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 3hcg_1_B DATA FIRST_RESID 378 DATA SEQUENCE YKKPSDAELK RTLTEEQYQV TQNSATEYAF SHEYDHLFKP GIYVDVVSGE DATA SEQUENCE PLFSSADKYD SGCGWPSFTR PIDAKSVTEH DDFSYNXRRT EVRSHAADSH DATA SEQUENCE LGHVFPDGPR DKGGLRYCIN GASLKFIPLE QXDAAGYGAL KSKV 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 378 Y HA 0.000 nan 4.550 nan 0.000 0.201 378 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 378 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 378 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 379 K N 4.787 124.602 120.400 -0.976 0.000 2.471 379 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 379 K C -1.270 174.757 176.600 -0.956 0.000 0.938 379 K CA -1.018 54.871 56.287 -0.663 0.000 0.796 379 K CB 1.584 33.876 32.500 -0.348 0.000 1.161 379 K HN 0.664 nan 8.250 nan 0.000 0.425 380 K N 4.547 124.687 120.400 -0.432 0.000 2.451 380 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 380 K C -2.170 174.351 176.600 -0.132 0.000 1.020 380 K CA -1.134 55.069 56.287 -0.140 0.000 1.008 380 K CB 0.383 32.894 32.500 0.018 0.000 0.917 380 K HN 0.310 nan 8.250 nan 0.000 0.478 381 P HA -0.075 nan 4.420 nan 0.000 0.268 381 P C -0.697 176.604 177.300 0.002 0.000 1.208 381 P CA -0.160 62.928 63.100 -0.019 0.000 0.777 381 P CB 0.585 32.309 31.700 0.040 0.000 0.875 382 S N 0.436 116.137 115.700 0.002 0.000 2.566 382 S HA -0.064 4.406 4.470 -0.000 0.000 0.280 382 S C 1.140 175.775 174.600 0.057 0.000 1.343 382 S CA 0.097 58.309 58.200 0.018 0.000 1.036 382 S CB 0.236 63.444 63.200 0.013 0.000 0.866 382 S HN 0.509 nan 8.310 nan 0.000 0.526 383 D N 2.348 122.792 120.400 0.073 0.000 2.133 383 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 383 D C 2.113 178.491 176.300 0.130 0.000 0.997 383 D CA 2.023 56.106 54.000 0.139 0.000 0.840 383 D CB -0.611 40.268 40.800 0.131 0.000 0.947 383 D HN 0.751 nan 8.370 nan 0.000 0.452 384 A N 0.335 123.195 122.820 0.066 0.000 1.892 384 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 384 A C 2.125 179.732 177.584 0.039 0.000 1.188 384 A CA 2.017 54.076 52.037 0.035 0.000 0.631 384 A CB -0.749 18.262 19.000 0.019 0.000 0.822 384 A HN 0.392 nan 8.150 nan 0.000 0.447 385 E N -0.372 119.858 120.200 0.049 0.000 2.106 385 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 385 E C 1.961 178.609 176.600 0.081 0.000 0.984 385 E CA 0.933 57.364 56.400 0.050 0.000 0.806 385 E CB -0.253 29.472 29.700 0.042 0.000 0.750 385 E HN 0.629 nan 8.360 nan 0.000 0.458 386 L N 0.977 122.277 121.223 0.127 0.000 2.046 386 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 386 L C 2.278 179.281 176.870 0.222 0.000 1.077 386 L CA 1.222 56.185 54.840 0.205 0.000 0.747 386 L CB -0.273 41.949 42.059 0.272 0.000 0.896 386 L HN 0.037 nan 8.230 nan 0.000 0.432 387 K N -0.022 120.443 120.400 0.108 0.000 2.209 387 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 387 K C 1.976 178.544 176.600 -0.053 0.000 1.048 387 K CA 1.154 57.363 56.287 -0.129 0.000 0.940 387 K CB -0.042 32.325 32.500 -0.222 0.000 0.729 387 K HN 0.282 nan 8.250 nan 0.000 0.451 388 R N -0.264 120.239 120.500 0.005 0.000 2.312 388 R HA 0.016 4.356 4.340 -0.000 0.000 0.205 388 R C 1.801 178.122 176.300 0.035 0.000 0.904 388 R CA 1.045 57.151 56.100 0.010 0.000 1.052 388 R CB 0.436 30.742 30.300 0.010 0.000 1.014 388 R HN 0.276 nan 8.270 nan 0.000 0.503 389 T N -2.770 111.822 114.554 0.063 0.000 3.058 389 T HA 0.266 4.616 4.350 -0.000 0.000 0.247 389 T C 0.715 175.472 174.700 0.095 0.000 0.987 389 T CA -0.242 61.903 62.100 0.075 0.000 1.062 389 T CB 0.170 69.086 68.868 0.080 0.000 1.048 389 T HN -0.096 nan 8.240 nan 0.000 0.468 390 L N 3.693 124.996 121.223 0.133 0.000 2.395 390 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 390 L C 1.166 178.114 176.870 0.130 0.000 1.133 390 L CA -0.896 54.039 54.840 0.157 0.000 0.812 390 L CB 0.968 43.173 42.059 0.244 0.000 1.125 390 L HN 0.386 nan 8.230 nan 0.000 0.452 391 T N -1.977 112.648 114.554 0.118 0.000 2.734 391 T HA -0.051 4.299 4.350 -0.000 0.000 0.314 391 T C 0.971 175.747 174.700 0.127 0.000 1.057 391 T CA -0.261 61.898 62.100 0.098 0.000 1.047 391 T CB 0.883 69.803 68.868 0.087 0.000 0.991 391 T HN 0.715 nan 8.240 nan 0.000 0.540 392 E N 0.376 120.629 120.200 0.089 0.000 2.118 392 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 392 E C 1.989 178.680 176.600 0.152 0.000 0.992 392 E CA 1.895 58.353 56.400 0.098 0.000 0.804 392 E CB -0.383 29.347 29.700 0.051 0.000 0.741 392 E HN 0.860 nan 8.360 nan 0.000 0.458 393 E N 0.165 120.443 120.200 0.130 0.000 2.047 393 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 393 E C 2.112 178.810 176.600 0.162 0.000 0.987 393 E CA 1.740 58.224 56.400 0.140 0.000 0.799 393 E CB -0.158 29.615 29.700 0.122 0.000 0.752 393 E HN 0.431 nan 8.360 nan 0.000 0.449 394 Q N -1.194 118.704 119.800 0.163 0.000 2.119 394 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 394 Q C 1.897 