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 9gaa_1_C DATA FIRST_RESID 302 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLXXXXX XXXXXXXXXD DATA SEQUENCE AIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FAL 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.743 174.700 0.071 0.000 1.109 302 T CA 0.000 62.132 62.100 0.053 0.000 1.349 302 T CB 0.000 68.894 68.868 0.044 0.000 0.612 303 N N 3.608 122.363 118.700 0.092 0.000 2.602 303 N HA 0.311 5.053 4.740 0.003 0.000 0.238 303 N C -0.568 175.015 175.510 0.122 0.000 1.084 303 N CA -0.453 52.667 53.050 0.116 0.000 0.952 303 N CB 0.127 38.703 38.487 0.148 0.000 1.244 303 N HN 0.718 nan 8.380 nan 0.000 0.512 304 K N 2.336 122.802 120.400 0.111 0.000 2.469 304 K HA 0.645 4.966 4.320 0.003 0.000 0.254 304 K C -3.112 173.552 176.600 0.106 0.000 0.939 304 K CA -1.652 54.697 56.287 0.104 0.000 0.812 304 K CB 2.388 34.924 32.500 0.059 0.000 1.301 304 K HN 0.081 nan 8.250 nan 0.000 0.433 305 P HA 0.307 nan 4.420 nan 0.000 0.276 305 P C -0.791 176.708 177.300 0.332 0.000 1.244 305 P CA -0.484 62.686 63.100 0.116 0.000 0.801 305 P CB 1.005 32.657 31.700 -0.079 0.000 1.006 306 I N 0.507 121.235 120.570 0.263 0.000 2.752 306 I HA 0.400 4.572 4.170 0.003 0.000 0.295 306 I C -1.541 174.679 176.117 0.172 0.000 1.219 306 I CA -1.073 60.367 61.300 0.232 0.000 1.030 306 I CB 2.259 40.339 38.000 0.132 0.000 1.259 306 I HN 0.049 nan 8.210 nan 0.000 0.423 307 V N 6.557 126.559 119.914 0.146 0.000 2.656 307 V HA 0.613 4.734 4.120 0.003 0.000 0.307 307 V C -0.515 175.605 176.094 0.045 0.000 1.051 307 V CA -0.690 61.677 62.300 0.111 0.000 0.893 307 V CB 1.554 33.466 31.823 0.148 0.000 0.999 307 V HN 0.531 nan 8.190 nan 0.000 0.426 308 L N 3.128 124.378 121.223 0.044 0.000 2.370 308 L HA 0.947 5.288 4.340 0.003 0.000 0.266 308 L C -0.124 176.809 176.870 0.104 0.000 1.002 308 L CA -0.442 54.438 54.840 0.068 0.000 0.818 308 L CB 2.286 44.371 42.059 0.044 0.000 1.325 308 L HN 0.915 nan 8.230 nan 0.000 0.418 309 S N -1.001 114.790 115.700 0.152 0.000 2.579 309 S HA 0.616 5.087 4.470 0.003 0.000 0.272 309 S C -0.463 174.267 174.600 0.217 0.000 1.141 309 S CA -0.743 57.553 58.200 0.160 0.000 0.843 309 S CB 1.872 65.147 63.200 0.126 0.000 1.122 309 S HN 0.688 nan 8.310 nan 0.000 0.468 310 T N -0.711 114.001 114.554 0.262 0.000 2.897 310 T HA 0.536 4.888 4.350 0.003 0.000 0.294 310 T C -0.258 174.640 174.700 0.329 0.000 1.004 310 T CA -0.241 61.998 62.100 0.233 0.000 1.106 310 T CB -0.757 68.302 68.868 0.320 0.000 0.949 310 T HN 1.002 nan 8.240 nan 0.000 0.520 311 W N 0.759 121.999 121.300 -0.099 0.000 3.078 311 W HA -0.257 4.404 4.660 0.001 0.000 0.258 311 W C 1.429 177.829 176.519 -0.198 0.000 0.587 311 W CA 0.182 57.361 57.345 -0.277 0.000 0.459 311 W CB -0.909 28.259 29.460 -0.487 0.000 2.859 311 W HN 0.806 nan 8.180 nan 0.000 0.416 312 N N 0.170 118.887 118.700 0.030 0.000 2.149 312 N HA -0.186 4.556 4.740 0.003 0.000 0.188 312 N C 1.459 176.965 175.510 -0.006 0.000 1.019 312 N CA 1.879 54.913 53.050 -0.026 0.000 0.857 312 N CB -0.370 38.097 38.487 -0.033 0.000 0.997 312 N HN 0.383 nan 8.380 nan 0.000 0.426 313 F N 0.717 120.625 119.950 -0.069 0.000 2.494 313 F HA 0.179 4.708 4.527 0.004 0.000 0.298 313 F C 2.034 177.651 175.800 -0.304 0.000 1.106 313 F CA 0.101 57.977 58.000 -0.206 0.000 1.452 313 F CB -1.681 37.328 39.000 0.014 0.000 1.085 313 F HN -0.211 nan 8.300 nan 0.000 0.569 314 G N 1.356 110.324 108.800 0.281 0.000 2.470 314 G HA2 -0.145 3.817 3.960 0.003 0.000 0.220 314 G HA3 -0.145 3.817 3.960 0.003 0.000 0.220 314 G C 1.800 176.652 174.900 -0.081 0.000 1.121 314 G CA 0.721 45.884 45.100 0.106 0.000 0.766 314 G HN 0.471 nan 8.290 nan 0.000 0.553 315 L N 0.068 121.150 121.223 -0.235 0.000 2.027 315 L HA -0.071 4.270 4.340 0.003 0.000 0.206 315 L C 2.884 179.692 176.870 -0.103 0.000 1.074 315 L CA 1.065 55.798 54.840 -0.178 0.000 0.745 315 L CB -0.428 41.549 42.059 -0.136 0.000 0.898 315 L HN 0.266 nan 8.230 nan 0.000 0.433 316 H N -0.389 118.723 119.070 0.070 0.000 2.326 316 H HA -0.026 4.531 4.556 0.002 0.000 0.301 316 H C 2.302 177.670 175.328 0.067 0.000 1.081 316 H CA 1.154 57.240 56.048 0.064 0.000 1.334 316 H CB -0.801 28.999 29.762 0.064 0.000 1.385 316 H HN 0.323 nan 8.280 nan 0.000 0.504 317 A N 1.793 124.633 122.820 0.034 0.000 1.908 317 A HA -0.245 4.077 4.320 0.003 0.000 0.218 317 A C 2.267 179.894 177.584 0.072 0.000 1.181 317 A CA 1.917 53.973 52.037 0.032 0.000 0.627 317 A CB -0.521 18.458 19.000 -0.035 0.000 0.818 317 A HN 0.343 nan 8.150 nan 0.000 0.445 318 N N -0.037 118.709 118.700 0.077 0.000 2.166 318 N HA -0.112 4.629 4.740 0.003 0.000 0.186 318 N C 1.573 177.217 175.510 0.223 0.000 1.019 318 N CA 1.437 54.570 53.050 0.138 0.000 0.856 318 N CB -0.531 38.028 38.487 0.120 0.000 0.993 318 N HN 0.265 nan 8.380 nan 0.000 0.426 319 V N 1.515 121.555 119.914 0.211 0.000 2.343 319 V HA -0.173 3.948 4.120 0.003 0.000 0.247 319 V C 2.109 178.324 176.094 0.202 0.000 1.051 319 V CA 1.470 63.915 62.300 0.240 0.000 1.036 319 V CB -0.370 31.563 31.823 0.184 0.000 0.654 319 V HN 0.260 nan 8.190 nan 0.000 0.451 320 E N 0.540 120.827 120.200 0.145 0.000 2.077 320 E HA -0.181 4.170 4.350 0.003 0.000 0.193 320 E C 2.371 179.030 176.600 0.098 0.000 0.989 320 E CA 1.576 58.039 56.400 0.106 0.000 0.800 320 E CB -0.692 29.055 29.700 0.078 0.000 0.746 320 E HN 0.572 nan 8.360 nan 0.000 0.452 321 A N 1.260 124.148 122.820 0.113 0.000 1.902 321 A HA -0.173 4.149 4.320 0.003 0.000 0.217 321 A C 2.067 179.718 177.584 0.110 0.000 1.181 321 A CA 1.150 53.246 52.037 0.098 0.000 0.623 321 A CB -1.137 17.932 19.000 0.116 0.000 0.818 321 A HN 0.481 nan 8.150 nan 0.000 0.443 322 W N 0.909 122.147 121.300 -0.105 0.000 2.374 322 W HA -0.154 4.509 4.660 0.004 0.000 0.288 322 W C 1.745 178.187 176.519 -0.129 0.000 1.218 322 W CA 1.633 58.842 57.345 -0.225 0.000 1.245 322 W CB -0.054 29.124 29.460 -0.470 0.000 1.126 322 W HN 0.358 nan 8.180 nan 0.000 0.545 323 K N -0.269 120.152 120.400 0.035 0.000 2.152 323 K HA -0.199 4.123 4.320 0.003 0.000 0.206 323 K C 1.691 178.215 176.600 -0.127 0.000 1.048 323 K CA 1.631 57.893 56.287 -0.042 0.000 0.933 323 K CB -0.380 32.132 32.500 0.020 0.000 0.721 323 K HN 0.065 nan 8.250 nan 0.000 0.447 324 V N 1.292 121.134 119.914 -0.121 0.000 2.331 324 V HA -0.159 3.962 4.120 0.003 0.000 0.242 324 V C 2.127 178.084 176.094 -0.229 0.000 1.034 324 V CA 1.262 63.483 62.300 -0.132 0.000 1.027 324 V CB -0.315 31.464 31.823 -0.074 0.000 0.667 324 V HN 0.232 nan 8.190 nan 0.000 0.457 325 L N 1.070 122.111 121.223 -0.304 0.000 2.083 325 L HA -0.160 4.181 4.340 0.003 0.000 0.209 325 L C 2.635 179.099 176.870 -0.677 0.000 1.083 325 L CA 1.895 56.476 54.840 -0.432 0.000 0.752 325 L CB -0.816 40.981 42.059 -0.437 0.000 0.899 325 L HN 0.534 nan 8.230 nan 0.000 0.433 326 S N -1.055 114.064 115.700 -0.968 0.000 2.447 326 S HA -0.072 4.399 4.470 0.003 0.000 0.233 326 S C 1.591 175.937 174.600 -0.424 0.000 1.006 326 S CA 0.563 58.232 58.200 -0.885 0.000 0.957 326 S CB -0.162 62.543 63.200 -0.826 0.000 0.773 326 S HN 0.269 nan 8.310 nan 0.000 0.507 327 K N 1.115 121.330 120.400 -0.309 0.000 2.417 327 K HA 0.316 4.637 4.320 0.003 0.000 0.196 327 K C 1.264 177.771 176.600 -0.155 0.000 1.023 327 K CA 0.399 56.574 56.287 -0.185 0.000 1.122 327 K CB -0.517 31.902 32.500 -0.135 0.000 0.850 327 K HN 0.544 nan 8.250 nan 0.000 0.521 328 G N 0.879 109.570 108.800 -0.182 0.000 2.143 328 G HA2 -0.249 3.713 3.960 0.003 0.000 0.248 328 G HA3 -0.249 3.713 3.960 0.003 0.000 0.248 328 G C 0.549 175.385 174.900 -0.107 0.000 0.991 328 G CA 0.168 45.190 45.100 -0.130 0.000 0.689 328 G HN 0.546 nan 8.290 nan 0.000 0.522 329 G N -0.647 108.080 108.800 -0.121 0.000 2.621 329 G HA2 0.545 4.506 3.960 0.003 0.000 0.271 329 G HA3 0.545 4.506 3.960 0.003 0.000 0.271 329 G C 0.185 175.039 174.900 -0.076 0.000 1.236 329 G CA -0.450 44.597 45.100 -0.088 0.000 0.958 329 G HN 0.462 nan 8.290 nan 0.000 0.512 330 K N -0.158 120.210 120.400 -0.054 0.000 2.218 330 K HA 0.403 4.725 4.320 0.003 0.000 0.276 330 K C 1.331 177.908 176.600 -0.037 0.000 1.022 330 K CA 0.108 56.370 56.287 -0.041 0.000 0.946 330 K CB 1.564 34.047 32.500 -0.028 0.000 1.000 330 K HN 0.397 nan 8.250 nan 0.000 0.468 331 A N 2.965 125.767 122.820 -0.031 0.000 1.948 331 A HA -0.195 4.126 4.320 0.003 0.000 0.220 331 A C 1.922 179.498 177.584 -0.014 0.000 1.177 331 A CA 1.489 53.514 52.037 -0.021 0.000 0.636 331 A CB -0.471 18.519 19.000 -0.018 0.000 0.815 331 A HN 0.714 nan 8.150 nan 0.000 0.449 332 L N 0.145 121.359 121.223 -0.015 0.000 2.042 332 L HA -0.197 4.145 4.340 0.003 0.000 0.210 332 L C 1.681 178.551 176.870 -0.001 0.000 1.076 332 L CA 2.542 57.377 54.840 -0.008 0.000 0.749 332 L CB -0.592 41.463 42.059 -0.006 0.000 0.893 332 L HN 0.387 nan 8.230 nan 0.000 0.432 333 D N -0.566 119.830 120.400 -0.006 0.000 2.149 333 D HA -0.081 4.560 4.640 0.003 0.000 0.201 333 D C 2.163 178.462 176.300 -0.002 0.000 0.972 333 D CA 1.318 55.316 54.000 -0.003 0.000 0.835 333 D CB -0.071 40.722 40.800 -0.013 0.000 0.966 333 D HN 0.480 nan 8.370 nan 0.000 0.476 334 A N 1.166 123.981 122.820 -0.009 0.000 1.902 334 A HA -0.147 4.175 4.320 0.003 0.000 0.217 334 A C 2.499 180.094 177.584 0.020 0.000 1.181 334 A CA 2.028 54.065 52.037 0.001 0.000 0.623 334 A CB -0.781 18.214 19.000 -0.009 0.000 0.818 334 A HN 0.237 nan 8.150 nan 0.000 0.443 335 V N -1.946 117.979 119.914 0.018 0.000 2.548 335 V HA -0.151 3.970 4.120 0.003 0.000 0.249 335 V C 2.122 178.229 176.094 0.021 0.000 1.055 335 V CA 2.181 64.495 62.300 0.024 0.000 1.065 335 V CB -0.816 31.019 31.823 0.020 0.000 0.681 335 V HN 0.677 nan 8.190 nan 0.000 0.462 336 E N 0.462 120.674 120.200 0.020 0.000 2.072 336 E