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 1lb5_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 0.000 176.011 176.000 0.018 0.000 1.003 347 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 347 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 348 Q N -0.133 119.680 119.800 0.022 0.000 2.524 348 Q HA 0.401 4.536 4.340 -0.341 0.000 0.246 348 Q C 0.788 176.806 176.000 0.031 0.000 1.063 348 Q CA 0.492 56.312 55.803 0.029 0.000 0.945 348 Q CB 1.476 30.235 28.738 0.034 0.000 1.292 348 Q HN 1.190 nan 8.270 nan 0.000 0.518 349 C N 0.501 119.824 119.300 0.038 0.000 3.637 349 C HA 0.180 4.435 4.460 -0.341 0.000 0.439 349 C C -0.156 174.871 174.990 0.063 0.000 1.443 349 C CA -0.242 58.801 59.018 0.042 0.000 2.037 349 C CB 0.106 27.866 27.740 0.033 0.000 2.957 349 C HN 0.668 nan 8.230 nan 0.000 0.669 350 N N 1.830 120.573 118.700 0.072 0.000 2.513 350 N HA 0.370 4.906 4.740 -0.341 0.000 0.268 350 N C 0.110 175.688 175.510 0.113 0.000 1.180 350 N CA 0.611 53.721 53.050 0.099 0.000 0.948 350 N CB 0.786 39.331 38.487 0.098 0.000 1.083 350 N HN 0.552 nan 8.380 nan 0.000 0.455 351 G N 0.934 109.824 108.800 0.149 0.000 2.353 351 G HA2 0.577 4.332 3.960 -0.341 0.000 0.284 351 G HA3 0.577 4.332 3.960 -0.341 0.000 0.284 351 G C -0.270 174.739 174.900 0.181 0.000 1.172 351 G CA -0.418 44.785 45.100 0.172 0.000 0.854 351 G HN 0.511 nan 8.290 nan 0.000 0.485 352 I N 1.570 122.233 120.570 0.155 0.000 2.466 352 I HA 0.275 4.240 4.170 -0.341 0.000 0.289 352 I C -1.195 174.992 176.117 0.117 0.000 1.026 352 I CA -0.920 60.457 61.300 0.128 0.000 1.078 352 I CB 2.183 40.232 38.000 0.082 0.000 1.249 352 I HN 0.493 nan 8.210 nan 0.000 0.429 353 Y N 7.209 127.440 120.300 -0.114 0.000 2.377 353 Y HA 0.594 4.937 4.550 -0.344 0.000 0.339 353 Y C -0.851 174.934 175.900 -0.192 0.000 1.011 353 Y CA -0.975 56.954 58.100 -0.285 0.000 1.093 353 Y CB 1.243 39.142 38.460 -0.936 0.000 1.201 353 Y HN 0.281 nan 8.280 nan 0.000 0.455 354 I N 6.106 126.204 120.570 -0.785 0.000 2.328 354 I HA 0.053 4.018 4.170 -0.341 0.000 0.287 354 I C -1.043 174.672 176.117 -0.671 0.000 1.012 354 I CA -0.688 60.317 61.300 -0.490 0.000 1.195 354 I CB 0.682 38.513 38.000 -0.281 0.000 1.350 354 I HN 0.719 nan 8.210 nan 0.000 0.464 355 W N 8.291 129.302 121.300 -0.481 0.000 2.308 355 W HA 0.355 4.814 4.660 -0.335 0.000 0.311 355 W C -0.354 176.100 176.519 -0.109 0.000 1.088 355 W CA -1.413 55.798 57.345 -0.223 0.000 1.309 355 W CB 0.667 30.160 29.460 0.055 0.000 1.229 355 W HN 0.367 nan 8.180 nan 0.000 0.427 356 K N 7.633 128.092 120.400 0.098 0.000 2.267 356 K HA 0.326 4.441 4.320 -0.341 0.000 0.282 356 K C -0.374 176.155 176.600 -0.118 0.000 1.078 356 K CA -0.379 55.877 56.287 -0.051 0.000 0.903 356 K CB 1.046 33.552 32.500 0.010 0.000 1.111 356 K HN 0.373 nan 8.250 nan 0.000 0.475 357 I N 3.104 123.502 120.570 -0.286 0.000 2.307 357 I HA 0.159 4.125 4.170 -0.341 0.000 0.287 357 I C 0.847 177.001 176.117 0.061 0.000 1.054 357 I CA -0.474 60.708 61.300 -0.197 0.000 1.218 357 I CB 1.159 38.922 38.000 -0.394 0.000 1.398 357 I HN 0.641 nan 8.210 nan 0.000 0.475 358 G N 3.299 112.173 108.800 0.123 0.000 2.543 358 G HA2 0.203 3.958 3.960 -0.341 0.000 0.290 358 G HA3 0.203 3.958 3.960 -0.341 0.000 0.290 358 G C 0.300 175.310 174.900 0.183 0.000 1.310 358 G CA -0.563 44.619 45.100 0.138 0.000 1.025 358 G HN 0.780 nan 8.290 nan 0.000 0.502 359 N N -1.908 116.842 118.700 0.082 0.000 2.696 359 N HA -0.237 4.298 4.740 -0.341 0.000 0.249 359 N C 0.646 176.084 175.510 -0.119 0.000 1.090 359 N CA 0.795 53.816 53.050 -0.049 0.000 0.716 359 N CB -0.966 37.435 38.487 -0.144 0.000 1.020 359 N HN 0.395 nan 8.380 nan 0.000 0.548 360 F N 0.573 120.517 119.950 -0.010 0.000 2.161 360 F HA -0.046 4.296 4.527 -0.309 0.000 0.300 360 F C 2.421 178.217 175.800 -0.007 0.000 1.089 360 F CA 1.883 59.936 58.000 0.089 0.000 1.282 360 F CB -0.540 38.495 39.000 0.058 0.000 1.010 360 F HN 0.226 nan 8.300 nan 0.000 0.485 361 G N -0.194 108.633 108.800 0.045 0.000 2.469 361 G HA2 -0.342 3.413 3.960 -0.341 0.000 0.220 361 G HA3 -0.342 3.413 3.960 -0.341 0.000 0.220 361 G C 1.726 176.548 174.900 -0.129 0.000 1.136 361 G CA 0.959 46.049 45.100 -0.017 0.000 0.759 361 G HN 0.437 nan 8.290 nan 0.000 0.562 362 M N -0.428 119.036 119.600 -0.226 0.000 2.132 362 M HA -0.056 4.220 4.480 -0.341 0.000 0.263 362 M C 2.459 178.578 176.300 -0.301 0.000 1.065 362 M CA 1.270 56.408 55.300 -0.270 0.000 1.122 362 M CB -0.260 32.136 32.600 -0.340 0.000 1.365 362 M HN 0.259 nan 8.290 nan 0.000 0.411 363 H N 0.540 119.446 119.070 -0.272 0.000 2.353 363 H HA -0.118 4.418 4.556 -0.033 0.000 0.300 363 H C 2.193 177.319 175.328 -0.337 0.000 1.090 363 H CA 1.716 57.549 56.048 -0.357 0.000 1.327 363 H CB -0.792 28.597 29.762 -0.621 0.000 1.383 363 H HN 0.422 nan 8.280 nan 0.000 0.508 364 L N 0.644 121.708 121.223 -0.266 0.000 2.083 364 L HA -0.172 3.963 4.340 -0.341 0.000 0.209 364 L C 2.731 179.549 176.870 -0.087 0.000 1.083 364 L CA 1.231 55.975 54.840 -0.160 0.000 0.752 364 L CB -0.305 41.702 42.059 -0.087 0.000 0.899 364 L HN 0.190 nan 8.230 nan 0.000 0.433 365 K N -0.274 120.074 120.400 -0.087 0.000 2.057 365 K HA -0.208 3.908 4.320 -0.341 0.000 0.207 365 K C 2.262 178.833 176.600 -0.049 0.000 1.049 365 K CA 1.866 58.118 56.287 -0.058 0.000 0.931 365 K CB -0.181 32.282 32.500 -0.062 0.000 0.714 365 K HN 0.341 nan 