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 1w1h_1_C DATA FIRST_RESID 411 DATA SEQUENCE NIEQYIHDLD SNSFELDLQF SEDEKRLLLE KQAGGNPWHQ FVENNLILKM DATA SEQUENCE GPVDKRKGLF ARRRQLLLTE GPHLYYVDPV NKVLKGEIPW SQELRPEAKN DATA SEQUENCE FKTFFVHTPN RTYYLMDPSG NAHKWCRKIQ EVWRQRYQ 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 411 N HA 0.000 nan 4.740 nan 0.000 0.220 411 N C 0.000 175.522 175.510 0.019 0.000 1.280 411 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 411 N CB 0.000 38.490 38.487 0.005 0.000 1.341 412 I N -1.041 119.546 120.570 0.029 0.000 4.187 412 I HA 0.398 4.568 4.170 -0.000 0.000 0.326 412 I C 1.187 177.320 176.117 0.027 0.000 1.302 412 I CA 0.086 61.458 61.300 0.120 0.000 1.196 412 I CB 0.153 38.221 38.000 0.113 0.000 1.095 412 I HN -0.015 nan 8.210 nan 0.000 0.411 413 E N 2.534 122.708 120.200 -0.045 0.000 2.333 413 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 413 E C 2.028 178.570 176.600 -0.097 0.000 1.007 413 E CA 1.421 57.788 56.400 -0.055 0.000 0.845 413 E CB -0.148 29.521 29.700 -0.051 0.000 0.766 413 E HN 0.805 nan 8.360 nan 0.000 0.507 414 Q N -0.512 119.147 119.800 -0.234 0.000 2.364 414 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 414 Q C 0.847 176.633 176.000 -0.356 0.000 0.977 414 Q CA 1.193 56.790 55.803 -0.344 0.000 0.885 414 Q CB -0.312 28.125 28.738 -0.501 0.000 0.941 414 Q HN 0.318 nan 8.270 nan 0.000 0.464 415 Y N 0.421 120.759 120.300 0.062 0.000 2.457 415 Y HA 0.396 4.945 4.550 -0.000 0.000 0.263 415 Y C 0.315 176.280 175.900 0.107 0.000 1.164 415 Y CA -0.515 57.649 58.100 0.107 0.000 1.274 415 Y CB 0.601 39.154 38.460 0.154 0.000 1.097 415 Y HN 0.015 nan 8.280 nan 0.000 0.523 416 I N 0.632 121.297 120.570 0.158 0.000 2.362 416 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 416 I C -0.325 175.894 176.117 0.171 0.000 0.994 416 I CA -0.569 60.810 61.300 0.132 0.000 1.158 416 I CB 1.134 39.130 38.000 -0.006 0.000 1.315 416 I HN 0.128 nan 8.210 nan 0.000 0.451 417 H N 6.573 125.714 119.070 0.118 0.000 2.595 417 H HA 0.274 4.829 4.556 -0.000 0.000 0.313 417 H C -1.267 174.134 175.328 0.122 0.000 1.023 417 H CA -0.839 55.260 56.048 0.086 0.000 1.218 417 H CB 1.140 30.940 29.762 0.063 0.000 1.403 417 H HN 0.532 nan 8.280 nan 0.000 0.477 418 D N 6.571 126.864 120.400 -0.179 0.000 2.380 418 D HA 0.013 4.653 4.640 -0.000 0.000 0.230 418 D C 1.173 177.243 176.300 -0.383 0.000 1.154 418 D CA -0.305 53.588 54.000 -0.179 0.000 0.859 418 D CB 1.977 42.752 40.800 -0.042 0.000 1.045 418 D HN 0.557 nan 8.370 nan 0.000 0.495 419 L N 1.806 122.785 121.223 -0.407 0.000 2.093 419 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 419 L C 0.988 177.808 176.870 -0.083 0.000 1.085 419 L CA 1.568 56.243 54.840 -0.275 0.000 0.755 419 L CB -0.150 41.805 42.059 -0.173 0.000 0.904 419 L HN 0.414 nan 8.230 nan 0.000 0.435 420 D N -3.717 116.660 120.400 -0.039 0.000 2.769 420 D HA 0.111 4.751 4.640 -0.000 0.000 0.309 420 D C -0.932 175.398 176.300 0.051 0.000 1.315 420 D CA -0.477 53.533 54.000 0.017 0.000 0.780 420 D CB 0.983 41.804 40.800 0.034 0.000 1.312 420 D HN -0.299 nan 8.370 nan 0.000 0.437 421 S N 0.901 116.640 115.700 0.065 0.000 2.558 421 S HA 0.090 4.560 4.470 -0.000 0.000 0.293 421 S C 0.892 175.574 174.600 0.137 0.000 1.292 421 S CA 0.952 59.207 58.200 0.093 0.000 1.063 421 S CB -0.062 63.189 63.200 0.085 0.000 0.831 421 S HN 0.624 nan 8.310 nan 0.000 0.499 422 N N 0.669 119.484 118.700 0.192 0.000 2.800 422 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 422 N C -0.672 174.978 175.510 0.233 0.000 1.078 422 N CA 1.268 54.483 53.050 0.275 0.000 0.804 422 N CB -0.995 37.664 38.487 0.287 0.000 1.135 422 N HN 0.449 nan 8.380 nan 0.000 0.565 423 S N 0.166 115.977 115.700 0.186 0.000 2.775 423 S HA 0.617 5.087 4.470 -0.000 0.000 0.277 423 S C -1.073 173.570 174.600 0.071 0.000 1.156 423 S CA -0.524 57.719 58.200 0.072 0.000 1.081 423 S CB -0.109 63.115 63.200 0.040 0.000 1.054 423 S HN 0.466 nan 8.310 nan 0.000 0.482 424 F N 2.249 122.153 119.950 -0.077 0.000 2.643 424 F HA 0.901 5.428 4.527 -0.000 0.000 0.314 424 F C -0.954 174.772 175.800 -0.123 0.000 1.096 424 F CA -0.943 56.985 58.000 -0.120 0.000 0.953 424 F CB 1.089 40.058 39.000 -0.052 0.000 1.345 424 F HN 0.480 nan 8.300 nan 0.000 0.468 425 E N 2.074 122.336 120.200 0.103 0.000 2.393 425 E HA 0.647 4.997 4.350 -0.000 0.000 0.273 425 E C -1.990 174.799 176.600 0.315 0.000 0.918 425 E CA -1.090 55.346 56.400 0.059 0.000 0.773 425 E CB 2.890 32.540 29.700 -0.084 0.000 1.275 425 E HN 0.776 nan 8.360 nan 0.000 0.451 426 L N 1.223 122.615 121.223 0.281 0.000 2.322 426 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 426 L C -0.197 176.840 176.870 0.279 0.000 1.036 426 L CA -1.193 53.839 54.840 0.319 0.000 0.807 426 L CB 1.374 43.642 42.059 0.348 0.000 1.226 426 L HN 0.641 nan 8.230 nan 0.000 0.433 427 D N 2.402 122.996 120.400 0.323 0.000 2.343 427 D HA 0.164 