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 1cjv_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.292 176.300 -0.014 0.000 1.140 377 M CA 0.000 55.312 55.300 0.019 0.000 0.988 377 M CB 0.000 32.620 32.600 0.034 0.000 1.302 378 M N 1.014 120.607 119.600 -0.012 0.000 2.461 378 M HA 0.442 4.922 4.480 -0.000 0.000 0.255 378 M C -0.576 175.595 176.300 -0.214 0.000 1.137 378 M CA 0.648 55.868 55.300 -0.133 0.000 1.086 378 M CB 0.508 33.002 32.600 -0.176 0.000 1.356 378 M HN 0.568 nan 8.290 nan 0.000 0.487 379 F N -0.088 119.816 119.950 -0.077 0.000 2.404 379 F HA 0.304 4.831 4.527 -0.000 0.000 0.339 379 F C 0.745 176.518 175.800 -0.044 0.000 1.105 379 F CA -0.868 57.101 58.000 -0.052 0.000 1.087 379 F CB 0.452 39.435 39.000 -0.028 0.000 1.143 379 F HN -0.016 nan 8.300 nan 0.000 0.491 380 H N 1.600 120.781 119.070 0.184 0.000 2.913 380 H HA 0.016 4.572 4.556 -0.000 0.000 0.365 380 H C 0.182 175.574 175.328 0.107 0.000 1.155 380 H CA 0.336 56.464 56.048 0.133 0.000 1.417 380 H CB 0.535 30.380 29.762 0.137 0.000 1.386 380 H HN 0.426 nan 8.280 nan 0.000 0.614 381 K N 2.514 123.046 120.400 0.221 0.000 2.368 381 K HA 0.129 4.449 4.320 -0.000 0.000 0.282 381 K C -0.534 176.044 176.600 -0.036 0.000 1.035 381 K CA -0.126 56.172 56.287 0.019 0.000 0.973 381 K CB 0.320 32.781 32.500 -0.064 0.000 0.957 381 K HN 0.449 nan 8.250 nan 0.000 0.474 382 I N 5.397 125.879 120.570 -0.148 0.000 2.321 382 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 382 I C -1.100 174.870 176.117 -0.245 0.000 0.998 382 I CA -0.900 60.326 61.300 -0.124 0.000 1.227 382 I CB 0.446 38.373 38.000 -0.120 0.000 1.368 382 I HN 0.641 nan 8.210 nan 0.000 0.466 383 Y N 8.109 128.360 120.300 -0.081 0.000 2.724 383 Y HA 0.478 5.028 4.550 0.000 0.000 0.332 383 Y C -0.015 175.846 175.900 -0.065 0.000 1.276 383 Y CA -0.221 57.822 58.100 -0.094 0.000 1.597 383 Y CB -0.159 38.160 38.460 -0.234 0.000 1.584 383 Y HN 0.342 nan 8.280 nan 0.000 0.478 384 I N 2.415 123.013 120.570 0.046 0.000 2.722 384 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 384 I C -1.264 174.907 176.117 0.090 0.000 1.161 384 I CA -1.013 60.343 61.300 0.093 0.000 1.032 384 I CB 2.791 40.793 38.000 0.004 0.000 1.244 384 I HN 0.319 nan 8.210 nan 0.000 0.421 385 Q N 4.798 124.682 119.800 0.139 0.000 2.315 385 Q HA 0.496 4.836 4.340 -0.000 0.000 0.273 385 Q C -1.448 174.536 176.000 -0.026 0.000 1.053 385 Q CA -1.119 54.708 55.803 0.039 0.000 0.817 385 Q CB 2.935 31.653 28.738 -0.034 0.000 1.326 385 Q HN 0.433 nan 8.270 nan 0.000 0.423 386 K N 1.642 121.961 120.400 -0.136 0.000 2.185 386 K HA 0.280 4.600 4.320 -0.000 0.000 0.271 386 K C -1.365 174.962 176.600 -0.455 0.000 1.013 386 K CA -0.208 55.869 56.287 -0.350 0.000 0.943 386 K CB 0.673 32.911 32.500 -0.438 0.000 0.998 386 K HN 0.792 nan 8.250 nan 0.000 0.468 387 H N 1.373 120.368 119.070 -0.124 0.000 3.018 387 H HA 0.167 4.723 4.556 -0.000 0.000 0.334 387 H C -1.204 174.059 175.328 -0.108 0.000 0.983 387 H CA -0.866 55.130 56.048 -0.087 0.000 1.363 387 H CB 1.439 31.166 29.762 -0.059 0.000 1.668 387 H HN 0.589 nan 8.280 nan 0.000 0.513 388 D N 1.765 122.190 120.400 0.042 0.000 2.340 388 D HA 0.082 4.721 4.640 -0.000 0.000 0.251 388 D C -0.071 176.192 176.300 -0.062 0.000 1.080 388 D CA -0.122 53.871 54.000 -0.012 0.000 0.971 388 D CB 0.820 41.621 40.800 0.002 0.000 1.137 388 D HN 0.675 nan 8.370 nan 0.000 0.475 389 N N 0.166 118.813 118.700 -0.089 0.000 2.671 389 N HA -0.164 4.576 4.740 -0.000 0.000 0.261 389 N C -0.383 174.759 175.510 -0.613 0.000 1.053 389 N CA 0.590 53.508 53.050 -0.221 0.000 0.732 389 N CB -1.421 37.032 38.487 -0.056 0.000 0.887 389 N HN 0.283 nan 8.380 nan 0.000 0.546 390 V N -3.244 116.333 119.914 -0.561 0.000 3.102 390 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 390 V C 0.233 176.047 176.094 -0.466 0.000 1.135 390 V CA -0.738 61.198 62.300 -0.606 0.000 1.022 390 V CB 2.587 34.236 31.823 -0.290 0.000 1.056 390 V HN 0.142 nan 8.190 nan 0.000 0.436 391 S N 1.727 117.247 115.700 -0.300 0.000 2.513 391 S HA 0.877 5.347 4.470 -0.000 0.000 0.299 391 S C -0.842 173.719 174.600 -0.063 0.000 1.087 391 S CA -0.396 57.734 58.200 -0.116 0.000 1.012 391 S CB 1.419 64.638 63.200 0.031 0.000 1.044 391 S HN 0.687 nan 8.310 nan 0.000 0.485 392 I N 2.332 122.897 120.570 -0.008 0.000 2.509 392 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 392 I C -0.827 175.327 176.117 0.061 0.000 1.020 392 I CA -0.400 60.914 61.300 0.024 0.000 1.088 392 I CB 1.660 39.724 38.000 0.107 0.000 1.267 392 I HN 0.473 nan 8.210 nan 0.000 0.430 393 L N 5.859 127.072 121.223 -0.018 0.000 2.356 393 L HA 0.632 4.972 4.340 -0.000 0.000 0.277 393 L C -1.672 175.156 176.870 -0.070 0.000 0.996 393 L CA -0.350 54.497 54.840 0.011 0.000 0.822 393 L CB 1.025 43.074 42.059 -0.018 0.000 1.256 393 L HN 0.413 nan 8.230 nan 0.000 0.413 394 F N 3.939 123.908 119.950 0.031 0.000 2.482 394 F HA 0.754 5.281 4.527 -0.000 0.000 0.331 394 F C 0.217 176.044 175.800 0.045 0.000 1.115 394 F CA -0.360 57.653 58.000 0.023 0.000 0.955 394 F CB 2.163 41.128 39.000 -0.059 0.000 1.136 394 F HN 0.510 nan 8.300 nan 0.000 0.452 395 A N 3.085 126.049 122.820 0.241 0.000 2.398 395 A HA 0.628 4.948 4.320 -0.000 0.000 0.301 395 A C -1.847 175.878 177.584 0.235 0.000 1.041 395 A CA -0.548 51.609 52.037 0.199 0.000 0.711 395 A CB 1.480 20.561 19.000 0.133 0.000 1.240 395 A HN 0.688 nan 8.150 nan 0.000 0.420 396 D N 1.760 122.275 120.400 0.191 0.000 2.879 396 D HA 0.487 5.127 4.640 -0.000 0.000 0.236 396 D C -0.276 176.115 176.300 0.153 0.000 1.171 396 D CA -0.440 53.660 54.000 0.168 0.000 0.868 396 D CB 1.024 41.895 40.800 0.119 0.000 1.598 396 D HN 0.371 nan 8.370 nan 0.000 0.497 397 I N 2.131 122.790 120.570 0.148 0.000 2.692 397 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 397 I C 0.812 177.021 176.117 0.153 0.000 1.159 397 I CA 0.233 61.623 61.300 0.149 0.000 1.423 397 I CB 0.675 38.767 38.000 0.154 0.000 1.380 397 I HN 0.565 nan 8.210 nan 0.000 0.580 398 E N 3.904 124.184 120.200 0.134 0.000 2.194 398 E HA 0.354 4.704 4.350 -0.000 0.000 0.284 398 E C 0.683 177.357 176.600 0.123 0.000 1.035 398 E CA -0.069 56.398 56.400 0.111 0.000 0.836 398 E CB 0.590 30.338 29.700 0.080 0.000 1.070 398 E HN 0.842 nan 8.360 nan 0.000 0.401 399 G N 4.790 113.661 108.800 0.119 0.000 2.338 399 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.296 399 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.296 399 G C 0.158 175.137 174.900 0.132 0.000 1.040 399 G CA 0.457 45.618 45.100 0.101 0.000 1.004 399 G HN 0.696 nan 8.290 nan 0.000 0.509 400 F N 0.755 120.729 119.950 0.039 0.000 2.171 400 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 400 F C 2.500 178.320 175.800 0.033 0.000 1.090 400 F CA 2.500 60.525 58.000 0.042 0.000 1.293 400 F CB -0.274 38.765 39.000 0.066 0.000 1.013 