0.870 119.600 120.500 -0.052 0.000 2.293 367 R HA -0.068 4.272 4.340 -0.001 0.000 0.219 367 R C 0.089 176.330 176.300 -0.098 0.000 1.091 367 R CA 1.619 57.674 56.100 -0.074 0.000 1.004 367 R CB -0.439 29.792 30.300 -0.115 0.000 0.865 367 R HN 0.418 nan 8.270 nan 0.000 0.469 368 N N -0.120 118.509 118.700 -0.118 0.000 2.187 368 N HA 0.117 4.856 4.740 -0.001 0.000 0.212 368 N C -0.798 174.616 175.510 -0.161 0.000 1.152 368 N CA -0.149 52.823 53.050 -0.130 0.000 0.872 368 N CB 0.631 39.056 38.487 -0.103 0.000 1.025 368 N HN 0.114 nan 8.380 nan 0.000 0.514 369 C N 1.197 120.414 119.300 -0.137 0.000 2.358 369 C HA 0.507 4.967 4.460 -0.001 0.000 0.342 369 C C -0.007 174.903 174.990 -0.134 0.000 1.234 369 C CA -0.828 58.099 59.018 -0.151 0.000 1.969 369 C CB 0.741 28.398 27.740 -0.139 0.000 2.346 369 C HN 0.141 nan 8.230 nan 0.000 0.525 370 L N 2.995 124.130 121.223 -0.146 0.000 2.331 370 L HA 0.682 5.022 4.340 -0.001 0.000 0.275 370 L C -0.175 176.592 176.870 -0.172 0.000 1.022 370 L CA -0.246 54.509 54.840 -0.141 0.000 0.812 370 L CB 1.732 43.711 42.059 -0.134 0.000 1.257 370 L HN 0.441 nan 8.230 nan 0.000 0.435 371 V N 2.484 122.290 119.914 -0.181 0.000 2.407 371 V HA 0.701 4.821 4.120 -0.001 0.000 0.291 371 V C 0.628 176.652 176.094 -0.116 0.000 1.018 371 V CA -0.587 61.562 62.300 -0.252 0.000 0.842 371 V CB 1.094 32.576 31.823 -0.568 0.000 0.996 371 V HN 0.903 nan 8.190 nan 0.000 0.426 372 G N 3.285 112.030 108.800 -0.092 0.000 2.582 372 G HA2 0.438 4.397 3.960 -0.001 0.000 0.232 372 G HA3 0.438 4.397 3.960 -0.001 0.000 0.232 372 G C -0.365 174.612 174.900 0.128 0.000 1.458 372 G CA -0.315 44.782 45.100 -0.006 0.000 1.062 372 G HN 0.611 nan 8.290 nan 0.000 0.566 373 E N -0.023 120.244 120.200 0.111 0.000 2.349 373 E HA 0.234 4.584 4.350 -0.001 0.000 0.265 373 E C 0.171 176.785 176.600 0.024 0.000 1.064 373 E CA -0.189 56.297 56.400 0.142 0.000 0.886 373 E CB 0.393 30.160 29.700 0.111 0.000 1.036 373 E HN 0.423 nan 8.360 nan 0.000 0.413 374 N N 3.616 122.259 118.700 -0.094 0.000 2.747 374 N HA -0.230 4.509 4.740 -0.001 0.000 0.249 374 N C -0.860 174.544 175.510 -0.176 0.000 1.107 374 N CA 1.126 54.036 53.050 -0.234 0.000 0.707 374 N CB -1.356 37.110 38.487 -0.035 0.000 1.054 374 N HN 0.693 nan 8.380 nan 0.000 0.555 375 H N -3.314 115.816 119.070 0.100 0.000 2.899 375 H HA -0.193 4.363 4.556 -0.001 0.000 0.282 375 H C 0.717 176.021 175.328 -0.041 0.000 1.198 375 H CA 0.842 56.905 56.048 0.026 0.000 1.140 375 H CB -1.694 28.182 29.762 0.191 0.000 1.317 375 H HN 0.481 nan 8.280 nan 0.000 0.375 376 L N 1.485 122.725 121.223 0.029 0.000 2.559 376 L HA 0.116 4.455 4.340 -0.001 0.000 0.274 376 L C 0.315 177.081 176.870 -0.173 0.000 1.205 376 L CA 0.490 55.291 54.840 -0.064 0.000 0.907 376 L CB 0.426 42.474 42.059 -0.019 0.000 1.153 376 L HN -0.009 nan 8.230 nan 0.000 0.490 377 V N 5.864 125.635 119.914 -0.239 0.000 2.487 377 V HA 0.437 4.557 4.120 -0.001 0.000 0.298 377 V C -0.307 175.679 176.094 -0.179 0.000 1.028 377 V CA -0.875 61.285 62.300 -0.234 0.000 0.860 377 V CB 1.991 33.646 31.823 -0.280 0.000 0.991 377 V HN 0.681 nan 8.190 nan 0.000 0.427 378 K N 3.075 123.388 120.400 -0.144 0.000 2.378 378 K HA 0.634 4.954 4.320 -0.001 0.000 0.252 378 K C -1.080 175.445 176.600 -0.124 0.000 0.931 378 K CA -0.925 55.302 56.287 -0.099 0.000 0.794 378 K CB 2.813 35.284 32.500 -0.048 0.000 1.181 378 K HN 0.398 nan 8.250 nan 0.000 0.425 379 V N 2.708 122.549 119.914 -0.121 0.000 2.529 379 V HA 0.123 4.242 4.120 -0.001 0.000 0.292 379 V C 0.404 176.303 176.094 -0.324 0.000 1.028 379 V CA 0.364 62.534 62.300 -0.216 0.000 1.074 379 V CB 0.452 32.151 31.823 -0.207 0.000 0.958 379 V HN 0.959 nan 8.190 nan 0.000 0.481 380 A N 3.680 126.232 122.820 -0.448 0.000 2.578 380 A HA 0.675 4.994 4.320 -0.001 0.000 0.255 380 A C 0.337 177.487 177.584 -0.722 0.000 1.251 380 A CA -0.306 51.355 52.037 -0.627 0.000 0.882 380 A CB 0.580 19.406 19.000 -0.290 0.000 1.416 380 A HN 0.790 nan 8.150 nan 0.000 0.462 381 D N -1.518 118.566 120.400 -0.527 0.000 2.956 381 D HA -0.130 4.510 4.640 -0.001 0.000 0.240 381 D C -0.691 175.390 176.300 -0.364 0.000 1.141 381 D CA 0.447 54.265 54.000 -0.303 0.000 0.820 381 D CB -0.839 39.856 40.800 -0.176 0.000 0.988 381 D HN 0.396 nan 8.370 nan 0.000 0.417 382 F N -0.255 119.653 119.950 -0.071 0.000 2.731 382 F HA 0.209 4.736 4.527 -0.001 0.000 0.304 382 F C 2.385 178.088 175.800 -0.162 0.000 1.133 382 F CA 0.424 58.340 58.000 -0.140 0.000 1.380 382 F CB 0.095 39.055 39.000 -0.067 0.000 1.079 382 F HN 0.291 nan 8.300 nan 0.000 0.550 383 G N 0.638 109.421 108.800 -0.029 0.000 2.476 383 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 383 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 