177.991 176.000 0.156 0.000 0.972 394 Q CA 1.505 57.400 55.803 0.154 0.000 0.847 394 Q CB -0.276 28.551 28.738 0.148 0.000 0.903 394 Q HN 0.428 nan 8.270 nan 0.000 0.433 395 Y N 1.220 121.565 120.300 0.075 0.000 2.163 395 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 395 Y C 2.336 178.275 175.900 0.064 0.000 1.136 395 Y CA 1.323 59.462 58.100 0.064 0.000 1.147 395 Y CB 0.212 38.703 38.460 0.051 0.000 0.987 395 Y HN 0.028 nan 8.280 nan 0.000 0.509 396 Q N -0.175 119.789 119.800 0.272 0.000 2.050 396 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 396 Q C 2.490 178.535 176.000 0.075 0.000 0.980 396 Q CA 1.752 57.663 55.803 0.180 0.000 0.840 396 Q CB -0.925 27.916 28.738 0.172 0.000 0.898 396 Q HN 0.458 nan 8.270 nan 0.000 0.424 397 V N 0.995 120.974 119.914 0.108 0.000 2.244 397 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 397 V C 2.548 178.718 176.094 0.128 0.000 1.042 397 V CA 2.354 64.743 62.300 0.147 0.000 1.006 397 V CB -1.207 30.727 31.823 0.185 0.000 0.641 397 V HN 0.566 nan 8.190 nan 0.000 0.446 398 T N -2.796 111.787 114.554 0.048 0.000 2.942 398 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 398 T C 1.716 176.367 174.700 -0.082 0.000 1.062 398 T CA 0.878 62.990 62.100 0.020 0.000 1.139 398 T CB -0.072 68.794 68.868 -0.004 0.000 0.883 398 T HN 0.377 nan 8.240 nan 0.000 0.468 399 Q N 0.778 120.424 119.800 -0.257 0.000 2.394 399 Q HA 0.272 4.612 4.340 -0.000 0.000 0.218 399 Q C 1.115 176.977 176.000 -0.231 0.000 0.907 399 Q CA 0.652 56.228 55.803 -0.378 0.000 0.919 399 Q CB 0.002 28.151 28.738 -0.981 0.000 1.051 399 Q HN 0.472 nan 8.270 nan 0.000 0.538 400 N N 0.039 118.638 118.700 -0.167 0.000 2.187 400 N HA 0.089 4.829 4.740 -0.000 0.000 0.212 400 N C -0.441 174.985 175.510 -0.139 0.000 1.152 400 N CA 0.010 53.006 53.050 -0.090 0.000 0.872 400 N CB 0.917 39.408 38.487 0.008 0.000 1.025 400 N HN -0.099 nan 8.380 nan 0.000 0.514 401 S N -0.566 114.994 115.700 -0.234 0.000 3.561 401 S HA -0.217 4.253 4.470 -0.000 0.000 0.318 401 S C 0.612 174.969 174.600 -0.405 0.000 1.181 401 S CA 0.562 58.367 58.200 -0.658 0.000 0.916 401 S CB -1.645 61.180 63.200 -0.625 0.000 0.966 401 S HN 0.649 nan 8.310 nan 0.000 0.550 402 A N 0.596 123.353 122.820 -0.104 0.000 2.366 402 A HA 0.561 4.881 4.320 -0.000 0.000 0.250 402 A C 0.657 178.320 177.584 0.131 0.000 1.099 402 A CA 0.420 52.478 52.037 0.034 0.000 0.794 402 A CB 0.308 19.362 19.000 0.091 0.000 1.056 402 A HN 0.418 nan 8.150 nan 0.000 0.499 403 T N 1.376 116.042 114.554 0.185 0.000 2.840 403 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 403 T C -0.108 174.803 174.700 0.351 0.000 0.991 403 T CA -0.460 61.796 62.100 0.260 0.000 0.964 403 T CB 1.024 69.994 68.868 0.171 0.000 0.954 403 T HN 0.786 nan 8.240 nan 0.000 0.438 404 E N 2.723 123.184 120.200 0.435 0.000 2.409 404 E HA 0.130 4.480 4.350 -0.000 0.000 0.257 404 E C -0.638 176.232 176.600 0.451 0.000 1.150 404 E CA -0.658 55.977 56.400 0.391 0.000 0.942 404 E CB 0.737 30.621 29.700 0.306 0.000 0.979 404 E HN 0.636 nan 8.360 nan 0.000 0.447 405 Y N 0.682 121.064 120.300 0.136 0.000 2.425 405 Y HA 0.220 4.770 4.550 0.000 0.000 0.331 405 Y C 0.375 176.111 175.900 -0.274 0.000 1.157 405 Y CA -0.161 57.966 58.100 0.046 0.000 1.372 405 Y CB 0.657 39.135 38.460 0.029 0.000 1.253 405 Y HN 0.688 nan 8.280 nan 0.000 0.536 406 A N 5.433 127.686 122.820 -0.944 0.000 2.584 406 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 406 A C 0.133 177.250 177.584 -0.778 0.000 1.043 406 A CA 0.491 51.646 52.037 -1.471 0.000 0.756 406 A CB -0.900 17.486 19.000 -1.023 0.000 0.963 406 A HN 1.080 nan 8.150 nan 0.000 0.511 407 F N 0.533 120.062 119.950 -0.702 0.000 2.825 407 F HA -0.330 4.197 4.527 -0.000 0.000 0.358 407 F C 2.064 177.776 175.800 -0.146 0.000 0.639 407 F CA 1.361 59.170 58.000 -0.318 0.000 1.153 407 F CB -2.262 36.607 39.000 -0.218 0.000 1.610 407 F HN 0.752 nan 8.300 nan 0.000 0.305 408 S N -1.650 114.027 115.700 -0.039 0.000 2.406 408 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 408 S C 0.870 175.493 174.600 0.037 0.000 1.020 408 S CA 1.061 59.305 58.200 0.073 0.000 0.965 408 S CB -0.210 63.076 63.200 0.143 0.000 0.798 408 S HN 0.556 nan 8.310 nan 0.000 0.488 409 H N 2.198 121.215 119.070 -0.087 0.000 2.487 409 H HA 0.222 4.778 4.556 -0.000 0.000 0.333 409 H C 1.343 176.563 175.328 -0.180 0.000 1.114 409 H CA 0.610 56.579 56.048 -0.132 0.000 1.310 409 H CB 1.542 31.210 29.762 -0.156 0.000 1.462 409 H HN 0.582 nan 8.280 nan 0.000 0.516 410 E N 3.354 123.276 120.200 -0.463 0.000 2.171 410 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 410 E C 0.462 176.828 176.600 -0.391 0.000 0.997 410 E CA 1.455 57.586 56.400 -0.448 0.000 0.810 410 E CB -0.226 29.261 29.700 -0.354 0.000 0.738 410 E HN 0.547 nan 8.360 nan 0.000 0.467 411 Y N 1.204 121.543 120.300 0.065 0.000 2.497 411 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 411 Y C 1.761 177.454 175.900 -0.345 0.000 1.137 411 Y CA 0.659 58.685 58.100 -0.124 0.000 1.285 411 Y CB -0.886 37.593 38.460 0.031 0.000 0.991 411 Y HN 0.240 nan 8.280 nan 0.000 0.556 412 D N 0.016 120.345 120.400 -0.118 0.000 2.149 412 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 412 D C 1.236 177.447 176.300 -0.148 0.000 0.990 412 D CA 1.608 55.518 54.000 -0.150 0.000 0.839 412 D CB -0.097 40.660 40.800 -0.072 0.000 0.948 412 D HN 0.603 nan 8.370 nan 0.000 0.460 413 H N -2.083 116.936 119.070 -0.084 0.000 2.528 413 H HA 0.342 4.898 4.556 -0.000 0.000 0.282 413 H C -0.310 174.922 175.328 -0.159 0.000 1.097 413 H CA -0.815 55.226 56.048 -0.011 0.000 1.121 413 H CB -0.328 29.489 29.762 0.092 0.000 1.590 413 H HN 0.040 nan 8.280 nan 0.000 0.553 414 L N 0.785 121.654 121.223 -0.590 0.000 2.275 414 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 414 L C -1.310 175.029 176.870 -0.885 0.000 1.046 414 L CA -0.456 54.077 54.840 -0.512 0.000 0.805 414 L CB 0.347 42.160 42.059 -0.410 0.000 1.193 414 L HN 0.293 nan 8.230 nan 0.000 0.426 415 F N 3.991 123.899 119.950 -0.070 0.000 2.605 415 F HA 0.388 4.915 4.527 0.000 0.000 0.391 415 F C 0.129 175.935 175.800 0.010 0.000 1.429 415 F CA -0.625 57.364 58.000 -0.019 0.000 1.138 415 F CB 0.189 39.191 39.000 0.004 0.000 1.198 415 F HN 0.333 nan 8.300 nan 0.000 0.516 416 K N 1.870 122.294 120.400 0.040 0.000 2.098 416 K HA 0.465 4.785 4.320 -0.000 0.000 0.258 416 K C -2.574 174.191 176.600 0.274 0.000 0.973 416 K CA -1.771 54.593 56.287 0.129 0.000 0.898 416 K CB 1.071 33.626 32.500 0.091 0.000 1.057 416 K HN -0.142 nan 8.250 nan 0.000 0.447 417 P HA 0.152 nan 4.420 nan 0.000 0.271 417 P C -0.173 177.267 177.300 0.234 0.000 1.216 417 P CA 0.064 63.303 63.100 0.231 0.000 0.776 417 P CB 0.979 32.761 31.700 0.137 0.000 0.881 418 G N 1.514 110.383 108.800 0.115 0.000 2.345 418 G HA2 0.405 4.365 3.960 -0.000 0.000 0.285 418 G HA3 0.405 4.365 3.960 -0.000 0.000 0.285 418 G C -1.537 173.242 174.900 -0.203 0.000 1.297 418 G CA -0.549 44.402 45.100 -0.249 0.000 0.875 418 G HN 0.657 nan 8.290 nan 0.000 0.506 419 I N -2.835 117.433 120.570 -0.504 0.000 2.892 419 I HA 0.825 4.995 4.170 -0.000 0.000 0.306 419 I C -1.389 174.438 176.117 -0.482 0.000 1.078 419 I CA -1.548 59.562 61.300 -0.318 0.000 1.032 419 I CB 2.328 40.131 38.000 -0.329 0.000 1.229 419 I HN 0.468 nan 8.210 nan 0.000 0.435 420 Y N 3.801 124.050 120.300 -0.084 0.000 2.331 420 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 420 Y C 0.297 176.110 175.900 -0.144 0.000 0.976 420 Y CA -0.825 57.241 58.100 -0.057 0.000 1.137 420 Y CB 1.831 40.314 38.460 0.038 0.000 1.172 420 Y HN 0.530 nan 8.280 nan 0.000 0.478 421 V N -0.573 119.309 119.914 -0.053 0.000 2.850 421 V HA 0.491 4.611 4.120 -0.000 0.000 0.315 421 V C -0.200 175.901 176.094 0.013 0.000 1.064 421 V CA -1.052 61.190 62.300 -0.097 0.000 0.979 421 V CB 1.941 33.652 31.823 -0.187 0.000 1.039 421 V HN 0.654 nan 8.190 nan 0.000 0.452 422 D N 1.684 122.072 120.400 -0.019 0.000 2.450 422 D HA 0.006 4.646 4.640 -0.000 0.000 0.247 422 D C 0.910 177.240 176.300 0.049 0.000 1.162 422 D CA 0.691 54.698 54.000 0.012 0.000 0.879 422 D CB 1.675 42.452 40.800 -0.039 0.000 1.163 422 D HN 0.576 nan 8.370 nan 0.000 0.472 423 V N 4.580 124.547 119.914 0.088 0.000 2.568 423 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 423 V C 1.936 178.087 176.094 0.095 0.000 1.072 423 V CA 1.609 63.975 62.300 0.111 0.000 1.084 423 V CB 0.067 31.971 31.823 0.135 0.000 0.676 423 V HN 0.565 nan 8.190 nan 0.000 0.469 424 V N 0.449 120.410 119.914 0.079 0.000 2.407 424 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 424 V C 2.422 178.581 176.094 0.107 0.000 1.041 424 V CA 2.140 64.498 62.300 0.096 0.000 1.040 424 V CB 0.050 31.927 31.823 0.091 0.000 0.671 424 V HN 0.788 nan 8.190 nan 0.000 0.455 425 S N -1.467 114.255 115.700 0.037 0.000 2.549 425 S HA 0.338 4.808 4.470 -0.000 0.000 0.225 425 S C 1.646 176.207 174.600 -0.064 0.000 1.039 425 S CA 0.819 58.981 58.200 -0.062 0.000 0.942 425 S CB 1.079 64.035 63.200 -0.408 0.000 0.881 425 S HN 1.113 nan 8.310 nan 0.000 0.503 426 G N 1.673 110.472 108.800 -0.001 0.000 2.162 426 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 426 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 426 G C -0.165 174.766 174.900 0.052 0.000 0.976 426 G CA 0.418 45.558 45.100 0.067 0.000 0.655 426 G HN 0.789 nan 8.290 nan 0.000 0.533 427 E N 1.510 121.664 120.200 -0.078 0.000 2.417 427 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 427 E C -1.988 174.538 176.600 -0.123 0.000 1.000 427 E CA -1.591 54.749 56.400 -0.099 0.000 0.919 427 E CB 0.554 30.156 29.700 -0.163 0.000 0.955 427 E HN 0.185 nan 8.360 nan 0.000 0.455 428 P HA -0.064 nan 4.420 nan 0.000 0.264 428 P C -0.284 176.845 177.300 -0.284 0.000 1.193 428 P CA 0.551 63.500 63.100 -0.252 0.000 0.763 428 P CB 0.609 32.178 31.700 -0.218 0.000 0.810 429 L N 1.481 122.497 121.223 -0.345 0.000 2.641 429 