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 1lb6_1_A DATA FIRST_RESID 347 DATA SEQUENCE QQCNGIYIWK IGNFGMHLKC QEEEKPVVIH SPGFYTGKPG YKLCMRLHLQ DATA SEQUENCE LPTAQRCANY ISLFVHTMQG EYDSHLPWPF QGTIRLTILD QSEAPVRQNH DATA SEQUENCE EEIMDAKPEL LAFQRPTIPR NPKGFGYVTF MHLEALRQRT FIKDDTLLVR DATA SEQUENCE CEVST 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 347 Q HA 0.000 nan 4.340 nan 0.000 0.214 347 Q C 0.000 176.009 176.000 0.015 0.000 1.003 347 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 347 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 348 Q N -0.368 119.444 119.800 0.019 0.000 2.318 348 Q HA 0.616 4.933 4.340 -0.039 0.000 0.222 348 Q C 0.541 176.559 176.000 0.029 0.000 1.003 348 Q CA 0.100 55.917 55.803 0.024 0.000 0.936 348 Q CB 1.448 30.202 28.738 0.028 0.000 1.204 348 Q HN 1.356 nan 8.270 nan 0.000 0.524 349 C N -2.485 116.836 119.300 0.036 0.000 3.911 349 C HA 0.357 4.794 4.460 -0.039 0.000 0.318 349 C C -0.061 174.968 174.990 0.064 0.000 1.643 349 C CA -0.876 58.167 59.018 0.042 0.000 1.845 349 C CB -0.595 27.164 27.740 0.032 0.000 2.981 349 C HN 0.549 nan 8.230 nan 0.000 0.656 350 N N 2.365 121.107 118.700 0.070 0.000 2.518 350 N HA 0.463 5.179 4.740 -0.039 0.000 0.266 350 N C 0.342 175.922 175.510 0.117 0.000 1.196 350 N CA 0.764 53.872 53.050 0.097 0.000 0.947 350 N CB 0.927 39.468 38.487 0.091 0.000 1.098 350 N HN 0.649 nan 8.380 nan 0.000 0.450 351 G N 0.887 109.784 108.800 0.162 0.000 2.339 351 G HA2 0.572 4.509 3.960 -0.039 0.000 0.287 351 G HA3 0.572 4.509 3.960 -0.039 0.000 0.287 351 G C -0.260 174.750 174.900 0.183 0.000 1.163 351 G CA -0.361 44.856 45.100 0.194 0.000 0.872 351 G HN 0.499 nan 8.290 nan 0.000 0.464 352 I N 1.453 122.108 120.570 0.141 0.000 2.498 352 I HA 0.327 4.474 4.170 -0.039 0.000 0.290 352 I C -1.310 174.828 176.117 0.035 0.000 1.032 352 I CA -0.959 60.390 61.300 0.082 0.000 1.073 352 I CB 2.424 40.456 38.000 0.053 0.000 1.251 352 I HN 0.486 nan 8.210 nan 0.000 0.426 353 Y N 6.849 126.994 120.300 -0.260 0.000 2.409 353 Y HA 0.605 5.129 4.550 -0.044 0.000 0.343 353 Y C -1.106 174.652 175.900 -0.238 0.000 0.973 353 Y CA -1.000 56.845 58.100 -0.425 0.000 1.064 353 Y CB 1.452 39.142 38.460 -1.284 0.000 1.207 353 Y HN 0.263 nan 8.280 nan 0.000 0.452 354 I N 5.654 125.708 120.570 -0.859 0.000 2.355 354 I HA 0.079 4.225 4.170 -0.039 0.000 0.288 354 I C -1.124 174.649 176.117 -0.572 0.000 0.999 354 I CA -0.717 60.294 61.300 -0.482 0.000 1.163 354 I CB 0.802 38.632 38.000 -0.283 0.000 1.316 354 I HN 0.713 nan 8.210 nan 0.000 0.454 355 W N 8.293 129.392 121.300 -0.334 0.000 2.314 355 W HA 0.394 5.027 4.660 -0.046 0.000 0.310 355 W C -0.514 175.985 176.519 -0.033 0.000 1.075 355 W CA -1.364 55.938 57.345 -0.072 0.000 1.253 355 W CB 0.784 30.345 29.460 0.170 0.000 1.238 355 W HN 0.362 nan 8.180 nan 0.000 0.440 356 K N 7.563 128.060 120.400 0.162 0.000 2.253 356 K HA 0.390 4.687 4.320 -0.039 0.000 0.277 356 K C -0.479 176.068 176.600 -0.089 0.000 1.053 356 K CA -0.519 55.760 56.287 -0.014 0.000 0.892 356 K CB 1.358 33.878 32.500 0.033 0.000 1.102 356 K HN 0.374 nan 8.250 nan 0.000 0.469 357 I N 3.092 123.513 120.570 -0.249 0.000 2.337 357 I HA 0.169 4.316 4.170 -0.039 0.000 0.285 357 I C 0.800 176.943 176.117 0.043 0.000 1.041 357 I CA -0.468 60.725 61.300 -0.177 0.000 1.199 357 I CB 1.236 39.013 38.000 -0.373 0.000 1.370 357 I HN 0.671 nan 8.210 nan 0.000 0.470 358 G N 3.754 112.615 108.800 0.102 0.000 2.563 358 G HA2 0.134 4.071 3.960 -0.039 0.000 0.283 358 G HA3 0.134 4.071 3.960 -0.039 0.000 0.283 358 G C 0.437 175.414 174.900 0.128 0.000 1.309 358 G CA -0.448 44.716 45.100 0.106 0.000 1.022 358 G HN 0.747 nan 8.290 nan 0.000 0.501 359 N N -1.329 117.406 118.700 0.059 0.000 2.708 359 N HA -0.207 4.510 4.740 -0.039 0.000 0.251 359 N C 0.600 176.064 175.510 -0.077 0.000 1.017 359 N CA 0.778 53.806 53.050 -0.037 0.000 0.742 359 N CB -0.788 37.625 38.487 -0.124 0.000 0.943 359 N HN 0.445 nan 8.380 nan 0.000 0.539 360 F N 0.889 120.816 119.950 -0.038 0.000 2.186 360 F HA -0.008 4.497 4.527 -0.037 0.000 0.299 360 F C 2.366 178.158 175.800 -0.013 0.000 1.090 360 F CA 1.780 59.805 58.000 0.042 0.000 1.307 360 F CB -0.367 38.655 39.000 0.037 0.000 1.019 360 F HN 0.222 nan 8.300 nan 0.000 0.489 361 G N 0.134 108.957 108.800 0.039 0.000 2.450 361 G HA2 -0.339 3.598 3.960 -0.039 0.000 0.220 361 G HA3 -0.339 3.598 3.960 -0.039 0.000 0.220 361 G C 1.738 176.554 174.900 -0.140 0.000 1.130 361 G CA 0.941 46.023 45.100 -0.030 0.000 0.760 361 G HN 0.448 nan 8.290 nan 0.000 0.557 362 M N -0.368 119.103 119.600 -0.215 0.000 2.132 362 M HA -0.075 4.381 4.480 -0.039 0.000 0.263 362 M C 2.408 178.538 176.300 -0.285 0.000 1.065 362 M CA 1.315 56.462 55.300 -0.255 0.000 1.122 362 M CB -0.300 32.109 32.600 -0.318 0.000 1.365 362 M HN 0.253 nan 8.290 nan 0.000 0.411 363 H N 0.581 119.486 119.070 -0.275 0.000 2.353 363 H HA -0.076 4.489 4.556 0.015 0.000 0.300 363 H C 2.190 177.306 175.328 -0.353 0.000 1.090 363 H CA 1.622 57.459 56.048 -0.350 0.000 1.327 363 H CB -0.673 28.756 29.762 -0.555 0.000 1.383 363 H HN 0.429 nan 8.280 nan 0.000 0.508 364 L N 0.600 121.644 121.223 -0.299 0.000 2.046 364 L HA -0.177 4.140 4.340 -0.039 0.000 0.208 364 L C 2.484 179.290 176.870 -0.106 0.000 1.077 364 L CA 1.055 55.776 54.840 -0.199 0.000 0.747 364 L CB -0.244 41.730 42.059 -0.141 0.000 0.896 364 L HN 0.108 nan 8.230 nan 0.000 