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 1xkz_1_D DATA FIRST_RESID 338 DATA SEQUENCE NYKKPLHNDY QILDKSKIFG SNSGSFVMYS MKKDKYYIYN EKESRKRYSP DATA SEQUENCE NSTYKIYLAM FGLDRHIIND ENSRMSWNHK HYPFDAWNKE QDLNTAMQNS DATA SEQUENCE VNWYFERISD QIPKNYTATQ LKQLNYGNKN LGSYKSYWME DSLKISNLEQ DATA SEQUENCE VIVFKNMMEQ XNHFSKKAKN QLSSSLLIKK NEKYELYGKT GTGIVNGKYN DATA SEQUENCE NGWFVGYVIT NHDKYYFATH LSDGKPSGKN AELISEKILK EMGVL 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 338 N HA 0.000 nan 4.740 nan 0.000 0.220 338 N C 0.000 175.536 175.510 0.043 0.000 1.280 338 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 338 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 339 Y N 0.937 121.187 120.300 -0.084 0.000 2.436 339 Y HA 0.527 5.077 4.550 0.000 0.000 0.343 339 Y C 1.249 177.099 175.900 -0.084 0.000 1.008 339 Y CA 0.832 58.881 58.100 -0.084 0.000 1.241 339 Y CB 0.530 38.935 38.460 -0.092 0.000 1.153 339 Y HN 1.086 nan 8.280 nan 0.000 0.521 340 K N 3.745 123.901 120.400 -0.407 0.000 2.360 340 K HA 0.305 4.625 4.320 0.000 0.000 0.196 340 K C 0.917 177.194 176.600 -0.539 0.000 1.049 340 K CA 0.650 56.702 56.287 -0.393 0.000 1.049 340 K CB -0.721 31.658 32.500 -0.202 0.000 0.881 340 K HN 0.688 nan 8.250 nan 0.000 0.542 341 K N 3.519 123.413 120.400 -0.843 0.000 2.419 341 K HA 0.288 4.608 4.320 0.000 0.000 0.282 341 K C -2.157 174.148 176.600 -0.491 0.000 1.056 341 K CA -1.132 54.808 56.287 -0.579 0.000 1.035 341 K CB -0.780 31.454 32.500 -0.444 0.000 0.921 341 K HN 0.476 nan 8.250 nan 0.000 0.472 342 P HA 0.199 nan 4.420 nan 0.000 0.272 342 P C -0.379 176.810 177.300 -0.186 0.000 1.223 342 P CA -0.530 62.434 63.100 -0.226 0.000 0.784 342 P CB 0.564 32.180 31.700 -0.140 0.000 0.923 343 L N 1.463 122.557 121.223 -0.215 0.000 2.380 343 L HA 0.202 4.542 4.340 0.000 0.000 0.273 343 L C 2.278 179.129 176.870 -0.031 0.000 1.138 343 L CA 0.012 54.749 54.840 -0.171 0.000 0.832 343 L CB 0.187 42.059 42.059 -0.313 0.000 1.124 343 L HN 0.663 nan 8.230 nan 0.000 0.454 344 H N 2.124 121.210 119.070 0.026 0.000 2.553 344 H HA 0.128 4.684 4.556 0.000 0.000 0.276 344 H C 0.685 176.088 175.328 0.126 0.000 0.979 344 H CA 0.417 56.505 56.048 0.066 0.000 1.268 344 H CB -0.287 29.504 29.762 0.049 0.000 1.450 344 H HN 0.743 nan 8.280 nan 0.000 0.527 345 N N 0.642 119.454 118.700 0.188 0.000 2.447 345 N HA 0.208 4.948 4.740 0.000 0.000 0.271 345 N C -0.766 174.916 175.510 0.286 0.000 1.226 345 N CA -0.453 52.737 53.050 0.234 0.000 0.980 345 N CB 0.163 38.827 38.487 0.295 0.000 1.206 345 N HN 0.389 nan 8.380 nan 0.000 0.558 346 D N -1.196 119.327 120.400 0.205 0.000 2.443 346 D HA 0.128 4.768 4.640 0.000 0.000 0.239 346 D C -1.017 175.425 176.300 0.238 0.000 1.136 346 D CA 0.426 54.511 54.000 0.142 0.000 0.879 346 D CB 0.016 40.837 40.800 0.035 0.000 1.195 346 D HN 0.515 nan 8.370 nan 0.000 0.443 347 Y N -0.038 120.273 120.300 0.018 0.000 2.625 347 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 347 Y C -1.404 174.475 175.900 -0.035 0.000 1.123 347 Y CA -1.180 56.922 58.100 0.003 0.000 1.046 347 Y CB 1.090 39.612 38.460 0.104 0.000 1.299 347 Y HN 0.352 nan 8.280 nan 0.000 0.464 348 Q N 2.562 122.384 119.800 0.038 0.000 2.305 348 Q HA 0.560 4.900 4.340 0.000 0.000 0.271 348 Q C -1.839 174.309 176.000 0.246 0.000 1.046 348 Q CA -0.827 54.991 55.803 0.025 0.000 0.798 348 Q CB 2.182 30.939 28.738 0.032 0.000 1.286 348 Q HN 0.873 nan 8.270 nan 0.000 0.435 349 I N 5.345 126.040 120.570 0.207 0.000 2.325 349 I HA 0.237 4.407 4.170 0.000 0.000 0.291 349 I C -0.248 176.017 176.117 0.246 0.000 1.019 349 I CA -0.353 61.103 61.300 0.260 0.000 1.302 349 I CB 0.617 38.745 38.000 0.213 0.000 1.401 349 I HN 0.517 nan 8.210 nan 0.000 0.485 350 L N 5.417 126.832 121.223 0.319 0.000 2.365 350 L HA 0.508 4.848 4.340 0.000 0.000 0.267 350 L C -0.283 176.787 176.870 0.333 0.000 1.033 350 L CA -0.666 54.356 54.840 0.304 0.000 0.802 350 L CB 1.137 43.413 42.059 0.361 0.000 1.267 350 L HN 0.459 nan 8.230 nan 0.000 0.457 351 D N 0.614 121.143 120.400 0.215 0.000 2.420 351 D HA 0.201 4.841 4.640 0.000 0.000 0.255 351 D C -0.368 175.886 176.300 -0.076 0.000 1.185 351 D CA -0.364 53.739 54.000 0.170 0.000 0.904 351 D CB 0.865 41.739 40.800 0.124 0.000 1.102 351 D HN 0.245 nan 8.370 nan 0.000 0.534 352 K N 1.615 121.729 120.400 -0.476 0.000 2.576 352 K HA 0.084 4.405 4.320 0.000 0.000 0.209 352 K C 1.517 177.748 176.600 -0.614 0.000 1.049 352 K CA -0.027 55.951 56.287 -0.515 0.000 1.140 352 K CB 0.392 32.651 32.500 -0.403 0.000 0.871 352 K HN 0.391 nan 8.250 nan 0.000 0.479 353 S N 0.526 115.907 115.700 -0.531 0.000 2.383 353 S HA -0.233 4.237 4.470 0.000 0.000 0.229 353 S C 2.295 176.873 174.600 -0.036 0.000 1.030 353 S CA 1.681 59.761 58.200 -0.199 0.000 1.002 353 S CB -0.294 62.922 63.200 0.026 0.000 0.829 353 S HN 0.363 nan 8.310 nan 0.000 0.467 354 K N 1.857 122.226 120.400 -0.053 0.000 2.057 354 K HA 0.103 4.423 4.320 0.000 0.000 0.207 354 K C 2.107 178.692 176.600 -0.025 0.000 1.049 354 K CA 1.642 57.913 56.287 -0.026 0.000 0.931 354 K CB -1.308 31.168 32.500 -0.039 0.000 0.714 354 K HN 0.492 nan 8.250 nan 0.000 0.440 355 I N -0.141 120.399 120.570 -0.050 0.000 2.226 355 I HA -0.129 4.041 4.170 0.000 0.000 0.245 355 I C 2.430 178.498 176.117 -0.081 0.000 1.100 355 I CA 1.276 62.520 61.300 -0.093 0.000 1.374 355 I CB -1.154 36.748 38.000 -0.163 0.000 1.057 355 I HN 0.246 nan 8.210 nan 0.000 0.413 356 F N 0.950 120.807 119.950 -0.155 0.000 2.171 356 F HA 0.017 4.545 4.527 0.000 0.000 0.300 356 F C 2.172 177.947 175.800 -0.042 0.000 1.090 356 F CA 1.239 59.194 58.000 -0.075 0.000 1.293 356 F CB -1.037 37.953 39.000 -0.017 0.000 1.013 356 F HN 0.275 nan 8.300 nan 0.000 0.486 357 G N 0.383 109.262 108.800 0.133 0.000 2.634 357 G HA2 -0.447 3.513 3.960 0.000 0.000 0.318 357 G HA3 -0.447 3.513 3.960 0.000 0.000 0.318 357 G C 1.312 176.263 174.900 0.085 0.000 1.207 357 G CA 1.266 46.407 45.100 0.069 0.000 0.987 357 G HN 0.569 nan 8.290 nan 0.000 0.547 358 S N 1.032 116.766 115.700 0.056 0.000 2.522 358 S HA 0.143 4.613 4.470 0.000 0.000 0.227 358 S C 0.800 175.445 174.600 0.075 0.000 0.986 358 S CA 0.964 59.197 58.200 0.055 0.000 0.929 358 S CB -0.087 63.132 63.200 0.031 0.000 0.769 358 S HN 0.669 nan 8.310 nan 0.000 0.529 359 N N 1.870 120.631 118.700 0.101 0.000 2.509 359 N HA 0.425 5.165 4.740 0.000 0.000 0.287 359 N C -1.039 174.626 175.510 0.259 0.000 1.121 359 N CA -0.118 53.009 53.050 0.129 0.000 0.977 359 N CB 1.658 40.185 38.487 0.066 0.000 1.167 359 N HN 0.118 nan 8.380 nan 0.000 0.476 360 S N -0.378 115.444 115.700 0.203 0.000 2.503 360 S HA 0.905 5.375 4.470 0.000 0.000 0.301 360 S C 0.463 175.181 174.600 0.196 0.000 1.087 360 S CA -0.613 57.699 58.200 0.187 0.000 1.042 360 S CB 2.019 65.271 63.200 0.086 0.000 1.043 360 S HN 0.838 nan 8.310 nan 0.000 0.489 361 G N 1.121 109.998 108.800 0.128 0.000 2.441 361 G HA2 0.541 4.501 3.960 0.000 0.000 0.225 361 G HA3 0.541 4.501 3.960 0.000 0.000 0.225 361 G C -1.344 173.544 174.900 -0.021 0.000 1.200 361 G CA -0.037 45.150 45.100 0.146 0.000 0.947 361 G HN 1.242 nan 8.290 nan 0.000 0.484 362 S N -1.411 114.420 115.700 0.218 0.000 2.579 362 S HA 0.813 5.283 4.470 0.000 0.000 0.272 362 S C -1.661 173.313 174.600 0.624 0.000 1.141 362 S CA -0.670 57.645 58.200 0.192 0.000 0.843 362 S CB 2.414 65.677 63.200 0.105 0.000 1.122 362 S HN 1.855 nan 8.310 nan 0.000 0.468 363 F N 1.162 121.395 119.950 0.472 0.000 2.561 363 F HA 0.767 5.294 4.527 -0.000 0.000 0.313 363 F C -1.773 174.291 175.800 0.440 0.000 1.126 363 F CA -0.554 57.769 58.000 0.537 0.000 0.918 363 F CB 1.780 41.154 39.000 0.624 0.000 1.199 363 F HN 0.612 nan 8.300 nan 0.000 0.444 364 V N 7.324 126.982 119.914 -0.428 0.000 2.638 364 V HA 0.545 4.665 4.120 0.000 0.000 0.306 364 V C -0.633 175.238 176.094 -0.372 0.000 1.052 364 V CA -0.672 61.511 62.300 -0.194 0.000 0.885 364 V CB 1.864 33.747 31.823 0.101 0.000 0.999 364 V HN 0.940 nan 8.190 nan 0.000 0.424 365 M N 4.557 124.178 119.600 0.035 0.000 2.518 365 M HA 0.654 5.134 4.480 0.000 0.000 0.300 365 M C -2.342 174.272 176.300 0.524 0.000 1.175 365 M CA -0.746 54.728 55.300 0.290 0.000 0.890 365 M CB 2.625 35.434 32.600 0.347 0.000 1.710 365 M HN 0.777 nan 8.290 nan 0.000 0.453 366 Y N 1.872 122.356 120.300 0.306 0.000 2.361 366 Y HA 0.549 5.099 4.550 -0.000 0.000 0.337 366 Y C -1.123 174.903 175.900 0.210 0.000 0.965 366 Y CA -0.520 57.607 58.100 0.045 0.000 1.091 366 Y CB 1.942 40.229 38.460 -0.287 0.000 1.182 366 Y HN 0.643 nan 8.280 nan 0.000 0.450 367 S N 7.150 122.623 115.700 -0.379 0.000 2.438 367 S HA 0.259 