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 3epz_1_B DATA FIRST_RESID 342 DATA SEQUENCE GRXXXXFQGP KCIQCGQYLD DPDLKYGQHP PDAVDEPQXL TNEXXXXXXX DATA SEQUENCE XXXXXXXXXX LPQHKLTCFS VYCKHGHLCP IDTGLIEKNI ELFFSGSAKP DATA SEQUENCE IYDDDXXXEG GVNGKNLGPI NEWWITXXXX XXKALIGFST SFAEYILXDP DATA SEQUENCE SPEYAPIFGL XQEKIYISKI VVEFLQSNSD STYEDLINKI ETTVPPSGLN DATA SEQUENCE LNRFTEDSLL RHAQFVVEQV ESYDEAGDXX XQPIFLTPCX RDLIKLAGVT DATA SEQUENCE LGQRRA 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 342 G HA2 0.000 nan 3.960 nan 0.000 0.244 342 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 342 G C 0.000 174.911 174.900 0.019 0.000 0.946 342 G CA 0.000 45.110 45.100 0.017 0.000 0.502 349 Q N 0.322 120.150 119.800 0.046 0.000 2.504 349 Q HA 0.097 4.436 4.340 -0.001 0.000 0.274 349 Q C 0.220 176.313 176.000 0.156 0.000 1.103 349 Q CA 1.581 57.448 55.803 0.106 0.000 0.962 349 Q CB -2.382 26.389 28.738 0.055 0.000 1.322 349 Q HN 1.191 nan 8.270 nan 0.000 0.500 350 G N -0.812 108.143 108.800 0.258 0.000 2.949 350 G HA2 0.897 4.857 3.960 -0.001 0.000 0.285 350 G HA3 0.897 4.857 3.960 -0.001 0.000 0.285 350 G C -2.649 172.424 174.900 0.289 0.000 1.395 350 G CA -0.451 44.790 45.100 0.235 0.000 0.901 350 G HN 0.506 nan 8.290 nan 0.000 0.519 351 P HA 0.387 nan 4.420 nan 0.000 0.274 351 P C -1.056 176.236 177.300 -0.015 0.000 1.237 351 P CA -0.221 62.917 63.100 0.065 0.000 0.793 351 P CB 1.436 33.157 31.700 0.034 0.000 0.977 352 K N 0.353 120.676 120.400 -0.128 0.000 2.259 352 K HA 0.376 4.695 4.320 -0.001 0.000 0.252 352 K C -0.482 176.060 176.600 -0.098 0.000 0.936 352 K CA -0.710 55.438 56.287 -0.231 0.000 0.810 352 K CB 1.583 33.845 32.500 -0.395 0.000 1.143 352 K HN 0.472 nan 8.250 nan 0.000 0.427 353 C N 4.550 123.813 119.300 -0.061 0.000 2.634 353 C HA 0.105 4.564 4.460 -0.001 0.000 0.418 353 C C 1.979 177.009 174.990 0.067 0.000 1.373 353 C CA -0.397 58.661 59.018 0.066 0.000 1.756 353 C CB -1.329 26.550 27.740 0.232 0.000 2.589 353 C HN 0.946 nan 8.230 nan 0.000 0.602 354 I N 3.393 124.019 120.570 0.094 0.000 2.676 354 I HA -0.078 4.091 4.170 -0.001 0.000 0.259 354 I C 1.908 178.090 176.117 0.108 0.000 1.194 354 I CA 1.136 62.486 61.300 0.082 0.000 1.473 354 I CB -0.490 37.558 38.000 0.080 0.000 1.096 354 I HN 0.667 nan 8.210 nan 0.000 0.443 355 Q N 0.838 120.740 119.800 0.170 0.000 2.033 355 Q HA -0.075 4.264 4.340 -0.001 0.000 0.196 355 Q C 2.519 178.600 176.000 0.136 0.000 0.970 355 Q CA 1.717 57.610 55.803 0.150 0.000 0.828 355 Q CB -0.917 27.924 28.738 0.172 0.000 0.895 355 Q HN 0.600 nan 8.270 nan 0.000 0.440 356 C N -0.526 118.882 119.300 0.181 0.000 2.473 356 C HA 0.039 4.498 4.460 -0.001 0.000 0.279 356 C C 1.980 177.019 174.990 0.081 0.000 1.250 356 C CA 1.778 60.891 59.018 0.157 0.000 1.713 356 C CB -0.874 26.993 27.740 0.212 0.000 2.066 356 C HN 0.855 nan 8.230 nan 0.000 0.474 357 G N -0.939 107.883 108.800 0.037 0.000 2.175 357 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 357 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 357 G C 0.013 174.854 174.900 -0.098 0.000 0.982 357 G CA 0.232 45.315 45.100 -0.028 0.000 0.641 357 G HN 0.631 nan 8.290 nan 0.000 0.527 358 Q N -0.514 119.246 119.800 -0.068 0.000 2.259 358 Q HA 0.525 4.865 4.340 -0.001 0.000 0.246 358 Q C -0.525 175.379 176.000 -0.160 0.000 0.920 358 Q CA -0.775 54.982 55.803 -0.077 0.000 0.895 358 Q CB 0.897 29.605 28.738 -0.050 0.000 1.220 358 Q HN 0.368 nan 8.270 nan 0.000 0.439 359 Y N 1.730 122.014 120.300 -0.027 0.000 2.496 359 Y HA -0.075 4.475 4.550 -0.001 0.000 0.334 359 Y C 1.080 176.891 175.900 -0.149 0.000 1.080 359 Y CA -0.066 58.012 58.100 -0.036 0.000 1.355 359 Y CB 0.331 38.833 38.460 0.071 0.000 1.193 359 Y HN 0.636 nan 8.280 nan 0.000 0.523 360 L N 2.819 124.027 121.223 -0.026 0.000 2.127 360 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 360 L C 1.950 178.782 176.870 -0.063 0.000 1.089 360 L CA 2.407 57.199 54.840 -0.081 0.000 0.757 360 L CB -0.692 41.350 42.059 -0.028 0.000 0.899 360 L HN 0.886 nan 8.230 nan 0.000 0.434 361 D N -1.191 119.169 120.400 -0.066 0.000 2.427 361 D HA 0.393 5.032 4.640 -0.001 0.000 0.224 361 D C 0.494 176.483 176.300 -0.519 0.000 1.157 361 D CA 0.540 54.427 54.000 -0.188 0.000 0.828 361 D CB -1.003 39.726 40.800 -0.119 0.000 0.974 361 D HN 0.515 nan 8.370 nan 0.000 0.498 362 D N 0.840 120.952 120.400 -0.480 0.000 2.277 362 D HA 0.434 5.073 4.640 -0.001 0.000 0.249 362 D C -1.400 174.679 176.300 -0.368 0.000 1.134 362 D CA -1.264 52.300 54.000 -0.727 0.000 0.863 362 D CB 0.908 41.565 40.800 -0.238 0.000 1.143 362 D HN 0.032 nan 8.370 nan 0.000 0.458 363 P HA -0.017 nan 4.420 nan 0.000 0.218 363 P C 1.479 178.753 177.300 -0.043 0.000 1.148 363 P CA 1.746 64.771 63.100 -0.126 0.000 0.822 363 P CB 0.095 31.759 31.700 -0.060 0.000 0.784 364 D N -0.516 119.875 120.400 -0.015 0.000 2.269 364 D HA -0.063 4.577 4.640 -0.001 0.000 0.208 364 D C 0.897 177.203 176.300 0.010 0.000 0.963 364 D CA 0.100 54.112 54.000 0.020 0.000 0.864 364 D CB -0.848 39.985 40.800 0.055 0.000 0.936 364 D HN 0.087 nan 8.370 nan 0.000 0.505 365 L N 1.137 122.348 121.223 -0.020 0.000 2.601 365 L HA 0.213 4.552 4.340 -0.001 0.000 0.277 365 L C -0.049 176.820 176.870 -0.003 0.000 1.219 365 L CA 0.038 54.851 54.840 -0.046 0.000 0.915 365 L CB 0.636 42.623 42.059 -0.120 0.000 1.160 365 L HN 0.022 nan 8.230 nan 0.000 0.494 366 K N 4.658 125.055 120.400 -0.005 0.000 2.281 366 K HA 0.430 4.749 4.320 -0.001 0.000 0.242 366 K C -1.236 175.364 176.600 0.000 0.000 0.971 366 K CA -0.561 55.762 56.287 0.061 0.000 0.834 366 K CB 1.588 34.139 32.500 0.086 0.000 1.181 366 K HN 0.451 nan 8.250 nan 0.000 0.435 367 Y N -1.043 119.288 120.300 0.052 0.000 2.549 367 Y HA 0.408 4.957 4.550 -0.001 0.000 0.339 367 Y C 0.965 176.820 175.900 -0.075 0.000 1.053 367 Y CA -0.658 57.451 58.100 0.014 0.000 1.105 367 Y CB 1.981 40.431 38.460 -0.017 0.000 1.258 367 Y HN 0.728 nan 8.280 nan 0.000 0.478 368 G N 1.709 110.482 108.800 -0.046 0.000 2.358 368 G HA2 0.409 4.368 3.960 -0.001 0.000 0.273 368 G HA3 0.409 4.368 3.960 -0.001 0.000 0.273 368 G C -1.029 173.632 174.900 -0.397 0.000 1.215 368 G CA -0.337 44.571 45.100 -0.322 0.000 0.910 368 G HN 0.561 nan 8.290 nan 0.000 0.467 369 Q N 1.313 120.911 119.800 -0.336 0.000 2.304 369 Q HA 0.371 4.711 4.340 -0.001 0.000 0.270 369 Q C -0.978 174.839 176.000 -0.304 0.000 1.035 369 Q CA -0.655 54.903 55.803 -0.408 0.000 0.781 369 Q CB 2.297 30.933 28.738 -0.171 0.000 1.261 369 Q HN 0.881 nan 8.270 nan 0.000 0.444 370 H N 0.191 119.240 119.070 -0.035 0.000 2.710 370 H HA 0.559 5.115 4.556 -0.001 0.000 0.361 370 H C -2.116 173.201 175.328 -0.019 0.000 1.175 370 H CA -2.298 53.739 56.048 -0.018 0.000 1.206 370 H CB 0.355 30.107 29.762 -0.018 0.000 1.750 370 H HN 0.415 nan 8.280 nan 0.000 0.553 371 P HA 0.054 nan 4.420 nan 0.000 0.272 371 P C -2.110 175.222 177.300 0.053 0.000 1.230 371 P CA -1.448 61.685 63.100 0.055 0.000 0.788 371 P CB 0.706 32.429 31.700 0.038 0.000 0.949 372 P HA -0.103 nan 4.420 nan 0.000 0.222 372 P C 0.731 178.039 177.300 0.012 