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 2fhd_1_A DATA FIRST_RESID 356 DATA SEQUENCE HXSRRSFKNR VLAFFKGYPS FYYPATLVAP VHSAVTSSIX YKVQFDDATX DATA SEQUENCE STVNSNQIKR FFLKKGDVVQ STRLGKIKHT VVKTFRSTNE QLSLIAVDAL DATA SEQUENCE NNDXVILAHG EIEVTVPIST IYVAPVNIRR FQGRDLSFST LKDXKFEETS 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 356 H HA 0.000 nan 4.556 nan 0.000 0.296 356 H C 0.000 175.337 175.328 0.016 0.000 0.993 356 H CA 0.000 56.056 56.048 0.013 0.000 1.023 356 H CB 0.000 29.769 29.762 0.012 0.000 1.292 359 R N 2.354 122.894 120.500 0.067 0.000 2.545 359 R HA 0.714 5.054 4.340 0.000 0.000 0.289 359 R C -0.974 175.355 176.300 0.047 0.000 1.327 359 R CA -0.370 55.768 56.100 0.065 0.000 1.040 359 R CB 0.683 31.025 30.300 0.069 0.000 1.176 359 R HN 0.667 nan 8.270 nan 0.000 0.518 360 R N 1.373 121.898 120.500 0.042 0.000 2.799 360 R HA 0.378 4.718 4.340 0.000 0.000 0.270 360 R C -0.825 175.488 176.300 0.022 0.000 1.010 360 R CA -1.001 55.113 56.100 0.024 0.000 0.916 360 R CB 1.818 32.130 30.300 0.019 0.000 1.228 360 R HN 0.631 nan 8.270 nan 0.000 0.469 361 S N 0.281 115.968 115.700 -0.022 0.000 2.584 361 S HA 0.030 4.500 4.470 0.000 0.000 0.270 361 S C 1.505 176.076 174.600 -0.048 0.000 1.346 361 S CA -0.281 57.877 58.200 -0.069 0.000 1.018 361 S CB 0.206 63.283 63.200 -0.205 0.000 0.899 361 S HN 0.456 nan 8.310 nan 0.000 0.542 362 F N 2.249 122.205 119.950 0.011 0.000 2.216 362 F HA 0.070 4.597 4.527 0.000 0.000 0.300 362 F C 1.821 177.633 175.800 0.019 0.000 1.085 362 F CA 1.078 59.086 58.000 0.013 0.000 1.326 362 F CB -0.595 38.401 39.000 -0.006 0.000 1.027 362 F HN 0.546 nan 8.300 nan 0.000 0.497 363 K N 0.605 120.658 120.400 -0.579 0.000 2.281 363 K HA -0.159 4.161 4.320 0.000 0.000 0.203 363 K C 1.062 177.599 176.600 -0.105 0.000 1.046 363 K CA 1.516 57.589 56.287 -0.356 0.000 0.938 363 K CB -0.509 31.680 32.500 -0.519 0.000 0.737 363 K HN 0.307 nan 8.250 nan 0.000 0.458 364 N N 0.526 119.185 118.700 -0.068 0.000 2.521 364 N HA -0.044 4.696 4.740 0.000 0.000 0.188 364 N C -0.372 175.178 175.510 0.067 0.000 1.146 364 N CA 0.403 53.452 53.050 -0.003 0.000 0.893 364 N CB 0.182 38.665 38.487 -0.007 0.000 0.975 364 N HN -0.019 nan 8.380 nan 0.000 0.451 365 R N 1.026 121.609 120.500 0.139 0.000 2.489 365 R HA 0.159 4.499 4.340 0.000 0.000 0.287 365 R C 0.110 176.584 176.300 0.291 0.000 1.053 365 R CA -0.085 56.163 56.100 0.246 0.000 1.036 365 R CB 0.079 30.585 30.300 0.344 0.000 0.966 365 R HN -0.027 nan 8.270 nan 0.000 0.432 366 V N 0.212 120.265 119.914 0.232 0.000 3.141 366 V HA 0.610 4.730 4.120 0.000 0.000 0.312 366 V C -0.257 175.873 176.094 0.060 0.000 1.157 366 V CA -1.286 61.116 62.300 0.171 0.000 1.041 366 V CB 2.277 34.139 31.823 0.064 0.000 1.071 366 V HN 0.519 nan 8.190 nan 0.000 0.441 367 L N 2.191 123.446 121.223 0.052 0.000 2.280 367 L HA 0.865 5.205 4.340 0.000 0.000 0.287 367 L C 0.212 177.265 176.870 0.305 0.000 1.023 367 L CA -0.385 54.489 54.840 0.057 0.000 0.819 367 L CB 1.371 43.425 42.059 -0.007 0.000 1.212 367 L HN 1.029 nan 8.230 nan 0.000 0.420 368 A N 3.224 126.219 122.820 0.292 0.000 2.365 368 A HA 0.600 4.920 4.320 0.000 0.000 0.318 368 A C -1.048 176.612 177.584 0.126 0.000 1.091 368 A CA -0.504 51.666 52.037 0.223 0.000 0.763 368 A CB 1.087 20.104 19.000 0.029 0.000 1.248 368 A HN 0.523 nan 8.150 nan 0.000 0.442 369 F N 2.340 122.013 119.950 -0.461 0.000 2.506 369 F HA 0.435 4.962 4.527 0.000 0.000 0.371 369 F C -0.421 175.398 175.800 0.031 0.000 1.078 369 F CA -0.655 56.936 58.000 -0.682 0.000 1.195 369 F CB 0.167 38.749 39.000 -0.697 0.000 1.099 369 F HN 0.445 nan 8.300 nan 0.000 0.548 370 F N 7.470 127.048 119.950 -0.621 0.000 2.421 370 F HA 0.310 4.838 4.527 0.000 0.000 0.358 370 F C 0.800 176.060 175.800 -0.900 0.000 1.115 370 F CA -0.441 57.220 58.000 -0.565 0.000 1.160 370 F CB 0.799 39.527 39.000 -0.452 0.000 1.123 370 F HN 0.595 nan 8.300 nan 0.000 0.508 371 K N 3.739 123.492 120.400 -1.078 0.000 2.365 371 K HA 0.150 4.471 4.320 0.000 0.000 0.197 371 K C 1.390 177.618 176.600 -0.620 0.000 1.042 371 K CA 0.408 56.306 56.287 -0.648 0.000 0.987 371 K CB -0.033 32.338 32.500 -0.215 0.000 0.779 371 K HN 0.820 nan 8.250 nan 0.000 0.484 372 G N -0.653 107.437 108.800 -1.184 0.000 2.525 372 G HA2 -0.058 3.902 3.960 0.000 0.000 0.276 372 G HA3 -0.058 3.902 3.960 0.000 0.000 0.276 