4.729 4.470 0.000 0.000 0.293 367 S C 0.952 175.057 174.600 -0.826 0.000 1.141 367 S CA -0.762 57.198 58.200 -0.399 0.000 1.080 367 S CB 0.517 63.702 63.200 -0.025 0.000 0.978 367 S HN 0.894 nan 8.310 nan 0.000 0.479 368 M N 4.954 124.256 119.600 -0.496 0.000 2.086 368 M HA -0.070 4.411 4.480 0.000 0.000 0.261 368 M C 2.712 178.877 176.300 -0.225 0.000 1.067 368 M CA 2.308 57.450 55.300 -0.264 0.000 1.116 368 M CB -1.816 30.742 32.600 -0.070 0.000 1.348 368 M HN 0.830 nan 8.290 nan 0.000 0.407 369 K N 0.961 121.233 120.400 -0.214 0.000 2.097 369 K HA -0.128 4.192 4.320 0.000 0.000 0.205 369 K C 1.928 178.465 176.600 -0.105 0.000 1.050 369 K CA 1.693 57.906 56.287 -0.123 0.000 0.938 369 K CB -0.808 31.632 32.500 -0.099 0.000 0.718 369 K HN 0.530 nan 8.250 nan 0.000 0.442 370 K N -0.448 119.868 120.400 -0.139 0.000 2.400 370 K HA 0.027 4.347 4.320 0.000 0.000 0.194 370 K C 0.077 176.593 176.600 -0.141 0.000 1.033 370 K CA 0.387 56.618 56.287 -0.093 0.000 1.021 370 K CB 0.339 32.829 32.500 -0.016 0.000 0.808 370 K HN 0.469 nan 8.250 nan 0.000 0.505 371 D N 1.857 122.089 120.400 -0.278 0.000 2.689 371 D HA -0.195 4.445 4.640 0.000 0.000 0.237 371 D C -0.874 175.336 176.300 -0.151 0.000 1.148 371 D CA 1.098 54.965 54.000 -0.223 0.000 0.656 371 D CB -0.752 40.062 40.800 0.023 0.000 1.050 371 D HN 0.230 nan 8.370 nan 0.000 0.426 372 K N 0.772 120.944 120.400 -0.381 0.000 2.422 372 K HA 0.460 4.780 4.320 0.000 0.000 0.251 372 K C -1.144 175.292 176.600 -0.274 0.000 0.933 372 K CA -0.837 55.319 56.287 -0.218 0.000 0.798 372 K CB 0.993 33.334 32.500 -0.266 0.000 1.238 372 K HN -0.005 nan 8.250 nan 0.000 0.428 373 Y N 1.812 122.134 120.300 0.038 0.000 2.387 373 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 373 Y C -0.819 175.050 175.900 -0.052 0.000 1.133 373 Y CA -0.210 57.993 58.100 0.172 0.000 1.152 373 Y CB 1.291 39.893 38.460 0.236 0.000 1.215 373 Y HN 0.399 nan 8.280 nan 0.000 0.466 374 Y N 2.979 123.544 120.300 0.441 0.000 2.338 374 Y HA 0.634 5.184 4.550 0.000 0.000 0.333 374 Y C -0.726 175.412 175.900 0.398 0.000 0.968 374 Y CA -0.853 57.480 58.100 0.389 0.000 1.123 374 Y CB 1.369 40.046 38.460 0.361 0.000 1.165 374 Y HN 0.312 nan 8.280 nan 0.000 0.452 375 I N 3.880 124.756 120.570 0.509 0.000 2.534 375 I HA 0.218 4.388 4.170 0.000 0.000 0.288 375 I C -1.430 174.937 176.117 0.416 0.000 1.077 375 I CA -1.082 60.462 61.300 0.408 0.000 1.051 375 I CB 1.944 40.096 38.000 0.255 0.000 1.234 375 I HN 0.494 nan 8.210 nan 0.000 0.425 376 Y N 7.208 127.709 120.300 0.336 0.000 2.330 376 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 376 Y C 0.461 176.427 175.900 0.110 0.000 1.036 376 Y CA -0.932 57.298 58.100 0.216 0.000 1.125 376 Y CB 0.897 39.492 38.460 0.224 0.000 1.194 376 Y HN 0.695 nan 8.280 nan 0.000 0.469 377 N N 4.041 122.315 118.700 -0.710 0.000 2.621 377 N HA -0.233 4.507 4.740 0.000 0.000 0.269 377 N C 0.909 176.288 175.510 -0.219 0.000 1.154 377 N CA 1.167 53.850 53.050 -0.611 0.000 0.696 377 N CB -0.712 37.190 38.487 -0.976 0.000 0.878 377 N HN 1.048 nan 8.380 nan 0.000 0.550 378 E N 0.778 120.920 120.200 -0.097 0.000 2.049 378 E HA -0.282 4.068 4.350 0.000 0.000 0.198 378 E C 1.919 178.498 176.600 -0.035 0.000 1.007 378 E CA 2.423 58.804 56.400 -0.031 0.000 0.809 378 E CB 0.019 29.723 29.700 0.007 0.000 0.749 378 E HN 0.711 nan 8.360 nan 0.000 0.450 379 K N 0.877 121.252 120.400 -0.042 0.000 2.057 379 K HA -0.198 4.122 4.320 0.000 0.000 0.207 379 K C 1.803 178.397 176.600 -0.011 0.000 1.049 379 K CA 1.821 58.091 56.287 -0.028 0.000 0.931 379 K CB -0.801 31.682 32.500 -0.028 0.000 0.714 379 K HN 0.183 nan 8.250 nan 0.000 0.440 380 E N 1.092 121.279 120.200 -0.022 0.000 2.150 380 E HA -0.116 4.235 4.350 0.000 0.000 0.193 380 E C 2.139 178.789 176.600 0.083 0.000 0.985 380 E CA 1.720 58.138 56.400 0.030 0.000 0.814 380 E CB -0.243 29.448 29.700 -0.013 0.000 0.752 380 E HN 0.654 nan 8.360 nan 0.000 0.466 381 S N -0.495 115.235 115.700 0.050 0.000 2.474 381 S HA -0.075 4.395 4.470 0.000 0.000 0.235 381 S C 1.742 176.400 174.600 0.097 0.000 0.997 381 S CA 0.561 58.817 58.200 0.093 0.000 0.949 381 S CB -0.173 63.071 63.200 0.074 0.000 0.766 381 S HN 0.238 nan 8.310 nan 0.000 0.517 382 R N 0.857 121.402 120.500 0.075 0.000 2.334 382 R HA 0.235 4.575 4.340 0.000 0.000 0.216 382 R C 0.630 176.961 176.300 0.053 0.000 0.905 382 R CA 0.563 56.722 56.100 0.099 0.000 1.064 382 R CB 0.041 30.382 30.300 0.070 0.000 1.046 382 R HN 0.481 nan 8.270 nan 0.000 0.508 383 K N 2.170 122.579 120.400 0.015 0.000 2.322 383 K HA 0.198 4.518 4.320 0.000 0.000 0.283 383 K C -0.117 176.317 176.600 -0.277 0.000 1.042 383 K CA -0.220 55.983 56.287 -0.140 0.000 0.958 383 K CB 0.185 32.596 32.500 -0.147 0.000 0.984 383 K HN 0.133 nan 8.250 nan 0.000 0.473 384 R N 1.522 121.813 120.500 -0.349 0.000 2.308 384 R HA 0.481 4.821 4.340 0.000 0.000 0.305 384 R C -1.015 174.994 176.300 -0.485 0.000 1.053 384 R CA -0.322 55.622 56.100 -0.259 0.000 0.957 384 R CB 0.587 30.824 30.300 -0.104 0.000 1.022 384 R HN 0.745 nan 8.270 nan 0.000 0.461 385 Y N -0.629 119.706 120.300 0.059 0.000 2.581 385 Y HA 0.142 4.692 4.550 0.000 0.000 0.345 385 Y C 0.461 176.524 175.900 0.272 0.000 1.036 385 Y CA -0.789 57.371 58.100 0.100 0.000 1.042 385 Y CB 2.117 40.516 38.460 -0.101 0.000 1.289 385 Y HN 0.511 nan 8.280 nan 0.000 0.471 386 S N 3.810 119.777 115.700 0.444 0.000 2.552 386 S HA 0.052 4.522 4.470 0.000 0.000 0.289 386 S C -1.558 173.383 174.600 0.568 0.000 1.304 386 S CA -0.951 57.483 58.200 0.389 0.000 1.063 386 S CB 0.508 63.890 63.200 0.304 0.000 0.848 386 S HN 0.519 nan 8.310 nan 0.000 0.499 387 P HA -0.019 nan 4.420 nan 0.000 0.245 387 P C 0.625 178.010 177.300 0.143 0.000 1.212 387 P CA 0.546 63.694 63.100 0.080 0.000 0.774 387 P CB -0.570 31.164 31.700 0.057 0.000 0.999 388 N N 1.204 120.105 118.700 0.336 0.000 1.020 388 N HA -0.330 4.410 4.740 0.000 0.000 0.149 388 N C 1.157 176.867 175.510 0.333 0.000 0.363 388 N CA 2.500 55.759 53.050 0.348 0.000 0.952 388 N CB -2.363 36.320 38.487 0.327 0.000 1.603 388 N HN -0.106 nan 8.380 nan 0.000 0.475 389 S N -1.141 114.696 115.700 0.228 0.000 2.474 389 S HA -0.069 4.401 4.470 0.000 0.000 0.235 389 S C 1.742 176.286 174.600 -0.093 0.000 0.997 389 S CA 1.327 59.573 58.200 0.077 0.000 0.949 389 S CB -1.067 62.160 63.200 0.046 0.000 0.766 389 S HN 0.806 nan 8.310 nan 0.000 0.517 390 T N -1.578 112.904 114.554 -0.120 0.000 3.051 390 T HA -0.076 4.274 4.350 0.000 0.000 0.269 390 T C 1.396 175.979 174.700 -0.195 0.000 1.127 390 T CA 0.546 62.495 62.100 -0.253 0.000 1.107 390 T CB -0.619 67.997 68.868 -0.420 0.000 0.898 390 T HN 0.539 nan 8.240 nan 0.000 0.517 391 Y N 1.915 122.068 120.300 -0.245 0.000 2.509 391 Y HA 0.095 4.645 4.550 0.001 0.000 0.293 391 Y C 2.182 177.764 175.900 -0.531 0.000 1.133 391 Y CA 0.560 58.493 58.100 -0.279 0.000 1.283 391 Y CB -0.143 38.132 38.460 -0.309 0.000 1.001 391 Y HN 0.149 nan 8.280 nan 0.000 0.555 392 K N 0.209 120.194 120.400 -0.691 0.000 2.211 392 K HA -0.184 4.137 4.320 0.000 0.000 0.204 392 K C 1.750 177.821 176.600 -0.882 0.000 1.047 392 K CA 1.577 57.239 56.287 -1.043 0.000 0.935 392 K CB -0.169 31.445 32.500 -1.478 0.000 0.728 392 K HN 0.423 nan 8.250 nan 0.000 0.452 393 I N 0.023 120.130 120.570 -0.773 0.000 2.163 393 I HA -0.320 3.851 4.170 0.000 0.000 0.243 393 I C 1.788 177.273 176.117 -1.053 0.000 1.085 393 I CA 1.587 62.377 61.300 -0.851 0.000 1.347 393 I CB -0.258 37.100 38.000 -1.069 0.000 1.044 393 I HN 0.156 nan 8.210 nan 0.000 0.408 394 Y N 0.128 119.857 120.300 -0.951 0.000 2.286 394 Y HA -0.077 4.473 4.550 0.001 0.000 0.293 394 Y C 2.326 177.252 175.900 -1.623 0.000 1.124 394 Y CA 0.745 58.038 58.100 -1.345 0.000 1.178 394 Y CB -0.398 37.188 38.460 -1.457 0.000 1.010 394 Y HN 0.041 nan 8.280 nan 0.000 0.536 395 L N -0.707 119.826 121.223 -1.150 0.000 2.093 395 L HA -0.206 4.134 4.340 0.000 0.000 0.208 395 L C 2.657 179.346 176.870 -0.301 0.000 1.085 395 L CA 0.992 55.444 54.840 -0.646 0.000 0.755 395 L CB -0.719 41.050 42.059 -0.483 0.000 0.904 395 L HN 0.247 nan 8.230 nan 0.000 0.435 396 A N -0.298 122.363 122.820 -0.266 0.000 1.877 396 A HA -0.230 4.090 4.320 0.000 0.000 0.216 396 A C 2.310 179.796 177.584 -0.164 0.000 1.186 396 A CA 1.600 53.590 52.037 -0.077 0.000 0.620 396 A CB -0.400 18.567 19.000 -0.054 0.000 0.822 396 A HN 0.247 nan 8.150 nan 0.000 0.443 397 M N -0.945 118.427 119.600 -0.381 0.000 2.108 397 M HA -0.073 4.408 4.480 0.000 0.000 0.261 397 M C 2.094 178.429 176.300 0.058 0.000 1.066 397 M CA 1.293 56.390 55.300 -0.338 0.000 1.107 397 M CB -1.566 