HA -0.234 4.118 4.350 0.003 0.000 0.190 336 E C 2.287 178.903 176.600 0.026 0.000 0.982 336 E CA 1.006 57.421 56.400 0.026 0.000 0.803 336 E CB -0.164 29.556 29.700 0.033 0.000 0.755 336 E HN 0.473 nan 8.360 nan 0.000 0.453 337 K N 0.424 120.838 120.400 0.023 0.000 2.032 337 K HA -0.121 4.201 4.320 0.003 0.000 0.209 337 K C 2.062 178.677 176.600 0.026 0.000 1.048 337 K CA 1.562 57.864 56.287 0.024 0.000 0.927 337 K CB -0.749 31.763 32.500 0.019 0.000 0.712 337 K HN 0.280 nan 8.250 nan 0.000 0.441 338 G N 0.599 109.416 108.800 0.028 0.000 2.404 338 G HA2 -0.186 3.776 3.960 0.003 0.000 0.215 338 G HA3 -0.186 3.776 3.960 0.003 0.000 0.215 338 G C 1.529 176.428 174.900 -0.001 0.000 1.174 338 G CA 1.251 46.368 45.100 0.028 0.000 0.780 338 G HN 0.292 nan 8.290 nan 0.000 0.537 339 V N -1.712 118.196 119.914 -0.010 0.000 2.871 339 V HA 0.169 4.291 4.120 0.003 0.000 0.256 339 V C 2.421 178.491 176.094 -0.039 0.000 1.082 339 V CA 1.324 63.596 62.300 -0.046 0.000 1.105 339 V CB -0.471 31.334 31.823 -0.031 0.000 0.713 339 V HN 0.252 nan 8.190 nan 0.000 0.473 340 R N -0.244 120.253 120.500 -0.004 0.000 2.120 340 R HA -0.043 4.299 4.340 0.003 0.000 0.234 340 R C 2.249 178.556 176.300 0.012 0.000 1.123 340 R CA 1.724 57.831 56.100 0.013 0.000 0.975 340 R CB -0.498 29.819 30.300 0.029 0.000 0.866 340 R HN 0.561 nan 8.270 nan 0.000 0.446 341 L N 0.510 121.738 121.223 0.008 0.000 2.042 341 L HA -0.187 4.155 4.340 0.003 0.000 0.210 341 L C 1.972 178.846 176.870 0.006 0.000 1.076 341 L CA 1.655 56.507 54.840 0.021 0.000 0.749 341 L CB -0.174 41.906 42.059 0.035 0.000 0.893 341 L HN -0.089 nan 8.230 nan 0.000 0.432 342 V N -0.643 119.238 119.914 -0.056 0.000 2.488 342 V HA -0.183 3.939 4.120 0.003 0.000 0.246 342 V C 2.395 178.460 176.094 -0.049 0.000 1.046 342 V CA 1.641 63.874 62.300 -0.111 0.000 1.053 342 V CB -0.623 30.977 31.823 -0.371 0.000 0.679 342 V HN 0.466 nan 8.190 nan 0.000 0.458 343 E N 0.230 120.414 120.200 -0.027 0.000 2.118 343 E HA -0.258 4.093 4.350 0.003 0.000 0.195 343 E C 1.809 178.464 176.600 0.090 0.000 0.992 343 E CA 1.541 57.957 56.400 0.026 0.000 0.804 343 E CB -0.167 29.548 29.700 0.025 0.000 0.741 343 E HN 0.573 nan 8.360 nan 0.000 0.458 344 D N 0.727 121.178 120.400 0.085 0.000 2.269 344 D HA -0.085 4.557 4.640 0.003 0.000 0.208 344 D C 0.275 176.696 176.300 0.201 0.000 0.963 344 D CA 0.689 54.767 54.000 0.131 0.000 0.864 344 D CB -0.197 40.652 40.800 0.082 0.000 0.936 344 D HN 0.035 nan 8.370 nan 0.000 0.505 345 D N 0.776 121.251 120.400 0.124 0.000 2.352 345 D HA 0.034 4.675 4.640 0.003 0.000 0.245 345 D C -1.483 174.828 176.300 0.019 0.000 1.224 345 D CA -2.003 52.050 54.000 0.089 0.000 0.879 345 D CB 1.515 42.352 40.800 0.062 0.000 1.057 345 D HN -0.013 nan 8.370 nan 0.000 0.491 346 P HA -0.135 nan 4.420 nan 0.000 0.222 346 P C 0.936 178.111 177.300 -0.210 0.000 1.147 346 P CA 1.001 63.853 63.100 -0.414 0.000 0.790 346 P CB -0.024 31.277 31.700 -0.664 0.000 0.780 347 T N -4.561 109.940 114.554 -0.088 0.000 3.088 347 T HA 0.053 4.404 4.350 0.003 0.000 0.259 347 T C 0.847 175.537 174.700 -0.018 0.000 1.122 347 T CA 0.259 62.329 62.100 -0.051 0.000 1.095 347 T CB -0.270 68.587 68.868 -0.019 0.000 0.930 347 T HN -0.085 nan 8.240 nan 0.000 0.508 348 E N 1.598 121.801 120.200 0.005 0.000 2.115 348 E HA 0.299 4.651 4.350 0.003 0.000 0.282 348 E C 0.458 177.065 176.600 0.011 0.000 0.987 348 E CA -0.445 55.992 56.400 0.062 0.000 0.797 348 E CB 0.978 30.763 29.700 0.141 0.000 1.086 348 E HN 0.187 nan 8.360 nan 0.000 0.397 349 R N 1.165 121.662 120.500 -0.005 0.000 2.300 349 R HA 0.058 4.399 4.340 0.003 0.000 0.199 349 R C 1.278 177.547 176.300 -0.051 0.000 0.920 349 R CA 0.246 56.318 56.100 -0.047 0.000 1.046 349 R CB 0.129 30.391 30.300 -0.063 0.000 0.984 349 R HN 0.289 nan 8.270 nan 0.000 0.493 350 S N -1.133 114.566 115.700 -0.001 0.000 2.540 350 S HA 0.228 4.700 4.470 0.003 0.000 0.218 350 S C 0.662 175.278 174.600 0.025 0.000 0.977 350 S CA -0.400 57.797 58.200 -0.004 0.000 0.918 350 S CB 0.576 63.786 63.200 0.017 0.000 0.806 350 S HN -0.113 nan 8.310 nan 0.000 0.496 351 V N 0.761 120.693 119.914 0.030 0.000 2.971 351 V HA 0.724 4.845 4.120 0.003 0.000 0.309 351 V C 1.022 177.124 176.094 0.012 0.000 1.130 351 V CA -0.315 61.992 62.300 0.012 0.000 0.964 351 V CB 0.963 32.770 31.823 -0.026 0.000 1.029 351 V HN 0.518 nan 8.190 nan 0.000 0.427 352 G N 2.249 111.061 108.800 0.019 0.000 2.632 352 G HA2 -0.337 3.625 3.960 0.003 0.000 0.322 352 G HA3 -0.337 3.625 3.960 0.003 0.000 0.322 352 G C -0.079 174.885 174.900 0.107 0.000 1.326 352 G CA 0.954 46.089 45.100 0.059 0.000 0.986 352 G HN 1.413 nan 8.290 nan 0.000 0.541 353 Y N 2.865 123.161 120.300 -0.007 0.000 2.802 353 Y HA 0.315 4.867 4.550 0.003 0.000 0.333 353 Y C 1.671 177.571 175.900 0.001 0.000 1.244 353 Y CA 1.031 59.132 58.100 0.002 0.000 1.558 353 Y CB 0.032 38.498 38.460 0.011 0.000 1.233 353 Y HN 2.133 nan 8.280 nan 0.000 0.547 354 G N 3.322 112.032 108.800 -0.150 0.000 2.195 354 G HA2 -0.229 3.733 3.960 0.003 0.000 0.246 354 G HA3 -0.229 3.733 3.960 0.003 0.000 0.246 354 G C 0.636 175.473 174.900 -0.104 0.000 0.984 354 G CA -0.003 44.954 45.100 -0.239 0.000 0.633 354 G HN 1.298 nan 8.290 nan 0.000 0.525 355 G N 0.347 109.113 108.800 -0.055 0.000 2.353 355 G HA2 0.424 4.386 3.960 0.003 0.000 0.239 355 G HA3 0.424 4.386 3.960 0.003 0.000 0.239 355 G C 0.447 175.286 174.900 -0.101 0.000 1.295 355 G CA -0.060 44.999 45.100 -0.069 0.000 0.884 355 G HN 0.629 nan 8.290 nan 0.000 0.537 356 R N 3.274 123.686 120.500 -0.147 0.000 2.570 356 R HA 0.102 4.443 4.340 0.003 0.000 0.277 356 R C -1.793 174.347 176.300 -0.265 0.000 1.039 356 R CA -0.739 55.235 56.100 -0.210 0.000 1.065 356 R CB 0.513 30.611 30.300 -0.337 0.000 0.964 356 R HN 0.453 nan 8.270 nan 0.000 0.428 357 P HA 0.016 nan 4.420 nan 0.000 0.277 357 P C -0.945 176.190 177.300 -0.275 0.000 1.271 357 P CA -0.517 62.432 63.100 -0.252 0.000 0.795 357 P CB 0.516 32.028 31.700 -0.315 0.000 1.101 358 D N -0.393 119.884 120.400 -0.206 0.000 2.346 358 D HA -0.052 4.589 4.640 0.003 0.000 0.249 358 D C 1.479 177.762 176.300 -0.027 0.000 1.308 358 D CA -0.272 53.657 54.000 -0.118 0.000 0.987 358 D CB 0.121 40.906 40.800 -0.024 0.000 1.114 358 D HN 0.424 nan 8.370 nan 0.000 0.529 359 R N -0.775 119.791 120.500 0.110 0.000 2.193 359 R HA -0.110 4.231 4.340 0.003 0.000 0.229 359 R C 0.000 176.584 176.300 0.473 0.000 1.110 359 R CA 1.113 57.423 56.100 0.349 0.000 0.988 359 R CB -0.457 30.078 30.300 0.391 0.000 0.871 359 R HN 0.283 nan 8.270 nan 0.000 0.458 360 D N 0.385 120.888 120.400 0.172 0.000 2.349 360 D HA 0.107 4.748 4.640 0.003 0.000 0.224 360 D C 0.920 177.023 176.300 -0.329 0.000 1.029 360 D CA 0.992 55.057 54.000 0.108 0.000 0.879 360 D CB 0.585 41.362 40.800 -0.038 0.000 0.906 360 D HN 0.544 nan 8.370 nan 0.000 0.528 361 G N 1.182 109.445 108.800 -0.895 0.000 2.136 361 G HA2 -0.326 3.635 3.960 0.003 0.000 0.242 361 G HA3 -0.326 3.635 3.960 0.003 0.000 0.242 361 G C 0.151 174.612 174.900 -0.730 0.000 0.989 361 G CA -0.424 43.674 45.100 -1.670 0.000 0.682 361 G HN 0.315 nan 8.290 nan 0.000 0.522 362 R N -0.020 120.229 120.500 -0.418 0.000 2.265 362 R HA 0.518 4.859 4.340 0.003 0.000 0.319 362 R C 0.516 176.695 176.300 -0.202 0.000 1.006 362 R CA -0.276 55.672 56.100 -0.253 0.000 0.880 362 R CB 1.977 32.169 30.300 -0.180 0.000 1.077 362 R HN 0.488 nan 8.270 nan 0.000 0.454 363 V N 0.230 120.044 119.914 -0.168 0.000 2.372 363 V HA 0.346 4.467 4.120 0.003 0.000 0.261 363 V C 0.153 176.175 176.094 -0.120 0.000 1.055 363 V CA -0.611 61.611 62.300 -0.131 0.000 0.930 363 V CB 0.612 32.387 31.823 -0.080 0.000 1.031 363 V HN 0.845 nan 8.190 nan 0.000 0.479 364 T N 4.258 118.751 114.554 -0.102 0.000 2.807 364 T HA 0.769 5.121 4.350 0.003 0.000 0.279 364 T C -0.484 174.172 174.700 -0.073 0.000 0.993 364 T CA -0.731 61.316 62.100 -0.088 0.000 0.970 364 T CB 1.541 70.371 68.868 -0.063 0.000 0.950 364 T HN 0.594 nan 8.240 nan 0.000 0.441 365 L N 2.477 123.660 121.223 -0.066 0.000 2.344 365 L HA 0.669 5.010 4.340 0.003 0.000 0.272 365 L C -0.436 176.408 176.870 -0.044 0.000 1.035 365 L CA -1.123 53.687 54.840 -0.050 0.000 0.807 365 L CB 1.234 43.269 42.059 -0.041 0.000 1.237 365 L HN 0.660 nan 8.230 nan 0.000 0.442 366 D N 1.433 121.814 120.400 -0.033 0.000 2.619 366 D HA 0.788 5.430 4.640 0.003 0.000 0.241 366 D C -0.831 175.462 176.300 -0.012 0.000 1.087 366 D CA -0.265 53.721 54.000 -0.024 0.000 0.851 366 D CB 2.576 43.365 40.800 -0.018 0.000 1.474 366 D HN 0.664 nan 8.370 nan 0.000 0.478 367 A N 0.237 123.052 122.820 -0.008 0.000 2.599 367 A HA 0.689 5.010 4.320 0.003 0.000 0.294 367 A C -0.908 176.681 177.584 0.008 0.000 1.055 367 A CA -0.760 51.279 52.037 0.003 0.000 0.683 367 A CB 0.976 19.973 19.000 -0.004 0.000 1.278 367 A HN 0.906 nan 8.150 nan 0.000 0.412 368 C N 0.454 119.766 119.300 0.019 0.000 3.291 368 C HA 0.955 5.417 4.460 0.003 0.000 0.316 368 C C -0.894 174.109 174.990 0.022 0.000 1.391 368 C CA -0.695 58.336 59.018 0.022 0.000 1.394 368 C CB 0.749 28.507 27.740 0.030 0.000 1.744 368 C HN 1.420 nan 8.230 nan 0.000 0.461 369 I N 1.299 121.880 120.570 0.018 0.000 3.006 369 I HA 0.766 4.937 4.170 0.003 0.000 0.306 369 I C -1.468 174.645 176.117 -0.007 0.000 1.250 369 I CA -1.004 60.301 61.300 0.009 0.000 0.996 369 I CB 2.136 40.147 38.000 0.018 0.000 1.261 369 I HN 1.068 nan 8.210 nan 0.000 0.442 370 M N 5.659 125.238 119.600 -0.035 0.000 2.325 370 M HA 0.297 4.779 4.480 0.003 0.000 0.285 370 M C -2.019 174.227 176.300 -0.090 0.000 1.119 370 M CA -0.488 54.765 55.300 -0.079 0.000 0.959 370 M CB 1.591 34.104 32.600 -0.145 0.000 1.737 370 M HN 0.676 nan 8.290 nan 0.000 0.486 371 D N 3.122 123.473 120.400 -0.082 0.000 2.539 