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 2v9p_1_F DATA FIRST_RESID 301 DATA SEQUENCE TLNESXXXXK FDFGTMVQWA YDHKYAEESK IAYEYALAAG SDSNARAFLA DATA SEQUENCE TNSQAKHVKD CATMVRHYLR AETQALSMPA YIKARCKLAT GEGSWKSILT DATA SEQUENCE FFNYQNIELI TFINALKLWL KGIPKKNCLA FIGPPNTGKS MLCNSLIHFL DATA SEQUENCE GGSVLSFANH KSHFWLASLA DTRAALVDDA THACWRYFDT YLRNALDGYP DATA SEQUENCE VSIDRKHKAA VQIKAPPLLV TSNIDVQAED RYLYLHSRVQ TFRFEQPCTX DATA SEQUENCE XXXXXPFNIT DADWKSFFVR LWGRLDLID 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.728 174.700 0.047 0.000 1.109 301 T CA 0.000 62.151 62.100 0.084 0.000 1.349 301 T CB 0.000 68.988 68.868 0.200 0.000 0.612 302 L N 4.207 125.443 121.223 0.022 0.000 2.307 302 L HA 0.600 4.940 4.340 -0.001 0.000 0.284 302 L C 0.405 177.285 176.870 0.016 0.000 1.023 302 L CA -0.654 54.193 54.840 0.011 0.000 0.810 302 L CB 1.279 43.334 42.059 -0.007 0.000 1.231 302 L HN 0.621 nan 8.230 nan 0.000 0.423 303 N N 2.255 120.963 118.700 0.013 0.000 2.365 303 N HA 0.185 4.925 4.740 -0.001 0.000 0.257 303 N C -0.272 175.222 175.510 -0.026 0.000 1.287 303 N CA -0.110 52.944 53.050 0.006 0.000 0.882 303 N CB 1.211 39.709 38.487 0.018 0.000 1.250 303 N HN 0.601 nan 8.380 nan 0.000 0.507 304 E N 0.076 120.261 120.200 -0.026 0.000 2.524 304 E HA 0.610 4.959 4.350 -0.001 0.000 0.219 304 E C -0.783 175.796 176.600 -0.035 0.000 0.776 304 E CA -0.432 55.947 56.400 -0.034 0.000 0.944 304 E CB 1.711 31.397 29.700 -0.024 0.000 1.719 304 E HN -0.027 nan 8.360 nan 0.000 0.384 311 F N 3.311 123.286 119.950 0.040 0.000 2.438 311 F HA 0.385 4.912 4.527 -0.001 0.000 0.356 311 F C -0.333 175.500 175.800 0.055 0.000 1.099 311 F CA -0.209 57.822 58.000 0.051 0.000 1.185 311 F CB 0.897 39.918 39.000 0.035 0.000 1.115 311 F HN 0.560 nan 8.300 nan 0.000 0.526 312 D N 5.618 125.603 120.400 -0.692 0.000 2.381 312 D HA 0.127 4.766 4.640 -0.001 0.000 0.235 312 D C 0.613 176.356 176.300 -0.928 0.000 1.068 312 D CA -0.415 53.215 54.000 -0.616 0.000 0.832 312 D CB 0.571 41.226 40.800 -0.241 0.000 1.101 312 D HN 0.460 nan 8.370 nan 0.000 0.515 313 F N 3.714 123.143 119.950 -0.868 0.000 2.069 313 F HA 0.023 4.550 4.527 -0.001 0.000 0.298 313 F C 2.082 177.764 175.800 -0.196 0.000 1.113 313 F CA 2.202 59.906 58.000 -0.493 0.000 1.214 313 F CB -0.456 38.496 39.000 -0.080 0.000 0.978 313 F HN 0.509 nan 8.300 nan 0.000 0.474 314 G N -0.654 108.081 108.800 -0.108 0.000 2.505 314 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.220 314 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.220 314 G C 1.622 176.433 174.900 -0.147 0.000 1.145 314 G CA 1.652 46.686 45.100 -0.110 0.000 0.761 314 G HN 0.425 nan 8.290 nan 0.000 0.571 315 T N 0.849 115.323 114.554 -0.132 0.000 2.665 315 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 315 T C 2.247 176.959 174.700 0.019 0.000 1.035 315 T CA 1.625 63.700 62.100 -0.040 0.000 1.151 315 T CB -0.246 68.600 68.868 -0.036 0.000 0.862 315 T HN 0.349 nan 8.240 nan 0.000 0.438 316 M N 1.112 120.639 119.600 -0.122 0.000 2.080 316 M HA -0.134 4.346 4.480 -0.001 0.000 0.260 316 M C 2.179 178.427 176.300 -0.087 0.000 1.068 316 M CA 1.666 56.829 55.300 -0.228 0.000 1.109 316 M CB -0.382 31.905 32.600 -0.523 0.000 1.342 316 M HN 0.101 nan 8.290 nan 0.000 0.405 317 V N 0.757 120.504 119.914 -0.280 0.000 2.287 317 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 317 V C 2.411 178.552 176.094 0.078 0.000 1.053 317 V CA 2.246 64.463 62.300 -0.140 0.000 1.027 317 V CB -1.253 30.434 31.823 -0.226 0.000 0.646 317 V HN 0.583 nan 8.190 nan 0.000 0.447 318 Q N -0.146 119.690 119.800 0.060 0.000 1.998 318 Q HA -0.304 4.035 4.340 -0.001 0.000 0.209 318 Q C 1.900 178.035 176.000 0.225 0.000 1.002 318 Q CA 2.939 58.809 55.803 0.112 0.000 0.858 318 Q CB -0.901 27.881 28.738 0.073 0.000 0.932 318 Q HN 0.710 nan 8.270 nan 0.000 0.416 319 W N 0.433 121.786 121.300 0.088 0.000 2.301 319 W HA -0.316 4.343 4.660 -0.001 0.000 0.325 319 W C 2.151 178.786 176.519 0.192 0.000 1.250 319 W CA 3.239 60.693 57.345 0.182 0.000 1.261 319 W CB -0.946 28.660 29.460 0.243 0.000 1.157 319 W HN 0.260 nan 8.180 nan 0.000 0.473 320 A N -0.573 122.309 122.820 0.103 0.000 1.883 320 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 320 A C 1.946 179.400 177.584 -0.217 0.000 1.186 320 A CA 1.817 53.708 52.037 -0.242 0.000 0.624 320 A CB -1.781 17.275 19.000 0.094 0.000 0.822 320 A HN 0.694 nan 8.150 nan 0.000 0.444 321 Y N 1.109 121.337 120.300 -0.121 0.000 2.128 321 Y HA -0.287 4.263 4.550 -0.001 0.000 0.284 321 Y C 1.944 177.717 175.900 -0.211 0.000 1.154 321 Y CA 2.196 60.232 58.100 -0.106 0.000 1.149 321 Y CB -0.183 38.249 38.460 -0.046 0.000 0.976 321 Y HN 0.354 nan 8.280 nan 0.000 0.505 322 D N -0.785 119.460 120.400 -0.259 0.000 2.123 322 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 322 D C 1.738 177.629 176.300 -0.682 0.000 0.992 322 D CA 1.782 55.522 54.000 -0.433 0.000 0.833 322 D CB -0.531 40.106 40.800 -0.272 0.000 0.954 322 D HN 0.608 nan 8.370 nan 0.000 0.455 323 H N 0.565 119.139 119.070 -0.827 0.000 2.539 323 H HA 0.084 4.640 4.556 -0.001 0.000 0.267 323 H C 0.439 175.150 175.328 -1.028 0.000 0.982 323 H CA 0.359 55.746 56.048 -1.101 0.000 1.146 323 H CB 0.529 29.161 29.762 -1.884 0.000 1.382 323 H HN 0.001 nan 8.280 nan 0.000 0.577 324 K N -0.173 119.843 120.400 -0.639 0.000 3.160 324 K HA -0.220 4.100 4.320 -0.001 0.000 0.280 324 K C -0.835 175.651 176.600 -0.190 0.000 1.154 324 K CA 0.562 56.614 56.287 -0.392 0.000 0.822 324 K CB -2.626 29.691 32.500 -0.305 0.000 1.239 324 K HN 0.555 nan 8.250 nan 0.000 0.489 325 Y N 0.129 120.325 120.300 -0.174 0.000 2.539 325 Y HA 0.277 4.827 4.550 -0.001 0.000 0.352 325 Y C 1.444 177.308 175.900 -0.059 0.000 1.004 325 Y CA -0.313 57.713 58.100 -0.123 0.000 1.278 325 Y CB 0.838 39.183 38.460 -0.191 0.000 1.136 325 Y HN 0.195 nan 8.280 nan 0.000 0.528 326 A N 2.588 125.483 122.820 0.125 0.000 2.545 326 A HA 0.193 4.512 4.320 -0.001 0.000 0.277 326 A C 0.163 177.788 177.584 0.068 0.000 1.301 326 A CA -0.154 51.931 52.037 0.079 0.000 0.935 326 A CB 0.055 19.087 19.000 0.052 0.000 1.093 326 A HN 0.523 nan 8.150 nan 0.000 0.519 327 E N 0.606 120.854 120.200 0.080 0.000 2.207 327 E HA 0.203 4.552 4.350 -0.001 0.000 0.250 327 E C 0.242 176.876 176.600 0.056 0.000 0.890 327 E CA -0.271 56.160 56.400 0.052 0.000 0.749 327 E CB 0.741 30.462 29.700 0.035 0.000 1.193 327 E HN 0.498 nan 8.360 nan 0.000 0.423 328 E N 1.056 121.289 120.200 0.056 0.000 2.095 328 E HA -0.322 4.028 4.350 -0.001 0.000 0.212 328 E C 1.647 178.293 176.600 0.077 0.000 1.044 328 E CA 2.384 58.827 56.400 0.070 0.000 0.857 328 E CB 0.029 29.764 29.700 0.058 0.000 0.764 328 E HN 0.478 nan 8.360 nan 0.000 0.462 329 S N 0.907 116.638 115.700 0.052 0.000 2.356 329 S HA -0.240 4.230 4.470 -0.001 0.000 0.223 329 S C 2.004 176.648 174.600 0.072 0.000 1.032 329 S CA 1.641 59.870 58.200 0.050 0.000 1.005 329 S CB -0.212 62.993 63.200 0.009 0.000 0.867 329 S HN 0.168 nan 8.310 nan 0.000 0.449 330 K N 1.199 121.617 120.400 0.030 0.000 1.991 330 K HA -0.040 4.279 4.320 -0.001 0.000 0.212 330 K C 2.144 178.741 176.600 -0.004 0.000 1.049 330 K CA 1.817 58.090 56.287 -0.023 0.000 0.932 330 K CB -0.607 31.805 32.500 -0.148 0.000 0.717 330 K HN 0.504 nan 8.250 nan 0.000 0.441 331 I N 1.075 121.675 120.570 0.050 0.000 2.091 331 I HA -0.393 3.777 4.170 -0.001 0.000 0.240 331 I C 2.517 178.758 176.117 0.207 0.000 1.046 331 I CA 1.647 63.075 61.300 0.213 0.000 1.306 331 I CB -0.623 37.487 38.000 0.183 0.000 1.018 331 I HN 0.392 nan 8.210 nan 0.000 0.404 332 A N -0.132 122.788 122.820 0.167 0.000 1.883 332 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 332 A C 2.302 180.039 177.584 0.254 0.000 1.186 332 A CA 1.967 54.131 52.037 0.212 0.000 0.624 332 A CB -1.100 18.035 19.000 0.225 0.000 0.822 332 A HN 0.538 nan 8.150 nan 0.000 0.444 333 Y N 0.343 120.693 120.300 0.084 0.000 2.133 333 Y HA -0.119 4.430 4.550 -0.001 0.000 0.287 333 Y C 2.334 178.274 175.900 0.066 0.000 1.134 333 Y CA 2.164 60.300 58.100 0.060 0.000 1.133 333 Y CB -0.533 37.936 38.460 0.015 0.000 0.987 333 Y HN 0.385 nan 8.280 nan 0.000 0.502 334 E N -0.991 119.219 120.200 0.016 0.000 2.153 334 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 334 E C 1.992 178.619 176.600 0.046 0.000 0.988 334 E CA 1.299 57.704 56.400 0.008 0.000 0.811 334 E CB -0.616 29.165 29.700 0.134 0.000 0.746 334 E HN 0.566 nan 8.360 nan 0.000 0.466 335 Y N 0.083 120.246 120.300 -0.229 0.000 2.163 335 Y HA -0.078 4.471 4.550 -0.001 0.000 0.288 335 Y C 2.114 177.813 175.900 -0.335 0.000 1.136 335 Y CA 1.390 59.091 58.100 -0.665 0.000 1.147 335 Y CB -0.692 37.228 38.460 -0.901 0.000 0.987 335 Y HN 0.105 nan 8.280 nan 0.000 0.509 336 A N -0.575 122.226 122.820 -0.032 0.000 2.076 336 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 336 A C 2.231 179.741 177.584 -0.124 0.000 1.160 336 A CA 1.620 53.659 52.037 0.003 0.000 0.653 336 A CB -0.923 18.147 19.000 0.117 0.000 0.801 336 A HN 0.530 nan 8.150 nan 0.000 0.455 337 L N -1.046 120.050 121.223 -0.211 0.000 2.084 337 L HA 0.058 4.397 4.340 -0.001 0.000 0.202 337 L C 2.026 178.784 176.870 -0.187 0.000 1.074 337 L CA 0.671 55.383 54.840 -0.213 0.000 0.757 337 L CB -0.329 41.558 42.059 -0.286 0.000 0.918 337 L HN 0.310 nan 8.230 nan 0.000 0.444 338 A N -0.124 122.559 122.820 -0.228 0.000 3.076 338 A HA 0.412 4.732 4.320 -0.001 0.000 0.269 338 A C 0.899 178.260 177.584 -0.370 0.000 1.916 338 A CA 0.882 52.769 