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 3hwt_1_A DATA FIRST_RESID 257 DATA SEQUENCE TEKLEVLAKA YSVQGDKWRA LGYAKAINAL KSFHKPVTSY QEACSIPGIG DATA SEQUENCE KRMAEKIIEI LESGHLRKLD HISESVPVLE LFSNIWGAGT KTAQMWYQQG DATA SEQUENCE FRSLEDIRSQ ASLTTQQAIG LKHYSDFLER MPREEATEIE QTVQKAAQAF DATA SEQUENCE NSGLLCVACG SYRRGKATCG DVDVLITHPD GRSHRGIFSR LLDSLRQEGF DATA SEQUENCE LTDDLVSQEE NGQQQKYLGV CRLPGPGRRH RRLDIIVVPY SEFACALLYF DATA SEQUENCE TGSAHFNRSM RALAKTKGMS LSEHALSTAV VRNTHGAKVG PGRVLPTPTE DATA SEQUENCE 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 257 T HA 0.000 nan 4.350 nan 0.000 0.228 257 T C 0.000 174.728 174.700 0.047 0.000 1.109 257 T CA 0.000 62.128 62.100 0.047 0.000 1.349 257 T CB 0.000 68.887 68.868 0.032 0.000 0.612 258 E N 1.396 121.618 120.200 0.036 0.000 2.204 258 E HA 0.056 4.407 4.350 0.002 0.000 0.194 258 E C 1.963 178.582 176.600 0.031 0.000 0.989 258 E CA 2.243 58.660 56.400 0.029 0.000 0.824 258 E CB -0.982 28.731 29.700 0.021 0.000 0.756 258 E HN 0.705 nan 8.360 nan 0.000 0.477 259 K N 0.265 120.689 120.400 0.040 0.000 2.166 259 K HA 0.392 4.713 4.320 0.002 0.000 0.201 259 K C 2.225 178.864 176.600 0.065 0.000 1.052 259 K CA 0.791 57.103 56.287 0.041 0.000 0.969 259 K CB -0.452 32.075 32.500 0.044 0.000 0.761 259 K HN 0.395 nan 8.250 nan 0.000 0.459 260 L N 0.683 121.969 121.223 0.104 0.000 2.362 260 L HA -0.076 4.265 4.340 0.002 0.000 0.219 260 L C 2.429 179.392 176.870 0.154 0.000 1.134 260 L CA 1.020 55.976 54.840 0.192 0.000 0.807 260 L CB -0.103 42.085 42.059 0.215 0.000 0.927 260 L HN 0.480 nan 8.230 nan 0.000 0.447 261 E N -0.371 119.878 120.200 0.081 0.000 2.107 261 E HA -0.145 4.206 4.350 0.002 0.000 0.191 261 E C 2.278 178.872 176.600 -0.010 0.000 0.982 261 E CA 0.848 57.276 56.400 0.046 0.000 0.809 261 E CB 0.122 29.844 29.700 0.036 0.000 0.756 261 E HN 0.253 nan 8.360 nan 0.000 0.459 262 V N 1.470 121.368 119.914 -0.027 0.000 2.343 262 V HA -0.262 3.859 4.120 0.002 0.000 0.247 262 V C 2.261 178.261 176.094 -0.157 0.000 1.051 262 V CA 1.441 63.697 62.300 -0.073 0.000 1.036 262 V CB -0.376 31.411 31.823 -0.061 0.000 0.654 262 V HN 0.287 nan 8.190 nan 0.000 0.451 263 L N -0.148 120.960 121.223 -0.192 0.000 2.056 263 L HA -0.110 4.232 4.340 0.002 0.000 0.207 263 L C 2.739 179.335 176.870 -0.456 0.000 1.078 263 L CA 1.393 55.981 54.840 -0.421 0.000 0.749 263 L CB -0.752 41.058 42.059 -0.415 0.000 0.901 263 L HN 0.358 nan 8.230 nan 0.000 0.433 264 A N 0.312 122.983 122.820 -0.249 0.000 1.908 264 A HA -0.234 4.087 4.320 0.002 0.000 0.218 264 A C 2.309 179.855 177.584 -0.064 0.000 1.181 264 A CA 1.779 53.763 52.037 -0.088 0.000 0.627 264 A CB -0.329 18.705 19.000 0.057 0.000 0.818 264 A HN 0.339 nan 8.150 nan 0.000 0.445 265 K N -0.392 119.954 120.400 -0.090 0.000 2.057 265 K HA 0.017 4.339 4.320 0.002 0.000 0.206 265 K C 2.374 178.904 176.600 -0.118 0.000 1.050 265 K CA 0.983 57.224 56.287 -0.077 0.000 0.935 265 K CB -0.345 32.117 32.500 -0.064 0.000 0.715 265 K HN 0.422 nan 8.250 nan 0.000 0.439 266 A N 1.085 123.776 122.820 -0.215 0.000 1.883 266 A HA -0.200 4.121 4.320 0.002 0.000 0.217 266 A C 1.958 179.395 177.584 -0.244 0.000 1.186 266 A CA 1.505 53.373 52.037 -0.281 0.000 0.624 266 A CB -0.880 17.857 19.000 -0.439 0.000 0.822 266 A HN 0.255 nan 8.150 nan 0.000 0.444 267 Y N 0.026 120.234 120.300 -0.154 0.000 2.224 267 Y HA -0.136 4.414 4.550 -0.000 0.000 0.289 267 Y C 3.168 179.008 175.900 -0.099 0.000 1.146 267 Y CA 0.969 58.991 58.100 -0.129 0.000 1.182 267 Y CB -0.899 37.466 38.460 -0.159 0.000 0.983 267 Y HN 0.361 nan 8.280 nan 0.000 0.524 268 S N -0.093 115.635 115.700 0.046 0.000 2.356 268 S HA -0.167 4.305 4.470 0.002 0.000 0.223 268 S C 2.283 176.867 174.600 -0.026 0.000 1.032 268 S CA 1.718 59.915 58.200 -0.006 0.000 1.005 268 S CB -0.880 62.306 63.200 -0.024 0.000 0.867 268 S HN 0.342 nan 8.310 nan 0.000 0.449 269 V N -0.071 119.820 119.914 -0.038 0.000 2.759 269 V HA -0.026 4.096 4.120 0.002 0.000 0.256 269 V C 1.895 177.965 176.094 -0.039 0.000 1.080 269 V CA 1.793 64.069 62.300 -0.039 0.000 1.101 269 V CB -1.015 30.778 31.823 -0.050 0.000 0.698 269 V HN 0.525 nan 8.190 nan 0.000 0.477 270 Q N 0.766 120.547 119.800 -0.032 0.000 2.451 270 Q HA 0.304 4.646 4.340 0.002 0.000 0.206 270 Q C 1.795 177.793 176.000 -0.003 0.000 0.947 270 Q CA 0.696 56.487 55.803 -0.021 0.000 0.937 270 Q CB 0.416 29.154 28.738 0.000 0.000 1.025 270 Q HN 0.933 nan 8.270 nan 0.000 0.511 271 G N 1.267 110.062 108.800 -0.009 0.000 2.176 271 G HA2 -0.212 3.749 3.960 0.002 0.000 0.232 271 G HA3 -0.212 3.749 3.960 0.002 0.000 0.232 271 G C -0.072 174.816 174.900 -0.020 0.000 0.986 271 G CA 0.064 45.150 45.100 -0.024 0.000 0.643 271 G HN 0.335 nan 8.290 nan 0.000 0.522 272 D N 1.513 121.922 120.400 0.015 0.000 2.558 272 D HA 0.249 4.891 4.640 0.002 0.000 0.221 272 D C 1.904 178.185 176.300 -0.033 0.000 1.143 272 D CA 0.260 54.265 54.000 0.008 0.000 1.010 272 D CB -0.008 40.800 40.800 0.013 0.000 1.068 272 D HN 0.664 nan 8.370 nan 0.000 0.511 273 K N 0.790 121.110 120.400 -0.132 0.000 2.063 273 K HA -0.179 4.142 4.320 0.002 0.000 0.208 273 K C 1.574 178.001 176.600 -0.288 0.000 1.048 273 K CA 1.027 57.144 56.287 -0.283 0.000 0.928 273 K CB -0.360 31.837 32.500 -0.504 0.000 0.713 273 K HN 0.305 nan 8.250 nan 0.000 0.442 274 W N 1.448 122.741 121.300 -0.013 0.000 2.418 274 W HA 0.079 4.740 4.660 0.001 0.000 0.292 274 W C 2.731 179.243 176.519 -0.011 0.000 1.213 274 W CA 0.592 57.928 57.345 -0.014 0.000 1.283 274 W CB -0.020 29.428 29.460 -0.020 0.000 1.119 274 W HN 0.100 nan 8.180 nan 0.000 0.542 275 R N 0.866 121.459 120.500 0.154 0.000 2.075 275 R HA -0.129 4.212 4.340 0.002 0.000 0.232 275 R C 2.249 178.640 176.300 0.151 0.000 1.126 275 R CA 1.636 57.774 56.100 0.063 0.000 0.963 275 R CB -0.551 29.621 30.300 -0.212 0.000 0.858 275 R HN 0.117 nan 8.270 nan 0.000 0.435 276 A N 1.224 124.099 122.820 0.092 0.000 1.883 276 A HA -0.149 4.173 4.320 0.002 0.000 0.217 276 A C 2.180 179.843 177.584 0.132 0.000 1.186 276 A CA 1.298 53.406 52.037 0.118 0.000 0.624 276 A CB -0.593 18.431 19.000 0.039 0.000 0.822 276 A HN 0.356 nan 8.150 nan 0.000 0.444 277 L N -0.851 120.422 121.223 0.083 0.000 2.201 277 L HA -0.091 4.250 4.340 0.002 0.000 0.212 277 L C 2.773 179.723 176.870 0.134 0.000 1.105 277 L CA 0.831 55.718 54.840 0.078 0.000 0.775 277 L CB -0.823 41.277 42.059 0.067 0.000 0.913 277 L HN 0.524 nan 8.230 nan 0.000 0.440 278 G N -0.733 108.171 108.800 0.173 0.000 2.421 278 G HA2 -0.296 3.666 3.960 0.002 0.000 0.216 278 G HA3 -0.296 3.666 3.960 0.002 0.000 0.216 278 G C 1.323 176.275 174.900 0.087 0.000 1.171 278 G CA 0.553 45.723 45.100 0.116 0.000 0.775 278 G HN 0.218 nan 8.290 nan 0.000 0.543 279 Y N 1.310 121.640 120.300 0.050 0.000 2.181 279 Y HA 0.031 4.583 4.550 0.004 0.000 0.288 279 Y C 3.191 179.120 175.900 0.050 0.000 1.146 279 Y CA 0.979 59.117 58.100 0.062 0.000 1.164 279 Y CB -0.455 38.068 38.460 0.105 0.000 0.982 279 Y HN 0.262 nan 8.280 nan 0.000 0.515 280 A N 0.093 123.036 122.820 0.205 0.000 1.908 280 A HA -0.288 4.033 4.320 0.002 0.000 0.218 280 A C 2.258 179.893 177.584 0.084 0.000 1.181 280 A CA 2.130 54.237 52.037 0.118 0.000 0.627 280 A CB -0.709 18.333 19.000 0.069 0.000 0.818 280 A HN 0.452 nan 8.150 nan 0.000 0.445 281 K N -0.450 119.994 120.400 0.073 0.000 2.057 281 K HA -0.075 4.246 4.320 0.002 0.000 0.207 281 K C 2.198 178.816 176.600 0.030 0.000 1.049 281 K CA 1.211 57.532 56.287 0.057 0.000 0.931 281 K CB -0.349 32.184 32.500 0.056 0.000 0.714 281 K HN 0.364 nan 8.250 nan 0.000 0.440 282 A N 1.596 124.421 122.820 0.009 0.000 1.877 282 A HA -0.153 4.169 4.320 0.002 0.000 0.216 282 A C 2.108 179.697 177.584 0.008 0.000 1.186 282 A CA 1.625 53.650 52.037 -0.019 0.000 0.620 282 A CB -0.668 18.283 19.000 -0.082 0.000 0.822 282 A HN 0.357 nan 8.150 nan 0.000 0.443 283 I N 0.244 120.838 120.570 0.041 0.000 2.151 283 I HA -0.348 3.824 4.170 0.002 0.000 0.243 283 I C 2.963 179.100 176.117 0.034 0.000 1.080 283 I CA 1.660 62.991 61.300 0.052 0.000 1.339 283 I CB -0.994 37.055 38.000 0.082 0.000 1.039 283 I HN 0.598 nan 8.210 nan 0.000 0.409 284 N N 0.968 119.690 118.700 0.036 0.000 2.166 284 N HA -0.124 4.617 4.740 0.002 0.000 0.186 284 N C 2.066 177.577 175.510 0.002 0.000 1.019 284 N CA 1.690 54.754 53.050 0.023 0.000 0.856 284 N CB -0.709 37.801 38.487 0.038 0.000 0.993 284 N HN 0.504 nan 8.380 nan 0.000 0.426 285 A N 0.660 123.480 122.820 -0.001 0.000 1.855 285 A HA 0.111 4.432 4.320 0.002 0.000 0.215 285 A C 2.399 179.975 177.584 -0.013 0.000 1.191 285 A CA 1.356 53.385 52.037 -0.014 0.000 0.613 285 A CB -0.513 18.476 19.000 -0.018 0.000 0.829 285 A HN 0.503 nan 8.150 nan 0.000 0.442 286 L N -0.658 120.562 121.223 -0.005 0.000 2.129 286 L HA -0.205 4.136 4.340 0.002 0.000 0.212 286 L C 2.152 179.022 176.870 -0.001 0.000 1.087 286 L CA 1.557 56.395 54.840 -0.002 0.000 0.757 286 L CB -0.425 41.638 42.059 0.007 0.000 0.896 286 L HN 0.355 nan 8.230 nan 0.000 0.434 287 K N -0.152 120.248 120.400 0.001 0.000 2.525 287 K HA 0.052 4.373 4.320 0.002 0.000 0.192 287 K C 1.154 177.748 176.600 -0.011 0.000 1.029 287 K CA 0.748 57.035 56.287 -0.001 0.000 1.029 287 K CB 0.060 32.562 32.500 0.004 0.000 0.814 287 K HN 0.346 nan 8.250 nan 0.000 0.503 288 S N 0.125 115.815 115.700 -0.017 0.000 2.977 288 S HA 0.299 4.770 4.470 0.002 0.000 0.250 288 S C -0.200 174.385 174.600 -0.024 0.000 1.005 288 S CA -0.738 57.447 58.200 -0.025 0.000 1.081 288 S CB -0.127 63.050 63.200 -0.039 0.000 1.018 288 S HN 0.183 nan 8.310 nan 0.000 0.539 289 F N 0.453 120.392 119.950 -0.018 0.000 2.405 289 F HA 0.615 5.143 4.527 0.002 0.000 0.355 289 F C 1.222 177.013 175.800 -0.015 0.000 1.121 289 F CA -0.270 57.719 58.000 -0.018 0.000 1.112 289 F CB -1.189 37.802 39.000 -0.015 0.000 1.126 289 F HN 0.686 nan 8.300 nan 0.000 0.481 290 H N 0.872 119.932 119.070 -0.016 0.000 2.520 290 H HA 0.335 4.893 4.556 0.002 0.000 0.295 290 H C 0.922 176.243 175.328 -0.010 0.000 1.096 290 H CA 2.574 58.614 56.048 -0.014 0.000 1.249 290 H CB -0.916 28.838 29.762 -0.014 0.000 1.365 290 H HN 1.631 nan 8.280 nan 0.000 0.556 291 K N 0.448 120.842 120.400 -0.010 0.000 2.568 291 K HA 0.581 4.902 4.320 0.002 0.000 0.273 291 K C -3.184 173.413 176.600 -0.005 0.000 0.951 291 K CA -1.018 55.266 56.287 -0.006 0.000 0.854 291 K CB 0.456 32.952 32.500 -0.006 0.000 1.424 291 K HN 0.355 nan 8.250 nan 0.000 0.427 292 P HA 0.438 nan 4.420 nan 0.000 0.271 292 P C 0.387 177.689 177.300 0.003 0.000 1.220 292 P CA -0.069 63.032 63.100 0.002 0.000 0.768 292 P CB 0.384 32.087 31.700 0.004 0.000 0.848 293 V N 2.406 122.322 119.914 0.004 0.000 2.555 293 V HA 0.156 4.278 4.120 0.002 0.000 0.299 293 V C 1.614 177.716 176.094 0.013 0.000 1.012 293 V CA 1.702 64.006 62.300 0.006 0.000 1.180 293 V CB -1.235 30.594 31.823 0.010 0.000 0.887 293 V HN 0.859 nan 8.190 nan 0.000 0.476 294 T N 2.167 116.729 114.554 0.013 0.000 3.010 294 T HA 0.552 4.903 4.350 0.002 0.000 0.257 294 T C 0.681 175.398 174.700 0.029 0.000 1.020 294 T CA 0.881 62.992 62.100 0.018 0.000 0.938 294 T CB -0.030 68.845 68.868 0.012 0.000 1.049 294 T HN 1.803 nan 8.240 nan 0.000 0.522 295 S N -1.616 114.104 115.700 0.034 0.000 2.567 295 S HA 