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 1sxj_1_A DATA FIRST_RESID 295 DATA SEQUENCE DKLWTVKYAP TNLQQVCGNK GSVMKLKNWL ANWENSKKNS FKHAGKDGSG DATA SEQUENCE VFRAAMLYGP PGIGKTTAAH LVAQELGYDI LEQNASDVRS KTLLNAGVKN DATA SEQUENCE ALDNMSVVGY FKHXXXXQNL NGKHFVIIMD EVDGMSGGDR GGVGQLAQFC DATA SEQUENCE RKTSTPLILI CNERNLPKMR PFDRVCLDIQ FRRPDANSIK SRLMTIAIRE DATA SEQUENCE KFKLDPNVID RLIQTTRGDI RQVINLLSTI STTTKTINHE NINEISKAWE DATA SEQUENCE KNIALKPFDI AHKMLDGQIY SDIGSRNFTL NDKIALYFDD FDFTPLMIQE DATA SEQUENCE NYLSTRPSVL KPGQSHLEAV AEAANCISLG DIVEKKIRSS EQLWSLLPLH DATA SEQUENCE AVLSSVYPAS KVAGHMAGRI NFTAWLGQNS KSAKYYRLLQ EIHYHTRLGX DATA SEQUENCE XX???????? ?????????? ???XXXXX?? ?????????? ?????????? DATA SEQUENCE ??? 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 295 D HA 0.000 nan 4.640 nan 0.000 0.175 295 D C 0.000 176.325 176.300 0.042 0.000 2.045 295 D CA 0.000 54.023 54.000 0.039 0.000 0.868 295 D CB 0.000 40.810 40.800 0.017 0.000 0.688 296 K N 1.548 121.968 120.400 0.034 0.000 2.107 296 K HA 0.429 4.749 4.320 -0.001 0.000 0.251 296 K C 0.478 177.126 176.600 0.079 0.000 1.012 296 K CA -0.612 55.694 56.287 0.031 0.000 0.920 296 K CB 1.308 33.809 32.500 0.001 0.000 1.033 296 K HN 0.118 nan 8.250 nan 0.000 0.478 297 L N 1.053 122.313 121.223 0.061 0.000 2.482 297 L HA -0.100 4.239 4.340 -0.001 0.000 0.273 297 L C 1.129 178.106 176.870 0.178 0.000 1.228 297 L CA -0.043 54.849 54.840 0.087 0.000 0.827 297 L CB 0.064 42.145 42.059 0.037 0.000 1.099 297 L HN 0.713 nan 8.230 nan 0.000 0.494 298 W N 0.219 121.444 121.300 -0.124 0.000 2.418 298 W HA -0.107 4.553 4.660 -0.001 0.000 0.292 298 W C 2.704 179.138 176.519 -0.142 0.000 1.213 298 W CA 1.109 58.321 57.345 -0.221 0.000 1.283 298 W CB -1.339 28.046 29.460 -0.126 0.000 1.119 298 W HN 0.696 nan 8.180 nan 0.000 0.542 299 T N -2.338 112.329 114.554 0.188 0.000 2.897 299 T HA -0.153 4.196 4.350 -0.001 0.000 0.271 299 T C 1.771 176.524 174.700 0.089 0.000 1.084 299 T CA 1.520 63.703 62.100 0.139 0.000 1.123 299 T CB -0.903 68.024 68.868 0.098 0.000 0.865 299 T HN -0.048 nan 8.240 nan 0.000 0.496 300 V N 2.958 122.902 119.914 0.051 0.000 2.249 300 V HA -0.097 4.023 4.120 -0.001 0.000 0.239 300 V C 2.736 178.830 176.094 -0.000 0.000 1.038 300 V CA 1.862 64.174 62.300 0.021 0.000 1.005 300 V CB -0.586 31.242 31.823 0.007 0.000 0.646 300 V HN 0.624 nan 8.190 nan 0.000 0.455 301 K N -0.119 120.229 120.400 -0.087 0.000 2.218 301 K HA -0.205 4.114 4.320 -0.001 0.000 0.205 301 K C 1.298 177.916 176.600 0.030 0.000 1.046 301 K CA 2.129 58.330 56.287 -0.144 0.000 0.933 301 K CB -0.445 31.830 32.500 -0.376 0.000 0.728 301 K HN 0.621 nan 8.250 nan 0.000 0.454 302 Y N 1.203 121.505 120.300 0.005 0.000 2.756 302 Y HA 0.377 4.927 4.550 -0.001 0.000 0.300 302 Y C 0.322 176.234 175.900 0.020 0.000 1.113 302 Y CA -1.209 56.887 58.100 -0.005 0.000 1.291 302 Y CB 0.740 39.194 38.460 -0.010 0.000 1.175 302 Y HN 0.092 nan 8.280 nan 0.000 0.534 303 A N 1.353 124.270 122.820 0.160 0.000 2.328 303 A HA 0.424 4.744 4.320 -0.001 0.000 0.284 303 A C -2.287 175.347 177.584 0.083 0.000 1.160 303 A CA -1.571 50.528 52.037 0.103 0.000 0.818 303 A CB -0.013 19.025 19.000 0.064 0.000 1.087 303 A HN 0.130 nan 8.150 nan 0.000 0.504 304 P HA 0.012 nan 4.420 nan 0.000 0.266 304 P C 0.547 177.879 177.300 0.054 0.000 1.180 304 P CA 0.681 63.817 63.100 0.059 0.000 0.765 304 P CB 0.472 32.211 31.700 0.064 0.000 0.806 305 T N -0.247 114.335 114.554 0.046 0.000 3.004 305 T HA 0.179 4.528 4.350 -0.001 0.000 0.266 305 T C -0.204 174.523 174.700 0.046 0.000 0.986 305 T CA -0.104 62.022 62.100 0.044 0.000 0.902 305 T CB -0.180 68.709 68.868 0.035 0.000 1.118 305 T HN 0.477 nan 8.240 nan 0.000 0.522 306 N N 0.025 118.752 118.700 0.045 0.000 2.405 306 N HA 0.430 5.170 4.740 -0.001 0.000 0.274 306 N C 0.039 175.579 175.510 0.051 0.000 1.170 306 N CA -0.800 52.279 53.050 0.047 0.000 0.848 306 N CB 1.207 39.715 38.487 0.035 0.000 1.629 306 N HN -0.179 nan 8.380 nan 0.000 0.481 307 L N 0.368 121.625 121.223 0.058 0.000 2.551 307 L HA -0.164 4.175 4.340 -0.001 0.000 0.230 307 L C 1.019 177.915 176.870 0.042 0.000 1.163 307 L CA 1.244 56.120 54.840 0.059 0.000 0.826 307 L CB -0.374 41.724 42.059 0.063 0.000 0.943 307 L HN 0.566 nan 8.230 nan 0.000 0.452 308 Q N -0.029 119.791 119.800 0.034 0.000 2.291 308 Q HA -0.027 4.313 4.340 -0.001 0.000 0.211 308 Q C 0.556 176.566 176.000 0.017 0.000 0.925 308 Q CA 0.246 56.062 55.803 0.021 0.000 0.949 308 Q CB 0.197 28.945 28.738 0.016 0.000 1.015 308 Q HN 0.576 nan 8.270 nan 0.000 0.477 309 Q N -0.639 119.177 119.800 0.025 0.000 1.983 309 Q HA 0.148 4.487 4.340 -0.001 0.000 0.204 309 Q C -0.837 175.184 176.000 0.035 0.000 0.789 309 Q CA -0.060 55.756 55.803 0.022 0.000 1.007 309 Q CB 1.716 30.467 28.738 0.021 0.000 1.229 309 Q HN 0.033 nan 8.270 nan 0.000 0.431 310 V N 1.991 121.930 119.914 0.043 0.000 2.304 310 V HA 0.104 4.224 4.120 -0.001 0.000 0.262 310 V C 0.345 176.465 176.094 0.043 0.000 1.061 310 V CA -0.495 61.840 62.300 0.058 0.000 0.872 310 V CB 0.363 32.234 31.823 0.081 0.000 1.077 310 V HN 0.381 nan 8.190 nan 0.000 0.480 311 C N 5.606 124.931 119.300 0.042 0.000 2.709 311 C HA 0.525 4.985 4.460 -0.001 0.000 0.388 311 C C 1.347 176.356 174.990 0.031 0.000 1.307 311 C CA 0.474 59.510 59.018 0.031 0.000 1.466 311 C CB -2.342 25.418 27.740 0.033 0.000 2.218 311 C HN 1.289 nan 8.230 nan 0.000 0.599 312 G N 3.538 112.344 108.800 0.010 0.000 2.592 312 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.684 312 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.684 312 G C 0.130 175.001 174.900 -0.047 0.000 1.291 312 G CA -0.256 44.840 45.100 -0.007 0.000 0.891 312 G HN 0.645 nan 8.290 nan 0.000 0.544 313 N N -0.919 117.722 118.700 -0.098 0.000 2.672 313 N HA -0.237 4.503 4.740 -0.001 0.000 0.247 313 N C 1.661 177.020 175.510 -0.250 0.000 1.137 313 N CA 1.845 54.747 53.050 -0.247 0.000 0.825 313 N CB -0.564 37.665 38.487 -0.430 0.000 1.165 313 N HN 0.848 nan 8.380 nan 0.000 0.578 314 K N 0.086 120.407 120.400 -0.131 0.000 2.207 314 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 314 K C 2.138 178.671 176.600 -0.111 0.000 1.046 314 K CA 1.817 58.047 56.287 -0.095 0.000 0.929 314 K CB -0.389 32.081 32.500 -0.051 0.000 0.720 314 K HN 0.478 nan 8.250 nan 0.000 0.463 315 G N 0.393 109.115 108.800 -0.130 0.000 2.404 315 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 315 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 315 G C 1.517 176.321 174.900 -0.160 0.000 1.174 315 G CA 0.838 45.869 45.100 -0.116 0.000 0.780 315 G HN 0.208 nan 8.290 nan 0.000 0.537 316 S N 0.017 115.543 115.700 -0.290 0.000 2.383 316 S HA -0.064 4.406 4.470 -0.001 0.000 0.227 316 S C 2.490 176.897 174.600 -0.321 0.000 1.026 316 S CA 0.923 58.887 58.200 -0.393 0.000 0.981 316 S CB -0.121 62.613 63.200 -0.777 0.000 0.818 316 S HN 0.170 nan 8.310 nan 0.000 0.472 317 V N 1.537 121.272 119.914 -0.298 0.000 2.343 317 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 317 V C 2.338 178.422 176.094 -0.016 0.000 1.051 317 V CA 1.730 63.970 62.300 -0.099 0.000 1.036 317 V CB -0.571 31.224 31.823 -0.045 0.000 0.654 317 V HN 0.372 nan 8.190 nan 0.000 0.451 318 M N 0.125 119.706 119.600 -0.033 0.000 2.059 318 M HA -0.167 4.313 4.480 -0.001 0.000 0.259 318 M C 2.187 178.512 176.300 0.043 0.000 1.072 318 M CA 1.899 57.207 55.300 0.013 0.000 1.117 318 M CB -0.825 31.774 32.600 -0.002 0.000 1.320 318 M HN 0.203 nan 8.290 nan 0.000 0.408 319 K N -0.509 119.898 120.400 0.011 0.000 2.173 319 K HA -0.246 4.073 4.320 -0.001 0.000 0.207 319 K C 1.825 178.491 176.600 0.110 0.000 1.046 319 K CA 1.576 57.890 56.287 0.044 0.000 0.929 319 K CB -0.325 32.165 32.500 -0.017 0.000 0.720 319 K HN 0.250 nan 8.250 nan 0.000 0.453 320 L N 1.453 122.732 121.223 0.093 0.000 1.993 320 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 320 L C 2.308 179.353 176.870 0.292 0.000 1.074 320 L CA 1.876 56.821 54.840 0.174 0.000 0.746 320 L CB -0.707 41.439 42.059 0.146 0.000 0.896 320 L HN 0.078 nan 8.230 nan 0.000 0.435 321 K N -0.514 120.005 120.400 0.199 0.000 2.089 321 K HA -0.261 4.058 4.320 -0.001 0.000 0.210 321 K C 1.958 178.676 176.600 0.197 0.000 1.048 321 K CA 1.934 58.331 56.287 0.183 0.000 0.926 321 K CB -0.171 32.402 32.500 0.121 0.000 0.714 321 K HN 0.436 nan 8.250 nan 0.000 0.448 322 N N 0.292 119.107 118.700 0.191 0.000 2.013 322 N HA -0.224 4.515 4.740 -0.001 0.000 0.195 322 N C 1.395 177.056 175.510 0.252 0.000 1.051 322 N CA 1.668 54.828 53.050 0.183 0.000 0.851 322 N CB -0.870 37.713 38.487 0.161 0.000 1.044 322 N HN 0.427 nan 8.380 nan 0.000 0.422 323 W N 1.923 123.304 121.300 0.135 0.000 2.290 323 W HA -0.206 4.454 4.660 -0.000 0.000 0.318 323 W C 2.022 178.702 176.519 0.268 0.000 1.248 323 W CA 1.261 58.727 57.345 0.203 0.000 1.263 323 W CB -0.656 28.925 29.460 0.203 0.000 1.147 323 W HN 0.124 nan 8.180 nan 0.000 0.494 324 L N 0.996 122.311 121.223 0.153 0.000 2.456 324 L HA 0.087 4.426 4.340 -0.001 0.000 0.224 324 L C 2.217 179.078 176.870 -0.014 0.000 1.148 324 L CA 2.066 56.791 54.840 -0.192 0.000 0.825 324 L CB -1.016 41.048 42.059 0.010 0.000 0.937 324 L HN 0.131 nan 8.230 nan 0.000 0.450 325 A N -0.654 122.209 122.820 0.072 0.000 1.871 325 A HA -0.035 4.284 4.320 -0.001 0.000 0.211 325 A C 1.813 179.435 177.584 0.065 0.000 1.207 325 A CA 1.025 53.116 52.037 0.089 0.000 0.620 325 A CB -0.525 18.527 19.000 0.086 0.000 0.860 325 A HN 0.553 nan 8.150 nan 0.000 0.450 326 N N -1.398 117.329 118.700 0.044 0.000 2.501 326 N HA -0.090 4.650 4.740 -0.001 0.000 0.195 326 N C 0.969 176.444 175.510 -0.060 0.000 1.213 326 N CA 0.106 53.156 53.050 -0.001 0.000 0.864 326 N CB -0.054 38.440 38.487 0.011 0.000 0.999 326 N HN 0.706 nan 8.380 nan 0.000 0.454 327 W N 2.244 123.419 121.300 -0.209 0.000 2.378 327 W HA -0.097 4.562 4.660 -0.001 0.000 0.313 327 W C 2.134 178.549 176.519 -0.172 0.000 1.197 327 W CA 1.042 58.243 57.345 -0.240 0.000 1.304 327 W CB 0.106 29.352 29.460 -0.357 0.000 1.148 327 W HN 0.025 nan 8.180 nan 0.000 0.494 328 E N 0.146 120.424 120.200 0.130 0.000 2.070 328 E HA -0.253 4.097 4.350 -0.001 0.000 0.197 328 E C 1.612 178.108 176.600 -0.173 0.000 1.004 328 E CA 1.813 58.224 56.400 0.018 0.000 0.805 328 E CB -0.922 28.786 29.700 0.012 0.000 0.744 328 E HN 0.409 nan 8.360 nan 0.000 0.451 329 N N 0.287 118.879 118.700 -0.179 0.000 2.106 329 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 329 N C 1.878 177.162 175.510 -0.378 0.000 1.029 329 N CA 1.387 54.309 53.050 -0.212 0.000 0.848 329 N CB -0.337 38.067 38.487 -0.139 0.000 1.007 329 N HN -0.042 nan 8.380 nan 0.000 0.423 330 S N 0.496 115.888 115.700 -0.514 0.000 2.392 330 S HA -0.226 4.244 4.470 -0.001 0.000 0.232 330 S C 1.743 175.426 174.600 -1.527 0.000 1.041 330 S CA 1.263 58.962 58.200 -0.836 0.000 1.026 330 S CB -0.225 62.484 63.200 -0.818 0.000 0.845 330 S HN 0.378 nan 8.310 nan 0.000 0.465 331 K N 1.197 120.708 120.400 -1.482 0.000 1.984 331 K HA -0.078 4.242 4.320 -0.001 0.000 0.209 331 K C 1.968 178.244 176.600 -0.539 0.000 1.046 331 K CA 0.984 56.569 56.287 -1.170 0.000 0.934 331 K CB -0.081 32.106 32.500 -0.523 0.000 0.717 331 K HN 0.006 nan 8.250 nan 0.000 0.438 332 K N 1.000 121.187 120.400 -0.355 0.000 2.127 332 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 332 K C 1.188 177.683 176.600 -0.174 0.000 1.047 332 K CA 1.270 57.441 56.287 -0.194 0.000 0.927 332 K CB -0.387 32.026 32.500 -0.145 0.000 0.716 332 K HN 0.353 nan 8.250 nan 0.000 0.450 333 N N 0.555 119.113 118.700 -0.237 0.000 2.295 333 N HA 0.020 4.760 4.740 -0.001 0.000 0.221 333 N C -0.449 174.930 175.510 -0.219 0.000 1.129 333 N CA 0.066 53.041 53.050 -0.125 0.000 0.836 333 N CB 0.668 39.208 38.487 0.089 0.000 1.040 333 N HN -0.073 nan 8.380 nan 0.000 0.494 334 S N 0.213 115.768 115.700 -0.241 0.000 3.521 334 S HA -0.222 4.248 4.470 -0.001 0.000 0.328 334 S C 0.086 174.679 174.600 -0.012 0.000 1.165 334 S CA 0.283 58.425 58.200 -0.096 0.000 0.941 334 S CB -1.976 61.189 63.200 -0.060 0.000 0.951 334 S HN 0.562 nan 8.310 nan 0.000 0.539 335 F N -0.995 118.834 119.950 -0.202 0.000 3.100 335 F HA -0.273 4.254 4.527 -0.001 0.000 0.283 335 F C 1.139 176.811 175.800 -0.213 0.000 0.900 335 F CA 1.452 59.327 58.000 -0.208 0.000 1.010 335 F CB -1.519 37.365 39.000 -0.193 0.000 1.029 335 F HN 0.388 nan 8.300 nan 0.000 0.637 336 K N -0.892 119.387 120.400 -0.201 0.000 2.387 336 K HA 0.156 4.476 4.320 -0.001 0.000 0.203 336 K C 0.041 176.424 176.600 -0.362 0.000 1.030 336 K CA -0.053 56.069 56.287 -0.276 0.000 1.099 336 K CB 0.398 32.705 32.500 -0.323 0.000 0.863 336 K HN 0.281 nan 8.250 nan 0.000 0.529 337 H N 0.824 119.846 119.070 -0.080 0.000 2.572 337 H HA 0.248 4.804 4.556 -0.001 0.000 0.248 337 H C -0.470 174.824 175.328 -0.056 0.000 1.397 337 H CA -0.862 55.144 56.048 -0.070 0.000 1.319 337 H CB 0.597 30.309 29.762 -0.084 0.000 1.452 337 H HN 0.086 nan 8.280 nan 0.000 0.535 338 A N 2.768 125.616 122.820 0.047 0.000 2.535 338 A HA 0.304 4.623 4.320 -0.001 0.000 0.290 338 A C 1.406 179.025 177.584 0.059 0.000 1.270 338 A CA 0.331 52.386 52.037 0.031 0.000 0.937 338 A CB -0.611 18.387 19.000 -0.003 0.000 1.096 338 A HN 0.694 nan 8.150 nan 0.000 0.534 339 G N 1.226 110.066 108.800 0.066 0.000 2.597 339 G HA2 0.027 3.986 3.960 -0.001 0.000 0.283 339 G HA3 0.027 3.986 3.960 -0.001 0.000 0.283 339 G C 0.945 175.877 174.900 0.053 0.000 1.319 339 G CA 0.083 45.213 45.100 0.051 0.000 1.054 339 G HN 0.820 nan 8.290 nan 0.000 0.583 340 K N -0.880 119.545 120.400 0.042 0.000 2.574 340 K HA -0.067 4.253 4.320 -0.001 0.000 0.193 340 K C 1.015 177.649 176.600 0.057 0.000 1.035 340 K CA 1.228 57.540 56.287 0.041 0.000 0.982 340 K CB 0.076 32.593 32.500 0.029 0.000 0.795 340 K HN 0.537 nan 8.250 nan 0.000 0.491 341 D N -1.717 118.730 120.400 0.079 0.000 2.479 341 D HA 0.034 4.674 4.640 -0.001 0.000 0.221 341 D C 1.056 177.436 176.300 0.134 0.000 1.104 