4.803 4.640 -0.000 0.000 0.255 427 D C 0.011 176.462 176.300 0.252 0.000 1.187 427 D CA 0.049 54.214 54.000 0.274 0.000 0.875 427 D CB 0.901 41.902 40.800 0.336 0.000 1.136 427 D HN 0.311 nan 8.370 nan 0.000 0.469 428 L N 4.413 125.677 121.223 0.069 0.000 2.727 428 L HA 0.146 4.486 4.340 -0.000 0.000 0.237 428 L C 0.613 177.268 176.870 -0.359 0.000 1.370 428 L CA -0.074 54.653 54.840 -0.188 0.000 1.248 428 L CB -0.568 41.420 42.059 -0.118 0.000 1.556 428 L HN 0.485 nan 8.230 nan 0.000 0.420 429 Q N 0.157 119.753 119.800 -0.341 0.000 2.227 429 Q HA 0.266 4.606 4.340 -0.000 0.000 0.332 429 Q C -0.496 175.253 176.000 -0.418 0.000 0.878 429 Q CA -0.615 55.004 55.803 -0.307 0.000 1.120 429 Q CB 0.198 28.911 28.738 -0.041 0.000 1.315 429 Q HN 0.296 nan 8.270 nan 0.000 0.414 430 F N -0.418 119.289 119.950 -0.406 0.000 2.440 430 F HA 0.812 5.339 4.527 -0.000 0.000 0.328 430 F C 0.509 176.161 175.800 -0.248 0.000 1.070 430 F CA -1.264 56.397 58.000 -0.564 0.000 1.011 430 F CB 0.717 39.268 39.000 -0.749 0.000 1.226 430 F HN 0.084 nan 8.300 nan 0.000 0.491 431 S N 0.038 115.766 115.700 0.046 0.000 2.661 431 S HA 0.225 4.695 4.470 -0.000 0.000 0.265 431 S C 0.812 175.484 174.600 0.121 0.000 1.225 431 S CA -0.450 57.780 58.200 0.051 0.000 0.986 431 S CB 0.915 64.141 63.200 0.043 0.000 1.008 431 S HN 0.717 nan 8.310 nan 0.000 0.565 432 E N 0.870 121.111 120.200 0.069 0.000 2.077 432 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 432 E C 1.503 178.133 176.600 0.049 0.000 0.989 432 E CA 1.273 57.713 56.400 0.067 0.000 0.800 432 E CB -0.534 29.188 29.700 0.036 0.000 0.746 432 E HN 0.660 nan 8.360 nan 0.000 0.452 433 D N 0.704 121.127 120.400 0.039 0.000 2.117 433 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 433 D C 1.850 178.163 176.300 0.022 0.000 0.987 433 D CA 0.907 54.924 54.000 0.027 0.000 0.829 433 D CB -0.146 40.672 40.800 0.030 0.000 0.961 433 D HN 0.331 nan 8.370 nan 0.000 0.460 434 E N 0.606 120.830 120.200 0.040 0.000 2.072 434 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 434 E C 2.005 178.547 176.600 -0.097 0.000 0.985 434 E CA 0.672 57.081 56.400 0.015 0.000 0.801 434 E CB 0.023 29.754 29.700 0.052 0.000 0.750 434 E HN 0.184 nan 8.360 nan 0.000 0.452 435 K N 1.441 121.799 120.400 -0.070 0.000 2.044 435 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 435 K C 2.286 178.815 176.600 -0.118 0.000 1.049 435 K CA 1.485 57.664 56.287 -0.181 0.000 0.927 435 K CB -0.063 32.461 32.500 0.040 0.000 0.713 435 K HN -0.063 nan 8.250 nan 0.000 0.443 436 R N 0.708 121.180 120.500 -0.047 0.000 2.096 436 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 436 R C 2.330 178.595 176.300 -0.058 0.000 1.139 436 R CA 1.795 57.872 56.100 -0.038 0.000 0.952 436 R CB -0.336 29.954 30.300 -0.016 0.000 0.854 436 R HN 0.251 nan 8.270 nan 0.000 0.436 437 L N 0.489 121.676 121.223 -0.059 0.000 2.093 437 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 437 L C 2.458 179.273 176.870 -0.092 0.000 1.085 437 L CA 0.979 55.782 54.840 -0.060 0.000 0.755 437 L CB -0.351 41.687 42.059 -0.034 0.000 0.904 437 L HN 0.272 nan 8.230 nan 0.000 0.435 438 L N -0.655 120.485 121.223 -0.139 0.000 2.093 438 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 438 L C 2.483 179.269 176.870 -0.139 0.000 1.085 438 L CA 1.045 55.779 54.840 -0.176 0.000 0.755 438 L CB -0.298 41.567 42.059 -0.323 0.000 0.904 438 L HN 0.256 nan 8.230 nan 0.000 0.435 439 L N -0.557 120.596 121.223 -0.117 0.000 2.093 439 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 439 L C 2.514 179.317 176.870 -0.112 0.000 1.085 439 L CA 1.175 55.969 54.840 -0.077 0.000 0.755 439 L CB -0.291 41.746 42.059 -0.036 0.000 0.904 439 L HN 0.310 nan 8.230 nan 0.000 0.435 440 E N -0.066 120.073 120.200 -0.101 0.000 2.077 440 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 440 E C 2.085 178.609 176.600 -0.128 0.000 0.989 440 E CA 1.202 57.536 56.400 -0.109 0.000 0.800 440 E CB -0.049 29.604 29.700 -0.078 0.000 0.746 440 E HN 0.326 nan 8.360 nan 0.000 0.452 441 K N 1.199 121.529 120.400 -0.118 0.000 2.063 441 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 441 K C 2.319 178.837 176.600 -0.138 0.000 1.048 441 K CA 1.633 57.847 56.287 -0.122 0.000 0.928 441 K CB -0.005 32.421 32.500 -0.124 0.000 0.713 441 K HN 0.053 nan 8.250 nan 0.000 0.442 442 Q N -0.046 119.671 119.800 -0.138 0.000 2.020 442 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 442 Q C 1.949 177.789 176.000 -0.267 0.000 0.982 442 Q CA 1.748 57.482 55.803 -0.114 0.000 0.838 442 Q CB -0.257 28.471 28.738 -0.017 0.000 0.899 442 Q HN 0.424 nan 8.270 nan 0.000 0.423 443 A N 0.295 122.812 122.820 -0.506 0.000 1.940 443 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 443 A C 2.212 179.600 177.584 -0.326 0.000 1.176 443 A CA 1.712 53.284 52.037 -0.774 0.000 0.631 443 A CB -1.169 17.472 19.000 -0.598 0.000 0.814 443 A HN 0.624 nan 8.150 nan 0.000 0.446 444 G N -1.619 107.054 108.800 -0.212 0.000 2.421 444 G HA2 0.230 4.190 3.960 -0.000 0.000 0.217 444 G HA3 0.230 4.190 3.960 -0.000 0.000 0.217 444 G C 1.141 175.979 174.900 -0.103 0.000 1.143 444 G CA 1.248 46.269 45.100 -0.132 0.000 0.784 444 G HN 0.906 nan 8.290 nan 0.000 0.541 445 G N -0.967 107.773 108.800 -0.099 0.000 3.314 445 G HA2 0.085 4.045 3.960 -0.000 0.000 0.230 445 G HA3 0.085 4.045 3.960 -0.000 0.000 0.230 445 G C 0.090 174.966 174.900 -0.041 0.000 1.058 445 G CA -0.275 44.783 45.100 -0.069 0.000 0.926 445 G HN 0.231 nan 8.290 nan 0.000 0.564 446 N N 1.778 120.470 118.700 -0.014 0.000 2.414 446 N HA 0.244 4.984 4.740 -0.000 0.000 0.256 446 N C -1.422 174.105 175.510 0.029 0.000 1.029 446 N CA -1.804 51.293 53.050 0.078 0.000 0.948 446 N CB 2.498 41.103 38.487 0.197 0.000 1.102 446 N HN -0.066 nan 8.380 nan 0.000 0.496 447 P HA -0.024 nan 4.420 nan 0.000 0.234 447 P C 0.314 177.415 177.300 -0.332 0.000 1.167 447 P CA 0.853 63.759 63.100 -0.323 0.000 0.763 447 P CB -0.030 31.342 31.700 -0.547 0.000 0.835 448 W N -1.810 119.630 121.300 0.234 0.000 3.278 448 W HA 0.158 4.817 4.660 -0.000 0.000 0.308 448 W C 2.307 178.963 176.519 0.228 0.000 1.253 448 W CA -0.356 57.196 57.345 0.345 0.000 1.759 448 W CB -1.049 28.589 29.460 0.297 0.000 1.093 448 W HN 0.093 nan 8.180 nan 0.000 0.648 449 H N 2.103 121.276 119.070 0.172 0.000 2.353 449 H HA -0.287 4.269 4.556 -0.000 0.000 0.298 449 H C 2.212 177.495 175.328 -0.076 0.000 1.103 449 H CA 2.621 58.703 56.048 0.056 0.000 1.293 449 H CB -0.119 29.644 29.762 0.003 0.000 1.372 449 H HN 0.358 nan 8.280 nan 0.000 0.501 450 Q N -0.996 118.613 119.800 -0.318 0.000 2.364 450 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 450 Q C 0.840 176.479 176.000 -0.602 0.000 0.977 450 Q CA 1.387 56.863 55.803 -0.546 0.000 0.885 450 Q CB -0.252 28.108 28.738 -0.631 0.000 0.941 450 Q HN 0.492 nan 8.270 nan 0.000 0.464 451 F N 0.738 120.591 119.950 -0.162 0.000 2.727 451 F HA 0.143 4.670 4.527 -0.000 0.000 0.302 451 F C 1.319 176.778 175.800 -0.568 0.000 1.097 451 F CA -0.187 57.673 58.000 -0.234 0.000 1.330 451 F CB 1.004 39.955 39.000 -0.082 0.000 1.084 451 F HN 0.073 nan 8.300 nan 0.000 0.578 452 V N -3.269 116.371 119.914 -0.456 0.000 3.085 452 V HA 0.320 4.440 4.120 -0.000 0.000 0.345 452 V C 0.255 176.093 176.094 -0.426 0.000 1.397 452 V CA -0.600 61.253 62.300 -0.744 0.000 1.165 452 V CB -0.701 30.933 31.823 -0.316 0.000 1.153 452 V HN 0.378 nan 8.190 nan 0.000 0.495 453 E N 1.553 121.543 120.200 -0.349 0.000 2.360 453 E HA -0.354 3.996 4.350 -0.000 0.000 0.238 453 E C 0.594 177.117 176.600 -0.129 0.000 1.186 453 E CA 0.798 57.084 56.400 -0.189 0.000 0.719 453 E CB -2.003 27.629 29.700 -0.114 0.000 1.236 453 E HN 0.966 nan 8.360 nan 0.000 0.386 454 N N -1.539 117.042 118.700 -0.199 0.000 2.863 454 N HA -0.194 4.546 4.740 -0.000 0.000 0.245 454 N C -0.338 175.191 175.510 0.033 0.000 1.001 454 N CA 0.802 53.803 53.050 -0.083 0.000 0.901 454 N CB -0.450 38.027 38.487 -0.017 0.000 1.124 454 N HN 0.330 nan 8.380 nan 0.000 0.582 455 N N 1.068 119.788 118.700 0.033 0.000 2.525 455 N HA 0.192 4.932 4.740 -0.000 0.000 0.271 455 N C -0.167 175.427 175.510 0.140 0.000 1.194 455 N CA -0.268 52.846 53.050 0.108 0.000 0.964 455 N CB 0.718 39.308 38.487 0.172 0.000 1.126 455 N HN 0.144 nan 8.380 nan 0.000 0.452 456 L N 2.776 124.081 121.223 0.136 0.000 2.418 456 L HA 0.233 4.573 4.340 -0.000 0.000 0.274 456 L C -0.150 176.825 176.870 0.176 0.000 1.135 456 L CA 0.146 55.068 54.840 0.136 0.000 0.870 456 L CB -0.012 42.097 42.059 0.084 0.000 1.154 456 L HN 0.399 nan 8.230 nan 0.000 0.462 457 I N 6.747 127.450 120.570 0.221 0.000 2.452 457 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 457 I C 0.935 177.185 176.117 0.220 0.000 1.079 457 I CA 0.116 61.555 61.300 0.232 0.000 1.387 457 I CB 0.636 38.817 38.000 0.302 0.000 1.404 457 I HN 0.744 nan 8.210 nan 0.000 0.522 458 L N 5.431 126.733 121.223 0.131 0.000 2.357 458 L HA 0.246 4.586 4.340 -0.000 0.000 0.211 458 L C 0.757 177.602 176.870 -0.042 0.000 1.075 458 L CA 0.421 55.331 54.840 0.117 0.000 0.830 458 L CB -0.172 41.956 42.059 0.115 0.000 0.996 458 L HN 0.528 nan 8.230 nan 0.000 0.467 459 K N 1.167 121.452 120.400 -0.191 0.000 2.557 459 K HA 0.553 4.873 4.320 -0.000 0.000 0.257 459 K C -1.440 174.910 176.600 -0.418 0.000 0.933 459 K CA -0.533 55.464 56.287 -0.485 0.000 0.820 459 K CB 2.059 34.216 32.500 -0.572 0.000 1.330 459 K HN 0.045 nan 8.250 nan 0.000 0.432 460 M N 1.054 120.296 119.600 -0.598 0.000 2.520 460 M HA 0.847 5.327 4.480 -0.000 0.000 0.283 460 M C -0.922 175.337 176.300 -0.068 0.000 1.237 460 M CA -0.555 54.645 55.300 -0.166 0.000 0.885 460 M CB 2.402 34.891 32.600 -0.184 0.000 1.727 460 M HN 0.655 nan 8.290 nan 0.000 0.468 461 G N 0.958 109.891 108.800 0.221 0.000 2.451 461 G HA2 0.600 4.559 3.960 -0.000 0.000 0.292 461 G HA3 0.600 4.559 3.960 -0.000 0.000 0.292 461 G C -3.635 171.379 