400 F HN 0.217 nan 8.300 nan 0.000 0.486 401 T N -1.040 113.480 114.554 -0.058 0.000 2.746 401 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 401 T C 2.261 176.859 174.700 -0.170 0.000 1.039 401 T CA 1.637 63.645 62.100 -0.153 0.000 1.142 401 T CB -0.733 68.129 68.868 -0.010 0.000 0.866 401 T HN 0.340 nan 8.240 nan 0.000 0.444 402 S N 0.644 116.291 115.700 -0.088 0.000 2.370 402 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 402 S C 1.971 176.508 174.600 -0.104 0.000 1.033 402 S CA 0.768 58.926 58.200 -0.069 0.000 1.011 402 S CB -0.468 62.717 63.200 -0.025 0.000 0.852 402 S HN 0.245 nan 8.310 nan 0.000 0.457 403 L N 1.870 123.011 121.223 -0.135 0.000 2.017 403 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 403 L C 2.572 179.319 176.870 -0.204 0.000 1.073 403 L CA 2.126 56.882 54.840 -0.140 0.000 0.745 403 L CB -1.326 40.676 42.059 -0.096 0.000 0.894 403 L HN 0.358 nan 8.230 nan 0.000 0.432 404 A N -2.264 120.333 122.820 -0.372 0.000 2.172 404 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 404 A C 2.286 179.759 177.584 -0.184 0.000 1.154 404 A CA 1.495 53.333 52.037 -0.331 0.000 0.701 404 A CB -0.569 18.117 19.000 -0.523 0.000 0.789 404 A HN 0.467 nan 8.150 nan 0.000 0.465 405 S N -0.492 115.117 115.700 -0.152 0.000 2.562 405 S HA -0.061 4.409 4.470 -0.000 0.000 0.221 405 S C 1.872 176.432 174.600 -0.068 0.000 0.975 405 S CA 1.005 59.150 58.200 -0.093 0.000 0.918 405 S CB -0.061 63.094 63.200 -0.075 0.000 0.772 405 S HN 0.924 nan 8.310 nan 0.000 0.531 406 Q N -0.233 119.524 119.800 -0.071 0.000 2.477 406 Q HA 0.173 4.513 4.340 -0.000 0.000 0.252 406 Q C 0.881 176.855 176.000 -0.044 0.000 0.869 406 Q CA 0.187 55.961 55.803 -0.049 0.000 0.969 406 Q CB -0.067 28.646 28.738 -0.041 0.000 1.144 406 Q HN 0.587 nan 8.270 nan 0.000 0.577 407 C N 1.109 120.377 119.300 -0.053 0.000 2.366 407 C HA 0.708 5.168 4.460 -0.000 0.000 0.345 407 C C 0.804 175.770 174.990 -0.041 0.000 1.209 407 C CA -0.722 58.271 59.018 -0.041 0.000 2.050 407 C CB 0.949 28.666 27.740 -0.037 0.000 2.359 407 C HN 0.325 nan 8.230 nan 0.000 0.527 408 T N 1.533 116.071 114.554 -0.028 0.000 2.933 408 T HA 0.289 4.639 4.350 -0.000 0.000 0.306 408 T C 1.407 176.097 174.700 -0.017 0.000 1.045 408 T CA 0.622 62.710 62.100 -0.021 0.000 1.143 408 T CB 0.361 69.220 68.868 -0.014 0.000 1.003 408 T HN 1.421 nan 8.240 nan 0.000 0.540 409 A N 3.841 126.654 122.820 -0.012 0.000 1.958 409 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 409 A C 2.292 179.883 177.584 0.012 0.000 1.178 409 A CA 2.254 54.292 52.037 0.001 0.000 0.642 409 A CB -0.911 18.093 19.000 0.008 0.000 0.816 409 A HN 0.989 nan 8.150 nan 0.000 0.453 410 Q N -0.658 119.146 119.800 0.005 0.000 2.016 410 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 410 Q C 2.160 178.161 176.000 0.002 0.000 0.978 410 Q CA 1.849 57.655 55.803 0.006 0.000 0.833 410 Q CB -0.215 28.524 28.738 0.002 0.000 0.895 410 Q HN 0.825 nan 8.270 nan 0.000 0.427 411 E N -0.047 120.151 120.200 -0.005 0.000 2.106 411 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 411 E C 2.134 178.728 176.600 -0.010 0.000 0.984 411 E CA 0.879 57.273 56.400 -0.011 0.000 0.806 411 E CB -0.067 29.625 29.700 -0.015 0.000 0.750 411 E HN 0.346 nan 8.360 nan 0.000 0.458 412 L N 0.401 121.624 121.223 -0.001 0.000 2.005 412 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 412 L C 2.275 179.166 176.870 0.034 0.000 1.072 412 L CA 1.340 56.191 54.840 0.018 0.000 0.744 412 L CB -0.441 41.632 42.059 0.022 0.000 0.895 412 L HN 0.014 nan 8.230 nan 0.000 0.433 413 V N -0.164 119.775 119.914 0.041 0.000 2.469 413 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 413 V C 2.537 178.630 176.094 -0.001 0.000 1.064 413 V CA 2.291 64.616 62.300 0.041 0.000 1.066 413 V CB -0.647 31.205 31.823 0.048 0.000 0.667 413 V HN 0.485 nan 8.190 nan 0.000 0.461 414 M N -0.738 118.853 119.600 -0.014 0.000 2.156 414 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 414 M C 2.292 178.549 176.300 -0.072 0.000 1.067 414 M CA 1.899 57.178 55.300 -0.035 0.000 1.131 414 M CB -0.647 31.937 32.600 -0.027 0.000 1.368 414 M HN 0.303 nan 8.290 nan 0.000 0.416 415 T N 1.059 115.569 114.554 -0.075 0.000 2.821 415 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 415 T C 1.695 176.269 174.700 -0.211 0.000 1.046 415 T CA 0.999 63.031 62.100 -0.114 0.000 1.139 415 T CB -0.166 68.655 68.868 -0.078 0.000 0.871 415 T HN 0.161 nan 8.240 nan 0.000 0.454 416 L N 1.635 122.734 121.223 -0.206 0.000 2.072 416 L HA 0.107 4.446 4.340 -0.000 0.000 0.205 416 L C 2.183 178.774 176.870 -0.464 0.000 1.079 416 L CA 1.487 56.080 54.840 -0.412 0.000 0.752 416 L CB -0.600 41.345 42.059 -0.189 0.000 0.906 416 L HN 0.271 nan 8.230 nan 0.000 0.436 417 N N -0.962 117.624 118.700 -0.191 0.000 2.270 417 N HA -0.230 4.510 4.740 -0.000 0.000 0.181 417 N C 1.770 177.194 175.510 -0.143 0.000 1.016 417 N CA 0.784 53.777 53.050 -0.094 0.000 0.870 417 N CB 0.213 38.685 38.487 -0.026 0.000 0.979 417 N HN 0.305 nan 8.380 nan 0.000 0.431 418 E N 0.859 120.949 120.200 -0.183 0.000 2.077 418 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 418 E C 1.887 178.322 176.600 -0.275 0.000 0.989 418 E CA 0.727 57.021 56.400 -0.177 0.000 0.800 418 E CB -0.244 29.364 29.700 -0.153 0.000 0.746 418 E HN 0.313 nan 8.360 nan 0.000 0.452 419 L N -0.617 120.334 121.223 -0.453 0.000 2.044 419 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 419 L C 1.785 178.114 176.870 -0.902 0.000 1.075 419 L CA 1.556 55.956 54.840 -0.734 0.000 0.747 419 L CB -0.542 40.983 42.059 -0.891 0.000 0.903 419 L HN 0.117 nan 8.230 nan 0.000 0.435 420 F N -0.079 119.535 119.950 -0.560 0.000 2.407 420 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 420 F C 2.472 178.178 175.800 -0.156 0.000 1.097 420 F CA 0.496 58.262 58.000 -0.391 0.000 1.422 420 F CB -1.591 37.349 39.000 -0.100 0.000 1.067 420 F HN 0.203 nan 8.300 nan 0.000 0.539 421 A N -0.257 122.579 122.820 0.027 0.000 1.970 421 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 421 A C 2.383 179.986 177.584 0.031 0.000 1.170 421 A CA 0.870 52.935 52.037 0.047 0.000 0.645 421 A CB -0.580 18.427 19.000 0.012 0.000 0.816 421 A HN 0.243 nan 8.150 nan 0.000 0.447 422 R N -1.489 118.984 120.500 -0.044 0.000 2.092 422 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 422 R C 1.620 178.009 176.300 0.148 0.000 1.119 422 R CA 1.430 57.529 56.100 -0.001 0.000 0.970 422 R CB -0.280 29.972 30.300 -0.079 0.000 0.864 422 R HN 0.461 nan 8.270 nan 0.000 0.440 423 F N 1.230 121.146 119.950 -0.056 0.000 2.146 423 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 423 F C 1.937 177.735 175.800 -0.004 0.000 1.096 423 F CA 1.031 58.952 58.000 -0.132 0.000 1.275 423 F CB -0.782 37.916 39.000 -0.502 0.000 1.008 423 F HN 0.015 nan 8.300 nan 0.000 0.480 424 D N 0.108 120.667 120.400 