371 D HA 0.185 4.827 4.640 0.003 0.000 0.280 371 D C 0.474 176.714 176.300 -0.100 0.000 1.208 371 D CA -0.038 53.922 54.000 -0.067 0.000 1.088 371 D CB 0.277 41.060 40.800 -0.029 0.000 1.149 371 D HN 0.670 nan 8.370 nan 0.000 0.596 372 E N -0.703 119.457 120.200 -0.067 0.000 2.511 372 E HA -0.111 4.241 4.350 0.003 0.000 0.196 372 E C -0.087 176.495 176.600 -0.030 0.000 1.066 372 E CA 0.301 56.662 56.400 -0.066 0.000 0.871 372 E CB -0.514 29.164 29.700 -0.036 0.000 0.863 372 E HN 0.341 nan 8.360 nan 0.000 0.520 373 N N -0.285 118.416 118.700 0.001 0.000 2.497 373 N HA 0.085 4.827 4.740 0.003 0.000 0.284 373 N C -1.190 174.433 175.510 0.189 0.000 1.459 373 N CA -0.536 52.566 53.050 0.087 0.000 0.899 373 N CB -0.457 38.067 38.487 0.061 0.000 1.316 373 N HN 0.038 nan 8.380 nan 0.000 0.500 374 Y N -1.638 118.631 120.300 -0.052 0.000 4.324 374 Y HA -0.360 4.192 4.550 0.003 0.000 0.224 374 Y C -0.411 175.475 175.900 -0.022 0.000 1.113 374 Y CA 0.488 58.561 58.100 -0.046 0.000 1.887 374 Y CB -2.294 36.159 38.460 -0.011 0.000 1.602 374 Y HN 0.296 nan 8.280 nan 0.000 0.654 375 N N 1.008 119.754 118.700 0.076 0.000 2.518 375 N HA 0.714 5.455 4.740 0.003 0.000 0.283 375 N C -0.339 175.184 175.510 0.022 0.000 1.119 375 N CA -0.098 52.984 53.050 0.054 0.000 0.983 375 N CB 1.211 39.719 38.487 0.035 0.000 1.139 375 N HN 0.345 nan 8.380 nan 0.000 0.465 376 I N -2.705 117.885 120.570 0.033 0.000 2.827 376 I HA 0.849 5.020 4.170 0.003 0.000 0.298 376 I C -0.519 175.614 176.117 0.027 0.000 1.235 376 I CA -1.102 60.212 61.300 0.025 0.000 1.021 376 I CB 2.404 40.431 38.000 0.045 0.000 1.259 376 I HN 0.485 nan 8.210 nan 0.000 0.427 377 G N 1.487 110.300 108.800 0.023 0.000 2.706 377 G HA2 0.666 4.627 3.960 0.003 0.000 0.297 377 G HA3 0.666 4.627 3.960 0.003 0.000 0.297 377 G C -1.798 173.111 174.900 0.016 0.000 1.403 377 G CA -0.627 44.485 45.100 0.019 0.000 0.954 377 G HN 0.850 nan 8.290 nan 0.000 0.500 378 S N -0.498 115.204 115.700 0.004 0.000 2.537 378 S HA 0.752 5.223 4.470 0.003 0.000 0.270 378 S C -0.876 173.716 174.600 -0.013 0.000 1.142 378 S CA -0.206 57.995 58.200 0.000 0.000 0.870 378 S CB 1.636 64.840 63.200 0.006 0.000 1.112 378 S HN 1.879 nan 8.310 nan 0.000 0.466 379 V N 0.870 120.776 119.914 -0.014 0.000 2.789 379 V HA 1.063 5.185 4.120 0.003 0.000 0.311 379 V C -0.277 175.801 176.094 -0.027 0.000 1.073 379 V CA -0.496 61.790 62.300 -0.023 0.000 0.921 379 V CB 0.926 32.733 31.823 -0.028 0.000 1.009 379 V HN 1.467 nan 8.190 nan 0.000 0.426 380 A N 2.297 125.097 122.820 -0.033 0.000 2.486 380 A HA 0.725 5.046 4.320 0.003 0.000 0.300 380 A C 0.175 177.730 177.584 -0.048 0.000 1.048 380 A CA -0.017 51.998 52.037 -0.037 0.000 0.696 380 A CB 1.321 20.301 19.000 -0.034 0.000 1.278 380 A HN 2.591 nan 8.150 nan 0.000 0.405 381 C N 1.726 120.993 119.300 -0.054 0.000 4.056 381 C HA -0.124 4.338 4.460 0.003 0.000 0.302 381 C C 0.319 175.273 174.990 -0.060 0.000 1.356 381 C CA 1.120 60.099 59.018 -0.065 0.000 2.074 381 C CB -2.610 25.079 27.740 -0.086 0.000 1.328 381 C HN 0.996 nan 8.230 nan 0.000 0.684 382 M N 1.661 121.224 119.600 -0.061 0.000 2.238 382 M HA 0.530 5.011 4.480 0.003 0.000 0.350 382 M C 0.171 176.411 176.300 -0.100 0.000 1.138 382 M CA -0.028 55.233 55.300 -0.065 0.000 1.040 382 M CB 0.911 33.478 32.600 -0.055 0.000 1.639 382 M HN 0.563 nan 8.290 nan 0.000 0.451 383 E N 1.699 121.812 120.200 -0.146 0.000 2.222 383 E HA 0.297 4.648 4.350 0.003 0.000 0.267 383 E C -0.717 175.732 176.600 -0.252 0.000 0.963 383 E CA -0.426 55.783 56.400 -0.317 0.000 0.837 383 E CB 0.901 30.266 29.700 -0.559 0.000 1.183 383 E HN 0.986 nan 8.360 nan 0.000 0.403 384 H N -0.307 118.757 119.070 -0.010 0.000 3.080 384 H HA -0.164 4.394 4.556 0.003 0.000 0.254 384 H C -0.548 174.772 175.328 -0.014 0.000 1.179 384 H CA 0.330 56.372 56.048 -0.010 0.000 1.144 384 H CB -0.816 28.943 29.762 -0.006 0.000 1.261 384 H HN 0.203 nan 8.280 nan 0.000 0.333 385 I N 0.926 121.525 120.570 0.049 0.000 2.468 385 I HA 0.073 4.244 4.170 0.003 0.000 0.284 385 I C 1.297 177.418 176.117 0.008 0.000 1.038 385 I CA -0.411 60.903 61.300 0.022 0.000 1.083 385 I CB 1.642 39.603 38.000 -0.064 0.000 1.223 385 I HN 0.109 nan 8.210 nan 0.000 0.443 386 K N 4.748 125.162 120.400 0.023 0.000 2.209 386 K HA -0.016 4.306 4.320 0.003 0.000 0.204 386 K C 0.306 176.927 176.600 0.035 0.000 1.048 386 K CA 1.335 57.636 56.287 0.022 0.000 0.940 386 K CB 0.327 32.813 32.500 -0.024 0.000 0.729 386 K HN 0.492 nan 8.250 nan 0.000 0.451 387 N N 1.296 120.022 118.700 0.042 0.000 2.976 387 N HA 0.110 4.852 4.740 0.003 0.000 0.255 387 N C -2.322 173.169 175.510 -0.031 0.000 1.312 387 N CA -1.229 51.847 53.050 0.044 0.000 0.897 387 N CB 1.651 40.212 38.487 0.122 0.000 1.184 387 N HN 0.155 nan 8.380 nan 0.000 0.497 388 P HA -0.110 nan 4.420 nan 0.000 0.220 388 P C 1.573 178.839 177.300 -0.057 0.000 1.148 388 P CA 0.402 63.449 63.100 -0.088 0.000 0.803 388 P CB 0.726 32.392 31.700 -0.056 0.000 0.782 389 I N 0.459 121.021 120.570 -0.013 0.000 2.361 389 I HA -0.172 3.999 4.170 0.003 0.000 0.251 389 I C 1.998 178.137 176.117 0.036 0.000 1.133 389 I CA 1.562 62.869 61.300 0.012 0.000 1.413 389 I CB -0.753 37.260 38.000 0.021 0.000 1.073 389 I HN -0.159 nan 8.210 nan 0.000 0.424 390 S N -0.739 115.001 115.700 0.067 0.000 2.414 390 S HA -0.040 4.431 4.470 0.003 0.000 0.227 390 S C 2.023 176.701 174.600 0.129 0.000 1.022 390 S CA 1.107 59.414 58.200 0.178 0.000 0.958 390 S CB -0.233 63.184 63.200 0.361 0.000 0.797 390 S HN 0.335 nan 8.310 nan 0.000 0.493 391 V N 2.188 121.964 119.914 -0.231 0.000 2.379 391 V HA -0.100 4.021 4.120 0.003 0.000 0.245 391 V C 2.699 178.803 176.094 0.016 0.000 1.044 391 V CA 1.498 63.586 62.300 -0.352 0.000 1.036 391 V CB -1.282 30.227 31.823 -0.524 0.000 0.664 391 V HN 0.515 nan 8.190 nan 0.000 0.453 392 A N 0.444 123.265 122.820 0.002 0.000 1.908 392 A HA -0.279 4.043 4.320 0.003 0.000 0.218 392 A C 2.413 180.040 177.584 0.072 0.000 1.181 392 A CA 2.208 54.267 52.037 0.036 0.000 0.627 392 A CB -0.596 18.413 19.000 0.016 0.000 0.818 392 A HN 0.494 nan 8.150 nan 0.000 0.445 393 R N -0.423 120.129 120.500 0.088 0.000 2.096 393 R HA -0.105 4.236 4.340 0.003 0.000 0.235 393 R C 2.224 178.612 176.300 0.147 0.000 1.127 393 R CA 1.491 57.652 56.100 0.101 0.000 0.968 393 R CB -0.389 29.974 30.300 0.105 0.000 0.861 393 R HN 0.445 nan 8.270 nan 0.000 0.440 394 A N 0.050 123.008 122.820 0.232 0.000 1.930 394 A HA -0.062 4.259 4.320 0.003 0.000 0.217 394 A C 2.225 180.043 177.584 0.391 0.000 1.175 394 A CA 1.314 53.562 52.037 0.352 0.000 0.627 394 A CB -0.398 18.869 19.000 0.444 0.000 0.815 394 A HN 0.220 nan 8.150 nan 0.000 0.443 395 V N -0.124 119.939 119.914 0.247 0.000 2.287 395 V HA -0.347 3.775 4.120 0.003 0.000 0.248 395 V C 2.583 178.660 176.094 -0.028 0.000 1.053 395 V CA 2.418 64.666 62.300 -0.085 0.000 1.027 395 V CB -0.672 31.089 31.823 -0.103 0.000 0.646 395 V HN 0.736 nan 8.190 nan 0.000 0.447 396 M N -0.170 119.450 119.600 0.034 0.000 2.065 396 M HA -0.242 4.240 4.480 0.003 0.000 0.259 396 M C 2.132 178.456 176.300 0.040 0.000 1.069 396 M CA 2.166 57.485 55.300 0.032 0.000 1.110 396 M CB -0.170 32.454 32.600 0.040 0.000 1.328 396 M HN 0.376 nan 8.290 nan 0.000 0.405 397 E N -0.749 119.495 120.200 0.074 0.000 2.318 397 E HA -0.071 4.281 4.350 0.003 0.000 0.193 397 E C 1.194 177.840 176.600 0.076 0.000 0.998 397 E CA 0.509 56.951 56.400 0.069 0.000 0.859 397 E CB 0.315 30.062 29.700 0.079 0.000 0.812 397 E HN 0.375 nan 8.360 nan 0.000 0.492 398 K N 0.425 120.894 120.400 0.116 0.000 2.402 398 K HA 0.111 4.432 4.320 0.003 0.000 0.204 398 K C 0.626 177.272 176.600 0.077 0.000 1.056 398 K CA 0.350 56.722 56.287 0.142 0.000 1.069 398 K CB 1.358 34.033 32.500 0.292 0.000 0.888 398 K HN 0.135 nan 8.250 nan 0.000 0.546 399 T N -1.810 112.723 114.554 -0.035 0.000 2.887 399 T HA 0.423 4.774 4.350 0.003 0.000 0.292 399 T C -2.285 172.309 174.700 -0.177 0.000 1.087 399 T CA -1.440 60.572 62.100 -0.145 0.000 1.009 399 T CB 2.516 71.199 68.868 -0.309 0.000 1.203 399 T HN -0.233 nan 8.240 nan 0.000 0.518 400 P HA 0.180 nan 4.420 nan 0.000 0.249 400 P C -0.186 176.917 177.300 -0.330 0.000 1.229 400 P CA 0.182 63.079 63.100 -0.338 0.000 0.788 400 P CB -0.155 31.309 31.700 -0.393 0.000 1.072 401 H N -0.838 118.179 119.070 -0.088 0.000 2.615 401 H HA 0.322 4.880 4.556 0.003 0.000 0.346 401 H C 1.270 176.548 175.328 -0.083 0.000 1.200 401 H CA -1.108 54.888 56.048 -0.087 0.000 1.264 401 H CB 2.083 31.774 29.762 -0.118 0.000 1.699 401 H HN -0.280 nan 8.280 nan 0.000 0.567 402 V N -1.734 118.228 119.914 0.079 0.000 3.604 402 V HA 0.335 4.457 4.120 0.003 0.000 0.277 402 V C 0.261 176.354 176.094 -0.002 0.000 1.399 402 V CA 0.107 62.422 62.300 0.026 0.000 1.034 402 V CB 0.184 32.030 31.823 0.037 0.000 0.824 402 V HN 0.569 nan 8.190 nan 0.000 0.439 403 M N 1.374 120.961 119.600 -0.023 0.000 2.277 403 M HA 0.611 5.093 4.480 0.003 0.000 0.282 403 M C -2.434 173.817 176.300 -0.081 0.000 1.074 403 M CA -0.479 54.794 55.300 -0.044 0.000 0.954 403 M CB 2.392 34.972 32.600 -0.033 0.000 1.672 403 M HN 0.145 nan 8.290 nan 0.000 0.471 404 L N 5.580 126.757 121.223 -0.078 0.000 2.365 404 L HA 0.887 5.229 4.340 0.003 0.000 0.273 404 L C -0.761 176.079 176.870 -0.051 0.000 1.000 404 L CA -1.101 53.691 54.840 -0.080 0.000 0.819 404 L CB 2.092 44.100 42.059 -0.085 0.000 1.284 404 L HN 0.634 nan 8.230 nan 0.000 0.418 405 V N -0.709 119.176 119.914 -0.049 0.000 2.962 405 V HA 1.017 5.138 4.120 0.003 0.000 0.313 405 V C 0.316 176.391 176.094 -0.033 0.000 1.099 405 V CA 0.211 62.486 62.300 -0.042 0.000 0.971 405 V CB 1.144 32.937 31.823 -0.051 0.000 1.028 405 V HN 1.002 nan 8.190 nan 0.000 0.430 406 G N 2.666 111.445 108.800 -0.035 0.000 2.547 406 G HA2 -0.262 3.700 3.960 0.003 0.000 0.271 406 G HA3 -0.262 3.700 3.960 0.003 0.000 0.271 406 G C 0.252 175.151 174.900 -0.001 0.000 1.209 406 G CA 0.759 45.844 45.100 -0.025 0.000 0.959 406 G HN 0.970 nan 8.290 nan 0.000 0.563 407 D N 0.765 121.173 120.400 0.014 0.000 2.123 407 D HA -0.076 4.565 4.640 0.003 0.000 0.196 407 D C 2.535 178.859 176.300 0.041 0.000 0.992 407 D CA 2.293 56.312 54.000 0.033 0.000 0.833 407 D CB -1.058 39.765 40.800 0.037 0.000 0.954 407 D HN 0.807 nan 8.370 nan 0.000 0.455 408 G N 0.745 109.564 108.800 0.032 0.000 2.442 408 G HA2 -0.175 3.787 3.960 0.003 0.000 0.219 408 G HA3 -0.175 3.787 3.960 0.003 0.000 0.219 408 G C 1.710 176.659 174.900 0.081 0.000 1.141 408 G CA 1.175 46.304 45.100 0.047 0.000 0.763 408 G HN 0.421 nan 8.290 nan 0.000 0.554 409 A N 0.231 123.086 122.820 0.057 0.000 1.929 409 A HA 0.166 4.487 4.320 0.003 0.000 0.216 409 A C 2.303 179.946 177.584 0.098 0.000 1.176 409 A CA 1.546 53.635 52.037 0.086 0.000 0.628 409 A CB -0.320 18.695 19.000 0.026 0.000 0.816 409 A HN 0.445 nan 8.150 nan 0.000 0.444 410 L N 0.232 121.489 121.223 0.057 0.000 2.044 410 L HA -0.083 4.258 4.340 0.003 0.000 0.205 410 L C 2.069 178.981 176.870 0.070 0.000 1.075 410 L CA 2.415 57.284 54.840 0.049 0.000 0.747 410 L CB -0.823 41.271 42.059 0.059 0.000 0.903 410 L HN 0.505 nan 8.230 nan 0.000 0.435 411 E N -0.857 119.395 120.200 0.088 0.000 2.070 411 E HA -0.307 4.045 4.350 0.003 0.000 0.197 411 E C 2.043 178.715 176.600 0.120 0.000 1.004 411 E CA 1.907 58.363 56.400 0.093 0.000 0.805 411 E CB -0.492 29.265 29.700 0.096 0.000 0.744 411 E HN 0.555 nan 8.360 nan 0.000 0.451 412 F N 1.329 121.296 119.950 0.028 0.000 2.171 412 F HA -0.123 4.406 4.527 0.002 0.000 0.300 412 F C 2.135 177.972 175.800 0.061 0.000 1.090 412 F CA 1.265 59.289 58.000 0.041 0.000 1.293 412 F CB -0.370 38.647 39.000 0.029 0.000 1.013 412 F HN -0.042 nan 8.300 nan 0.000 0.486 413 A N 0.867 123.611 122.820 -0.127 0.000 1.877 413 A HA -0.138 4.184 4.320 0.003 0.000 0.216 413 A C 2.312 179.908 177.584 0.019 0.000 1.186 413 A CA 1.899 53.826 52.037 -0.183 0.000 0.620 413 A CB -1.214 17.674 19.000 -0.186 0.000 0.822 413 A HN 0.494 nan 8.150 nan 0.000 0.443 414 L N 0.374 121.605 121.223 0.014 0.000 2.093 414 L HA -0.171 4.171 4.340 0.003 0.000 0.208 414 L C 2.960 179.823 176.870 -0.012 0.000 1.085 414 L CA 1.521 56.380 54.840 0.032 0.000 0.755 414 L CB -0.541 41.535 42.059 0.029 0.000 0.904 414 L HN 0.613 nan 8.230 nan 0.000 0.435 415 S N -0.824 114.843 115.700 -0.054 0.000 2.440 415 S HA -0.193 4.279 4.470 0.003 0.000 0.238 415 S C 1.709 176.235 174.600 -0.123 0.000 1.010 415 S CA 0.910 59.067 58.200 -0.072 0.000 0.972 415 S CB -0.161 63.015 63.200 -0.040 0.000 0.774 415 S HN 0.446 nan 8.310 nan 0.000 0.501 416 Q N 0.132 119.830 119.800 -0.171 0.000 2.247 416 Q HA 0.316 4.658 4.340 0.003 0.000 0.204 416 Q C 1.363 177.268 176.000 -0.157 0.000 0.872 416 Q CA 0.592 56.301 55.803 -0.157 0.000 0.951 416 Q CB 0.532 29.180 28.738 -0.151 0.000 1.099 416 Q HN 0.784 nan 8.270 nan 0.000 0.501 417 G N 0.678 109.416 108.800 -0.103 0.000 2.176 417 G HA2 -0.256 3.706 3.960 0.003 0.000 0.232 417 G HA3 -0.256 3.706 3.960 0.003 0.000 0.232 417 G C 0.001 174.791 174.900 -0.182 0.000 0.986 417 G CA -0.353 44.655 45.100 -0.154 0.000 0.643 417 G HN 0.262 nan 8.290 nan 0.000 0.522 418 F N 0.733 120.625 119.950 -0.096 0.000 2.539 418 F HA 0.572 5.101 4.527 0.003 0.000 0.340 418 F C 1.015 176.781 175.800 -0.057 0.000 1.185 418 F CA 0.302 58.259 58.000 -0.070 0.000 1.333 418 F CB 0.594 39.554 39.000 -0.066 0.000 1.152 418 F HN -0.085 nan 8.300 nan 0.000 0.602 419 K N 1.198 121.677 120.400 0.131 0.000 2.221 419 K HA 0.276 4.598 4.320 0.003 0.000 0.258 419 K C -0.771 175.864 176.600 0.057 0.000 0.944 419 K CA -0.898 55.421 56.287 0.053 0.000 0.823 419 K CB 1.492 33.992 32.500 0.000 0.000 1.113 419 K HN 0.348 nan 8.250 nan 0.000 0.431 420 K N 2.504 122.922 120.400 0.030 0.000 2.383 420 K HA 0.070 4.391 4.320 0.003 0.000 0.286 420 K C -0.697 175.894 176.600 -0.016 0.000 1.051 420 K CA 0.380 56.679 56.287 0.019 0.000 0.974 420 K CB 0.438 32.922 32.500 -0.027 0.000 0.968 420 K HN 0.522 nan 8.250 nan 0.000 0.475 421 E N 2.248 122.452 120.200 0.007 0.000 2.378 421 E HA 0.151 4.503 4.350 0.003 0.000 0.265 421 E C -1.207 175.413 176.600 0.032 0.000 0.932 421 E CA -1.216 55.167 56.400 -0.028 0.000 0.795 421 E CB 1.294 30.941 29.700 -0.088 0.000 1.296 421 E HN 0.423 nan 8.360 nan 0.000 0.438 422 N N 1.689 120.403 118.700 0.023 0.000 2.426 422 N HA 0.110 4.852 4.740 0.003 0.000 0.257 422 N C -0.457 175.140 175.510 0.143 0.000 1.002 422 N CA -0.144 52.968 53.050 0.104 0.000 0.942 422 N CB 0.780 39.315 38.487 0.080 0.000 1.112 422 N HN 0.300 nan 8.380 nan 0.000 0.499 423 L N 2.916 124.249 121.223 0.183 0.000 2.607 423 L HA 0.324 4.666 4.340 0.003 0.000 0.228 423 L C 0.277 177.290 176.870 0.238 0.000 1.123 423 L CA -0.032 54.979 54.840 0.286 0.000 0.890 423 L CB -1.060 41.113 42.059 0.189 0.000 1.103 423 L HN 0.541 nan 8.230 nan 0.000 0.468 424 L N 1.442 122.753 121.223 0.146 0.000 2.325 424 L HA 0.292 4.634 4.340 0.003 0.000 0.284 424 L C 0.841 177.776 176.870 0.108 0.000 1.089 424 L CA 0.076 54.966 54.840 0.083 0.000 0.836 424 L CB 0.287 42.370 42.059 0.040 0.000 1.184 424 L HN 0.312 nan 8.230 nan 0.000 0.444 425 T N 1.796 116.378 114.554 0.046 0.000 2.828 425 T HA 0.482 4.834 4.350 0.003 0.000 0.290 425 T C 1.339 176.067 174.700 0.048 0.000 1.019 425 T CA -0.190 61.921 62.100 0.018 0.000 1.031 425 T CB 1.131 69.926 68.868 -0.123 0.000 1.001 425 T HN 0.685 nan 8.240 nan 0.000 0.531 426 A N 0.050 122.901 122.820 0.051 0.000 1.933 426 A HA -0.071 4.251 4.320 0.003 0.000 0.218 426 A C 2.297 179.918 177.584 0.061 0.000 1.175 426 A CA 1.764 53.840 52.037 0.064 0.000 0.628 426 A CB -1.070 17.962 19.000 0.053 0.000 0.814 426 A HN 1.047 nan 8.150 nan 0.000 0.444 427 E N -0.047 120.174 120.200 0.034 0.000 2.031 427 E HA -0.166 4.186 4.350 0.003 0.000 0.193 427 E C 2.091 178.732 176.600 0.068 0.000 0.994 427 E CA 1.514 57.935 56.400 0.036 0.000 0.800 427 E CB -0.142 29.559 29.700 0.002 0.000 0.752 427 E HN 0.525 nan 8.360 nan 0.000 0.447 428 S N 0.475 116.210 115.700 0.058 0.000 2.383 428 S HA -0.165 4.306 4.470 0.003 0.000 0.227 428 S C 1.789 176.513 174.600 0.206 0.000 1.026 428 S CA 1.105 59.367 58.200 0.104 0.000 0.981 428 S CB -0.205 63.018 63.200 0.038 0.000 0.818 428 S HN 0.351 nan 8.310 nan 0.000 0.472 429 E N 1.417 121.733 120.200 0.195 0.000 2.072 429 E HA -0.195 4.156 4.350 0.003 0.000 0.191 429 E C 2.102 178.881 176.600 0.298 0.000 0.985 429 E CA 1.020 57.603 56.400 0.306 0.000 0.801 429 E CB -0.088 29.749 29.700 0.228 0.000 0.750 429 E HN 0.429 nan 8.360 nan 0.000 0.452 430 K N 0.743 121.249 120.400 0.176 0.000 1.991 430 K HA -0.216 4.106 4.320 0.003 0.000 0.212 430 K C 1.975 178.647 176.600 0.121 0.000 1.049 430 K CA 2.020 58.376 56.287 0.115 0.000 0.932 430 K CB -0.082 32.465 32.500 0.078 0.000 0.717 430 K HN 0.107 nan 8.250 nan 0.000 0.441 431 E N -0.500 119.794 120.200 0.157 0.000 2.118 431 E HA -0.236 4.115 4.350 0.003 0.000 0.195 431 E C 1.711 178.450 176.600 0.232 0.000 0.992 431 E CA 1.374 57.882 56.400 0.181 0.000 0.804 431 E CB -0.252 29.579 29.700 0.219 0.000 0.741 431 E HN 0.507 nan 8.360 nan 0.000 0.458 432 W N 2.196 123.589 121.300 0.156 0.000 2.380 432 W HA -0.139 4.522 4.660 0.002 0.000 0.317 432 W C 1.787 178.379 176.519 0.121 0.000 1.196 432 W CA 1.369 58.808 57.345 0.157 0.000 1.307 432 W CB -0.203 29.380 29.460 0.205 0.000 1.157 432 W HN -0.213 nan 8.180 nan 0.000 0.483 433 K N 0.099 120.298 120.400 -0.335 0.000 2.103 433 K HA -0.205 4.117 4.320 0.003 0.000 0.207 433 K C 1.913 178.328 176.600 -0.309 0.000 1.048 433 K CA 1.977 57.942 56.287 -0.537 0.000 0.930 433 K CB -0.322 32.009 32.500 -0.281 0.000 0.716 433 K HN 0.318 nan 8.250 nan 0.000 0.444 434 E N -0.219 119.898 120.200 -0.137 0.000 2.051 434 E HA -0.228 4.123 4.350 0.003 0.000 0.192 434 E C 1.732 178.252 176.600 -0.133 0.000 0.991 434 E CA 1.246 57.587 56.400 -0.099 0.000 0.799 434 E CB -0.187 29.503 29.700 -0.016 0.000 0.748 434 E HN 0.421 nan 8.360 nan 0.000 0.449 435 W N 2.104 123.215 121.300 -0.315 0.000 2.374 435 W HA -0.087 4.574 4.660 0.002 0.000 0.288 435 W C 0.632 176.921 176.519 -0.382 0.000 1.218 435 W CA 0.762 57.870 57.345 -0.394 0.000 1.245 435 W CB -0.138 28.863 29.460 -0.764 0.000 1.126 435 W HN -0.105 nan 8.180 nan 0.000 0.545 452 A N 0.483 123.455 122.820 0.253 0.000 2.430 452 A HA 0.730 5.052 4.320 0.003 0.000 0.300 452 A C -1.292 176.539 177.584 0.413 0.000 1.124 452 A CA -0.695 51.488 52.037 0.244 0.000 0.766 452 A CB 2.087 21.190 19.000 0.172 0.000 1.328 452 A HN 0.344 nan 8.150 nan 0.000 0.424 453 I N 1.310 122.009 120.570 0.214 0.000 2.354 453 I HA 0.620 4.791 4.170 0.003 0.000 0.292 453 I C 0.323 176.523 176.117 0.137 0.000 0.989 453 I CA -0.289 61.118 61.300 0.179 0.000 1.188 453 I CB 1.157 39.006 38.000 -0.252 0.000 1.342 453 I HN 0.690 nan 8.210 nan 0.000 0.457 454 G N 7.642 116.555 108.800 0.188 0.000 2.416 454 G HA2 0.630 4.592 3.960 0.003 0.000 0.329 454 G HA3 0.630 4.592 3.960 0.003 0.000 0.329 454 G C -1.223 173.747 174.900 0.117 0.000 1.173 454 G CA -0.685 44.495 45.100 0.132 0.000 0.929 454 G HN 0.639 nan 8.290 nan 0.000 0.475 455 M N 2.656 122.304 119.600 0.080 0.000 2.322 455 M HA 0.625 5.107 4.480 0.003 0.000 0.286 455 M C -1.621 174.711 176.300 0.053 0.000 1.111 455 M CA -0.930 54.413 55.300 0.071 0.000 0.941 455 M CB 2.176 34.810 32.600 0.056 0.000 1.671 455 M HN 0.580 nan 8.290 nan 0.000 0.470 456 I N 1.613 122.214 120.570 0.052 0.000 2.647 456 I HA 1.026 5.198 4.170 0.003 0.000 0.295 456 I C -1.248 174.893 176.117 0.040 0.000 1.078 456 I CA -0.726 60.596 61.300 0.036 0.000 1.048 456 I CB 2.054 40.075 38.000 0.034 0.000 1.239 456 I HN 0.776 nan 8.210 nan 0.000 0.421 457 A N 4.998 127.836 122.820 0.030 0.000 2.572 457 A HA 0.823 5.145 4.320 0.003 0.000 0.295 457 A C -1.880 175.722 177.584 0.029 0.000 1.072 457 A CA -0.587 51.475 52.037 0.043 0.000 0.691 457 A CB 2.071 21.100 19.000 0.048 0.000 1.291 457 A HN 0.781 nan 8.150 nan 0.000 0.404 458 L N 2.165 123.416 121.223 0.045 0.000 2.319 458 L HA 0.615 4.957 4.340 0.003 0.000 0.281 458 L C -0.498 176.389 176.870 0.027 0.000 1.005 458 L CA -0.319 54.541 54.840 0.033 0.000 0.828 458 L CB 1.253 43.341 42.059 0.049 0.000 1.227 458 L HN 0.842 nan 8.230 nan 0.000 0.415 459 D N 3.648 124.047 120.400 -0.001 0.000 2.423 459 D HA 0.339 4.980 4.640 0.003 0.000 0.255 459 D C 1.041 177.325 176.300 -0.027 0.000 1.174 459 D CA 0.034 54.016 54.000 -0.030 0.000 1.008 459 D CB 0.974 41.748 40.800 -0.043 0.000 1.101 459 D HN 0.549 nan 8.370 nan 0.000 0.516 460 A N -0.349 122.438 122.820 -0.056 0.000 2.076 460 A HA -0.221 4.100 4.320 0.003 0.000 0.220 460 A C 1.925 179.493 177.584 -0.027 0.000 1.160 460 A CA 1.373 53.383 52.037 -0.045 0.000 0.653 460 A CB -0.854 18.102 19.000 -0.074 0.000 0.801 460 A HN 0.648 nan 8.150 nan 0.000 0.455 461 Q N -1.588 118.195 119.800 -0.028 0.000 2.482 461 Q HA 0.201 4.542 4.340 0.003 0.000 0.209 461 Q C 1.154 177.149 176.000 -0.008 0.000 0.961 461 Q CA 0.399 56.191 55.803 -0.018 0.000 0.945 461 Q CB -0.079 28.647 28.738 -0.019 0.000 1.012 461 Q HN 0.883 nan 8.270 nan 0.000 0.515 462 G N 1.257 110.055 108.800 -0.004 0.000 2.143 462 G HA2 -0.215 3.746 3.960 0.003 0.000 0.248 462 G HA3 -0.215 3.746 3.960 0.003 0.000 0.248 462 G C -0.319 174.581 174.900 -0.001 0.000 0.991 462 G CA -0.089 45.014 45.100 0.004 0.000 0.689 462 G HN 0.232 nan 8.290 nan 0.000 0.522 463 N N -0.106 118.589 118.700 -0.008 0.000 2.430 463 N HA 0.624 5.365 4.740 0.003 0.000 0.292 463 N C 0.251 175.750 175.510 -0.018 0.000 1.051 463 N CA -0.354 52.688 53.050 -0.015 0.000 0.917 463 N CB 1.515 39.991 38.487 -0.018 0.000 1.164 463 N HN 0.250 nan 8.380 nan 0.000 0.484 464 L N 1.035 122.239 121.223 -0.030 0.000 2.334 464 L HA 0.487 4.829 4.340 0.003 0.000 0.277 464 L C 0.333 177.169 176.870 -0.056 0.000 1.075 464 L CA -0.105 54.712 54.840 -0.039 0.000 0.804 464 L CB 1.095 43.121 42.059 -0.054 0.000 1.174 464 L HN 0.411 nan 8.230 nan 0.000 0.438 465 S N 0.211 115.884 115.700 -0.046 0.000 2.596 465 S HA 0.859 5.331 4.470 0.003 0.000 0.270 465 S C -0.533 174.045 174.600 -0.038 0.000 1.155 465 S CA -0.616 57.551 58.200 -0.055 0.000 0.827 465 S CB 2.200 65.377 63.200 -0.038 0.000 1.130 465 S HN 0.806 nan 8.310 nan 0.000 0.467 466 G N -0.216 108.560 108.800 -0.040 0.000 2.690 466 G HA2 0.811 4.772 3.960 0.003 0.000 0.291 466 G HA3 0.811 4.772 3.960 0.003 0.000 0.291 466 G C -1.774 173.125 174.900 -0.001 0.000 1.403 466 G CA -0.372 44.721 45.100 -0.012 0.000 0.864 466 G HN 1.015 nan 8.290 nan 0.000 0.480 467 A N -0.968 121.863 122.820 0.018 0.000 2.520 467 A HA 0.734 5.056 4.320 0.003 0.000 0.298 467 A C -1.165 176.441 177.584 0.036 0.000 1.051 467 A CA -0.507 51.544 52.037 0.023 0.000 0.690 467 A CB 1.520 20.532 19.000 0.020 0.000 1.281 467 A HN 1.749 nan 8.150 nan 0.000 0.402 468 C N 1.006 120.329 119.300 0.038 0.000 2.609 468 C HA 0.950 5.411 4.460 0.003 0.000 0.313 468 C C -0.275 174.737 174.990 0.036 0.000 1.175 468 C CA 0.356 59.405 59.018 0.051 0.000 1.434 468 C CB 1.013 28.793 27.740 0.067 0.000 2.005 468 C HN 1.296 nan 8.230 nan 0.000 0.471 469 T N 2.883 117.457 114.554 0.034 0.000 2.982 469 T HA 0.726 5.077 4.350 0.003 0.000 0.321 469 T C -1.025 173.689 174.700 0.023 0.000 1.229 469 T CA -0.045 62.065 62.100 0.016 0.000 1.044 469 T CB 1.825 70.693 68.868 -0.000 0.000 1.184 469 T HN 0.992 nan 8.240 nan 0.000 0.477 470 T N 0.627 115.190 114.554 0.014 0.000 2.769 470 T HA 0.545 4.896 4.350 0.003 0.000 0.306 470 T C 0.563 175.256 174.700 -0.012 0.000 1.400 470 T CA 0.149 62.258 62.100 0.015 0.000 1.007 470 T CB 1.181 70.065 68.868 0.027 0.000 1.392 470 T HN 0.722 nan 8.240 nan 0.000 0.500 471 S N 0.462 116.147 115.700 -0.026 0.000 2.540 471 S HA 0.580 5.052 4.470 0.003 0.000 0.218 471 S C 1.217 175.770 174.600 -0.078 0.000 0.977 471 S CA 0.391 58.559 58.200 -0.053 0.000 0.918 471 S CB -0.229 62.933 63.200 -0.064 0.000 0.806 471 S HN 1.829 nan 8.310 nan 0.000 0.496 472 G N 1.644 110.403 108.800 -0.069 0.000 2.728 472 G HA2 -0.185 3.776 3.960 0.003 0.000 0.294 472 G HA3 -0.185 3.776 3.960 0.003 0.000 0.294 472 G C -0.454 174.366 174.900 -0.133 0.000 1.342 472 G CA -0.559 44.490 45.100 -0.085 0.000 0.866 472 G HN 0.384 nan 8.290 nan 0.000 0.534 473 M N 0.991 120.508 119.600 -0.137 0.000 2.239 473 M HA 0.449 4.930 4.480 0.003 0.000 0.348 473 M C 1.146 177.281 176.300 -0.276 0.000 1.239 473 M CA 0.397 55.592 55.300 -0.176 0.000 1.114 473 M CB 0.634 33.163 32.600 -0.120 0.000 1.641 473 M HN 1.282 nan 8.290 nan 0.000 0.453 474 A N 4.111 126.690 122.820 -0.402 0.000 2.409 474 A HA 0.314 4.636 4.320 0.003 0.000 0.262 474 A C -0.508 176.546 177.584 -0.883 0.000 1.113 474 A CA -0.316 51.240 52.037 -0.801 0.000 0.790 474 A CB -0.254 18.132 19.000 -1.023 0.000 1.046 474 A HN 0.939 nan 8.150 nan 0.000 0.496 475 Y N -0.600 119.489 120.300 -0.352 0.000 4.032 475 Y HA -0.262 4.289 4.550 0.002 0.000 0.230 475 Y C 0.912 176.663 175.900 -0.248 0.000 1.202 475 Y CA 0.647 58.444 58.100 -0.504 0.000 1.878 475 Y CB -2.699 34.960 38.460 -1.335 0.000 1.586 475 Y HN 0.880 nan 8.280 nan 0.000 0.673 476 K N -0.118 120.214 120.400 -0.113 0.000 2.286 476 K HA 0.406 4.727 4.320 0.003 0.000 0.256 476 K C 0.508 177.130 176.600 0.037 0.000 0.999 476 K CA -0.508 55.763 56.287 -0.028 0.000 0.908 476 K CB 0.697 33.163 32.500 -0.056 0.000 0.981 476 K HN 0.265 nan 8.250 nan 0.000 0.500 477 M N 1.724 121.364 119.600 0.066 0.000 2.245 477 M HA -0.009 4.472 4.480 0.003 0.000 0.330 477 M C 0.361 176.716 176.300 0.091 0.000 1.098 477 M CA -0.163 55.198 55.300 0.100 0.000 1.172 477 M CB -0.028 32.623 32.600 0.084 0.000 1.467 477 M HN 0.622 nan 8.290 nan 0.000 0.454 478 H N 0.891 119.973 119.070 0.020 0.000 3.034 478 H HA 0.211 4.768 4.556 0.003 0.000 0.324 478 H C 1.073 176.397 175.328 -0.008 0.000 1.015 478 H CA 1.649 57.694 56.048 -0.005 0.000 1.429 478 H CB 0.264 30.030 29.762 0.006 0.000 1.429 478 H HN 0.754 nan 8.280 nan 0.000 0.585 479 G N 4.274 112.837 108.800 -0.395 0.000 2.217 479 G HA2 -0.289 3.672 3.960 0.003 0.000 0.246 479 G HA3 -0.289 3.672 3.960 0.003 0.000 0.246 479 G C 0.717 175.528 174.900 -0.147 0.000 0.990 479 G CA 0.155 45.053 45.100 -0.338 0.000 0.627 479 G HN 0.843 nan 8.290 nan 0.000 0.522 480 R N 0.773 121.223 120.500 -0.084 0.000 2.570 480 R HA 0.435 4.777 4.340 0.003 0.000 0.277 480 R C -0.673 175.597 176.300 -0.050 0.000 1.039 480 R CA 0.493 56.563 56.100 -0.049 0.000 1.065 480 R CB 0.613 30.899 30.300 -0.024 0.000 0.964 480 R HN 0.343 nan 8.270 nan 0.000 0.428 481 V N 3.804 123.697 119.914 -0.036 0.000 2.709 481 V HA 0.511 4.633 4.120 0.003 0.000 0.308 481 V C 0.764 176.850 176.094 -0.013 0.000 1.062 481 V CA -0.459 61.823 62.300 -0.030 0.000 0.901 481 V CB 1.931 33.736 31.823 -0.032 0.000 1.003 481 V HN 0.985 nan 8.190 nan 0.000 0.425 482 G N 1.708 110.503 108.800 -0.008 0.000 2.736 482 G HA2 0.337 4.298 3.960 0.003 0.000 0.229 482 G HA3 0.337 4.298 3.960 0.003 0.000 0.229 482 G C 0.511 175.421 174.900 0.018 0.000 1.380 482 G CA 0.419 45.523 45.100 0.006 0.000 1.040 482 G HN 0.700 nan 8.290 nan 0.000 0.568 483 D N -0.867 119.552 120.400 0.031 0.000 2.289 483 D HA -0.046 4.596 4.640 0.003 0.000 0.207 483 D C 2.071 178.401 176.300 0.051 0.000 0.966 483 D CA 0.909 54.937 54.000 0.046 0.000 0.868 483 D CB -0.241 40.597 40.800 0.064 0.000 0.943 483 D HN 0.193 nan 8.370 nan 0.000 0.514 484 S N 1.499 117.225 115.700 0.044 0.000 2.402 484 S HA -0.071 4.401 4.470 0.003 0.000 0.233 484 S C -0.864 173.762 174.600 0.042 0.000 1.030 484 S CA 1.312 59.542 58.200 0.050 0.000 1.003 484 S CB -0.856 62.371 63.200 0.044 0.000 0.813 484 S HN 0.454 nan 8.310 nan 0.000 0.477 485 P HA 0.319 nan 4.420 nan 0.000 0.268 485 P C -0.170 177.148 177.300 0.031 0.000 1.329 485 P CA 0.202 63.316 63.100 0.023 0.000 0.899 485 P CB -0.089 31.614 31.700 0.006 0.000 1.378 486 I N 0.870 121.466 120.570 0.043 0.000 2.354 486 I HA 0.179 4.350 4.170 0.003 0.000 0.292 486 I C 1.821 177.984 176.117 0.078 0.000 0.989 486 I CA -0.986 60.342 61.300 0.046 0.000 1.188 486 I CB 1.757 39.779 38.000 0.036 0.000 1.342 486 I HN -0.266 nan 8.210 nan 0.000 0.457 487 I N 4.583 125.207 120.570 0.090 0.000 2.353 487 I HA -0.105 4.067 4.170 0.003 0.000 0.248 487 I C 2.428 178.655 176.117 0.184 0.000 1.119 487 I CA 1.307 62.703 61.300 0.160 0.000 1.417 487 I CB -1.177 36.927 38.000 0.173 0.000 1.078 487 I HN 0.787 nan 8.210 nan 0.000 0.421 488 G N 0.368 109.208 108.800 0.066 0.000 2.470 488 G HA2 -0.057 3.904 3.960 0.003 0.000 0.220 488 G HA3 -0.057 3.904 3.960 0.003 0.000 0.220 488 G C 1.637 176.575 174.900 0.063 0.000 1.121 488 G CA 1.034 46.123 45.100 -0.018 0.000 0.766 488 G HN 0.505 nan 8.290 nan 0.000 0.553 489 A N 0.297 123.175 122.820 0.097 0.000 2.134 489 A HA 0.524 4.845 4.320 0.003 0.000 0.223 489 A C 2.562 180.240 177.584 0.158 0.000 1.738 489 A CA 1.268 53.375 52.037 0.117 0.000 0.722 489 A CB -0.846 18.203 19.000 0.081 0.000 1.346 489 A HN 0.383 nan 8.150 nan 0.000 0.557 490 G N -1.215 107.663 108.800 0.130 0.000 2.484 490 G HA2 0.318 4.280 3.960 0.003 0.000 0.218 490 G HA3 0.318 4.280 3.960 0.003 0.000 0.218 490 G C 0.201 175.192 174.900 0.151 0.000 1.130 490 G CA 1.386 46.565 45.100 0.131 0.000 0.784 490 G HN 0.627 nan 8.290 nan 0.000 0.543 491 L N -1.604 119.715 121.223 0.161 0.000 2.549 491 L HA 0.780 