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 3d8f_1_A DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQLSYHX XXXXXXXXXX DATA SEQUENCE XXXXKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GRDSGRERDF DATA SEQUENCE AYVARDKLTQ MLKCHVFRCE APAKNIATSL HEICSKIMAE LE 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 366 G HA2 0.000 nan 3.960 nan 0.000 0.244 366 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 366 G C 0.000 174.875 174.900 -0.042 0.000 0.946 366 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 367 I N 2.091 122.631 120.570 -0.049 0.000 3.051 367 I HA 0.076 4.247 4.170 0.002 0.000 0.290 367 I C 0.276 176.334 176.117 -0.098 0.000 1.166 367 I CA 0.599 61.862 61.300 -0.061 0.000 1.479 367 I CB -1.427 36.537 38.000 -0.059 0.000 1.505 367 I HN 0.232 nan 8.210 nan 0.000 0.654 368 K N 5.218 125.566 120.400 -0.088 0.000 2.234 368 K HA 0.452 4.773 4.320 0.002 0.000 0.277 368 K C -0.424 176.057 176.600 -0.197 0.000 1.038 368 K CA -0.391 55.792 56.287 -0.172 0.000 0.888 368 K CB 1.904 34.394 32.500 -0.017 0.000 1.091 368 K HN 0.586 nan 8.250 nan 0.000 0.467 369 C N 4.537 123.529 119.300 -0.513 0.000 2.547 369 C HA 0.723 5.184 4.460 0.002 0.000 0.313 369 C C -1.680 172.947 174.990 -0.605 0.000 1.191 369 C CA -0.745 58.080 59.018 -0.321 0.000 1.474 369 C CB -0.118 27.512 27.740 -0.184 0.000 2.081 369 C HN 0.793 nan 8.230 nan 0.000 0.476 370 F N 3.994 123.881 119.950 -0.106 0.000 2.547 370 F HA 0.632 5.160 4.527 0.002 0.000 0.316 370 F C 0.557 176.318 175.800 -0.066 0.000 1.121 370 F CA -0.455 57.485 58.000 -0.100 0.000 0.911 370 F CB 1.544 40.452 39.000 -0.153 0.000 1.179 370 F HN 0.866 nan 8.300 nan 0.000 0.443 371 A N 3.125 126.013 122.820 0.114 0.000 2.444 371 A HA 0.638 4.959 4.320 0.002 0.000 0.273 371 A C -0.307 177.348 177.584 0.118 0.000 1.136 371 A CA -0.260 51.830 52.037 0.088 0.000 0.799 371 A CB -0.210 18.823 19.000 0.056 0.000 1.081 371 A HN 0.922 nan 8.150 nan 0.000 0.509 372 V N 0.646 120.634 119.914 0.123 0.000 3.102 372 V HA 0.819 4.940 4.120 0.002 0.000 0.312 372 V C -0.305 175.911 176.094 0.203 0.000 1.135 372 V CA -1.222 61.183 62.300 0.174 0.000 1.022 372 V CB 1.835 33.764 31.823 0.176 0.000 1.056 372 V HN 0.955 nan 8.190 nan 0.000 0.436 373 R N 1.018 121.668 120.500 0.250 0.000 2.599 373 R HA 0.634 4.975 4.340 0.002 0.000 0.295 373 R C -0.414 176.052 176.300 0.278 0.000 0.963 373 R CA -0.215 56.017 56.100 0.220 0.000 0.883 373 R CB 1.989 32.371 30.300 0.136 0.000 1.171 373 R HN 1.047 nan 8.270 nan 0.000 0.450 374 S N 4.106 119.933 115.700 0.212 0.000 2.499 374 S HA 0.200 4.671 4.470 0.002 0.000 0.275 374 S C 1.041 175.595 174.600 -0.077 0.000 1.257 374 S CA -0.569 57.621 58.200 -0.016 0.000 1.050 374 S CB 0.570 63.772 63.200 0.004 0.000 0.937 374 S HN 0.666 nan 8.310 nan 0.000 0.490 375 L N 4.714 125.830 121.223 -0.179 0.000 2.513 375 L HA 0.408 4.749 4.340 0.002 0.000 0.222 375 L C 1.366 178.150 176.870 -0.143 0.000 1.096 375 L CA 0.300 55.071 54.840 -0.116 0.000 0.857 375 L CB -0.676 41.329 42.059 -0.089 0.000 1.026 375 L HN 0.946 nan 8.230 nan 0.000 0.469 376 G N -0.393 108.296 108.800 -0.185 0.000 2.316 376 G HA2 -0.053 3.909 3.960 0.002 0.000 0.349 376 G HA3 -0.053 3.909 3.960 0.002 0.000 0.349 376 G C -2.088 172.731 174.900 -0.135 0.000 1.274 376 G CA -0.307 44.691 45.100 -0.170 0.000 1.018 376 G HN 0.135 nan 8.290 nan 0.000 0.486 377 W N -1.434 119.706 121.300 -0.266 0.000 3.042 377 W HA 0.761 5.422 4.660 0.001 0.000 0.342 377 W C -1.473 174.886 176.519 -0.267 0.000 1.240 377 W CA -1.101 56.020 57.345 -0.374 0.000 1.166 377 W CB 1.219 30.296 29.460 -0.639 0.000 1.469 377 W HN 0.976 nan 8.180 nan 0.000 0.579 378 V N 1.319 121.308 119.914 0.124 0.000 2.668 378 V HA 0.136 4.257 4.120 0.002 0.000 0.304 378 V C -0.028 176.194 176.094 0.214 0.000 1.071 378 V CA -0.822 61.501 62.300 0.038 0.000 0.894 378 V CB 1.522 33.310 31.823 -0.058 0.000 1.008 378 V HN 0.644 nan 8.190 nan 0.000 0.425 379 E N 4.684 125.049 120.200 0.274 0.000 2.452 379 E HA 0.251 4.602 4.350 0.002 0.000 0.261 379 E C -0.819 175.825 176.600 0.074 0.000 0.987 379 E CA 0.195 56.723 56.400 0.214 0.000 0.926 379 E CB 0.588 30.405 29.700 0.196 0.000 0.934 379 E HN 0.584 nan 8.360 nan 0.000 0.452 380 M N 2.550 122.171 119.600 0.035 0.000 2.591 380 M HA 0.266 4.747 4.480 0.002 0.000 0.306 380 M C -0.017 176.286 176.300 0.006 0.000 1.190 380 M CA -0.952 54.354 