383 G C 1.608 176.486 174.900 -0.037 0.000 1.164 383 G CA 0.780 45.878 45.100 -0.003 0.000 0.768 383 G HN 0.402 nan 8.290 nan 0.000 0.560 384 L N 1.235 122.384 121.223 -0.123 0.000 2.558 384 L HA 0.145 4.485 4.340 -0.001 0.000 0.225 384 L C 0.885 177.663 176.870 -0.153 0.000 1.128 384 L CA -0.350 54.398 54.840 -0.154 0.000 0.868 384 L CB -0.056 41.876 42.059 -0.212 0.000 1.006 384 L HN 0.028 nan 8.230 nan 0.000 0.454 385 S N 1.329 116.956 115.700 -0.122 0.000 2.549 385 S HA 0.281 4.751 4.470 -0.001 0.000 0.286 385 S C 0.124 174.738 174.600 0.023 0.000 1.314 385 S CA -0.165 58.033 58.200 -0.003 0.000 1.062 385 S CB 0.518 63.822 63.200 0.173 0.000 0.865 385 S HN 0.198 nan 8.310 nan 0.000 0.498 386 R N 1.100 121.591 120.500 -0.015 0.000 2.651 386 R HA 0.382 4.721 4.340 -0.001 0.000 0.278 386 R C -1.216 174.799 176.300 -0.476 0.000 1.010 386 R CA -0.946 55.052 56.100 -0.169 0.000 0.896 386 R CB 1.364 31.581 30.300 -0.140 0.000 1.211 386 R HN 0.509 nan 8.270 nan 0.000 0.456 387 L N 2.221 122.984 121.223 -0.767 0.000 2.371 387 L HA 0.461 4.800 4.340 -0.001 0.000 0.272 387 L C -0.366 176.237 176.870 -0.445 0.000 1.124 387 L CA 0.433 54.655 54.840 -1.029 0.000 0.816 387 L CB 0.623 42.105 42.059 -0.962 0.000 1.129 387 L HN 0.571 nan 8.230 nan 0.000 0.448 388 M N 3.279 122.682 119.600 -0.328 0.000 2.508 388 M HA 0.295 4.774 4.480 -0.001 0.000 0.327 388 M C 1.109 177.339 176.300 -0.117 0.000 1.160 388 M CA -0.349 54.852 55.300 -0.165 0.000 0.980 388 M CB 2.069 34.608 32.600 -0.101 0.000 1.693 388 M HN 0.838 nan 8.290 nan 0.000 0.452 389 T N -1.330 113.177 114.554 -0.078 0.000 2.976 389 T HA 0.188 4.538 4.350 -0.001 0.000 0.257 389 T C 0.916 175.595 174.700 -0.035 0.000 1.051 389 T CA 0.584 62.653 62.100 -0.052 0.000 1.141 389 T CB -0.137 68.707 68.868 -0.040 0.000 0.881 389 T HN 0.743 nan 8.240 nan 0.000 0.461 390 G N 0.543 109.325 108.800 -0.030 0.000 2.574 390 G HA2 0.388 4.348 3.960 -0.001 0.000 0.248 390 G HA3 0.388 4.348 3.960 -0.001 0.000 0.248 390 G C -0.078 174.813 174.900 -0.015 0.000 1.422 390 G CA -0.190 44.898 45.100 -0.019 0.000 1.051 390 G HN 0.173 nan 8.290 nan 0.000 0.560 391 D N -0.516 119.879 120.400 -0.008 0.000 2.348 391 D HA 0.108 4.747 4.640 -0.001 0.000 0.211 391 D C 1.403 177.708 176.300 0.009 0.000 0.998 391 D CA 0.973 54.973 54.000 0.001 0.000 0.873 391 D CB 0.376 41.175 40.800 -0.002 0.000 0.925 391 D HN 0.423 nan 8.370 nan 0.000 0.524 395 A N 2.419 125.373 122.820 0.224 0.000 2.292 395 A HA 0.603 4.923 4.320 -0.001 0.000 0.265 395 A C 0.382 178.073 177.584 0.177 0.000 1.133 395 A CA -0.190 51.931 52.037 0.140 0.000 0.807 395 A CB -0.135 19.041 19.000 0.295 0.000 1.102 395 A HN 0.846 nan 8.150 nan 0.000 0.502 396 H N -0.843 118.305 119.070 0.130 0.000 3.044 396 H HA 0.075 4.631 4.556 -0.001 0.000 0.356 396 H C 1.550 176.925 175.328 0.079 0.000 1.134 396 H CA 0.601 56.694 56.048 0.075 0.000 1.387 396 H CB 0.079 29.861 29.762 0.035 0.000 1.325 396 H HN 0.705 nan 8.280 nan 0.000 0.609 397 A N 1.695 124.623 122.820 0.180 0.000 2.225 397 A HA 0.025 4.345 4.320 -0.001 0.000 0.215 397 A C 1.669 179.298 177.584 0.076 0.000 1.164 397 A CA 1.527 53.628 52.037 0.106 0.000 0.710 397 A CB -0.278 18.759 19.000 0.061 0.000 0.780 397 A HN 0.804 nan 8.150 nan 0.000 0.473 398 G N -1.804 107.040 108.800 0.074 0.000 5.602 398 G HA2 0.492 4.452 3.960 -0.001 0.000 0.197 398 G HA3 0.492 4.452 3.960 -0.001 0.000 0.197 398 G C 0.050 174.907 174.900 -0.071 0.000 0.705 398 G CA 0.392 45.490 45.100 -0.003 0.000 0.662 398 G HN 0.684 nan 8.290 nan 0.000 0.365 399 A N 0.614 123.378 122.820 -0.093 0.000 2.332 399 A HA 0.745 5.065 4.320 -0.001 0.000 0.258 399 A C 0.192 177.372 177.584 -0.673 0.000 1.087 399 A CA -0.096 51.806 52.037 -0.226 0.000 0.802 399 A CB 0.833 19.755 19.000 -0.128 0.000 1.042 399 A HN 0.107 nan 8.150 nan 0.000 0.489 400 K N 0.127 120.212 120.400 -0.524 0.000 2.123 400 K HA 0.639 4.959 4.320 -0.001 0.000 0.259 400 K C -1.385 174.953 176.600 -0.436 0.000 0.960 400 K CA 0.085 56.050 56.287 -0.535 0.000 0.872 400 K CB 1.143 33.521 32.500 -0.203 0.000 1.079 400 K HN 0.597 nan 8.250 nan 0.000 0.440 401 F N 1.705 121.699 119.950 0.074 0.000 2.565 401 F HA 0.292 4.819 4.527 -0.001 0.000 0.313 401 F C -1.663 174.205 175.800 0.114 0.000 1.091 401 F CA -2.299 55.768 58.000 0.112 0.000 0.915 401 F CB 1.926 41.035 39.000 0.182 0.000 1.208 401 F HN 0.269 nan 8.300 nan 0.000 0.453 402 P HA 0.130 nan 4.420 nan 0.000 0.262 402 P C 0.923 178.489 177.300 0.443 0.000 1.455 402 P CA 0.424 63.706 63.100 0.304 0.000 1.217 402 P CB 0.060 31.840 31.700 0.135 0.000 1.625 403 I N 1.840 122.613 120.570 0.338 0.000 2.236 403 I HA -0.294 3.876 4.170 -0.001 0.000 0.249 403 I C 2.017 178.252 176.117 