8.250 nan 0.000 0.440 366 C N 1.201 120.467 119.300 -0.057 0.000 2.413 366 C HA -0.096 4.160 4.460 -0.341 0.000 0.276 366 C C 2.849 177.823 174.990 -0.026 0.000 1.236 366 C CA 0.765 59.762 59.018 -0.034 0.000 1.735 366 C CB -0.740 26.986 27.740 -0.023 0.000 2.031 366 C HN 0.619 nan 8.230 nan 0.000 0.474 367 Q N 1.044 120.821 119.800 -0.037 0.000 2.096 367 Q HA -0.214 3.921 4.340 -0.341 0.000 0.204 367 Q C 1.842 177.831 176.000 -0.018 0.000 0.982 367 Q CA 1.794 57.580 55.803 -0.028 0.000 0.850 367 Q CB -0.375 28.336 28.738 -0.045 0.000 0.901 367 Q HN 0.697 nan 8.270 nan 0.000 0.422 368 E N -0.054 120.133 120.200 -0.022 0.000 2.338 368 E HA -0.127 4.018 4.350 -0.341 0.000 0.197 368 E C 0.779 177.375 176.600 -0.007 0.000 1.007 368 E CA 0.593 56.985 56.400 -0.012 0.000 0.849 368 E CB 0.139 29.831 29.700 -0.012 0.000 0.774 368 E HN 0.448 nan 8.360 nan 0.000 0.506 369 E N 0.504 120.698 120.200 -0.010 0.000 2.451 369 E HA 0.032 4.177 4.350 -0.341 0.000 0.194 369 E C -0.670 175.929 176.600 -0.002 0.000 1.027 369 E CA -0.045 56.351 56.400 -0.006 0.000 0.914 369 E CB 0.322 30.016 29.700 -0.010 0.000 1.054 369 E HN 0.193 nan 8.360 nan 0.000 0.461 370 E N 1.078 121.278 120.200 0.000 0.000 2.513 370 E HA -0.166 3.979 4.350 -0.341 0.000 0.257 370 E C -0.508 176.096 176.600 0.007 0.000 1.098 370 E CA 0.478 56.881 56.400 0.006 0.000 0.752 370 E CB -0.716 28.990 29.700 0.009 0.000 1.324 370 E HN 0.030 nan 8.360 nan 0.000 0.403 371 K N 1.035 121.436 120.400 0.003 0.000 2.235 371 K HA 0.339 4.454 4.320 -0.341 0.000 0.266 371 K C -2.225 174.379 176.600 0.008 0.000 0.980 371 K CA -2.232 54.058 56.287 0.005 0.000 0.849 371 K CB 1.298 33.798 32.500 -0.000 0.000 1.098 371 K HN -0.045 nan 8.250 nan 0.000 0.445 372 P HA 0.088 nan 4.420 nan 0.000 0.269 372 P C -0.529 176.774 177.300 0.005 0.000 1.209 372 P CA -0.313 62.799 63.100 0.020 0.000 0.776 372 P CB 0.704 32.422 31.700 0.029 0.000 0.876 373 V N 3.561 123.471 119.914 -0.007 0.000 2.482 373 V HA 0.309 4.224 4.120 -0.341 0.000 0.295 373 V C -0.124 175.907 176.094 -0.105 0.000 1.026 373 V CA -0.542 61.729 62.300 -0.048 0.000 0.856 373 V CB 2.140 33.919 31.823 -0.073 0.000 1.001 373 V HN 0.283 nan 8.190 nan 0.000 0.424 374 V N 6.517 126.338 119.914 -0.155 0.000 2.567 374 V HA 0.568 4.484 4.120 -0.341 0.000 0.298 374 V C -0.587 175.396 176.094 -0.186 0.000 1.047 374 V CA -0.315 61.797 62.300 -0.314 0.000 0.880 374 V CB 1.949 33.523 31.823 -0.415 0.000 1.009 374 V HN 0.730 nan 8.190 nan 0.000 0.429 375 I N 3.842 124.318 120.570 -0.157 0.000 2.509 375 I HA 0.559 4.525 4.170 -0.341 0.000 0.293 375 I C -0.525 175.643 176.117 0.085 0.000 1.020 375 I CA -0.695 60.620 61.300 0.024 0.000 1.088 375 I CB 2.111 40.141 38.000 0.049 0.000 1.267 375 I HN 0.535 nan 8.210 nan 0.000 0.430 376 H N 3.095 122.259 119.070 0.155 0.000 2.472 376 H HA 0.361 4.711 4.556 -0.343 0.000 0.338 376 H C -0.150 175.143 175.328 -0.059 0.000 1.133 376 H CA -0.399 55.659 56.048 0.018 0.000 1.216 376 H CB 2.300 32.016 29.762 -0.077 0.000 1.497 376 H HN 0.681 nan 8.280 nan 0.000 0.500 377 S N 3.098 118.480 115.700 -0.531 0.000 2.632 377 S HA 0.355 4.621 4.470 -0.341 0.000 0.267 377 S C -2.481 171.926 174.600 -0.321 0.000 1.276 377 S CA -1.259 56.357 58.200 -0.973 0.000 0.998 377 S CB 1.126 63.216 63.200 -1.851 0.000 0.953 377 S HN 0.338 nan 8.310 nan 0.000 0.547 378 P HA 0.313 nan 4.420 nan 0.000 0.272 378 P C 0.126 177.352 177.300 -0.124 0.000 1.230 378 P CA -0.180 62.887 63.100 -0.054 0.000 0.788 378 P CB 0.080 31.820 31.700 0.068 0.000 0.949 379 G N 0.982 109.694 108.800 -0.147 0.000 2.442 379 G HA2 0.478 4.234 3.960 -0.341 0.000 0.249 379 G HA3 0.478 4.234 3.960 -0.341 0.000 0.249 379 G C -0.887 173.862 174.900 -0.253 0.000 1.263 379 G CA -0.152 44.779 45.100 -0.283 0.000 0.846 379 G HN 0.458 nan 8.290 nan 0.000 0.555 380 F N 0.225 119.892 119.950 -0.470 0.000 2.626 380 F HA 0.706 5.027 4.527 -0.343 0.000 0.311 380 F C -1.429 174.171 175.800 -0.333 0.000 1.088 380 F CA -2.250 55.498 58.000 -0.421 0.000 0.949 380 F CB 1.224 39.720 39.000 -0.840 0.000 1.322 380 F HN 0.391 nan 8.300 nan 0.000 0.461 381 Y N 0.190 120.582 120.300 0.154 0.000 2.352 381 Y HA 0.378 4.723 4.550 -0.340 0.000 0.326 381 Y C 1.580 177.630 175.900 0.251 0.000 1.166 381 Y CA -0.103 58.090 58.100 0.155 0.000 1.182 381 Y CB 2.134 40.713 38.460 0.197 0.000 1.216 381 Y HN 0.825 nan 8.280 nan 0.000 0.474 382 T N -1.591 113.184 114.554 0.368 0.000 3.129 382 T HA 0.513 4.658 4.350 -0.341 0.000 0.251 382 T C 0.614 175.463 174.700 0.250 0.000 1.117 382 T CA 0.450 62.745 62.100 0.325 0.000 1.034 382 T CB -0.476 68.586 68.868 0.323 0.000 0.968 382 T HN 0.962 nan 8.240 nan 0.000 0.526 383 G N 0.071 109.002 108.800 0.217 0.000 2.327 383 G HA2 0.404 4.159 3.960 -0.341 0.000 0.291 383 G HA3 0.404 4.159 3.960 -0.341 0.000 0.291 383 G C -2.080 172.752 174.900 -0.113 0.000 1.290 383 G CA -0.982 44.160 45.100 0.070 0.000 0.857 383 G HN 0.292 nan 8.290 nan 0.000 0.520 384 K N 1.557 121.805 120.400 -0.253 0.000 2.705 384 K HA 0.448 4.564 4.320 -0.341 0.000 0.238 384 K C -2.156 174.168 176.600 -0.460 0.000 0.996 384 K CA -1.198 54.733 56.287 -0.593 0.000 1.007 384 K CB 1.418 33.693 32.500 -0.377 0.000 1.206 384 K HN 0.558 nan 8.250 nan 0.000 0.488 385 P HA 0.452 nan 4.420 nan 0.000 0.274 385 P C -0.317 176.751 177.300 -0.387 0.000 1.237 385 P CA -0.271 62.361 63.100 -0.779 