0.000 1.153 372 P CA 1.162 64.273 63.100 0.018 0.000 0.798 372 P CB -0.104 31.599 31.700 0.004 0.000 0.796 373 D N -0.232 120.172 120.400 0.007 0.000 2.363 373 D HA 0.032 4.672 4.640 -0.001 0.000 0.220 373 D C 0.642 176.935 176.300 -0.012 0.000 0.994 373 D CA -0.033 53.965 54.000 -0.004 0.000 0.890 373 D CB -1.115 39.681 40.800 -0.006 0.000 0.906 373 D HN 0.055 nan 8.370 nan 0.000 0.530 374 A N 0.855 123.671 122.820 -0.006 0.000 2.548 374 A HA 0.414 4.733 4.320 -0.001 0.000 0.247 374 A C 0.658 178.205 177.584 -0.061 0.000 1.067 374 A CA -0.136 51.880 52.037 -0.036 0.000 0.757 374 A CB -0.057 18.920 19.000 -0.038 0.000 0.996 374 A HN 0.308 nan 8.150 nan 0.000 0.504 375 V N 0.603 120.471 119.914 -0.077 0.000 3.234 375 V HA 0.575 4.694 4.120 -0.001 0.000 0.317 375 V C 0.318 176.345 176.094 -0.111 0.000 1.147 375 V CA -1.152 61.099 62.300 -0.082 0.000 1.037 375 V CB 0.809 32.592 31.823 -0.068 0.000 1.148 375 V HN 0.748 nan 8.190 nan 0.000 0.455 376 D N 0.013 120.351 120.400 -0.104 0.000 2.390 376 D HA 0.042 4.681 4.640 -0.001 0.000 0.236 376 D C 1.093 177.302 176.300 -0.152 0.000 1.189 376 D CA 0.905 54.833 54.000 -0.120 0.000 0.887 376 D CB 0.980 41.716 40.800 -0.107 0.000 1.198 376 D HN 0.889 nan 8.370 nan 0.000 0.444 377 E N 1.378 121.470 120.200 -0.179 0.000 2.031 377 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 377 E C -0.934 175.477 176.600 -0.314 0.000 0.994 377 E CA 0.793 57.070 56.400 -0.205 0.000 0.800 377 E CB -0.316 29.300 29.700 -0.139 0.000 0.752 377 E HN 0.407 nan 8.360 nan 0.000 0.447 378 P HA -0.120 nan 4.420 nan 0.000 0.221 378 P C 0.524 177.683 177.300 -0.235 0.000 1.150 378 P CA 0.904 63.692 63.100 -0.521 0.000 0.800 378 P CB -0.023 31.295 31.700 -0.636 0.000 0.787 382 T N -2.035 112.489 114.554 -0.049 0.000 3.215 382 T HA 0.103 4.452 4.350 -0.001 0.000 0.254 382 T C 0.824 175.508 174.700 -0.027 0.000 1.149 382 T CA 0.290 62.373 62.100 -0.027 0.000 1.042 382 T CB -0.542 68.307 68.868 -0.031 0.000 0.966 382 T HN 0.147 nan 8.240 nan 0.000 0.534 383 N N 2.063 120.737 118.700 -0.043 0.000 2.381 383 N HA 0.192 4.931 4.740 -0.001 0.000 0.254 383 N C 0.311 175.804 175.510 -0.028 0.000 1.264 383 N CA -0.507 52.520 53.050 -0.039 0.000 0.942 383 N CB 0.533 38.986 38.487 -0.055 0.000 1.190 383 N HN 0.571 nan 8.380 nan 0.000 0.495 403 P HA 0.456 nan 4.420 nan 0.000 0.268 403 P C -1.068 176.012 177.300 -0.367 0.000 1.205 403 P CA 0.051 63.039 63.100 -0.186 0.000 0.771 403 P CB 0.752 32.406 31.700 -0.076 0.000 0.858 404 Q N 1.782 121.266 119.800 -0.526 0.000 2.321 404 Q HA 0.528 4.867 4.340 -0.001 0.000 0.270 404 Q C -0.757 174.882 176.000 -0.601 0.000 1.032 404 Q CA -0.715 54.822 55.803 -0.443 0.000 0.784 404 Q CB 1.539 30.183 28.738 -0.157 0.000 1.264 404 Q HN 0.689 nan 8.270 nan 0.000 0.448 405 H N -0.441 118.581 119.070 -0.079 0.000 2.949 405 H HA 0.592 5.147 4.556 -0.001 0.000 0.356 405 H C -0.620 174.735 175.328 0.046 0.000 1.212 405 H CA -0.753 55.284 56.048 -0.018 0.000 1.136 405 H CB 1.750 31.517 29.762 0.009 0.000 1.869 405 H HN 0.535 nan 8.280 nan 0.000 0.556 406 K N 0.656 121.166 120.400 0.183 0.000 2.107 406 K HA 0.505 4.825 4.320 -0.001 0.000 0.251 406 K C -0.399 176.312 176.600 0.185 0.000 1.012 406 K CA -0.690 55.676 56.287 0.130 0.000 0.920 406 K CB 0.932 33.471 32.500 0.064 0.000 1.033 406 K HN 0.440 nan 8.250 nan 0.000 0.478 407 L N 0.564 121.863 121.223 0.126 0.000 2.543 407 L HA 0.482 4.821 4.340 -0.001 0.000 0.265 407 L C -0.781 176.169 176.870 0.134 0.000 0.945 407 L CA 0.214 55.130 54.840 0.127 0.000 0.869 407 L CB 2.333 44.454 42.059 0.105 0.000 1.294 407 L HN 0.827 nan 8.230 nan 0.000 0.405 408 T N 0.825 115.462 114.554 0.137 0.000 2.888 408 T HA 0.218 4.567 4.350 -0.001 0.000 0.288 408 T C -0.004 174.737 174.700 0.068 0.000 1.063 408 T CA -0.171 62.005 62.100 0.127 0.000 1.010 408 T CB 1.597 70.497 68.868 0.053 0.000 1.214 408 T HN 0.859 nan 8.240 nan 0.000 0.533 409 C N 2.333 121.592 119.300 -0.068 0.000 4.114 409 C HA -0.152 4.307 4.460 -0.001 0.000 0.300 409 C C 0.456 175.387 174.990 -0.099 0.000 1.423 409 C CA -0.081 58.861 59.018 -0.126 0.000 2.034 409 C CB -3.077 24.639 27.740 -0.040 0.000 1.299 409 C HN 0.681 nan 8.230 nan 0.000 0.727 410 F N 1.261 121.164 119.950 -0.078 0.000 2.410 410 F HA 0.683 5.209 4.527 -0.001 0.000 0.334 410 F C 0.304 176.016 175.800 -0.147 0.000 1.134 410 F CA -0.511 57.428 58.000 -0.101 0.000 1.227 410 F CB 0.414 39.293 39.000 -0.201 0.000 1.194 410 F HN 0.228 nan 8.300 nan 0.000 0.571 411 S N 1.051 116.806 115.700 0.091 0.000 2.549 411 S HA 0.711 5.180 4.470 -0.001 0.000 0.280 411 S C -1.214 173.256 174.600 -0.217 0.000 1.109 411 S CA -0.813 57.258 58.200 -0.214 0.000 0.905 411 S CB 1.982 65.260 63.200 0.130 0.000 1.081 411 S HN 0.610 nan 8.310 nan 0.000 0.477 412 V N 3.550 123.079 119.914 -0.643 0.000 2.487 412 V HA 0.670 4.789 4.120 -0.001 0.000 0.298 412 V C -1.348 174.776 176.094 0.049 0.000 1.028 412 V CA -0.667 61.476 62.300 -0.261 0.000 0.860 412 V CB 0.791 32.514 31.823 -0.167 0.000 0.991 412 V HN 0.919 nan 8.190 nan 0.000 0.427 413 Y N 2.304 122.667 120.300 0.106 0.000 2.588 413 Y HA 0.771 5.320 4.550 -0.001 0.000 0.343 413 Y C 0.347 176.343 175.900 0.160 0.000 1.065 413 Y CA -1.473 56.709 58.100 0.136 0.000 1.038 413 Y CB 0.404 38.935 38.460 0.118 0.000 1.297 413 Y HN 0.763 nan 8.280 nan 0.000 0.467 414 C N 0.956 120.433 119.300 0.295 0.000 2.711 414 C HA 0.345 4.804 4.460 -0.001 0.000 0.306 414 C C 1.673 176.816 174.990 0.255 0.000 1.479 414 C CA 0.050 59.201 59.018 0.222 0.000 2.271 414 C CB 0.474 28.313 27.740 0.165 0.000 2.155 414 C HN 1.169 nan 8.230 nan 0.000 0.674 415 K N -0.453 120.008 120.400 0.102 0.000 2.439 415 K HA -0.040 4.279 4.320 -0.001 0.000 0.197 415 K C 1.086 177.516 176.600 -0.284 0.000 1.041 415 K CA 1.783 58.014 56.287 -0.093 0.000 0.970 415 K CB -0.631 31.805 32.500 -0.108 0.000 0.773 415 K HN 0.900 nan 8.250 nan 0.000 0.479 416 H N -0.427 118.586 119.070 -0.095 0.000 2.529 416 H HA 0.256 4.812 4.556 -0.001 0.000 0.277 416 H C 0.807 175.960 175.328 -0.292 0.000 1.004 416 H CA 0.162 56.070 56.048 -0.233 0.000 1.167 416 H CB 0.992 30.534 29.762 -0.368 0.000 1.445 416 H HN 0.491 nan 8.280 nan 0.000 0.554 417 G N 0.797 109.548 108.800 -0.083 0.000 2.143 417 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.249 417 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.249 417 G C -0.363 174.470 174.900 -0.112 0.000 0.981 417 G CA -0.171 44.873 45.100 -0.095 0.000 0.665 417 G HN 0.609 nan 8.290 nan 0.000 0.528 418 H N 0.011 119.054 119.070 -0.045 0.000 2.899 418 H HA 0.468 5.023 4.556 -0.001 0.000 0.303 418 H C 1.123 176.495 175.328 0.073 0.000 1.042 418 H CA -0.809 55.129 56.048 -0.183 0.000 1.479 418 H CB 0.691 30.370 29.762 -0.139 0.000 1.493 418 H HN 0.232 nan 8.280 nan 0.000 0.534 419 L N 4.532 125.876 121.223 0.200 0.000 2.499 419 L HA 0.098 4.437 4.340 -0.001 0.000 0.273 419 L C 0.283 177.340 176.870 0.313 0.000 1.195 419 L CA -0.028 55.013 54.840 0.336 0.000 0.882 419 L CB -0.071 42.203 42.059 0.358 0.000 1.133 419 L HN 0.797 nan 8.230 nan 0.000 0.483 420 