341 D CA 1.043 55.103 54.000 0.100 0.000 0.849 341 D CB 0.865 41.734 40.800 0.116 0.000 1.072 341 D HN 0.335 nan 8.370 nan 0.000 0.502 342 G N 0.751 109.634 108.800 0.138 0.000 2.299 342 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.237 342 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.237 342 G C 0.647 175.706 174.900 0.265 0.000 1.027 342 G CA 0.448 45.650 45.100 0.170 0.000 0.619 342 G HN 0.287 nan 8.290 nan 0.000 0.513 343 S N 1.510 117.399 115.700 0.315 0.000 4.053 343 S HA 0.466 4.935 4.470 -0.001 0.000 0.184 343 S C 1.360 176.212 174.600 0.421 0.000 1.324 343 S CA 0.911 59.403 58.200 0.486 0.000 0.956 343 S CB 0.069 63.553 63.200 0.474 0.000 1.503 343 S HN 1.437 nan 8.310 nan 0.000 0.440 344 G N -0.122 108.845 108.800 0.279 0.000 3.155 344 G HA2 0.119 4.079 3.960 -0.001 0.000 0.193 344 G HA3 0.119 4.079 3.960 -0.001 0.000 0.193 344 G C 0.636 175.594 174.900 0.097 0.000 1.215 344 G CA 0.062 45.249 45.100 0.146 0.000 0.917 344 G HN 0.580 nan 8.290 nan 0.000 0.756 345 V N -2.290 117.598 119.914 -0.043 0.000 3.376 345 V HA 0.584 4.704 4.120 -0.001 0.000 0.313 345 V C -0.241 175.676 176.094 -0.295 0.000 1.393 345 V CA -0.729 61.449 62.300 -0.205 0.000 1.125 345 V CB -1.174 30.380 31.823 -0.448 0.000 1.037 345 V HN 0.072 nan 8.190 nan 0.000 0.440 346 F N 0.696 120.839 119.950 0.321 0.000 2.427 346 F HA 0.661 5.188 4.527 -0.001 0.000 0.348 346 F C 1.432 177.458 175.800 0.377 0.000 1.125 346 F CA -1.126 57.045 58.000 0.286 0.000 0.989 346 F CB 1.816 40.978 39.000 0.271 0.000 1.165 346 F HN -0.199 nan 8.300 nan 0.000 0.442 347 R N 1.931 122.575 120.500 0.239 0.000 2.081 347 R HA 0.068 4.407 4.340 -0.001 0.000 0.235 347 R C 0.465 177.285 176.300 0.867 0.000 1.131 347 R CA 0.704 56.924 56.100 0.201 0.000 0.960 347 R CB -0.274 30.031 30.300 0.009 0.000 0.856 347 R HN 0.603 nan 8.270 nan 0.000 0.436 348 A N -0.122 123.060 122.820 0.604 0.000 2.423 348 A HA 0.761 5.081 4.320 -0.001 0.000 0.304 348 A C -1.120 176.421 177.584 -0.072 0.000 1.104 348 A CA -0.345 51.961 52.037 0.449 0.000 0.757 348 A CB 1.790 20.928 19.000 0.231 0.000 1.313 348 A HN 0.228 nan 8.150 nan 0.000 0.423 349 A N 0.689 123.163 122.820 -0.576 0.000 2.325 349 A HA 0.724 5.044 4.320 -0.001 0.000 0.333 349 A C -0.487 176.816 177.584 -0.468 0.000 1.155 349 A CA -0.470 51.062 52.037 -0.841 0.000 0.814 349 A CB 0.822 18.962 19.000 -1.433 0.000 1.206 349 A HN 1.345 nan 8.150 nan 0.000 0.482 350 M N 3.891 123.260 119.600 -0.386 0.000 2.027 350 M HA 0.436 4.916 4.480 -0.001 0.000 0.329 350 M C -1.535 174.665 176.300 -0.167 0.000 0.971 350 M CA -0.426 54.708 55.300 -0.276 0.000 0.933 350 M CB -0.032 32.413 32.600 -0.257 0.000 1.392 350 M HN 0.527 nan 8.290 nan 0.000 0.394 351 L N 5.791 126.896 121.223 -0.197 0.000 2.395 351 L HA 0.531 4.871 4.340 -0.001 0.000 0.269 351 L C -0.767 176.027 176.870 -0.127 0.000 1.133 351 L CA -0.758 53.950 54.840 -0.220 0.000 0.812 351 L CB 0.220 42.062 42.059 -0.362 0.000 1.125 351 L HN 0.789 nan 8.230 nan 0.000 0.452 352 Y N -0.178 120.015 120.300 -0.178 0.000 2.592 352 Y HA 0.842 5.391 4.550 -0.001 0.000 0.334 352 Y C -0.434 175.425 175.900 -0.067 0.000 1.136 352 Y CA -0.910 57.107 58.100 -0.138 0.000 1.042 352 Y CB 1.528 39.930 38.460 -0.096 0.000 1.325 352 Y HN 0.799 nan 8.280 nan 0.000 0.457 353 G N 0.994 109.905 108.800 0.186 0.000 2.336 353 G HA2 0.412 4.372 3.960 -0.001 0.000 0.300 353 G HA3 0.412 4.372 3.960 -0.001 0.000 0.300 353 G C -3.535 171.413 174.900 0.080 0.000 1.375 353 G CA -1.147 44.044 45.100 0.152 0.000 0.885 353 G HN 0.529 nan 8.290 nan 0.000 0.599 354 P HA 0.251 nan 4.420 nan 0.000 0.272 354 P C -2.403 174.918 177.300 0.035 0.000 1.243 354 P CA -0.500 62.635 63.100 0.058 0.000 0.803 354 P CB -0.050 31.689 31.700 0.065 0.000 0.974 355 P HA 0.093 nan 4.420 nan 0.000 0.271 355 P C 0.265 177.582 177.300 0.028 0.000 1.218 355 P CA 0.846 63.960 63.100 0.024 0.000 0.780 355 P CB 0.072 31.791 31.700 0.031 0.000 0.901 356 G N 2.886 111.698 108.800 0.021 0.000 2.386 356 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.295 356 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.295 356 G C 0.366 175.292 174.900 0.043 0.000 0.979 356 G CA 0.665 45.783 45.100 0.031 0.000 1.193 356 G HN 0.606 nan 8.290 nan 0.000 0.508 357 I N -4.284 116.311 120.570 0.042 0.000 4.147 357 I HA 0.617 4.787 4.170 -0.001 0.000 0.329 357 I C 1.552 177.736 176.117 0.110 0.000 1.424 357 I CA -0.102 61.245 61.300 0.080 0.000 1.127 357 I CB 0.443 38.504 38.000 0.102 0.000 1.128 357 I HN 1.197 nan 8.210 nan 0.000 0.417 358 G N 1.180 110.016 108.800 0.061 0.000 2.184 358 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.206 358 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.206 358 G C 0.983 175.886 174.900 0.005 0.000 0.995 358 G CA 0.288 45.436 45.100 0.081 0.000 0.651 358 G HN 0.381 nan 8.290 nan 0.000 0.511 359 K N -0.121 120.148 120.400 -0.218 0.000 1.991 359 K HA -0.083 4.236 4.320 -0.001 0.000 0.212 359 K C 2.535 179.012 176.600 -0.205 0.000 1.049 359 K CA 2.010 57.992 56.287 -0.508 0.000 0.932 359 K CB -0.416 31.728 32.500 -0.594 0.000 0.717 359 K HN 0.293 nan 8.250 nan 0.000 0.441 360 T N 0.719 115.220 114.554 -0.089 0.000 2.881 360 T HA -0.104 4.246 4.350 -0.001 0.000 0.270 360 T C 1.806 176.590 174.700 0.139 0.000 1.068 360 T CA 1.665 63.791 62.100 0.043 0.000 1.131 360 T CB -0.252 68.652 68.868 0.059 0.000 0.871 360 T HN 0.326 nan 8.240 nan 0.000 0.479 361 T N 1.739 116.342 114.554 0.081 0.000 2.770 361 T HA 0.082 4.431 4.350 -0.001 0.000 0.263 361 T C 2.424 177.203 174.700 0.132 0.000 1.039 361 T CA 0.964 63.128 62.100 0.106 0.000 1.142 361 T CB -0.485 68.433 68.868 0.083 0.000 0.868 361 T HN 0.412 nan 8.240 nan 0.000 0.435 362 A N 1.962 124.857 122.820 0.124 0.000 1.841 362 A HA 0.111 4.431 4.320 -0.001 0.000 0.216 362 A C 2.713 180.370 177.584 0.121 0.000 1.199 362 A CA 2.066 54.197 52.037 0.155 0.000 0.621 362 A CB -1.451 17.712 19.000 0.272 0.000 0.835 362 A HN 0.491 nan 8.150 nan 0.000 0.445 363 A N -1.065 121.791 122.820 0.060 0.000 1.896 363 A HA -0.311 4.009 4.320 -0.001 0.000 0.220 363 A C 2.127 179.696 177.584 -0.025 0.000 1.206 363 A CA 2.064 54.095 52.037 -0.011 0.000 0.647 363 A CB -1.190 17.742 19.000 -0.115 0.000 0.828 363 A HN 0.721 nan 8.150 nan 0.000 0.455 364 H N -1.549 117.539 119.070 0.031 0.000 2.321 364 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 364 H C 2.165 177.528 175.328 0.058 0.000 1.087 364 H CA 1.819 57.891 56.048 0.040 0.000 1.319 364 H CB -0.359 29.422 29.762 0.032 0.000 1.379 364 H HN 0.355 nan 8.280 nan 0.000 0.501 365 L N 0.422 121.760 121.223 0.190 0.000 2.017 365 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 365 L C 2.697 179.639 176.870 0.120 0.000 1.073 365 L CA 1.027 55.949 54.840 0.137 0.000 0.745 365 L CB -0.815 41.315 42.059 0.119 0.000 0.894 365 L HN 0.011 nan 8.230 nan 0.000 0.432 366 V N -0.522 119.462 119.914 0.116 0.000 2.469 366 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 366 V C 2.628 178.789 176.094 0.113 0.000 1.064 366 V CA 1.486 63.855 62.300 0.116 0.000 1.066 366 V CB -1.242 30.659 31.823 0.130 0.000 0.667 366 V HN 0.528 nan 8.190 nan 0.000 0.461 367 A N -0.316 122.559 122.820 0.092 0.000 1.872 367 A HA -0.214 4.105 4.320 -0.001 0.000 0.214 367 A C 2.166 179.849 177.584 0.165 0.000 1.187 367 A CA 1.450 53.541 52.037 0.089 0.000 0.614 367 A CB -0.412 18.606 19.000 0.030 0.000 0.826 367 A HN 0.603 nan 8.150 nan 0.000 0.442 368 Q N -0.455 119.431 119.800 0.145 0.000 2.291 368 Q HA -0.136 4.204 4.340 -0.001 0.000 0.205 368 Q C 1.683 177.754 176.000 0.118 0.000 0.970 368 Q CA 1.252 57.137 55.803 0.136 0.000 0.876 368 Q CB -0.103 28.709 28.738 0.123 0.000 0.935 368 Q HN 0.746 nan 8.270 nan 0.000 0.455 369 E N 0.494 120.765 120.200 0.118 0.000 2.158 369 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 369 E C 1.123 177.785 176.600 0.104 0.000 0.982 369 E CA 0.417 56.876 56.400 0.099 0.000 0.823 369 E CB 0.292 30.047 29.700 0.092 0.000 0.766 369 E HN 0.306 nan 8.360 nan 0.000 0.468 370 L N -0.044 121.273 121.223 0.156 0.000 2.688 370 L HA 0.206 4.546 4.340 -0.001 0.000 0.234 370 L C 1.264 178.187 176.870 0.089 0.000 1.192 370 L CA 0.341 55.279 54.840 0.164 0.000 0.984 370 L CB -0.141 42.100 42.059 0.304 0.000 1.232 370 L HN 0.293 nan 8.230 nan 0.000 0.465 371 G N -0.836 108.012 108.800 0.081 0.000 2.257 371 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.267 371 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.267 371 G C 0.293 175.208 174.900 0.026 0.000 0.984 371 G CA 0.134 45.242 45.100 0.015 0.000 0.626 371 G HN 0.351 nan 8.290 nan 0.000 0.540 372 Y N 1.192 121.505 120.300 0.023 0.000 2.546 372 Y HA 0.392 4.942 4.550 -0.001 0.000 0.351 372 Y C 1.046 176.981 175.900 0.058 0.000 1.266 372 Y CA 0.568 58.687 58.100 0.031 0.000 1.487 372 Y CB 0.357 38.829 38.460 0.020 0.000 1.365 372 Y HN 0.249 nan 8.280 nan 0.000 0.642 373 D N 0.407 120.968 120.400 0.268 0.000 2.193 373 D HA 0.425 5.065 4.640 -0.001 0.000 0.249 373 D C -1.341 175.151 176.300 0.319 0.000 1.034 373 D CA -0.371 53.771 54.000 0.237 0.000 0.902 373 D CB 0.780 41.684 40.800 0.174 0.000 1.182 373 D HN 0.246 nan 8.370 nan 0.000 0.436 374 I N 2.522 123.248 120.570 0.260 0.000 2.392 374 I HA 0.326 4.495 4.170 -0.001 0.000 0.295 374 I C -0.735 175.468 176.117 0.144 0.000 0.985 374 I CA -0.891 60.521 61.300 0.188 0.000 1.221 374 I CB 1.552 39.646 38.000 0.156 0.000 1.366 374 I HN 0.278 nan 8.210 nan 0.000 0.467 375 L N 6.958 128.181 121.223 0.001 0.000 2.388 375 L HA 0.577 4.917 4.340 -0.001 0.000 0.267 375 L C -0.484 176.320 176.870 -0.110 0.000 0.995 375 L CA -0.171 54.569 54.840 -0.167 0.000 0.864 375 L CB 0.830 42.530 42.059 -0.598 0.000 1.216 375 L HN 0.778 nan 8.230 nan 0.000 0.430 376 E N 3.428 123.607 120.200 -0.036 0.000 2.263 376 E HA 0.780 5.130 4.350 -0.001 0.000 0.264 376 E C -1.314 175.283 176.600 -0.004 0.000 0.923 376 E CA -0.800 55.592 56.400 -0.014 0.000 0.802 376 E CB 1.804 31.541 29.700 0.063 0.000 1.228 376 E HN 0.582 nan 8.360 nan 0.000 0.417 377 Q N 0.544 120.345 119.800 0.001 0.000 2.511 377 Q HA 0.403 4.742 4.340 -0.001 0.000 0.289 377 Q C -1.310 174.698 176.000 0.013 0.000 1.021 377 Q CA -1.045 54.762 55.803 0.008 0.000 0.785 377 Q CB 2.221 30.964 28.738 0.007 0.000 1.472 377 Q HN 0.850 nan 8.270 nan 0.000 0.411 378 N N -1.654 117.054 118.700 0.014 0.000 3.364 378 N HA 0.449 5.189 4.740 -0.001 0.000 0.294 378 N C -0.134 175.382 175.510 0.010 0.000 1.562 378 N CA -0.263 52.794 53.050 0.012 0.000 0.862 378 N CB 0.073 38.571 38.487 0.018 0.000 1.691 378 N HN 0.459 nan 8.380 nan 0.000 0.572 379 A N -0.300 122.524 122.820 0.008 0.000 2.070 379 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 379 A C 1.840 179.429 177.584 0.008 0.000 1.159 379 A CA 2.018 54.059 52.037 0.007 0.000 0.656 379 A CB -1.331 17.673 19.000 0.006 0.000 0.800 379 A HN 0.814 nan 8.150 nan 0.000 0.453 380 S N -0.439 115.266 115.700 0.008 0.000 2.561 380 S HA -0.005 4.465 4.470 -0.001 0.000 0.225 380 S C 0.152 174.757 174.600 0.008 0.000 0.977 380 S CA 0.206 58.410 58.200 0.008 0.000 0.926 380 S CB -0.254 62.950 63.200 0.008 0.000 0.769 380 S HN 0.470 nan 8.310 nan 0.000 0.533 381 D N 1.062 121.467 120.400 0.009 0.000 2.268 381 D HA 0.389 5.028 4.640 -0.001 0.000 0.249 381 D C -0.766 175.539 176.300 0.008 0.000 1.008 381 D CA -0.492 53.513 54.000 0.009 0.000 0.939 381 D CB 1.996 42.802 40.800 0.010 0.000 1.170 381 D HN -0.005 nan 8.370 nan 0.000 0.468 382 V N 2.144 122.063 119.914 0.008 0.000 2.368 382 V HA 0.196 4.316 4.120 -0.001 0.000 0.266 382 V C 0.912 177.011 176.094 0.009 0.000 1.045 382 V CA -0.124 62.180 62.300 0.007 0.000 0.899 382 V CB 0.286 32.112 31.823 0.006 0.000 1.006 382 V HN 0.316 nan 8.190 nan 0.000 0.470 383 R N 2.912 123.416 120.500 0.006 0.000 3.335 383 R HA 0.237 4.577 4.340 -0.001 0.000 0.337 383 R C 0.568 176.860 176.300 -0.012 0.000 1.283 383 R CA -0.171 55.931 56.100 0.005 0.000 1.246 383 R CB 0.714 31.020 30.300 0.010 0.000 1.464 383 R HN 0.793 nan 8.270 nan 0.000 0.607 384 S N -0.560 115.133 115.700 -0.011 0.000 2.603 384 S HA 0.091 4.561 4.470 -0.001 0.000 0.268 384 S C 1.260 175.841 174.600 -0.033 0.000 1.317 384 S CA -0.768 57.418 58.200 -0.022 0.000 1.012 384 S CB 2.021 65.213 63.200 -0.013 0.000 0.926 384 S HN 0.383 nan 8.310 nan 0.000 0.539 385 K N 0.842 121.212 120.400 -0.051 0.000 2.074 385 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 385 K C 1.824 178.412 176.600 -0.020 0.000 1.048 385 K CA 2.076 58.325 56.287 -0.063 0.000 0.926 385 K CB -1.018 31.442 32.500 -0.066 0.000 0.713 385 K HN 0.774 nan 8.250 nan 0.000 0.444 386 T N 2.061 116.611 114.554 -0.007 0.000 2.595 386 T HA -0.162 4.187 4.350 -0.001 0.000 0.264 386 T C 1.864 176.579 174.700 0.025 0.000 1.058 386 T CA 1.748 63.855 62.100 0.011 0.000 1.166 386 T CB -0.294 68.578 68.868 0.007 0.000 0.863 386 T HN 0.182 nan 8.240 nan 0.000 0.415 387 L N 0.178 121.413 121.223 0.021 0.000 2.083 387 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 387 L C 2.525 179.427 176.870 0.054 0.000 1.083 387 L CA 0.594 55.452 54.840 0.031 0.000 0.752 387 L CB -0.590 41.482 42.059 0.021 0.000 0.899 387 L HN 0.183 nan 8.230 nan 0.000 0.433 388 L N 0.229 121.484 121.223 0.054 0.000 2.012 388 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 388 L C 2.237 179.238 176.870 0.219 0.000 1.073 388 L CA 1.795 56.701 54.840 0.110 0.000 0.748 388 L CB -0.857 41.203 42.059 0.001 0.000 0.891 388 L HN 0.307 nan 8.230 nan 0.000 0.431 389 N N -1.040 117.762 118.700 0.171 0.000 2.512 389 N HA 0.009 4.748 4.740 -0.001 0.000 0.183 389 N C 1.342 176.923 175.510 0.119 0.000 1.073 389 N CA 0.992 54.161 53.050 0.198 0.000 0.911 389 N CB 0.120 38.688 38.487 0.135 0.000 0.964 389 N HN 0.390 nan 8.380 nan 0.000 0.447 390 A N -0.702 122.170 122.820 0.086 0.000 2.390 390 A HA 0.491 4.811 4.320 -0.001 0.000 0.232 390 A C 1.445 179.059 177.584 0.049 0.000 1.233 390 A CA 0.436 52.506 