55.300 0.010 0.000 0.889 380 M CB 2.188 34.785 32.600 -0.005 0.000 1.728 380 M HN 0.600 nan 8.290 nan 0.000 0.458 381 T N -2.850 111.706 114.554 0.003 0.000 2.862 381 T HA 0.334 4.686 4.350 0.002 0.000 0.276 381 T C 0.735 175.434 174.700 -0.002 0.000 0.974 381 T CA -0.642 61.459 62.100 0.001 0.000 0.966 381 T CB 1.453 70.321 68.868 0.001 0.000 1.072 381 T HN 0.606 nan 8.240 nan 0.000 0.538 382 E N 0.435 120.633 120.200 -0.002 0.000 2.112 382 E HA -0.091 4.260 4.350 0.002 0.000 0.190 382 E C 2.238 178.834 176.600 -0.006 0.000 0.979 382 E CA 0.867 57.264 56.400 -0.004 0.000 0.814 382 E CB -0.019 29.679 29.700 -0.003 0.000 0.762 382 E HN 0.838 nan 8.360 nan 0.000 0.460 383 E N 0.678 120.875 120.200 -0.005 0.000 2.150 383 E HA -0.190 4.161 4.350 0.002 0.000 0.193 383 E C 1.689 178.285 176.600 -0.007 0.000 0.985 383 E CA 0.711 57.108 56.400 -0.006 0.000 0.814 383 E CB -0.389 29.308 29.700 -0.004 0.000 0.752 383 E HN 0.279 nan 8.360 nan 0.000 0.466 384 E N 0.560 120.756 120.200 -0.007 0.000 2.209 384 E HA -0.061 4.290 4.350 0.002 0.000 0.196 384 E C 1.835 178.428 176.600 -0.011 0.000 0.993 384 E CA 0.710 57.105 56.400 -0.008 0.000 0.819 384 E CB 0.016 29.711 29.700 -0.008 0.000 0.745 384 E HN 0.260 nan 8.360 nan 0.000 0.477 385 L N -0.043 121.173 121.223 -0.012 0.000 2.607 385 L HA 0.254 4.595 4.340 0.002 0.000 0.228 385 L C 0.692 177.550 176.870 -0.019 0.000 1.123 385 L CA -0.575 54.255 54.840 -0.017 0.000 0.890 385 L CB 0.138 42.188 42.059 -0.015 0.000 1.103 385 L HN -0.000 nan 8.230 nan 0.000 0.468 386 A N 1.332 124.143 122.820 -0.015 0.000 2.511 386 A HA 0.312 4.634 4.320 0.002 0.000 0.242 386 A C -2.200 175.373 177.584 -0.018 0.000 1.069 386 A CA -0.852 51.176 52.037 -0.015 0.000 0.763 386 A CB -0.458 18.535 19.000 -0.011 0.000 1.001 386 A HN -0.043 nan 8.150 nan 0.000 0.498 387 P HA 0.266 nan 4.420 nan 0.000 0.269 387 P C 0.914 178.204 177.300 -0.017 0.000 1.209 387 P CA 1.340 64.425 63.100 -0.024 0.000 0.776 387 P CB 0.509 32.195 31.700 -0.025 0.000 0.876 388 G N 1.884 110.674 108.800 -0.017 0.000 2.379 388 G HA2 -0.292 3.669 3.960 0.002 0.000 0.297 388 G HA3 -0.292 3.669 3.960 0.002 0.000 0.297 388 G C 0.902 175.797 174.900 -0.009 0.000 1.004 388 G CA 0.093 45.187 45.100 -0.011 0.000 0.921 388 G HN 0.589 nan 8.290 nan 0.000 0.511 389 R N -0.773 119.721 120.500 -0.011 0.000 2.539 389 R HA 0.240 4.581 4.340 0.002 0.000 0.342 389 R C 2.044 178.338 176.300 -0.011 0.000 0.941 389 R CA 0.934 57.028 56.100 -0.009 0.000 1.146 389 R CB -0.056 30.239 30.300 -0.009 0.000 1.541 389 R HN 0.476 nan 8.270 nan 0.000 0.525 390 S N -0.512 115.179 115.700 -0.015 0.000 2.310 390 S HA -0.058 4.414 4.470 0.002 0.000 0.205 390 S C 1.834 176.424 174.600 -0.016 0.000 1.020 390 S CA 1.660 59.849 58.200 -0.020 0.000 0.939 390 S CB -0.247 62.935 63.200 -0.031 0.000 0.919 390 S HN 0.196 nan 8.310 nan 0.000 0.501 391 S N 0.697 116.388 115.700 -0.016 0.000 2.378 391 S HA -0.152 4.319 4.470 0.002 0.000 0.229 391 S C 1.912 176.514 174.600 0.003 0.000 1.052 391 S CA 2.103 60.301 58.200 -0.004 0.000 1.084 391 S CB -1.099 62.102 63.200 0.002 0.000 0.950 391 S HN 0.464 nan 8.310 nan 0.000 0.440 392 V N 2.439 122.354 119.914 0.001 0.000 2.231 392 V HA -0.252 3.869 4.120 0.002 0.000 0.250 392 V C 2.939 179.032 176.094 -0.001 0.000 1.058 392 V CA 2.187 64.488 62.300 0.001 0.000 1.022 392 V CB -1.694 30.129 31.823 -0.001 0.000 0.640 392 V HN 0.693 nan 8.190 nan 0.000 0.445 393 A N -0.214 122.603 122.820 -0.006 0.000 1.865 393 A HA -0.199 4.122 4.320 0.002 0.000 0.217 393 A C 2.388 179.966 177.584 -0.010 0.000 1.191 393 A CA 2.282 54.313 52.037 -0.009 0.000 0.623 393 A CB -0.976 18.017 19.000 -0.011 0.000 0.826 393 A HN 0.337 nan 8.150 nan 0.000 0.444 394 V N 0.655 120.563 119.914 -0.010 0.000 2.363 394 V HA -0.344 3.777 4.120 0.002 0.000 0.254 394 V C 2.332 178.422 176.094 -0.006 0.000 1.074 394 V CA 2.523 64.816 62.300 -0.012 0.000 1.069 394 V CB -1.175 30.646 31.823 -0.004 0.000 0.659 394 V HN 0.698 nan 8.190 nan 0.000 0.455 395 N N 0.183 118.885 118.700 0.003 0.000 2.216 395 N HA -0.105 4.636 4.740 0.002 0.000 0.183 395 N C 1.524 177.035 175.510 0.002 0.000 1.017 395 N CA 1.330 54.386 53.050 0.010 0.000 0.861 395 N CB -0.248 38.249 38.487 0.016 0.000 0.986 395 N HN 0.624 nan 8.380 nan 0.000 0.428 396 N N -0.743 117.954 118.700 -0.004 0.000 2.223 396 N HA -0.107 4.634 4.740 0.002 0.000 0.185 396 N C 1.422 176.923 