0.196 0.000 1.102 403 I CA 1.641 63.082 61.300 0.235 0.000 1.365 403 I CB -0.342 37.738 38.000 0.134 0.000 1.051 403 I HN 0.275 nan 8.210 nan 0.000 0.420 404 K N -0.588 119.980 120.400 0.279 0.000 2.432 404 K HA -0.087 4.232 4.320 -0.001 0.000 0.196 404 K C 1.373 178.009 176.600 0.060 0.000 1.038 404 K CA 0.720 57.052 56.287 0.076 0.000 0.986 404 K CB 0.079 32.546 32.500 -0.054 0.000 0.782 404 K HN 0.486 nan 8.250 nan 0.000 0.485 405 W N 1.473 122.909 121.300 0.226 0.000 3.127 405 W HA 0.111 4.771 4.660 -0.000 0.000 0.344 405 W C -0.108 176.582 176.519 0.285 0.000 1.151 405 W CA -0.172 57.348 57.345 0.292 0.000 1.765 405 W CB 0.603 30.207 29.460 0.241 0.000 1.085 405 W HN -0.197 nan 8.180 nan 0.000 0.596 406 T N 1.488 116.228 114.554 0.309 0.000 2.767 406 T HA 0.493 4.843 4.350 -0.001 0.000 0.288 406 T C 0.435 174.881 174.700 -0.423 0.000 0.963 406 T CA -0.364 61.754 62.100 0.031 0.000 1.019 406 T CB 1.983 70.856 68.868 0.008 0.000 0.923 406 T HN -0.002 nan 8.240 nan 0.000 0.468 407 A N 5.825 128.266 122.820 -0.632 0.000 2.561 407 A HA 0.287 4.607 4.320 -0.001 0.000 0.234 407 A C -0.711 176.295 177.584 -0.964 0.000 1.055 407 A CA -1.011 50.311 52.037 -1.191 0.000 0.756 407 A CB -0.088 18.532 19.000 -0.634 0.000 0.986 407 A HN 0.556 nan 8.150 nan 0.000 0.505 408 P HA -0.233 nan 4.420 nan 0.000 0.215 408 P C 1.209 178.228 177.300 -0.469 0.000 1.153 408 P CA 1.722 64.414 63.100 -0.680 0.000 0.853 408 P CB -0.035 31.080 31.700 -0.976 0.000 0.788 409 E N 0.424 120.276 120.200 -0.579 0.000 2.204 409 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 409 E C 1.631 178.003 176.600 -0.380 0.000 0.990 409 E CA 1.357 57.544 56.400 -0.356 0.000 0.821 409 E CB -1.160 28.410 29.700 -0.217 0.000 0.750 409 E HN 0.194 nan 8.360 nan 0.000 0.477 410 S N 1.131 116.475 115.700 -0.593 0.000 2.395 410 S HA 0.060 4.529 4.470 -0.001 0.000 0.225 410 S C 2.163 176.398 174.600 -0.609 0.000 1.027 410 S CA 0.675 58.337 58.200 -0.897 0.000 0.965 410 S CB -0.209 62.054 63.200 -1.562 0.000 0.812 410 S HN 0.189 nan 8.310 nan 0.000 0.482 411 L N 1.139 122.120 121.223 -0.403 0.000 2.027 411 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 411 L C 2.814 179.536 176.870 -0.247 0.000 1.074 411 L CA 1.315 56.056 54.840 -0.166 0.000 0.745 411 L CB -0.659 41.364 42.059 -0.060 0.000 0.898 411 L HN 0.337 nan 8.230 nan 0.000 0.433 412 A N -0.799 121.756 122.820 -0.443 0.000 1.872 412 A HA -0.145 4.175 4.320 -0.001 0.000 0.214 412 A C 1.663 178.903 177.584 -0.573 0.000 1.187 412 A CA 1.315 52.922 52.037 -0.717 0.000 0.614 412 A CB -0.501 17.834 19.000 -1.109 0.000 0.826 412 A HN 0.494 nan 8.150 nan 0.000 0.442 413 Y N -2.156 118.078 120.300 -0.110 0.000 2.500 413 Y HA 0.211 4.761 4.550 -0.001 0.000 0.246 413 Y C 0.710 176.588 175.900 -0.037 0.000 1.146 413 Y CA -0.119 57.940 58.100 -0.068 0.000 1.230 413 Y CB 0.360 38.773 38.460 -0.077 0.000 1.214 413 Y HN 0.366 nan 8.280 nan 0.000 0.526 414 N N -0.178 118.549 118.700 0.044 0.000 2.778 414 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 414 N C -0.940 174.583 175.510 0.021 0.000 1.069 414 N CA 0.766 53.876 53.050 0.099 0.000 0.831 414 N CB -0.852 37.823 38.487 0.314 0.000 1.142 414 N HN 0.173 nan 8.380 nan 0.000 0.573 415 K N 0.696 121.041 120.400 -0.092 0.000 2.262 415 K HA 0.177 4.497 4.320 -0.001 0.000 0.288 415 K C -0.159 176.293 176.600 -0.247 0.000 1.090 415 K CA 0.125 56.372 56.287 -0.067 0.000 0.918 415 K CB -0.201 32.282 32.500 -0.028 0.000 1.139 415 K HN 0.089 nan 8.250 nan 0.000 0.462 416 F N 0.838 120.741 119.950 -0.078 0.000 2.379 416 F HA 0.211 4.738 4.527 -0.001 0.000 0.332 416 F C 1.234 177.015 175.800 -0.031 0.000 1.096 416 F CA -0.080 57.872 58.000 -0.079 0.000 1.105 416 F CB 1.437 40.382 39.000 -0.092 0.000 1.189 416 F HN 0.472 nan 8.300 nan 0.000 0.515 417 S N 1.783 117.577 115.700 0.158 0.000 2.688 417 S HA 0.405 4.875 4.470 -0.001 0.000 0.275 417 S C 0.225 174.918 174.600 0.154 0.000 1.175 417 S CA -0.734 57.534 58.200 0.114 0.000 0.818 417 S CB 0.942 64.171 63.200 0.048 0.000 1.157 417 S HN 0.491 nan 8.310 nan 0.000 0.482 418 I N 1.433 122.086 120.570 0.139 0.000 2.361 418 I HA -0.019 4.150 4.170 -0.001 0.000 0.251 418 I C 1.989 178.193 176.117 0.144 0.000 1.133 418 I CA 1.608 63.026 61.300 0.196 0.000 1.413 418 I CB -0.449 37.666 38.000 0.192 0.000 1.073 418 I HN 0.603 nan 8.210 nan 0.000 0.424 419 K N 0.404 120.845 120.400 0.068 0.000 2.147 419 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 419 K C 2.318 178.982 176.600 0.106 0.000 1.049 419 K CA 1.499 57.806 56.287 0.033 0.000 0.936 419 K CB -0.941 31.566 32.500 0.011 0.000 0.722 419 K HN 0.573 nan 8.250 nan 0.000 0.446 420 S N 0.929 116.698 115.700 0.116 0.000 2.406 420 