52.037 0.056 0.000 0.907 390 A CB 0.257 19.282 19.000 0.041 0.000 0.967 390 A HN 0.282 nan 8.150 nan 0.000 0.512 391 G N -0.572 108.266 108.800 0.063 0.000 2.667 391 G HA2 0.294 4.254 3.960 -0.001 0.000 0.209 391 G HA3 0.294 4.254 3.960 -0.001 0.000 0.209 391 G C 1.228 176.146 174.900 0.030 0.000 1.963 391 G CA 0.690 45.815 45.100 0.042 0.000 0.728 391 G HN 0.462 nan 8.290 nan 0.000 0.807 392 V N 0.649 120.587 119.914 0.041 0.000 2.453 392 V HA -0.197 3.923 4.120 -0.001 0.000 0.252 392 V C 2.519 178.563 176.094 -0.083 0.000 1.068 392 V CA 2.578 64.874 62.300 -0.007 0.000 1.070 392 V CB -0.903 30.951 31.823 0.053 0.000 0.664 392 V HN 0.477 nan 8.190 nan 0.000 0.461 393 K N 0.895 121.267 120.400 -0.047 0.000 2.173 393 K HA -0.279 4.041 4.320 -0.001 0.000 0.207 393 K C 1.899 178.394 176.600 -0.175 0.000 1.046 393 K CA 2.102 58.229 56.287 -0.267 0.000 0.929 393 K CB -0.296 32.215 32.500 0.019 0.000 0.720 393 K HN 0.626 nan 8.250 nan 0.000 0.453 394 N N -0.124 118.538 118.700 -0.063 0.000 2.459 394 N HA -0.083 4.657 4.740 -0.001 0.000 0.181 394 N C 1.162 176.673 175.510 0.002 0.000 1.046 394 N CA 0.980 54.018 53.050 -0.020 0.000 0.904 394 N CB 0.227 38.720 38.487 0.010 0.000 0.964 394 N HN 0.252 nan 8.380 nan 0.000 0.444 395 A N 0.362 123.166 122.820 -0.026 0.000 2.348 395 A HA 0.230 4.550 4.320 -0.001 0.000 0.224 395 A C 2.049 179.667 177.584 0.058 0.000 1.227 395 A CA -0.235 51.830 52.037 0.046 0.000 0.885 395 A CB -0.105 18.828 19.000 -0.111 0.000 0.933 395 A HN 0.089 nan 8.150 nan 0.000 0.506 396 L N 0.203 121.391 121.223 -0.057 0.000 2.187 396 L HA -0.129 4.211 4.340 -0.001 0.000 0.213 396 L C 0.962 177.864 176.870 0.053 0.000 1.100 396 L CA 1.708 56.512 54.840 -0.060 0.000 0.765 396 L CB -0.356 41.573 42.059 -0.217 0.000 0.904 396 L HN 0.611 nan 8.230 nan 0.000 0.437 397 D N -2.892 117.551 120.400 0.072 0.000 2.720 397 D HA 0.114 4.753 4.640 -0.001 0.000 0.285 397 D C -0.073 176.302 176.300 0.124 0.000 1.359 397 D CA -0.316 53.750 54.000 0.111 0.000 0.818 397 D CB -0.220 40.629 40.800 0.081 0.000 1.108 397 D HN 0.087 nan 8.370 nan 0.000 0.474 398 N N -0.006 118.794 118.700 0.167 0.000 2.453 398 N HA 0.664 5.404 4.740 -0.001 0.000 0.290 398 N C -0.599 174.980 175.510 0.116 0.000 1.250 398 N CA -0.763 52.381 53.050 0.157 0.000 0.815 398 N CB 1.952 40.560 38.487 0.201 0.000 1.381 398 N HN 0.074 nan 8.380 nan 0.000 0.510 399 M N -0.957 118.628 119.600 -0.026 0.000 2.724 399 M HA 0.609 5.089 4.480 -0.001 0.000 0.310 399 M C -0.685 175.352 176.300 -0.439 0.000 1.217 399 M CA -0.881 54.237 55.300 -0.304 0.000 0.894 399 M CB 1.624 34.071 32.600 -0.255 0.000 1.719 399 M HN 0.167 nan 8.290 nan 0.000 0.479 400 S N 1.220 116.450 115.700 -0.783 0.000 2.516 400 S HA 0.059 4.529 4.470 -0.001 0.000 0.282 400 S C 0.857 175.471 174.600 0.023 0.000 1.286 400 S CA -0.685 57.189 58.200 -0.543 0.000 1.066 400 S CB 1.288 64.197 63.200 -0.485 0.000 0.884 400 S HN 0.610 nan 8.310 nan 0.000 0.491 401 V N 5.419 125.404 119.914 0.119 0.000 2.809 401 V HA -0.103 4.017 4.120 -0.001 0.000 0.256 401 V C 1.711 177.995 176.094 0.318 0.000 1.080 401 V CA 1.948 64.368 62.300 0.199 0.000 1.102 401 V CB -0.284 31.606 31.823 0.111 0.000 0.705 401 V HN 0.820 nan 8.190 nan 0.000 0.475 402 V N -1.136 118.904 119.914 0.209 0.000 2.788 402 V HA 0.207 4.327 4.120 -0.001 0.000 0.251 402 V C 2.564 178.800 176.094 0.237 0.000 1.068 402 V CA 1.504 63.928 62.300 0.207 0.000 1.090 402 V CB -1.577 30.324 31.823 0.130 0.000 0.710 402 V HN 0.434 nan 8.190 nan 0.000 0.467 403 G N -1.226 107.662 108.800 0.146 0.000 2.535 403 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 403 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 403 G C 1.179 176.068 174.900 -0.018 0.000 1.122 403 G CA 1.025 46.127 45.100 0.003 0.000 0.769 403 G HN 0.598 nan 8.290 nan 0.000 0.549 404 Y N -0.749 119.601 120.300 0.083 0.000 2.314 404 Y HA 0.272 4.822 4.550 -0.001 0.000 0.294 404 Y C 1.860 177.750 175.900 -0.015 0.000 1.139 404 Y CA -0.070 58.029 58.100 -0.001 0.000 1.162 404 Y CB -0.272 38.117 38.460 -0.118 0.000 1.121 404 Y HN 0.126 nan 8.280 nan 0.000 0.529 405 F N 0.489 120.551 119.950 0.187 0.000 2.788 405 F HA -0.002 4.525 4.527 -0.001 0.000 0.300 405 F C 1.519 177.363 175.800 0.073 0.000 1.229 405 F CA 0.624 58.688 58.000 0.106 0.000 1.446 405 F CB -0.270 38.777 39.000 0.078 0.000 1.118 405 F HN -0.030 nan 8.300 nan 0.000 0.579 406 K N -1.559 118.969 120.400 0.214 0.000 2.425 406 K HA 0.092 4.412 4.320 -0.001 0.000 0.201 406 K C 0.374 177.037 176.600 0.105 0.000 1.128 406 K CA 0.110 56.478 56.287 0.135 0.000 1.000 406 K CB 0.091 32.661 32.500 0.116 0.000 0.961 406 K HN 0.254 nan 8.250 nan 0.000 0.555 413 N N 3.646 122.395 118.700 0.083 0.000 2.455 413 N HA 0.306 5.046 4.740 -0.001 0.000 0.280 413 N C 0.191 175.646 175.510 -0.091 0.000 1.055 413 N CA -0.301 52.746 53.050 -0.005 0.000 0.961 413 N CB 1.607 40.095 38.487 0.002 0.000 1.121 413 N HN 0.682 nan 8.380 nan 0.000 0.476 414 L N 0.975 122.127 121.223 -0.119 0.000 2.554 414 L HA 0.190 4.530 4.340 -0.001 0.000 0.225 414 L C 0.941 177.690 176.870 -0.202 0.000 1.104 414 L CA 0.382 55.131 54.840 -0.150 0.000 0.866 414 L CB 0.069 42.056 42.059 -0.120 0.000 1.047 414 L HN 0.423 nan 8.230 nan 0.000 0.468 415 N N -0.354 118.186 118.700 -0.265 0.000 2.168 415 N HA 0.059 4.799 4.740 -0.001 0.000 0.216 415 N C 1.783 177.152 175.510 -0.234 0.000 1.259 415 N CA 0.739 53.562 53.050 -0.377 0.000 0.902 415 N CB 0.742 38.617 38.487 -1.020 0.000 1.079 415 N HN 0.160 nan 8.380 nan 0.000 0.507 416 G N 1.931 110.617 108.800 -0.190 0.000 2.606 416 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.223 416 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.223 416 G C 1.160 175.940 174.900 -0.200 0.000 1.106 416 G CA 1.026 46.042 45.100 -0.140 0.000 0.745 416 G HN 0.294 nan 8.290 nan 0.000 0.597 417 K N 0.460 120.663 120.400 -0.328 0.000 2.570 417 K HA 0.217 4.536 4.320 -0.001 0.000 0.210 417 K C -0.345 175.865 176.600 -0.650 0.000 1.048 417 K CA -0.193 55.799 56.287 -0.491 0.000 1.167 417 K CB 0.273 32.356 32.500 -0.694 0.000 0.892 417 K HN 0.332 nan 8.250 nan 0.000 0.480 418 H N -0.642 118.278 119.070 -0.250 0.000 2.821 418 H HA 0.300 4.856 4.556 -0.001 0.000 0.373 418 H C -0.803 174.517 175.328 -0.013 0.000 1.165 418 H CA -0.778 55.184 56.048 -0.143 0.000 1.154 418 H CB 1.368 31.110 29.762 -0.033 0.000 1.765 418 H HN -0.058 nan 8.280 nan 0.000 0.549 419 F N 0.601 120.696 119.950 0.242 0.000 2.399 419 F HA 0.377 4.904 4.527 -0.001 0.000 0.328 419 F C 0.284 176.083 175.800 -0.002 0.000 1.084 419 F CA -0.857 57.215 58.000 0.120 0.000 1.053 419 F CB 1.571 40.600 39.000 0.048 0.000 1.209 419 F HN 0.034 nan 8.300 nan 0.000 0.502 420 V N 4.115 124.131 119.914 0.170 0.000 2.409 420 V HA 0.286 4.405 4.120 -0.001 0.000 0.290 420 V C -0.553 175.502 176.094 -0.065 0.000 1.017 420 V CA -0.631 61.591 62.300 -0.129 0.000 0.841 420 V CB 1.427 33.112 31.823 -0.230 0.000 1.003 420 V HN 0.411 nan 8.190 nan 0.000 0.426 421 I N 6.485 127.001 120.570 -0.090 0.000 2.337 421 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 421 I C -0.145 175.923 176.117 -0.081 0.000 1.046 421 I CA 0.075 61.321 61.300 -0.090 0.000 1.324 421 I CB 1.061 39.020 38.000 -0.068 0.000 1.409 421 I HN 0.356 nan 8.210 nan 0.000 0.494 422 I N 7.750 128.256 120.570 -0.106 0.000 2.310 422 I HA 0.260 4.430 4.170 -0.001 0.000 0.287 422 I C -0.154 175.916 176.117 -0.078 0.000 1.073 422 I CA -0.196 61.027 61.300 -0.128 0.000 1.216 422 I CB 0.418 38.268 38.000 -0.250 0.000 1.415 422 I HN 0.327 nan 8.210 nan 0.000 0.480 423 M N 4.869 124.434 119.600 -0.057 0.000 2.497 423 M HA 0.203 4.683 4.480 -0.001 0.000 0.336 423 M C -0.024 176.242 176.300 -0.058 0.000 1.378 423 M CA -0.102 55.180 55.300 -0.030 0.000 1.375 423 M CB -0.121 32.480 32.600 0.000 0.000 1.337 423 M HN 0.407 nan 8.290 nan 0.000 0.461 424 D N 2.077 122.453 120.400 -0.041 0.000 2.387 424 D HA 0.144 4.784 4.640 -0.001 0.000 0.251 424 D C -0.087 176.194 176.300 -0.033 0.000 1.141 424 D CA 0.221 54.196 54.000 -0.043 0.000 0.987 424 D CB 0.881 41.677 40.800 -0.006 0.000 1.116 424 D HN 0.557 nan 8.370 nan 0.000 0.491 425 E N -0.084 120.094 120.200 -0.038 0.000 2.149 425 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 425 E C 0.999 177.587 176.600 -0.019 0.000 1.384 425 E CA -0.194 56.190 56.400 -0.026 0.000 0.698 425 E CB -1.117 28.577 29.700 -0.010 0.000 1.086 425 E HN 0.172 nan 8.360 nan 0.000 0.338 426 V N 0.673 120.566 119.914 -0.036 0.000 2.871 426 V HA -0.171 3.949 4.120 -0.001 0.000 0.256 426 V C 1.744 177.853 176.094 0.025 0.000 1.082 426 V CA 1.877 64.173 62.300 -0.007 0.000 1.105 426 V CB -0.195 31.594 31.823 -0.057 0.000 0.713 426 V HN 0.554 nan 8.190 nan 0.000 0.473 427 D N 0.417 120.818 120.400 0.001 0.000 2.352 427 D HA 0.088 4.728 4.640 -0.001 0.000 0.236 427 D C 1.378 177.684 176.300 0.009 0.000 1.148 427 D CA 0.810 54.818 54.000 0.012 0.000 0.844 427 D CB 0.262 41.058 40.800 -0.006 0.000 0.933 427 D HN 0.381 nan 8.370 nan 0.000 0.507 428 G N -0.200 108.605 108.800 0.009 0.000 3.228 428 G HA2 0.147 4.107 3.960 -0.001 0.000 0.245 428 G HA3 0.147 4.107 3.960 -0.001 0.000 0.245 428 G C 0.572 175.478 174.900 0.010 0.000 1.051 428 G CA -0.476 44.628 45.100 0.007 0.000 0.809 428 G HN 0.131 nan 8.290 nan 0.000 0.531 429 M N 3.157 122.766 119.600 0.015 0.000 2.350 429 M HA 0.215 4.694 4.480 -0.001 0.000 0.338 429 M C 0.790 177.094 176.300 0.005 0.000 1.559 429 M CA -0.022 55.285 55.300 0.012 0.000 1.217 429 M CB 0.535 33.147 32.600 0.019 0.000 1.808 429 M HN 0.244 nan 8.290 nan 0.000 0.458 430 S N 2.654 118.355 115.700 0.002 0.000 2.414 430 S HA 0.462 4.931 4.470 -0.001 0.000 0.267 430 S C 1.409 176.006 174.600 -0.005 0.000 1.165 430 S CA -0.221 57.978 58.200 -0.001 0.000 1.028 430 S CB 0.132 63.333 63.200 0.001 0.000 1.154 430 S HN 0.754 nan 8.310 nan 0.000 0.472 431 G N -0.362 108.435 108.800 -0.004 0.000 2.625 431 G HA2 0.215 4.175 3.960 -0.001 0.000 0.214 431 G HA3 0.215 4.175 3.960 -0.001 0.000 0.214 431 G C 0.951 175.848 174.900 -0.006 0.000 1.132 431 G CA 0.340 45.436 45.100 -0.006 0.000 0.782 431 G HN 0.929 nan 8.290 nan 0.000 0.538 432 G N -0.279 108.518 108.800 -0.004 0.000 3.088 432 G HA2 0.301 4.261 3.960 -0.001 0.000 0.212 432 G HA3 0.301 4.261 3.960 -0.001 0.000 0.212 432 G C -0.202 174.695 174.900 -0.005 0.000 1.173 432 G CA -0.091 45.007 45.100 -0.003 0.000 0.779 432 G HN 0.324 nan 8.290 nan 0.000 0.540 433 D N -0.275 120.120 120.400 -0.009 0.000 2.849 433 D HA 0.183 4.822 4.640 -0.001 0.000 0.314 433 D C 0.174 176.460 176.300 -0.024 0.000 1.210 433 D CA -0.515 53.477 54.000 -0.014 0.000 0.756 433 D CB 0.545 41.339 40.800 -0.010 0.000 1.222 433 D HN -0.001 nan 8.370 nan 0.000 0.521 434 R N 0.557 121.043 120.500 -0.023 0.000 2.480 434 R HA 0.336 4.676 4.340 -0.001 0.000 0.303 434 R C 1.323 177.597 176.300 -0.044 0.000 0.985 434 R CA 0.900 56.982 56.100 -0.030 0.000 1.051 434 R CB 0.256 30.542 30.300 -0.023 0.000 0.935 434 R HN 0.524 nan 8.270 nan 0.000 0.410 435 G N 2.404 111.170 108.800 -0.056 0.000 2.175 435 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.265 435 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.265 435 G C 1.020 175.856 174.900 -0.107 0.000 0.979 435 G CA 0.424 45.475 45.100 -0.080 0.000 0.663 435 G HN 0.829 nan 8.290 nan 0.000 0.533 436 G N 0.008 108.756 108.800 -0.086 0.000 2.459 436 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.217 436 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.217 436 G C 1.810 176.633 174.900 -0.128 0.000 1.183 436 G CA 2.081 47.124 45.100 -0.094 0.000 0.776 436 G HN 0.943 nan 8.290 nan 0.000 0.552 437 V N 1.628 121.472 119.914 -0.116 0.000 2.332 437 V HA -0.110 4.010 4.120 -0.001 0.000 0.248 437 V C 3.143 179.005 176.094 -0.387 0.000 1.055 437 V CA 2.139 64.317 62.300 -0.203 0.000 1.038 437 V CB -1.100 30.613 31.823 -0.184 0.000 0.651 437 V HN 0.468 nan 8.190 nan 0.000 0.450 438 G N -1.079 107.549 108.800 -0.287 0.000 2.459 438 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.217 438 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.217 438 G C 1.516 176.240 174.900 -0.293 0.000 1.183 438 G CA 1.114 46.047 45.100 -0.278 0.000 0.776 438 G HN 0.477 nan 8.290 nan 0.000 0.552 439 Q N -0.323 119.296 119.800 -0.301 0.000 2.124 439 Q HA 0.014 4.353 4.340 -0.001 0.000 0.202 439 Q C 2.389 177.965 176.000 -0.706 0.000 0.977 439 Q CA 0.930 56.468 55.803 -0.442 0.000 0.850 439 Q CB -0.509 27.976 28.738 -0.422 0.000 0.901 439 Q HN 0.380 nan 8.270 nan 0.000 0.429 440 L N -0.282 120.649 121.223 -0.488 0.000 2.093 440 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 440 L C 2.003 178.845 176.870 -0.047 0.000 1.085 440 L CA 1.928 56.601 54.840 -0.278 0.000 0.755 440 L CB -0.910 41.178 42.059 0.048 0.000 0.904 440 L HN 0.259 nan 8.230 nan 0.000 0.435 441 A N -1.716 120.941 122.820 -0.272 0.000 2.066 441 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 441 A C 2.185 179.747 177.584 -0.036 0.000 1.157 441 A CA 1.272 53.169 52.037 -0.233 0.000 0.670 441 A CB -0.382 18.214 19.000 -0.674 0.000 0.804 441 A HN 0.480 nan 8.150 nan 0.000 0.453 442 Q N -0.742 119.010 119.800 -0.079 0.000 2.245 442 Q HA 0.084 4.424 4.340 -0.001 0.000 0.201 442 Q C 1.497 177.643 176.000 0.243 0.000 0.955 442 Q CA 1.279 57.105 55.803 0.038 0.000 0.870 442 Q CB -0.494 28.239 28.738 -0.008 0.000 0.945 442 Q HN 0.745 nan 8.270 nan 0.000 0.461 443 F N -1.286 118.699 119.950 0.059 0.000 2.234 443 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 443 F C 1.997 177.856 175.800 0.098 0.000 1.087 443 F CA 0.101 58.146 58.000 0.075 0.000 1.340 443 F CB -0.018 39.029 39.000 0.078 0.000 1.031 443 F HN 0.134 nan 8.300 nan 0.000 0.500 444 C N 0.201 119.695 119.300 0.323 0.000 2.409 444 C HA -0.140 4.320 4.460 -0.001 0.000 0.288 444 C C 2.394 177.496 174.990 0.186 0.000 1.395 444 C CA 0.853 60.024 59.018 0.254 0.000 1.792 444 C CB -1.514 26.387 