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 3hch_1_B DATA FIRST_RESID 378 DATA SEQUENCE YKKPSDAELK RTLTEEQYQV TQNSATEYAF SHEYDHLFKP GIYVDVVSGE DATA SEQUENCE PLFSSADKYD SGSGWPSFTR PIDAKSVTEH DDFSXXXRRT EVRSHAADSH DATA SEQUENCE LGHVFPDGPR DKGGLRYSIN GASLKFIPLE QMDAAGYGAL KSKVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 378 Y HA 0.000 nan 4.550 nan 0.000 0.201 378 Y C 0.000 175.886 175.900 -0.023 0.000 1.272 378 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 378 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 379 K N 5.463 125.844 120.400 -0.031 0.000 2.376 379 K HA 0.429 4.749 4.320 0.000 0.000 0.257 379 K C -0.972 175.628 176.600 -0.000 0.000 0.939 379 K CA -1.150 55.175 56.287 0.063 0.000 0.809 379 K CB 1.509 34.007 32.500 -0.005 0.000 1.121 379 K HN 0.663 nan 8.250 nan 0.000 0.425 380 K N 2.411 122.965 120.400 0.256 0.000 2.344 380 K HA 0.162 4.482 4.320 0.000 0.000 0.260 380 K C -2.349 174.304 176.600 0.087 0.000 0.988 380 K CA -0.951 55.526 56.287 0.316 0.000 0.909 380 K CB -0.293 32.349 32.500 0.237 0.000 0.968 380 K HN 0.126 nan 8.250 nan 0.000 0.505 381 P HA -0.015 nan 4.420 nan 0.000 0.272 381 P C -0.688 176.644 177.300 0.053 0.000 1.223 381 P CA -0.503 62.621 63.100 0.041 0.000 0.784 381 P CB 0.804 32.540 31.700 0.060 0.000 0.923 382 S N 0.017 115.739 115.700 0.036 0.000 2.569 382 S HA -0.067 4.403 4.470 0.000 0.000 0.274 382 S C 1.085 175.729 174.600 0.074 0.000 1.353 382 S CA 0.172 58.398 58.200 0.044 0.000 1.023 382 S CB 0.110 63.327 63.200 0.029 0.000 0.876 382 S HN 0.534 nan 8.310 nan 0.000 0.540 383 D N 1.973 122.427 120.400 0.089 0.000 2.149 383 D HA -0.125 4.515 4.640 0.000 0.000 0.198 383 D C 2.059 178.454 176.300 0.157 0.000 0.990 383 D CA 1.773 55.867 54.000 0.157 0.000 0.839 383 D CB -0.457 40.441 40.800 0.163 0.000 0.948 383 D HN 0.737 nan 8.370 nan 0.000 0.460 384 A N 0.482 123.352 122.820 0.083 0.000 1.902 384 A HA -0.209 4.111 4.320 0.000 0.000 0.217 384 A C 2.064 179.664 177.584 0.027 0.000 1.181 384 A CA 1.468 53.527 52.037 0.037 0.000 0.623 384 A CB -0.566 18.446 19.000 0.020 0.000 0.818 384 A HN 0.280 nan 8.150 nan 0.000 0.443 385 E N 0.045 120.271 120.200 0.043 0.000 2.058 385 E HA -0.210 4.140 4.350 0.000 0.000 0.194 385 E C 2.032 178.668 176.600 0.061 0.000 0.997 385 E CA 1.453 57.879 56.400 0.042 0.000 0.801 385 E CB -0.438 29.289 29.700 0.045 0.000 0.746 385 E HN 0.678 nan 8.360 nan 0.000 0.450 386 L N 0.718 122.007 121.223 0.109 0.000 2.083 386 L HA -0.182 4.158 4.340 0.000 0.000 0.209 386 L C 2.606 179.562 176.870 0.143 0.000 1.083 386 L CA 1.077 56.019 54.840 0.169 0.000 0.752 386 L CB -0.440 41.769 42.059 0.250 0.000 0.899 386 L HN 0.038 nan 8.230 nan 0.000 0.433 387 K N 0.636 121.045 120.400 0.016 0.000 2.147 387 K HA -0.198 4.122 4.320 0.000 0.000 0.205 387 K C 2.196 178.696 176.600 -0.167 0.000 1.049 387 K CA 1.394 57.484 56.287 -0.328 0.000 0.936 387 K CB -0.087 32.166 32.500 -0.412 0.000 0.722 387 K HN 0.020 nan 8.250 nan 0.000 0.446 388 R N -0.865 119.597 120.500 -0.064 0.000 2.093 388 R HA -0.023 4.317 4.340 0.000 0.000 0.224 388 R C 1.829 178.127 176.300 -0.004 0.000 1.101 388 R CA 1.870 57.950 56.100 -0.034 0.000 0.979 388 R CB -0.083 30.209 30.300 -0.013 0.000 0.877 388 R HN 0.484 nan 8.270 nan 0.000 0.441 389 T N -2.362 112.207 114.554 0.025 0.000 3.037 389 T HA 0.249 4.599 4.350 0.000 0.000 0.252 389 T C 0.771 175.509 174.700 0.063 0.000 1.073 389 T CA -0.046 62.081 62.100 0.045 0.000 1.091 389 T CB 0.174 69.077 68.868 0.057 0.000 0.935 389 T HN -0.050 nan 8.240 nan 0.000 0.488 390 L N 2.694 123.966 121.223 0.081 0.000 2.375 390 L HA 0.495 4.835 4.340 0.000 0.000 0.268 390 L C 1.016 177.939 176.870 0.089 0.000 1.058 390 L CA -1.164 53.742 54.840 0.110 0.000 0.803 390 L CB 1.406 43.573 42.059 0.181 0.000 1.212 390 L HN 0.224 nan 8.230 nan 0.000 0.451 391 T N -2.768 111.844 114.554 0.096 0.000 2.766 391 T HA 0.017 4.367 4.350 0.000 0.000 0.295 391 T C 0.901 175.668 174.700 0.112 0.000 1.024 391 T CA -0.382 61.767 62.100 0.082 0.000 1.018 391 T CB 1.213 70.129 68.868 0.079 0.000 1.002 391 T HN 0.663 nan 8.240 nan 0.000 0.532 392 E N 0.366 120.619 120.200 0.088 0.000 2.058 392 E HA -0.180 4.170 4.350 0.000 0.000 0.194 392 E C 2.094 178.792 176.600 0.163 0.000 0.997 392 E CA 1.623 58.093 56.400 0.117 0.000 0.801 392 E CB -0.330 29.416 29.700 0.077 0.000 0.746 392 E HN 0.702 nan 8.360 nan 0.000 0.450 393 E N 0.300 120.576 120.200 0.126 0.000 2.038 393 E HA -0.218 4.132 4.350 0.000 0.000 0.195 393 E C 2.206 178.881 176.600 0.125 0.000 1.000 393 E CA 1.369 57.842 56.400 0.122 0.000 0.803 393 E CB -0.282 29.491 29.700 0.121 0.000 0.750 393 E HN 0.496 nan 8.360 nan 0.000 0.448 394 Q N -0.535 119.345 119.800 0.133 0.000 2.096 394 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 394 Q C 2.113 178.193 176.000 0.133 0.000 0.982 394 Q CA 1.751 57.627 55.803 0.123 0.000 0.850 394 Q CB -0.367 28.448 