175.510 -0.016 0.000 1.016 396 N CA 0.961 54.006 53.050 -0.009 0.000 0.863 396 N CB -0.296 38.184 38.487 -0.011 0.000 0.983 396 N HN 0.250 nan 8.380 nan 0.000 0.429 397 C N 0.307 119.593 119.300 -0.022 0.000 2.425 397 C HA 0.031 4.492 4.460 0.002 0.000 0.277 397 C C 2.399 177.367 174.990 -0.037 0.000 1.280 397 C CA 0.335 59.331 59.018 -0.037 0.000 1.744 397 C CB -0.979 26.733 27.740 -0.046 0.000 1.989 397 C HN 0.454 nan 8.230 nan 0.000 0.491 398 I N 0.238 120.796 120.570 -0.019 0.000 2.406 398 I HA -0.108 4.063 4.170 0.002 0.000 0.249 398 I C 2.726 178.846 176.117 0.005 0.000 1.122 398 I CA 0.995 62.291 61.300 -0.006 0.000 1.431 398 I CB -0.682 37.327 38.000 0.016 0.000 1.087 398 I HN 0.305 nan 8.210 nan 0.000 0.424 399 R N 1.035 121.538 120.500 0.004 0.000 2.120 399 R HA -0.177 4.164 4.340 0.002 0.000 0.234 399 R C 2.282 178.587 176.300 0.010 0.000 1.123 399 R CA 1.346 57.453 56.100 0.010 0.000 0.975 399 R CB -0.038 30.266 30.300 0.005 0.000 0.866 399 R HN 0.359 nan 8.270 nan 0.000 0.446 400 Q N -0.205 119.589 119.800 -0.010 0.000 2.187 400 Q HA -0.032 4.310 4.340 0.002 0.000 0.199 400 Q C 1.592 177.576 176.000 -0.027 0.000 0.957 400 Q CA 1.005 56.794 55.803 -0.023 0.000 0.857 400 Q CB 0.407 29.117 28.738 -0.046 0.000 0.929 400 Q HN 0.440 nan 8.270 nan 0.000 0.453 401 L N -1.278 119.928 121.223 -0.028 0.000 2.817 401 L HA 0.245 4.586 4.340 0.002 0.000 0.248 401 L C 0.505 177.374 176.870 -0.003 0.000 1.133 401 L CA -0.072 54.743 54.840 -0.042 0.000 0.935 401 L CB 1.022 43.031 42.059 -0.084 0.000 1.266 401 L HN -0.183 nan 8.230 nan 0.000 0.535 402 S N -0.288 115.432 115.700 0.034 0.000 2.605 402 S HA 0.407 4.878 4.470 0.002 0.000 0.308 402 S C -1.377 173.300 174.600 0.129 0.000 1.113 402 S CA -0.341 57.901 58.200 0.071 0.000 1.049 402 S CB 0.939 64.172 63.200 0.055 0.000 1.001 402 S HN 0.145 nan 8.310 nan 0.000 0.480 403 Y N 6.121 126.429 120.300 0.013 0.000 2.341 403 Y HA 0.438 4.989 4.550 0.002 0.000 0.340 403 Y C 0.296 176.225 175.900 0.049 0.000 0.997 403 Y CA -0.230 57.887 58.100 0.028 0.000 1.149 403 Y CB 0.322 38.785 38.460 0.006 0.000 1.171 403 Y HN 0.759 nan 8.280 nan 0.000 0.494 421 D N 0.772 121.214 120.400 0.068 0.000 2.859 421 D HA 0.560 5.201 4.640 0.002 0.000 0.223 421 D C -0.737 175.615 176.300 0.087 0.000 1.218 421 D CA -0.407 53.641 54.000 0.080 0.000 0.850 421 D CB 1.996 42.833 40.800 0.062 0.000 1.656 421 D HN 0.258 nan 8.370 nan 0.000 0.484 422 L N 0.154 121.442 121.223 0.108 0.000 2.309 422 L HA 0.576 4.917 4.340 0.002 0.000 0.261 422 L C -0.536 176.382 176.870 0.079 0.000 1.021 422 L CA -1.004 53.897 54.840 0.101 0.000 0.823 422 L CB 1.849 43.993 42.059 0.143 0.000 1.366 422 L HN 0.101 nan 8.230 nan 0.000 0.423 423 L N 2.364 123.621 121.223 0.057 0.000 2.265 423 L HA 0.459 4.800 4.340 0.002 0.000 0.289 423 L C -0.512 176.372 176.870 0.023 0.000 1.033 423 L CA -0.301 54.563 54.840 0.041 0.000 0.814 423 L CB 1.511 43.583 42.059 0.022 0.000 1.203 423 L HN 0.416 nan 8.230 nan 0.000 0.423 424 L N 4.691 125.919 121.223 0.009 0.000 2.283 424 L HA 0.279 4.620 4.340 0.002 0.000 0.287 424 L C -0.278 176.607 176.870 0.024 0.000 1.073 424 L CA -0.033 54.760 54.840 -0.077 0.000 0.822 424 L CB 0.528 42.437 42.059 -0.250 0.000 1.186 424 L HN 0.659 nan 8.230 nan 0.000 0.436 425 Q N 5.281 125.075 119.800 -0.010 0.000 2.266 425 Q HA 0.529 4.871 4.340 0.002 0.000 0.261 425 Q C -1.302 174.687 176.000 -0.019 0.000 0.985 425 Q CA -0.777 55.037 55.803 0.018 0.000 0.873 425 Q CB 2.757 31.491 28.738 -0.007 0.000 1.306 425 Q HN 0.639 nan 8.270 nan 0.000 0.447 426 L N 2.965 124.198 121.223 0.018 0.000 2.316 426 L HA 0.461 4.802 4.340 0.002 0.000 0.280 426 L C -0.644 176.211 176.870 -0.025 0.000 1.006 426 L CA -0.279 54.544 54.840 -0.027 0.000 0.836 426 L CB 1.114 43.161 42.059 -0.020 0.000 1.221 426 L HN 0.705 nan 8.230 nan 0.000 0.418 427 E N 1.492 121.669 120.200 -0.039 0.000 2.388 427 E HA 0.276 4.627 4.350 0.002 0.000 0.282 427 E C -1.379 175.200 176.600 -0.034 0.000 1.026 427 E CA -0.934 55.446 56.400 -0.033 0.000 0.820 427 E CB 1.500 31.182 29.700 -0.030 0.000 1.226 427 E HN 0.386 nan 8.360 nan 0.000 0.432 428 D N 1.667 122.050 120.400 -0.028 0.000 2.708 428 D HA -0.182 4.459 4.640 0.002 0.000 0.236 428 D C -0.637 175.647 176.300 -0.027 0.000 1.146 428 D CA 1.863 55.848 54.000 -0.025 0.000 0.662 428 D CB -1.187 39.598 40.800 -0.024 0.000 1.059 428 D HN 0.785 nan 8.370 