174.900 0.191 0.000 1.427 461 G CA -0.900 44.320 45.100 0.200 0.000 0.792 461 G HN 0.559 nan 8.290 nan 0.000 0.498 462 P HA 0.497 nan 4.420 nan 0.000 0.279 462 P C -0.145 177.219 177.300 0.107 0.000 1.239 462 P CA -0.219 62.926 63.100 0.075 0.000 0.789 462 P CB 1.713 33.465 31.700 0.086 0.000 0.933 463 V N -0.947 118.977 119.914 0.017 0.000 3.130 463 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 463 V C -1.133 174.940 176.094 -0.036 0.000 1.158 463 V CA -0.964 61.331 62.300 -0.009 0.000 1.029 463 V CB 2.460 34.207 31.823 -0.127 0.000 1.057 463 V HN 0.253 nan 8.190 nan 0.000 0.436 464 D N 1.993 122.372 120.400 -0.034 0.000 2.414 464 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 464 D C -0.612 175.645 176.300 -0.072 0.000 1.070 464 D CA -0.082 53.898 54.000 -0.033 0.000 0.839 464 D CB 2.030 42.832 40.800 0.002 0.000 1.079 464 D HN 0.758 nan 8.370 nan 0.000 0.521 465 K N 2.754 123.096 120.400 -0.097 0.000 2.234 465 K HA 0.250 4.569 4.320 -0.000 0.000 0.277 465 K C 0.082 176.619 176.600 -0.105 0.000 1.038 465 K CA -0.648 55.560 56.287 -0.133 0.000 0.888 465 K CB 0.977 33.356 32.500 -0.200 0.000 1.091 465 K HN 0.210 nan 8.250 nan 0.000 0.467 466 R N 3.418 123.847 120.500 -0.117 0.000 2.570 466 R HA 0.062 4.402 4.340 -0.000 0.000 0.277 466 R C -0.406 175.801 176.300 -0.155 0.000 1.039 466 R CA 0.559 56.549 56.100 -0.182 0.000 1.065 466 R CB 0.595 30.666 30.300 -0.381 0.000 0.964 466 R HN 0.576 nan 8.270 nan 0.000 0.428 467 K N 1.341 121.656 120.400 -0.143 0.000 2.583 467 K HA 0.237 4.556 4.320 -0.000 0.000 0.260 467 K C -0.074 176.442 176.600 -0.140 0.000 0.931 467 K CA 0.200 56.415 56.287 -0.121 0.000 0.849 467 K CB 1.364 33.820 32.500 -0.074 0.000 1.347 467 K HN 0.679 nan 8.250 nan 0.000 0.425 468 G N 2.672 111.380 108.800 -0.152 0.000 2.634 468 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.309 468 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.309 468 G C 0.528 175.247 174.900 -0.301 0.000 1.265 468 G CA 0.481 45.466 45.100 -0.192 0.000 0.998 468 G HN 0.526 nan 8.290 nan 0.000 0.551 469 L N -0.493 120.422 121.223 -0.514 0.000 2.375 469 L HA 0.401 4.741 4.340 -0.000 0.000 0.215 469 L C 0.261 176.618 176.870 -0.856 0.000 1.108 469 L CA 0.444 54.777 54.840 -0.845 0.000 0.830 469 L CB -0.068 41.160 42.059 -1.385 0.000 0.959 469 L HN 0.247 nan 8.230 nan 0.000 0.457 470 F N -0.244 119.670 119.950 -0.060 0.000 2.574 470 F HA 0.606 5.132 4.527 -0.000 0.000 0.313 470 F C 0.384 176.146 175.800 -0.062 0.000 1.130 470 F CA -1.561 56.407 58.000 -0.054 0.000 0.936 470 F CB 0.750 39.729 39.000 -0.034 0.000 1.219 470 F HN -0.264 nan 8.300 nan 0.000 0.445 471 A N 2.446 125.325 122.820 0.098 0.000 2.448 471 A HA 0.651 4.971 4.320 -0.000 0.000 0.239 471 A C -0.003 177.609 177.584 0.046 0.000 1.080 471 A CA -0.257 51.792 52.037 0.020 0.000 0.779 471 A CB 0.252 19.245 19.000 -0.012 0.000 1.026 471 A HN 0.732 nan 8.150 nan 0.000 0.499 472 R N -0.054 120.451 120.500 0.009 0.000 2.338 472 R HA 0.435 4.774 4.340 -0.000 0.000 0.317 472 R C -0.078 176.221 176.300 -0.001 0.000 0.968 472 R CA -0.690 55.421 56.100 0.018 0.000 0.849 472 R CB 1.099 31.409 30.300 0.017 0.000 1.128 472 R HN 0.725 nan 8.270 nan 0.000 0.448 473 R N 2.424 122.932 120.500 0.013 0.000 2.489 473 R HA 0.199 4.538 4.340 -0.000 0.000 0.287 473 R C -0.588 175.709 176.300 -0.005 0.000 1.053 473 R CA 0.570 56.674 56.100 0.007 0.000 1.036 473 R CB 0.449 30.766 30.300 0.028 0.000 0.966 473 R HN 0.414 nan 8.270 nan 0.000 0.432 474 R N 3.160 123.637 120.500 -0.038 0.000 2.771 474 R HA 0.216 4.556 4.340 -0.000 0.000 0.274 474 R C -1.123 175.094 176.300 -0.138 0.000 0.987 474 R CA -1.208 54.851 56.100 -0.068 0.000 0.908 474 R CB 1.671 31.943 30.300 -0.045 0.000 1.213 474 R HN 0.587 nan 8.270 nan 0.000 0.468 475 Q N 1.602 121.227 119.800 -0.293 0.000 2.296 475 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 475 Q C -1.236 174.599 176.000 -0.276 0.000 0.942 475 Q CA -0.414 55.114 55.803 -0.458 0.000 0.939 475 Q CB 0.836 28.836 28.738 -1.231 0.000 1.198 475 Q HN 0.425 nan 8.270 nan 0.000 0.429 476 L N 5.197 126.342 121.223 -0.129 0.000 2.295 476 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 476 L C -1.749 175.201 176.870 0.134 0.000 1.035 476 L CA -0.351 54.456 54.840 -0.056 0.000 0.806 476 L CB 1.210 43.085 42.059 -0.305 0.000 1.214 476 L HN 0.724 nan 8.230 nan 0.000 0.426 477 L N 5.957 127.294 121.223 0.189 0.000 2.406 477 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 477 L C -0.992 176.075 176.870 0.328 0.000 0.982 477 L CA -0.393 54.604 54.840 0.261 0.000 0.843 477 L CB 1.687 43.879 42.059 0.221 0.000 1.225 477 L HN 0.477 nan 8.230 nan 0.000 0.412 478 L N 3.856 125.286 121.223 0.345 0.000 2.265 478 L HA 0.757 5.097 4.340 -0.000 0.000 0.288 478 L C 0.339 177.324 176.870 0.192 0.000 1.058 478 L CA 0.557 55.566 54.840 0.282 0.000 0.809 478 L CB 1.081 43.337 42.059 0.329 0.000 1.179 478 L HN 0.774 nan 