0.264 0.000 2.218 424 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 424 D C 2.135 178.501 176.300 0.110 0.000 0.976 424 D CA 0.968 55.087 54.000 0.200 0.000 0.853 424 D CB -0.151 40.745 40.800 0.161 0.000 0.939 424 D HN 0.293 nan 8.370 nan 0.000 0.481 425 K N 0.040 120.495 120.400 0.092 0.000 2.044 425 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 425 K C 2.311 178.932 176.600 0.035 0.000 1.049 425 K CA 0.393 56.710 56.287 0.049 0.000 0.945 425 K CB -0.083 32.441 32.500 0.040 0.000 0.724 425 K HN 0.117 nan 8.250 nan 0.000 0.440 426 L N 0.976 122.232 121.223 0.055 0.000 2.042 426 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 426 L C 2.653 179.519 176.870 -0.007 0.000 1.076 426 L CA 1.238 56.091 54.840 0.022 0.000 0.749 426 L CB -0.733 41.346 42.059 0.034 0.000 0.893 426 L HN 0.214 nan 8.230 nan 0.000 0.432 427 A N 0.145 122.979 122.820 0.024 0.000 1.908 427 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 427 A C 2.566 180.131 177.584 -0.031 0.000 1.181 427 A CA 1.837 53.879 52.037 0.008 0.000 0.627 427 A CB -0.709 18.326 19.000 0.058 0.000 0.818 427 A HN 0.414 nan 8.150 nan 0.000 0.445 428 A N -0.119 122.686 122.820 -0.026 0.000 1.902 428 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 428 A C 1.915 179.429 177.584 -0.116 0.000 1.181 428 A CA 1.730 53.740 52.037 -0.044 0.000 0.623 428 A CB -0.537 18.449 19.000 -0.022 0.000 0.818 428 A HN 0.661 nan 8.150 nan 0.000 0.443 429 E N 0.173 120.292 120.200 -0.134 0.000 2.017 429 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 429 E C 1.235 177.556 176.600 -0.465 0.000 0.997 429 E CA 1.128 57.394 56.400 -0.222 0.000 0.804 429 E CB -0.267 29.359 29.700 -0.124 0.000 0.757 429 E HN 0.506 nan 8.360 nan 0.000 0.448 430 N N 0.785 119.309 118.700 -0.293 0.000 2.609 430 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 430 N C -0.429 174.949 175.510 -0.221 0.000 1.157 430 N CA 0.718 53.615 53.050 -0.255 0.000 0.918 430 N CB -0.082 38.356 38.487 -0.081 0.000 0.978 430 N HN 0.312 nan 8.380 nan 0.000 0.448 431 H N -2.944 116.124 119.070 -0.003 0.000 2.992 431 H HA -0.157 4.399 4.556 -0.000 0.000 0.266 431 H C -0.240 175.074 175.328 -0.024 0.000 1.200 431 H CA 0.357 56.397 56.048 -0.014 0.000 1.135 431 H CB -2.363 27.393 29.762 -0.010 0.000 1.282 431 H HN 0.243 nan 8.280 nan 0.000 0.351 432 C N 1.292 120.608 119.300 0.028 0.000 2.365 432 C HA 0.537 4.997 4.460 -0.000 0.000 0.351 432 C C 0.950 175.921 174.990 -0.031 0.000 1.240 432 C CA -0.822 58.193 59.018 -0.004 0.000 2.062 432 C CB 1.116 28.846 27.740 -0.017 0.000 2.387 432 C HN 0.359 nan 8.230 nan 0.000 0.537 433 L N 4.815 126.002 121.223 -0.060 0.000 2.280 433 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 433 L C 0.342 177.126 176.870 -0.143 0.000 1.023 433 L CA -0.004 54.783 54.840 -0.088 0.000 0.819 433 L CB 0.245 42.250 42.059 -0.090 0.000 1.212 433 L HN 0.562 nan 8.230 nan 0.000 0.420 434 R N 4.312 124.715 120.500 -0.162 0.000 2.522 434 R HA 0.085 4.425 4.340 -0.000 0.000 0.284 434 R C 0.455 176.545 176.300 -0.350 0.000 1.032 434 R CA 0.120 56.040 56.100 -0.300 0.000 1.049 434 R CB 0.468 30.641 30.300 -0.212 0.000 0.956 434 R HN 0.706 nan 8.270 nan 0.000 0.422 435 I N 3.574 123.790 120.570 -0.590 0.000 2.956 435 I HA 0.015 4.185 4.170 -0.000 0.000 0.233 435 I C 0.695 176.451 176.117 -0.601 0.000 1.054 435 I CA 1.282 62.215 61.300 -0.611 0.000 1.456 435 I CB -0.754 36.631 38.000 -1.025 0.000 1.297 435 I HN 0.594 nan 8.210 nan 0.000 0.448 436 K N 0.287 120.164 120.400 -0.871 0.000 2.578 436 K HA 0.554 4.874 4.320 -0.000 0.000 0.287 436 K C -1.506 174.846 176.600 -0.414 0.000 1.010 436 K CA -0.685 55.304 56.287 -0.498 0.000 0.889 436 K CB 1.989 34.325 32.500 -0.273 0.000 1.514 436 K HN -0.034 nan 8.250 nan 0.000 0.424 437 I N 2.013 122.439 120.570 -0.241 0.000 2.362 437 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 437 I C -0.372 175.707 176.117 -0.062 0.000 0.994 437 I CA -0.945 60.231 61.300 -0.207 0.000 1.158 437 I CB 1.347 39.192 38.000 -0.258 0.000 1.315 437 I HN 0.368 nan 8.210 nan 0.000 0.451 438 L N 7.057 128.270 121.223 -0.015 0.000 2.719 438 L HA 0.456 4.796 4.340 -0.000 0.000 0.236 438 L C 1.132 178.003 176.870 0.001 0.000 1.221 438 L CA -0.199 54.656 54.840 0.024 0.000 1.048 438 L CB -0.021 42.071 42.059 0.055 0.000 1.364 438 L HN 1.045 nan 8.230 nan 0.000 0.447 439 G N 1.916 110.717 108.800 0.002 0.000 4.886 439 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.305 439 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.305 439 G C 0.638 175.406 174.900 -0.219 0.000 1.483 439 G CA 0.485 45.547 45.100 -0.062 0.000 1.029 439 G HN 0.636 nan 8.290 nan 0.000 0.746 440 D N 0.386 120.549 120.400 -0.395 0.000 2.433 440 D HA 0.275 4.915 4.640 -0.000 0.000 0.211 440 D C 0.816 177.153 176.300 0.062 0.000 1.114 440 D CA 0.638 54.467 54.000 -0.286 0.000 0.837 440 D CB -0.389 39.980 40.800 -0.717 0.000 0.984 440 D HN 0.669 nan 8.370 nan 0.000 0.505 441 C N 1.242 120.562 119.300 0.034 0.000 2.369 441 C HA 0.625 5.085 4.460 -0.000 0.000 0.358 441 C C -1.101 173.948 174.990 0.098 0.000 1.274 441 C CA -0.539 58.544 59.018 0.107 0.000 1.935 441 C CB -0.910 26.881 27.740 0.085 0.000 2.431 441 C HN 0.341 nan 8.230 nan 0.000 0.545 442 Y N 6.662 126.962 120.300 0.000 0.000 2.373 442 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 442 Y C -0.982 174.888 175.900 -0.049 0.000 0.979 442 Y CA -0.706 57.331 58.100 -0.104 0.000 1.080 442 Y CB 0.982 39.362 38.460 -0.132 0.000 1.190 442 Y HN 0.781 nan 8.280 nan 0.000 0.446 443 Y N 4.026 123.856 120.300 -0.784 0.000 2.524 443 Y HA 0.818 5.367 4.550 -0.000 0.000 0.347 443 Y C -1.049 174.423 175.900 -0.713 0.000 1.005 443 Y CA -2.209 55.407 58.100 -0.807 0.000 1.025 443 Y CB 0.610 38.262 38.460 -1.347 0.000 1.275 443 Y HN 0.828 nan 8.280 nan 0.000 0.460 444 C N 1.283 120.324 119.300 -0.432 0.000 3.318 444 C HA 0.991 5.451 4.460 -0.000 0.000 0.322 444 C C -0.570 174.297 174.990 -0.205 0.000 1.398 444 C CA -0.551 58.262 59.018 -0.342 0.000 1.339 444 C CB 1.343 28.951 27.740 -0.219 0.000 1.668 444 C HN 1.538 nan 8.230 nan 0.000 0.462 445 V N -1.266 118.559 119.914 -0.149 0.000 3.114 445 V HA 0.925 5.045 4.120 -0.000 0.000 0.308 445 V C -0.580 175.469 176.094 -0.074 0.000 1.168 445 V CA -0.210 62.030 62.300 -0.101 0.000 1.015 445 V CB 1.493 33.255 31.823 -0.102 0.000 1.050 445 V HN 1.149 nan 8.190 nan 0.000 0.433 446 S N 0.761 116.421 115.700 -0.067 0.000 2.532 446 S HA 0.883 5.353 4.470 -0.000 0.000 0.301 446 S C 0.699 175.228 174.600 -0.117 0.000 1.083 446 S CA 0.170 58.346 58.200 -0.041 0.000 1.025 446 S CB 1.257 64.478 63.200 0.036 0.000 1.056 446 S HN 2.502 nan 8.310 nan 0.000 0.494 447 G N 1.055 109.787 108.800 -0.112 0.000 2.148 447 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.203 447 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.203 