nan 0.000 0.428 429 E N -2.617 117.566 120.200 -0.029 0.000 2.586 429 E HA -0.226 4.126 4.350 0.002 0.000 0.259 429 E C -0.496 176.080 176.600 -0.040 0.000 1.107 429 E CA 1.562 57.945 56.400 -0.028 0.000 0.754 429 E CB -1.810 27.882 29.700 -0.013 0.000 1.335 429 E HN 0.488 nan 8.360 nan 0.000 0.411 430 T N 0.236 114.758 114.554 -0.055 0.000 2.841 430 T HA 0.530 4.881 4.350 0.002 0.000 0.285 430 T C -0.154 174.490 174.700 -0.094 0.000 0.991 430 T CA -0.752 61.307 62.100 -0.068 0.000 0.966 430 T CB 1.319 70.152 68.868 -0.058 0.000 0.962 430 T HN 0.245 nan 8.240 nan 0.000 0.438 431 L N 4.158 125.303 121.223 -0.130 0.000 2.315 431 L HA 0.463 4.804 4.340 0.002 0.000 0.283 431 L C -0.291 176.513 176.870 -0.110 0.000 1.089 431 L CA -0.133 54.601 54.840 -0.177 0.000 0.833 431 L CB 0.082 41.950 42.059 -0.318 0.000 1.170 431 L HN 0.464 nan 8.230 nan 0.000 0.442 432 K N 6.203 126.555 120.400 -0.080 0.000 2.207 432 K HA 0.516 4.837 4.320 0.002 0.000 0.255 432 K C -1.220 175.376 176.600 -0.007 0.000 0.941 432 K CA -0.715 55.555 56.287 -0.028 0.000 0.825 432 K CB 2.296 34.780 32.500 -0.026 0.000 1.119 432 K HN 0.586 nan 8.250 nan 0.000 0.430 433 L N 3.412 124.669 121.223 0.056 0.000 2.298 433 L HA 0.414 4.755 4.340 0.002 0.000 0.284 433 L C -0.891 176.023 176.870 0.072 0.000 1.013 433 L CA -0.981 53.902 54.840 0.072 0.000 0.824 433 L CB 1.585 43.736 42.059 0.154 0.000 1.221 433 L HN 0.289 nan 8.230 nan 0.000 0.418 434 V N 2.455 122.400 119.914 0.051 0.000 2.628 434 V HA 0.332 4.453 4.120 0.002 0.000 0.306 434 V C 0.004 176.127 176.094 0.048 0.000 1.045 434 V CA -0.867 61.458 62.300 0.042 0.000 0.905 434 V CB 2.263 34.099 31.823 0.021 0.000 0.997 434 V HN 0.524 nan 8.190 nan 0.000 0.436 435 E N 6.560 126.788 120.200 0.046 0.000 2.217 435 E HA 0.216 4.567 4.350 0.002 0.000 0.279 435 E C -1.673 174.946 176.600 0.032 0.000 1.068 435 E CA -2.194 54.232 56.400 0.044 0.000 0.882 435 E CB 1.762 31.487 29.700 0.042 0.000 1.039 435 E HN 0.333 nan 8.360 nan 0.000 0.418 436 P HA -0.235 nan 4.420 nan 0.000 0.212 436 P C 0.875 178.184 177.300 0.015 0.000 1.178 436 P CA 1.615 64.728 63.100 0.021 0.000 0.915 436 P CB 0.240 31.954 31.700 0.024 0.000 0.788 437 Q N 0.114 119.925 119.800 0.018 0.000 2.152 437 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 437 Q C 2.199 178.206 176.000 0.012 0.000 0.985 437 Q CA 2.320 58.132 55.803 0.014 0.000 0.863 437 Q CB -0.714 28.034 28.738 0.016 0.000 0.904 437 Q HN 0.410 nan 8.270 nan 0.000 0.422 438 S N -1.297 114.412 115.700 0.015 0.000 2.502 438 S HA 0.055 4.526 4.470 0.002 0.000 0.215 438 S C 0.364 174.970 174.600 0.010 0.000 1.009 438 S CA -0.202 58.006 58.200 0.013 0.000 0.908 438 S CB 0.598 63.809 63.200 0.017 0.000 0.801 438 S HN 0.133 nan 8.310 nan 0.000 0.505 439 Q N 0.096 119.903 119.800 0.011 0.000 2.494 439 Q HA -0.141 4.201 4.340 0.002 0.000 0.272 439 Q C -0.078 175.928 176.000 0.010 0.000 1.145 439 Q CA 0.950 56.758 55.803 0.007 0.000 0.943 439 Q CB -2.407 26.332 28.738 0.001 0.000 1.338 439 Q HN 0.834 nan 8.270 nan 0.000 0.492 440 A N 0.713 123.543 122.820 0.017 0.000 2.249 440 A HA 0.552 4.873 4.320 0.002 0.000 0.314 440 A C 0.120 177.720 177.584 0.026 0.000 1.290 440 A CA -0.636 51.413 52.037 0.019 0.000 0.893 440 A CB 0.546 19.559 19.000 0.022 0.000 1.165 440 A HN 0.230 nan 8.150 nan 0.000 0.530 441 L N 3.773 125.008 121.223 0.020 0.000 2.700 441 L HA -0.000 4.341 4.340 0.002 0.000 0.272 441 L C 0.779 177.674 176.870 0.041 0.000 1.176 441 L CA 0.531 55.385 54.840 0.023 0.000 0.961 441 L CB -0.419 41.643 42.059 0.005 0.000 1.249 441 L HN 0.793 nan 8.230 nan 0.000 0.487 442 L N 3.892 125.157 121.223 0.069 0.000 2.200 442 L HA 0.131 4.472 4.340 0.002 0.000 0.200 442 L C 0.357 177.318 176.870 0.153 0.000 1.072 442 L CA 0.211 55.112 54.840 0.102 0.000 0.787 442 L CB -0.142 41.987 42.059 0.118 0.000 0.957 442 L HN 0.735 nan 8.230 nan 0.000 0.459 443 H N -1.323 117.767 119.070 0.034 0.000 3.008 443 H HA 0.658 5.216 4.556 0.002 0.000 0.354 443 H C -1.627 173.704 175.328 0.005 0.000 1.252 443 H CA -0.418 55.646 56.048 0.027 0.000 1.117 443 H CB 2.056 31.847 29.762 0.048 0.000 1.857 443 H HN -0.036 nan 8.280 nan 0.000 0.547 444 A N 3.293 125.788 122.820 -0.542 0.000 2.611 444 A HA 0.337 4.658 4.320 0.002 0.000 0.282 444 A C -1.474 175.938 177.584 -0.286 0.000 1.114 444 A CA -0.594 51.281 52.037 -0.270 0.000 0.800 444 A CB 1.073 19.967 19.000 -0.177 