L HA 0.335 4.675 4.340 -0.000 0.000 0.207 429 L C 0.188 176.417 176.870 -1.067 0.000 1.049 429 L CA 0.432 54.879 54.840 -0.655 0.000 0.866 429 L CB 0.063 41.788 42.059 -0.556 0.000 1.264 429 L HN 0.228 nan 8.230 nan 0.000 0.483 430 F N -0.830 118.918 119.950 -0.338 0.000 2.588 430 F HA 0.450 4.977 4.527 -0.000 0.000 0.310 430 F C 0.177 175.916 175.800 -0.102 0.000 1.082 430 F CA -0.749 56.993 58.000 -0.430 0.000 0.929 430 F CB 1.944 40.190 39.000 -1.257 0.000 1.254 430 F HN -0.347 nan 8.300 nan 0.000 0.455 431 S N 0.180 115.990 115.700 0.183 0.000 2.541 431 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 431 S C 1.096 175.967 174.600 0.451 0.000 1.196 431 S CA -0.042 58.303 58.200 0.241 0.000 1.062 431 S CB 1.090 64.373 63.200 0.137 0.000 1.009 431 S HN 0.791 nan 8.310 nan 0.000 0.502 432 S N 4.147 120.115 115.700 0.447 0.000 2.419 432 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 432 S C 1.944 176.753 174.600 0.348 0.000 1.019 432 S CA 1.072 59.563 58.200 0.486 0.000 0.982 432 S CB -0.817 62.629 63.200 0.411 0.000 0.789 432 S HN 0.931 nan 8.310 nan 0.000 0.490 433 A N 1.944 124.922 122.820 0.263 0.000 2.019 433 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 433 A C 1.652 179.367 177.584 0.218 0.000 1.164 433 A CA 1.487 53.643 52.037 0.198 0.000 0.644 433 A CB -0.412 18.669 19.000 0.136 0.000 0.805 433 A HN 0.582 nan 8.150 nan 0.000 0.449 434 D N -1.003 119.573 120.400 0.295 0.000 2.368 434 D HA 0.112 4.752 4.640 -0.000 0.000 0.218 434 D C 0.315 176.867 176.300 0.419 0.000 1.112 434 D CA 0.138 54.332 54.000 0.323 0.000 0.834 434 D CB 0.237 41.224 40.800 0.312 0.000 0.953 434 D HN 0.439 nan 8.370 nan 0.000 0.505 435 K N 1.152 121.758 120.400 0.344 0.000 2.172 435 K HA 0.302 4.622 4.320 -0.000 0.000 0.276 435 K C -0.957 175.790 176.600 0.246 0.000 1.013 435 K CA -0.543 55.746 56.287 0.003 0.000 0.913 435 K CB 0.831 33.217 32.500 -0.189 0.000 1.055 435 K HN -0.049 nan 8.250 nan 0.000 0.461 436 Y N -0.421 119.874 120.300 -0.009 0.000 2.625 436 Y HA 0.361 4.911 4.550 0.000 0.000 0.338 436 Y C -1.212 174.759 175.900 0.117 0.000 1.123 436 Y CA -1.375 56.765 58.100 0.067 0.000 1.046 436 Y CB 1.262 39.728 38.460 0.009 0.000 1.299 436 Y HN 0.416 nan 8.280 nan 0.000 0.464 437 D N 1.574 121.948 120.400 -0.044 0.000 2.468 437 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 437 D C 0.771 176.979 176.300 -0.153 0.000 1.155 437 D CA 0.280 54.238 54.000 -0.069 0.000 0.924 437 D CB 0.907 41.625 40.800 -0.136 0.000 1.029 437 D HN 0.687 nan 8.370 nan 0.000 0.515 438 S N 2.025 117.468 115.700 -0.428 0.000 2.522 438 S HA 0.101 4.571 4.470 -0.000 0.000 0.227 438 S C 1.769 176.351 174.600 -0.030 0.000 0.986 438 S CA 0.492 58.554 58.200 -0.230 0.000 0.929 438 S CB -0.112 62.887 63.200 -0.336 0.000 0.769 438 S HN 0.656 nan 8.310 nan 0.000 0.529 439 G N 0.544 109.347 108.800 0.003 0.000 2.184 439 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 439 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 439 G C 1.065 176.058 174.900 0.155 0.000 0.975 439 G CA 0.567 45.740 45.100 0.121 0.000 0.642 439 G HN 1.353 nan 8.290 nan 0.000 0.536 440 C N -1.403 117.907 119.300 0.016 0.000 2.495 440 C HA 0.608 5.068 4.460 -0.000 0.000 0.275 440 C C 2.354 177.165 174.990 -0.299 0.000 1.392 440 C CA 1.222 60.250 59.018 0.017 0.000 1.766 440 C CB -0.471 27.312 27.740 0.072 0.000 1.933 440 C HN 2.285 nan 8.230 nan 0.000 0.519 441 G N -2.293 106.007 108.800 -0.833 0.000 2.260 441 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.179 441 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.179 441 G C -0.259 173.836 174.900 -1.342 0.000 1.002 441 G CA -0.013 43.879 45.100 -2.014 0.000 0.677 441 G HN 0.536 nan 8.290 nan 0.000 0.486 442 W N 0.082 121.124 121.300 -0.429 0.000 2.936 442 W HA 0.476 5.136 4.660 -0.000 0.000 0.338 442 W C -2.493 173.864 176.519 -0.270 0.000 1.121 442 W CA -2.314 54.873 57.345 -0.263 0.000 1.209 442 W CB 1.497 30.853 29.460 -0.172 0.000 1.420 442 W HN -0.124 nan 8.180 nan 0.000 0.516 443 P HA -0.090 nan 4.420 nan 0.000 0.261 443 P C -0.295 176.787 177.300 -0.364 0.000 1.173 443 P CA 1.129 64.033 63.100 -0.327 0.000 0.760 443 P CB 0.491 32.034 31.700 -0.261 0.000 0.783 444 S N 2.470 117.774 115.700 -0.659 0.000 2.526 444 S HA 0.818 5.288 4.470 -0.000 0.000 0.293 444 S C -0.987 173.159 174.600 -0.756 0.000 1.092 444 S CA -0.692 57.189 58.200 -0.532 0.000 0.980 444 S CB 1.083 63.928 63.200 -0.590 0.000 1.048 444 S HN 0.182 nan 8.310 nan 0.000 0.483 445 F N -0.054 119.883 119.950 -0.022 0.000 2.613 445 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 445 F C 1.544 177.582 175.800 0.396 0.000 1.075 445 F CA -0.919 57.154 58.000 0.123 0.000 0.945 445 F CB 2.226 41.109 39.000 -0.195 0.000 1.310 445 F HN 0.743 nan 8.300 nan 0.000 0.467 446 T N -2.003 112.869 114.554 0.531 0.000 3.057 446 T HA 0.264 4.614 4.350 -0.000 0.000 0.254 446 T C 0.273 175.207 174.700 0.390 0.000 1.094 446 T CA 