52.037 -0.251 0.000 1.492 338 A CB -0.691 18.160 19.000 -0.249 0.000 1.000 338 A HN 0.440 nan 8.150 nan 0.000 0.615 339 A N -0.136 122.536 122.820 -0.247 0.000 2.533 339 A HA 0.446 4.765 4.320 -0.001 0.000 0.180 339 A C 1.609 179.113 177.584 -0.134 0.000 1.566 339 A CA 0.782 52.680 52.037 -0.230 0.000 1.153 339 A CB -0.259 18.623 19.000 -0.196 0.000 1.462 339 A HN 1.012 nan 8.150 nan 0.000 0.523 340 G N 0.541 109.279 108.800 -0.102 0.000 3.181 340 G HA2 0.345 4.304 3.960 -0.001 0.000 0.219 340 G HA3 0.345 4.304 3.960 -0.001 0.000 0.219 340 G C 0.616 175.480 174.900 -0.060 0.000 1.182 340 G CA 1.212 46.272 45.100 -0.067 0.000 0.791 340 G HN 1.062 nan 8.290 nan 0.000 0.537 341 S N -1.499 114.153 115.700 -0.080 0.000 2.927 341 S HA 0.179 4.648 4.470 -0.001 0.000 0.246 341 S C -0.790 173.762 174.600 -0.080 0.000 0.907 341 S CA -0.480 57.682 58.200 -0.062 0.000 1.326 341 S CB 0.316 63.489 63.200 -0.044 0.000 1.216 341 S HN 0.157 nan 8.310 nan 0.000 0.652 342 D N 1.038 121.363 120.400 -0.124 0.000 2.686 342 D HA 0.528 5.167 4.640 -0.001 0.000 0.249 342 D C 0.851 177.079 176.300 -0.121 0.000 1.260 342 D CA -0.224 53.690 54.000 -0.144 0.000 0.910 342 D CB 1.719 42.356 40.800 -0.271 0.000 1.323 342 D HN -0.030 nan 8.370 nan 0.000 0.561 343 S N 2.884 118.548 115.700 -0.059 0.000 2.400 343 S HA -0.201 4.268 4.470 -0.001 0.000 0.232 343 S C 1.654 176.259 174.600 0.009 0.000 1.025 343 S CA 0.827 59.014 58.200 -0.021 0.000 0.993 343 S CB -0.223 62.976 63.200 -0.001 0.000 0.808 343 S HN 0.587 nan 8.310 nan 0.000 0.478 344 N N 1.892 120.597 118.700 0.007 0.000 2.207 344 N HA 0.107 4.847 4.740 -0.001 0.000 0.182 344 N C 1.742 177.362 175.510 0.183 0.000 1.020 344 N CA 1.245 54.371 53.050 0.127 0.000 0.858 344 N CB -0.608 37.953 38.487 0.124 0.000 0.991 344 N HN 0.358 nan 8.380 nan 0.000 0.427 345 A N 0.732 123.429 122.820 -0.204 0.000 1.877 345 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 345 A C 2.261 179.819 177.584 -0.043 0.000 1.186 345 A CA 1.415 53.169 52.037 -0.473 0.000 0.620 345 A CB -0.687 17.687 19.000 -1.045 0.000 0.822 345 A HN 0.348 nan 8.150 nan 0.000 0.443 346 R N -0.524 119.938 120.500 -0.062 0.000 2.094 346 R HA -0.187 4.153 4.340 -0.001 0.000 0.239 346 R C 2.375 178.704 176.300 0.048 0.000 1.137 346 R CA 1.715 57.809 56.100 -0.009 0.000 0.943 346 R CB -0.463 29.823 30.300 -0.025 0.000 0.850 346 R HN 0.482 nan 8.270 nan 0.000 0.433 347 A N 0.242 123.127 122.820 0.109 0.000 1.940 347 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 347 A C 2.001 179.643 177.584 0.097 0.000 1.176 347 A CA 1.520 53.645 52.037 0.147 0.000 0.631 347 A CB -0.867 18.282 19.000 0.249 0.000 0.814 347 A HN 0.569 nan 8.150 nan 0.000 0.446 348 F N 0.722 120.632 119.950 -0.066 0.000 2.091 348 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 348 F C 1.724 177.375 175.800 -0.248 0.000 1.103 348 F CA 2.015 59.744 58.000 -0.451 0.000 1.228 348 F CB -0.366 38.511 39.000 -0.206 0.000 0.984 348 F HN 0.140 nan 8.300 nan 0.000 0.477 349 L N -0.098 120.958 121.223 -0.277 0.000 2.376 349 L HA -0.064 4.276 4.340 -0.001 0.000 0.219 349 L C 2.663 179.386 176.870 -0.246 0.000 1.133 349 L CA 0.756 55.391 54.840 -0.343 0.000 0.816 349 L CB -0.988 41.004 42.059 -0.113 0.000 0.933 349 L HN 0.296 nan 8.230 nan 0.000 0.449 350 A N -0.350 122.372 122.820 -0.163 0.000 1.968 350 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 350 A C 1.467 178.981 177.584 -0.118 0.000 1.169 350 A CA 1.115 53.091 52.037 -0.102 0.000 0.638 350 A CB -0.778 18.200 19.000 -0.038 0.000 0.812 350 A HN 0.428 nan 8.150 nan 0.000 0.446 351 T N -1.919 112.530 114.554 -0.175 0.000 2.930 351 T HA 0.139 4.488 4.350 -0.001 0.000 0.306 351 T C 0.611 175.225 174.700 -0.143 0.000 1.045 351 T CA -0.066 61.957 62.100 -0.128 0.000 1.134 351 T CB 0.561 69.347 68.868 -0.136 0.000 0.961 351 T HN 0.337 nan 8.240 nan 0.000 0.545 352 N N 1.267 119.927 118.700 -0.067 0.000 2.416 352 N HA -0.046 4.694 4.740 -0.001 0.000 0.177 352 N C 1.011 176.479 175.510 -0.070 0.000 1.036 352 N CA 0.754 53.763 53.050 -0.069 0.000 0.901 352 N CB 0.099 38.562 38.487 -0.040 0.000 0.976 352 N HN 0.803 nan 8.380 nan 0.000 0.444 353 S N 0.536 116.214 115.700 -0.037 0.000 2.596 353 S HA 0.221 4.691 4.470 -0.001 0.000 0.248 353 S C 1.090 175.654 174.600 -0.059 0.000 1.162 353 S CA -0.512 57.635 58.200 -0.088 0.000 1.185 353 S CB 0.476 63.580 63.200 -0.160 0.000 0.833 353 S HN 0.164 nan 8.310 nan 0.000 0.472 354 Q N 1.365 121.118 119.800 -0.078 0.000 2.084 354 Q HA -0.049 4.291 4.340 -0.001 0.000 0.202 354 Q C 2.438 178.495 176.000 0.095 0.000 0.978 354 Q CA 1.527 57.264 55.803 -0.111 0.000 0.844 354 Q CB -0.457 27.996 28.738 -0.475 0.000 0.898 354 Q HN 0.823 nan 8.270 nan 0.000 0.426 355 A N 1.584 124.410 122.820 0.011 0.000 1.940 355 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 355 A C 2.024 179.634 177.584 0.043 0.000 1.176 355 A CA 1.697 53.760 52.037 0.044 0.000 0.631 355 A CB -0.427 18.574 19.000 0.002 0.000 0.814 355 A HN 0.223 nan 8.150 nan 0.000 0.446 356 K N -1.301 119.069 120.400 -0.049 0.000 2.057 356 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 356 K C 1.984 178.567 176.600 -0.029 0.000 1.050 356 K CA 1.443 57.664 56.287 -0.109 0.000 0.935 356 K CB -0.275 32.069 32.500 -0.260 0.000 0.715 356 K HN 0.636 nan 8.250 nan 0.000 0.439 357 H N -0.115 119.073 119.070 0.197 0.000 2.357 357 H HA -0.089 4.466 4.556 -0.001 0.000 0.301 357 H C 2.272 177.836 175.328 0.394 0.000 1.082 357 H CA 1.482 57.758 56.048 0.380 0.000 1.342 357 H CB -0.228 29.823 29.762 0.482 0.000 1.389 357 H HN 0.029 nan 8.280 nan 0.000 0.511 358 V N 1.340 121.496 119.914 0.403 0.000 2.261 358 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 358 V C 2.658 178.869 176.094 0.196 0.000 1.047 358 V CA 1.926 64.380 62.300 0.257 0.000 1.015 358 V CB -0.461 31.503 31.823 0.235 0.000 0.642 358 V HN 0.307 nan 8.190 nan 0.000 0.446 359 K N -0.053 120.438 120.400 0.153 0.000 2.020 359 K HA -0.293 4.027 4.320 -0.001 0.000 0.212 359 K C 1.888 178.560 176.600 0.120 0.000 1.050 359 K CA 2.444 58.790 56.287 0.099 0.000 0.929 359 K CB -0.334 32.198 32.500 0.053 0.000 0.714 359 K HN 0.458 nan 8.250 nan 0.000 0.443 360 D N 0.139 120.644 120.400 0.175 0.000 2.123 360 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 360 D C 1.970 178.517 176.300 0.412 0.000 0.992 360 D CA 1.099 55.240 54.000 0.235 0.000 0.833 360 D CB -0.557 40.316 40.800 0.121 0.000 0.954 360 D HN 0.314 nan 8.370 nan 0.000 0.455 361 C N 0.651 120.232 119.300 0.469 0.000 2.413 361 C HA -0.109 4.350 4.460 -0.001 0.000 0.276 361 C C 2.768 177.822 174.990 0.108 0.000 1.248 361 C CA 1.434 60.572 59.018 0.200 0.000 1.742 361 C CB -1.144 26.638 27.740 0.069 0.000 2.017 361 C HN 0.338 nan 8.230 nan 0.000 0.481 362 A N 0.234 123.114 122.820 0.099 0.000 1.841 362 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 362 A C 2.291 179.859 177.584 -0.027 0.000 1.199 362 A CA 2.995 55.060 52.037 0.046 0.000 0.621 362 A CB -1.641 17.386 19.000 0.044 0.000 0.835 362 A HN 0.633 nan 8.150 nan 0.000 0.445 363 T N -0.353 114.162 114.554 -0.065 0.000 2.620 363 T HA -0.323 4.027 4.350 -0.001 0.000 0.267 363 T C 1.889 176.347 174.700 -0.403 0.000 1.044 363 T CA 2.293 64.243 62.100 -0.251 0.000 1.161 363 T CB -0.392 68.365 68.868 -0.186 0.000 0.862 363 T HN 0.316 nan 8.240 nan 0.000 0.438 364 M N 0.691 120.194 119.600 -0.160 0.000 2.067 364 M HA -0.042 4.437 4.480 -0.001 0.000 0.260 364 M C 2.314 178.452 176.300 -0.271 0.000 1.069 364 M CA 1.195 56.381 55.300 -0.190 0.000 1.117 364 M CB -0.868 31.753 32.600 0.036 0.000 1.334 364 M HN 0.117 nan 8.290 nan 0.000 0.407 365 V N 1.142 121.037 119.914 -0.033 0.000 2.233 365 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 365 V C 2.342 178.489 176.094 0.089 0.000 1.050 365 V CA 2.424 64.800 62.300 0.126 0.000 1.010 365 V CB -1.003 30.906 31.823 0.145 0.000 0.637 365 V HN 0.532 nan 8.190 nan 0.000 0.444 366 R N -0.772 119.725 120.500 -0.005 0.000 2.200 366 R HA -0.201 4.139 4.340 -0.001 0.000 0.234 366 R C 2.092 178.425 176.300 0.055 0.000 1.127 366 R CA 1.704 57.810 56.100 0.009 0.000 0.989 366 R CB -0.845 29.440 30.300 -0.026 0.000 0.869 366 R HN 0.519 nan 8.270 nan 0.000 0.459 367 H N 0.870 119.908 119.070 -0.052 0.000 2.270 367 H HA -0.081 4.475 4.556 -0.001 0.000 0.299 367 H C 1.994 177.323 175.328 0.002 0.000 1.077 367 H CA 1.596 57.591 56.048 -0.088 0.000 1.294 367 H CB -0.863 28.755 29.762 -0.239 0.000 1.371 367 H HN 0.289 nan 8.280 nan 0.000 0.491 368 Y N 0.550 120.965 120.300 0.191 0.000 2.097 368 Y HA -0.222 4.328 4.550 -0.001 0.000 0.282 368 Y C 2.947 178.928 175.900 0.134 0.000 1.152 368 Y CA 0.541 58.703 58.100 0.103 0.000 1.136 368 Y CB -0.408 38.071 38.460 0.031 0.000 0.975 368 Y HN 0.030 nan 8.280 nan 0.000 0.498 369 L N -0.227 121.203 121.223 0.345 0.000 2.046 369 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 369 L C 2.666 179.634 176.870 0.163 0.000 1.077 369 L CA 1.506 56.491 54.840 0.242 0.000 0.747 369 L CB -0.484 41.675 42.059 0.167 0.000 0.896 369 L HN 0.226 nan 8.230 nan 0.000 0.432 370 R N 0.331 120.919 120.500 0.146 0.000 2.070 370 R HA -0.171 4.168 4.340 -0.001 0.000 0.233 370 R C 2.337 178.701 176.300 0.105 0.000 1.137 370 R CA 1.620 57.787 56.100 0.112 0.000 0.945 370 R CB -0.348 30.018 30.300 0.109 0.000 0.845 370 R HN 0.293 nan 8.270 nan 0.000 0.430 371 A N 1.337 124.228 122.820 0.119 0.000 1.972 371 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 371 A C 