8.230 nan 0.000 0.429 479 T N 0.781 115.441 114.554 0.177 0.000 2.887 479 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 479 T C -0.205 174.544 174.700 0.082 0.000 1.087 479 T CA -0.876 61.333 62.100 0.181 0.000 1.009 479 T CB 0.949 70.010 68.868 0.322 0.000 1.203 479 T HN 0.750 nan 8.240 nan 0.000 0.518 480 E N -0.374 119.887 120.200 0.102 0.000 2.565 480 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 480 E C 1.046 177.677 176.600 0.051 0.000 1.000 480 E CA 1.391 57.822 56.400 0.052 0.000 0.964 480 E CB -0.562 29.197 29.700 0.099 0.000 0.955 480 E HN 1.121 nan 8.360 nan 0.000 0.459 481 G N 3.888 112.633 108.800 -0.091 0.000 3.145 481 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.195 481 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.195 481 G C -2.252 172.378 174.900 -0.450 0.000 2.278 481 G CA -0.114 44.873 45.100 -0.189 0.000 1.441 481 G HN 0.657 nan 8.290 nan 0.000 0.452 482 P HA 0.636 nan 4.420 nan 0.000 0.278 482 P C -1.065 175.751 177.300 -0.808 0.000 1.258 482 P CA -0.185 62.431 63.100 -0.807 0.000 0.811 482 P CB 0.937 31.769 31.700 -1.448 0.000 1.063 483 H N -0.266 118.638 119.070 -0.277 0.000 2.865 483 H HA 0.484 5.040 4.556 -0.000 0.000 0.372 483 H C -0.825 174.405 175.328 -0.164 0.000 1.173 483 H CA -0.595 55.288 56.048 -0.274 0.000 1.147 483 H CB 2.004 31.424 29.762 -0.569 0.000 1.805 483 H HN 0.223 nan 8.280 nan 0.000 0.553 484 L N 3.121 124.316 121.223 -0.046 0.000 2.388 484 L HA 0.271 4.611 4.340 -0.000 0.000 0.267 484 L C -1.125 175.705 176.870 -0.066 0.000 0.995 484 L CA -0.512 54.354 54.840 0.043 0.000 0.864 484 L CB 0.517 42.647 42.059 0.119 0.000 1.216 484 L HN 0.437 nan 8.230 nan 0.000 0.430 485 Y N 2.272 122.629 120.300 0.095 0.000 2.352 485 Y HA 0.483 5.033 4.550 -0.000 0.000 0.326 485 Y C -0.243 175.658 175.900 0.002 0.000 1.166 485 Y CA -0.568 57.522 58.100 -0.016 0.000 1.182 485 Y CB 1.173 39.625 38.460 -0.014 0.000 1.216 485 Y HN 0.364 nan 8.280 nan 0.000 0.474 486 Y N -0.934 119.401 120.300 0.059 0.000 2.406 486 Y HA 0.813 5.363 4.550 -0.000 0.000 0.340 486 Y C -1.576 174.261 175.900 -0.105 0.000 0.975 486 Y CA -1.649 56.411 58.100 -0.067 0.000 1.056 486 Y CB 0.683 39.084 38.460 -0.099 0.000 1.210 486 Y HN 0.283 nan 8.280 nan 0.000 0.448 487 V N 2.537 122.392 119.914 -0.099 0.000 2.604 487 V HA 0.257 4.377 4.120 -0.000 0.000 0.305 487 V C -0.880 175.117 176.094 -0.162 0.000 1.043 487 V CA -0.790 61.353 62.300 -0.262 0.000 0.888 487 V CB 1.947 33.452 31.823 -0.530 0.000 0.995 487 V HN 0.857 nan 8.190 nan 0.000 0.429 488 D N 6.451 126.797 120.400 -0.090 0.000 2.338 488 D HA 0.222 4.862 4.640 -0.000 0.000 0.255 488 D C -1.308 175.041 176.300 0.081 0.000 1.237 488 D CA -1.938 52.064 54.000 0.004 0.000 0.883 488 D CB 1.806 42.622 40.800 0.027 0.000 1.087 488 D HN 0.239 nan 8.370 nan 0.000 0.485 489 P HA -0.095 nan 4.420 nan 0.000 0.226 489 P C 1.280 178.719 177.300 0.232 0.000 1.153 489 P CA 0.277 63.594 63.100 0.362 0.000 0.777 489 P CB 0.592 32.495 31.700 0.338 0.000 0.794 490 V N 0.475 120.472 119.914 0.139 0.000 2.374 490 V HA -0.023 4.097 4.120 -0.000 0.000 0.241 490 V C 1.897 178.043 176.094 0.088 0.000 1.034 490 V CA 1.654 64.014 62.300 0.100 0.000 1.037 490 V CB -1.171 30.696 31.823 0.074 0.000 0.682 490 V HN 0.045 nan 8.190 nan 0.000 0.463 491 N N -0.003 118.747 118.700 0.083 0.000 2.461 491 N HA 0.023 4.763 4.740 -0.000 0.000 0.188 491 N C 0.327 175.900 175.510 0.106 0.000 1.134 491 N CA 0.129 53.227 53.050 0.079 0.000 0.878 491 N CB -0.260 38.266 38.487 0.065 0.000 0.972 491 N HN 0.429 nan 8.380 nan 0.000 0.456 492 K N -0.350 120.129 120.400 0.131 0.000 3.419 492 K HA -0.156 4.164 4.320 -0.000 0.000 0.272 492 K C -1.113 175.618 176.600 0.218 0.000 0.973 492 K CA 0.193 56.602 56.287 0.204 0.000 0.749 492 K CB -1.417 31.228 32.500 0.242 0.000 1.403 492 K HN 0.011 nan 8.250 nan 0.000 0.456 493 V N 1.357 121.286 119.914 0.024 0.000 2.760 493 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 493 V C -0.827 175.176 176.094 -0.152 0.000 1.077 493 V CA -1.272 61.050 62.300 0.036 0.000 0.910 493 V CB 1.783 33.651 31.823 0.076 0.000 1.008 493 V HN 0.299 nan 8.190 nan 0.000 0.424 494 L N 7.359 128.523 121.223 -0.099 0.000 2.534 494 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 494 L C 1.097 177.913 176.870 -0.090 0.000 1.178 494 L CA 0.789 55.554 54.840 -0.125 0.000 0.907 494 L CB 0.566 42.644 42.059 0.032 0.000 1.164 494 L HN 0.685 nan 8.230 nan 0.000 0.482 495 K N 3.885 124.197 120.400 -0.147 0.000 2.308 495 K HA 0.471 4.791 4.320 -0.000 0.000 0.197 495 K C 0.645 177.087 176.600 -0.263 0.000 1.049 495 K CA 0.682 56.912 56.287 -0.095 0.000 0.991 495 K CB 0.406 32.963 32.500 0.094 0.000 0.836 495 K HN 0.816 nan 8.250 nan 0.000 0.500 496 G N 0.314 108.690 108.800 -0.708 0.000 2.315 496 G HA2 0.243 4.203 3.960 -0.000 0.000 0.294 496 G HA3 0.243 4.203 3.960 -0.000 0.000 0.294 496 G C -1.857 172.486 174.900 -0.929 0.000 