0.432 365 K N -0.513 119.829 120.400 -0.097 0.000 2.097 365 K HA -0.188 4.108 4.320 -0.039 0.000 0.206 365 K C 2.209 178.776 176.600 -0.055 0.000 1.049 365 K CA 1.445 57.694 56.287 -0.064 0.000 0.933 365 K CB -1.230 31.233 32.500 -0.062 0.000 0.717 365 K HN 0.362 nan 8.250 nan 0.000 0.442 366 C N 1.757 121.020 119.300 -0.062 0.000 2.432 366 C HA -0.091 4.346 4.460 -0.039 0.000 0.277 366 C C 2.847 177.815 174.990 -0.038 0.000 1.249 366 C CA 0.972 59.965 59.018 -0.041 0.000 1.725 366 C CB -0.626 27.098 27.740 -0.026 0.000 2.028 366 C HN 0.502 nan 8.230 nan 0.000 0.477 367 Q N 0.531 120.300 119.800 -0.051 0.000 2.135 367 Q HA -0.211 4.106 4.340 -0.039 0.000 0.204 367 Q C 1.936 177.917 176.000 -0.030 0.000 0.981 367 Q CA 1.975 57.752 55.803 -0.044 0.000 0.856 367 Q CB -0.382 28.319 28.738 -0.062 0.000 0.902 367 Q HN 0.759 nan 8.270 nan 0.000 0.425 368 E N 0.127 120.307 120.200 -0.033 0.000 2.274 368 E HA -0.154 4.173 4.350 -0.039 0.000 0.194 368 E C 1.352 177.943 176.600 -0.015 0.000 0.996 368 E CA 0.600 56.988 56.400 -0.021 0.000 0.840 368 E CB 0.036 29.723 29.700 -0.021 0.000 0.772 368 E HN 0.403 nan 8.360 nan 0.000 0.491 369 E N 1.106 121.295 120.200 -0.018 0.000 2.489 369 E HA -0.083 4.244 4.350 -0.039 0.000 0.193 369 E C -0.454 176.140 176.600 -0.010 0.000 1.057 369 E CA 0.094 56.486 56.400 -0.014 0.000 0.866 369 E CB 0.092 29.782 29.700 -0.017 0.000 0.916 369 E HN 0.098 nan 8.360 nan 0.000 0.500 370 E N 0.072 120.266 120.200 -0.009 0.000 2.694 370 E HA -0.204 4.123 4.350 -0.039 0.000 0.272 370 E C -0.817 175.779 176.600 -0.005 0.000 1.040 370 E CA 0.508 56.905 56.400 -0.004 0.000 0.809 370 E CB -1.087 28.613 29.700 0.001 0.000 1.389 370 E HN 0.219 nan 8.360 nan 0.000 0.413 371 K N 1.018 121.411 120.400 -0.012 0.000 2.156 371 K HA 0.386 4.683 4.320 -0.039 0.000 0.254 371 K C -2.308 174.280 176.600 -0.021 0.000 0.950 371 K CA -2.032 54.247 56.287 -0.013 0.000 0.849 371 K CB 1.333 33.825 32.500 -0.014 0.000 1.100 371 K HN -0.122 nan 8.250 nan 0.000 0.434 372 P HA -0.004 nan 4.420 nan 0.000 0.268 372 P C -0.743 176.515 177.300 -0.070 0.000 1.205 372 P CA -0.159 62.912 63.100 -0.048 0.000 0.771 372 P CB 0.678 32.348 31.700 -0.049 0.000 0.858 373 V N 4.123 123.969 119.914 -0.114 0.000 2.398 373 V HA 0.214 4.310 4.120 -0.039 0.000 0.282 373 V C -0.039 175.907 176.094 -0.247 0.000 1.014 373 V CA -0.483 61.733 62.300 -0.140 0.000 0.838 373 V CB 1.852 33.598 31.823 -0.128 0.000 1.018 373 V HN 0.290 nan 8.190 nan 0.000 0.432 374 V N 6.755 126.515 119.914 -0.257 0.000 2.525 374 V HA 0.635 4.732 4.120 -0.039 0.000 0.299 374 V C -0.388 175.611 176.094 -0.158 0.000 1.034 374 V CA -0.512 61.578 62.300 -0.349 0.000 0.863 374 V CB 1.962 33.509 31.823 -0.459 0.000 0.999 374 V HN 0.788 nan 8.190 nan 0.000 0.423 375 I N 0.709 121.206 120.570 -0.123 0.000 2.865 375 I HA 0.718 4.865 4.170 -0.039 0.000 0.302 375 I C -1.038 175.139 176.117 0.100 0.000 1.140 375 I CA -0.622 60.717 61.300 0.065 0.000 1.021 375 I CB 2.771 40.819 38.000 0.081 0.000 1.233 375 I HN 0.525 nan 8.210 nan 0.000 0.427 376 H N 2.307 121.534 119.070 0.263 0.000 2.679 376 H HA 0.467 4.997 4.556 -0.043 0.000 0.367 376 H C -0.440 174.770 175.328 -0.197 0.000 1.162 376 H CA -0.669 55.404 56.048 0.042 0.000 1.181 376 H CB 2.390 32.126 29.762 -0.044 0.000 1.693 376 H HN 0.840 nan 8.280 nan 0.000 0.538 377 S N 1.917 117.117 115.700 -0.833 0.000 2.632 377 S HA 0.369 4.816 4.470 -0.039 0.000 0.267 377 S C -2.512 171.852 174.600 -0.392 0.000 1.276 377 S CA -1.228 56.267 58.200 -1.175 0.000 0.998 377 S CB 1.158 63.447 63.200 -1.517 0.000 0.953 377 S HN 0.318 nan 8.310 nan 0.000 0.547 378 P HA 0.304 nan 4.420 nan 0.000 0.272 378 P C 0.152 177.323 177.300 -0.215 0.000 1.240 378 P CA -0.195 62.835 63.100 -0.117 0.000 0.791 378 P CB 0.056 31.764 31.700 0.012 0.000 0.978 379 G N 0.752 109.429 108.800 -0.206 0.000 2.442 379 G HA2 0.480 4.417 3.960 -0.039 0.000 0.249 379 G HA3 0.480 4.417 3.960 -0.039 0.000 0.249 379 G C -0.916 173.801 174.900 -0.304 0.000 1.263 379 G CA -0.175 44.721 45.100 -0.341 0.000 0.846 379 G HN 0.447 nan 8.290 nan 0.000 0.555 380 F N 0.196 119.879 119.950 -0.446 0.000 2.599 380 F HA 0.703 5.205 4.527 -0.042 0.000 0.311 380 F C -1.423 174.223 175.800 -0.256 0.000 1.076 380 F CA -2.334 55.463 58.000 -0.338 0.000 0.937 380 F CB 1.231 39.868 39.000 -0.605 0.000 1.282 380 F HN 0.383 nan 8.300 nan 0.000 0.460 381 Y N 0.380 120.818 120.300 0.230 0.000 2.334 381 Y HA 0.348 4.875 4.550 -0.039 0.000 0.328 381 Y C 1.682 177.768 175.900 0.311 0.000 1.130 381 Y CA -0.126 58.106 58.100 0.220 0.000 1.163 381 Y CB 2.063 40.672 38.460 0.249 0.000 1.207 381 Y HN 0.845 nan 8.280 nan 0.000 0.471 382 T N -1.292 113.512 114.554 0.418 0.000 3.118 382 T HA 0.438 4.765 4.350 -0.039 0.000 0.260 382 T C 0.722 175.594 174.700 0.286 0.000 1.139 382 T CA 0.603 62.929 62.100 0.376 0.000 1.085 382 T CB -0.425 68.682 68.868 0.399 0.000 0.934 382 T HN 0.970 nan 8.240 nan 0.000 0.518 383 G N -0.088 108.869 108.800 0.261 0.000 2.343 383 G HA2 0.395 4.332 3.960 -0.039 0.000 0.289 383 G HA3 0.395 4.332 3.960 -0.039 0.000 0.289 383 G C -2.089 172.790 174.900 -0.035 0.000 1.295 383 G CA -0.952 44.218 45.100 0.116 0.000 0.869 383 G HN 0.319 nan 8.290 nan 0.000 0.522 384 K N 1.558 121.846 120.400 -0.187 0.000 2.640 384 K HA 0.494 4.791 4.320 -0.039 0.000 0.245 384 K C -2.118 174.248 176.600 -0.391 0.000 0.962 384 K CA -1.274 54.697 