30.583 32.600 -0.752 0.000 1.356 397 M HN 0.576 nan 8.290 nan 0.000 0.406 398 F N -0.558 119.429 119.950 0.061 0.000 2.146 398 F HA -0.090 4.437 4.527 0.000 0.000 0.298 398 F C 2.505 178.370 175.800 0.108 0.000 1.096 398 F CA 0.541 58.702 58.000 0.269 0.000 1.275 398 F CB -0.864 38.320 39.000 0.306 0.000 1.008 398 F HN 0.262 nan 8.300 nan 0.000 0.480 399 G N 0.669 109.588 108.800 0.197 0.000 2.422 399 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 399 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 399 G C 1.619 176.582 174.900 0.105 0.000 1.146 399 G CA 0.663 45.816 45.100 0.088 0.000 0.769 399 G HN 0.247 nan 8.290 nan 0.000 0.547 400 L N -0.010 121.290 121.223 0.128 0.000 2.095 400 L HA 0.047 4.387 4.340 0.000 0.000 0.204 400 L C 2.465 179.484 176.870 0.249 0.000 1.080 400 L CA 1.170 56.105 54.840 0.157 0.000 0.759 400 L CB -0.275 41.847 42.059 0.106 0.000 0.914 400 L HN 0.130 nan 8.230 nan 0.000 0.439 401 D N 0.115 120.694 120.400 0.300 0.000 2.178 401 D HA -0.155 4.485 4.640 0.000 0.000 0.201 401 D C 2.050 178.379 176.300 0.049 0.000 0.980 401 D CA 1.053 55.240 54.000 0.311 0.000 0.842 401 D CB 0.196 41.349 40.800 0.588 0.000 0.948 401 D HN 0.036 nan 8.370 nan 0.000 0.472 402 R N -0.723 119.768 120.500 -0.016 0.000 2.334 402 R HA 0.048 4.388 4.340 0.000 0.000 0.220 402 R C 0.013 176.232 176.300 -0.135 0.000 0.917 402 R CA 0.053 56.023 56.100 -0.215 0.000 1.073 402 R CB -0.085 30.050 30.300 -0.275 0.000 1.056 402 R HN 0.308 nan 8.270 nan 0.000 0.506 403 H N -0.802 118.279 119.070 0.019 0.000 2.861 403 H HA -0.153 4.404 4.556 0.001 0.000 0.289 403 H C 1.191 176.516 175.328 -0.005 0.000 1.176 403 H CA 0.630 56.685 56.048 0.012 0.000 1.146 403 H CB -1.555 28.214 29.762 0.011 0.000 1.330 403 H HN 0.161 nan 8.280 nan 0.000 0.379 404 I N -0.011 120.610 120.570 0.085 0.000 2.353 404 I HA -0.040 4.130 4.170 0.000 0.000 0.248 404 I C 1.707 177.827 176.117 0.006 0.000 1.119 404 I CA 1.250 62.561 61.300 0.019 0.000 1.417 404 I CB -0.358 37.629 38.000 -0.023 0.000 1.078 404 I HN 0.355 nan 8.210 nan 0.000 0.421 405 I N -1.080 119.505 120.570 0.025 0.000 2.934 405 I HA 0.593 4.763 4.170 0.000 0.000 0.306 405 I C -0.640 175.505 176.117 0.047 0.000 1.110 405 I CA -0.876 60.437 61.300 0.021 0.000 1.019 405 I CB 2.304 40.312 38.000 0.013 0.000 1.227 405 I HN 0.100 nan 8.210 nan 0.000 0.434 406 N N 0.751 119.468 118.700 0.027 0.000 3.204 406 N HA 0.240 4.980 4.740 0.000 0.000 0.285 406 N C -0.318 175.197 175.510 0.009 0.000 1.536 406 N CA -0.364 52.693 53.050 0.012 0.000 0.832 406 N CB 0.321 38.784 38.487 -0.040 0.000 1.645 406 N HN 0.708 nan 8.380 nan 0.000 0.586 407 D N -1.439 118.960 120.400 -0.001 0.000 2.348 407 D HA -0.052 4.588 4.640 0.000 0.000 0.216 407 D C 0.932 177.232 176.300 0.000 0.000 0.970 407 D CA 0.940 54.942 54.000 0.003 0.000 0.889 407 D CB 0.134 40.935 40.800 0.003 0.000 0.912 407 D HN 0.669 nan 8.370 nan 0.000 0.524 408 E N 0.132 120.329 120.200 -0.005 0.000 2.166 408 E HA 0.019 4.369 4.350 0.000 0.000 0.192 408 E C -0.313 176.290 176.600 0.005 0.000 0.967 408 E CA 0.321 56.720 56.400 -0.002 0.000 0.840 408 E CB 0.278 29.973 29.700 -0.009 0.000 0.795 408 E HN 0.124 nan 8.360 nan 0.000 0.470 409 N N -0.935 117.771 118.700 0.009 0.000 2.503 409 N HA 0.108 4.848 4.740 0.000 0.000 0.287 409 N C -1.189 174.338 175.510 0.029 0.000 1.096 409 N CA 0.190 53.252 53.050 0.019 0.000 0.936 409 N CB 1.533 40.031 38.487 0.018 0.000 1.570 409 N HN -0.051 nan 8.380 nan 0.000 0.504 410 S N 0.491 116.218 115.700 0.044 0.000 2.846 410 S HA 0.347 4.817 4.470 0.000 0.000 0.249 410 S C 0.753 175.432 174.600 0.133 0.000 1.028 410 S CA -0.312 57.935 58.200 0.079 0.000 1.043 410 S CB -0.125 63.127 63.200 0.087 0.000 0.990 410 S HN 0.732 nan 8.310 nan 0.000 0.564 411 R N 1.309 121.867 120.500 0.097 0.000 2.543 411 R HA 0.777 5.117 4.340 0.000 0.000 0.277 411 R C -0.192 176.195 176.300 0.145 0.000 1.074 411 R CA 0.159 56.334 56.100 0.125 0.000 1.076 411 R CB -0.479 29.874 30.300 0.087 0.000 0.993 411 R HN 0.611 nan 8.270 nan 0.000 0.459 412 M N 1.574 121.309 119.600 0.226 0.000 2.326 412 M HA 0.309 4.789 4.480 0.000 0.000 0.292 412 M C -0.694 175.823 176.300 0.361 0.000 1.081 412 M CA -0.685 54.765 55.300 0.250 0.000 0.919 412 M CB 2.764 35.515 32.600 0.252 0.000 1.634 412 M HN 0.674 nan 8.290 nan 0.000 0.451 413 S N 1.381 117.240 115.700 0.265 0.000 2.580 413 S HA 0.274 4.744 4.470 0.000 0.000 0.274 413 S C -0.947 173.800 174.600 0.244 0.000 1.329 413 S CA -0.463 57.888 58.200 0.252 0.000 1.036 413 S CB 0.616 63.908 63.200 0.154 0.000 0.919 413 S HN 0.589 nan 8.310 nan 0.000 0.515 414 W N 3.758 125.042 121.300 -0.026 0.000 2.190 414 W HA 0.252 4.912 4.660 -0.000 0.000 0.330 414 W C 0.806 177.105 176.519 -0.367 0.000 1.299 414 W CA -1.079 56.078 57.345 -0.313 0.000 1.215 414 W CB 0.176 29.521 29.460 -0.192 0.000 1.147 414 W HN 0.746 nan 8.180 nan 0.000 0.563 415 N N 3.404 121.741 118.700 -0.605 0.000 2.383 415 N HA -0.111 4.629 4.740 0.000 0.000 0.192 415 N C 0.473 175.569 175.510 -0.689 0.000 1.141 415 N CA 0.953 53.704 53.050 -0.498 0.000 0.851 415 N CB -0.720 37.566 38.487 -0.335 0.000 0.976 415 N HN 0.743 nan 8.380 nan 0.000 0.465 416 H N -3.476 114.611 119.070 -1.638 0.000 3.415 416 H HA -0.148 4.408 4.556 -0.000 0.000 0.213 416 H C 0.256 174.992 175.328 -0.985 0.000 1.091 416 H CA 1.227 56.210 56.048 -1.775 0.000 1.182 416 H CB -2.106 27.100 29.762 -0.926 0.000 1.160 416 H HN 0.689 nan 8.280 nan 0.000 0.319 417 K N 1.448 121.447 120.400 -0.668 0.000 2.270 417 K HA 0.273 4.593 4.320 0.000 0.000 0.276 417 K C -0.063 176.432 176.600 -0.175 0.000 1.023 417 K CA 0.063 56.123 56.287 -0.378 0.000 0.955 417 K CB 0.211 32.416 32.500 -0.491 0.000 0.975 417 K HN 0.438 nan 8.250 nan 0.000 0.471 418 H N 1.320 120.309 119.070 -0.135 0.000 2.800 418 H HA 0.416 4.972 4.556 0.000 0.000 0.291 418 H C -1.172 174.095 175.328 -0.103 0.000 1.076 418 H CA 0.322 56.400 56.048 0.050 0.000 1.452 418 H CB -0.260 29.533 29.762 0.052 0.000 1.461 418 H HN 0.580 nan 8.280 nan 0.000 0.488 419 Y N 5.965 126.103 120.300 -0.271 0.000 2.419 419 Y HA 0.212 4.762 4.550 0.000 0.000 0.328 419 Y C -1.160 174.384 175.900 -0.594 0.000 1.162 419 Y CA -2.417 55.596 58.100 -0.145 0.000 1.174 419 Y CB 1.486 40.168 38.460 0.371 0.000 1.228 419 Y HN 0.644 nan 8.280 nan 0.000 0.473 420 P HA -0.128 nan 4.420 nan 0.000 0.230 420 P C -0.555 176.219 177.300 -0.877 0.000 1.158 420 P CA 1.273 63.977 63.100 -0.659 0.000 0.769 420 P CB 0.122 31.310 31.700 -0.854 0.000 0.807 421 F N -0.364 119.347 119.950 -0.399 0.000 2.426 421 F HA 0.363 4.890 4.527 0.000 0.000 0.348 421 F C 1.816 177.469 175.800 -0.245 0.000 1.124 421 F CA -0.341 57.379 58.000 -0.467 0.000 1.008 421 F CB 0.538 38.930 39.000 -1.014 0.000 1.139 421 F HN -0.254 nan 8.300 nan 0.000 0.452 422 D N 2.243 122.663 120.400 0.033 0.000 2.190 422 D HA -0.158 4.482 4.640 0.000 0.000 0.200 422 D C 2.005 178.330 176.300 0.041 0.000 0.992 422 D CA 1.548 55.565 54.000 0.028 0.000 0.854 422 D CB -0.207 40.611 40.800 0.030 0.000 0.936 422 D HN 0.650 nan 8.370 nan 0.000 0.462 423 A N -1.024 121.849 122.820 0.088 0.000 2.121 423 A HA 0.142 4.462 4.320 0.000 0.000 0.218 423 A C 1.790 179.551 177.584 0.295 0.000 1.154 423 A CA 1.295 53.417 52.037 0.142 0.000 0.679 423 A CB -0.599 18.488 19.000 0.144 0.000 0.795 423 A HN 0.685 nan 8.150 nan 0.000 0.458 424 W N -0.291 121.022 121.300 0.020 0.000 2.942 424 W HA 0.190 4.850 4.660 -0.000 0.000 0.263 424 W C 0.481 177.018 176.519 0.030 0.000 1.296 424 W CA -0.401 56.980 57.345 0.060 0.000 1.504 424 W CB -0.937 28.606 29.460 0.139 0.000 1.096 424 W HN 0.357 nan 8.180 nan 0.000 0.639 425 N N 1.540 120.216 118.700 -0.039 0.000 3.091 425 N HA 0.095 4.835 4.740 0.000 0.000 0.301 425 N C -0.074 174.600 175.510 -1.394 0.000 1.325 425 N CA 0.100 52.620 53.050 -0.884 0.000 1.143 425 N CB -0.296 37.900 38.487 -0.485 0.000 1.450 425 N HN 0.088 nan 8.380 nan 0.000 0.542 426 K N -1.721 118.184 120.400 -0.825 0.000 2.672 426 K HA 0.216 4.536 4.320 0.000 0.000 0.295 426 K C -1.245 175.429 176.600 0.123 0.000 1.042 426 K CA -0.962 55.136 56.287 -0.316 0.000 0.869 426 K CB 1.132 33.536 32.500 -0.161 0.000 1.541 426 K HN -0.102 nan 8.250 nan 0.000 0.396 427 E N 0.988 121.296 120.200 0.180 0.000 2.415 427 E HA -0.005 4.345 4.350 0.000 0.000 0.262 427 E C -0.780 175.913 176.600 0.156 0.000 1.038 427 E CA 0.148 56.700 56.400 0.253 0.000 0.921 427 E CB 0.666 30.470 29.700 0.173 0.000 0.950 427 E HN 0.336 nan 8.360 nan 0.000 0.438 428 Q N 2.261 122.155 119.800 0.157 0.000 2.451 428 Q HA 0.298 4.638 4.340 0.000 0.000 0.281 428 