372 G C -0.412 174.475 174.900 -0.021 0.000 1.388 372 G CA -0.311 44.367 45.100 -0.703 0.000 1.050 372 G HN 0.309 nan 8.290 nan 0.000 0.520 373 Y N 0.696 120.986 120.300 -0.016 0.000 2.699 373 Y HA 0.274 4.824 4.550 0.000 0.000 0.282 373 Y C -1.627 174.327 175.900 0.090 0.000 1.058 373 Y CA -1.255 56.857 58.100 0.021 0.000 1.194 373 Y CB 1.175 39.625 38.460 -0.017 0.000 1.193 373 Y HN 0.272 nan 8.280 nan 0.000 0.562 374 P HA 0.303 nan 4.420 nan 0.000 0.304 374 P C -0.751 176.666 177.300 0.194 0.000 1.360 374 P CA -0.393 62.818 63.100 0.184 0.000 0.869 374 P CB 2.075 33.961 31.700 0.309 0.000 0.988 375 S N 3.019 118.637 115.700 -0.135 0.000 2.415 375 S HA 0.520 4.990 4.470 0.000 0.000 0.313 375 S C -0.610 173.762 174.600 -0.381 0.000 1.067 375 S CA -0.174 57.899 58.200 -0.211 0.000 1.099 375 S CB -0.657 62.452 63.200 -0.152 0.000 0.991 375 S HN 0.305 nan 8.310 nan 0.000 0.491 376 F N 0.973 120.898 119.950 -0.042 0.000 2.620 376 F HA 0.469 4.997 4.527 0.000 0.000 0.320 376 F C -0.516 175.196 175.800 -0.147 0.000 1.069 376 F CA -1.228 56.727 58.000 -0.075 0.000 0.953 376 F CB 1.008 39.839 39.000 -0.281 0.000 1.322 376 F HN 0.314 nan 8.300 nan 0.000 0.479 377 Y N 1.271 121.617 120.300 0.076 0.000 2.335 377 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 377 Y C -0.671 175.146 175.900 -0.138 0.000 1.094 377 Y CA -0.179 57.958 58.100 0.061 0.000 1.253 377 Y CB 0.156 38.632 38.460 0.027 0.000 1.203 377 Y HN 0.314 nan 8.280 nan 0.000 0.508 378 Y N 3.087 123.573 120.300 0.309 0.000 2.598 378 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 378 Y C -2.254 173.724 175.900 0.130 0.000 1.038 378 Y CA -3.093 55.128 58.100 0.202 0.000 1.100 378 Y CB 1.257 39.795 38.460 0.131 0.000 1.281 378 Y HN 0.431 nan 8.280 nan 0.000 0.488 379 P HA 0.265 nan 4.420 nan 0.000 0.265 379 P C -1.089 176.290 177.300 0.131 0.000 1.193 379 P CA 0.394 63.468 63.100 -0.043 0.000 0.765 379 P CB 0.597 32.343 31.700 0.075 0.000 0.823 380 A N 2.424 125.262 122.820 0.031 0.000 2.588 380 A HA 0.740 5.060 4.320 0.000 0.000 0.290 380 A C -1.002 176.572 177.584 -0.017 0.000 1.136 380 A CA -0.426 51.547 52.037 -0.107 0.000 0.681 380 A CB 0.894 19.610 19.000 -0.475 0.000 1.282 380 A HN 0.337 nan 8.150 nan 0.000 0.421 381 T N 1.463 115.984 114.554 -0.056 0.000 2.771 381 T HA 0.455 4.805 4.350 0.000 0.000 0.281 381 T C -0.369 174.306 174.700 -0.042 0.000 0.982 381 T CA -0.246 61.850 62.100 -0.007 0.000 0.978 381 T CB 0.826 69.700 68.868 0.010 0.000 0.930 381 T HN 0.668 nan 8.240 nan 0.000 0.447 382 L N 5.779 126.994 121.223 -0.014 0.000 2.500 382 L HA 0.176 4.517 4.340 0.000 0.000 0.272 382 L C 0.844 177.724 176.870 0.017 0.000 1.149 382 L CA 0.585 55.423 54.840 -0.004 0.000 0.897 382 L CB 0.013 42.061 42.059 -0.018 0.000 1.178 382 L HN 0.568 nan 8.230 nan 0.000 0.473 383 V N 4.844 124.775 119.914 0.030 0.000 2.672 383 V HA 0.516 4.636 4.120 0.000 0.000 0.242 383 V C 0.741 176.867 176.094 0.052 0.000 1.059 383 V CA 0.884 63.202 62.300 0.030 0.000 1.081 383 V CB -0.187 31.645 31.823 0.015 0.000 0.752 383 V HN 0.968 nan 8.190 nan 0.000 0.472 384 A N -0.186 122.684 122.820 0.083 0.000 2.590 384 A HA 0.636 4.956 4.320 0.000 0.000 0.296 384 A C -3.189 174.468 177.584 0.121 0.000 1.050 384 A CA -0.880 51.208 52.037 0.086 0.000 0.697 384 A CB 0.868 19.903 19.000 0.059 0.000 1.277 384 A HN 0.007 nan 8.150 nan 0.000 0.411 385 P HA 0.442 nan 4.420 nan 0.000 0.274 385 P C -0.636 176.627 177.300 -0.061 0.000 1.231 385 P CA -0.005 63.078 63.100 -0.029 0.000 0.790 385 P CB 1.149 32.846 31.700 -0.005 0.000 0.951 386 V N 2.634 122.456 119.914 -0.153 0.000 2.487 386 V HA 0.199 4.319 4.120 0.000 0.000 0.298 386 V C -0.031 176.026 176.094 -0.062 0.000 1.028 386 V CA -0.623 61.633 62.300 -0.074 0.000 0.860 386 V CB 1.053 32.828 31.823 -0.080 0.000 0.991 386 V HN 0.632 nan 8.190 nan 0.000 0.427 387 H N 3.021 122.046 119.070 -0.075 0.000 2.846 387 H HA 0.420 4.976 4.556 0.001 0.000 0.278 387 H C 0.384 175.685 175.328 -0.045 0.000 1.117 387 H CA 0.299 56.311 56.048 -0.060 0.000 1.406 387 H CB 0.956 30.695 29.762 -0.038 0.000 1.445 387 H HN 0.708 nan 8.280 nan 0.000 0.469 388 S N 3.705 119.172 115.700 -0.388 0.000 2.531 388 S HA 0.264 4.734 4.470 0.000 0.000 0.279 388 S C 1.384 175.746 174.600 -0.396 0.000 1.305 388 S CA -0.185 57.834 58.200 -0.302 0.000 1.058 388 S CB 0.271 63.345 63.200 -0.209 0.000 0.899 388 S HN 0.872 nan 8.310 nan 0.000 0.493 389 A N 4.240 126.953 122.820 -0.178 0.000 2.216 389 A HA 0.106 4.426 4.320 0.000 0.000 0.214 389 A C 1.500 179.034 177.584 -0.083 0.000 1.160 389 A CA 0.992 52.975 52.037 -0.090 0.000 0.725 389 A CB -0.117 18.877 19.000 -0.010 0.000 0.784 389 A HN 0.788 nan 8.150 nan 0.000 0.472 390 V N -1.036 118.815 119.914 -0.107 0.000 3.497 390 V HA 0.126 4.246 4.120 0.000 0.000 0.272 390 V C 0.625 176.675 176.094 -0.073 0.000 1.474 390 V CA 1.378 63.637 62.300 -0.068 0.000 1.025 390 V CB 0.857 32.649 31.823 -0.052 0.000 0.820 390 V HN 0.673 nan 8.190 nan 0.000 0.437 391 T N -2.935 111.554 114.554 -0.108 0.000 2.896 391 T HA 0.376 4.726 4.350 0.000 0.000 0.297 391 T C 0.836 175.469 174.700 -0.113 0.000 1.108 391 T CA 0.295 62.342 62.100 -0.088 0.000 1.004 391 T CB 1.809 70.637 68.868 -0.068 0.000 1.159 391 T HN 0.073 nan 8.240 nan 0.000 0.499 392 S N 0.648 116.308 115.700 -0.067 0.000 2.458 392 S HA 0.124 4.594 4.470 0.000 0.000 0.223 392 S C 0.928 175.501 174.600 -0.046 0.000 1.019 392 S CA -0.244 57.925 58.200 -0.052 0.000 0.937 392 S CB -0.534 62.659 63.200 -0.011 0.000 0.788 392 S HN 0.793 nan 8.310 nan 0.000 0.511 393 S N 2.142 117.818 115.700 -0.041 0.000 2.558 393 S HA 0.305 4.775 4.470 0.000 0.000 0.288 393 S C 0.327 174.889 174.600 -0.064 0.000 1.318 393 S CA -0.560 57.623 58.200 -0.028 0.000 1.056 393 S CB 0.271 63.464 63.200 -0.012 0.000 0.853 393 S HN 0.510 nan 8.310 nan 0.000 0.505 397 K N 2.479 122.958 120.400 0.132 0.000 2.234 397 K HA 0.803 5.123 4.320 0.000 0.000 0.282 397 K C -1.427 175.208 176.600 0.058 0.000 1.039 397 K CA -0.397 55.935 56.287 0.076 0.000 0.928 397 K CB 0.981 33.508 32.500 0.045 0.000 1.039 397 K HN 0.513 nan 8.250 nan 0.000 0.470 398 V N 3.939 123.846 119.914 -0.011 0.000 2.876 398 V HA 0.273 4.393 4.120 0.000 0.000 0.312 398 V C -1.157 174.809 176.094 -0.214 0.000 1.085 398 V CA -0.776 61.446 62.300 -0.130 0.000 0.945 398 V CB 2.107 33.823 31.823 -0.179 0.000 1.017 398 V HN 0.845 nan 8.190 nan 0.000 0.428 399 Q N 2.532 122.183 119.800 -0.249 0.000 2.333 399 Q HA 0.546 4.886 4.340 0.000 0.000 0.268 399 Q C -1.399 174.426 176.000 -0.292 0.000 1.007 399 Q CA -0.492 55.191 55.803 -0.199 0.000 0.810 399 Q CB 1.426 30.112 28.738 -0.087 0.000 1.264 399 Q HN 0.591 nan 8.270 nan 0.000 0.452 400 F N 1.192 121.150 119.950 0.014 0.000 2.390 400 F HA 0.068 4.596 4.527 0.001 0.000 0.307 400 F C 1.375 177.151 175.800 -0.039 0.000 1.227 400 F CA -0.078 57.910 58.000 -0.021 0.000 1.179 400 F CB 0.567 39.519 39.000 -0.080 0.000 1.280 400 F HN 0.613 nan 8.300 nan 0.000 0.548 401 D N -0.103 120.392 120.400 0.159 0.000 2.317 401 D HA -0.084 4.556 4.640 0.000 0.000 0.211 401 D C 1.193 177.507 176.300 0.024 0.000 0.966 401 D CA 0.881 54.924 54.000 0.072 0.000 0.876 401 D CB -0.426 40.418 40.800 0.073 0.000 0.927 401 D HN 0.491 nan 8.370 nan 0.000 0.519 402 D N -0.483 119.918 120.400 0.002 0.000 2.319 402 D HA 0.231 4.872 4.640 0.000 0.000 0.230 402 D C 1.131 177.429 176.300 -0.003 0.000 1.094 402 D CA 0.498 54.480 54.000 -0.029 0.000 0.856 402 D CB -0.052 40.695 40.800 -0.089 0.000 0.915 402 D HN 0.012 nan 8.370 nan 0.000 0.517 403 A N -1.418 121.413 122.820 0.019 0.000 3.413 403 A HA -0.251 4.069 4.320 0.000 0.000 0.268 403 A C 1.190 178.790 177.584 0.027 0.000 1.128 403 A CA 1.506 53.541 52.037 -0.002 0.000 1.062 403 A CB -2.682 16.286 19.000 -0.053 0.000 1.121 403 A HN 0.407 nan 8.150 nan 0.000 0.895 407 T N 2.839 117.440 114.554 0.079 0.000 2.779 407 T HA 0.679 5.030 4.350 0.000 0.000 0.280 407 T C -0.209 174.545 174.700 0.090 0.000 0.987 407 T CA -0.400 61.740 62.100 0.067 0.000 0.966 407 T CB 0.945 69.831 68.868 0.030 0.000 0.933 407 T HN 1.142 nan 8.240 nan 0.000 0.442 408 V N 1.502 121.492 119.914 0.127 0.000 3.040 408 V HA 0.801 4.921 4.120 0.000 0.000 0.312 408 V C -0.288 175.904 176.094 0.164 0.000 1.115 408 V CA -1.526 60.869 62.300 0.157 0.000 0.998 408 V CB 1.882 33.827 31.823 0.203 0.000 1.042 408 V HN 0.854 nan 8.190 nan 0.000 0.433 409 N N 0.928 119.708 118.700 0.135 0.000 2.366 409 N HA 0.294 5.035 4.740 0.000 0.000 0.277 409 N C 1.142 176.794 175.510 0.237 0.000 1.275 409 N CA 0.033 53.166 53.050 0.138 0.000 0.964 409 N CB 0.645 39.171 38.487 0.065 0.000 1.167 409 N HN 0.939 nan 8.380 nan 0.000 0.568 410 S N -1.513 114.331 115.700 0.241 0.000 