56.287 -0.526 0.000 0.896 384 K CB 1.576 33.792 32.500 -0.474 0.000 1.147 384 K HN 0.560 nan 8.250 nan 0.000 0.445 385 P HA 0.430 nan 4.420 nan 0.000 0.274 385 P C -0.391 176.773 177.300 -0.228 0.000 1.237 385 P CA -0.314 62.469 63.100 -0.528 0.000 0.793 385 P CB 1.538 33.123 31.700 -0.190 0.000 0.977 386 G N -0.027 108.748 108.800 -0.041 0.000 2.623 386 G HA2 0.468 4.405 3.960 -0.039 0.000 0.290 386 G HA3 0.468 4.405 3.960 -0.039 0.000 0.290 386 G C -1.881 173.160 174.900 0.235 0.000 1.437 386 G CA -0.739 44.433 45.100 0.119 0.000 0.798 386 G HN 0.346 nan 8.290 nan 0.000 0.488 387 Y N 0.357 120.799 120.300 0.237 0.000 2.304 387 Y HA 0.486 5.012 4.550 -0.040 0.000 0.327 387 Y C 0.977 176.848 175.900 -0.048 0.000 1.209 387 Y CA -0.152 58.032 58.100 0.139 0.000 1.299 387 Y CB 1.331 39.810 38.460 0.032 0.000 1.249 387 Y HN 0.377 nan 8.280 nan 0.000 0.519 388 K N 3.944 124.283 120.400 -0.101 0.000 2.234 388 K HA 0.609 4.906 4.320 -0.039 0.000 0.277 388 K C -1.552 174.773 176.600 -0.459 0.000 1.038 388 K CA -0.172 55.730 56.287 -0.641 0.000 0.888 388 K CB 0.284 32.328 32.500 -0.760 0.000 1.091 388 K HN 0.706 nan 8.250 nan 0.000 0.467 389 L N 3.215 123.975 121.223 -0.771 0.000 2.303 389 L HA 0.663 4.980 4.340 -0.039 0.000 0.256 389 L C -0.783 175.485 176.870 -1.005 0.000 1.034 389 L CA -1.237 53.152 54.840 -0.752 0.000 0.832 389 L CB 2.034 43.647 42.059 -0.743 0.000 1.403 389 L HN 0.883 nan 8.230 nan 0.000 0.419 390 C N -0.578 118.393 119.300 -0.548 0.000 3.086 390 C HA 0.748 5.184 4.460 -0.039 0.000 0.311 390 C C -0.592 174.355 174.990 -0.071 0.000 1.260 390 C CA -0.980 57.831 59.018 -0.345 0.000 1.426 390 C CB 1.475 29.070 27.740 -0.242 0.000 1.826 390 C HN 0.823 nan 8.230 nan 0.000 0.474 391 M N 2.256 121.813 119.600 -0.071 0.000 2.478 391 M HA 0.577 5.034 4.480 -0.039 0.000 0.327 391 M C -0.095 176.204 176.300 -0.003 0.000 1.187 391 M CA -0.329 54.968 55.300 -0.005 0.000 1.022 391 M CB 1.757 34.361 32.600 0.008 0.000 1.629 391 M HN 0.862 nan 8.290 nan 0.000 0.461 392 R N 2.583 123.191 120.500 0.179 0.000 2.476 392 R HA 0.649 4.966 4.340 -0.039 0.000 0.305 392 R C -2.214 174.257 176.300 0.285 0.000 0.965 392 R CA -0.556 55.621 56.100 0.128 0.000 0.867 392 R CB 1.335 31.795 30.300 0.266 0.000 1.176 392 R HN 0.807 nan 8.270 nan 0.000 0.447 393 L N 3.943 125.353 121.223 0.311 0.000 2.333 393 L HA 0.511 4.828 4.340 -0.039 0.000 0.280 393 L C -1.519 175.481 176.870 0.216 0.000 1.004 393 L CA -0.700 54.311 54.840 0.285 0.000 0.820 393 L CB 1.457 43.641 42.059 0.208 0.000 1.247 393 L HN 0.767 nan 8.230 nan 0.000 0.416 394 H N 4.574 123.690 119.070 0.077 0.000 2.495 394 H HA 0.521 5.058 4.556 -0.032 0.000 0.348 394 H C -0.954 174.401 175.328 0.045 0.000 1.113 394 H CA -0.276 55.798 56.048 0.043 0.000 1.195 394 H CB 2.072 31.879 29.762 0.075 0.000 1.521 394 H HN 0.483 nan 8.280 nan 0.000 0.509 395 L N 3.973 125.242 121.223 0.077 0.000 2.264 395 L HA 0.254 4.571 4.340 -0.039 0.000 0.287 395 L C -0.076 176.836 176.870 0.070 0.000 1.039 395 L CA -0.866 54.005 54.840 0.051 0.000 0.829 395 L CB 0.789 42.825 42.059 -0.038 0.000 1.211 395 L HN 0.454 nan 8.230 nan 0.000 0.427 396 Q N 2.955 122.824 119.800 0.115 0.000 2.395 396 Q HA 0.244 4.561 4.340 -0.039 0.000 0.271 396 Q C 0.041 176.075 176.000 0.057 0.000 1.026 396 Q CA -0.025 55.845 55.803 0.113 0.000 0.900 396 Q CB 1.351 30.174 28.738 0.142 0.000 1.266 396 Q HN 0.516 nan 8.270 nan 0.000 0.430 397 L N 3.233 124.487 121.223 0.052 0.000 2.492 397 L HA -0.065 4.252 4.340 -0.039 0.000 0.280 397 L C -1.225 175.661 176.870 0.027 0.000 1.240 397 L CA -1.119 53.739 54.840 0.029 0.000 0.831 397 L CB -0.248 41.829 42.059 0.030 0.000 1.100 397 L HN 0.438 nan 8.230 nan 0.000 0.505 398 P HA -0.102 nan 4.420 nan 0.000 0.225 398 P C 1.022 178.342 177.300 0.034 0.000 1.148 398 P CA 0.951 64.062 63.100 0.017 0.000 0.779 398 P CB 0.144 31.850 31.700 0.010 0.000 0.780 399 T N -4.960 109.614 114.554 0.034 0.000 3.054 399 T HA 0.402 4.729 4.350 -0.039 0.000 0.255 399 T C 0.846 175.573 174.700 0.046 0.000 1.035 399 T CA -0.366 61.756 62.100 0.038 0.000 0.941 399 T CB -0.442 68.443 68.868 0.028 0.000 1.026 399 T HN -0.030 nan 8.240 nan 0.000 0.533 400 A N 2.364 125.217 122.820 0.055 0.000 2.484 400 A HA 0.305 4.602 4.320 -0.039 0.000 0.268 400 A C 1.596 179.222 177.584 0.069 0.000 1.114 400 A CA -0.482 51.592 52.037 0.061 0.000 0.780 400 A CB 0.227 19.271 19.000 0.073 0.000 1.061 400 A HN 0.307 nan 8.150 nan 0.000 0.505 401 Q N 2.531 122.364 119.800 0.055 0.000 1.993 401 Q HA -0.191 4.126 4.340 -0.039 0.000 0.202 401 Q C 1.986 178.024 176.000 0.063 0.000 0.984 401 Q CA 1.842 57.679 55.803 0.057 0.000 0.837 401 Q CB -0.350 28.413 28.738 0.041 0.000 0.902 401 Q HN 0.835 nan 8.270 nan 0.000 0.423 402 R N 0.118 120.646 120.500 0.047 0.000 2.091 402 R HA -0.116 4.201 4.340 -0.039 0.000 0.238 402 R C 1.692 178.018 176.300 0.043 0.000 1.136 402 R CA 1.567 57.688 56.100 0.035 0.000 0.959 402 R CB -0.296 30.013 30.300 0.015 0.000 0.856 402 R HN 0.511 nan 8.270 nan 0.000 0.437 403 C N -2.892 116.450 119.300 0.070 0.000 2.955 403 C HA 0.754 5.191 4.460 -0.039 0.000 0.229 403 C C 0.406 175.552 174.990 0.259 0.000 1.842 403 C CA -1.733 57.356 59.018 0.119 0.000 1.539 403 C CB -0.642 27.111 27.740 0.022 0.000 2.869 403 C HN 0.320 nan 8.230 nan 0.000 0.503 404 A N 1.528 124.482 122.820 0.223 0.000 2.540 404 A HA 0.420 4.716 4.320 -0.039 0.000 