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 3pml_1_B DATA FIRST_RESID 247 DATA SEQUENCE QKATNHNLHI TEKLEVLAKA YSVQGDKWRA LGYAKAINAL KSFHKPVTSY DATA SEQUENCE QEACSIPGIG KRMAEKIIEI LESGHLRKLD HISESVPVLE LFSNIWGAGT DATA SEQUENCE KTAQMWYQQG FRSLEDIRSQ ASLTTQQAIG LKHYSDFLER MPREEATEIE DATA SEQUENCE QTVQKAAQAF NSGLLCVACG SYRRGKATCG DVDVLITHPD GRSHRGIFSR DATA SEQUENCE LLDSLRQEGF LTDDLVKGXX XXXETKYLGV CRLPGPGRRH RRLDIIVVPY DATA SEQUENCE SEFACALLYF TGSAHFNRSM RALAKTKGMS LSEHALSTAV VRNTHGCKVG DATA SEQUENCE PGRVLPTPTE KDVFRLLGLP YREPAERDW 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.982 176.000 -0.031 0.000 1.003 247 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 247 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 248 K N -0.721 119.655 120.400 -0.041 0.000 2.512 248 K HA 1.023 5.343 4.320 0.000 0.000 0.272 248 K C 1.095 177.673 176.600 -0.038 0.000 1.033 248 K CA 0.628 56.891 56.287 -0.039 0.000 1.096 248 K CB -0.231 32.239 32.500 -0.050 0.000 1.498 248 K HN 2.553 nan 8.250 nan 0.000 0.629 249 A N 1.787 124.587 122.820 -0.034 0.000 1.690 249 A HA -0.004 4.317 4.320 0.000 0.000 0.343 249 A C 0.613 178.161 177.584 -0.061 0.000 0.798 249 A CA 1.024 53.043 52.037 -0.031 0.000 1.556 249 A CB -2.147 16.842 19.000 -0.019 0.000 0.630 249 A HN 0.860 nan 8.150 nan 0.000 0.184 250 T N 2.022 116.500 114.554 -0.127 0.000 2.855 250 T HA 0.242 4.592 4.350 0.000 0.000 0.314 250 T C 0.826 175.329 174.700 -0.329 0.000 1.077 250 T CA 0.583 62.542 62.100 -0.236 0.000 1.095 250 T CB 0.285 68.946 68.868 -0.345 0.000 0.987 250 T HN 0.824 nan 8.240 nan 0.000 0.546 251 N N 0.605 119.170 118.700 -0.225 0.000 2.699 251 N HA 0.101 4.841 4.740 0.000 0.000 0.232 251 N C 0.549 175.996 175.510 -0.105 0.000 1.027 251 N CA -0.452 52.525 53.050 -0.121 0.000 0.920 251 N CB 0.105 38.587 38.487 -0.008 0.000 1.148 251 N HN 0.524 nan 8.380 nan 0.000 0.509 252 H N 1.631 120.758 119.070 0.095 0.000 2.568 252 H HA 0.105 4.661 4.556 0.000 0.000 0.275 252 H C -0.114 175.319 175.328 0.175 0.000 1.028 252 H CA 0.497 56.613 56.048 0.114 0.000 1.173 252 H CB 0.178 29.986 29.762 0.078 0.000 1.335 252 H HN 0.567 nan 8.280 nan 0.000 0.614 253 N N 0.432 119.224 118.700 0.155 0.000 2.299 253 N HA -0.017 4.723 4.740 0.000 0.000 0.246 253 N C 1.539 176.941 175.510 -0.180 0.000 1.254 253 N CA -0.037 52.981 53.050 -0.053 0.000 0.879 253 N CB 0.738 39.183 38.487 -0.070 0.000 1.214 253 N HN 0.143 nan 8.380 nan 0.000 0.510 254 L N 2.624 123.860 121.223 0.021 0.000 2.043 254 L HA -0.211 4.129 4.340 0.000 0.000 0.212 254 L C 2.203 179.074 176.870 0.001 0.000 1.075 254 L CA 2.039 56.894 54.840 0.025 0.000 0.752 254 L CB -0.781 41.329 42.059 0.085 0.000 0.891 254 L HN 0.346 nan 8.230 nan 0.000 0.432 255 H N -1.749 117.338 119.070 0.028 0.000 2.568 255 H HA -0.051 4.505 4.556 0.000 0.000 0.281 255 H C 1.621 176.961 175.328 0.019 0.000 1.028 255 H CA 1.428 57.492 56.048 0.027 0.000 1.199 255 H CB -0.380 29.401 29.762 0.032 0.000 1.352 255 H HN 0.523 nan 8.280 nan 0.000 0.605 256 I N 0.510 120.885 120.570 -0.325 0.000 3.650 256 I HA -0.117 4.053 4.170 0.000 0.000 0.261 256 I C 2.371 178.410 176.117 -0.129 0.000 1.154 256 I CA 0.865 62.025 61.300 -0.234 0.000 1.418 256 I CB 0.009 37.815 38.000 -0.324 0.000 1.539 256 I HN 0.194 nan 8.210 nan 0.000 0.449 257 T N -0.007 114.469 114.554 -0.131 0.000 2.759 257 T HA -0.234 4.116 4.350 0.000 0.000 0.269 257 T C 1.558 176.236 174.700 -0.036 0.000 1.042 257 T CA 1.758 63.810 62.100 -0.080 0.000 1.140 257 T CB -0.744 68.076 68.868 -0.080 0.000 0.864 257 T HN 0.581 nan 8.240 nan 0.000 0.455 258 E N 1.755 121.940 120.200 -0.024 0.000 2.160 258 E HA -0.204 4.146 4.350 0.000 0.000 0.195 258 E C 2.135 178.738 176.600 0.005 0.000 0.991 258 E CA 1.106 57.508 56.400 0.003 0.000 0.810 258 E CB -0.304 29.409 29.700 0.022 0.000 0.742 258 E HN 0.520 nan 8.360 nan 0.000 0.466 259 K N 0.403 120.800 120.400 -0.005 0.000 2.166 259 K HA 0.132 4.452 4.320 0.000 0.000 0.201 259 K C 2.263 178.867 176.600 0.008 0.000 1.052 259 K CA 0.436 56.719 56.287 -0.007 0.000 0.969 259 K CB 0.084 32.569 32.500 -0.024 0.000 0.761 259 K HN 0.119 nan 8.250 nan 0.000 0.459 260 L N 1.368 122.602 121.223 0.019 0.000 2.141 260 L HA -0.157 4.183 4.340 0.000 0.000 0.209 260 L C 1.985 178.934 176.870 0.132 0.000 1.094 260 L CA 1.312 56.211 54.840 0.098 0.000 0.763 260 L CB -0.355 41.731 42.059 0.046 0.000 0.908 260 L HN 0.246 nan 8.230 nan 0.000 0.437 261 E N -0.393 119.841 120.200 0.057 0.000 2.204 261 E HA -0.166 4.184 4.350 0.000 0.000 0.194 261 E C 2.275 178.886 176.600 0.018 0.000 0.989 261 E CA 0.863 57.289 56.400 0.044 0.000 0.824 261 E CB 0.031 29.743 29.700 0.020 0.000 0.756 261 E HN 0.275 nan 8.360 nan 0.000 0.477 262 V N 1.489 121.404 119.914 0.002 0.000 2.343 262 V HA -0.250 3.870 4.120 0.000 0.000 0.247 262 V C 2.212 178.256 176.094 -0.083 0.000 1.051 262 V CA 1.418 63.698 62.300 -0.034 0.000 1.036 262 V CB -0.339 31.463 31.823 -0.034 0.000 0.654 262 V HN 0.291 nan 8.190 nan 0.000 0.451 263 L N -0.151 121.025 121.223 -0.077 0.000 2.027 263 L HA -0.114 4.226 4.340 0.000 0.000 0.206 263 L C 2.794 179.529 176.870 -0.226 0.000 1.074 263 L CA 1.552 56.272 54.840 -0.201 0.000 0.745 263 L CB -0.991 41.023 42.059 -0.074 0.000 0.898 263 L HN 0.359 nan 8.230 nan 0.000 0.433 264 A N 0.496 123.239 122.820 -0.128 0.000 1.883 264 A HA -0.293 4.028 4.320 0.000 0.000 0.217 264 A C 2.312 179.873 177.584 -0.037 0.000 1.186 264 A CA 2.260 54.251 52.037 -0.078 0.000 0.624 264 A CB -0.483 18.560 19.000 0.072 0.000 0.822 264 A HN 0.237 nan 8.150 nan 0.000 0.444 265 K N 0.063 120.436 120.400 -0.045 0.000 2.009 265 K HA -0.075 4.245 4.320 0.000 0.000 0.210 265 K C 2.083 178.632 176.600 -0.086 0.000 1.049 265 K CA 1.908 58.167 56.287 -0.046 0.000 0.929 265 K CB -0.758 31.719 32.500 -0.039 0.000 0.714 265 K HN 0.354 nan 8.250 nan 0.000 0.440 266 A N -0.253 122.470 122.820 -0.161 0.000 1.859 266 A HA -0.200 4.120 4.320 0.000 0.000 0.217 266 A C 2.201 179.655 177.584 -0.217 0.000 1.198 266 A CA 1.969 53.866 52.037 -0.233 0.000 0.629 266 A CB -1.264 17.518 19.000 -0.365 0.000 0.830 266 A HN 0.454 nan 8.150 nan 0.000 0.446 267 Y N 0.351 120.542 120.300 -0.182 0.000 2.193 267 Y HA -0.202 4.349 4.550 0.000 0.000 0.285 267 Y C 3.163 178.980 175.900 -0.140 0.000 1.166 267 Y CA 1.234 59.227 58.100 -0.179 0.000 1.181 267 Y CB -0.839 37.462 38.460 -0.265 0.000 0.976 267 Y HN 0.384 nan 8.280 nan 0.000 0.520 268 S N -0.063 115.651 115.700 0.023 0.000 2.349 268 S HA -0.170 4.300 4.470 0.000 0.000 0.216 268 S C 2.198 176.772 174.600 -0.043 0.000 1.033 268 S CA 2.031 60.218 58.200 -0.021 0.000 1.021 268 S CB -0.960 62.226 63.200 -0.023 0.000 0.968 268 S HN 0.306 nan 8.310 nan 0.000 0.426 269 V N 0.255 120.140 119.914 -0.047 0.000 3.186 269 V HA 0.014 4.134 4.120 0.000 0.000 0.270 269 V C 1.652 177.709 176.094 -0.062 0.000 1.149 269 V CA 1.575 63.846 62.300 -0.048 0.000 1.160 269 V CB -1.069 30.726 31.823 -0.046 0.000 0.758 269 V HN 0.536 nan 8.190 nan 0.000 0.516 270 Q N 0.534 120.295 119.800 -0.064 0.000 2.319 270 Q HA 0.344 4.684 4.340 0.000 0.000 0.202 270 Q C 1.750 177.724 176.000 -0.044 0.000 0.896 270 Q CA 0.529 56.293 55.803 -0.065 0.000 0.942 270 Q CB 0.815 29.510 28.738 -0.072 0.000 1.083 270 Q HN 0.896 nan 8.270 nan 0.000 0.510 271 G N 1.679 110.448 108.800 -0.052 0.000 2.195 271 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 271 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 271 G C 0.039 174.896 174.900 -0.071 0.000 0.984 271 G CA 0.156 45.216 45.100 -0.067 0.000 0.633 271 G HN 0.358 nan 8.290 nan 0.000 0.525 272 D N 1.534 121.916 120.400 -0.029 0.000 2.558 272 D HA 0.265 4.906 4.640 0.000 0.000 0.221 272 D C 1.906 178.144 176.300 -0.104 0.000 1.143 272 D CA 0.266 54.247 54.000 -0.032 0.000 1.010 272 D CB -0.006 40.821 40.800 0.046 0.000 1.068 272 D HN 0.662 nan 8.370 nan 0.000 0.511 273 K N 1.056 121.307 120.400 -0.250 0.000 2.009 273 K HA -0.178 4.142 4.320 0.000 0.000 0.210 273 K C 1.731 178.157 176.600 -0.290 0.000 1.049 273 K CA 0.863 56.928 56.287 -0.369 0.000 0.929 273 K CB -0.492 31.616 32.500 -0.654 0.000 0.714 273 K HN 0.325 nan 8.250 nan 0.000 0.440 274 W N 1.533 122.816 121.300 -0.028 0.000 2.318 274 W HA -0.084 4.576 4.660 0.000 0.000 0.313 274 W C 2.806 179.298 176.519 -0.045 0.000 1.221 274 W CA 0.847 58.173 57.345 -0.031 0.000 1.266 274 W CB -0.174 29.264 29.460 -0.036 0.000 1.150 274 W HN 0.126 nan 8.180 nan 0.000 0.496 275 R N 0.506 121.072 120.500 0.112 0.000 2.075 275 R HA -0.122 4.218 4.340 0.000 0.000 0.232 275 R C 2.330 178.628 176.300 -0.003 0.000 1.126 275 R CA 1.527 57.604 56.100 -0.039 0.000 0.963 275 R CB -0.624 29.445 30.300 -0.385 0.000 0.858 275 R HN 0.150 nan 8.270 nan 0.000 0.435 276 A N 1.163 123.954 122.820 -0.048 0.000 1.940 276 A HA -0.186 4.134 4.320 0.000 0.000 0.219 276 A C 1.988 179.634 177.584 0.104 0.000 1.176 276 A CA 1.276 53.319 52.037 0.010 0.000 0.631 276 A CB -0.538 18.459 19.000 -0.005 0.000 0.814 276 A HN 0.378 nan 8.150 nan 0.000 0.446 277 L N 0.136 121.423 121.223 0.106 0.000 1.994 277 L HA 0.013 4.354 4.340 0.000 0.000 0.208 277 L C 2.378 179.328 176.870 0.135 0.000 1.071 277 L CA 2.610 57.538 54.840 0.148 0.000 0.745 277 L CB -1.378 40.810 42.059 0.215 0.000 0.892 277 L HN 0.263 nan 8.230 nan 0.000 0.431 278 G N -1.632 107.254 108.800 0.142 0.000 2.469 278 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 278 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 278 G C 1.431 176.342 174.900 0.019 0.000 1.150 278 G CA 1.268 46.406 45.100 0.063 0.000 0.763 278 G HN 0.505 nan 8.290 nan 0.000 0.561 279 Y N 1.222 121.485 120.300 -0.062 0.000 2.200 279 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 279 Y C 3.133 178.974 175.900 -0.098 0.000 1.137 279 Y CA 0.624 58.683 58.100 -0.069 0.000 1.163 279 Y CB -0.553 37.894 38.460 -0.022 0.000 0.988 279 Y HN 0.268 nan 8.280 nan 0.000 0.518 280 A N 0.382 123.253 122.820 0.084 0.000 1.873 280 A HA -0.277 4.043 4.320 0.000 0.000 0.218 280 A C 2.232 179.663 177.584 -0.254 0.000 1.193 280 A CA 2.266 54.270 52.037 -0.055 0.000 0.629 280 A CB -0.628 18.417 19.000 0.074 0.000 0.826 280 A HN 0.426 nan 8.150 nan 0.000 0.447 281 K N -0.490 119.793 120.400 -0.195 0.000 2.026 281 K HA -0.080 4.240 4.320 0.000 0.000 0.208 281 K C 2.365 178.801 176.600 -0.273 0.000 1.048 281 K CA 1.152 57.290 56.287 -0.248 0.000 0.929 281 K CB -0.387 32.033 32.500 -0.132 0.000 0.713 281 K HN 0.458 nan 8.250 nan 0.000 0.439 282 A N 1.645 124.326 122.820 -0.231 0.000 1.883 282 A HA -0.183 4.137 4.320 0.000 0.000 0.217 282 A C 2.159 179.582 177.584 -0.268 0.000 1.186 282 A CA 1.526 53.410 52.037 -0.256 0.000 0.624 282 A CB -0.698 18.121 19.000 -0.302 0.000 0.822 282 A HN 0.205 nan 8.150 nan 0.000 0.444 283 I N -0.060 120.356 120.570 -0.256 0.000 2.286 283 I HA -0.241 3.929 4.170 0.000 0.000 0.248 283 I C 2.131 178.017 176.117 -0.386 0.000 1.115 283 I CA 1.088 62.236 61.300 -0.255 0.000 1.392 283 I CB -0.489 37.399 38.000 -0.187 0.000 1.065 283 I HN 0.287 nan 8.210 nan 0.000 0.418 284 N N 1.266 119.615 118.700 -0.585 0.000 2.142 284 N HA -0.115 4.625 4.740 0.000 0.000 0.186 284 N C 1.983 177.150 175.510 -0.573 0.000 1.023 284 N CA 1.637 54.071 53.050 -1.026 0.000 0.852 284 N CB -0.405 37.173 38.487 -1.516 0.000 0.998 284 N HN 0.348 nan 8.380 nan 0.000 0.424 285 A N 1.413 124.024 122.820 -0.348 