5.122 4.340 0.003 0.000 0.259 491 L C -2.287 174.724 176.870 0.234 0.000 0.934 491 L CA -1.104 53.829 54.840 0.155 0.000 0.865 491 L CB 2.275 44.389 42.059 0.093 0.000 1.352 491 L HN -0.036 nan 8.230 nan 0.000 0.410 492 F N 4.496 124.459 119.950 0.021 0.000 2.596 492 F HA 0.796 5.324 4.527 0.002 0.000 0.311 492 F C -1.626 174.142 175.800 -0.053 0.000 1.116 492 F CA -0.576 57.420 58.000 -0.006 0.000 0.957 492 F CB 2.035 41.059 39.000 0.040 0.000 1.250 492 F HN 0.254 nan 8.300 nan 0.000 0.444 493 V N 4.672 124.038 119.914 -0.912 0.000 2.588 493 V HA 0.489 4.610 4.120 0.003 0.000 0.304 493 V C -1.480 174.013 176.094 -1.003 0.000 1.042 493 V CA -0.657 61.246 62.300 -0.662 0.000 0.877 493 V CB 1.924 33.496 31.823 -0.418 0.000 0.996 493 V HN 0.673 nan 8.190 nan 0.000 0.425 494 D N 3.035 123.106 120.400 -0.548 0.000 2.788 494 D HA 0.249 4.890 4.640 0.003 0.000 0.247 494 D C 0.346 176.555 176.300 -0.151 0.000 1.236 494 D CA -0.444 53.323 54.000 -0.389 0.000 0.898 494 D CB 2.010 42.779 40.800 -0.052 0.000 1.401 494 D HN 0.411 nan 8.370 nan 0.000 0.549 495 N N 1.982 120.618 118.700 -0.108 0.000 2.459 495 N HA -0.095 4.646 4.740 0.003 0.000 0.181 495 N C 0.842 176.354 175.510 0.002 0.000 1.046 495 N CA 0.876 53.899 53.050 -0.045 0.000 0.904 495 N CB 0.387 38.859 38.487 -0.025 0.000 0.964 495 N HN 0.406 nan 8.380 nan 0.000 0.444 496 E N -0.827 119.393 120.200 0.034 0.000 2.478 496 E HA 0.099 4.451 4.350 0.003 0.000 0.194 496 E C 1.030 177.649 176.600 0.031 0.000 1.045 496 E CA 0.309 56.732 56.400 0.039 0.000 0.868 496 E CB 0.749 30.484 29.700 0.059 0.000 0.885 496 E HN 0.532 nan 8.360 nan 0.000 0.505 497 I N -1.281 119.304 120.570 0.024 0.000 3.669 497 I HA 0.292 4.464 4.170 0.003 0.000 0.255 497 I C 1.028 177.149 176.117 0.006 0.000 1.144 497 I CA 0.326 61.639 61.300 0.021 0.000 1.447 497 I CB 0.972 38.997 38.000 0.042 0.000 1.622 497 I HN 0.039 nan 8.210 nan 0.000 0.435 498 G N 0.578 109.373 108.800 -0.009 0.000 2.315 498 G HA2 0.628 4.590 3.960 0.003 0.000 0.294 498 G HA3 0.628 4.590 3.960 0.003 0.000 0.294 498 G C -2.172 172.707 174.900 -0.036 0.000 1.300 498 G CA 0.052 45.145 45.100 -0.011 0.000 0.843 498 G HN 0.403 nan 8.290 nan 0.000 0.527 499 A N -1.215 121.593 122.820 -0.019 0.000 2.498 499 A HA 1.119 5.441 4.320 0.003 0.000 0.298 499 A C -0.150 177.447 177.584 0.022 0.000 1.075 499 A CA 0.272 52.293 52.037 -0.027 0.000 0.714 499 A CB 1.658 20.636 19.000 -0.037 0.000 1.299 499 A HN 2.561 nan 8.150 nan 0.000 0.407 500 A N 0.553 123.405 122.820 0.053 0.000 2.549 500 A HA 0.917 5.239 4.320 0.003 0.000 0.297 500 A C -0.363 177.297 177.584 0.127 0.000 1.061 500 A CA -0.108 51.977 52.037 0.081 0.000 0.690 500 A CB 1.364 20.395 19.000 0.052 0.000 1.287 500 A HN 1.542 nan 8.150 nan 0.000 0.402 501 T N -0.371 114.275 114.554 0.154 0.000 2.916 501 T HA 0.863 5.215 4.350 0.003 0.000 0.292 501 T C -0.165 174.660 174.700 0.210 0.000 1.055 501 T CA -0.125 62.074 62.100 0.166 0.000 1.009 501 T CB 1.833 70.776 68.868 0.125 0.000 1.118 501 T HN 1.829 nan 8.240 nan 0.000 0.497 502 A N 0.732 123.646 122.820 0.156 0.000 2.356 502 A HA 0.868 5.190 4.320 0.003 0.000 0.323 502 A C -0.094 177.441 177.584 -0.080 0.000 1.119 502 A CA -0.780 51.248 52.037 -0.014 0.000 0.790 502 A CB 1.823 20.846 19.000 0.038 0.000 1.273 502 A HN 0.849 nan 8.150 nan 0.000 0.452 503 T N -0.353 114.031 114.554 -0.283 0.000 2.924 503 T HA 0.761 5.113 4.350 0.003 0.000 0.291 503 T C 0.238 174.820 174.700 -0.197 0.000 1.045 503 T CA 0.946 62.948 62.100 -0.163 0.000 1.015 503 T CB 1.210 69.835 68.868 -0.405 0.000 1.103 503 T HN 2.572 nan 8.240 nan 0.000 0.496 504 G N 2.028 110.834 108.800 0.009 0.000 2.396 504 G HA2 -0.048 3.913 3.960 0.003 0.000 0.254 504 G HA3 -0.048 3.913 3.960 0.003 0.000 0.254 504 G C -1.333 173.561 174.900 -0.010 0.000 1.248 504 G CA -0.799 44.310 45.100 0.014 0.000 1.033 504 G HN 0.951 nan 8.290 nan 0.000 0.502 505 H N 1.284 120.345 119.070 -0.014 0.000 3.082 505 H HA 0.390 4.948 4.556 0.002 0.000 0.275 505 H C 1.796 177.121 175.328 -0.005 0.000 1.032 505 H CA 1.388 57.434 56.048 -0.003 0.000 1.477 505 H CB 0.915 30.675 29.762 -0.002 0.000 1.520 505 H HN 1.030 nan 8.280 nan 0.000 0.521 506 G N 3.449 112.279 108.800 0.050 0.000 2.649 506 G HA2 -0.421 3.540 3.960 0.003 0.000 0.220 506 G HA3 -0.421 3.540 3.960 0.003 0.000 0.220 506 G C 1.537 176.470 174.900 0.056 0.000 1.189 506 G CA 1.249 46.373 45.100 0.041 0.000 0.777 506 G HN 0.561 nan 8.290 nan 0.000 0.602 507 E N 0.517 120.757 120.200 0.066 0.000 2.114 507 E HA -0.110 4.242 4.350 0.003 0.000 0.199 507 E C 2.585 179.219 176.600 0.057 0.000 1.008 507 E CA 1.440 57.874 56.400 0.057 0.000 0.810 507 E CB -0.094 29.643 29.700 0.062 0.000 0.739 507 E HN 0.464 nan 8.360 nan 0.000 0.456 508 E N -0.234 120.008 120.200 0.070 0.000 2.158 508 E HA -0.040 4.311 4.350 0.003 0.000 0.191 508 E C 2.193 178.834 176.600 0.068 0.000 0.982 508 E CA 0.516 56.949 56.400 0.056 0.000 0.823 508 E CB -0.119 29.606 29.700 0.042 0.000 0.766 508 E HN 0.166 nan 8.360 nan 0.000 0.468 509 V N 1.484 121.440 119.914 0.070 0.000 2.548 509 V HA -0.159 3.963 4.120 0.003 0.000 0.249 509 V C 2.324 178.476 176.094 0.098 0.000 1.055 509 V CA 0.984 63.344 62.300 0.101 0.000 1.065 509 V CB -0.394 31.478 31.823 0.082 0.000 0.681 509 V HN 0.167 nan 8.190 nan 0.000 0.462 510 I N 0.159 120.769 120.570 0.067 0.000 2.202 510 I HA -0.247 3.924 4.170 0.003 0.000 0.242 510 I C 2.743 178.885 176.117 0.042 0.000 1.091 510 I CA 1.812 63.142 61.300 0.050 0.000 1.368 510 I CB -0.467 37.554 38.000 0.035 0.000 1.058 510 I HN 0.237 nan 8.210 nan 0.000 0.410 511 R N 1.066 121.591 120.500 0.042 0.000 2.117 511 R HA -0.205 4.136 4.340 0.003 0.000 0.243 511 R C 1.909 178.230 176.300 0.036 0.000 1.143 511 R CA 2.219 58.339 56.100 0.034 0.000 0.968 511 R CB -0.350 29.970 30.300 0.033 0.000 0.863 511 R HN 0.483 nan 8.270 nan 0.000 0.444 512 T N -2.544 112.044 114.554 0.057 0.000 3.105 512 T HA 0.181 4.532 4.350 0.003 0.000 0.253 512 T C 0.617 175.348 174.700 0.052 0.000 1.047 512 T CA 0.201 62.336 62.100 0.058 0.000 0.944 512 T CB 0.346 69.268 68.868 0.090 0.000 1.016 512 T HN 0.048 nan 8.240 nan 0.000 0.544 513 V N 1.170 121.114 119.914 0.049 0.000 5.359 513 V HA -0.273 3.849 4.120 0.003 0.000 0.278 513 V C 2.024 178.146 176.094 0.047 0.000 0.622 513 V CA 0.589 62.912 62.300 0.038 0.000 0.649 513 V CB -2.731 29.090 31.823 -0.003 0.000 0.408 513 V HN 0.712 nan 8.190 nan 0.000 0.918 514 G N 0.017 108.889 108.800 0.120 0.000 2.469 514 G HA2 -0.272 3.689 3.960 0.003 0.000 0.219 514 G HA3 -0.272 3.689 3.960 0.003 0.000 0.219 514 G C 1.276 176.062 174.900 -0.191 0.000 1.150 514 G CA 1.527 46.690 45.100 0.105 0.000 0.763 514 G HN 0.593 nan 8.290 nan 0.000 0.561 515 T N -0.910 113.653 114.554 0.014 0.000 3.014 515 T HA -0.001 4.351 4.350 0.003 0.000 0.263 515 T C 2.004 176.678 174.700 -0.043 0.000 1.078 515 T CA 1.163 63.247 62.100 -0.027 0.000 1.135 515 T CB -0.156 68.832 68.868 0.201 0.000 0.895 515 T HN 0.523 nan 8.240 nan 0.000 0.480 516 H N 0.508 119.469 119.070 -0.181 0.000 2.389 516 H HA 0.080 4.638 4.556 0.003 0.000 0.299 516 H C 1.958 177.114 175.328 -0.286 0.000 1.081 516 H CA 1.196 56.983 56.048 -0.436 0.000 1.345 516 H CB -0.295 29.120 29.762 -0.579 0.000 1.393 516 H HN 0.239 nan 8.280 nan 0.000 0.520 517 L N -0.259 120.823 121.223 -0.235 0.000 2.056 517 L HA -0.088 4.254 4.340 0.003 0.000 0.207 517 L C 2.122 178.814 176.870 -0.296 0.000 1.078 517 L CA 1.219 55.907 54.840 -0.253 0.000 0.749 517 L CB -0.669 41.280 42.059 -0.183 0.000 0.901 517 L HN 0.211 nan 8.230 nan 0.000 0.433 518 V N -1.038 118.661 119.914 -0.358 0.000 2.261 518 V HA -0.286 3.835 4.120 0.003 0.000 0.246 518 V C 2.490 178.466 176.094 -0.197 0.000 1.047 518 V CA 1.830 63.931 62.300 -0.331 0.000 1.015 518 V CB -0.511 31.061 31.823 -0.418 0.000 0.642 518 V HN 0.346 nan 8.190 nan 0.000 0.446 519 V N -0.091 119.738 119.914 -0.141 0.000 2.515 519 V HA -0.217 3.904 4.120 0.003 0.000 0.250 519 V C 2.506 178.527 176.094 -0.122 0.000 1.058 519 V CA 2.087 64.354 62.300 -0.056 0.000 1.064 519 V CB -0.559 31.358 31.823 0.156 0.000 0.675 519 V HN 0.606 nan 8.190 nan 0.000 0.461 520 E N 0.266 120.310 120.200 -0.260 0.000 2.208 520 E HA -0.118 4.233 4.350 0.003 0.000 0.193 520 E C 1.958 178.472 176.600 -0.143 0.000 0.988 520 E CA 1.097 57.360 56.400 -0.227 0.000 0.828 520 E CB -0.252 29.256 29.700 -0.321 0.000 0.763 520 E HN 0.582 nan 8.360 nan 0.000 0.478 521 L N -0.448 120.687 121.223 -0.147 0.000 2.179 521 L HA -0.028 4.314 4.340 0.003 0.000 0.208 521 L C 2.466 179.284 176.870 -0.087 0.000 1.096 521 L CA 0.797 55.569 54.840 -0.113 0.000 0.779 521 L CB -0.338 41.644 42.059 -0.129 0.000 0.922 521 L HN 0.220 nan 8.230 nan 0.000 0.443 522 M N -0.334 119.218 119.600 -0.080 0.000 2.213 522 M HA -0.191 4.290 4.480 0.003 0.000 0.263 522 M C 1.947 178.226 176.300 -0.035 0.000 1.062 522 M CA 1.403 56.673 55.300 -0.051 0.000 1.105 522 M CB -0.523 32.056 32.600 -0.037 0.000 1.385 522 M HN 0.255 nan 8.290 nan 0.000 0.417 523 N N 0.810 119.489 118.700 -0.036 0.000 2.223 523 N HA -0.159 4.582 4.740 0.003 0.000 0.185 523 N C 1.296 176.791 175.510 -0.024 0.000 1.016 523 N CA 1.367 54.405 53.050 -0.019 0.000 0.863 523 N CB -0.039 38.438 38.487 -0.016 0.000 0.983 523 N HN 0.419 nan 8.380 nan 0.000 0.429 524 Q N -1.349 118.427 119.800 -0.039 0.000 2.482 524 Q HA 0.198 4.539 4.340 0.003 0.000 0.209 524 Q C 0.592 176.573 176.000 -0.033 0.000 0.961 524 Q CA 0.509 56.291 55.803 -0.035 0.000 0.945 524 Q CB 0.257 28.968 28.738 -0.045 0.000 1.012 524 Q HN 0.526 nan 8.270 nan 0.000 0.515 525 G N 0.911 109.692 108.800 -0.031 0.000 2.184 525 G HA2 -0.238 3.723 3.960 0.003 0.000 0.206 525 G HA3 -0.238 3.723 3.960 0.003 0.000 0.206 525 G C 0.051 