2.481 410 S HA -0.037 4.433 4.470 0.000 0.000 0.231 410 S C 0.757 175.447 174.600 0.151 0.000 0.996 410 S CA 0.262 58.625 58.200 0.271 0.000 0.942 410 S CB -0.587 62.768 63.200 0.259 0.000 0.768 410 S HN 0.542 nan 8.310 nan 0.000 0.520 411 N N 1.509 120.275 118.700 0.110 0.000 2.461 411 N HA 0.137 4.877 4.740 0.000 0.000 0.188 411 N C 0.648 176.221 175.510 0.105 0.000 1.134 411 N CA 0.397 53.491 53.050 0.073 0.000 0.878 411 N CB 0.056 38.555 38.487 0.021 0.000 0.972 411 N HN 0.654 nan 8.380 nan 0.000 0.456 412 Q N 0.013 119.903 119.800 0.151 0.000 2.141 412 Q HA 0.386 4.726 4.340 0.000 0.000 0.248 412 Q C -0.662 175.525 176.000 0.312 0.000 0.834 412 Q CA -0.022 55.895 55.803 0.190 0.000 1.096 412 Q CB 1.450 30.253 28.738 0.107 0.000 1.189 412 Q HN 0.190 nan 8.270 nan 0.000 0.471 413 I N 0.222 120.977 120.570 0.307 0.000 2.743 413 I HA 0.382 4.552 4.170 0.000 0.000 0.292 413 I C -1.874 174.331 176.117 0.147 0.000 1.343 413 I CA -0.640 60.795 61.300 0.226 0.000 1.038 413 I CB 1.498 39.533 38.000 0.059 0.000 1.311 413 I HN -0.192 nan 8.210 nan 0.000 0.426 414 K N 6.241 126.729 120.400 0.147 0.000 2.435 414 K HA 0.528 4.848 4.320 0.000 0.000 0.251 414 K C -0.789 175.900 176.600 0.149 0.000 0.954 414 K CA -0.967 55.384 56.287 0.106 0.000 0.820 414 K CB 2.406 34.942 32.500 0.059 0.000 1.292 414 K HN 0.605 nan 8.250 nan 0.000 0.436 415 R N 0.893 121.510 120.500 0.194 0.000 2.640 415 R HA 0.020 4.360 4.340 0.000 0.000 0.270 415 R C -0.007 176.548 176.300 0.426 0.000 1.024 415 R CA 0.088 56.367 56.100 0.299 0.000 1.085 415 R CB 0.145 30.693 30.300 0.413 0.000 0.963 415 R HN 0.353 nan 8.270 nan 0.000 0.426 416 F N 6.673 126.770 119.950 0.246 0.000 2.661 416 F HA 0.145 4.672 4.527 0.001 0.000 0.356 416 F C -0.893 175.113 175.800 0.345 0.000 1.244 416 F CA -1.289 56.859 58.000 0.246 0.000 1.290 416 F CB -0.969 38.150 39.000 0.198 0.000 1.677 416 F HN 0.352 nan 8.300 nan 0.000 0.649 417 F N 3.538 123.706 119.950 0.363 0.000 2.576 417 F HA 0.755 5.283 4.527 0.001 0.000 0.313 417 F C -2.069 173.825 175.800 0.158 0.000 1.078 417 F CA -1.362 56.746 58.000 0.180 0.000 0.921 417 F CB 1.332 40.375 39.000 0.073 0.000 1.232 417 F HN -0.095 nan 8.300 nan 0.000 0.459 418 L N 3.738 125.017 121.223 0.093 0.000 2.334 418 L HA 0.593 4.934 4.340 0.000 0.000 0.276 418 L C -0.658 176.147 176.870 -0.109 0.000 1.014 418 L CA -0.954 53.847 54.840 -0.065 0.000 0.815 418 L CB 2.265 44.366 42.059 0.070 0.000 1.268 418 L HN 0.745 nan 8.230 nan 0.000 0.428 419 K N 1.672 121.920 120.400 -0.254 0.000 2.318 419 K HA 0.342 4.663 4.320 0.000 0.000 0.249 419 K C -0.772 175.749 176.600 -0.131 0.000 0.942 419 K CA -1.046 55.141 56.287 -0.168 0.000 0.808 419 K CB 2.466 34.819 32.500 -0.245 0.000 1.189 419 K HN 0.345 nan 8.250 nan 0.000 0.428 420 K N 0.567 120.932 120.400 -0.058 0.000 2.511 420 K HA -0.148 4.172 4.320 0.000 0.000 0.277 420 K C 0.714 177.275 176.600 -0.065 0.000 1.025 420 K CA 1.732 57.996 56.287 -0.039 0.000 1.112 420 K CB -0.180 32.312 32.500 -0.013 0.000 0.859 420 K HN 0.810 nan 8.250 nan 0.000 0.485 421 G N 3.011 111.782 108.800 -0.048 0.000 2.217 421 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 421 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 421 G C -0.383 174.475 174.900 -0.070 0.000 0.990 421 G CA 0.156 45.226 45.100 -0.048 0.000 0.627 421 G HN 0.738 nan 8.290 nan 0.000 0.522 422 D N 0.516 120.835 120.400 -0.135 0.000 2.455 422 D HA 0.387 5.027 4.640 0.000 0.000 0.241 422 D C 0.620 176.921 176.300 0.001 0.000 1.138 422 D CA 0.184 54.080 54.000 -0.174 0.000 0.877 422 D CB 1.638 42.197 40.800 -0.403 0.000 1.187 422 D HN 0.154 nan 8.370 nan 0.000 0.451 423 V N 3.283 123.253 119.914 0.093 0.000 2.406 423 V HA 0.357 4.478 4.120 0.000 0.000 0.272 423 V C 0.535 176.711 176.094 0.138 0.000 1.043 423 V CA -0.362 62.001 62.300 0.105 0.000 0.915 423 V CB 1.133 33.007 31.823 0.084 0.000 0.988 423 V HN 0.409 nan 8.190 nan 0.000 0.466 424 V N 3.121 123.088 119.914 0.088 0.000 3.167 424 V HA 0.733 4.853 4.120 0.000 0.000 0.310 424 V C -0.900 175.139 176.094 -0.091 0.000 1.207 424 V CA -0.858 61.452 62.300 0.018 0.000 1.059 424 V CB 2.161 34.022 31.823 0.064 0.000 1.079 424 V HN 0.729 nan 8.190 nan 0.000 0.446 425 Q N 0.505 120.093 119.800 -0.353 0.000 2.418 425 Q HA 0.799 5.140 4.340 0.000 0.000 0.276 425 Q C -0.874 174.871 176.000 -0.425 0.000 