0.000 1.908 285 A HA -0.100 4.220 4.320 0.000 0.000 0.218 285 A C 2.410 179.945 177.584 -0.083 0.000 1.181 285 A CA 1.072 53.022 52.037 -0.146 0.000 0.627 285 A CB -0.799 18.099 19.000 -0.170 0.000 0.818 285 A HN 0.224 nan 8.150 nan 0.000 0.445 286 L N -0.890 120.240 121.223 -0.155 0.000 2.027 286 L HA -0.196 4.144 4.340 0.000 0.000 0.206 286 L C 2.586 179.467 176.870 0.018 0.000 1.074 286 L CA 1.742 56.523 54.840 -0.099 0.000 0.745 286 L CB -0.486 41.480 42.059 -0.155 0.000 0.898 286 L HN 0.346 nan 8.230 nan 0.000 0.433 287 K N -0.004 120.380 120.400 -0.026 0.000 2.113 287 K HA -0.158 4.162 4.320 0.000 0.000 0.208 287 K C 1.760 178.485 176.600 0.209 0.000 1.047 287 K CA 1.796 58.127 56.287 0.072 0.000 0.928 287 K CB -0.183 32.347 32.500 0.049 0.000 0.716 287 K HN 0.375 nan 8.250 nan 0.000 0.446 288 S N -0.143 115.733 115.700 0.293 0.000 2.583 288 S HA 0.130 4.600 4.470 0.000 0.000 0.239 288 S C -0.030 174.780 174.600 0.350 0.000 0.966 288 S CA -0.792 57.615 58.200 0.345 0.000 0.973 288 S CB -0.214 63.279 63.200 0.487 0.000 0.794 288 S HN 0.074 nan 8.310 nan 0.000 0.463 289 F N 5.178 125.207 119.950 0.132 0.000 2.412 289 F HA 0.271 4.798 4.527 0.000 0.000 0.348 289 F C 1.933 177.842 175.800 0.180 0.000 1.102 289 F CA -1.592 56.487 58.000 0.131 0.000 1.196 289 F CB 0.678 39.705 39.000 0.045 0.000 1.144 289 F HN 0.379 nan 8.300 nan 0.000 0.541 290 H N 3.795 122.700 119.070 -0.274 0.000 2.560 290 H HA -0.021 4.535 4.556 0.000 0.000 0.283 290 H C -0.412 174.816 175.328 -0.167 0.000 1.028 290 H CA 1.107 57.056 56.048 -0.166 0.000 1.221 290 H CB -0.219 29.388 29.762 -0.258 0.000 1.363 290 H HN 0.604 nan 8.280 nan 0.000 0.594 291 K N -0.648 119.316 120.400 -0.728 0.000 2.533 291 K HA 0.561 4.881 4.320 0.000 0.000 0.284 291 K C -3.616 172.939 176.600 -0.076 0.000 1.025 291 K CA -2.221 53.721 56.287 -0.575 0.000 0.900 291 K CB 1.691 33.752 32.500 -0.732 0.000 1.519 291 K HN -0.192 nan 8.250 nan 0.000 0.432 292 P HA 0.111 nan 4.420 nan 0.000 0.280 292 P C -0.631 176.776 177.300 0.178 0.000 1.244 292 P CA -0.561 62.647 63.100 0.181 0.000 0.784 292 P CB 0.914 32.705 31.700 0.152 0.000 0.913 293 V N 3.064 123.099 119.914 0.201 0.000 2.740 293 V HA 0.100 4.220 4.120 0.000 0.000 0.303 293 V C 1.424 177.584 176.094 0.110 0.000 1.054 293 V CA 1.009 63.391 62.300 0.137 0.000 1.106 293 V CB 0.435 32.251 31.823 -0.012 0.000 0.957 293 V HN 0.789 nan 8.190 nan 0.000 0.486 294 T N -1.455 113.154 114.554 0.091 0.000 3.058 294 T HA 0.332 4.683 4.350 0.000 0.000 0.278 294 T C 0.177 174.917 174.700 0.068 0.000 0.974 294 T CA 0.347 62.492 62.100 0.075 0.000 0.893 294 T CB 0.123 69.027 68.868 0.060 0.000 1.138 294 T HN 0.890 nan 8.240 nan 0.000 0.529 295 S N -0.609 115.130 115.700 0.064 0.000 2.552 295 S HA 0.425 4.895 4.470 0.000 0.000 0.272 295 S C 0.056 174.708 174.600 0.087 0.000 1.150 295 S CA -0.915 57.334 58.200 0.083 0.000 0.849 295 S CB 0.851 64.102 63.200 0.085 0.000 1.113 295 S HN 0.074 nan 8.310 nan 0.000 0.458 296 Y N 1.418 121.713 120.300 -0.009 0.000 2.114 296 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 296 Y C 2.679 178.564 175.900 -0.025 0.000 1.165 296 Y CA 2.499 60.586 58.100 -0.022 0.000 1.148 296 Y CB -0.109 38.341 38.460 -0.017 0.000 0.972 296 Y HN 0.913 nan 8.280 nan 0.000 0.504 297 Q N 0.160 120.122 119.800 0.270 0.000 2.124 297 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 297 Q C 2.276 178.302 176.000 0.044 0.000 0.977 297 Q CA 1.959 57.862 55.803 0.166 0.000 0.850 297 Q CB -0.244 28.575 28.738 0.134 0.000 0.901 297 Q HN 0.718 nan 8.270 nan 0.000 0.429 298 E N -0.443 119.777 120.200 0.033 0.000 2.047 298 E HA -0.187 4.163 4.350 0.000 0.000 0.191 298 E C 1.871 178.409 176.600 -0.104 0.000 0.987 298 E CA 0.905 57.316 56.400 0.017 0.000 0.799 298 E CB -0.175 29.569 29.700 0.074 0.000 0.752 298 E HN 0.443 nan 8.360 nan 0.000 0.449 299 A N 0.879 123.596 122.820 -0.170 0.000 1.873 299 A HA -0.260 4.060 4.320 0.000 0.000 0.218 299 A C 2.538 179.950 177.584 -0.288 0.000 1.193 299 A CA 1.738 53.604 52.037 -0.285 0.000 0.629 299 A CB -1.225 17.590 19.000 -0.308 0.000 0.826 299 A HN 0.565 nan 8.150 nan 0.000 0.447 300 C N 0.151 119.279 119.300 -0.286 0.000 2.413 300 C HA -0.112 4.348 4.460 0.000 0.000 0.277 300 C C 3.350 178.259 174.990 -0.134 0.000 1.265 300 C CA 1.489 60.372 59.018 -0.225 0.000 1.752 300 C CB -1.438 26.196 27.740 -0.176 0.000 1.998 300 C HN 0.819 nan 8.230 nan 0.000 0.489 301 S N 0.288 115.932 115.700 -0.093 0.000 2.469 301 S HA -0.006 4.464 4.470 0.000 0.000 0.238 301 S C 0.491 175.056 174.600 -0.059 0.000 0.998 301 S CA 0.796 58.972 58.200 -0.041 0.000 0.957 301 S CB -0.717 62.492 63.200 0.016 0.000 0.764 301 S HN 0.641 nan 8.310 nan 0.000 0.514 302 I N 2.902 123.385 120.570 -0.146 0.000 2.371 302 I HA 0.296 4.466 4.170 0.000 0.000 0.290 302 I C -2.553 173.486 176.117 -0.131 0.000 1.028 302 I CA -2.631 58.568 61.300 -0.169 0.000 1.345 302 I CB 0.953 38.729 38.000 -0.374 0.000 1.407 302 I HN -0.044 nan 8.210 nan 0.000 0.501 303 P HA 0.110 nan 4.420 nan 0.000 0.266 303 P C 0.694 177.939 177.300 -0.093 0.000 1.215 303 P CA 0.524 63.587 63.100 -0.062 0.000 0.763 303 P CB 0.664 32.353 31.700 -0.020 0.000 0.806 304 G N 2.878 111.612 108.800 -0.110 0.000 2.229 304 G HA2 -0.149 3.811 3.960 0.000 0.000 0.189 304 G HA3 -0.149 3.811 3.960 0.000 0.000 0.189 304 G C -0.088 174.706 174.900 -0.176 0.000 1.000 304 G CA -0.508 44.511 45.100 -0.135 0.000 0.663 304 G HN 0.465 nan 8.290 nan 0.000 0.493 305 I N 1.169 121.629 120.570 -0.183 0.000 2.466 305 I HA 0.654 4.824 4.170 0.000 0.000 0.289 305 I C 0.624 176.622 176.117 -0.199 0.000 1.026 305 I CA -0.502 60.666 61.300 -0.221 0.000 1.078 305 I CB 1.943 39.783 38.000 -0.266 0.000 1.249 305 I HN 0.190 nan 8.210 nan 0.000 0.429 306 G N 3.812 112.492 108.800 -0.199 0.000 3.042 306 G HA2 0.390 4.350 3.960 0.000 0.000 0.278 306 G HA3 0.390 4.350 3.960 0.000 0.000 0.278 306 G C 0.267 175.054 174.900 -0.188 0.000 1.371 306 G CA -0.510 44.492 45.100 -0.164 0.000 1.009 306 G HN 0.572 nan 8.290 nan 0.000 0.523 307 K N -0.515 119.818 120.400 -0.112 0.000 2.049 307 K HA -0.210 4.110 4.320 0.000 0.000 0.219 307 K C 2.680 179.245 176.600 -0.059 0.000 1.056 307 K CA 1.721 57.984 56.287 -0.040 0.000 0.946 307 K CB -0.148 32.395 32.500 0.071 0.000 0.723 307 K HN 0.305 nan 8.250 nan 0.000 0.453 308 R N 0.205 120.671 120.500 -0.056 0.000 2.097 308 R HA -0.169 4.171 4.340 0.000 0.000 0.236 308 R C 2.389 178.623 176.300 -0.110 0.000 1.135 308 R CA 1.820 57.888 56.100 -0.054 0.000 0.934 308 R CB -0.516 29.754 30.300 -0.051 0.000 0.846 308 R HN 0.235 nan 8.270 nan 0.000 0.431 309 M N 0.691 120.176 119.600 -0.191 0.000 2.159 309 M HA -0.088 4.392 4.480 0.000 0.000 0.263 309 M C 2.122 178.283 176.300 -0.232 0.000 1.063 309 M CA 1.700 56.846 55.300 -0.256 0.000 1.110 309 M CB -0.383 32.024 32.600 -0.321 0.000 1.374 309 M HN 0.188 nan 8.290 nan 0.000 0.411 310 A N -0.266 122.383 122.820 -0.285 0.000 1.877 310 A HA -0.209 4.111 4.320 0.000 0.000 0.216 310 A C 2.000 179.460 177.584 -0.207 0.000 1.186 310 A CA 2.022 53.824 52.037 -0.393 0.000 0.620 310 A CB -0.925 17.569 19.000 -0.844 0.000 0.822 310 A HN 0.666 nan 8.150 nan 0.000 0.443 311 E N -0.094 120.075 120.200 -0.051 0.000 2.118 311 E HA -0.224 4.127 4.350 0.000 0.000 0.195 311 E C 1.996 178.619 176.600 0.039 0.000 0.992 311 E CA 1.454 57.921 56.400 0.112 0.000 0.804 311 E CB -0.195 29.586 29.700 0.134 0.000 0.741 311 E HN 0.611 nan 8.360 nan 0.000 0.458 312 K N 0.475 120.864 120.400 -0.020 0.000 2.148 312 K HA -0.063 4.258 4.320 0.000 0.000 0.204 312 K C 2.111 178.689 176.600 -0.036 0.000 1.050 312 K CA 0.820 57.092 56.287 -0.024 0.000 0.942 312 K CB -0.006 32.468 32.500 -0.043 0.000 0.724 312 K HN 0.133 nan 8.250 nan 0.000 0.446 313 I N 0.966 121.495 120.570 -0.068 0.000 2.315 313 I HA -0.255 3.915 4.170 0.000 0.000 0.248 313 I C 2.003 178.117 176.117 -0.006 0.000 1.117 313 I CA 0.764 62.024 61.300 -0.067 0.000 1.404 313 I CB -0.232 37.697 38.000 -0.119 0.000 1.071 313 I HN 0.105 nan 8.210 nan 0.000 0.419 314 I N 0.858 121.444 120.570 0.027 0.000 2.163 314 I HA -0.280 3.890 4.170 0.000 0.000 0.240 314 I C 2.570 178.721 176.117 0.057 0.000 1.081 314 I CA 1.562 62.904 61.300 0.069 0.000 1.353 314 I CB -1.310 36.769 38.000 0.130 0.000 1.054 314 I HN 0.371 nan 8.210 nan 0.000 0.407 315 E N 1.256 121.484 120.200 0.048 0.000 2.097 315 E HA -0.243 4.107 4.350 0.000 0.000 0.196 315 E C 2.323 178.949 176.600 0.043 0.000 1.000 315 E CA 1.566 57.991 56.400 0.042 0.000 0.804 315 E CB -0.063 29.655 29.700 0.029 0.000 0.740 315 E HN 0.482 nan 8.360 nan 0.000 0.454 316 I N 0.548 121.138 120.570 0.034 0.000 2.286 316 I HA -0.253 3.917 4.170 0.000 0.000 0.245 316 I C 2.448 178.618 176.117 0.090 0.000 1.104 316 I CA 0.685 62.015 61.300 0.051 0.000 1.397 316 I CB -0.217 37.798 38.000 0.026 0.000 1.072 316 I HN 0.209 nan 8.210 nan 0.000 0.417 317 L N 0.484 121.763 121.223 0.093 0.000 2.046 317 L HA -0.218 4.122 4.340 0.000 0.000 0.208 317 L C 2.461 179.375 176.870 0.074 0.000 1.077 317 L CA 1.634 56.539 54.840 0.108 0.000 0.747 317 L CB -0.529 41.590 42.059 0.099 0.000 0.896 317 L HN 0.310 nan 8.230 nan 0.000 0.432 318 E N -0.671 119.567 120.200 0.063 0.000 2.158 318 E HA -0.107 4.243 4.350 0.000 0.000 0.191 318 E C 1.942 178.572 176.600 0.050 0.000 0.982 318 E CA 1.373 57.803 56.400 0.050 0.000 0.823 318 E CB 0.103 29.830 29.700 0.046 0.000 0.766 318 E HN 0.497 nan 8.360 nan 0.000 0.468 319 S N -1.441 114.296 115.700 0.062 0.000 2.578 319 S HA 0.304 4.774 4.470 0.000 0.000 0.228 319 S C 1.519 176.172 174.600 0.089 0.000 1.022 319 S CA 0.165 58.407 58.200 0.069 0.000 0.967 319 S CB 1.032 64.278 63.200 0.077 0.000 0.914 319 S HN 0.303 nan 8.310 nan 0.000 0.515 320 G N 0.859 109.718 108.800 0.098 0.000 2.153 320 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 320 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 320 G C -0.084 174.924 174.900 0.180 0.000 0.994 320 G CA 0.685 45.854 45.100 0.115 0.000 0.698 320 G HN 0.930 nan 8.290 nan 0.000 0.521 321 H N -1.926 117.161 119.070 0.028 0.000 2.990 321 H HA 0.707 5.263 4.556 0.000 0.000 0.336 321 H C -1.448 173.889 175.328 0.014 0.000 1.306 321 H CA -0.881 55.176 56.048 0.016 0.000 1.118 321 H CB 1.473 31.238 29.762 0.005 0.000 1.856 321 H HN 0.464 nan 8.280 nan 0.000 0.538 322 L N 3.069 123.884 121.223 -0.681 0.000 2.377 322 L HA 0.446 4.786 4.340 0.000 0.000 0.270 322 L C 0.695 177.300 176.870 -0.443 0.000 0.991 322 L CA -0.210 54.398 54.840 -0.387 0.000 0.851 322 L CB 0.952 42.858 42.059 -0.255 0.000 1.218 322 L HN 0.741 nan 8.230 nan 0.000 0.420 323 R N 1.557 121.959 120.500 -0.164 0.000 2.174 323 R HA -0.258 4.082 4.340 0.000 0.000 0.253 323 R C 1.605 177.815 176.300 -0.149 0.000 1.165 323 R CA 1.891 57.946 56.100 -0.075 0.000 0.984 323 R CB -0.133 30.188 30.300 0.035 0.000 0.873 323 R HN 0.457 nan 8.270 nan 0.000 0.456 324 K N 0.966 121.305 120.400 -0.102 0.000 2.063 324 K HA -0.074 4.246 4.320 0.000 0.000 0.208 324 K C 1.562 178.075 176.600 -0.145 0.000 1.048 324 K CA 1.276 57.526 56.287 -0.062 0.000 0.928 324 K CB -0.243 32.258 32.500 0.000 0.000 0.713 324 K HN 0.140 nan 8.250 nan 0.000 0.442 325 L N 0.938 122.049 121.223 -0.186 0.000 2.551 325 L HA -0.186 4.154 4.340 0.000 0.000 0.230 325 L C 0.917 177.711 176.870 -0.125 0.000 1.163 325 L CA 0.864 55.615 54.840 -0.149 0.000 0.826 325 