27.740 0.268 0.000 1.847 444 C HN 0.406 nan 8.230 nan 0.000 0.534 445 R N 0.315 120.912 120.500 0.161 0.000 2.195 445 R HA 0.075 4.415 4.340 -0.001 0.000 0.197 445 R C 1.423 177.764 176.300 0.069 0.000 0.990 445 R CA 0.460 56.618 56.100 0.096 0.000 1.048 445 R CB 0.039 30.393 30.300 0.090 0.000 0.997 445 R HN 0.489 nan 8.270 nan 0.000 0.502 446 K N 0.663 121.129 120.400 0.110 0.000 2.514 446 K HA 0.140 4.459 4.320 -0.001 0.000 0.207 446 K C 0.094 176.732 176.600 0.063 0.000 1.035 446 K CA -0.043 56.293 56.287 0.081 0.000 1.113 446 K CB 1.415 33.971 32.500 0.094 0.000 0.846 446 K HN -0.084 nan 8.250 nan 0.000 0.491 447 T N -0.401 114.206 114.554 0.087 0.000 2.882 447 T HA 0.161 4.511 4.350 -0.001 0.000 0.287 447 T C 0.592 175.414 174.700 0.203 0.000 1.014 447 T CA -0.211 61.946 62.100 0.096 0.000 1.049 447 T CB 1.021 69.962 68.868 0.123 0.000 1.001 447 T HN 0.026 nan 8.240 nan 0.000 0.525 448 S N 1.662 117.502 115.700 0.234 0.000 2.855 448 S HA 0.295 4.765 4.470 -0.001 0.000 0.249 448 S C -0.468 174.378 174.600 0.410 0.000 1.033 448 S CA -0.594 57.836 58.200 0.383 0.000 1.038 448 S CB 0.406 63.755 63.200 0.248 0.000 0.960 448 S HN 0.943 nan 8.310 nan 0.000 0.548 449 T N 0.359 115.002 114.554 0.149 0.000 2.894 449 T HA 0.501 4.851 4.350 -0.001 0.000 0.309 449 T C -3.444 170.758 174.700 -0.830 0.000 1.208 449 T CA -2.172 59.730 62.100 -0.330 0.000 1.016 449 T CB 1.388 70.236 68.868 -0.033 0.000 1.192 449 T HN -0.309 nan 8.240 nan 0.000 0.491 450 P HA 0.314 nan 4.420 nan 0.000 0.264 450 P C -1.131 175.962 177.300 -0.346 0.000 1.183 450 P CA -0.398 61.971 63.100 -1.218 0.000 0.763 450 P CB 0.285 31.191 31.700 -1.324 0.000 0.807 451 L N 5.390 126.645 121.223 0.053 0.000 2.404 451 L HA 0.510 4.850 4.340 -0.001 0.000 0.272 451 L C -1.263 175.687 176.870 0.133 0.000 0.980 451 L CA -0.232 54.669 54.840 0.102 0.000 0.836 451 L CB 0.896 43.041 42.059 0.144 0.000 1.238 451 L HN 0.233 nan 8.230 nan 0.000 0.408 452 I N 6.007 126.586 120.570 0.016 0.000 2.389 452 I HA 0.397 4.566 4.170 -0.001 0.000 0.288 452 I C -1.113 174.927 176.117 -0.128 0.000 0.999 452 I CA -0.719 60.532 61.300 -0.081 0.000 1.129 452 I CB 1.651 39.606 38.000 -0.075 0.000 1.288 452 I HN 0.386 nan 8.210 nan 0.000 0.444 453 L N 7.524 128.633 121.223 -0.191 0.000 2.329 453 L HA 0.571 4.911 4.340 -0.001 0.000 0.279 453 L C -0.503 176.228 176.870 -0.232 0.000 1.014 453 L CA -0.301 54.403 54.840 -0.226 0.000 0.814 453 L CB 1.576 43.418 42.059 -0.362 0.000 1.257 453 L HN 0.370 nan 8.230 nan 0.000 0.424 454 I N 2.534 122.989 120.570 -0.191 0.000 2.569 454 I HA 0.754 4.924 4.170 -0.001 0.000 0.296 454 I C -0.136 175.900 176.117 -0.135 0.000 1.028 454 I CA -0.344 60.852 61.300 -0.174 0.000 1.082 454 I CB 1.944 39.846 38.000 -0.164 0.000 1.264 454 I HN 0.800 nan 8.210 nan 0.000 0.429 455 C N 2.234 121.474 119.300 -0.100 0.000 3.320 455 C HA 0.572 5.031 4.460 -0.001 0.000 0.335 455 C C 0.342 175.322 174.990 -0.018 0.000 1.430 455 C CA -0.601 58.380 59.018 -0.062 0.000 1.271 455 C CB 1.295 28.988 27.740 -0.079 0.000 1.609 455 C HN 0.840 nan 8.230 nan 0.000 0.457 456 N N -0.190 118.504 118.700 -0.010 0.000 2.482 456 N HA 0.177 4.917 4.740 -0.001 0.000 0.179 456 N C -0.444 175.077 175.510 0.018 0.000 1.039 456 N CA 0.571 53.630 53.050 0.016 0.000 0.884 456 N CB 0.223 38.715 38.487 0.009 0.000 1.113 456 N HN 0.804 nan 8.380 nan 0.000 0.440 457 E N 0.239 120.424 120.200 -0.025 0.000 2.255 457 E HA 0.213 4.562 4.350 -0.001 0.000 0.245 457 E C 0.065 176.582 176.600 -0.139 0.000 0.909 457 E CA -0.262 56.099 56.400 -0.066 0.000 0.747 457 E CB 1.696 31.372 29.700 -0.039 0.000 1.215 457 E HN 0.030 nan 8.360 nan 0.000 0.424 458 R N 2.550 122.868 120.500 -0.304 0.000 2.115 458 R HA -0.037 4.302 4.340 -0.001 0.000 0.230 458 R C 0.545 176.674 176.300 -0.284 0.000 1.111 458 R CA 1.492 57.336 56.100 -0.426 0.000 0.976 458 R CB -0.001 29.634 30.300 -1.108 0.000 0.870 458 R HN 0.382 nan 8.270 nan 0.000 0.445 459 N N 0.006 118.561 118.700 -0.243 0.000 2.375 459 N HA 0.071 4.810 4.740 -0.001 0.000 0.220 459 N C -0.599 174.855 175.510 -0.094 0.000 1.170 459 N CA -0.278 52.680 53.050 -0.153 0.000 0.833 459 N CB 0.259 38.670 38.487 -0.127 0.000 1.069 459 N HN 0.120 nan 8.380 nan 0.000 0.479 460 L N 0.352 121.527 121.223 -0.079 0.000 2.416 460 L HA 0.265 4.604 4.340 -0.001 0.000 0.262 460 L C -1.229 175.615 176.870 -0.043 0.000 1.093 460 L CA -1.896 52.914 54.840 -0.049 0.000 0.801 460 L CB 1.107 43.146 42.059 -0.033 0.000 1.191 460 L HN -0.155 nan 8.230 nan 0.000 0.459 461 P HA -0.101 nan 4.420 nan 0.000 0.216 461 P C 0.874 178.153 177.300 -0.036 0.000 1.153 461 P CA 1.259 64.331 63.100 -0.046 0.000 0.848 461 P CB 0.202 31.876 31.700 -0.044 0.000 0.787 462 K N -1.075 119.311 120.400 -0.022 0.000 2.280 462 K HA -0.022 4.298 4.320 -0.001 0.000 0.202 462 K C 1.600 178.204 176.600 0.007 0.000 1.047 462 K CA 1.034 57.312 56.287 -0.015 0.000 0.942 462 K CB -0.295 32.205 32.500 -0.001 0.000 0.739 462 K HN 0.141 nan 8.250 nan 0.000 0.457 463 M N 0.007 119.630 119.600 0.038 0.000 2.495 463 M HA 0.072 4.552 4.480 -0.001 0.000 0.237 463 M C 1.559 177.917 176.300 0.097 0.000 1.131 463 M CA 0.509 55.895 55.300 0.144 0.000 1.032 463 M CB -0.160 32.503 32.600 0.105 0.000 1.513 463 M HN -0.053 nan 8.290 nan 0.000 0.488 464 R N 1.927 122.426 120.500 -0.001 0.000 2.112 464 R HA -0.143 4.197 4.340 -0.001 0.000 0.242 464 R C -1.007 175.270 176.300 -0.040 0.000 1.137 464 R CA 2.061 58.146 56.100 -0.024 0.000 0.944 464 R CB -1.858 28.413 30.300 -0.049 0.000 0.857 464 R HN 0.152 nan 8.270 nan 0.000 0.435 465 P HA -0.127 nan 4.420 nan 0.000 0.224 465 P C 0.351 177.506 177.300 -0.242 0.000 1.142 465 P CA 1.247 64.211 63.100 -0.226 0.000 0.778 465 P CB -0.067 31.415 31.700 -0.365 0.000 0.764 466 F N -1.535 118.394 119.950 -0.036 0.000 2.656 466 F HA -0.001 4.526 4.527 -0.001 0.000 0.291 466 F C 1.963 177.744 175.800 -0.031 0.000 1.122 466 F CA -0.088 57.891 58.000 -0.034 0.000 1.427 466 F CB -0.210 38.758 39.000 -0.053 0.000 1.125 466 F HN -0.171 nan 8.300 nan 0.000 0.583 467 D N 1.224 121.708 120.400 0.139 0.000 2.747 467 D HA -0.275 4.364 4.640 -0.001 0.000 0.232 467 D C 1.960 178.313 176.300 0.088 0.000 1.154 467 D CA 1.879 55.926 54.000 0.078 0.000 0.994 467 D CB -0.410 40.422 40.800 0.052 0.000 1.368 467 D HN 0.252 nan 8.370 nan 0.000 0.520 468 R N 0.281 120.846 120.500 0.109 0.000 2.237 468 R HA -0.057 4.283 4.340 -0.001 0.000 0.219 468 R C 2.247 178.686 176.300 0.232 0.000 1.080 468 R CA 0.649 56.844 56.100 0.160 0.000 0.995 468 R CB -0.194 30.187 30.300 0.135 0.000 0.875 468 R HN 0.289 nan 8.270 nan 0.000 0.462 469 V N -1.698 118.331 119.914 0.192 0.000 3.217 469 V HA 0.022 4.142 4.120 -0.001 0.000 0.264 469 V C 0.896 177.148 176.094 0.263 0.000 1.135 469 V CA -0.045 62.396 62.300 0.234 0.000 1.142 469 V CB -1.057 30.880 31.823 0.191 0.000 0.754 469 V HN 0.402 nan 8.190 nan 0.000 0.484 470 C N -1.866 117.454 119.300 0.033 0.000 3.288 470 C HA 0.751 5.211 4.460 -0.001 0.000 0.318 470 C C -0.661 173.643 174.990 -1.144 0.000 1.356 470 C CA -1.323 57.504 59.018 -0.319 0.000 1.359 470 C CB 1.077 28.738 27.740 -0.131 0.000 1.688 470 C HN 0.379 nan 8.230 nan 0.000 0.467 471 L N 3.112 123.522 121.223 -1.355 0.000 2.515 471 L HA 0.359 4.698 4.340 -0.001 0.000 0.281 471 L C -0.190 176.320 176.870 -0.600 0.000 1.131 471 L CA 0.711 54.858 54.840 -1.155 0.000 0.905 471 L CB -0.375 41.296 42.059 -0.646 0.000 1.246 471 L HN 0.799 nan 8.230 nan 0.000 0.463 472 D N 5.714 125.871 120.400 -0.405 0.000 2.347 472 D HA 0.242 4.881 4.640 -0.001 0.000 0.235 472 D C 0.002 176.228 176.300 -0.124 0.000 1.149 472 D CA -0.315 53.585 54.000 -0.166 0.000 0.850 472 D CB 0.803 41.623 40.800 0.034 0.000 1.061 472 D HN 0.556 nan 8.370 nan 0.000 0.487 473 I N -0.874 119.583 120.570 -0.188 0.000 2.336 473 I HA 0.407 4.576 4.170 -0.001 0.000 0.292 473 I C -0.332 175.565 176.117 -0.367 0.000 0.991 473 I CA -0.987 60.197 61.300 -0.193 0.000 1.227 473 I CB 1.561 39.489 38.000 -0.120 0.000 1.366 473 I HN 0.342 nan 8.210 nan 0.000 0.466 474 Q N 5.197 124.725 119.800 -0.453 0.000 2.230 474 Q HA 0.450 4.789 4.340 -0.001 0.000 0.248 474 Q C -2.013 173.872 176.000 -0.192 0.000 0.915 474 Q CA -0.504 54.888 55.803 -0.686 0.000 0.900 474 Q CB 1.469 29.948 28.738 -0.432 0.000 1.229 474 Q HN 0.699 nan 8.270 nan 0.000 0.439 475 F N 3.278 122.998 119.950 -0.383 0.000 2.493 475 F HA 0.474 5.001 4.527 -0.001 0.000 0.329 475 F C 0.071 175.818 175.800 -0.087 0.000 1.126 475 F CA -0.783 57.112 58.000 -0.175 0.000 0.937 475 F CB 1.304 40.224 39.000 -0.135 0.000 1.146 475 F HN 0.539 nan 8.300 nan 0.000 0.442 476 R N 1.930 122.482 120.500 0.086 0.000 2.705 476 R HA 0.611 4.951 4.340 -0.001 0.000 0.246 476 R C -0.502 175.850 176.300 0.086 0.000 1.142 476 R CA -1.146 55.004 56.100 0.082 0.000 1.114 476 R CB 0.549 30.877 30.300 0.047 0.000 1.256 476 R HN 0.552 nan 8.270 nan 0.000 0.536 477 R N 1.187 121.730 120.500 0.071 0.000 2.404 477 R HA 0.159 4.499 4.340 -0.001 0.000 0.315 477 R C -1.974 174.354 176.300 0.048 0.000 1.032 477 R CA -1.226 54.911 56.100 0.062 0.000 0.992 477 R CB -0.589 29.742 30.300 0.051 0.000 0.959 477 R HN 0.372 nan 8.270 nan 0.000 0.428 478 P HA -0.219 nan 4.420 nan 0.000 0.272 478 P C -0.453 176.864 177.300 0.027 0.000 1.210 478 P CA 0.351 63.473 63.100 0.037 0.000 0.789 478 P CB 0.460 32.189 31.700 0.048 0.000 0.849 479 D N 0.519 120.931 120.400 0.019 0.000 2.304 479 D HA 0.143 4.783 4.640 -0.001 0.000 0.250 479 D C 1.112 177.423 176.300 0.019 0.000 1.107 479 D CA -0.042 53.968 54.000 0.016 0.000 0.885 479 D CB 1.402 42.208 40.800 0.009 0.000 1.192 479 D HN 0.299 nan 8.370 nan 0.000 0.436 480 A N 5.115 127.946 122.820 0.020 0.000 1.903 480 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 480 A C 1.837 179.432 177.584 0.020 0.000 1.191 480 A CA 1.516 53.565 52.037 0.021 0.000 0.638 480 A CB -0.454 18.559 19.000 0.022 0.000 0.823 480 A HN 0.744 nan 8.150 nan 0.000 0.451 481 N N 0.294 119.003 118.700 0.016 0.000 2.149 481 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 481 N C 1.979 177.495 175.510 0.010 0.000 1.019 481 N CA 1.671 54.728 53.050 0.012 0.000 0.857 481 N CB -0.471 38.021 38.487 0.009 0.000 0.997 481 N HN 0.553 nan 8.380 nan 0.000 0.426 482 S N 1.494 117.201 115.700 0.011 0.000 2.356 482 S HA -0.014 4.456 4.470 -0.001 0.000 0.223 482 S C 2.187 176.797 174.600 0.017 0.000 1.032 482 S CA 0.769 58.976 58.200 0.011 0.000 1.005 482 S CB -0.261 62.947 63.200 0.013 0.000 0.867 482 S HN 0.274 nan 8.310 nan 0.000 0.449 483 I N 1.429 122.013 120.570 0.025 0.000 2.315 483 I HA -0.136 4.034 4.170 -0.001 0.000 0.248 483 I C 2.557 178.694 176.117 0.034 0.000 1.117 483 I CA 1.050 62.371 61.300 0.034 0.000 1.404 483 I CB -0.254 37.769 38.000 0.039 0.000 1.071 483 I HN 0.225 nan 8.210 nan 0.000 0.419 484 K N 0.650 121.067 120.400 0.028 0.000 2.026 484 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 484 K C 2.412 179.021 176.600 0.015 0.000 1.048 484 K CA 1.747 58.050 56.287 0.027 0.000 0.929 484 K CB -0.100 32.414 32.500 0.023 0.000 0.713 484 K HN 0.116 nan 8.250 nan 0.000 0.439 485 S N 0.361 116.064 115.700 0.005 0.000 2.348 485 S HA -0.190 4.279 4.470 -0.001 0.000 0.221 485 S C 2.057 176.644 174.600 -0.022 0.000 1.033 485 S CA 1.550 59.743 58.200 -0.011 0.000 1.010 485 S CB -0.285 62.908 63.200 -0.012 0.000 0.891 485 S HN 0.306 nan 8.310 nan 0.000 0.442 486 R N 0.913 121.406 120.500 -0.011 0.000 2.080 486 R HA 0.045 4.385 4.340 -0.001 0.000 0.236 486 R C 2.299 178.587 176.300 -0.020 0.000 1.137 486 R CA 1.872 57.961 56.100 -0.019 0.000 0.943 486 R CB -1.009 29.297 30.300 0.009 0.000 0.846 486 R HN 0.512 nan 8.270 nan 0.000 0.431 487 L N -0.453 120.782 121.223 0.020 0.000 2.042 487 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 487 L C 2.485 179.352 176.870 -0.005 0.000 1.076 487 L CA 1.188 56.058 54.840 0.051 0.000 0.749 487 L CB -0.422 41.692 42.059 0.093 0.000 0.893 487 L HN 0.308 nan 8.230 nan 0.000 0.432 488 M N -0.439 119.144 119.600 -0.028 0.000 2.065 488 M HA -0.194 4.285 4.480 -0.001 0.000 0.259 488 M C 2.476 178.691 176.300 -0.142 0.000 1.071 488 M CA 2.313 57.569 55.300 -0.073 0.000 1.109 488 M CB -1.331 31.238 32.600 -0.052 0.000 1.313 488 M HN 0.281 nan 8.290 nan 0.000 0.408 489 T N 1.604 116.077 114.554 -0.135 0.000 2.620 489 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 489 T C 1.923 176.456 174.700 -0.278 0.000 1.044 489 T CA 1.748 63.735 62.100 -0.188 0.000 1.161 489 T CB -0.466 68.296 68.868 -0.176 0.000 0.862 489 T HN 0.201 nan 8.240 nan 0.000 0.438 490 I N 2.080 122.486 120.570 -0.274 0.000 2.069 490 I HA -0.223 3.947 4.170 -0.001 0.000 0.237 490 I C 3.074 178.972 176.117 -0.366 0.000 1.053 490 I CA 1.701 62.801 61.300 -0.334 0.000 1.311 490 I CB -1.850 36.113 38.000 -0.062 0.000 1.030 490 I HN 0.258 nan 8.210 nan 0.000 0.398 491 A N 1.542 124.113 122.820 -0.415 0.000 1.869 491 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 491 A C 2.390 179.503 177.584 -0.785 0.000 1.203 491 A CA 2.290 53.731 52.037 -0.994 0.000 0.638 491 A CB -1.141 17.348 19.000 -0.853 0.000 0.831 491 A HN 0.441 nan 8.150 nan 0.000 0.450 492 I N -1.130 119.167 120.570 -0.455 0.000 2.145 492 I HA -0.330 3.840 4.170 -0.001 0.000 0.244 492 I C 2.760 178.712 176.117 -0.276 0.000 1.075 492 I CA 2.155 63.271 61.300 -0.306 0.000 1.332 492 I CB -0.376 37.498 38.000 -0.210 0.000 1.033 492 I HN 0.412 nan 8.210 nan 0.000 0.410 493 R N 0.747 121.071 120.500 -0.293 0.000 2.189 493 R HA -0.119 4.220 4.340 -0.001 0.000 0.223 493 R C 1.599 177.772 176.300 -0.211 0.000 1.092 493 R CA 0.977 56.934 56.100 -0.237 0.000 0.989 493 R CB 0.106 30.234 30.300 -0.286 0.000 0.876 493 R HN 0.279 nan 8.270 nan 0.000 0.457 494 E N 0.787 120.812 120.200 -0.292 0.000 2.476 494 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 494 E C -0.275 176.295 176.600 -0.050 0.000 1.064 494 E CA 0.143 56.426 56.400 -0.194 0.000 0.866 494 E CB 