0.239 404 A C 0.908 178.553 177.584 0.101 0.000 1.061 404 A CA 0.890 53.021 52.037 0.156 0.000 0.758 404 A CB -0.439 18.632 19.000 0.119 0.000 0.991 404 A HN 0.984 nan 8.150 nan 0.000 0.502 405 N N -0.967 117.719 118.700 -0.024 0.000 2.741 405 N HA -0.199 4.517 4.740 -0.039 0.000 0.250 405 N C -1.092 174.094 175.510 -0.541 0.000 1.115 405 N CA 1.025 53.919 53.050 -0.260 0.000 0.724 405 N CB -1.528 36.770 38.487 -0.314 0.000 1.090 405 N HN 0.702 nan 8.380 nan 0.000 0.558 406 Y N 0.183 120.352 120.300 -0.218 0.000 2.496 406 Y HA 0.590 5.116 4.550 -0.040 0.000 0.331 406 Y C 0.823 176.701 175.900 -0.036 0.000 1.140 406 Y CA -0.758 57.249 58.100 -0.154 0.000 1.166 406 Y CB 1.003 39.445 38.460 -0.030 0.000 1.249 406 Y HN -0.059 nan 8.280 nan 0.000 0.479 407 I N 1.938 122.627 120.570 0.197 0.000 2.331 407 I HA 0.242 4.389 4.170 -0.039 0.000 0.292 407 I C -0.451 175.829 176.117 0.272 0.000 0.998 407 I CA -0.129 61.284 61.300 0.188 0.000 1.267 407 I CB 1.002 39.088 38.000 0.143 0.000 1.386 407 I HN 0.498 nan 8.210 nan 0.000 0.476 408 S N 7.126 122.979 115.700 0.254 0.000 2.509 408 S HA 0.632 5.079 4.470 -0.039 0.000 0.297 408 S C -0.525 174.201 174.600 0.210 0.000 1.118 408 S CA -0.632 57.728 58.200 0.267 0.000 1.074 408 S CB 1.678 65.065 63.200 0.311 0.000 1.038 408 S HN 0.412 nan 8.310 nan 0.000 0.498 409 L N 3.464 124.709 121.223 0.036 0.000 2.439 409 L HA 0.604 4.921 4.340 -0.039 0.000 0.270 409 L C -1.909 174.807 176.870 -0.256 0.000 0.972 409 L CA -0.427 54.357 54.840 -0.092 0.000 0.836 409 L CB 0.987 42.722 42.059 -0.539 0.000 1.255 409 L HN 0.607 nan 8.230 nan 0.000 0.404 410 F N 2.758 122.684 119.950 -0.040 0.000 2.611 410 F HA 0.659 5.162 4.527 -0.041 0.000 0.324 410 F C -0.105 175.631 175.800 -0.107 0.000 1.061 410 F CA -0.723 57.208 58.000 -0.116 0.000 0.954 410 F CB 2.205 41.076 39.000 -0.216 0.000 1.301 410 F HN -0.061 nan 8.300 nan 0.000 0.482 411 V N 1.363 121.279 119.914 0.004 0.000 2.604 411 V HA 0.458 4.555 4.120 -0.039 0.000 0.305 411 V C -0.867 175.072 176.094 -0.257 0.000 1.043 411 V CA -0.712 61.556 62.300 -0.054 0.000 0.888 411 V CB 1.845 33.670 31.823 0.003 0.000 0.995 411 V HN 0.630 nan 8.190 nan 0.000 0.429 412 H N 1.607 120.629 119.070 -0.081 0.000 2.600 412 H HA 0.471 5.004 4.556 -0.039 0.000 0.357 412 H C -0.178 175.030 175.328 -0.200 0.000 1.106 412 H CA -0.423 55.546 56.048 -0.132 0.000 1.193 412 H CB 2.393 32.101 29.762 -0.090 0.000 1.594 412 H HN 0.757 nan 8.280 nan 0.000 0.526 413 T N 0.715 115.231 114.554 -0.064 0.000 2.913 413 T HA 0.633 4.960 4.350 -0.039 0.000 0.287 413 T C 0.488 175.163 174.700 -0.040 0.000 1.008 413 T CA -0.742 61.325 62.100 -0.054 0.000 1.067 413 T CB 1.160 70.064 68.868 0.059 0.000 0.996 413 T HN 0.423 nan 8.240 nan 0.000 0.513 414 M N 0.815 120.387 119.600 -0.048 0.000 2.631 414 M HA 0.336 4.793 4.480 -0.039 0.000 0.288 414 M C -0.600 175.678 176.300 -0.036 0.000 1.260 414 M CA -0.955 54.290 55.300 -0.092 0.000 0.842 414 M CB 2.617 35.106 32.600 -0.185 0.000 1.743 414 M HN 0.586 nan 8.290 nan 0.000 0.461 415 Q N 1.012 120.773 119.800 -0.065 0.000 2.281 415 Q HA 0.421 4.738 4.340 -0.039 0.000 0.267 415 Q C 0.011 176.002 176.000 -0.014 0.000 1.053 415 Q CA -0.236 55.544 55.803 -0.038 0.000 0.905 415 Q CB 0.825 29.522 28.738 -0.068 0.000 1.195 415 Q HN 0.807 nan 8.270 nan 0.000 0.398 416 G N 1.327 110.170 108.800 0.071 0.000 2.489 416 G HA2 0.183 4.120 3.960 -0.039 0.000 0.327 416 G HA3 0.183 4.120 3.960 -0.039 0.000 0.327 416 G C 0.459 175.412 174.900 0.088 0.000 1.189 416 G CA -0.616 44.565 45.100 0.135 0.000 0.962 416 G HN 0.787 nan 8.290 nan 0.000 0.486 417 E N -0.850 119.329 120.200 -0.036 0.000 2.409 417 E HA -0.097 4.229 4.350 -0.039 0.000 0.198 417 E C 0.161 176.488 176.600 -0.455 0.000 1.024 417 E CA 1.017 57.199 56.400 -0.363 0.000 0.861 417 E CB -0.147 29.187 29.700 -0.609 0.000 0.788 417 E HN 0.676 nan 8.360 nan 0.000 0.521 418 Y N 0.678 121.024 120.300 0.077 0.000 2.584 418 Y HA 0.190 4.716 4.550 -0.039 0.000 0.254 418 Y C 0.919 176.871 175.900 0.087 0.000 1.177 418 Y CA -0.612 57.487 58.100 -0.001 0.000 1.216 418 Y CB 0.478 38.914 38.460 -0.040 0.000 1.172 418 Y HN -0.092 nan 8.280 nan 0.000 0.529 419 D N 0.439 120.994 120.400 0.258 0.000 2.190 419 D HA -0.206 4.410 4.640 -0.039 0.000 0.200 419 D C 2.157 178.703 176.300 0.410 0.000 0.992 419 D CA 2.030 56.273 54.000 0.404 0.000 0.854 419 D CB -0.244 40.750 40.800 0.323 0.000 0.936 419 D HN 0.394 nan 8.370 nan 0.000 0.462 420 S N -0.995 114.867 115.700 0.270 0.000 2.515 420 S HA -0.117 4.330 4.470 -0.039 0.000 0.231 420 S C 1.240 176.076 174.600 0.392 0.000 0.987 420 S CA 0.604 58.976 58.200 0.287 0.000 0.936 420 S CB -0.471 62.863 63.200 0.223 0.000 0.766 420 S HN 0.472 nan 8.310 nan 0.000 0.528 421 H N 0.200 119.348 119.070 0.130 0.000 2.486 421 H HA 0.492 5.025 4.556 -0.038 0.000 0.284 421 H C -0.541 174.786 175.328 -0.001 0.000 1.103 421 H CA -0.406 55.681 56.048 0.065 0.000 1.089 421 H CB 0.266 30.058 29.762 0.050 0.000 1.603 421 H HN 0.306 nan 8.280 nan 0.000 0.557 422 L N 1.842 123.123 121.223 0.097 0.000 2.354 422 L HA 0.428 4.744 4.340 -0.039 0.000 0.264 422 L C -2.285 174.478 176.870 -0.178 0.000 1.008 422 L CA -2.144 52.588 54.840 -0.180 0.000 0.819 422 L CB 2.450 44.146 42.059 -0.605 0.000 1.339 422 L HN 0.023 nan 8.230 nan 0.000 0.420 423 P HA 0.233 nan 4.420 nan 0.000 0.277 423 P C -1.786 175.375 177.300 -0.233 0.000 