2.016 179.656 177.584 0.092 0.000 1.169 371 A CA 1.787 53.879 52.037 0.092 0.000 0.635 371 A CB -0.662 18.393 19.000 0.091 0.000 0.810 371 A HN 0.762 nan 8.150 nan 0.000 0.446 372 E N 0.111 120.384 120.200 0.122 0.000 2.107 372 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 372 E C 1.788 178.446 176.600 0.097 0.000 0.982 372 E CA 1.754 58.217 56.400 0.105 0.000 0.809 372 E CB -0.699 29.081 29.700 0.133 0.000 0.756 372 E HN 0.595 nan 8.360 nan 0.000 0.459 373 T N -0.756 113.864 114.554 0.110 0.000 2.896 373 T HA -0.078 4.272 4.350 -0.001 0.000 0.263 373 T C 1.945 176.708 174.700 0.106 0.000 1.050 373 T CA 0.698 62.880 62.100 0.136 0.000 1.140 373 T CB -0.119 68.851 68.868 0.169 0.000 0.877 373 T HN 0.059 nan 8.240 nan 0.000 0.457 374 Q N 1.517 121.354 119.800 0.062 0.000 2.234 374 Q HA 0.052 4.391 4.340 -0.001 0.000 0.206 374 Q C 2.515 178.522 176.000 0.011 0.000 0.980 374 Q CA 1.603 57.415 55.803 0.015 0.000 0.869 374 Q CB -0.633 28.112 28.738 0.011 0.000 0.912 374 Q HN 0.751 nan 8.270 nan 0.000 0.436 375 A N 0.204 123.045 122.820 0.034 0.000 2.208 375 A HA 0.090 4.409 4.320 -0.001 0.000 0.209 375 A C 0.987 178.592 177.584 0.035 0.000 1.161 375 A CA -0.032 52.021 52.037 0.028 0.000 0.782 375 A CB 0.080 19.100 19.000 0.032 0.000 0.816 375 A HN 0.107 nan 8.150 nan 0.000 0.477 376 L N 0.929 122.187 121.223 0.059 0.000 2.464 376 L HA 0.196 4.535 4.340 -0.001 0.000 0.264 376 L C 1.237 178.140 176.870 0.055 0.000 1.199 376 L CA 0.314 55.201 54.840 0.078 0.000 0.818 376 L CB 0.512 42.658 42.059 0.144 0.000 1.102 376 L HN 0.449 nan 8.230 nan 0.000 0.473 377 S N 1.217 116.956 115.700 0.064 0.000 2.614 377 S HA 0.121 4.590 4.470 -0.001 0.000 0.265 377 S C 0.966 175.607 174.600 0.068 0.000 1.303 377 S CA -0.554 57.673 58.200 0.045 0.000 1.000 377 S CB 0.968 64.198 63.200 0.051 0.000 0.935 377 S HN 0.578 nan 8.310 nan 0.000 0.551 378 M N 1.810 121.426 119.600 0.026 0.000 2.080 378 M HA 0.095 4.575 4.480 -0.001 0.000 0.260 378 M C -1.414 174.956 176.300 0.117 0.000 1.068 378 M CA 1.273 56.596 55.300 0.038 0.000 1.109 378 M CB -1.988 30.595 32.600 -0.029 0.000 1.342 378 M HN 0.541 nan 8.290 nan 0.000 0.405 379 P HA -0.120 nan 4.420 nan 0.000 0.214 379 P C 1.275 178.743 177.300 0.280 0.000 1.163 379 P CA 2.470 65.650 63.100 0.134 0.000 0.889 379 P CB -0.426 31.346 31.700 0.119 0.000 0.790 380 A N -1.487 121.464 122.820 0.217 0.000 1.948 380 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 380 A C 2.322 180.007 177.584 0.168 0.000 1.177 380 A CA 1.807 53.956 52.037 0.187 0.000 0.636 380 A CB -1.997 17.081 19.000 0.131 0.000 0.815 380 A HN 0.200 nan 8.150 nan 0.000 0.449 381 Y N 0.237 120.567 120.300 0.049 0.000 2.145 381 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 381 Y C 2.021 177.913 175.900 -0.014 0.000 1.145 381 Y CA 1.920 60.019 58.100 -0.001 0.000 1.148 381 Y CB -0.263 38.180 38.460 -0.028 0.000 0.981 381 Y HN 0.270 nan 8.280 nan 0.000 0.507 382 I N 0.364 121.006 120.570 0.120 0.000 2.226 382 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 382 I C 2.565 178.735 176.117 0.089 0.000 1.100 382 I CA 1.720 63.042 61.300 0.036 0.000 1.374 382 I CB -0.450 37.640 38.000 0.150 0.000 1.057 382 I HN 0.157 nan 8.210 nan 0.000 0.413 383 K N 1.160 121.714 120.400 0.256 0.000 2.113 383 K HA -0.259 4.061 4.320 -0.001 0.000 0.208 383 K C 2.104 178.679 176.600 -0.041 0.000 1.047 383 K CA 1.683 58.032 56.287 0.104 0.000 0.928 383 K CB -0.108 32.455 32.500 0.105 0.000 0.716 383 K HN 0.354 nan 8.250 nan 0.000 0.446 384 A N 1.255 124.002 122.820 -0.122 0.000 1.873 384 A HA -0.102 4.217 4.320 -0.001 0.000 0.215 384 A C 1.960 179.358 177.584 -0.310 0.000 1.186 384 A CA 1.023 52.932 52.037 -0.213 0.000 0.616 384 A CB -0.353 18.491 19.000 -0.261 0.000 0.823 384 A HN 0.207 nan 8.150 nan 0.000 0.442 385 R N -0.342 119.860 120.500 -0.497 0.000 2.152 385 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 385 R C 2.059 178.101 176.300 -0.431 0.000 1.117 385 R CA 1.273 56.974 56.100 -0.666 0.000 0.981 385 R CB -1.631 28.004 30.300 -1.109 0.000 0.870 385 R HN 0.631 nan 8.270 nan 0.000 0.451 386 C N 0.384 119.616 119.300 -0.113 0.000 2.466 386 C HA 0.047 4.506 4.460 -0.001 0.000 0.278 386 C C 2.587 177.622 174.990 0.075 0.000 1.288 386 C CA 0.213 59.331 59.018 0.167 0.000 1.722 386 C CB -0.385 27.476 27.740 0.201 0.000 2.017 386 C HN 0.451 nan 8.230 nan 0.000 0.488 387 K N 0.362 120.750 120.400 -0.021 0.000 2.097 387 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 387 K C 1.960 178.538 176.600 -0.037 0.000 1.050 387 K CA 0.844 57.110 56.287 -0.034 0.000 0.938 387 K CB -0.293 32.166 32.500 -0.068 0.000 0.718 387 K HN 0.394 nan 8.250 nan 0.000 0.442 388 L N 0.593 121.770 121.223 -0.078 0.000 2.291 388 L HA 0.043 4.382 4.340 -0.001 0.000 0.214 388 L C 0.355 177.216 176.870 -0.016 0.000 1.120 388 L CA 0.510 55.300 54.840 -0.084 0.000 0.799 388 L CB -0.287 41.672 42.059 -0.166 0.000 0.925 388 L HN -0.049 nan 8.230 nan 0.000 0.446 389 A N -0.173 122.678 122.820 0.051 0.000 2.288 389 A HA 0.591 4.911 4.320 -0.001 0.000 0.320 389 A C -0.328 177.347 177.584 0.152 0.000 1.217 389 A CA -0.282 51.848 52.037 0.156 0.000 0.840 389 A CB 0.732 19.933 19.000 0.336 0.000 1.179 389 A HN 0.262 nan 8.150 nan 0.000 0.504 390 T N 0.475 115.102 114.554 0.122 0.000 2.901 390 T HA 0.926 5.276 4.350 -0.001 0.000 0.293 390 T C 0.216 174.971 174.700 0.091 0.000 1.084 390 T CA 0.053 62.210 62.100 0.095 0.000 1.008 390 T CB 1.973 70.877 68.868 0.059 0.000 1.170 390 T HN 2.160 nan 8.240 nan 0.000 0.509 391 G N 0.448 109.291 108.800 0.072 0.000 2.346 391 G HA2 0.168 4.127 3.960 -0.001 0.000 0.294 391 G HA3 0.168 4.127 3.960 -0.001 0.000 0.294 391 G C -1.690 173.239 174.900 0.048 0.000 1.294 391 G CA -1.028 44.106 45.100 0.056 0.000 0.962 391 G HN 0.603 nan 8.290 nan 0.000 0.508 392 E N 0.633 120.852 120.200 0.031 0.000 2.341 392 E HA 0.421 4.770 4.350 -0.001 0.000 0.256 392 E C 0.491 177.105 176.600 0.022 0.000 1.125 392 E CA 0.955 57.367 56.400 0.019 0.000 0.939 392 E CB 0.704 30.404 29.700 0.001 0.000 0.991 392 E HN 1.037 nan 8.360 nan 0.000 0.458 393 G N 1.213 110.036 108.800 0.037 0.000 2.643 393 G HA2 0.424 4.384 3.960 -0.001 0.000 0.305 393 G HA3 0.424 4.384 3.960 -0.001 0.000 0.305 393 G C -0.911 174.026 174.900 0.061 0.000 1.387 393 G CA -0.374 44.757 45.100 0.051 0.000 0.982 393 G HN 0.292 nan 8.290 nan 0.000 0.501 394 S N 1.338 117.064 115.700 0.044 0.000 2.536 394 S HA 0.509 4.978 4.470 -0.001 0.000 0.271 394 S C 0.427 175.074 174.600 0.079 0.000 1.134 394 S CA -0.801 57.441 58.200 0.069 0.000 0.897 394 S CB 0.849 64.024 63.200 -0.042 0.000 1.094 394 S HN 0.854 nan 8.310 nan 0.000 0.473 395 W N 4.301 125.599 121.300 -0.004 0.000 2.584 395 W HA 0.195 4.855 4.660 -0.001 0.000 0.264 395 W C 0.978 177.492 176.519 -0.009 0.000 1.264 395 W CA 0.218 57.572 57.345 0.015 0.000 1.306 395 W CB -0.750 28.781 29.460 0.118 0.000 1.110 395 W HN 0.626 nan 8.180 nan 0.000 0.606 396 K N 1.176 121.177 120.400 -0.665 0.000 2.173 396 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 396 K C 2.253 178.677 176.600 -0.294 0.000 1.046 396 K CA 1.800 57.723 56.287 -0.605 0.000 0.929 396 K CB -0.582 31.630 32.500 -0.480 0.000 0.720 396 K HN 0.181 nan 8.250 nan 0.000 0.453 397 S N 0.896 116.466 115.700 -0.217 0.000 2.359 397 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 397 S C 1.999 176.485 174.600 -0.190 0.000 1.039 397 S CA 1.307 59.402 58.200 -0.175 0.000 1.042 397 S CB -0.110 62.975 63.200 -0.191 0.000 0.915 397 S HN 0.245 nan 8.310 nan 0.000 0.439 398 I N 0.927 121.334 120.570 -0.271 0.000 2.233 398 I HA -0.080 4.090 4.170 -0.001 0.000 0.243 398 I C 2.319 178.283 176.117 -0.256 0.000 1.093 398 I CA 0.680 61.728 61.300 -0.420 0.000 1.380 398 I CB -0.428 37.200 38.000 -0.619 0.000 1.067 398 I HN 0.305 nan 8.210 nan 0.000 0.413 399 L N 0.983 122.188 121.223 -0.029 0.000 2.043 399 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 399 L C 2.623 179.510 176.870 0.029 0.000 1.075 399 L CA 2.643 57.541 54.840 0.098 0.000 0.752 399 L CB -1.135 40.924 42.059 -0.001 0.000 0.891 399 L HN 0.441 nan 8.230 nan 0.000 0.432 400 T N -3.003 111.533 114.554 -0.030 0.000 2.821 400 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 400 T C 1.803 176.510 174.700 0.012 0.000 1.046 400 T CA 1.263 63.380 62.100 0.028 0.000 1.139 400 T CB -1.086 67.823 68.868 0.068 0.000 0.871 400 T HN 0.334 nan 8.240 nan 0.000 0.454 401 F N 1.796 121.591 119.950 -0.258 0.000 2.095 401 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 401 F C 1.744 177.274 175.800 -0.450 0.000 1.104 401 F CA 0.691 58.354 58.000 -0.562 0.000 1.232 401 F CB -0.633 37.960 39.000 -0.679 0.000 0.987 401 F HN 0.044 nan 8.300 nan 0.000 0.475 402 F N 0.950 120.695 119.950 -0.341 0.000 2.126 402 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 402 F C 2.513 178.135 175.800 -0.296 0.000 1.096 402 F CA 1.498 59.272 58.000 -0.378 0.000 1.255 402 F CB -1.517 37.382 39.000 -0.168 0.000 0.997 402 F HN 0.095 nan 8.300 nan 0.000 0.479 403 N N -1.071 117.643 118.700 0.023 0.000 2.223 403 N HA -0.245 4.494 4.740 -0.001 0.000 0.185 403 N C 1.904 177.391 175.510 -0.039 0.000 1.016 403 N CA 1.012 54.067 53.050 0.007 0.000 0.863 403 N CB -0.356 38.154 38.487 0.039 0.000 0.983 403 N HN 0.293 nan 8.380 nan 0.000 0.429 404 Y N 1.788 121.915 120.300 -0.289 0.000 2.263 404 Y HA -0.014 4.535 4.550 -0.001 0.000 0.292 404 Y C 1.894 177.553 175.900 -0.401 0.000 1.130 404 Y CA 1.249 59.144 58.100 -0.342 0.000 1.179 404 Y CB -0.049 38.090 38.460 -0.534 0.000 0.998 404 Y HN -0.018 nan 8.280 nan 0.000 0.532 405 Q N 0.539 119.934 119.800 -0.674 0.000 2.360 405 Q HA 0.046 4.385 4.340 -0.001 0.000 0.202 405 Q C -0.221 175.581 176.000 -0.330 0.000 0.915 405 Q CA 0.408 55.788 55.803 -0.704 0.000 0.943 405 Q CB -0.172 27.911 28.738 -1.092 0.000 1.064 405 Q HN 0.514 nan 8.270 nan 0.000 0.511 406 N N 0.287 118.856 118.700 -0.219 0.000 2.758 406 N HA -0.188 4.551 4.740 -0.001 0.000 0.248 406 N C -1.120 174.380 175.510 -0.017 0.000 1.076 406 N CA 0.564 53.559 53.050 -0.090 0.000 0.696 406 N CB -1.592 36.843 38.487 -0.087 0.000 0.979 406 N HN 0.205 nan 8.380 nan 0.000 0.550 407 I N 0.814 121.390 120.570 0.011 0.000 2.404 407 I HA 0.164 4.334 4.170 -0.001 0.000 0.293 407 I C 0.773 176.911 176.117 0.034 0.000 0.992 407 I CA -0.588 60.754 61.300 0.070 0.000 1.149 407 I CB 1.200 39.275 38.000 0.126 0.000 1.315 407 I HN -0.032 nan 8.210 nan 0.000 0.446 408 E N 5.116 125.348 120.200 0.053 0.000 2.373 408 E HA 0.034 4.383 4.350 -0.001 0.000 0.267 408 E C 0.801 177.423 176.600 0.036 0.000 1.032 408 E CA -0.392 56.041 56.400 0.055 0.000 0.889 408 E CB 1.299 31.035 29.700 0.061 0.000 0.984 408 E HN 0.485 nan 8.360 nan 0.000 0.425 409 L N 4.586 125.855 121.223 0.077 0.000 2.046 409 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 409 L C 2.169 179.132 176.870 0.155 0.000 1.077 409 L CA 1.611 56.523 54.840 0.120 0.000 0.747 409 L CB -0.464 41.748 42.059 0.256 0.000 0.896 409 L HN 0.802 nan 8.230 nan 0.000 0.432 410 I N -2.206 118.438 120.570 0.124 0.000 2.286 410 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 410 I C 1.991 178.175 176.117 0.111 0.000 1.115 410 I CA 1.881 63.244 61.300 0.104 0.000 1.392 410 I CB -0.631 37.411 38.000 0.070 0.000 1.065 410 I HN 0.237 nan 8.210 nan 0.000 0.418 411 T N 1.251 115.882 114.554 0.128 0.000 2.699 411 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 411 T C 1.519 176.393 174.700 0.289 0.000 1.036 411 T CA 2.303 64.508 62.100 0.175 0.000 1.147 411 T CB -0.620 68.370 68.868 0.205 0.000 0.862 411 T HN 0.559 nan 8.240 nan 0.000 0.446 412 F N 1.198 121.190 119.950 0.069 0.000 2.149 412 F HA 0.120 4.647 4.527 -0.001 0.000 0.294 412 F C 1.956 177.795 175.800 0.065 0.000 1.095 412 F CA 0.546 58.501 58.000 -0.075 0.000 1.276 412 F CB -0.374 38.266 39.000 -0.601 0.000 1.023 412 F HN 0.046 nan 8.300 nan 0.000 0.480 413 I N 0.662 121.309 120.570 0.129 0.000 2.099 413 I HA -0.392 3.777 4.170 -0.001 0.000 0.239 413 I C 2.319 178.410 176.117 -0.043 0.000 1.066 413 I CA 1.919 63.252 61.300 0.055 0.000 1.324 413 I CB -0.808 37.241 38.000 0.082 0.000 1.037 413 I HN 0.252 nan 8.210 nan 0.000 0.401 414 N N 1.266 119.967 118.700 0.002 0.000 2.011 414 N HA -0.259 4.480 4.740 -0.001 0.000 0.199 414 N C 1.837 177.342 175.510 -0.008 0.000 1.047 414 N CA 2.406 55.457 53.050 0.001 0.000 0.863 414 N CB -0.355 38.144 38.487 0.019 0.000 1.056 414 N HN 0.348 nan 8.380 nan 0.000 0.427 415 A N 0.084 122.903 122.820 -0.001 0.000 1.927 415 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 415 A C 2.251 179.827 177.584 -0.013 0.000 1.185 415 A CA 1.766 53.813 52.037 0.016 0.000 0.639 415 A CB -1.091 17.987 19.000 0.130 0.000 0.820 415 A HN 0.454 nan 8.150 nan 0.000 0.451 416 L N 0.065 121.167 121.223 -0.201 0.000 2.056 416 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 416 L C 2.364 179.310 176.870 0.128 0.000 1.078 416 L CA 2.701 57.472 54.840 -0.114 0.000 0.749 416 L CB -0.646 41.205 42.059 -0.347 0.000 0.901 416 L HN 0.540 nan 8.230 nan 0.000 0.433 417 K N -0.891 119.535 120.400 0.043 0.000 2.044 417 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 417 K C 1.805 178.449 176.600 0.073 0.000 1.049 417 K CA 1.799 58.115 56.287 0.047 0.000 0.927 417 K CB -0.146 32.354 32.500 0.001 0.000 0.713 417 K HN 0.319 nan 8.250 nan 0.000 0.443 418 L N -0.417 120.857 121.223 0.085 0.000 2.313 418 L HA -0.085 4.255 4.340 -0.001 0.000 0.214 418 L C 2.148 179.099 176.870 0.135 0.000 1.119 418 L CA 1.028 55.915 54.840 0.079 0.000 0.809 418 L CB -1.364 40.732 42.059 0.061 0.000 0.933 418 L HN 0.437 nan 8.230 nan 0.000 0.449 419 W N 1.244 122.538 121.300 -0.009 0.000 2.407 419 W HA -0.116 4.543 4.660 -0.001 0.000 0.305 419 W C 2.280 178.810 176.519 0.019 0.000 1.196 419 W CA 0.991 58.344 57.345 0.014 0.000 1.311 419 W CB -0.173 29.305 29.460 0.030 0.000 1.135 419 W HN -0.036 nan 8.180 nan 0.000 0.514 420 L N 0.772 122.097 121.223 0.170 0.000 2.265 420 L HA -0.169 4.171 4.340 -0.001 0.000 0.215 420 L C 1.953 178.758 176.870 -0.108 0.000 1.117 420 L CA 1.303 56.138 54.840 -0.008 0.000 0.782 420 L CB -0.649 41.505 42.059 0.157 0.000 0.914 420 L HN -0.056 nan 8.230 nan 0.000 0.441 421 K N 0.031 120.390 120.400 -0.069 0.000 2.444 421 K HA 0.145 4.464 4.320 -0.001 0.000 0.193 421 K C 1.140 177.668 176.600 -0.120 0.000 1.024 421 K CA 0.481 56.720 56.287 -0.081 0.000 1.077 421 K CB 0.233 32.708 32.500 -0.042 0.000 0.833 421 K HN 0.291 nan 8.250 nan 0.000 0.517 422 G N 2.756 111.446 108.800 -0.183 0.000 2.390 422 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.299 422 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.299 422 G C 0.045 174.874 174.900 -0.118 0.000 1.002 422 G CA 0.080 45.062 45.100 -0.196 0.000 0.979 422 G HN 0.283 nan 8.290 nan 0.000 0.513 423 I N 0.745 121.270 120.570 -0.075 0.000 2.588 423 I HA 0.161 4.331 4.170 -0.001 0.000 0.283 423 I C -1.497 174.593 176.117 -0.044 0.000 1.119 423 I CA -2.069 59.198 61.300 -0.056 0.000 1.419 423 I CB 0.852 38.834 38.000 -0.031 0.000 1.394 423 I HN -0.042 nan 8.210 nan 0.000 0.562 424 P HA -0.004 nan 4.420 nan 0.000 0.265 424 P C -0.164 177.126 177.300 -0.017 0.000 1.187 424 P CA 0.180 63.249 63.100 -0.052 0.000 0.766 424 P CB 0.402 32.046 31.700 -0.095 0.000 0.820 425 K N 0.253 120.659 120.400 0.009 0.000 3.584 425 K HA -0.181 4.138 4.320 -0.001 0.000 0.300 425 K C 0.508 177.130 176.600 0.037 0.000 1.285 425 K CA 1.499 57.794 56.287 0.014 0.000 1.008 425 K CB -1.235 31.255 32.500 -0.017 0.000 1.271 425 K HN 0.416 nan 8.250 nan 0.000 0.447 426 K N -0.397 120.037 120.400 0.057 0.000 2.564 426 K HA 0.248 4.567 4.320 -0.001 0.000 0.205 426 K C 0.267 176.989 176.600 0.204 0.000 1.053 426 K CA -0.013 56.335 56.287 0.102 0.000 1.072 426 K CB 0.385 32.926 32.500 0.068 0.000 0.822 426 K HN 0.304 nan 8.250 nan 0.000 0.497 427 N N 0.169 118.982 118.700 0.189 0.000 2.205 427 N HA 0.004 4.744 4.740 -0.001 0.000 0.201 427 N C -0.910 174.825 175.510 0.375 0.000 1.128 427 N CA 0.013 53.157 53.050 0.156 0.000 0.867 427 N CB 0.711 39.235 38.487 0.062 0.000 0.996 427 N HN 0.042 nan 8.380 nan 0.000 0.503 428 C N 1.587 121.170 119.300 0.471 0.000 2.887 428 C HA 0.389 4.848 4.460 -0.001 0.000 0.379 428 C C -1.395 173.760 174.990 0.275 0.000 1.064 428 C CA -0.786 58.500 59.018 0.447 0.000 1.282 428 C CB -0.624 27.326 27.740 0.349 0.000 1.749 428 C HN 0.107 nan 8.230 nan 0.000 0.489 429 L N 5.769 127.114 121.223 0.204 0.000 2.265 429 L HA 0.742 5.082 4.340 -0.001 0.000 0.289 429 L C 0.712 177.619 176.870 0.063 0.000 1.033 429 L CA -0.146 54.707 54.840 0.021 0.000 0.814 429 L CB 1.266 43.264 42.059 -0.102 0.000 1.203 429 L HN 0.763 nan 8.230 nan 0.000 0.423 430 A N 3.627 126.422 122.820 -0.041 0.000 2.310 430 A HA 0.786 5.106 4.320 -0.001 0.000 0.299 430 A C -0.933 176.517 177.584 -0.225 0.000 1.147 430 A CA -0.238 51.824 52.037 0.042 0.000 0.818 430 A CB 0.318 19.365 19.000 0.079 0.000 1.096 430 A HN 0.549 nan 8.150 nan 0.000 0.495 431 F N 1.648 121.596 119.950 -0.004 0.000 2.427 431 F HA 0.594 5.120 4.527 -0.001 0.000 0.348 431 F C -0.068 175.642 175.800 -0.149 0.000 1.125 431 F CA -0.174 57.705 58.000 -0.201 0.000 0.989 431 F CB 1.691 40.473 39.000 -0.364 0.000 1.165 431 F HN 0.315 nan 8.300 nan 0.000 0.442 432 I N 2.183 122.730 120.570 -0.039 0.000 2.582 432 I HA 0.861 5.031 4.170 -0.001 0.000 0.292 432 I C -0.058 176.100 176.117 0.068 0.000 1.066 432 I CA -0.380 60.942 61.300 0.037 0.000 1.053 432 I CB 2.280 40.284 38.000 0.007 0.000 1.241 432 I HN 0.720 nan 8.210 nan 0.000 0.421 433 G N 5.658 114.520 108.800 0.103 0.000 2.321 433 G HA2 0.297 4.256 3.960 -0.001 0.000 0.298 433 G HA3 0.297 4.256 3.960 -0.001 0.000 0.298 433 G C -3.386 171.585 174.900 0.118 0.000 1.385 433 G CA -0.733 44.441 45.100 0.123 0.000 0.856 433 G HN 0.275 nan 8.290 nan 0.000 0.584 434 P HA 0.370 nan 4.420 nan 0.000 0.274 434 P C -2.654 174.708 177.300 0.102 0.000 1.237 434 P CA -1.230 61.923 63.100 0.089 0.000 0.793 434 P CB -0.133 31.608 31.700 0.069 0.000 0.977 435 P HA -0.086 nan 4.420 nan 0.000 0.263 435 P C 0.069 177.429 177.300 0.101 0.000 1.168 435 P CA 0.993 64.148 63.100 0.092 0.000 0.759 435 P CB -0.482 31.263 31.700 0.075 0.000 0.782 436 N N 0.414 119.182 118.700 0.114 0.000 2.753 436 N HA -0.142 4.598 4.740 -0.001 0.000 0.252 436 N C -0.305 175.296 175.510 0.150 0.000 1.071 436 N CA 0.904 54.028 53.050 0.122 0.000 0.690 436 N CB -1.210 37.336 38.487 0.099 0.000 0.906 436 N HN 0.526 nan 8.380 nan 0.000 0.552 437 T N -2.354 112.316 114.554 0.194 0.000 3.252 437 T HA 0.497 4.847 4.350 -0.001 0.000 0.286 437 T C 1.214 176.123 174.700 0.348 0.000 1.013 437 T CA 0.362 62.599 62.100 0.227 0.000 0.914 437 T CB 0.706 69.711 68.868 0.229 0.000 1.131 437 T HN 0.921 nan 8.240 nan 0.000 0.529 438 G N 2.259 111.246 108.800 0.312 0.000 2.160 438 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.251 438 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.251 438 G