0.177 62.517 62.100 0.400 0.000 1.088 446 T CB -0.025 68.948 68.868 0.174 0.000 0.934 446 T HN 0.712 nan 8.240 nan 0.000 0.497 447 R N -0.234 120.397 120.500 0.218 0.000 2.709 447 R HA 0.534 4.874 4.340 -0.000 0.000 0.270 447 R C -3.522 172.646 176.300 -0.220 0.000 1.038 447 R CA -1.919 54.131 56.100 -0.083 0.000 0.872 447 R CB 0.178 30.501 30.300 0.038 0.000 1.259 447 R HN -0.113 nan 8.270 nan 0.000 0.473 448 P HA 0.110 nan 4.420 nan 0.000 0.274 448 P C 0.416 177.493 177.300 -0.373 0.000 1.237 448 P CA -0.487 62.220 63.100 -0.655 0.000 0.793 448 P CB 0.989 32.305 31.700 -0.640 0.000 0.977 449 I N -0.656 119.662 120.570 -0.421 0.000 2.493 449 I HA -0.069 4.101 4.170 -0.000 0.000 0.254 449 I C 0.661 176.665 176.117 -0.188 0.000 1.160 449 I CA 1.428 62.590 61.300 -0.229 0.000 1.445 449 I CB 0.071 37.937 38.000 -0.223 0.000 1.086 449 I HN 0.354 nan 8.210 nan 0.000 0.433 450 D N -1.231 119.028 120.400 -0.234 0.000 2.756 450 D HA 0.242 4.882 4.640 -0.000 0.000 0.226 450 D C 0.573 176.756 176.300 -0.194 0.000 1.186 450 D CA 0.156 54.050 54.000 -0.178 0.000 0.845 450 D CB 2.252 42.953 40.800 -0.166 0.000 1.610 450 D HN 0.039 nan 8.370 nan 0.000 0.465 451 A N 3.409 126.144 122.820 -0.141 0.000 1.948 451 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 451 A C 1.651 179.150 177.584 -0.142 0.000 1.177 451 A CA 1.411 53.377 52.037 -0.118 0.000 0.636 451 A CB -0.182 18.773 19.000 -0.075 0.000 0.815 451 A HN 0.597 nan 8.150 nan 0.000 0.449 452 K N -0.028 120.264 120.400 -0.181 0.000 2.444 452 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 452 K C 1.633 178.047 176.600 -0.311 0.000 1.024 452 K CA 0.556 56.691 56.287 -0.253 0.000 1.077 452 K CB 0.138 32.453 32.500 -0.309 0.000 0.833 452 K HN 0.386 nan 8.250 nan 0.000 0.517 453 S N 0.917 116.465 115.700 -0.253 0.000 2.447 453 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 453 S C 0.982 175.482 174.600 -0.167 0.000 1.006 453 S CA 0.654 58.711 58.200 -0.240 0.000 0.957 453 S CB -0.132 62.866 63.200 -0.337 0.000 0.773 453 S HN 0.241 nan 8.310 nan 0.000 0.507 454 V N -0.885 118.941 119.914 -0.147 0.000 3.074 454 V HA 0.888 5.008 4.120 -0.000 0.000 0.314 454 V C -0.417 175.687 176.094 0.018 0.000 1.117 454 V CA -0.892 61.367 62.300 -0.067 0.000 1.014 454 V CB 1.767 33.526 31.823 -0.107 0.000 1.057 454 V HN 0.165 nan 8.190 nan 0.000 0.438 455 T N -0.857 113.733 114.554 0.060 0.000 2.907 455 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 455 T C -0.758 173.902 174.700 -0.066 0.000 1.043 455 T CA -0.621 61.493 62.100 0.022 0.000 1.003 455 T CB 2.093 71.041 68.868 0.133 0.000 1.084 455 T HN 0.885 nan 8.240 nan 0.000 0.483 456 E N 0.771 120.796 120.200 -0.291 0.000 2.195 456 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 456 E C -1.189 175.025 176.600 -0.643 0.000 0.923 456 E CA -0.858 55.363 56.400 -0.298 0.000 0.790 456 E CB 1.283 30.872 29.700 -0.185 0.000 1.155 456 E HN 0.706 nan 8.360 nan 0.000 0.402 457 H N 0.253 119.258 119.070 -0.109 0.000 2.771 457 H HA 0.201 4.757 4.556 0.000 0.000 0.361 457 H C -1.159 174.064 175.328 -0.176 0.000 1.108 457 H CA -0.864 55.116 56.048 -0.113 0.000 1.201 457 H CB 1.260 30.968 29.762 -0.091 0.000 1.681 457 H HN 0.308 nan 8.280 nan 0.000 0.534 458 D N 1.480 121.803 120.400 -0.128 0.000 2.425 458 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 458 D C -0.225 175.819 176.300 -0.427 0.000 1.147 458 D CA 0.463 54.228 54.000 -0.392 0.000 0.879 458 D CB 0.932 41.358 40.800 -0.624 0.000 1.179 458 D HN 0.474 nan 8.370 nan 0.000 0.456 459 D N 1.734 121.865 120.400 -0.449 0.000 2.471 459 D HA 0.135 4.775 4.640 -0.000 0.000 0.245 459 D C -0.497 175.601 176.300 -0.337 0.000 1.116 459 D CA -0.646 53.197 54.000 -0.262 0.000 0.853 459 D CB 0.247 41.053 40.800 0.011 0.000 1.123 459 D HN 0.071 nan 8.370 nan 0.000 0.540 460 F N 1.183 121.119 119.950 -0.024 0.000 2.645 460 F HA 0.224 4.751 4.527 -0.000 0.000 0.300 460 F C 1.212 176.951 175.800 -0.101 0.000 1.115 460 F CA -0.370 57.609 58.000 -0.035 0.000 1.355 460 F CB -0.104 38.882 39.000 -0.024 0.000 1.026 460 F HN 0.123 nan 8.300 nan 0.000 0.536 461 S N 0.083 115.727 115.700 -0.093 0.000 2.558 461 S HA -0.057 4.413 4.470 -0.000 0.000 0.291 461 S C -0.246 174.143 174.600 -0.351 0.000 1.306 461 S CA 0.141 58.069 58.200 -0.453 0.000 1.056 461 S CB -0.258 62.402 63.200 -0.900 0.000 0.836 461 S HN 0.451 nan 8.310 nan 0.000 0.504 462 Y N -0.324 120.012 120.300 0.060 0.000 4.272 462 Y HA -0.312 4.238 4.550 -0.000 0.000 0.232 462 Y C 0.326 176.258 175.900 0.052 0.000 1.149 462 Y CA 0.207 58.332 58.100 0.042 0.000 1.961 462 Y CB -3.091 35.382 38.460 0.020 0.000 1.611 462 Y HN 0.931 nan 8.280 nan 0.000 0.682 466 R N 1.063 121.520 120.500 -0.072 0.000 2.854 466 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 466 R C -0.779 175.464 176.300 -0.094 0.000 0.994 466 R CA -0.942 55.139 56.100 -0.031 0.000 0.945 466 R CB 2.438 32.762 30.300 0.040 0.000 1.194 466 R HN 0.352 