1.300 496 G CA -0.763 43.898 45.100 -0.732 0.000 0.843 496 G HN -0.057 nan 8.290 nan 0.000 0.527 497 E N -0.657 119.304 120.200 -0.398 0.000 2.293 497 E HA 0.468 4.818 4.350 -0.000 0.000 0.270 497 E C -0.614 175.995 176.600 0.015 0.000 0.879 497 E CA -0.808 55.483 56.400 -0.183 0.000 0.756 497 E CB 2.761 32.394 29.700 -0.112 0.000 1.208 497 E HN 0.392 nan 8.360 nan 0.000 0.428 498 I N 4.583 125.127 120.570 -0.045 0.000 2.379 498 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 498 I C -1.951 174.157 176.117 -0.015 0.000 1.063 498 I CA -1.759 59.393 61.300 -0.247 0.000 1.351 498 I CB 0.277 37.994 38.000 -0.471 0.000 1.410 498 I HN 0.134 nan 8.210 nan 0.000 0.505 499 P HA -0.073 nan 4.420 nan 0.000 0.271 499 P C -0.771 176.602 177.300 0.121 0.000 1.220 499 P CA -0.228 62.939 63.100 0.111 0.000 0.768 499 P CB 0.663 32.433 31.700 0.118 0.000 0.848 500 W N 4.316 125.614 121.300 -0.003 0.000 2.315 500 W HA 0.348 5.008 4.660 -0.000 0.000 0.316 500 W C -0.285 176.277 176.519 0.072 0.000 1.211 500 W CA 0.457 57.819 57.345 0.028 0.000 1.201 500 W CB 1.502 30.928 29.460 -0.056 0.000 1.184 500 W HN 0.567 nan 8.180 nan 0.000 0.544 501 S N 2.591 118.085 115.700 -0.343 0.000 2.636 501 S HA 0.061 4.531 4.470 -0.000 0.000 0.268 501 S C 0.192 174.682 174.600 -0.184 0.000 1.159 501 S CA -0.717 57.435 58.200 -0.079 0.000 0.815 501 S CB 1.696 64.876 63.200 -0.034 0.000 1.130 501 S HN 0.632 nan 8.310 nan 0.000 0.471 502 Q N 0.147 119.835 119.800 -0.186 0.000 2.291 502 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 502 Q C 1.251 177.250 176.000 -0.001 0.000 0.976 502 Q CA 1.717 57.230 55.803 -0.483 0.000 0.875 502 Q CB -0.151 28.157 28.738 -0.716 0.000 0.927 502 Q HN 0.788 nan 8.270 nan 0.000 0.450 503 E N 0.033 120.201 120.200 -0.053 0.000 2.481 503 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 503 E C 0.066 176.626 176.600 -0.067 0.000 1.047 503 E CA -0.308 56.070 56.400 -0.037 0.000 0.867 503 E CB 0.169 29.843 29.700 -0.044 0.000 0.858 503 E HN 0.339 nan 8.360 nan 0.000 0.513 504 L N 1.857 123.003 121.223 -0.128 0.000 2.499 504 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 504 L C -0.103 176.648 176.870 -0.198 0.000 1.195 504 L CA 0.320 55.039 54.840 -0.201 0.000 0.882 504 L CB 0.351 42.115 42.059 -0.493 0.000 1.133 504 L HN -0.117 nan 8.230 nan 0.000 0.483 505 R N 7.014 127.451 120.500 -0.104 0.000 2.510 505 R HA 0.511 4.851 4.340 -0.000 0.000 0.294 505 R C -2.830 173.483 176.300 0.021 0.000 1.056 505 R CA -1.635 54.399 56.100 -0.109 0.000 0.918 505 R CB 1.831 32.090 30.300 -0.067 0.000 1.187 505 R HN 0.403 nan 8.270 nan 0.000 0.437 506 P HA 0.196 nan 4.420 nan 0.000 0.279 506 P C -1.422 175.910 177.300 0.055 0.000 1.252 506 P CA -0.266 62.864 63.100 0.050 0.000 0.811 506 P CB 1.449 33.190 31.700 0.067 0.000 1.035 507 E N 0.688 120.915 120.200 0.044 0.000 2.287 507 E HA 0.537 4.887 4.350 -0.000 0.000 0.274 507 E C -1.501 174.994 176.600 -0.176 0.000 0.896 507 E CA -0.946 55.459 56.400 0.009 0.000 0.788 507 E CB 1.503 31.321 29.700 0.197 0.000 1.244 507 E HN 0.446 nan 8.360 nan 0.000 0.408 508 A N 4.429 127.118 122.820 -0.217 0.000 2.269 508 A HA 0.239 4.559 4.320 -0.000 0.000 0.302 508 A C 0.629 177.952 177.584 -0.435 0.000 1.266 508 A CA -0.382 51.408 52.037 -0.412 0.000 0.894 508 A CB 0.912 19.508 19.000 -0.674 0.000 1.147 508 A HN 0.667 nan 8.150 nan 0.000 0.537 509 K N 2.245 122.300 120.400 -0.574 0.000 2.098 509 K HA -0.008 4.311 4.320 -0.000 0.000 0.203 509 K C 0.474 176.887 176.600 -0.313 0.000 1.051 509 K CA 1.915 57.940 56.287 -0.437 0.000 0.957 509 K CB 0.028 32.166 32.500 -0.603 0.000 0.738 509 K HN 0.949 nan 8.250 nan 0.000 0.447 510 N N -3.402 115.087 118.700 -0.352 0.000 3.364 510 N HA 0.117 4.857 4.740 -0.000 0.000 0.294 510 N C -0.019 175.317 175.510 -0.291 0.000 1.562 510 N CA -0.631 52.216 53.050 -0.339 0.000 0.862 510 N CB -0.422 37.945 38.487 -0.200 0.000 1.691 510 N HN -0.215 nan 8.380 nan 0.000 0.572 511 F N -0.329 119.660 119.950 0.066 0.000 2.365 511 F HA 0.213 4.740 4.527 -0.000 0.000 0.300 511 F C 1.376 177.219 175.800 0.071 0.000 1.090 511 F CA 0.832 58.905 58.000 0.122 0.000 1.408 511 F CB -0.164 38.920 39.000 0.141 0.000 1.060 511 F HN 0.405 nan 8.300 nan 0.000 0.534 512 K N -0.947 119.559 120.400 0.176 0.000 2.438 512 K HA 0.231 4.551 4.320 -0.000 0.000 0.205 512 K C -0.268 176.389 176.600 0.095 0.000 1.033 512 K CA 0.204 56.582 56.287 0.152 0.000 1.089 512 K CB 0.768 33.355 32.500 0.145 0.000 0.857 512 K HN -0.042 nan 8.250 nan 0.000 0.522 513 T N 1.388 115.941 114.554 -0.001 0.000 2.991 513 T HA 0.473 4.823 4.350 -0.000 0.000 0.303 513 T C -1.166 173.357 174.700 -0.295 0.000 1.015 513 T CA -0.749 61.264 62.100 -0.145 0.000 1.007 513 T CB 0.858 69.599 68.868 -0.212 0.000 1.034 513 T HN 0.136 nan 8.240 nan 0.000 0.446 514 F N 1.004 120.643 119.950 -0.519 0.000 2.599 514 F HA 0.928 5.455 4.527 -0.000 0.000 0.311 514 F C -2.102 173.333 175.800 -0.608 0.000 1.076 514 F CA -1.979 55.623 58.000 -0.663 0.000 0.937 514 F CB 0.943 39.731 39.000 -0.354 0.000 1.282 514 F HN 0.300 nan 8.300 nan 0.000 0.460 515 F N 1.209 120.981 119.950 -0.296 0.000 2.492 515 F HA 0.748 5.275 4.527 -0.000 0.000 0.327 515 F C -0.469 175.127 175.800 -0.339 0.000 1.079 515 F CA -1.933 55.776 58.000 -0.486 0.000 0.967 515 F CB 1.927 40.538 39.000 -0.648 0.000 1.169 515 F HN 0.387 nan 8.300 nan 0.000 0.472 516 V N 2.823 122.665 119.914 -0.120 0.000 2.376 516 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 516 V C -0.489 175.566 176.094 -0.063 0.000 1.015 516 V CA -0.793 61.471 62.300 -0.059 0.000 0.834 516 V CB 0.932 32.760 31.823 0.008 0.000 1.001 516 V HN 0.622 nan 8.190 nan 0.000 0.428 517 H N 3.325 122.439 119.070 0.073 0.000 2.562 517 H HA 0.557 5.113 4.556 -0.000 0.000 0.314 517 H C 0.395 175.735 175.328 0.020 0.000 1.079 517 H CA -0.034 56.031 56.048 0.029 0.000 1.349 517 H CB 1.864 31.614 29.762 -0.021 0.000 1.432 517 H HN 0.756 nan 8.280 nan 0.000 0.479 518 T N -0.253 114.398 114.554 0.163 0.000 2.907 518 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 518 T C -1.911 172.826 174.700 0.060 0.000 1.066 518 T CA -2.178 59.981 62.100 0.099 0.000 1.012 518 T CB 2.113 71.073 68.868 0.153 0.000 1.184 518 T HN 0.081 nan 8.240 nan 0.000 0.522 519 P HA -0.079 nan 4.420 nan 0.000 0.216 519 P C 1.026 178.327 177.300 0.003 0.000 1.154 519 P CA 1.169 64.274 63.100 0.008 0.000 0.865 519 P CB 0.052 31.756 31.700 0.007 0.000 0.789 520 N N -1.877 116.831 118.700 0.013 0.000 2.254 520 N HA 0.078 4.818 4.740 -0.000 0.000 0.190 520 N C 0.519 176.004 175.510 -0.041 0.000 1.107 520 N CA 0.270 53.315 53.050 -0.008 0.000 0.869 520 N CB 0.747 39.237 38.487 0.004 0.000 0.983 520 N HN 0.132 nan 8.380 nan 0.000 0.487 521 R N -0.532 119.941 120.500 -0.045 0.000 2.604 521 R HA 0.262 4.602 4.340 -0.000 0.000 0.261 521 R C -1.648 174.564 176.300 -0.146 0.000 1.080 521 R CA -0.274 55.725 56.100 -0.169 0.000 0.917 521 R CB 1.125 31.248 30.300 -0.295 0.000 1.252 521 R HN -0.186 nan 8.270 nan 0.000 0.456 522 T N 3.291 117.720 114.554 -0.209 0.000 2.797 522 T HA 0.426 4.775 4.350 -0.000 0.000 0.279 522 T C -1.275 173.239 174.700 -0.309 0.000 0.991 522 T CA -0.252 61.758 62.100 -0.149 0.000 0.979 522 T CB 0.442 69.256 68.868 -0.089 0.000 0.943 522 T HN 0.266 nan 8.240 nan 0.000 0.444 523 Y N 1.880 122.084 120.300 -0.160 0.000 2.323 523 Y HA 0.434 4.984 4.550 -0.000 0.000 0.331 523 Y C -0.307 175.495 175.900 -0.163 0.000 1.092 523 Y CA -0.920 57.077 58.100 -0.172 0.000 1.150 523 Y CB 0.770 39.101 38.460 -0.215 0.000 1.200 523 Y HN 0.571 nan 8.280 nan 0.000 0.472 524 Y N 4.700 124.921 120.300 -0.132 0.000 2.388 524 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 524 Y C -1.479 174.284 175.900 -0.227 0.000 0.963 524 Y CA -1.483 56.565 58.100 -0.087 0.000 1.240 524 Y CB 0.319 38.725 38.460 -0.091 0.000 1.118 524 Y HN 0.506 nan 8.280 nan 0.000 0.484 525 L N 6.801 127.868 121.223 -0.260 0.000 2.333 525 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 525 L C -0.571 176.103 176.870 -0.328 0.000 1.004 525 L CA -0.711 53.834 54.840 -0.491 0.000 0.820 525 L CB 1.805 43.140 42.059 -1.207 0.000 1.247 525 L HN 0.525 nan 8.230 nan 0.000 0.416 526 M N 2.839 122.388 119.600 -0.084 0.000 2.336 526 M HA 0.311 4.791 4.480 -0.000 0.000 0.342 526 M C -0.973 175.369 176.300 0.071 0.000 1.128 526 M CA -0.383 54.937 55.300 0.033 0.000 1.016 526 M CB 1.848 34.496 32.600 0.080 0.000 1.665 526 M HN 0.375 nan 8.290 nan 0.000 0.445 527 D N 4.667 125.157 120.400 0.151 0.000 2.438 527 D HA 0.317 4.956 4.640 -0.000 0.000 0.257 527 D C -1.928 174.467 176.300 0.158 0.000 1.148 527 D CA -2.009 52.109 54.000 0.197 0.000 0.902 527 D CB 1.374 42.364 40.800 0.316 0.000 1.062 527 D HN 0.190 nan 8.370 nan 0.000 0.518 528 P HA -0.130 nan 4.420 nan 0.000 0.228 528 P C 1.154 178.517 177.300 0.104 0.000 1.151 528 P CA 0.639 63.801 63.100 0.104 0.000 0.770 528 P CB 0.080 31.829 31.700 0.082 0.000 0.786 529 S N -1.133 114.636 115.700 0.115 0.000 2.481 529 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 529 S C 1.691 176.351 174.600 0.100 0.000 0.996 529 S CA 0.799 59.058 58.200 0.099 0.000 0.942 529 S CB -1.401 61.860 63.200 0.101 0.000 0.768 529 S HN 0.303 nan 8.310 nan 0.000 0.520 530 G N 1.405 110.288 108.800 0.138 0.000 2.132 530 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.234 530 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.234 530 G C 0.141 175.152 174.900 0.186 0.000 0.989 530 G CA 0.113 45.309 45.100 0.162 0.000 0.676 530 G HN 0.529 nan 8.290 nan 0.000 0.522 531 N N 0.213 119.022 118.700 0.182 0.000 2.401 531 N HA 0.423 5.163 4.740 -0.000 0.000 0.264 531 N C 1.867 177.478 175.510 0.169 0.000 1.238 531 N CA 0.593 53.739 53.050 0.161 0.000 0.889 531 N CB 0.656 39.198 38.487 0.093 0.000 1.196 531 N HN 0.511 nan 8.380 nan 0.000 0.511 532 A N 0.427 123.360 122.820 0.189 