447 G C -0.487 174.272 174.900 -0.235 0.000 0.993 447 G CA -0.440 44.544 45.100 -0.194 0.000 0.661 447 G HN 0.535 nan 8.290 nan 0.000 0.518 448 L N 0.321 121.439 121.223 -0.175 0.000 2.422 448 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 448 L C -1.012 175.782 176.870 -0.127 0.000 0.984 448 L CA -1.942 52.787 54.840 -0.184 0.000 0.819 448 L CB 2.528 44.532 42.059 -0.093 0.000 1.330 448 L HN -0.038 nan 8.230 nan 0.000 0.410 449 P HA -0.026 nan 4.420 nan 0.000 0.217 449 P C -0.142 177.035 177.300 -0.206 0.000 1.154 449 P CA 0.820 63.826 63.100 -0.157 0.000 0.841 449 P CB 0.493 32.123 31.700 -0.117 0.000 0.788 450 E N 0.260 120.377 120.200 -0.139 0.000 2.301 450 E HA 0.459 4.809 4.350 -0.000 0.000 0.275 450 E C 0.017 176.536 176.600 -0.135 0.000 1.030 450 E CA -0.823 55.507 56.400 -0.116 0.000 0.852 450 E CB 0.921 30.580 29.700 -0.068 0.000 1.060 450 E HN 0.119 nan 8.360 nan 0.000 0.401 451 A N 3.439 126.188 122.820 -0.117 0.000 2.520 451 A HA 0.123 4.443 4.320 -0.000 0.000 0.235 451 A C 0.225 177.773 177.584 -0.060 0.000 1.065 451 A CA 0.477 52.456 52.037 -0.098 0.000 0.764 451 A CB 0.269 19.240 19.000 -0.049 0.000 1.002 451 A HN 0.693 nan 8.150 nan 0.000 0.502 452 R N 1.032 121.513 120.500 -0.032 0.000 2.626 452 R HA 0.557 4.897 4.340 -0.000 0.000 0.274 452 R C 0.299 176.665 176.300 0.109 0.000 1.031 452 R CA -0.017 56.088 56.100 0.008 0.000 0.898 452 R CB 1.457 31.750 30.300 -0.011 0.000 1.222 452 R HN 0.765 nan 8.270 nan 0.000 0.455 453 A N 1.998 124.853 122.820 0.058 0.000 1.997 453 A HA -0.015 4.305 4.320 -0.000 0.000 0.212 453 A C 1.213 178.774 177.584 -0.039 0.000 1.178 453 A CA 1.155 53.225 52.037 0.054 0.000 0.698 453 A CB -0.198 18.815 19.000 0.022 0.000 0.842 453 A HN 0.834 nan 8.150 nan 0.000 0.458 454 D N -0.606 119.771 120.400 -0.037 0.000 2.378 454 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 454 D C 1.512 177.836 176.300 0.041 0.000 1.012 454 D CA 0.826 54.792 54.000 -0.056 0.000 0.905 454 D CB -0.299 40.457 40.800 -0.073 0.000 0.895 454 D HN 0.762 nan 8.370 nan 0.000 0.532 455 H N -0.663 118.419 119.070 0.020 0.000 2.292 455 H HA -0.196 4.360 4.556 -0.000 0.000 0.292 455 H C 1.829 177.154 175.328 -0.005 0.000 1.100 455 H CA 2.171 58.206 56.048 -0.022 0.000 1.238 455 H CB -0.788 28.903 29.762 -0.118 0.000 1.355 455 H HN 0.058 nan 8.280 nan 0.000 0.484 456 A N 0.307 123.006 122.820 -0.202 0.000 2.015 456 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 456 A C 1.912 179.475 177.584 -0.034 0.000 1.163 456 A CA 1.437 53.433 52.037 -0.068 0.000 0.646 456 A CB -0.714 18.190 19.000 -0.159 0.000 0.806 456 A HN 0.690 nan 8.150 nan 0.000 0.448 457 H N -0.966 118.103 119.070 -0.002 0.000 2.395 457 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 457 H C 2.211 177.576 175.328 0.062 0.000 1.070 457 H CA 1.597 57.696 56.048 0.083 0.000 1.356 457 H CB -0.591 29.241 29.762 0.116 0.000 1.401 457 H HN 0.539 nan 8.280 nan 0.000 0.524 458 C N -0.266 119.149 119.300 0.191 0.000 2.398 458 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 458 C C 2.962 177.986 174.990 0.056 0.000 1.222 458 C CA 0.892 59.987 59.018 0.129 0.000 1.746 458 C CB -1.011 26.813 27.740 0.139 0.000 2.039 458 C HN 0.670 nan 8.230 nan 0.000 0.470 459 C N 0.384 119.703 119.300 0.032 0.000 2.440 459 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 459 C C 2.798 177.758 174.990 -0.050 0.000 1.295 459 C CA 0.904 59.915 59.018 -0.011 0.000 1.738 459 C CB -1.300 26.436 27.740 -0.007 0.000 1.987 459 C HN 0.555 nan 8.230 nan 0.000 0.492 460 V N 0.845 120.705 119.914 -0.089 0.000 2.343 460 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 460 V C 2.586 178.600 176.094 -0.133 0.000 1.051 460 V CA 1.811 63.988 62.300 -0.205 0.000 1.036 460 V CB -0.649 30.882 31.823 -0.487 0.000 0.654 460 V HN 0.488 nan 8.190 nan 0.000 0.451 461 E N -0.392 119.792 120.200 -0.026 0.000 2.077 461 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 461 E C 2.073 178.667 176.600 -0.011 0.000 0.989 461 E CA 1.696 58.114 56.400 0.030 0.000 0.800 461 E CB -0.374 29.377 29.700 0.086 0.000 0.746 461 E HN 0.597 nan 8.360 nan 0.000 0.452 462 M N 0.229 119.811 119.600 -0.029 0.000 2.086 462 M HA -0.077 4.403 4.480 -0.000 0.000 0.261 462 M C 2.059 178.300 176.300 -0.099 0.000 1.067 462 M CA 2.254 57.518 55.300 -0.060 0.000 1.116 462 M CB -0.610 31.958 32.600 -0.055 0.000 1.348 462 M HN 0.065 nan 8.290 nan 0.000 0.407 463 G N 0.179 108.925 108.800 -0.090 0.000 2.418 463 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 463 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 463 G C 1.442 176.297 174.900 -0.073 0.000 1.158 463 G CA 1.121 46.163 45.100 -0.097 0.000 0.771 463 G HN 0.435 nan 8.290 nan 0.000 0.545 464 M N 1.073 120.642 119.600 -0.051 0.000 2.065 464 M HA -0.072 4.408 4.480 -0.000 0.000 0.259 464 M C 2.088 178.383 176.300 -0.008 0.000 1.069 464 M CA 1.344 56.635 55.300 -0.016 0.000 1.110 464 M CB -1.028 31.579 32.600 0.012 0.000 1.328 464 M HN 0.128 nan 8.290 nan 0.000 0.405 465 D N 0.020 120.410 120.400 -0.017 0.000 2.117 465 D HA -0.103 4.536 4.640 -0.000 0.000 0.197 465 D C 2.113 178.410 176.300 -0.004 0.000 0.987 465 D CA 1.166 55.163 54.000 -0.005 0.000 0.829 465 D CB -0.198 40.597 40.800 -0.008 0.000 0.961 465 D HN 0.366 nan 8.370 nan 0.000 0.460 466 M N 0.190 119.735 119.600 -0.091 0.000 2.065 466 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 466 M C 2.367 178.679 176.300 0.021 0.000 1.069 466 M CA 1.220 56.418 55.300 -0.170 0.000 1.110 466 M CB -0.271 32.017 32.600 -0.520 0.000 1.328 466 M HN -0.023 nan 8.290 nan 0.000 0.405 467 I N -0.330 120.237 120.570 -0.004 0.000 2.335 467 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 467 I C 2.382 178.533 176.117 0.057 0.000 1.129 467 I CA 1.401 62.725 61.300 0.039 0.000 1.402 467 I CB -0.529 37.484 38.000 0.021 0.000 1.069 467 I HN 0.444 nan 8.210 nan 0.000 0.424 468 E N 1.045 121.276 120.200 0.051 0.000 2.076 468 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 468 E C 2.335 178.973 176.600 0.063 0.000 0.979 468 E CA 0.928 57.357 56.400 0.049 0.000 0.807 468 E CB 0.056 29.779 29.700 0.038 0.000 0.761 468 E HN 0.442 nan 8.360 nan 0.000 0.454 469 A N 1.438 124.319 122.820 0.101 0.000 1.865 469 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 469 A C 2.145 179.776 177.584 0.078 0.000 1.191 469 A CA 1.597 53.703 52.037 0.115 0.000 0.623 469 A CB -0.855 18.292 19.000 0.245 0.000 0.826 469 A HN 0.328 nan 8.150 nan 0.000 0.444 470 I N 0.288 120.936 120.570 0.130 0.000 2.248 470 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 470 I C 2.630 178.764 176.117 0.029 0.000 1.107 470 I CA 1.597 62.940 61.300 0.071 0.000 1.373 470 I CB -0.381 37.695 38.000 0.126 0.000 1.055 470 I HN 0.264 nan 8.210 nan 0.000 0.418 471 S N 0.962 116.684 115.700 0.038 0.000 2.355 471 