0.436 4.907 4.470 0.002 0.000 0.270 295 S C 0.316 174.968 174.600 0.087 0.000 1.152 295 S CA -0.608 57.629 58.200 0.062 0.000 0.835 295 S CB 0.590 63.819 63.200 0.049 0.000 1.115 295 S HN 0.195 nan 8.310 nan 0.000 0.459 296 Y N 1.688 121.985 120.300 -0.005 0.000 2.128 296 Y HA -0.085 4.466 4.550 0.002 0.000 0.284 296 Y C 3.031 178.926 175.900 -0.009 0.000 1.154 296 Y CA 3.348 61.444 58.100 -0.007 0.000 1.149 296 Y CB -1.145 37.312 38.460 -0.005 0.000 0.976 296 Y HN 0.917 nan 8.280 nan 0.000 0.505 297 Q N 0.763 120.496 119.800 -0.113 0.000 2.170 297 Q HA -0.233 4.109 4.340 0.002 0.000 0.203 297 Q C 2.218 178.118 176.000 -0.167 0.000 0.976 297 Q CA 1.945 57.627 55.803 -0.202 0.000 0.858 297 Q CB -1.035 27.670 28.738 -0.054 0.000 0.907 297 Q HN 0.808 nan 8.270 nan 0.000 0.433 298 E N -0.670 119.475 120.200 -0.092 0.000 2.107 298 E HA -0.002 4.349 4.350 0.002 0.000 0.191 298 E C 2.251 178.799 176.600 -0.087 0.000 0.982 298 E CA 0.920 57.279 56.400 -0.068 0.000 0.809 298 E CB -0.233 29.450 29.700 -0.030 0.000 0.756 298 E HN 0.634 nan 8.360 nan 0.000 0.459 299 A N 0.508 123.269 122.820 -0.099 0.000 1.877 299 A HA -0.186 4.135 4.320 0.002 0.000 0.216 299 A C 2.408 179.908 177.584 -0.140 0.000 1.186 299 A CA 1.398 53.380 52.037 -0.092 0.000 0.620 299 A CB -0.880 18.089 19.000 -0.053 0.000 0.822 299 A HN 0.539 nan 8.150 nan 0.000 0.443 300 C N 0.474 119.625 119.300 -0.248 0.000 2.422 300 C HA -0.027 4.435 4.460 0.002 0.000 0.286 300 C C 3.198 178.095 174.990 -0.155 0.000 1.412 300 C CA 1.126 59.998 59.018 -0.244 0.000 1.786 300 C CB -1.481 26.020 27.740 -0.398 0.000 1.835 300 C HN 0.789 nan 8.230 nan 0.000 0.533 301 S N 0.406 116.028 115.700 -0.130 0.000 2.461 301 S HA 0.109 4.580 4.470 0.002 0.000 0.228 301 S C 0.479 175.038 174.600 -0.068 0.000 1.005 301 S CA 0.476 58.623 58.200 -0.089 0.000 0.942 301 S CB -0.525 62.631 63.200 -0.074 0.000 0.776 301 S HN 0.619 nan 8.310 nan 0.000 0.514 302 I N 4.214 124.742 120.570 -0.069 0.000 2.441 302 I HA 0.273 4.444 4.170 0.002 0.000 0.287 302 I C -2.216 173.871 176.117 -0.051 0.000 1.049 302 I CA -2.479 58.789 61.300 -0.053 0.000 1.381 302 I CB 0.776 38.747 38.000 -0.048 0.000 1.409 302 I HN 0.085 nan 8.210 nan 0.000 0.523 303 P HA 0.109 nan 4.420 nan 0.000 0.271 303 P C 0.608 177.888 177.300 -0.032 0.000 1.220 303 P CA 0.306 63.384 63.100 -0.036 0.000 0.768 303 P CB 1.215 32.897 31.700 -0.029 0.000 0.848 304 G N 2.717 111.497 108.800 -0.033 0.000 2.179 304 G HA2 -0.160 3.801 3.960 0.002 0.000 0.220 304 G HA3 -0.160 3.801 3.960 0.002 0.000 0.220 304 G C -0.113 174.757 174.900 -0.050 0.000 0.990 304 G CA -0.340 44.742 45.100 -0.030 0.000 0.646 304 G HN 0.515 nan 8.290 nan 0.000 0.517 305 I N 0.764 121.299 120.570 -0.058 0.000 2.498 305 I HA 0.659 4.830 4.170 0.002 0.000 0.290 305 I C 0.669 176.741 176.117 -0.076 0.000 1.032 305 I CA -0.484 60.773 61.300 -0.072 0.000 1.073 305 I CB 1.999 39.958 38.000 -0.068 0.000 1.251 305 I HN 0.185 nan 8.210 nan 0.000 0.426 306 G N 3.753 112.510 108.800 -0.072 0.000 3.140 306 G HA2 0.401 4.363 3.960 0.002 0.000 0.271 306 G HA3 0.401 4.363 3.960 0.002 0.000 0.271 306 G C 0.253 175.139 174.900 -0.024 0.000 1.370 306 G CA -0.498 44.567 45.100 -0.058 0.000 1.014 306 G HN 0.577 nan 8.290 nan 0.000 0.541 307 K N -0.453 119.959 120.400 0.021 0.000 2.015 307 K HA -0.172 4.149 4.320 0.002 0.000 0.216 307 K C 2.721 179.410 176.600 0.148 0.000 1.052 307 K CA 1.433 57.815 56.287 0.160 0.000 0.937 307 K CB -0.152 32.447 32.500 0.164 0.000 0.719 307 K HN 0.228 nan 8.250 nan 0.000 0.446 308 R N 0.484 121.020 120.500 0.060 0.000 2.115 308 R HA -0.191 4.150 4.340 0.002 0.000 0.239 308 R C 2.321 178.631 176.300 0.018 0.000 1.133 308 R CA 1.806 57.925 56.100 0.031 0.000 0.935 308 R CB -0.777 29.519 30.300 -0.006 0.000 0.853 308 R HN 0.258 nan 8.270 nan 0.000 0.433 309 M N 0.494 120.071 119.600 -0.039 0.000 2.132 309 M HA -0.029 4.453 4.480 0.002 0.000 0.263 309 M C 2.180 178.487 176.300 0.012 0.000 1.065 309 M CA 1.725 56.982 55.300 -0.072 0.000 1.122 309 M CB -0.539 31.973 32.600 -0.147 0.000 1.365 309 M HN 0.216 nan 8.290 nan 0.000 0.411 310 A N -0.125 122.728 122.820 0.055 0.000 1.883 310 A HA -0.162 4.160 4.320 0.002 0.000 0.217 310 A C 2.166 179.887 177.584 0.227 0.000 1.186 310 A CA 2.703 54.821 52.037 0.135 0.000 0.624 310 A CB -1.594 17.471 19.000 0.108 0.000 0.822 310 A HN 0.593 nan 8.150 nan 0.000 0.444 311 E N 0.370 120.696 120.200 0.210 0.000 2.058 311 E HA -0.268 4.083 4.350 0.002 0.000 0.194 311 E C 2.004 178.641 176.600 0.061 0.000 0.997 311 E CA 1.876 58.327 56.400 0.085 0.000 0.801 311 E CB -0.751 28.967 29.700 0.030 0.000 0.746 311 E HN 0.775 nan 8.360 nan 0.000 0.450 312 K N -0.498 119.942 120.400 0.065 0.000 2.097 312 K HA 0.001 4.323 4.320 0.002 0.000 0.206 312 K C 2.344 178.981 176.600 0.062 0.000 1.049 312 K CA 1.374 57.700 56.287 0.066 0.000 0.933 312 K CB -0.308 32.244 32.500 0.087 0.000 0.717 312 K HN 0.438 nan 8.250 nan 0.000 0.442 313 I N 1.210 121.819 120.570 0.065 0.000 2.163 313 I HA -0.256 3.916 4.170 0.002 0.000 0.240 313 I C 2.849 179.002 176.117 0.059 0.000 1.081 313 I CA 1.254 62.589 61.300 0.058 0.000 1.353 313 I CB -0.663 37.369 38.000 0.054 0.000 1.054 313 I HN 0.111 nan 8.210 nan 0.000 0.407 314 I N 0.216 120.833 120.570 0.079 0.000 2.800 314 I HA -0.234 3.938 4.170 0.002 0.000 0.266 314 I C 2.338 178.474 176.117 0.032 0.000 1.249 314 I CA 2.222 63.561 61.300 0.065 0.000 1.458 314 I CB -1.227 36.819 38.000 0.077 0.000 1.093 314 I HN 0.418 nan 8.210 nan 0.000 0.466 315 E N 0.376 120.595 120.200 0.031 0.000 2.127 315 E HA 0.042 4.393 4.350 0.002 0.000 0.191 315 E C 2.323 178.938 176.600 0.025 0.000 0.964 315 E CA 1.261 57.674 56.400 0.021 0.000 0.832 315 E CB -0.043 29.670 29.700 0.022 0.000 0.790 315 E HN 0.617 nan 8.360 nan 0.000 0.465 316 I N 1.364 121.954 120.570 0.033 0.000 2.315 316 I HA -0.027 4.144 4.170 0.002 0.000 0.248 316 I C 2.795 178.927 176.117 0.026 0.000 1.117 316 I CA 1.909 63.227 61.300 0.031 0.000 1.404 316 I CB -1.902 36.121 38.000 0.038 0.000 1.071 316 I HN 0.290 nan 8.210 nan 0.000 0.419 317 L N 0.072 121.312 121.223 0.028 0.000 2.376 317 L HA 0.322 4.664 4.340 0.002 0.000 0.219 317 L C 2.299 179.181 176.870 0.020 0.000 1.133 317 L CA 2.835 57.690 54.840 0.024 0.000 0.816 317 L CB -2.036 40.040 42.059 0.028 0.000 0.933 317 L HN 0.840 nan 8.230 nan 0.000 0.449 318 E N -1.722 118.489 120.200 0.018 0.000 2.175 318 E HA 0.016 4.367 4.350 0.002 0.000 0.193 318 E C 2.265 178.871 176.600 0.010 0.000 0.962 318 E CA 0.926 57.333 56.400 0.013 0.000 0.981 318 E CB -0.944 28.762 29.700 0.010 0.000 1.093 318 E HN 0.517 nan 8.360 nan 0.000 0.483 319 S N -0.337 115.368 115.700 0.010 0.000 2.493 319 S HA 0.196 4.668 4.470 0.002 0.000 0.243 319 S C 1.973 176.579 174.600 0.010 0.000 0.991 319 S CA 1.160 59.365 58.200 0.008 0.000 0.957 319 S CB -0.289 62.915 63.200 0.008 0.000 0.756 319 S HN 1.515 nan 8.310 nan 0.000 0.521 320 G N -0.301 108.507 108.800 0.012 0.000 2.212 320 G HA2 -0.266 3.695 3.960 0.002 0.000 0.266 320 G HA3 -0.266 3.695 3.960 0.002 0.000 0.266 320 G C 0.051 174.959 174.900 0.014 0.000 0.978 320 G CA 0.869 45.976 45.100 0.012 0.000 0.632 320 G HN 1.151 nan 8.290 nan 0.000 0.537 321 H N -2.477 116.602 119.070 0.014 0.000 2.980 321 H HA 1.004 5.561 4.556 0.002 0.000 0.367 321 H C -0.351 174.988 175.328 0.019 0.000 1.206 321 H CA 0.197 56.253 56.048 0.015 0.000 1.126 321 H CB 1.156 30.924 29.762 0.010 0.000 1.838 321 H HN 1.788 nan 8.280 nan 0.000 0.552 322 L N 1.202 122.439 121.223 0.023 0.000 2.294 322 L HA 0.836 5.178 4.340 0.002 0.000 0.283 322 L C 1.583 178.467 176.870 0.024 0.000 1.015 322 L CA 0.170 55.028 54.840 0.031 0.000 0.831 322 L CB -0.872 41.215 42.059 0.047 0.000 1.217 322 L HN 1.662 nan 8.230 nan 0.000 0.420 323 R N 2.771 123.285 120.500 0.023 0.000 2.154 323 R HA -0.135 4.207 4.340 0.002 0.000 0.248 323 R C 2.485 178.795 176.300 0.017 0.000 1.155 323 R CA 2.979 59.089 56.100 0.017 0.000 0.979 323 R CB -1.581 28.729 30.300 0.017 0.000 0.869 323 R HN 1.556 nan 8.270 nan 0.000 0.452 324 K N 0.960 121.379 120.400 0.031 0.000 2.009 324 K HA 0.059 4.381 4.320 0.002 0.000 0.210 324 K C 2.403 178.997 176.600 -0.009 0.000 1.049 324 K CA 1.612 57.917 56.287 0.030 0.000 0.929 324 K CB -0.904 31.640 32.500 0.074 0.000 0.714 324 K HN 0.528 nan 8.250 nan 0.000 0.440 325 L N 0.604 121.821 121.223 -0.011 0.000 2.187 325 L HA -0.130 4.211 4.340 0.002 0.000 0.213 325 L C 2.808 179.655 176.870 -0.038 0.000 1.100 325 L CA 1.683 56.501 54.840 -0.038 0.000 0.765 325 L CB -0.788 41.259 42.059 -0.021 0.000 0.904 325 L HN 0.674 nan 8.230 nan 0.000 0.437 326 D N -2.122 118.266 120.400 -0.021 0.000 2.340 326 D HA 0.094 4.736 4.640 0.002 0.000 0.220 326 D C 1.488 177.776 176.300 -0.021 0.000 1.039 326 D CA 0.807 54.796 54.000 -0.019 0.000 0.866 326 D CB -0.861 39.934 40.800 -0.008 0.000 0.913 326 D HN 0.703 nan 8.370 nan 0.000 0.523 327 H N -0.859 118.194 119.070 -0.027 0.000 2.923 327 H HA 0.603 5.160 4.556 0.002 0.000 0.268 327 H C 0.859 176.159 175.328 -0.047 0.000 1.148 327 H CA -0.475 55.558 56.048 -0.026 0.000 1.146 327 H CB -0.268 29.488 29.762 -0.010 0.000 1.607 327 H HN 0.447 nan 8.280 nan 0.000 0.566 328 I N 2.251 122.777 120.570 -0.074 0.000 2.533 328 I HA 0.079 4.250 4.170 0.002 0.000 0.284 328 I C 1.056 177.117 176.117 -0.095 0.000 1.109 328 I CA -0.260 60.972 61.300 -0.114 0.000 1.412 328 I CB 1.340 39.247 38.000 -0.154 0.000 1.396 328 I HN 0.396 nan 8.210 nan 0.000 0.543 329 S N 4.809 120.449 115.700 -0.101 0.000 2.561 329 S HA -0.100 4.371 4.470 0.002 0.000 0.294 329 S C 1.385 175.927 174.600 -0.097 0.000 1.294 329 S CA -0.126 58.020 58.200 -0.091 0.000 1.055 329 S CB 0.362 63.494 63.200 -0.115 0.000 0.819 329 S HN 0.752 nan 8.310 nan 0.000 0.503 330 E N 2.510 122.673 120.200 -0.061 0.000 2.478 330 E HA -0.056 4.296 4.350 0.002 0.000 0.198 330 E C 1.544 178.105 176.600 -0.064 0.000 1.046 330 E CA 0.928 57.304 56.400 -0.040 0.000 0.870 330 E CB -0.203 29.502 29.700 0.008 0.000 0.818 330 E HN 0.666 nan 8.360 nan 0.000 0.527 331 S N 0.428 116.024 115.700 -0.174 0.000 2.461 331 S HA -0.046 4.425 4.470 0.002 0.000 0.228 331 S C 2.004 176.387 174.600 -0.361 0.000 1.005 331 S CA 0.456 58.388 58.200 -0.446 0.000 0.942 331 S CB -0.266 62.382 63.200 -0.920 0.000 0.776 331 S HN 0.152 nan 8.310 nan 0.000 0.514 332 V N 3.466 123.237 119.914 -0.238 0.000 2.252 332 V HA -0.121 4.000 4.120 0.002 0.000 0.249 332 V C -0.246 175.760 176.094 -0.146 0.000 1.056 332 V CA 2.239 64.426 62.300 -0.188 0.000 1.022 332 V CB -1.855 29.869 31.823 -0.165 0.000 0.641 332 V HN 0.378 nan 8.190 nan 0.000 0.445 333 P HA -0.125 nan 4.420 nan 0.000 0.216 333 P C 1.880 179.113 177.300 -0.111 0.000 1.153 333 P CA 1.416 64.467 63.100 -0.082 0.000 0.858 333 P CB -0.093 31.573 31.700 -0.057 0.000 0.789 334 V N -0.762 119.056 119.914 -0.160 0.000 2.358 334 V HA -0.201 3.921 4.120 0.002 0.000 0.246 334 V C 2.436 178.272 176.094 -0.429 0.000 1.047 334 V CA 1.513 63.621 62.300 -0.319 0.000 1.035 334 V CB -1.243 30.473 31.823 -0.179 0.000 0.658 334 V HN 0.071 nan 8.190 nan 0.000 0.452 335 L N 0.014 121.087 121.223 -0.250 0.000 2.042 335 L HA -0.232 4.110 4.340 0.002 0.000 0.210 335 L C 2.620 