Q C -1.124 174.837 176.000 -0.064 0.000 1.099 428 Q CA -0.837 54.915 55.803 -0.085 0.000 0.806 428 Q CB 2.004 30.506 28.738 -0.393 0.000 1.419 428 Q HN 0.665 nan 8.270 nan 0.000 0.427 429 D N -0.676 119.593 120.400 -0.219 0.000 2.553 429 D HA 0.223 4.863 4.640 0.000 0.000 0.249 429 D C 0.713 176.737 176.300 -0.460 0.000 1.062 429 D CA -0.851 53.058 54.000 -0.152 0.000 1.085 429 D CB 0.633 41.396 40.800 -0.061 0.000 1.350 429 D HN 0.345 nan 8.370 nan 0.000 0.575 430 L N 0.518 121.587 121.223 -0.256 0.000 2.043 430 L HA -0.158 4.182 4.340 0.000 0.000 0.212 430 L C 1.345 178.040 176.870 -0.292 0.000 1.075 430 L CA 2.080 56.727 54.840 -0.321 0.000 0.752 430 L CB -1.132 40.899 42.059 -0.046 0.000 0.891 430 L HN 0.372 nan 8.230 nan 0.000 0.432 431 N N -0.803 117.786 118.700 -0.184 0.000 2.120 431 N HA -0.161 4.579 4.740 0.000 0.000 0.188 431 N C 1.847 177.252 175.510 -0.176 0.000 1.024 431 N CA 1.969 54.936 53.050 -0.139 0.000 0.852 431 N CB -0.788 37.647 38.487 -0.087 0.000 1.003 431 N HN 0.663 nan 8.380 nan 0.000 0.424 432 T N -2.055 112.361 114.554 -0.229 0.000 2.857 432 T HA 0.122 4.473 4.350 0.000 0.000 0.266 432 T C 1.977 176.497 174.700 -0.300 0.000 1.048 432 T CA 1.034 63.004 62.100 -0.217 0.000 1.139 432 T CB -0.418 68.335 68.868 -0.192 0.000 0.874 432 T HN 0.148 nan 8.240 nan 0.000 0.455 433 A N 1.380 123.886 122.820 -0.523 0.000 1.902 433 A HA 0.110 4.430 4.320 0.000 0.000 0.217 433 A C 2.369 179.850 177.584 -0.173 0.000 1.181 433 A CA 1.907 53.563 52.037 -0.635 0.000 0.623 433 A CB -0.777 17.332 19.000 -1.485 0.000 0.818 433 A HN 0.488 nan 8.150 nan 0.000 0.443 434 M N -0.548 118.997 119.600 -0.093 0.000 2.156 434 M HA -0.109 4.371 4.480 0.000 0.000 0.264 434 M C 2.220 178.476 176.300 -0.073 0.000 1.067 434 M CA 2.077 57.363 55.300 -0.023 0.000 1.131 434 M CB -0.459 32.126 32.600 -0.025 0.000 1.368 434 M HN 0.582 nan 8.290 nan 0.000 0.416 435 Q N -0.332 119.419 119.800 -0.082 0.000 2.084 435 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 435 Q C 0.569 176.543 176.000 -0.043 0.000 0.978 435 Q CA 1.414 57.181 55.803 -0.059 0.000 0.844 435 Q CB -0.031 28.669 28.738 -0.064 0.000 0.898 435 Q HN 0.510 nan 8.270 nan 0.000 0.426 436 N N 0.226 118.898 118.700 -0.047 0.000 2.251 436 N HA 0.019 4.759 4.740 0.000 0.000 0.217 436 N C -0.564 175.001 175.510 0.092 0.000 1.124 436 N CA 0.168 53.232 53.050 0.024 0.000 0.843 436 N CB 0.844 39.363 38.487 0.054 0.000 1.024 436 N HN 0.039 nan 8.380 nan 0.000 0.501 437 S N 0.486 116.182 115.700 -0.007 0.000 3.336 437 S HA -0.153 4.317 4.470 0.000 0.000 0.362 437 S C 0.007 174.502 174.600 -0.175 0.000 0.941 437 S CA -0.068 58.114 58.200 -0.030 0.000 1.297 437 S CB -1.135 62.082 63.200 0.029 0.000 0.915 437 S HN 0.123 nan 8.310 nan 0.000 0.527 438 V N 4.823 124.461 119.914 -0.461 0.000 2.352 438 V HA 0.118 4.238 4.120 0.000 0.000 0.253 438 V C 1.542 177.076 176.094 -0.935 0.000 1.083 438 V CA -0.427 61.093 62.300 -1.300 0.000 0.993 438 V CB 0.846 31.939 31.823 -1.217 0.000 1.111 438 V HN 0.590 nan 8.190 nan 0.000 0.490 439 N N 4.929 122.983 118.700 -1.078 0.000 2.094 439 N HA -0.186 4.554 4.740 0.000 0.000 0.191 439 N C 1.774 177.223 175.510 -0.103 0.000 1.023 439 N CA 1.870 54.735 53.050 -0.309 0.000 0.857 439 N CB -0.142 38.275 38.487 -0.116 0.000 1.013 439 N HN 0.931 nan 8.380 nan 0.000 0.426 440 W N -0.098 120.980 121.300 -0.369 0.000 2.425 440 W HA -0.125 4.534 4.660 -0.000 0.000 0.277 440 W C 1.751 178.222 176.519 -0.079 0.000 1.231 440 W CA 0.095 57.351 57.345 -0.148 0.000 1.248 440 W CB -1.200 28.136 29.460 -0.207 0.000 1.117 440 W HN 0.047 nan 8.180 nan 0.000 0.568 441 Y N 1.201 121.144 120.300 -0.594 0.000 2.145 441 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 441 Y C 2.294 177.874 175.900 -0.533 0.000 1.145 441 Y CA 2.466 60.128 58.100 -0.731 0.000 1.148 441 Y CB -1.084 36.598 38.460 -1.296 0.000 0.981 441 Y HN -0.194 nan 8.280 nan 0.000 0.507 442 F N 0.342 120.276 119.950 -0.026 0.000 2.325 442 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 442 F C 2.183 177.980 175.800 -0.005 0.000 1.090 442 F CA 1.351 59.305 58.000 -0.076 0.000 1.392 442 F CB -0.344 38.571 39.000 -0.141 0.000 1.053 442 F HN 0.065 nan 8.300 nan 0.000 0.521 443 E N 0.026 120.399 120.200 0.288 0.000 2.106 443 E HA -0.178 4.173 4.350 0.000 0.000 0.192 443 E C 2.215 178.933 176.600 0.196 0.000 0.984 443 E CA 0.620 57.226 56.400 0.342 0.000 0.806 443 E CB -0.124 29.779 29.700 0.337 0.000 0.750 443 E HN 0.275 nan 8.360 nan 0.000 0.458 444 R N 0.622 121.190 120.500 0.113 0.000 2.092 444 R HA -0.088 4.252 4.340 0.000 0.000 0.231 444 R C 2.196 178.483 176.300 -0.022 0.000 1.119 444 R CA 0.969 57.098 56.100 0.049 0.000 0.970 444 R CB -0.075 30.249 30.300 0.039 0.000 0.864 444 R HN 0.164 nan 8.270 nan 0.000 0.440 445 I N -0.288 120.217 120.570 -0.108 0.000 2.202 445 I HA -0.272 3.898 4.170 0.000 0.000 0.242 445 I C 2.477 178.616 176.117 0.037 0.000 1.091 445 I CA 1.272 62.519 61.300 -0.088 0.000 1.368 445 I CB -0.336 37.582 38.000 -0.137 0.000 1.058 445 I HN 0.228 nan 8.210 nan 0.000 0.410 446 S N 0.577 116.328 115.700 0.085 0.000 2.383 446 S HA -0.223 4.247 4.470 0.000 0.000 0.229 446 S C 1.610 176.312 174.600 0.171 0.000 1.030 446 S CA 1.702 60.001 58.200 0.166 0.000 1.002 446 S CB -0.329 63.015 63.200 0.239 0.000 0.829 446 S HN 0.369 nan 8.310 nan 0.000 0.467 447 D N 0.931 121.415 120.400 0.141 0.000 2.351 447 D HA -0.040 4.600 4.640 0.000 0.000 0.216 447 D C 1.675 178.046 176.300 0.118 0.000 0.968 447 D CA 0.806 54.882 54.000 0.127 0.000 0.899 447 D CB -0.176 40.689 40.800 0.108 0.000 0.907 447 D HN 0.629 nan 8.370 nan 0.000 0.514 448 Q N -0.456 119.402 119.800 0.097 0.000 2.282 448 Q HA 0.129 4.469 4.340 0.000 0.000 0.206 448 Q C 0.029 176.071 176.000 0.070 0.000 0.878 448 Q CA -0.028 55.815 55.803 0.066 0.000 0.944 448 Q CB 1.382 30.134 28.738 0.023 0.000 1.100 448 Q HN 0.134 nan 8.270 nan 0.000 0.509 449 I N 2.739 123.393 120.570 0.141 0.000 2.315 449 I HA 0.296 4.466 4.170 0.000 0.000 0.291 449 I C -2.311 173.956 176.117 0.250 0.000 1.006 449 I CA -2.832 58.557 61.300 0.147 0.000 1.265 449 I CB 0.671 38.830 38.000 0.265 0.000 1.387 449 I HN -0.180 nan 8.210 nan 0.000 0.475 450 P HA 0.167 nan 4.420 nan 0.000 0.271 450 P C 0.826 178.137 177.300 0.018 0.000 1.216 450 P CA -0.407 62.750 63.100 0.094 0.000 0.776 450 P CB 1.080 32.798 31.700 0.030 0.000 0.881 451 K N 2.755 122.991 120.400 -0.274 0.000 2.089 451 K HA -0.262 4.058 4.320 0.000 0.000 0.210 451 K C 1.268 177.646 176.600 -0.369 0.000 1.048 451 K CA 1.796 57.604 56.287 -0.798 0.000 0.926 451 K CB -0.192 31.745 32.500 -0.938 0.000 0.714 451 K HN 0.326 nan 8.250 nan 0.000 0.448 452 N N -0.117 118.464 118.700 -0.199 0.000 2.223 452 N HA -0.186 4.554 4.740 0.000 0.000 0.185 452 N C 1.461 176.914 175.510 -0.095 0.000 1.016 452 N CA 1.076 54.045 53.050 -0.136 0.000 0.863 452 N CB -0.432 37.999 38.487 -0.093 0.000 0.983 452 N HN 0.359 nan 8.380 nan 0.000 0.429 453 Y N 1.658 121.857 120.300 -0.168 0.000 2.163 453 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 453 Y C 2.187 177.941 175.900 -0.243 0.000 1.136 453 Y CA 1.752 59.744 58.100 -0.180 0.000 1.147 453 Y CB -0.586 37.789 38.460 -0.141 0.000 0.987 453 Y HN -0.026 nan 8.280 nan 0.000 0.509 454 T N 0.856 115.387 114.554 -0.039 0.000 2.720 454 T HA -0.218 4.132 4.350 0.000 0.000 0.268 454 T C 2.094 176.662 174.700 -0.218 0.000 1.037 454 T CA 1.485 63.489 62.100 -0.161 0.000 1.144 454 T CB -0.813 68.154 68.868 0.165 0.000 0.864 454 T HN 0.511 nan 8.240 nan 0.000 0.444 455 A N 1.289 123.990 122.820 -0.200 0.000 1.933 455 A HA -0.124 4.196 4.320 0.000 0.000 0.218 455 A C 2.563 180.043 177.584 -0.173 0.000 1.175 455 A CA 2.018 53.955 52.037 -0.168 0.000 0.628 455 A CB -1.234 17.665 19.000 -0.168 0.000 0.814 455 A HN 0.467 nan 8.150 nan 0.000 0.444 456 T N 0.008 114.419 114.554 -0.239 0.000 2.746 456 T HA -0.136 4.214 4.350 0.000 0.000 0.267 456 T C 2.081 176.617 174.700 -0.275 0.000 1.039 456 T CA 1.571 63.517 62.100 -0.256 0.000 1.142 456 T CB -0.216 68.464 68.868 -0.313 0.000 0.866 456 T HN 0.482 nan 8.240 nan 0.000 0.444 457 Q N 0.789 120.343 119.800 -0.410 0.000 2.119 457 Q HA 0.127 4.467 4.340 0.000 0.000 0.201 457 Q C 2.467 178.459 176.000 -0.012 0.000 0.972 457 Q CA 0.874 56.516 55.803 -0.268 0.000 0.847 457 Q CB -0.604 27.814 28.738 -0.533 0.000 0.903 457 Q HN 0.488 nan 8.270 nan 0.000 0.433 458 L N 0.592 121.803 121.223 -0.019 0.000 2.141 458 L HA -0.151 4.189 4.340 0.000 0.000 0.209 458 L C 2.789 179.704 176.870 0.074 0.000 1.094 458 L CA 1.567 56.461 54.840 0.091 0.000 0.763 458 L CB -0.777 41.329 42.059 0.078 0.000 0.908 458 L HN 0.215 nan 8.230 nan 0.000 0.437 459 K N 0.109 120.511 120.400 0.003 0.000 2.062 459 K HA -0.114 4.206 4.320 0.000 0.000 0.205 459 K C 2.198 178.804 176.600 0.009 0.000 1.051 459 K CA 1.582 57.867 56.287 -0.004 0.000 0.941 459 K CB -1.381 31.093 32.500 -0.044 0.000 0.719 459 K HN 0.446 nan 8.250 nan 0.000 0.440 460 Q N 0.415 120.217 119.800 0.003 0.000 2.172 460 Q HA 0.237 4.578 4.340 0.000 0.000 0.200 460 Q C 2.217 178.267 176.000 0.083 0.000 0.964 460 Q CA 1.444 57.261 55.803 0.024 0.000 0.855 460 Q CB -0.484 28.254 28.738 -0.000 0.000 0.918 460 Q HN 0.627 nan 8.270 nan 0.000 0.444 461 L N -0.404 120.898 121.223 0.131 0.000 2.509 461 L HA 0.128 4.468 4.340 0.000 0.000 0.222 461 L C -0.035 176.893 176.870 0.098 0.000 1.123 461 L CA 0.280 55.221 54.840 0.168 0.000 0.856 461 L CB -0.090 42.130 42.059 0.268 0.000 0.985 461 L HN 0.554 nan 8.230 nan 0.000 0.456 462 N N -1.077 117.667 118.700 0.074 0.000 2.725 462 N HA -0.299 4.442 4.740 0.000 0.000 0.251 462 N C -0.285 175.227 175.510 0.002 0.000 1.031 462 N CA 0.303 53.373 53.050 0.035 0.000 0.720 462 N CB -1.514 36.983 38.487 0.015 0.000 0.930 462 N HN 0.311 nan 8.380 nan 0.000 0.543 463 Y N 1.257 121.520 120.300 -0.062 0.000 2.620 463 Y HA 0.294 4.844 4.550 -0.000 0.000 0.352 463 Y C 1.615 177.463 175.900 -0.087 0.000 1.140 463 Y CA 0.963 58.997 58.100 -0.110 0.000 1.529 463 Y CB -0.488 37.904 38.460 -0.113 0.000 1.321 463 Y HN 0.430 nan 8.280 nan 0.000 0.501 464 G N 4.511 113.153 108.800 -0.265 0.000 2.634 464 G HA2 -0.507 3.453 3.960 0.000 0.000 0.309 464 G HA3 -0.507 3.453 3.960 0.000 0.000 0.309 464 G C 0.865 175.765 174.900 0.000 0.000 1.265 464 G CA 0.779 45.782 45.100 -0.160 0.000 0.998 464 G HN 0.865 nan 8.290 nan 0.000 0.551 465 N N 1.245 119.971 118.700 0.043 0.000 2.461 465 N HA 0.041 4.781 4.740 0.000 0.000 0.188 465 N C 1.028 176.575 175.510 0.062 0.000 1.134 465 N CA 1.342 54.421 53.050 0.049 0.000 0.878 465 N CB -0.203 38.307 38.487 0.039 0.000 0.972 465 N HN 0.986 nan 8.380 nan 0.000 0.456 466 K N -0.845 119.618 120.400 0.104 0.000 3.048 466 K HA -0.281 4.039 4.320 0.000 0.000 0.274 466 K C -0.683 175.938 176.600 0.035 0.000 1.098 466 K CA 0.863 57.201 56.287 0.085 0.000 0.807 466 K CB -2.228 30.303 32.500 0.052 0.000 1.217 466 K HN 0.585 nan 8.250 nan 0.000 0.477 467 N N 1.060 119.789 118.700 0.049 0.000 2.415 467 N HA 0.154 4.894 4.740 0.000 0.000 0.246 467 N C 0.883 176.405 175.510 0.020 0.000 1.078 467 N CA -0.299 52.768 53.050 0.028 0.000 0.942 467 N CB 0.439 38.952 38.487 0.043 0.000 1.140 467 N HN 0.148 nan 8.380 nan 0.000 0.501 468 L N 3.183 124.375 121.223 -0.051 0.000 2.492 468 L HA 0.165 4.505 4.340 0.000 0.000 0.223 468 L C 1.752 178.631 176.870 0.014 0.000 1.132 468 L CA 0.325 55.080 54.840 -0.142 0.000 0.850 468 L CB -0.914 41.013 42.059 -0.220 0.000 0.966 468 L HN 0.836 nan 8.230 nan 0.000 0.454 469 G N 1.218 110.044 108.800 0.043 0.000 2.611 469 G HA2 -0.456 3.504 3.960 0.000 0.000 0.301 469 G HA3 -0.456 3.504 3.960 0.000 0.000 0.301 469 G C 0.929 175.886 174.900 0.095 0.000 1.233 469 G CA 0.790 45.934 45.100 0.074 0.000 0.993 469 G HN 0.438 nan 8.290 nan 0.000 0.553 470 S N -1.074 114.698 115.700 0.121 0.000 2.607 470 S HA 0.178 4.648 4.470 0.000 0.000 0.224 470 S C 1.157 175.898 174.600 0.235 0.000 0.969 470 S CA 1.277 59.558 58.200 0.136 0.000 0.927 470 S CB -0.049 63.211 63.200 0.099 0.000 0.772 470 S HN 2.162 nan 8.310 nan 0.000 0.533 471 Y N 1.660 122.016 120.300 0.093 0.000 3.929 471 Y HA -0.227 4.324 4.550 0.000 0.000 0.225 471 Y C -0.659 175.431 175.900 0.316 0.000 1.200 471 Y CA 0.323 58.519 58.100 0.160 0.000 1.791 471 Y CB -2.011 36.477 38.460 0.047 0.000 1.561 471 Y HN 0.430 nan 8.280 nan 0.000 0.657 472 K N 0.071 120.565 120.400 0.157 0.000 2.559 472 K HA 0.522 4.842 4.320 0.000 0.000 0.249 472 K C 0.577 177.086 176.600 -0.151 0.000 0.958 472 K CA -0.108 56.188 56.287 0.016 0.000 0.901 472 K CB 1.572 34.090 32.500 0.030 0.000 1.124 472 K HN 0.104 nan 8.250 nan 0.000 0.437 473 S N 1.539 116.965 115.700 -0.457 0.000 3.549 473 S HA -0.210 4.260 4.470 0.000 0.000 0.366 473 S C 0.761 174.781 174.600 -0.966 0.000 1.012 473 S CA 1.123 58.612 58.200 -1.184 0.000 1.141 473 S CB -1.519 61.258 63.200 -0.706 0.000 0.910 473 S HN 0.736 nan 8.310 nan 0.000 0.471 474 Y N -0.947 119.076 120.300 -0.461 0.000 2.574 474 Y HA 0.133 4.683 4.550 0.000 0.000 0.294 474 Y C 1.519 177.354 175.900 -0.108 0.000 1.142 474 Y CA 0.777 58.787 58.100 -0.150 0.000 1.314 474 Y CB -1.014 37.477 38.460 0.052 0.000 0.991 474 Y HN 0.726 nan 8.280 nan 0.000 0.555 475 W N -1.029 119.971 121.300 -0.500 0.000 3.197 475 W HA 0.370 5.030 4.660 0.001 0.000 0.274 475 W C 0.214 176.677 176.519 -0.093 0.000 1.297 475 W CA -0.510 56.626 57.345 -0.348 0.000 1.662 475 W CB -0.150 28.988 29.460 -0.537 0.000 1.106 475 W HN -0.189 nan 8.180 nan 0.000 0.663 476 M N 2.851 122.143 119.600 -0.514 0.000 2.852 476 M HA 0.221 4.701 4.480 0.000 0.000 0.321 476 M C 0.839 177.091 176.300 -0.080 0.000 1.337 476 M CA 0.160 55.299 55.300 -0.267 0.000 1.406 476 M CB -0.898 31.449 32.600 -0.421 0.000 1.152 476 M HN 0.431 nan 8.290 nan 0.000 0.508 477 E N 0.849 121.080 120.200 0.051 0.000 2.252 477 E HA -0.224 4.126 4.350 0.000 0.000 0.218 477 E C -0.404 176.229 176.600 0.056 0.000 1.253 477 E CA 1.611 58.068 56.400 0.095 0.000 0.705 477 E CB -2.224 27.539 29.700 0.105 0.000 1.172 477 E HN 0.755 nan 8.360 nan 0.000 0.369 478 D N -2.077 118.352 120.400 0.048 0.000 3.389 478 D HA 0.530 5.170 4.640 0.000 0.000 0.214 478 D C 2.074 178.420 176.300 0.077 0.000 1.412 478 D CA 1.468 55.494 54.000 0.044 0.000 1.099 478 D CB 0.191 40.994 40.800 0.005 0.000 1.232 478 D HN 0.526 nan 8.370 nan 0.000 0.604 479 S N -0.319 115.437 115.700 0.093 0.000 2.387 479 S HA -0.009 4.461 4.470 0.000 0.000 0.226 479 S C 0.946 175.614 174.600 0.113 0.000 1.026 479 S CA 0.158 58.416 58.200 0.097 0.000 0.972 479 S CB -0.259 62.999 63.200 0.097 0.000 0.814 479 S HN 0.329 nan 8.310 nan 0.000 0.477 480 L N 2.540 123.858 121.223 0.157 0.000 2.360 480 L HA 0.469 4.809 4.340 0.000 0.000 0.276 480 L C -0.470 176.499 176.870 0.166 0.000 1.121 480 L CA 0.432 55.372 54.840 0.168 0.000 0.845 480 L CB 0.345 42.526 42.059 0.203 0.000 1.143 480 L HN 0.192 nan 8.230 nan 0.000 0.452 481 K N 5.991 126.483 120.400 0.154 0.000 2.502 481 K HA 0.652 4.972 4.320 0.000 0.000 0.257 481 K C -1.509 175.134 176.600 0.073 0.000 0.938 481 K CA -0.718 55.649 56.287 0.134 0.000 0.819 481 K CB 2.674 35.216 32.500 0.069 0.000 1.333 481 K HN 0.620 nan 8.250 nan 0.000 0.434 482 I N 0.670 121.272 120.570 0.052 0.000 2.913 482 I HA 0.296 4.466 4.170 0.000 0.000 0.302 482 I C -0.787 175.348 176.117 0.031 0.000 1.246 482 I CA -0.427 60.797 61.300 -0.126 0.000 1.010 482 I CB 2.286 39.999 38.000 -0.478 0.000 1.259 482 I HN 0.857 nan 8.210 nan 0.000 0.434 483 S N 3.679 119.340 115.700 -0.064 0.000 2.669 483 S HA 0.279 4.749 4.470 0.000 0.000 0.270 483 S C 0.567 175.266 174.600 0.165 0.000 1.225 483 S CA -0.372 57.870 58.200 0.070 0.000 0.991 483 S CB 1.410 64.605 63.200 -0.008 0.000 0.987 483 S HN 0.775 nan 8.310 nan 0.000 0.552 484 N N -0.158 118.713 118.700 0.286 0.000 2.188 484 N HA -0.084 4.656 4.740 0.000 0.000 0.184 484 N C 1.528 177.132 175.510 0.156 0.000 1.018 484 N CA 1.233 54.505 53.050 0.371 0.000 0.858 484 N CB -0.682 38.023 38.487 0.363 0.000 0.989 484 N HN 0.625 nan 8.380 nan 0.000 0.426 485 L N 1.205 122.462 121.223 0.057 0.000 2.046 485 L HA -0.048 4.292 4.340 0.000 0.000 0.208 485 L C 1.740 178.506 176.870 -0.173 0.000 1.077 485 L CA 1.774 56.598 54.840 -0.027 0.000 0.747 485 L CB -0.683 41.364 42.059 -0.019 0.000 0.896 485 L HN 0.224 nan 8.230 nan 0.000 0.432 486 E N -1.180 118.806 120.200 -0.356 0.000 2.150 486 E HA -0.210 4.140 4.350 0.000 0.000 0.193 486 E C 2.125 178.536 176.600 -0.316 0.000 0.985 486 E CA 0.835 56.929 56.400 -0.510 0.000 0.814 486 E CB -0.057 29.227 29.700 -0.694 0.000 0.752 486 E HN 0.583 nan 8.360 nan 0.000 0.466 487 Q N 0.132 119.805 119.800 -0.212 0.000 2.124 487 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 487 Q C 2.352 178.341 176.000 -0.019 0.000 0.977 487 Q CA 1.094 56.792 55.803 -0.173 0.000 0.850 487 Q CB 0.020 28.662 28.738 -0.161 0.000 0.901 487 Q HN 0.248 nan 8.270 nan 0.000 0.429 488 V N 0.883 120.815 119.914 0.030 0.000 2.346 488 V HA -0.206 3.914 4.120 0.000 0.000 0.244 488 V C 2.297 178.407 176.094 0.026 0.000 1.037 488 V CA 1.200 63.570 62.300 0.118 0.000 1.029 488 V CB -0.455 31.498 31.823 0.218 0.000 0.663 488 V HN 0.246 nan 8.190 nan 0.000 0.454 489 I N -0.055 