1.081 425 Q CA -0.611 54.890 55.803 -0.504 0.000 0.864 425 Q CB 2.049 30.160 28.738 -1.046 0.000 1.384 425 Q HN 1.040 nan 8.270 nan 0.000 0.467 426 S N -1.059 114.526 115.700 -0.192 0.000 2.547 426 S HA 0.213 4.683 4.470 0.000 0.000 0.281 426 S C 0.344 175.076 174.600 0.221 0.000 1.118 426 S CA -0.492 57.727 58.200 0.032 0.000 0.947 426 S CB 1.660 64.825 63.200 -0.058 0.000 1.053 426 S HN 0.618 nan 8.310 nan 0.000 0.482 427 T N 3.427 118.158 114.554 0.295 0.000 2.802 427 T HA -0.116 4.234 4.350 0.000 0.000 0.269 427 T C 1.517 176.246 174.700 0.049 0.000 1.062 427 T CA 1.614 63.792 62.100 0.130 0.000 1.133 427 T CB -0.233 68.670 68.868 0.058 0.000 0.852 427 T HN 0.609 nan 8.240 nan 0.000 0.485 428 R N -0.157 120.363 120.500 0.033 0.000 2.312 428 R HA 0.270 4.611 4.340 0.000 0.000 0.205 428 R C 0.851 177.151 176.300 -0.000 0.000 0.904 428 R CA 0.311 56.414 56.100 0.006 0.000 1.052 428 R CB 0.309 30.605 30.300 -0.006 0.000 1.014 428 R HN 0.354 nan 8.270 nan 0.000 0.503 429 L N -0.034 121.191 121.223 0.004 0.000 3.110 429 L HA 0.337 4.677 4.340 0.000 0.000 0.266 429 L C 0.835 177.732 176.870 0.045 0.000 1.257 429 L CA -0.365 54.481 54.840 0.010 0.000 1.038 429 L CB 0.678 42.709 42.059 -0.045 0.000 1.395 429 L HN 0.223 nan 8.230 nan 0.000 0.566 430 G N 1.443 110.272 108.800 0.049 0.000 2.574 430 G HA2 -0.383 3.578 3.960 0.000 0.000 0.286 430 G HA3 -0.383 3.578 3.960 0.000 0.000 0.286 430 G C 0.441 175.397 174.900 0.093 0.000 1.212 430 G CA 0.392 45.523 45.100 0.053 0.000 0.979 430 G HN 0.337 nan 8.290 nan 0.000 0.557 431 K N 0.075 120.517 120.400 0.070 0.000 2.399 431 K HA 0.443 4.763 4.320 0.000 0.000 0.204 431 K C 0.720 177.342 176.600 0.036 0.000 1.023 431 K CA -0.181 56.156 56.287 0.082 0.000 1.127 431 K CB 0.172 32.726 32.500 0.091 0.000 0.856 431 K HN 0.433 nan 8.250 nan 0.000 0.514 432 I N 2.395 122.976 120.570 0.019 0.000 2.517 432 I HA -0.025 4.146 4.170 0.000 0.000 0.285 432 I C 0.214 176.346 176.117 0.026 0.000 1.106 432 I CA 0.032 61.297 61.300 -0.057 0.000 1.402 432 I CB 0.477 38.404 38.000 -0.123 0.000 1.399 432 I HN -0.062 nan 8.210 nan 0.000 0.535 433 K N 6.198 126.588 120.400 -0.017 0.000 2.270 433 K HA 0.332 4.652 4.320 0.000 0.000 0.276 433 K C -0.400 176.210 176.600 0.017 0.000 1.023 433 K CA -0.308 56.007 56.287 0.046 0.000 0.955 433 K CB 0.686 33.215 32.500 0.047 0.000 0.975 433 K HN 0.549 nan 8.250 nan 0.000 0.471 434 H N -0.006 119.100 119.070 0.061 0.000 2.894 434 H HA 0.244 4.800 4.556 0.000 0.000 0.368 434 H C -0.324 175.037 175.328 0.055 0.000 1.181 434 H CA -0.693 55.410 56.048 0.092 0.000 1.146 434 H CB 2.340 32.134 29.762 0.053 0.000 1.839 434 H HN 0.672 nan 8.280 nan 0.000 0.557 435 T N -1.140 113.505 114.554 0.151 0.000 2.925 435 T HA 0.404 4.755 4.350 0.000 0.000 0.285 435 T C 0.129 174.882 174.700 0.088 0.000 1.021 435 T CA -0.840 61.311 62.100 0.086 0.000 1.042 435 T CB 1.289 70.177 68.868 0.034 0.000 1.037 435 T HN 0.175 nan 8.240 nan 0.000 0.481 436 V N 3.519 123.462 119.914 0.048 0.000 2.572 436 V HA 0.105 4.226 4.120 0.000 0.000 0.291 436 V C 1.198 177.314 176.094 0.035 0.000 1.039 436 V CA -0.114 62.210 62.300 0.040 0.000 1.055 436 V CB 0.916 32.743 31.823 0.007 0.000 0.969 436 V HN 0.935 nan 8.190 nan 0.000 0.482 437 V N 3.784 123.730 119.914 0.054 0.000 2.490 437 V HA 0.224 4.345 4.120 0.000 0.000 0.238 437 V C 0.534 176.662 176.094 0.056 0.000 1.056 437 V CA 0.930 63.261 62.300 0.051 0.000 1.075 437 V CB 0.042 31.902 31.823 0.061 0.000 0.746 437 V HN 0.890 nan 8.190 nan 0.000 0.479 438 K N 0.166 120.618 120.400 0.086 0.000 2.572 438 K HA 0.414 4.734 4.320 0.000 0.000 0.263 438 K C -1.084 175.609 176.600 0.156 0.000 0.932 438 K CA -0.298 56.056 56.287 0.112 0.000 0.838 438 K CB 2.129 34.698 32.500 0.115 0.000 1.366 438 K HN 0.332 nan 8.250 nan 0.000 0.425 439 T N 0.151 114.783 114.554 0.130 0.000 2.925 439 T HA 0.809 5.160 4.350 0.000 0.000 0.285 439 T C -0.371 174.439 174.700 0.184 0.000 1.021 439 T CA -0.665 61.479 62.100 0.074 0.000 1.042 439 T CB 0.590 69.457 68.868 -0.002 0.000 1.037 439 T HN 0.474 nan 8.240 nan 0.000 0.481 440 F N -1.480 118.447 119.950 -0.038 0.000 2.711 440 F HA 0.701 5.229 4.527 0.000 0.000 0.313 440 F C -0.834 174.929 175.800 -0.061 0.000 1.141 440 F CA -1.608 56.365 58.000 -0.044 0.000 0.941 440 F CB 1.724 40.706 39.000 -0.031 0.000 1.349 440 F HN 0.722 nan 8.300 