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 420 S C 1.492 176.280 174.600 0.313 0.000 1.020 420 S CA 0.965 59.255 58.200 0.149 0.000 0.965 420 S CB -0.113 63.085 63.200 -0.003 0.000 0.798 420 S HN 0.111 nan 8.310 nan 0.000 0.488 421 D N 1.663 122.265 120.400 0.337 0.000 2.144 421 D HA -0.015 4.625 4.640 -0.001 0.000 0.199 421 D C 2.066 178.672 176.300 0.511 0.000 0.984 421 D CA 0.832 55.110 54.000 0.463 0.000 0.834 421 D CB -0.483 40.631 40.800 0.524 0.000 0.955 421 D HN 0.318 nan 8.370 nan 0.000 0.465 422 V N 0.749 120.777 119.914 0.189 0.000 2.343 422 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 422 V C 2.188 178.431 176.094 0.249 0.000 1.051 422 V CA 1.314 63.560 62.300 -0.090 0.000 1.036 422 V CB -0.483 31.123 31.823 -0.362 0.000 0.654 422 V HN 0.396 nan 8.190 nan 0.000 0.451 423 W N 1.194 122.592 121.300 0.163 0.000 2.317 423 W HA -0.292 4.367 4.660 -0.001 0.000 0.318 423 W C 2.536 179.289 176.519 0.391 0.000 1.227 423 W CA 2.746 60.261 57.345 0.283 0.000 1.269 423 W CB -0.618 28.953 29.460 0.186 0.000 1.155 423 W HN 0.299 nan 8.180 nan 0.000 0.484 424 A N 0.009 123.245 122.820 0.693 0.000 1.940 424 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 424 A C 1.921 179.823 177.584 0.530 0.000 1.176 424 A CA 1.691 54.111 52.037 0.639 0.000 0.631 424 A CB -1.614 17.735 19.000 0.581 0.000 0.814 424 A HN 0.390 nan 8.150 nan 0.000 0.446 425 F N 1.260 121.426 119.950 0.361 0.000 2.161 425 F HA -0.072 4.454 4.527 -0.001 0.000 0.300 425 F C 2.263 178.171 175.800 0.179 0.000 1.089 425 F CA 1.392 59.560 58.000 0.281 0.000 1.282 425 F CB -0.631 38.608 39.000 0.398 0.000 1.010 425 F HN 0.209 nan 8.300 nan 0.000 0.485 426 G N -0.041 108.862 108.800 0.172 0.000 2.446 426 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 426 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 426 G C 1.712 176.709 174.900 0.162 0.000 1.168 426 G CA 1.342 46.355 45.100 -0.145 0.000 0.771 426 G HN 0.339 nan 8.290 nan 0.000 0.551 427 V N 0.829 120.982 119.914 0.397 0.000 2.427 427 V HA -0.106 4.013 4.120 -0.001 0.000 0.248 427 V C 2.644 178.859 176.094 0.201 0.000 1.051 427 V CA 1.487 63.935 62.300 0.246 0.000 1.048 427 V CB -0.473 31.303 31.823 -0.078 0.000 0.666 427 V HN 0.353 nan 8.190 nan 0.000 0.456 428 L N -0.166 121.161 121.223 0.174 0.000 2.083 428 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 428 L C 2.158 178.968 176.870 -0.100 0.000 1.083 428 L CA 1.735 56.630 54.840 0.092 0.000 0.752 428 L CB -0.684 41.396 42.059 0.035 0.000 0.899 428 L HN 0.200 nan 8.230 nan 0.000 0.433 429 L N -1.973 119.079 121.223 -0.285 0.000 2.079 429 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 429 L C 2.393 179.235 176.870 -0.047 0.000 1.081 429 L CA 1.863 56.543 54.840 -0.267 0.000 0.752 429 L CB -0.591 41.282 42.059 -0.310 0.000 0.896 429 L HN 0.524 nan 8.230 nan 0.000 0.433 430 W N 1.110 122.361 121.300 -0.082 0.000 2.409 430 W HA -0.155 4.505 4.660 -0.001 0.000 0.299 430 W C 2.424 178.915 176.519 -0.045 0.000 1.203 430 W CA 1.363 58.697 57.345 -0.018 0.000 1.298 430 W CB 0.082 29.582 29.460 0.068 0.000 1.127 430 W HN 0.084 nan 8.180 nan 0.000 0.528 431 E N 0.294 120.660 120.200 0.276 0.000 2.058 431 E HA -0.285 4.064 4.350 -0.001 0.000 0.194 431 E C 2.081 178.628 176.600 -0.088 0.000 0.997 431 E CA 1.992 58.480 56.400 0.146 0.000 0.801 431 E CB -0.625 29.221 29.700 0.243 0.000 0.746 431 E HN 0.366 nan 8.360 nan 0.000 0.450 432 I N 1.302 121.794 120.570 -0.130 0.000 2.127 432 I HA -0.284 3.886 4.170 -0.001 0.000 0.241 432 I C 2.561 178.437 176.117 -0.402 0.000 1.075 432 I CA 1.193 62.343 61.300 -0.249 0.000 1.334 432 I CB -0.378 37.481 38.000 -0.234 0.000 1.040 432 I HN 0.083 nan 8.210 nan 0.000 0.405 433 A N 0.192 122.807 122.820 -0.342 0.000 2.121 433 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 433 A C 2.128 179.458 177.584 -0.423 0.000 1.154 433 A CA 1.972 53.790 52.037 -0.366 0.000 0.679 433 A CB -0.875 17.964 19.000 -0.267 0.000 0.795 433 A HN 0.575 nan 8.150 nan 0.000 0.458 434 T N -7.006 107.261 114.554 -0.477 0.000 3.054 434 T HA 0.234 4.584 4.350 -0.001 0.000 0.255 434 T C 0.281 174.927 174.700 -0.089 0.000 1.035 434 T CA 0.163 62.029 62.100 -0.391 0.000 0.941 434 T CB -0.575 67.830 68.868 -0.771 0.000 1.026 434 T HN 0.504 nan 8.240 nan 0.000 0.533 435 Y N 1.232 121.445 120.300 -0.144 0.000 3.477 435 Y HA -0.093 4.457 4.550 -0.001 0.000 0.216 435 Y C 1.416 177.296 175.900 -0.033 0.000 1.296 435 Y CA 0.831 58.888 58.100 -0.073 0.000 1.535 435 Y CB -2.041 36.375 38.460 -0.073 0.000 1.482 435 Y HN 0.720 nan 8.280 nan 0.000 0.597 436 G N -1.151 107.685 108.800 0.060 0.000 2.130 436 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.216 436 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.216 