179.490 176.870 0.002 0.000 1.076 335 L CA 2.153 56.931 54.840 -0.102 0.000 0.749 335 L CB -0.581 41.405 42.059 -0.123 0.000 0.893 335 L HN 0.457 nan 8.230 nan 0.000 0.432 336 E N 0.536 120.718 120.200 -0.030 0.000 2.077 336 E HA -0.273 4.078 4.350 0.002 0.000 0.193 336 E C 2.249 178.921 176.600 0.121 0.000 0.989 336 E CA 1.122 57.542 56.400 0.033 0.000 0.800 336 E CB -0.032 29.670 29.700 0.002 0.000 0.746 336 E HN 0.302 nan 8.360 nan 0.000 0.452 337 L N 0.321 121.596 121.223 0.088 0.000 2.012 337 L HA -0.157 4.184 4.340 0.002 0.000 0.210 337 L C 2.090 179.234 176.870 0.457 0.000 1.073 337 L CA 1.807 56.775 54.840 0.214 0.000 0.748 337 L CB -0.577 41.509 42.059 0.045 0.000 0.891 337 L HN 0.245 nan 8.230 nan 0.000 0.431 338 F N -0.514 119.589 119.950 0.256 0.000 2.113 338 F HA -0.191 4.332 4.527 -0.006 0.000 0.297 338 F C 2.573 178.589 175.800 0.359 0.000 1.103 338 F CA 0.692 58.913 58.000 0.368 0.000 1.248 338 F CB -0.569 38.727 39.000 0.494 0.000 0.999 338 F HN 0.314 nan 8.300 nan 0.000 0.475 339 S N -0.437 115.501 115.700 0.396 0.000 2.603 339 S HA -0.080 4.392 4.470 0.002 0.000 0.229 339 S C 1.041 175.763 174.600 0.204 0.000 0.972 339 S CA 0.436 58.774 58.200 0.230 0.000 0.935 339 S CB -0.530 62.737 63.200 0.111 0.000 0.769 339 S HN 0.266 nan 8.310 nan 0.000 0.536 340 N N 1.253 120.124 118.700 0.285 0.000 2.449 340 N HA 0.279 5.020 4.740 0.002 0.000 0.191 340 N C -0.206 175.460 175.510 0.260 0.000 1.161 340 N CA 0.160 53.332 53.050 0.204 0.000 0.863 340 N CB -0.103 38.465 38.487 0.136 0.000 0.980 340 N HN 0.541 nan 8.380 nan 0.000 0.458 341 I N 0.473 121.299 120.570 0.427 0.000 2.371 341 I HA 0.063 4.234 4.170 0.002 0.000 0.290 341 I C 0.291 176.640 176.117 0.386 0.000 1.028 341 I CA -0.778 60.806 61.300 0.474 0.000 1.345 341 I CB 0.671 38.969 38.000 0.496 0.000 1.407 341 I HN 0.064 nan 8.210 nan 0.000 0.501 342 W N 6.901 128.364 121.300 0.272 0.000 2.347 342 W HA 0.250 4.912 4.660 0.003 0.000 0.333 342 W C 1.317 177.943 176.519 0.178 0.000 1.383 342 W CA 1.592 59.075 57.345 0.230 0.000 1.283 342 W CB 0.501 30.168 29.460 0.344 0.000 1.253 342 W HN 0.799 nan 8.180 nan 0.000 0.563 343 G N 2.909 111.703 108.800 -0.009 0.000 2.195 343 G HA2 -0.111 3.850 3.960 0.002 0.000 0.246 343 G HA3 -0.111 3.850 3.960 0.002 0.000 0.246 343 G C -0.210 174.711 174.900 0.034 0.000 0.984 343 G CA -0.159 44.993 45.100 0.087 0.000 0.633 343 G HN 1.259 nan 8.290 nan 0.000 0.525 344 A N -0.056 122.791 122.820 0.046 0.000 2.318 344 A HA 0.940 5.261 4.320 0.002 0.000 0.324 344 A C 0.595 178.150 177.584 -0.049 0.000 1.170 344 A CA 0.757 52.785 52.037 -0.015 0.000 0.810 344 A CB 1.500 20.569 19.000 0.116 0.000 1.198 344 A HN 1.686 nan 8.150 nan 0.000 0.484 345 G N -0.177 108.560 108.800 -0.105 0.000 3.209 345 G HA2 0.463 4.424 3.960 0.002 0.000 0.236 345 G HA3 0.463 4.424 3.960 0.002 0.000 0.236 345 G C 0.722 175.581 174.900 -0.067 0.000 1.329 345 G CA 0.519 45.570 45.100 -0.082 0.000 1.015 345 G HN 0.506 nan 8.290 nan 0.000 0.571 346 T N 0.811 115.332 114.554 -0.056 0.000 2.665 346 T HA -0.123 4.228 4.350 0.002 0.000 0.268 346 T C 2.427 177.093 174.700 -0.056 0.000 1.035 346 T CA 1.501 63.577 62.100 -0.040 0.000 1.151 346 T CB -0.138 68.704 68.868 -0.043 0.000 0.862 346 T HN 0.258 nan 8.240 nan 0.000 0.438 347 K N 0.869 121.219 120.400 -0.083 0.000 2.057 347 K HA -0.025 4.296 4.320 0.002 0.000 0.207 347 K C 2.541 179.044 176.600 -0.163 0.000 1.049 347 K CA 1.327 57.556 56.287 -0.096 0.000 0.931 347 K CB -1.081 31.364 32.500 -0.092 0.000 0.714 347 K HN 0.344 nan 8.250 nan 0.000 0.440 348 T N 1.453 115.846 114.554 -0.268 0.000 2.777 348 T HA -0.065 4.286 4.350 0.002 0.000 0.266 348 T C 1.990 176.342 174.700 -0.580 0.000 1.040 348 T CA 1.341 63.101 62.100 -0.566 0.000 1.141 348 T CB -0.191 68.227 68.868 -0.750 0.000 0.868 348 T HN 0.323 nan 8.240 nan 0.000 0.444 349 A N 1.515 124.219 122.820 -0.194 0.000 1.902 349 A HA -0.174 4.148 4.320 0.002 0.000 0.217 349 A C 2.277 180.044 177.584 0.304 0.000 1.181 349 A CA 1.518 53.702 52.037 0.245 0.000 0.623 349 A CB -0.649 18.521 19.000 0.283 0.000 0.818 349 A HN 0.536 nan 8.150 nan 0.000 0.443 350 Q N -1.351 118.517 119.800 0.114 0.000 2.119 350 Q HA -0.134 4.207 4.340 0.002 0.000 0.201 350 Q C 2.182 178.276 176.000 0.155 0.000 0.972 350 Q CA 1.503 57.382 55.803 0.126 0.000 0.847 350 Q CB -0.255 28.504 28.738 0.035 0.000 0.903 350 Q HN 0.805 nan 8.270 nan 0.000 0.433 351 M N -0.376 119.249 119.600 0.042 0.000 2.099 351 M HA -0.177 4.304 4.480 0.002 0.000 0.262 351 M C 1.293 177.688 176.300 0.157 0.000 1.067 351 M CA 1.500 56.816 55.300 0.026 0.000 1.124 351 M CB -0.052 32.488 32.600 -0.101 0.000 1.353 351 M HN 0.290 nan 8.290 nan 0.000 0.410 352 W N -0.148 121.246 121.300 0.157 0.000 2.342 352 W HA -0.224 4.433 4.660 -0.004 0.000 0.297 352 W C 2.311 178.934 176.519 0.174 0.000 1.213 352 W CA 1.129 58.583 57.345 0.183 0.000 1.251 352 W CB -1.585 28.014 29.460 0.231 0.000 1.136 352 W HN 0.388 nan 8.180 nan 0.000 0.526 353 Y N 1.342 121.922 120.300 0.467 0.000 2.145 353 Y HA -0.287 4.257 4.550 -0.010 0.000 0.286 353 Y C 2.858 178.813 175.900 0.092 0.000 1.145 353 Y CA 2.571 60.849 58.100 0.296 0.000 1.148 353 Y CB -0.703 37.878 38.460 0.201 0.000 0.981 353 Y HN -0.156 nan 8.280 nan 0.000 0.507 354 Q N 0.761 120.686 119.800 0.208 0.000 2.181 354 Q HA -0.248 4.093 4.340 0.002 0.000 0.205 354 Q C 1.577 177.518 176.000 -0.099 0.000 0.980 354 Q CA 1.972 57.815 55.803 0.066 0.000 0.862 354 Q CB -0.260 28.522 28.738 0.074 0.000 0.905 354 Q HN 0.678 nan 8.270 nan 0.000 0.429 355 Q N -1.290 118.390 119.800 -0.201 0.000 2.482 355 Q HA 0.085 4.426 4.340 0.002 0.000 0.209 355 Q C 0.753 176.398 176.000 -0.592 0.000 0.961 355 Q CA 0.485 56.032 55.803 -0.427 0.000 0.945 355 Q CB 0.206 28.570 28.738 -0.623 0.000 1.012 355 Q HN 0.603 nan 8.270 nan 0.000 0.515 356 G N 0.510 109.052 108.800 -0.429 0.000 2.157 356 G HA2 -0.264 3.697 3.960 0.002 0.000 0.239 356 G HA3 -0.264 3.697 3.960 0.002 0.000 0.239 356 G C -0.078 174.735 174.900 -0.145 0.000 0.982 356 G CA -0.490 44.421 45.100 -0.315 0.000 0.650 356 G HN 0.359 nan 8.290 nan 0.000 0.527 357 F N 0.240 120.192 119.950 0.003 0.000 2.412 357 F HA 0.581 5.125 4.527 0.029 0.000 0.348 357 F C 1.674 177.612 175.800 0.229 0.000 1.102 357 F CA -0.934 57.122 58.000 0.093 0.000 1.196 357 F CB 0.856 39.876 39.000 0.033 0.000 1.144 357 F HN -0.135 nan 8.300 nan 0.000 0.541 358 R N 0.617 121.355 120.500 0.397 0.000 2.556 358 R HA 0.135 4.477 4.340 0.002 0.000 0.276 358 R C -0.301 176.114 176.300 0.191 0.000 0.931 358 R CA 0.205 56.426 56.100 0.202 0.000 1.061 358 R CB 0.727 31.058 30.300 0.051 0.000 1.432 358 R HN 0.664 nan 8.270 nan 0.000 0.547 359 S N -1.227 114.646 115.700 0.288 0.000 2.651 359 S HA 0.414 4.886 4.470 0.002 0.000 0.279 359 S C 0.894 175.576 174.600 0.135 0.000 1.148 359 S CA -0.830 57.477 58.200 0.178 0.000 0.837 359 S CB 1.372 64.596 63.200 0.039 0.000 1.138 359 S HN -0.034 nan 8.310 nan 0.000 0.478 360 L N 0.378 121.601 121.223 0.000 0.000 2.201 360 L HA -0.014 4.328 4.340 0.002 0.000 0.212 360 L C 2.695 179.418 176.870 -0.245 0.000 1.105 360 L CA 1.625 56.353 54.840 -0.187 0.000 0.775 360 L CB -0.565 41.315 42.059 -0.299 0.000 0.913 360 L HN 0.850 nan 8.230 nan 0.000 0.440 361 E N 0.752 120.849 120.200 -0.173 0.000 2.106 361 E HA -0.212 4.139 4.350 0.002 0.000 0.192 361 E C 1.646 178.100 176.600 -0.244 0.000 0.984 361 E CA 1.407 57.700 56.400 -0.180 0.000 0.806 361 E CB -0.021 29.609 29.700 -0.117 0.000 0.750 361 E HN 0.317 nan 8.360 nan 0.000 0.458 362 D N 0.036 120.290 120.400 -0.242 0.000 2.117 362 D HA -0.145 4.496 4.640 0.002 0.000 0.197 362 D C 1.852 177.698 176.300 -0.757 0.000 0.987 362 D CA 0.930 54.709 54.000 -0.369 0.000 0.829 362 D CB -0.122 40.568 40.800 -0.183 0.000 0.961 362 D HN 0.244 nan 8.370 nan 0.000 0.460 363 I N 0.686 120.789 120.570 -0.778 0.000 2.202 363 I HA -0.173 3.998 4.170 0.002 0.000 0.242 363 I C 2.439 178.133 176.117 -0.705 0.000 1.091 363 I CA 0.784 61.468 61.300 -1.027 0.000 1.368 363 I CB -0.860 36.514 38.000 -1.043 0.000 1.058 363 I HN 0.015 nan 8.210 nan 0.000 0.410 364 R N 1.454 121.675 120.500 -0.465 0.000 2.083 364 R HA -0.160 4.181 4.340 0.002 0.000 0.237 364 R C 2.443 178.564 176.300 -0.299 0.000 1.137 364 R CA 2.275 58.179 56.100 -0.327 0.000 0.951 364 R CB -0.399 29.752 30.300 -0.247 0.000 0.851 364 R HN 0.549 nan 8.270 nan 0.000 0.434 365 S N -1.143 114.372 115.700 -0.308 0.000 2.456 365 S HA 0.013 4.484 4.470 0.002 0.000 0.224 365 S C 1.730 176.174 174.600 -0.259 0.000 1.035 365 S CA 0.230 58.285 58.200 -0.241 0.000 0.940 365 S CB 0.227 63.315 63.200 -0.186 0.000 0.799 365 S HN 0.370 nan 8.310 nan 0.000 0.508 366 Q N 0.568 120.121 119.800 -0.413 0.000 2.431 366 Q HA 0.502 4.843 4.340 0.002 0.000 0.244 366 Q C 0.712 176.477 176.000 -0.391 0.000 0.880 366 Q CA 0.286 55.873 55.803 -0.359 0.000 0.954 366 Q CB 0.375 28.932 28.738 -0.301 0.000 1.105 366 Q HN 0.596 nan 8.270 nan 0.000 0.558 367 A N 1.284 123.639 122.820 -0.775 0.000 2.425 367 A HA 0.272 4.594 4.320 0.002 0.000 0.242 367 A C 0.043 177.536 177.584 -0.151 0.000 1.077 367 A CA -0.086 51.649 52.037 -0.504 0.000 0.781 367 A CB 0.652 18.993 19.000 -1.098 0.000 1.020 367 A HN 0.114 nan 8.150 nan 0.000 0.494 368 S N 1.345 117.113 115.700 0.113 0.000 2.465 368 S HA 0.546 5.017 4.470 0.002 0.000 0.279 368 S C -0.470 174.253 174.600 0.205 0.000 1.201 368 S CA -0.460 57.821 58.200 0.136 0.000 1.053 368 S CB -0.580 62.727 63.200 0.178 0.000 0.953 368 S HN 0.490 nan 8.310 nan 0.000 0.488 369 L N 4.390 125.682 121.223 0.115 0.000 2.346 369 L HA 0.511 4.852 4.340 0.002 0.000 0.274 369 L C 0.845 177.791 176.870 0.126 0.000 1.007 369 L CA -0.976 53.958 54.840 0.156 0.000 0.818 369 L CB 2.267 44.360 42.059 0.057 0.000 1.284 369 L HN 0.735 nan 8.230 nan 0.000 0.424 370 T N -2.578 112.069 114.554 0.154 0.000 2.788 370 T HA 0.116 4.468 4.350 0.002 0.000 0.287 370 T C 1.101 175.862 174.700 0.101 0.000 1.007 370 T CA -0.388 61.781 62.100 0.116 0.000 1.005 370 T CB 1.083 70.026 68.868 0.125 0.000 1.012 370 T HN 0.612 nan 8.240 nan 0.000 0.530 371 T N 0.811 115.413 114.554 0.080 0.000 2.788 371 T HA -0.133 4.218 4.350 0.002 0.000 0.268 371 T C 2.129 176.874 174.700 0.075 0.000 1.044 371 T CA 1.676 63.812 62.100 0.059 0.000 1.139 371 T CB -0.321 68.573 68.868 0.043 0.000 0.867 371 T HN 0.659 nan 8.240 nan 0.000 0.454 372 Q N 0.750 120.626 119.800 0.127 0.000 2.079 372 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 372 Q C 2.561 178.712 176.000 0.252 0.000 0.974 372 Q CA 1.187 57.101 55.803 0.185 0.000 0.840 372 Q CB -0.206 28.753 28.738 0.368 0.000 0.898 372 Q HN 0.579 nan 8.270 nan 0.000 0.430 373 Q N 0.197 120.152 119.800 0.259 0.000 2.170 373 Q HA -0.129 4.212 4.340 0.002 0.000 0.203 373 Q C 2.039 178.138 176.000 0.164 0.000 0.976 373 Q CA 1.300 57.267 55.803 0.274 0.000 0.858 373 Q CB -0.152 28.771 28.738 0.308 0.000 0.907 373 Q HN 0.388 nan 8.270 nan 0.000 0.433 374 A N 0.450 123.322 122.820 0.086 0.000 1.969 374 A HA -0.128 4.193 4.320 0.002 0.000 0.218 374 A C 1.961 179.515 177.584 -0.050 0.000 1.169 374 A CA 0.931 52.966 52.037 -0.003 0.000 0.635 374 A CB -0.406 18.582 19.000 -0.021 0.000 0.810 374 A HN 0.303 nan 8.150 