C 0.809 175.950 174.900 0.402 0.000 1.008 438 G CA 0.622 45.910 45.100 0.314 0.000 0.724 438 G HN 0.600 nan 8.290 nan 0.000 0.514 439 K N 0.308 120.950 120.400 0.402 0.000 2.002 439 K HA -0.031 4.289 4.320 -0.001 0.000 0.209 439 K C 2.714 179.375 176.600 0.101 0.000 1.048 439 K CA 1.641 58.095 56.287 0.279 0.000 0.930 439 K CB -0.357 32.251 32.500 0.180 0.000 0.714 439 K HN 0.321 nan 8.250 nan 0.000 0.438 440 S N 1.392 117.146 115.700 0.090 0.000 2.351 440 S HA -0.212 4.257 4.470 -0.001 0.000 0.220 440 S C 1.821 176.432 174.600 0.017 0.000 1.035 440 S CA 1.392 59.620 58.200 0.045 0.000 1.031 440 S CB -0.311 62.921 63.200 0.054 0.000 0.928 440 S HN 0.269 nan 8.310 nan 0.000 0.433 441 M N 1.413 121.023 119.600 0.016 0.000 2.907 441 M HA -0.234 4.246 4.480 -0.001 0.000 0.263 441 M C 2.084 178.333 176.300 -0.086 0.000 1.036 441 M CA 2.000 57.272 55.300 -0.048 0.000 1.047 441 M CB -1.350 31.202 32.600 -0.079 0.000 1.284 441 M HN 0.403 nan 8.290 nan 0.000 0.500 442 L N 0.023 121.184 121.223 -0.104 0.000 2.044 442 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 442 L C 2.513 179.355 176.870 -0.046 0.000 1.075 442 L CA 1.909 56.687 54.840 -0.103 0.000 0.747 442 L CB -0.989 41.053 42.059 -0.029 0.000 0.903 442 L HN 0.537 nan 8.230 nan 0.000 0.435 443 C N 0.097 119.308 119.300 -0.149 0.000 2.446 443 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 443 C C 2.520 177.487 174.990 -0.038 0.000 1.275 443 C CA 1.226 60.141 59.018 -0.173 0.000 1.727 443 C CB -1.515 26.111 27.740 -0.190 0.000 2.010 443 C HN 0.666 nan 8.230 nan 0.000 0.486 444 N N 1.273 119.978 118.700 0.008 0.000 2.069 444 N HA -0.158 4.581 4.740 -0.001 0.000 0.191 444 N C 1.950 177.523 175.510 0.104 0.000 1.031 444 N CA 2.040 55.127 53.050 0.061 0.000 0.852 444 N CB -0.161 38.359 38.487 0.054 0.000 1.018 444 N HN 0.643 nan 8.380 nan 0.000 0.423 445 S N 0.548 116.316 115.700 0.114 0.000 2.370 445 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 445 S C 1.899 176.622 174.600 0.205 0.000 1.033 445 S CA 0.880 59.224 58.200 0.240 0.000 1.011 445 S CB -0.620 62.784 63.200 0.340 0.000 0.852 445 S HN 0.258 nan 8.310 nan 0.000 0.457 446 L N 1.236 122.419 121.223 -0.067 0.000 2.027 446 L HA 0.147 4.486 4.340 -0.001 0.000 0.206 446 L C 2.335 179.109 176.870 -0.160 0.000 1.074 446 L CA 1.481 55.935 54.840 -0.644 0.000 0.745 446 L CB -0.736 40.876 42.059 -0.746 0.000 0.898 446 L HN 0.253 nan 8.230 nan 0.000 0.433 447 I N -0.348 120.221 120.570 -0.001 0.000 2.286 447 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 447 I C 2.578 178.765 176.117 0.118 0.000 1.115 447 I CA 1.512 62.870 61.300 0.097 0.000 1.392 447 I CB -1.229 36.839 38.000 0.113 0.000 1.065 447 I HN 0.539 nan 8.210 nan 0.000 0.418 448 H N 0.540 119.647 119.070 0.061 0.000 2.270 448 H HA -0.263 4.292 4.556 -0.001 0.000 0.299 448 H C 2.292 177.671 175.328 0.084 0.000 1.077 448 H CA 2.063 58.159 56.048 0.079 0.000 1.294 448 H CB -0.652 29.173 29.762 0.104 0.000 1.371 448 H HN 0.234 nan 8.280 nan 0.000 0.491 449 F N 1.544 121.604 119.950 0.183 0.000 2.087 449 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 449 F C 2.386 178.161 175.800 -0.042 0.000 1.100 449 F CA 1.641 59.699 58.000 0.097 0.000 1.226 449 F CB -0.671 38.370 39.000 0.068 0.000 0.983 449 F HN 0.133 nan 8.300 nan 0.000 0.479 450 L N -0.230 120.943 121.223 -0.082 0.000 2.478 450 L HA 0.144 4.484 4.340 -0.001 0.000 0.223 450 L C 1.781 178.644 176.870 -0.011 0.000 1.140 450 L CA 0.672 55.458 54.840 -0.089 0.000 0.842 450 L CB -0.989 41.163 42.059 0.155 0.000 0.953 450 L HN 0.482 nan 8.230 nan 0.000 0.452 451 G N 0.069 108.818 108.800 -0.085 0.000 2.160 451 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 451 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 451 G C 0.573 175.491 174.900 0.031 0.000 1.008 451 G CA 0.030 45.095 45.100 -0.058 0.000 0.724 451 G HN 0.513 nan 8.290 nan 0.000 0.514 452 G N -0.401 108.432 108.800 0.054 0.000 2.588 452 G HA2 0.705 4.665 3.960 -0.001 0.000 0.278 452 G HA3 0.705 4.665 3.960 -0.001 0.000 0.278 452 G C 0.493 175.427 174.900 0.057 0.000 1.307 452 G CA 0.693 45.831 45.100 0.063 0.000 1.016 452 G HN 1.563 nan 8.290 nan 0.000 0.503 453 S N -2.043 113.696 115.700 0.064 0.000 2.648 453 S HA 0.691 5.160 4.470 -0.001 0.000 0.305 453 S C -0.789 173.867 174.600 0.094 0.000 1.094 453 S CA -0.785 57.455 58.200 0.067 0.000 0.983 453 S CB 1.996 65.226 63.200 0.050 0.000 1.101 453 S HN 0.551 nan 8.310 nan 0.000 0.514 454 V N 1.879 121.852 119.914 0.098 0.000 2.459 454 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 454 V C -0.553 175.624 176.094 0.138 0.000 1.029 454 V CA -0.688 61.683 62.300 0.117 0.000 0.874 454 V CB 0.817 32.703 31.823 0.104 0.000 0.985 454 V HN 0.799 nan 8.190 nan 0.000 0.438 455 L N 3.327 124.662 121.223 0.187 0.000 2.346 455 L HA 0.705 5.045 4.340 -0.001 0.000 0.276 455 L C -0.129 176.910 176.870 0.281 0.000 1.006 455 L CA -0.402 54.606 54.840 0.281 0.000 0.817 455 L CB 2.102 44.393 42.059 0.387 0.000 1.272 455 L HN 0.558 nan 8.230 nan 0.000 0.421 456 S N 2.137 117.983 115.700 0.244 0.000 2.530 456 S HA 0.428 4.897 4.470 -0.001 0.000 0.322 456 S C -0.750 173.827 174.600 -0.038 0.000 1.085 456 S CA -0.429 57.828 58.200 0.096 0.000 1.096 456 S CB 1.159 64.378 63.200 0.032 0.000 0.988 456 S HN 0.437 nan 8.310 nan 0.000 0.466 457 F N 4.154 123.832 119.950 -0.453 0.000 2.404 457 F HA 0.569 5.096 4.527 -0.001 0.000 0.359 457 F C 0.889 176.364 175.800 -0.540 0.000 1.134 457 F CA -0.755 56.659 58.000 -0.977 0.000 1.160 457 F CB -0.029 38.154 39.000 -1.362 0.000 1.186 457 F HN 0.711 nan 8.300 nan 0.000 0.526 458 A N 5.040 127.312 122.820 -0.913 0.000 1.861 458 A HA 0.134 4.454 4.320 -0.001 0.000 0.214 458 A C 0.775 177.807 177.584 -0.920 0.000 1.322 458 A CA 1.383 53.023 52.037 -0.661 0.000 0.601 458 A CB -0.447 18.302 19.000 -0.417 0.000 0.966 458 A HN 0.717 nan 8.150 nan 0.000 0.471 459 N N -4.684 113.452 118.700 -0.940 0.000 3.451 459 N HA 0.179 4.918 4.740 -0.001 0.000 0.272 459 N C 1.129 176.239 175.510 -0.667 0.000 1.395 459 N CA -0.096 52.426 53.050 -0.880 0.000 0.818 459 N CB -0.382 37.808 38.487 -0.495 0.000 3.402 459 N HN 0.290 nan 8.380 nan 0.000 0.400 460 H N 1.491 120.428 119.070 -0.222 0.000 2.290 460 H HA 0.031 4.586 4.556 -0.001 0.000 0.298 460 H C 1.063 176.346 175.328 -0.075 0.000 1.087 460 H CA 1.422 57.424 56.048 -0.076 0.000 1.291 460 H CB -0.083 29.678 29.762 -0.002 0.000 1.369 460 H HN 0.322 nan 8.280 nan 0.000 0.492 461 K N 1.050 121.465 120.400 0.024 0.000 2.362 461 K HA -0.095 4.224 4.320 -0.001 0.000 0.202 461 K C 1.774 178.406 176.600 0.054 0.000 1.045 461 K CA 1.136 57.446 56.287 0.039 0.000 0.936 461 K CB -0.084 32.416 32.500 0.000 0.000 0.747 461 K HN 0.271 nan 8.250 nan 0.000 0.467 462 S N 0.363 116.008 115.700 -0.091 0.000 2.805 462 S HA -0.114 4.355 4.470 -0.001 0.000 0.230 462 S C 1.442 176.193 174.600 0.251 0.000 0.968 462 S CA 0.151 58.309 58.200 -0.070 0.000 0.976 462 S CB -0.553 62.276 63.200 -0.618 0.000 0.787 462 S HN 0.321 nan 8.310 nan 0.000 0.533 463 H N 1.622 120.794 119.070 0.169 0.000 2.330 463 H HA -0.214 4.341 4.556 -0.001 0.000 0.290 463 H C 0.448 175.791 175.328 0.024 0.000 1.111 463 H CA 2.209 58.308 56.048 0.086 0.000 1.226 463 H CB -0.382 29.341 29.762 -0.064 0.000 1.355 463 H HN 0.670 nan 8.280 nan 0.000 0.485 464 F N 0.916 121.022 119.950 0.259 0.000 2.692 464 F HA 0.006 4.532 4.527 -0.001 0.000 0.303 464 F C 1.907 177.771 175.800 0.105 0.000 1.114 464 F CA -0.321 57.766 58.000 0.145 0.000 1.361 464 F CB -0.206 38.896 39.000 0.169 0.000 1.063 464 F HN 0.341 nan 8.300 nan 0.000 0.550 465 W N 0.400 121.749 121.300 0.082 0.000 2.350 465 W HA -0.156 4.504 4.660 -0.001 0.000 0.289 465 W C 0.764 177.301 176.519 0.029 0.000 1.215 465 W CA 0.873 58.246 57.345 0.047 0.000 1.236 465 W CB -1.314 28.149 29.460 0.006 0.000 1.130 465 W HN 0.160 nan 8.180 nan 0.000 0.541 466 L N 1.543 122.396 121.223 -0.616 0.000 2.599 466 L HA 0.105 4.445 4.340 -0.001 0.000 0.230 466 L C 2.885 179.610 176.870 -0.242 0.000 1.141 466 L CA 0.453 54.922 54.840 -0.619 0.000 0.877 466 L CB -0.978 40.604 42.059 -0.795 0.000 1.009 466 L HN -0.048 nan 8.230 nan 0.000 0.447 467 A N 0.749 123.522 122.820 -0.080 0.000 1.958 467 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 467 A C 2.515 180.097 177.584 -0.004 0.000 1.178 467 A CA 2.361 54.407 52.037 0.015 0.000 0.642 467 A CB -0.542 18.541 19.000 0.139 0.000 0.816 467 A HN 0.532 nan 8.150 nan 0.000 0.453 468 S N 0.233 115.928 115.700 -0.009 0.000 2.402 468 S HA -0.043 4.426 4.470 -0.001 0.000 0.229 468 S C 1.714 176.295 174.600 -0.033 0.000 1.021 468 S CA 1.173 59.370 58.200 -0.005 0.000 0.974 468 S CB -0.665 62.544 63.200 0.015 0.000 0.800 468 S HN 0.491 nan 8.310 nan 0.000 0.484 469 L N 1.464 122.645 121.223 -0.070 0.000 2.197 469 L HA -0.182 4.157 4.340 -0.001 0.000 0.215 469 L C 2.847 179.673 176.870 -0.073 0.000 1.095 469 L CA 1.127 55.916 54.840 -0.086 0.000 0.764 469 L CB -0.917 41.060 42.059 -0.137 0.000 0.897 469 L HN 0.453 nan 8.230 nan 0.000 0.436 470 A N -1.086 121.699 122.820 -0.059 0.000 2.234 470 A HA -0.243 4.076 4.320 -0.001 0.000 0.216 470 A C 1.695 179.257 177.584 -0.036 0.000 1.167 470 A CA 2.259 54.270 52.037 -0.042 0.000 0.698 470 A CB -0.317 18.671 19.000 -0.021 0.000 0.779 470 A HN 0.498 nan 8.150 nan 0.000 0.475 471 D N -3.051 117.326 120.400 -0.039 0.000 2.123 471 D HA 0.059 4.698 4.640 -0.001 0.000 0.323 471 D C 0.547 176.817 176.300 -0.050 0.000 