C N 2.441 121.975 119.300 0.390 0.000 3.239 420 C HA 0.713 5.172 4.460 -0.001 0.000 0.317 420 C C -2.623 172.561 174.990 0.323 0.000 1.310 420 C CA -1.966 57.218 59.018 0.277 0.000 1.371 420 C CB 1.875 29.735 27.740 0.199 0.000 1.714 420 C HN 0.532 nan 8.230 nan 0.000 0.473 421 P HA 0.290 nan 4.420 nan 0.000 0.273 421 P C 0.605 177.965 177.300 0.100 0.000 1.250 421 P CA -0.247 62.947 63.100 0.157 0.000 0.793 421 P CB 0.609 32.340 31.700 0.050 0.000 1.011 422 I N -2.611 117.954 120.570 -0.009 0.000 3.883 422 I HA 0.165 4.334 4.170 -0.001 0.000 0.326 422 I C 0.474 176.500 176.117 -0.152 0.000 1.283 422 I CA 0.379 61.551 61.300 -0.213 0.000 1.161 422 I CB -0.438 37.246 38.000 -0.526 0.000 1.012 422 I HN 0.078 nan 8.210 nan 0.000 0.421 423 D N 0.897 121.297 120.400 0.000 0.000 2.696 423 D HA 0.020 4.659 4.640 -0.001 0.000 0.269 423 D C 0.926 177.358 176.300 0.221 0.000 1.319 423 D CA 0.283 54.435 54.000 0.254 0.000 0.826 423 D CB -0.138 40.813 40.800 0.251 0.000 1.086 423 D HN 0.376 nan 8.370 nan 0.000 0.481 424 T N -4.487 110.165 114.554 0.164 0.000 3.092 424 T HA 0.445 4.794 4.350 -0.001 0.000 0.258 424 T C 1.527 176.314 174.700 0.144 0.000 1.031 424 T CA 0.214 62.395 62.100 0.134 0.000 0.925 424 T CB 0.447 69.369 68.868 0.091 0.000 1.036 424 T HN 0.309 nan 8.240 nan 0.000 0.544 425 G N 1.275 110.180 108.800 0.174 0.000 2.144 425 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 425 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 425 G C 0.658 175.621 174.900 0.105 0.000 0.988 425 G CA 0.209 45.399 45.100 0.149 0.000 0.659 425 G HN 0.508 nan 8.290 nan 0.000 0.522 426 L N 0.551 121.832 121.223 0.097 0.000 2.027 426 L HA -0.027 4.312 4.340 -0.001 0.000 0.206 426 L C 3.022 179.919 176.870 0.046 0.000 1.074 426 L CA 1.453 56.332 54.840 0.065 0.000 0.745 426 L CB -0.616 41.477 42.059 0.057 0.000 0.898 426 L HN 0.271 nan 8.230 nan 0.000 0.433 427 I N 0.113 120.716 120.570 0.056 0.000 2.151 427 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 427 I C 2.468 178.603 176.117 0.030 0.000 1.080 427 I CA 1.621 62.941 61.300 0.034 0.000 1.339 427 I CB -1.256 36.792 38.000 0.080 0.000 1.039 427 I HN 0.271 nan 8.210 nan 0.000 0.409 428 E N 1.515 121.745 120.200 0.051 0.000 2.049 428 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 428 E C 1.999 178.608 176.600 0.016 0.000 1.007 428 E CA 1.357 57.774 56.400 0.029 0.000 0.809 428 E CB -0.368 29.357 29.700 0.042 0.000 0.749 428 E HN 0.423 nan 8.360 nan 0.000 0.450 429 K N 0.142 120.559 120.400 0.027 0.000 2.616 429 K HA -0.037 4.282 4.320 -0.001 0.000 0.192 429 K C 0.280 176.887 176.600 0.011 0.000 1.031 429 K CA 0.583 56.883 56.287 0.021 0.000 1.004 429 K CB -0.265 32.254 32.500 0.032 0.000 0.810 429 K HN 0.085 nan 8.250 nan 0.000 0.497 430 N N 0.712 119.413 118.700 0.002 0.000 2.776 430 N HA -0.126 4.613 4.740 -0.001 0.000 0.250 430 N C -0.329 175.174 175.510 -0.012 0.000 1.112 430 N CA 0.609 53.652 53.050 -0.011 0.000 0.733 430 N CB -1.031 37.449 38.487 -0.012 0.000 1.097 430 N HN 0.162 nan 8.380 nan 0.000 0.558 431 I N 1.202 121.769 120.570 -0.006 0.000 2.441 431 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 431 I C 0.971 177.058 176.117 -0.051 0.000 1.049 431 I CA 0.048 61.345 61.300 -0.004 0.000 1.381 431 I CB 0.875 38.889 38.000 0.022 0.000 1.409 431 I HN 0.319 nan 8.210 nan 0.000 0.523 432 E N 6.841 127.003 120.200 -0.063 0.000 2.129 432 E HA 0.318 4.667 4.350 -0.001 0.000 0.283 432 E C -0.800 175.651 176.600 -0.248 0.000 1.080 432 E CA -0.256 56.019 56.400 -0.208 0.000 0.867 432 E CB 0.861 30.460 29.700 -0.167 0.000 1.056 432 E HN 0.388 nan 8.360 nan 0.000 0.404 433 L N 4.503 125.515 121.223 -0.353 0.000 2.295 433 L HA 0.469 4.809 4.340 -0.001 0.000 0.285 433 L C -0.325 176.253 176.870 -0.488 0.000 1.035 433 L CA -0.602 54.077 54.840 -0.267 0.000 0.806 433 L CB 0.458 42.400 42.059 -0.196 0.000 1.214 433 L HN 0.426 nan 8.230 nan 0.000 0.426 434 F N 2.460 122.234 119.950 -0.293 0.000 2.509 434 F HA 0.677 5.204 4.527 -0.001 0.000 0.334 434 F C 0.052 175.437 175.800 -0.693 0.000 1.060 434 F CA -0.634 57.110 58.000 -0.427 0.000 0.997 434 F CB 1.700 40.451 39.000 -0.416 0.000 1.271 434 F HN 0.301 nan 8.300 nan 0.000 0.488 435 F N -0.858 118.789 119.950 -0.504 0.000 2.662 435 F HA 0.822 5.348 4.527 -0.001 0.000 0.312 435 F C -0.992 174.724 175.800 -0.140 0.000 1.113 435 F CA -1.162 56.594 58.000 -0.406 0.000 0.951 435 F CB 1.659 40.545 39.000 -0.188 0.000 1.344 435 F HN 0.430 nan 8.300 nan 0.000 0.462 436 S N 0.356 116.142 115.700 0.143 0.000 2.564 436 S HA 1.017 5.487 4.470 -0.001 0.000 0.274 436 S C -0.697 173.994 174.600 0.151 0.000 1.124 436 S CA -0.194 58.057 58.200 0.085 0.000 0.869 436 S CB 1.495 64.840 63.200 0.241 0.000 1.105 436 S HN 2.254 nan 8.310 nan 0.000 0.472 437 G N 0.348 109.191 108.800 0.072 0.000 2.333 437 G HA2 0.443 4.402 3.960 -0.001 0.000 0.288 437 G HA3 0.443 4.402 3.960 -0.001 0.000 0.288 437 G C -1.470 173.457 174.900 0.046 0.000 1.286 437 G CA -0.169 44.984 45.100 0.089 0.000 0.865 437 G HN 1.220 nan 8.290 nan 0.000 0.506 438 S N -0.542 115.191 115.700 0.055 0.000 2.456 438 S HA 0.704 5.173 4.470 -0.001 0.000 0.316 438 S C 0.234 174.867 174.600 0.055 0.000 1.089 438 S CA 0.412 58.633 58.200 0.036 0.000 1.101 438 S CB 0.748 63.962 63.200 0.024 0.000 0.995 438 S HN 1.793 nan 8.310 nan 0.000 0.468 439 A N 5.617 128.466 122.820 0.048 0.000 2.269 439 A HA 0.538 4.857 4.320 -0.001 0.000 0.302 439 A C 0.036 177.621 177.584 0.002 0.000 1.266 439 A CA -0.495 51.586 52.037 0.073 0.000 0.894 439 A CB 0.255 19.313 19.000 0.097 0.000 1.147 439 A HN 0.811 nan 8.150 nan 0.000 0.537 440 K N 2.816 123.224 120.400 0.014 0.000 2.123 440 K HA 0.485 4.805 4.320 -0.001 0.000 0.248 440 K C -2.674 173.885 176.600 -0.069 0.000 0.969 440 K CA -1.880 54.381 56.287 -0.043 0.000 0.882 440 K CB 0.799 33.277 32.500 -0.038 0.000 1.080 440 K HN 0.359 nan 8.250 nan 0.000 0.441 441 P HA -0.088 nan 4.420 nan 0.000 0.269 441 P C 0.899 178.027 177.300 -0.287 0.000 1.217 441 P CA 0.176 63.112 63.100 -0.273 0.000 0.783 441 P CB 0.282 31.559 31.700 -0.704 0.000 0.898 442 I N 1.025 121.510 120.570 -0.141 0.000 2.335 442 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 442 I C 1.952 178.064 176.117 -0.007 0.000 1.129 442 I CA 1.978 63.267 61.300 -0.019 0.000 1.402 442 I CB -2.285 35.750 38.000 0.059 0.000 1.069 442 I HN 0.580 nan 8.210 nan 0.000 0.424 443 Y N 1.270 121.612 120.300 0.071 0.000 2.510 443 Y HA 0.481 5.030 4.550 -0.001 0.000 0.273 443 Y C 1.102 177.034 175.900 0.054 0.000 1.119 443 Y CA -0.397 57.736 58.100 0.056 0.000 1.286 443 Y CB -1.617 36.870 38.460 0.046 0.000 1.061 443 Y HN 0.411 nan 8.280 nan 0.000 0.542 444 D N 1.349 121.648 120.400 -0.168 0.000 2.345 444 D HA 0.298 4.937 4.640 -0.001 0.000 0.247 444 D C -0.560 175.746 176.300 0.010 0.000 1.108 444 D CA -0.229 53.746 54.000 -0.042 0.000 0.894 444 D CB 0.600 41.316 40.800 -0.140 0.000 1.203 444 D HN 0.289 nan 8.370 nan 0.000 0.430 445 D N -0.415 120.011 120.400 0.043 0.000 2.539 445 D HA 0.381 5.020 4.640 -0.001 0.000 0.280 445 D C -0.089 176.229 