nan 0.000 0.445 375 I N -0.486 120.075 120.570 -0.017 0.000 2.286 375 I HA -0.136 4.035 4.170 0.002 0.000 0.245 375 I C 2.701 178.772 176.117 -0.078 0.000 1.104 375 I CA 0.981 62.239 61.300 -0.070 0.000 1.397 375 I CB -0.568 37.429 38.000 -0.005 0.000 1.072 375 I HN 0.379 nan 8.210 nan 0.000 0.417 376 G N 1.175 110.043 108.800 0.113 0.000 2.440 376 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 376 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 376 G C 1.646 176.578 174.900 0.053 0.000 1.154 376 G CA 0.664 45.892 45.100 0.214 0.000 0.767 376 G HN 0.240 nan 8.290 nan 0.000 0.552 377 L N 0.818 122.072 121.223 0.052 0.000 2.056 377 L HA 0.096 4.437 4.340 0.002 0.000 0.207 377 L C 2.632 179.430 176.870 -0.120 0.000 1.078 377 L CA 2.392 57.240 54.840 0.012 0.000 0.749 377 L CB -0.546 41.472 42.059 -0.069 0.000 0.901 377 L HN 0.266 nan 8.230 nan 0.000 0.433 378 K N -1.703 118.533 120.400 -0.273 0.000 2.211 378 K HA -0.182 4.140 4.320 0.002 0.000 0.204 378 K C 0.657 176.901 176.600 -0.593 0.000 1.047 378 K CA 1.368 57.383 56.287 -0.454 0.000 0.935 378 K CB -0.067 32.061 32.500 -0.619 0.000 0.728 378 K HN 0.511 nan 8.250 nan 0.000 0.452 379 H N -1.185 117.622 119.070 -0.438 0.000 2.475 379 H HA 0.012 4.569 4.556 0.002 0.000 0.276 379 H C 0.373 175.377 175.328 -0.540 0.000 1.126 379 H CA -0.346 55.315 56.048 -0.645 0.000 1.023 379 H CB -0.061 28.929 29.762 -1.287 0.000 1.669 379 H HN 0.220 nan 8.280 nan 0.000 0.573 380 Y N 2.090 122.241 120.300 -0.248 0.000 2.030 380 Y HA -0.372 4.179 4.550 0.002 0.000 0.272 380 Y C 2.376 178.288 175.900 0.020 0.000 1.185 380 Y CA 2.346 60.401 58.100 -0.075 0.000 1.120 380 Y CB -0.068 38.373 38.460 -0.031 0.000 0.955 380 Y HN 0.091 nan 8.280 nan 0.000 0.495 381 S N 0.024 115.810 115.700 0.144 0.000 2.356 381 S HA -0.208 4.263 4.470 0.002 0.000 0.223 381 S C 1.594 176.237 174.600 0.070 0.000 1.032 381 S CA 1.374 59.633 58.200 0.099 0.000 1.005 381 S CB -0.518 62.760 63.200 0.131 0.000 0.867 381 S HN 0.531 nan 8.310 nan 0.000 0.449 382 D N 0.865 121.321 120.400 0.093 0.000 2.133 382 D HA -0.080 4.561 4.640 0.002 0.000 0.195 382 D C 1.404 177.884 176.300 0.299 0.000 0.997 382 D CA 0.936 55.037 54.000 0.168 0.000 0.840 382 D CB -0.343 40.567 40.800 0.184 0.000 0.947 382 D HN 0.292 nan 8.370 nan 0.000 0.452 383 F N 0.216 120.178 119.950 0.021 0.000 2.546 383 F HA 0.033 4.560 4.527 0.001 0.000 0.298 383 F C 2.088 177.872 175.800 -0.027 0.000 1.120 383 F CA 0.258 58.267 58.000 0.014 0.000 1.456 383 F CB -0.599 38.437 39.000 0.060 0.000 1.088 383 F HN 0.019 nan 8.300 nan 0.000 0.572 384 L N -1.323 119.965 121.223 0.109 0.000 2.554 384 L HA 0.093 4.434 4.340 0.002 0.000 0.225 384 L C 0.784 177.682 176.870 0.047 0.000 1.104 384 L CA 0.148 55.003 54.840 0.025 0.000 0.866 384 L CB -0.039 41.987 42.059 -0.055 0.000 1.047 384 L HN -0.198 nan 8.230 nan 0.000 0.468 385 E N 1.153 121.398 120.200 0.075 0.000 2.319 385 E HA 0.349 4.701 4.350 0.002 0.000 0.268 385 E C -0.340 176.294 176.600 0.056 0.000 1.050 385 E CA -0.200 56.238 56.400 0.064 0.000 0.878 385 E CB 1.459 31.203 29.700 0.074 0.000 1.066 385 E HN 0.125 nan 8.360 nan 0.000 0.406 386 R N 1.279 121.805 120.500 0.043 0.000 2.604 386 R HA 0.498 4.839 4.340 0.002 0.000 0.287 386 R C 0.346 176.669 176.300 0.039 0.000 0.970 386 R CA -0.612 55.509 56.100 0.035 0.000 0.946 386 R CB 1.440 31.756 30.300 0.028 0.000 1.127 386 R HN 0.491 nan 8.270 nan 0.000 0.473 387 M N 0.401 120.024 119.600 0.039 0.000 2.528 387 M HA 0.597 5.078 4.480 0.002 0.000 0.318 387 M C -2.531 173.796 176.300 0.046 0.000 1.195 387 M CA -2.271 53.055 55.300 0.043 0.000 1.000 387 M CB 1.666 34.293 32.600 0.046 0.000 1.615 387 M HN 0.128 nan 8.290 nan 0.000 0.469 388 P HA 0.136 nan 4.420 nan 0.000 0.271 388 P C -0.022 177.318 177.300 0.066 0.000 1.216 388 P CA -0.205 62.921 63.100 0.044 0.000 0.776 388 P CB 0.603 32.327 31.700 0.038 0.000 0.881 389 R N 3.151 123.687 120.500 0.061 0.000 2.133 389 R HA -0.277 4.064 4.340 0.002 0.000 0.247 389 R C 2.078 178.475 176.300 0.162 0.000 1.151 389 R CA 2.486 58.647 56.100 0.101 0.000 0.971 389 R CB -0.721 29.577 30.300 -0.004 0.000 0.866 389 R HN 0.577 nan 8.270 nan 0.000 0.447 390 E N 1.113 121.372 120.200 0.098 0.000 2.110 390 E HA -0.259 4.093 4.350 0.002 0.000 0.193 390 E C 1.645 178.302 176.600 0.096 0.000 0.988 390 E CA 1.556 58.014 56.400 0.096 0.000 0.804 390 E CB -0.660 29.074 29.700 0.056 0.000 0.745 390 E HN 0.774 nan 8.360 nan 0.000 0.458 391 E N -0.482 119.768 120.200 0.082 0.000 2.150 391 E HA 0.011 4.362 4.350 0.002 0.000 0.193 391 E C 2.322 178.965 176.600 0.072 0.000 0.985 391 E CA 0.849 57.290 56.400 0.070 0.000 0.814 391 E CB -0.220 29.516 29.700 0.060 0.000 0.752 391 E HN 0.490 nan 8.360 nan 0.000 0.466 392 A N 0.306 123.184 122.820 0.096 0.000 1.902 392 A HA -0.171 4.151 4.320 0.002 0.000 0.217 392 A C 2.358 179.902 177.584 -0.067 0.000 1.181 392 A CA 1.955 54.017 52.037 0.042 0.000 0.623 392 A CB -0.940 18.152 19.000 0.153 0.000 0.818 392 A HN 0.330 nan 8.150 nan 0.000 0.443 393 T N 0.212 114.796 114.554 0.050 0.000 2.684 393 T HA -0.165 4.186 4.350 0.002 0.000 0.267 393 T C 1.737 176.421 174.700 -0.028 0.000 1.036 393 T CA 1.701 63.802 62.100 0.002 0.000 1.148 393 T CB -0.341 68.615 68.868 0.148 0.000 0.863 393 T HN 0.671 nan 8.240 nan 0.000 0.436 394 E N 0.532 120.738 120.200 0.010 0.000 2.118 394 E HA -0.097 4.255 4.350 0.002 0.000 0.195 394 E C 2.184 178.769 176.600 -0.024 0.000 0.992 394 E CA 0.992 57.390 56.400 -0.004 0.000 0.804 394 E CB -0.315 29.399 29.700 0.023 0.000 0.741 394 E HN 0.491 nan 8.360 nan 0.000 0.458 395 I N 1.045 121.629 120.570 0.024 0.000 2.252 395 I HA -0.212 3.959 4.170 0.002 0.000 0.245 395 I C 2.732 178.850 176.117 0.002 0.000 1.102 395 I CA 0.813 62.172 61.300 0.097 0.000 1.385 395 I CB -0.179 37.931 38.000 0.182 0.000 1.064 395 I HN 0.093 nan 8.210 nan 0.000 0.414 396 E N 0.866 121.024 120.200 -0.069 0.000 2.051 396 E HA -0.234 4.117 4.350 0.002 0.000 0.192 396 E C 2.193 178.740 176.600 -0.089 0.000 0.991 396 E CA 1.614 57.953 56.400 -0.100 0.000 0.799 396 E CB -0.004 29.566 29.700 -0.216 0.000 0.748 396 E HN 0.406 nan 8.360 nan 0.000 0.449 397 Q N -0.517 119.226 119.800 -0.094 0.000 2.170 397 Q HA -0.091 4.251 4.340 0.002 0.000 0.203 397 Q C 2.400 178.320 176.000 -0.133 0.000 0.976 397 Q CA 1.623 57.371 55.803 -0.091 0.000 0.858 397 Q CB -0.939 27.757 28.738 -0.070 0.000 0.907 397 Q HN 0.511 nan 8.270 nan 0.000 0.433 398 T N 0.424 114.851 114.554 -0.211 0.000 2.777 398 T HA -0.101 4.250 4.350 0.002 0.000 0.266 398 T C 1.948 176.476 174.700 -0.286 0.000 1.040 398 T CA 1.438 63.315 62.100 -0.372 0.000 1.141 398 T CB -0.281 68.078 68.868 -0.848 0.000 0.868 398 T HN 0.283 nan 8.240 nan 0.000 0.444 399 V N 1.359 121.170 119.914 -0.173 0.000 2.323 399 V HA -0.173 3.949 4.120 0.002 0.000 0.244 399 V C 2.633 178.705 176.094 -0.036 0.000 1.041 399 V CA 1.752 64.024 62.300 -0.047 0.000 1.025 399 V CB -0.687 31.165 31.823 0.047 0.000 0.656 399 V HN 0.468 nan 8.190 nan 0.000 0.451 400 Q N 0.366 120.134 119.800 -0.053 0.000 2.045 400 Q HA -0.291 4.050 4.340 0.002 0.000 0.206 400 Q C 2.312 178.274 176.000 -0.063 0.000 0.991 400 Q CA 2.217 57.985 55.803 -0.058 0.000 0.851 400 Q CB -0.139 28.562 28.738 -0.061 0.000 0.911 400 Q HN 0.592 nan 8.270 nan 0.000 0.418 401 K N -0.092 120.267 120.400 -0.068 0.000 2.044 401 K HA -0.181 4.140 4.320 0.002 0.000 0.210 401 K C 2.112 178.699 176.600 -0.022 0.000 1.049 401 K CA 1.324 57.577 56.287 -0.057 0.000 0.927 401 K CB -0.283 32.176 32.500 -0.070 0.000 0.713 401 K HN 0.319 nan 8.250 nan 0.000 0.443 402 A N 1.343 124.159 122.820 -0.007 0.000 1.933 402 A HA -0.100 4.221 4.320 0.002 0.000 0.218 402 A C 2.333 180.048 177.584 0.218 0.000 1.175 402 A CA 1.799 53.883 52.037 0.077 0.000 0.628 402 A CB -0.575 18.455 19.000 0.050 0.000 0.814 402 A HN 0.354 nan 8.150 nan 0.000 0.444 403 A N -0.573 122.310 122.820 0.105 0.000 1.872 403 A HA -0.151 4.170 4.320 0.002 0.000 0.214 403 A C 2.037 179.380 177.584 -0.402 0.000 1.187 403 A CA 1.409 53.422 52.037 -0.039 0.000 0.614 403 A CB -0.538 18.409 19.000 -0.088 0.000 0.826 403 A HN 0.613 nan 8.150 nan 0.000 0.442 404 Q N -0.433 119.237 119.800 -0.216 0.000 2.436 404 Q HA 0.073 4.415 4.340 0.002 0.000 0.209 404 Q C 2.101 178.011 176.000 -0.150 0.000 0.965 404 Q CA 0.619 56.291 55.803 -0.219 0.000 0.910 404 Q CB -0.287 28.366 28.738 -0.140 0.000 0.980 404 Q HN 0.688 nan 8.270 nan 0.000 0.491 405 A N 1.031 123.826 122.820 -0.043 0.000 1.930 405 A HA -0.141 4.181 4.320 0.002 0.000 0.217 405 A C 1.595 179.256 177.584 0.128 0.000 1.175 405 A CA 1.106 53.182 52.037 0.066 0.000 0.627 405 A CB -0.431 18.651 19.000 0.137 0.000 0.815 405 A HN 0.540 nan 8.150 nan 0.000 0.443 406 F N -2.694 117.244 119.950 -0.020 0.000 2.721 406 F HA 0.433 4.962 4.527 0.002 0.000 0.301 406 F C 0.092 175.889 175.800 -0.005 0.000 1.096 406 F CA -0.486 57.507 58.000 -0.013 0.000 1.308 406 F CB 0.083 39.075 39.000 -0.014 0.000 1.086 406 F HN 0.140 nan 8.300 nan 0.000 0.587 407 N N 0.751 119.187 118.700 -0.439 0.000 2.969 407 N HA -0.000 4.741 4.740 0.002 0.000 0.230 407 N C 0.473 175.828 175.510 -0.258 0.000 1.397 407 N CA 0.697 53.564 53.050 -0.304 0.000 0.762 407 N CB 0.841 39.116 38.487 -0.353 0.000 1.495 407 N HN 0.114 nan 8.380 nan 0.000 0.583 408 S N -0.199 115.410 115.700 -0.153 0.000 2.493 408 S HA -0.083 4.389 4.470 0.002 0.000 0.243 408 S C 1.735 176.235 174.600 -0.167 0.000 0.991 408 S CA 1.266 59.382 58.200 -0.139 0.000 0.957 408 S CB -0.169 62.978 63.200 -0.087 0.000 0.756 408 S HN 0.483 nan 8.310 nan 0.000 0.521 409 G N 0.975 109.679 108.800 -0.160 0.000 2.551 409 G HA2 0.242 4.203 3.960 0.002 0.000 0.216 409 G HA3 0.242 4.203 3.960 0.002 0.000 0.216 409 G C 0.478 174.963 174.900 -0.692 0.000 1.137 409 G CA -0.358 44.546 45.100 -0.328 0.000 0.798 409 G HN 0.498 nan 8.290 nan 0.000 0.536 410 L N 0.834 121.775 121.223 -0.469 0.000 2.525 410 L HA 0.136 4.478 4.340 0.002 0.000 0.278 410 L C -0.039 176.635 176.870 -0.327 0.000 1.218 410 L CA -0.524 54.078 54.840 -0.397 0.000 0.878 410 L CB 0.800 42.693 42.059 -0.276 0.000 1.127 410 L HN 0.077 nan 8.230 nan 0.000 0.492 411 L N 4.381 125.425 121.223 -0.299 0.000 2.287 411 L HA 0.420 4.761 4.340 0.002 0.000 0.287 411 L C -0.761 176.031 176.870 -0.130 0.000 1.022 411 L CA 0.058 54.766 54.840 -0.220 0.000 0.814 411 L CB 1.097 42.988 42.059 -0.281 0.000 1.217 411 L HN 0.583 nan 8.230 nan 0.000 0.420 412 C N 4.646 123.904 119.300 -0.070 0.000 2.369 412 C HA 0.814 5.275 4.460 0.002 0.000 0.322 412 C C -0.395 174.617 174.990 0.036 0.000 1.258 412 C CA -0.944 58.067 59.018 -0.013 0.000 1.487 412 C CB 1.185 28.907 27.740 -0.029 0.000 2.165 412 C HN 0.605 nan 8.230 nan 0.000 0.483 413 V N 2.723 122.694 119.914 0.096 0.000 2.577 413 V HA 0.702 4.823 4.120 0.002 0.000 0.303 413 V C 0.255 176.406 176.094 0.095 0.000 1.042 413 V CA -0.439 61.934 62.300 0.121 0.000 0.872 413 V CB 1.729 33.683 31.823 0.219 0.000 0.998 413 V HN 1.037 nan 8.190 nan 0.000 0.423 414 A N 3.379 126.204 122.820 0.008 0.000 2.354 414 A HA 0.577 4.899 4.320 0.002 0.000 0.281 414 A C 0.280 177.884 177.584 0.033 0.000 1.174 414 A CA -0.070 51.904 52.037 -0.106 0.000 0.828 414 A CB 