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 471 S C 1.987 176.592 174.600 0.009 0.000 1.031 471 S CA 1.176 59.390 58.200 0.023 0.000 0.993 471 S CB -0.388 62.828 63.200 0.027 0.000 0.859 471 S HN 0.361 nan 8.310 nan 0.000 0.453 472 L N 1.237 122.464 121.223 0.008 0.000 2.093 472 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 472 L C 2.283 179.141 176.870 -0.020 0.000 1.085 472 L CA 0.807 55.645 54.840 -0.003 0.000 0.755 472 L CB -0.751 41.308 42.059 0.000 0.000 0.904 472 L HN 0.200 nan 8.230 nan 0.000 0.435 473 V N -0.293 119.600 119.914 -0.034 0.000 2.548 473 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 473 V C 2.603 178.667 176.094 -0.050 0.000 1.055 473 V CA 1.477 63.740 62.300 -0.061 0.000 1.065 473 V CB -0.710 31.045 31.823 -0.112 0.000 0.681 473 V HN 0.443 nan 8.190 nan 0.000 0.462 474 R N 0.313 120.794 120.500 -0.032 0.000 2.090 474 R HA -0.195 4.144 4.340 -0.000 0.000 0.228 474 R C 2.297 178.587 176.300 -0.017 0.000 1.110 474 R CA 1.754 57.841 56.100 -0.022 0.000 0.973 474 R CB -0.029 30.268 30.300 -0.006 0.000 0.869 474 R HN 0.586 nan 8.270 nan 0.000 0.440 475 E N 1.264 121.455 120.200 -0.013 0.000 2.017 475 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 475 E C 2.060 178.652 176.600 -0.014 0.000 0.997 475 E CA 2.271 58.664 56.400 -0.010 0.000 0.804 475 E CB -0.235 29.461 29.700 -0.007 0.000 0.757 475 E HN 0.497 nan 8.360 nan 0.000 0.448 476 M N -1.492 118.096 119.600 -0.020 0.000 2.419 476 M HA 0.087 4.567 4.480 -0.000 0.000 0.264 476 M C 1.519 177.804 176.300 -0.026 0.000 1.082 476 M CA 1.668 56.955 55.300 -0.022 0.000 1.119 476 M CB 0.034 32.619 32.600 -0.024 0.000 1.398 476 M HN -0.095 nan 8.290 nan 0.000 0.453 477 T N 0.455 114.991 114.554 -0.031 0.000 2.901 477 T HA 0.296 4.646 4.350 -0.000 0.000 0.252 477 T C 1.528 176.213 174.700 -0.025 0.000 1.035 477 T CA 1.295 63.375 62.100 -0.033 0.000 1.142 477 T CB -0.039 68.801 68.868 -0.045 0.000 0.869 477 T HN 0.738 nan 8.240 nan 0.000 0.442 478 G N 0.875 109.662 108.800 -0.021 0.000 2.176 478 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.232 478 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.232 478 G C 0.207 175.098 174.900 -0.014 0.000 0.986 478 G CA 0.011 45.102 45.100 -0.015 0.000 0.643 478 G HN 0.542 nan 8.290 nan 0.000 0.522 479 V N 1.249 121.152 119.914 -0.018 0.000 2.686 479 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 479 V C 0.816 176.905 176.094 -0.008 0.000 1.057 479 V CA -0.632 61.659 62.300 -0.015 0.000 1.012 479 V CB 1.682 33.492 31.823 -0.021 0.000 1.006 479 V HN 0.313 nan 8.190 nan 0.000 0.477 480 N N 3.688 122.389 118.700 0.001 0.000 2.819 480 N HA 0.080 4.820 4.740 -0.000 0.000 0.284 480 N C -0.724 174.800 175.510 0.023 0.000 1.196 480 N CA 0.092 53.148 53.050 0.011 0.000 1.114 480 N CB 0.021 38.516 38.487 0.013 0.000 1.437 480 N HN 0.414 nan 8.380 nan 0.000 0.518 481 V N 3.226 123.149 119.914 0.016 0.000 2.370 481 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 481 V C 0.030 176.148 176.094 0.040 0.000 1.029 481 V CA -0.821 61.494 62.300 0.024 0.000 0.870 481 V CB 1.007 32.822 31.823 -0.014 0.000 0.984 481 V HN 0.440 nan 8.190 nan 0.000 0.451 482 N N 5.159 123.896 118.700 0.062 0.000 2.369 482 N HA 0.628 5.368 4.740 -0.000 0.000 0.287 482 N C -1.212 174.353 175.510 0.092 0.000 1.067 482 N CA -0.508 52.583 53.050 0.069 0.000 0.888 482 N CB 2.593 41.114 38.487 0.056 0.000 1.616 482 N HN 0.531 nan 8.380 nan 0.000 0.482 483 M N 1.223 120.884 119.600 0.100 0.000 2.591 483 M HA 0.483 4.963 4.480 -0.000 0.000 0.306 483 M C -0.321 176.036 176.300 0.093 0.000 1.190 483 M CA -0.638 54.734 55.300 0.119 0.000 0.889 483 M CB 2.930 35.630 32.600 0.167 0.000 1.728 483 M HN 0.085 nan 8.290 nan 0.000 0.458 484 R N 1.044 121.602 120.500 0.097 0.000 2.393 484 R HA 0.713 5.053 4.340 -0.000 0.000 0.310 484 R C -1.288 175.073 176.300 0.102 0.000 0.968 484 R CA -0.707 55.444 56.100 0.085 0.000 0.867 484 R CB 1.827 32.173 30.300 0.076 0.000 1.124 484 R HN 0.419 nan 8.270 nan 0.000 0.450 485 V N 1.371 121.343 119.914 0.097 0.000 2.581 485 V HA 0.704 4.824 4.120 -0.000 0.000 0.303 485 V C 0.372 176.551 176.094 0.141 0.000 1.041 485 V CA -0.766 61.596 62.300 0.103 0.000 0.907 485 V CB 1.973 33.828 31.823 0.053 0.000 0.994 485 V HN 0.965 nan 8.190 nan 0.000 0.442 486 G N 3.856 112.750 108.800 0.156 0.000 2.687 486 G HA2 0.790 4.750 3.960 -0.000 0.000 0.301 486 G HA3 0.790 4.750 3.960 -0.000 0.000 0.301 486 G C -1.368 173.621 174.900 0.149 0.000 1.416 486 G CA -0.437 44.754 45.100 0.152 0.000 1.005 486 G HN 0.566 nan 8.290 nan 0.000 0.509 487 I N 0.988 121.620 120.570 0.102 0.000 2.647 487 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 487 I C -0.771 175.437 176.117 0.151 0.000 1.078 487 I CA -0.969 60.397 61.300 0.110 0.000 1.048 487 I CB 2.931 40.962 38.000 0.051 0.000 1.239 487 I HN 0.700 nan 8.210 nan 0.000 0.421 488 H N 2.790 121.895 119.070 0.058 0.000 3.037 488 H HA 0.642 5.198 4.556 -0.000 0.000 0.355 488 H C -1.765 173.607 175.328 0.074 0.000 1.263 488 H CA -0.436 55.650 56.048 0.063 0.000 1.129 488 H CB 2.185 31.978 29.762 0.052 0.000 1.861 488 H HN 0.499 nan 8.280 nan 0.000 0.546 489 S N 1.361 116.584 115.700 -0.795 0.000 2.526 489 S HA 0.822 5.292 4.470 -0.000 0.000 0.293 489 S C -0.237 174.058 174.600 -0.508 0.000 1.092 489 S CA -0.017 57.915 58.200 -0.446 0.000 0.980 489 S CB 1.698 64.826 63.200 -0.119 0.000 1.048 489 S HN 1.118 nan 8.310 nan 0.000 0.483 490 G N 1.989 110.648 108.800 -0.234 0.000 2.441 490 G HA2 0.359 4.319 3.960 -0.000 0.000 0.225 490 G HA3 0.359 4.319 3.960 -0.000 0.000 0.225 490 G C -1.628 173.242 174.900 -0.050 0.000 1.200 490 G CA -0.888 44.173 45.100 -0.066 0.000 0.947 490 G HN 0.823 nan 8.290 nan 0.000 0.484 491 R N -1.079 119.425 120.500 0.007 0.000 2.674 491 R HA 0.860 5.200 4.340 -0.000 0.000 0.266 491 R C -0.481 175.818 176.300 -0.002 0.000 1.016 491 R CA -0.439 55.651 56.100 -0.017 0.000 1.062 491 R CB 2.046 32.330 30.300 -0.028 0.000 1.142 491 R HN 1.514 nan 8.270 nan 0.000 0.517 492 V N -2.060 117.838 119.914 -0.027 0.000 3.048 492 V HA 0.440 4.559 4.120 -0.000 0.000 0.303 492 V C -1.389 174.699 176.094 -0.011 0.000 1.214 492 V CA -1.045 61.262 62.300 0.012 0.000 0.984 492 V CB 1.803 33.629 31.823 0.005 0.000 1.054 492 V HN 0.965 nan 8.190 nan 0.000 0.430 493 H N 2.000 121.141 119.070 0.118 0.000 2.458 493 H HA 0.845 5.400 4.556 -0.000 0.000 0.330 493 H C 0.032 175.473 175.328 0.190 0.000 1.111 493 H CA 0.419 56.562 56.048 0.157 0.000 1.245 493 H CB 1.562 31.447 29.762 0.204 0.000 1.456 493 H HN 1.242 nan 8.280 nan 0.000 0.488 494 C N 2.379 121.831 119.300 0.254 0.000 2.888 494 C HA 0.995 5.454 4.460 -0.000 0.000 0.308 494 C C 0.470 175.505 174.990 0.074 0.000 1.213 494 C CA 0.281 59.259 59.018 -0.067 0.000 1.461 494 C CB 0.922 28.476 27.740 -0.311 0.000 1.934 494 C HN 