0.000 0.793 385 P CB 1.494 33.006 31.700 -0.313 0.000 0.977 386 G N -0.261 108.408 108.800 -0.219 0.000 2.576 386 G HA2 0.448 4.204 3.960 -0.341 0.000 0.290 386 G HA3 0.448 4.204 3.960 -0.341 0.000 0.290 386 G C -1.874 173.150 174.900 0.207 0.000 1.442 386 G CA -0.755 44.374 45.100 0.049 0.000 0.792 386 G HN 0.341 nan 8.290 nan 0.000 0.491 387 Y N 0.321 120.751 120.300 0.215 0.000 2.301 387 Y HA 0.508 4.853 4.550 -0.342 0.000 0.328 387 Y C 0.992 176.902 175.900 0.015 0.000 1.242 387 Y CA -0.005 58.182 58.100 0.146 0.000 1.323 387 Y CB 1.275 39.739 38.460 0.007 0.000 1.266 387 Y HN 0.374 nan 8.280 nan 0.000 0.527 388 K N 3.455 123.852 120.400 -0.005 0.000 2.213 388 K HA 0.637 4.752 4.320 -0.341 0.000 0.270 388 K C -1.558 174.780 176.600 -0.436 0.000 1.002 388 K CA -0.219 55.748 56.287 -0.535 0.000 0.868 388 K CB 0.410 32.497 32.500 -0.687 0.000 1.093 388 K HN 0.685 nan 8.250 nan 0.000 0.454 389 L N 2.729 123.489 121.223 -0.770 0.000 2.322 389 L HA 0.683 4.818 4.340 -0.341 0.000 0.252 389 L C -0.780 175.466 176.870 -1.039 0.000 1.055 389 L CA -1.230 53.143 54.840 -0.778 0.000 0.849 389 L CB 1.987 43.587 42.059 -0.765 0.000 1.446 389 L HN 0.894 nan 8.230 nan 0.000 0.416 390 C N -0.916 118.026 119.300 -0.596 0.000 3.239 390 C HA 0.758 5.013 4.460 -0.341 0.000 0.317 390 C C -0.717 174.221 174.990 -0.087 0.000 1.310 390 C CA -0.980 57.825 59.018 -0.355 0.000 1.371 390 C CB 1.416 29.011 27.740 -0.242 0.000 1.714 390 C HN 0.808 nan 8.230 nan 0.000 0.473 391 M N 1.812 121.357 119.600 -0.092 0.000 2.705 391 M HA 0.629 4.905 4.480 -0.341 0.000 0.311 391 M C -0.297 175.979 176.300 -0.040 0.000 1.214 391 M CA -0.444 54.856 55.300 0.000 0.000 0.920 391 M CB 2.074 34.683 32.600 0.015 0.000 1.687 391 M HN 0.866 nan 8.290 nan 0.000 0.481 392 R N 1.964 122.561 120.500 0.161 0.000 2.502 392 R HA 0.679 4.814 4.340 -0.341 0.000 0.300 392 R C -2.272 174.212 176.300 0.306 0.000 0.984 392 R CA -0.510 55.613 56.100 0.039 0.000 0.882 392 R CB 1.428 31.752 30.300 0.039 0.000 1.180 392 R HN 0.821 nan 8.270 nan 0.000 0.444 393 L N 3.994 125.377 121.223 0.266 0.000 2.346 393 L HA 0.567 4.703 4.340 -0.341 0.000 0.276 393 L C -1.423 175.525 176.870 0.130 0.000 1.006 393 L CA -0.750 54.245 54.840 0.258 0.000 0.817 393 L CB 1.532 43.703 42.059 0.187 0.000 1.272 393 L HN 0.814 nan 8.230 nan 0.000 0.421 394 H N 4.490 123.609 119.070 0.082 0.000 2.569 394 H HA 0.547 4.901 4.556 -0.336 0.000 0.357 394 H C -0.925 174.424 175.328 0.034 0.000 1.153 394 H CA -0.510 55.577 56.048 0.064 0.000 1.193 394 H CB 2.099 31.936 29.762 0.125 0.000 1.602 394 H HN 0.441 nan 8.280 nan 0.000 0.523 395 L N 3.139 124.437 121.223 0.124 0.000 2.337 395 L HA 0.252 4.388 4.340 -0.341 0.000 0.269 395 L C -0.322 176.594 176.870 0.077 0.000 1.018 395 L CA -0.828 54.045 54.840 0.054 0.000 0.876 395 L CB 0.801 42.840 42.059 -0.034 0.000 1.236 395 L HN 0.452 nan 8.230 nan 0.000 0.436 396 Q N 2.499 122.358 119.800 0.099 0.000 2.395 396 Q HA 0.257 4.392 4.340 -0.341 0.000 0.271 396 Q C 0.068 176.098 176.000 0.049 0.000 1.026 396 Q CA -0.045 55.814 55.803 0.093 0.000 0.900 396 Q CB 1.461 30.259 28.738 0.100 0.000 1.266 396 Q HN 0.497 nan 8.270 nan 0.000 0.430 397 L N 3.948 125.201 121.223 0.050 0.000 2.492 397 L HA -0.047 4.088 4.340 -0.341 0.000 0.280 397 L C -0.974 175.913 176.870 0.029 0.000 1.240 397 L CA -0.973 53.887 54.840 0.033 0.000 0.831 397 L CB -0.136 41.944 42.059 0.036 0.000 1.100 397 L HN 0.497 nan 8.230 nan 0.000 0.505 398 P HA -0.097 nan 4.420 nan 0.000 0.226 398 P C 0.924 178.248 177.300 0.039 0.000 1.153 398 P CA 1.126 64.242 63.100 0.025 0.000 0.777 398 P CB 0.015 31.727 31.700 0.020 0.000 0.794 399 T N -4.280 110.295 114.554 0.036 0.000 3.069 399 T HA 0.438 4.583 4.350 -0.341 0.000 0.252 399 T C 0.957 175.682 174.700 0.042 0.000 1.053 399 T CA -0.282 61.840 62.100 0.037 0.000 0.964 399 T CB -0.495 68.390 68.868 0.029 0.000 1.005 399 T HN 0.047 nan 8.240 nan 0.000 0.532 400 A N 2.063 124.911 122.820 0.047 0.000 2.537 400 A HA 0.250 4.365 4.320 -0.341 0.000 0.260 400 A C 0.473 178.088 177.584 0.052 0.000 1.082 400 A CA -0.240 51.827 52.037 0.049 0.000 0.765 400 A CB -0.327 18.707 19.000 0.058 0.000 1.019 400 A HN 0.661 nan 8.150 nan 0.000 0.507 401 Q N 2.212 122.036 119.800 0.040 0.000 2.289 401 Q HA 0.296 4.431 4.340 -0.341 0.000 0.273 401 Q C 0.512 176.531 176.000 0.031 0.000 1.029 401 Q CA 0.219 56.043 55.803 0.036 0.000 0.896 401 Q CB 0.091 28.845 28.738 0.027 0.000 1.182 401 Q HN 0.826 nan 8.270 nan 0.000 0.385 402 R N 1.085 121.604 120.500 0.032 0.000 3.489 402 R HA -0.183 3.952 4.340 -0.341 0.000 0.489 402 R C -0.065 176.234 176.300 -0.001 0.000 0.770 402 R CA 0.939 57.047 56.100 0.013 0.000 1.404 402 R CB -2.746 27.555 30.300 0.002 0.000 2.091 402 R HN 0.880 nan 8.270 nan 0.000 0.456 403 C N -3.060 116.264 119.300 0.039 0.000 3.809 403 C HA 0.707 4.963 4.460 -0.341 0.000 0.342 403 C C 0.686 175.779 174.990 0.173 0.000 2.837 403 C CA -0.474 58.577 59.018 0.055 0.000 1.561 403 C CB -0.308 27.434 27.740 0.004 0.000 3.062 403 C HN 0.485 nan 8.230 nan 0.000 0.382 404 A N 1.631 124.555 122.820 0.173 0.000 2.546 404 A HA 0.454 4.570 4.320 -0.341 0.000 0.243 404 A C 0.943 178.590 177.584 0.106 0.000 1.063 404 A CA 1.322 53.441 52.037 0.137 0.000 0.757 404 A CB -0.482 18.592 19.000 0.124 0.000 0.991 404 A HN 1.137 nan 8.150 nan 0.000 0.503 405 N N -1.024 117.668 