0.560 30.139 29.700 -0.201 0.000 0.952 494 E HN 0.112 nan 8.360 nan 0.000 0.492 495 K N -0.176 120.142 120.400 -0.136 0.000 3.161 495 K HA -0.186 4.133 4.320 -0.001 0.000 0.270 495 K C -0.271 176.375 176.600 0.078 0.000 1.115 495 K CA 0.679 56.944 56.287 -0.036 0.000 0.789 495 K CB -2.863 29.647 32.500 0.016 0.000 1.256 495 K HN 0.248 nan 8.250 nan 0.000 0.492 496 F N -2.005 117.929 119.950 -0.026 0.000 2.741 496 F HA 0.739 5.266 4.527 -0.001 0.000 0.313 496 F C -0.939 174.846 175.800 -0.024 0.000 1.153 496 F CA -1.371 56.612 58.000 -0.028 0.000 0.931 496 F CB 1.294 40.272 39.000 -0.038 0.000 1.335 496 F HN -0.135 nan 8.300 nan 0.000 0.460 497 K N 1.729 122.347 120.400 0.363 0.000 2.395 497 K HA 0.854 5.173 4.320 -0.001 0.000 0.247 497 K C -1.743 175.031 176.600 0.291 0.000 0.973 497 K CA -0.916 55.501 56.287 0.215 0.000 0.828 497 K CB 2.901 35.462 32.500 0.101 0.000 1.272 497 K HN 0.713 nan 8.250 nan 0.000 0.439 498 L N 1.404 122.746 121.223 0.199 0.000 2.482 498 L HA 0.252 4.591 4.340 -0.001 0.000 0.263 498 L C -1.152 175.780 176.870 0.105 0.000 0.957 498 L CA -1.059 53.878 54.840 0.161 0.000 0.836 498 L CB 2.415 44.603 42.059 0.216 0.000 1.324 498 L HN 0.631 nan 8.230 nan 0.000 0.406 499 D N 4.059 124.509 120.400 0.083 0.000 2.487 499 D HA 0.006 4.645 4.640 -0.001 0.000 0.243 499 D C -1.758 174.576 176.300 0.058 0.000 1.154 499 D CA -0.824 53.212 54.000 0.059 0.000 0.876 499 D CB 1.099 41.927 40.800 0.047 0.000 1.161 499 D HN 0.258 nan 8.370 nan 0.000 0.478 500 P HA -0.113 nan 4.420 nan 0.000 0.224 500 P C 0.919 178.239 177.300 0.033 0.000 1.142 500 P CA 0.773 63.897 63.100 0.040 0.000 0.778 500 P CB 0.329 32.047 31.700 0.029 0.000 0.764 501 N N -1.429 117.288 118.700 0.028 0.000 2.376 501 N HA -0.025 4.715 4.740 -0.001 0.000 0.177 501 N C 1.533 177.042 175.510 -0.002 0.000 1.024 501 N CA 0.796 53.855 53.050 0.014 0.000 0.893 501 N CB -0.268 38.226 38.487 0.012 0.000 0.980 501 N HN 0.075 nan 8.380 nan 0.000 0.439 502 V N 1.804 121.729 119.914 0.018 0.000 2.302 502 V HA -0.058 4.062 4.120 -0.001 0.000 0.243 502 V C 2.234 178.357 176.094 0.048 0.000 1.036 502 V CA 0.811 63.123 62.300 0.021 0.000 1.020 502 V CB -0.183 31.699 31.823 0.098 0.000 0.657 502 V HN 0.154 nan 8.190 nan 0.000 0.453 503 I N 0.413 121.033 120.570 0.084 0.000 2.567 503 I HA -0.200 3.969 4.170 -0.001 0.000 0.257 503 I C 2.221 178.370 176.117 0.053 0.000 1.184 503 I CA 1.553 62.910 61.300 0.095 0.000 1.451 503 I CB -1.028 37.028 38.000 0.094 0.000 1.089 503 I HN 0.423 nan 8.210 nan 0.000 0.441 504 D N 0.661 121.079 120.400 0.029 0.000 2.149 504 D HA -0.076 4.564 4.640 -0.001 0.000 0.206 504 D C 2.262 178.563 176.300 0.000 0.000 0.967 504 D CA 0.718 54.729 54.000 0.019 0.000 0.848 504 D CB 0.265 41.078 40.800 0.021 0.000 0.998 504 D HN 0.258 nan 8.370 nan 0.000 0.474 505 R N 0.281 120.759 120.500 -0.036 0.000 2.148 505 R HA -0.024 4.316 4.340 -0.001 0.000 0.227 505 R C 2.547 178.790 176.300 -0.095 0.000 1.103 505 R CA 0.230 56.285 56.100 -0.075 0.000 0.983 505 R CB -0.142 30.010 30.300 -0.246 0.000 0.874 505 R HN 0.236 nan 8.270 nan 0.000 0.451 506 L N 0.650 121.822 121.223 -0.085 0.000 1.944 506 L HA -0.258 4.082 4.340 -0.001 0.000 0.218 506 L C 2.383 179.216 176.870 -0.061 0.000 1.075 506 L CA 1.648 56.447 54.840 -0.069 0.000 0.767 506 L CB -0.588 41.482 42.059 0.019 0.000 0.890 506 L HN 0.140 nan 8.230 nan 0.000 0.434 507 I N -0.711 119.846 120.570 -0.022 0.000 2.181 507 I HA -0.421 3.749 4.170 -0.001 0.000 0.247 507 I C 2.716 178.790 176.117 -0.071 0.000 1.081 507 I CA 1.605 62.891 61.300 -0.023 0.000 1.340 507 I CB -0.496 37.507 38.000 0.005 0.000 1.036 507 I HN 0.459 nan 8.210 nan 0.000 0.417 508 Q N 0.274 120.033 119.800 -0.068 0.000 2.124 508 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 508 Q C 2.157 177.921 176.000 -0.394 0.000 0.977 508 Q CA 2.048 57.794 55.803 -0.096 0.000 0.850 508 Q CB 0.047 28.812 28.738 0.044 0.000 0.901 508 Q HN 0.522 nan 8.270 nan 0.000 0.429 509 T N -0.206 114.113 114.554 -0.391 0.000 2.851 509 T HA -0.056 4.293 4.350 -0.001 0.000 0.262 509 T C 1.576 175.948 174.700 -0.547 0.000 1.043 509 T CA 1.538 63.210 62.100 -0.713 0.000 1.140 509 T CB -0.199 68.567 68.868 -0.171 0.000 0.872 509 T HN 0.323 nan 8.240 nan 0.000 0.446 510 T N 1.795 116.196 114.554 -0.256 0.000 3.163 510 T HA 0.061 4.410 4.350 -0.001 0.000 0.260 510 T C 0.867 175.505 174.700 -0.102 0.000 1.156 510 T CA 0.042 62.068 62.100 -0.124 0.000 1.072 510 T CB -0.188 68.649 68.868 -0.052 0.000 0.937 510 T HN 0.382 nan 8.240 nan 0.000 0.528 511 R N -0.057 120.337 120.500 -0.177 0.000 3.847 511 R HA -0.243 4.097 4.340 -0.001 0.000 0.304 511 R C 1.293 177.582 176.300 -0.017 0.000 1.203 511 R CA 0.469 56.520 56.100 -0.083 0.000 0.835 511 R CB -2.372 27.921 30.300 -0.011 0.000 1.253 511 R HN 0.675 nan 8.270 nan 0.000 0.516 512 G N -0.088 108.702 108.800 -0.018 0.000 2.195 512 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.224 512 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.224 512 G C -0.172 174.744 174.900 0.027 0.000 0.990 512 G CA 0.063 45.171 45.100 0.014 0.000 0.639 512 G HN 0.444 nan 8.290 nan 0.000 0.514 513 D N 1.276 121.689 120.400 0.022 0.000 2.385 513 D HA 0.224 4.863 4.640 -0.001 0.000 0.260 513 D C 1.976 178.301 176.300 0.042 0.000 1.326 513 D CA -0.084 53.937 54.000 0.034 0.000 1.023 513 D CB -0.277 40.542 40.800 0.031 0.000 1.083 513 D HN 0.418 nan 8.370 nan 0.000 0.517 514 I N 2.736 123.338 120.570 0.053 0.000 2.423 514 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 514 I C 2.616 178.779 176.117 0.078 0.000 1.151 514 I CA 0.565 61.905 61.300 0.067 0.000 1.421 514 I CB -0.157 37.885 38.000 0.071 0.000 1.079 514 I HN 0.331 nan 8.210 nan 0.000 0.431 515 R N 0.585 121.125 120.500 0.066 0.000 2.075 515 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 515 R C 2.333 178.671 176.300 0.064 0.000 1.126 515 R CA 1.254 57.395 56.100 0.068 0.000 0.963 515 R CB -0.074 30.257 30.300 0.051 0.000 0.858 515 R HN 0.307 nan 8.270 nan 0.000 0.435 516 Q N 0.434 120.264 119.800 0.050 0.000 2.046 516 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 516 Q C 2.244 178.274 176.000 0.050 0.000 0.975 516 Q CA 1.959 57.785 55.803 0.038 0.000 0.836 516 Q CB -0.354 28.398 28.738 0.025 0.000 0.896 516 Q HN 0.384 nan 8.270 nan 0.000 0.428 517 V N -0.472 119.480 119.914 0.063 0.000 2.287 517 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 517 V C 2.332 178.507 176.094 0.135 0.000 1.053 517 V CA 1.504 63.859 62.300 0.092 0.000 1.027 517 V CB -1.040 30.838 31.823 0.092 0.000 0.646 517 V HN 0.141 nan 8.190 nan 0.000 0.447 518 I N 1.363 122.023 120.570 0.149 0.000 2.163 518 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 518 I C 2.605 178.805 176.117 0.139 0.000 1.085 518 I CA 1.936 63.366 61.300 0.217 0.000 1.347 518 I CB -1.783 36.357 38.000 0.233 0.000 1.044 518 I HN 0.408 nan 8.210 nan 0.000 0.408 519 N N 0.829 119.567 118.700 0.063 0.000 2.084 519 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 519 N C 1.899 177.379 175.510 -0.051 0.000 1.030 519 N CA 0.959 53.990 53.050 -0.031 0.000 0.849 519 N CB -0.499 37.979 38.487 -0.015 0.000 1.012 519 N HN 0.220 nan 8.380 nan 0.000 0.423 520 L N 0.848 122.089 121.223 0.031 0.000 2.191 520 L HA -0.015 4.325 4.340 -0.001 0.000 0.212 520 L C 1.787 178.797 176.870 0.233 0.000 1.103 520 L CA 1.122 56.018 54.840 0.094 0.000 0.769 520 L CB -0.516 41.587 42.059 0.074 0.000 0.908 520 L HN 0.104 nan 8.230 nan 0.000 0.438 521 L N -1.068 120.250 121.223 0.158 0.000 2.492 521 L HA 0.055 4.395 4.340 -0.001 0.000 0.223 521 L C 2.203 178.937 176.870 -0.227 0.000 1.132 521 L CA 1.353 56.272 54.840 0.132 0.000 0.850 521 L CB -0.500 41.730 42.059 0.285 0.000 0.966 521 L HN 0.473 nan 8.230 nan 0.000 0.454 522 S N -3.807 111.558 115.700 -0.559 0.000 2.575 522 S HA 0.011 4.480 4.470 -0.001 0.000 0.215 522 S C 1.487 175.627 174.600 -0.766 0.000 0.966 522 S CA 0.489 57.810 58.200 -1.465 0.000 0.911 522 S CB -0.533 61.480 63.200 -1.978 0.000 0.780 522 S HN 0.368 nan 8.310 nan 0.000 0.514 523 T N 2.766 117.110 114.554 -0.351 0.000 2.942 523 T HA 0.202 4.552 4.350 -0.001 0.000 0.265 523 T C 1.562 176.122 174.700 -0.234 0.000 1.062 523 T CA 0.870 62.897 62.100 -0.122 0.000 1.139 523 T CB -0.307 68.726 68.868 0.276 0.000 0.883 523 T HN 0.399 nan 8.240 nan 0.000 0.468 524 I N 1.908 122.110 120.570 -0.614 0.000 2.060 524 I HA -0.208 3.962 4.170 -0.001 0.000 0.233 524 I C 2.869 178.748 176.117 -0.397 0.000 1.054 524 I CA 1.610 62.461 61.300 -0.747 0.000 1.318 524 I CB -0.725 36.544 38.000 -1.219 0.000 1.054 524 I HN 0.306 nan 8.210 nan 0.000 0.395 525 S N -0.007 115.495 115.700 -0.331 0.000 2.420 525 S HA -0.203 4.266 4.470 -0.001 0.000 0.237 525 S C 1.828 176.393 174.600 -0.059 0.000 1.023 525 S CA 2.013 60.158 58.200 -0.091 0.000 0.991 525 S CB -1.115 62.196 63.200 0.186 0.000 0.792 525 S HN 0.452 nan 8.310 nan 0.000 0.488 526 T N 1.384 115.861 114.554 -0.128 0.000 2.942 526 T HA 0.019 4.368 4.350 -0.001 0.000 0.265 526 T C 1.926 176.583 174.700 -0.072 0.000 1.062 526 T CA 1.513 63.558 62.100 -0.093 0.000 1.139 526 T CB -0.585 68.188 68.868 -0.157 0.000 0.883 526 T HN 0.538 nan 8.240 nan 0.000 0.468 527 T N 1.892 116.394 114.554 -0.085 0.000 2.698 527 T HA 0.009 4.359 4.350 -0.001 0.000 0.260 527 T C 1.190 175.866 174.700 -0.040 0.000 1.044 527 T CA 0.887 62.959 62.100 -0.046 0.000 1.149 527 T CB -0.305 68.554 68.868 -0.016 0.000 0.864 527 T HN 0.319 nan 8.240 nan 0.000 0.419 528 T N 1.727 116.245 114.554 -0.059 0.000 2.860 528 T HA 0.172 4.522 4.350 -0.001 0.000 0.299 528 T C 1.196 175.876 174.700 -0.034 0.000 1.045 528 T CA -0.208 61.864 62.100 -0.046 0.000 1.071 528 T CB 1.396 70.225 68.868 -0.064 0.000 0.985 528 T HN 0.180 nan 8.240 nan 0.000 0.537 529 K N 0.470 120.856 120.400 -0.023 0.000 2.067 529 K HA 0.045 4.365 4.320 -0.001 0.000 0.203 529 K C 0.108 176.699 176.600 -0.014 0.000 1.048 529 K CA 0.790 57.068 56.287 -0.015 0.000 0.954 529 K CB 0.386 32.880 32.500 -0.011 0.000 0.737 529 K HN 0.553 nan 8.250 nan 0.000 0.444 530 T N 1.139 115.680 114.554 -0.020 0.000 2.937 530 T HA 0.406 4.756 4.350 -0.001 0.000 0.297 530 T C -0.540 174.139 174.700 -0.035 0.000 0.991 530 T CA -0.633 61.453 62.100 -0.023 0.000 0.990 530 T CB 1.471 70.326 68.868 -0.022 0.000 0.991 530 T HN 0.046 nan 8.240 nan 0.000 0.440 531 I N 3.730 124.277 120.570 -0.038 0.000 2.472 531 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 531 I C 0.529 176.602 176.117 -0.074 0.000 1.016 531 I CA -0.657 60.614 61.300 -0.048 0.000 1.348 531 I CB 0.699 38.681 38.000 -0.030 0.000 1.417 531 I HN 0.523 nan 8.210 nan 0.000 0.521 532 N N 2.588 121.240 118.700 -0.080 0.000 3.091 532 N HA 0.332 5.072 4.740 -0.001 0.000 0.329 532 N C 0.745 176.181 175.510 -0.123 0.000 1.430 532 N CA -0.713 52.251 53.050 -0.144 0.000 0.755 532 N CB 0.650 39.092 38.487 -0.075 0.000 1.626 532 N HN 0.498 nan 8.380 nan 0.000 0.614 533 H N 1.025 120.102 119.070 0.013 0.000 2.321 533 H HA -0.015 4.540 4.556 -0.001 0.000 0.300 533 H C 0.990 176.326 175.328 0.013 0.000 1.087 533 H CA 1.586 57.642 56.048 0.014 0.000 1.319 533 H CB 0.420 30.189 29.762 0.011 0.000 1.379 533 H HN 0.583 nan 8.280 nan 0.000 0.501 534 E N 0.455 120.735 120.200 0.132 0.000 2.086 534 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 534 E C 1.990 178.614 176.600 0.040 0.000 0.975 534 E CA 0.065 56.510 56.400 0.074 0.000 0.813 534 E CB 0.031 29.767 29.700 0.060 0.000 0.768 534 E HN 0.486 nan 8.360 nan 0.000 0.457 535 N N 1.282 119.994 118.700 0.021 0.000 2.069 535 N HA -0.240 4.499 4.740 -0.001 0.000 0.196 535 N C 1.973 177.478 175.510 -0.009 0.000 1.024 535 N CA 1.263 54.312 53.050 -0.002 0.000 0.869 535 N CB -0.365 38.110 38.487 -0.020 0.000 1.035 535 N HN 0.108 nan 8.380 nan 0.000 0.434 536 I N 1.477 122.046 120.570 -0.003 0.000 2.143 536 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 536 I C 1.816 177.934 176.117 0.001 0.000 1.068 536 I CA 1.268 62.564 61.300 -0.005 0.000 1.326 536 I CB -0.457 37.571 38.000 0.045 0.000 1.028 536 I HN 0.270 nan 8.210 nan 0.000 0.412 537 N N 0.694 119.406 118.700 0.021 0.000 2.331 537 N HA -0.155 4.585 4.740 -0.001 0.000 0.180 537 N C 1.658 177.180 175.510 0.020 0.000 1.019 537 N CA 1.485 54.550 53.050 0.025 0.000 0.881 537 N CB -0.070 38.435 38.487 0.030 0.000 0.972 537 N HN 0.670 nan 8.380 nan 0.000 0.435 538 E N 0.466 120.674 120.200 0.014 0.000 2.251 538 E HA 0.093 4.442 4.350 -0.001 0.000 0.194 538 E C 1.843 178.453 176.600 0.016 0.000 0.964 538 E CA 0.107 56.516 56.400 0.014 0.000 0.868 538 E CB -0.316 29.391 29.700 0.012 0.000 0.828 538 E HN 0.185 nan 8.360 nan 0.000 0.481 539 I N 2.021 122.590 120.570 -0.001 0.000 2.454 539 I HA -0.236 3.933 4.170 -0.001 0.000 0.254 539 I C 2.655 178.805 176.117 0.055 0.000 1.156 539 I CA 1.048 62.346 61.300 -0.003 0.000 1.433 539 I CB -0.317 37.638 38.000 -0.075 0.000 1.082 539 I HN 0.181 nan 8.210 nan 0.000 0.432 540 S N 1.055 116.787 115.700 0.053 0.000 2.374 540 S HA -0.281 4.189 4.470 -0.001 0.000 0.227 540 S C 2.104 176.815 174.600 0.186 0.000 1.037 540 S CA 1.916 60.217 58.200 0.169 0.000 1.024 540 S CB -0.163 63.103 63.200 0.110 0.000 0.861 540 S HN 0.423 nan 8.310 nan 0.000 0.456 541 K N 0.737 121.188 120.400 0.084 0.000 1.965 541 K HA -0.090 4.230 4.320 -0.001 0.000 0.218 541 K C 2.249 178.872 176.600 0.038 0.000 1.048 541 K CA 1.492 57.800 56.287 0.035 0.000 0.960 541 K CB -0.820 31.687 32.500 0.011 0.000 0.732 541 K HN 0.343 nan 8.250 nan 0.000 0.444 542 A N 0.315 123.165 122.820 0.051 0.000 1.986 542 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 542 A C 1.930 179.560 177.584 0.077 0.000 1.171 542 A CA 1.813 53.878 52.037 0.046 0.000 0.640 542 A CB -1.023 18.006 19.000 0.047 0.000 0.811 542 A HN 0.803 nan 8.150 nan 0.000 0.451 543 W N 0.258 121.512 121.300 -0.076 0.000 2.444 543 W HA -0.030 4.629 4.660 -0.000 0.000 0.308 543 W C 2.101 178.567 176.519 -0.088 0.000 1.183 