1.039 nan 8.230 nan 0.000 0.474 495 G N 1.045 109.759 108.800 -0.143 0.000 2.591 495 G HA2 0.620 4.580 3.960 -0.000 0.000 0.104 495 G HA3 0.620 4.580 3.960 -0.000 0.000 0.104 495 G C -0.931 174.025 174.900 0.093 0.000 1.097 495 G CA 0.645 45.817 45.100 0.120 0.000 1.076 495 G HN 2.309 nan 8.290 nan 0.000 0.485 496 V N -1.540 118.403 119.914 0.048 0.000 3.130 496 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 496 V C -0.623 175.378 176.094 -0.155 0.000 1.158 496 V CA -1.045 61.157 62.300 -0.163 0.000 1.029 496 V CB 1.694 32.998 31.823 -0.865 0.000 1.057 496 V HN 0.904 nan 8.190 nan 0.000 0.436 497 L N 1.732 122.899 121.223 -0.093 0.000 2.354 497 L HA 0.932 5.271 4.340 -0.000 0.000 0.264 497 L C 0.785 177.705 176.870 0.084 0.000 1.008 497 L CA 0.073 54.890 54.840 -0.039 0.000 0.819 497 L CB 1.888 43.929 42.059 -0.030 0.000 1.339 497 L HN 1.459 nan 8.230 nan 0.000 0.420 498 G N 0.728 109.590 108.800 0.104 0.000 2.642 498 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.231 498 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.231 498 G C 0.009 175.095 174.900 0.310 0.000 1.338 498 G CA 0.038 45.227 45.100 0.148 0.000 0.883 498 G HN 0.566 nan 8.290 nan 0.000 0.570 499 L N -0.444 120.888 121.223 0.182 0.000 2.685 499 L HA 0.364 4.704 4.340 -0.000 0.000 0.235 499 L C 1.495 178.319 176.870 -0.077 0.000 1.070 499 L CA -0.107 54.785 54.840 0.088 0.000 0.888 499 L CB -0.065 41.974 42.059 -0.033 0.000 1.203 499 L HN 0.363 nan 8.230 nan 0.000 0.499 500 R N 1.010 121.516 120.500 0.011 0.000 2.720 500 R HA 0.322 4.662 4.340 -0.000 0.000 0.272 500 R C -0.297 176.042 176.300 0.066 0.000 0.991 500 R CA -0.853 55.224 56.100 -0.038 0.000 1.010 500 R CB 0.842 31.133 30.300 -0.016 0.000 1.141 500 R HN -0.100 nan 8.270 nan 0.000 0.494 501 K N 0.837 121.249 120.400 0.021 0.000 3.730 501 K HA -0.183 4.137 4.320 -0.000 0.000 0.276 501 K C -0.617 176.122 176.600 0.233 0.000 0.904 501 K CA 0.667 57.008 56.287 0.090 0.000 0.741 501 K CB -1.008 31.538 32.500 0.076 0.000 1.542 501 K HN 0.470 nan 8.250 nan 0.000 0.446 502 W N 1.356 122.659 121.300 0.004 0.000 2.193 502 W HA 0.139 4.799 4.660 -0.000 0.000 0.338 502 W C 0.966 177.504 176.519 0.032 0.000 1.310 502 W CA 0.142 57.498 57.345 0.018 0.000 1.243 502 W CB 0.318 29.772 29.460 -0.011 0.000 1.165 502 W HN 0.217 nan 8.180 nan 0.000 0.566 503 Q N 2.923 122.857 119.800 0.223 0.000 2.280 503 Q HA 0.144 4.484 4.340 -0.000 0.000 0.259 503 Q C -1.011 175.042 176.000 0.089 0.000 0.964 503 Q CA -1.058 54.824 55.803 0.132 0.000 0.844 503 Q CB 2.215 31.003 28.738 0.082 0.000 1.334 503 Q HN 0.243 nan 8.270 nan 0.000 0.423 504 F N 2.436 122.331 119.950 -0.092 0.000 2.607 504 F HA 0.143 4.670 4.527 -0.000 0.000 0.374 504 F C 0.032 175.677 175.800 -0.258 0.000 1.104 504 F CA 1.130 59.035 58.000 -0.158 0.000 1.296 504 F CB 0.468 39.375 39.000 -0.155 0.000 1.085 504 F HN 0.526 nan 8.300 nan 0.000 0.584 505 D N 2.585 122.406 120.400 -0.965 0.000 2.643 505 D HA 0.530 5.170 4.640 -0.000 0.000 0.283 505 D C -1.570 173.794 176.300 -1.560 0.000 1.242 505 D CA -0.117 53.235 54.000 -1.081 0.000 0.863 505 D CB 2.246 42.555 40.800 -0.819 0.000 1.382 505 D HN 0.406 nan 8.370 nan 0.000 0.444 506 V N -1.964 117.180 119.914 -1.283 0.000 2.823 506 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 506 V C -1.275 174.277 176.094 -0.903 0.000 1.072 506 V CA -0.629 61.114 62.300 -0.928 0.000 0.937 506 V CB 2.538 34.124 31.823 -0.395 0.000 1.013 506 V HN 0.481 nan 8.190 nan 0.000 0.430 507 W N 2.290 123.592 121.300 0.003 0.000 3.274 507 W HA 0.771 5.431 4.660 0.000 0.000 0.327 507 W C -0.294 176.265 176.519 0.065 0.000 1.172 507 W CA 0.116 57.479 57.345 0.030 0.000 1.217 507 W CB 1.974 31.439 29.460 0.008 0.000 1.376 507 W HN 1.246 nan 8.180 nan 0.000 0.507 508 S N 0.262 116.115 115.700 0.255 0.000 2.735 508 S HA 0.033 4.503 4.470 -0.000 0.000 0.276 508 S C -0.073 174.600 174.600 0.122 0.000 0.957 508 S CA -0.750 57.560 58.200 0.184 0.000 0.933 508 S CB 0.695 63.986 63.200 0.151 0.000 1.182 508 S HN 0.355 nan 8.310 nan 0.000 0.459 509 N N 1.211 119.972 118.700 0.102 0.000 2.223 509 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 509 N C 0.931 176.471 175.510 0.050 0.000 1.016 509 N CA 1.702 54.792 53.050 0.066 0.000 0.863 509 N CB -0.640 37.882 38.487 0.058 0.000 0.983 509 N HN 0.640 nan 8.380 nan 0.000 0.429 510 D N 0.464 120.931 120.400 0.111 0.000 2.144 510 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 510 D C 2.014 178.426 176.300 0.186 0.000 0.984 510 D CA 0.607 54.733 54.000 0.211 0.000 0.834 510 D CB -0.059 40.915 40.800 0.290 0.000 0.955 510 D HN 0.055 nan 8.370 nan 0.000 0.465 511 V N 1.069 121.059 119.914 0.128 0.000 2.427 511 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 511 V C 2.488 178.572 176.094 -0.017 0.000 1.051 511 V CA 1.632 64.007 62.300 0.125 0.000 1.048 511 V CB -0.748 31.142 31.823 0.112 0.000 0.666 511 V HN 0.189 nan 8.190 nan 0.000 0.456 512 T N 0.735 115.249 114.554 -0.067 0.000 2.746 512 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 512 T C 1.905 176.418 174.700 -0.311 0.000 1.039 512 T CA 1.736 63.715 62.100 -0.202 0.000 1.142 512 T CB -0.323 68.471 68.868 -0.123 0.000 0.866 512 T HN 0.297 nan 8.240 nan 0.000 0.444 513 L N 1.634 122.726 121.223 -0.218 0.000 2.017 513 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 513 L C 2.641 179.388 176.870 -0.204 0.000 1.073 513 L CA 1.891 56.590 54.840 -0.234 0.000 0.745 513 L CB -1.244 40.630 42.059 -0.308 0.000 0.894 513 L HN 0.222 nan 8.230 nan 0.000 0.432 514 A N -0.391 122.365 122.820 -0.108 0.000 1.892 514 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 514 A C 2.312 179.693 177.584 -0.337 0.000 1.188 514 A CA 2.193 54.233 52.037 0.004 0.000 0.631 514 A CB -1.202 17.980 19.000 0.302 0.000 0.822 514 A HN 0.724 nan 8.150 nan 0.000 0.447 515 N N -1.635 116.503 118.700 -0.938 0.000 2.149 515 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 515 N C 1.676 176.734 175.510 -0.754 0.000 1.019 515 N CA 1.252 53.398 53.050 -1.506 0.000 0.857 515 N CB -0.260 37.324 38.487 -1.506 0.000 0.997 515 N HN 0.651 nan 8.380 nan 0.000 0.426 516 H N -0.151 118.613 119.070 -0.509 0.000 2.462 516 H HA 0.027 4.583 4.556 -0.000 0.000 0.292 516 H C 1.936 177.173 175.328 -0.151 0.000 1.049 516 H CA 0.733 56.581 56.048 -0.333 0.000 1.334 516 H CB 0.209 29.709 29.762 -0.436 0.000 1.404 516 H HN 0.329 nan 8.280 nan 0.000 0.544 517 M N 0.391 119.974 119.600 -0.029 0.000 2.229 517 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 517 M C 2.215 178.599 176.300 0.141 0.000 1.063 517 M CA 0.965 56.289 55.300 0.040 0.000 1.114 517 M CB -0.524 32.044 32.600 -0.052 0.000 1.387 517 M HN 0.328 nan 8.290 nan 0.000 0.420 518 E N 0.682 120.903 120.200 0.034 0.000 2.072 518 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 518 E C 1.826 178.456 