1.075 471 D CA 0.939 54.919 54.000 -0.032 0.000 0.892 471 D CB 0.353 41.148 40.800 -0.009 0.000 1.716 471 D HN 0.321 nan 8.370 nan 0.000 0.531 472 T N -0.825 113.695 114.554 -0.057 0.000 2.882 472 T HA 0.335 4.684 4.350 -0.001 0.000 0.287 472 T C 1.146 175.758 174.700 -0.147 0.000 1.014 472 T CA -0.553 61.503 62.100 -0.075 0.000 1.049 472 T CB 1.536 70.382 68.868 -0.037 0.000 1.001 472 T HN -0.149 nan 8.240 nan 0.000 0.525 473 R N 0.414 120.774 120.500 -0.233 0.000 2.193 473 R HA 0.383 4.723 4.340 -0.001 0.000 0.213 473 R C 0.805 176.952 176.300 -0.255 0.000 1.055 473 R CA 0.494 56.376 56.100 -0.364 0.000 0.995 473 R CB -0.961 28.864 30.300 -0.791 0.000 0.893 473 R HN 0.849 nan 8.270 nan 0.000 0.459 474 A N -0.444 122.301 122.820 -0.126 0.000 2.610 474 A HA 0.795 5.114 4.320 -0.001 0.000 0.291 474 A C -1.610 176.015 177.584 0.068 0.000 1.086 474 A CA -0.120 51.894 52.037 -0.038 0.000 0.677 474 A CB 1.649 20.693 19.000 0.073 0.000 1.278 474 A HN 0.150 nan 8.150 nan 0.000 0.414 475 A N 0.021 122.935 122.820 0.157 0.000 2.587 475 A HA 0.802 5.121 4.320 -0.001 0.000 0.293 475 A C -1.551 176.177 177.584 0.240 0.000 1.087 475 A CA -0.317 51.816 52.037 0.161 0.000 0.692 475 A CB 1.330 20.389 19.000 0.099 0.000 1.291 475 A HN 2.096 nan 8.150 nan 0.000 0.407 476 L N 1.680 123.021 121.223 0.197 0.000 2.381 476 L HA 0.750 5.089 4.340 -0.001 0.000 0.274 476 L C -1.567 175.420 176.870 0.196 0.000 0.988 476 L CA -0.816 54.143 54.840 0.198 0.000 0.824 476 L CB 1.804 43.951 42.059 0.147 0.000 1.263 476 L HN 0.457 nan 8.230 nan 0.000 0.410 477 V N 3.692 123.734 119.914 0.213 0.000 2.368 477 V HA 0.166 4.286 4.120 -0.001 0.000 0.266 477 V C -0.150 176.012 176.094 0.113 0.000 1.045 477 V CA -0.276 62.150 62.300 0.210 0.000 0.899 477 V CB 1.028 32.995 31.823 0.241 0.000 1.006 477 V HN 0.704 nan 8.190 nan 0.000 0.470 478 D N 4.098 124.563 120.400 0.107 0.000 2.348 478 D HA 0.162 4.801 4.640 -0.001 0.000 0.253 478 D C 0.238 176.557 176.300 0.031 0.000 1.161 478 D CA 0.211 54.252 54.000 0.068 0.000 0.876 478 D CB 0.494 41.337 40.800 0.072 0.000 1.160 478 D HN 0.676 nan 8.370 nan 0.000 0.459 479 D N 2.460 122.874 120.400 0.024 0.000 3.218 479 D HA -0.220 4.419 4.640 -0.001 0.000 0.213 479 D C -0.965 175.303 176.300 -0.053 0.000 1.192 479 D CA 0.675 54.680 54.000 0.008 0.000 0.940 479 D CB -0.430 40.387 40.800 0.028 0.000 0.841 479 D HN 0.437 nan 8.370 nan 0.000 0.391 480 A N 3.093 125.816 122.820 -0.162 0.000 2.491 480 A HA 0.448 4.768 4.320 -0.001 0.000 0.261 480 A C 1.001 178.453 177.584 -0.220 0.000 1.101 480 A CA 0.512 52.315 52.037 -0.390 0.000 0.772 480 A CB 0.528 18.896 19.000 -1.054 0.000 1.043 480 A HN 0.525 nan 8.150 nan 0.000 0.501 481 T N 0.344 114.831 114.554 -0.112 0.000 2.824 481 T HA 0.237 4.587 4.350 -0.001 0.000 0.277 481 T C 1.410 176.168 174.700 0.096 0.000 0.975 481 T CA 0.472 62.599 62.100 0.044 0.000 0.966 481 T CB 0.443 69.359 68.868 0.080 0.000 1.054 481 T HN 0.843 nan 8.240 nan 0.000 0.533 482 H N 1.647 120.820 119.070 0.173 0.000 2.352 482 H HA 0.038 4.593 4.556 -0.001 0.000 0.299 482 H C 2.140 177.634 175.328 0.277 0.000 1.097 482 H CA 2.695 58.926 56.048 0.305 0.000 1.311 482 H CB -0.859 29.084 29.762 0.301 0.000 1.377 482 H HN 0.659 nan 8.280 nan 0.000 0.504 483 A N 0.181 122.901 122.820 -0.167 0.000 1.940 483 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 483 A C 2.948 180.453 177.584 -0.132 0.000 1.176 483 A CA 1.463 53.421 52.037 -0.132 0.000 0.631 483 A CB -1.681 17.378 19.000 0.099 0.000 0.814 483 A HN 0.713 nan 8.150 nan 0.000 0.446 484 C N -1.677 117.448 119.300 -0.292 0.000 2.413 484 C HA -0.165 4.295 4.460 -0.001 0.000 0.277 484 C C 2.422 177.284 174.990 -0.214 0.000 1.265 484 C CA 1.128 59.702 59.018 -0.741 0.000 1.752 484 C CB -1.677 25.707 27.740 -0.593 0.000 1.998 484 C HN 0.761 nan 8.230 nan 0.000 0.489 485 W N 0.233 121.489 121.300 -0.074 0.000 2.388 485 W HA 0.002 4.661 4.660 -0.001 0.000 0.294 485 W C 2.877 179.441 176.519 0.075 0.000 1.212 485 W CA 0.595 57.848 57.345 -0.153 0.000 1.271 485 W CB -0.310 28.790 29.460 -0.601 0.000 1.126 485 W HN 0.208 nan 8.180 nan 0.000 0.535 486 R N -0.769 119.968 120.500 0.395 0.000 2.120 486 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 486 R C 1.975 178.449 176.300 0.289 0.000 1.123 486 R CA 1.549 57.870 56.100 0.368 0.000 0.975 486 R CB -0.812 29.626 30.300 0.229 0.000 0.866 486 R HN 0.308 nan 8.270 nan 0.000 0.446 487 Y N 0.476 120.854 120.300 0.130 0.000 2.145 487 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 487 Y C 1.841 177.885 175.900 0.240 0.000 1.145 487 Y CA 1.587 59.789 58.100 0.170 0.000 1.148 487 Y CB -0.391 37.990 38.460 -0.130 0.000 0.981 487 Y HN -0.117 nan 8.280 nan 0.000 0.507 488 F N 0.577 120.718 119.950 0.318 0.000 2.043 488 F HA -0.310 4.216 4.527 -0.001 0.000 0.297 488 F C 2.421 178.329 175.800 0.181 0.000 1.121 488 F CA 2.097 60.263 58.000 0.277 0.000 1.199 488 F CB -0.781 38.436 39.000 0.361 0.000 0.968 488 F HN 0.114 nan 8.300 nan 0.000 0.478 489 D N -0.765 119.882 120.400 0.412 0.000 2.158 489 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 489 D C 2.014 178.341 176.300 0.045 0.000 0.995 489 D CA 1.948 56.107 54.000 0.265 0.000 0.846 489 D CB -0.169 40.828 40.800 0.327 0.000 0.941 489 D HN 0.174 nan 8.370 nan 0.000 0.456 490 T N -1.804 112.706 114.554 -0.073 0.000 2.866 490 T HA -0.008 4.342 4.350 -0.001 0.000 0.250 490 T C 1.146 175.553 174.700 -0.488 0.000 1.033 490 T CA 0.811 62.686 62.100 -0.376 0.000 1.145 490 T CB -0.215 68.283 68.868 -0.617 0.000 0.866 490 T HN 0.231 nan 8.240 nan 0.000 0.434 491 Y N -0.267 119.860 120.300 -0.288 0.000 2.430 491 Y HA 0.389 4.938 4.550 -0.001 0.000 0.248 491 Y C 1.205 176.961 175.900 -0.240 0.000 1.108 491 Y CA -0.238 57.652 58.100 -0.350 0.000 1.264 491 Y CB 0.653 38.700 38.460 -0.689 0.000 1.172 491 Y HN 0.030 nan 8.280 nan 0.000 0.520 492 L N -0.220 120.983 121.223 -0.032 0.000 2.857 492 L HA 0.248 4.587 4.340 -0.001 0.000 0.249 492 L C 1.455 178.388 176.870 0.106 0.000 1.172 492 L CA 0.445 55.278 54.840 -0.013 0.000 0.980 492 L CB -0.346 41.599 42.059 -0.190 0.000 1.299 492 L HN 0.216 nan 8.230 nan 0.000 0.535 493 R N 0.185 120.768 120.500 0.138 0.000 2.081 493 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 493 R C 1.831 178.271 176.300 0.234 0.000 1.131 493 R CA 1.507 57.755 56.100 0.248 0.000 0.960 493 R CB -0.157 30.293 30.300 0.250 0.000 0.856 493 R HN 0.475 nan 8.270 nan 0.000 0.436 494 N N 0.443 119.252 118.700 0.181 0.000 2.069 494 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 494 N C 1.863 177.484 175.510 0.185 0.000 1.031 494 N CA 1.134 54.327 53.050 0.239 0.000 0.852 494 N CB -0.142 38.437 38.487 0.153 0.000 1.018 494 N HN 0.254 nan 8.380 nan 0.000 0.423 495 A N 1.770 124.653 122.820 0.104 0.000 1.865 495 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 495 A C 2.213 179.837 177.584 0.067 0.000 1.191 495 A CA 1.189 53.259 52.037 0.055 0.000 0.623 495 A CB -0.867 18.138 19.000 0.008 0.000 0.826 495 A HN 0.190 nan 8.150 nan 0.000 0.444 496 L N -0.631 120.667 121.223 0.124 0.000 2.131 496 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 496 L C 1.249 178.162 176.870 0.072 0.000 1.092 496 L CA 1.165 56.085 54.840 0.135 0.000 0.759 496 L CB -0.505 41.680 42.059 0.211 0.000 0.903 496 L HN 0.278 nan 8.230 nan 0.000 0.435 497 D N -0.242 120.207 120.400 0.081 0.000 2.340 497 D HA 0.094 4.733 4.640 -0.001 0.000 0.220 497 D C 1.587 177.722 176.300 -0.275 0.000 1.039 497 D CA 0.971 54.969 54.000 -0.002 0.000 0.866 497 D CB 0.687 41.602 40.800 0.190 0.000 0.913 497 D HN 0.371 nan 8.370 nan 0.000 0.523 498 G N 0.101 108.773 108.800 -0.214 0.000 2.159 498 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.227 498 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.227 498 G C -0.109 174.592 174.900 -0.332 0.000 0.986 498 G CA -0.349 44.572 45.100 -0.299 0.000 0.651 498 G HN 0.243 nan 8.290 nan 0.000 0.523 499 Y N 0.663 120.963 120.300 0.001 0.000 2.335 499 Y HA 0.545 5.094 4.550 -0.001 0.000 0.323 499 Y C -1.678 174.212 175.900 -0.015 0.000 1.224 499 Y CA -2.539 55.558 58.100 -0.005 0.000 1.241 499 Y CB 0.530 38.993 38.460 0.004 0.000 1.235 499 Y HN -0.057 nan 8.280 nan 0.000 0.492 500 P HA 0.043 nan 4.420 nan 0.000 0.266 500 P C -1.027 176.300 177.300 0.045 0.000 1.195 500 P CA 0.117 63.256 63.100 0.065 0.000 0.768 500 P CB 0.702 32.432 31.700 0.051 0.000 0.838 501 V N 2.524 122.442 119.914 0.006 0.000 2.789 501 V HA 0.395 4.514 4.120 -0.001 0.000 0.311 501 V C -0.368 175.704 176.094 -0.036 0.000 1.073 501 V CA -0.665 61.625 62.300 -0.016 0.000 0.921 501 V CB 2.232 34.036 31.823 -0.031 0.000 1.009 501 V HN 0.501 nan 8.190 nan 0.000 0.426 502 S N 6.211 121.886 115.700 -0.042 0.000 2.481 502 S HA 0.531 5.001 4.470 -0.001 0.000 0.276 502 S C -0.457 174.097 174.600 -0.078 0.000 1.247 502 S CA -0.286 57.884 58.200 -0.049 0.000 1.053 502 S CB -0.201 62.973 63.200 -0.043 0.000 0.925 502 S HN 0.515 nan 8.310 nan 0.000 0.491 503 I N 4.441 124.967 120.570 -0.073 0.000 2.382 503 I HA 0.248 4.417 4.170 -0.001 0.000 0.285 503 I C -0.227 175.853 176.117 -0.062 0.000 1.007 503 I CA -0.738 60.504 61.300 -0.097 0.000 1.142 503 I CB 1.522 39.463 38.000 -0.099 0.000 1.289 503 I HN 0.525 nan 8.210 nan 0.000 0.453 504 D N 6.905 127.246 120.400 -0.098 0.000 2.350 504 D HA 0.310 4.949 4.640 -0.001 0.000 0.249 504 D C -0.170 176.208 176.300 0.131 0.000 1.119 504 D CA 0.209 54.188 54.000 -0.036 0.000 0.886 504 D CB 0.966 