1.240 423 P CA -0.317 62.727 63.100 -0.093 0.000 0.798 423 P CB 0.833 32.497 31.700 -0.061 0.000 0.979 424 W N 1.530 122.921 121.300 0.151 0.000 3.127 424 W HA 0.350 4.986 4.660 -0.040 0.000 0.330 424 W C -1.822 174.757 176.519 0.101 0.000 1.187 424 W CA -1.322 56.127 57.345 0.174 0.000 1.198 424 W CB 0.729 30.291 29.460 0.170 0.000 1.408 424 W HN 0.322 nan 8.180 nan 0.000 0.529 425 P HA 0.146 nan 4.420 nan 0.000 0.272 425 P C -0.794 176.652 177.300 0.243 0.000 1.240 425 P CA -0.289 63.063 63.100 0.420 0.000 0.791 425 P CB 0.868 32.737 31.700 0.283 0.000 0.978 426 F N 1.048 121.062 119.950 0.107 0.000 2.572 426 F HA 0.097 4.602 4.527 -0.036 0.000 0.370 426 F C 0.261 175.905 175.800 -0.260 0.000 1.103 426 F CA 0.562 58.420 58.000 -0.237 0.000 1.286 426 F CB 0.515 39.319 39.000 -0.327 0.000 1.105 426 F HN 0.223 nan 8.300 nan 0.000 0.583 427 Q N 4.178 123.309 119.800 -1.115 0.000 2.372 427 Q HA 0.695 5.012 4.340 -0.039 0.000 0.273 427 Q C -0.398 174.937 176.000 -1.108 0.000 1.078 427 Q CA -0.794 54.510 55.803 -0.832 0.000 0.806 427 Q CB 2.342 30.816 28.738 -0.440 0.000 1.332 427 Q HN 1.075 nan 8.270 nan 0.000 0.435 428 G N 0.493 108.926 108.800 -0.612 0.000 2.350 428 G HA2 0.140 4.076 3.960 -0.039 0.000 0.282 428 G HA3 0.140 4.076 3.960 -0.039 0.000 0.282 428 G C -1.357 173.505 174.900 -0.063 0.000 1.314 428 G CA -0.775 44.118 45.100 -0.345 0.000 0.915 428 G HN 0.426 nan 8.290 nan 0.000 0.499 429 T N 0.263 114.849 114.554 0.054 0.000 2.887 429 T HA 0.731 5.057 4.350 -0.039 0.000 0.288 429 T C -0.304 174.510 174.700 0.190 0.000 1.021 429 T CA -0.326 61.841 62.100 0.111 0.000 1.000 429 T CB 1.599 70.510 68.868 0.072 0.000 1.034 429 T HN 0.586 nan 8.240 nan 0.000 0.467 430 I N 1.959 122.654 120.570 0.207 0.000 2.447 430 I HA 0.452 4.599 4.170 -0.039 0.000 0.287 430 I C -0.014 176.221 176.117 0.197 0.000 1.023 430 I CA -0.816 60.612 61.300 0.215 0.000 1.083 430 I CB 2.031 40.173 38.000 0.236 0.000 1.245 430 I HN 0.315 nan 8.210 nan 0.000 0.434 431 R N 7.193 127.794 120.500 0.168 0.000 2.229 431 R HA 0.615 4.931 4.340 -0.039 0.000 0.332 431 R C -1.535 174.858 176.300 0.154 0.000 0.989 431 R CA -0.529 55.662 56.100 0.151 0.000 0.842 431 R CB 0.863 31.233 30.300 0.117 0.000 1.119 431 R HN 0.628 nan 8.270 nan 0.000 0.456 432 L N 4.203 125.530 121.223 0.172 0.000 2.287 432 L HA 0.457 4.774 4.340 -0.039 0.000 0.287 432 L C -0.528 176.483 176.870 0.235 0.000 1.022 432 L CA -0.489 54.434 54.840 0.138 0.000 0.814 432 L CB 2.150 44.230 42.059 0.034 0.000 1.217 432 L HN 0.685 nan 8.230 nan 0.000 0.420 433 T N 3.877 118.544 114.554 0.188 0.000 2.921 433 T HA 0.521 4.848 4.350 -0.039 0.000 0.297 433 T C -0.311 174.512 174.700 0.206 0.000 1.013 433 T CA -0.376 61.869 62.100 0.242 0.000 0.990 433 T CB 1.944 70.905 68.868 0.156 0.000 1.023 433 T HN 0.272 nan 8.240 nan 0.000 0.447 434 I N 3.552 124.283 120.570 0.269 0.000 2.307 434 I HA 0.295 4.442 4.170 -0.039 0.000 0.289 434 I C -0.177 176.078 176.117 0.229 0.000 1.021 434 I CA -0.716 60.675 61.300 0.151 0.000 1.224 434 I CB 0.856 38.870 38.000 0.024 0.000 1.376 434 I HN 0.395 nan 8.210 nan 0.000 0.470 435 L N 5.742 127.078 121.223 0.190 0.000 2.410 435 L HA 0.119 4.436 4.340 -0.039 0.000 0.273 435 L C 0.382 177.403 176.870 0.251 0.000 1.144 435 L CA -0.198 54.760 54.840 0.195 0.000 0.863 435 L CB 0.247 42.358 42.059 0.085 0.000 1.140 435 L HN 0.534 nan 8.230 nan 0.000 0.463 436 D N 3.412 123.893 120.400 0.136 0.000 2.371 436 D HA 0.020 4.637 4.640 -0.039 0.000 0.256 436 D C 0.185 176.410 176.300 -0.125 0.000 1.193 436 D CA 0.205 54.089 54.000 -0.194 0.000 0.881 436 D CB 1.005 41.640 40.800 -0.276 0.000 1.143 436 D HN 0.475 nan 8.370 nan 0.000 0.473 437 Q N 1.984 121.693 119.800 -0.151 0.000 2.188 437 Q HA 0.121 4.438 4.340 -0.039 0.000 0.212 437 Q C 0.698 176.634 176.000 -0.107 0.000 0.846 437 Q CA -0.401 55.347 55.803 -0.092 0.000 0.989 437 Q CB 0.385 29.087 28.738 -0.060 0.000 1.114 437 Q HN 0.552 nan 8.270 nan 0.000 0.488 438 S N 0.080 115.690 115.700 -0.150 0.000 2.549 438 S HA 0.135 4.582 4.470 -0.039 0.000 0.260 438 S C 0.272 174.820 174.600 -0.086 0.000 1.217 438 S CA -0.755 57.370 58.200 -0.124 0.000 1.001 438 S CB 0.429 63.534 63.200 -0.158 0.000 1.059 438 S HN 0.163 nan 8.310 nan 0.000 0.537 439 E N 0.267 120.423 120.200 -0.074 0.000 2.384 439 E HA 0.360 4.687 4.350 -0.039 0.000 0.266 439 E C 0.960 177.529 176.600 -0.052 0.000 1.012 439 E CA 0.124 56.492 56.400 -0.054 0.000 0.901 439 E CB 0.456 30.128 29.700 -0.046 0.000 0.967 439 E HN 0.679 nan 8.360 nan 0.000 0.435 440 A N 5.222 128.018 122.820 -0.040 0.000 2.121 440 A HA -0.060 4.237 4.320 -0.039 0.000 0.218 440 A C -0.505 177.061 177.584 -0.030 0.000 1.154 440 A CA 0.445 52.462 52.037 -0.034 0.000 0.679 440 A CB -1.082 17.902 19.000 -0.025 0.000 0.795 440 A HN 0.528 nan 8.150 nan 0.000 0.458 441 P HA -0.118 nan 4.420 nan 0.000 0.219 441 P C 0.031 177.315 177.300 -0.027 0.000 1.158 441 P CA 1.507 64.591 63.100 -0.026 0.000 0.895 441 P CB 0.028 31.711 31.700 -0.028 0.000 0.792 442 V N -0.718 119.175 119.914 -0.034 0.000 2.697 442 V HA 0.248 4.344 4.120 -0.039 0.000 0.296 442 V C -0.585 175.481 176.094 -0.047 0.000 1.140 442 V CA -0.758 61.521 62.300 -0.034 0.000 0.921 442 V CB 2.447 34.252 31.823 -0.031 0.000 1.036 442 V HN -0.108 nan 8.190 nan 0.000 0.438 443 R N 3.837 124.312 120.500 -0.041 0.000 2.393 443 R HA 0.550 4.867 4.340 -0.039 0.000 0.315 443 