0.000 1.908 532 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 532 A C 1.770 179.291 177.584 -0.104 0.000 1.181 532 A CA 1.231 53.307 52.037 0.064 0.000 0.627 532 A CB -0.596 18.457 19.000 0.089 0.000 0.818 532 A HN 0.401 nan 8.150 nan 0.000 0.445 533 H N -0.372 118.722 119.070 0.040 0.000 2.421 533 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 533 H C 1.977 177.283 175.328 -0.037 0.000 1.087 533 H CA 1.630 57.681 56.048 0.005 0.000 1.330 533 H CB -0.050 29.757 29.762 0.075 0.000 1.388 533 H HN 0.535 nan 8.280 nan 0.000 0.526 534 K N 0.019 120.460 120.400 0.069 0.000 2.057 534 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 534 K C 2.124 178.627 176.600 -0.161 0.000 1.049 534 K CA 1.200 57.456 56.287 -0.052 0.000 0.931 534 K CB -0.151 32.291 32.500 -0.096 0.000 0.714 534 K HN 0.267 nan 8.250 nan 0.000 0.440 535 W N 0.483 121.600 121.300 -0.305 0.000 2.355 535 W HA -0.271 4.389 4.660 -0.000 0.000 0.309 535 W C 2.686 178.981 176.519 -0.374 0.000 1.206 535 W CA 0.735 57.794 57.345 -0.478 0.000 1.284 535 W CB -0.671 28.091 29.460 -1.163 0.000 1.145 535 W HN 0.199 nan 8.180 nan 0.000 0.502 536 C N 0.967 120.181 119.300 -0.144 0.000 2.413 536 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 536 C C 2.763 177.773 174.990 0.034 0.000 1.236 536 C CA 1.240 60.232 59.018 -0.044 0.000 1.735 536 C CB -1.169 26.526 27.740 -0.075 0.000 2.031 536 C HN 0.279 nan 8.230 nan 0.000 0.474 537 R N 0.209 120.728 120.500 0.031 0.000 2.096 537 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 537 R C 2.275 178.613 176.300 0.063 0.000 1.127 537 R CA 1.672 57.802 56.100 0.050 0.000 0.968 537 R CB -0.377 29.949 30.300 0.043 0.000 0.861 537 R HN 0.411 nan 8.270 nan 0.000 0.440 538 K N 1.129 121.550 120.400 0.035 0.000 2.062 538 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 538 K C 1.831 178.523 176.600 0.152 0.000 1.051 538 K CA 1.050 57.364 56.287 0.046 0.000 0.941 538 K CB -0.108 32.350 32.500 -0.069 0.000 0.719 538 K HN 0.068 nan 8.250 nan 0.000 0.440 539 I N 0.339 121.040 120.570 0.218 0.000 2.226 539 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 539 I C 2.286 178.626 176.117 0.371 0.000 1.100 539 I CA 1.123 62.633 61.300 0.351 0.000 1.374 539 I CB -0.208 37.997 38.000 0.341 0.000 1.057 539 I HN 0.258 nan 8.210 nan 0.000 0.413 540 Q N 1.143 121.085 119.800 0.237 0.000 2.124 540 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 540 Q C 1.989 178.170 176.000 0.302 0.000 0.977 540 Q CA 1.736 57.674 55.803 0.226 0.000 0.850 540 Q CB -0.194 28.598 28.738 0.090 0.000 0.901 540 Q HN 0.476 nan 8.270 nan 0.000 0.429 541 E N -1.173 119.158 120.200 0.218 0.000 2.077 541 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 541 E C 1.740 178.460 176.600 0.199 0.000 0.989 541 E CA 1.361 57.868 56.400 0.180 0.000 0.800 541 E CB 0.101 29.867 29.700 0.110 0.000 0.746 541 E HN 0.271 nan 8.360 nan 0.000 0.452 542 V N 0.180 120.232 119.914 0.230 0.000 2.307 542 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 542 V C 1.920 178.186 176.094 0.287 0.000 1.045 542 V CA 1.985 64.388 62.300 0.172 0.000 1.024 542 V CB -0.728 31.161 31.823 0.109 0.000 0.651 542 V HN 0.518 nan 8.190 nan 0.000 0.449 543 W N 1.090 122.611 121.300 0.369 0.000 2.335 543 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 543 W C 2.752 179.449 176.519 0.297 0.000 1.213 543 W CA 1.964 59.599 57.345 0.484 0.000 1.274 543 W CB -0.108 29.599 29.460 0.412 0.000 1.148 543 W HN 0.039 nan 8.180 nan 0.000 0.498 544 R N -0.361 120.482 120.500 0.571 0.000 2.092 544 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 544 R C 2.285 178.640 176.300 0.090 0.000 1.119 544 R CA 1.704 58.025 56.100 0.367 0.000 0.970 544 R CB -0.652 29.843 30.300 0.325 0.000 0.864 544 R HN 0.390 nan 8.270 nan 0.000 0.440 545 Q N -0.122 119.705 119.800 0.045 0.000 2.167 545 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 545 Q C 2.079 177.974 176.000 -0.175 0.000 0.970 545 Q CA 1.074 56.841 55.803 -0.059 0.000 0.855 545 Q CB -0.056 28.639 28.738 -0.071 0.000 0.911 545 Q HN 0.063 nan 8.270 nan 0.000 0.438 546 R N 0.129 120.451 120.500 -0.297 0.000 2.073 546 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 546 R C 0.936 176.800 176.300 -0.726 0.000 1.120 546 R CA 1.615 57.356 56.100 -0.599 0.000 0.967 546 R CB -0.189 29.588 30.300 -0.871 0.000 0.862 546 R HN 0.243 nan 8.270 nan 0.000 0.436 547 Y N -0.464 119.620 120.300 -0.360 0.000 2.444 547 Y HA 0.420 4.970 4.550 -0.000 0.000 0.249 547 Y C 0.280 176.029 175.900 -0.251 0.000 1.134 547 Y CA -0.397 57.447 58.100 -0.426 0.000 1.261 547 Y CB 0.512 38.432 38.460 -0.900 0.000 1.143 547 Y HN 0.046 nan 8.280 nan 0.000 0.523 548 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 548 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 548 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 548 Q CB 0.000 28.795 28.738 0.095 0.000 1.108 548 Q HN 0.000 nan 8.270 nan 0.000 0.481