nan 8.270 nan 0.000 0.476 467 T N 1.519 115.979 114.554 -0.157 0.000 2.738 467 T HA 0.103 4.453 4.350 -0.000 0.000 0.298 467 T C -0.245 174.328 174.700 -0.213 0.000 0.962 467 T CA -0.411 61.576 62.100 -0.189 0.000 0.972 467 T CB 0.715 69.447 68.868 -0.226 0.000 0.928 467 T HN 0.387 nan 8.240 nan 0.000 0.474 468 E N 2.964 123.034 120.200 -0.216 0.000 2.354 468 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 468 E C -0.888 175.578 176.600 -0.223 0.000 1.036 468 E CA -0.411 55.723 56.400 -0.443 0.000 0.876 468 E CB 0.746 30.281 29.700 -0.275 0.000 1.009 468 E HN 0.280 nan 8.360 nan 0.000 0.416 469 V N 5.541 125.298 119.914 -0.261 0.000 2.417 469 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 469 V C -0.002 176.046 176.094 -0.077 0.000 1.024 469 V CA -0.560 61.697 62.300 -0.071 0.000 0.861 469 V CB 1.444 33.298 31.823 0.051 0.000 0.985 469 V HN 0.673 nan 8.190 nan 0.000 0.436 470 R N 2.129 122.650 120.500 0.034 0.000 2.854 470 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 470 R C -0.178 176.132 176.300 0.016 0.000 0.996 470 R CA -0.633 55.472 56.100 0.008 0.000 0.961 470 R CB 2.189 32.499 30.300 0.016 0.000 1.182 470 R HN 0.797 nan 8.270 nan 0.000 0.479 471 S N -0.656 115.037 115.700 -0.011 0.000 2.592 471 S HA 0.017 4.487 4.470 -0.000 0.000 0.271 471 S C 0.850 175.460 174.600 0.016 0.000 1.326 471 S CA -0.372 57.814 58.200 -0.022 0.000 1.024 471 S CB 1.213 64.387 63.200 -0.044 0.000 0.921 471 S HN 0.836 nan 8.310 nan 0.000 0.527 472 H N 2.200 121.227 119.070 -0.071 0.000 2.299 472 H HA 0.090 4.646 4.556 0.000 0.000 0.302 472 H C 2.084 177.401 175.328 -0.018 0.000 1.078 472 H CA 2.341 58.364 56.048 -0.041 0.000 1.323 472 H CB -0.686 29.035 29.762 -0.068 0.000 1.381 472 H HN 0.771 nan 8.280 nan 0.000 0.498 473 A N 0.281 123.073 122.820 -0.047 0.000 1.855 473 A HA 0.179 4.499 4.320 -0.000 0.000 0.213 473 A C 2.364 179.978 177.584 0.050 0.000 1.195 473 A CA 1.340 53.341 52.037 -0.061 0.000 0.610 473 A CB -0.980 17.919 19.000 -0.168 0.000 0.837 473 A HN 0.564 nan 8.150 nan 0.000 0.444 474 A N -1.634 121.199 122.820 0.022 0.000 2.195 474 A HA 0.317 4.637 4.320 -0.000 0.000 0.210 474 A C 0.763 178.372 177.584 0.042 0.000 1.165 474 A CA 1.150 53.265 52.037 0.131 0.000 0.806 474 A CB -0.244 18.817 19.000 0.103 0.000 0.847 474 A HN 0.597 nan 8.150 nan 0.000 0.482 475 D N -0.305 120.090 120.400 -0.009 0.000 2.723 475 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 475 D C -0.462 175.820 176.300 -0.031 0.000 1.138 475 D CA 0.880 54.860 54.000 -0.033 0.000 0.676 475 D CB -1.734 39.036 40.800 -0.051 0.000 1.069 475 D HN 0.289 nan 8.370 nan 0.000 0.430 476 S N 0.336 116.026 115.700 -0.015 0.000 2.548 476 S HA 0.185 4.655 4.470 -0.000 0.000 0.277 476 S C 0.069 174.671 174.600 0.004 0.000 1.315 476 S CA -0.579 57.618 58.200 -0.006 0.000 1.050 476 S CB 0.971 64.174 63.200 0.005 0.000 0.918 476 S HN 0.484 nan 8.310 nan 0.000 0.497 477 H N 2.531 121.560 119.070 -0.069 0.000 2.964 477 H HA 0.155 4.711 4.556 0.000 0.000 0.328 477 H C 0.459 175.774 175.328 -0.022 0.000 1.030 477 H CA 0.355 56.362 56.048 -0.068 0.000 1.445 477 H CB 0.164 29.882 29.762 -0.075 0.000 1.449 477 H HN 0.564 nan 8.280 nan 0.000 0.581 478 L N 3.658 124.543 121.223 -0.563 0.000 2.515 478 L HA 0.435 4.775 4.340 -0.000 0.000 0.202 478 L C 1.394 177.979 176.870 -0.475 0.000 1.056 478 L CA 0.525 55.164 54.840 -0.334 0.000 0.847 478 L CB 0.125 42.143 42.059 -0.067 0.000 1.131 478 L HN 0.850 nan 8.230 nan 0.000 0.484 479 G N -1.911 106.484 108.800 -0.674 0.000 2.498 479 G HA2 0.263 4.223 3.960 -0.000 0.000 0.181 479 G HA3 0.263 4.223 3.960 -0.000 0.000 0.181 479 G C -1.790 172.873 174.900 -0.395 0.000 1.169 479 G CA -0.595 44.306 45.100 -0.332 0.000 0.992 479 G HN 0.110 nan 8.290 nan 0.000 0.490 480 H N -2.132 116.820 119.070 -0.197 0.000 2.980 480 H HA 0.709 5.265 4.556 -0.000 0.000 0.367 480 H C -1.071 173.923 175.328 -0.556 0.000 1.206 480 H CA -0.312 55.498 56.048 -0.396 0.000 1.126 480 H CB 2.404 31.835 29.762 -0.550 0.000 1.838 480 H HN 0.582 nan 8.280 nan 0.000 0.552 481 V N 3.081 122.603 119.914 -0.653 0.000 2.495 481 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 481 V C -1.477 174.127 176.094 -0.816 0.000 1.031 481 V CA -0.405 61.441 62.300 -0.757 0.000 0.871 481 V CB 0.513 31.717 31.823 -1.032 0.000 0.988 481 V HN 0.572 nan 8.190 nan 0.000 0.432 482 F N 6.551 126.400 119.950 -0.167 0.000 2.538 482 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 482 F C -1.863 173.891 175.800 -0.078 0.000 1.066 482 F CA -2.247 55.697 58.000 -0.093 0.000 0.946 482 F CB 2.196 41.160 39.000 -0.061 0.000 1.199 482 F HN 0.341 nan 8.300 nan 0.000 0.473 483 P HA 0.140 nan 4.420 nan 0.000 0.236 483 P C -0.618 176.733 177.300 0.084 0.000 1.749 483 P CA 0.095 63.239 63.100 0.075 0.000 0.994 483 P CB -0.313 31.417 31.700 0.050 0.000 1.599 484 D N -1.825 118.645 120.400 0.116 0.000 2.623 484 D HA 0.215 4.855 4.640 -0.000 0.000 0.252 484 