41.658 40.800 -0.180 0.000 1.195 504 D HN 0.389 nan 8.370 nan 0.000 0.437 505 R N 2.587 123.246 120.500 0.265 0.000 2.919 505 R HA 0.340 4.679 4.340 -0.001 0.000 0.260 505 R C 0.986 177.567 176.300 0.469 0.000 1.067 505 R CA -0.866 55.445 56.100 0.352 0.000 1.003 505 R CB 1.163 31.561 30.300 0.164 0.000 1.192 505 R HN 0.157 nan 8.270 nan 0.000 0.488 506 K N 0.588 121.098 120.400 0.184 0.000 1.969 506 K HA -0.078 4.241 4.320 -0.001 0.000 0.220 506 K C 0.617 177.318 176.600 0.169 0.000 1.040 506 K CA 1.491 57.729 56.287 -0.082 0.000 0.981 506 K CB -0.181 32.197 32.500 -0.204 0.000 0.746 506 K HN 0.364 nan 8.250 nan 0.000 0.444 507 H N 0.889 119.943 119.070 -0.026 0.000 2.375 507 H HA 0.316 4.872 4.556 -0.001 0.000 0.230 507 H C -1.135 174.206 175.328 0.023 0.000 1.511 507 H CA -0.394 55.656 56.048 0.003 0.000 1.215 507 H CB -0.251 29.498 29.762 -0.021 0.000 1.580 507 H HN 0.134 nan 8.280 nan 0.000 0.537 508 K N -1.154 119.286 120.400 0.067 0.000 2.617 508 K HA 0.691 5.011 4.320 -0.001 0.000 0.293 508 K C -1.002 175.623 176.600 0.042 0.000 1.034 508 K CA -1.285 55.029 56.287 0.045 0.000 0.884 508 K CB 1.235 33.769 32.500 0.058 0.000 1.541 508 K HN 0.066 nan 8.250 nan 0.000 0.409 509 A N 0.793 123.629 122.820 0.027 0.000 2.445 509 A HA 0.529 4.848 4.320 -0.001 0.000 0.242 509 A C 0.403 178.007 177.584 0.033 0.000 1.075 509 A CA 0.255 52.305 52.037 0.023 0.000 0.777 509 A CB -0.031 18.975 19.000 0.010 0.000 1.013 509 A HN 0.809 nan 8.150 nan 0.000 0.493 510 A N 1.384 124.222 122.820 0.029 0.000 2.448 510 A HA 0.499 4.819 4.320 -0.001 0.000 0.239 510 A C 0.170 177.758 177.584 0.005 0.000 1.080 510 A CA 0.086 52.134 52.037 0.019 0.000 0.779 510 A CB -0.035 18.968 19.000 0.004 0.000 1.026 510 A HN 1.263 nan 8.150 nan 0.000 0.499 511 V N 1.020 120.931 119.914 -0.005 0.000 2.914 511 V HA 0.408 4.528 4.120 -0.001 0.000 0.314 511 V C -0.258 175.823 176.094 -0.021 0.000 1.084 511 V CA -0.633 61.661 62.300 -0.011 0.000 0.963 511 V CB 1.847 33.664 31.823 -0.011 0.000 1.025 511 V HN 0.961 nan 8.190 nan 0.000 0.432 512 Q N 2.633 122.422 119.800 -0.018 0.000 2.322 512 Q HA 0.790 5.129 4.340 -0.001 0.000 0.265 512 Q C -1.489 174.498 176.000 -0.021 0.000 0.985 512 Q CA -0.460 55.331 55.803 -0.019 0.000 0.849 512 Q CB 2.092 30.823 28.738 -0.012 0.000 1.274 512 Q HN 0.659 nan 8.270 nan 0.000 0.449 513 I N -0.792 119.762 120.570 -0.027 0.000 3.093 513 I HA 0.294 4.464 4.170 -0.001 0.000 0.308 513 I C -0.979 175.118 176.117 -0.034 0.000 1.303 513 I CA -1.347 59.933 61.300 -0.033 0.000 0.975 513 I CB 1.195 39.167 38.000 -0.046 0.000 1.286 513 I HN 0.343 nan 8.210 nan 0.000 0.459 514 K N 2.087 122.462 120.400 -0.041 0.000 2.416 514 K HA 0.679 4.999 4.320 -0.001 0.000 0.283 514 K C -0.050 176.508 176.600 -0.071 0.000 1.037 514 K CA -0.252 56.003 56.287 -0.053 0.000 0.995 514 K CB 0.563 33.023 32.500 -0.068 0.000 0.938 514 K HN 0.779 nan 8.250 nan 0.000 0.475 515 A N 5.078 127.859 122.820 -0.064 0.000 2.492 515 A HA 0.215 4.535 4.320 -0.001 0.000 0.254 515 A C -2.015 175.510 177.584 -0.098 0.000 1.091 515 A CA -1.193 50.801 52.037 -0.071 0.000 0.768 515 A CB -0.461 18.513 19.000 -0.044 0.000 1.028 515 A HN 0.637 nan 8.150 nan 0.000 0.498 516 P HA 0.246 nan 4.420 nan 0.000 0.271 516 P C -2.561 174.626 177.300 -0.188 0.000 1.233 516 P CA -1.076 61.922 63.100 -0.169 0.000 0.789 516 P CB -0.333 31.279 31.700 -0.146 0.000 0.951 517 P HA 0.082 nan 4.420 nan 0.000 0.265 517 P C -0.766 176.552 177.300 0.030 0.000 1.193 517 P CA 0.756 63.488 63.100 -0.612 0.000 0.765 517 P CB 0.241 30.816 31.700 -1.876 0.000 0.823 518 L N 3.716 125.228 121.223 0.482 0.000 2.322 518 L HA 0.460 4.800 4.340 -0.001 0.000 0.281 518 L C -0.007 177.279 176.870 0.693 0.000 1.014 518 L CA -0.781 54.396 54.840 0.562 0.000 0.815 518 L CB 1.142 43.465 42.059 0.440 0.000 1.247 518 L HN 0.169 nan 8.230 nan 0.000 0.421 519 L N 3.809 125.332 121.223 0.499 0.000 2.322 519 L HA 0.679 5.018 4.340 -0.001 0.000 0.279 519 L C -0.523 176.515 176.870 0.280 0.000 1.036 519 L CA -0.837 54.197 54.840 0.323 0.000 0.807 519 L CB 2.019 44.192 42.059 0.189 0.000 1.226 519 L HN 0.299 nan 8.230 nan 0.000 0.433 520 V N 0.366 120.450 119.914 0.284 0.000 2.823 520 V HA 0.599 4.719 4.120 -0.001 0.000 0.312 520 V C -0.116 176.117 176.094 0.231 0.000 1.072 520 V CA -0.660 61.748 62.300 0.178 0.000 0.937 520 V CB 2.156 34.010 31.823 0.051 0.000 1.013 520 V HN 0.871 nan 8.190 nan 0.000 0.430 521 T N -0.271 114.363 114.554 0.133 0.000 2.841 521 T HA 0.830 5.179 4.350 -0.001 0.000 0.283 521 T C -0.503 174.264 174.700 0.112 0.000 1.000 521 T CA -0.683 61.503 62.100 0.144 0.000 0.977 521 T CB 1.713 70.639 68.868 0.097 0.000 0.979 521 T HN 0.878 nan 8.240 nan 0.000 0.446 522 S N 1.070 116.868 115.700 0.162 0.000 2.587 522 S HA 0.399 4.869 4.470 -0.001 0.000 0.269 522 S C -0.335 174.369 174.600 0.173 0.000 1.154 522 S CA -0.863 57.445 58.200 0.181 0.000 0.824 522 S CB 1.179 64.588 63.200 0.350 0.000 1.118 522 S HN 0.799 nan 8.310 nan 0.000 0.462 523 N N 0.864 119.662 118.700 0.164 0.000 2.336 523 N HA 0.307 5.046 4.740 -0.001 0.000 0.189 523 N C -0.512 175.085 175.510 0.146 0.000 1.113 523 N CA 0.289 53.422 53.050 0.138 0.000 0.858 523 N CB 0.207 38.763 38.487 0.116 0.000 0.970 523 N HN 0.425 nan 8.380 nan 0.000 0.471 524 I N 0.680 121.379 120.570 0.215 0.000 2.328 524 I HA 0.078 4.247 4.170 -0.001 0.000 0.287 524 I C -0.459 175.691 176.117 0.056 0.000 1.012 524 I CA -0.672 60.745 61.300 0.195 0.000 1.195 524 I CB 1.138 39.353 38.000 0.357 0.000 1.350 524 I HN -0.091 nan 8.210 nan 0.000 0.464 525 D N 6.287 126.675 120.400 -0.021 0.000 2.435 525 D HA 0.015 4.654 4.640 -0.001 0.000 0.230 525 D C 1.169 177.337 176.300 -0.219 0.000 1.215 525 D CA 0.030 53.955 54.000 -0.124 0.000 0.947 525 D CB 1.161 41.909 40.800 -0.088 0.000 1.048 525 D HN 0.403 nan 8.370 nan 0.000 0.512 526 V N 4.038 123.677 119.914 -0.458 0.000 2.469 526 V HA -0.244 3.875 4.120 -0.001 0.000 0.251 526 V C 1.646 177.531 176.094 -0.348 0.000 1.064 526 V CA 1.557 63.556 62.300 -0.502 0.000 1.066 526 V CB -0.192 30.933 31.823 -1.163 0.000 0.667 526 V HN 0.493 nan 8.190 nan 0.000 0.461 527 Q N 0.650 120.169 119.800 -0.467 0.000 2.170 527 Q HA -0.088 4.251 4.340 -0.001 0.000 0.203 527 Q C 2.419 178.078 176.000 -0.568 0.000 0.976 527 Q CA 1.929 57.319 55.803 -0.688 0.000 0.858 527 Q CB -0.558 27.916 28.738 -0.440 0.000 0.907 527 Q HN 0.810 nan 8.270 nan 0.000 0.433 528 A N 0.933 123.588 122.820 -0.275 0.000 1.930 528 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 528 A C 0.896 178.449 177.584 -0.051 0.000 1.176 528 A CA 0.309 52.262 52.037 -0.140 0.000 0.632 528 A CB -0.044 18.901 19.000 -0.091 0.000 0.819 528 A HN 0.176 nan 8.150 nan 0.000 0.445 529 E N 1.245 121.450 120.200 0.008 0.000 2.129 529 E HA 0.157 4.506 4.350 -0.001 0.000 0.283 529 E C -0.140 176.533 176.600 0.121 0.000 1.080 529 E CA -0.147 56.275 56.400 0.038 0.000 0.867 529 E CB 0.522 30.251 29.700 0.049 0.000 1.056 529 E HN 0.329 nan 8.360 nan 0.000 0.404 530 D N 4.114 124.540 120.400 0.044 0.000 2.310 530 D HA -0.165 4.475 4.640 -0.001 0.000 0.212 530 D C 1.386 177.627 176.300 -0.099 0.000 0.965 530 D CA 0.595 54.609 54.000 0.024 0.000 0.879 530 D CB 0.137 40.931 40.800 -0.009 0.000 0.921 530 D HN 0.515 nan 8.370 nan 0.000 0.510 531 R N 0.253 120.621 120.500 -0.220 0.000 2.323 531 R HA -0.072 4.267 4.340 -0.001 0.000 0.198 531 R C 0.321 176.422 176.300 -0.333 0.000 0.988 531 R CA 0.453 56.367 56.100 -0.310 0.000 1.041 531 R CB -0.448 29.598 30.300 -0.423 0.000 0.926 531 R HN 0.271 nan 8.270 nan 0.000 0.476 532 Y N 0.319 120.641 120.300 0.037 0.000 2.713 532 Y HA 0.156 4.706 4.550 -0.001 0.000 0.269 532 Y C 1.247 177.072 175.900 -0.126 0.000 1.106 532 Y CA -0.859 57.264 58.100 0.039 0.000 1.174 532 Y CB 0.734 39.222 38.460 0.047 0.000 1.186 532 Y HN -0.050 nan 8.280 nan 0.000 0.555 533 L N 0.108 121.198 121.223 -0.221 0.000 2.081 533 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 533 L C 1.943 178.567 176.870 -0.410 0.000 1.080 533 L CA 2.086 56.514 54.840 -0.687 0.000 0.754 533 L CB -0.704 41.164 42.059 -0.318 0.000 0.893 533 L HN 0.482 nan 8.230 nan 0.000 0.433 534 Y N -1.062 119.136 120.300 -0.169 0.000 2.571 534 Y HA -0.064 4.485 4.550 -0.001 0.000 0.294 534 Y C 1.965 177.877 175.900 0.020 0.000 1.141 534 Y CA 1.071 59.139 58.100 -0.054 0.000 1.308 534 Y CB 0.055 38.514 38.460 -0.003 0.000 1.002 534 Y HN 0.224 nan 8.280 nan 0.000 0.551 535 L N -1.668 119.637 121.223 0.137 0.000 2.477 535 L HA -0.057 4.282 4.340 -0.001 0.000 0.220 535 L C 2.008 178.928 176.870 0.084 0.000 1.106 535 L CA 0.285 55.196 54.840 0.119 0.000 0.851 535 L CB -0.482 41.639 42.059 0.104 0.000 0.994 535 L HN 0.293 nan 8.230 nan 0.000 0.462 536 H N -0.004 119.017 119.070 -0.082 0.000 2.353 536 H HA -0.162 4.394 4.556 -0.001 0.000 0.298 536 H C 2.362 177.619 175.328 -0.119 0.000 1.103 536 H CA 1.546 57.529 56.048 -0.109 0.000 1.293 536 H CB 0.167 29.879 29.762 -0.083 0.000 1.372 536 H HN 0.422 nan 8.280 nan 0.000 0.501 537 S N 0.437 116.137 115.700 0.001 0.000 2.527 537 S HA 0.035 4.504 4.470 -0.001 0.000 0.222 537 S C 1.833 176.397 174.600 -0.060 0.000 0.985 537 S CA 0.148 58.313 58.200 -0.058 0.000 0.921 537 S CB 0.209 63.350 63.200 -0.099 0.000 0.772 537 S HN 0.306 nan 8.310 nan 0.000 0.529 538 R N 0.176 120.648 120.500 -0.046 0.000 2.237 538 R HA 0.353 4.692 4.340 -0.001 0.000 0.195 538 R C -0.473 175.851 176.300 0.040 0.000 0.956 538 R CA 0.181 56.283 56.100 0.004 