174.930 174.900 -0.035 0.000 0.995 525 G CA -0.539 44.544 45.100 -0.028 0.000 0.651 525 G HN 0.193 nan 8.290 nan 0.000 0.511 526 R N 1.932 122.404 120.500 -0.046 0.000 2.590 526 R HA 0.484 4.826 4.340 0.003 0.000 0.274 526 R C 1.469 177.740 176.300 -0.048 0.000 1.061 526 R CA 0.770 56.837 56.100 -0.054 0.000 1.081 526 R CB 0.414 30.671 30.300 -0.071 0.000 0.984 526 R HN 0.413 nan 8.270 nan 0.000 0.448 527 T N 1.050 115.575 114.554 -0.049 0.000 2.855 527 T HA 0.077 4.429 4.350 0.003 0.000 0.314 527 T C -1.681 172.990 174.700 -0.048 0.000 1.077 527 T CA -1.459 60.615 62.100 -0.044 0.000 1.095 527 T CB 0.858 69.697 68.868 -0.049 0.000 0.987 527 T HN 0.349 nan 8.240 nan 0.000 0.546 528 P HA -0.222 nan 4.420 nan 0.000 0.217 528 P C 1.773 179.053 177.300 -0.034 0.000 1.158 528 P CA 1.393 64.477 63.100 -0.028 0.000 0.887 528 P CB 0.035 31.735 31.700 -0.001 0.000 0.792 529 Q N 0.135 119.912 119.800 -0.039 0.000 2.020 529 Q HA -0.212 4.129 4.340 0.003 0.000 0.202 529 Q C 2.246 178.210 176.000 -0.060 0.000 0.982 529 Q CA 1.950 57.739 55.803 -0.023 0.000 0.838 529 Q CB -1.184 27.535 28.738 -0.032 0.000 0.899 529 Q HN 0.261 nan 8.270 nan 0.000 0.423 530 Q N -0.309 119.442 119.800 -0.081 0.000 2.077 530 Q HA -0.171 4.171 4.340 0.003 0.000 0.206 530 Q C 2.088 178.011 176.000 -0.129 0.000 0.989 530 Q CA 1.803 57.539 55.803 -0.113 0.000 0.853 530 Q CB -0.433 28.251 28.738 -0.089 0.000 0.907 530 Q HN 0.530 nan 8.270 nan 0.000 0.418 531 A N 0.243 122.999 122.820 -0.107 0.000 1.883 531 A HA -0.225 4.096 4.320 0.003 0.000 0.217 531 A C 2.343 179.835 177.584 -0.152 0.000 1.186 531 A CA 1.521 53.481 52.037 -0.127 0.000 0.624 531 A CB -1.063 17.868 19.000 -0.116 0.000 0.822 531 A HN 0.534 nan 8.150 nan 0.000 0.444 532 C N -0.906 118.334 119.300 -0.100 0.000 2.432 532 C HA -0.068 4.394 4.460 0.003 0.000 0.277 532 C C 2.704 177.686 174.990 -0.015 0.000 1.249 532 C CA 1.345 60.351 59.018 -0.021 0.000 1.725 532 C CB -1.016 26.801 27.740 0.127 0.000 2.028 532 C HN 0.727 nan 8.230 nan 0.000 0.477 533 K N 0.936 121.208 120.400 -0.213 0.000 2.032 533 K HA -0.227 4.095 4.320 0.003 0.000 0.209 533 K C 2.129 178.527 176.600 -0.337 0.000 1.048 533 K CA 1.816 57.727 56.287 -0.627 0.000 0.927 533 K CB -0.290 31.698 32.500 -0.853 0.000 0.712 533 K HN 0.581 nan 8.250 nan 0.000 0.441 534 E N -0.264 119.803 120.200 -0.222 0.000 2.106 534 E HA -0.185 4.167 4.350 0.003 0.000 0.192 534 E C 1.733 178.272 176.600 -0.101 0.000 0.984 534 E CA 0.944 57.256 56.400 -0.147 0.000 0.806 534 E CB -0.086 29.536 29.700 -0.129 0.000 0.750 534 E HN 0.421 nan 8.360 nan 0.000 0.458 535 A N 0.546 123.296 122.820 -0.117 0.000 1.877 535 A HA -0.144 4.178 4.320 0.003 0.000 0.216 535 A C 2.425 180.047 177.584 0.064 0.000 1.186 535 A CA 1.461 53.433 52.037 -0.108 0.000 0.620 535 A CB -0.822 17.964 19.000 -0.356 0.000 0.822 535 A HN 0.233 nan 8.150 nan 0.000 0.443 536 V N 0.206 120.228 119.914 0.180 0.000 2.332 536 V HA -0.283 3.838 4.120 0.003 0.000 0.248 536 V C 2.423 178.601 176.094 0.140 0.000 1.055 536 V CA 2.411 64.866 62.300 0.259 0.000 1.038 536 V CB -0.792 31.257 31.823 0.376 0.000 0.651 536 V HN 0.662 nan 8.190 nan 0.000 0.450 537 E N -0.601 119.634 120.200 0.057 0.000 2.153 537 E HA -0.201 4.150 4.350 0.003 0.000 0.194 537 E C 2.461 179.076 176.600 0.025 0.000 0.988 537 E CA 0.898 57.316 56.400 0.030 0.000 0.811 537 E CB -0.128 29.554 29.700 -0.029 0.000 0.746 537 E HN 0.525 nan 8.360 nan 0.000 0.466 538 R N 0.297 120.807 120.500 0.017 0.000 2.075 538 R HA -0.046 4.296 4.340 0.003 0.000 0.232 538 R C 2.365 178.686 176.300 0.035 0.000 1.126 538 R CA 0.925 57.033 56.100 0.013 0.000 0.963 538 R CB -0.168 30.130 30.300 -0.004 0.000 0.858 538 R HN 0.199 nan 8.270 nan 0.000 0.435 539 I N 0.261 120.871 120.570 0.066 0.000 2.252 539 I HA -0.247 3.924 4.170 0.003 0.000 0.245 539 I C 2.250 178.399 176.117 0.054 0.000 1.102 539 I CA 1.018 62.363 61.300 0.074 0.000 1.385 539 I CB -0.263 37.809 38.000 0.121 0.000 1.064 539 I HN -0.025 nan 8.210 nan 0.000 0.414 540 V N 1.182 121.131 119.914 0.059 0.000 2.287 540 V HA -0.289 3.833 4.120 0.003 0.000 0.248 540 V C 2.543 178.657 176.094 0.033 0.000 1.053 540 V CA 1.729 64.058 62.300 0.049 0.000 1.027 540 V CB -0.673 31.188 31.823 0.064 0.000 0.646 540 V HN 0.374 nan 8.190 nan 0.000 0.447 541 K N -0.229 120.188 120.400 0.028 0.000 2.097 541 K HA -0.031 4.291 4.320 0.003 0.000 0.206 541 K C 1.962 178.571 176.600 0.016 0.000 1.049 541 K CA 1.451 57.749 56.287 0.018 0.000 0.933 541 K CB -0.557 31.950 32.500 0.011 0.000 0.717 541 K HN 0.443 nan 8.250 nan 0.000 0.442 542 I N 1.045 121.626 120.570 0.018 0.000 2.286 542 I HA -0.204 3.967 4.170 0.003 0.000 0.245 542 I C 2.370 178.495 176.117 0.013 0.000 1.104 542 I CA 0.747 62.056 61.300 0.016 0.000 1.397 542 I CB -0.341 37.670 38.000 0.020 0.000 1.072 542 I HN -0.077 nan 8.210 nan 0.000 0.417 543 V N -0.325 119.598 119.914 0.013 0.000 2.515 543 V HA -0.250 3.872 4.120 0.003 0.000 0.250 543 V C 2.020 178.117 176.094 0.006 0.000 1.058 543 V CA 2.323 64.626 62.300 0.005 0.000 1.064 543 V CB -0.878 30.942 31.823 -0.004 0.000 0.675 543 V HN 0.549 nan 8.190 nan 0.000 0.461 544 N N 0.749 119.455 118.700 0.010 0.000 2.142 544 N HA -0.209 4.533 4.740 0.003 0.000 0.186 544 N C 2.099 177.614 175.510 0.008 0.000 1.023 544 N CA 1.763 54.818 53.050 0.010 0.000 0.852 544 N CB -0.201 38.294 38.487 0.013 0.000 0.998 544 N HN 0.547 nan 8.380 nan 0.000 0.424 545 R N 0.415 120.920 120.500 0.008 0.000 2.152 545 R HA -0.002 4.339 4.340 0.003 0.000 0.232 545 R C 1.659 177.962 176.300 0.006 0.000 1.117 545 R CA 0.758 56.862 56.100 0.007 0.000 0.981 545 R CB -0.136 30.168 30.300 0.006 0.000 0.870 545 R HN 0.294 nan 8.270 nan 0.000 0.451 546 R N 0.086 120.589 120.500 0.006 0.000 2.319 546 R HA 0.048 4.389 4.340 0.003 0.000 0.204 546 R C 0.772 177.074 176.300 0.004 0.000 0.954 546 R CA 0.489 56.592 56.100 0.005 0.000 1.066 546 R CB 0.312 30.614 30.300 0.004 0.000 0.991 546 R HN 0.333 nan 8.270 nan 0.000 0.486 547 G N 2.007 110.810 108.800 0.004 0.000 2.225 547 G HA2 -0.282 3.680 3.960 0.003 0.000 0.267 547 G HA3 -0.282 3.680 3.960 0.003 0.000 0.267 547 G C -0.081 174.821 174.900 0.002 0.000 1.024 547 G CA 0.443 45.546 45.100 0.004 0.000 0.784 547 G HN 0.130 nan 8.290 nan 0.000 0.507 548 K N -0.271 120.128 120.400 -0.000 0.000 2.210 548 K HA 0.429 4.751 4.320 0.003 0.000 0.236 548 K C -0.153 176.443 176.600 -0.007 0.000 1.016 548 K CA -1.074 55.210 56.287 -0.006 0.000 0.913 548 K CB 0.818 33.310 32.500 -0.014 0.000 1.141 548 K HN 0.151 nan 8.250 nan 0.000 0.462 549 N N 1.722 120.414 118.700 -0.013 0.000 2.417 549 N HA 0.066 4.808 4.740 0.003 0.000 0.274 549 N C 0.642 176.142 175.510 -0.016 0.000 0.987 549 N CA -0.192 52.853 53.050 -0.008 0.000 0.912 549 N CB 1.085 39.569 38.487 -0.005 0.000 1.177 549 N HN 0.323 nan 8.380 nan 0.000 0.490 550 L N 4.546 125.767 121.223 -0.005 0.000 2.189 550 L HA -0.104 4.237 4.340 0.003 0.000 0.214 550 L C 2.091 178.954 176.870 -0.011 0.000 1.097 550 L CA 1.687 56.524 54.840 -0.004 0.000 0.764 550 L CB -0.338 41.732 42.059 0.019 0.000 0.900 550 L HN 0.567 nan 8.230 nan 0.000 0.436 551 K N -0.360 120.036 120.400 -0.005 0.000 2.283 551 K HA -0.124 4.198 4.320 0.003 0.000 0.202 551 K C 1.248 177.839 176.600 -0.015 0.000 1.048 551 K CA 1.157 57.441 56.287 -0.003 0.000 0.948 551 K CB -0.175 32.328 32.500 0.004 0.000 0.742 551 K HN 0.338 nan 8.250 nan 0.000 0.458 552 D N -0.250 120.126 120.400 -0.040 0.000 2.336 552 D HA 0.074 4.716 4.640 0.003 0.000 0.229 552 D C -0.340 175.826 176.300 -0.223 0.000 1.061 552 D CA 0.496 54.451 54.000 -0.075 0.000 0.875 552 D CB 0.169 40.932 40.800 -0.062 0.000 0.904 552 D HN 0.170 nan 8.370 nan 0.000 0.525 553 I N 0.036 120.474 120.570 -0.221 0.000 2.769 553 I HA 0.179 4.351 4.170 0.003 0.000 0.298 553 I C -0.744 175.335 176.117 -0.064 0.000 1.128 553 I CA -0.822 60.244 61.300 -0.391 0.000 1.031 553 I CB 2.656 40.507 38.000 -0.248 0.000 1.235 553 I HN -0.401 nan 8.210 nan 0.000 0.423 554 Q N 4.689 124.588 119.800 0.166 0.000 2.290 554 Q HA 0.720 5.062 4.340 0.003 0.000 0.269 554 Q C -2.150 173.892 176.000 0.070 0.000 1.016 554 Q CA -0.476 55.406 55.803 0.132 0.000 0.754 554 Q CB 1.977 30.833 28.738 0.197 0.000 1.247 554 Q HN 0.451 nan 8.270 nan 0.000 0.451 555 V N 3.161 123.009 119.914 -0.111 0.000 2.531 555 V HA 0.999 5.120 4.120 0.003 0.000 0.301 555 V C 0.027 175.814 176.094 -0.512 0.000 1.034 555 V CA -0.121 61.998 62.300 -0.302 0.000 0.865 555 V CB 1.865 33.545 31.823 -0.238 0.000 0.995 555 V HN 0.814 nan 8.190 nan 0.000 0.424 556 G N 2.892 111.187 108.800 -0.841 0.000 2.672 556 G HA2 0.825 4.787 3.960 0.003 0.000 0.292 556 G HA3 0.825 4.787 3.960 0.003 0.000 0.292 556 G C -1.896 172.363 174.900 -1.069 0.000 1.375 556 G CA -0.482 44.047 45.100 -0.951 0.000 0.890 556 G HN 0.345 nan 8.290 nan 0.000 0.476 557 F N -0.292 119.484 119.950 -0.290 0.000 2.599 557 F HA 0.653 5.181 4.527 0.002 0.000 0.311 557 F C 0.336 176.060 175.800 -0.126 0.000 1.076 557 F CA -0.971 56.936 58.000 -0.154 0.000 0.937 557 F CB 2.357 41.315 39.000 -0.071 0.000 1.282 557 F HN 0.541 nan 8.300 nan 0.000 0.460 558 I N 0.446 121.076 120.570 0.100 0.000 2.603 558 I HA 1.012 5.184 4.170 0.003 0.000 0.300 558 I C -0.996 175.134 176.117 0.021 0.000 1.017 558 I CA -0.888 60.382 61.300 -0.050 0.000 1.098 558 I CB 1.968 39.878 38.000 -0.150 0.000 1.279 558 I HN 0.639 nan 8.210 nan 0.000 0.437 559 A N 5.037 127.858 122.820 0.002 0.000 2.539 559 A HA 0.893 5.214 4.320 0.003 0.000 0.296 559 A C -1.774 175.848 177.584 0.063 0.000 1.073 559 A CA -0.576 51.479 52.037 0.031 0.000 0.700 559 A CB 2.065 21.071 19.000 0.010 0.000 1.296 559 A HN 0.696 nan 8.150 nan 0.000 0.405 560 L N 1.742 123.000 121.223 0.058 0.000 2.431 