0.012 18.688 19.000 -0.540 0.000 1.099 414 A HN 0.939 nan 8.150 nan 0.000 0.516 415 C N 1.331 120.607 119.300 -0.041 0.000 3.036 415 C HA 0.916 5.377 4.460 0.002 0.000 0.227 415 C C 1.842 176.745 174.990 -0.144 0.000 2.998 415 C CA 0.490 59.471 59.018 -0.062 0.000 1.926 415 C CB -0.328 27.362 27.740 -0.083 0.000 3.074 415 C HN 1.721 nan 8.230 nan 0.000 0.408 416 G N 1.159 109.794 108.800 -0.275 0.000 2.581 416 G HA2 -0.326 3.636 3.960 0.002 0.000 0.291 416 G HA3 -0.326 3.636 3.960 0.002 0.000 0.291 416 G C 1.071 175.913 174.900 -0.096 0.000 1.277 416 G CA 1.394 46.351 45.100 -0.238 0.000 0.959 416 G HN 1.560 nan 8.290 nan 0.000 0.554 417 S N -1.353 114.307 115.700 -0.068 0.000 2.419 417 S HA -0.184 4.287 4.470 0.002 0.000 0.235 417 S C 1.965 176.566 174.600 0.001 0.000 1.019 417 S CA 2.204 60.386 58.200 -0.030 0.000 0.982 417 S CB -0.407 62.782 63.200 -0.018 0.000 0.789 417 S HN 1.014 nan 8.310 nan 0.000 0.490 418 Y N 2.562 122.811 120.300 -0.085 0.000 2.114 418 Y HA -0.061 4.490 4.550 0.002 0.000 0.284 418 Y C 2.817 178.685 175.900 -0.053 0.000 1.143 418 Y CA 1.920 59.985 58.100 -0.059 0.000 1.135 418 Y CB -0.347 38.079 38.460 -0.056 0.000 0.980 418 Y HN 0.175 nan 8.280 nan 0.000 0.499 419 R N 0.386 120.965 120.500 0.131 0.000 2.148 419 R HA -0.068 4.273 4.340 0.002 0.000 0.227 419 R C 1.845 178.108 176.300 -0.061 0.000 1.103 419 R CA 1.002 57.130 56.100 0.046 0.000 0.983 419 R CB -0.104 30.240 30.300 0.073 0.000 0.874 419 R HN 0.314 nan 8.270 nan 0.000 0.451 420 R N -0.511 119.942 120.500 -0.078 0.000 2.323 420 R HA 0.063 4.405 4.340 0.002 0.000 0.198 420 R C 0.650 176.886 176.300 -0.107 0.000 0.988 420 R CA 0.644 56.684 56.100 -0.099 0.000 1.041 420 R CB 0.355 30.598 30.300 -0.094 0.000 0.926 420 R HN 0.454 nan 8.270 nan 0.000 0.476 421 G N 1.961 110.672 108.800 -0.148 0.000 2.160 421 G HA2 -0.246 3.716 3.960 0.002 0.000 0.244 421 G HA3 -0.246 3.716 3.960 0.002 0.000 0.244 421 G C -0.184 174.634 174.900 -0.136 0.000 1.022 421 G CA -0.108 44.892 45.100 -0.168 0.000 0.741 421 G HN 0.088 nan 8.290 nan 0.000 0.508 422 K N -0.108 120.221 120.400 -0.118 0.000 2.237 422 K HA 0.630 4.951 4.320 0.002 0.000 0.270 422 K C 1.558 178.112 176.600 -0.077 0.000 1.015 422 K CA 0.146 56.390 56.287 -0.073 0.000 0.949 422 K CB 0.961 33.437 32.500 -0.041 0.000 0.976 422 K HN 0.424 nan 8.250 nan 0.000 0.472 423 A N 1.612 124.405 122.820 -0.047 0.000 1.968 423 A HA -0.067 4.254 4.320 0.002 0.000 0.217 423 A C 0.927 178.505 177.584 -0.012 0.000 1.169 423 A CA 1.661 53.678 52.037 -0.034 0.000 0.638 423 A CB -0.285 18.703 19.000 -0.021 0.000 0.812 423 A HN 0.786 nan 8.150 nan 0.000 0.446 424 T N -4.447 110.107 114.554 -0.001 0.000 2.906 424 T HA 0.582 4.933 4.350 0.002 0.000 0.295 424 T C -0.851 173.864 174.700 0.025 0.000 1.075 424 T CA -0.858 61.254 62.100 0.019 0.000 1.005 424 T CB 1.566 70.445 68.868 0.019 0.000 1.136 424 T HN 0.220 nan 8.240 nan 0.000 0.498 425 C N 1.257 120.581 119.300 0.040 0.000 2.547 425 C HA 0.787 5.249 4.460 0.002 0.000 0.313 425 C C 1.929 176.931 174.990 0.020 0.000 1.191 425 C CA -0.345 58.695 59.018 0.037 0.000 1.474 425 C CB 1.087 28.872 27.740 0.074 0.000 2.081 425 C HN 1.208 nan 8.230 nan 0.000 0.476 426 G N 1.399 110.201 108.800 0.004 0.000 2.404 426 G HA2 0.052 4.014 3.960 0.002 0.000 0.215 426 G HA3 0.052 4.014 3.960 0.002 0.000 0.215 426 G C 0.254 175.141 174.900 -0.022 0.000 1.174 426 G CA 1.556 46.653 45.100 -0.005 0.000 0.780 426 G HN 0.878 nan 8.290 nan 0.000 0.537 427 D N -1.818 118.562 120.400 -0.034 0.000 2.798 427 D HA 0.464 5.105 4.640 0.002 0.000 0.308 427 D C -1.148 175.127 176.300 -0.041 0.000 1.187 427 D CA -0.828 53.143 54.000 -0.049 0.000 1.033 427 D CB 1.363 42.124 40.800 -0.066 0.000 1.445 427 D HN -0.017 nan 8.370 nan 0.000 0.550 428 V N 0.523 120.412 119.914 -0.042 0.000 2.444 428 V HA 0.358 4.479 4.120 0.002 0.000 0.294 428 V C -1.073 174.980 176.094 -0.069 0.000 1.022 428 V CA -0.804 61.462 62.300 -0.057 0.000 0.850 428 V CB 1.530 33.338 31.823 -0.026 0.000 0.992 428 V HN 0.452 nan 8.190 nan 0.000 0.426 429 D N 4.196 124.486 120.400 -0.183 0.000 2.427 429 D HA 0.397 5.038 4.640 0.002 0.000 0.226 429 D C -0.581 175.662 176.300 -0.094 0.000 1.076 429 D CA -0.097 53.709 54.000 -0.323 0.000 0.849 429 D CB 2.375 42.531 40.800 -1.073 0.000 1.052 429 D HN 0.258 nan 8.370 nan 0.000 0.515 430 V N 3.291 123.344 119.914 0.232 0.000 2.370 430 V HA 0.303 4.424 4.120 0.002 0.000 0.283 430 V C 0.294 176.643 176.094 0.425 0.000 1.023 430 V CA -0.873 61.578 62.300 0.252 0.000 0.857 430 V CB 2.027 33.949 31.823 0.165 0.000 0.985 430 V HN 0.400 nan 8.190 nan 0.000 0.443 431 L N 6.625 128.068 121.223 0.368 0.000 2.282 431 L HA 0.657 4.998 4.340 0.002 0.000 0.288 431 L C -0.870 176.099 176.870 0.166 0.000 1.033 431 L CA -0.256 54.771 54.840 0.310 0.000 0.807 431 L CB 0.948 43.245 42.059 0.395 0.000 1.209 431 L HN 0.562 nan 8.230 nan 0.000 0.423 432 I N 4.644 125.265 120.570 0.085 0.000 2.465 432 I HA 0.493 4.664 4.170 0.002 0.000 0.291 432 I C -0.175 175.928 176.117 -0.024 0.000 1.014 432 I CA -0.229 61.069 61.300 -0.003 0.000 1.093 432 I CB 2.181 40.146 38.000 -0.057 0.000 1.267 432 I HN 0.585 nan 8.210 nan 0.000 0.431 433 T N 3.394 117.899 114.554 -0.081 0.000 2.731 433 T HA 0.413 4.764 4.350 0.002 0.000 0.300 433 T C -1.879 172.770 174.700 -0.086 0.000 1.283 433 T CA -0.453 61.603 62.100 -0.074 0.000 1.005 433 T CB 1.650 70.429 68.868 -0.147 0.000 1.420 433 T HN 0.577 nan 8.240 nan 0.000 0.503 434 H N 0.990 119.982 119.070 -0.130 0.000 2.782 434 H HA 0.381 4.939 4.556 0.002 0.000 0.347 434 H C -2.364 172.709 175.328 -0.424 0.000 1.038 434 H CA -1.776 54.146 56.048 -0.209 0.000 1.255 434 H CB 2.567 32.267 29.762 -0.103 0.000 1.623 434 H HN 0.297 nan 8.280 nan 0.000 0.525 435 P HA -0.131 nan 4.420 nan 0.000 0.221 435 P C 0.811 177.824 177.300 -0.479 0.000 1.145 435 P CA 1.214 63.624 63.100 -1.149 0.000 0.795 435 P CB 0.264 31.513 31.700 -0.753 0.000 0.775 436 D N -1.124 119.283 120.400 0.012 0.000 2.352 436 D HA 0.021 4.662 4.640 0.002 0.000 0.232 436 D C 1.356 177.622 176.300 -0.057 0.000 1.055 436 D CA 0.527 54.489 54.000 -0.064 0.000 0.891 436 D CB -1.395 39.314 40.800 -0.152 0.000 0.897 436 D HN 0.143 nan 8.370 nan 0.000 0.529 437 G N -0.471 108.322 108.800 -0.013 0.000 2.269 437 G HA2 -0.337 3.624 3.960 0.002 0.000 0.277 437 G HA3 -0.337 3.624 3.960 0.002 0.000 0.277 437 G C 1.037 176.020 174.900 0.139 0.000 1.008 437 G CA 1.311 46.462 45.100 0.085 0.000 0.774 437 G HN 0.899 nan 8.290 nan 0.000 0.511 438 R N -2.783 117.787 120.500 0.116 0.000 2.771 438 R HA 0.742 5.084 4.340 0.002 0.000 0.177 438 R C 2.280 178.572 176.300 -0.012 0.000 0.937 438 R CA 1.650 57.807 56.100 0.095 0.000 1.536 438 R CB -0.772 29.519 30.300 -0.014 0.000 1.696 438 R HN 1.643 nan 8.270 nan 0.000 0.550 439 S N 2.026 117.631 115.700 -0.159 0.000 2.803 439 S HA 0.011 4.483 4.470 0.002 0.000 0.226 439 S C 1.536 176.120 174.600 -0.026 0.000 0.962 439 S CA 0.917 58.985 58.200 -0.220 0.000 0.968 439 S CB -0.883 61.959 63.200 -0.595 0.000 0.786 439 S HN 0.838 nan 8.310 nan 0.000 0.527 440 H N -1.070 117.984 119.070 -0.027 0.000 2.582 440 H HA 0.234 4.791 4.556 0.002 0.000 0.269 440 H C 0.972 176.313 175.328 0.021 0.000 0.962 440 H CA 0.527 56.581 56.048 0.011 0.000 1.230 440 H CB -0.960 28.822 29.762 0.033 0.000 1.445 440 H HN 0.452 nan 8.280 nan 0.000 0.528 441 R N 1.722 121.827 120.500 -0.659 0.000 2.502 441 R HA 0.282 4.623 4.340 0.002 0.000 0.292 441 R C 1.425 177.654 176.300 -0.119 0.000 0.998 441 R CA 0.668 56.521 56.100 -0.412 0.000 1.056 441 R CB -1.767 28.311 30.300 -0.369 0.000 0.939 441 R HN 0.808 nan 8.270 nan 0.000 0.411 442 G N 1.833 110.622 108.800 -0.018 0.000 2.283 442 G HA2 -0.242 3.719 3.960 0.002 0.000 0.280 442 G HA3 -0.242 3.719 3.960 0.002 0.000 0.280 442 G C 0.727 175.673 174.900 0.077 0.000 1.029 442 G CA 1.063 46.194 45.100 0.053 0.000 0.840 442 G HN 1.875 nan 8.290 nan 0.000 0.505 443 I N -4.874 115.745 120.570 0.082 0.000 3.728 443 I HA 0.478 4.650 4.170 0.002 0.000 0.307 443 I C 1.938 178.115 176.117 0.100 0.000 1.276 443 I CA 0.045 61.429 61.300 0.141 0.000 1.285 443 I CB -0.289 37.816 38.000 0.176 0.000 1.038 443 I HN -0.025 nan 8.210 nan 0.000 0.445 444 F N 1.173 121.172 119.950 0.082 0.000 2.134 444 F HA -0.135 4.394 4.527 0.003 0.000 0.299 444 F C 2.853 178.641 175.800 -0.019 0.000 1.097 444 F CA 1.784 59.812 58.000 0.048 0.000 1.264 444 F CB -0.729 38.309 39.000 0.062 0.000 1.001 444 F HN 0.205 nan 8.300 nan 0.000 0.479 445 S N -0.217 115.584 115.700 0.168 0.000 2.368 445 S HA -0.226 4.245 4.470 0.002 0.000 0.225 445 S C 2.566 177.126 174.600 -0.067 0.000 1.030 445 S CA 1.685 59.911 58.200 0.043 0.000 0.999 445 S CB -0.264 62.950 63.200 0.022 0.000 0.844 445 S HN 0.367 nan 8.310 nan 0.000 0.459 446 R N 0.757 121.154 120.500 -0.171 0.000 2.066 446 R HA 0.145 4.486 4.340 0.002 0.000 0.232 446 R C 2.222 178.241 176.300 -0.468 0.000 1.131 446 R CA 1.643 57.471 56.100 -0.453 0.000 0.955 446 R CB -1.623 28.140 30.300 -0.896 0.000 0.851 446 R HN 0.492 nan 8.270 nan 0.000 0.432 447 L N 0.678 121.740 121.223 -0.269 0.000 1.994 447 L HA 0.000 4.342 4.340 0.002 0.000 0.208 447 L C 2.512 179.354 176.870 -0.047 0.000 1.071 447 L CA 1.789 56.600 54.840 -0.048 0.000 0.745 447 L CB -0.386 41.746 42.059 0.123 0.000 0.892 447 L HN 0.408 nan 8.230 nan 0.000 0.431 448 L N -0.317 120.880 121.223 -0.043 0.000 2.083 448 L HA -0.187 4.154 4.340 0.002 0.000 0.209 448 L C 2.699 179.527 176.870 -0.070 0.000 1.083 448 L CA 1.592 56.373 54.840 -0.098 0.000 0.752 448 L CB -1.754 40.226 42.059 -0.131 0.000 0.899 448 L HN 0.520 nan 8.230 nan 0.000 0.433 449 D N -0.902 119.453 120.400 -0.074 0.000 2.117 449 D HA -0.211 4.430 4.640 0.002 0.000 0.197 449 D C 2.318 178.585 176.300 -0.055 0.000 0.987 449 D CA 1.498 55.461 54.000 -0.063 0.000 0.829 449 D CB -0.467 40.282 40.800 -0.084 0.000 0.961 449 D HN 0.304 nan 8.370 nan 0.000 0.460 450 S N -0.658 114.994 115.700 -0.080 0.000 2.348 450 S HA -0.069 4.402 4.470 0.002 0.000 0.221 450 S C 2.214 176.816 174.600 0.002 0.000 1.033 450 S CA 1.198 59.368 58.200 -0.050 0.000 1.010 450 S CB -0.416 62.745 63.200 -0.066 0.000 0.891 450 S HN 0.528 nan 8.310 nan 0.000 0.442 451 L N 0.559 121.796 121.223 0.024 0.000 2.191 451 L HA -0.043 4.299 4.340 0.002 0.000 0.212 451 L C 2.849 179.790 176.870 0.118 0.000 1.103 451 L CA 1.165 56.067 54.840 0.102 0.000 0.769 451 L CB -0.377 41.779 42.059 0.161 0.000 0.908 451 L HN 0.285 nan 8.230 nan 0.000 0.438 452 R N -0.471 120.061 120.500 0.053 0.000 2.093 452 R HA -0.119 4.222 4.340 0.002 0.000 0.224 452 R C 2.699 179.025 176.300 0.044 0.000 1.101 452 R CA 1.278 57.406 56.100 0.048 0.000 0.979 452 R CB -0.498 29.813 30.300 0.019 0.000 0.877 452 R HN 0.423 nan 8.270 nan 0.000 0.441 453 Q N 1.829 121.645 119.800 0.027 0.000 2.181 453 Q HA -0.208 4.133 4.340 0.002 0.000 0.205 453 Q C 1.587 177.607 176.000 0.033 0.000 0.980 453 Q CA 1.972 57.787 55.803 0.020 0.000 0.862 453 Q CB -0.720 28.020 28.738 0.003 0.000 0.905 453 Q HN 0.784 nan 8.270 nan 0.000 0.429 454 E N -1.848 118.382 120.200 0.049 0.000 2.489 454 E HA 0.367 4.718 4.350 0.002 0.000 0.193 454 E C 1.244 177.898 176.600 0.090 0.000 1.057 454 