176.300 0.031 0.000 1.208 445 D CA -0.330 53.695 54.000 0.042 0.000 1.088 445 D CB 0.690 41.521 40.800 0.052 0.000 1.149 445 D HN 0.446 nan 8.370 nan 0.000 0.596 451 G N 0.549 109.351 108.800 0.004 0.000 3.458 451 G HA2 0.535 4.494 3.960 -0.001 0.000 0.256 451 G HA3 0.535 4.494 3.960 -0.001 0.000 0.256 451 G C 0.620 175.519 174.900 -0.002 0.000 0.938 451 G CA 0.735 45.836 45.100 0.002 0.000 1.890 451 G HN 0.809 nan 8.290 nan 0.000 0.639 452 G N -0.509 108.288 108.800 -0.005 0.000 3.247 452 G HA2 0.516 4.476 3.960 -0.001 0.000 0.163 452 G HA3 0.516 4.476 3.960 -0.001 0.000 0.163 452 G C -0.969 173.921 174.900 -0.017 0.000 1.206 452 G CA -0.372 44.719 45.100 -0.014 0.000 0.918 452 G HN 0.354 nan 8.290 nan 0.000 0.625 453 V N 1.123 121.023 119.914 -0.023 0.000 2.409 453 V HA 0.344 4.463 4.120 -0.001 0.000 0.291 453 V C -0.716 175.365 176.094 -0.021 0.000 1.020 453 V CA -0.827 61.456 62.300 -0.029 0.000 0.848 453 V CB 1.090 32.883 31.823 -0.050 0.000 0.990 453 V HN 0.553 nan 8.190 nan 0.000 0.430 454 N N 2.663 121.351 118.700 -0.020 0.000 2.472 454 N HA 0.647 5.386 4.740 -0.001 0.000 0.277 454 N C 0.215 175.699 175.510 -0.045 0.000 1.081 454 N CA 0.164 53.203 53.050 -0.019 0.000 0.973 454 N CB 1.458 39.942 38.487 -0.006 0.000 1.105 454 N HN 0.926 nan 8.380 nan 0.000 0.470 455 G N 0.687 109.449 108.800 -0.063 0.000 2.658 455 G HA2 0.718 4.677 3.960 -0.001 0.000 0.292 455 G HA3 0.718 4.677 3.960 -0.001 0.000 0.292 455 G C -1.433 173.352 174.900 -0.192 0.000 1.320 455 G CA -0.670 44.356 45.100 -0.123 0.000 0.933 455 G HN 0.596 nan 8.290 nan 0.000 0.476 456 K N -1.414 118.822 120.400 -0.274 0.000 2.556 456 K HA 0.479 4.798 4.320 -0.001 0.000 0.274 456 K C -0.230 176.187 176.600 -0.304 0.000 0.966 456 K CA -0.887 55.143 56.287 -0.427 0.000 0.865 456 K CB 1.320 33.344 32.500 -0.793 0.000 1.444 456 K HN 0.536 nan 8.250 nan 0.000 0.433 457 N N 0.753 119.341 118.700 -0.188 0.000 2.727 457 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 457 N C 0.045 175.487 175.510 -0.112 0.000 1.048 457 N CA 0.256 53.258 53.050 -0.081 0.000 0.714 457 N CB -0.723 37.685 38.487 -0.130 0.000 0.959 457 N HN 0.405 nan 8.380 nan 0.000 0.544 458 L N -0.170 120.791 121.223 -0.438 0.000 2.551 458 L HA 0.105 4.445 4.340 -0.001 0.000 0.228 458 L C 2.033 178.564 176.870 -0.566 0.000 1.153 458 L CA 1.254 55.658 54.840 -0.728 0.000 0.851 458 L CB -1.105 40.031 42.059 -1.538 0.000 0.959 458 L HN 0.480 nan 8.230 nan 0.000 0.451 459 G N -0.199 108.453 108.800 -0.246 0.000 2.514 459 G HA2 0.263 4.223 3.960 -0.001 0.000 0.245 459 G HA3 0.263 4.223 3.960 -0.001 0.000 0.245 459 G C -2.311 172.548 174.900 -0.067 0.000 1.488 459 G CA -0.395 44.617 45.100 -0.146 0.000 1.063 459 G HN 0.106 nan 8.290 nan 0.000 0.557 460 P HA 0.310 nan 4.420 nan 0.000 0.281 460 P C -0.344 176.823 177.300 -0.222 0.000 1.249 460 P CA -0.377 62.354 63.100 -0.615 0.000 0.810 460 P CB 1.218 32.519 31.700 -0.664 0.000 1.008 461 I N 2.973 123.397 120.570 -0.244 0.000 2.581 461 I HA -0.033 4.136 4.170 -0.001 0.000 0.285 461 I C 1.556 177.599 176.117 -0.124 0.000 1.129 461 I CA 0.120 61.297 61.300 -0.206 0.000 1.397 461 I CB -0.174 37.521 38.000 -0.509 0.000 1.399 461 I HN 0.257 nan 8.210 nan 0.000 0.537 462 N N 4.640 123.327 118.700 -0.021 0.000 2.333 462 N HA -0.012 4.728 4.740 -0.001 0.000 0.178 462 N C 0.263 175.801 175.510 0.047 0.000 1.018 462 N CA 0.758 53.812 53.050 0.006 0.000 0.882 462 N CB 0.216 38.723 38.487 0.034 0.000 0.984 462 N HN 0.674 nan 8.380 nan 0.000 0.434 463 E N -0.771 119.498 120.200 0.115 0.000 2.380 463 E HA 0.165 4.514 4.350 -0.001 0.000 0.281 463 E C -1.499 175.265 176.600 0.273 0.000 0.999 463 E CA -0.858 55.665 56.400 0.205 0.000 0.800 463 E CB 1.389 31.262 29.700 0.289 0.000 1.228 463 E HN 0.094 nan 8.360 nan 0.000 0.436 464 W N 4.807 126.149 121.300 0.070 0.000 2.799 464 W HA 0.765 5.425 4.660 -0.001 0.000 0.349 464 W C -1.487 175.077 176.519 0.074 0.000 1.100 464 W CA -0.622 56.673 57.345 -0.083 0.000 1.174 464 W CB 0.737 30.204 29.460 0.012 0.000 1.427 464 W HN 0.593 nan 8.180 nan 0.000 0.547 465 W N 1.451 122.879 121.300 0.214 0.000 3.005 465 W HA 0.652 5.311 4.660 -0.001 0.000 0.343 465 W C -2.332 174.241 176.519 0.089 0.000 1.243 465 W CA -1.410 55.916 57.345 -0.033 0.000 1.186 465 W CB 0.428 29.880 29.460 -0.014 0.000 1.453 465 W HN 0.176 nan 8.180 nan 0.000 0.575 466 I N 1.211 121.953 120.570 0.286 0.000 2.493 466 I HA 0.633 4.802 4.170 -0.001 0.000 0.298 466 I C 0.286 176.571 176.117 0.279 0.000 0.998 466 I CA 0.010 61.439 61.300 0.216 0.000 1.137 466 I CB 2.134 40.128 38.000 -0.009 0.000 1.310 466 I HN 0.458 nan 8.210 nan 0.000 0.445 475 A N 1.809 124.736 122.820 0.179 0.000 2.322 475 A HA 0.959 5.279 4.320 -0.001 0.000 0.269 475 A C 0.003 177.712 177.584 0.209 0.000 1.094 475 A CA -0.404 51.753 52.037 0.200 0.000 0.807 475 A CB 0.369 19.521 19.000 0.252 0.000 1.047 475 A HN 0.899 nan 8.150 nan 0.000 0.487 476 L N 1.899 123.238 121.223 0.192 0.000 2.388 476 L HA 0.441 4.781 4.340 -0.001 0.000 0.264 476 L C -0.708 176.250 176.870 0.147 0.000 0.998 476 L CA -0.844 54.095 54.840 0.164 0.000 0.817 476 L CB 1.799 43.930 42.059 0.121 0.000 1.338 476 L HN 0.493 nan 8.230 nan 0.000 0.414 477 I N 1.471 122.091 120.570 0.083 0.000 2.428 477 I HA 0.439 4.609 4.170 -0.001 0.000 0.289 477 I C 0.675 176.573 176.117 -0.365 0.000 1.019 477 I CA 0.043 61.333 61.300 -0.017 0.000 1.351 477 I CB 1.075 39.080 38.000 0.009 0.000 1.412 477 I HN 0.632 nan 8.210 nan 0.000 0.513 478 G N 5.442 113.824 108.800 -0.696 0.000 2.481 478 G HA2 0.682 4.641 3.960 -0.001 0.000 0.315 478 G HA3 0.682 4.641 3.960 -0.001 0.000 0.315 478 G C -1.331 172.801 174.900 -1.281 0.000 1.231 478 G CA -0.254 43.960 45.100 -1.477 0.000 0.968 478 G HN 0.220 nan 8.290 nan 0.000 0.482 479 F N 0.232 119.659 119.950 -0.870 0.000 2.522 479 F HA 0.677 5.204 4.527 -0.001 0.000 0.324 479 F C 0.489 176.309 175.800 0.034 0.000 1.077 479 F CA -1.653 56.075 58.000 -0.455 0.000 0.944 479 F CB 2.364 41.041 39.000 -0.539 0.000 1.175 479 F HN 0.260 nan 8.300 nan 0.000 0.468 480 S N 0.612 116.568 115.700 0.428 0.000 2.473 480 S HA 0.704 5.173 4.470 -0.001 0.000 0.307 480 S C -0.029 174.765 174.600 0.323 0.000 1.094 480 S CA -0.743 57.735 58.200 0.462 0.000 1.070 480 S CB 1.910 65.406 63.200 0.493 0.000 1.019 480 S HN 0.704 nan 8.310 nan 0.000 0.480 481 T N -0.940 113.829 114.554 0.358 0.000 2.841 481 T HA 0.472 4.821 4.350 -0.001 0.000 0.276 481 T C 0.966 175.751 174.700 0.142 0.000 1.003 481 T CA -0.682 61.586 62.100 0.281 0.000 0.995 481 T CB 1.007 70.149 68.868 0.456 0.000 1.260 481 T HN 0.223 nan 8.240 nan 0.000 0.581 482 S N -0.520 115.181 115.700 0.002 0.000 2.515 482 S HA 0.148 4.617 4.470 -0.001 0.000 0.231 482 S C 0.763 175.214 174.600 -0.249 0.000 0.987 482 S CA 0.565 58.653 58.200 -0.186 0.000 0.936 482 S CB -0.628 62.356 63.200 -0.361 0.000 0.766 482 S HN 0.578 nan 8.310 nan 0.000 0.528 483 F N 0.699 120.721 119.950 0.120 0.000 2.514 483 F HA 0.541 5.068 4.527 -0.001 0.000 0.281 483 F C 0.978 176.829 175.800 0.084 0.000 1.060 483 F CA 0.191 58.255 58.000 