560 L HA 0.624 4.965 4.340 0.003 0.000 0.266 560 L C -0.565 176.335 176.870 0.051 0.000 0.978 560 L CA -0.327 54.563 54.840 0.084 0.000 0.822 560 L CB 2.090 44.195 42.059 0.075 0.000 1.310 560 L HN 1.005 nan 8.230 nan 0.000 0.409 561 N N 2.173 120.906 118.700 0.055 0.000 2.741 561 N HA 0.384 5.126 4.740 0.003 0.000 0.310 561 N C 0.220 175.751 175.510 0.035 0.000 1.295 561 N CA -0.580 52.488 53.050 0.031 0.000 0.893 561 N CB 0.499 38.999 38.487 0.022 0.000 1.247 561 N HN 0.259 nan 8.380 nan 0.000 0.596 562 K N -0.252 120.162 120.400 0.024 0.000 2.280 562 K HA -0.048 4.274 4.320 0.003 0.000 0.202 562 K C 0.413 177.032 176.600 0.032 0.000 1.047 562 K CA 1.145 57.446 56.287 0.023 0.000 0.942 562 K CB -0.353 32.157 32.500 0.017 0.000 0.739 562 K HN 0.588 nan 8.250 nan 0.000 0.457 563 K N -0.731 119.691 120.400 0.037 0.000 2.417 563 K HA 0.173 4.494 4.320 0.003 0.000 0.196 563 K C 0.862 177.502 176.600 0.067 0.000 1.023 563 K CA 0.551 56.864 56.287 0.043 0.000 1.122 563 K CB 0.229 32.750 32.500 0.035 0.000 0.850 563 K HN 0.180 nan 8.250 nan 0.000 0.521 564 G N 0.967 109.816 108.800 0.081 0.000 2.143 564 G HA2 -0.298 3.663 3.960 0.003 0.000 0.249 564 G HA3 -0.298 3.663 3.960 0.003 0.000 0.249 564 G C -0.552 174.458 174.900 0.183 0.000 0.981 564 G CA -0.172 45.002 45.100 0.123 0.000 0.665 564 G HN 0.404 nan 8.290 nan 0.000 0.528 565 E N -0.405 119.877 120.200 0.136 0.000 2.343 565 E HA 0.587 4.939 4.350 0.003 0.000 0.269 565 E C 0.028 176.735 176.600 0.178 0.000 1.047 565 E CA -0.423 56.047 56.400 0.116 0.000 0.874 565 E CB 0.725 30.441 29.700 0.027 0.000 1.033 565 E HN 0.672 nan 8.360 nan 0.000 0.409 566 Y N -0.971 119.352 120.300 0.039 0.000 2.609 566 Y HA 0.824 5.376 4.550 0.002 0.000 0.342 566 Y C -0.210 175.699 175.900 0.016 0.000 1.058 566 Y CA -1.007 57.107 58.100 0.024 0.000 1.055 566 Y CB 1.678 40.169 38.460 0.052 0.000 1.292 566 Y HN 0.565 nan 8.280 nan 0.000 0.476 567 G N -0.082 108.766 108.800 0.080 0.000 2.600 567 G HA2 0.826 4.788 3.960 0.003 0.000 0.293 567 G HA3 0.826 4.788 3.960 0.003 0.000 0.293 567 G C -2.080 172.785 174.900 -0.058 0.000 1.408 567 G CA -0.494 44.601 45.100 -0.008 0.000 0.782 567 G HN 1.556 nan 8.290 nan 0.000 0.482 568 A N -1.138 121.684 122.820 0.004 0.000 2.586 568 A HA 0.861 5.182 4.320 0.003 0.000 0.291 568 A C -2.056 175.676 177.584 0.246 0.000 1.062 568 A CA -0.528 51.515 52.037 0.010 0.000 0.666 568 A CB 1.373 20.213 19.000 -0.267 0.000 1.281 568 A HN 2.139 nan 8.150 nan 0.000 0.421 569 Y N -0.992 119.355 120.300 0.077 0.000 2.638 569 Y HA 0.483 5.035 4.550 0.003 0.000 0.334 569 Y C -0.290 175.614 175.900 0.007 0.000 1.182 569 Y CA -0.010 58.142 58.100 0.087 0.000 1.102 569 Y CB 1.302 39.809 38.460 0.077 0.000 1.343 569 Y HN 1.707 nan 8.280 nan 0.000 0.463 570 C N 2.135 121.314 119.300 -0.202 0.000 3.292 570 C HA 0.608 5.069 4.460 0.003 0.000 0.369 570 C C 0.784 175.738 174.990 -0.061 0.000 1.664 570 C CA -0.845 58.081 59.018 -0.154 0.000 1.204 570 C CB 0.744 28.304 27.740 -0.300 0.000 1.978 570 C HN 0.908 nan 8.230 nan 0.000 0.435 571 I N 0.481 121.029 120.570 -0.037 0.000 2.364 571 I HA 0.009 4.181 4.170 0.003 0.000 0.241 571 I C 0.943 177.097 176.117 0.062 0.000 1.082 571 I CA 1.192 62.514 61.300 0.036 0.000 1.401 571 I CB -0.270 37.734 38.000 0.006 0.000 1.126 571 I HN 0.661 nan 8.210 nan 0.000 0.429 572 Q N 0.955 120.762 119.800 0.012 0.000 2.345 572 Q HA 0.178 4.519 4.340 0.003 0.000 0.268 572 Q C -0.779 175.132 176.000 -0.148 0.000 1.054 572 Q CA -0.770 55.004 55.803 -0.048 0.000 0.835 572 Q CB 2.217 30.938 28.738 -0.029 0.000 1.339 572 Q HN 0.122 nan 8.270 nan 0.000 0.447 573 D N 0.054 120.134 120.400 -0.532 0.000 2.548 573 D HA -0.059 4.583 4.640 0.003 0.000 0.231 573 D C 0.670 176.832 176.300 -0.229 0.000 1.142 573 D CA 2.183 55.727 54.000 -0.759 0.000 0.866 573 D CB 0.523 40.728 40.800 -0.991 0.000 1.190 573 D HN 0.830 nan 8.370 nan 0.000 0.469 574 G N 2.903 111.638 108.800 -0.109 0.000 2.179 574 G HA2 -0.259 3.703 3.960 0.003 0.000 0.220 574 G HA3 -0.259 3.703 3.960 0.003 0.000 0.220 574 G C 0.141 175.152 174.900 0.185 0.000 0.990 574 G CA 0.080 45.201 45.100 0.036 0.000 0.646 574 G HN 0.536 nan 8.290 nan 0.000 0.517 575 F N 2.281 122.212 119.950 -0.031 0.000 2.404 575 F HA 0.699 5.227 4.527 0.002 0.000 0.345 575 F C 0.281 176.013 175.800 -0.113 0.000 1.110 575 F CA -0.597 57.272 58.000 -0.218 0.000 1.130 575 F CB 0.679 39.428 39.000 -0.420 0.000 1.129 575 F HN 0.179 nan 8.300 nan 0.000 0.500 576 N N 3.951 122.155 118.700 -0.827 0.000 3.091 576 N HA 0.741 5.482 4.740 0.003 0.000 0.329 576 N C -1.753 173.180 175.510 -0.961 0.000 1.430 576 N CA -0.665 51.983 53.050 -0.671 0.000 0.755 576 N CB 1.728 39.993 38.487 -0.368 0.000 1.626 576 N HN 0.502 nan 8.380 nan 0.000 0.614 577 F N -2.384 117.218 119.950 -0.579 0.000 2.719 577 F HA 0.823 5.352 4.527 0.004 0.000 0.309 577 F C -1.761 173.924 175.800 -0.190 0.000 1.138 577 F CA -1.440 56.322 58.000 -0.396 0.000 0.943 577 F CB 0.800 39.630 39.000 -0.282 0.000 1.304 577 F HN 0.440 nan 8.300 nan 0.000 0.445 578 A N 1.537 124.339 122.820 -0.029 0.000 2.317 578 A HA 0.821 5.142 4.320 0.003 0.000 0.327 578 A C -1.382 176.202 177.584 0.000 0.000 1.178 578 A CA -0.839 51.132 52.037 -0.110 0.000 0.817 578 A CB 1.322 20.277 19.000 -0.076 0.000 1.189 578 A HN 0.987 nan 8.150 nan 0.000 0.489 579 V N 3.482 123.317 119.914 -0.130 0.000 2.444 579 V HA 0.383 4.504 4.120 0.003 0.000 0.294 579 V C -0.695 175.279 176.094 -0.199 0.000 1.022 579 V CA -0.523 61.669 62.300 -0.180 0.000 0.850 579 V CB 1.296 32.903 31.823 -0.361 0.000 0.992 579 V HN 0.930 nan 8.190 nan 0.000 0.426 580 H N 4.336 123.250 119.070 -0.259 0.000 2.646 580 H HA 0.638 5.196 4.556 0.004 0.000 0.328 580 H C -0.938 174.098 175.328 -0.487 0.000 0.998 580 H CA -0.735 55.051 56.048 -0.437 0.000 1.225 580 H CB 1.832 31.305 29.762 -0.481 0.000 1.457 580 H HN 0.943 nan 8.280 nan 0.000 0.505 581 D N 1.589 121.857 120.400 -0.220 0.000 2.961 581 D HA 0.085 4.726 4.640 0.003 0.000 0.257 581 D C 0.594 176.818 176.300 -0.127 0.000 1.211 581 D CA -0.458 53.477 54.000 -0.108 0.000 1.066 581 D CB 0.587 41.413 40.800 0.042 0.000 1.291 581 D HN 0.326 nan 8.370 nan 0.000 0.629 582 Q N -0.871 119.021 119.800 0.153 0.000 2.435 582 Q HA 0.145 4.486 4.340 0.003 0.000 0.207 582 Q C 1.340 177.391 176.000 0.084 0.000 0.956 582 Q CA 0.845 56.772 55.803 0.207 0.000 0.917 582 Q CB 0.075 28.952 28.738 0.231 0.000 0.997 582 Q HN 0.333 nan 8.270 nan 0.000 0.497 583 K N -0.425 119.986 120.400 0.020 0.000 2.365 583 K HA 0.178 4.499 4.320 0.003 0.000 0.197 583 K C 0.540 177.088 176.600 -0.088 0.000 1.042 583 K CA 0.543 56.824 56.287 -0.011 0.000 0.987 583 K CB 0.501 32.999 32.500 -0.003 0.000 0.779 583 K HN 0.242 nan 8.250 nan 0.000 0.484 584 G N 1.069 109.747 108.800 -0.202 0.000 2.331 584 G HA2 -0.154 3.807 3.960 0.003 0.000 0.402 584 G HA3 -0.154 3.807 3.960 0.003 0.000 0.402 584 G C -1.867 172.588 174.900 -0.741 0.000 1.275 584 G CA -0.985 43.863 45.100 -0.421 0.000 1.003 584 G HN 0.104 nan 8.290 nan 0.000 0.500 585 N N 0.575 118.745 118.700 -0.884 0.000 2.399 585 N HA 0.764 5.506 4.740 0.003 0.000 0.295 585 N C 0.102 175.374 175.510 -0.396 0.000 1.048 585 N CA -0.527 52.041 53.050 -0.803 0.000 0.886 585 N CB 0.882 38.889 38.487 -0.800 0.000 1.185 585 N HN 0.884 nan 8.380 nan 0.000 0.487 586 R N 1.770 122.089 120.500 -0.301 0.000 2.663 586 R HA 0.428 4.770 4.340 0.003 0.000 0.267 586 R C -1.789 174.357 176.300 -0.257 0.000 1.038 586 R CA -0.935 55.026 56.100 -0.231 0.000 0.886 586 R CB 0.569 30.754 30.300 -0.191 0.000 1.249 586 R HN 0.313 nan 8.270 nan 0.000 0.463 587 L N 1.761 122.839 121.223 -0.242 0.000 2.265 587 L HA 0.406 4.748 4.340 0.003 0.000 0.288 587 L C -0.321 176.321 176.870 -0.380 0.000 1.058 587 L CA 0.300 54.951 54.840 -0.314 0.000 0.809 587 L CB 1.054 42.981 42.059 -0.220 0.000 1.179 587 L HN 0.662 nan 8.230 nan 0.000 0.429 588 E N 2.173 121.974 120.200 -0.665 0.000 2.281 588 E HA 0.584 4.935 4.350 0.003 0.000 0.262 588 E C -0.998 175.243 176.600 -0.598 0.000 0.933 588 E CA -0.864 55.166 56.400 -0.615 0.000 0.809 588 E CB 1.828 31.136 29.700 -0.653 0.000 1.242 588 E HN 0.437 nan 8.360 nan 0.000 0.418 589 T N 3.127 117.553 114.554 -0.214 0.000 2.864 589 T HA 0.340 4.692 4.350 0.003 0.000 0.299 589 T C -2.210 172.596 174.700 0.176 0.000 1.011 589 T CA -1.195 60.894 62.100 -0.018 0.000 0.975 589 T CB 1.212 70.082 68.868 0.003 0.000 0.962 589 T HN 0.340 nan 8.240 nan 0.000 0.448 590 P HA 0.383 nan 4.420 nan 0.000 0.279 590 P C 0.463 177.832 177.300 0.113 0.000 1.282 590 P CA -0.368 62.905 63.100 0.289 0.000 0.788 590 P CB 0.605 32.529 31.700 0.374 0.000 1.139 591 G N -0.476 108.301 108.800 -0.037 0.000 2.594 591 G HA2 0.459 4.421 3.960 0.003 0.000 0.243 591 G HA3 0.459 4.421 3.960 0.003 0.000 0.243 591 G C -0.668 173.750 174.900 -0.803 0.000 1.229 591 G CA -0.497 44.386 45.100 -0.362 0.000 0.843 591 G HN 0.502 nan 8.290 nan 0.000 0.578 592 F N -1.636 117.980 119.950 -0.558 0.000 2.588 592 F HA 0.727 5.254 4.527 -0.000 0.000 0.314 592 F C 0.687 176.334 175.800 -0.255 0.000 1.069 592 F CA -1.096 56.601 58.000 -0.505 0.000 0.931 592 F CB 1.656 40.535 39.000 -0.202 0.000 1.260 592 F HN 0.530 nan 8.300 nan 0.000 0.465 593 A N 1.908 124.788 122.820 0.100 0.000 1.984 593 A HA 0.257 4.578 4.320 0.003 0.000 0.214 593 A C 0.665 178.373 177.584 0.208 0.000 1.173 593 A CA 0.389 52.555 52.037 0.215 0.000 0.673 593 A CB -0.305 18.852 19.000 0.261 0.000 0.830 593 A HN 0.789 nan 8.150 nan 0.000 0.453 594 L N 0.000 121.373 121.223 0.250 0.000 2.949 594 L HA 0.000 4.342 4.340 0.003 0.000 0.249 594 L CA 0.000 54.960 54.840 0.200 0.000 0.813 594 L CB 0.000 42.126 42.059 0.111 0.000 0.961 594 L HN 0.000 nan 8.230 nan 0.000 0.502