543 W CA 1.503 58.793 57.345 -0.091 0.000 1.340 543 W CB -0.353 29.037 29.460 -0.117 0.000 1.138 543 W HN 0.441 nan 8.180 nan 0.000 0.510 544 E N 0.422 120.520 120.200 -0.170 0.000 2.051 544 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 544 E C 1.740 178.160 176.600 -0.300 0.000 0.991 544 E CA 1.536 57.696 56.400 -0.399 0.000 0.799 544 E CB -0.222 29.384 29.700 -0.157 0.000 0.748 544 E HN 0.203 nan 8.360 nan 0.000 0.449 545 K N 0.006 120.309 120.400 -0.162 0.000 2.487 545 K HA -0.006 4.314 4.320 -0.001 0.000 0.192 545 K C 1.319 177.855 176.600 -0.106 0.000 1.027 545 K CA 0.197 56.416 56.287 -0.114 0.000 1.054 545 K CB 0.160 32.614 32.500 -0.077 0.000 0.824 545 K HN 0.137 nan 8.250 nan 0.000 0.510 546 N N 0.112 118.722 118.700 -0.150 0.000 3.326 546 N HA 0.037 4.777 4.740 -0.001 0.000 0.234 546 N C 1.372 176.771 175.510 -0.185 0.000 1.050 546 N CA 0.179 53.155 53.050 -0.122 0.000 1.141 546 N CB 0.296 38.742 38.487 -0.068 0.000 1.551 546 N HN -0.141 nan 8.380 nan 0.000 0.630 547 I N 2.163 122.578 120.570 -0.258 0.000 2.235 547 I HA 0.025 4.194 4.170 -0.001 0.000 0.241 547 I C 2.474 178.314 176.117 -0.462 0.000 1.085 547 I CA 1.051 62.171 61.300 -0.301 0.000 1.378 547 I CB -1.610 36.257 38.000 -0.221 0.000 1.076 547 I HN 0.205 nan 8.210 nan 0.000 0.415 548 A N 1.799 124.107 122.820 -0.854 0.000 1.889 548 A HA 0.002 4.322 4.320 -0.001 0.000 0.209 548 A C 1.583 178.873 177.584 -0.491 0.000 1.315 548 A CA 0.734 52.236 52.037 -0.892 0.000 0.611 548 A CB -1.050 16.916 19.000 -1.724 0.000 0.950 548 A HN 0.373 nan 8.150 nan 0.000 0.477 549 L N 0.383 121.331 121.223 -0.458 0.000 2.998 549 L HA 0.161 4.500 4.340 -0.001 0.000 0.234 549 L C 1.548 178.408 176.870 -0.016 0.000 1.350 549 L CA -0.014 54.699 54.840 -0.211 0.000 1.202 549 L CB -0.396 41.361 42.059 -0.504 0.000 1.583 549 L HN 0.585 nan 8.230 nan 0.000 0.456 550 K N 1.681 122.024 120.400 -0.095 0.000 2.103 550 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 550 K C -0.626 175.984 176.600 0.016 0.000 1.048 550 K CA 1.370 57.621 56.287 -0.059 0.000 0.930 550 K CB -0.353 32.079 32.500 -0.114 0.000 0.716 550 K HN 0.241 nan 8.250 nan 0.000 0.444 551 P HA -0.123 nan 4.420 nan 0.000 0.223 551 P C 0.391 177.693 177.300 0.002 0.000 1.144 551 P CA 1.066 64.147 63.100 -0.031 0.000 0.783 551 P CB 0.044 31.669 31.700 -0.124 0.000 0.771 552 F N -0.833 119.107 119.950 -0.018 0.000 2.220 552 F HA -0.017 4.509 4.527 -0.000 0.000 0.290 552 F C 2.054 177.876 175.800 0.037 0.000 1.080 552 F CA 1.121 59.136 58.000 0.024 0.000 1.318 552 F CB -1.235 37.774 39.000 0.015 0.000 1.063 552 F HN -0.146 nan 8.300 nan 0.000 0.498 553 D N 0.223 120.741 120.400 0.196 0.000 2.311 553 D HA -0.147 4.493 4.640 -0.001 0.000 0.212 553 D C 2.057 178.425 176.300 0.113 0.000 0.972 553 D CA 0.944 55.007 54.000 0.104 0.000 0.887 553 D CB 0.029 40.839 40.800 0.018 0.000 0.915 553 D HN 0.039 nan 8.370 nan 0.000 0.497 554 I N 0.364 120.989 120.570 0.091 0.000 2.235 554 I HA -0.054 4.116 4.170 -0.001 0.000 0.241 554 I C 2.474 178.641 176.117 0.084 0.000 1.085 554 I CA 0.911 62.255 61.300 0.075 0.000 1.378 554 I CB -1.582 36.441 38.000 0.038 0.000 1.076 554 I HN -0.007 nan 8.210 nan 0.000 0.415 555 A N 0.109 122.966 122.820 0.061 0.000 1.972 555 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 555 A C 2.345 179.976 177.584 0.077 0.000 1.169 555 A CA 1.530 53.592 52.037 0.043 0.000 0.635 555 A CB -1.033 17.951 19.000 -0.026 0.000 0.810 555 A HN 0.503 nan 8.150 nan 0.000 0.446 556 H N 0.340 119.433 119.070 0.039 0.000 2.267 556 H HA -0.083 4.473 4.556 -0.001 0.000 0.302 556 H C 1.926 177.265 175.328 0.019 0.000 1.056 556 H CA 2.049 58.119 56.048 0.036 0.000 1.269 556 H CB -0.243 29.544 29.762 0.042 0.000 1.385 556 H HN 0.466 nan 8.280 nan 0.000 0.501 557 K N -0.054 120.446 120.400 0.168 0.000 2.032 557 K HA -0.221 4.098 4.320 -0.001 0.000 0.218 557 K C 2.460 179.061 176.600 0.001 0.000 1.054 557 K CA 1.997 58.297 56.287 0.021 0.000 0.941 557 K CB -0.182 32.287 32.500 -0.052 0.000 0.720 557 K HN 0.306 nan 8.250 nan 0.000 0.449 558 M N 0.445 120.087 119.600 0.071 0.000 2.106 558 M HA -0.191 4.288 4.480 -0.001 0.000 0.259 558 M C 1.971 178.390 176.300 0.198 0.000 1.068 558 M CA 1.592 56.985 55.300 0.155 0.000 1.100 558 M CB -0.538 32.145 32.600 0.139 0.000 1.351 558 M HN 0.194 nan 8.290 nan 0.000 0.404 559 L N -0.587 120.679 121.223 0.073 0.000 2.629 559 L HA 0.033 4.372 4.340 -0.001 0.000 0.230 559 L C 0.130 176.999 176.870 -0.001 0.000 1.151 559 L CA -0.344 54.511 54.840 0.025 0.000 0.924 559 L CB -0.330 41.709 42.059 -0.033 0.000 1.137 559 L HN 0.092 nan 8.230 nan 0.000 0.457 560 D N -0.099 120.319 120.400 0.030 0.000 2.347 560 D HA 0.169 4.808 4.640 -0.001 0.000 0.235 560 D C 1.490 177.888 176.300 0.163 0.000 1.149 560 D CA -0.074 53.932 54.000 0.009 0.000 0.850 560 D CB 1.622 42.391 40.800 -0.052 0.000 1.061 560 D HN 0.104 nan 8.370 nan 0.000 0.487 561 G N 2.948 111.832 108.800 0.139 0.000 2.499 561 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.221 561 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.221 561 G C 1.142 176.161 174.900 0.199 0.000 1.109 561 G CA 0.589 45.813 45.100 0.206 0.000 0.749 561 G HN 0.603 nan 8.290 nan 0.000 0.568 562 Q N -0.456 119.406 119.800 0.104 0.000 2.291 562 Q HA 0.006 4.345 4.340 -0.001 0.000 0.206 562 Q C 2.168 178.183 176.000 0.025 0.000 0.976 562 Q CA 0.488 56.324 55.803 0.055 0.000 0.875 562 Q CB -0.059 28.694 28.738 0.026 0.000 0.927 562 Q HN 0.418 nan 8.270 nan 0.000 0.450 563 I N -0.726 119.831 120.570 -0.023 0.000 3.059 563 I HA -0.132 4.038 4.170 -0.001 0.000 0.270 563 I C 0.923 176.863 176.117 -0.296 0.000 1.238 563 I CA 1.172 62.362 61.300 -0.183 0.000 1.478 563 I CB -0.440 37.346 38.000 -0.357 0.000 1.097 563 I HN 0.228 nan 8.210 nan 0.000 0.455 564 Y N 0.706 121.030 120.300 0.041 0.000 2.462 564 Y HA 0.124 4.674 4.550 -0.001 0.000 0.261 564 Y C 1.654 177.568 175.900 0.024 0.000 1.146 564 Y CA -0.437 57.682 58.100 0.032 0.000 1.283 564 Y CB -0.135 38.329 38.460 0.007 0.000 1.090 564 Y HN 0.012 nan 8.280 nan 0.000 0.526 565 S N 0.176 115.954 115.700 0.130 0.000 2.545 565 S HA 0.033 4.502 4.470 -0.001 0.000 0.275 565 S C 0.827 175.460 174.600 0.056 0.000 1.299 565 S CA -0.711 57.539 58.200 0.083 0.000 1.048 565 S CB 0.916 64.154 63.200 0.063 0.000 0.938 565 S HN 0.264 nan 8.310 nan 0.000 0.496 566 D N 2.003 122.432 120.400 0.048 0.000 2.558 566 D HA -0.222 4.418 4.640 -0.001 0.000 0.190 566 D C 1.812 178.130 176.300 0.030 0.000 1.047 566 D CA 1.922 55.943 54.000 0.036 0.000 0.880 566 D CB -0.226 40.592 40.800 0.029 0.000 0.926 566 D HN 0.551 nan 8.370 nan 0.000 0.465 567 I N 0.726 121.314 120.570 0.029 0.000 2.060 567 I HA -0.159 4.011 4.170 -0.001 0.000 0.233 567 I C 2.848 178.983 176.117 0.030 0.000 1.054 567 I CA 1.646 62.962 61.300 0.027 0.000 1.318 567 I CB -1.832 36.182 38.000 0.024 0.000 1.054 567 I HN 0.036 nan 8.210 nan 0.000 0.395 568 G N -0.154 108.665 108.800 0.032 0.000 2.479 568 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 568 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 568 G C 1.785 176.711 174.900 0.043 0.000 1.115 568 G CA 1.141 46.264 45.100 0.038 0.000 0.757 568 G HN 0.454 nan 8.290 nan 0.000 0.560 569 S N 0.885 116.601 115.700 0.027 0.000 2.465 569 S HA -0.123 4.347 4.470 -0.001 0.000 0.241 569 S C 2.233 176.842 174.600 0.015 0.000 1.000 569 S CA 1.604 59.813 58.200 0.015 0.000 0.964 569 S CB -0.156 63.061 63.200 0.028 0.000 0.763 569 S HN 0.724 nan 8.310 nan 0.000 0.512 570 R N -1.018 119.496 120.500 0.024 0.000 2.446 570 R HA 0.351 4.690 4.340 -0.001 0.000 0.254 570 R C 1.188 177.501 176.300 0.021 0.000 0.918 570 R CA -0.094 56.013 56.100 0.013 0.000 1.069 570 R CB -0.259 30.048 30.300 0.011 0.000 1.194 570 R HN 0.215 nan 8.270 nan 0.000 0.534 571 N N 0.772 119.503 118.700 0.052 0.000 2.305 571 N HA -0.014 4.726 4.740 -0.001 0.000 0.179 571 N C -0.486 175.098 175.510 0.122 0.000 1.019 571 N CA 0.762 53.857 53.050 0.075 0.000 0.869 571 N CB 0.234 38.773 38.487 0.087 0.000 1.000 571 N HN 0.070 nan 8.380 nan 0.000 0.431 572 F N 2.835 122.761 119.950 -0.039 0.000 2.363 572 F HA 0.203 4.729 4.527 -0.001 0.000 0.366 572 F C 0.589 176.348 175.800 -0.068 0.000 1.083 572 F CA -0.982 56.988 58.000 -0.050 0.000 1.176 572 F CB 0.099 39.056 39.000 -0.072 0.000 1.432 572 F HN -0.160 nan 8.300 nan 0.000 0.482 573 T N 1.034 115.450 114.554 -0.231 0.000 2.734 573 T HA 0.030 4.379 4.350 -0.001 0.000 0.314 573 T C 1.624 176.209 174.700 -0.191 0.000 1.057 573 T CA -0.569 61.430 62.100 -0.169 0.000 1.047 573 T CB 0.797 69.581 68.868 -0.140 0.000 0.991 573 T HN 0.671 nan 8.240 nan 0.000 0.540 574 L N 0.568 121.736 121.223 -0.092 0.000 2.079 574 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 574 L C 2.816 179.648 176.870 -0.064 0.000 1.081 574 L CA 1.594 56.407 54.840 -0.046 0.000 0.752 574 L CB -0.580 41.477 42.059 -0.004 0.000 0.896 574 L HN 0.758 nan 8.230 nan 0.000 0.433 575 N N 0.100 118.746 118.700 -0.090 0.000 2.223 575 N HA -0.200 4.539 4.740 -0.001 0.000 0.185 575 N C 1.305 176.737 175.510 -0.131 0.000 1.016 575 N CA 1.583 54.585 53.050 -0.079 0.000 0.863 575 N CB -0.055 38.384 38.487 -0.079 0.000 0.983 575 N HN 0.429 nan 8.380 nan 0.000 0.429 576 D N 0.631 120.838 120.400 -0.321 0.000 2.137 576 D HA -0.064 4.576 4.640 -0.001 0.000 0.202 576 D C 1.853 177.952 176.300 -0.335 0.000 0.970 576 D CA 0.757 54.429 54.000 -0.547 0.000 0.837 576 D CB -0.019 39.948 40.800 -1.389 0.000 0.981 576 D HN 0.339 nan 8.370 nan 0.000 0.475 577 K N 0.449 120.719 120.400 -0.216 0.000 2.020 577 K HA -0.150 4.169 4.320 -0.001 0.000 0.212 577 K C 2.122 178.820 176.600 0.163 0.000 1.050 577 K CA 0.851 57.233 56.287 0.158 0.000 0.929 577 K CB -0.189 32.385 32.500 0.124 0.000 0.714 577 K HN 0.034 nan 8.250 nan 0.000 0.443 578 I N 1.555 122.191 120.570 0.111 0.000 2.208 578 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 578 I C 2.426 178.731 176.117 0.314 0.000 1.097 578 I CA 1.346 62.745 61.300 0.165 0.000 1.363 578 I CB -0.793 37.291 38.000 0.140 0.000 1.051 578 I HN 0.172 nan 8.210 nan 0.000 0.413 579 A N -0.008 122.972 122.820 0.266 0.000 1.933 579 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 579 A C 2.340 180.143 177.584 0.366 0.000 1.175 579 A CA 1.360 53.608 52.037 0.352 0.000 0.628 579 A CB -0.955 18.136 19.000 0.151 0.000 0.814 579 A HN 0.420 nan 8.150 nan 0.000 0.444 580 L N -1.824 119.575 121.223 0.292 0.000 2.129 580 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 580 L C 2.542 179.555 176.870 0.237 0.000 1.087 580 L CA 1.949 56.952 54.840 0.271 0.000 0.757 580 L CB -0.625 41.607 42.059 0.290 0.000 0.896 580 L HN 0.677 nan 8.230 nan 0.000 0.434 581 Y N 0.271 120.637 120.300 0.110 0.000 2.145 581 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 581 Y C 1.848 177.748 175.900 -0.001 0.000 1.145 581 Y CA 1.456 59.541 58.100 -0.026 0.000 1.148 581 Y CB -0.370 37.970 38.460 -0.201 0.000 0.981 581 Y HN 0.001 nan 8.280 nan 0.000 0.507 582 F N 0.618 120.770 119.950 0.336 0.000 2.754 582 F HA 0.020 4.547 4.527 -0.001 0.000 0.303 582 F C 0.998 176.950 175.800 0.253 0.000 1.196 582 F CA 0.632 58.847 58.000 0.357 0.000 1.416 582 F CB -0.243 38.934 39.000 0.296 0.000 1.092 582 F HN 0.101 nan 8.300 nan 0.000 0.541 583 D N -0.693 119.833 120.400 0.209 0.000 2.360 583 D HA -0.015 4.624 4.640 -0.001 0.000 0.210 583 D C 0.337 176.605 176.300 -0.053 0.000 1.047 583 D CA 0.617 54.678 54.000 0.101 0.000 0.854 583 D CB 0.346 41.200 40.800 0.089 0.000 0.936 583 D HN 0.043 nan 8.370 nan 0.000 0.514 584 D N -0.490 119.802 120.400 -0.180 0.000 4.100 584 D HA -0.097 4.543 4.640 -0.001 0.000 0.215 584 D C 0.181 176.189 176.300 -0.487 0.000 1.464 584 D CA -0.179 53.594 54.000 -0.377 0.000 1.161 584 D CB -1.017 39.651 40.800 -0.219 0.000 1.250 584 D HN 0.078 nan 8.370 nan 0.000 0.864 585 F N -0.581 119.126 119.950 -0.404 0.000 2.605 585 F HA 0.071 4.597 4.527 -0.001 0.000 0.296 585 F C 1.385 176.978 175.800 -0.344 0.000 1.146 585 F CA 0.343 57.860 58.000 -0.805 0.000 1.478 585 F CB -0.281 38.270 39.000 -0.748 0.000 1.107 585 F HN -0.097 nan 8.300 nan 0.000 0.600 586 D N 0.658 120.857 120.400 -0.335 0.000 2.146 586 D HA -0.056 4.583 4.640 -0.001 0.000 0.209 586 D C 1.863 178.105 176.300 -0.095 0.000 0.973 586 D CA 1.313 55.250 54.000 -0.104 0.000 0.860 586 D CB -0.435 40.364 40.800 -0.003 0.000 1.015 586 D HN 0.347 nan 8.370 nan 0.000 0.465 587 F N 1.415 121.234 119.950 -0.219 0.000 2.387 587 F HA 0.011 4.538 4.527 -0.000 0.000 0.294 587 F C 2.557 178.236 175.800 -0.201 0.000 1.093 587 F CA 0.560 58.441 58.000 -0.199 0.000 1.420 587 F CB -0.957 37.930 39.000 -0.189 0.000 1.086 587 F HN -0.153 nan 8.300 nan 0.000 0.531 588 T N 1.375 115.913 114.554 -0.026 0.000 2.649 588 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 588 T C -0.465 174.214 174.700 -0.035 0.000 1.036 588 T CA 2.073 64.141 62.100 -0.054 0.000 1.157 588 T CB -1.461 67.339 68.868 -0.113 0.000 0.861 588 T HN 0.127 nan 8.240 nan 0.000 0.445 589 P HA 0.044 nan 4.420 nan 0.000 0.216 589 P C 1.584 178.817 177.300 -0.112 0.000 1.153 589 P CA 0.813 63.880 63.100 -0.055 0.000 0.848 589 P CB -0.218 31.477 31.700 -0.008 0.000 0.787 590 L N -2.217 118.917 121.223 -0.148 0.000 2.093 590 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 590 L C 2.441 179.223 176.870 -0.147 0.000 1.085 590 L CA 1.239 55.968 54.840 -0.185 0.000 0.755 590 L CB -0.858 41.039 42.059 -0.270 0.000 0.904 590 L HN 0.003 nan 8.230 nan 0.000 0.435 591 M N -0.490 119.028 119.600 -0.137 0.000 2.067 591 M HA -0.180 4.300 4.480 -0.001 0.000 0.260 591 M C 2.430 178.690 176.300 -0.067 0.000 1.069 591 M CA 1.850 57.066 55.300 -0.139 0.000 1.117 591 M CB -0.947 31.572 32.600 -0.136 0.000 1.334 591 M HN 0.124 nan 8.290 nan 0.000 0.407 592 I N 0.573 121.121 120.570 -0.037 0.000 2.127 592 I HA -0.286 3.883 4.170 -0.001 0.000 0.241 592 I C 2.706 178.864 176.117 0.068 0.000 1.075 592 