L CB -0.381 41.584 42.059 -0.157 0.000 0.943 325 L HN 0.253 nan 8.230 nan 0.000 0.452 326 D N -1.800 118.455 120.400 -0.242 0.000 2.366 326 D HA -0.003 4.637 4.640 0.000 0.000 0.205 326 D C 0.941 177.028 176.300 -0.356 0.000 1.022 326 D CA 0.680 54.490 54.000 -0.315 0.000 0.868 326 D CB 0.282 40.815 40.800 -0.446 0.000 0.953 326 D HN 0.412 nan 8.370 nan 0.000 0.514 327 H N 0.392 119.455 119.070 -0.012 0.000 2.502 327 H HA 0.333 4.889 4.556 0.000 0.000 0.268 327 H C 0.248 175.539 175.328 -0.061 0.000 1.177 327 H CA -0.254 55.778 56.048 -0.026 0.000 0.961 327 H CB 0.204 29.955 29.762 -0.017 0.000 1.737 327 H HN 0.067 nan 8.280 nan 0.000 0.569 328 I N 1.369 121.931 120.570 -0.013 0.000 2.352 328 I HA 0.011 4.181 4.170 0.000 0.000 0.290 328 I C 1.052 177.132 176.117 -0.061 0.000 1.036 328 I CA -0.332 60.921 61.300 -0.078 0.000 1.336 328 I CB 0.975 38.906 38.000 -0.115 0.000 1.407 328 I HN 0.106 nan 8.210 nan 0.000 0.497 329 S N 5.084 120.735 115.700 -0.082 0.000 2.571 329 S HA -0.100 4.371 4.470 0.000 0.000 0.298 329 S C 1.424 175.978 174.600 -0.077 0.000 1.280 329 S CA -0.119 58.035 58.200 -0.077 0.000 1.052 329 S CB 0.366 63.496 63.200 -0.116 0.000 0.799 329 S HN 0.767 nan 8.310 nan 0.000 0.501 330 E N 2.621 122.796 120.200 -0.041 0.000 2.516 330 E HA -0.061 4.289 4.350 0.000 0.000 0.199 330 E C 1.508 178.091 176.600 -0.028 0.000 1.069 330 E CA 0.879 57.270 56.400 -0.016 0.000 0.876 330 E CB -0.259 29.458 29.700 0.028 0.000 0.843 330 E HN 0.698 nan 8.360 nan 0.000 0.530 331 S N 0.473 116.086 115.700 -0.144 0.000 2.461 331 S HA -0.052 4.418 4.470 0.000 0.000 0.228 331 S C 2.020 176.469 174.600 -0.253 0.000 1.005 331 S CA 0.403 58.390 58.200 -0.354 0.000 0.942 331 S CB -0.312 62.399 63.200 -0.815 0.000 0.776 331 S HN 0.137 nan 8.310 nan 0.000 0.514 332 V N 3.636 123.442 119.914 -0.181 0.000 2.233 332 V HA -0.169 3.951 4.120 0.000 0.000 0.252 332 V C -0.219 175.815 176.094 -0.101 0.000 1.063 332 V CA 2.492 64.708 62.300 -0.141 0.000 1.032 332 V CB -1.800 29.948 31.823 -0.125 0.000 0.645 332 V HN 0.382 nan 8.190 nan 0.000 0.446 333 P HA -0.128 nan 4.420 nan 0.000 0.216 333 P C 1.827 179.085 177.300 -0.070 0.000 1.153 333 P CA 1.458 64.531 63.100 -0.045 0.000 0.858 333 P CB -0.078 31.608 31.700 -0.024 0.000 0.789 334 V N -0.903 118.944 119.914 -0.112 0.000 2.379 334 V HA -0.183 3.937 4.120 0.000 0.000 0.245 334 V C 2.420 178.255 176.094 -0.432 0.000 1.044 334 V CA 1.457 63.588 62.300 -0.283 0.000 1.036 334 V CB -1.209 30.505 31.823 -0.181 0.000 0.664 334 V HN 0.059 nan 8.190 nan 0.000 0.453 335 L N 0.074 121.154 121.223 -0.238 0.000 2.079 335 L HA -0.224 4.116 4.340 0.000 0.000 0.210 335 L C 2.587 179.464 176.870 0.012 0.000 1.081 335 L CA 2.051 56.831 54.840 -0.100 0.000 0.752 335 L CB -0.499 41.497 42.059 -0.104 0.000 0.896 335 L HN 0.448 nan 8.230 nan 0.000 0.433 336 E N 0.277 120.471 120.200 -0.011 0.000 2.208 336 E HA -0.230 4.120 4.350 0.000 0.000 0.193 336 E C 2.194 178.872 176.600 0.130 0.000 0.988 336 E CA 0.601 57.029 56.400 0.047 0.000 0.828 336 E CB 0.129 29.840 29.700 0.020 0.000 0.763 336 E HN 0.348 nan 8.360 nan 0.000 0.478 337 L N -0.130 121.164 121.223 0.119 0.000 2.095 337 L HA -0.004 4.336 4.340 0.000 0.000 0.204 337 L C 1.874 179.042 176.870 0.498 0.000 1.080 337 L CA 1.397 56.392 54.840 0.259 0.000 0.759 337 L CB -0.306 41.826 42.059 0.122 0.000 0.914 337 L HN 0.183 nan 8.230 nan 0.000 0.439 338 F N -0.408 119.701 119.950 0.265 0.000 2.074 338 F HA -0.192 4.335 4.527 0.000 0.000 0.293 338 F C 2.589 178.571 175.800 0.304 0.000 1.116 338 F CA 0.753 58.964 58.000 0.352 0.000 1.212 338 F CB -0.616 38.642 39.000 0.429 0.000 0.998 338 F HN 0.217 nan 8.300 nan 0.000 0.471 339 S N -0.186 115.749 115.700 0.392 0.000 2.584 339 S HA -0.152 4.318 4.470 0.000 0.000 0.240 339 S C 1.250 175.954 174.600 0.173 0.000 0.975 339 S CA 0.701 59.018 58.200 0.195 0.000 0.949 339 S CB -0.609 62.644 63.200 0.089 0.000 0.761 339 S HN 0.291 nan 8.310 nan 0.000 0.536 340 N N 1.154 120.009 118.700 0.259 0.000 2.515 340 N HA 0.218 4.959 4.740 0.000 0.000 0.185 340 N C -0.139 175.496 175.510 0.209 0.000 1.109 340 N CA 0.179 53.343 53.050 0.189 0.000 0.903 340 N CB -0.174 38.441 38.487 0.214 0.000 0.969 340 N HN 0.540 nan 8.380 nan 0.000 0.450 341 I N 0.511 121.282 120.570 0.335 0.000 2.325 341 I HA 0.064 4.235 4.170 0.000 0.000 0.291 341 I C 0.142 176.443 176.117 0.307 0.000 1.019 341 I CA -0.820 60.710 61.300 0.382 0.000 1.302 341 I CB 0.603 38.860 38.000 0.428 0.000 1.401 341 I HN 0.047 nan 8.210 nan 0.000 0.485 342 W N 7.350 128.790 121.300 0.233 0.000 2.417 342 W HA 0.316 4.976 4.660 0.000 0.000 0.332 342 W C 1.202 177.810 176.519 0.148 0.000 1.413 342 W CA 1.635 59.085 57.345 0.175 0.000 1.299 342 W CB 0.415 30.010 29.460 0.225 0.000 1.304 342 W HN 0.804 nan 8.180 nan 0.000 0.565 343 G N 3.045 111.593 108.800 -0.420 0.000 2.307 343 G HA2 -0.145 3.815 3.960 0.000 0.000 0.210 343 G HA3 -0.145 3.815 3.960 0.000 0.000 0.210 343 G C -0.025 174.773 174.900 -0.170 0.000 1.005 343 G CA -0.244 44.693 45.100 -0.271 0.000 0.634 343 G HN 1.235 nan 8.290 nan 0.000 0.496 344 A N 1.212 123.989 122.820 -0.072 0.000 2.279 344 A HA 0.792 5.112 4.320 0.000 0.000 0.306 344 A C 1.044 178.550 177.584 -0.131 0.000 1.300 344 A CA 1.143 53.121 52.037 -0.098 0.000 0.925 344 A CB 0.532 19.567 19.000 0.058 0.000 1.152 344 A HN 1.568 nan 8.150 nan 0.000 0.544 345 G N 0.467 109.157 108.800 -0.183 0.000 2.783 345 G HA2 0.318 4.278 3.960 0.000 0.000 0.182 345 G HA3 0.318 4.278 3.960 0.000 0.000 0.182 345 G C 0.964 175.793 174.900 -0.117 0.000 1.516 345 G CA 0.845 45.852 45.100 -0.155 0.000 1.079 345 G HN 0.566 nan 8.290 nan 0.000 0.573 346 T N -0.951 113.535 114.554 -0.113 0.000 3.044 346 T HA 0.089 4.439 4.350 0.000 0.000 0.255 346 T C 2.269 176.912 174.700 -0.095 0.000 1.073 346 T CA 0.862 62.911 62.100 -0.084 0.000 1.125 346 T CB -0.218 68.600 68.868 -0.083 0.000 0.908 346 T HN 0.153 nan 8.240 nan 0.000 0.480 347 K N 0.994 121.319 120.400 -0.125 0.000 1.984 347 K HA 0.007 4.327 4.320 0.000 0.000 0.209 347 K C 2.403 178.885 176.600 -0.197 0.000 1.046 347 K CA 1.574 57.784 56.287 -0.129 0.000 0.934 347 K CB -1.197 31.228 32.500 -0.124 0.000 0.717 347 K HN 0.279 nan 8.250 nan 0.000 0.438 348 T N 1.871 116.236 114.554 -0.314 0.000 2.720 348 T HA -0.160 4.190 4.350 0.000 0.000 0.268 348 T C 1.976 176.253 174.700 -0.705 0.000 1.037 348 T CA 1.677 63.398 62.100 -0.631 0.000 1.144 348 T CB -0.288 68.119 68.868 -0.767 0.000 0.864 348 T HN 0.366 nan 8.240 nan 0.000 0.444 349 A N 0.985 123.624 122.820 -0.301 0.000 1.902 349 A HA -0.165 4.155 4.320 0.000 0.000 0.217 349 A C 2.271 180.015 177.584 0.266 0.000 1.181 349 A CA 1.895 54.014 52.037 0.137 0.000 0.623 349 A CB -0.715 18.412 19.000 0.212 0.000 0.818 349 A HN 0.577 nan 8.150 nan 0.000 0.443 350 Q N -0.930 118.913 119.800 0.072 0.000 2.050 350 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 350 Q C 2.143 178.230 176.000 0.145 0.000 0.980 350 Q CA 1.817 57.673 55.803 0.088 0.000 0.840 350 Q CB -0.225 28.512 28.738 -0.001 0.000 0.898 350 Q HN 0.726 nan 8.270 nan 0.000 0.424 351 M N -0.447 119.172 119.600 0.030 0.000 2.115 351 M HA -0.233 4.247 4.480 0.000 0.000 0.258 351 M C 1.438 177.878 176.300 0.234 0.000 1.071 351 M CA 1.957 57.288 55.300 0.052 0.000 1.100 351 M CB -0.396 32.154 32.600 -0.084 0.000 1.292 351 M HN 0.364 nan 8.290 nan 0.000 0.415 352 W N -0.212 121.209 121.300 0.200 0.000 2.321 352 W HA -0.255 4.405 4.660 0.000 0.000 0.285 352 W C 2.260 178.971 176.519 0.320 0.000 1.213 352 W CA 1.241 58.752 57.345 0.278 0.000 1.205 352 W CB -1.547 28.019 29.460 0.178 0.000 1.134 352 W HN 0.475 nan 8.180 nan 0.000 0.549 353 Y N 1.030 121.620 120.300 0.482 0.000 2.337 353 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 353 Y C 2.147 178.118 175.900 0.119 0.000 1.123 353 Y CA 1.439 59.728 58.100 0.315 0.000 1.201 353 Y CB -0.279 38.315 38.460 0.224 0.000 1.011 353 Y HN -0.205 nan 8.280 nan 0.000 0.545 354 Q N 0.391 120.344 119.800 0.255 0.000 2.329 354 Q HA -0.000 4.340 4.340 0.000 0.000 0.208 354 Q C 0.425 176.413 176.000 -0.020 0.000 0.934 354 Q CA 0.714 56.587 55.803 0.117 0.000 0.951 354 Q CB 0.055 28.856 28.738 0.106 0.000 1.017 354 Q HN 0.697 nan 8.270 nan 0.000 0.490 355 Q N -1.631 118.088 119.800 -0.134 0.000 2.140 355 Q HA 0.266 4.606 4.340 0.000 0.000 0.227 355 Q C 0.584 176.254 176.000 -0.551 0.000 0.798 355 Q CA 0.304 55.886 55.803 -0.369 0.000 0.987 355 Q CB 1.424 29.837 28.738 -0.541 0.000 1.161 355 Q HN 0.403 nan 8.270 nan 0.000 0.480 356 G N 1.249 109.824 108.800 -0.375 0.000 2.195 356 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 356 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 356 G C 0.037 174.837 174.900 -0.166 0.000 0.984 356 G CA -0.419 44.501 45.100 -0.300 0.000 0.633 356 G HN 0.322 nan 8.290 nan 0.000 0.525 357 F N 0.616 120.564 119.950 -0.004 0.000 2.518 357 F HA 0.487 5.014 4.527 0.000 0.000 0.359 357 F C 1.803 177.717 175.800 0.191 0.000 1.118 357 F CA -0.336 57.705 58.000 0.068 0.000 1.287 357 F CB 0.588 39.594 39.000 0.010 0.000 1.132 357 F HN -0.082 nan 8.300 nan 0.000 0.587 358 R N 0.441 121.174 120.500 0.388 0.000 2.551 358 R HA 0.100 4.440 4.340 0.000 0.000 0.316 358 R C -0.554 175.864 176.300 0.198 0.000 0.934 358 R CA 0.170 56.386 56.100 0.192 0.000 1.117 358 R CB 0.638 30.949 30.300 0.018 0.000 1.626 358 R HN 0.620 nan 8.270 nan 0.000 0.513 359 S N -0.808 115.034 115.700 0.238 0.000 2.595 359 S HA 0.417 4.887 4.470 0.000 0.000 0.281 359 S C 0.991 175.616 174.600 0.042 0.000 1.117 359 S CA -0.810 57.465 58.200 0.125 0.000 0.873 359 S CB 1.718 64.929 63.200 0.019 0.000 1.108 359 S HN 0.009 nan 8.310 nan 0.000 0.477 360 L N 0.378 121.576 121.223 -0.041 0.000 2.187 360 L HA -0.069 4.271 4.340 0.000 0.000 0.213 360 L C 2.658 179.377 176.870 -0.253 0.000 1.100 360 L CA 1.642 56.364 54.840 -0.197 0.000 0.765 360 L CB -0.574 41.302 42.059 -0.305 0.000 0.904 360 L HN 0.820 nan 8.230 nan 0.000 0.437 361 E N 0.646 120.732 120.200 -0.190 0.000 2.107 361 E HA -0.182 4.168 4.350 0.000 0.000 0.191 361 E C 1.611 178.056 176.600 -0.257 0.000 0.982 361 E CA 1.238 57.522 56.400 -0.193 0.000 0.809 361 E CB -0.010 29.614 29.700 -0.128 0.000 0.756 361 E HN 0.364 nan 8.360 nan 0.000 0.459 362 D N 0.259 120.497 120.400 -0.269 0.000 2.097 362 D HA -0.147 4.493 4.640 0.000 0.000 0.195 362 D C 1.863 177.666 176.300 -0.830 0.000 0.989 362 D CA 0.977 54.736 54.000 -0.401 0.000 0.827 362 D CB -0.177 40.490 40.800 -0.222 0.000 0.966 362 D HN 0.233 nan 8.370 nan 0.000 0.456 363 I N 1.028 121.079 120.570 -0.865 0.000 2.127 363 I HA -0.227 3.943 4.170 0.000 0.000 0.241 363 I C 2.332 177.992 176.117 -0.762 0.000 1.075 363 I CA 1.171 61.806 61.300 -1.109 0.000 1.334 363 I CB -0.946 36.418 38.000 -1.060 0.000 1.040 363 I HN 0.039 nan 8.210 nan 0.000 0.405 364 R N 1.138 121.336 120.500 -0.503 0.000 2.103 364 R HA -0.179 4.162 4.340 0.000 0.000 0.234 364 R C 2.610 178.727 176.300 -0.304 0.000 1.132 364 R CA 2.425 58.319 56.100 -0.343 0.000 0.925 364 R CB -0.638 29.510 30.300 -0.253 0.000 0.842 364 R HN 0.528 nan 8.270 nan 0.000 0.430 365 S N 0.736 116.263 115.700 -0.288 0.000 2.345 365 S HA -0.166 4.304 4.470 0.000 0.000 0.220 365 S C 1.928 176.396 174.600 -0.219 0.000 1.031 365 S CA 0.978 59.049 58.200 -0.215 0.000 0.996 365 S CB -0.237 62.862 63.200 -0.169 0.000 0.882 365 S HN 0.375 