E CA 0.208 56.642 56.400 0.057 0.000 0.866 454 E CB 0.034 29.761 29.700 0.044 0.000 0.916 454 E HN 0.661 nan 8.360 nan 0.000 0.500 455 G N 1.165 110.023 108.800 0.097 0.000 2.155 455 G HA2 -0.374 3.587 3.960 0.002 0.000 0.257 455 G HA3 -0.374 3.587 3.960 0.002 0.000 0.257 455 G C 0.301 175.288 174.900 0.144 0.000 0.983 455 G CA 0.372 45.530 45.100 0.098 0.000 0.676 455 G HN 0.410 nan 8.290 nan 0.000 0.528 456 F N 0.548 120.505 119.950 0.012 0.000 2.084 456 F HA 0.322 4.851 4.527 0.003 0.000 0.296 456 F C 1.559 177.378 175.800 0.032 0.000 1.111 456 F CA 0.851 58.859 58.000 0.012 0.000 1.224 456 F CB -0.105 38.900 39.000 0.008 0.000 0.991 456 F HN 0.152 nan 8.300 nan 0.000 0.471 457 L N 1.182 122.391 121.223 -0.022 0.000 2.367 457 L HA 0.156 4.497 4.340 0.002 0.000 0.275 457 L C 1.366 178.229 176.870 -0.011 0.000 1.129 457 L CA 0.369 55.160 54.840 -0.083 0.000 0.839 457 L CB 1.038 43.113 42.059 0.027 0.000 1.133 457 L HN 0.228 nan 8.230 nan 0.000 0.453 458 T N -2.673 111.883 114.554 0.003 0.000 2.969 458 T HA 0.247 4.598 4.350 0.002 0.000 0.250 458 T C 0.048 174.807 174.700 0.099 0.000 1.021 458 T CA -0.149 62.001 62.100 0.083 0.000 1.003 458 T CB 0.287 69.267 68.868 0.187 0.000 1.040 458 T HN 0.591 nan 8.240 nan 0.000 0.492 459 D N 0.574 121.027 120.400 0.089 0.000 2.717 459 D HA 0.477 5.118 4.640 0.002 0.000 0.223 459 D C -1.938 174.395 176.300 0.055 0.000 1.240 459 D CA -0.678 53.367 54.000 0.075 0.000 0.801 459 D CB 1.484 42.342 40.800 0.097 0.000 1.556 459 D HN -0.001 nan 8.370 nan 0.000 0.462 460 D N 1.200 121.619 120.400 0.031 0.000 2.278 460 D HA 0.360 5.001 4.640 0.002 0.000 0.245 460 D C 0.432 176.647 176.300 -0.142 0.000 1.052 460 D CA -0.434 53.560 54.000 -0.009 0.000 0.834 460 D CB 2.419 43.282 40.800 0.105 0.000 1.194 460 D HN 0.267 nan 8.370 nan 0.000 0.481 461 L N 0.545 121.579 121.223 -0.316 0.000 2.433 461 L HA 0.224 4.565 4.340 0.002 0.000 0.200 461 L C 0.294 177.051 176.870 -0.189 0.000 1.059 461 L CA 0.404 55.012 54.840 -0.386 0.000 0.835 461 L CB 0.503 42.010 42.059 -0.920 0.000 1.076 461 L HN 0.112 nan 8.230 nan 0.000 0.481 462 V N -0.348 119.440 119.914 -0.210 0.000 2.488 462 V HA 0.418 4.540 4.120 0.002 0.000 0.293 462 V C -0.857 175.159 176.094 -0.130 0.000 1.027 462 V CA -0.305 61.948 62.300 -0.078 0.000 0.862 462 V CB 1.582 33.421 31.823 0.027 0.000 1.008 462 V HN 0.157 nan 8.190 nan 0.000 0.428 463 S N 4.152 119.823 115.700 -0.050 0.000 2.357 463 S HA 0.226 4.697 4.470 0.002 0.000 0.209 463 S C -0.489 174.098 174.600 -0.022 0.000 0.981 463 S CA -0.463 57.730 58.200 -0.013 0.000 1.106 463 S CB 0.984 64.279 63.200 0.159 0.000 1.266 463 S HN 0.801 nan 8.310 nan 0.000 0.410 464 Q N 2.864 122.630 119.800 -0.057 0.000 3.159 464 Q HA 0.178 4.520 4.340 0.002 0.000 0.280 464 Q C 0.677 176.654 176.000 -0.038 0.000 1.403 464 Q CA 0.045 55.828 55.803 -0.034 0.000 0.957 464 Q CB 0.072 28.794 28.738 -0.027 0.000 1.729 464 Q HN 0.717 nan 8.270 nan 0.000 0.551 465 E N 0.531 120.718 120.200 -0.021 0.000 2.478 465 E HA -0.164 4.187 4.350 0.002 0.000 0.198 465 E C 0.586 177.191 176.600 0.009 0.000 1.046 465 E CA 0.538 56.935 56.400 -0.006 0.000 0.870 465 E CB 0.436 30.142 29.700 0.010 0.000 0.818 465 E HN 0.511 nan 8.360 nan 0.000 0.527 466 E N 0.431 120.635 120.200 0.008 0.000 2.299 466 E HA -0.027 4.325 4.350 0.002 0.000 0.193 466 E C 0.424 177.033 176.600 0.014 0.000 0.998 466 E CA 0.217 56.624 56.400 0.011 0.000 0.851 466 E CB 0.063 29.769 29.700 0.010 0.000 0.795 466 E HN 0.001 nan 8.360 nan 0.000 0.492 467 N N 0.433 119.141 118.700 0.013 0.000 2.434 467 N HA 0.103 4.844 4.740 0.002 0.000 0.272 467 N C 0.778 176.309 175.510 0.035 0.000 1.040 467 N CA 0.080 53.142 53.050 0.020 0.000 0.956 467 N CB 1.497 39.994 38.487 0.016 0.000 1.108 467 N HN 0.086 nan 8.380 nan 0.000 0.481 468 G N 1.578 110.402 108.800 0.040 0.000 2.650 468 G HA2 -0.107 3.855 3.960 0.002 0.000 0.214 468 G HA3 -0.107 3.855 3.960 0.002 0.000 0.214 468 G C 0.920 175.867 174.900 0.077 0.000 1.136 468 G CA 0.857 45.990 45.100 0.055 0.000 0.789 468 G HN 0.720 nan 8.290 nan 0.000 0.536 469 Q N 0.067 119.909 119.800 0.071 0.000 2.201 469 Q HA 0.395 4.736 4.340 0.002 0.000 0.217 469 Q C 0.873 176.943 176.000 0.116 0.000 0.860 469 Q CA -0.146 55.712 55.803 0.092 0.000 0.984 469 Q CB -0.404 28.373 28.738 0.065 0.000 1.095 469 Q HN 0.635 nan 8.270 nan 0.000 0.477 470 Q N 0.060 119.925 119.800 0.109 0.000 2.286 470 Q HA -0.016 4.325 4.340 0.002 0.000 0.290 470 Q C 0.346 176.449 176.000 0.172 0.000 1.049 470 Q CA 0.547 56.372 55.803 0.036 0.000 0.923 470 Q CB 0.580 29.238 28.738 -0.133 0.000 1.183 470 Q HN 0.686 nan 8.270 nan 0.000 0.383 471 Q N 2.615 122.489 119.800 0.123 0.000 2.394 471 Q HA 0.072 4.414 4.340 0.002 0.000 0.218 471 Q C -0.319 175.853 176.000 0.288 0.000 0.907 471 Q CA 0.596 56.555 55.803 0.259 0.000 0.919 471 Q CB 0.608 29.448 28.738 0.169 0.000 1.051 471 Q HN 0.562 nan 8.270 nan 0.000 0.538 472 K N -1.020 119.407 120.400 0.044 0.000 2.443 472 K HA 0.404 4.725 4.320 0.002 0.000 0.251 472 K C -1.726 174.813 176.600 -0.103 0.000 0.972 472 K CA -0.957 55.384 56.287 0.089 0.000 0.833 472 K CB 1.689 34.245 32.500 0.093 0.000 1.317 472 K HN -0.136 nan 8.250 nan 0.000 0.441 473 Y N 2.229 122.528 120.300 -0.002 0.000 2.329 473 Y HA 0.425 4.977 4.550 0.003 0.000 0.328 473 Y C -1.933 174.016 175.900 0.082 0.000 0.992 473 Y CA -0.925 57.159 58.100 -0.027 0.000 1.151 473 Y CB 1.322 39.840 38.460 0.096 0.000 1.150 473 Y HN 0.554 nan 8.280 nan 0.000 0.450 474 L N 7.158 127.969 121.223 -0.687 0.000 2.305 474 L HA 0.899 5.241 4.340 0.002 0.000 0.284 474 L C 0.262 176.567 176.870 -0.942 0.000 1.013 474 L CA -0.551 53.975 54.840 -0.522 0.000 0.819 474 L CB 1.436 43.404 42.059 -0.150 0.000 1.227 474 L HN 0.890 nan 8.230 nan 0.000 0.417 475 G N 2.355 110.721 108.800 -0.724 0.000 2.731 475 G HA2 0.691 4.652 3.960 0.002 0.000 0.309 475 G HA3 0.691 4.652 3.960 0.002 0.000 0.309 475 G C -1.696 173.071 174.900 -0.222 0.000 1.273 475 G CA -0.404 44.407 45.100 -0.481 0.000 0.798 475 G HN 0.218 nan 8.290 nan 0.000 0.509 476 V N -0.183 119.685 119.914 -0.076 0.000 2.709 476 V HA 0.650 4.772 4.120 0.002 0.000 0.308 476 V C 0.131 176.159 176.094 -0.110 0.000 1.062 476 V CA -0.615 61.643 62.300 -0.071 0.000 0.901 476 V CB 0.851 32.682 31.823 0.013 0.000 1.003 476 V HN 1.412 nan 8.190 nan 0.000 0.425 477 C N 3.274 122.433 119.300 -0.234 0.000 3.213 477 C HA 0.992 5.454 4.460 0.002 0.000 0.319 477 C C -0.682 174.043 174.990 -0.441 0.000 1.386 477 C CA -0.955 57.732 59.018 -0.553 0.000 1.494 477 C CB 2.098 29.116 27.740 -1.203 0.000 1.905 477 C HN 1.072 nan 8.230 nan 0.000 0.456 478 R N 1.027 121.224 120.500 -0.504 0.000 2.523 478 R HA 0.594 4.935 4.340 0.002 0.000 0.278 478 R C -1.521 174.756 176.300 -0.039 0.000 1.150 478 R CA -0.548 55.382 56.100 -0.284 0.000 0.987 478 R CB 1.069 31.102 30.300 -0.444 0.000 1.232 478 R HN 0.928 nan 8.270 nan 0.000 0.424 479 L N 4.853 126.132 121.223 0.092 0.000 2.464 479 L HA 0.368 4.710 4.340 0.002 0.000 0.264 479 L C -1.793 175.128 176.870 0.086 0.000 1.199 479 L CA -1.719 53.237 54.840 0.193 0.000 0.818 479 L CB 0.415 42.562 42.059 0.147 0.000 1.102 479 L HN 0.480 nan 8.230 nan 0.000 0.473 480 P HA 0.309 nan 4.420 nan 0.000 0.272 480 P C -0.142 177.173 177.300 0.026 0.000 1.240 480 P CA 0.154 63.282 63.100 0.046 0.000 0.791 480 P CB 0.720 32.446 31.700 0.043 0.000 0.978 481 G N 0.431 109.242 108.800 0.018 0.000 2.712 481 G HA2 -0.024 3.937 3.960 0.002 0.000 0.683 481 G HA3 -0.024 3.937 3.960 0.002 0.000 0.683 481 G C -2.877 172.029 174.900 0.009 0.000 1.320 481 G CA -0.789 44.320 45.100 0.014 0.000 0.847 481 G HN 0.592 nan 8.290 nan 0.000 0.553 482 P HA 0.501 nan 4.420 nan 0.000 0.278 482 P C 0.992 178.299 177.300 0.011 0.000 1.258 482 P CA 1.218 64.325 63.100 0.011 0.000 0.811 482 P CB 0.898 32.606 31.700 0.012 0.000 1.063 483 G N 0.401 109.209 108.800 0.012 0.000 2.153 483 G HA2 -0.195 3.766 3.960 0.002 0.000 0.252 483 G HA3 -0.195 3.766 3.960 0.002 0.000 0.252 483 G C 0.235 175.141 174.900 0.011 0.000 0.994 483 G CA -0.174 44.934 45.100 0.015 0.000 0.698 483 G HN 0.601 nan 8.290 nan 0.000 0.521 484 R N -0.101 120.398 120.500 -0.002 0.000 2.428 484 R HA 0.615 4.956 4.340 0.002 0.000 0.294 484 R C 0.431 176.706 176.300 -0.041 0.000 1.000 484 R CA -0.561 55.526 56.100 -0.020 0.000 0.960 484 R CB 0.852 31.130 30.300 -0.037 0.000 1.076 484 R HN 0.208 nan 8.270 nan 0.000 0.475 485 R N 1.073 121.553 120.500 -0.034 0.000 2.787 485 R HA 0.345 4.686 4.340 0.002 0.000 0.271 485 R C -0.308 175.938 176.300 -0.089 0.000 0.993 485 R CA -1.103 54.992 56.100 -0.009 0.000 0.993 485 R CB 0.472 30.805 30.300 0.054 0.000 1.155 485 R HN 0.553 nan 8.270 nan 0.000 0.486 486 H N 1.176 120.224 119.070 -0.036 0.000 2.764 486 H HA 0.260 4.817 4.556 0.003 0.000 0.341 486 H C 0.144 175.452 175.328 -0.033 0.000 1.072 486 H CA 0.418 56.393 56.048 -0.120 0.000 1.444 486 H CB 0.592 30.121 29.762 -0.389 0.000 1.458 486 H HN -0.059 nan 8.280 nan 0.000 0.572 487 R N 2.542 123.047 120.500 0.008 0.000 2.740 487 R HA 0.423 4.764 4.340 0.002 0.000 0.282 487 R C -0.123 176.124 176.300 -0.088 0.000 0.969 487 R CA -0.966 55.129 56.100 -0.009 0.000 0.918 487 R CB 1.643 31.930 30.300 -0.021 0.000 1.175 487 R HN 0.666 nan 8.270 nan 0.000 0.464 488 R N 1.058 121.451 120.500 -0.177 0.000 2.441 488 R HA 0.382 4.723 4.340 0.002 0.000 0.284 488 R C -0.302 175.924 176.300 -0.124 0.000 1.070 488 R CA -0.623 55.311 56.100 -0.277 0.000 1.047 488 R CB 0.582 30.630 30.300 -0.420 0.000 1.016 488 R HN 0.222 nan 8.270 nan 0.000 0.477 489 L N 1.976 123.148 121.223 -0.086 0.000 2.410 489 L HA 0.380 4.722 4.340 0.002 0.000 0.270 489 L C -1.462 175.456 176.870 0.079 0.000 0.983 489 L CA -0.401 54.464 54.840 0.042 0.000 0.822 489 L CB 1.984 44.121 42.059 0.131 0.000 1.285 489 L HN 0.486 nan 8.230 nan 0.000 0.409 490 D N 5.418 125.912 120.400 0.156 0.000 2.505 490 D HA 0.460 5.101 4.640 0.002 0.000 0.250 490 D C -1.211 175.355 176.300 0.444 0.000 1.164 490 D CA -0.036 54.124 54.000 0.266 0.000 0.870 490 D CB 1.095 42.061 40.800 0.276 0.000 1.160 490 D HN 0.522 nan 8.370 nan 0.000 0.549 491 I N 4.616 125.472 120.570 0.476 0.000 2.465 491 I HA 0.438 4.609 4.170 0.002 0.000 0.291 491 I C -0.005 176.394 176.117 0.470 0.000 1.014 491 I CA -1.067 60.532 61.300 0.498 0.000 1.093 491 I CB 1.938 40.253 38.000 0.525 0.000 1.267 491 I HN 0.322 nan 8.210 nan 0.000 0.431 492 I N 3.863 124.602 120.570 0.281 0.000 2.545 492 I HA 0.674 4.846 4.170 0.002 0.000 0.292 492 I C -1.149 175.043 176.117 0.125 0.000 1.040 492 I CA -0.931 60.481 61.300 0.187 0.000 1.068 492 I CB 2.088 39.957 38.000 -0.219 0.000 1.251 492 I HN 0.127 nan 8.210 nan 0.000 0.424 493 V N 6.322 126.321 119.914 0.142 0.000 2.384 493 V HA 0.591 4.713 4.120 0.002 0.000 0.287 493 V C 0.141 176.311 176.094 0.127 0.000 1.020 493 V CA -0.504 61.786 62.300 -0.017 0.000 0.850 493 V CB 1.608 33.230 31.823 -0.336 0.000 0.987 493 V HN 0.691 nan 8.190 nan 0.000 0.436 494 V N 3.770 123.734 119.914 0.083 0.000 3.001 494 V HA 0.796 4.918 4.120 0.002 0.000 0.314 494 V C -2.942 173.064 176.094 -0.148 0.000 1.099 494 V CA -3.001 59.336 62.300 0.062 0.000 0.989 494 V CB 2.312 34.180 31.823 0.074 0.000 