120.498 120.570 -0.028 0.000 2.179 489 I HA -0.214 3.956 4.170 0.000 0.000 0.242 489 I C 2.384 178.421 176.117 -0.133 0.000 1.088 489 I CA 1.356 62.597 61.300 -0.098 0.000 1.357 489 I CB -0.460 37.457 38.000 -0.139 0.000 1.051 489 I HN 0.142 nan 8.210 nan 0.000 0.409 490 V N 0.396 120.246 119.914 -0.106 0.000 2.427 490 V HA -0.267 3.853 4.120 0.000 0.000 0.248 490 V C 2.257 178.427 176.094 0.127 0.000 1.051 490 V CA 1.665 63.948 62.300 -0.028 0.000 1.048 490 V CB -0.659 31.095 31.823 -0.115 0.000 0.666 490 V HN 0.341 nan 8.190 nan 0.000 0.456 491 F N 1.269 121.183 119.950 -0.059 0.000 2.163 491 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 491 F C 2.389 177.967 175.800 -0.371 0.000 1.094 491 F CA 1.672 59.625 58.000 -0.079 0.000 1.290 491 F CB -0.499 38.487 39.000 -0.022 0.000 1.017 491 F HN 0.002 nan 8.300 nan 0.000 0.483 492 K N 0.606 120.623 120.400 -0.639 0.000 2.026 492 K HA -0.197 4.123 4.320 0.000 0.000 0.208 492 K C 1.764 177.953 176.600 -0.684 0.000 1.048 492 K CA 1.577 57.098 56.287 -1.276 0.000 0.929 492 K CB -0.543 31.298 32.500 -1.098 0.000 0.713 492 K HN 0.238 nan 8.250 nan 0.000 0.439 493 N N 1.046 119.526 118.700 -0.366 0.000 2.120 493 N HA -0.169 4.571 4.740 0.000 0.000 0.188 493 N C 1.741 177.185 175.510 -0.111 0.000 1.024 493 N CA 1.085 54.016 53.050 -0.198 0.000 0.852 493 N CB -0.321 38.104 38.487 -0.102 0.000 1.003 493 N HN 0.279 nan 8.380 nan 0.000 0.424 494 M N -0.012 119.559 119.600 -0.048 0.000 2.117 494 M HA -0.085 4.395 4.480 0.000 0.000 0.262 494 M C 1.320 177.580 176.300 -0.067 0.000 1.065 494 M CA 1.324 56.650 55.300 0.044 0.000 1.114 494 M CB -0.120 32.564 32.600 0.140 0.000 1.361 494 M HN 0.040 nan 8.290 nan 0.000 0.408 495 M N -0.174 119.283 119.600 -0.237 0.000 2.236 495 M HA -0.058 4.422 4.480 0.000 0.000 0.266 495 M C 1.692 177.859 176.300 -0.221 0.000 1.070 495 M CA 1.229 56.357 55.300 -0.287 0.000 1.137 495 M CB -1.105 31.187 32.600 -0.514 0.000 1.378 495 M HN 0.196 nan 8.290 nan 0.000 0.426 496 E N -0.080 119.972 120.200 -0.246 0.000 2.307 496 E HA 0.103 4.453 4.350 0.000 0.000 0.195 496 E C 0.787 177.330 176.600 -0.094 0.000 0.975 496 E CA 0.198 56.498 56.400 -0.167 0.000 0.878 496 E CB 0.272 29.856 29.700 -0.194 0.000 0.845 496 E HN 0.580 nan 8.360 nan 0.000 0.488 500 H N -0.233 118.750 119.070 -0.145 0.000 2.547 500 H HA 0.212 4.768 4.556 0.000 0.000 0.272 500 H C -0.332 174.862 175.328 -0.223 0.000 0.989 500 H CA 0.432 56.353 56.048 -0.212 0.000 1.214 500 H CB -0.201 29.385 29.762 -0.293 0.000 1.389 500 H HN 0.477 nan 8.280 nan 0.000 0.577 501 F N 3.009 122.699 119.950 -0.433 0.000 2.443 501 F HA 0.118 4.645 4.527 -0.000 0.000 0.353 501 F C 1.266 176.998 175.800 -0.113 0.000 1.101 501 F CA -0.429 57.390 58.000 -0.301 0.000 1.226 501 F CB 0.930 39.811 39.000 -0.198 0.000 1.140 501 F HN 0.104 nan 8.300 nan 0.000 0.557 502 S N 1.988 117.768 115.700 0.133 0.000 2.600 502 S HA 0.354 4.824 4.470 0.000 0.000 0.265 502 S C 1.115 175.758 174.600 0.072 0.000 1.325 502 S CA -0.361 57.892 58.200 0.089 0.000 1.002 502 S CB 1.368 64.623 63.200 0.091 0.000 0.921 502 S HN 0.789 nan 8.310 nan 0.000 0.554 503 K N 1.062 121.489 120.400 0.044 0.000 2.097 503 K HA 0.016 4.336 4.320 0.000 0.000 0.205 503 K C 2.570 179.184 176.600 0.023 0.000 1.050 503 K CA 1.984 58.285 56.287 0.023 0.000 0.938 503 K CB -1.998 30.510 32.500 0.014 0.000 0.718 503 K HN 0.945 nan 8.250 nan 0.000 0.442 504 K N 0.585 121.005 120.400 0.032 0.000 2.097 504 K HA 0.300 4.620 4.320 0.000 0.000 0.206 504 K C 2.648 179.267 176.600 0.033 0.000 1.049 504 K CA 1.702 58.007 56.287 0.029 0.000 0.933 504 K CB -1.107 31.411 32.500 0.029 0.000 0.717 504 K HN 0.737 nan 8.250 nan 0.000 0.442 505 A N 1.458 124.308 122.820 0.050 0.000 1.873 505 A HA -0.114 4.206 4.320 0.000 0.000 0.215 505 A C 2.373 179.956 177.584 -0.002 0.000 1.186 505 A CA 1.815 53.881 52.037 0.048 0.000 0.616 505 A CB -0.235 18.827 19.000 0.103 0.000 0.823 505 A HN 0.576 nan 8.150 nan 0.000 0.442 506 K N -0.118 120.276 120.400 -0.009 0.000 2.057 506 K HA -0.134 4.186 4.320 0.000 0.000 0.207 506 K C 1.662 178.245 176.600 -0.028 0.000 1.049 506 K CA 1.449 57.708 56.287 -0.048 0.000 0.931 506 K CB -0.246 32.221 32.500 -0.056 0.000 0.714 506 K HN 0.375 nan 8.250 nan 0.000 0.440 507 N N 1.123 119.820 118.700 -0.006 0.000 2.188 507 N HA -0.180 4.560 4.740 0.000 0.000 0.184 507 N C 1.788 177.314 175.510 0.028 0.000 1.018 507 N CA 1.062 54.120 53.050 0.012 0.000 0.858 507 N CB -0.103 38.395 38.487 0.017 0.000 0.989 507 N HN 0.323 nan 8.380 nan 0.000 0.426 508 Q N 0.213 120.024 119.800 0.019 0.000 2.123 508 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 508 Q C 2.019 178.031 176.000 0.019 0.000 0.966 508 Q CA 0.709 56.524 55.803 0.021 0.000 0.845 508 Q CB -0.040 28.709 28.738 0.018 0.000 0.907 508 Q HN 0.235 nan 8.270 nan 0.000 0.439 509 L N 0.314 121.537 121.223 -0.001 0.000 2.017 509 L HA -0.137 4.203 4.340 0.000 0.000 0.208 509 L C 2.185 179.082 176.870 0.046 0.000 1.073 509 L CA 2.088 56.918 54.840 -0.017 0.000 0.745 509 L CB -0.738 41.274 42.059 -0.079 0.000 0.894 509 L HN 0.091 nan 8.230 nan 0.000 0.432 510 S N -0.866 114.875 115.700 0.069 0.000 2.370 510 S HA -0.244 4.226 4.470 0.000 0.000 0.226 510 S C 2.133 176.890 174.600 0.262 0.000 1.033 510 S CA 1.510 59.794 58.200 0.140 0.000 1.011 510 S CB -0.616 62.601 63.200 0.030 0.000 0.852 510 S HN 0.680 nan 8.310 nan 0.000 0.457 511 S N 1.523 117.321 115.700 0.163 0.000 2.383 511 S HA -0.144 4.326 4.470 0.000 0.000 0.229 511 S C 2.094 176.742 174.600 0.079 0.000 1.030 511 S CA 1.785 60.063 58.200 0.129 0.000 1.002 511 S CB -0.455 62.785 63.200 0.067 0.000 0.829 511 S HN 0.696 nan 8.310 nan 0.000 0.467 512 S N 0.599 116.333 115.700 0.056 0.000 2.453 512 S HA 0.145 4.615 4.470 0.000 0.000 0.231 512 S C 1.634 176.246 174.600 0.020 0.000 1.005 512 S CA 0.625 58.833 58.200 0.012 0.000 0.949 512 S CB -0.486 62.709 63.200 -0.009 0.000 0.774 512 S HN 0.575 nan 8.310 nan 0.000 0.510 513 L N 0.567 121.843 121.223 0.088 0.000 2.567 513 L HA 0.400 4.741 4.340 0.000 0.000 0.225 513 L C 0.527 177.448 176.870 0.085 0.000 1.119 513 L CA -0.338 54.565 54.840 0.105 0.000 0.871 513 L CB -0.143 42.018 42.059 0.169 0.000 1.036 513 L HN 0.292 nan 8.230 nan 0.000 0.459 514 L N 0.746 121.973 121.223 0.007 0.000 2.513 514 L HA -0.031 4.309 4.340 0.000 0.000 0.272 514 L C 0.856 177.597 176.870 -0.215 0.000 1.187 514 L CA 0.791 55.413 54.840 -0.364 0.000 0.895 514 L CB 0.457 42.311 42.059 -0.342 0.000 1.147 514 L HN -0.031 nan 8.230 nan 0.000 0.483 515 I N 3.055 123.490 120.570 -0.225 0.000 3.565 515 I HA 0.221 4.391 4.170 0.000 0.000 0.287 515 I C 0.558 176.613 176.117 -0.104 0.000 1.193 515 I CA 0.520 61.770 61.300 -0.085 0.000 1.402 515 I CB -0.450 37.578 38.000 0.046 0.000 1.284 515 I HN 0.627 nan 8.210 nan 0.000 0.454 516 K N 1.312 121.629 120.400 -0.139 0.000 2.498 516 K HA 0.438 4.758 4.320 0.000 0.000 0.254 516 K C -1.029 175.437 176.600 -0.224 0.000 0.933 516 K CA -0.589 55.616 56.287 -0.136 0.000 0.806 516 K CB 2.739 35.219 32.500 -0.033 0.000 1.301 516 K HN -0.141 nan 8.250 nan 0.000 0.432 517 K N 3.353 123.602 120.400 -0.252 0.000 2.535 517 K HA 0.286 4.607 4.320 0.000 0.000 0.250 517 K C -1.503 174.914 176.600 -0.305 0.000 0.948 517 K CA -0.505 55.613 56.287 -0.281 0.000 0.796 517 K CB 1.077 33.460 32.500 -0.195 0.000 1.216 517 K HN 0.923 nan 8.250 nan 0.000 0.432 518 N N 0.820 119.274 118.700 -0.411 0.000 3.343 518 N HA 0.254 4.995 4.740 0.000 0.000 0.330 518 N C 0.649 176.019 175.510 -0.233 0.000 1.560 518 N CA -0.475 52.382 53.050 -0.320 0.000 0.752 518 N CB 0.796 39.057 38.487 -0.377 0.000 1.863 518 N HN 0.359 nan 8.380 nan 0.000 0.636 519 E N -1.040 119.063 120.200 -0.161 0.000 2.268 519 E HA -0.089 4.261 4.350 0.000 0.000 0.195 519 E C 1.893 178.450 176.600 -0.071 0.000 0.995 519 E CA 2.015 58.358 56.400 -0.095 0.000 0.836 519 E CB -0.962 28.700 29.700 -0.063 0.000 0.763 519 E HN 0.719 nan 8.360 nan 0.000 0.491 520 K N -0.741 119.609 120.400 -0.084 0.000 2.244 520 K HA 0.417 4.738 4.320 0.000 0.000 0.200 520 K C 0.895 177.578 176.600 0.139 0.000 1.052 520 K CA 1.074 57.385 56.287 0.041 0.000 0.980 520 K CB -0.070 32.518 32.500 0.148 0.000 0.838 520 K HN 0.890 nan 8.250 nan 0.000 0.481 521 Y N -2.977 117.314 120.300 -0.015 0.000 2.725 521 Y HA 0.690 5.240 4.550 0.001 0.000 0.333 521 Y C -1.400 174.488 175.900 -0.021 0.000 1.242 521 Y CA -1.655 56.446 58.100 0.002 0.000 1.059 521 Y CB 1.005 39.475 38.460 0.017 0.000 1.306 521 Y HN -0.029 nan 8.280 nan 0.000 0.454 522 E N 1.658 121.994 120.200 0.227 0.000 2.218 522 E HA 0.474 4.824 