28.738 0.128 0.000 0.901 394 Q HN 0.340 nan 8.270 nan 0.000 0.422 395 Y N 1.287 121.615 120.300 0.047 0.000 2.163 395 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 395 Y C 2.299 178.220 175.900 0.035 0.000 1.136 395 Y CA 1.496 59.620 58.100 0.040 0.000 1.147 395 Y CB 0.053 38.533 38.460 0.035 0.000 0.987 395 Y HN 0.031 nan 8.280 nan 0.000 0.509 396 Q N -0.312 119.540 119.800 0.087 0.000 2.119 396 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 396 Q C 2.513 178.467 176.000 -0.077 0.000 0.972 396 Q CA 1.594 57.382 55.803 -0.025 0.000 0.847 396 Q CB -0.728 28.057 28.738 0.079 0.000 0.903 396 Q HN 0.473 nan 8.270 nan 0.000 0.433 397 V N 1.248 121.157 119.914 -0.008 0.000 2.244 397 V HA -0.240 3.880 4.120 0.000 0.000 0.244 397 V C 2.636 178.744 176.094 0.024 0.000 1.042 397 V CA 2.364 64.677 62.300 0.022 0.000 1.006 397 V CB -1.204 30.654 31.823 0.058 0.000 0.641 397 V HN 0.546 nan 8.190 nan 0.000 0.446 398 T N -2.555 111.994 114.554 -0.009 0.000 2.857 398 T HA -0.163 4.187 4.350 0.000 0.000 0.266 398 T C 1.746 176.406 174.700 -0.066 0.000 1.048 398 T CA 1.045 63.144 62.100 -0.003 0.000 1.139 398 T CB -0.141 68.726 68.868 -0.001 0.000 0.874 398 T HN 0.373 nan 8.240 nan 0.000 0.455 399 Q N 0.853 120.522 119.800 -0.220 0.000 2.349 399 Q HA 0.259 4.600 4.340 0.000 0.000 0.209 399 Q C 1.196 177.029 176.000 -0.278 0.000 0.920 399 Q CA 0.673 56.294 55.803 -0.303 0.000 0.901 399 Q CB -0.063 28.313 28.738 -0.604 0.000 1.021 399 Q HN 0.497 nan 8.270 nan 0.000 0.519 400 N N 0.160 118.682 118.700 -0.297 0.000 2.203 400 N HA 0.072 4.812 4.740 0.000 0.000 0.207 400 N C -0.464 174.929 175.510 -0.195 0.000 1.130 400 N CA 0.046 52.975 53.050 -0.202 0.000 0.861 400 N CB 0.812 39.199 38.487 -0.166 0.000 1.005 400 N HN -0.085 nan 8.380 nan 0.000 0.507 401 S N -0.561 114.995 115.700 -0.240 0.000 3.587 401 S HA -0.225 4.245 4.470 0.000 0.000 0.337 401 S C 0.544 174.940 174.600 -0.340 0.000 1.119 401 S CA 0.549 58.441 58.200 -0.513 0.000 0.976 401 S CB -1.793 60.984 63.200 -0.704 0.000 0.922 401 S HN 0.629 nan 8.310 nan 0.000 0.503 402 A N 0.705 123.431 122.820 -0.156 0.000 2.425 402 A HA 0.552 4.872 4.320 0.000 0.000 0.242 402 A C 0.649 178.209 177.584 -0.039 0.000 1.077 402 A CA 0.311 52.294 52.037 -0.089 0.000 0.781 402 A CB 0.355 19.323 19.000 -0.052 0.000 1.020 402 A HN 0.363 nan 8.150 nan 0.000 0.494 403 T N 2.036 116.571 114.554 -0.033 0.000 2.792 403 T HA 0.415 4.765 4.350 0.000 0.000 0.280 403 T C 0.098 174.830 174.700 0.054 0.000 0.990 403 T CA -0.451 61.655 62.100 0.009 0.000 0.960 403 T CB 0.917 69.764 68.868 -0.035 0.000 0.939 403 T HN 0.790 nan 8.240 nan 0.000 0.439 404 E N 2.529 122.828 120.200 0.166 0.000 2.409 404 E HA 0.110 4.460 4.350 0.000 0.000 0.257 404 E C -0.851 175.934 176.600 0.308 0.000 1.150 404 E CA -0.542 55.970 56.400 0.188 0.000 0.942 404 E CB 0.399 30.247 29.700 0.248 0.000 0.979 404 E HN 0.468 nan 8.360 nan 0.000 0.447 405 Y N 0.464 120.900 120.300 0.226 0.000 2.511 405 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 405 Y C 0.941 176.796 175.900 -0.075 0.000 1.177 405 Y CA 0.326 58.510 58.100 0.140 0.000 1.422 405 Y CB 0.498 39.007 38.460 0.082 0.000 1.271 405 Y HN 0.627 nan 8.280 nan 0.000 0.550 406 A N 3.430 126.119 122.820 -0.218 0.000 2.561 406 A HA 0.208 4.528 4.320 0.000 0.000 0.234 406 A C 0.245 177.597 177.584 -0.386 0.000 1.055 406 A CA 0.020 51.426 52.037 -1.053 0.000 0.756 406 A CB -0.831 17.497 19.000 -1.119 0.000 0.986 406 A HN 0.912 nan 8.150 nan 0.000 0.505 407 F N 0.273 119.972 119.950 -0.419 0.000 2.871 407 F HA -0.319 4.208 4.527 0.000 0.000 0.326 407 F C 1.932 177.703 175.800 -0.049 0.000 0.675 407 F CA 1.241 59.140 58.000 -0.169 0.000 1.188 407 F CB -2.254 36.666 39.000 -0.134 0.000 1.567 407 F HN 0.680 nan 8.300 nan 0.000 0.325 408 S N -2.129 113.612 115.700 0.068 0.000 2.470 408 S HA -0.002 4.468 4.470 0.000 0.000 0.225 408 S C 0.671 175.326 174.600 0.092 0.000 1.006 408 S CA 0.616 58.887 58.200 0.119 0.000 0.934 408 S CB -0.065 63.247 63.200 0.186 0.000 0.778 408 S HN 0.556 nan 8.310 nan 0.000 0.517 409 H N 1.602 120.654 119.070 -0.031 0.000 2.458 409 H HA 0.343 4.900 4.556 0.000 0.000 0.330 409 H C 0.770 175.956 175.328 -0.237 0.000 1.111 409 H CA -0.148 55.834 56.048 -0.110 0.000 1.245 409 H CB 1.220 30.916 29.762 -0.111 0.000 1.456 409 H HN 0.254 nan 8.280 nan 0.000 0.488 410 E N 2.960 122.826 120.200 -0.557 0.000 2.136 410 E HA -0.284 4.066 4.350 0.000 0.000 0.208 410 E C 1.067 177.385 176.600 -0.470 0.000 1.035 410 E CA 1.787 57.866 56.400 -0.534 0.000 0.838 410 E CB -0.006 29.449 29.700 -0.409 0.000 0.748 410 E HN 0.619 nan 8.360 nan 0.000 0.459 411 Y N 0.555 120.834 120.300 -0.035 0.000 2.421 411 Y HA -0.131 4.420 4.550 0.000 0.000 0.292 411 Y C 1.978 177.676 175.900 -0.336 0.000 1.136 411 Y CA 0.918 58.948 58.100 -0.116 0.000 1.255 411 Y CB -0.795 37.710 38.460 0.075 0.000 0.991 411 Y HN 0.118 nan 8.280 