nan 0.000 0.464 441 R N 1.308 121.873 120.500 0.108 0.000 2.207 441 R HA 0.378 4.718 4.340 0.000 0.000 0.334 441 R C 0.507 176.898 176.300 0.153 0.000 1.013 441 R CA 0.301 56.401 56.100 -0.000 0.000 0.858 441 R CB 1.465 31.735 30.300 -0.050 0.000 1.094 441 R HN 0.997 nan 8.270 nan 0.000 0.457 442 S N 1.634 117.369 115.700 0.059 0.000 2.562 442 S HA -0.013 4.457 4.470 0.000 0.000 0.221 442 S C 0.653 175.304 174.600 0.085 0.000 0.975 442 S CA 0.369 58.670 58.200 0.170 0.000 0.918 442 S CB 0.297 63.551 63.200 0.090 0.000 0.772 442 S HN 0.577 nan 8.310 nan 0.000 0.531 443 T N 0.967 115.540 114.554 0.031 0.000 2.802 443 T HA 0.397 4.747 4.350 0.000 0.000 0.311 443 T C -0.203 174.492 174.700 -0.009 0.000 1.405 443 T CA -0.358 61.748 62.100 0.011 0.000 1.016 443 T CB 1.246 70.114 68.868 -0.002 0.000 1.352 443 T HN 0.402 nan 8.240 nan 0.000 0.498 444 N N 0.637 119.333 118.700 -0.008 0.000 2.254 444 N HA 0.140 4.880 4.740 0.000 0.000 0.190 444 N C -0.010 175.489 175.510 -0.019 0.000 1.107 444 N CA -0.562 52.479 53.050 -0.016 0.000 0.869 444 N CB 0.393 38.874 38.487 -0.009 0.000 0.983 444 N HN 0.456 nan 8.380 nan 0.000 0.487 445 E N 1.455 121.646 120.200 -0.015 0.000 2.408 445 E HA -0.106 4.244 4.350 0.000 0.000 0.259 445 E C -0.304 176.284 176.600 -0.020 0.000 1.110 445 E CA -0.157 56.235 56.400 -0.013 0.000 0.929 445 E CB 0.713 30.408 29.700 -0.008 0.000 0.971 445 E HN 0.355 nan 8.360 nan 0.000 0.438 446 Q N 1.384 121.177 119.800 -0.012 0.000 2.311 446 Q HA 0.179 4.519 4.340 0.000 0.000 0.272 446 Q C -0.976 175.017 176.000 -0.013 0.000 1.012 446 Q CA 0.144 55.941 55.803 -0.010 0.000 0.891 446 Q CB 0.391 29.131 28.738 0.004 0.000 1.201 446 Q HN 0.382 nan 8.270 nan 0.000 0.391 447 L N 2.426 123.637 121.223 -0.020 0.000 2.319 447 L HA 0.453 4.793 4.340 0.000 0.000 0.267 447 L C 0.019 176.890 176.870 0.001 0.000 1.011 447 L CA -0.920 53.908 54.840 -0.018 0.000 0.818 447 L CB 2.102 44.135 42.059 -0.043 0.000 1.316 447 L HN 0.751 nan 8.230 nan 0.000 0.432 448 S N 0.744 116.450 115.700 0.011 0.000 2.603 448 S HA 0.108 4.578 4.470 0.000 0.000 0.268 448 S C 1.007 175.633 174.600 0.042 0.000 1.317 448 S CA -0.461 57.756 58.200 0.029 0.000 1.012 448 S CB 0.844 64.061 63.200 0.029 0.000 0.926 448 S HN 0.528 nan 8.310 nan 0.000 0.539 449 L N 3.260 124.520 121.223 0.063 0.000 2.043 449 L HA -0.088 4.252 4.340 0.000 0.000 0.212 449 L C 2.211 179.137 176.870 0.095 0.000 1.075 449 L CA 1.950 56.842 54.840 0.087 0.000 0.752 449 L CB -1.162 40.950 42.059 0.088 0.000 0.891 449 L HN 0.891 nan 8.230 nan 0.000 0.432 450 I N -3.869 116.750 120.570 0.081 0.000 2.916 450 I HA -0.104 4.066 4.170 0.000 0.000 0.267 450 I C 2.021 178.196 176.117 0.097 0.000 1.263 450 I CA 1.224 62.582 61.300 0.096 0.000 1.471 450 I CB -0.781 37.262 38.000 0.072 0.000 1.089 450 I HN 0.152 nan 8.210 nan 0.000 0.468 451 A N 1.473 124.329 122.820 0.059 0.000 2.147 451 A HA 0.330 4.650 4.320 0.000 0.000 0.211 451 A C 1.188 178.770 177.584 -0.004 0.000 1.160 451 A CA 0.731 52.783 52.037 0.026 0.000 0.781 451 A CB -0.288 18.710 19.000 -0.004 0.000 0.842 451 A HN 0.388 nan 8.150 nan 0.000 0.475 452 V N -1.784 118.130 119.914 0.000 0.000 3.096 452 V HA 0.678 4.798 4.120 0.000 0.000 0.319 452 V C -0.602 175.414 176.094 -0.130 0.000 1.103 452 V CA -0.600 61.647 62.300 -0.089 0.000 1.016 452 V CB 1.673 33.435 31.823 -0.102 0.000 1.090 452 V HN 0.373 nan 8.190 nan 0.000 0.449 453 D N 1.248 121.434 120.400 -0.357 0.000 2.595 453 D HA 0.568 5.209 4.640 0.000 0.000 0.268 453 D C 0.963 177.221 176.300 -0.069 0.000 1.181 453 D CA -0.122 53.520 54.000 -0.597 0.000 1.085 453 D CB 1.148 41.164 40.800 -1.306 0.000 1.186 453 D HN 0.795 nan 8.370 nan 0.000 0.621 454 A N -0.976 121.879 122.820 0.058 0.000 2.168 454 A HA 0.096 4.416 4.320 0.000 0.000 0.215 454 A C 1.834 179.606 177.584 0.312 0.000 1.152 454 A CA 0.584 52.761 52.037 0.232 0.000 0.716 454 A CB -0.736 18.398 19.000 0.223 0.000 0.794 454 A HN 0.460 nan 8.150 nan 0.000 0.465 455 L N -1.589 119.716 121.223 0.136 0.000 2.857 455 L HA 0.220 4.560 4.340 0.000 0.000 0.249 455 L C 0.675 177.421 176.870 -0.206 0.000 1.172 455 L CA -0.084 54.817 54.840 0.101 0.000 0.980 455 L CB 0.002 42.042 42.059 -0.032 0.000 1.299 455 L HN 0.354 nan 8.230 nan 0.000 0.535 456 N N 0.407 118.878 118.700 -0.383 0.000 2.850 456 N HA -0.169 4.571 4.740 0.000 0.000 0.249 