R C -0.718 175.563 176.300 -0.033 0.000 0.952 443 R CA -0.451 55.618 56.100 -0.053 0.000 0.842 443 R CB 2.181 32.456 30.300 -0.041 0.000 1.163 443 R HN 0.692 nan 8.270 nan 0.000 0.450 444 Q N 2.683 122.457 119.800 -0.042 0.000 2.456 444 Q HA 0.288 4.605 4.340 -0.039 0.000 0.252 444 Q C -0.478 175.578 176.000 0.093 0.000 1.042 444 Q CA -0.612 55.198 55.803 0.012 0.000 0.766 444 Q CB 1.499 30.247 28.738 0.017 0.000 1.196 444 Q HN 0.360 nan 8.270 nan 0.000 0.504 445 N N 1.239 120.009 118.700 0.117 0.000 2.399 445 N HA 0.068 4.784 4.740 -0.039 0.000 0.250 445 N C -0.503 175.152 175.510 0.242 0.000 1.272 445 N CA 0.099 53.290 53.050 0.235 0.000 0.928 445 N CB 0.692 39.272 38.487 0.155 0.000 1.158 445 N HN 0.465 nan 8.380 nan 0.000 0.463 446 H N 0.714 119.884 119.070 0.168 0.000 2.595 446 H HA 0.221 4.755 4.556 -0.037 0.000 0.313 446 H C -0.625 174.674 175.328 -0.049 0.000 1.023 446 H CA -0.316 55.712 56.048 -0.034 0.000 1.218 446 H CB 0.580 30.207 29.762 -0.225 0.000 1.403 446 H HN 0.745 nan 8.280 nan 0.000 0.477 447 E N 4.188 124.267 120.200 -0.202 0.000 2.433 447 E HA 0.458 4.785 4.350 -0.039 0.000 0.278 447 E C -1.308 175.177 176.600 -0.191 0.000 0.976 447 E CA -0.976 55.407 56.400 -0.028 0.000 0.793 447 E CB 2.448 32.192 29.700 0.074 0.000 1.311 447 E HN 0.345 nan 8.360 nan 0.000 0.460 448 E N 1.033 121.214 120.200 -0.032 0.000 2.367 448 E HA 0.502 4.829 4.350 -0.039 0.000 0.273 448 E C -0.853 175.792 176.600 0.076 0.000 0.903 448 E CA -0.742 55.588 56.400 -0.118 0.000 0.764 448 E CB 2.359 31.756 29.700 -0.505 0.000 1.252 448 E HN 0.494 nan 8.360 nan 0.000 0.446 449 I N 2.499 123.134 120.570 0.109 0.000 2.436 449 I HA 0.414 4.561 4.170 -0.039 0.000 0.289 449 I C -0.025 176.225 176.117 0.223 0.000 1.010 449 I CA -0.773 60.622 61.300 0.157 0.000 1.098 449 I CB 1.294 39.355 38.000 0.100 0.000 1.266 449 I HN 0.333 nan 8.210 nan 0.000 0.434 450 M N 3.449 123.205 119.600 0.260 0.000 2.395 450 M HA 0.619 5.076 4.480 -0.039 0.000 0.307 450 M C -1.704 174.731 176.300 0.225 0.000 1.091 450 M CA -0.739 54.729 55.300 0.280 0.000 0.919 450 M CB 2.426 35.233 32.600 0.345 0.000 1.662 450 M HN 0.246 nan 8.290 nan 0.000 0.440 451 D N 2.765 123.264 120.400 0.166 0.000 2.256 451 D HA 0.529 5.146 4.640 -0.039 0.000 0.250 451 D C -0.141 176.125 176.300 -0.056 0.000 1.093 451 D CA 0.143 54.171 54.000 0.047 0.000 0.882 451 D CB 2.048 42.850 40.800 0.003 0.000 1.185 451 D HN 0.831 nan 8.370 nan 0.000 0.437 452 A N 2.721 125.371 122.820 -0.284 0.000 2.445 452 A HA 0.175 4.472 4.320 -0.039 0.000 0.242 452 A C 0.151 177.292 177.584 -0.738 0.000 1.075 452 A CA -0.037 51.425 52.037 -0.958 0.000 0.777 452 A CB 0.325 18.642 19.000 -1.138 0.000 1.013 452 A HN 0.445 nan 8.150 nan 0.000 0.493 453 K N 3.191 123.082 120.400 -0.849 0.000 2.473 453 K HA 0.270 4.567 4.320 -0.039 0.000 0.246 453 K C -2.164 174.315 176.600 -0.202 0.000 1.011 453 K CA -1.664 54.412 56.287 -0.351 0.000 0.984 453 K CB 1.810 34.182 32.500 -0.212 0.000 1.250 453 K HN 0.489 nan 8.250 nan 0.000 0.454 454 P HA -0.247 nan 4.420 nan 0.000 0.224 454 P C 0.588 177.914 177.300 0.043 0.000 1.142 454 P CA 1.255 64.338 63.100 -0.028 0.000 0.778 454 P CB 0.380 32.045 31.700 -0.059 0.000 0.764 455 E N 0.034 120.246 120.200 0.020 0.000 2.435 455 E HA -0.019 4.308 4.350 -0.039 0.000 0.195 455 E C 0.671 177.305 176.600 0.056 0.000 1.029 455 E CA 0.138 56.559 56.400 0.035 0.000 0.865 455 E CB -0.487 29.224 29.700 0.019 0.000 0.833 455 E HN 0.329 nan 8.360 nan 0.000 0.510 456 L N 1.582 122.855 121.223 0.083 0.000 2.292 456 L HA 0.151 4.468 4.340 -0.039 0.000 0.284 456 L C 1.003 177.923 176.870 0.084 0.000 1.065 456 L CA -0.718 54.169 54.840 0.079 0.000 0.806 456 L CB 1.048 43.143 42.059 0.061 0.000 1.175 456 L HN -0.062 nan 8.230 nan 0.000 0.431 457 L N 2.897 124.141 121.223 0.035 0.000 2.450 457 L HA -0.127 4.190 4.340 -0.039 0.000 0.224 457 L C 2.442 179.291 176.870 -0.034 0.000 1.149 457 L CA 1.347 56.198 54.840 0.019 0.000 0.816 457 L CB -0.907 41.154 42.059 0.004 0.000 0.932 457 L HN 0.827 nan 8.230 nan 0.000 0.449 458 A N -1.237 121.505 122.820 -0.130 0.000 2.070 458 A HA -0.106 4.191 4.320 -0.039 0.000 0.220 458 A C 1.747 179.016 177.584 -0.526 0.000 1.159 458 A CA 1.222 53.053 52.037 -0.343 0.000 0.656 458 A CB -0.710 17.996 19.000 -0.490 0.000 0.800 458 A HN 0.408 nan 8.150 nan 0.000 0.453 459 F N -0.739 119.215 119.950 0.007 0.000 2.641 459 F HA 0.235 4.740 4.527 -0.038 0.000 0.302 459 F C 1.151 177.101 175.800 0.251 0.000 1.098 459 F CA -0.204 57.845 58.000 0.082 0.000 1.318 459 F CB 0.361 39.395 39.000 0.057 0.000 1.035 459 F HN 0.090 nan 8.300 nan 0.000 0.551 460 Q N 0.670 120.637 119.800 0.278 0.000 2.194 460 Q HA 0.333 4.649 4.340 -0.039 0.000 0.245 460 Q C -0.054 176.005 176.000 0.098 0.000 0.993 460 Q CA -0.814 55.150 55.803 0.267 0.000 0.930 460 Q CB 1.460 30.257 28.738 0.098 0.000 1.238 460 Q HN 0.206 nan 8.270 nan 0.000 0.486 461 R N 2.242 122.528 120.500 -0.357 0.000 2.347 461 R HA 0.244 4.560 4.340 -0.039 0.000 0.304 461 R C -2.029 174.083 176.300 -0.312 0.000 1.072 461 R CA -1.063 54.623 56.100 -0.690 0.000 0.980 461 R CB 0.347 29.822 30.300 -1.376 0.000 0.986 461 R HN 0.319 nan 8.270 nan 0.000 0.448 462 P HA 0.044 nan 4.420 nan 0.000 0.274 462 P C -0.009 177.207 177.300 -0.140 0.000 1.231 462 P CA -0.267 62.754 63.100 -0.132 0.000 0.790 462 P CB 1.432 33.074 31.700 -0.096 0.000 0.951 463 T N -0.940 