nan 8.310 nan 0.000 0.445 366 Q N 0.988 120.592 119.800 -0.327 0.000 2.391 366 Q HA 0.465 4.805 4.340 0.000 0.000 0.211 366 Q C 0.716 176.553 176.000 -0.272 0.000 0.908 366 Q CA 0.422 56.090 55.803 -0.225 0.000 0.920 366 Q CB 0.082 28.786 28.738 -0.056 0.000 1.056 366 Q HN 0.656 nan 8.270 nan 0.000 0.523 367 A N 1.680 124.104 122.820 -0.660 0.000 2.316 367 A HA 0.389 4.709 4.320 0.000 0.000 0.284 367 A C 0.093 177.551 177.584 -0.211 0.000 1.115 367 A CA -0.583 51.129 52.037 -0.542 0.000 0.812 367 A CB 0.588 18.839 19.000 -1.247 0.000 1.064 367 A HN 0.216 nan 8.150 nan 0.000 0.489 368 S N 2.459 118.183 115.700 0.039 0.000 2.416 368 S HA 0.575 5.045 4.470 0.000 0.000 0.287 368 S C -0.353 174.354 174.600 0.179 0.000 1.139 368 S CA -0.500 57.758 58.200 0.098 0.000 1.058 368 S CB -0.226 63.060 63.200 0.143 0.000 0.967 368 S HN 0.501 nan 8.310 nan 0.000 0.495 369 L N 3.317 124.599 121.223 0.098 0.000 2.334 369 L HA 0.551 4.891 4.340 0.000 0.000 0.275 369 L C 1.012 177.955 176.870 0.123 0.000 1.036 369 L CA -0.920 54.011 54.840 0.152 0.000 0.807 369 L CB 1.726 43.824 42.059 0.066 0.000 1.231 369 L HN 0.790 nan 8.230 nan 0.000 0.438 370 T N -2.847 111.793 114.554 0.142 0.000 2.849 370 T HA 0.111 4.461 4.350 0.000 0.000 0.284 370 T C 1.146 175.908 174.700 0.104 0.000 1.004 370 T CA -0.488 61.676 62.100 0.106 0.000 1.021 370 T CB 1.191 70.120 68.868 0.102 0.000 1.013 370 T HN 0.627 nan 8.240 nan 0.000 0.527 371 T N 1.241 115.847 114.554 0.087 0.000 2.685 371 T HA -0.195 4.155 4.350 0.000 0.000 0.268 371 T C 2.064 176.829 174.700 0.109 0.000 1.034 371 T CA 1.981 64.128 62.100 0.078 0.000 1.149 371 T CB -0.366 68.541 68.868 0.064 0.000 0.860 371 T HN 0.687 nan 8.240 nan 0.000 0.449 372 Q N 0.718 120.615 119.800 0.162 0.000 1.990 372 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 372 Q C 2.625 178.801 176.000 0.292 0.000 0.980 372 Q CA 1.364 57.322 55.803 0.259 0.000 0.832 372 Q CB -0.260 28.729 28.738 0.419 0.000 0.897 372 Q HN 0.601 nan 8.270 nan 0.000 0.427 373 Q N 0.345 120.302 119.800 0.262 0.000 2.197 373 Q HA -0.191 4.149 4.340 0.000 0.000 0.207 373 Q C 2.060 178.167 176.000 0.179 0.000 0.984 373 Q CA 1.336 57.297 55.803 0.262 0.000 0.869 373 Q CB -0.290 28.611 28.738 0.271 0.000 0.906 373 Q HN 0.394 nan 8.270 nan 0.000 0.426 374 A N 0.845 123.733 122.820 0.113 0.000 1.902 374 A HA -0.180 4.140 4.320 0.000 0.000 0.217 374 A C 2.019 179.606 177.584 0.005 0.000 1.181 374 A CA 1.261 53.316 52.037 0.031 0.000 0.623 374 A CB -0.559 18.447 19.000 0.011 0.000 0.818 374 A HN 0.344 nan 8.150 nan 0.000 0.443 375 I N -0.582 120.020 120.570 0.054 0.000 2.439 375 I HA -0.124 4.046 4.170 0.000 0.000 0.251 375 I C 2.636 178.783 176.117 0.050 0.000 1.139 375 I CA 0.920 62.236 61.300 0.027 0.000 1.438 375 I CB -0.614 37.439 38.000 0.088 0.000 1.085 375 I HN 0.386 nan 8.210 nan 0.000 0.427 376 G N 1.252 110.179 108.800 0.213 0.000 2.402 376 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 376 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 376 G C 1.632 176.623 174.900 0.151 0.000 1.162 376 G CA 0.358 45.648 45.100 0.316 0.000 0.777 376 G HN 0.214 nan 8.290 nan 0.000 0.539 377 L N 0.933 122.228 121.223 0.120 0.000 2.056 377 L HA 0.109 4.449 4.340 0.000 0.000 0.207 377 L C 2.664 179.499 176.870 -0.059 0.000 1.078 377 L CA 2.339 57.219 54.840 0.066 0.000 0.749 377 L CB -0.583 41.461 42.059 -0.025 0.000 0.901 377 L HN 0.300 nan 8.230 nan 0.000 0.433 378 K N -1.484 118.810 120.400 -0.176 0.000 2.032 378 K HA -0.211 4.109 4.320 0.000 0.000 0.209 378 K C 1.329 177.647 176.600 -0.470 0.000 1.048 378 K CA 1.684 57.759 56.287 -0.353 0.000 0.927 378 K CB -0.211 31.999 32.500 -0.483 0.000 0.712 378 K HN 0.466 nan 8.250 nan 0.000 0.441 379 H N -0.691 118.132 119.070 -0.412 0.000 2.519 379 H HA -0.005 4.552 4.556 0.000 0.000 0.289 379 H C 0.770 175.736 175.328 -0.603 0.000 1.040 379 H CA -0.025 55.621 56.048 -0.668 0.000 1.165 379 H CB -0.149 28.863 29.762 -1.252 0.000 1.462 379 H HN 0.333 nan 8.280 nan 0.000 0.555 380 Y N 2.096 122.236 120.300 -0.267 0.000 2.002 380 Y HA -0.406 4.144 4.550 0.000 0.000 0.268 380 Y C 2.408 178.325 175.900 0.028 0.000 1.177 380 Y CA 2.340 60.407 58.100 -0.055 0.000 1.111 380 Y CB -0.112 38.344 38.460 -0.008 0.000 0.952 380 Y HN 0.097 nan 8.280 nan 0.000 0.491 381 S N 0.082 115.958 115.700 0.293 0.000 2.359 381 S HA -0.246 4.224 4.470 0.000 0.000 0.223 381 S C 1.545 176.224 174.600 0.132 0.000 1.039 381 S CA 1.617 59.948 58.200 0.219 0.000 1.042 381 S CB -0.560 62.741 63.200 0.168 0.000 0.915 381 S HN 0.542 nan 8.310 nan 0.000 0.439 382 D N 0.189 120.659 120.400 0.117 0.000 2.264 382 D HA 0.019 4.659 4.640 0.000 0.000 0.208 382 D C 1.263 177.742 176.300 0.299 0.000 0.966 382 D CA 0.560 54.660 54.000 0.166 0.000 0.864 382 D CB -0.183 40.720 40.800 0.173 0.000 0.933 382 D HN 0.274 nan 8.370 nan 0.000 0.499 383 F N 0.013 119.976 119.950 0.022 0.000 2.512 383 F HA 0.147 4.674 4.527 0.000 0.000 0.296 383 F C 2.033 177.801 175.800 -0.053 0.000 1.110 383 F CA 0.132 58.121 58.000 -0.018 0.000 1.446 383 F CB -0.467 38.527 39.000 -0.010 0.000 1.092 383 F HN -0.020 nan 8.300 nan 0.000 0.554 384 L N -0.737 120.547 121.223 0.102 0.000 2.591 384 L HA 0.054 4.394 4.340 0.000 0.000 0.228 384 L C 0.426 177.327 176.870 0.052 0.000 1.133 384 L CA 0.357 55.211 54.840 0.023 0.000 0.880 384 L CB -0.038 41.996 42.059 -0.043 0.000 1.033 384 L HN -0.184 nan 8.230 nan 0.000 0.450 385 E N 1.178 121.425 120.200 0.079 0.000 2.156 385 E HA 0.291 4.641 4.350 0.000 0.000 0.279 385 E C -0.376 176.257 176.600 0.054 0.000 0.965 385 E CA -0.273 56.167 56.400 0.066 0.000 0.789 385 E CB 1.315 31.060 29.700 0.075 0.000 1.098 385 E HN 0.168 nan 8.360 nan 0.000 0.397 386 R N 2.062 122.586 120.500 0.039 0.000 2.531 386 R HA 0.381 4.721 4.340 0.000 0.000 0.273 386 R C 0.714 177.033 176.300 0.033 0.000 1.070 386 R CA -0.276 55.842 56.100 0.029 0.000 1.112 386 R CB 0.742 31.057 30.300 0.025 0.000 1.049 386 R HN 0.475 nan 8.270 nan 0.000 0.508 387 M N 0.602 120.219 119.600 0.029 0.000 2.528 387 M HA 0.544 5.024 4.480 0.000 0.000 0.318 387 M C -2.456 173.869 176.300 0.041 0.000 1.195 387 M CA -2.329 52.991 55.300 0.033 0.000 1.000 387 M CB 1.507 34.123 32.600 0.026 0.000 1.615 387 M HN 0.132 nan 8.290 nan 0.000 0.469 388 P HA 0.148 nan 4.420 nan 0.000 0.271 388 P C -0.024 177.318 177.300 0.070 0.000 1.220 388 P CA -0.177 62.950 63.100 0.046 0.000 0.768 388 P CB 0.646 32.369 31.700 0.038 0.000 0.848 389 R N 2.888 123.439 120.500 0.086 0.000 2.174 389 R HA -0.290 4.051 4.340 0.000 0.000 0.253 389 R C 1.042 177.458 176.300 0.193 0.000 1.165 389 R CA 1.948 58.145 56.100 0.161 0.000 0.984 389 R CB -0.083 30.271 30.300 0.090 0.000 0.873 389 R HN 0.426 nan 8.270 nan 0.000 0.456 390 E N 0.232 120.497 120.200 0.110 0.000 2.077 390 E HA -0.202 4.148 4.350 0.000 0.000 0.193 390 E C 1.719 178.360 176.600 0.068 0.000 0.989 390 E CA 1.576 58.029 56.400 0.090 0.000 0.800 390 E CB -0.173 29.560 29.700 0.054 0.000 0.746 390 E HN 0.496 nan 8.360 nan 0.000 0.452 391 E N 0.341 120.572 120.200 0.052 0.000 2.038 391 E HA -0.247 4.103 4.350 0.000 0.000 0.195 391 E C 1.995 178.601 176.600 0.009 0.000 1.000 391 E CA 1.286 57.705 56.400 0.032 0.000 0.803 391 E CB -0.181 29.537 29.700 0.031 0.000 0.750 391 E HN 0.237 nan 8.360 nan 0.000 0.448 392 A N 0.290 123.104 122.820 -0.010 0.000 1.917 392 A HA -0.239 4.081 4.320 0.000 0.000 0.219 392 A C 2.404 179.849 177.584 -0.231 0.000 1.182 392 A CA 2.327 54.283 52.037 -0.135 0.000 0.633 392 A CB -1.216 17.671 19.000 -0.188 0.000 0.819 392 A HN 0.423 nan 8.150 nan 0.000 0.448 393 T N 0.126 114.613 114.554 -0.112 0.000 2.665 393 T HA -0.194 4.156 4.350 0.000 0.000 0.268 393 T C 1.741 176.413 174.700 -0.047 0.000 1.035 393 T CA 1.727 63.797 62.100 -0.049 0.000 1.151 393 T CB -0.344 68.599 68.868 0.125 0.000 0.862 393 T HN 0.674 nan 8.240 nan 0.000 0.438 394 E N 0.631 120.819 120.200 -0.020 0.000 2.051 394 E HA -0.065 4.285 4.350 0.000 0.000 0.192 394 E C 2.325 178.901 176.600 -0.039 0.000 0.991 394 E CA 1.003 57.390 56.400 -0.021 0.000 0.799 394 E CB -0.351 29.349 29.700 -0.000 0.000 0.748 394 E HN 0.484 nan 8.360 nan 0.000 0.449 395 I N 1.399 121.968 120.570 -0.000 0.000 2.145 395 I HA -0.338 3.832 4.170 0.000 0.000 0.244 395 I C 2.759 178.875 176.117 -0.002 0.000 1.075 395 I CA 1.473 62.819 61.300 0.077 0.000 1.332 395 I CB -0.498 37.577 38.000 0.125 0.000 1.033 395 I HN 0.199 nan 8.210 nan 0.000 0.410 396 E N 1.036 121.193 120.200 -0.072 0.000 2.049 396 E HA -0.303 4.048 4.350 0.000 0.000 0.198 396 E C 2.226 178.796 176.600 -0.050 0.000 1.007 396 E CA 1.708 58.065 56.400 -0.073 0.000 0.809 396 E CB -0.061 29.553 29.700 -0.143 0.000 0.749 396 E HN 0.554 nan 8.360 nan 0.000 0.450 397 Q N -0.437 119.327 119.800 -0.060 0.000 2.124 397 Q HA -0.121 4.220 4.340 0.000 0.000 0.202 397 Q C 2.274 178.208 176.000 -0.111 0.000 0.977 397 Q CA 1.894 57.660 55.803 -0.061 0.000 0.850 397 Q CB -0.081 28.628 28.738 -0.049 0.000 0.901 397 Q HN 0.326 nan 8.270 nan 0.000 0.429 398 T N 0.599 115.041 114.554 -0.188 0.000 2.737 398 T HA -0.135 4.215 4.350 0.000 0.000 0.269 398 T C 1.993 176.492 174.700 -0.333 0.000 1.040 398 T CA 1.442 63.321 62.100 -0.369 0.000 1.142 398 T CB -0.184 68.243 68.868 -0.735 0.000 0.861 398 T HN 0.072 nan 8.240 nan 0.000 0.456 399 V N 1.005 120.806 119.914 -0.189 0.000 2.407 399 V HA -0.088 4.032 4.120 0.000 0.000 0.245 399 V C 2.669 178.759 176.094 -0.005 0.000 1.041 399 V CA 1.220 63.492 62.300 -0.047 0.000 1.040 399 V CB -0.606 31.259 31.823 0.070 0.000 0.671 399 V HN 0.407 nan 8.190 nan 0.000 0.455 400 Q N 0.498 120.289 119.800 -0.014 0.000 2.096 400 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 400 Q C 2.403 178.402 176.000 -0.001 0.000 0.982 400 Q CA 2.149 57.955 55.803 0.006 0.000 0.850 400 Q CB -0.086 28.652 28.738 -0.000 0.000 0.901 400 Q HN 0.627 nan 8.270 nan 0.000 0.422 401 K N -0.308 120.070 120.400 -0.037 0.000 2.002 401 K HA -0.136 4.184 4.320 0.000 0.000 0.209 401 K C 1.974 178.555 176.600 -0.032 0.000 1.048 401 K CA 1.236 57.496 56.287 -0.044 0.000 0.930 401 K CB -0.224 32.232 32.500 -0.075 0.000 0.714 401 K HN 0.186 nan 8.250 nan 0.000 0.438 402 A N 0.874 123.675 122.820 -0.032 0.000 1.978 402 A HA -0.120 4.200 4.320 0.000 0.000 0.220 402 A C 2.234 179.898 177.584 0.133 0.000 1.170 402 A CA 1.950 53.996 52.037 0.015 0.000 0.636 402 A CB -0.636 18.379 19.000 0.025 0.000 0.810 402 A HN 0.527 nan 8.150 nan 0.000 0.448 403 A N -0.996 121.909 122.820 0.141 0.000 1.930 403 A HA -0.100 4.220 4.320 0.000 0.000 0.215 403 A C 2.092 179.799 177.584 0.205 0.000 1.176 403 A CA 1.309 53.482 52.037 0.227 0.000 0.632 403 A CB -0.434 18.654 19.000 0.146 0.000 0.819 403 A HN 0.610 nan 8.150 nan 0.000 0.445 404 Q N -0.477 119.379 119.800 0.094 0.000 2.119 404 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 404 Q C 2.371 178.390 176.000 0.032 0.000 0.972 404 Q CA 1.112 56.953 55.803 0.062 0.000 0.847 404 Q CB -0.412 28.336 28.738 0.017 0.000 0.903 404 Q HN 0.673 nan 8.270 nan 0.000 0.433 405 A N 0.542 123.333 122.820 -0.049 0.000 1.958 405 A HA -0.222 4.098 4.320 0.000 0.000 0.221 405 A C 1.679 179.131 177.584 -0.221 0.000 1.178 405 A CA 1.532 53.458 52.037 -0.184 0.000 0.642 405 A CB -0.726 18.075 19.000 -0.332 0.000 0.816 405 A HN 0.325 nan 8.150 nan 0.000 0.453 406 F N -1.204 118.758 119.950 0.019 0.000 2.234 