nan 0.000 0.552 412 D N -0.296 120.011 120.400 -0.155 0.000 2.190 412 D HA -0.187 4.453 4.640 0.000 0.000 0.200 412 D C 1.469 177.693 176.300 -0.127 0.000 0.992 412 D CA 1.591 55.482 54.000 -0.181 0.000 0.854 412 D CB -0.129 40.607 40.800 -0.106 0.000 0.936 412 D HN 0.568 nan 8.370 nan 0.000 0.462 413 H N -1.632 117.427 119.070 -0.019 0.000 2.581 413 H HA 0.224 4.780 4.556 0.000 0.000 0.275 413 H C 0.015 175.339 175.328 -0.008 0.000 1.126 413 H CA -0.690 55.407 56.048 0.082 0.000 1.097 413 H CB -0.362 29.477 29.762 0.129 0.000 1.626 413 H HN 0.096 nan 8.280 nan 0.000 0.565 414 L N 0.906 121.926 121.223 -0.338 0.000 2.276 414 L HA 0.320 4.660 4.340 0.000 0.000 0.286 414 L C -1.281 175.151 176.870 -0.730 0.000 1.061 414 L CA -0.358 54.269 54.840 -0.354 0.000 0.807 414 L CB 0.189 42.032 42.059 -0.360 0.000 1.177 414 L HN 0.068 nan 8.230 nan 0.000 0.429 415 F N 4.795 124.711 119.950 -0.057 0.000 2.566 415 F HA 0.422 4.949 4.527 0.000 0.000 0.347 415 F C -0.006 175.800 175.800 0.010 0.000 1.515 415 F CA -0.656 57.334 58.000 -0.017 0.000 1.103 415 F CB 0.240 39.242 39.000 0.004 0.000 1.385 415 F HN 0.290 nan 8.300 nan 0.000 0.560 416 K N 1.059 121.485 120.400 0.043 0.000 2.156 416 K HA 0.541 4.861 4.320 0.000 0.000 0.250 416 K C -2.735 174.029 176.600 0.273 0.000 0.955 416 K CA -2.120 54.250 56.287 0.137 0.000 0.855 416 K CB 1.642 34.211 32.500 0.114 0.000 1.101 416 K HN -0.077 nan 8.250 nan 0.000 0.434 417 P HA 0.193 nan 4.420 nan 0.000 0.267 417 P C -0.186 177.227 177.300 0.189 0.000 1.209 417 P CA 0.190 63.414 63.100 0.207 0.000 0.763 417 P CB 0.634 32.408 31.700 0.122 0.000 0.816 418 G N 2.051 110.913 108.800 0.103 0.000 2.333 418 G HA2 0.445 4.405 3.960 0.000 0.000 0.288 418 G HA3 0.445 4.405 3.960 0.000 0.000 0.288 418 G C -1.625 173.151 174.900 -0.208 0.000 1.286 418 G CA -0.597 44.344 45.100 -0.266 0.000 0.865 418 G HN 0.598 nan 8.290 nan 0.000 0.506 419 I N -2.911 117.361 120.570 -0.496 0.000 2.892 419 I HA 0.851 5.021 4.170 0.000 0.000 0.306 419 I C -1.582 174.268 176.117 -0.446 0.000 1.078 419 I CA -1.508 59.620 61.300 -0.286 0.000 1.032 419 I CB 2.416 40.256 38.000 -0.268 0.000 1.229 419 I HN 0.445 nan 8.210 nan 0.000 0.435 420 Y N 3.446 123.685 120.300 -0.102 0.000 2.341 420 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 420 Y C 0.145 175.956 175.900 -0.148 0.000 0.965 420 Y CA -0.792 57.266 58.100 -0.070 0.000 1.108 420 Y CB 2.012 40.484 38.460 0.020 0.000 1.180 420 Y HN 0.549 nan 8.280 nan 0.000 0.458 421 V N -0.737 119.160 119.914 -0.028 0.000 3.046 421 V HA 0.516 4.636 4.120 0.000 0.000 0.316 421 V C -0.413 175.680 176.094 -0.001 0.000 1.104 421 V CA -1.093 61.150 62.300 -0.096 0.000 1.006 421 V CB 2.139 33.834 31.823 -0.214 0.000 1.058 421 V HN 0.757 nan 8.190 nan 0.000 0.440 422 D N 1.173 121.558 120.400 -0.024 0.000 2.390 422 D HA 0.085 4.725 4.640 0.000 0.000 0.249 422 D C 1.306 177.627 176.300 0.036 0.000 1.144 422 D CA 0.419 54.415 54.000 -0.007 0.000 0.880 422 D CB 2.093 42.856 40.800 -0.061 0.000 1.182 422 D HN 0.842 nan 8.370 nan 0.000 0.451 423 V N 2.344 122.295 119.914 0.062 0.000 2.867 423 V HA -0.144 3.976 4.120 0.000 0.000 0.260 423 V C 1.696 177.839 176.094 0.081 0.000 1.099 423 V CA 0.856 63.207 62.300 0.086 0.000 1.122 423 V CB -0.406 31.479 31.823 0.103 0.000 0.708 423 V HN 0.455 nan 8.190 nan 0.000 0.490 424 V N 1.414 121.366 119.914 0.063 0.000 2.403 424 V HA -0.026 4.094 4.120 0.000 0.000 0.239 424 V C 2.725 178.875 176.094 0.093 0.000 1.041 424 V CA 1.857 64.206 62.300 0.082 0.000 1.051 424 V CB 0.090 31.957 31.823 0.073 0.000 0.704 424 V HN 0.721 nan 8.190 nan 0.000 0.472 425 S N -0.209 115.502 115.700 0.018 0.000 2.524 425 S HA 0.243 4.713 4.470 0.000 0.000 0.216 425 S C 1.726 176.348 174.600 0.036 0.000 0.987 425 S CA 0.797 58.988 58.200 -0.015 0.000 0.909 425 S CB 0.646 63.602 63.200 -0.407 0.000 0.781 425 S HN 1.187 nan 8.310 nan 0.000 0.521 426 G N 2.340 111.174 108.800 0.056 0.000 2.168 426 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 426 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 426 G C -0.121 174.866 174.900 0.145 0.000 0.977 426 G CA 0.426 45.607 45.100 0.134 0.000 0.659 426 G HN 0.963 nan 8.290 nan 0.000 0.533 427 E N 0.743 120.950 120.200 0.012 0.000 2.384 427 E HA 0.391 4.741 4.350 0.000 0.000 0.266 427 E C -2.611 173.967 176.600 -0.037 0.000 1.012 427 E CA -1.840 54.555 56.400 -0.009 0.000 0.901 427 E CB 0.682 30.314 29.700 -0.112 0.000 0.967 427 E HN 0.196 nan 8.360 nan 0.000 0.435 428 P HA 0.002 nan 4.420 nan 0.000 0.271 428 P C -0.321 176.836 177.300 -0.239 0.000 1.220 428 P CA 0.162 63.180 63.100 -0.137 0.000 0.768 428 P CB 0.672 32.323 31.700 -0.081 0.000 0.848 429 L N 1.616 122.642 121.223 -0.328 0.000 2.586 429 L HA 0.343 4.683 4.340 0.000 0.000 0.204 429 L C 0.090 176.312 176.870 -1.080 0.000 1.053 429 L CA 0.511 54.953 54.840 -0.664 0.000 0.856 429 L CB 0.115 41.834 42.059 -0.566 0.000 