436 G C 0.324 175.313 174.900 0.149 0.000 0.999 436 G CA -0.028 45.144 45.100 0.119 0.000 0.686 436 G HN 0.413 nan 8.290 nan 0.000 0.515 437 M N 0.548 120.214 119.600 0.110 0.000 2.219 437 M HA 0.341 4.820 4.480 -0.001 0.000 0.307 437 M C 1.165 177.694 176.300 0.383 0.000 1.116 437 M CA 0.444 55.862 55.300 0.196 0.000 1.181 437 M CB 0.596 33.264 32.600 0.113 0.000 1.410 437 M HN 0.158 nan 8.290 nan 0.000 0.454 438 S N 1.548 117.457 115.700 0.349 0.000 2.513 438 S HA 0.427 4.897 4.470 -0.001 0.000 0.276 438 S C -2.261 172.458 174.600 0.198 0.000 1.254 438 S CA -1.579 56.800 58.200 0.297 0.000 1.053 438 S CB 0.611 63.944 63.200 0.222 0.000 0.958 438 S HN 0.273 nan 8.310 nan 0.000 0.491 439 P HA 0.229 nan 4.420 nan 0.000 0.274 439 P C -0.954 176.098 177.300 -0.415 0.000 1.231 439 P CA -0.149 62.508 63.100 -0.739 0.000 0.790 439 P CB -0.094 31.040 31.700 -0.944 0.000 0.951 440 Y N -1.539 118.414 120.300 -0.578 0.000 3.037 440 Y HA -0.170 4.380 4.550 -0.001 0.000 0.204 440 Y C -1.544 174.282 175.900 -0.123 0.000 1.275 440 Y CA -0.426 57.508 58.100 -0.276 0.000 1.066 440 Y CB -2.269 36.050 38.460 -0.235 0.000 1.305 440 Y HN 0.366 nan 8.280 nan 0.000 0.499 441 P HA 0.198 nan 4.420 nan 0.000 0.267 441 P C 1.198 178.543 177.300 0.074 0.000 1.205 441 P CA 1.603 64.754 63.100 0.085 0.000 0.765 441 P CB 1.489 33.269 31.700 0.133 0.000 0.828 442 G N 3.241 112.078 108.800 0.061 0.000 2.268 442 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.240 442 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.240 442 G C 0.158 175.067 174.900 0.015 0.000 1.010 442 G CA -0.225 44.898 45.100 0.039 0.000 0.618 442 G HN 0.517 nan 8.290 nan 0.000 0.516 443 I N 2.166 122.742 120.570 0.011 0.000 2.416 443 I HA 0.228 4.398 4.170 -0.001 0.000 0.288 443 I C 0.363 176.460 176.117 -0.034 0.000 1.051 443 I CA -0.560 60.718 61.300 -0.036 0.000 1.375 443 I CB 0.959 38.919 38.000 -0.067 0.000 1.407 443 I HN 0.113 nan 8.210 nan 0.000 0.516 444 D N 5.745 126.118 120.400 -0.044 0.000 2.382 444 D HA 0.056 4.695 4.640 -0.001 0.000 0.245 444 D C 1.151 177.423 176.300 -0.047 0.000 1.120 444 D CA -0.117 53.864 54.000 -0.031 0.000 0.890 444 D CB 1.317 42.100 40.800 -0.029 0.000 1.201 444 D HN 0.485 nan 8.370 nan 0.000 0.433 445 L N 2.786 123.994 121.223 -0.025 0.000 2.351 445 L HA -0.226 4.113 4.340 -0.001 0.000 0.220 445 L C 2.384 179.232 176.870 -0.037 0.000 1.127 445 L CA 1.039 55.862 54.840 -0.029 0.000 0.786 445 L CB -0.466 41.598 42.059 0.008 0.000 0.914 445 L HN 0.405 nan 8.230 nan 0.000 0.443 446 S N -1.678 114.001 115.700 -0.034 0.000 2.527 446 S HA -0.066 4.404 4.470 -0.001 0.000 0.222 446 S C 1.703 176.281 174.600 -0.037 0.000 0.985 446 S CA 0.144 58.325 58.200 -0.030 0.000 0.921 446 S CB 0.100 63.285 63.200 -0.026 0.000 0.772 446 S HN 0.407 nan 8.310 nan 0.000 0.529 447 Q N 0.597 120.359 119.800 -0.064 0.000 2.384 447 Q HA 0.294 4.634 4.340 -0.001 0.000 0.207 447 Q C 2.168 178.104 176.000 -0.107 0.000 0.904 447 Q CA 0.323 56.077 55.803 -0.081 0.000 0.933 447 Q CB -0.260 28.411 28.738 -0.111 0.000 1.077 447 Q HN 0.488 nan 8.270 nan 0.000 0.522 448 V N 0.780 120.611 119.914 -0.138 0.000 2.255 448 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 448 V C 2.089 178.103 176.094 -0.133 0.000 1.051 448 V CA 2.156 64.314 62.300 -0.236 0.000 1.018 448 V CB -0.759 30.866 31.823 -0.330 0.000 0.641 448 V HN 0.328 nan 8.190 nan 0.000 0.445 449 Y N 0.911 121.130 120.300 -0.135 0.000 2.114 449 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 449 Y C 2.724 178.608 175.900 -0.026 0.000 1.143 449 Y CA 2.370 60.424 58.100 -0.077 0.000 1.135 449 Y CB -0.199 38.213 38.460 -0.079 0.000 0.980 449 Y HN 0.362 nan 8.280 nan 0.000 0.499 450 E N 0.200 120.485 120.200 0.141 0.000 2.097 450 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 450 E C 2.118 178.665 176.600 -0.088 0.000 1.000 450 E CA 1.830 58.248 56.400 0.031 0.000 0.804 450 E CB -0.379 29.346 29.700 0.041 0.000 0.740 450 E HN 0.618 nan 8.360 nan 0.000 0.454 451 L N 0.390 121.558 121.223 -0.091 0.000 2.046 451 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 451 L C 2.588 179.462 176.870 0.007 0.000 1.077 451 L CA 0.899 55.697 54.840 -0.070 0.000 0.747 451 L CB -0.336 41.624 42.059 -0.164 0.000 0.896 451 L HN 0.269 nan 8.230 nan 0.000 0.432 452 L N -0.673 120.533 121.223 -0.028 0.000 2.046 452 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 452 L C 2.734 179.564 176.870 -0.067 0.000 1.077 452 L CA 1.103 55.978 54.840 0.058 0.000 0.747 452 L CB -0.582 41.514 42.059 0.063 0.000 0.896 452 L HN 0.310 nan 8.230 nan 0.000 0.432 453 E N 1.025 121.024 120.200 -0.334 0.000 2.204 453 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 