176.600 0.051 0.000 0.982 518 E CA 1.408 57.852 56.400 0.072 0.000 0.803 518 E CB 0.075 29.813 29.700 0.062 0.000 0.755 518 E HN 0.359 nan 8.360 nan 0.000 0.453 519 A N 0.860 123.674 122.820 -0.010 0.000 1.930 519 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 519 A C 2.404 180.022 177.584 0.057 0.000 1.175 519 A CA 1.626 53.665 52.037 0.004 0.000 0.627 519 A CB -0.897 18.082 19.000 -0.034 0.000 0.815 519 A HN 0.408 nan 8.150 nan 0.000 0.443 520 G N -0.631 108.236 108.800 0.112 0.000 2.712 520 G HA2 0.346 4.306 3.960 -0.000 0.000 0.212 520 G HA3 0.346 4.306 3.960 -0.000 0.000 0.212 520 G C 0.892 175.807 174.900 0.026 0.000 1.142 520 G CA 0.662 45.836 45.100 0.124 0.000 0.789 520 G HN 0.750 nan 8.290 nan 0.000 0.535 521 G N -0.139 108.725 108.800 0.107 0.000 2.647 521 G HA2 0.436 4.396 3.960 -0.000 0.000 0.271 521 G HA3 0.436 4.396 3.960 -0.000 0.000 0.271 521 G C -0.294 174.549 174.900 -0.094 0.000 1.300 521 G CA -0.437 44.641 45.100 -0.037 0.000 0.997 521 G HN 0.312 nan 8.290 nan 0.000 0.533 522 K N -0.539 119.814 120.400 -0.079 0.000 2.375 522 K HA 0.567 4.887 4.320 -0.000 0.000 0.249 522 K C -0.077 176.523 176.600 -0.000 0.000 0.942 522 K CA -0.700 55.559 56.287 -0.047 0.000 0.806 522 K CB 2.312 34.771 32.500 -0.069 0.000 1.227 522 K HN 0.628 nan 8.250 nan 0.000 0.430 523 A N 1.005 123.832 122.820 0.011 0.000 2.580 523 A HA 0.296 4.615 4.320 -0.000 0.000 0.244 523 A C 1.202 178.803 177.584 0.029 0.000 1.045 523 A CA 1.259 53.313 52.037 0.028 0.000 0.761 523 A CB -1.032 17.984 19.000 0.028 0.000 0.962 523 A HN 0.996 nan 8.150 nan 0.000 0.512 524 G N 2.025 110.849 108.800 0.039 0.000 2.168 524 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.257 524 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.257 524 G C 0.269 175.189 174.900 0.033 0.000 0.997 524 G CA 0.754 45.877 45.100 0.037 0.000 0.708 524 G HN 0.890 nan 8.290 nan 0.000 0.520 525 R N -0.856 119.664 120.500 0.034 0.000 2.854 525 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 525 R C -0.058 176.274 176.300 0.053 0.000 0.994 525 R CA -1.220 54.902 56.100 0.037 0.000 0.945 525 R CB 1.108 31.425 30.300 0.028 0.000 1.194 525 R HN 0.172 nan 8.270 nan 0.000 0.476 526 I N 2.251 122.853 120.570 0.054 0.000 2.313 526 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 526 I C 0.513 176.709 176.117 0.132 0.000 1.091 526 I CA -0.246 61.091 61.300 0.062 0.000 1.216 526 I CB 0.269 38.265 38.000 -0.006 0.000 1.434 526 I HN 0.277 nan 8.210 nan 0.000 0.487 527 H N 7.583 126.677 119.070 0.041 0.000 2.767 527 H HA 0.451 5.007 4.556 -0.000 0.000 0.316 527 H C -0.499 174.878 175.328 0.082 0.000 1.059 527 H CA -0.473 55.612 56.048 0.061 0.000 1.461 527 H CB 0.996 30.789 29.762 0.052 0.000 1.475 527 H HN 0.613 nan 8.280 nan 0.000 0.531 528 I N 1.678 122.259 120.570 0.019 0.000 3.002 528 I HA 0.471 4.641 4.170 -0.000 0.000 0.310 528 I C -0.178 175.957 176.117 0.029 0.000 1.087 528 I CA -0.941 60.364 61.300 0.009 0.000 1.017 528 I CB 2.440 40.487 38.000 0.079 0.000 1.226 528 I HN 0.470 nan 8.210 nan 0.000 0.443 529 T N -0.518 114.107 114.554 0.118 0.000 2.912 529 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 529 T C 0.721 175.618 174.700 0.329 0.000 0.989 529 T CA -0.610 61.606 62.100 0.193 0.000 0.995 529 T CB 1.819 70.844 68.868 0.261 0.000 1.077 529 T HN 0.903 nan 8.240 nan 0.000 0.531 530 K N 0.235 120.857 120.400 0.371 0.000 2.097 530 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 530 K C 2.367 179.080 176.600 0.188 0.000 1.049 530 K CA 1.226 57.739 56.287 0.378 0.000 0.933 530 K CB -0.803 31.916 32.500 0.365 0.000 0.717 530 K HN 0.728 nan 8.250 nan 0.000 0.442 531 A N 0.336 123.282 122.820 0.210 0.000 1.972 531 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 531 A C 2.097 179.785 177.584 0.173 0.000 1.169 531 A CA 2.081 54.216 52.037 0.163 0.000 0.635 531 A CB -0.763 18.377 19.000 0.233 0.000 0.810 531 A HN 0.393 nan 8.150 nan 0.000 0.446 532 T N -0.262 114.396 114.554 0.174 0.000 2.812 532 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 532 T C 1.789 176.557 174.700 0.113 0.000 1.042 532 T CA 1.277 63.478 62.100 0.168 0.000 1.140 532 T CB -0.296 68.631 68.868 0.097 0.000 0.870 532 T HN 0.288 nan 8.240 nan 0.000 0.445 533 L N 2.185 123.429 121.223 0.034 0.000 2.127 533 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 533 L C 2.373 179.191 176.870 -0.086 0.000 1.089 533 L CA 1.702 56.492 54.840 -0.083 0.000 0.757 533 L CB -0.707 41.194 42.059 -0.264 0.000 0.899 533 L HN 0.307 nan 8.230 nan 0.000 0.434 534 S N -2.465 113.180 115.700 -0.091 0.000 2.603 534 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 534 S C 1.215 175.658 174.600 -0.263 0.000 0.972 534 S CA 0.494 58.580 58.200 -0.189 0.000 0.935 534 S CB -0.553 62.496 63.200 -0.252 0.000 0.769 534 S HN 0.548 nan 8.310 nan 0.000 0.536 535 Y N -0.448 119.813 120.300 -0.064 0.000 2.453 535 Y HA 0.499 5.049 4.550 -0.000 0.000 0.247 535 Y C 1.223 177.055 175.900 -0.114 0.000 1.124 535 Y CA -0.501 57.547 58.100 -0.087 0.000 1.243 535 Y CB 0.293 38.672 38.460 -0.134 0.000 1.213 535 Y HN 0.242 nan 8.280 nan 0.000 0.523 536 L N 0.342 121.548 121.223 -0.028 0.000 2.492 536 L HA 0.045 4.385 4.340 -0.000 0.000 0.223 536 L C 0.676 177.557 176.870 0.018 0.000 1.132 536 L CA 0.845 55.560 54.840 -0.209 0.000 0.850 536 L CB -0.873 41.120 42.059 -0.110 0.000 0.966 536 L HN 0.271 nan 8.230 nan 0.000 0.454 537 N N -0.212 118.523 118.700 0.058 0.000 2.681 537 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 537 N C 0.896 176.424 175.510 0.029 0.000 1.133 537 N CA 0.303 53.390 53.050 0.062 0.000 0.732 537 N CB -1.051 37.506 38.487 0.117 0.000 1.107 537 N HN 0.521 nan 8.380 nan 0.000 0.559 538 G N 0.185 108.987 108.800 0.003 0.000 2.272 538 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 538 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 538 G C 0.042 174.922 174.900 -0.033 0.000 1.067 538 G CA 0.509 45.599 45.100 -0.017 0.000 0.902 538 G HN 0.509 nan 8.290 nan 0.000 0.500 539 D N -1.178 119.191 120.400 -0.052 0.000 2.349 539 D HA 0.290 4.930 4.640 -0.000 0.000 0.214 539 D C 0.236 176.226 176.300 -0.516 0.000 1.063 539 D CA 0.554 54.409 54.000 -0.243 0.000 0.847 539 D CB 0.207 40.862 40.800 -0.243 0.000 0.933 539 D HN 0.586 nan 8.370 nan 0.000 0.513 540 Y N 0.545 120.830 120.300 -0.024 0.000 2.421 540 Y HA 0.313 4.863 4.550 -0.000 0.000 0.339 540 Y C 0.062 175.946 175.900 -0.027 0.000 0.996 540 Y CA -1.103 56.984 58.100 -0.022 0.000 1.046 540 Y CB 1.465 39.905 38.460 -0.033 0.000 1.226 540 Y HN -0.299 nan 8.280 nan 0.000 0.445 541 E N 3.278 123.558 120.200 0.133 0.000 2.180 541 E HA 0.396 4.746 4.350 -0.000 0.000 0.283 541 E C -0.395 176.264 176.600 0.098 0.000 1.061 541 E CA -0.498 55.950 56.400 0.080 0.000 0.861 541 E CB 1.036 30.772 29.700 0.059 0.000 1.056 541 E HN 0.480 nan 