0.000 1.029 538 R CB 0.447 30.769 30.300 0.037 0.000 0.972 538 R HN 0.241 nan 8.270 nan 0.000 0.493 539 V N 1.615 121.528 119.914 -0.002 0.000 2.459 539 V HA 0.228 4.348 4.120 -0.001 0.000 0.295 539 V C -0.567 175.466 176.094 -0.102 0.000 1.029 539 V CA -0.709 61.576 62.300 -0.026 0.000 0.874 539 V CB 1.783 33.547 31.823 -0.098 0.000 0.985 539 V HN 0.133 nan 8.190 nan 0.000 0.438 540 Q N 2.459 122.193 119.800 -0.110 0.000 2.372 540 Q HA 0.419 4.758 4.340 -0.001 0.000 0.259 540 Q C -0.525 175.259 176.000 -0.361 0.000 0.993 540 Q CA -0.351 55.312 55.803 -0.232 0.000 0.854 540 Q CB 1.774 30.385 28.738 -0.211 0.000 1.231 540 Q HN 0.717 nan 8.270 nan 0.000 0.462 541 T N 2.984 117.289 114.554 -0.415 0.000 2.817 541 T HA 0.372 4.722 4.350 -0.001 0.000 0.293 541 T C -0.649 173.685 174.700 -0.609 0.000 0.964 541 T CA -0.084 61.767 62.100 -0.416 0.000 1.085 541 T CB 0.209 68.896 68.868 -0.302 0.000 0.921 541 T HN 0.233 nan 8.240 nan 0.000 0.502 542 F N 2.443 122.119 119.950 -0.456 0.000 2.388 542 F HA 0.456 4.983 4.527 -0.001 0.000 0.358 542 F C 0.881 176.543 175.800 -0.230 0.000 1.122 542 F CA -1.000 56.793 58.000 -0.347 0.000 1.056 542 F CB 1.121 39.814 39.000 -0.511 0.000 1.155 542 F HN 0.241 nan 8.300 nan 0.000 0.461 543 R N 2.992 123.562 120.500 0.116 0.000 2.234 543 R HA 0.379 4.718 4.340 -0.001 0.000 0.324 543 R C -1.405 175.146 176.300 0.419 0.000 1.054 543 R CA -0.288 55.899 56.100 0.144 0.000 0.912 543 R CB 0.423 30.759 30.300 0.059 0.000 1.030 543 R HN 0.310 nan 8.270 nan 0.000 0.455 544 F N 2.789 122.782 119.950 0.071 0.000 2.332 544 F HA 0.266 4.793 4.527 -0.001 0.000 0.368 544 F C 0.937 176.719 175.800 -0.031 0.000 1.110 544 F CA -0.888 57.120 58.000 0.013 0.000 1.087 544 F CB 1.535 40.586 39.000 0.084 0.000 1.235 544 F HN 0.528 nan 8.300 nan 0.000 0.470 545 E N 0.912 121.139 120.200 0.044 0.000 2.307 545 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 545 E C 0.262 176.812 176.600 -0.083 0.000 0.975 545 E CA 0.412 56.803 56.400 -0.015 0.000 0.878 545 E CB 0.338 30.013 29.700 -0.042 0.000 0.845 545 E HN 0.473 nan 8.360 nan 0.000 0.488 546 Q N 2.254 121.913 119.800 -0.234 0.000 2.274 546 Q HA 0.304 4.643 4.340 -0.001 0.000 0.256 546 Q C -2.220 173.711 176.000 -0.114 0.000 0.927 546 Q CA -2.404 53.214 55.803 -0.308 0.000 0.939 546 Q CB 0.879 29.097 28.738 -0.867 0.000 1.201 546 Q HN 0.026 nan 8.270 nan 0.000 0.426 547 P HA 0.136 nan 4.420 nan 0.000 0.275 547 P C -0.582 176.873 177.300 0.259 0.000 1.228 547 P CA -0.353 62.825 63.100 0.130 0.000 0.786 547 P CB 0.656 32.420 31.700 0.107 0.000 0.927 548 C N 0.805 120.262 119.300 0.262 0.000 2.816 548 C HA 0.765 5.224 4.460 -0.001 0.000 0.255 548 C C -0.022 175.088 174.990 0.200 0.000 1.141 548 C CA -0.425 58.785 59.018 0.321 0.000 1.554 548 C CB -0.727 27.285 27.740 0.455 0.000 1.778 548 C HN 0.589 nan 8.230 nan 0.000 0.429 557 F N 2.498 122.374 119.950 -0.122 0.000 2.629 557 F HA 0.369 4.895 4.527 -0.001 0.000 0.377 557 F C 0.998 176.664 175.800 -0.223 0.000 1.101 557 F CA 0.436 58.332 58.000 -0.172 0.000 1.301 557 F CB 0.067 38.983 39.000 -0.140 0.000 1.062 557 F HN 0.022 nan 8.300 nan 0.000 0.583 558 N N 3.196 121.844 118.700 -0.088 0.000 2.542 558 N HA 0.322 5.062 4.740 -0.001 0.000 0.288 558 N C -1.652 173.749 175.510 -0.182 0.000 1.115 558 N CA -0.450 52.515 53.050 -0.141 0.000 0.924 558 N CB 0.817 39.240 38.487 -0.107 0.000 1.526 558 N HN 0.319 nan 8.380 nan 0.000 0.515 559 I N 2.022 122.457 120.570 -0.227 0.000 2.385 559 I HA 0.439 4.608 4.170 -0.001 0.000 0.294 559 I C 0.841 176.894 176.117 -0.108 0.000 0.988 559 I CA -0.450 60.696 61.300 -0.256 0.000 1.265 559 I CB 1.041 38.831 38.000 -0.350 0.000 1.388 559 I HN 0.660 nan 8.210 nan 0.000 0.480 560 T N -0.249 114.252 114.554 -0.089 0.000 2.916 560 T HA 0.325 4.674 4.350 -0.001 0.000 0.292 560 T C 0.564 175.383 174.700 0.199 0.000 1.064 560 T CA -0.614 61.509 62.100 0.038 0.000 1.011 560 T CB 2.152 71.025 68.868 0.008 0.000 1.152 560 T HN 0.419 nan 8.240 nan 0.000 0.510 561 D N 0.835 121.408 120.400 0.289 0.000 2.203 561 D HA -0.083 4.557 4.640 -0.001 0.000 0.199 561 D C 2.142 178.664 176.300 0.369 0.000 0.997 561 D CA 1.963 56.247 54.000 0.473 0.000 0.863 561 D CB -0.430 40.627 40.800 0.427 0.000 0.928 561 D HN 0.758 nan 8.370 nan 0.000 0.458 562 A N 0.353 123.298 122.820 0.209 0.000 1.970 562 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 562 A C 1.767 179.419 177.584 0.112 0.000 1.170 562 A CA 1.147 53.280 52.037 0.160 0.000 0.645 562 A CB -0.089 18.973 19.000 0.105 0.000 0.816 562 A HN 0.028 nan 8.150 nan 0.000 0.447 563 D N -0.661 119.756 120.400 0.029 0.000 2.084 563 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 563 D C 1.696 177.952 176.300 -0.074 0.000 0.985 563 D CA 1.113 55.066 54.000 -0.078 0.000 0.826 563 D CB -0.492 40.147 40.800 -0.268 0.000 0.978 563 D HN 0.718 nan 8.370 nan 0.000 0.456 564 W N 1.939 123.197 121.300 -0.071 0.000 2.342 564 W HA -0.112 4.547 4.660 -0.001 0.000 0.297 564 W C 2.534 178.948 176.519 -0.176 0.000 1.213 564 W CA 0.721 57.926 57.345 -0.235 0.000 1.251 564 W CB -0.118 28.934 29.460 -0.680 0.000 1.136 564 W HN -0.030 nan 8.180 nan 0.000 0.526 565 K N 0.320 120.738 120.400 0.029 0.000 2.001 565 K HA -0.282 4.038 4.320 -0.001 0.000 0.214 565 K C 2.345 179.134 176.600 0.316 0.000 1.050 565 K CA 2.067 58.509 56.287 0.259 0.000 0.934 565 K CB -0.754 31.939 32.500 0.321 0.000 0.718 565 K HN 0.035 nan 8.250 nan 0.000 0.443 566 S N -0.168 115.686 115.700 0.256 0.000 2.370 566 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 566 S C 1.789 176.520 174.600 0.220 0.000 1.033 566 S CA 1.373 59.717 58.200 0.240 0.000 1.011 566 S CB -0.554 62.814 63.200 0.280 0.000 0.852 566 S HN 0.458 nan 8.310 nan 0.000 0.457 567 F N 1.089 121.123 119.950 0.140 0.000 2.043 567 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 567 F C 1.739 177.561 175.800 0.036 0.000 1.121 567 F CA 2.088 60.121 58.000 0.054 0.000 1.199 567 F CB -0.706 38.331 39.000 0.062 0.000 0.968 567 F HN 0.286 nan 8.300 nan 0.000 0.478 568 F N -0.202 120.000 119.950 0.419 0.000 2.134 568 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 568 F C 2.332 178.375 175.800 0.405 0.000 1.097 568 F CA 1.520 59.779 58.000 0.432 0.000 1.264 568 F CB -1.007 38.351 39.000 0.596 0.000 1.001 568 F HN -0.185 nan 8.300 nan 0.000 0.479 569 V N -0.197 119.971 119.914 0.423 0.000 2.343 569 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 569 V C 2.456 178.591 176.094 0.068 0.000 1.051 569 V CA 1.946 64.365 62.300 0.198 0.000 1.036 569 V CB -0.543 31.332 31.823 0.086 0.000 0.654 569 V HN 0.162 nan 8.190 nan 0.000 0.451 570 R N 0.624 121.062 120.500 -0.103 0.000 2.062 570 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 570 R C 1.761 177.873 176.300 -0.313 0.000 1.136 570 R CA 1.774 57.675 56.100 -0.332 0.000 0.948 570 R CB -0.624 29.181 30.300 -0.824 0.000 0.845 570 R HN 0.493 nan 8.270 nan 0.000 0.430 571 L N 0.223 121.216 121.223 -0.383 0.000 2.629 571 L HA 0.052 4.391 4.340 -0.001 0.000 0.230 571 L C 1.628 178.445 176.870 -0.089 0.000 1.151 571 L CA -0.366 54.264 54.840 -0.349 0.000 0.924 571 L CB -0.331 41.334 42.059 -0.656 0.000 1.137 571 L HN 0.352 nan 8.230 nan 0.000 0.457 572 W N 1.785 123.015 121.300 -0.116 0.000 2.304 572 W HA -0.219 4.440 4.660 -0.001 0.000 0.315 572 W C 1.811 178.330 176.519 -0.000 0.000 1.233 572 W CA 2.086 59.435 57.345 0.006 0.000 1.261 572 W CB -0.086 29.397 29.460 0.038 0.000 1.150 572 W HN 0.326 nan 8.180 nan 0.000 0.494 573 G N 0.278 109.178 108.800 0.167 0.000 2.448 573 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 573 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 573 G C 1.542 176.433 174.900 -0.016 0.000 1.135 573 G CA 0.355 45.502 45.100 0.079 0.000 0.784 573 G HN 0.238 nan 8.290 nan 0.000 0.543 574 R N -0.252 120.219 120.500 -0.049 0.000 2.276 574 R HA 0.256 4.595 4.340 -0.001 0.000 0.196 574 R C 1.538 177.789 176.300 -0.082 0.000 0.961 574 R CA 0.075 56.134 56.100 -0.067 0.000 1.024 574 R CB -0.097 30.148 30.300 -0.091 0.000 0.940 574 R HN 0.343 nan 8.270 nan 0.000 0.480 575 L N 0.912 122.065 121.223 -0.118 0.000 2.607 575 L HA 0.104 4.443 4.340 -0.001 0.000 0.228 575 L C -0.063 176.724 176.870 -0.139 0.000 1.123 575 L CA -0.077 54.692 54.840 -0.118 0.000 0.890 575 L CB 0.013 41.995 42.059 -0.128 0.000 1.103 575 L HN 0.064 nan 8.230 nan 0.000 0.468 576 D N 0.631 120.947 120.400 -0.141 0.000 2.699 576 D HA -0.209 4.431 4.640 -0.001 0.000 0.239 576 D C 0.566 176.760 176.300 -0.176 0.000 1.136 576 D CA 0.651 54.581 54.000 -0.117 0.000 0.668 576 D CB -0.945 39.816 40.800 -0.064 0.000 1.060 576 D HN 0.266 nan 8.370 nan 0.000 0.429 577 L N 0.613 121.620 121.223 -0.361 0.000 2.607 577 L HA 0.244 4.583 4.340 -0.001 0.000 0.228 577 L C 1.616 178.389 176.870 -0.162 0.000 1.123 577 L CA -0.378 54.184 54.840 -0.464 0.000 0.890 577 L CB -0.166 41.168 42.059 -1.208 0.000 1.103 577 L HN 0.350 nan 8.230 nan 0.000 0.468 578 I N -0.061 120.495 120.570 -0.024 0.000 3.252 578 I HA -0.106 4.064 4.170 -0.001 0.000 0.331 578 I C 0.301 176.501 176.117 0.139 0.000 1.237 578 I CA 0.657 62.046 61.300 0.149 0.000 1.436 578 I CB -0.339 37.716 38.000 0.092 0.000 1.338 578 I HN 0.165 nan 8.210 nan 0.000 0.512 579 D N 0.000 120.524 120.400 0.206 0.000 6.856 579 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 579 D CA 0.000 54.091 54.000 0.152 0.000 0.868 579 D CB 0.000 40.916 40.800 0.194 0.000 0.688 579 D HN 0.000 nan 8.370 nan 0.000 0.683