4.350 0.000 0.000 0.263 522 E C -1.969 174.701 176.600 0.117 0.000 0.879 522 E CA -0.927 55.491 56.400 0.030 0.000 0.762 522 E CB 2.801 32.527 29.700 0.043 0.000 1.166 522 E HN 0.605 nan 8.360 nan 0.000 0.415 523 L N 3.805 125.039 121.223 0.019 0.000 2.307 523 L HA 0.486 4.826 4.340 0.000 0.000 0.284 523 L C -1.814 174.914 176.870 -0.236 0.000 1.023 523 L CA -0.347 54.542 54.840 0.083 0.000 0.810 523 L CB 0.445 42.658 42.059 0.257 0.000 1.231 523 L HN 0.391 nan 8.230 nan 0.000 0.423 524 Y N 3.492 123.700 120.300 -0.153 0.000 2.499 524 Y HA 0.906 5.456 4.550 -0.000 0.000 0.347 524 Y C 0.616 176.415 175.900 -0.169 0.000 0.987 524 Y CA -0.273 57.670 58.100 -0.262 0.000 1.044 524 Y CB 2.474 40.476 38.460 -0.763 0.000 1.245 524 Y HN 0.816 nan 8.280 nan 0.000 0.461 525 G N 1.578 110.401 108.800 0.038 0.000 2.356 525 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 525 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 525 G C -2.353 172.505 174.900 -0.069 0.000 1.423 525 G CA -1.034 43.925 45.100 -0.235 0.000 0.806 525 G HN 0.417 nan 8.290 nan 0.000 0.527 526 K N 0.135 120.414 120.400 -0.202 0.000 2.501 526 K HA 0.743 5.064 4.320 0.000 0.000 0.252 526 K C 0.200 176.908 176.600 0.179 0.000 0.934 526 K CA -0.224 56.052 56.287 -0.018 0.000 0.797 526 K CB 1.610 33.980 32.500 -0.217 0.000 1.270 526 K HN 0.947 nan 8.250 nan 0.000 0.431 527 T N -0.277 114.439 114.554 0.269 0.000 2.902 527 T HA 0.827 5.177 4.350 0.000 0.000 0.280 527 T C 0.286 175.091 174.700 0.174 0.000 0.992 527 T CA -0.732 61.550 62.100 0.303 0.000 1.015 527 T CB 1.573 70.538 68.868 0.161 0.000 1.044 527 T HN 0.594 nan 8.240 nan 0.000 0.520 528 G N 0.072 109.021 108.800 0.248 0.000 2.731 528 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 528 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 528 G C -1.211 173.840 174.900 0.251 0.000 1.424 528 G CA -0.754 44.507 45.100 0.268 0.000 1.029 528 G HN 0.824 nan 8.290 nan 0.000 0.518 529 T N 0.526 115.188 114.554 0.181 0.000 2.991 529 T HA 0.683 5.033 4.350 0.000 0.000 0.303 529 T C 0.139 174.944 174.700 0.175 0.000 1.015 529 T CA -0.368 61.784 62.100 0.087 0.000 1.007 529 T CB 1.826 70.669 68.868 -0.041 0.000 1.034 529 T HN 0.910 nan 8.240 nan 0.000 0.446 530 G N 1.750 110.662 108.800 0.186 0.000 2.416 530 G HA2 0.770 4.730 3.960 0.000 0.000 0.329 530 G HA3 0.770 4.730 3.960 0.000 0.000 0.329 530 G C -1.303 173.750 174.900 0.255 0.000 1.173 530 G CA -0.594 44.636 45.100 0.216 0.000 0.929 530 G HN 0.804 nan 8.290 nan 0.000 0.475 531 I N 1.007 121.716 120.570 0.232 0.000 2.466 531 I HA 0.714 4.884 4.170 0.000 0.000 0.289 531 I C -0.704 175.490 176.117 0.128 0.000 1.026 531 I CA -0.815 60.607 61.300 0.203 0.000 1.078 531 I CB 1.692 39.812 38.000 0.199 0.000 1.249 531 I HN 0.564 nan 8.210 nan 0.000 0.429 532 V N 4.028 123.999 119.914 0.095 0.000 2.623 532 V HA 0.610 4.730 4.120 0.000 0.000 0.304 532 V C 0.466 176.587 176.094 0.045 0.000 1.054 532 V CA -0.029 62.315 62.300 0.074 0.000 0.882 532 V CB 1.344 33.217 31.823 0.083 0.000 1.002 532 V HN 1.054 nan 8.190 nan 0.000 0.424 533 N N 2.596 121.318 118.700 0.036 0.000 2.747 533 N HA 0.233 4.973 4.740 0.000 0.000 0.249 533 N C 2.342 177.852 175.510 0.000 0.000 1.107 533 N CA 2.201 55.263 53.050 0.020 0.000 0.707 533 N CB -1.372 37.128 38.487 0.022 0.000 1.054 533 N HN 3.045 nan 8.380 nan 0.000 0.555 534 G N -4.537 104.257 108.800 -0.009 0.000 2.199 534 G HA2 0.382 4.342 3.960 0.000 0.000 0.254 534 G HA3 0.382 4.342 3.960 0.000 0.000 0.254 534 G C 0.300 175.132 174.900 -0.113 0.000 0.982 534 G CA 1.955 47.026 45.100 -0.048 0.000 0.632 534 G HN 2.308 nan 8.290 nan 0.000 0.529 535 K N -0.174 120.173 120.400 -0.087 0.000 2.259 535 K HA 0.774 5.094 4.320 0.000 0.000 0.252 535 K C -0.062 176.509 176.600 -0.048 0.000 0.936 535 K CA -0.824 55.387 56.287 -0.127 0.000 0.810 535 K CB 0.836 33.309 32.500 -0.045 0.000 1.143 535 K HN 0.510 nan 8.250 nan 0.000 0.427 536 Y N 2.042 122.356 120.300 0.024 0.000 2.597 536 Y HA 0.008 4.558 4.550 0.000 0.000 0.336 536 Y C 1.621 177.527 175.900 0.009 0.000 1.216 536 Y CA 0.505 58.616 58.100 0.019 0.000 1.463 536 Y CB 0.867 39.329 38.460 0.003 0.000 1.303 536 Y HN 0.946 nan 8.280 nan 0.000 0.576 537 N N 1.328 120.140 118.700 0.187 0.000 2.036 537 N HA 0.012 4.752 4.740 0.000 0.000 0.228 537 N C -1.028 174.498 175.510 0.027 0.000 1.368 537 N CA -0.142 52.965 53.050 0.095 0.000 0.846 537 N CB 0.510 39.061 38.487 0.107 0.000 1.145 537 N HN 0.774 nan 8.380 nan 0.000 0.502 538 N N -0.394 118.303 118.700 -0.005 0.000 2.812 538 N HA 0.348 5.088 4.740 0.000 0.000 0.262 538 N C -1.510 173.898 175.510 -0.170 0.000 1.241 538 N CA -0.413 52.578 53.050 -0.099 0.000 0.854 538 N CB 1.177 39.727 38.487 0.105 0.000 1.506 538 N HN 0.210 nan 8.380 nan 0.000 0.576 539 G N 1.902 110.443 108.800 -0.432 0.000 2.452 539 G HA2 0.676 4.637 3.960 0.000 0.000 0.324 539 G HA3 0.676 4.637 3.960 0.000 0.000 0.324 539 G C -1.670 173.054 174.900 -0.294 0.000 1.214 539 G CA -0.398 44.542 45.100 -0.268 0.000 0.947 539 G HN 0.414 nan 8.290 nan 0.000 0.478 540 W N 0.251 121.578 121.300 0.045 0.000 3.127 540 W HA 0.642 5.302 4.660 0.000 0.000 0.330 540 W C -1.494 175.172 176.519 0.246 0.000 1.187 540 W CA -0.861 56.576 57.345 0.153 0.000 1.198 540 W CB 2.778 32.343 29.460 0.174 0.000 1.408 540 W HN 0.417 nan 8.180 nan 0.000 0.529 541 F N 3.097 123.298 119.950 0.418 0.000 2.617 541 F HA 0.700 5.227 4.527 -0.000 0.000 0.325 541 F C -1.577 174.387 175.800 0.273 0.000 1.179 541 F CA -1.279 56.892 58.000 0.284 0.000 0.965 541 F CB 0.831 39.991 39.000 0.267 0.000 1.232 541 F HN 0.007 nan 8.300 nan 0.000 0.461 542 V N 5.783 125.501 119.914 -0.327 0.000 2.540 542 V HA 0.981 5.101 4.120 0.000 0.000 0.302 542 V C 0.071 175.690 176.094 -0.791 0.000 1.035 542 V CA 0.014 62.039 62.300 -0.458 0.000 0.873 542 V CB 1.009 32.620 31.823 -0.353 0.000 0.992 542 V HN 1.060 nan 8.190 nan 0.000 0.428 543 G N 3.367 111.565 108.800 -1.003 0.000 2.500 543 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 543 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 543 G C -1.786 172.778 174.900 -0.559 0.000 1.242 543 G CA -0.205 44.481 45.100 -0.690 0.000 0.859 543 G HN 1.029 nan 8.290 nan 0.000 0.481 544 Y N -2.100 118.032 120.300 -0.280 0.000 2.609 544 Y HA 0.800 5.350 4.550 -0.000 0.000 0.336 544 Y C -1.291 174.767 175.900 0.263 0.000 1.129 544 Y CA -1.492 56.491 58.100 -0.195 0.000 1.040 544 Y CB 1.652 39.562 38.460 -0.917 0.000 1.310 544 Y HN 0.552 nan 8.280 nan 0.000 0.460 545 V N 3.790 123.948 119.914 0.407 0.000 2.656 545 V HA 0.490 4.610 4.120 0.000 0.000 0.307 545 V C -0.508 175.803 176.094 0.362 0.000 1.051 545 V CA -0.869 61.643 62.300 0.353 0.000 0.893 545 V CB 1.953 33.925 31.823 0.248 0.000 0.999 545 V HN 0.748 nan 8.190 nan 0.000 0.426 546 I N 4.160 124.933 120.570 0.339 0.000 2.362 546 I HA 0.509 4.679 4.170 0.000 0.000 0.289 546 I C 0.535 176.801 176.117 0.249 0.000 0.994 546 I CA -0.134 61.329 61.300 0.272 0.000 1.158 546 I CB 2.019 40.181 38.000 0.270 0.000 1.315 546 I HN 0.827 nan 8.210 nan 0.000 0.451 547 T N 0.992 115.675 114.554 0.215 0.000 2.870 547 T HA 0.316 4.666 4.350 0.000 0.000 0.277 547 T C 0.811 175.526 174.700 0.025 0.000 1.000 547 T CA -0.793 61.409 62.100 0.171 0.000 0.982 547 T CB 1.254 70.266 68.868 0.240 0.000 1.249 547 T HN 0.401 nan 8.240 nan 0.000 0.589 548 N N 0.155 118.766 118.700 -0.149 0.000 2.512 548 N HA -0.028 4.712 4.740 0.000 0.000 0.183 548 N C 1.074 176.329 175.510 -0.425 0.000 1.073 548 N CA 0.696 53.547 53.050 -0.331 0.000 0.911 548 N CB -0.250 37.952 38.487 -0.474 0.000 0.964 548 N HN 0.589 nan 8.380 nan 0.000 0.447 549 H N -1.774 117.342 119.070 0.077 0.000 3.017 549 H HA 0.257 4.814 4.556 0.001 0.000 0.255 549 H C -0.090 175.246 175.328 0.012 0.000 0.990 549 H CA 0.059 56.139 56.048 0.053 0.000 1.205 549 H CB 1.319 31.126 29.762 0.074 0.000 1.460 549 H HN 0.106 nan 8.280 nan 0.000 0.478 550 D N -0.133 120.314 120.400 0.079 0.000 2.779 550 D HA 0.252 4.893 4.640 0.000 0.000 0.331 550 D C -1.235 174.946 176.300 -0.200 0.000 1.331 550 D CA -0.559 53.357 54.000 -0.141 0.000 0.866 550 D CB 2.357 42.955 40.800 -0.337 0.000 1.409 550 D HN -0.020 nan 8.370 nan 0.000 0.486 551 K N 0.957 121.127 120.400 -0.384 0.000 2.443 551 K HA 0.536 4.856 4.320 0.000 0.000 0.252 551 K C -1.675 174.705 176.600 -0.367 0.000 0.933 551 K CA -0.555 55.611 56.287 -0.201 0.000 0.792 551 K CB 1.087 33.533 32.500 -0.091 0.000 1.185 551 K HN 0.332 nan 8.250 nan 0.000 0.425 552 Y N 2.401 122.738 120.300 0.061 0.000 2.376 552 Y HA 0.363 4.913 4.550 -0.000 0.000 0.340 552 Y C -0.883 