406 F HA 0.121 4.648 4.527 0.000 0.000 0.296 406 F C 1.171 176.989 175.800 0.030 0.000 1.089 406 F CA 1.256 59.270 58.000 0.024 0.000 1.343 406 F CB 0.176 39.195 39.000 0.033 0.000 1.040 406 F HN 0.266 nan 8.300 nan 0.000 0.498 407 N N -0.717 118.115 118.700 0.220 0.000 2.969 407 N HA -0.017 4.723 4.740 0.000 0.000 0.230 407 N C 0.681 176.282 175.510 0.151 0.000 1.397 407 N CA 0.626 53.779 53.050 0.172 0.000 0.762 407 N CB 0.645 39.248 38.487 0.194 0.000 1.495 407 N HN 0.023 nan 8.380 nan 0.000 0.583 408 S N 0.231 115.983 115.700 0.087 0.000 2.443 408 S HA -0.212 4.258 4.470 0.000 0.000 0.246 408 S C 1.770 176.379 174.600 0.016 0.000 1.058 408 S CA 1.706 59.932 58.200 0.043 0.000 1.028 408 S CB -0.541 62.672 63.200 0.022 0.000 0.821 408 S HN 0.524 nan 8.310 nan 0.000 0.484 409 G N 0.829 109.669 108.800 0.067 0.000 2.776 409 G HA2 0.267 4.227 3.960 0.000 0.000 0.209 409 G HA3 0.267 4.227 3.960 0.000 0.000 0.209 409 G C 0.453 175.004 174.900 -0.582 0.000 1.145 409 G CA -0.263 44.739 45.100 -0.162 0.000 0.791 409 G HN 0.504 nan 8.290 nan 0.000 0.530 410 L N 0.098 121.230 121.223 -0.152 0.000 2.483 410 L HA 0.256 4.596 4.340 0.000 0.000 0.275 410 L C -0.144 176.640 176.870 -0.144 0.000 1.220 410 L CA -0.529 54.251 54.840 -0.099 0.000 0.833 410 L CB 0.920 43.022 42.059 0.071 0.000 1.102 410 L HN 0.028 nan 8.230 nan 0.000 0.490 411 L N 2.007 123.161 121.223 -0.116 0.000 2.381 411 L HA 0.438 4.778 4.340 0.000 0.000 0.274 411 L C -1.081 175.787 176.870 -0.003 0.000 0.988 411 L CA 0.011 54.804 54.840 -0.079 0.000 0.824 411 L CB 1.487 43.459 42.059 -0.145 0.000 1.263 411 L HN 0.562 nan 8.230 nan 0.000 0.410 412 C N 4.137 123.462 119.300 0.042 0.000 2.364 412 C HA 0.815 5.275 4.460 0.000 0.000 0.324 412 C C -0.494 174.566 174.990 0.117 0.000 1.234 412 C CA -1.006 58.059 59.018 0.080 0.000 1.417 412 C CB 1.329 29.106 27.740 0.061 0.000 2.101 412 C HN 0.517 nan 8.230 nan 0.000 0.466 413 V N 3.003 123.017 119.914 0.167 0.000 2.483 413 V HA 0.721 4.841 4.120 0.000 0.000 0.297 413 V C 0.308 176.499 176.094 0.162 0.000 1.027 413 V CA -0.377 62.035 62.300 0.187 0.000 0.855 413 V CB 1.603 33.583 31.823 0.262 0.000 0.995 413 V HN 1.023 nan 8.190 nan 0.000 0.424 414 A N 3.462 126.346 122.820 0.106 0.000 2.366 414 A HA 0.645 4.965 4.320 0.000 0.000 0.272 414 A C 0.289 177.946 177.584 0.122 0.000 1.135 414 A CA -0.147 51.896 52.037 0.010 0.000 0.804 414 A CB 0.349 19.167 19.000 -0.303 0.000 1.064 414 A HN 0.954 nan 8.150 nan 0.000 0.499 415 C N 1.024 120.318 119.300 -0.010 0.000 3.389 415 C HA 0.924 5.384 4.460 0.000 0.000 0.133 415 C C 1.737 176.658 174.990 -0.114 0.000 2.714 415 C CA 0.436 59.434 59.018 -0.034 0.000 1.946 415 C CB -0.561 27.136 27.740 -0.073 0.000 3.241 415 C HN 1.839 nan 8.230 nan 0.000 0.403 416 G N 1.126 109.775 108.800 -0.251 0.000 2.578 416 G HA2 -0.298 3.663 3.960 0.000 0.000 0.275 416 G HA3 -0.298 3.663 3.960 0.000 0.000 0.275 416 G C 0.963 175.805 174.900 -0.095 0.000 1.271 416 G CA 1.205 46.171 45.100 -0.223 0.000 0.941 416 G HN 1.566 nan 8.290 nan 0.000 0.564 417 S N -1.315 114.344 115.700 -0.068 0.000 2.440 417 S HA -0.164 4.306 4.470 0.000 0.000 0.238 417 S C 1.910 176.506 174.600 -0.006 0.000 1.010 417 S CA 2.150 60.327 58.200 -0.039 0.000 0.972 417 S CB -0.355 62.831 63.200 -0.023 0.000 0.774 417 S HN 1.119 nan 8.310 nan 0.000 0.501 418 Y N 2.834 123.075 120.300 -0.098 0.000 2.089 418 Y HA -0.073 4.477 4.550 0.000 0.000 0.282 418 Y C 2.741 178.599 175.900 -0.070 0.000 1.139 418 Y CA 1.930 59.986 58.100 -0.074 0.000 1.123 418 Y CB -0.541 37.877 38.460 -0.070 0.000 0.980 418 Y HN 0.191 nan 8.280 nan 0.000 0.493 419 R N 0.537 121.048 120.500 0.019 0.000 2.241 419 R HA -0.070 4.270 4.340 0.000 0.000 0.224 419 R C 1.565 177.778 176.300 -0.145 0.000 1.101 419 R CA 0.931 56.980 56.100 -0.085 0.000 0.995 419 R CB -0.131 30.178 30.300 0.016 0.000 0.870 419 R HN 0.316 nan 8.270 nan 0.000 0.463 420 R N -0.303 120.116 120.500 -0.134 0.000 2.325 420 R HA 0.079 4.419 4.340 0.000 0.000 0.214 420 R C 0.580 176.781 176.300 -0.165 0.000 0.961 420 R CA 0.606 56.614 56.100 -0.154 0.000 1.086 420 R CB 0.386 30.602 30.300 -0.141 0.000 1.037 420 R HN 0.441 nan 8.270 nan 0.000 0.493 421 G N 2.113 110.790 108.800 -0.205 0.000 2.225 421 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 421 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 421 G C -0.050 174.759 174.900 -0.152 0.000 1.024 421 G CA 0.210 45.185 45.100 -0.208 0.000 0.784 421 G HN 0.122 nan 8.290 nan 0.000 0.507 422 K N -0.276 120.051 120.400 -0.121 0.000 2.202 422 K HA 0.635 4.955 4.320 0.000 0.000 0.264 422 K C 1.562 178.132 176.600 -0.051 0.000 1.010 422 K CA 0.137 56.383 56.287 -0.069 0.000 0.940 422 K CB 0.894 33.372 32.500 -0.037 0.000 0.983 422 K HN 0.360 nan 8.250 nan 0.000 0.475 423 A N 1.602 124.405 122.820 -0.029 0.000 1.929 423 A HA -0.066 4.254 4.320 0.000 0.000 0.216 423 A C 1.008 178.602 177.584 0.017 0.000 1.176 423 A CA 1.697 53.727 52.037 -0.011 0.000 0.628 423 A CB -0.359 18.636 19.000 -0.008 0.000 0.816 423 A HN 0.793 nan 8.150 nan 0.000 0.444 424 T N -4.660 109.905 114.554 0.019 0.000 2.940 424 T HA 0.579 4.930 4.350 0.000 0.000 0.288 424 T C -0.735 173.987 174.700 0.036 0.000 1.045 424 T CA -0.840 61.279 62.100 0.032 0.000 1.018 424 T CB 1.602 70.485 68.868 0.025 0.000 1.151 424 T HN 0.315 nan 8.240 nan 0.000 0.529 425 C N 0.957 120.278 119.300 0.035 0.000 2.599 425 C HA 0.657 5.117 4.460 0.000 0.000 0.354 425 C C 1.780 176.769 174.990 -0.002 0.000 1.092 425 C CA -0.614 58.417 59.018 0.022 0.000 1.280 425 C CB 0.729 28.494 27.740 0.042 0.000 1.829 425 C HN 1.212 nan 8.230 nan 0.000 0.454 426 G N 1.708 110.500 108.800 -0.013 0.000 2.462 426 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 426 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 426 G C 0.273 175.134 174.900 -0.065 0.000 1.121 426 G CA 1.488 46.572 45.100 -0.027 0.000 0.758 426 G HN 0.911 nan 8.290 nan 0.000 0.559 427 D N -2.208 118.147 120.400 -0.074 0.000 2.665 427 D HA 0.334 4.974 4.640 0.000 0.000 0.287 427 D C -1.595 174.643 176.300 -0.104 0.000 1.266 427 D CA -0.626 53.309 54.000 -0.110 0.000 0.830 427 D CB 1.625 42.342 40.800 -0.138 0.000 1.356 427 D HN -0.095 nan 8.370 nan 0.000 0.437 428 V N 0.535 120.381 119.914 -0.115 0.000 2.448 428 V HA 0.353 4.473 4.120 0.000 0.000 0.295 428 V C -0.915 175.096 176.094 -0.139 0.000 1.025 428 V CA -0.706 61.515 62.300 -0.132 0.000 0.859 428 V CB 1.560 33.316 31.823 -0.111 0.000 0.988 428 V HN 0.465 nan 8.190 nan 0.000 0.431 429 D N 4.176 124.427 120.400 -0.248 0.000 2.440 429 D HA 0.433 5.073 4.640 0.000 0.000 0.239 429 D C -0.743 175.452 176.300 -0.174 0.000 1.084 429 D CA -0.164 53.600 54.000 -0.393 0.000 0.843 429 D CB 2.619 42.684 40.800 -1.225 0.000 1.097 429 D HN 0.258 nan 8.370 nan 0.000 0.531 430 V N 3.016 123.029 119.914 0.164 0.000 2.435 430 V HA 0.372 4.492 4.120 0.000 0.000 0.290 430 V C 0.188 176.514 176.094 0.385 0.000 1.030 430 V CA -0.867 61.566 62.300 0.221 0.000 0.881 430 V CB 2.221 34.136 31.823 0.154 0.000 0.983 430 V HN 0.412 nan 8.190 nan 0.000 0.445 431 L N 6.187 127.611 121.223 0.335 0.000 2.322 431 L HA 0.694 5.034 4.340 0.000 0.000 0.281 431 L C -1.037 175.938 176.870 0.176 0.000 1.014 431 L CA -0.396 54.615 54.840 0.284 0.000 0.815 431 L CB 1.323 43.608 42.059 0.376 0.000 1.247 431 L HN 0.568 nan 8.230 nan 0.000 0.421 432 I N 4.516 125.136 120.570 0.083 0.000 2.436 432 I HA 0.483 4.653 4.170 0.000 0.000 0.289 432 I C -0.198 175.916 176.117 -0.005 0.000 1.010 432 I CA -0.200 61.123 61.300 0.037 0.000 1.098 432 I CB 2.165 40.172 38.000 0.012 0.000 1.266 432 I HN 0.605 nan 8.210 nan 0.000 0.434 433 T N 3.490 118.019 114.554 -0.041 0.000 2.681 433 T HA 0.454 4.804 4.350 0.000 0.000 0.296 433 T C -1.854 172.842 174.700 -0.007 0.000 1.157 433 T CA -0.441 61.610 62.100 -0.082 0.000 1.025 433 T CB 1.678 70.397 68.868 -0.248 0.000 1.441 433 T HN 0.598 nan 8.240 nan 0.000 0.504 434 H N 0.740 119.770 119.070 -0.067 0.000 3.017 434 H HA 0.348 4.904 4.556 0.000 0.000 0.340 434 H C -2.425 172.717 175.328 -0.310 0.000 1.014 434 H CA -1.588 54.398 56.048 -0.104 0.000 1.341 434 H CB 2.464 32.224 29.762 -0.003 0.000 1.739 434 H HN 0.292 nan 8.280 nan 0.000 0.506 435 P HA -0.211 nan 4.420 nan 0.000 0.218 435 P C 0.855 177.812 177.300 -0.571 0.000 1.150 435 P CA 2.059 64.435 63.100 -1.207 0.000 0.841 435 P CB 0.310 31.592 31.700 -0.696 0.000 0.784 436 D N -1.917 118.476 120.400 -0.012 0.000 2.264 436 D HA -0.008 4.632 4.640 0.000 0.000 0.208 436 D C 1.381 177.670 176.300 -0.018 0.000 0.966 436 D CA 1.124 55.095 54.000 -0.047 0.000 0.864 436 D CB -1.252 39.490 40.800 -0.096 0.000 0.933 436 D HN 0.220 nan 8.370 nan 0.000 0.499 437 G N -1.042 107.784 108.800 0.043 0.000 2.160 437 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 437 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 437 G C 0.928 175.953 174.900 0.207 0.000 1.022 437 G CA 0.970 46.157 45.100 0.146 0.000 0.741 437 G HN 0.844 nan 8.290 nan 0.000 0.508 438 R N -1.711 118.889 120.500 0.167 0.000 3.071 438 R HA 0.537 4.877 4.340 0.000 0.000 0.138 438 R C 2.163 178.387 176.300 -0.127 0.000 0.826 438 R CA 1.536 57.653 56.100 0.029 0.000 1.659 438 R CB -0.734 29.538 30.300 -0.046 0.000 1.678 438 R HN 0.736 nan 8.270 nan 0.000 0.514 439 S N 1.551 117.127 115.700 -0.206 0.000 2.584 439 S HA -0.116 4.355 4.470 0.000 0.000 0.240 439 S C 1.573 176.126 174.600 -0.078 0.000 0.975 439 S CA 0.979 59.013 58.200 -0.277 0.000 0.949 439 S CB -0.545 62.220 63.200 -0.724 0.000 0.761 439 S HN 0.833 nan 8.310 nan 0.000 0.536 440 H N 0.596 119.643 119.070 -0.039 0.000 2.525 440 H HA 0.226 4.783 4.556 0.000 0.000 0.275 440 H C 0.530 175.851 175.328 -0.011 0.000 0.984 440 H CA -0.070 55.984 56.048 0.010 0.000 1.264 440 H CB -0.204 29.573 29.762 0.025 0.000 1.432 440 H HN 0.248 nan 8.280 nan 0.000 0.549 441 R N 0.614 120.767 120.500 -0.577 0.000 2.594 441 R HA 0.214 4.554 4.340 0.000 0.000 0.272 441 R C 1.107 177.311 176.300 -0.159 0.000 1.074 441 R CA 0.609 56.488 56.100 -0.368 0.000 1.105 441 R CB 0.342 30.396 30.300 -0.409 0.000 1.008 441 R HN 0.494 nan 8.270 nan 0.000 0.472 442 G N 2.295 111.044 108.800 -0.083 0.000 2.270 442 G HA2 -0.349 3.611 3.960 0.000 0.000 0.268 442 G HA3 -0.349 3.611 3.960 0.000 0.000 0.268 442 G C 0.803 175.647 174.900 -0.093 0.000 0.982 442 G CA 0.938 46.001 45.100 -0.062 0.000 0.628 442 G HN 0.784 nan 8.290 nan 0.000 0.544 443 I N -2.686 117.824 120.570 -0.101 0.000 2.876 443 I HA 0.276 4.446 4.170 0.000 0.000 0.264 443 I C 2.162 178.184 176.117 -0.158 0.000 1.204 443 I CA 0.812 61.977 61.300 -0.226 0.000 1.485 443 I CB -0.422 37.496 38.000 -0.136 0.000 1.103 443 I HN 0.232 nan 8.210 nan 0.000 0.446 444 F N 1.925 121.772 119.950 -0.171 0.000 2.025 444 F HA -0.332 4.195 4.527 0.000 0.000 0.297 444 F C 2.943 178.651 175.800 -0.154 0.000 1.132 444 F CA 1.710 59.640 58.000 -0.117 0.000 1.191 444 F CB -0.062 38.915 39.000 -0.037 0.000 0.963 444 F HN 0.228 nan 8.300 nan 0.000 0.481 445 S N 0.234 115.879 115.700 -0.093 0.000 2.368 445 S HA -0.293 4.177 4.470 0.000 0.000 0.226 445 S C 1.961 176.437 174.600 -0.207 0.000 1.044 445 S CA 1.942 60.015 58.200 -0.211 0.000 1.062 445 S CB -0.391 62.732 63.200 -0.128 0.000 0.931 445 S HN 0.409 nan 8.310 nan 0.000 0.440 446 R N 0.086 120.429 120.500 -0.261 0.000 2.066 446 R HA -0.013 4.327 4.340 0.000 0.000 