118.700 -0.014 0.000 2.714 405 N HA -0.212 4.324 4.740 -0.341 0.000 0.250 405 N C -0.989 174.206 175.510 -0.526 0.000 1.117 405 N CA 1.307 54.219 53.050 -0.229 0.000 0.719 405 N CB -1.616 36.729 38.487 -0.236 0.000 1.081 405 N HN 0.709 nan 8.380 nan 0.000 0.557 406 Y N 0.134 120.276 120.300 -0.263 0.000 2.457 406 Y HA 0.566 4.911 4.550 -0.341 0.000 0.333 406 Y C 0.789 176.632 175.900 -0.094 0.000 1.119 406 Y CA -0.829 57.140 58.100 -0.218 0.000 1.143 406 Y CB 0.972 39.376 38.460 -0.093 0.000 1.230 406 Y HN -0.057 nan 8.280 nan 0.000 0.469 407 I N 2.533 123.170 120.570 0.112 0.000 2.342 407 I HA 0.219 4.184 4.170 -0.341 0.000 0.291 407 I C -0.356 175.872 176.117 0.185 0.000 1.010 407 I CA -0.043 61.331 61.300 0.123 0.000 1.308 407 I CB 0.875 38.927 38.000 0.087 0.000 1.400 407 I HN 0.498 nan 8.210 nan 0.000 0.488 408 S N 6.792 122.569 115.700 0.128 0.000 2.501 408 S HA 0.705 4.970 4.470 -0.341 0.000 0.301 408 S C -0.793 173.726 174.600 -0.135 0.000 1.096 408 S CA -0.545 57.638 58.200 -0.029 0.000 1.063 408 S CB 1.992 65.165 63.200 -0.045 0.000 1.042 408 S HN 0.369 nan 8.310 nan 0.000 0.494 409 L N 3.238 124.152 121.223 -0.516 0.000 2.470 409 L HA 0.725 4.860 4.340 -0.341 0.000 0.268 409 L C -2.029 174.427 176.870 -0.690 0.000 0.964 409 L CA -0.293 54.272 54.840 -0.458 0.000 0.839 409 L CB 0.778 42.458 42.059 -0.632 0.000 1.276 409 L HN 0.636 nan 8.230 nan 0.000 0.403 410 F N 3.535 123.537 119.950 0.086 0.000 2.603 410 F HA 0.785 5.105 4.527 -0.345 0.000 0.317 410 F C -0.319 175.540 175.800 0.099 0.000 1.066 410 F CA -1.067 56.968 58.000 0.058 0.000 0.941 410 F CB 2.204 41.244 39.000 0.067 0.000 1.291 410 F HN 0.090 nan 8.300 nan 0.000 0.472 411 V N 1.304 121.349 119.914 0.218 0.000 2.555 411 V HA 0.460 4.375 4.120 -0.341 0.000 0.302 411 V C -0.731 175.319 176.094 -0.073 0.000 1.038 411 V CA -0.686 61.685 62.300 0.120 0.000 0.887 411 V CB 1.733 33.611 31.823 0.091 0.000 0.991 411 V HN 0.699 nan 8.190 nan 0.000 0.434 412 H N 1.613 120.642 119.070 -0.070 0.000 2.600 412 H HA 0.435 4.787 4.556 -0.340 0.000 0.357 412 H C -0.205 175.013 175.328 -0.183 0.000 1.106 412 H CA -0.499 55.477 56.048 -0.122 0.000 1.193 412 H CB 2.485 32.203 29.762 -0.073 0.000 1.594 412 H HN 0.758 nan 8.280 nan 0.000 0.526 413 T N 0.805 115.311 114.554 -0.080 0.000 2.904 413 T HA 0.578 4.723 4.350 -0.341 0.000 0.290 413 T C 0.385 175.059 174.700 -0.043 0.000 1.018 413 T CA -0.670 61.396 62.100 -0.057 0.000 1.075 413 T CB 1.097 69.996 68.868 0.052 0.000 0.986 413 T HN 0.434 nan 8.240 nan 0.000 0.523 414 M N 0.811 120.381 119.600 -0.051 0.000 2.667 414 M HA 0.343 4.619 4.480 -0.341 0.000 0.286 414 M C -0.506 175.772 176.300 -0.036 0.000 1.270 414 M CA -0.962 54.285 55.300 -0.089 0.000 0.826 414 M CB 2.590 35.080 32.600 -0.184 0.000 1.743 414 M HN 0.600 nan 8.290 nan 0.000 0.460 415 Q N 0.862 120.623 119.800 -0.064 0.000 2.293 415 Q HA 0.450 4.585 4.340 -0.341 0.000 0.263 415 Q C -0.069 175.926 176.000 -0.008 0.000 1.002 415 Q CA -0.239 55.541 55.803 -0.037 0.000 0.910 415 Q CB 0.977 29.675 28.738 -0.067 0.000 1.185 415 Q HN 0.814 nan 8.270 nan 0.000 0.401 416 G N 1.146 109.999 108.800 0.088 0.000 2.511 416 G HA2 0.205 3.961 3.960 -0.341 0.000 0.318 416 G HA3 0.205 3.961 3.960 -0.341 0.000 0.318 416 G C 0.392 175.359 174.900 0.111 0.000 1.210 416 G CA -0.622 44.582 45.100 0.172 0.000 0.969 416 G HN 0.797 nan 8.290 nan 0.000 0.484 417 E N -0.854 119.342 120.200 -0.007 0.000 2.347 417 E HA -0.101 4.045 4.350 -0.341 0.000 0.196 417 E C 0.295 176.617 176.600 -0.463 0.000 1.008 417 E CA 1.031 57.228 56.400 -0.339 0.000 0.852 417 E CB -0.158 29.198 29.700 -0.573 0.000 0.783 417 E HN 0.652 nan 8.360 nan 0.000 0.505 418 Y N 0.788 121.108 120.300 0.034 0.000 2.485 418 Y HA 0.168 4.513 4.550 -0.342 0.000 0.260 418 Y C 0.974 176.895 175.900 0.034 0.000 1.173 418 Y CA -0.423 57.645 58.100 -0.053 0.000 1.252 418 Y CB 0.386 38.797 38.460 -0.081 0.000 1.123 418 Y HN -0.070 nan 8.280 nan 0.000 0.524 419 D N 0.392 120.929 120.400 0.228 0.000 2.172 419 D HA -0.226 4.209 4.640 -0.341 0.000 0.196 419 D C 2.182 178.723 176.300 0.400 0.000 0.999 419 D CA 2.091 56.327 54.000 0.392 0.000 0.856 419 D CB -0.317 40.674 40.800 0.318 0.000 0.934 419 D HN 0.387 nan 8.370 nan 0.000 0.453 420 S N -1.106 114.739 115.700 0.242 0.000 2.507 420 S HA -0.123 4.142 4.470 -0.341 0.000 0.235 420 S C 1.335 176.167 174.600 0.387 0.000 0.988 420 S CA 0.694 59.056 58.200 0.269 0.000 0.944 420 S CB -0.498 62.819 63.200 0.194 0.000 0.762 420 S HN 0.495 nan 8.310 nan 0.000 0.526 421 H N -0.025 119.116 119.070 0.119 0.000 2.542 421 H HA 0.460 4.811 4.556 -0.341 0.000 0.283 421 H C -0.311 175.007 175.328 -0.017 0.000 1.059 421 H CA -0.454 55.627 56.048 0.055 0.000 1.162 421 H CB 0.366 30.156 29.762 0.047 0.000 1.539 421 H HN 0.316 nan 8.280 nan 0.000 0.543 422 L N 2.110 123.375 121.223 0.070 0.000 2.333 422 L HA 0.419 4.555 4.340 -0.341 0.000 0.269 422 L C -2.215 174.517 176.870 -0.230 0.000 1.010 422 L CA -2.183 52.519 54.840 -0.229 0.000 0.818 422 L CB 1.794 43.418 42.059 -0.725 0.000 1.306 422 L HN -0.033 nan 8.230 nan 0.000 0.430 423 P HA 0.243 nan 4.420 nan 0.000 0.279 423 P C -1.756 175.377 177.300 -0.279 0.000 1.252 423 P CA -0.412 62.621 63.100 -0.112 0.000 0.811 423 P CB 0.831 32.495 31.700 -0.059 0.000 1.035 424 W N 0.959 122.353 121.300 0.157 0.000 3.138 424 W HA 0.341 4.795 4.660 -0.342 0.000 0.331 424 W C -1.865 174.711 176.519 0.095 0.000 1.166 424 W CA -1.344 56.103 57.345 0.170 0.000 1.212 424 W CB 0.926 30.484 29.460 0.163 0.000 1.399 424 W HN 0.312 nan 8.180 nan 0.000 0.514 425 P HA 0.165 nan 4.420 nan 0.000 0.274 425 P C -0.793 176.639 177.300 0.220 0.000 1.256 425 P CA -0.329 63.018 63.100 0.412 0.000 0.795 425 P CB 0.854 32.725 31.700 0.285 0.000 1.038 426 F N 0.921 120.920 119.950 0.082 0.000 2.529 426 F HA 0.115 4.439 4.527 -0.339 0.000 0.365 426 F C 0.183 175.822 175.800 -0.269 0.000 1.102 426 F CA 0.504 58.345 58.000 -0.265 0.000 1.271 426 F CB 0.505 39.265 39.000 -0.400 0.000 1.120 426 F HN 0.212 nan 8.300 nan 0.000 0.579 427 Q N 4.320 123.372 119.800 -1.246 0.000 2.347 427 Q HA 0.684 4.819 4.340 -0.341 0.000 0.271 427 Q C -0.349 174.899 176.000 -1.253 0.000 1.064 427 Q CA -0.740 54.499 55.803 -0.940 0.000 0.800 427 Q CB 2.281 30.728 28.738 -0.485 0.000 1.304 427 Q HN 1.094 nan 8.270 nan 0.000 0.438 428 G N 0.547 108.910 108.800 -0.729 0.000 2.350 428 G HA2 0.147 3.903 3.960 -0.341 0.000 0.282 428 G HA3 0.147 3.903 3.960 -0.341 0.000 0.282 428 G C -1.136 173.738 174.900 -0.043 0.000 1.314 428 G CA -0.284 44.587 45.100 -0.382 0.000 0.915 428 G HN 0.646 nan 8.290 nan 0.000 0.499 429 T N -1.800 112.814 114.554 0.100 0.000 2.912 429 T HA 0.798 4.944 4.350 -0.341 0.000 0.288 429 T C -0.456 174.383 174.700 0.233 0.000 1.030 429 T CA -0.738 61.455 62.100 0.155 0.000 1.020 429 T CB 1.926 70.856 68.868 0.104 0.000 1.056 429 T HN 0.840 nan 8.240 nan 0.000 0.480 430 I N 1.527 122.239 120.570 0.236 0.000 2.478 430 I HA 0.435 4.401 4.170 -0.341 0.000 0.287 430 I C -0.091 176.162 176.117 0.227 0.000 1.042 430 I CA -0.872 60.568 61.300 0.233 0.000 1.067 430 I CB 2.188 40.336 38.000 0.247 0.000 1.233 430 I HN 0.608 nan 8.210 nan 0.000 0.431 431 R N 7.371 127.987 120.500 0.194 0.000 2.229 431 R HA 0.611 4.746 4.340 -0.341 0.000 0.332 431 R C -1.553 174.856 176.300 0.182 0.000 0.989 431 R CA -0.490 55.717 56.100 0.178 0.000 0.842 431 R CB 0.805 31.188 30.300 0.139 0.000 1.119 431 R HN 0.618 nan 8.270 nan 0.000 0.456 432 L N 4.438 125.786 121.223 0.207 0.000 2.272 432 L HA 0.459 4.594 4.340 -0.341 0.000 0.289 432 L C -0.541 176.489 176.870 0.265 0.000 1.032 432 L CA -0.523 54.425 54.840 0.180 0.000 0.810 432 L CB 2.075 44.185 42.059 0.085 0.000 1.205 432 L HN 0.702 nan 8.230 nan 0.000 0.422 433 T N 3.819 118.498 114.554 0.208 0.000 2.921 433 T HA 0.514 4.660 4.350 -0.341 0.000 0.297 433 T C -0.259 174.558 174.700 0.196 0.000 1.013 433 T CA -0.378 61.862 62.100 0.235 0.000 0.990 433 T CB 1.955 70.913 68.868 0.150 0.000 1.023 433 T HN 0.276 nan 8.240 nan 0.000 0.447 434 I N 3.612 124.326 120.570 0.240 0.000 2.297 434 I HA 0.284 4.250 4.170 -0.341 0.000 0.291 434 I C -0.137 176.091 176.117 0.185 0.000 1.033 434 I CA -0.714 60.660 61.300 0.122 0.000 1.253 434 I CB 0.810 38.814 38.000 0.007 0.000 1.396 434 I HN 0.401 nan 8.210 nan 0.000 0.476 435 L N 5.777 127.097 121.223 0.163 0.000 2.410 435 L HA 0.125 4.260 4.340 -0.341 0.000 0.273 435 L C 0.271 177.298 176.870 0.261 0.000 1.152 435 L CA -0.186 54.762 54.840 0.181 0.000 0.855 435 L CB 0.296 42.400 42.059 0.074 0.000 1.129 435 L HN 0.533 nan 8.230 nan 0.000 0.463 436 D N 3.104 123.599 120.400 0.159 0.000 2.325 436 D HA 0.056 4.491 4.640 -0.341 0.000 0.251 436 D C 0.103 176.322 176.300 -0.135 0.000 1.196 436 D CA 0.080 53.981 54.000 -0.165 0.000 0.866 436 D CB 0.985 41.634 40.800 -0.253 0.000 1.101 436 D HN 0.443 nan 8.370 nan 0.000 0.476 437 Q N 2.097 121.797 119.800 -0.167 0.000 2.211 437 Q HA 0.119 4.254 4.340 -0.341 0.000 0.231 437 Q C 0.326 176.249 176.000 -0.128 0.000 0.865 437 Q CA -0.335 55.403 55.803 -0.109 0.000 0.997 437 Q CB 0.558 29.251 28.738 -0.075 0.000 1.101 437 Q HN 0.391 nan 8.270 nan 0.000 0.468 438 S N 0.595 116.191 115.700 -0.172 0.000 2.617 438 S HA 0.036 4.301 4.470 -0.341 0.000 0.259 438 S C 0.129 174.672 174.600 -0.096 0.000 1.301 438 S CA -0.548 57.563 58.200 -0.148 0.000 0.984 438 S CB 0.663 63.752 63.200 -0.185 0.000 0.954 438 S HN 0.227 nan 8.310 nan 0.000 0.572 439 E N 0.808 120.960 120.200 -0.080 0.000 2.485 439 E HA 0.176 4.321 4.350 -0.341 0.000 0.266 439 E C 1.411 177.981 176.600 -0.050 0.000 1.137 439 E CA 0.601 56.967 56.400 -0.057 0.000 1.010 439 E CB -0.051 29.620 29.700 -0.049 0.000 0.986 439 E HN 0.656 nan 8.360 nan 0.000 0.460 440 A N 2.393 125.190 122.820 -0.038 0.000 1.915 440 A HA -0.150 3.965 4.320 -0.341 0.000 0.220 440 A C -0.752 176.814 177.584 -0.031 0.000 1.198 440 A CA 1.403 53.421 52.037 -0.031 0.000 0.647 440 A CB -2.150 16.835 19.000 -0.024 0.000 0.825 440 A HN 0.679 nan 8.150 nan 0.000 0.456 441 P HA 0.224 nan 4.420 nan 0.000 0.272 441 P C 0.216 177.496 177.300 -0.033 0.000 1.243 441 P CA 0.417 63.499 63.100 -0.029 0.000 0.803 441 P CB -0.126 31.556 31.700 -0.030 0.000 0.974 442 V N -1.920 117.977 119.914 -0.029 0.000 2.931 442 V HA -0.060 3.856 4.120 -0.341 0.000 0.290 442 V C 0.448 176.518 176.094 -0.040 0.000 1.315 442 V CA 0.364 62.647 62.300 -0.028 0.000 1.393 442 V CB -0.860 30.949 31.823 -0.023 0.000 0.887 442 V HN 0.453 nan 8.190 nan 0.000 0.520 443 R N 3.154 123.632 120.500 -0.037 0.000 2.803 443 R HA 0.619 4.754 4.340 -0.341 0.000 0.276 443 R C -0.753 175.530 176.300 -0.028 0.000 0.978 443 R CA -0.768 55.302 56.100 -0.051 0.000 0.939 443 R CB 2.122 32.391 30.300 -0.051 0.000 1.179 