I CA 1.528 62.833 61.300 0.008 0.000 1.334 592 I CB -0.965 37.023 38.000 -0.020 0.000 1.040 592 I HN 0.413 nan 8.210 nan 0.000 0.405 593 Q N 0.450 120.251 119.800 0.001 0.000 2.112 593 Q HA -0.294 4.046 4.340 -0.001 0.000 0.206 593 Q C 2.170 178.293 176.000 0.206 0.000 0.987 593 Q CA 2.118 57.963 55.803 0.070 0.000 0.858 593 Q CB -0.193 28.520 28.738 -0.042 0.000 0.905 593 Q HN 0.519 nan 8.270 nan 0.000 0.420 594 E N 1.450 121.694 120.200 0.073 0.000 2.058 594 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 594 E C 0.403 177.033 176.600 0.050 0.000 0.997 594 E CA 1.853 58.281 56.400 0.046 0.000 0.801 594 E CB -0.115 29.563 29.700 -0.036 0.000 0.746 594 E HN 0.591 nan 8.360 nan 0.000 0.450 595 N N -0.339 118.394 118.700 0.056 0.000 2.610 595 N HA 0.011 4.750 4.740 -0.001 0.000 0.307 595 N C -0.055 175.477 175.510 0.037 0.000 1.813 595 N CA -0.098 52.961 53.050 0.015 0.000 0.901 595 N CB -0.179 38.308 38.487 -0.001 0.000 1.354 595 N HN 0.323 nan 8.380 nan 0.000 0.491 596 Y N -0.178 120.105 120.300 -0.030 0.000 2.482 596 Y HA 0.274 4.824 4.550 -0.001 0.000 0.270 596 Y C 1.024 176.913 175.900 -0.017 0.000 1.152 596 Y CA -0.352 57.729 58.100 -0.032 0.000 1.292 596 Y CB 0.186 38.618 38.460 -0.045 0.000 1.070 596 Y HN 0.036 nan 8.280 nan 0.000 0.528 597 L N -0.128 120.700 121.223 -0.658 0.000 2.728 597 L HA 0.433 4.773 4.340 -0.001 0.000 0.238 597 L C 0.486 177.252 176.870 -0.174 0.000 1.143 597 L CA -0.345 54.172 54.840 -0.539 0.000 0.937 597 L CB -0.525 41.092 42.059 -0.737 0.000 1.225 597 L HN 0.244 nan 8.230 nan 0.000 0.507 598 S N -0.978 114.663 115.700 -0.098 0.000 2.383 598 S HA 0.596 5.065 4.470 -0.001 0.000 0.227 598 S C 0.360 174.951 174.600 -0.015 0.000 1.261 598 S CA 0.012 58.194 58.200 -0.030 0.000 1.262 598 S CB -0.654 62.527 63.200 -0.033 0.000 0.992 598 S HN 0.479 nan 8.310 nan 0.000 0.491 599 T N -1.252 113.312 114.554 0.017 0.000 2.901 599 T HA 0.602 4.952 4.350 -0.001 0.000 0.293 599 T C -0.764 173.879 174.700 -0.095 0.000 1.084 599 T CA -0.977 61.108 62.100 -0.024 0.000 1.008 599 T CB 1.650 70.514 68.868 -0.006 0.000 1.170 599 T HN 0.113 nan 8.240 nan 0.000 0.509 600 R N 2.141 122.582 120.500 -0.099 0.000 2.346 600 R HA 0.382 4.722 4.340 -0.001 0.000 0.309 600 R C -2.841 173.403 176.300 -0.093 0.000 1.119 600 R CA -2.156 53.855 56.100 -0.149 0.000 1.112 600 R CB 0.552 30.844 30.300 -0.012 0.000 1.132 600 R HN 0.510 nan 8.270 nan 0.000 0.538 601 P HA -0.018 nan 4.420 nan 0.000 0.266 601 P C 0.213 177.487 177.300 -0.042 0.000 1.195 601 P CA 0.463 63.529 63.100 -0.056 0.000 0.768 601 P CB 0.798 32.493 31.700 -0.009 0.000 0.838 602 S N 0.132 115.819 115.700 -0.021 0.000 2.780 602 S HA 0.086 4.556 4.470 -0.001 0.000 0.248 602 S C 0.811 175.407 174.600 -0.006 0.000 1.036 602 S CA 0.127 58.321 58.200 -0.011 0.000 1.061 602 S CB -0.566 62.637 63.200 0.005 0.000 1.037 602 S HN 0.259 nan 8.310 nan 0.000 0.584 603 V N -0.833 119.068 119.914 -0.022 0.000 3.578 603 V HA 0.509 4.629 4.120 -0.001 0.000 0.290 603 V C 0.160 176.235 176.094 -0.031 0.000 1.376 603 V CA -0.490 61.793 62.300 -0.028 0.000 1.083 603 V CB -0.924 30.849 31.823 -0.084 0.000 0.911 603 V HN 0.285 nan 8.190 nan 0.000 0.433 604 L N 1.667 122.878 121.223 -0.021 0.000 2.506 604 L HA 0.206 4.546 4.340 -0.001 0.000 0.281 604 L C 0.850 177.717 176.870 -0.006 0.000 1.228 604 L CA 0.743 55.577 54.840 -0.010 0.000 0.850 604 L CB -0.363 41.700 42.059 0.007 0.000 1.110 604 L HN 0.187 nan 8.230 nan 0.000 0.496 605 K N 2.583 122.981 120.400 -0.004 0.000 2.276 605 K HA 0.204 4.523 4.320 -0.001 0.000 0.259 605 K C -2.173 174.430 176.600 0.004 0.000 1.001 605 K CA -1.497 54.791 56.287 0.001 0.000 0.927 605 K CB -0.120 32.382 32.500 0.004 0.000 0.969 605 K HN 0.345 nan 8.250 nan 0.000 0.490 606 P HA -0.037 nan 4.420 nan 0.000 0.263 606 P C 0.029 177.333 177.300 0.006 0.000 1.195 606 P CA 0.809 63.911 63.100 0.005 0.000 0.762 606 P CB 0.406 32.109 31.700 0.005 0.000 0.799 607 G N 2.004 110.808 108.800 0.006 0.000 2.256 607 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.272 607 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.272 607 G C -0.199 174.708 174.900 0.011 0.000 1.076 607 G CA -0.238 44.866 45.100 0.008 0.000 0.882 607 G HN 0.677 nan 8.290 nan 0.000 0.497 608 Q N 0.433 120.241 119.800 0.013 0.000 2.325 608 Q HA 0.621 4.960 4.340 -0.001 0.000 0.270 608 Q C 0.488 176.505 176.000 0.028 0.000 1.020 608 Q CA -0.144 55.669 55.803 0.017 0.000 0.785 608 Q CB 1.354 30.100 28.738 0.014 0.000 1.259 608 Q HN 0.733 nan 8.270 nan 0.000 0.452 609 S N 2.117 117.836 115.700 0.032 0.000 2.580 609 S HA 0.030 4.500 4.470 -0.001 0.000 0.274 609 S C 0.866 175.518 174.600 0.087 0.000 1.329 609 S CA -0.263 57.968 58.200 0.053 0.000 1.036 609 S CB 1.054 64.278 63.200 0.040 0.000 0.919 609 S HN 0.904 nan 8.310 nan 0.000 0.515 610 H N 1.923 120.985 119.070 -0.012 0.000 2.321 610 H HA -0.144 4.412 4.556 -0.000 0.000 0.295 610 H C 1.605 176.925 175.328 -0.014 0.000 1.102 610 H CA 2.432 58.469 56.048 -0.018 0.000 1.266 610 H CB -0.502 29.247 29.762 -0.022 0.000 1.363 610 H HN 0.617 nan 8.280 nan 0.000 0.492 611 L N 0.852 122.042 121.223 -0.055 0.000 1.970 611 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 611 L C 2.302 179.131 176.870 -0.068 0.000 1.071 611 L CA 2.305 57.075 54.840 -0.117 0.000 0.751 611 L CB -0.755 41.275 42.059 -0.049 0.000 0.889 611 L HN 0.412 nan 8.230 nan 0.000 0.432 612 E N -0.463 119.725 120.200 -0.019 0.000 2.065 612 E HA -0.308 4.041 4.350 -0.001 0.000 0.201 612 E C 2.141 178.742 176.600 0.002 0.000 1.016 612 E CA 1.504 57.902 56.400 -0.002 0.000 0.818 612 E CB -0.465 29.240 29.700 0.009 0.000 0.749 612 E HN 0.682 nan 8.360 nan 0.000 0.453 613 A N 0.723 123.545 122.820 0.003 0.000 1.972 613 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 613 A C 2.479 180.072 177.584 0.015 0.000 1.169 613 A CA 1.203 53.244 52.037 0.007 0.000 0.635 613 A CB -0.544 18.465 19.000 0.017 0.000 0.810 613 A HN 0.132 nan 8.150 nan 0.000 0.446 614 V N -0.242 119.662 119.914 -0.017 0.000 2.307 614 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 614 V C 3.049 179.213 176.094 0.116 0.000 1.045 614 V CA 1.845 64.170 62.300 0.043 0.000 1.024 614 V CB -1.171 30.565 31.823 -0.146 0.000 0.651 614 V HN 0.608 nan 8.190 nan 0.000 0.449 615 A N -0.557 122.289 122.820 0.043 0.000 1.978 615 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 615 A C 2.166 179.778 177.584 0.047 0.000 1.170 615 A CA 1.918 53.982 52.037 0.045 0.000 0.636 615 A CB -0.427 18.584 19.000 0.019 0.000 0.810 615 A HN 0.651 nan 8.150 nan 0.000 0.448 616 E N -0.492 119.739 120.200 0.051 0.000 2.072 616 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 616 E C 2.296 178.948 176.600 0.085 0.000 0.982 616 E CA 0.878 57.321 56.400 0.072 0.000 0.803 616 E CB -0.224 29.529 29.700 0.089 0.000 0.755 616 E HN 0.628 nan 8.360 nan 0.000 0.453 617 A N 1.414 124.266 122.820 0.054 0.000 1.968 617 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 617 A C 2.355 179.832 177.584 -0.179 0.000 1.169 617 A CA 1.242 53.254 52.037 -0.042 0.000 0.638 617 A CB -0.379 18.573 19.000 -0.080 0.000 0.812 617 A HN 0.262 nan 8.150 nan 0.000 0.446 618 A N 0.704 123.490 122.820 -0.057 0.000 1.883 618 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 618 A C 2.104 179.644 177.584 -0.073 0.000 1.186 618 A CA 1.952 53.958 52.037 -0.052 0.000 0.624 618 A CB -0.732 18.325 19.000 0.095 0.000 0.822 618 A HN 0.566 nan 8.150 nan 0.000 0.444 619 N N -0.125 118.555 118.700 -0.033 0.000 2.069 619 N HA -0.176 4.563 4.740 -0.001 0.000 0.191 619 N C 1.847 177.315 175.510 -0.070 0.000 1.031 619 N CA 1.778 54.805 53.050 -0.039 0.000 0.852 619 N CB -0.703 37.771 38.487 -0.021 0.000 1.018 619 N HN 0.480 nan 8.380 nan 0.000 0.423 620 C N 0.666 119.924 119.300 -0.070 0.000 2.429 620 C HA 0.004 4.463 4.460 -0.001 0.000 0.277 620 C C 2.753 177.668 174.990 -0.125 0.000 1.262 620 C CA -0.021 58.939 59.018 -0.098 0.000 1.733 620 C CB -1.210 26.523 27.740 -0.011 0.000 2.010 620 C HN 0.424 nan 8.230 nan 0.000 0.483 621 I N 0.400 120.868 120.570 -0.170 0.000 2.208 621 I HA -0.152 4.018 4.170 -0.001 0.000 0.245 621 I C 2.730 178.767 176.117 -0.133 0.000 1.097 621 I CA 1.779 62.959 61.300 -0.201 0.000 1.363 621 I CB -1.548 36.271 38.000 -0.303 0.000 1.051 621 I HN 0.351 nan 8.210 nan 0.000 0.413 622 S N 0.684 116.321 115.700 -0.105 0.000 2.356 622 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 622 S C 2.156 176.717 174.600 -0.065 0.000 1.032 622 S CA 1.192 59.349 58.200 -0.072 0.000 1.005 622 S CB -0.188 62.980 63.200 -0.052 0.000 0.867 622 S HN 0.359 nan 8.310 nan 0.000 0.449 623 L N 0.785 121.964 121.223 -0.073 0.000 2.017 623 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 623 L C 2.858 179.699 176.870 -0.048 0.000 1.073 623 L CA 1.271 56.070 54.840 -0.068 0.000 0.745 623 L CB -1.109 40.895 42.059 -0.092 0.000 0.894 623 L HN 0.499 nan 8.230 nan 0.000 0.432 624 G N -0.439 108.330 108.800 -0.052 0.000 2.450 624 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.220 624 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.220 624 G C 1.165 176.129 174.900 0.106 0.000 1.130 624 G CA 1.201 46.316 45.100 0.024 0.000 0.760 624 G HN 0.409 nan 8.290 nan 0.000 0.557 625 D N 0.656 121.061 120.400 0.008 0.000 2.084 625 D HA -0.107 4.533 4.640 -0.001 0.000 0.194 625 D C 2.524 178.800 176.300 -0.040 0.000 0.990 625 D CA 0.864 54.851 54.000 -0.022 0.000 0.826 625 D CB -0.281 40.478 40.800 -0.068 0.000 0.971 625 D HN 0.345 nan 8.370 nan 0.000 0.453 626 I N -0.096 120.450 120.570 -0.041 0.000 2.185 626 I HA -0.297 3.873 4.170 -0.001 0.000 0.246 626 I C 2.420 178.503 176.117 -0.057 0.000 1.088 626 I CA 0.727 61.999 61.300 -0.047 0.000 1.347 626 I CB -0.373 37.600 38.000 -0.044 0.000 1.041 626 I HN 0.051 nan 8.210 nan 0.000 0.415 627 V N 0.802 120.690 119.914 -0.043 0.000 2.307 627 V HA -0.294 3.825 4.120 -0.001 0.000 0.245 627 V C 2.563 178.563 176.094 -0.156 0.000 1.045 627 V CA 2.233 64.494 62.300 -0.065 0.000 1.024 627 V CB -0.654 31.170 31.823 0.002 0.000 0.651 627 V HN 0.537 nan 8.190 nan 0.000 0.449 628 E N 0.690 120.751 120.200 -0.232 0.000 2.038 628 E HA -0.342 4.008 4.350 -0.001 0.000 0.195 628 E C 2.328 178.811 176.600 -0.195 0.000 1.000 628 E CA 2.079 58.258 56.400 -0.369 0.000 0.803 628 E CB -0.254 29.251 29.700 -0.325 0.000 0.750 628 E HN 0.564 nan 8.360 nan 0.000 0.448 629 K N 0.810 121.132 120.400 -0.130 0.000 2.089 629 K HA -0.262 4.057 4.320 -0.001 0.000 0.210 629 K C 2.311 178.863 176.600 -0.079 0.000 1.048 629 K CA 2.082 58.315 56.287 -0.090 0.000 0.926 629 K CB -0.133 32.326 32.500 -0.067 0.000 0.714 629 K HN 0.009 nan 8.250 nan 0.000 0.448 630 K N 0.526 120.875 120.400 -0.085 0.000 2.103 630 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 630 K C 2.047 178.600 176.600 -0.079 0.000 1.052 630 K CA 1.190 57.433 56.287 -0.074 0.000 0.945 630 K CB -0.025 32.431 32.500 -0.074 0.000 0.722 630 K HN 0.177 nan 8.250 nan 0.000 0.443 631 I N 0.854 121.360 120.570 -0.105 0.000 2.361 631 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 631 I C 1.624 177.708 176.117 -0.054 0.000 1.133 631 I CA 1.193 62.437 61.300 -0.092 0.000 1.413 631 I CB -0.098 37.821 38.000 -0.134 0.000 1.073 631 I HN 0.120 nan 8.210 nan 0.000 0.424 632 R N 0.142 120.605 120.500 -0.061 0.000 2.388 632 R HA 0.070 4.410 4.340 -0.001 0.000 0.247 632 R C 1.616 177.903 176.300 -0.021 0.000 0.931 632 R CA 0.520 56.601 56.100 -0.032 0.000 1.082 632 R CB 0.090 30.366 30.300 -0.040 0.000 1.135 632 R HN 0.334 nan 8.270 nan 0.000 0.525 633 S N -1.377 114.306 115.700 -0.028 0.000 2.539 633 S HA 0.101 4.571 4.470 -0.001 0.000 0.221 633 S C 0.459 175.051 174.600 -0.014 0.000 0.987 633 S CA -0.416 57.772 58.200 -0.021 0.000 0.929 633 S CB 0.801 63.983 63.200 -0.029 0.000 0.832 633 S HN 0.012 nan 8.310 nan 0.000 0.492 634 S N 1.783 117.477 115.700 -0.010 0.000 2.680 634 S HA 0.204 4.673 4.470 -0.001 0.000 0.262 634 S C 0.447 175.061 174.600 0.024 0.000 1.138 634 S CA -0.348 57.851 58.200 -0.001 0.000 1.072 634 S CB 0.969 64.156 63.200 -0.022 0.000 1.097 634 S HN 0.492 nan 8.310 nan 0.000 0.468 635 E N 2.983 123.210 120.200 0.045 0.000 2.394 635 E HA -0.211 4.139 4.350 -0.001 0.000 0.202 635 E C 0.304 176.992 176.600 0.147 0.000 1.029 635 E CA 1.199 57.650 56.400 0.084 0.000 0.855 635 E CB -0.176 29.566 29.700 0.070 0.000 0.770 635 E HN 0.733 nan 8.360 nan 0.000 0.527 636 Q N 0.280 120.140 119.800 0.100 0.000 2.824 636 Q HA 0.378 4.717 4.340 -0.001 0.000 0.371 636 Q C 0.107 176.055 176.000 -0.086 0.000 1.071 636 Q CA -0.133 55.733 55.803 0.105 0.000 1.064 636 Q CB 0.800 29.582 28.738 0.074 0.000 1.332 636 Q HN 0.276 nan 8.270 nan 0.000 0.445 637 L N -0.048 121.106 121.223 -0.115 0.000 3.520 637 L HA 0.113 4.453 4.340 -0.001 0.000 0.323 637 L C 1.337 178.041 176.870 -0.276 0.000 1.246 637 L CA -0.160 54.532 54.840 -0.248 0.000 1.085 637 L CB 0.265 42.248 42.059 -0.127 0.000 1.477 637 L HN 0.628 nan 8.230 nan 0.000 0.624 638 W N 0.070 121.355 121.300 -0.025 0.000 2.389 638 W HA -0.181 4.479 4.660 -0.000 0.000 0.267 638 W C 1.453 177.969 176.519 -0.005 0.000 1.219 638 W CA 0.960 58.293 57.345 -0.022 0.000 1.189 638 W CB -1.303 28.140 29.460 -0.028 0.000 1.129 638 W HN 0.379 nan 8.180 nan 0.000 0.581 639 S N 0.382 115.637 115.700 -0.742 0.000 2.727 639 S HA 0.030 4.499 4.470 -0.001 0.000 0.226 639 S C 1.316 175.784 174.600 -0.220 0.000 0.963 639 S CA 0.408 58.262 58.200 -0.576 0.000 0.950 639 S CB -0.472 62.184 63.200 -0.906 0.000 0.779 639 S HN 0.145 nan 8.310 nan 0.000 0.532 640 L N 0.214 121.360 121.223 -0.128 0.000 2.731 640 L HA 0.537 4.876 4.340 -0.001 0.000 0.240 640 L C 1.567 178.442 176.870 0.009 0.000 1.120 640 L CA 0.458 55.254 54.840 -0.072 0.000 0.913 640 L CB -0.357 41.641 42.059 -0.102 0.000 1.213 640 L HN 0.274 nan 8.230 nan 0.000 0.515 641 L N 0.244 121.521 121.223 0.090 0.000 2.042 641 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 