453 E C 1.343 177.617 176.600 -0.543 0.000 0.990 453 E CA 1.188 57.128 56.400 -0.768 0.000 0.821 453 E CB 0.194 29.544 29.700 -0.583 0.000 0.750 453 E HN 0.432 nan 8.360 nan 0.000 0.477 454 K N 0.322 120.566 120.400 -0.260 0.000 2.437 454 K HA 0.038 4.357 4.320 -0.001 0.000 0.205 454 K C -0.419 176.136 176.600 -0.075 0.000 1.026 454 K CA 0.211 56.399 56.287 -0.164 0.000 1.153 454 K CB 0.634 33.074 32.500 -0.099 0.000 0.863 454 K HN -0.078 nan 8.250 nan 0.000 0.502 455 D N -1.125 119.241 120.400 -0.056 0.000 2.954 455 D HA -0.218 4.421 4.640 -0.001 0.000 0.200 455 D C -0.572 175.781 176.300 0.088 0.000 1.022 455 D CA 0.614 54.625 54.000 0.018 0.000 1.003 455 D CB -1.422 39.371 40.800 -0.013 0.000 1.073 455 D HN 0.361 nan 8.370 nan 0.000 0.438 456 Y N 1.722 122.022 120.300 0.000 0.000 2.610 456 Y HA 0.316 4.865 4.550 -0.001 0.000 0.332 456 Y C 0.429 176.363 175.900 0.057 0.000 1.201 456 Y CA 0.427 58.543 58.100 0.026 0.000 1.465 456 Y CB 0.410 38.875 38.460 0.008 0.000 1.283 456 Y HN -0.154 nan 8.280 nan 0.000 0.563 457 R N 5.996 126.143 120.500 -0.588 0.000 2.740 457 R HA 0.326 4.666 4.340 -0.001 0.000 0.273 457 R C -0.817 175.064 176.300 -0.698 0.000 0.998 457 R CA -1.172 54.656 56.100 -0.454 0.000 0.900 457 R CB 1.718 31.981 30.300 -0.063 0.000 1.223 457 R HN 0.855 nan 8.270 nan 0.000 0.466 458 M N 2.325 121.576 119.600 -0.582 0.000 2.245 458 M HA -0.022 4.458 4.480 -0.001 0.000 0.335 458 M C 0.847 177.180 176.300 0.056 0.000 1.155 458 M CA 0.919 55.983 55.300 -0.393 0.000 1.055 458 M CB 0.170 32.329 32.600 -0.735 0.000 1.670 458 M HN 0.412 nan 8.290 nan 0.000 0.447 459 E N 2.739 122.982 120.200 0.073 0.000 2.349 459 E HA 0.257 4.607 4.350 -0.001 0.000 0.262 459 E C -0.350 176.278 176.600 0.046 0.000 1.088 459 E CA -0.949 55.495 56.400 0.072 0.000 0.899 459 E CB 0.700 30.401 29.700 0.002 0.000 1.044 459 E HN 0.535 nan 8.360 nan 0.000 0.420 460 R N 2.150 122.333 120.500 -0.528 0.000 2.501 460 R HA 0.019 4.358 4.340 -0.001 0.000 0.319 460 R C -1.983 174.177 176.300 -0.233 0.000 0.913 460 R CA -0.908 54.762 56.100 -0.717 0.000 1.104 460 R CB -0.154 29.520 30.300 -1.043 0.000 0.901 460 R HN 0.381 nan 8.270 nan 0.000 0.407 461 P HA -0.065 nan 4.420 nan 0.000 0.268 461 P C -0.947 176.256 177.300 -0.163 0.000 1.205 461 P CA -0.032 62.944 63.100 -0.207 0.000 0.771 461 P CB 0.590 32.048 31.700 -0.403 0.000 0.858 462 E N 2.154 122.280 120.200 -0.123 0.000 2.480 462 E HA 0.104 4.454 4.350 -0.001 0.000 0.258 462 E C 0.975 177.531 176.600 -0.073 0.000 0.984 462 E CA 0.859 57.208 56.400 -0.086 0.000 0.930 462 E CB -0.605 29.059 29.700 -0.060 0.000 0.936 462 E HN 0.779 nan 8.360 nan 0.000 0.466 463 G N 3.346 112.110 108.800 -0.060 0.000 2.217 463 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.246 463 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.246 463 G C 0.356 175.232 174.900 -0.040 0.000 0.990 463 G CA 0.009 45.088 45.100 -0.036 0.000 0.627 463 G HN 0.771 nan 8.290 nan 0.000 0.522 464 C N 3.917 123.177 119.300 -0.067 0.000 2.627 464 C HA 0.587 5.047 4.460 -0.001 0.000 0.404 464 C C -1.049 173.925 174.990 -0.026 0.000 1.340 464 C CA -1.495 57.491 59.018 -0.054 0.000 1.758 464 C CB -0.125 27.572 27.740 -0.072 0.000 2.501 464 C HN 0.409 nan 8.230 nan 0.000 0.588 465 P HA 0.090 nan 4.420 nan 0.000 0.269 465 P C 0.726 178.036 177.300 0.017 0.000 1.209 465 P CA 0.232 63.333 63.100 0.000 0.000 0.776 465 P CB 0.392 32.094 31.700 0.003 0.000 0.876 466 E N 2.063 122.271 120.200 0.013 0.000 2.097 466 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 466 E C 1.420 178.039 176.600 0.032 0.000 1.000 466 E CA 1.517 57.941 56.400 0.039 0.000 0.804 466 E CB 0.044 29.755 29.700 0.018 0.000 0.740 466 E HN 0.361 nan 8.360 nan 0.000 0.454 467 K N -0.161 120.227 120.400 -0.020 0.000 2.097 467 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 467 K C 2.128 178.656 176.600 -0.120 0.000 1.050 467 K CA 1.010 57.252 56.287 -0.076 0.000 0.938 467 K CB 0.107 32.548 32.500 -0.100 0.000 0.718 467 K HN 0.045 nan 8.250 nan 0.000 0.442 468 V N 0.502 120.364 119.914 -0.086 0.000 2.358 468 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 468 V C 1.995 178.058 176.094 -0.052 0.000 1.047 468 V CA 1.579 63.829 62.300 -0.084 0.000 1.035 468 V CB -0.546 31.287 31.823 0.017 0.000 0.658 468 V HN 0.296 nan 8.190 nan 0.000 0.452 469 Y N 1.418 121.649 120.300 -0.116 0.000 2.165 469 Y HA -0.249 4.300 4.550 -0.001 0.000 0.286 469 Y C 2.480 178.276 175.900 -0.173 0.000 1.155 469 Y CA 2.008 60.031 58.100 -0.129 0.000 1.164 469 Y CB -0.254 38.161 38.460 -0.075 0.000 0.978 469 Y HN 0.391 nan 8.280 nan 0.000 0.513 470 E N -0.121 119.939 120.200 -0.234 0.000 2.110 470 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 