1.192 429 L HN 0.259 nan 8.230 nan 0.000 0.484 430 F N -1.044 118.710 119.950 -0.327 0.000 2.601 430 F HA 0.409 4.936 4.527 0.000 0.000 0.309 430 F C 0.095 175.832 175.800 -0.105 0.000 1.089 430 F CA -0.727 57.004 58.000 -0.448 0.000 0.940 430 F CB 1.944 40.150 39.000 -1.323 0.000 1.273 430 F HN -0.367 nan 8.300 nan 0.000 0.450 431 S N 0.185 116.001 115.700 0.194 0.000 2.541 431 S HA 0.322 4.792 4.470 0.000 0.000 0.283 431 S C 1.041 175.914 174.600 0.455 0.000 1.196 431 S CA -0.037 58.316 58.200 0.254 0.000 1.062 431 S CB 1.105 64.396 63.200 0.152 0.000 1.009 431 S HN 0.774 nan 8.310 nan 0.000 0.502 432 S N 4.087 120.066 115.700 0.466 0.000 2.419 432 S HA -0.125 4.345 4.470 0.000 0.000 0.235 432 S C 1.915 176.720 174.600 0.342 0.000 1.019 432 S CA 1.027 59.520 58.200 0.488 0.000 0.982 432 S CB -0.789 62.652 63.200 0.401 0.000 0.789 432 S HN 0.932 nan 8.310 nan 0.000 0.490 433 A N 1.854 124.832 122.820 0.264 0.000 2.070 433 A HA -0.054 4.266 4.320 0.000 0.000 0.220 433 A C 1.623 179.341 177.584 0.223 0.000 1.159 433 A CA 1.412 53.571 52.037 0.203 0.000 0.656 433 A CB -0.354 18.734 19.000 0.146 0.000 0.800 433 A HN 0.557 nan 8.150 nan 0.000 0.453 434 D N -0.979 119.601 120.400 0.299 0.000 2.363 434 D HA 0.101 4.741 4.640 0.000 0.000 0.214 434 D C 0.389 176.931 176.300 0.402 0.000 1.093 434 D CA 0.120 54.320 54.000 0.333 0.000 0.837 434 D CB 0.243 41.246 40.800 0.338 0.000 0.948 434 D HN 0.419 nan 8.370 nan 0.000 0.507 435 K N 1.032 121.616 120.400 0.306 0.000 2.174 435 K HA 0.277 4.597 4.320 0.000 0.000 0.275 435 K C -0.949 175.767 176.600 0.194 0.000 1.015 435 K CA -0.424 55.815 56.287 -0.081 0.000 0.933 435 K CB 0.733 33.076 32.500 -0.261 0.000 1.025 435 K HN -0.093 nan 8.250 nan 0.000 0.463 436 Y N -0.680 119.601 120.300 -0.033 0.000 2.638 436 Y HA 0.358 4.908 4.550 0.000 0.000 0.335 436 Y C -1.425 174.565 175.900 0.150 0.000 1.155 436 Y CA -1.628 56.538 58.100 0.109 0.000 1.046 436 Y CB 0.897 39.370 38.460 0.022 0.000 1.303 436 Y HN 0.463 nan 8.280 nan 0.000 0.460 437 D N 0.805 121.276 120.400 0.118 0.000 2.280 437 D HA 0.276 4.916 4.640 0.000 0.000 0.243 437 D C 0.477 176.802 176.300 0.041 0.000 1.129 437 D CA 0.153 54.178 54.000 0.042 0.000 0.848 437 D CB 1.540 42.352 40.800 0.020 0.000 1.107 437 D HN 0.699 nan 8.370 nan 0.000 0.471 438 S N 2.099 117.727 115.700 -0.120 0.000 2.540 438 S HA 0.276 4.746 4.470 0.000 0.000 0.218 438 S C 1.649 176.285 174.600 0.060 0.000 0.977 438 S CA 0.301 58.532 58.200 0.052 0.000 0.918 438 S CB 0.146 63.334 63.200 -0.021 0.000 0.806 438 S HN 0.822 nan 8.310 nan 0.000 0.496 439 G N 1.770 110.597 108.800 0.045 0.000 2.168 439 G HA2 -0.371 3.589 3.960 0.000 0.000 0.263 439 G HA3 -0.371 3.589 3.960 0.000 0.000 0.263 439 G C 1.052 176.004 174.900 0.086 0.000 0.977 439 G CA 0.888 46.048 45.100 0.101 0.000 0.659 439 G HN 1.262 nan 8.290 nan 0.000 0.533 440 S N -0.920 114.749 115.700 -0.052 0.000 2.436 440 S HA 0.376 4.846 4.470 0.000 0.000 0.228 440 S C 2.355 176.539 174.600 -0.693 0.000 1.014 440 S CA 1.604 59.738 58.200 -0.110 0.000 0.950 440 S CB 0.078 63.339 63.200 0.102 0.000 0.784 440 S HN 2.384 nan 8.310 nan 0.000 0.504 441 G N -0.517 107.624 108.800 -1.098 0.000 2.176 441 G HA2 -0.177 3.784 3.960 0.000 0.000 0.232 441 G HA3 -0.177 3.784 3.960 0.000 0.000 0.232 441 G C -0.218 173.915 174.900 -1.278 0.000 0.986 441 G CA -0.016 43.804 45.100 -2.134 0.000 0.643 441 G HN 0.428 nan 8.290 nan 0.000 0.522 442 W N 0.135 121.181 121.300 -0.422 0.000 2.689 442 W HA 0.513 5.173 4.660 0.000 0.000 0.340 442 W C -2.252 174.082 176.519 -0.310 0.000 1.060 442 W CA -2.625 54.554 57.345 -0.276 0.000 1.218 442 W CB 1.029 30.379 29.460 -0.184 0.000 1.410 442 W HN -0.112 nan 8.180 nan 0.000 0.528 443 P HA -0.104 nan 4.420 nan 0.000 0.261 443 P C -0.403 176.615 177.300 -0.470 0.000 1.158 443 P CA 1.224 64.097 63.100 -0.377 0.000 0.758 443 P CB 0.448 31.991 31.700 -0.263 0.000 0.763 444 S N 2.381 117.565 115.700 -0.861 0.000 2.536 444 S HA 0.750 5.220 4.470 0.000 0.000 0.287 444 S C -0.886 173.072 174.600 -1.071 0.000 1.101 444 S CA -0.318 57.413 58.200 -0.783 0.000 0.950 444 S CB 0.812 63.456 63.200 -0.927 0.000 1.056 444 S HN 0.188 nan 8.310 nan 0.000 0.481 445 F N 0.258 120.088 119.950 -0.199 0.000 2.599 445 F HA 0.383 4.910 4.527 0.000 0.000 0.311 445 F C 1.509 177.551 175.800 0.404 0.000 1.076 445 F CA -0.961 57.059 58.000 0.034 0.000 0.937 445 F CB 1.811 40.626 39.000 -0.308 0.000 1.282 445 F HN 0.625 nan 8.300 nan 0.000 0.460 446 T N -1.779 113.122 114.554 0.578 0.000 3.067 446 T HA 0.257 4.608 4.350 0.000 0.000 0.257 446 T C 0.252 175.190 174.700 0.397 0.000 1.105 446 T CA 0.211 62.573 62.100 0.437 0.000 1.104 446 T CB -0.159 68.832 68.868 0.204 0.000 0.925 446 T HN 0.697 nan 8.240 nan 0.000 0.498 447 R N -0.453 120.197 120.500 0.249 0.000 2.709 447 R HA 0.539 4.879 4.340 0.000 0.000 0.270 447 R C -3.528 172.684 176.300 -0.147 0.000 1.038 447 