113.548 114.554 -0.111 0.000 3.129 463 T HA 0.211 4.538 4.350 -0.039 0.000 0.251 463 T C 1.035 175.683 174.700 -0.087 0.000 1.117 463 T CA 0.056 62.096 62.100 -0.099 0.000 1.034 463 T CB -0.697 68.123 68.868 -0.081 0.000 0.968 463 T HN 0.512 nan 8.240 nan 0.000 0.526 464 I N -3.180 117.336 120.570 -0.090 0.000 3.042 464 I HA 0.506 4.653 4.170 -0.039 0.000 0.310 464 I C -2.039 174.019 176.117 -0.098 0.000 1.117 464 I CA -3.219 58.029 61.300 -0.087 0.000 1.003 464 I CB 1.879 39.830 38.000 -0.083 0.000 1.228 464 I HN -0.395 nan 8.210 nan 0.000 0.443 465 P HA -0.243 nan 4.420 nan 0.000 0.219 465 P C 0.213 177.433 177.300 -0.133 0.000 1.161 465 P CA 1.634 64.667 63.100 -0.112 0.000 0.909 465 P CB 0.130 31.762 31.700 -0.113 0.000 0.793 466 R N 0.104 120.511 120.500 -0.155 0.000 2.534 466 R HA 0.256 4.573 4.340 -0.039 0.000 0.301 466 R C -0.010 176.198 176.300 -0.154 0.000 0.961 466 R CA -0.813 55.175 56.100 -0.186 0.000 0.871 466 R CB 0.677 30.803 30.300 -0.289 0.000 1.170 466 R HN -0.138 nan 8.270 nan 0.000 0.446 467 N N 4.483 123.128 118.700 -0.093 0.000 2.411 467 N HA -0.012 4.705 4.740 -0.039 0.000 0.261 467 N C -1.895 173.610 175.510 -0.007 0.000 1.248 467 N CA -1.130 51.900 53.050 -0.033 0.000 0.885 467 N CB 1.397 39.890 38.487 0.011 0.000 1.062 467 N HN 0.433 nan 8.380 nan 0.000 0.471 468 P HA -0.061 nan 4.420 nan 0.000 0.218 468 P C -0.418 176.916 177.300 0.057 0.000 1.149 468 P CA 1.362 64.449 63.100 -0.022 0.000 0.817 468 P CB 0.297 31.976 31.700 -0.035 0.000 0.785 469 K N 0.231 120.661 120.400 0.049 0.000 2.234 469 K HA 0.517 4.814 4.320 -0.039 0.000 0.282 469 K C 0.491 177.091 176.600 -0.001 0.000 1.039 469 K CA -0.428 55.870 56.287 0.019 0.000 0.928 469 K CB 1.123 33.607 32.500 -0.027 0.000 1.039 469 K HN -0.003 nan 8.250 nan 0.000 0.470 470 G N 1.652 110.371 108.800 -0.136 0.000 2.498 470 G HA2 0.606 4.543 3.960 -0.039 0.000 0.312 470 G HA3 0.606 4.543 3.960 -0.039 0.000 0.312 470 G C -1.888 173.004 174.900 -0.013 0.000 1.230 470 G CA -0.464 44.377 45.100 -0.432 0.000 0.968 470 G HN 0.425 nan 8.290 nan 0.000 0.481 471 F N 0.633 120.499 119.950 -0.140 0.000 2.518 471 F HA 0.761 5.265 4.527 -0.039 0.000 0.323 471 F C 0.399 176.158 175.800 -0.069 0.000 1.129 471 F CA 0.252 58.240 58.000 -0.020 0.000 0.920 471 F CB 1.953 40.851 39.000 -0.171 0.000 1.160 471 F HN 0.970 nan 8.300 nan 0.000 0.440 472 G N 3.372 111.638 108.800 -0.891 0.000 2.441 472 G HA2 0.259 4.195 3.960 -0.039 0.000 0.225 472 G HA3 0.259 4.195 3.960 -0.039 0.000 0.225 472 G C -2.357 171.518 174.900 -1.709 0.000 1.200 472 G CA -0.688 43.561 45.100 -1.417 0.000 0.947 472 G HN 0.365 nan 8.290 nan 0.000 0.484 473 Y N 0.097 119.659 120.300 -1.231 0.000 2.326 473 Y HA 0.504 5.030 4.550 -0.040 0.000 0.331 473 Y C 1.235 176.919 175.900 -0.361 0.000 0.962 473 Y CA -0.761 56.999 58.100 -0.567 0.000 1.167 473 Y CB 2.047 40.437 38.460 -0.116 0.000 1.148 473 Y HN 0.240 nan 8.280 nan 0.000 0.463 474 V N 1.183 121.113 119.914 0.026 0.000 2.358 474 V HA -0.173 3.924 4.120 -0.039 0.000 0.246 474 V C 1.302 177.426 176.094 0.050 0.000 1.047 474 V CA 2.291 64.687 62.300 0.160 0.000 1.035 474 V CB -0.481 31.404 31.823 0.103 0.000 0.658 474 V HN 0.910 nan 8.190 nan 0.000 0.452 475 T N -3.189 111.322 114.554 -0.071 0.000 3.315 475 T HA 0.241 4.568 4.350 -0.039 0.000 0.275 475 T C 0.677 175.399 174.700 0.037 0.000 1.598 475 T CA -0.372 61.533 62.100 -0.325 0.000 1.368 475 T CB -0.127 68.245 68.868 -0.826 0.000 1.079 475 T HN 0.192 nan 8.240 nan 0.000 0.703 476 F N 2.007 121.991 119.950 0.056 0.000 2.075 476 F HA 0.374 4.879 4.527 -0.038 0.000 0.297 476 F C 0.774 176.635 175.800 0.101 0.000 1.113 476 F CA 0.636 58.648 58.000 0.019 0.000 1.218 476 F CB 0.151 39.142 39.000 -0.014 0.000 0.984 476 F HN 0.414 nan 8.300 nan 0.000 0.472 477 M N -0.681 119.006 119.600 0.144 0.000 2.322 477 M HA 0.179 4.636 4.480 -0.039 0.000 0.285 477 M C -1.595 174.679 176.300 -0.043 0.000 1.119 477 M CA -0.657 54.532 55.300 -0.185 0.000 0.953 477 M CB 1.209 33.398 32.600 -0.686 0.000 1.701 477 M HN 0.079 nan 8.290 nan 0.000 0.479 478 H N 3.183 122.089 119.070 -0.274 0.000 2.732 478 H HA 0.242 4.776 4.556 -0.037 0.000 0.351 478 H C 0.592 175.728 175.328 -0.320 0.000 1.090 478 H CA 0.442 56.132 56.048 -0.597 0.000 1.431 478 H CB 1.021 30.385 29.762 -0.663 0.000 1.447 478 H HN 0.808 nan 8.280 nan 0.000 0.582 479 L N 2.950 123.910 121.223 -0.439 0.000 2.127 479 L HA -0.166 4.150 4.340 -0.039 0.000 0.211 479 L C 2.165 179.055 176.870 0.033 0.000 1.089 479 L CA 1.299 56.053 54.840 -0.143 0.000 0.757 479 L CB -0.267 41.701 42.059 -0.151 0.000 0.899 479 L HN 0.705 nan 8.230 nan 0.000 0.434 480 E N 0.446 120.803 120.200 0.262 0.000 2.209 480 E HA -0.203 4.124 4.350 -0.039 0.000 0.196 480 E C 2.094 178.733 176.600 0.066 0.000 0.993 480 E CA 1.199 57.691 56.400 0.154 0.000 0.819 480 E CB -0.059 29.685 29.700 0.074 0.000 0.745 480 E HN 0.408 nan 8.360 nan 0.000 0.477 481 A N 0.058 122.899 122.820 0.034 0.000 2.019 481 A HA -0.111 4.186 4.320 -0.039 0.000 0.219 481 A C 2.069 179.719 177.584 0.111 0.000 1.164 481 A CA 1.017 53.068 52.037 0.024 0.000 0.644 481 A CB -0.548 18.385 19.000 -0.112 0.000 0.805 481 A HN 0.338 nan 8.150 nan 0.000 0.449 482 L N -1.396 119.865 121.223 0.064 0.000 2.362 482 L HA -0.077 4.240 4.340 -0.039 0.000 0.219 482 L C 2.317 179.282 176.870 0.158 0.000 1.134 482 L CA 0.815 55.748 54.840 0.154 0.000 0.807 482 