1.040 494 V HN 0.634 nan 8.190 nan 0.000 0.434 495 P HA 0.241 nan 4.420 nan 0.000 0.276 495 P C -0.174 177.024 177.300 -0.170 0.000 1.230 495 P CA 0.020 62.759 63.100 -0.603 0.000 0.776 495 P CB 0.309 31.892 31.700 -0.194 0.000 0.888 496 Y N 2.999 123.143 120.300 -0.260 0.000 2.241 496 Y HA -0.283 4.269 4.550 0.002 0.000 0.286 496 Y C 2.246 178.173 175.900 0.044 0.000 1.166 496 Y CA 2.481 60.532 58.100 -0.081 0.000 1.203 496 Y CB -0.738 37.683 38.460 -0.066 0.000 0.977 496 Y HN 0.363 nan 8.280 nan 0.000 0.529 497 S N -0.801 114.928 115.700 0.048 0.000 2.469 497 S HA -0.163 4.309 4.470 0.002 0.000 0.238 497 S C 1.305 175.903 174.600 -0.003 0.000 0.998 497 S CA 1.444 59.653 58.200 0.014 0.000 0.957 497 S CB -0.372 62.858 63.200 0.049 0.000 0.764 497 S HN 0.686 nan 8.310 nan 0.000 0.514 498 E N -0.341 119.870 120.200 0.018 0.000 2.498 498 E HA 0.207 4.558 4.350 0.002 0.000 0.203 498 E C 0.905 177.543 176.600 0.063 0.000 1.013 498 E CA -0.370 56.055 56.400 0.042 0.000 0.927 498 E CB -0.140 29.610 29.700 0.082 0.000 1.012 498 E HN 0.464 nan 8.360 nan 0.000 0.482 499 F N 2.938 122.790 119.950 -0.163 0.000 2.087 499 F HA -0.304 4.224 4.527 0.002 0.000 0.299 499 F C 2.226 177.974 175.800 -0.086 0.000 1.100 499 F CA 1.756 59.661 58.000 -0.159 0.000 1.226 499 F CB -0.616 38.160 39.000 -0.374 0.000 0.983 499 F HN 0.030 nan 8.300 nan 0.000 0.479 500 A N -0.604 122.065 122.820 -0.252 0.000 1.865 500 A HA -0.237 4.084 4.320 0.002 0.000 0.217 500 A C 2.476 179.977 177.584 -0.139 0.000 1.191 500 A CA 1.942 53.806 52.037 -0.289 0.000 0.623 500 A CB -1.639 17.267 19.000 -0.156 0.000 0.826 500 A HN 0.560 nan 8.150 nan 0.000 0.444 501 C N -1.136 118.128 119.300 -0.060 0.000 2.440 501 C HA 0.119 4.581 4.460 0.002 0.000 0.278 501 C C 3.323 178.332 174.990 0.031 0.000 1.295 501 C CA 0.647 59.655 59.018 -0.016 0.000 1.738 501 C CB -1.324 26.406 27.740 -0.016 0.000 1.987 501 C HN 0.697 nan 8.230 nan 0.000 0.492 502 A N 0.132 122.974 122.820 0.035 0.000 1.898 502 A HA -0.123 4.198 4.320 0.002 0.000 0.216 502 A C 2.029 179.720 177.584 0.178 0.000 1.181 502 A CA 1.564 53.671 52.037 0.117 0.000 0.620 502 A CB -0.630 18.435 19.000 0.108 0.000 0.819 502 A HN 0.487 nan 8.150 nan 0.000 0.442 503 L N -0.735 120.518 121.223 0.051 0.000 2.017 503 L HA -0.108 4.233 4.340 0.002 0.000 0.208 503 L C 2.261 179.176 176.870 0.075 0.000 1.073 503 L CA 2.013 56.872 54.840 0.031 0.000 0.745 503 L CB -0.599 41.298 42.059 -0.271 0.000 0.894 503 L HN 0.361 nan 8.230 nan 0.000 0.432 504 L N -1.234 120.024 121.223 0.057 0.000 2.012 504 L HA -0.248 4.094 4.340 0.002 0.000 0.210 504 L C 2.446 179.404 176.870 0.147 0.000 1.073 504 L CA 2.229 57.128 54.840 0.097 0.000 0.748 504 L CB -1.079 41.025 42.059 0.075 0.000 0.891 504 L HN 0.534 nan 8.230 nan 0.000 0.431 505 Y N -0.624 119.711 120.300 0.059 0.000 2.114 505 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 505 Y C 2.270 178.290 175.900 0.201 0.000 1.143 505 Y CA 1.939 60.090 58.100 0.085 0.000 1.135 505 Y CB -1.073 37.403 38.460 0.026 0.000 0.980 505 Y HN 0.216 nan 8.280 nan 0.000 0.499 506 F N 0.216 119.934 119.950 -0.387 0.000 2.451 506 F HA -0.186 4.342 4.527 0.002 0.000 0.299 506 F C 1.909 177.570 175.800 -0.233 0.000 1.101 506 F CA 1.143 58.864 58.000 -0.464 0.000 1.436 506 F CB 0.119 39.031 39.000 -0.146 0.000 1.074 506 F HN 0.148 nan 8.300 nan 0.000 0.553 507 T N -0.468 114.077 114.554 -0.016 0.000 2.937 507 T HA 0.169 4.520 4.350 0.002 0.000 0.260 507 T C 1.195 175.834 174.700 -0.103 0.000 1.051 507 T CA 0.760 62.818 62.100 -0.070 0.000 1.141 507 T CB -0.510 68.338 68.868 -0.033 0.000 0.879 507 T HN 0.553 nan 8.240 nan 0.000 0.459 508 G N 1.636 110.401 108.800 -0.058 0.000 2.552 508 G HA2 -0.275 3.687 3.960 0.002 0.000 0.265 508 G HA3 -0.275 3.687 3.960 0.002 0.000 0.265 508 G C 0.373 175.229 174.900 -0.075 0.000 1.234 508 G CA -0.004 45.087 45.100 -0.014 0.000 0.944 508 G HN 1.028 nan 8.290 nan 0.000 0.568 509 S N 0.109 115.781 115.700 -0.047 0.000 2.606 509 S HA 0.600 5.071 4.470 0.002 0.000 0.257 509 S C 1.963 176.634 174.600 0.119 0.000 1.327 509 S CA 0.846 59.075 58.200 0.048 0.000 0.984 509 S CB 1.084 64.346 63.200 0.104 0.000 0.941 509 S HN 2.341 nan 8.310 nan 0.000 0.576 510 A N 0.027 122.913 122.820 0.109 0.000 1.908 510 A HA -0.149 4.173 4.320 0.002 0.000 0.218 510 A C 2.195 179.892 177.584 0.189 0.000 1.181 510 A CA 2.024 54.133 52.037 0.119 0.000 0.627 510 A CB -1.774 17.276 19.000 0.083 0.000 0.818 510 A HN 1.068 nan 8.150 nan 0.000 0.445 511 H N -2.615 116.529 119.070 0.123 0.000 2.353 511 H HA -0.155 4.403 4.556 0.003 0.000 0.300 511 H C 1.932 177.344 175.328 0.139 0.000 1.090 511 H CA 1.486 57.635 56.048 0.169 0.000 1.327 511 H CB -0.173 29.748 29.762 0.265 0.000 1.383 511 H HN 0.523 nan 8.280 nan 0.000 0.508 512 F N 1.553 121.481 119.950 -0.037 0.000 2.134 512 F HA -0.240 4.288 4.527 0.002 0.000 0.299 512 F C 2.088 177.704 175.800 -0.307 0.000 1.097 512 F CA 1.511 59.203 58.000 -0.513 0.000 1.264 512 F CB -0.273 38.277 39.000 -0.749 0.000 1.001 512 F HN 0.164 nan 8.300 nan 0.000 0.479 513 N N 0.758 119.420 118.700 -0.062 0.000 2.043 513 N HA -0.167 4.575 4.740 0.002 0.000 0.193 513 N C 1.888 177.328 175.510 -0.117 0.000 1.037 513 N CA 1.681 54.679 53.050 -0.086 0.000 0.851 513 N CB -0.518 38.024 38.487 0.092 0.000 1.027 513 N HN 0.334 nan 8.380 nan 0.000 0.422 514 R N 0.226 120.725 120.500 -0.001 0.000 2.127 514 R HA 0.042 4.383 4.340 0.002 0.000 0.238 514 R C 2.202 178.505 176.300 0.004 0.000 1.134 514 R CA 1.224 57.347 56.100 0.037 0.000 0.975 514 R CB -0.199 30.168 30.300 0.111 0.000 0.865 514 R HN 0.149 nan 8.270 nan 0.000 0.447 515 S N 0.827 116.503 115.700 -0.039 0.000 2.371 515 S HA -0.097 4.374 4.470 0.002 0.000 0.224 515 S C 1.827 176.295 174.600 -0.220 0.000 1.029 515 S CA 0.995 59.160 58.200 -0.058 0.000 0.978 515 S CB -0.055 63.144 63.200 -0.001 0.000 0.833 515 S HN 0.283 nan 8.310 nan 0.000 0.466 516 M N 1.347 120.668 119.600 -0.465 0.000 2.132 516 M HA -0.060 4.422 4.480 0.002 0.000 0.263 516 M C 2.032 178.176 176.300 -0.260 0.000 1.065 516 M CA 1.372 56.385 55.300 -0.479 0.000 1.122 516 M CB -0.036 32.119 32.600 -0.742 0.000 1.365 516 M HN 0.107 nan 8.290 nan 0.000 0.411 517 R N -0.067 120.320 120.500 -0.188 0.000 2.115 517 R HA -0.024 4.317 4.340 0.002 0.000 0.230 517 R C 2.265 178.525 176.300 -0.066 0.000 1.111 517 R CA 1.246 57.283 56.100 -0.104 0.000 0.976 517 R CB -0.537 29.727 30.300 -0.060 0.000 0.870 517 R HN 0.468 nan 8.270 nan 0.000 0.445 518 A N 1.355 124.144 122.820 -0.051 0.000 1.933 518 A HA -0.153 4.168 4.320 0.002 0.000 0.218 518 A C 2.084 179.650 177.584 -0.030 0.000 1.175 518 A CA 1.014 53.041 52.037 -0.017 0.000 0.628 518 A CB -0.412 18.598 19.000 0.017 0.000 0.814 518 A HN 0.244 nan 8.150 nan 0.000 0.444 519 L N -0.120 121.070 121.223 -0.056 0.000 1.994 519 L HA -0.073 4.268 4.340 0.002 0.000 0.208 519 L C 2.699 179.540 176.870 -0.048 0.000 1.071 519 L CA 2.362 57.172 54.840 -0.050 0.000 0.745 519 L CB -0.813 41.202 42.059 -0.073 0.000 0.892 519 L HN 0.331 nan 8.230 nan 0.000 0.431 520 A N -0.557 122.222 122.820 -0.069 0.000 1.948 520 A HA -0.331 3.991 4.320 0.002 0.000 0.220 520 A C 2.469 180.031 177.584 -0.036 0.000 1.177 520 A CA 2.278 54.281 52.037 -0.056 0.000 0.636 520 A CB -0.770 18.188 19.000 -0.071 0.000 0.815 520 A HN 0.565 nan 8.150 nan 0.000 0.449 521 K N -0.474 119.907 120.400 -0.032 0.000 2.097 521 K HA -0.145 4.176 4.320 0.002 0.000 0.206 521 K C 2.027 178.616 176.600 -0.017 0.000 1.049 521 K CA 1.846 58.121 56.287 -0.021 0.000 0.933 521 K CB -0.303 32.188 32.500 -0.015 0.000 0.717 521 K HN 0.658 nan 8.250 nan 0.000 0.442 522 T N -1.619 112.925 114.554 -0.018 0.000 3.035 522 T HA -0.014 4.338 4.350 0.002 0.000 0.268 522 T C 1.214 175.907 174.700 -0.012 0.000 1.109 522 T CA 0.779 62.871 62.100 -0.014 0.000 1.119 522 T CB -0.015 68.847 68.868 -0.011 0.000 0.900 522 T HN 0.178 nan 8.240 nan 0.000 0.503 523 K N 0.779 121.171 120.400 -0.014 0.000 2.437 523 K HA 0.402 4.723 4.320 0.002 0.000 0.205 523 K C 1.234 177.827 176.600 -0.011 0.000 1.026 523 K CA 0.132 56.412 56.287 -0.011 0.000 1.153 523 K CB 0.246 32.739 32.500 -0.012 0.000 0.863 523 K HN 0.433 nan 8.250 nan 0.000 0.502 524 G N 1.883 110.676 108.800 -0.012 0.000 2.179 524 G HA2 -0.301 3.660 3.960 0.002 0.000 0.257 524 G HA3 -0.301 3.660 3.960 0.002 0.000 0.257 524 G C 0.056 174.949 174.900 -0.011 0.000 1.010 524 G CA 0.612 45.706 45.100 -0.010 0.000 0.736 524 G HN 0.221 nan 8.290 nan 0.000 0.513 525 M N -0.791 118.800 119.600 -0.016 0.000 2.861 525 M HA 0.763 5.245 4.480 0.002 0.000 0.294 525 M C 0.230 176.518 176.300 -0.021 0.000 1.185 525 M CA -0.851 54.439 55.300 -0.018 0.000 0.809 525 M CB 2.371 34.957 32.600 -0.023 0.000 1.722 525 M HN 0.189 nan 8.290 nan 0.000 0.496 526 S N 0.740 116.426 115.700 -0.023 0.000 2.543 526 S HA 0.703 5.174 4.470 0.002 0.000 0.271 526 S C -2.186 172.395 174.600 -0.030 0.000 1.148 526 S CA -0.687 57.498 58.200 -0.024 0.000 0.914 526 S CB 1.390 64.582 63.200 -0.014 0.000 1.096 526 S HN 0.540 nan 8.310 nan 0.000 0.471 527 L N 4.607 125.805 121.223 -0.040 0.000 2.381 527 L HA 0.883 5.224 4.340 0.002 0.000 0.274 527 L C -0.240 176.601 176.870 -0.049 0.000 0.988 527 L CA 0.226 55.036 54.840 -0.049 0.000 0.824 527 L CB 1.741 43.752 42.059 -0.079 0.000 1.263 527 L HN 0.796 nan 8.230 nan 0.000 0.410 528 S N 2.603 118.272 115.700 -0.052 0.000 2.851 528 S HA 0.499 4.971 4.470 0.002 0.000 0.317 528 S C 0.446 174.950 174.600 -0.161 0.000 1.144 528 S CA -0.064 58.075 58.200 -0.102 0.000 0.862 528 S CB 1.065 64.236 63.200 -0.049 0.000 1.259 528 S HN 0.680 nan 8.310 nan 0.000 0.564 529 E N 0.245 120.220 120.200 -0.374 0.000 2.427 529 E HA -0.111 4.241 4.350 0.002 0.000 0.196 529 E C 0.816 177.221 176.600 -0.327 0.000 1.028 529 E CA 0.831 56.982 56.400 -0.414 0.000 0.864 529 E CB -0.449 28.759 29.700 -0.819 0.000 0.813 529 E HN 0.750 nan 8.360 nan 0.000 0.514 530 H N 1.217 120.231 119.070 -0.093 0.000 2.418 530 H HA 0.459 5.016 4.556 0.002 0.000 0.300 530 H C 1.034 176.342 175.328 -0.033 0.000 1.041 530 H CA 1.174 57.192 56.048 -0.050 0.000 1.364 530 H CB 0.720 30.454 29.762 -0.047 0.000 1.439 530 H HN 0.319 nan 8.280 nan 0.000 0.540 531 A N 0.273 123.140 122.820 0.077 0.000 2.544 531 A HA 0.395 4.716 4.320 0.002 0.000 0.291 531 A C -1.975 175.612 177.584 0.006 0.000 1.055 531 A CA -0.695 51.362 52.037 0.033 0.000 0.651 531 A CB 0.711 19.735 19.000 0.041 0.000 1.296 531 A HN 0.076 nan 8.150 nan 0.000 0.431 532 L N 0.916 122.136 121.223 -0.005 0.000 2.282 532 L HA 0.809 5.150 4.340 0.002 0.000 0.288 532 L C -0.252 176.612 176.870 -0.009 0.000 1.033 532 L CA 0.315 55.145 54.840 -0.017 0.000 0.807 532 L CB 1.465 43.509 42.059 -0.025 0.000 1.209 532 L HN 0.647 nan 8.230 nan 0.000 0.423 533 S N 2.419 118.113 115.700 -0.011 0.000 2.566 533 S HA 0.751 5.222 4.470 0.002 0.000 0.298 533 S C -0.512 174.083 174.600 -0.009 0.000 1.083 533 S CA -0.550 57.646 58.200 -0.007 0.000 0.978 533 S CB 1.894 65.091 63.200 -0.004 0.000 1.073 533 S HN 0.776 nan 8.310 nan 0.000 0.491 534 T N 0.194 114.744 114.554 -0.006 0.000 2.907 534 T HA 0.610 4.962 4.350 0.002 0.000 0.290 534 T C -0.112 174.585 174.700 -0.005 0.000 1.066 534 T