R CA -1.978 54.096 56.100 -0.044 0.000 0.872 447 R CB 0.125 30.456 30.300 0.050 0.000 1.259 447 R HN -0.112 nan 8.270 nan 0.000 0.473 448 P HA 0.118 nan 4.420 nan 0.000 0.274 448 P C 0.417 177.512 177.300 -0.343 0.000 1.246 448 P CA -0.530 62.209 63.100 -0.602 0.000 0.795 448 P CB 0.985 32.281 31.700 -0.674 0.000 1.006 449 I N -0.825 119.512 120.570 -0.389 0.000 2.567 449 I HA -0.085 4.085 4.170 0.000 0.000 0.257 449 I C 0.584 176.601 176.117 -0.167 0.000 1.184 449 I CA 1.492 62.670 61.300 -0.205 0.000 1.451 449 I CB 0.036 37.917 38.000 -0.198 0.000 1.089 449 I HN 0.337 nan 8.210 nan 0.000 0.441 450 D N -1.501 118.770 120.400 -0.215 0.000 2.837 450 D HA 0.212 4.852 4.640 0.000 0.000 0.220 450 D C 0.467 176.661 176.300 -0.175 0.000 1.236 450 D CA 0.170 54.074 54.000 -0.159 0.000 0.838 450 D CB 2.095 42.807 40.800 -0.145 0.000 1.647 450 D HN -0.009 nan 8.370 nan 0.000 0.486 451 A N 3.402 126.148 122.820 -0.124 0.000 2.032 451 A HA -0.192 4.128 4.320 0.000 0.000 0.221 451 A C 1.611 179.117 177.584 -0.131 0.000 1.165 451 A CA 1.506 53.481 52.037 -0.103 0.000 0.645 451 A CB -0.327 18.638 19.000 -0.058 0.000 0.807 451 A HN 0.577 nan 8.150 nan 0.000 0.453 452 K N -0.759 119.539 120.400 -0.170 0.000 2.437 452 K HA 0.264 4.584 4.320 0.000 0.000 0.198 452 K C 0.941 177.372 176.600 -0.282 0.000 1.024 452 K CA 0.755 56.895 56.287 -0.245 0.000 1.148 452 K CB 0.152 32.473 32.500 -0.299 0.000 0.860 452 K HN 0.190 nan 8.250 nan 0.000 0.515 453 S N 0.957 116.521 115.700 -0.227 0.000 2.436 453 S HA -0.008 4.463 4.470 0.000 0.000 0.228 453 S C 0.940 175.438 174.600 -0.171 0.000 1.014 453 S CA 0.493 58.559 58.200 -0.224 0.000 0.950 453 S CB -0.010 62.991 63.200 -0.331 0.000 0.784 453 S HN 0.425 nan 8.310 nan 0.000 0.504 454 V N -0.403 119.419 119.914 -0.153 0.000 3.040 454 V HA 0.875 4.995 4.120 0.000 0.000 0.312 454 V C -0.527 175.570 176.094 0.005 0.000 1.115 454 V CA -0.895 61.347 62.300 -0.097 0.000 0.998 454 V CB 1.711 33.444 31.823 -0.150 0.000 1.042 454 V HN 0.171 nan 8.190 nan 0.000 0.433 455 T N -0.350 114.222 114.554 0.030 0.000 2.887 455 T HA 0.787 5.137 4.350 0.000 0.000 0.288 455 T C -0.780 173.943 174.700 0.039 0.000 1.021 455 T CA -0.578 61.559 62.100 0.060 0.000 1.000 455 T CB 1.948 70.865 68.868 0.082 0.000 1.034 455 T HN 0.907 nan 8.240 nan 0.000 0.467 456 E N 2.015 122.241 120.200 0.043 0.000 2.199 456 E HA 0.393 4.743 4.350 0.000 0.000 0.265 456 E C -0.718 175.903 176.600 0.034 0.000 0.882 456 E CA -0.990 55.403 56.400 -0.012 0.000 0.759 456 E CB 1.443 31.138 29.700 -0.007 0.000 1.148 456 E HN 0.859 nan 8.360 nan 0.000 0.412 457 H N 0.944 119.975 119.070 -0.064 0.000 2.771 457 H HA 0.358 4.914 4.556 0.000 0.000 0.361 457 H C -1.214 174.053 175.328 -0.102 0.000 1.108 457 H CA -1.027 54.985 56.048 -0.060 0.000 1.201 457 H CB 1.427 31.167 29.762 -0.036 0.000 1.681 457 H HN 0.292 nan 8.280 nan 0.000 0.534 458 D N 1.749 122.176 120.400 0.045 0.000 2.423 458 D HA 0.138 4.778 4.640 0.000 0.000 0.238 458 D C -0.394 175.848 176.300 -0.096 0.000 1.142 458 D CA 1.115 55.027 54.000 -0.147 0.000 0.884 458 D CB 0.757 41.428 40.800 -0.215 0.000 1.199 458 D HN 0.590 nan 8.370 nan 0.000 0.438 459 D N 0.977 121.140 120.400 -0.396 0.000 2.478 459 D HA 0.180 4.820 4.640 0.000 0.000 0.240 459 D C -1.591 174.490 176.300 -0.366 0.000 1.364 459 D CA -0.599 53.285 54.000 -0.194 0.000 0.987 459 D CB 0.120 40.879 40.800 -0.068 0.000 1.328 459 D HN 0.156 nan 8.370 nan 0.000 0.584 460 F N 2.745 122.721 119.950 0.043 0.000 2.344 460 F HA 0.335 4.862 4.527 0.000 0.000 0.344 460 F C 0.966 176.776 175.800 0.017 0.000 1.140 460 F CA -0.695 57.318 58.000 0.022 0.000 1.256 460 F CB 0.535 39.546 39.000 0.019 0.000 1.573 460 F HN 0.182 nan 8.300 nan 0.000 0.547 466 R N 0.202 120.535 120.500 -0.278 0.000 2.888 466 R HA 0.627 4.967 4.340 0.000 0.000 0.266 466 R C -0.609 175.517 176.300 -0.290 0.000 1.020 466 R CA -0.930 55.017 56.100 -0.255 0.000 0.963 466 R CB 2.175 32.308 30.300 -0.279 0.000 1.197 466 R HN 0.167 nan 8.270 nan 0.000 0.481 467 T N 1.264 115.631 114.554 -0.311 0.000 2.788 467 T HA 0.156 4.506 4.350 0.000 0.000 0.296 467 T C -0.562 173.959 174.700 -0.299 0.000 1.009 467 T CA -0.533 61.388 62.100 -0.298 0.000 0.949 467 T CB 1.066 69.755 68.868 -0.298 0.000 0.946 467 T HN 0.449 nan 8.240 nan 0.000 0.453 468 E N 2.964 122.930 120.200 -0.390 0.000 2.301 468 E HA 0.435 4.786 4.350 0.000 0.000 0.275 468 E C -0.941 175.367 176.600 -0.486 0.000 1.030 468 E CA -0.621 55.442 56.400 -0.561 0.000 0.852 468 E CB 0.749 30.036 29.700 -0.688 0.000 1.060 468 E HN 0.298 nan 8.360 nan 0.000 0.401 469 V N 5.073 124.723 119.914 -0.441 0.000 2.459 469 V HA 0.522 4.642 4.120 0.000 0.000 0.295 469 V C -0.034 175.922 176.094 -0.230 0.000 1.029 469 V CA -0.653 61.511 62.300 -0.227 0.000 0.874 469 V CB 1.456 33.247 31.823 -0.053 0.000 0.985 469 V HN 0.716 nan 8.190 nan 0.000 0.438 470 R N 1.841 122.272 120.500 -0.116 