0.232 446 R C 2.431 178.604 176.300 -0.212 0.000 1.131 446 R CA 1.434 57.364 56.100 -0.284 0.000 0.955 446 R CB -0.782 29.189 30.300 -0.549 0.000 0.851 446 R HN 0.448 nan 8.270 nan 0.000 0.432 447 L N 1.559 122.556 121.223 -0.376 0.000 2.034 447 L HA -0.226 4.114 4.340 0.000 0.000 0.217 447 L C 1.883 178.788 176.870 0.059 0.000 1.077 447 L CA 1.799 56.650 54.840 0.018 0.000 0.769 447 L CB -0.537 41.552 42.059 0.050 0.000 0.890 447 L HN 0.170 nan 8.230 nan 0.000 0.435 448 L N -0.701 120.474 121.223 -0.080 0.000 2.017 448 L HA -0.215 4.125 4.340 0.000 0.000 0.208 448 L C 2.352 179.178 176.870 -0.073 0.000 1.073 448 L CA 1.457 56.195 54.840 -0.169 0.000 0.745 448 L CB -0.953 40.878 42.059 -0.380 0.000 0.894 448 L HN 0.295 nan 8.230 nan 0.000 0.432 449 D N -0.675 119.699 120.400 -0.043 0.000 2.133 449 D HA -0.208 4.432 4.640 0.000 0.000 0.195 449 D C 2.347 178.683 176.300 0.061 0.000 0.997 449 D CA 1.665 55.670 54.000 0.009 0.000 0.840 449 D CB -0.183 40.630 40.800 0.021 0.000 0.947 449 D HN 0.176 nan 8.370 nan 0.000 0.452 450 S N -0.260 115.511 115.700 0.119 0.000 2.348 450 S HA -0.085 4.385 4.470 0.000 0.000 0.221 450 S C 2.129 176.790 174.600 0.101 0.000 1.033 450 S CA 0.663 58.940 58.200 0.128 0.000 1.010 450 S CB -0.335 62.988 63.200 0.206 0.000 0.891 450 S HN 0.182 nan 8.310 nan 0.000 0.442 451 L N 0.966 122.258 121.223 0.117 0.000 2.131 451 L HA -0.062 4.278 4.340 0.000 0.000 0.210 451 L C 2.878 179.853 176.870 0.176 0.000 1.092 451 L CA 1.529 56.476 54.840 0.177 0.000 0.759 451 L CB -0.459 41.741 42.059 0.235 0.000 0.903 451 L HN 0.331 nan 8.230 nan 0.000 0.435 452 R N 0.003 120.557 120.500 0.090 0.000 2.057 452 R HA -0.155 4.185 4.340 0.000 0.000 0.229 452 R C 2.374 178.717 176.300 0.072 0.000 1.136 452 R CA 1.434 57.573 56.100 0.066 0.000 0.952 452 R CB -0.101 30.214 30.300 0.025 0.000 0.848 452 R HN 0.379 nan 8.270 nan 0.000 0.430 453 Q N 0.170 120.007 119.800 0.062 0.000 2.096 453 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 453 Q C 1.819 177.855 176.000 0.059 0.000 0.982 453 Q CA 1.807 57.642 55.803 0.053 0.000 0.850 453 Q CB -0.146 28.619 28.738 0.045 0.000 0.901 453 Q HN 0.477 nan 8.270 nan 0.000 0.422 454 E N -0.026 120.217 120.200 0.071 0.000 2.510 454 E HA -0.134 4.216 4.350 0.000 0.000 0.202 454 E C 0.740 177.398 176.600 0.096 0.000 1.072 454 E CA 0.585 57.027 56.400 0.070 0.000 0.883 454 E CB -0.178 29.557 29.700 0.059 0.000 0.818 454 E HN 0.474 nan 8.360 nan 0.000 0.548 455 G N 0.140 109.005 108.800 0.109 0.000 2.159 455 G HA2 -0.342 3.618 3.960 0.000 0.000 0.256 455 G HA3 -0.342 3.618 3.960 0.000 0.000 0.256 455 G C 0.340 175.333 174.900 0.155 0.000 0.977 455 G CA 0.308 45.472 45.100 0.108 0.000 0.652 455 G HN 0.427 nan 8.290 nan 0.000 0.531 456 F N 0.875 120.836 119.950 0.017 0.000 2.074 456 F HA 0.368 4.895 4.527 0.000 0.000 0.293 456 F C 1.527 177.347 175.800 0.033 0.000 1.116 456 F CA 0.887 58.896 58.000 0.014 0.000 1.212 456 F CB -0.230 38.776 39.000 0.010 0.000 0.998 456 F HN 0.124 nan 8.300 nan 0.000 0.471 457 L N 1.304 122.499 121.223 -0.048 0.000 2.367 457 L HA 0.163 4.503 4.340 0.000 0.000 0.275 457 L C 1.425 178.288 176.870 -0.012 0.000 1.129 457 L CA 0.382 55.153 54.840 -0.115 0.000 0.839 457 L CB 1.050 43.106 42.059 -0.005 0.000 1.133 457 L HN 0.287 nan 8.230 nan 0.000 0.453 458 T N -2.272 112.284 114.554 0.003 0.000 3.038 458 T HA 0.172 4.523 4.350 0.000 0.000 0.244 458 T C 0.229 174.978 174.700 0.080 0.000 1.016 458 T CA -0.023 62.122 62.100 0.076 0.000 1.098 458 T CB 0.297 69.266 68.868 0.169 0.000 0.954 458 T HN 0.542 nan 8.240 nan 0.000 0.469 459 D N 1.104 121.547 120.400 0.073 0.000 2.857 459 D HA 0.530 5.170 4.640 0.000 0.000 0.227 459 D C -1.766 174.568 176.300 0.057 0.000 1.192 459 D CA -0.641 53.399 54.000 0.067 0.000 0.857 459 D CB 1.722 42.569 40.800 0.080 0.000 1.645 459 D HN 0.087 nan 8.370 nan 0.000 0.482 460 D N 1.470 121.901 120.400 0.052 0.000 2.217 460 D HA 0.314 4.954 4.640 0.000 0.000 0.243 460 D C 0.522 176.765 176.300 -0.094 0.000 1.054 460 D CA -0.428 53.584 54.000 0.021 0.000 0.838 460 D CB 2.278 43.159 40.800 0.135 0.000 1.162 460 D HN 0.264 nan 8.370 nan 0.000 0.472 461 L N 0.620 121.686 121.223 -0.262 0.000 2.467 461 L HA 0.230 4.570 4.340 0.000 0.000 0.213 461 L C 0.091 176.886 176.870 -0.125 0.000 1.053 461 L CA 0.411 55.099 54.840 -0.254 0.000 0.847 461 L CB 0.631 42.291 42.059 -0.665 0.000 1.075 461 L HN 0.124 nan 8.230 nan 0.000 0.479 462 V N -0.279 119.507 119.914 -0.214 0.000 2.777 462 V HA 0.260 4.380 4.120 0.000 0.000 0.306 462 V C -1.115 174.918 176.094 -0.102 0.000 1.112 462 V CA -0.751 61.504 62.300 -0.076 0.000 0.917 462 V CB 2.100 33.935 31.823 0.020 0.000 1.018 462 V HN -0.117 nan 8.190 nan 0.000 0.426 463 K N 2.383 122.799 120.400 0.025 0.000 2.621 463 K HA 0.738 5.059 4.320 0.000 0.000 0.233 463 K C 0.211 176.861 176.600 0.083 0.000 0.972 463 K CA -0.153 56.188 56.287 0.090 0.000 0.988 463 K CB 1.777 34.322 32.500 0.075 0.000 1.187 463 K HN 1.155 nan 8.250 nan 0.000 0.471 471 T N -0.927 113.826 114.554 0.331 0.000 3.252 471 T HA 0.499 4.849 4.350 0.000 0.000 0.286 471 T C 0.130 174.913 174.700 0.139 0.000 1.013 471 T CA -0.239 61.965 62.100 0.172 0.000 0.914 471 T CB 0.523 69.434 68.868 0.072 0.000 1.131 471 T HN -0.074 nan 8.240 nan 0.000 0.529 472 K N 0.451 121.116 120.400 0.441 0.000 2.565 472 K HA 0.472 4.792 4.320 0.000 0.000 0.251 472 K C -2.416 174.486 176.600 0.503 0.000 0.956 472 K CA -0.871 55.619 56.287 0.339 0.000 0.809 472 K CB 2.183 34.787 32.500 0.173 0.000 1.267 472 K HN 0.230 nan 8.250 nan 0.000 0.438 473 Y N 5.472 126.013 120.300 0.401 0.000 2.361 473 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 473 Y C -1.774 174.230 175.900 0.172 0.000 0.965 473 Y CA -0.803 57.468 58.100 0.284 0.000 1.091 473 Y CB 1.141 39.819 38.460 0.362 0.000 1.182 473 Y HN 0.418 nan 8.280 nan 0.000 0.450 474 L N 7.197 128.036 121.223 -0.640 0.000 2.343 474 L HA 0.881 5.221 4.340 0.000 0.000 0.278 474 L C 0.093 176.422 176.870 -0.902 0.000 0.996 474 L CA -0.622 53.902 54.840 -0.526 0.000 0.831 474 L CB 1.371 43.291 42.059 -0.232 0.000 1.232 474 L HN 0.869 nan 8.230 nan 0.000 0.413 475 G N 2.203 110.581 108.800 -0.703 0.000 2.782 475 G HA2 0.711 4.671 3.960 0.000 0.000 0.304 475 G HA3 0.711 4.671 3.960 0.000 0.000 0.304 475 G C -1.516 173.249 174.900 -0.225 0.000 1.315 475 G CA -0.471 44.355 45.100 -0.456 0.000 0.791 475 G HN 0.188 nan 8.290 nan 0.000 0.519 476 V N -0.281 119.579 119.914 -0.090 0.000 2.628 476 V HA 0.685 4.805 4.120 0.000 0.000 0.306 476 V C 0.251 176.278 176.094 -0.112 0.000 1.045 476 V CA -0.563 61.696 62.300 -0.069 0.000 0.905 476 V CB 0.770 32.595 31.823 0.004 0.000 0.997 476 V HN 1.376 nan 8.190 nan 0.000 0.436 477 C N 3.729 122.906 119.300 -0.205 0.000 3.291 477 C HA 0.977 5.437 4.460 0.000 0.000 0.316 477 C C -0.803 173.980 174.990 -0.346 0.000 1.391 477 C CA -0.816 57.929 59.018 -0.456 0.000 1.394 477 C CB 2.063 29.202 27.740 -1.002 0.000 1.744 477 C HN 1.121 nan 8.230 nan 0.000 0.461 478 R N 0.995 121.263 120.500 -0.387 0.000 2.707 478 R HA 0.751 5.091 4.340 0.000 0.000 0.272 478 R C -1.824 174.470 176.300 -0.009 0.000 1.011 478 R CA -0.735 55.225 56.100 -0.232 0.000 0.893 478 R CB 1.525 31.599 30.300 -0.377 0.000 1.233 478 R HN 0.924 nan 8.270 nan 0.000 0.464 479 L N 3.251 124.500 121.223 0.043 0.000 2.357 479 L HA 0.504 4.844 4.340 0.000 0.000 0.273 479 L C -1.994 174.918 176.870 0.069 0.000 1.080 479 L CA -2.223 52.699 54.840 0.137 0.000 0.803 479 L CB 1.652 43.770 42.059 0.097 0.000 1.174 479 L HN 0.521 nan 8.230 nan 0.000 0.443 480 P HA 0.235 nan 4.420 nan 0.000 0.266 480 P C -0.120 177.192 177.300 0.021 0.000 1.195 480 P CA 0.332 63.457 63.100 0.042 0.000 0.768 480 P CB 0.700 32.419 31.700 0.033 0.000 0.838 481 G N 2.609 111.417 108.800 0.012 0.000 2.497 481 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 481 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 481 G C -3.082 171.819 174.900 0.002 0.000 1.288 481 G CA -0.970 44.135 45.100 0.007 0.000 0.899 481 G HN 0.507 nan 8.290 nan 0.000 0.608 482 P HA 0.440 nan 4.420 nan 0.000 0.274 482 P C 1.180 178.481 177.300 0.003 0.000 1.246 482 P CA 1.293 64.395 63.100 0.004 0.000 0.795 482 P CB 0.612 32.317 31.700 0.007 0.000 1.006 483 G N 0.488 109.291 108.800 0.006 0.000 2.244 483 G HA2 -0.243 3.717 3.960 0.000 0.000 0.274 483 G HA3 -0.243 3.717 3.960 0.000 0.000 0.274 483 G C 0.334 175.235 174.900 0.001 0.000 1.002 483 G CA 0.062 45.167 45.100 0.008 0.000 0.740 483 G HN 0.577 nan 8.290 nan 0.000 0.516 484 R N 0.046 120.536 120.500 -0.016 0.000 2.410 484 R HA 0.494 4.834 4.340 0.000 0.000 0.288 484 R C 0.877 177.135 176.300 -0.070 0.000 1.051 484 R CA -0.259 55.818 56.100 -0.039 0.000 1.021 484 R CB 0.675 30.942 30.300 -0.054 0.000 1.032 484 R HN 0.473 nan 8.270 nan 0.000 0.481 485 R N 1.110 121.577 120.500 -0.054 0.000 2.720 485 R HA 0.327 4.667 4.340 0.000 0.000 0.272 485 R C -0.480 175.759 176.300 -0.102 0.000 0.991 485 R CA -0.947 55.135 56.100 -0.029 0.000 1.010 485 R CB 0.923 31.252 30.300 0.047 0.000 1.141 485 R HN 0.510 nan 8.270 nan 0.000 0.494 486 H N 1.526 120.572 119.070 -0.040 0.000 2.819 486 H HA 0.159 4.715 4.556 0.000 0.000 0.303 486 H C -0.162 175.156 175.328 -0.016 0.000 1.058 486 H CA 0.076 56.043 56.048 -0.135 0.000 1.471 486 H CB 0.498 29.974 29.762 -0.476 0.000 1.480 486 H HN -0.002 nan 8.280 nan 0.000 0.517 487 R N 2.382 122.904 120.500 0.037 0.000 2.460 487 R HA 0.339 4.679 4.340 0.000 0.000 0.303 487 R C -0.067 176.184 176.300 -0.080 0.000 0.968 487 R CA -1.307 54.800 56.100 0.011 0.000 0.889 487 R CB 1.310 31.591 30.300 -0.032 0.000 1.123 487 R HN 0.508 nan 8.270 nan 0.000 0.455 488 R N 1.969 122.327 120.500 -0.237 0.000 2.351 488 R HA 0.169 4.509 4.340 0.000 0.000 0.318 488 R C -0.786 175.366 176.300 -0.246 0.000 1.055 488 R CA -0.154 55.677 56.100 -0.448 0.000 0.968 488 R CB -0.222 29.637 30.300 -0.736 0.000 0.974 488 R HN 0.490 nan 8.270 nan 0.000 0.439 489 L N 3.484 124.591 121.223 -0.193 0.000 2.362 489 L HA 0.601 4.941 4.340 0.000 0.000 0.271 489 L C -1.400 175.468 176.870 -0.002 0.000 1.002 489 L CA -0.294 54.507 54.840 -0.066 0.000 0.818 489 L CB 2.251 44.304 42.059 -0.010 0.000 1.298 489 L HN 0.656 nan 8.230 nan 0.000 0.420 490 D N 5.380 125.835 120.400 0.092 0.000 2.646 490 D HA 0.555 5.195 4.640 0.000 0.000 0.245 490 D C -0.918 175.595 176.300 0.355 0.000 1.099 490 D CA 0.099 54.230 54.000 0.218 0.000 0.849 490 D CB 2.543 43.507 40.800 0.273 0.000 1.448 490 D HN 0.462 nan 8.370 nan 0.000 0.489 491 I N 2.305 123.130 120.570 0.426 0.000 2.499 491 I HA 0.398 4.569 4.170 0.000 0.000 0.288 491 I C -0.632 175.630 176.117 0.240 0.000 1.048 491 I CA -1.087 60.438 61.300 0.376 0.000 1.062 491 I CB 1.851 40.100 38.000 0.416 0.000 1.238 491 I HN 0.234 nan 8.210 nan 0.000 0.426 492 I N 4.566 125.175 120.570 0.065 0.000 2.545 492 I HA 0.693 4.863 4.170 0.000 0.000 0.292 492 I C -0.886 175.098 176.117 -0.222 0.000 1.040 492 I CA -0.809 60.396 61.300 -0.157 0.000 1.068 492 I CB 1.918 39.695 38.000 -0.372 0.000 1.251 492 I HN 0.124 nan 8.210 nan 0.000 0.424 493 V N 6.050 125.748 119.914 -0.361 0.000 2.459 493 V HA 0.828 4.948 4.120 0.000 0.000 0.295 493 V C -0.041 175.982 176.094 -0.119 0.000 1.029 493 V CA -0.535 61.596 62.300 -0.281 0.000 0.874 493 V CB 1.590 33.124 31.823 -0.481 0.000 0.985 493 V HN 0.803 nan 8.190 nan 0.000 