D C 0.804 177.164 176.300 0.100 0.000 1.294 484 D CA -0.662 53.388 54.000 0.084 0.000 0.824 484 D CB -0.207 40.624 40.800 0.052 0.000 1.070 484 D HN -0.018 nan 8.370 nan 0.000 0.487 485 G N 0.945 109.811 108.800 0.110 0.000 2.562 485 G HA2 0.483 4.443 3.960 -0.000 0.000 0.275 485 G HA3 0.483 4.443 3.960 -0.000 0.000 0.275 485 G C -2.410 172.496 174.900 0.011 0.000 1.196 485 G CA -1.400 43.762 45.100 0.103 0.000 0.908 485 G HN 0.007 nan 8.290 nan 0.000 0.524 486 P HA 0.177 nan 4.420 nan 0.000 0.268 486 P C 0.213 177.479 177.300 -0.058 0.000 1.204 486 P CA -0.383 62.667 63.100 -0.084 0.000 0.768 486 P CB 1.464 33.063 31.700 -0.168 0.000 0.842 487 R N 2.204 122.686 120.500 -0.029 0.000 2.115 487 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 487 R C 1.701 177.988 176.300 -0.021 0.000 1.111 487 R CA 1.636 57.728 56.100 -0.015 0.000 0.976 487 R CB -0.866 29.430 30.300 -0.006 0.000 0.870 487 R HN 0.611 nan 8.270 nan 0.000 0.445 488 D N -0.165 120.215 120.400 -0.034 0.000 2.350 488 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 488 D C 0.328 176.605 176.300 -0.039 0.000 0.968 488 D CA 0.789 54.770 54.000 -0.032 0.000 0.894 488 D CB 0.033 40.813 40.800 -0.033 0.000 0.909 488 D HN 0.211 nan 8.370 nan 0.000 0.520 489 K N -0.307 120.057 120.400 -0.061 0.000 2.514 489 K HA 0.337 4.657 4.320 -0.000 0.000 0.207 489 K C 0.786 177.379 176.600 -0.012 0.000 1.035 489 K CA 0.233 56.486 56.287 -0.056 0.000 1.113 489 K CB 1.154 33.573 32.500 -0.134 0.000 0.846 489 K HN 0.201 nan 8.250 nan 0.000 0.491 490 G N 0.133 108.934 108.800 0.001 0.000 2.195 490 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 490 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 490 G C 0.760 175.683 174.900 0.038 0.000 0.990 490 G CA -0.066 45.052 45.100 0.029 0.000 0.639 490 G HN 0.476 nan 8.290 nan 0.000 0.514 491 G N -1.021 107.794 108.800 0.024 0.000 2.205 491 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.261 491 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.261 491 G C 0.370 175.306 174.900 0.059 0.000 0.980 491 G CA 0.768 45.888 45.100 0.033 0.000 0.632 491 G HN 1.389 nan 8.290 nan 0.000 0.533 492 L N 0.110 121.388 121.223 0.093 0.000 2.322 492 L HA 0.694 5.034 4.340 -0.000 0.000 0.279 492 L C 0.664 177.648 176.870 0.190 0.000 1.036 492 L CA -0.981 53.917 54.840 0.097 0.000 0.807 492 L CB 1.835 43.956 42.059 0.102 0.000 1.226 492 L HN 0.211 nan 8.230 nan 0.000 0.433 493 R N 2.324 122.920 120.500 0.159 0.000 2.371 493 R HA 0.325 4.665 4.340 -0.000 0.000 0.312 493 R C -1.657 174.745 176.300 0.170 0.000 0.980 493 R CA -0.542 55.737 56.100 0.299 0.000 0.867 493 R CB 0.749 31.243 30.300 0.323 0.000 1.163 493 R HN 0.444 nan 8.270 nan 0.000 0.492 494 Y N 3.593 124.019 120.300 0.209 0.000 2.504 494 Y HA 0.205 4.755 4.550 -0.000 0.000 0.351 494 Y C 0.067 176.018 175.900 0.084 0.000 0.988 494 Y CA -0.338 57.839 58.100 0.128 0.000 1.239 494 Y CB 0.966 39.522 38.460 0.159 0.000 1.128 494 Y HN 0.497 nan 8.280 nan 0.000 0.525 495 C N 6.311 125.712 119.300 0.168 0.000 2.256 495 C HA 0.460 4.920 4.460 -0.000 0.000 0.333 495 C C -0.093 174.933 174.990 0.060 0.000 1.183 495 C CA -0.924 58.163 59.018 0.115 0.000 1.692 495 C CB -1.638 26.182 27.740 0.134 0.000 2.274 495 C HN 0.478 nan 8.230 nan 0.000 0.509 496 I N 3.939 124.544 120.570 0.059 0.000 2.465 496 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 496 I C 0.009 176.182 176.117 0.094 0.000 1.014 496 I CA -0.599 60.714 61.300 0.022 0.000 1.093 496 I CB 1.125 39.070 38.000 -0.093 0.000 1.267 496 I HN 0.589 nan 8.210 nan 0.000 0.431 497 N N 4.271 123.029 118.700 0.096 0.000 2.468 497 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 497 N C 1.303 176.811 175.510 -0.005 0.000 1.199 497 N CA 0.241 53.382 53.050 0.153 0.000 0.928 497 N CB 1.589 40.175 38.487 0.164 0.000 1.059 497 N HN 0.894 nan 8.380 nan 0.000 0.467 498 G N 2.204 110.891 108.800 -0.189 0.000 2.450 498 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 498 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 498 G C 1.442 175.912 174.900 -0.716 0.000 1.130 498 G CA 0.999 45.665 45.100 -0.723 0.000 0.760 498 G HN 0.657 nan 8.290 nan 0.000 0.557 499 A N 1.125 123.764 122.820 -0.302 0.000 2.024 499 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 499 A C 2.618 180.244 177.584 0.070 0.000 1.164 499 A CA 2.335 54.386 52.037 0.023 0.000 0.643 499 A CB -0.527 18.554 19.000 0.134 0.000 0.806 499 A HN 0.801 nan 8.150 nan 0.000 0.451 500 S N -1.391 114.345 115.700 0.059 0.000 2.603 500 S HA 0.373 4.843 4.470 -0.000 0.000 0.220 500 S C 0.388 175.065 174.600 0.128 0.000 0.967 500 S CA -0.193 58.059 58.200 0.087 0.000 0.920 500 S CB -0.425 62.810 63.200 0.058 0.000 0.773 500 S HN 0.343 nan 8.310 nan 0.000 0.529 501 L N 0.907 122.245 121.223 0.191 0.000 2.341 501 L HA 0.614 4.954 4.340 -0.000 0.000 0.267 501 L C -0.461 176.672 176.870 0.439 0.000 1.009 501 L CA -0.876 54.151 54.840 0.312 0.000 0.819 