175.090 175.900 0.121 0.000 0.965 552 Y CA -0.745 57.440 58.100 0.142 0.000 1.078 552 Y CB 1.354 39.917 38.460 0.172 0.000 1.193 552 Y HN 0.428 nan 8.280 nan 0.000 0.452 553 Y N 3.813 124.350 120.300 0.396 0.000 2.387 553 Y HA 0.599 5.149 4.550 0.000 0.000 0.330 553 Y C -0.352 175.742 175.900 0.323 0.000 1.133 553 Y CA -0.879 57.374 58.100 0.255 0.000 1.152 553 Y CB 1.277 39.789 38.460 0.087 0.000 1.215 553 Y HN 0.526 nan 8.280 nan 0.000 0.466 554 F N -0.233 119.906 119.950 0.314 0.000 2.713 554 F HA 0.947 5.474 4.527 -0.000 0.000 0.311 554 F C -1.624 174.250 175.800 0.124 0.000 1.141 554 F CA -1.651 56.436 58.000 0.145 0.000 0.939 554 F CB 1.142 40.222 39.000 0.134 0.000 1.325 554 F HN 0.529 nan 8.300 nan 0.000 0.453 555 A N 0.928 123.855 122.820 0.180 0.000 2.540 555 A HA 0.723 5.043 4.320 0.000 0.000 0.297 555 A C -1.454 176.387 177.584 0.429 0.000 1.056 555 A CA -0.656 51.541 52.037 0.266 0.000 0.700 555 A CB 1.455 20.583 19.000 0.213 0.000 1.280 555 A HN 0.903 nan 8.150 nan 0.000 0.398 556 T N 2.345 117.261 114.554 0.603 0.000 2.829 556 T HA 0.572 4.922 4.350 0.000 0.000 0.280 556 T C -0.852 174.142 174.700 0.490 0.000 0.999 556 T CA -0.216 62.254 62.100 0.617 0.000 0.983 556 T CB 0.816 70.037 68.868 0.589 0.000 0.968 556 T HN 0.648 nan 8.240 nan 0.000 0.446 557 H N 3.426 122.648 119.070 0.255 0.000 2.529 557 H HA 0.551 5.107 4.556 0.000 0.000 0.348 557 H C -1.450 173.812 175.328 -0.111 0.000 1.079 557 H CA -0.731 55.197 56.048 -0.200 0.000 1.198 557 H CB 0.971 30.391 29.762 -0.570 0.000 1.521 557 H HN 0.433 nan 8.280 nan 0.000 0.514 558 L N 3.809 124.422 121.223 -1.017 0.000 2.329 558 L HA 0.218 4.558 4.340 0.000 0.000 0.279 558 L C 1.013 177.356 176.870 -0.877 0.000 1.014 558 L CA -0.448 54.025 54.840 -0.613 0.000 0.814 558 L CB 2.124 44.007 42.059 -0.293 0.000 1.257 558 L HN 0.668 nan 8.230 nan 0.000 0.424 559 S N -1.403 114.048 115.700 -0.416 0.000 2.554 559 S HA 0.311 4.782 4.470 0.000 0.000 0.227 559 S C 0.234 174.786 174.600 -0.080 0.000 1.050 559 S CA 0.345 58.394 58.200 -0.251 0.000 0.927 559 S CB 0.163 63.290 63.200 -0.123 0.000 0.859 559 S HN 0.727 nan 8.310 nan 0.000 0.494 560 D N -1.161 119.216 120.400 -0.039 0.000 2.596 560 D HA 0.649 5.289 4.640 0.000 0.000 0.262 560 D C 0.545 176.861 176.300 0.027 0.000 1.210 560 D CA -0.323 53.685 54.000 0.013 0.000 0.873 560 D CB 0.543 41.365 40.800 0.036 0.000 1.408 560 D HN 1.095 nan 8.370 nan 0.000 0.441 561 G N -1.308 107.515 108.800 0.039 0.000 2.947 561 G HA2 0.405 4.365 3.960 0.000 0.000 0.251 561 G HA3 0.405 4.365 3.960 0.000 0.000 0.251 561 G C 0.715 175.646 174.900 0.052 0.000 1.481 561 G CA 1.130 46.256 45.100 0.042 0.000 1.006 561 G HN 1.847 nan 8.290 nan 0.000 0.561 562 K N 1.913 122.342 120.400 0.049 0.000 2.606 562 K HA 0.770 5.090 4.320 0.000 0.000 0.196 562 K C -2.114 174.506 176.600 0.033 0.000 1.048 562 K CA -0.503 55.842 56.287 0.098 0.000 1.017 562 K CB 1.312 33.862 32.500 0.084 0.000 1.413 562 K HN 0.666 nan 8.250 nan 0.000 0.568 563 P HA 0.081 nan 4.420 nan 0.000 0.230 563 P C -0.208 176.973 177.300 -0.199 0.000 1.791 563 P CA 0.132 63.171 63.100 -0.100 0.000 1.020 563 P CB -0.469 31.160 31.700 -0.119 0.000 1.977 564 S N -0.288 115.216 115.700 -0.328 0.000 2.713 564 S HA 0.549 5.019 4.470 0.000 0.000 0.283 564 S C 1.720 176.152 174.600 -0.280 0.000 1.161 564 S CA -0.188 57.681 58.200 -0.553 0.000 0.999 564 S CB 1.052 63.742 63.200 -0.850 0.000 1.039 564 S HN 0.174 nan 8.310 nan 0.000 0.548 565 G N 0.317 108.992 108.800 -0.209 0.000 2.422 565 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 565 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 565 G C 1.515 176.343 174.900 -0.119 0.000 1.140 565 G CA 0.853 45.923 45.100 -0.049 0.000 0.775 565 G HN 0.999 nan 8.290 nan 0.000 0.545 566 K N 1.075 121.360 120.400 -0.191 0.000 2.057 566 K HA -0.067 4.253 4.320 0.000 0.000 0.207 566 K C 2.193 178.671 176.600 -0.204 0.000 1.049 566 K CA 1.731 57.899 56.287 -0.198 0.000 0.931 566 K CB -0.811 31.581 32.500 -0.179 0.000 0.714 566 K HN 0.340 nan 8.250 nan 0.000 0.440 567 N N 0.068 118.653 118.700 -0.193 0.000 2.300 567 N HA 0.049 4.789 4.740 0.000 0.000 0.179 567 N C 2.072 177.471 175.510 -0.186 0.000 1.016 567 N CA 1.349 54.290 53.050 -0.181 0.000 0.876 567 N CB -0.169 38.223 38.487 -0.158 0.000 0.979 567 N HN 0.500 nan 8.380 nan 0.000 0.432 568 A N 0.910 123.646 122.820 -0.140 0.000 1.969 568 A HA -0.147 4.173 4.320 0.000 0.000 0.218 568 A C 2.127 179.694 177.584 -0.028 0.000 1.169 568 A CA 1.409 53.419 52.037 -0.043 0.000 0.635 568 A CB -0.421 18.634 19.000 0.091 0.000 0.810 568 A HN 0.404 nan 8.150 nan 0.000 0.445 569 E N -0.105 119.951 120.200 -0.240 0.000 2.072 569 E HA -0.123 4.227 4.350 0.000 0.000 0.191 569 E C 1.897 178.259 176.600 -0.397 0.000 0.985 569 E CA 0.912 56.908 56.400 -0.674 0.000 0.801 569 E CB -0.192 28.881 29.700 -1.046 0.000 0.750 569 E HN 0.624 nan 8.360 nan 0.000 0.452 570 L N 0.623 121.670 121.223 -0.293 0.000 2.046 570 L HA -0.180 4.160 4.340 0.000 0.000 0.208 570 L C 2.550 179.282 176.870 -0.229 0.000 1.077 570 L CA 0.935 55.635 54.840 -0.234 0.000 0.747 570 L CB -0.334 41.606 42.059 -0.198 0.000 0.896 570 L HN 0.253 nan 8.230 nan 0.000 0.432 571 I N -0.828 119.590 120.570 -0.254 0.000 2.226 571 I HA -0.283 3.887 4.170 0.000 0.000 0.245 571 I C 2.630 178.580 176.117 -0.277 0.000 1.100 571 I CA 1.144 62.239 61.300 -0.342 0.000 1.374 571 I CB -0.193 37.474 38.000 -0.555 0.000 1.057 571 I HN 0.187 nan 8.210 nan 0.000 0.413 572 S N 0.333 115.974 115.700 -0.099 0.000 2.359 572 S HA -0.231 4.239 4.470 0.000 0.000 0.224 572 S C 1.869 176.359 174.600 -0.184 0.000 1.035 572 S CA 1.492 59.708 58.200 0.026 0.000 1.018 572 S CB -0.310 63.163 63.200 0.456 0.000 0.876 572 S HN 0.451 nan 8.310 nan 0.000 0.448 573 E N 1.094 121.191 120.200 -0.172 0.000 2.110 573 E HA -0.127 4.223 4.350 0.000 0.000 0.193 573 E C 2.562 179.020 176.600 -0.236 0.000 0.988 573 E CA 1.492 57.767 56.400 -0.208 0.000 0.804 573 E CB -0.261 29.340 29.700 -0.165 0.000 0.745 573 E HN 0.585 nan 8.360 nan 0.000 0.458 574 K N 0.970 121.228 120.400 -0.237 0.000 2.057 574 K HA -0.092 4.228 4.320 0.000 0.000 0.206 574 K C 1.826 178.258 176.600 -0.280 0.000 1.050 574 K CA 1.425 57.573 56.287 -0.232 0.000 0.935 574 K CB -0.919 31.448 32.500 -0.222 0.000 0.715 574 K HN 0.086 nan 8.250 nan 0.000 0.439 575 I N 0.593 120.940 120.570 -0.371 0.000 2.179 575 I HA -0.213 3.957 4.170 0.000 0.000 0.242 575 I C 2.533 178.391 176.117 -0.431 0.000 1.088 575 I CA 1.124 62.135 61.300 -0.482 0.000 1.357 575 I CB -0.187 37.292 38.000 -0.868 0.000 1.051 575 I HN 0.193 nan 8.210 nan 0.000 0.409 576 L N 0.960 121.934 121.223 -0.415 0.000 2.083 576 L HA -0.240 4.101 4.340 0.000 0.000 0.209 576 L C 3.106 179.769 176.870 -0.344 0.000 1.083 576 L CA 1.732 56.339 54.840 -0.390 0.000 0.752 576 L CB -0.991 40.791 42.059 -0.460 0.000 0.899 576 L HN 0.244 nan 8.230 nan 0.000 0.433 577 K N 0.463 120.687 120.400 -0.293 0.000 2.025 577 K HA -0.214 4.106 4.320 0.000 0.000 0.207 577 K C 1.935 178.421 176.600 -0.191 0.000 1.049 577 K CA 1.675 57.827 56.287 -0.225 0.000 0.933 577 K CB -0.896 31.496 32.500 -0.180 0.000 0.714 577 K HN 0.492 nan 8.250 nan 0.000 0.438 578 E N -0.321 119.760 120.200 -0.198 0.000 2.153 578 E HA -0.095 4.255 4.350 0.000 0.000 0.194 578 E C 1.990 178.493 176.600 -0.161 0.000 0.988 578 E CA 1.201 57.502 56.400 -0.164 0.000 0.811 578 E CB -0.143 29.457 29.700 -0.168 0.000 0.746 578 E HN 0.613 nan 8.360 nan 0.000 0.466 579 M N -0.870 118.606 119.600 -0.206 0.000 2.618 579 M HA 0.114 4.594 4.480 0.000 0.000 0.240 579 M C 1.174 177.354 176.300 -0.199 0.000 1.123 579 M CA 0.819 55.997 55.300 -0.203 0.000 1.060 579 M CB 0.742 33.187 32.600 -0.259 0.000 1.535 579 M HN 0.357 nan 8.290 nan 0.000 0.507 580 G N -0.095 108.592 108.800 -0.187 0.000 2.143 580 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 580 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 580 G C 0.567 175.355 174.900 -0.187 0.000 0.981 580 G CA 0.271 45.281 45.100 -0.151 0.000 0.665 580 G HN 0.324 nan 8.290 nan 0.000 0.528 581 V N 0.076 119.802 119.914 -0.313 0.000 2.535 581 V HA 0.254 4.374 4.120 0.000 0.000 0.246 581 V C 1.895 177.789 176.094 -0.333 0.000 1.045 581 V CA 1.795 63.841 62.300 -0.423 0.000 1.058 581 V CB -0.230 31.163 31.823 -0.717 0.000 0.689 581 V HN 0.446 nan 8.190 nan 0.000 0.461 582 L N 0.000 120.999 121.223 -0.374 0.000 2.949 582 L HA 0.000 4.340 4.340 0.000 0.000 0.249 582 L CA 0.000 54.560 54.840 -0.466 0.000 0.813 582 L CB 0.000 41.666 42.059 -0.655 0.000 0.961 582 L HN 0.000 nan 8.230 nan 0.000 0.502