0.438 494 V N 2.918 122.784 119.914 -0.080 0.000 3.049 494 V HA 0.770 4.890 4.120 0.000 0.000 0.309 494 V C -2.873 173.024 176.094 -0.328 0.000 1.148 494 V CA -2.472 59.776 62.300 -0.087 0.000 0.990 494 V CB 2.484 34.300 31.823 -0.011 0.000 1.039 494 V HN 0.660 nan 8.190 nan 0.000 0.430 495 P HA 0.139 nan 4.420 nan 0.000 0.275 495 P C 0.013 177.197 177.300 -0.193 0.000 1.227 495 P CA 0.091 62.811 63.100 -0.633 0.000 0.781 495 P CB 0.839 32.433 31.700 -0.177 0.000 0.906 496 Y N 3.148 123.291 120.300 -0.261 0.000 2.283 496 Y HA -0.279 4.271 4.550 0.000 0.000 0.285 496 Y C 2.437 178.351 175.900 0.023 0.000 1.176 496 Y CA 2.672 60.702 58.100 -0.117 0.000 1.229 496 Y CB -0.644 37.767 38.460 -0.082 0.000 0.975 496 Y HN 0.403 nan 8.280 nan 0.000 0.537 497 S N -1.140 114.603 115.700 0.072 0.000 2.515 497 S HA -0.090 4.380 4.470 0.000 0.000 0.231 497 S C 1.245 175.860 174.600 0.025 0.000 0.987 497 S CA 1.083 59.310 58.200 0.045 0.000 0.936 497 S CB -0.239 63.002 63.200 0.068 0.000 0.766 497 S HN 0.641 nan 8.310 nan 0.000 0.528 498 E N -0.210 120.011 120.200 0.035 0.000 2.501 498 E HA 0.215 4.565 4.350 0.000 0.000 0.201 498 E C 0.742 177.395 176.600 0.088 0.000 1.016 498 E CA -0.391 56.046 56.400 0.061 0.000 0.920 498 E CB -0.111 29.648 29.700 0.098 0.000 1.023 498 E HN 0.442 nan 8.360 nan 0.000 0.474 499 F N 2.802 122.660 119.950 -0.153 0.000 2.091 499 F HA -0.286 4.241 4.527 0.000 0.000 0.299 499 F C 2.215 177.964 175.800 -0.086 0.000 1.103 499 F CA 1.654 59.554 58.000 -0.168 0.000 1.228 499 F CB -0.564 38.200 39.000 -0.392 0.000 0.984 499 F HN 0.032 nan 8.300 nan 0.000 0.477 500 A N -0.495 122.241 122.820 -0.141 0.000 1.845 500 A HA -0.241 4.079 4.320 0.000 0.000 0.215 500 A C 2.497 180.030 177.584 -0.086 0.000 1.195 500 A CA 1.999 53.921 52.037 -0.192 0.000 0.616 500 A CB -1.628 17.321 19.000 -0.084 0.000 0.832 500 A HN 0.541 nan 8.150 nan 0.000 0.443 501 C N -0.921 118.366 119.300 -0.023 0.000 2.413 501 C HA 0.013 4.473 4.460 0.000 0.000 0.276 501 C C 3.336 178.356 174.990 0.050 0.000 1.248 501 C CA 0.842 59.866 59.018 0.011 0.000 1.742 501 C CB -1.511 26.228 27.740 -0.001 0.000 2.017 501 C HN 0.698 nan 8.230 nan 0.000 0.481 502 A N -0.001 122.843 122.820 0.041 0.000 1.902 502 A HA -0.138 4.182 4.320 0.000 0.000 0.217 502 A C 2.043 179.722 177.584 0.157 0.000 1.181 502 A CA 1.703 53.791 52.037 0.085 0.000 0.623 502 A CB -0.670 18.379 19.000 0.081 0.000 0.818 502 A HN 0.473 nan 8.150 nan 0.000 0.443 503 L N -0.707 120.542 121.223 0.043 0.000 1.976 503 L HA -0.133 4.207 4.340 0.000 0.000 0.209 503 L C 2.308 179.232 176.870 0.090 0.000 1.071 503 L CA 2.191 57.036 54.840 0.010 0.000 0.746 503 L CB -0.841 41.035 42.059 -0.304 0.000 0.890 503 L HN 0.372 nan 8.230 nan 0.000 0.432 504 L N -1.198 120.076 121.223 0.084 0.000 2.013 504 L HA -0.291 4.049 4.340 0.000 0.000 0.212 504 L C 2.430 179.426 176.870 0.209 0.000 1.073 504 L CA 2.279 57.214 54.840 0.157 0.000 0.753 504 L CB -1.193 40.958 42.059 0.152 0.000 0.890 504 L HN 0.546 nan 8.230 nan 0.000 0.432 505 Y N -1.155 119.208 120.300 0.105 0.000 2.114 505 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 505 Y C 2.249 178.284 175.900 0.225 0.000 1.143 505 Y CA 1.850 60.023 58.100 0.123 0.000 1.135 505 Y CB -0.785 37.696 38.460 0.034 0.000 0.980 505 Y HN 0.208 nan 8.280 nan 0.000 0.499 506 F N 0.693 120.487 119.950 -0.260 0.000 2.546 506 F HA -0.062 4.465 4.527 0.000 0.000 0.298 506 F C 2.101 177.790 175.800 -0.185 0.000 1.120 506 F CA 1.488 59.292 58.000 -0.327 0.000 1.456 506 F CB -0.761 38.205 39.000 -0.057 0.000 1.088 506 F HN 0.088 nan 8.300 nan 0.000 0.572 507 T N -0.683 113.875 114.554 0.007 0.000 3.044 507 T HA 0.270 4.620 4.350 0.000 0.000 0.255 507 T C 1.373 176.034 174.700 -0.065 0.000 1.073 507 T CA 0.683 62.753 62.100 -0.049 0.000 1.125 507 T CB -0.616 68.242 68.868 -0.017 0.000 0.908 507 T HN 0.456 nan 8.240 nan 0.000 0.480 508 G N 1.941 110.736 108.800 -0.008 0.000 2.574 508 G HA2 -0.305 3.655 3.960 0.000 0.000 0.282 508 G HA3 -0.305 3.655 3.960 0.000 0.000 0.282 508 G C 0.462 175.403 174.900 0.069 0.000 1.257 508 G CA 0.165 45.310 45.100 0.074 0.000 0.956 508 G HN 0.991 nan 8.290 nan 0.000 0.560 509 S N 0.044 115.809 115.700 0.109 0.000 2.606 509 S HA 0.565 5.035 4.470 0.000 0.000 0.257 509 S C 1.951 176.662 174.600 0.186 0.000 1.327 509 S CA 0.862 59.144 58.200 0.136 0.000 0.984 509 S CB 1.058 64.372 63.200 0.190 0.000 0.941 509 S HN 2.304 nan 8.310 nan 0.000 0.576 510 A N 0.533 123.392 122.820 0.066 0.000 1.908 510 A HA -0.121 4.200 4.320 0.000 0.000 0.218 510 A C 2.186 179.811 177.584 0.068 0.000 1.181 510 A CA 1.651 53.699 52.037 0.018 0.000 0.627 510 A CB -1.480 17.463 19.000 -0.095 0.000 0.818 510 A HN 0.953 nan 8.150 nan 0.000 0.445 511 H N -1.814 117.362 119.070 0.178 0.000 2.321 511 H HA -0.138 4.418 4.556 0.000 0.000 0.300 511 H C 1.968 177.426 175.328 0.217 0.000 1.087 511 H CA 1.710 57.871 56.048 0.188 0.000 1.319 511 H CB -0.771 29.136 29.762 0.241 0.000 1.379 511 H HN 0.624 nan 8.280 nan 0.000 0.501 512 F N 2.413 122.530 119.950 0.278 0.000 2.120 512 F HA -0.260 4.267 4.527 0.000 0.000 0.300 512 F C 2.030 177.906 175.800 0.127 0.000 1.095 512 F CA 1.377 59.491 58.000 0.191 0.000 1.249 512 F CB -0.083 38.996 39.000 0.132 0.000 0.995 512 F HN 0.035 nan 8.300 nan 0.000 0.480 513 N N 0.742 119.497 118.700 0.092 0.000 2.120 513 N HA -0.153 4.587 4.740 0.000 0.000 0.188 513 N C 1.847 177.324 175.510 -0.055 0.000 1.024 513 N CA 1.519 54.564 53.050 -0.008 0.000 0.852 513 N CB -0.526 38.059 38.487 0.164 0.000 1.003 513 N HN 0.408 nan 8.380 nan 0.000 0.424 514 R N 0.503 121.018 120.500 0.024 0.000 2.091 514 R HA 0.025 4.365 4.340 0.000 0.000 0.238 514 R C 2.241 178.528 176.300 -0.021 0.000 1.136 514 R CA 1.332 57.453 56.100 0.034 0.000 0.959 514 R CB -0.343 30.016 30.300 0.099 0.000 0.856 514 R HN 0.160 nan 8.270 nan 0.000 0.437 515 S N 0.674 116.340 115.700 -0.058 0.000 2.368 515 S HA -0.088 4.383 4.470 0.000 0.000 0.225 515 S C 2.011 176.505 174.600 -0.177 0.000 1.030 515 S CA 1.098 59.242 58.200 -0.093 0.000 0.999 515 S CB -0.061 63.093 63.200 -0.077 0.000 0.844 515 S HN 0.190 nan 8.310 nan 0.000 0.459 516 M N 1.386 120.785 119.600 -0.334 0.000 2.080 516 M HA -0.057 4.423 4.480 0.000 0.000 0.260 516 M C 2.123 178.312 176.300 -0.185 0.000 1.068 516 M CA 1.526 56.620 55.300 -0.343 0.000 1.109 516 M CB -1.123 31.185 32.600 -0.486 0.000 1.342 516 M HN 0.270 nan 8.290 nan 0.000 0.405 517 R N -0.307 120.113 120.500 -0.132 0.000 2.148 517 R HA -0.009 4.332 4.340 0.000 0.000 0.227 517 R C 2.289 178.556 176.300 -0.056 0.000 1.103 517 R CA 1.131 57.186 56.100 -0.075 0.000 0.983 517 R CB -0.401 29.875 30.300 -0.040 0.000 0.874 517 R HN 0.383 nan 8.270 nan 0.000 0.451 518 A N 1.429 124.215 122.820 -0.055 0.000 1.854 518 A HA -0.137 4.183 4.320 0.000 0.000 0.214 518 A C 2.072 179.630 177.584 -0.043 0.000 1.192 518 A CA 0.867 52.882 52.037 -0.038 0.000 0.611 518 A CB -0.520 18.463 19.000 -0.028 0.000 0.832 518 A HN 0.221 nan 8.150 nan 0.000 0.442 519 L N -0.042 121.146 121.223 -0.058 0.000 2.081 519 L HA -0.144 4.196 4.340 0.000 0.000 0.212 519 L C 2.615 179.456 176.870 -0.047 0.000 1.080 519 L CA 2.218 57.027 54.840 -0.050 0.000 0.754 519 L CB -0.638 41.383 42.059 -0.064 0.000 0.893 519 L HN 0.366 nan 8.230 nan 0.000 0.433 520 A N -0.801 121.983 122.820 -0.060 0.000 1.930 520 A HA -0.241 4.079 4.320 0.000 0.000 0.217 520 A C 2.429 179.993 177.584 -0.034 0.000 1.175 520 A CA 1.826 53.833 52.037 -0.050 0.000 0.627 520 A CB -0.554 18.410 19.000 -0.060 0.000 0.815 520 A HN 0.519 nan 8.150 nan 0.000 0.443 521 K N -0.186 120.195 120.400 -0.032 0.000 1.985 521 K HA -0.179 4.141 4.320 0.000 0.000 0.210 521 K C 2.207 178.795 176.600 -0.021 0.000 1.047 521 K CA 2.238 58.510 56.287 -0.025 0.000 0.932 521 K CB -0.550 31.936 32.500 -0.024 0.000 0.716 521 K HN 0.549 nan 8.250 nan 0.000 0.439 522 T N -0.817 113.724 114.554 -0.021 0.000 2.802 522 T HA -0.156 4.194 4.350 0.000 0.000 0.269 522 T C 1.163 175.855 174.700 -0.013 0.000 1.062 522 T CA 1.411 63.502 62.100 -0.017 0.000 1.133 522 T CB -0.187 68.672 68.868 -0.015 0.000 0.852 522 T HN 0.250 nan 8.240 nan 0.000 0.485 523 K N 0.838 121.229 120.400 -0.014 0.000 2.681 523 K HA 0.431 4.751 4.320 0.000 0.000 0.211 523 K C 1.019 177.613 176.600 -0.010 0.000 1.075 523 K CA 0.070 56.351 56.287 -0.009 0.000 1.141 523 K CB 0.176 32.672 32.500 -0.008 0.000 0.896 523 K HN 0.442 nan 8.250 nan 0.000 0.470 524 G N 1.948 110.741 108.800 -0.011 0.000 2.305 524 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 524 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 524 G C -0.016 174.877 174.900 -0.011 0.000 1.036 524 G CA 0.754 45.847 45.100 -0.010 0.000 0.887 524 G HN 0.292 nan 8.290 nan 0.000 0.505 525 M N -1.042 118.549 119.600 -0.016 0.000 2.704 525 M HA 0.673 5.153 4.480 0.000 0.000 0.284 525 M C -0.181 176.106 176.300 -0.021 0.000 1.275 525 M CA -0.855 54.435 55.300 -0.017 0.000 0.811 525 M CB 2.468 35.056 32.600 -0.019 0.000 1.741 525 M HN 0.224 nan 8.290 nan 0.000 0.458 526 S N 1.190 116.877 115.700 -0.021 0.000 2.594 526 S HA 0.711 5.181 4.470 0.000 0.000 0.296 526 S C -1.951 172.631 174.600 -0.029 0.000 1.124 526 S CA -0.649 57.537 58.200 -0.023 0.000 1.011 526 S CB 1.183 64.374 63.200 -0.015 0.000 1.016 526 S HN 0.541 nan 8.310 nan 0.000 0.485 527 L N 5.105 126.304 121.223 -0.040 0.000 2.313 527 L HA 0.858 5.198 4.340 0.000 0.000 0.283 527 L C -0.248 176.589 176.870 -0.055 0.000 1.013 527 L CA 0.334 55.145 54.840 -0.049 0.000 0.816 527 L CB 1.547 43.565 42.059 -0.070 0.000 1.236 527 L HN 0.844 nan 8.230 nan 0.000 0.419 528 S N 2.586 118.244 115.700 -0.070 0.000 2.685 528 S HA 0.448 4.918 4.470 0.000 0.000 0.282 528 S C 0.408 174.874 174.600 -0.225 0.000 1.159 528 S CA -0.234 57.879 58.200 -0.145 0.000 0.833 528 S CB 1.107 64.244 63.200 -0.105 0.000 1.151 528 S HN 0.664 nan 8.310 nan 0.000 0.485 529 E N 0.332 120.229 120.200 -0.504 0.000 2.409 529 E HA -0.172 4.178 4.350 0.000 0.000 0.198 529 E C 0.653 176.996 176.600 -0.427 0.000 1.024 529 E CA 1.102 57.168 56.400 -0.557 0.000 0.861 529 E CB -0.466 28.622 29.700 -1.020 0.000 0.788 529 E HN 0.750 nan 8.360 nan 0.000 0.521 530 H N 0.803 119.801 119.070 -0.121 0.000 2.476 530 H HA 0.502 5.058 4.556 0.000 0.000 0.292 530 H C 1.089 176.391 175.328 -0.042 0.000 1.019 530 H CA 1.012 57.019 56.048 -0.069 0.000 1.330 530 H CB 0.872 30.595 29.762 -0.065 0.000 1.451 530 H HN 0.305 nan 8.280 nan 0.000 0.535 531 A N 0.333 123.188 122.820 0.059 0.000 2.490 531 A HA 0.398 4.718 4.320 0.000 0.000 0.292 531 A C -2.036 175.550 177.584 0.003 0.000 1.047 531 A CA -0.674 51.381 52.037 0.029 0.000 0.632 531 A CB 0.632 19.656 19.000 0.041 0.000 1.323 531 A HN 0.059 nan 8.150 nan 0.000 0.448 532 L N 1.354 122.575 121.223 -0.002 0.000 2.307 532 L HA 0.867 5.207 4.340 0.000 0.000 0.284 532 L C 0.086 176.953 176.870 -0.005 0.000 1.023 532 L CA 0.532 55.364 54.840 -0.013 0.000 0.810 532 L CB 1.527 43.574 42.059 -0.020 0.000 1.231 532 L HN 1.351 nan 8.230 nan 0.000 0.423 533 S N 0.753 116.449 115.700 -0.007 0.000 2.625 533 S HA 0.687 5.157 4.470 0.000 0.000 0.271 533 S C -0.455 174.141 174.600 -0.006 0.000 1.161 533 S CA -0.380 57.818 58.200 -0.003 0.000 0.820 533 S CB 0.959 64.159 63.200 0.000 0.000 1.137 533 S HN 0.847 nan 8.310 nan 0.000 0.470 534 T N -0.330 114.222 114.554 -0.004 0.000 2.898 534 