443 R HN 0.909 nan 8.270 nan 0.000 0.472 444 Q N 2.446 122.229 119.800 -0.028 0.000 2.347 444 Q HA 0.261 4.396 4.340 -0.341 0.000 0.265 444 Q C -1.133 174.935 176.000 0.114 0.000 1.024 444 Q CA -0.657 55.161 55.803 0.026 0.000 0.731 444 Q CB 1.066 29.820 28.738 0.027 0.000 1.245 444 Q HN 0.510 nan 8.270 nan 0.000 0.472 445 N N 1.564 120.341 118.700 0.129 0.000 2.408 445 N HA 0.142 4.678 4.740 -0.341 0.000 0.260 445 N C -0.822 174.810 175.510 0.202 0.000 1.242 445 N CA -0.146 53.047 53.050 0.239 0.000 0.959 445 N CB 0.618 39.196 38.487 0.151 0.000 1.201 445 N HN 0.552 nan 8.380 nan 0.000 0.511 446 H N 0.929 120.056 119.070 0.096 0.000 2.595 446 H HA 0.182 4.535 4.556 -0.338 0.000 0.313 446 H C -0.719 174.554 175.328 -0.092 0.000 1.023 446 H CA -0.278 55.712 56.048 -0.096 0.000 1.218 446 H CB 0.631 30.213 29.762 -0.301 0.000 1.403 446 H HN 0.670 nan 8.280 nan 0.000 0.477 447 E N 4.417 124.471 120.200 -0.242 0.000 2.433 447 E HA 0.365 4.510 4.350 -0.341 0.000 0.278 447 E C -1.313 175.183 176.600 -0.173 0.000 0.976 447 E CA -0.844 55.527 56.400 -0.049 0.000 0.793 447 E CB 2.406 32.142 29.700 0.060 0.000 1.311 447 E HN 0.477 nan 8.360 nan 0.000 0.460 448 E N 1.020 121.213 120.200 -0.011 0.000 2.367 448 E HA 0.578 4.724 4.350 -0.341 0.000 0.273 448 E C -0.506 176.167 176.600 0.122 0.000 0.903 448 E CA -0.778 55.584 56.400 -0.065 0.000 0.764 448 E CB 2.189 31.652 29.700 -0.394 0.000 1.252 448 E HN 0.481 nan 8.360 nan 0.000 0.446 449 I N 2.264 122.927 120.570 0.154 0.000 2.466 449 I HA 0.394 4.359 4.170 -0.341 0.000 0.289 449 I C -0.053 176.222 176.117 0.263 0.000 1.026 449 I CA -0.765 60.651 61.300 0.195 0.000 1.078 449 I CB 1.255 39.332 38.000 0.129 0.000 1.249 449 I HN 0.296 nan 8.210 nan 0.000 0.429 450 M N 3.521 123.305 119.600 0.307 0.000 2.456 450 M HA 0.607 4.882 4.480 -0.341 0.000 0.324 450 M C -1.411 175.044 176.300 0.258 0.000 1.124 450 M CA -0.811 54.689 55.300 0.333 0.000 0.959 450 M CB 2.134 34.994 32.600 0.433 0.000 1.692 450 M HN 0.270 nan 8.290 nan 0.000 0.444 451 D N 2.434 122.955 120.400 0.201 0.000 2.198 451 D HA 0.503 4.938 4.640 -0.341 0.000 0.245 451 D C -0.304 175.956 176.300 -0.067 0.000 1.079 451 D CA 0.013 54.048 54.000 0.059 0.000 0.854 451 D CB 2.010 42.823 40.800 0.022 0.000 1.148 451 D HN 0.813 nan 8.370 nan 0.000 0.456 452 A N 2.906 125.540 122.820 -0.311 0.000 2.462 452 A HA 0.125 4.240 4.320 -0.341 0.000 0.243 452 A C 0.302 177.393 177.584 -0.821 0.000 1.076 452 A CA -0.011 51.399 52.037 -1.045 0.000 0.773 452 A CB 0.328 18.639 19.000 -1.147 0.000 1.010 452 A HN 0.413 nan 8.150 nan 0.000 0.493 453 K N 3.703 123.545 120.400 -0.929 0.000 2.354 453 K HA 0.255 4.371 4.320 -0.341 0.000 0.257 453 K C -1.952 174.522 176.600 -0.210 0.000 1.062 453 K CA -1.741 54.326 56.287 -0.367 0.000 0.971 453 K CB 1.560 33.945 32.500 -0.191 0.000 1.305 453 K HN 0.509 nan 8.250 nan 0.000 0.449 454 P HA -0.236 nan 4.420 nan 0.000 0.223 454 P C 0.622 177.945 177.300 0.038 0.000 1.144 454 P CA 1.239 64.314 63.100 -0.042 0.000 0.783 454 P CB 0.360 32.015 31.700 -0.075 0.000 0.771 455 E N 0.028 120.240 120.200 0.019 0.000 2.435 455 E HA -0.017 4.128 4.350 -0.341 0.000 0.195 455 E C 0.656 177.289 176.600 0.055 0.000 1.029 455 E CA 0.137 56.558 56.400 0.035 0.000 0.865 455 E CB -0.482 29.230 29.700 0.020 0.000 0.833 455 E HN 0.324 nan 8.360 nan 0.000 0.510 456 L N 1.561 122.836 121.223 0.086 0.000 2.334 456 L HA 0.232 4.367 4.340 -0.341 0.000 0.277 456 L C 1.632 178.541 176.870 0.065 0.000 1.075 456 L CA -0.577 54.309 54.840 0.076 0.000 0.804 456 L CB 1.258 43.360 42.059 0.072 0.000 1.174 456 L HN -0.052 nan 8.230 nan 0.000 0.438 457 L N 2.280 123.511 121.223 0.013 0.000 2.265 457 L HA -0.185 3.950 4.340 -0.341 0.000 0.215 457 L C 2.561 179.390 176.870 -0.070 0.000 1.117 457 L CA 1.006 55.841 54.840 -0.009 0.000 0.782 457 L CB -0.508 41.538 42.059 -0.021 0.000 0.914 457 L HN 0.895 nan 8.230 nan 0.000 0.441 458 A N -0.010 122.704 122.820 -0.176 0.000 2.019 458 A HA -0.155 3.961 4.320 -0.341 0.000 0.219 458 A C 1.678 178.931 177.584 -0.552 0.000 1.164 458 A CA 1.367 53.156 52.037 -0.414 0.000 0.644 458 A CB -0.610 18.029 19.000 -0.603 0.000 0.805 458 A HN 0.420 nan 8.150 nan 0.000 0.449 459 F N -0.540 119.398 119.950 -0.021 0.000 2.645 459 F HA 0.231 4.554 4.527 -0.340 0.000 0.300 459 F C 1.129 177.065 175.800 0.226 0.000 1.115 459 F CA -0.136 57.904 58.000 0.067 0.000 1.355 459 F CB 0.295 39.319 39.000 0.040 0.000 1.026 459 F HN 0.105 nan 8.300 nan 0.000 0.536 460 Q N 0.623 120.571 119.800 0.245 0.000 2.195 460 Q HA 0.349 4.485 4.340 -0.341 0.000 0.250 460 Q C -0.116 175.921 176.000 0.062 0.000 0.988 460 Q CA -0.847 55.096 55.803 0.233 0.000 0.911 460 Q CB 1.568 30.353 28.738 0.078 0.000 1.258 460 Q HN 0.220 nan 8.270 nan 0.000 0.475 461 R N 2.111 122.386 120.500 -0.375 0.000 2.340 461 R HA 0.287 4.422 4.340 -0.341 0.000 0.300 461 R C -2.051 174.050 176.300 -0.331 0.000 1.069 461 R CA -1.135 54.539 56.100 -0.710 0.000 0.984 461 R CB 0.391 29.823 30.300 -1.446 0.000 1.003 461 R HN 0.328 nan 8.270 nan 0.000 0.459 462 P HA 0.058 nan 4.420 nan 0.000 0.276 462 P C 0.014 177.226 177.300 -0.146 0.000 1.244 462 P CA -0.292 62.724 63.100 -0.141 0.000 0.801 462 P CB 1.359 33.001 31.700 -0.097 0.000 1.006 463 T N -1.460 113.026 114.554 -0.112 0.000 3.129 463 T HA 0.222 4.367 4.350 -0.341 0.000 0.251 463 T C 1.008 175.658 