0.000 2.837 470 R HA 0.619 4.959 4.340 0.000 0.000 0.271 470 R C -0.355 175.902 176.300 -0.072 0.000 0.993 470 R CA -0.675 55.370 56.100 -0.092 0.000 0.931 470 R CB 2.290 32.578 30.300 -0.019 0.000 1.206 470 R HN 0.818 nan 8.270 nan 0.000 0.474 471 S N -0.531 115.119 115.700 -0.084 0.000 2.585 471 S HA -0.010 4.460 4.470 0.000 0.000 0.273 471 S C 0.886 175.445 174.600 -0.068 0.000 1.339 471 S CA -0.292 57.851 58.200 -0.095 0.000 1.028 471 S CB 1.104 64.234 63.200 -0.115 0.000 0.906 471 S HN 0.854 nan 8.310 nan 0.000 0.528 472 H N 2.338 121.326 119.070 -0.136 0.000 2.276 472 H HA 0.080 4.636 4.556 0.000 0.000 0.301 472 H C 2.071 177.333 175.328 -0.109 0.000 1.073 472 H CA 2.226 58.210 56.048 -0.106 0.000 1.311 472 H CB -0.683 29.014 29.762 -0.109 0.000 1.379 472 H HN 0.764 nan 8.280 nan 0.000 0.494 473 A N 0.425 123.141 122.820 -0.174 0.000 1.874 473 A HA 0.166 4.486 4.320 0.000 0.000 0.214 473 A C 2.408 179.787 177.584 -0.341 0.000 1.189 473 A CA 1.299 53.154 52.037 -0.302 0.000 0.615 473 A CB -1.047 17.666 19.000 -0.479 0.000 0.830 473 A HN 0.581 nan 8.150 nan 0.000 0.443 474 A N -1.815 120.797 122.820 -0.347 0.000 2.132 474 A HA 0.255 4.575 4.320 0.000 0.000 0.213 474 A C 0.851 178.403 177.584 -0.054 0.000 1.154 474 A CA 1.196 53.138 52.037 -0.158 0.000 0.753 474 A CB -0.221 18.692 19.000 -0.145 0.000 0.826 474 A HN 0.493 nan 8.150 nan 0.000 0.469 475 D N -0.317 120.030 120.400 -0.088 0.000 2.772 475 D HA -0.122 4.518 4.640 0.000 0.000 0.233 475 D C -0.369 175.916 176.300 -0.025 0.000 1.143 475 D CA 0.936 54.904 54.000 -0.053 0.000 0.700 475 D CB -1.713 39.064 40.800 -0.039 0.000 1.076 475 D HN 0.324 nan 8.370 nan 0.000 0.430 476 S N -0.038 115.640 115.700 -0.036 0.000 2.564 476 S HA 0.146 4.616 4.470 0.000 0.000 0.278 476 S C 0.141 174.734 174.600 -0.011 0.000 1.333 476 S CA -0.514 57.675 58.200 -0.018 0.000 1.048 476 S CB 0.996 64.181 63.200 -0.024 0.000 0.900 476 S HN 0.451 nan 8.310 nan 0.000 0.505 477 H N 2.212 121.233 119.070 -0.083 0.000 2.803 477 H HA 0.246 4.802 4.556 0.000 0.000 0.330 477 H C 0.454 175.718 175.328 -0.106 0.000 1.057 477 H CA 0.175 56.154 56.048 -0.115 0.000 1.458 477 H CB 0.182 29.866 29.762 -0.131 0.000 1.470 477 H HN 0.540 nan 8.280 nan 0.000 0.560 478 L N 3.549 124.368 121.223 -0.673 0.000 2.519 478 L HA 0.436 4.776 4.340 0.000 0.000 0.194 478 L C 1.383 177.853 176.870 -0.666 0.000 1.072 478 L CA 0.564 55.133 54.840 -0.452 0.000 0.845 478 L CB 0.065 42.023 42.059 -0.168 0.000 1.138 478 L HN 0.844 nan 8.230 nan 0.000 0.487 479 G N -1.953 106.304 108.800 -0.905 0.000 2.593 479 G HA2 0.231 4.191 3.960 0.000 0.000 0.103 479 G HA3 0.231 4.191 3.960 0.000 0.000 0.103 479 G C -1.681 172.748 174.900 -0.784 0.000 1.103 479 G CA -0.596 44.083 45.100 -0.701 0.000 1.109 479 G HN 0.164 nan 8.290 nan 0.000 0.516 480 H N -2.010 116.883 119.070 -0.296 0.000 2.980 480 H HA 0.701 5.257 4.556 0.000 0.000 0.367 480 H C -1.079 173.890 175.328 -0.599 0.000 1.206 480 H CA -0.459 55.308 56.048 -0.468 0.000 1.126 480 H CB 2.561 31.982 29.762 -0.568 0.000 1.838 480 H HN 0.511 nan 8.280 nan 0.000 0.552 481 V N 3.307 122.808 119.914 -0.688 0.000 2.495 481 V HA 0.555 4.675 4.120 0.000 0.000 0.298 481 V C -1.450 174.127 176.094 -0.861 0.000 1.031 481 V CA -0.394 61.452 62.300 -0.756 0.000 0.871 481 V CB 0.313 31.566 31.823 -0.949 0.000 0.988 481 V HN 0.598 nan 8.190 nan 0.000 0.432 482 F N 6.802 126.643 119.950 -0.182 0.000 2.561 482 F HA 0.632 5.159 4.527 0.000 0.000 0.321 482 F C -1.821 173.932 175.800 -0.078 0.000 1.065 482 F CA -2.146 55.792 58.000 -0.103 0.000 0.934 482 F CB 2.294 41.258 39.000 -0.060 0.000 1.215 482 F HN 0.346 nan 8.300 nan 0.000 0.471 483 P HA 0.108 nan 4.420 nan 0.000 0.236 483 P C -0.572 176.782 177.300 0.090 0.000 1.709 483 P CA 0.099 63.245 63.100 0.076 0.000 0.942 483 P CB -0.335 31.393 31.700 0.047 0.000 1.615 484 D N -1.523 118.951 120.400 0.124 0.000 2.670 484 D HA 0.220 4.860 4.640 0.000 0.000 0.255 484 D C 0.728 177.091 176.300 0.105 0.000 1.286 484 D CA -0.724 53.330 54.000 0.089 0.000 0.830 484 D CB -0.172 40.664 40.800 0.060 0.000 1.065 484 D HN -0.016 nan 8.370 nan 0.000 0.486 485 G N 0.819 109.684 108.800 0.109 0.000 2.528 485 G HA2 0.491 4.451 3.960 0.000 0.000 0.289 485 G HA3 0.491 4.451 3.960 0.000 0.000 0.289 485 G C -2.449 172.436 174.900 -0.025 0.000 1.192 485 G CA -1.490 43.665 45.100 0.090 0.000 0.921 485 G HN -0.000 nan 8.290 nan 0.000 0.512 486 P HA 0.100 nan 4.420 nan 0.000 0.264 486 P C 0.413 177.663 177.300 -0.084 0.000 1.193 486 P CA -0.020 62.989 63.100 -0.152 0.000 0.763 486 P CB 1.168 32.700 31.700 -0.280 0.000 0.810 487 R N 2.245 122.718 120.500 -0.044 0.000 2.148 487 R HA -0.096 4.244 4.340 0.000 0.000 0.227 487 R C 1.615 177.903 176.300 -0.021 0.000 1.103 487 R CA 1.482 57.570 56.100 -0.020 0.000 0.983 487 R CB -0.324 29.970 30.300 -0.009 0.000 0.874 487 R HN 0.593 nan 8.270 nan 0.000 0.451 488 D N 0.625 