0.000 1.325 444 A HN 0.521 nan 8.150 nan 0.000 0.411 445 Q N 2.787 122.518 119.800 -0.116 0.000 2.360 445 Q HA 0.508 4.849 4.340 0.002 0.000 0.254 445 Q C -2.735 173.228 176.000 -0.063 0.000 0.975 445 Q CA -2.027 53.746 55.803 -0.050 0.000 0.912 445 Q CB 1.090 29.819 28.738 -0.016 0.000 1.212 445 Q HN 0.408 nan 8.270 nan 0.000 0.452 446 P HA -0.003 nan 4.420 nan 0.000 0.260 446 P C 0.360 177.655 177.300 -0.007 0.000 1.207 446 P CA 0.368 63.453 63.100 -0.025 0.000 0.780 446 P CB 0.352 32.045 31.700 -0.012 0.000 0.789 447 I N 3.283 123.842 120.570 -0.018 0.000 2.147 447 I HA -0.343 3.828 4.170 0.002 0.000 0.245 447 I C 1.913 178.071 176.117 0.069 0.000 1.059 447 I CA 1.747 63.057 61.300 0.017 0.000 1.320 447 I CB -0.391 37.612 38.000 0.005 0.000 1.021 447 I HN 0.373 nan 8.210 nan 0.000 0.415 448 I N 0.457 121.055 120.570 0.046 0.000 2.423 448 I HA -0.248 3.923 4.170 0.002 0.000 0.254 448 I C 1.999 178.144 176.117 0.047 0.000 1.151 448 I CA 1.589 62.918 61.300 0.048 0.000 1.421 448 I CB -0.254 37.764 38.000 0.030 0.000 1.079 448 I HN 0.256 nan 8.210 nan 0.000 0.431 449 S N -0.502 115.227 115.700 0.049 0.000 2.583 449 S HA 0.368 4.840 4.470 0.002 0.000 0.239 449 S C 0.460 175.114 174.600 0.090 0.000 0.966 449 S CA -0.464 57.770 58.200 0.055 0.000 0.973 449 S CB -0.672 62.555 63.200 0.045 0.000 0.794 449 S HN 0.151 nan 8.310 nan 0.000 0.463 450 I N 2.754 123.393 120.570 0.115 0.000 2.396 450 I HA 0.259 4.430 4.170 0.002 0.000 0.289 450 I C 1.566 177.751 176.117 0.113 0.000 1.056 450 I CA -0.784 60.625 61.300 0.182 0.000 1.365 450 I CB 0.831 38.989 38.000 0.263 0.000 1.407 450 I HN 0.089 nan 8.210 nan 0.000 0.509 451 R N 4.993 125.554 120.500 0.101 0.000 2.066 451 R HA 0.037 4.378 4.340 0.002 0.000 0.232 451 R C 0.129 176.395 176.300 -0.058 0.000 1.131 451 R CA 1.050 57.161 56.100 0.019 0.000 0.955 451 R CB -0.272 30.041 30.300 0.023 0.000 0.851 451 R HN 0.603 nan 8.270 nan 0.000 0.432 452 V N -3.513 116.384 119.914 -0.028 0.000 3.225 452 V HA 0.451 4.573 4.120 0.002 0.000 0.293 452 V C -1.426 174.681 176.094 0.023 0.000 1.405 452 V CA -1.546 60.649 62.300 -0.175 0.000 1.038 452 V CB 1.597 33.330 31.823 -0.150 0.000 1.123 452 V HN 0.365 nan 8.190 nan 0.000 0.447 453 W N 0.461 121.798 121.300 0.062 0.000 3.518 453 W HA 1.071 5.732 4.660 0.002 0.000 0.331 453 W C 0.102 176.654 176.519 0.056 0.000 1.205 453 W CA -0.916 56.466 57.345 0.062 0.000 0.956 453 W CB 0.679 30.264 29.460 0.209 0.000 1.645 453 W HN 1.446 nan 8.180 nan 0.000 0.615 454 G N -0.597 108.513 108.800 0.515 0.000 2.356 454 G HA2 0.578 4.539 3.960 0.002 0.000 0.294 454 G HA3 0.578 4.539 3.960 0.002 0.000 0.294 454 G C -1.826 173.284 174.900 0.350 0.000 1.423 454 G CA -0.231 45.086 45.100 0.362 0.000 0.806 454 G HN 1.571 nan 8.290 nan 0.000 0.527 455 V N -2.150 117.925 119.914 0.268 0.000 2.962 455 V HA 0.938 5.059 4.120 0.002 0.000 0.313 455 V C 0.659 176.843 176.094 0.150 0.000 1.099 455 V CA -0.349 62.090 62.300 0.231 0.000 0.971 455 V CB 1.696 33.646 31.823 0.212 0.000 1.028 455 V HN 1.912 nan 8.190 nan 0.000 0.430 456 G N 1.634 110.509 108.800 0.125 0.000 2.404 456 G HA2 0.157 4.118 3.960 0.002 0.000 0.289 456 G HA3 0.157 4.118 3.960 0.002 0.000 0.289 456 G C 0.627 175.570 174.900 0.072 0.000 1.074 456 G CA -0.062 45.089 45.100 0.086 0.000 1.210 456 G HN 0.933 nan 8.290 nan 0.000 0.434 457 R N 1.248 121.785 120.500 0.063 0.000 2.154 457 R HA -0.172 4.169 4.340 0.002 0.000 0.248 457 R C 1.360 177.681 176.300 0.035 0.000 1.155 457 R CA 2.010 58.142 56.100 0.052 0.000 0.979 457 R CB 0.035 30.361 30.300 0.043 0.000 0.869 457 R HN 0.857 nan 8.270 nan 0.000 0.452 458 D N -1.119 119.295 120.400 0.024 0.000 2.360 458 D HA 0.034 4.675 4.640 0.002 0.000 0.289 458 D C -0.196 176.102 176.300 -0.003 0.000 1.183 458 D CA -0.535 53.467 54.000 0.004 0.000 1.082 458 D CB 0.081 40.876 40.800 -0.008 0.000 1.146 458 D HN -0.024 nan 8.370 nan 0.000 0.545 459 S N -2.310 113.369 115.700 -0.036 0.000 2.462 459 S HA 0.529 5.000 4.470 0.002 0.000 0.294 459 S C 1.071 175.607 174.600 -0.107 0.000 1.144 459 S CA -0.312 57.850 58.200 -0.063 0.000 1.088 459 S CB 0.714 63.860 63.200 -0.088 0.000 1.009 459 S HN 1.256 nan 8.310 nan 0.000 0.484 460 G N 3.259 112.032 108.800 -0.045 0.000 2.284 460 G HA2 -0.288 3.673 3.960 0.002 0.000 0.247 460 G HA3 -0.288 3.673 3.960 0.002 0.000 0.247 460 G C 0.544 175.559 174.900 0.191 0.000 1.012 460 G CA 0.018 