L CB -0.282 41.821 42.059 0.074 0.000 0.927 482 L HN 0.314 nan 8.230 nan 0.000 0.447 483 R N -0.755 119.810 120.500 0.107 0.000 2.317 483 R HA 0.017 4.334 4.340 -0.039 0.000 0.208 483 R C 1.615 177.952 176.300 0.061 0.000 0.914 483 R CA 0.153 56.296 56.100 0.073 0.000 1.060 483 R CB 0.200 30.531 30.300 0.052 0.000 1.015 483 R HN 0.394 nan 8.270 nan 0.000 0.498 484 Q N -0.497 119.358 119.800 0.092 0.000 2.378 484 Q HA 0.178 4.495 4.340 -0.039 0.000 0.229 484 Q C -0.051 175.962 176.000 0.023 0.000 0.882 484 Q CA 0.548 56.389 55.803 0.064 0.000 0.936 484 Q CB 0.873 29.662 28.738 0.085 0.000 1.092 484 Q HN 0.060 nan 8.270 nan 0.000 0.535 485 R N -0.955 119.549 120.500 0.007 0.000 2.764 485 R HA 0.371 4.687 4.340 -0.039 0.000 0.270 485 R C -0.955 175.201 176.300 -0.240 0.000 1.014 485 R CA -0.624 55.351 56.100 -0.208 0.000 0.904 485 R CB 1.288 31.285 30.300 -0.504 0.000 1.236 485 R HN -0.208 nan 8.270 nan 0.000 0.466 486 T N 2.308 116.689 114.554 -0.289 0.000 4.219 486 T HA 0.116 4.442 4.350 -0.039 0.000 0.263 486 T C 0.495 175.047 174.700 -0.247 0.000 1.217 486 T CA 0.297 62.281 62.100 -0.192 0.000 1.145 486 T CB -0.612 68.170 68.868 -0.142 0.000 1.298 486 T HN 0.328 nan 8.240 nan 0.000 0.999 487 F N 0.741 120.651 119.950 -0.068 0.000 2.416 487 F HA 0.225 4.728 4.527 -0.041 0.000 0.296 487 F C 1.109 176.821 175.800 -0.146 0.000 1.099 487 F CA 0.087 58.027 58.000 -0.100 0.000 1.427 487 F CB 0.333 39.263 39.000 -0.117 0.000 1.079 487 F HN 0.335 nan 8.300 nan 0.000 0.536 488 I N 1.674 122.264 120.570 0.034 0.000 2.321 488 I HA 0.238 4.385 4.170 -0.039 0.000 0.291 488 I C -0.204 175.898 176.117 -0.026 0.000 0.998 488 I CA -0.362 60.909 61.300 -0.047 0.000 1.227 488 I CB 0.964 38.946 38.000 -0.029 0.000 1.368 488 I HN -0.005 nan 8.210 nan 0.000 0.466 489 K N 4.918 125.299 120.400 -0.033 0.000 2.482 489 K HA 0.222 4.519 4.320 -0.039 0.000 0.251 489 K C -0.425 176.168 176.600 -0.012 0.000 0.936 489 K CA -0.394 55.880 56.287 -0.022 0.000 0.791 489 K CB 1.259 33.740 32.500 -0.031 0.000 1.213 489 K HN 0.505 nan 8.250 nan 0.000 0.428 490 D N 3.330 123.729 120.400 -0.002 0.000 2.708 490 D HA -0.204 4.413 4.640 -0.039 0.000 0.236 490 D C -0.438 175.872 176.300 0.017 0.000 1.146 490 D CA 1.819 55.823 54.000 0.006 0.000 0.662 490 D CB -1.075 39.726 40.800 0.001 0.000 1.059 490 D HN 0.917 nan 8.370 nan 0.000 0.428 491 D N -1.270 119.148 120.400 0.029 0.000 2.811 491 D HA -0.197 4.419 4.640 -0.039 0.000 0.231 491 D C -0.944 175.403 176.300 0.077 0.000 1.157 491 D CA 1.756 55.795 54.000 0.065 0.000 0.716 491 D CB -0.814 40.020 40.800 0.056 0.000 1.077 491 D HN 0.422 nan 8.370 nan 0.000 0.428 492 T N 0.067 114.630 114.554 0.016 0.000 2.893 492 T HA 0.598 4.925 4.350 -0.039 0.000 0.293 492 T C -0.594 174.022 174.700 -0.140 0.000 1.027 492 T CA -0.726 61.360 62.100 -0.024 0.000 0.988 492 T CB 1.839 70.696 68.868 -0.018 0.000 1.043 492 T HN 0.163 nan 8.240 nan 0.000 0.461 493 L N 3.369 124.444 121.223 -0.247 0.000 2.317 493 L HA 0.674 4.990 4.340 -0.039 0.000 0.281 493 L C -1.413 175.309 176.870 -0.247 0.000 1.024 493 L CA -0.649 53.969 54.840 -0.370 0.000 0.810 493 L CB 0.950 42.571 42.059 -0.729 0.000 1.240 493 L HN 0.586 nan 8.230 nan 0.000 0.427 494 L N 5.899 127.028 121.223 -0.157 0.000 2.298 494 L HA 0.569 4.886 4.340 -0.039 0.000 0.284 494 L C -0.984 175.852 176.870 -0.057 0.000 1.013 494 L CA -0.804 53.980 54.840 -0.094 0.000 0.824 494 L CB 1.704 43.740 42.059 -0.038 0.000 1.221 494 L HN 0.321 nan 8.230 nan 0.000 0.418 495 V N 3.946 123.841 119.914 -0.031 0.000 2.417 495 V HA 0.485 4.582 4.120 -0.039 0.000 0.291 495 V C -0.039 176.128 176.094 0.121 0.000 1.024 495 V CA -0.661 61.676 62.300 0.063 0.000 0.861 495 V CB 1.967 33.869 31.823 0.132 0.000 0.985 495 V HN 0.703 nan 8.190 nan 0.000 0.436 496 R N 3.194 123.750 120.500 0.093 0.000 2.514 496 R HA 0.713 5.030 4.340 -0.039 0.000 0.301 496 R C -1.294 175.059 176.300 0.089 0.000 0.962 496 R CA -0.338 55.800 56.100 0.065 0.000 0.882 496 R CB 1.547 31.875 30.300 0.047 0.000 1.143 496 R HN 0.774 nan 8.270 nan 0.000 0.452 497 C N 4.176 123.516 119.300 0.067 0.000 2.346 497 C HA 0.436 4.873 4.460 -0.039 0.000 0.326 497 C C -0.747 174.308 174.990 0.107 0.000 1.224 497 C CA -0.412 58.672 59.018 0.109 0.000 1.408 497 C CB 0.795 28.628 27.740 0.155 0.000 2.089 497 C HN 0.986 nan 8.230 nan 0.000 0.456 498 E N 4.573 124.852 120.200 0.132 0.000 2.145 498 E HA 0.650 4.977 4.350 -0.039 0.000 0.270 498 E C -1.329 175.374 176.600 0.172 0.000 0.906 498 E CA -0.392 56.090 56.400 0.135 0.000 0.761 498 E CB 1.584 31.346 29.700 0.105 0.000 1.116 498 E HN 0.621 nan 8.360 nan 0.000 0.408 499 V N 3.298 123.333 119.914 0.202 0.000 2.459 499 V HA 0.363 4.460 4.120 -0.039 0.000 0.295 499 V C -0.231 175.983 176.094 0.200 0.000 1.029 499 V CA -0.667 61.775 62.300 0.236 0.000 0.874 499 V CB 1.642 33.642 31.823 0.296 0.000 0.985 499 V HN 0.617 nan 8.190 nan 0.000 0.438 500 S N 3.233 119.037 115.700 0.175 0.000 2.640 500 S HA 0.573 5.020 4.470 -0.039 0.000 0.320 500 S C -0.029 174.601 174.600 0.050 0.000 1.097 500 S CA -0.381 57.881 58.200 0.103 0.000 1.092 500 S CB 0.962 64.203 63.200 0.069 0.000 0.988 500 S HN 0.832 nan 8.310 nan 0.000 0.470 501 T N 0.000 114.569 114.554 0.025 0.000 3.816 501 T HA 0.000 4.327 4.350 -0.039 0.000 0.228 501 T CA 0.000 62.037 62.100 -0.105 0.000 1.349 501 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658