0.107 0.000 1.397 483 F CB 0.020 39.102 39.000 0.138 0.000 1.129 483 F HN 0.098 nan 8.300 nan 0.000 0.620 484 A N -0.664 122.328 122.820 0.286 0.000 2.557 484 A HA 0.659 4.978 4.320 -0.001 0.000 0.292 484 A C -1.310 176.257 177.584 -0.029 0.000 1.139 484 A CA -0.683 51.379 52.037 0.041 0.000 0.665 484 A CB 0.969 19.908 19.000 -0.102 0.000 1.285 484 A HN 0.052 nan 8.150 nan 0.000 0.433 485 E N -0.685 119.385 120.200 -0.217 0.000 2.256 485 E HA 0.619 4.968 4.350 -0.001 0.000 0.267 485 E C -2.019 174.373 176.600 -0.347 0.000 0.892 485 E CA -0.315 56.067 56.400 -0.030 0.000 0.775 485 E CB 2.073 31.910 29.700 0.230 0.000 1.207 485 E HN 0.496 nan 8.360 nan 0.000 0.420 486 Y N 1.246 121.645 120.300 0.165 0.000 2.442 486 Y HA 0.374 4.923 4.550 -0.001 0.000 0.344 486 Y C -0.336 175.470 175.900 -0.156 0.000 0.976 486 Y CA -1.101 57.017 58.100 0.031 0.000 1.040 486 Y CB 1.260 39.722 38.460 0.004 0.000 1.228 486 Y HN 0.287 nan 8.280 nan 0.000 0.451 487 I N 4.817 125.407 120.570 0.032 0.000 2.321 487 I HA 0.270 4.440 4.170 -0.001 0.000 0.291 487 I C 0.164 176.190 176.117 -0.152 0.000 0.998 487 I CA -0.545 60.709 61.300 -0.076 0.000 1.227 487 I CB 0.633 38.656 38.000 0.038 0.000 1.368 487 I HN 0.585 nan 8.210 nan 0.000 0.466 491 P HA 0.143 nan 4.420 nan 0.000 0.272 491 P C 0.005 176.923 177.300 -0.636 0.000 1.240 491 P CA -0.289 61.875 63.100 -1.561 0.000 0.791 491 P CB 0.611 31.773 31.700 -0.896 0.000 0.978 492 S N 1.884 117.337 115.700 -0.411 0.000 2.566 492 S HA 0.046 4.515 4.470 -0.001 0.000 0.280 492 S C -1.278 173.278 174.600 -0.073 0.000 1.343 492 S CA -0.555 57.563 58.200 -0.137 0.000 1.036 492 S CB -0.588 62.609 63.200 -0.005 0.000 0.866 492 S HN 0.409 nan 8.310 nan 0.000 0.526 493 P HA -0.160 nan 4.420 nan 0.000 0.216 493 P C 1.418 178.722 177.300 0.007 0.000 1.150 493 P CA 0.981 64.069 63.100 -0.021 0.000 0.837 493 P CB 0.048 31.740 31.700 -0.014 0.000 0.786 494 E N -1.490 118.732 120.200 0.036 0.000 2.158 494 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 494 E C 1.692 178.363 176.600 0.119 0.000 0.982 494 E CA 1.100 57.542 56.400 0.070 0.000 0.823 494 E CB -1.181 28.569 29.700 0.084 0.000 0.766 494 E HN 0.323 nan 8.360 nan 0.000 0.468 495 Y N 1.652 121.944 120.300 -0.012 0.000 2.517 495 Y HA 0.322 4.871 4.550 -0.001 0.000 0.281 495 Y C 2.401 178.323 175.900 0.037 0.000 1.125 495 Y CA 0.243 58.355 58.100 0.020 0.000 1.283 495 Y CB -0.043 38.417 38.460 -0.001 0.000 1.042 495 Y HN 0.102 nan 8.280 nan 0.000 0.547 496 A N 1.247 124.044 122.820 -0.039 0.000 1.873 496 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 496 A C -0.018 177.539 177.584 -0.044 0.000 1.193 496 A CA 2.073 54.093 52.037 -0.029 0.000 0.629 496 A CB -1.886 17.103 19.000 -0.019 0.000 0.826 496 A HN 0.395 nan 8.150 nan 0.000 0.447 497 P HA -0.098 nan 4.420 nan 0.000 0.218 497 P C 1.333 178.564 177.300 -0.116 0.000 1.149 497 P CA 0.898 63.957 63.100 -0.067 0.000 0.817 497 P CB -0.081 31.593 31.700 -0.043 0.000 0.785 498 I N -2.354 118.084 120.570 -0.220 0.000 2.277 498 I HA -0.191 3.978 4.170 -0.001 0.000 0.243 498 I C 2.198 178.136 176.117 -0.299 0.000 1.094 498 I CA 1.001 62.131 61.300 -0.283 0.000 1.393 498 I CB -0.555 37.217 38.000 -0.380 0.000 1.078 498 I HN -0.141 nan 8.210 nan 0.000 0.417 499 F N 2.071 121.637 119.950 -0.641 0.000 2.120 499 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 499 F C 2.207 177.924 175.800 -0.139 0.000 1.095 499 F CA 1.610 59.428 58.000 -0.304 0.000 1.249 499 F CB -0.782 38.152 39.000 -0.109 0.000 0.995 499 F HN -0.015 nan 8.300 nan 0.000 0.480 500 G N 0.504 109.216 108.800 -0.145 0.000 2.882 500 G HA2 0.077 4.036 3.960 -0.001 0.000 0.206 500 G HA3 0.077 4.036 3.960 -0.001 0.000 0.206 500 G C 0.652 175.447 174.900 -0.176 0.000 1.155 500 G CA 0.019 45.004 45.100 -0.192 0.000 0.800 500 G HN 0.277 nan 8.290 nan 0.000 0.524 504 E N 1.611 121.814 120.200 0.004 0.000 2.031 504 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 504 E C 1.401 177.959 176.600 -0.071 0.000 0.994 504 E CA 2.164 58.611 56.400 0.078 0.000 0.800 504 E CB 0.226 30.011 29.700 0.142 0.000 0.752 504 E HN 0.528 nan 8.360 nan 0.000 0.447 505 K N 0.535 120.692 120.400 -0.405 0.000 2.057 505 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 505 K C 2.171 178.750 176.600 -0.036 0.000 1.049 505 K CA 1.901 57.864 56.287 -0.539 0.000 0.931 505 K CB -0.724 31.095 32.500 -1.135 0.000 0.714 505 K HN 0.207 nan 8.250 nan 0.000 0.440 506 I N -0.878 119.722 120.570 0.051 0.000 2.252 506 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 506 I C 2.587 178.864 176.117 0.267 0.000 1.102 506 I CA 1.006 62.492 61.300 0.311 0.000 1.385 506 I CB -1.147 37.071 38.000 0.363 0.000 1.064 506 I HN 0.122 nan 8.210 nan 0.000 0.414 507 Y N 1.419 121.808 120.300 0.149 0.000 2.200 507 Y HA -0.136 4.413 4.550 -0.001 0.000 0.290 507 Y C 2.441 178.298 175.900 -0.072 0.000 1.137 507 Y CA 1.579 59.751 58.100 0.120 0.000 1.163 507 Y CB 0.011 38.542 38.460 0.119 0.000 0.988 507 Y HN 0.024 nan 8.280 nan 0.000 0.518 508 I N -0.565 119.966 120.570 -0.065 0.000 2.163 508 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 508 I C 2.451 178.478 176.117 -0.151 0.000 1.085 508 I CA 1.636 62.811 61.300 -0.209 0.000 1.347 508 I CB -1.541 36.372 38.000 -0.144 0.000 1.044 508 I HN 0.195 nan 8.210 nan 0.000 0.408 509 S N 0.810 116.490 115.700 -0.034 0.000 2.372 509 S HA -0.207 4.263 4.470 -0.001 0.000 0.227 509 S C 1.944 176.434 174.600 -0.183 0.000 1.044 509 S CA 1.418 59.581 58.200 -0.062 0.000 1.050 509 S CB -0.129 63.074 63.200 0.005 0.000 0.901 509 S HN 0.365 nan 8.310 nan 0.000 0.447 510 K N 0.878 121.122 120.400 -0.259 0.000 2.097 510 K HA 0.092 4.411 4.320 -0.001 0.000 0.205 510 K C 2.005 178.426 176.600 -0.298 0.000 1.050 510 K CA 0.773 56.850 56.287 -0.351 0.000 0.938 510 K CB -0.621 31.579 32.500 -0.501 0.000 0.718 510 K HN 0.415 nan 8.250 nan 0.000 0.442 511 I N 0.751 121.112 120.570 -0.350 0.000 2.127 511 I HA -0.290 3.879 4.170 -0.001 0.000 0.241 511 I C 2.318 178.353 176.117 -0.135 0.000 1.075 511 I CA 1.061 62.206 61.300 -0.259 0.000 1.334 511 I CB -0.459 37.354 38.000 -0.312 0.000 1.040 511 I HN -0.159 nan 8.210 nan 0.000 0.405 512 V N 0.547 120.378 119.914 -0.139 0.000 2.282 512 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 512 V C 2.466 178.524 176.094 -0.060 0.000 1.057 512 V CA 1.844 64.106 62.300 -0.065 0.000 1.032 512 V CB -0.588 31.196 31.823 -0.065 0.000 0.645 512 V HN 0.251 nan 8.190 nan 0.000 0.447 513 V N 0.433 120.243 119.914 -0.173 0.000 2.252 513 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 513 V C 2.606 178.563 176.094 -0.228 0.000 1.056 513 V CA 2.510 64.630 62.300 -0.300 0.000 1.022 513 V CB -0.749 30.784 31.823 -0.484 0.000 0.641 513 V HN 0.769 nan 8.190 nan 0.000 0.445 514 E N 0.372 120.484 120.200 -0.146 0.000 2.077 514 E HA -0.284 4.065 4.350 -0.001 0.000 0.193 514 E C 1.965 178.547 176.600 -0.029 0.000 0.989 514 E CA 1.966 58.317 56.400 -0.082 0.000 0.800 514 E CB -0.644 29.036 29.700 -0.033 0.000 0.746 514 E HN 0.516 nan 8.360 nan 0.000 0.452 515 F N 0.646 120.523 119.950 -0.122 0.000 2.171 515 F HA -0.020 4.506 4.527 -0.001 0.000 0.300 515 F C 1.848 177.593 175.800 -0.092 0.000 1.090 515 F CA 1.412 59.356 58.000 -0.094 0.000 1.293 515 F CB -0.117 38.829 39.000 -0.090 0.000 1.013 515 F HN 0.061 nan 8.300 nan 0.000 0.486 516 L N -0.257 120.930 121.223 -0.061 0.000 2.056 516 L HA -0.233 4.106 4.340 -0.001 0.000 0.207 516 L C 2.487 179.246 176.870 -0.185 0.000 1.078 516 L CA 1.370 56.129 54.840 -0.135 0.000 0.749 516 L CB -0.838 41.180 42.059 -0.068 0.000 0.901 516 L HN 0.175 nan 8.230 nan 0.000 0.433 517 Q N -0.454 119.243 119.800 -0.171 0.000 2.135 517 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 517 Q C 2.273 178.176 176.000 -0.161 0.000 0.981 517 Q CA 2.022 57.737 55.803 -0.147 0.000 0.856 517 Q CB -0.005 28.649 28.738 -0.140 0.000 0.902 517 Q HN 0.527 nan 8.270 nan 0.000 0.425 518 S N 0.196 115.766 115.700 -0.216 0.000 2.456 518 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 518 S C 0.711 175.136 174.600 -0.291 0.000 1.035 518 S CA 0.195 58.262 58.200 -0.222 0.000 0.940 518 S CB 0.329 63.406 63.200 -0.205 0.000 0.799 518 S HN 0.308 nan 8.310 nan 0.000 0.508 519 N N 1.569 119.991 118.700 -0.464 0.000 2.646 519 N HA 0.155 4.895 4.740 -0.001 0.000 0.303 519 N C 0.250 175.514 175.510 -0.411 0.000 1.921 519 N CA 0.246 52.989 53.050 -0.512 0.000 0.872 519 N CB 1.131 39.081 38.487 -0.896 0.000 1.327 519 N HN 0.352 nan 8.380 nan 0.000 0.492 520 S N -0.791 114.764 115.700 -0.242 0.000 2.469 520 S HA -0.080 4.389 4.470 -0.001 0.000 0.238 520 S C 0.752 175.295 174.600 -0.096 0.000 0.998 520 S CA 0.966 59.078 58.200 -0.147 0.000 0.957 520 S CB 0.031 63.168 63.200 -0.103 0.000 0.764 520 S HN 0.074 nan 8.310 nan 0.000 0.514 521 D N 1.474 121.815 120.400 -0.099 0.000 2.342 521 D HA 0.329 4.968 4.640 -0.001 0.000 0.221 521 D C 0.093 176.375 176.300 -0.030 0.000 1.101 521 D CA 0.031 53.998 54.000 -0.056 0.000 0.837 521 D CB 0.367 41.135 40.800 -0.052 0.000 0.938 521 D HN 0.282 nan 8.370 nan 0.000 0.508 522 S N -0.226 115.458 115.700 -0.027 0.000 2.645 522 S HA 0.391 4.860 4.470 -0.001 0.000 0.266 522 S C 0.772 175.440 174.600 0.113 0.000 1.258 522 S CA -0.664 57.571 58.200 0.059 0.000 0.990 522 S CB 1.067 64.345 63.200 0.129 0.000 0.967 522 S HN 0.337 nan 8.310 nan 0.000 0.556 523 T N -0.844 113.787 114.554 0.129 0.000 2.824 523 T HA 0.263 4.613 4.350 -0.001 0.000 0.277 523 T C 0.850 175.641 174.700 0.151 0.000 0.975 523 T CA -0.447 61.728 62.100 0.125 0.000 0.966 523 T CB 0.121 69.050 68.868 0.100 0.000 1.054 523 T HN 0.579 nan 8.240 nan 0.000 0.533 524 Y N 1.182 121.499 120.300 0.028 0.000 2.181 524 Y HA -0.115 4.434 4.550 -0.001 0.000 0.288 524 Y C 2.618 178.508 175.900 -0.018 0.000 1.146 524 Y CA 2.178 60.280 58.100 0.003 0.000 1.164 524 Y CB -0.356 38.101 38.460 -0.005 0.000 0.982 524 Y HN 0.901 nan 8.280 nan 0.000 0.515 525 E N -0.812 119.371 120.200 -0.027 0.000 2.150 525 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 525 E C 1.425 177.937 176.600 -0.146 0.000 0.985 525 E CA 1.423 57.749 56.400 -0.125 0.000 0.814 525 E CB -0.431 29.284 29.700 0.024 0.000 0.752 525 E HN 0.409 nan 8.360 nan 0.000 0.466 526 D N 0.977 121.339 120.400 -0.063 0.000 2.123 526 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 526 D C 1.968 178.107 176.300 -0.269 0.000 0.992 526 D CA 0.904 54.887 54.000 -0.029 0.000 0.833 526 D CB -0.217 40.687 40.800 0.174 0.000 0.954 526 D HN 0.217 nan 8.370 nan 0.000 0.455 527 L N 0.620 121.597 121.223 -0.410 0.000 2.027 527 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 527 L C 1.978 178.491 176.870 -0.595 0.000 1.074 527 L CA 1.320 55.684 54.840 -0.793 0.000 0.745 527 L CB -0.500 41.280 42.059 -0.465 0.000 0.898 527 L HN -0.040 nan 8.230 nan 0.000 0.433 528 I N 0.426 120.687 120.570 -0.514 0.000 2.163 528 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 528 I C 2.482 178.452 176.117 -0.246 0.000 1.085 528 I CA 1.737 62.804 61.300 -0.389 0.000 1.347 528 I CB -1.755 35.986 38.000 -0.433 0.000 1.044 528 I HN 0.576 nan 8.210 nan 0.000 0.408 529 N N 1.305 119.872 118.700 -0.222 0.000 2.166 529 N HA -0.248 4.492 4.740 -0.001 0.000 0.186 529 N C 1.877 177.311 175.510 -0.127 0.000 1.019 529 N CA 1.374 54.346 53.050 -0.130 0.000 0.856 529 N CB 0.121 38.557 38.487 -0.085 0.000 0.993 529 N HN 0.206 nan 8.380 nan 0.000 0.426 530 K N 1.302 121.559 120.400 -0.239 0.000 2.057 530 K HA 0.006 4.326 4.320 -0.001 0.000 0.207 530 K C 2.040 178.559 176.600 -0.135 0.000 1.049 530 K CA 0.981 57.138 56.287 -0.216 0.000 0.931 530 K CB -0.324 31.877 32.500 -0.499 0.000 0.714 530 K HN 0.235 nan 8.250 nan 0.000 0.440 531 I N 0.544 121.008 120.570 -0.176 0.000 2.252 531 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 531 I C 2.006 178.182 176.117 0.099 0.000 1.102 531 I CA 1.401 62.663 61.300 -0.063 0.000 1.385 531 I CB -0.191 37.734 38.000 -0.124 0.000 1.064 531 I HN 0.282 nan 8.210 nan 0.000 0.414 532 E N -0.033 120.190 120.200 0.040 0.000 2.204 532 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 532 E C 1.953 178.599 176.600 0.078 0.000 0.989 532 E CA 1.746 58.191 56.400 0.074 0.000 0.824 532 E CB 0.024 29.736 29.700 0.020 0.000 0.756 532 E HN 0.584 nan 8.360 nan 0.000 0.477 533 T N -2.236 112.355 114.554 0.061 0.000 3.037 533 T HA 0.039 4.388 4.350 -0.001 0.000 0.251 533 T C 1.035 175.793 174.700 0.096 0.000 1.079 533 T CA -0.157 61.979 62.100 0.060 0.000 1.067 533 T CB 0.087 68.978 68.868 0.037 0.000 0.948 533 T HN -0.190 nan 8.240 nan 0.000 0.496 534 T N 3.331 117.972 114.554 0.146 0.000 2.829 534 T HA 0.330 4.680 4.350 -0.001 0.000 0.293 534 T C -0.014 174.820 174.700 0.223 0.000 0.970 534 T CA -0.262 61.956 62.100 0.196 0.000 1.168 534 T CB 0.762 69.773 68.868 0.238 0.000 0.911 534 T HN 0.112 nan 8.240 nan 0.000 0.535 535 V N 8.466 128.482 119.914 0.171 0.000 2.389 535 V HA 0.239 4.358 4.120 -0.001 0.000 0.264 535 V C -1.670 174.533 176.094 0.183 0.000 1.049 535 V CA -1.751 60.627 62.300 0.131 0.000 0.932 535 V CB 0.423 32.299 31.823 0.088 0.000 1.011 535 V HN 0.730 nan 8.190 nan 0.000 0.475 536 P HA 0.315 nan 4.420 nan 0.000 0.278 536 P C -2.709 174.636 177.300 0.074 0.000 1.238 536 P CA -2.033 61.148 63.100 0.136 0.000 0.794 536 P CB 0.078 31.727 31.700 -0.084 0.000 0.955 537 P HA -0.002 nan 4.420 nan 0.000 0.261 537 P C 1.392 178.731 177.300 0.065 0.000 1.173 537 P CA 0.839 64.016 63.100 0.128 0.000 0.760 537 P CB -0.205 31.627 31.700 0.221 0.000 0.783 538 S N 3.478 119.222 115.700 0.074 0.000 2.365 538 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 538 S C 1.999 176.623 174.600 0.040 0.000 1.039 538 S CA 1.837 60.060 58.200 0.038 0.000 1.033 538 S CB -1.395 61.830 63.200 0.042 0.000 0.887 538 S HN 0.588 nan 8.310 nan 0.000 0.447 539 G N 0.101 108.973 108.800 0.121 0.000 2.916 539 G HA2 0.287 4.247 3.960 -0.001 0.000 0.205 539 G HA3 0.287 4.247 3.960 -0.001 0.000 0.205 539 G C 1.069 176.018 174.900 0.082 0.000 1.163 539 G CA 0.144 45.343 45.100 0.166 0.000 0.821 539 G HN 0.520 nan 8.290 nan 0.000 0.515 540 L N -0.741 120.430 121.223 -0.087 0.000 2.416 540 L HA 0.151 4.490 4.340 -0.001 