T HA 0.596 4.946 4.350 0.000 0.000 0.301 534 T C 0.704 175.400 174.700 -0.006 0.000 1.049 534 T CA -0.187 61.910 62.100 -0.004 0.000 1.095 534 T CB 0.030 68.897 68.868 -0.002 0.000 0.976 534 T HN 1.427 nan 8.240 nan 0.000 0.539 535 A N 2.829 125.645 122.820 -0.007 0.000 2.565 535 A HA 0.421 4.741 4.320 0.000 0.000 0.237 535 A C 1.128 178.708 177.584 -0.006 0.000 1.053 535 A CA -0.312 51.721 52.037 -0.008 0.000 0.755 535 A CB -0.771 18.223 19.000 -0.009 0.000 0.980 535 A HN 1.821 nan 8.150 nan 0.000 0.506 536 V N -0.225 119.685 119.914 -0.007 0.000 2.975 536 V HA 0.297 4.417 4.120 0.000 0.000 0.300 536 V C 0.810 176.901 176.094 -0.005 0.000 1.186 536 V CA 0.099 62.396 62.300 -0.005 0.000 1.311 536 V CB -0.811 31.009 31.823 -0.005 0.000 0.917 536 V HN 1.633 nan 8.190 nan 0.000 0.512 537 V N 3.897 123.809 119.914 -0.004 0.000 2.397 537 V HA 0.693 4.813 4.120 0.000 0.000 0.262 537 V C 0.843 176.934 176.094 -0.004 0.000 1.047 537 V CA 0.142 62.439 62.300 -0.004 0.000 1.003 537 V CB -0.273 31.548 31.823 -0.003 0.000 1.037 537 V HN 1.558 nan 8.190 nan 0.000 0.480 538 R N 3.978 124.475 120.500 -0.005 0.000 2.312 538 R HA 0.628 4.968 4.340 0.000 0.000 0.311 538 R C 0.266 176.564 176.300 -0.004 0.000 1.004 538 R CA -0.106 55.991 56.100 -0.005 0.000 0.902 538 R CB 0.229 30.525 30.300 -0.006 0.000 1.073 538 R HN 1.213 nan 8.270 nan 0.000 0.457 539 N N 0.887 119.584 118.700 -0.004 0.000 2.366 539 N HA 0.307 5.047 4.740 0.000 0.000 0.277 539 N C 1.584 177.092 175.510 -0.004 0.000 1.275 539 N CA 0.360 53.408 53.050 -0.004 0.000 0.964 539 N CB -0.023 38.462 38.487 -0.003 0.000 1.167 539 N HN 0.627 nan 8.380 nan 0.000 0.568 540 T N -3.240 111.311 114.554 -0.004 0.000 2.802 540 T HA -0.249 4.101 4.350 0.000 0.000 0.269 540 T C 1.769 176.466 174.700 -0.005 0.000 1.062 540 T CA 2.692 64.790 62.100 -0.004 0.000 1.133 540 T CB -1.605 67.261 68.868 -0.003 0.000 0.852 540 T HN 0.854 nan 8.240 nan 0.000 0.485 541 H N -0.854 118.213 119.070 -0.005 0.000 2.648 541 H HA 0.529 5.085 4.556 0.000 0.000 0.265 541 H C 2.222 177.546 175.328 -0.006 0.000 0.961 541 H CA 0.674 56.718 56.048 -0.005 0.000 1.185 541 H CB 0.022 29.781 29.762 -0.005 0.000 1.449 541 H HN 1.166 nan 8.280 nan 0.000 0.523 542 G N -0.977 107.820 108.800 -0.006 0.000 2.140 542 G HA2 -0.168 3.792 3.960 0.000 0.000 0.211 542 G HA3 -0.168 3.792 3.960 0.000 0.000 0.211 542 G C 0.048 174.944 174.900 -0.007 0.000 1.013 542 G CA -0.023 45.073 45.100 -0.007 0.000 0.705 542 G HN 0.826 nan 8.290 nan 0.000 0.508 543 C N 1.157 120.454 119.300 -0.005 0.000 2.265 543 C HA 0.764 5.224 4.460 0.000 0.000 0.332 543 C C 1.113 176.100 174.990 -0.004 0.000 1.248 543 C CA -0.226 58.790 59.018 -0.005 0.000 1.727 543 C CB 0.021 27.759 27.740 -0.004 0.000 2.348 543 C HN 1.008 nan 8.230 nan 0.000 0.519 544 K N 1.599 121.996 120.400 -0.004 0.000 2.405 544 K HA 0.365 4.685 4.320 0.000 0.000 0.276 544 K C 0.543 177.141 176.600 -0.003 0.000 1.099 544 K CA 0.955 57.240 56.287 -0.004 0.000 1.120 544 K CB -0.681 31.817 32.500 -0.003 0.000 0.877 544 K HN 1.111 nan 8.250 nan 0.000 0.472 545 V N 1.167 121.079 119.914 -0.003 0.000 3.431 545 V HA 0.554 4.674 4.120 0.000 0.000 0.253 545 V C 1.063 177.156 176.094 -0.003 0.000 1.184 545 V CA 1.540 63.838 62.300 -0.003 0.000 1.104 545 V CB -0.041 31.780 31.823 -0.003 0.000 0.799 545 V HN 1.152 nan 8.190 nan 0.000 0.462 546 G N -0.971 107.827 108.800 -0.004 0.000 2.601 546 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 546 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 546 G C -3.508 171.390 174.900 -0.004 0.000 1.456 546 G CA -0.897 44.201 45.100 -0.004 0.000 0.804 546 G HN -0.002 nan 8.290 nan 0.000 0.499 547 P HA 0.377 nan 4.420 nan 0.000 0.271 547 P C 0.694 177.992 177.300 -0.004 0.000 1.218 547 P CA 0.096 63.193 63.100 -0.005 0.000 0.780 547 P CB 1.080 32.776 31.700 -0.008 0.000 0.901 548 G N 1.900 110.698 108.800 -0.003 0.000 2.569 548 G HA2 0.174 4.134 3.960 0.000 0.000 0.249 548 G HA3 0.174 4.134 3.960 0.000 0.000 0.249 548 G C -0.322 174.577 174.900 -0.002 0.000 1.216 548 G CA -0.543 44.556 45.100 -0.003 0.000 0.845 548 G HN 0.504 nan 8.290 nan 0.000 0.568 549 R N 0.086 120.586 120.500 -0.000 0.000 2.543 549 R HA 0.250 4.590 4.340 0.000 0.000 0.277 549 R C -0.214 176.087 176.300 0.003 0.000 1.074 549 R CA -0.505 55.596 56.100 0.001 0.000 1.076 549 R CB 0.505 30.806 30.300 0.002 0.000 0.993 549 R HN 0.205 nan 8.270 nan 0.000 0.459 550 V N 6.472 126.389 119.914 0.005 0.000 2.530 550 V HA 0.135 4.255 4.120 0.000 0.000 0.282 550 V C 0.299 176.399 176.094 0.010 0.000 1.048 550 V CA -0.228 62.077 62.300 0.008 0.000 0.997 550 V CB 1.039 32.869 31.823 0.011 0.000 0.987 550 V HN 0.600 nan 8.190 nan 0.000 0.477 551 L N 7.458 128.687 121.223 0.009 0.000 2.276 551 L HA 0.432 4.772 4.340 0.000 0.000 0.286 551 L C -2.265 174.613 176.870 0.013 0.000 1.061 551 L CA -1.771 53.075 54.840 0.010 0.000 0.807 551 L CB 0.980 43.043 42.059 0.007 0.000 1.177 551 L HN 0.421 nan 8.230 nan 0.000 0.429 552 P HA 0.096 nan 4.420 nan 0.000 0.269 552 P C -0.481 176.830 177.300 0.018 0.000 1.209 552 P CA -0.139 62.973 63.100 0.020 0.000 0.776 552 P CB 0.666 32.381 31.700 0.025 0.000 0.876 553 T N -0.831 113.732 114.554 0.016 0.000 3.201 553 T HA 0.330 4.680 4.350 0.000 0.000 0.338 553 T C -2.434 172.267 174.700 0.002 0.000 1.095 553 T CA -1.659 60.448 62.100 0.011 0.000 1.426 553 T CB 0.771 69.644 68.868 0.007 0.000 0.956 553 T HN 0.045 nan 8.240 nan 0.000 0.551 554 P HA -0.033 nan 4.420 nan 0.000 0.215 554 P C 0.918 178.207 177.300 -0.018 0.000 1.153 554 P CA 1.372 64.475 63.100 0.006 0.000 0.853 554 P CB 0.150 31.869 31.700 0.031 0.000 0.788 555 T N -5.305 109.236 114.554 -0.021 0.000 2.887 555 T HA 0.327 4.677 4.350 0.000 0.000 0.292 555 T C 0.865 175.556 174.700 -0.014 0.000 1.087 555 T CA -0.816 61.255 62.100 -0.047 0.000 1.009 555 T CB 1.703 70.537 68.868 -0.057 0.000 1.203 555 T HN -0.128 nan 8.240 nan 0.000 0.518 556 E N 0.278 120.478 120.200 0.001 0.000 2.118 556 E HA -0.156 4.194 4.350 0.000 0.000 0.195 556 E C 1.865 178.658 176.600 0.321 0.000 0.992 556 E CA 1.268 57.778 56.400 0.184 0.000 0.804 556 E CB -0.078 29.802 29.700 0.300 0.000 0.741 556 E HN 0.599 nan 8.360 nan 0.000 0.458 557 K N 0.620 121.034 120.400 0.023 0.000 2.147 557 K HA -0.139 4.182 4.320 0.000 0.000 0.205 557 K C 1.637 178.311 176.600 0.124 0.000 1.049 557 K CA 1.202 57.470 56.287 -0.030 0.000 0.936 557 K CB 0.027 32.305 32.500 -0.370 0.000 0.722 557 K HN 0.131 nan 8.250 nan 0.000 0.446 558 D N 0.578 121.020 120.400 0.070 0.000 2.178 558 D HA -0.118 4.522 4.640 0.000 0.000 0.201 558 D C 1.951 178.306 176.300 0.092 0.000 0.980 558 D CA 1.006 55.044 54.000 0.064 0.000 0.842 558 D CB -0.005 40.814 40.800 0.032 0.000 0.948 558 D HN -0.006 nan 8.370 nan 0.000 0.472 559 V N 0.695 120.678 119.914 0.115 0.000 2.323 559 V HA -0.202 3.918 4.120 0.000 0.000 0.244 559 V C 2.178 178.299 176.094 0.046 0.000 1.041 559 V CA 1.230 63.556 62.300 0.043 0.000 1.025 559 V CB -0.678 31.128 31.823 -0.027 0.000 0.656 559 V HN 0.030 nan 8.190 nan 0.000 0.451 560 F N 0.360 120.379 119.950 0.116 0.000 2.216 560 F HA -0.110 4.417 4.527 0.000 0.000 0.300 560 F C 2.590 178.443 175.800 0.087 0.000 1.085 560 F CA 1.887 59.967 58.000 0.133 0.000 1.326 560 F CB -0.428 38.710 39.000 0.230 0.000 1.027 560 F HN -0.027 nan 8.300 nan 0.000 0.497 561 R N 0.780 121.430 120.500 0.252 0.000 2.062 561 R HA -0.113 4.227 4.340 0.000 0.000 0.231 561 R C 2.129 178.483 176.300 0.090 0.000 1.136 561 R CA 1.322 57.508 56.100 0.144 0.000 0.948 561 R CB -0.533 29.827 30.300 0.100 0.000 0.845 561 R HN 0.268 nan 8.270 nan 0.000 0.430 562 L N 0.898 122.161 121.223 0.066 0.000 2.261 562 L HA -0.162 4.178 4.340 0.000 0.000 0.216 562 L C 1.961 178.848 176.870 0.028 0.000 1.114 562 L CA 0.858 55.721 54.840 0.037 0.000 0.777 562 L CB -0.228 41.845 42.059 0.023 0.000 0.910 562 L HN 0.318 nan 8.230 nan 0.000 0.440 563 L N -0.640 120.603 121.223 0.033 0.000 2.567 563 L HA 0.169 4.509 4.340 0.000 0.000 0.225 563 L C 1.488 178.383 176.870 0.042 0.000 1.119 563 L CA 0.461 55.311 54.840 0.016 0.000 0.871 563 L CB -0.201 41.845 42.059 -0.022 0.000 1.036 563 L HN 0.429 nan 8.230 nan 0.000 0.459 564 G N 0.795 109.635 108.800 0.067 0.000 2.147 564 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 564 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 564 G C 0.060 175.018 174.900 0.097 0.000 1.005 564 G CA 0.029 45.171 45.100 0.071 0.000 0.713 564 G HN 0.231 nan 8.290 nan 0.000 0.515 565 L N 1.052 122.365 121.223 0.150 0.000 2.344 565 L HA 0.583 4.923 4.340 0.000 0.000 0.272 565 L C -1.579 175.436 176.870 0.241 0.000 1.035 565 L CA -2.438 52.522 54.840 0.200 0.000 0.807 565 L CB 1.677 43.895 42.059 0.265 0.000 1.237 565 L HN -0.051 nan 8.230 nan 0.000 0.442 566 P HA 0.030 nan 4.420 nan 0.000 0.280 566 P C -0.997 176.341 177.300 0.062 0.000 1.244 566 P CA -0.277 62.892 63.100 0.116 0.000 0.784 566 P CB 0.566 32.302 31.700 0.060 0.000 0.913 567 Y N 4.045 124.235 120.300 -0.182 0.000 2.702 567 Y HA -0.008 4.542 4.550 0.000 0.000 0.336 567 Y C 0.506 176.060 175.900 -0.578 0.000 1.235 567 Y CA 0.410 58.146 58.100 -0.606 0.000 1.492 567 Y CB 0.567 38.778 38.460 -0.416 0.000 1.308 567 Y HN 0.322 nan 8.280 nan 0.000 0.589 568 R N 5.059 124.535 120.500 -1.706 0.000 2.502 568 R HA 0.200 4.540 4.340 0.000 0.000 0.300 568 R C -0.917 174.563 176.300 -1.366 0.000 0.984 568 R CA -0.991 54.465 56.100 -1.072 0.000 0.882 568 R CB 1.543 31.544 30.300 -0.498 0.000 1.180 568 R HN 0.660 nan 8.270 nan 0.000 0.444 569 E N 3.083 122.744 120.200 -0.900 0.000 2.404 569 E HA 0.002 4.352 4.350 0.000 0.000 0.261 569 E C -1.655 174.684 176.600 -0.436 0.000 1.074 569 E CA -1.486 54.567 56.400 -0.579 0.000 0.917 569 E CB 0.653 30.183 29.700 -0.284 0.000 0.965 569 E HN 0.283 nan 8.360 nan 0.000 0.433 570 P HA -0.261 nan 4.420 nan 0.000 0.219 570 P C 0.944 178.078 177.300 -0.276 0.000 1.158 570 P CA 2.392 65.340 63.100 -0.254 0.000 0.895 570 P CB 0.130 31.737 31.700 -0.155 0.000 0.792 571 A N -0.746 121.929 122.820 -0.241 0.000 2.172 571 A HA -0.140 4.180 4.320 0.000 0.000 0.216 571 A C 1.571 178.994 177.584 -0.269 0.000 1.154 571 A CA 1.302 53.203 52.037 -0.226 0.000 0.701 571 A CB -0.665 18.226 19.000 -0.183 0.000 0.789 571 A HN 0.115 nan 8.150 nan 0.000 0.465 572 E N -0.336 119.670 120.200 -0.323 0.000 2.476 572 E HA 0.081 4.431 4.350 0.000 0.000 0.196 572 E C 0.338 176.689 176.600 -0.415 0.000 1.029 572 E CA 0.085 56.279 56.400 -0.342 0.000 0.896 572 E CB 0.060 29.574 29.700 -0.310 0.000 1.012 572 E HN 0.587 nan 8.360 nan 0.000 0.475 573 R N 0.925 121.127 120.500 -0.496 0.000 3.179 573 R HA 0.139 4.479 4.340 0.000 0.000 0.317 573 R C 0.179 176.261 176.300 -0.363 0.000 1.331 573 R CA -0.119 55.563 56.100 -0.697 0.000 1.184 573 R CB 0.244 29.833 30.300 -1.185 0.000 1.408 573 R HN -0.106 nan 8.270 nan 0.000 0.598 574 D N 0.548 120.744 120.400 -0.340 0.000 2.312 574 D HA -0.053 4.587 4.640 0.000 0.000 0.211 574 D C 0.135 176.555 176.300 0.200 0.000 0.964 574 D CA 1.030 54.927 54.000 -0.172 0.000 0.877 574 D CB 0.238 40.787 40.800 -0.418 0.000 0.924 574 D HN 0.325 nan 8.370 nan 0.000 0.515 575 W N 0.000 121.416 121.300 0.194 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.514 57.345 0.282 0.000 1.226 575 W CB 0.000 29.538 29.460 0.129 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535