121.005 120.400 -0.033 0.000 2.350 488 D HA -0.143 4.497 4.640 0.000 0.000 0.216 488 D C 0.742 177.029 176.300 -0.022 0.000 0.968 488 D CA 0.893 54.878 54.000 -0.025 0.000 0.894 488 D CB 0.071 40.855 40.800 -0.028 0.000 0.909 488 D HN 0.072 nan 8.370 nan 0.000 0.520 489 K N -0.436 119.943 120.400 -0.036 0.000 2.414 489 K HA 0.325 4.645 4.320 0.000 0.000 0.204 489 K C 1.142 177.752 176.600 0.016 0.000 1.026 489 K CA 0.359 56.635 56.287 -0.018 0.000 1.108 489 K CB 1.485 33.950 32.500 -0.058 0.000 0.855 489 K HN 0.311 nan 8.250 nan 0.000 0.517 490 G N 0.199 109.009 108.800 0.017 0.000 2.231 490 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 490 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 490 G C 0.733 175.659 174.900 0.045 0.000 0.996 490 G CA 0.096 45.220 45.100 0.041 0.000 0.645 490 G HN 0.448 nan 8.290 nan 0.000 0.498 491 G N -0.756 108.062 108.800 0.030 0.000 2.176 491 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 491 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 491 G C 0.349 175.287 174.900 0.063 0.000 0.979 491 G CA 0.649 45.770 45.100 0.034 0.000 0.641 491 G HN 1.338 nan 8.290 nan 0.000 0.530 492 L N 0.257 121.541 121.223 0.102 0.000 2.307 492 L HA 0.621 4.961 4.340 0.000 0.000 0.282 492 L C 0.798 177.795 176.870 0.211 0.000 1.051 492 L CA -0.928 53.982 54.840 0.116 0.000 0.804 492 L CB 1.678 43.822 42.059 0.142 0.000 1.197 492 L HN 0.197 nan 8.230 nan 0.000 0.431 493 R N 2.508 123.116 120.500 0.181 0.000 2.275 493 R HA 0.307 4.647 4.340 0.000 0.000 0.326 493 R C -1.540 174.841 176.300 0.136 0.000 0.973 493 R CA -0.547 55.736 56.100 0.305 0.000 0.854 493 R CB 0.558 31.059 30.300 0.335 0.000 1.156 493 R HN 0.397 nan 8.270 nan 0.000 0.487 494 Y N 2.207 122.616 120.300 0.182 0.000 2.452 494 Y HA 0.137 4.687 4.550 0.000 0.000 0.348 494 Y C 0.533 176.445 175.900 0.020 0.000 0.985 494 Y CA 0.140 58.289 58.100 0.083 0.000 1.214 494 Y CB 1.663 40.186 38.460 0.104 0.000 1.136 494 Y HN 0.429 nan 8.280 nan 0.000 0.523 495 S N 5.599 121.366 115.700 0.111 0.000 2.420 495 S HA 0.594 5.064 4.470 0.000 0.000 0.313 495 S C -0.834 173.732 174.600 -0.057 0.000 1.079 495 S CA -0.594 57.646 58.200 0.066 0.000 1.104 495 S CB -0.378 62.941 63.200 0.197 0.000 0.969 495 S HN 0.439 nan 8.310 nan 0.000 0.471 496 I N 4.822 125.353 120.570 -0.065 0.000 2.498 496 I HA 0.340 4.510 4.170 0.000 0.000 0.290 496 I C 0.053 176.129 176.117 -0.067 0.000 1.032 496 I CA -0.873 60.362 61.300 -0.109 0.000 1.073 496 I CB 1.684 39.601 38.000 -0.138 0.000 1.251 496 I HN 0.588 nan 8.210 nan 0.000 0.426 497 N N 4.173 122.807 118.700 -0.111 0.000 2.447 497 N HA 0.021 4.761 4.740 0.000 0.000 0.263 497 N C 1.310 176.775 175.510 -0.076 0.000 1.226 497 N CA 0.293 53.334 53.050 -0.016 0.000 0.906 497 N CB 1.623 40.094 38.487 -0.027 0.000 1.060 497 N HN 0.901 nan 8.380 nan 0.000 0.468 498 G N 2.070 110.764 108.800 -0.176 0.000 2.450 498 G HA2 -0.274 3.687 3.960 0.000 0.000 0.220 498 G HA3 -0.274 3.687 3.960 0.000 0.000 0.220 498 G C 1.372 175.789 174.900 -0.805 0.000 1.130 498 G CA 0.981 45.725 45.100 -0.594 0.000 0.760 498 G HN 0.658 nan 8.290 nan 0.000 0.557 499 A N 0.927 123.432 122.820 -0.525 0.000 2.121 499 A HA 0.103 4.423 4.320 0.000 0.000 0.218 499 A C 2.511 180.079 177.584 -0.027 0.000 1.154 499 A CA 1.974 53.915 52.037 -0.160 0.000 0.679 499 A CB -0.390 18.628 19.000 0.029 0.000 0.795 499 A HN 0.737 nan 8.150 nan 0.000 0.458 500 S N -1.175 114.507 115.700 -0.030 0.000 2.593 500 S HA 0.418 4.888 4.470 0.000 0.000 0.217 500 S C 0.279 174.927 174.600 0.079 0.000 0.966 500 S CA -0.303 57.909 58.200 0.020 0.000 0.914 500 S CB -0.459 62.727 63.200 -0.023 0.000 0.776 500 S HN 0.325 nan 8.310 nan 0.000 0.523 501 L N 0.818 122.132 121.223 0.153 0.000 2.341 501 L HA 0.617 4.957 4.340 0.000 0.000 0.267 501 L C -0.536 176.588 176.870 0.423 0.000 1.009 501 L CA -0.887 54.129 54.840 0.294 0.000 0.819 501 L CB 2.216 44.525 42.059 0.416 0.000 1.323 501 L HN -0.002 nan 8.230 nan 0.000 0.425 502 K N 1.689 122.282 120.400 0.321 0.000 2.413 502 K HA 0.405 4.726 4.320 0.000 0.000 0.257 502 K C -1.333 175.342 176.600 0.126 0.000 0.946 502 K CA -0.514 55.959 56.287 0.309 0.000 0.823 502 K CB 1.404 34.002 32.500 0.163 0.000 1.109 502 K HN 0.352 nan 8.250 nan 0.000 0.427 503 F N 6.344 126.222 119.950 -0.120 0.000 2.438 503 F HA 0.386 4.913 4.527 0.000 0.000 0.356 503 F C -0.541 175.060 175.800 -0.332 0.000 1.099 503 F CA -0.612 57.043 58.000 -0.575 0.000 1.185 503 F CB 0.500 38.977 39.000 -0.870 0.000 1.115 503 F HN 0.353 nan 8.300 nan 0.000 0.526 504 I N 8.508 128.459 120.570 -1.032 0.000 2.359 504 I HA 0.275 4.445 4.170 0.000 0.000 0.284 504 I C -2.404 172.986 176.117 -1.212 0.000 1.018 504 I CA -2.169 58.627 61.300 -0.840 0.000 1.173 504 I CB 1.201 38.863 38.000 -0.563 0.000 1.326 504 I HN 0.382 nan 8.210 nan 0.000 0.462 505 P HA -0.038 nan 4.420 nan 0.000 0.267 505 P C 0.802 177.889 177.300 -0.353 0.000 1.200 505 P CA -0.260 62.474 63.100 -0.610 0.000 0.772 505 P CB 0.843 32.454 31.700 -0.148 0.000 0.855 506 L N 3.951 125.048 121.223 -0.209 0.000 2.051 506 L HA -0.232 4.108 4.340 0.000 0.000 0.214 506 L C 1.858 178.684 176.870 -0.074 0.000 1.076 506 L CA 2.011 56.783 54.840 -0.114 0.000 0.758 506 L CB -1.132 40.908 42.059 -0.033 0.000 0.890 506 L HN 0.453 nan 8.230 nan 0.000 0.433 507 E N -0.897 119.273 120.200 -0.051 0.000 2.478 507 E HA -0.208 4.142 4.350 0.000 0.000 0.198 507 E C 1.359 177.940 176.600 -0.031 0.000 1.046 507 E CA 0.872 57.258 56.400 -0.024 0.000 0.870 507 E CB -0.337 29.362 29.700 -0.001 0.000 0.818 507 E HN 0.746 nan 8.360 nan 0.000 0.527 508 Q N -0.355 119.408 119.800 -0.061 0.000 2.217 508 Q HA 0.303 4.643 4.340 0.000 0.000 0.217 508 Q C 1.813 177.791 176.000 -0.037 0.000 0.844 508 Q CA -0.250 55.524 55.803 -0.047 0.000 0.957 508 Q CB 0.296 29.001 28.738 -0.056 0.000 1.127 508 Q HN 0.222 nan 8.270 nan 0.000 0.503 509 M N 0.640 120.211 119.600 -0.049 0.000 2.117 509 M HA -0.190 4.290 4.480 0.000 0.000 0.262 509 M C 1.136 177.469 176.300 0.055 0.000 1.065 509 M CA 1.449 56.751 55.300 0.004 0.000 1.114 509 M CB -0.052 32.530 32.600 -0.030 0.000 1.361 509 M HN 0.163 nan 8.290 nan 0.000 0.408 510 D N 0.561 120.971 120.400 0.017 0.000 2.092 510 D HA -0.154 4.486 4.640 0.000 0.000 0.193 510 D C 1.963 178.264 176.300 0.002 0.000 0.994 510 D CA 1.874 55.878 54.000 0.008 0.000 0.828 510 D CB -0.263 40.536 40.800 -0.001 0.000 0.963 510 D HN 0.366 nan 8.370 nan 0.000 0.450 511 A N 1.013 123.835 122.820 0.005 0.000 1.933 511 A HA -0.050 4.270 4.320 0.000 0.000 0.218 511 A C 2.227 179.815 177.584 0.008 0.000 1.175 511 A CA 2.092 54.130 52.037 0.002 0.000 0.628 511 A CB -0.493 18.509 19.000 0.004 0.000 0.814 511 A HN 0.254 nan 8.150 nan 0.000 0.444 512 A N -2.102 120.743 122.820 0.042 0.000 2.206 512 A HA 0.401 4.721 4.320 0.000 0.000 0.211 512 A C 1.783 179.348 177.584 -0.031 0.000 1.158 512 A CA 1.283 53.370 52.037 0.084 0.000 0.761 512 A CB -0.770 18.355 19.000 0.210 0.000 0.801 512 A HN 1.897 nan 8.150 nan 0.000 0.473 513 G N -2.643 106.102 108.800 -0.091 0.000 2.144 513 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 513 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 513 G C 0.169 174.835 174.900 -0.391 0.000 0.988 513 G CA 0.380 45.326 45.100 -0.257 0.000 0.659 513 G HN 0.538 nan 8.290 nan 0.000 0.522 514 Y N 0.658 120.926 120.300 -0.054 0.000 2.681 514 Y HA 0.418 4.968 4.550 0.000 0.000 0.267 514 Y C 2.319 178.185 175.900 -0.057 0.000 1.166 514 Y CA 0.183 58.246 58.100 -0.061 0.000 1.209 514 Y CB 0.371 38.781 38.460 -0.083 0.000 1.161 514 Y HN 0.197 nan 8.280 nan 0.000 0.534 515 G N 0.725 109.552 108.800 0.045 0.000 2.469 515 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 515 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 515 G C 1.886 176.796 174.900 0.018 0.000 1.150 515 G CA 1.059 46.172 45.100 0.022 0.000 0.763 515 G HN 0.477 nan 8.290 nan 0.000 0.561 516 A N 0.036 122.862 122.820 0.011 0.000 2.131 516 A HA 0.161 4.481 4.320 0.000 0.000 0.220 516 A C 2.118 179.711 177.584 0.016 0.000 1.158 516 A CA 0.963 53.004 52.037 0.007 0.000 0.665 516 A CB -0.222 18.775 19.000 -0.006 0.000 0.795 516 A HN 0.403 nan 8.150 nan 0.000 0.460 517 L N -1.530 119.714 121.223 0.036 0.000 2.667 517 L HA 0.096 4.436 4.340 0.000 0.000 0.232 517 L C 1.779 178.654 176.870 0.008 0.000 1.138 517 L CA -0.034 54.820 54.840 0.023 0.000 0.921 517 L CB -0.040 42.042 42.059 0.037 0.000 1.180 517 L HN 0.274 nan 8.230 nan 0.000 0.487 518 K N 0.157 120.562 120.400 0.009 0.000 2.103 518 K HA -0.121 4.200 4.320 0.000 0.000 0.207 518 K C 2.039 178.643 176.600 0.007 0.000 1.048 518 K CA 1.427 57.715 56.287 0.002 0.000 0.930 518 K CB -0.081 32.420 32.500 0.002 0.000 0.716 518 K HN 0.174 nan 8.250 nan 0.000 0.444 519 S N 0.983 116.688 115.700 0.008 0.000 2.474 519 S HA -0.021 4.449 4.470 0.000 0.000 0.235 519 S C 1.325 175.934 174.600 0.015 0.000 0.997 519 S CA 0.829 59.036 58.200 0.012 0.000 0.949 519 S CB 0.051 63.256 63.200 0.008 0.000 0.766 519 S HN 0.215 nan 8.310 nan 0.000 0.517 520 K N 0.904 121.312 120.400 0.012 0.000 2.486 520 K HA 0.142 4.462 4.320 0.000 0.000 0.194 520 K C 1.523 178.147 176.600 0.039 0.000 1.033 520 K CA 0.387 56.685 56.287 0.019 0.000 1.004 520 K CB -0.082 32.421 32.500 0.004 0.000 0.798 520 K HN 0.300 nan 8.250 nan 0.000 0.495 521 V N 0.941 120.878 119.914 0.037 0.000 2.490 521 V HA -0.034 4.086 4.120 0.000 0.000 0.238 521 V C 0.877 177.009 176.094 0.063 0.000 1.056 521 V CA 1.001 63.335 62.300 0.057 0.000 1.075 521 V CB 0.089 31.931 31.823 0.032 0.000 0.746 521 V HN 0.343 nan 8.190 nan 0.000 0.479 522 K N 0.000 120.427 120.400 0.045 0.000 2.780 522 K HA 0.000 4.320 4.320 0.000 0.000 0.191 522 K CA 0.000 56.313 56.287 0.044 0.000 0.838 522 K CB 0.000 32.528 32.500 0.046 0.000 1.064 522 K HN 0.000 nan 8.250 nan 0.000 0.543