470 E C 2.225 178.622 176.600 -0.338 0.000 0.988 470 E CA 1.476 57.700 56.400 -0.293 0.000 0.804 470 E CB -0.321 29.288 29.700 -0.151 0.000 0.745 470 E HN 0.478 nan 8.360 nan 0.000 0.458 471 L N 0.283 121.333 121.223 -0.288 0.000 2.017 471 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 471 L C 2.590 179.222 176.870 -0.397 0.000 1.073 471 L CA 1.031 55.715 54.840 -0.261 0.000 0.745 471 L CB -0.311 41.642 42.059 -0.177 0.000 0.894 471 L HN 0.225 nan 8.230 nan 0.000 0.432 472 M N -1.000 118.271 119.600 -0.549 0.000 2.110 472 M HA -0.266 4.213 4.480 -0.001 0.000 0.257 472 M C 2.516 177.965 176.300 -1.418 0.000 1.071 472 M CA 1.764 56.428 55.300 -1.060 0.000 1.096 472 M CB -0.487 31.460 32.600 -1.089 0.000 1.300 472 M HN 0.156 nan 8.290 nan 0.000 0.411 473 R N -0.038 119.841 120.500 -1.036 0.000 2.105 473 R HA -0.081 4.259 4.340 -0.001 0.000 0.239 473 R C 2.179 178.228 176.300 -0.419 0.000 1.135 473 R CA 1.657 57.365 56.100 -0.653 0.000 0.967 473 R CB -1.018 28.962 30.300 -0.533 0.000 0.861 473 R HN 0.473 nan 8.270 nan 0.000 0.442 474 A N 0.283 122.867 122.820 -0.392 0.000 1.930 474 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 474 A C 2.508 179.955 177.584 -0.229 0.000 1.175 474 A CA 1.376 53.271 52.037 -0.236 0.000 0.627 474 A CB -0.718 18.165 19.000 -0.194 0.000 0.815 474 A HN 0.410 nan 8.150 nan 0.000 0.443 475 C N -2.121 116.957 119.300 -0.369 0.000 2.419 475 C HA -0.088 4.371 4.460 -0.001 0.000 0.283 475 C C 1.330 176.149 174.990 -0.284 0.000 1.373 475 C CA -0.174 58.653 59.018 -0.319 0.000 1.781 475 C CB -1.504 25.991 27.740 -0.409 0.000 1.886 475 C HN 0.810 nan 8.230 nan 0.000 0.520 476 W N 0.651 121.667 121.300 -0.474 0.000 3.194 476 W HA 0.309 4.968 4.660 -0.001 0.000 0.408 476 W C 0.488 176.894 176.519 -0.190 0.000 1.072 476 W CA -0.767 56.075 57.345 -0.839 0.000 1.953 476 W CB -1.135 27.744 29.460 -0.969 0.000 1.091 476 W HN 0.362 nan 8.180 nan 0.000 0.699 477 Q N 0.312 120.208 119.800 0.160 0.000 2.361 477 Q HA -0.128 4.211 4.340 -0.001 0.000 0.276 477 Q C 1.492 177.755 176.000 0.439 0.000 1.022 477 Q CA 0.266 56.216 55.803 0.246 0.000 0.898 477 Q CB 1.035 29.855 28.738 0.138 0.000 1.246 477 Q HN 0.384 nan 8.270 nan 0.000 0.410 478 W N 4.005 125.448 121.300 0.237 0.000 2.335 478 W HA -0.163 4.497 4.660 -0.001 0.000 0.311 478 W C -0.243 176.360 176.519 0.140 0.000 1.213 478 W CA 0.838 58.300 57.345 0.196 0.000 1.274 478 W CB 0.412 29.930 29.460 0.096 0.000 1.148 478 W HN 0.510 nan 8.180 nan 0.000 0.498 479 N N 1.473 120.273 118.700 0.166 0.000 2.430 479 N HA 0.071 4.811 4.740 -0.001 0.000 0.265 479 N C -1.823 173.693 175.510 0.011 0.000 1.100 479 N CA -1.108 51.963 53.050 0.035 0.000 0.961 479 N CB 0.880 39.438 38.487 0.119 0.000 1.075 479 N HN -0.077 nan 8.380 nan 0.000 0.478 480 P HA -0.186 nan 4.420 nan 0.000 0.217 480 P C 1.241 178.543 177.300 0.003 0.000 1.151 480 P CA 1.551 64.639 63.100 -0.020 0.000 0.849 480 P CB 0.251 31.919 31.700 -0.054 0.000 0.787 481 S N -2.330 113.372 115.700 0.003 0.000 2.562 481 S HA -0.032 4.437 4.470 -0.001 0.000 0.221 481 S C 1.431 176.038 174.600 0.011 0.000 0.975 481 S CA 0.539 58.742 58.200 0.005 0.000 0.918 481 S CB -0.804 62.398 63.200 0.005 0.000 0.772 481 S HN 0.036 nan 8.310 nan 0.000 0.531 482 D N 1.716 122.133 120.400 0.028 0.000 2.347 482 D HA 0.099 4.739 4.640 -0.001 0.000 0.213 482 D C 0.550 176.857 176.300 0.012 0.000 0.985 482 D CA 0.281 54.298 54.000 0.030 0.000 0.879 482 D CB 0.075 40.911 40.800 0.060 0.000 0.919 482 D HN 0.546 nan 8.370 nan 0.000 0.526 483 R N 1.802 122.307 120.500 0.008 0.000 2.539 483 R HA 0.253 4.592 4.340 -0.001 0.000 0.275 483 R C -2.114 174.146 176.300 -0.067 0.000 1.077 483 R CA -1.311 54.773 56.100 -0.026 0.000 1.097 483 R CB 0.166 30.463 30.300 -0.005 0.000 1.018 483 R HN 0.018 nan 8.270 nan 0.000 0.483 484 P HA -0.025 nan 4.420 nan 0.000 0.272 484 P C -0.507 176.696 177.300 -0.162 0.000 1.240 484 P CA -0.294 62.742 63.100 -0.106 0.000 0.791 484 P CB 0.719 32.355 31.700 -0.105 0.000 0.978 485 S N -0.237 115.390 115.700 -0.121 0.000 2.652 485 S HA 0.247 4.717 4.470 -0.001 0.000 0.270 485 S C 0.987 175.502 174.600 -0.142 0.000 1.243 485 S CA -0.415 57.707 58.200 -0.131 0.000 0.999 485 S CB 0.002 63.186 63.200 -0.027 0.000 0.973 485 S HN 0.218 nan 8.310 nan 0.000 0.544 486 F N 0.777 120.697 119.950 -0.051 0.000 2.293 486 F HA 0.081 4.608 4.527 -0.001 0.000 0.300 486 F C 2.630 178.416 175.800 -0.023 0.000 1.086 486 F CA 0.881 58.820 58.000 -0.101 0.000 1.375 486 F CB -1.094 37.819 39.000 -0.146 0.000 1.045 486 F HN 0.786 nan 8.300 nan 0.000 0.516 487 A N 0.031 122.954 122.820 0.172 0.000 1.873 487 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 487 A C 2.160 179.828 177.584 