45.166 45.100 0.081 0.000 0.618 460 G HN 0.717 nan 8.290 nan 0.000 0.521 461 R N 0.740 121.297 120.500 0.095 0.000 3.732 461 R HA 0.368 4.709 4.340 0.002 0.000 0.258 461 R C 1.168 177.527 176.300 0.098 0.000 1.661 461 R CA 0.222 56.381 56.100 0.099 0.000 1.424 461 R CB 0.018 30.359 30.300 0.070 0.000 1.308 461 R HN 0.454 nan 8.270 nan 0.000 0.634 462 E N -0.288 119.972 120.200 0.100 0.000 2.385 462 E HA -0.012 4.339 4.350 0.002 0.000 0.194 462 E C 0.966 177.628 176.600 0.103 0.000 1.013 462 E CA 0.642 57.098 56.400 0.093 0.000 0.866 462 E CB 0.336 30.083 29.700 0.078 0.000 0.832 462 E HN 0.098 nan 8.360 nan 0.000 0.500 463 R N 0.744 121.309 120.500 0.108 0.000 2.388 463 R HA 0.112 4.454 4.340 0.002 0.000 0.247 463 R C -0.658 175.732 176.300 0.151 0.000 0.931 463 R CA 0.015 56.184 56.100 0.115 0.000 1.082 463 R CB 0.421 30.777 30.300 0.094 0.000 1.135 463 R HN 0.035 nan 8.270 nan 0.000 0.525 464 D N 0.350 120.846 120.400 0.159 0.000 2.359 464 D HA 0.074 4.715 4.640 0.002 0.000 0.230 464 D C -1.115 175.341 176.300 0.261 0.000 1.118 464 D CA -0.206 53.904 54.000 0.183 0.000 0.844 464 D CB 0.700 41.576 40.800 0.127 0.000 1.059 464 D HN -0.064 nan 8.370 nan 0.000 0.493 465 F N 2.229 122.274 119.950 0.157 0.000 2.420 465 F HA 0.642 5.170 4.527 0.002 0.000 0.342 465 F C -0.610 175.362 175.800 0.288 0.000 1.113 465 F CA -1.187 56.922 58.000 0.181 0.000 1.059 465 F CB 1.021 40.088 39.000 0.111 0.000 1.128 465 F HN 0.342 nan 8.300 nan 0.000 0.475 466 A N 6.099 128.524 122.820 -0.658 0.000 2.386 466 A HA 0.724 5.045 4.320 0.002 0.000 0.311 466 A C -1.950 175.245 177.584 -0.648 0.000 1.068 466 A CA -0.512 51.224 52.037 -0.502 0.000 0.743 466 A CB 0.861 19.750 19.000 -0.185 0.000 1.258 466 A HN 0.939 nan 8.150 nan 0.000 0.429 467 Y N -0.598 119.505 120.300 -0.328 0.000 2.609 467 Y HA 0.802 5.352 4.550 0.002 0.000 0.342 467 Y C -1.315 174.644 175.900 0.098 0.000 1.058 467 Y CA -1.565 56.507 58.100 -0.047 0.000 1.055 467 Y CB 1.392 39.909 38.460 0.095 0.000 1.292 467 Y HN 0.439 nan 8.280 nan 0.000 0.476 468 V N 2.087 122.149 119.914 0.247 0.000 2.525 468 V HA 0.906 5.027 4.120 0.002 0.000 0.299 468 V C -0.523 175.716 176.094 0.243 0.000 1.034 468 V CA -0.305 62.069 62.300 0.123 0.000 0.863 468 V CB 0.736 32.588 31.823 0.048 0.000 0.999 468 V HN 1.175 nan 8.190 nan 0.000 0.423 469 A N 4.308 127.260 122.820 0.219 0.000 2.498 469 A HA 0.825 5.146 4.320 0.002 0.000 0.298 469 A C -0.449 177.198 177.584 0.105 0.000 1.075 469 A CA -0.913 51.249 52.037 0.209 0.000 0.714 469 A CB 1.614 20.814 19.000 0.333 0.000 1.299 469 A HN 0.817 nan 8.150 nan 0.000 0.407 470 R N 1.249 121.791 120.500 0.070 0.000 2.537 470 R HA 0.106 4.447 4.340 0.002 0.000 0.280 470 R C -0.666 175.653 176.300 0.032 0.000 1.058 470 R CA -0.176 55.940 56.100 0.026 0.000 1.057 470 R CB 0.454 30.765 30.300 0.020 0.000 0.973 470 R HN 0.799 nan 8.270 nan 0.000 0.438 471 D N 3.369 123.760 120.400 -0.015 0.000 2.312 471 D HA 0.010 4.651 4.640 0.002 0.000 0.252 471 D C 0.202 176.503 176.300 0.001 0.000 1.150 471 D CA -0.178 53.813 54.000 -0.015 0.000 0.870 471 D CB 1.402 42.136 40.800 -0.109 0.000 1.153 471 D HN 0.373 nan 8.370 nan 0.000 0.457 472 K N 3.094 123.508 120.400 0.024 0.000 2.026 472 K HA -0.058 4.263 4.320 0.002 0.000 0.208 472 K C 1.859 178.462 176.600 0.006 0.000 1.048 472 K CA 1.242 57.537 56.287 0.014 0.000 0.929 472 K CB -0.349 32.157 32.500 0.011 0.000 0.713 472 K HN 0.505 nan 8.250 nan 0.000 0.439 473 L N -0.192 121.036 121.223 0.008 0.000 1.988 473 L HA -0.133 4.208 4.340 0.002 0.000 0.207 473 L C 2.308 179.178 176.870 -0.000 0.000 1.071 473 L CA 1.897 56.741 54.840 0.006 0.000 0.744 473 L CB -1.212 40.855 42.059 0.013 0.000 0.893 473 L HN 0.268 nan 8.230 nan 0.000 0.433 474 T N -4.719 109.828 114.554 -0.011 0.000 3.081 474 T HA 0.016 4.367 4.350 0.002 0.000 0.255 474 T C 1.141 175.831 174.700 -0.015 0.000 1.113 474 T CA 0.435 62.527 62.100 -0.013 0.000 1.082 474 T CB 0.246 69.100 68.868 -0.023 0.000 0.939 474 T HN 0.256 nan 8.240 nan 0.000 0.506 475 Q N -0.956 118.833 119.800 -0.019 0.000 2.424 475 Q HA -0.136 4.205 4.340 0.002 0.000 0.234 475 Q C -0.072 175.913 176.000 -0.025 0.000 0.748 475 Q CA 0.751 56.545 55.803 -0.015 0.000 1.286 475 Q CB -2.425 26.310 28.738 -0.005 0.000 1.494 475 Q HN 0.841 nan 8.270 nan 0.000 0.683 476 M N 0.400 119.969 119.600 -0.052 0.000 2.249 476 M HA 0.371 4.852 4.480 0.002 0.000 0.351 