0.000 0.216 540 L C 2.072 178.806 176.870 -0.226 0.000 1.098 540 L CA 0.591 55.242 54.840 -0.314 0.000 0.840 540 L CB -0.544 41.293 42.059 -0.370 0.000 0.981 540 L HN 0.493 nan 8.230 nan 0.000 0.462 541 N N 0.714 119.328 118.700 -0.143 0.000 2.747 541 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 541 N C 0.070 175.495 175.510 -0.142 0.000 1.107 541 N CA 1.143 54.121 53.050 -0.120 0.000 0.707 541 N CB -2.544 35.885 38.487 -0.096 0.000 1.054 541 N HN 0.254 nan 8.380 nan 0.000 0.555 542 L N -0.898 120.212 121.223 -0.188 0.000 2.375 542 L HA 0.471 4.810 4.340 -0.001 0.000 0.268 542 L C 0.723 177.425 176.870 -0.280 0.000 1.058 542 L CA -0.869 53.841 54.840 -0.217 0.000 0.803 542 L CB 1.439 43.349 42.059 -0.249 0.000 1.212 542 L HN 0.476 nan 8.230 nan 0.000 0.451 543 N N 0.463 118.976 118.700 -0.312 0.000 2.495 543 N HA 0.280 5.019 4.740 -0.001 0.000 0.280 543 N C -0.634 174.490 175.510 -0.643 0.000 1.168 543 N CA -0.876 51.970 53.050 -0.340 0.000 0.978 543 N CB 0.724 39.092 38.487 -0.199 0.000 1.191 543 N HN 0.350 nan 8.380 nan 0.000 0.497 544 R N 1.116 121.338 120.500 -0.463 0.000 2.638 544 R HA 0.036 4.375 4.340 -0.001 0.000 0.268 544 R C -0.590 175.441 176.300 -0.449 0.000 1.006 544 R CA 0.510 56.325 56.100 -0.474 0.000 1.088 544 R CB -0.358 29.823 30.300 -0.198 0.000 0.950 544 R HN 0.440 nan 8.270 nan 0.000 0.419 545 F N -0.116 119.846 119.950 0.021 0.000 2.370 545 F HA 0.346 4.872 4.527 -0.001 0.000 0.324 545 F C 1.320 177.128 175.800 0.015 0.000 1.116 545 F CA -0.157 57.862 58.000 0.031 0.000 1.123 545 F CB 0.777 39.810 39.000 0.056 0.000 1.238 545 F HN 0.281 nan 8.300 nan 0.000 0.536 546 T N -0.680 114.006 114.554 0.220 0.000 2.858 546 T HA 0.173 4.523 4.350 -0.001 0.000 0.285 546 T C 0.893 175.648 174.700 0.091 0.000 1.052 546 T CA -0.682 61.485 62.100 0.112 0.000 1.009 546 T CB 1.853 70.767 68.868 0.077 0.000 1.241 546 T HN 0.712 nan 8.240 nan 0.000 0.542 547 E N 0.334 120.564 120.200 0.050 0.000 2.085 547 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 547 E C 1.037 177.678 176.600 0.068 0.000 0.994 547 E CA 1.643 58.066 56.400 0.040 0.000 0.801 547 E CB 0.003 29.733 29.700 0.050 0.000 0.743 547 E HN 0.493 nan 8.360 nan 0.000 0.453 548 D N 0.055 120.494 120.400 0.066 0.000 2.178 548 D HA -0.118 4.521 4.640 -0.001 0.000 0.201 548 D C 2.076 178.413 176.300 0.062 0.000 0.980 548 D CA 1.003 55.035 54.000 0.052 0.000 0.842 548 D CB -0.219 40.603 40.800 0.037 0.000 0.948 548 D HN 0.113 nan 8.370 nan 0.000 0.472 549 S N 0.727 116.499 115.700 0.120 0.000 2.387 549 S HA -0.182 4.288 4.470 -0.001 0.000 0.230 549 S C 1.869 176.591 174.600 0.202 0.000 1.035 549 S CA 0.737 59.059 58.200 0.204 0.000 1.014 549 S CB -0.182 63.200 63.200 0.303 0.000 0.836 549 S HN 0.212 nan 8.310 nan 0.000 0.466 550 L N 1.254 122.550 121.223 0.121 0.000 2.102 550 L HA 0.243 4.582 4.340 -0.001 0.000 0.202 550 L C 1.911 178.849 176.870 0.115 0.000 1.076 550 L CA 1.339 56.246 54.840 0.112 0.000 0.761 550 L CB -0.565 41.523 42.059 0.048 0.000 0.921 550 L HN 0.224 nan 8.230 nan 0.000 0.444 551 L N -0.501 120.775 121.223 0.088 0.000 2.131 551 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 551 L C 2.679 179.557 176.870 0.012 0.000 1.092 551 L CA 1.240 56.123 54.840 0.072 0.000 0.759 551 L CB -0.451 41.651 42.059 0.073 0.000 0.903 551 L HN 0.258 nan 8.230 nan 0.000 0.435 552 R N -1.252 119.205 120.500 -0.071 0.000 2.148 552 R HA -0.051 4.288 4.340 -0.001 0.000 0.223 552 R C 1.199 177.324 176.300 -0.290 0.000 1.088 552 R CA 0.711 56.677 56.100 -0.223 0.000 0.985 552 R CB -0.057 30.021 30.300 -0.370 0.000 0.880 552 R HN 0.419 nan 8.270 nan 0.000 0.451 553 H N -0.944 118.174 119.070 0.079 0.000 2.487 553 H HA 0.321 4.876 4.556 -0.001 0.000 0.290 553 H C 1.184 176.611 175.328 0.166 0.000 1.081 553 H CA 0.234 56.351 56.048 0.116 0.000 1.116 553 H CB 0.659 30.482 29.762 0.102 0.000 1.560 553 H HN 0.205 nan 8.280 nan 0.000 0.548 554 A N 0.743 123.673 122.820 0.184 0.000 1.877 554 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 554 A C 2.308 179.987 177.584 0.158 0.000 1.186 554 A CA 1.356 53.487 52.037 0.156 0.000 0.620 554 A CB -0.287 18.777 19.000 0.106 0.000 0.822 554 A HN 0.344 nan 8.150 nan 0.000 0.443 555 Q N -1.953 117.940 119.800 0.155 0.000 2.124 555 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 555 Q C 1.856 177.957 176.000 0.168 0.000 0.977 555 Q CA 1.644 57.531 55.803 0.141 0.000 0.850 555 Q CB -0.189 28.622 28.738 0.122 0.000 0.901 555 Q HN 0.742 nan 8.270 nan 0.000 0.429 556 F N -0.038 119.965 119.950 0.088 0.000 2.146 556 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 556 F C 1.928 177.763 175.800 0.060 0.000 1.096 556 F CA 1.022 59.068 58.000 0.077 0.000 1.275 556 F CB -0.254 38.805 39.000 0.098 0.000 1.008 556 F HN -0.172 nan 8.300 nan 0.000 0.480 557 V N 0.556 120.553 119.914 0.138 0.000 2.255 557 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 557 V C 2.676 178.747 176.094 -0.038 0.000 1.051 557 V CA 1.919 64.231 62.300 0.019 0.000 1.018 557 V CB -1.025 30.865 31.823 0.112 0.000 0.641 557 V HN 0.470 nan 8.190 nan 0.000 0.445 558 V N 0.085 120.026 119.914 0.045 0.000 2.515 558 V HA -0.157 3.962 4.120 -0.001 0.000 0.250 558 V C 2.526 178.626 176.094 0.010 0.000 1.058 558 V CA 2.539 64.908 62.300 0.115 0.000 1.064 558 V CB -0.903 31.049 31.823 0.215 0.000 0.675 558 V HN 0.617 nan 8.190 nan 0.000 0.461 559 E N -0.093 120.057 120.200 -0.084 0.000 2.058 559 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 559 E C 2.092 178.553 176.600 -0.232 0.000 0.997 559 E CA 1.758 58.056 56.400 -0.169 0.000 0.801 559 E CB -0.875 28.725 29.700 -0.166 0.000 0.746 559 E HN 0.755 nan 8.360 nan 0.000 0.450 560 Q N -0.163 119.435 119.800 -0.336 0.000 2.124 560 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 560 Q C 2.530 178.450 176.000 -0.132 0.000 0.977 560 Q CA 1.564 57.184 55.803 -0.305 0.000 0.850 560 Q CB -0.371 28.105 28.738 -0.437 0.000 0.901 560 Q HN 0.523 nan 8.270 nan 0.000 0.429 561 V N 0.816 120.682 119.914 -0.080 0.000 2.379 561 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 561 V C 2.288 178.407 176.094 0.041 0.000 1.044 561 V CA 1.802 64.110 62.300 0.013 0.000 1.036 561 V CB -0.464 31.419 31.823 0.100 0.000 0.664 561 V HN 0.364 nan 8.190 nan 0.000 0.453 562 E N 0.542 120.660 120.200 -0.138 0.000 2.031 562 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 562 E C 2.419 178.889 176.600 -0.215 0.000 0.994 562 E CA 1.655 57.789 56.400 -0.444 0.000 0.800 562 E CB -0.290 28.953 29.700 -0.763 0.000 0.752 562 E HN 0.554 nan 8.360 nan 0.000 0.447 563 S N -0.739 114.866 115.700 -0.159 0.000 2.400 563 S HA -0.259 4.210 4.470 -0.001 0.000 0.232 563 S C 1.986 176.558 174.600 -0.048 0.000 1.025 563 S CA 1.383 59.518 58.200 -0.107 0.000 0.993 563 S CB -0.582 62.553 63.200 -0.108 0.000 0.808 563 S HN 0.575 nan 8.310 nan 0.000 0.478 564 Y N 1.731 121.955 120.300 -0.126 0.000 2.224 564 Y HA -0.082 4.467 4.550 -0.001 0.000 0.289 564 Y C 1.885 177.739 175.900 -0.077 0.000 1.146 564 Y CA 2.038 60.080 58.100 -0.096 0.000 1.182 564 Y CB -0.433 37.973 