0.140 0.000 1.186 487 A CA 1.745 53.870 52.037 0.147 0.000 0.616 487 A CB -0.714 18.345 19.000 0.098 0.000 0.823 487 A HN 0.397 nan 8.150 nan 0.000 0.442 488 E N -0.302 119.945 120.200 0.079 0.000 2.077 488 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 488 E C 1.893 178.532 176.600 0.065 0.000 0.989 488 E CA 1.266 57.694 56.400 0.048 0.000 0.800 488 E CB -0.312 29.390 29.700 0.003 0.000 0.746 488 E HN 0.689 nan 8.360 nan 0.000 0.452 489 I N 0.793 121.415 120.570 0.086 0.000 2.179 489 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 489 I C 2.725 179.031 176.117 0.315 0.000 1.088 489 I CA 1.291 62.692 61.300 0.169 0.000 1.357 489 I CB -0.429 37.647 38.000 0.126 0.000 1.051 489 I HN 0.270 nan 8.210 nan 0.000 0.409 490 H N 0.775 119.953 119.070 0.181 0.000 2.321 490 H HA -0.244 4.312 4.556 -0.001 0.000 0.300 490 H C 2.265 177.704 175.328 0.186 0.000 1.087 490 H CA 2.200 58.359 56.048 0.185 0.000 1.319 490 H CB 0.142 29.964 29.762 0.100 0.000 1.379 490 H HN 0.283 nan 8.280 nan 0.000 0.501 491 Q N 1.047 120.889 119.800 0.070 0.000 1.985 491 Q HA -0.159 4.180 4.340 -0.001 0.000 0.207 491 Q C 2.495 178.476 176.000 -0.032 0.000 0.996 491 Q CA 2.562 58.364 55.803 -0.002 0.000 0.851 491 Q CB -0.853 27.915 28.738 0.050 0.000 0.921 491 Q HN 0.498 nan 8.270 nan 0.000 0.418 492 A N -0.546 122.259 122.820 -0.025 0.000 1.903 492 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 492 A C 2.028 179.525 177.584 -0.144 0.000 1.191 492 A CA 1.853 53.824 52.037 -0.109 0.000 0.638 492 A CB -1.147 17.743 19.000 -0.183 0.000 0.823 492 A HN 0.519 nan 8.150 nan 0.000 0.451 493 F N -0.366 119.574 119.950 -0.017 0.000 2.146 493 F HA -0.090 4.437 4.527 -0.001 0.000 0.298 493 F C 2.394 178.199 175.800 0.009 0.000 1.096 493 F CA 1.668 59.672 58.000 0.008 0.000 1.275 493 F CB -0.376 38.642 39.000 0.030 0.000 1.008 493 F HN 0.351 nan 8.300 nan 0.000 0.480 494 E N -0.193 120.042 120.200 0.059 0.000 2.038 494 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 494 E C 2.089 178.747 176.600 0.097 0.000 1.000 494 E CA 2.034 58.454 56.400 0.035 0.000 0.803 494 E CB -0.146 29.454 29.700 -0.166 0.000 0.750 494 E HN 0.289 nan 8.360 nan 0.000 0.448 495 T N 1.174 115.748 114.554 0.032 0.000 2.565 495 T HA -0.272 4.077 4.350 -0.001 0.000 0.265 495 T C 1.892 176.619 174.700 0.046 0.000 1.082 495 T CA 1.988 64.100 62.100 0.021 0.000 1.173 495 T CB -0.328 68.531 68.868 -0.014 0.000 0.864 495 T HN 0.222 nan 8.240 nan 0.000 0.425 496 M N -0.237 119.393 119.600 0.050 0.000 2.195 496 M HA -0.084 4.395 4.480 -0.001 0.000 0.260 496 M C 2.059 178.461 176.300 0.171 0.000 1.066 496 M CA 1.538 56.881 55.300 0.072 0.000 1.089 496 M CB -0.357 32.260 32.600 0.029 0.000 1.377 496 M HN 0.227 nan 8.290 nan 0.000 0.411 497 F N 0.996 120.986 119.950 0.066 0.000 2.367 497 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 497 F C 2.356 178.183 175.800 0.045 0.000 1.094 497 F CA 1.112 59.163 58.000 0.084 0.000 1.409 497 F CB -0.197 38.883 39.000 0.134 0.000 1.064 497 F HN 0.101 nan 8.300 nan 0.000 0.528 498 Q N 0.785 120.530 119.800 -0.090 0.000 2.123 498 Q HA -0.170 4.170 4.340 -0.001 0.000 0.199 498 Q C 2.074 177.988 176.000 -0.142 0.000 0.966 498 Q CA 1.625 57.314 55.803 -0.190 0.000 0.845 498 Q CB -0.807 27.882 28.738 -0.082 0.000 0.907 498 Q HN 0.717 nan 8.270 nan 0.000 0.439 499 E N 0.416 120.577 120.200 -0.066 0.000 2.208 499 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 499 E C 1.612 178.185 176.600 -0.046 0.000 0.988 499 E CA 1.015 57.386 56.400 -0.047 0.000 0.828 499 E CB -0.017 29.670 29.700 -0.022 0.000 0.763 499 E HN 0.027 nan 8.360 nan 0.000 0.478 500 S N 0.856 116.534 115.700 -0.036 0.000 2.436 500 S HA -0.003 4.467 4.470 -0.001 0.000 0.228 500 S C 1.721 176.281 174.600 -0.066 0.000 1.014 500 S CA 0.730 58.923 58.200 -0.012 0.000 0.950 500 S CB 0.093 63.339 63.200 0.077 0.000 0.784 500 S HN 0.205 nan 8.310 nan 0.000 0.504 501 S N 0.964 116.558 115.700 -0.175 0.000 2.720 501 S HA 0.281 4.751 4.470 -0.001 0.000 0.222 501 S C 0.974 175.498 174.600 -0.126 0.000 0.958 501 S CA 0.189 58.270 58.200 -0.200 0.000 0.943 501 S CB -0.252 62.727 63.200 -0.369 0.000 0.779 501 S HN 0.397 nan 8.310 nan 0.000 0.526 502 I N -0.075 120.442 120.570 -0.088 0.000 4.398 502 I HA 0.446 4.615 4.170 -0.001 0.000 0.240 502 I C 0.978 177.072 176.117 -0.038 0.000 1.053 502 I CA 0.283 61.548 61.300 -0.058 0.000 1.750 502 I CB 0.015 37.984 38.000 -0.051 0.000 1.561 502 I HN 0.283 nan 8.210 nan 0.000 0.454 503 S N 0.000 115.683 115.700 -0.029 0.000 2.498 503 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 503 S CA 0.000 nan 58.200 nan 0.000 1.107 503 S CB 0.000 nan 63.200 nan 0.000 0.593 503 S HN 0.000 nan 8.310 nan 0.000 0.517