476 M C -0.547 175.706 176.300 -0.078 0.000 1.180 476 M CA -0.429 54.832 55.300 -0.065 0.000 1.127 476 M CB 0.591 33.134 32.600 -0.095 0.000 1.546 476 M HN 0.230 nan 8.290 nan 0.000 0.461 477 L N 5.260 126.453 121.223 -0.050 0.000 2.360 477 L HA 0.290 4.631 4.340 0.002 0.000 0.276 477 L C -0.440 176.376 176.870 -0.089 0.000 1.121 477 L CA 0.179 54.991 54.840 -0.047 0.000 0.845 477 L CB 0.441 42.490 42.059 -0.018 0.000 1.143 477 L HN 0.675 nan 8.230 nan 0.000 0.452 478 K N 2.481 122.799 120.400 -0.137 0.000 2.427 478 K HA 0.374 4.695 4.320 0.002 0.000 0.252 478 K C -1.376 175.089 176.600 -0.225 0.000 0.931 478 K CA -0.600 55.538 56.287 -0.250 0.000 0.793 478 K CB 2.354 34.470 32.500 -0.641 0.000 1.211 478 K HN 0.485 nan 8.250 nan 0.000 0.426 479 C N 4.708 123.888 119.300 -0.201 0.000 2.200 479 C HA 0.309 4.770 4.460 0.002 0.000 0.328 479 C C -0.234 174.562 174.990 -0.324 0.000 1.148 479 C CA -0.532 58.360 59.018 -0.209 0.000 1.624 479 C CB -1.113 26.561 27.740 -0.110 0.000 2.167 479 C HN 0.701 nan 8.230 nan 0.000 0.484 480 H N 4.878 123.709 119.070 -0.399 0.000 2.782 480 H HA 0.253 4.810 4.556 0.002 0.000 0.285 480 H C 0.029 175.120 175.328 -0.395 0.000 1.093 480 H CA -0.083 55.716 56.048 -0.415 0.000 1.410 480 H CB 0.924 30.360 29.762 -0.542 0.000 1.439 480 H HN 0.444 nan 8.280 nan 0.000 0.469 481 V N 5.514 125.237 119.914 -0.317 0.000 2.546 481 V HA 0.199 4.321 4.120 0.002 0.000 0.284 481 V C -0.102 175.732 176.094 -0.433 0.000 1.050 481 V CA -0.176 61.983 62.300 -0.235 0.000 0.981 481 V CB 0.419 32.159 31.823 -0.139 0.000 0.990 481 V HN 0.481 nan 8.190 nan 0.000 0.474 482 F N 2.951 122.962 119.950 0.101 0.000 2.569 482 F HA 0.573 5.100 4.527 0.002 0.000 0.312 482 F C 0.122 176.013 175.800 0.151 0.000 1.109 482 F CA -0.738 57.358 58.000 0.159 0.000 0.919 482 F CB 1.826 40.981 39.000 0.257 0.000 1.211 482 F HN 0.306 nan 8.300 nan 0.000 0.446 483 R N 3.007 123.669 120.500 0.269 0.000 2.229 483 R HA 0.664 5.005 4.340 0.002 0.000 0.332 483 R C -1.331 175.087 176.300 0.196 0.000 0.989 483 R CA -0.291 55.926 56.100 0.194 0.000 0.842 483 R CB 0.490 30.863 30.300 0.122 0.000 1.119 483 R HN 0.852 nan 8.270 nan 0.000 0.456 484 C N 2.789 122.195 119.300 0.178 0.000 2.351 484 C HA 0.260 4.721 4.460 0.002 0.000 0.359 484 C C 1.831 176.887 174.990 0.110 0.000 1.193 484 C CA -0.770 58.336 59.018 0.148 0.000 2.270 484 C CB 1.394 29.211 27.740 0.128 0.000 2.369 484 C HN 0.937 nan 8.230 nan 0.000 0.553 485 E N 0.690 120.949 120.200 0.099 0.000 2.046 485 E HA 0.024 4.375 4.350 0.002 0.000 0.190 485 E C 1.056 177.698 176.600 0.069 0.000 0.982 485 E CA 1.061 57.506 56.400 0.074 0.000 0.800 485 E CB 0.095 29.832 29.700 0.061 0.000 0.756 485 E HN 0.850 nan 8.360 nan 0.000 0.449 486 A N 1.276 124.146 122.820 0.083 0.000 2.242 486 A HA 0.423 4.744 4.320 0.002 0.000 0.304 486 A C -2.405 175.229 177.584 0.083 0.000 1.100 486 A CA -1.349 50.735 52.037 0.079 0.000 0.860 486 A CB 0.064 19.117 19.000 0.089 0.000 1.168 486 A HN 0.103 nan 8.150 nan 0.000 0.503 487 P HA 0.204 nan 4.420 nan 0.000 0.271 487 P C 0.383 177.712 177.300 0.049 0.000 1.220 487 P CA 0.457 63.596 63.100 0.066 0.000 0.768 487 P CB 1.050 32.785 31.700 0.058 0.000 0.848 488 A N 4.202 127.059 122.820 0.062 0.000 2.186 488 A HA -0.210 4.111 4.320 0.002 0.000 0.219 488 A C 1.882 179.462 177.584 -0.006 0.000 1.159 488 A CA 1.674 53.737 52.037 0.042 0.000 0.680 488 A CB -0.963 18.145 19.000 0.180 0.000 0.787 488 A HN 0.673 nan 8.150 nan 0.000 0.467 489 K N -0.729 119.686 120.400 0.024 0.000 2.305 489 K HA 0.002 4.323 4.320 0.002 0.000 0.199 489 K C 1.123 177.705 176.600 -0.030 0.000 1.047 489 K CA 1.259 57.562 56.287 0.027 0.000 0.976 489 K CB -0.230 32.305 32.500 0.059 0.000 0.765 489 K HN 0.223 nan 8.250 nan 0.000 0.474 490 N N 1.159 119.838 118.700 -0.035 0.000 2.223 490 N HA -0.052 4.689 4.740 0.002 0.000 0.185 490 N C 1.496 176.890 175.510 -0.194 0.000 1.016 490 N CA 1.237 54.290 53.050 0.005 0.000 0.863 490 N CB -0.064 38.532 38.487 0.182 0.000 0.983 490 N HN 0.276 nan 8.380 nan 0.000 0.429 491 I N -0.003 120.243 120.570 -0.539 0.000 2.339 491 I HA -0.053 4.119 4.170 0.002 0.000 0.245 491 I C 2.215 177.841 176.117 -0.818 0.000 1.096 491 I CA 0.525 61.200 61.300 -1.041 0.000 1.408 491 I CB -0.460 36.581 38.000 -1.598 0.000 1.092 491 I HN 0.050 nan 8.210 nan 0.000 0.423 492 A N 1.107 123.588 122.820 -0.566 0.000 1.903 492 A HA -0.273 