CA 0.339 62.435 62.100 -0.006 0.000 1.012 534 T CB 0.952 69.817 68.868 -0.003 0.000 1.184 534 T HN 1.623 nan 8.240 nan 0.000 0.522 535 A N 1.154 123.971 122.820 -0.005 0.000 2.869 535 A HA -0.091 4.230 4.320 0.002 0.000 0.280 535 A C 0.286 177.868 177.584 -0.005 0.000 1.458 535 A CA 0.714 52.748 52.037 -0.004 0.000 0.776 535 A CB -2.609 16.390 19.000 -0.003 0.000 1.028 535 A HN 0.905 nan 8.150 nan 0.000 0.547 536 V N 0.178 120.088 119.914 -0.006 0.000 2.555 536 V HA 0.359 4.480 4.120 0.002 0.000 0.286 536 V C 0.829 176.919 176.094 -0.006 0.000 1.044 536 V CA 0.055 62.351 62.300 -0.006 0.000 1.026 536 V CB 1.591 33.409 31.823 -0.008 0.000 0.981 536 V HN 0.515 nan 8.190 nan 0.000 0.480 537 V N 6.920 126.831 119.914 -0.006 0.000 2.394 537 V HA 0.528 4.649 4.120 0.002 0.000 0.282 537 V C 0.244 176.334 176.094 -0.006 0.000 1.031 537 V CA -0.554 61.743 62.300 -0.005 0.000 0.881 537 V CB 1.185 33.005 31.823 -0.005 0.000 0.982 537 V HN 0.847 nan 8.190 nan 0.000 0.451 538 R N 2.815 123.311 120.500 -0.006 0.000 2.807 538 R HA 0.495 4.837 4.340 0.002 0.000 0.276 538 R C -0.528 175.767 176.300 -0.008 0.000 0.979 538 R CA -0.886 55.210 56.100 -0.007 0.000 0.928 538 R CB 1.992 32.288 30.300 -0.008 0.000 1.191 538 R HN 0.883 nan 8.270 nan 0.000 0.471 539 N N -1.015 117.680 118.700 -0.008 0.000 2.431 539 N HA 0.116 4.857 4.740 0.002 0.000 0.289 539 N C 0.474 175.977 175.510 -0.012 0.000 1.277 539 N CA -0.468 52.577 53.050 -0.009 0.000 0.972 539 N CB 0.009 38.492 38.487 -0.008 0.000 1.143 539 N HN 0.302 nan 8.380 nan 0.000 0.578 540 T N -1.877 112.669 114.554 -0.014 0.000 2.867 540 T HA -0.145 4.206 4.350 0.002 0.000 0.268 540 T C 1.825 176.511 174.700 -0.022 0.000 1.057 540 T CA 2.052 64.142 62.100 -0.018 0.000 1.136 540 T CB -1.188 67.669 68.868 -0.017 0.000 0.874 540 T HN 0.743 nan 8.240 nan 0.000 0.466 541 H N -0.048 119.010 119.070 -0.019 0.000 2.546 541 H HA 0.428 4.985 4.556 0.002 0.000 0.277 541 H C 2.187 177.501 175.328 -0.023 0.000 1.004 541 H CA 1.134 57.168 56.048 -0.023 0.000 1.231 541 H CB -0.692 29.061 29.762 -0.016 0.000 1.382 541 H HN 0.553 nan 8.280 nan 0.000 0.580 542 G N -1.831 106.958 108.800 -0.019 0.000 2.175 542 G HA2 0.120 4.081 3.960 0.002 0.000 0.244 542 G HA3 0.120 4.081 3.960 0.002 0.000 0.244 542 G C 0.736 175.632 174.900 -0.006 0.000 0.982 542 G CA 0.612 45.703 45.100 -0.016 0.000 0.641 542 G HN 1.659 nan 8.290 nan 0.000 0.527 543 A N 0.076 122.894 122.820 -0.004 0.000 2.340 543 A HA 0.672 4.993 4.320 0.002 0.000 0.268 543 A C 0.581 178.165 177.584 -0.000 0.000 1.100 543 A CA 0.397 52.435 52.037 0.002 0.000 0.803 543 A CB 0.552 19.554 19.000 0.004 0.000 1.043 543 A HN 0.559 nan 8.150 nan 0.000 0.488 544 K N 0.906 121.307 120.400 0.001 0.000 2.322 544 K HA 0.452 4.773 4.320 0.002 0.000 0.283 544 K C 0.531 177.130 176.600 -0.001 0.000 1.042 544 K CA 0.455 56.742 56.287 -0.001 0.000 0.958 544 K CB 0.857 33.357 32.500 -0.000 0.000 0.984 544 K HN 0.641 nan 8.250 nan 0.000 0.473 545 V N 2.623 122.535 119.914 -0.003 0.000 3.359 545 V HA 0.275 4.397 4.120 0.002 0.000 0.245 545 V C 0.752 176.844 176.094 -0.003 0.000 1.247 545 V CA 1.067 63.365 62.300 -0.003 0.000 1.145 545 V CB 0.493 32.314 31.823 -0.004 0.000 0.906 545 V HN 0.732 nan 8.190 nan 0.000 0.464 546 G N -0.063 108.734 108.800 -0.004 0.000 2.452 546 G HA2 0.587 4.548 3.960 0.002 0.000 0.324 546 G HA3 0.587 4.548 3.960 0.002 0.000 0.324 546 G C -1.659 173.238 174.900 -0.005 0.000 1.214 546 G CA -0.509 44.589 45.100 -0.004 0.000 0.947 546 G HN 0.063 nan 8.290 nan 0.000 0.478 547 P HA 0.084 nan 4.420 nan 0.000 0.218 547 P C 1.224 178.521 177.300 -0.006 0.000 1.152 547 P CA 1.408 64.504 63.100 -0.006 0.000 0.826 547 P CB 0.426 32.122 31.700 -0.008 0.000 0.790 548 G N 0.585 109.382 108.800 -0.005 0.000 2.632 548 G HA2 -0.196 3.765 3.960 0.002 0.000 0.224 548 G HA3 -0.196 3.765 3.960 0.002 0.000 0.224 548 G C -0.862 174.036 174.900 -0.003 0.000 1.341 548 G CA -0.570 44.527 45.100 -0.004 0.000 0.880 548 G HN 0.375 nan 8.290 nan 0.000 0.566 549 R N -1.109 119.390 120.500 -0.002 0.000 2.637 549 R HA 0.594 4.935 4.340 0.002 0.000 0.291 549 R C -0.315 175.985 176.300 0.000 0.000 0.963 549 R CA -0.899 55.201 56.100 -0.001 0.000 0.901 549 R CB 2.309 32.609 30.300 0.001 0.000 1.160 549 R HN 0.430 nan 8.270 nan 0.000 0.457 550 V N 4.618 124.533 119.914 0.002 0.000 2.555 550 V HA 0.174 4.295 4.120 0.002 0.000 0.286 550 V C 0.395 176.492 176.094 0.005 0.000 1.044 550 V CA -0.161 62.141 62.300 0.004 0.000 1.026 550 V CB 0.819 32.646 31.823 0.007 0.000 0.981 550 V HN 0.498 nan 8.190 nan 0.000 0.480 551 L N 7.330 128.556 121.223 0.004 0.000 2.360 551 L HA 0.494 4.835 4.340 0.002 0.000 0.271 551 L C -1.981 174.893 176.870 0.007 0.000 1.057 551 L CA -1.790 53.053 54.840 0.005 0.000 0.803 551 L CB 1.696 43.757 42.059 0.003 0.000 1.207 551 L HN 0.463 nan 8.230 nan 0.000 0.445 552 P HA 0.100 nan 4.420 nan 0.000 0.276 552 P C -0.711 176.593 177.300 0.007 0.000 1.243 552 P CA -0.180 62.926 63.100 0.010 0.000 0.768 552 P CB 0.731 32.439 31.700 0.013 0.000 0.856 553 T N 0.335 114.890 114.554 0.001 0.000 3.305 553 T HA 0.361 4.713 4.350 0.002 0.000 0.348 553 T C -2.248 172.439 174.700 -0.022 0.000 1.394 553 T CA -1.760 60.337 62.100 -0.004 0.000 1.549 553 T CB 0.859 69.723 68.868 -0.006 0.000 0.962 553 T HN 0.031 nan 8.240 nan 0.000 0.609 554 P HA 0.004 nan 4.420 nan 0.000 0.217 554 P C 0.840 178.108 177.300 -0.054 0.000 1.150 554 P CA 1.194 64.277 63.100 -0.028 0.000 0.832 554 P CB 0.167 31.867 31.700 0.001 0.000 0.787 555 T N -5.161 109.367 114.554 -0.044 0.000 2.901 555 T HA 0.321 4.673 4.350 0.002 0.000 0.293 555 T C 0.825 175.516 174.700 -0.015 0.000 1.084 555 T CA -0.823 61.239 62.100 -0.063 0.000 1.008 555 T CB 1.803 70.633 68.868 -0.064 0.000 1.170 555 T HN -0.111 nan 8.240 nan 0.000 0.509 556 E N 0.377 120.584 120.200 0.011 0.000 2.118 556 E HA -0.158 4.194 4.350 0.002 0.000 0.195 556 E C 1.860 178.687 176.600 0.378 0.000 0.992 556 E CA 1.161 57.682 56.400 0.202 0.000 0.804 556 E CB -0.093 29.799 29.700 0.319 0.000 0.741 556 E HN 0.609 nan 8.360 nan 0.000 0.458 557 K N 0.777 121.256 120.400 0.132 0.000 2.103 557 K HA -0.176 4.145 4.320 0.002 0.000 0.207 557 K C 1.788 178.498 176.600 0.183 0.000 1.048 557 K CA 1.375 57.706 56.287 0.073 0.000 0.930 557 K CB -0.054 32.272 32.500 -0.289 0.000 0.716 557 K HN 0.135 nan 8.250 nan 0.000 0.444 558 D N 0.474 120.932 120.400 0.097 0.000 2.149 558 D HA -0.140 4.502 4.640 0.002 0.000 0.198 558 D C 1.969 178.333 176.300 0.106 0.000 0.990 558 D CA 1.124 55.170 54.000 0.078 0.000 0.839 558 D CB -0.039 40.781 40.800 0.033 0.000 0.948 558 D HN -0.015 nan 8.370 nan 0.000 0.460 559 V N 0.785 120.775 119.914 0.127 0.000 2.295 559 V HA -0.232 3.889 4.120 0.002 0.000 0.246 559 V C 2.223 178.349 176.094 0.053 0.000 1.049 559 V CA 1.338 63.667 62.300 0.047 0.000 1.024 559 V CB -0.686 31.120 31.823 -0.028 0.000 0.648 559 V HN 0.048 nan 8.190 nan 0.000 0.447 560 F N 0.411 120.415 119.950 0.091 0.000 2.126 560 F HA -0.171 4.357 4.527 0.003 0.000 0.299 560 F C 2.626 178.469 175.800 0.070 0.000 1.096 560 F CA 2.039 60.098 58.000 0.099 0.000 1.255 560 F CB -0.543 38.566 39.000 0.182 0.000 0.997 560 F HN 0.031 nan 8.300 nan 0.000 0.479 561 R N 1.110 121.770 120.500 0.268 0.000 2.080 561 R HA -0.136 4.205 4.340 0.002 0.000 0.236 561 R C 1.967 178.323 176.300 0.093 0.000 1.137 561 R CA 1.648 57.838 56.100 0.151 0.000 0.943 561 R CB -1.112 29.253 30.300 0.108 0.000 0.846 561 R HN 0.331 nan 8.270 nan 0.000 0.431 562 L N 0.105 121.371 121.223 0.072 0.000 2.353 562 L HA -0.080 4.261 4.340 0.002 0.000 0.220 562 L C 1.685 178.570 176.870 0.024 0.000 1.133 562 L CA 0.740 55.602 54.840 0.037 0.000 0.798 562 L CB -0.213 41.859 42.059 0.022 0.000 0.922 562 L HN 0.221 nan 8.230 nan 0.000 0.445 563 L N -0.642 120.597 121.223 0.028 0.000 2.607 563 L HA 0.218 4.559 4.340 0.002 0.000 0.228 563 L C 1.317 178.208 176.870 0.035 0.000 1.123 563 L CA 0.232 55.075 54.840 0.005 0.000 0.890 563 L CB -0.050 41.980 42.059 -0.048 0.000 1.103 563 L HN 0.393 nan 8.230 nan 0.000 0.468 564 G N 1.150 109.987 108.800 0.063 0.000 2.198 564 G HA2 -0.278 3.683 3.960 0.002 0.000 0.260 564 G HA3 -0.278 3.683 3.960 0.002 0.000 0.260 564 G C -0.069 174.888 174.900 0.097 0.000 1.025 564 G CA 0.134 45.276 45.100 0.069 0.000 0.769 564 G HN 0.261 nan 8.290 nan 0.000 0.507 565 L N 0.817 122.130 121.223 0.151 0.000 2.346 565 L HA 0.557 4.899 4.340 0.002 0.000 0.274 565 L C -1.732 175.295 176.870 0.262 0.000 1.007 565 L CA -2.562 52.405 54.840 0.210 0.000 0.818 565 L CB 2.206 44.422 42.059 0.262 0.000 1.284 565 L HN -0.073 nan 8.230 nan 0.000 0.424 566 P HA -0.028 nan 4.420 nan 0.000 0.276 566 P C -0.953 176.374 177.300 0.045 0.000 1.230 566 P CA -0.158 63.016 63.100 0.124 0.000 0.776 566 P CB 0.500 32.251 31.700 0.085 0.000 0.888 567 Y N 4.424 124.592 120.300 -0.219 0.000 2.702 567 Y HA -0.003 4.549 4.550 0.002 0.000 0.336 567 Y C 0.560 176.106 175.900 -0.591 0.000 1.235 567 Y CA 0.437 58.123 58.100 -0.691 0.000 1.492 567 Y CB 0.561 38.742 38.460 -0.465 0.000 1.308 567 Y HN 0.306 nan 8.280 nan 0.000 0.589 568 R N 3.979 123.416 120.500 -1.772 0.000 2.476 568 R HA 0.409 4.750 4.340 0.002 0.000 0.305 568 R C -0.245 175.348 176.300 -1.179 0.000 0.965 568 R CA -0.493 55.017 56.100 -0.983 0.000 0.867 568 R CB 1.189 31.250 30.300 -0.398 0.000 1.176 568 R HN 0.786 nan 8.270 nan 0.000 0.447 569 E N 3.471 123.280 120.200 -0.652 0.000 2.422 569 E HA 0.077 4.428 4.350 0.002 0.000 0.260 569 E C -2.052 174.352 176.600 -0.327 0.000 1.108 569 E CA -1.482 54.695 56.400 -0.371 0.000 0.943 569 E CB -0.200 29.418 29.700 -0.138 0.000 0.961 569 E HN 0.356 nan 8.360 nan 0.000 0.443 570 P HA -0.226 nan 4.420 nan 0.000 0.216 570 P C 1.474 178.650 177.300 -0.207 0.000 1.157 570 P CA 2.605 65.579 63.100 -0.210 0.000 0.880 570 P CB 0.122 31.754 31.700 -0.114 0.000 0.791 571 A N -0.509 122.225 122.820 -0.144 0.000 2.125 571 A HA -0.193 4.129 4.320 0.002 0.000 0.219 571 A C 1.837 179.366 177.584 -0.091 0.000 1.156 571 A CA 1.369 53.343 52.037 -0.105 0.000 0.671 571 A CB -1.029 17.925 19.000 -0.077 0.000 0.794 571 A HN 0.254 nan 8.150 nan 0.000 0.459 572 E N -0.852 119.265 120.200 -0.139 0.000 2.479 572 E HA 0.040 4.391 4.350 0.002 0.000 0.193 572 E C 0.778 177.323 176.600 -0.091 0.000 1.049 572 E CA -0.019 56.337 56.400 -0.074 0.000 0.870 572 E CB 0.162 29.796 29.700 -0.110 0.000 0.944 572 E HN 0.560 nan 8.360 nan 0.000 0.492 573 R N 0.461 120.750 120.500 -0.352 0.000 2.546 573 R HA 0.084 4.425 4.340 0.002 0.000 0.320 573 R C -0.124 175.971 176.300 -0.342 0.000 1.021 573 R CA -0.097 55.483 56.100 -0.867 0.000 1.088 573 R CB 0.322 29.722 30.300 -1.500 0.000 1.278 573 R HN -0.091 nan 8.270 nan 0.000 0.557 574 D N 0.664 121.096 120.400 0.054 0.000 2.845 574 D HA 0.019 4.660 4.640 0.002 0.000 0.235 574 D C -0.479 176.043 176.300 0.369 0.000 1.158 574 D CA -0.109 53.974 54.000 0.139 0.000 0.990 574 D CB 0.104 40.943 40.800 0.065 0.000 1.094 574 D HN 0.028 nan 8.370 nan 0.000 0.486 575 W N 0.000 121.309 121.300 0.016 0.000 2.388 575 W HA 0.000 4.661 4.660 0.002 0.000 0.303 575 W CA 0.000 57.363 57.345 0.030 0.000 1.226 575 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535