174.700 -0.085 0.000 1.117 463 T CA 0.076 62.117 62.100 -0.099 0.000 1.034 463 T CB -0.717 68.103 68.868 -0.080 0.000 0.968 463 T HN 0.509 nan 8.240 nan 0.000 0.526 464 I N -3.210 117.309 120.570 -0.084 0.000 2.934 464 I HA 0.509 4.474 4.170 -0.341 0.000 0.306 464 I C -2.091 173.974 176.117 -0.087 0.000 1.110 464 I CA -3.226 58.027 61.300 -0.078 0.000 1.019 464 I CB 1.908 39.864 38.000 -0.072 0.000 1.227 464 I HN -0.402 nan 8.210 nan 0.000 0.434 465 P HA -0.239 nan 4.420 nan 0.000 0.219 465 P C 0.200 177.434 177.300 -0.110 0.000 1.158 465 P CA 1.608 64.650 63.100 -0.096 0.000 0.895 465 P CB 0.117 31.760 31.700 -0.096 0.000 0.792 466 R N 0.203 120.634 120.500 -0.116 0.000 2.437 466 R HA 0.255 4.390 4.340 -0.341 0.000 0.310 466 R C -0.124 176.129 176.300 -0.079 0.000 0.955 466 R CA -0.802 55.226 56.100 -0.121 0.000 0.851 466 R CB 0.594 30.783 30.300 -0.185 0.000 1.161 466 R HN -0.162 nan 8.270 nan 0.000 0.446 467 N N 4.813 123.495 118.700 -0.030 0.000 2.440 467 N HA 0.015 4.550 4.740 -0.341 0.000 0.265 467 N C -1.909 173.654 175.510 0.090 0.000 1.239 467 N CA -1.415 51.640 53.050 0.009 0.000 0.909 467 N CB 1.443 39.931 38.487 0.000 0.000 1.066 467 N HN 0.431 nan 8.380 nan 0.000 0.474 468 P HA -0.072 nan 4.420 nan 0.000 0.217 468 P C -0.405 176.959 177.300 0.107 0.000 1.150 468 P CA 1.415 64.537 63.100 0.037 0.000 0.832 468 P CB 0.286 31.981 31.700 -0.009 0.000 0.787 469 K N 0.265 120.685 120.400 0.034 0.000 2.201 469 K HA 0.505 4.621 4.320 -0.341 0.000 0.278 469 K C 0.551 177.000 176.600 -0.252 0.000 1.027 469 K CA -0.427 55.822 56.287 -0.064 0.000 0.909 469 K CB 1.216 33.664 32.500 -0.086 0.000 1.062 469 K HN 0.025 nan 8.250 nan 0.000 0.465 470 G N 1.533 110.030 108.800 -0.505 0.000 3.013 470 G HA2 0.659 4.414 3.960 -0.341 0.000 0.278 470 G HA3 0.659 4.414 3.960 -0.341 0.000 0.278 470 G C -1.822 172.887 174.900 -0.319 0.000 1.353 470 G CA -0.429 44.096 45.100 -0.958 0.000 1.043 470 G HN 0.424 nan 8.290 nan 0.000 0.523 471 F N -0.411 119.320 119.950 -0.365 0.000 2.561 471 F HA 0.714 5.036 4.527 -0.341 0.000 0.313 471 F C 0.305 176.158 175.800 0.088 0.000 1.126 471 F CA 0.313 58.242 58.000 -0.118 0.000 0.918 471 F CB 1.965 40.852 39.000 -0.190 0.000 1.199 471 F HN 1.045 nan 8.300 nan 0.000 0.444 472 G N 2.989 111.590 108.800 -0.331 0.000 2.392 472 G HA2 0.281 4.036 3.960 -0.341 0.000 0.260 472 G HA3 0.281 4.036 3.960 -0.341 0.000 0.260 472 G C -2.403 172.044 174.900 -0.756 0.000 1.226 472 G CA -0.705 44.128 45.100 -0.444 0.000 0.913 472 G HN 0.394 nan 8.290 nan 0.000 0.483 473 Y N 0.020 120.017 120.300 -0.506 0.000 2.328 473 Y HA 0.500 4.844 4.550 -0.342 0.000 0.336 473 Y C 1.244 176.884 175.900 -0.433 0.000 0.960 473 Y CA -0.711 57.212 58.100 -0.296 0.000 1.134 473 Y CB 2.157 40.633 38.460 0.027 0.000 1.166 473 Y HN 0.235 nan 8.280 nan 0.000 0.464 474 V N 1.248 121.117 119.914 -0.076 0.000 2.548 474 V HA -0.141 3.775 4.120 -0.341 0.000 0.249 474 V C 1.125 177.179 176.094 -0.067 0.000 1.055 474 V CA 2.131 64.421 62.300 -0.017 0.000 1.065 474 V CB -0.421 31.429 31.823 0.046 0.000 0.681 474 V HN 0.913 nan 8.190 nan 0.000 0.462 475 T N -3.383 111.102 114.554 -0.115 0.000 3.390 475 T HA 0.281 4.426 4.350 -0.341 0.000 0.315 475 T C 0.511 175.212 174.700 0.002 0.000 1.799 475 T CA -0.392 61.490 62.100 -0.363 0.000 1.553 475 T CB 0.101 68.402 68.868 -0.945 0.000 1.002 475 T HN 0.144 nan 8.240 nan 0.000 0.715 476 F N 2.285 122.251 119.950 0.026 0.000 2.060 476 F HA 0.401 4.723 4.527 -0.342 0.000 0.295 476 F C 0.745 176.568 175.800 0.039 0.000 1.120 476 F CA 0.571 58.567 58.000 -0.007 0.000 1.205 476 F CB 0.166 39.124 39.000 -0.070 0.000 0.986 476 F HN 0.447 nan 8.300 nan 0.000 0.470 477 M N -0.601 119.024 119.600 0.042 0.000 2.322 477 M HA 0.201 4.476 4.480 -0.341 0.000 0.285 477 M C -1.600 174.545 176.300 -0.259 0.000 1.119 477 M CA -0.673 54.413 55.300 -0.357 0.000 0.953 477 M CB 1.231 33.341 32.600 -0.817 0.000 1.701 477 M HN 0.103 nan 8.290 nan 0.000 0.479 478 H N 3.262 121.986 119.070 -0.577 0.000 2.764 478 H HA 0.243 4.596 4.556 -0.338 0.000 0.341 478 H C 0.564 175.627 175.328 -0.442 0.000 1.072 478 H CA 0.423 55.930 56.048 -0.902 0.000 1.444 478 H CB 1.022 30.253 29.762 -0.886 0.000 1.458 478 H HN 0.831 nan 8.280 nan 0.000 0.572 479 L N 3.015 123.927 121.223 -0.519 0.000 2.187 479 L HA -0.167 3.968 4.340 -0.341 0.000 0.213 479 L C 2.314 179.191 176.870 0.013 0.000 1.100 479 L CA 1.508 56.238 54.840 -0.183 0.000 0.765 479 L CB -0.278 41.670 42.059 -0.184 0.000 0.904 479 L HN 0.782 nan 8.230 nan 0.000 0.437 480 E N 0.239 120.587 120.200 0.247 0.000 2.265 480 E HA -0.217 3.928 4.350 -0.341 0.000 0.196 480 E C 2.145 178.774 176.600 0.048 0.000 0.996 480 E CA 0.857 57.334 56.400 0.129 0.000 0.832 480 E CB 0.076 29.803 29.700 0.045 0.000 0.756 480 E HN 0.500 nan 8.360 nan 0.000 0.491 481 A N 0.567 123.393 122.820 0.010 0.000 2.067 481 A HA -0.084 4.032 4.320 -0.341 0.000 0.219 481 A C 2.002 179.646 177.584 0.100 0.000 1.158 481 A CA 0.568 52.610 52.037 0.008 0.000 0.661 481 A CB -0.360 18.567 19.000 -0.122 0.000 0.801 481 A HN 0.288 nan 8.150 nan 0.000 0.452 482 L N -1.023 120.233 121.223 0.056 0.000 2.362 482 L HA -0.073 4.063 4.340 -0.341 0.000 0.219 482 L C 2.031 179.006 176.870 0.176 0.000 1.134 482 L CA 0.548 55.480 54.840 0.154 0.000 0.807 482 L CB -0.253 41.857 42.059 0.085 0.000 0.927 482 L HN 0.251 nan 8.230 nan 