641 L C -0.392 176.521 176.870 0.072 0.000 1.076 641 L CA 1.471 56.399 54.840 0.148 0.000 0.749 641 L CB -1.638 40.609 42.059 0.313 0.000 0.893 641 L HN 0.226 nan 8.230 nan 0.000 0.432 642 P HA -0.206 nan 4.420 nan 0.000 0.215 642 P C 1.765 179.041 177.300 -0.038 0.000 1.153 642 P CA 1.112 64.296 63.100 0.140 0.000 0.853 642 P CB 0.035 31.827 31.700 0.153 0.000 0.788 643 L N -1.153 120.054 121.223 -0.026 0.000 2.083 643 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 643 L C 2.323 179.143 176.870 -0.083 0.000 1.083 643 L CA 1.931 56.739 54.840 -0.053 0.000 0.752 643 L CB -1.507 40.527 42.059 -0.041 0.000 0.899 643 L HN 0.096 nan 8.230 nan 0.000 0.433 644 H N -0.849 118.097 119.070 -0.207 0.000 2.423 644 H HA -0.085 4.471 4.556 -0.001 0.000 0.297 644 H C 1.965 177.018 175.328 -0.457 0.000 1.075 644 H CA 1.007 56.905 56.048 -0.250 0.000 1.342 644 H CB 0.408 30.065 29.762 -0.174 0.000 1.395 644 H HN 0.513 nan 8.280 nan 0.000 0.530 645 A N 0.470 122.830 122.820 -0.767 0.000 1.877 645 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 645 A C 2.736 180.056 177.584 -0.441 0.000 1.186 645 A CA 1.693 53.067 52.037 -1.105 0.000 0.620 645 A CB -0.902 17.548 19.000 -0.916 0.000 0.822 645 A HN 0.279 nan 8.150 nan 0.000 0.443 646 V N 0.107 119.872 119.914 -0.249 0.000 2.237 646 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 646 V C 2.532 178.575 176.094 -0.084 0.000 1.046 646 V CA 1.990 64.234 62.300 -0.093 0.000 1.007 646 V CB -0.848 30.946 31.823 -0.049 0.000 0.638 646 V HN 0.559 nan 8.190 nan 0.000 0.445 647 L N 0.833 121.964 121.223 -0.154 0.000 2.275 647 L HA -0.091 4.248 4.340 -0.001 0.000 0.215 647 L C 2.378 179.135 176.870 -0.188 0.000 1.119 647 L CA 1.636 56.383 54.840 -0.155 0.000 0.790 647 L CB -0.482 41.494 42.059 -0.139 0.000 0.919 647 L HN 0.572 nan 8.230 nan 0.000 0.443 648 S N -3.361 112.146 115.700 -0.321 0.000 2.502 648 S HA 0.155 4.625 4.470 -0.001 0.000 0.215 648 S C 1.397 175.874 174.600 -0.205 0.000 1.009 648 S CA 0.237 58.233 58.200 -0.340 0.000 0.908 648 S CB 0.650 63.445 63.200 -0.676 0.000 0.801 648 S HN 0.257 nan 8.310 nan 0.000 0.505 649 S N 0.716 116.332 115.700 -0.139 0.000 3.889 649 S HA 0.259 4.729 4.470 -0.001 0.000 0.185 649 S C 1.593 176.206 174.600 0.021 0.000 0.937 649 S CA 0.423 58.602 58.200 -0.033 0.000 0.985 649 S CB -0.662 62.573 63.200 0.058 0.000 1.299 649 S HN 0.202 nan 8.310 nan 0.000 0.673 650 V N 2.087 122.037 119.914 0.060 0.000 2.250 650 V HA -0.283 3.837 4.120 -0.001 0.000 0.253 650 V C 2.011 178.172 176.094 0.112 0.000 1.065 650 V CA 2.564 64.946 62.300 0.137 0.000 1.039 650 V CB -0.820 31.087 31.823 0.138 0.000 0.647 650 V HN 0.541 nan 8.190 nan 0.000 0.446 651 Y N 1.637 121.929 120.300 -0.014 0.000 2.089 651 Y HA -0.145 4.404 4.550 -0.001 0.000 0.282 651 Y C 0.216 176.069 175.900 -0.079 0.000 1.139 651 Y CA 2.310 60.388 58.100 -0.037 0.000 1.123 651 Y CB -1.622 36.801 38.460 -0.062 0.000 0.980 651 Y HN 0.292 nan 8.280 nan 0.000 0.493 652 P HA -0.278 nan 4.420 nan 0.000 0.216 652 P C 1.385 178.587 177.300 -0.163 0.000 1.154 652 P CA 2.660 65.699 63.100 -0.101 0.000 0.865 652 P CB -0.353 31.247 31.700 -0.167 0.000 0.789 653 A N 0.267 123.009 122.820 -0.130 0.000 1.841 653 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 653 A C 2.449 179.766 177.584 -0.445 0.000 1.199 653 A CA 3.010 54.952 52.037 -0.158 0.000 0.621 653 A CB -1.865 17.131 19.000 -0.007 0.000 0.835 653 A HN 0.335 nan 8.150 nan 0.000 0.445 654 S N -0.469 114.832 115.700 -0.665 0.000 2.428 654 S HA -0.242 4.227 4.470 -0.001 0.000 0.240 654 S C 1.670 175.902 174.600 -0.614 0.000 1.036 654 S CA 1.765 59.337 58.200 -1.047 0.000 1.009 654 S CB -0.377 62.515 63.200 -0.513 0.000 0.803 654 S HN 0.460 nan 8.310 nan 0.000 0.486 655 K N 0.906 121.035 120.400 -0.452 0.000 2.366 655 K HA 0.152 4.472 4.320 -0.001 0.000 0.198 655 K C 1.687 178.196 176.600 -0.152 0.000 1.044 655 K CA 1.163 57.279 56.287 -0.286 0.000 0.973 655 K CB 0.189 32.545 32.500 -0.240 0.000 0.767 655 K HN 0.702 nan 8.250 nan 0.000 0.475 656 V N -3.953 115.871 119.914 -0.150 0.000 3.440 656 V HA 0.446 4.566 4.120 -0.001 0.000 0.301 656 V C 0.457 176.506 176.094 -0.074 0.000 1.555 656 V CA -0.379 61.900 62.300 -0.036 0.000 1.095 656 V CB -0.054 31.813 31.823 0.072 0.000 0.936 656 V HN -0.032 nan 8.190 nan 0.000 0.452 657 A N 0.501 123.198 122.820 -0.204 0.000 2.448 657 A HA 0.778 5.098 4.320 -0.001 0.000 0.239 657 A C 1.101 178.650 177.584 -0.059 0.000 1.080 657 A CA 1.166 53.109 52.037 -0.156 0.000 0.779 657 A CB -0.109 18.700 19.000 -0.318 0.000 1.026 657 A HN 1.981 nan 8.150 nan 0.000 0.499 658 G N -0.478 108.318 108.800 -0.007 0.000 2.530 658 G HA2 0.263 4.223 3.960 -0.001 0.000 0.081 658 G HA3 0.263 4.223 3.960 -0.001 0.000 0.081 658 G C -0.723 174.211 174.900 0.056 0.000 1.062 658 G CA 0.046 45.162 45.100 0.028 0.000 1.108 658 G HN 1.243 nan 8.290 nan 0.000 0.466 659 H N 0.522 119.561 119.070 -0.052 0.000 2.502 659 H HA 0.734 5.289 4.556 -0.001 0.000 0.327 659 H C 0.334 175.630 175.328 -0.054 0.000 1.099 659 H CA -0.429 55.590 56.048 -0.048 0.000 1.323 659 H CB 1.266 31.004 29.762 -0.040 0.000 1.450 659 H HN 0.461 nan 8.280 nan 0.000 0.502 660 M N 5.506 124.842 119.600 -0.440 0.000 2.341 660 M HA 0.260 4.740 4.480 -0.001 0.000 0.336 660 M C 0.610 176.704 176.300 -0.342 0.000 1.489 660 M CA 0.081 55.193 55.300 -0.314 0.000 1.278 660 M CB -0.401 32.058 32.600 -0.234 0.000 1.657 660 M HN 0.787 nan 8.290 nan 0.000 0.455 661 A N 4.763 127.478 122.820 -0.175 0.000 1.824 661 A HA 0.199 4.518 4.320 -0.001 0.000 0.215 661 A C 1.479 179.022 177.584 -0.068 0.000 1.209 661 A CA 1.624 53.602 52.037 -0.097 0.000 0.614 661 A CB -1.511 17.461 19.000 -0.047 0.000 0.852 661 A HN 0.802 nan 8.150 nan 0.000 0.447 662 G N -1.006 107.771 108.800 -0.038 0.000 3.107 662 G HA2 0.453 4.413 3.960 -0.001 0.000 0.155 662 G HA3 0.453 4.413 3.960 -0.001 0.000 0.155 662 G C 0.257 175.157 174.900 -0.001 0.000 1.875 662 G CA -0.268 44.827 45.100 -0.010 0.000 1.004 662 G HN 0.540 nan 8.290 nan 0.000 0.480 663 R N -1.245 119.274 120.500 0.032 0.000 2.707 663 R HA 0.276 4.616 4.340 -0.001 0.000 0.272 663 R C -1.046 175.319 176.300 0.108 0.000 1.011 663 R CA -0.973 55.170 56.100 0.071 0.000 0.893 663 R CB 1.833 32.184 30.300 0.085 0.000 1.233 663 R HN 0.214 nan 8.270 nan 0.000 0.464 664 I N 2.675 123.345 120.570 0.167 0.000 2.664 664 I HA -0.016 4.154 4.170 -0.001 0.000 0.284 664 I C 0.222 176.492 176.117 0.255 0.000 1.154 664 I CA 0.701 62.111 61.300 0.183 0.000 1.402 664 I CB -0.745 37.426 38.000 0.286 0.000 1.395 664 I HN 0.475 nan 8.210 nan 0.000 0.545 665 N N 5.271 124.037 118.700 0.110 0.000 2.417 665 N HA 0.339 5.078 4.740 -0.001 0.000 0.300 665 N C -0.207 175.314 175.510 0.019 0.000 1.102 665 N CA -0.717 52.429 53.050 0.160 0.000 0.886 665 N CB 1.667 40.227 38.487 0.123 0.000 1.203 665 N HN 0.335 nan 8.380 nan 0.000 0.496 666 F N 0.862 120.815 119.950 0.006 0.000 2.532 666 F HA 0.052 4.578 4.527 -0.000 0.000 0.323 666 F C 0.700 176.501 175.800 0.002 0.000 1.234 666 F CA 0.122 58.090 58.000 -0.053 0.000 1.323 666 F CB 0.447 39.537 39.000 0.150 0.000 1.183 666 F HN 0.288 nan 8.300 nan 0.000 0.589 667 T N 3.599 117.673 114.554 -0.800 0.000 2.901 667 T HA 0.378 4.728 4.350 -0.001 0.000 0.301 667 T C 0.916 175.595 174.700 -0.036 0.000 1.012 667 T CA 0.186 62.054 62.100 -0.386 0.000 1.135 667 T CB 1.125 69.708 68.868 -0.475 0.000 0.936 667 T HN 0.703 nan 8.240 nan 0.000 0.539 668 A N 2.423 125.280 122.820 0.062 0.000 2.021 668 A HA 0.063 4.383 4.320 -0.001 0.000 0.216 668 A C 1.901 179.537 177.584 0.086 0.000 1.163 668 A CA 0.197 52.297 52.037 0.104 0.000 0.676 668 A CB -0.777 18.273 19.000 0.083 0.000 0.818 668 A HN 0.996 nan 8.150 nan 0.000 0.453 669 W N 1.083 122.356 121.300 -0.045 0.000 2.321 669 W HA -0.248 4.412 4.660 -0.001 0.000 0.306 669 W C 1.752 178.250 176.519 -0.035 0.000 1.217 669 W CA 2.216 59.532 57.345 -0.049 0.000 1.257 669 W CB -0.255 29.155 29.460 -0.083 0.000 1.145 669 W HN 0.276 nan 8.180 nan 0.000 0.509 670 L N -0.398 120.883 121.223 0.097 0.000 1.932 670 L HA -0.193 4.147 4.340 -0.001 0.000 0.217 670 L C 2.684 179.479 176.870 -0.125 0.000 1.077 670 L CA 1.813 56.657 54.840 0.007 0.000 0.765 670 L CB -1.771 40.384 42.059 0.161 0.000 0.888 670 L HN 0.175 nan 8.230 nan 0.000 0.433 671 G N -1.137 107.664 108.800 0.002 0.000 2.462 671 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.220 671 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.220 671 G C 1.501 176.327 174.900 -0.123 0.000 1.121 671 G CA 0.839 45.924 45.100 -0.026 0.000 0.758 671 G HN 0.333 nan 8.290 nan 0.000 0.559 672 Q N 0.544 120.229 119.800 -0.192 0.000 2.297 672 Q HA -0.010 4.330 4.340 -0.001 0.000 0.204 672 Q C 2.136 177.897 176.000 -0.397 0.000 0.962 672 Q CA 1.392 57.042 55.803 -0.256 0.000 0.879 672 Q CB -0.363 28.230 28.738 -0.241 0.000 0.947 672 Q HN 0.532 nan 8.270 nan 0.000 0.462 673 N N -1.332 117.010 118.700 -0.596 0.000 2.446 673 N HA 0.007 4.746 4.740 -0.001 0.000 0.179 673 N C 1.107 176.423 175.510 -0.323 0.000 1.054 673 N CA 1.010 53.653 53.050 -0.678 0.000 0.905 673 N CB 0.051 37.833 38.487 -1.174 0.000 0.973 673 N HN 0.093 nan 8.380 nan 0.000 0.448 674 S N 0.250 115.821 115.700 -0.214 0.000 2.348 674 S HA 0.025 4.494 4.470 -0.001 0.000 0.219 674 S C 1.587 176.154 174.600 -0.054 0.000 1.033 674 S CA 0.626 58.772 58.200 -0.090 0.000 0.974 674 S CB -0.061 63.115 63.200 -0.040 0.000 0.868 674 S HN 0.346 nan 8.310 nan 0.000 0.459 675 K N 1.697 122.033 120.400 -0.108 0.000 2.000 675 K HA -0.162 4.157 4.320 -0.001 0.000 0.218 675 K C 2.614 179.119 176.600 -0.159 0.000 1.053 675 K CA 1.909 58.089 56.287 -0.179 0.000 0.946 675 K CB -0.595 31.743 32.500 -0.270 0.000 0.723 675 K HN 0.481 nan 8.250 nan 0.000 0.446 676 S N 1.124 116.750 115.700 -0.124 0.000 2.365 676 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 676 S C 2.292 177.025 174.600 0.222 0.000 1.039 676 S CA 1.245 59.466 58.200 0.035 0.000 1.033 676 S CB -0.542 62.657 63.200 -0.003 0.000 0.887 676 S HN 0.380 nan 8.310 nan 0.000 0.447 677 A N 2.648 125.515 122.820 0.079 0.000 1.832 677 A HA -0.006 4.313 4.320 -0.001 0.000 0.214 677 A C 2.213 179.909 177.584 0.186 0.000 1.200 677 A CA 1.524 53.617 52.037 0.093 0.000 0.610 677 A CB -0.769 18.225 19.000 -0.011 0.000 0.842 677 A HN 0.564 nan 8.150 nan 0.000 0.444 678 K N -1.651 118.850 120.400 0.168 0.000 2.366 678 K HA -0.188 4.132 4.320 -0.001 0.000 0.202 678 K C 1.368 178.139 176.600 0.285 0.000 1.045 678 K CA 1.621 58.027 56.287 0.200 0.000 0.934 678 K CB -0.283 32.346 32.500 0.215 0.000 0.746 678 K HN 0.640 nan 8.250 nan 0.000 0.470 679 Y N -1.818 118.522 120.300 0.067 0.000 2.509 679 Y HA 0.035 4.584 4.550 -0.001 0.000 0.270 679 Y C 1.536 177.450 175.900 0.023 0.000 1.103 679 Y CA -0.123 57.995 58.100 0.031 0.000 1.278 679 Y CB -0.038 38.423 38.460 0.003 0.000 1.087 679 Y HN -0.001 nan 8.280 nan 0.000 0.542 680 Y N 0.198 120.576 120.300 0.131 0.000 2.293 680 Y HA -0.159 4.391 4.550 -0.001 0.000 0.291 680 Y C 2.285 178.210 175.900 0.041 0.000 1.137 680 Y CA 1.281 59.425 58.100 0.073 0.000 1.202 680 Y CB -0.105 38.387 38.460 0.054 0.000 0.990 680 Y HN -0.045 nan 8.280 nan 0.000 0.537 681 R N -0.447 120.152 120.500 0.166 0.000 2.075 681 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 681 R C 2.103 178.402 176.300 -0.001 0.000 1.126 681 R CA 1.421 57.556 56.100 0.058 0.000 0.963 681 R CB -0.566 29.744 30.300 0.016 0.000 0.858 681 R HN 0.328 nan 8.270 nan 0.000 0.435 682 L N 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57.539 56.400 -0.016 0.000 0.810 685 E CB -0.257 29.358 29.700 -0.142 0.000 0.742 685 E HN 0.347 nan 8.360 nan 0.000 0.466 686 I N 1.597 122.169 120.570 0.002 0.000 2.394 686 I HA -0.226 3.944 4.170 -0.001 0.000 0.251 686 I C 2.532 178.747 176.117 0.164 0.000 1.136 686 I CA 1.565 62.874 61.300 0.014 0.000 1.425 686 I CB -1.657 36.348 38.000 0.009 0.000 1.079 686 I HN 0.375 nan 8.210 nan 0.000 0.425 687 H N 0.456 119.598 119.070 0.119 0.000 2.333 687 H HA -0.160 4.395 4.556 -0.001 0.000 0.302 687 H C 0.925 176.303 175.328 0.084 0.000 1.075 687 H CA 1.124 57.220 56.048 0.080 0.000 1.348 687 H CB 0.020 29.816 29.762 0.056 0.000 1.393 687 H HN 0.191 nan 8.280 nan 0.000 0.509 688 Y N 0.458 120.758 120.300 -0.000 0.000 2.687 688 Y HA 0.013 4.563 4.550 -0.000 0.000 0.367 688 Y C 0.454 176.496 175.900 0.237 0.000 1.119 688 Y CA 0.447 58.539 58.100 -0.014 0.000 1.459 688 Y CB -0.293 38.194 38.460 0.045 0.000 1.399 688 Y HN 0.402 nan 8.280 nan 0.000 0.481 689 H N -3.903 115.177 119.070 0.018 0.000 3.943 689 H HA 0.140 4.695 4.556 -0.001 0.000 0.265 689 H C 1.300 176.628 175.328 -0.001 0.000 1.133 689 H CA 0.374 56.435 56.048 0.022 0.000 1.188 689 H CB 0.639 30.430 29.762 0.047 0.000 1.486 689 H HN 0.110 nan 8.280 nan 0.000 0.795 690 T N -0.706 113.909 114.554 0.102 0.000 3.004 690 T HA 0.054 4.404 4.350 -0.001 0.000 0.266 690 T C 1.771 176.479 174.700 0.013 0.000 0.986 690 T CA -0.005 62.135 62.100 0.066 0.000 0.902 690 T CB 0.694 69.625 68.868 0.105 0.000 1.118 690 T HN -0.040 nan 8.240 nan 0.000 0.522 691 R N 2.008 122.445 120.500 -0.105 0.000 2.211 691 R HA 0.053 4.393 4.340 -0.001 0.000 0.240 691 R C 1.667 177.916 176.300 -0.084 0.000 1.144 691 R CA 1.214 57.204 56.100 -0.182 0.000 0.992 691 R CB -1.252 28.769 30.300 -0.465 0.000 0.869 691 R HN 0.425 nan 8.270 nan 0.000 0.462 692 L N -1.072 120.114 121.223 -0.061 0.000 2.044 692 L HA 0.102 4.441 4.340 -0.001 0.000 0.205 692 L C 1.754 178.614 176.870 -0.017 0.000 1.075 692 L CA 0.920 55.736 54.840 -0.040 0.000 0.747 692 L CB -1.060 40.977 42.059 -0.038 0.000 0.903 692 L HN 0.287 nan 8.230 nan 0.000 0.435 747 ? N 0.000 9999.020 9999.000 0.029 0.000 0.000 747 ? HA 0.000 9999.000 9999.000 -0.001 0.000 0.000 747 ? CA 0.000 9999.030 9999.000 0.046 0.000 0.000 747 ? CB 0.000 9999.020 9999.000 0.034 0.000 0.000 747 ? HN 0.000 nan 9999.000 nan 0.000 0.000