4.049 4.320 0.002 0.000 0.219 492 A C 2.373 179.817 177.584 -0.234 0.000 1.191 492 A CA 2.902 54.683 52.037 -0.427 0.000 0.638 492 A CB -1.286 17.762 19.000 0.080 0.000 0.823 492 A HN 0.411 nan 8.150 nan 0.000 0.451 493 T N 0.163 114.680 114.554 -0.063 0.000 2.746 493 T HA -0.096 4.255 4.350 0.002 0.000 0.267 493 T C 2.176 176.863 174.700 -0.022 0.000 1.039 493 T CA 1.657 63.792 62.100 0.060 0.000 1.142 493 T CB -0.351 68.542 68.868 0.042 0.000 0.866 493 T HN 0.559 nan 8.240 nan 0.000 0.444 494 S N 1.475 117.092 115.700 -0.138 0.000 2.423 494 S HA 0.066 4.538 4.470 0.002 0.000 0.231 494 S C 1.980 176.441 174.600 -0.231 0.000 1.014 494 S CA 0.676 58.802 58.200 -0.124 0.000 0.965 494 S CB -0.400 62.767 63.200 -0.054 0.000 0.785 494 S HN 0.339 nan 8.310 nan 0.000 0.495 495 L N 0.930 121.855 121.223 -0.496 0.000 2.023 495 L HA -0.080 4.262 4.340 0.002 0.000 0.205 495 L C 2.609 179.291 176.870 -0.312 0.000 1.073 495 L CA 1.197 55.617 54.840 -0.699 0.000 0.745 495 L CB -0.820 40.193 42.059 -1.743 0.000 0.900 495 L HN 0.321 nan 8.230 nan 0.000 0.435 496 H N 0.556 119.597 119.070 -0.048 0.000 2.267 496 H HA -0.252 4.306 4.556 0.002 0.000 0.291 496 H C 2.190 177.572 175.328 0.091 0.000 1.094 496 H CA 2.116 58.291 56.048 0.211 0.000 1.227 496 H CB -0.410 29.478 29.762 0.210 0.000 1.351 496 H HN 0.435 nan 8.280 nan 0.000 0.483 497 E N 0.202 120.493 120.200 0.151 0.000 2.114 497 E HA -0.183 4.168 4.350 0.002 0.000 0.199 497 E C 2.433 179.066 176.600 0.055 0.000 1.008 497 E CA 1.231 57.679 56.400 0.080 0.000 0.810 497 E CB -0.170 29.553 29.700 0.038 0.000 0.739 497 E HN 0.427 nan 8.360 nan 0.000 0.456 498 I N 0.350 120.933 120.570 0.021 0.000 2.439 498 I HA -0.253 3.918 4.170 0.002 0.000 0.251 498 I C 2.368 178.514 176.117 0.048 0.000 1.139 498 I CA 0.393 61.700 61.300 0.012 0.000 1.438 498 I CB -0.072 37.909 38.000 -0.032 0.000 1.085 498 I HN 0.258 nan 8.210 nan 0.000 0.427 499 C N -0.103 119.255 119.300 0.096 0.000 2.462 499 C HA -0.131 4.330 4.460 0.002 0.000 0.278 499 C C 3.139 178.192 174.990 0.104 0.000 1.253 499 C CA 1.126 60.221 59.018 0.128 0.000 1.713 499 C CB -0.881 26.993 27.740 0.222 0.000 2.049 499 C HN 0.455 nan 8.230 nan 0.000 0.477 500 S N 1.002 116.773 115.700 0.118 0.000 2.400 500 S HA -0.205 4.266 4.470 0.002 0.000 0.232 500 S C 1.691 176.326 174.600 0.059 0.000 1.025 500 S CA 1.853 60.107 58.200 0.091 0.000 0.993 500 S CB -0.383 62.875 63.200 0.096 0.000 0.808 500 S HN 0.867 nan 8.310 nan 0.000 0.478 501 K N 0.571 121.001 120.400 0.050 0.000 2.404 501 K HA 0.279 4.600 4.320 0.002 0.000 0.194 501 K C 1.257 177.874 176.600 0.029 0.000 1.023 501 K CA 0.447 56.755 56.287 0.033 0.000 1.094 501 K CB -0.047 32.468 32.500 0.025 0.000 0.841 501 K HN 0.301 nan 8.250 nan 0.000 0.523 502 I N 0.430 121.022 120.570 0.036 0.000 3.339 502 I HA -0.006 4.166 4.170 0.002 0.000 0.285 502 I C 2.097 178.233 176.117 0.032 0.000 1.201 502 I CA 0.082 61.401 61.300 0.031 0.000 1.434 502 I CB 0.043 38.063 38.000 0.035 0.000 1.152 502 I HN 0.144 nan 8.210 nan 0.000 0.443 503 M N 0.822 120.446 119.600 0.040 0.000 2.091 503 M HA -0.154 4.327 4.480 0.002 0.000 0.259 503 M C 2.494 178.810 176.300 0.027 0.000 1.076 503 M CA 2.156 57.477 55.300 0.035 0.000 1.111 503 M CB -0.715 31.910 32.600 0.042 0.000 1.291 503 M HN 0.227 nan 8.290 nan 0.000 0.417 504 A N -0.505 122.332 122.820 0.028 0.000 2.234 504 A HA -0.163 4.158 4.320 0.002 0.000 0.216 504 A C 1.963 179.558 177.584 0.018 0.000 1.167 504 A CA 1.496 53.547 52.037 0.022 0.000 0.698 504 A CB -0.793 18.221 19.000 0.023 0.000 0.779 504 A HN 0.603 nan 8.150 nan 0.000 0.475 505 E N -0.739 119.472 120.200 0.018 0.000 2.364 505 E HA 0.131 4.482 4.350 0.002 0.000 0.196 505 E C 0.294 176.901 176.600 0.012 0.000 0.990 505 E CA -0.053 56.355 56.400 0.014 0.000 0.886 505 E CB 0.079 29.788 29.700 0.014 0.000 0.866 505 E HN 0.603 nan 8.360 nan 0.000 0.493 506 L N 2.055 123.287 121.223 0.014 0.000 2.955 506 L HA 0.229 4.570 4.340 0.002 0.000 0.238 506 L C -0.176 176.701 176.870 0.010 0.000 1.359 506 L CA 0.210 55.057 54.840 0.012 0.000 1.214 506 L CB 0.036 42.103 42.059 0.014 0.000 1.600 506 L HN -0.004 nan 8.230 nan 0.000 0.442 507 E N 0.000 120.206 120.200 0.009 0.000 2.725 507 E HA 0.000 4.351 4.350 0.002 0.000 0.291 507 E CA 0.000 56.405 56.400 0.008 0.000 0.976 507 E CB 0.000 29.706 29.700 0.009 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440