456 N C -0.180 175.111 175.510 -0.365 0.000 1.060 456 N CA 0.422 53.064 53.050 -0.680 0.000 0.825 456 N CB -0.997 36.715 38.487 -1.291 0.000 1.132 456 N HN 0.331 nan 8.380 nan 0.000 0.564 457 N N 0.650 119.192 118.700 -0.264 0.000 2.424 457 N HA 0.227 4.967 4.740 0.000 0.000 0.257 457 N C 0.006 175.361 175.510 -0.258 0.000 1.250 457 N CA 0.278 53.187 53.050 -0.235 0.000 0.946 457 N CB 0.761 39.127 38.487 -0.202 0.000 1.175 457 N HN 0.302 nan 8.380 nan 0.000 0.477 461 I N 6.638 127.273 120.570 0.108 0.000 2.331 461 I HA 0.489 4.659 4.170 0.000 0.000 0.292 461 I C -0.330 175.835 176.117 0.080 0.000 0.998 461 I CA -0.337 61.031 61.300 0.115 0.000 1.267 461 I CB 1.261 39.357 38.000 0.161 0.000 1.386 461 I HN 0.379 nan 8.210 nan 0.000 0.476 462 L N 5.937 127.198 121.223 0.064 0.000 2.346 462 L HA 0.815 5.155 4.340 0.000 0.000 0.274 462 L C -0.134 176.855 176.870 0.198 0.000 1.007 462 L CA -0.689 54.208 54.840 0.094 0.000 0.818 462 L CB 1.955 43.986 42.059 -0.048 0.000 1.284 462 L HN 0.662 nan 8.230 nan 0.000 0.424 463 A N 1.091 124.063 122.820 0.253 0.000 2.365 463 A HA 0.645 4.965 4.320 0.000 0.000 0.318 463 A C -1.414 176.296 177.584 0.210 0.000 1.091 463 A CA -0.390 51.776 52.037 0.216 0.000 0.763 463 A CB 1.019 20.076 19.000 0.095 0.000 1.248 463 A HN 0.829 nan 8.150 nan 0.000 0.442 464 H N 0.825 119.901 119.070 0.010 0.000 3.036 464 H HA 0.518 5.074 4.556 0.000 0.000 0.295 464 H C 0.627 175.906 175.328 -0.082 0.000 1.124 464 H CA 1.013 56.946 56.048 -0.190 0.000 1.507 464 H CB 0.382 29.842 29.762 -0.503 0.000 1.591 464 H HN 1.807 nan 8.280 nan 0.000 0.510 465 G N 3.817 112.417 108.800 -0.333 0.000 2.520 465 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 465 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 465 G C 0.420 175.274 174.900 -0.076 0.000 1.161 465 G CA 0.205 45.184 45.100 -0.203 0.000 0.946 465 G HN 0.681 nan 8.290 nan 0.000 0.565 466 E N -0.278 119.902 120.200 -0.033 0.000 2.569 466 E HA 0.489 4.839 4.350 0.000 0.000 0.205 466 E C 0.134 176.751 176.600 0.028 0.000 1.006 466 E CA -0.424 55.976 56.400 -0.001 0.000 0.985 466 E CB 0.346 30.042 29.700 -0.007 0.000 1.060 466 E HN 0.487 nan 8.360 nan 0.000 0.460 467 I N 2.483 123.084 120.570 0.051 0.000 2.304 467 I HA 0.126 4.297 4.170 0.000 0.000 0.291 467 I C 0.128 176.317 176.117 0.119 0.000 1.018 467 I CA -0.219 61.130 61.300 0.081 0.000 1.260 467 I CB 0.928 38.986 38.000 0.096 0.000 1.390 467 I HN 0.050 nan 8.210 nan 0.000 0.475 468 E N 5.425 125.682 120.200 0.095 0.000 2.214 468 E HA 0.694 5.045 4.350 0.000 0.000 0.274 468 E C -1.108 175.546 176.600 0.090 0.000 0.977 468 E CA -0.801 55.660 56.400 0.102 0.000 0.827 468 E CB 2.697 32.441 29.700 0.073 0.000 1.130 468 E HN 0.237 nan 8.360 nan 0.000 0.394 469 V N 1.585 121.548 119.914 0.082 0.000 2.841 469 V HA 0.309 4.429 4.120 0.000 0.000 0.310 469 V C -0.410 175.708 176.094 0.040 0.000 1.090 469 V CA -0.842 61.486 62.300 0.047 0.000 0.930 469 V CB 2.422 34.248 31.823 0.005 0.000 1.014 469 V HN 0.686 nan 8.190 nan 0.000 0.425 470 T N 3.152 117.736 114.554 0.049 0.000 2.795 470 T HA 0.719 5.069 4.350 0.000 0.000 0.282 470 T C -0.632 174.079 174.700 0.017 0.000 0.980 470 T CA -0.289 61.852 62.100 0.068 0.000 1.012 470 T CB 1.504 70.452 68.868 0.132 0.000 0.936 470 T HN 0.412 nan 8.240 nan 0.000 0.457 471 V N 5.093 124.997 119.914 -0.016 0.000 3.049 471 V HA 0.480 4.601 4.120 0.000 0.000 0.309 471 V C -2.445 173.614 176.094 -0.057 0.000 1.148 471 V CA -2.455 59.825 62.300 -0.034 0.000 0.990 471 V CB 2.734 34.529 31.823 -0.048 0.000 1.039 471 V HN 0.642 nan 8.190 nan 0.000 0.430 472 P HA 0.183 nan 4.420 nan 0.000 0.271 472 P C 0.761 178.056 177.300 -0.008 0.000 1.216 472 P CA -0.083 62.987 63.100 -0.050 0.000 0.771 472 P CB 0.497 32.185 31.700 -0.020 0.000 0.864 473 I N 2.841 123.394 120.570 -0.029 0.000 2.335 473 I HA -0.207 3.963 4.170 0.000 0.000 0.251 473 I C 1.825 178.088 176.117 0.243 0.000 1.129 473 I CA 1.905 63.238 61.300 0.055 0.000 1.402 473 I CB -1.276 36.650 38.000 -0.124 0.000 1.069 473 I HN 0.335 nan 8.210 nan 0.000 0.424 474 S N -1.858 113.945 115.700 0.172 0.000 2.500 474 S HA -0.124 4.347 4.470 0.000 0.000 0.239 474 S C 1.833 176.546 174.600 0.189 0.000 0.989 474 S CA 1.403 59.735 58.200 0.219 0.000 0.951 474 S CB -0.699 62.579 63.200 0.129 0.000 0.759 474 S HN 0.401 nan 8.310 nan 0.000 0.523 