38.460 -0.090 0.000 0.983 564 Y HN 0.273 nan 8.280 nan 0.000 0.524 565 D N 0.167 120.627 120.400 0.100 0.000 2.178 565 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 565 D C 2.345 178.600 176.300 -0.075 0.000 0.974 565 D CA 1.447 55.465 54.000 0.029 0.000 0.841 565 D CB -0.255 40.593 40.800 0.081 0.000 0.953 565 D HN 0.666 nan 8.370 nan 0.000 0.478 566 E N 0.750 120.892 120.200 -0.096 0.000 2.110 566 E HA 0.041 4.390 4.350 -0.001 0.000 0.193 566 E C 1.405 177.933 176.600 -0.120 0.000 0.988 566 E CA 1.117 57.456 56.400 -0.102 0.000 0.804 566 E CB -0.661 28.977 29.700 -0.102 0.000 0.745 566 E HN 0.304 nan 8.360 nan 0.000 0.458 567 A N 0.713 123.430 122.820 -0.170 0.000 2.797 567 A HA 0.545 4.864 4.320 -0.001 0.000 0.296 567 A C 1.135 178.595 177.584 -0.208 0.000 1.580 567 A CA 0.458 52.381 52.037 -0.190 0.000 1.277 567 A CB -1.371 17.491 19.000 -0.231 0.000 1.101 567 A HN 1.655 nan 8.150 nan 0.000 0.562 568 G N 2.452 111.167 108.800 -0.141 0.000 2.981 568 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.686 568 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.686 568 G C -0.839 173.994 174.900 -0.112 0.000 1.068 568 G CA -0.041 44.987 45.100 -0.120 0.000 0.806 568 G HN 0.771 nan 8.290 nan 0.000 0.568 574 P HA 0.436 nan 4.420 nan 0.000 0.268 574 P C 0.757 178.097 177.300 0.066 0.000 1.208 574 P CA 0.087 63.228 63.100 0.069 0.000 0.777 574 P CB 0.590 32.331 31.700 0.069 0.000 0.875 575 I N -3.620 117.013 120.570 0.106 0.000 4.403 575 I HA 0.209 4.378 4.170 -0.001 0.000 0.331 575 I C 1.324 177.495 176.117 0.090 0.000 1.327 575 I CA 0.003 61.337 61.300 0.056 0.000 1.175 575 I CB -0.105 37.892 38.000 -0.004 0.000 1.165 575 I HN 0.097 nan 8.210 nan 0.000 0.413 576 F N 2.467 122.419 119.950 0.003 0.000 2.094 576 F HA 0.220 4.746 4.527 -0.001 0.000 0.291 576 F C 1.223 177.022 175.800 -0.002 0.000 1.109 576 F CA 1.086 59.086 58.000 -0.001 0.000 1.221 576 F CB 0.244 39.247 39.000 0.005 0.000 1.014 576 F HN -0.097 nan 8.300 nan 0.000 0.473 577 L N 2.516 123.743 121.223 0.007 0.000 2.376 577 L HA 0.214 4.553 4.340 -0.001 0.000 0.250 577 L C -0.240 176.572 176.870 -0.096 0.000 1.335 577 L CA 0.568 55.351 54.840 -0.096 0.000 1.214 577 L CB -1.631 40.450 42.059 0.037 0.000 1.395 577 L HN 0.105 nan 8.230 nan 0.000 0.424 578 T N 1.415 115.874 114.554 -0.158 0.000 2.909 578 T HA 0.390 4.739 4.350 -0.001 0.000 0.299 578 T C -1.745 172.893 174.700 -0.104 0.000 1.073 578 T CA -0.919 61.120 62.100 -0.101 0.000 0.999 578 T CB 2.475 71.295 68.868 -0.080 0.000 1.098 578 T HN 0.067 nan 8.240 nan 0.000 0.477 579 P HA -0.017 nan 4.420 nan 0.000 0.215 579 P C 0.993 178.277 177.300 -0.026 0.000 1.153 579 P CA 0.447 63.520 63.100 -0.045 0.000 0.853 579 P CB 0.050 31.733 31.700 -0.028 0.000 0.788 583 D N 0.985 121.364 120.400 -0.036 0.000 2.117 583 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 583 D C 1.700 177.984 176.300 -0.027 0.000 0.982 583 D CA 1.449 55.442 54.000 -0.012 0.000 0.828 583 D CB 0.140 40.976 40.800 0.059 0.000 0.967 583 D HN 0.204 nan 8.370 nan 0.000 0.464 584 L N 0.672 121.927 121.223 0.053 0.000 1.989 584 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 584 L C 2.147 179.007 176.870 -0.017 0.000 1.071 584 L CA 1.579 56.475 54.840 0.094 0.000 0.749 584 L CB -0.701 41.444 42.059 0.142 0.000 0.890 584 L HN 0.102 nan 8.230 nan 0.000 0.431 585 I N -0.398 120.155 120.570 -0.028 0.000 2.163 585 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 585 I C 2.605 178.688 176.117 -0.056 0.000 1.085 585 I CA 1.835 63.117 61.300 -0.030 0.000 1.347 585 I CB -0.494 37.482 38.000 -0.040 0.000 1.044 585 I HN 0.385 nan 8.210 nan 0.000 0.408 586 K N 1.256 121.608 120.400 -0.081 0.000 1.991 586 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 586 K C 2.123 178.639 176.600 -0.139 0.000 1.049 586 K CA 1.772 58.002 56.287 -0.094 0.000 0.932 586 K CB -0.144 32.302 32.500 -0.091 0.000 0.717 586 K HN 0.085 nan 8.250 nan 0.000 0.441 587 L N 0.562 121.639 121.223 -0.244 0.000 2.156 587 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 587 L C 2.235 178.940 176.870 -0.274 0.000 1.095 587 L CA 1.554 56.176 54.840 -0.364 0.000 0.770 587 L CB -0.340 41.238 42.059 -0.802 0.000 0.914 587 L HN 0.328 nan 8.230 nan 0.000 0.439 588 A N -0.968 121.737 122.820 -0.191 0.000 2.218 588 A HA 0.361 4.680 4.320 -0.001 0.000 0.209 588 A C 1.648 179.208 177.584 -0.040 0.000 1.168 588 A CA 0.576 52.568 52.037 -0.074 0.000 0.804 588 A CB -0.692 18.310 19.000 0.003 0.000 0.834 588 A HN 0.441 nan 8.150 nan 0.000 0.482 589 G N -0.403 108.366 108.800 -0.052 0.000 2.295 589 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.287 589 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.287 589 G C 0.024 174.922 174.900 -0.003 0.000 1.055 589 G CA 0.247 45.330 45.100 -0.028 0.000 0.922 589 G HN 0.765 nan 8.290 nan 0.000 0.503 590 V N 1.270 121.189 119.914 0.007 0.000 2.530 590 V HA 0.627 4.746 4.120 -0.001 0.000 0.282 590 V C 1.184 177.295 176.094 0.029 0.000 1.048 590 V CA 0.363 62.681 62.300 0.030 0.000 0.997 590 V CB 1.137 32.992 31.823 0.055 0.000 0.987 590 V HN 0.804 nan 8.190 nan 0.000 0.477 591 T N 2.133 116.705 114.554 0.031 0.000 2.937 591 T HA 0.481 4.831 4.350 -0.001 0.000 0.283 591 T C 0.795 175.518 174.700 0.040 0.000 1.012 591 T CA -0.636 61.481 62.100 0.028 0.000 0.997 591 T CB 1.416 70.296 68.868 0.019 0.000 1.136 591 T HN 0.262 nan 8.240 nan 0.000 0.551 592 L N 1.158 122.403 121.223 0.035 0.000 2.093 592 L HA 0.240 4.579 4.340 -0.001 0.000 0.208 592 L C 2.562 179.450 176.870 0.029 0.000 1.085 592 L CA 2.243 57.106 54.840 0.038 0.000 0.755 592 L CB -1.123 40.955 42.059 0.032 0.000 0.904 592 L HN 0.987 nan 8.230 nan 0.000 0.435 593 G N -1.690 107.124 108.800 0.024 0.000 2.408 593 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 593 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 593 G C 1.473 176.386 174.900 0.023 0.000 1.150 593 G CA 0.593 45.705 45.100 0.020 0.000 0.776 593 G HN 0.461 nan 8.290 nan 0.000 0.542 594 Q N -0.227 119.590 119.800 0.028 0.000 2.046 594 Q HA 0.007 4.346 4.340 -0.001 0.000 0.200 594 Q C 2.705 178.726 176.000 0.035 0.000 0.975 594 Q CA 0.740 56.562 55.803 0.033 0.000 0.836 594 Q CB -0.117 28.644 28.738 0.038 0.000 0.896 594 Q HN 0.343 nan 8.270 nan 0.000 0.428 595 R N 0.282 120.804 120.500 0.038 0.000 2.293 595 R HA -0.073 4.266 4.340 -0.001 0.000 0.219 595 R C 1.574 177.880 176.300 0.010 0.000 1.091 595 R CA 0.651 56.769 56.100 0.031 0.000 1.004 595 R CB -0.005 30.325 30.300 0.050 0.000 0.865 595 R HN 0.100 nan 8.270 nan 0.000 0.469 596 R N 0.192 120.700 120.500 0.013 0.000 2.310 596 R HA 0.149 4.488 4.340 -0.001 0.000 0.202 596 R C 0.603 176.907 176.300 0.007 0.000 0.933 596 R CA -0.050 56.053 56.100 0.006 0.000 1.054 596 R CB 0.325 30.630 30.300 0.009 0.000 0.985 596 R HN 0.104 nan 8.270 nan 0.000 0.489 597 A N 0.000 122.828 122.820 0.013 0.000 2.254 597 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 597 A CA 0.000 52.048 52.037 0.019 0.000 0.836 597 A CB 0.000 19.020 19.000 0.033 0.000 0.831 597 A HN 0.000 nan 8.150 nan 0.000 0.486