501 L CB 2.100 44.410 42.059 0.419 0.000 1.323 501 L HN 0.016 nan 8.230 nan 0.000 0.425 502 K N 1.626 122.221 120.400 0.325 0.000 2.376 502 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 502 K C -1.441 175.220 176.600 0.102 0.000 0.939 502 K CA -0.536 55.938 56.287 0.313 0.000 0.809 502 K CB 1.593 34.207 32.500 0.191 0.000 1.121 502 K HN 0.361 nan 8.250 nan 0.000 0.425 503 F N 6.396 126.246 119.950 -0.167 0.000 2.420 503 F HA 0.376 4.903 4.527 -0.000 0.000 0.352 503 F C -0.573 175.042 175.800 -0.308 0.000 1.108 503 F CA -0.945 56.700 58.000 -0.592 0.000 1.162 503 F CB 0.552 39.036 39.000 -0.861 0.000 1.118 503 F HN 0.322 nan 8.300 nan 0.000 0.510 504 I N 8.539 128.524 120.570 -0.975 0.000 2.330 504 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 504 I C -2.430 172.995 176.117 -1.153 0.000 1.025 504 I CA -2.657 58.187 61.300 -0.761 0.000 1.197 504 I CB 0.721 38.446 38.000 -0.458 0.000 1.358 504 I HN 0.374 nan 8.210 nan 0.000 0.467 505 P HA 0.028 nan 4.420 nan 0.000 0.268 505 P C 1.116 178.222 177.300 -0.323 0.000 1.205 505 P CA -0.345 62.380 63.100 -0.625 0.000 0.771 505 P CB 0.944 32.557 31.700 -0.145 0.000 0.858 506 L N 3.987 125.094 121.223 -0.193 0.000 2.054 506 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 506 L C 1.944 178.778 176.870 -0.059 0.000 1.081 506 L CA 2.124 56.908 54.840 -0.092 0.000 0.780 506 L CB -1.168 40.880 42.059 -0.018 0.000 0.893 506 L HN 0.444 nan 8.230 nan 0.000 0.438 507 E N -0.498 119.679 120.200 -0.038 0.000 2.333 507 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 507 E C 0.928 177.513 176.600 -0.025 0.000 1.007 507 E CA 0.633 57.022 56.400 -0.018 0.000 0.845 507 E CB -0.390 29.311 29.700 0.001 0.000 0.766 507 E HN 0.682 nan 8.360 nan 0.000 0.507 511 A N 1.438 124.239 122.820 -0.033 0.000 1.978 511 A HA 0.054 4.374 4.320 -0.000 0.000 0.220 511 A C 2.012 179.553 177.584 -0.072 0.000 1.170 511 A CA 2.701 54.713 52.037 -0.042 0.000 0.636 511 A CB -0.477 18.508 19.000 -0.025 0.000 0.810 511 A HN 0.296 nan 8.150 nan 0.000 0.448 512 A N -2.239 120.533 122.820 -0.080 0.000 2.251 512 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 512 A C 1.733 179.049 177.584 -0.447 0.000 1.187 512 A CA 1.141 53.084 52.037 -0.157 0.000 0.823 512 A CB -0.768 18.239 19.000 0.012 0.000 0.846 512 A HN 1.900 nan 8.150 nan 0.000 0.486 513 G N -2.246 106.350 108.800 -0.341 0.000 2.157 513 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.239 513 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.239 513 G C 0.219 174.861 174.900 -0.430 0.000 0.982 513 G CA 0.472 45.339 45.100 -0.388 0.000 0.650 513 G HN 0.516 nan 8.290 nan 0.000 0.527 514 Y N 0.910 121.172 120.300 -0.064 0.000 2.571 514 Y HA 0.419 4.969 4.550 -0.000 0.000 0.275 514 Y C 2.361 178.223 175.900 -0.063 0.000 1.179 514 Y CA -0.031 58.026 58.100 -0.072 0.000 1.242 514 Y CB -0.030 38.373 38.460 -0.095 0.000 1.126 514 Y HN 0.193 nan 8.280 nan 0.000 0.524 515 G N 0.664 109.486 108.800 0.037 0.000 2.469 515 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 515 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 515 G C 1.883 176.794 174.900 0.017 0.000 1.136 515 G CA 1.036 46.146 45.100 0.018 0.000 0.759 515 G HN 0.472 nan 8.290 nan 0.000 0.562 516 A N -0.106 122.723 122.820 0.015 0.000 2.178 516 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 516 A C 2.124 179.714 177.584 0.010 0.000 1.157 516 A CA 0.859 52.901 52.037 0.008 0.000 0.689 516 A CB -0.186 18.814 19.000 0.001 0.000 0.787 516 A HN 0.393 nan 8.150 nan 0.000 0.465 517 L N -1.910 119.327 121.223 0.024 0.000 2.640 517 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 517 L C 1.879 178.747 176.870 -0.003 0.000 1.123 517 L CA 0.031 54.873 54.840 0.004 0.000 0.900 517 L CB 0.029 42.086 42.059 -0.004 0.000 1.146 517 L HN 0.205 nan 8.230 nan 0.000 0.484 518 K N 0.531 120.934 120.400 0.004 0.000 2.160 518 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 518 K C 2.281 178.883 176.600 0.004 0.000 1.047 518 K CA 1.764 58.051 56.287 0.000 0.000 0.930 518 K CB -0.055 32.447 32.500 0.003 0.000 0.720 518 K HN 0.366 nan 8.250 nan 0.000 0.450 519 S N 0.641 116.344 115.700 0.004 0.000 2.474 519 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 519 S C 1.436 176.042 174.600 0.010 0.000 0.997 519 S CA 0.765 58.969 58.200 0.007 0.000 0.949 519 S CB -0.034 63.168 63.200 0.003 0.000 0.766 519 S HN 0.203 nan 8.310 nan 0.000 0.517 520 K N 0.766 121.170 120.400 0.006 0.000 2.418 520 K HA 0.312 4.632 4.320 -0.000 0.000 0.195 520 K C 0.218 176.838 176.600 0.033 0.000 1.035 520 K CA 0.291 56.585 56.287 0.012 0.000 1.003 520 K CB -0.217 32.279 32.500 -0.007 0.000 0.793 520 K HN 0.269 nan 8.250 nan 0.000 0.494 521 V N 0.000 119.931 119.914 0.029 0.000 2.409 521 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 521 V CA 0.000 62.327 62.300 0.045 0.000 1.235 521 V CB 0.000 31.857 31.823 0.057 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556