0.000 0.447 483 R N -0.415 120.154 120.500 0.115 0.000 2.334 483 R HA 0.081 4.216 4.340 -0.341 0.000 0.216 483 R C 1.581 177.920 176.300 0.065 0.000 0.905 483 R CA 0.201 56.347 56.100 0.078 0.000 1.064 483 R CB 0.071 30.402 30.300 0.053 0.000 1.046 483 R HN 0.487 nan 8.270 nan 0.000 0.508 484 Q N -0.111 119.748 119.800 0.098 0.000 2.354 484 Q HA 0.101 4.237 4.340 -0.341 0.000 0.203 484 Q C 0.116 176.132 176.000 0.026 0.000 0.933 484 Q CA 0.840 56.686 55.803 0.071 0.000 0.901 484 Q CB 0.466 29.263 28.738 0.099 0.000 1.007 484 Q HN -0.030 nan 8.270 nan 0.000 0.495 485 R N -1.270 119.234 120.500 0.007 0.000 2.831 485 R HA 0.292 4.428 4.340 -0.341 0.000 0.266 485 R C -0.968 175.176 176.300 -0.260 0.000 1.051 485 R CA -0.459 55.499 56.100 -0.235 0.000 0.943 485 R CB 1.073 31.005 30.300 -0.614 0.000 1.228 485 R HN -0.240 nan 8.270 nan 0.000 0.467 486 T N 2.059 116.408 114.554 -0.342 0.000 4.098 486 T HA 0.183 4.328 4.350 -0.341 0.000 0.291 486 T C 0.406 174.941 174.700 -0.274 0.000 1.440 486 T CA 0.188 62.155 62.100 -0.222 0.000 1.164 486 T CB -0.567 68.203 68.868 -0.162 0.000 1.313 486 T HN 0.295 nan 8.240 nan 0.000 0.951 487 F N 0.699 120.607 119.950 -0.070 0.000 2.367 487 F HA 0.295 4.616 4.527 -0.345 0.000 0.298 487 F C 1.121 176.827 175.800 -0.157 0.000 1.094 487 F CA 0.219 58.155 58.000 -0.107 0.000 1.409 487 F CB 0.153 39.081 39.000 -0.120 0.000 1.064 487 F HN 0.332 nan 8.300 nan 0.000 0.528 488 I N 0.947 121.531 120.570 0.023 0.000 2.321 488 I HA 0.261 4.226 4.170 -0.341 0.000 0.291 488 I C -0.370 175.729 176.117 -0.030 0.000 0.998 488 I CA -0.611 60.658 61.300 -0.051 0.000 1.227 488 I CB 1.378 39.371 38.000 -0.011 0.000 1.368 488 I HN -0.204 nan 8.210 nan 0.000 0.466 489 K N 5.458 125.834 120.400 -0.039 0.000 2.443 489 K HA 0.296 4.411 4.320 -0.341 0.000 0.252 489 K C -0.629 175.961 176.600 -0.016 0.000 0.933 489 K CA -0.354 55.915 56.287 -0.029 0.000 0.792 489 K CB 1.004 33.480 32.500 -0.040 0.000 1.185 489 K HN 0.512 nan 8.250 nan 0.000 0.425 490 D N 3.528 123.925 120.400 -0.006 0.000 2.751 490 D HA -0.223 4.213 4.640 -0.341 0.000 0.233 490 D C -0.558 175.751 176.300 0.016 0.000 1.149 490 D CA 1.627 55.628 54.000 0.003 0.000 0.682 490 D CB -0.804 39.995 40.800 -0.002 0.000 1.068 490 D HN 0.929 nan 8.370 nan 0.000 0.429 491 D N -1.525 118.893 120.400 0.029 0.000 2.945 491 D HA -0.176 4.259 4.640 -0.341 0.000 0.225 491 D C -0.928 175.422 176.300 0.084 0.000 1.158 491 D CA 1.754 55.794 54.000 0.066 0.000 0.805 491 D CB -0.764 40.068 40.800 0.053 0.000 1.098 491 D HN 0.412 nan 8.370 nan 0.000 0.426 492 T N 0.029 114.595 114.554 0.020 0.000 2.886 492 T HA 0.603 4.748 4.350 -0.341 0.000 0.292 492 T C -0.501 174.106 174.700 -0.155 0.000 1.012 492 T CA -0.731 61.355 62.100 -0.024 0.000 0.982 492 T CB 1.982 70.835 68.868 -0.024 0.000 1.018 492 T HN 0.163 nan 8.240 nan 0.000 0.451 493 L N 3.381 124.427 121.223 -0.295 0.000 2.317 493 L HA 0.655 4.790 4.340 -0.341 0.000 0.281 493 L C -1.359 175.329 176.870 -0.303 0.000 1.024 493 L CA -0.646 53.923 54.840 -0.453 0.000 0.810 493 L CB 0.807 42.293 42.059 -0.954 0.000 1.240 493 L HN 0.591 nan 8.230 nan 0.000 0.427 494 L N 6.088 127.193 121.223 -0.197 0.000 2.280 494 L HA 0.546 4.682 4.340 -0.341 0.000 0.287 494 L C -0.928 175.886 176.870 -0.093 0.000 1.023 494 L CA -0.803 53.959 54.840 -0.130 0.000 0.819 494 L CB 1.631 43.650 42.059 -0.065 0.000 1.212 494 L HN 0.326 nan 8.230 nan 0.000 0.420 495 V N 4.164 124.033 119.914 -0.076 0.000 2.357 495 V HA 0.421 4.336 4.120 -0.341 0.000 0.284 495 V C 0.059 176.209 176.094 0.093 0.000 1.018 495 V CA -0.624 61.692 62.300 0.025 0.000 0.841 495 V CB 1.771 33.638 31.823 0.073 0.000 0.991 495 V HN 0.694 nan 8.190 nan 0.000 0.437 496 R N 3.504 124.051 120.500 0.077 0.000 2.346 496 R HA 0.648 4.783 4.340 -0.341 0.000 0.311 496 R C -1.014 175.348 176.300 0.104 0.000 0.983 496 R CA -0.306 55.832 56.100 0.063 0.000 0.880 496 R CB 1.290 31.622 30.300 0.052 0.000 1.100 496 R HN 0.751 nan 8.270 nan 0.000 0.453 497 C N 4.611 123.972 119.300 0.102 0.000 2.344 497 C HA 0.404 4.659 4.460 -0.341 0.000 0.326 497 C C -0.641 174.444 174.990 0.159 0.000 1.201 497 C CA -0.449 58.661 59.018 0.153 0.000 1.410 497 C CB 0.613 28.475 27.740 0.203 0.000 2.070 497 C HN 0.963 nan 8.230 nan 0.000 0.445 498 E N 4.588 124.885 120.200 0.161 0.000 2.145 498 E HA 0.615 4.760 4.350 -0.341 0.000 0.270 498 E C -1.248 175.460 176.600 0.181 0.000 0.906 498 E CA -0.359 56.135 56.400 0.157 0.000 0.761 498 E CB 1.531 31.305 29.700 0.124 0.000 1.116 498 E HN 0.628 nan 8.360 nan 0.000 0.408 499 V N 3.352 123.386 119.914 0.200 0.000 2.435 499 V HA 0.343 4.259 4.120 -0.341 0.000 0.290 499 V C -0.164 176.055 176.094 0.209 0.000 1.030 499 V CA -0.611 61.821 62.300 0.221 0.000 0.881 499 V CB 1.600 33.562 31.823 0.231 0.000 0.983 499 V HN 0.614 nan 8.190 nan 0.000 0.445 500 S N 3.359 119.183 115.700 0.207 0.000 2.596 500 S HA 0.522 4.787 4.470 -0.341 0.000 0.318 500 S C 0.030 174.694 174.600 0.107 0.000 1.097 500 S CA -0.418 57.865 58.200 0.139 0.000 1.080 500 S CB 1.142 64.399 63.200 0.094 0.000 0.991 500 S HN 0.807 nan 8.310 nan 0.000 0.471 501 T N 0.000 114.598 114.554 0.073 0.000 3.816 501 T HA 0.000 4.145 4.350 -0.341 0.000 0.228 501 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 501 T CB 0.000 68.883 68.868 0.025 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658