8.360 nan 0.000 0.407 542 V N 0.553 120.513 119.914 0.076 0.000 3.284 542 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 542 V C -0.440 175.736 176.094 0.135 0.000 1.190 542 V CA -0.813 61.551 62.300 0.107 0.000 1.038 542 V CB 1.811 33.690 31.823 0.092 0.000 1.198 542 V HN 0.758 nan 8.190 nan 0.000 0.465 543 E N -0.648 119.670 120.200 0.197 0.000 2.413 543 E HA 0.603 4.953 4.350 -0.000 0.000 0.277 543 E C -3.256 173.486 176.600 0.236 0.000 0.958 543 E CA -2.407 54.104 56.400 0.186 0.000 0.779 543 E CB 1.605 31.373 29.700 0.113 0.000 1.278 543 E HN 0.439 nan 8.360 nan 0.000 0.456 544 P HA -0.049 nan 4.420 nan 0.000 0.259 544 P C 0.497 177.807 177.300 0.018 0.000 1.163 544 P CA 0.822 63.954 63.100 0.052 0.000 0.760 544 P CB 0.635 32.350 31.700 0.025 0.000 0.762 545 G N 1.916 110.687 108.800 -0.049 0.000 2.453 545 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 545 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 545 G C 0.286 175.175 174.900 -0.019 0.000 1.147 545 G CA 0.344 45.466 45.100 0.036 0.000 0.802 545 G HN 0.612 nan 8.290 nan 0.000 0.535 546 C N 0.256 119.531 119.300 -0.042 0.000 4.350 546 C HA -0.162 4.298 4.460 -0.000 0.000 0.302 546 C C 2.326 177.310 174.990 -0.010 0.000 1.390 546 C CA -0.206 58.791 59.018 -0.036 0.000 2.016 546 C CB -2.056 25.661 27.740 -0.038 0.000 1.271 546 C HN 0.619 nan 8.230 nan 0.000 0.760 547 G N 0.559 109.398 108.800 0.066 0.000 2.443 547 G HA2 0.163 4.123 3.960 -0.000 0.000 0.219 547 G HA3 0.163 4.123 3.960 -0.000 0.000 0.219 547 G C 1.468 176.410 174.900 0.070 0.000 1.131 547 G CA 1.044 46.228 45.100 0.139 0.000 0.775 547 G HN 0.964 nan 8.290 nan 0.000 0.547 548 G N 0.300 109.115 108.800 0.025 0.000 2.559 548 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 548 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 548 G C 1.501 176.401 174.900 0.001 0.000 1.126 548 G CA 0.814 45.917 45.100 0.006 0.000 0.778 548 G HN 0.547 nan 8.290 nan 0.000 0.543 549 E N -0.608 119.591 120.200 -0.000 0.000 2.166 549 E HA 0.111 4.461 4.350 -0.000 0.000 0.192 549 E C 2.458 179.059 176.600 0.002 0.000 0.967 549 E CA -0.101 56.296 56.400 -0.005 0.000 0.840 549 E CB 0.152 29.845 29.700 -0.013 0.000 0.795 549 E HN 0.236 nan 8.360 nan 0.000 0.470 550 R N 0.435 120.938 120.500 0.005 0.000 2.200 550 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 550 R C 0.384 176.707 176.300 0.037 0.000 1.033 550 R CA 0.390 56.496 56.100 0.010 0.000 1.000 550 R CB 0.430 30.721 30.300 -0.014 0.000 0.906 550 R HN -0.032 nan 8.270 nan 0.000 0.462 551 N N -0.893 117.840 118.700 0.056 0.000 2.454 551 N HA 0.111 4.851 4.740 -0.000 0.000 0.291 551 N C -0.281 175.267 175.510 0.063 0.000 1.079 551 N CA 0.063 53.162 53.050 0.082 0.000 0.893 551 N CB 2.014 40.578 38.487 0.130 0.000 1.512 551 N HN 0.026 nan 8.380 nan 0.000 0.497 552 A N 3.399 126.251 122.820 0.053 0.000 2.024 552 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 552 A C 1.574 179.158 177.584 -0.000 0.000 1.164 552 A CA 1.134 53.181 52.037 0.018 0.000 0.643 552 A CB -0.592 18.418 19.000 0.018 0.000 0.806 552 A HN 0.811 nan 8.150 nan 0.000 0.451 553 Y N 0.419 120.632 120.300 -0.144 0.000 2.163 553 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 553 Y C 1.973 177.839 175.900 -0.056 0.000 1.136 553 Y CA 1.796 59.768 58.100 -0.214 0.000 1.147 553 Y CB -0.198 37.765 38.460 -0.829 0.000 0.987 553 Y HN 0.226 nan 8.280 nan 0.000 0.509 554 L N 0.306 121.602 121.223 0.122 0.000 2.083 554 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 554 L C 2.651 179.524 176.870 0.005 0.000 1.083 554 L CA 1.661 56.550 54.840 0.081 0.000 0.752 554 L CB -0.666 41.447 42.059 0.091 0.000 0.899 554 L HN 0.154 nan 8.230 nan 0.000 0.433 555 K N 1.059 121.447 120.400 -0.020 0.000 1.984 555 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 555 K C 1.879 178.417 176.600 -0.104 0.000 1.046 555 K CA 1.699 57.955 56.287 -0.051 0.000 0.934 555 K CB -0.102 32.372 32.500 -0.043 0.000 0.717 555 K HN 0.309 nan 8.250 nan 0.000 0.438 556 E N -0.571 119.528 120.200 -0.169 0.000 2.219 556 E HA -0.196 4.153 4.350 -0.000 0.000 0.198 556 E C 1.477 177.828 176.600 -0.415 0.000 0.998 556 E CA 1.394 57.619 56.400 -0.293 0.000 0.818 556 E CB -0.144 29.333 29.700 -0.371 0.000 0.741 556 E HN 0.494 nan 8.360 nan 0.000 0.477 557 H N -0.978 117.930 119.070 -0.270 0.000 2.551 557 H HA 0.196 4.752 4.556 -0.000 0.000 0.271 557 H C 0.073 175.316 175.328 -0.141 0.000 0.984 557 H CA 0.402 56.300 56.048 -0.249 0.000 1.164 557 H CB 0.613 30.147 29.762 -0.379 0.000 1.437 557 H HN -0.052 nan 8.280 nan 0.000 0.550 558 S N 0.335 116.011 115.700 -0.040 0.000 3.635 558 S HA -0.145 4.325 4.470 -0.000 0.000 0.328 558 S C 0.062 174.656 174.600 -0.009 0.000 1.135 558 S CA 0.122 58.305 58.200 -0.028 0.000 0.942 558 S CB -1.810 61.374 63.200 -0.026 0.000 0.930 558 S HN 0.288 nan 8.310 nan 0.000 0.512 559 I N 1.846 122.414 120.570 -0.004 0.000 2.471 559 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 559 I C 0.928 177.022 176.117 -0.039 0.000 1.079 559 I CA 0.201 61.497 61.300 -0.007 0.000 1.398 559 I CB 0.288 38.283 38.000 -0.009 0.000 1.403 559 I HN 0.346 nan 8.210 nan 0.000 0.530 560 E N 5.287 125.460 120.200 -0.044 0.000 2.130 560 E HA 0.258 4.607 4.350 -0.000 0.000 0.284 560 E C -0.283 176.130 176.600 -0.311 0.000 1.018 560 E CA -0.382 55.925 56.400 -0.154 0.000 0.817 560 E CB 0.801 30.465 29.700 -0.058 0.000 1.078 560 E HN 0.742 nan 8.360 nan 0.000 0.396 561 T N 0.706 114.994 114.554 -0.444 0.000 2.936 561 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 561 T C -0.397 173.787 174.700 -0.859 0.000 1.003 561 T CA -0.654 61.195 62.100 -0.418 0.000 1.005 561 T CB 0.768 69.643 68.868 0.012 0.000 1.097 561 T HN 0.259 nan 8.240 nan 0.000 0.532 562 F N -0.740 119.288 119.950 0.130 0.000 2.628 562 F HA 0.550 5.077 4.527 -0.000 0.000 0.309 562 F C -0.904 175.006 175.800 0.183 0.000 1.108 562 F CA -1.218 56.858 58.000 0.127 0.000 0.971 562 F CB 1.852 40.894 39.000 0.070 0.000 1.279 562 F HN 0.465 nan 8.300 nan 0.000 0.441 563 L N 4.205 125.616 121.223 0.314 0.000 2.296 563 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 563 L C -0.411 176.553 176.870 0.156 0.000 1.023 563 L CA -0.766 54.199 54.840 0.208 0.000 0.812 563 L CB 1.170 43.302 42.059 0.121 0.000 1.223 563 L HN 0.420 nan 8.230 nan 0.000 0.421 564 I N 3.663 124.296 120.570 0.105 0.000 2.720 564 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 564 I C 0.395 176.553 176.117 0.069 0.000 1.090 564 I CA -0.038 61.298 61.300 0.060 0.000 1.384 564 I CB 1.000 38.977 38.000 -0.038 0.000 1.420 564 I HN 0.501 nan 8.210 nan 0.000 0.575 565 L N 0.000 121.277 121.223 0.089 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.890 54.840 0.083 0.000 0.813 565 L CB 0.000 42.108 42.059 0.081 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502