475 T N 1.801 116.448 114.554 0.155 0.000 3.081 475 T HA 0.328 4.678 4.350 0.000 0.000 0.255 475 T C 0.572 175.393 174.700 0.202 0.000 1.113 475 T CA -0.212 61.970 62.100 0.136 0.000 1.082 475 T CB -0.281 68.632 68.868 0.075 0.000 0.939 475 T HN 0.291 nan 8.240 nan 0.000 0.506 476 I N 3.267 123.966 120.570 0.215 0.000 2.752 476 I HA 0.145 4.315 4.170 0.000 0.000 0.287 476 I C 0.035 176.281 176.117 0.215 0.000 1.188 476 I CA 0.058 61.468 61.300 0.184 0.000 1.427 476 I CB -0.450 37.695 38.000 0.243 0.000 1.365 476 I HN 0.364 nan 8.210 nan 0.000 0.585 477 Y N 3.459 123.717 120.300 -0.069 0.000 2.597 477 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 477 Y C -1.363 174.450 175.900 -0.145 0.000 1.097 477 Y CA -1.225 56.743 58.100 -0.219 0.000 1.037 477 Y CB 1.311 39.482 38.460 -0.481 0.000 1.305 477 Y HN 0.121 nan 8.280 nan 0.000 0.463 478 V N 1.636 121.525 119.914 -0.042 0.000 2.686 478 V HA 0.787 4.908 4.120 0.000 0.000 0.306 478 V C -0.062 176.178 176.094 0.244 0.000 1.065 478 V CA -0.827 61.468 62.300 -0.009 0.000 0.894 478 V CB 1.359 33.108 31.823 -0.124 0.000 1.004 478 V HN 1.163 nan 8.190 nan 0.000 0.424 479 A N 5.545 128.500 122.820 0.226 0.000 2.477 479 A HA 0.547 4.867 4.320 0.000 0.000 0.246 479 A C -1.356 176.271 177.584 0.072 0.000 1.078 479 A CA -0.954 51.222 52.037 0.231 0.000 0.770 479 A CB 0.158 19.259 19.000 0.169 0.000 1.011 479 A HN 0.717 nan 8.150 nan 0.000 0.494 480 P HA -0.208 nan 4.420 nan 0.000 0.217 480 P C 1.559 178.830 177.300 -0.050 0.000 1.151 480 P CA 2.073 65.232 63.100 0.098 0.000 0.849 480 P CB -0.305 31.508 31.700 0.189 0.000 0.787 481 V N -3.035 116.861 119.914 -0.029 0.000 2.594 481 V HA -0.169 3.951 4.120 0.000 0.000 0.253 481 V C 1.876 177.944 176.094 -0.044 0.000 1.069 481 V CA 1.909 64.188 62.300 -0.034 0.000 1.082 481 V CB -1.393 30.422 31.823 -0.013 0.000 0.680 481 V HN 0.073 nan 8.190 nan 0.000 0.469 482 N N 0.422 119.089 118.700 -0.055 0.000 2.333 482 N HA 0.090 4.830 4.740 0.000 0.000 0.178 482 N C 1.804 177.216 175.510 -0.163 0.000 1.018 482 N CA 1.385 54.414 53.050 -0.034 0.000 0.882 482 N CB -0.071 38.425 38.487 0.015 0.000 0.984 482 N HN 0.398 nan 8.380 nan 0.000 0.434 483 I N 2.365 122.663 120.570 -0.455 0.000 2.454 483 I HA -0.211 3.959 4.170 0.000 0.000 0.254 483 I C 2.236 178.112 176.117 -0.402 0.000 1.156 483 I CA 0.855 61.643 61.300 -0.853 0.000 1.433 483 I CB -0.561 36.767 38.000 -1.120 0.000 1.082 483 I HN 0.263 nan 8.210 nan 0.000 0.432 484 R N 0.614 120.994 120.500 -0.200 0.000 2.237 484 R HA -0.077 4.263 4.340 0.000 0.000 0.219 484 R C 1.423 177.716 176.300 -0.011 0.000 1.080 484 R CA 0.770 56.814 56.100 -0.092 0.000 0.995 484 R CB -0.246 30.017 30.300 -0.063 0.000 0.875 484 R HN 0.159 nan 8.270 nan 0.000 0.462 485 R N 0.328 120.859 120.500 0.052 0.000 2.393 485 R HA 0.162 4.502 4.340 0.000 0.000 0.244 485 R C -0.532 175.895 176.300 0.213 0.000 0.920 485 R CA -0.210 55.957 56.100 0.111 0.000 1.076 485 R CB 0.043 30.391 30.300 0.080 0.000 1.119 485 R HN 0.092 nan 8.270 nan 0.000 0.524 486 F N 2.838 122.725 119.950 -0.105 0.000 2.494 486 F HA 0.094 4.621 4.527 0.000 0.000 0.369 486 F C 0.959 176.697 175.800 -0.104 0.000 1.098 486 F CA -0.107 57.818 58.000 -0.125 0.000 1.154 486 F CB 0.250 39.153 39.000 -0.161 0.000 1.103 486 F HN -0.249 nan 8.300 nan 0.000 0.549 487 Q N 1.244 121.051 119.800 0.011 0.000 2.214 487 Q HA 0.466 4.807 4.340 0.000 0.000 0.251 487 Q C 1.137 177.124 176.000 -0.021 0.000 0.936 487 Q CA -0.005 55.801 55.803 0.005 0.000 0.894 487 Q CB 1.550 30.285 28.738 -0.006 0.000 1.252 487 Q HN 0.879 nan 8.270 nan 0.000 0.448 488 G N 1.547 110.364 108.800 0.029 0.000 2.168 488 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 488 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 488 G C 0.668 175.624 174.900 0.094 0.000 0.997 488 G CA 0.688 45.833 45.100 0.075 0.000 0.708 488 G HN 0.438 nan 8.290 nan 0.000 0.520 489 R N 0.302 120.830 120.500 0.047 0.000 2.472 489 R HA 0.248 4.588 4.340 0.000 0.000 0.279 489 R C 0.480 176.864 176.300 0.141 0.000 0.953 489 R CA -0.263 55.878 56.100 0.068 0.000 1.088 489 R CB 0.202 30.517 30.300 0.024 0.000 1.197 489 R HN 0.414 nan 8.270 nan 0.000 0.536 490 D N 0.450 120.925 120.400 0.124 0.000 2.357 490 D HA 0.043 4.683 4.640 0.000 0.000 0.242 490 D C 0.191 176.559 176.300 0.113 0.000 1.153 490 D CA -0.057 54.003 54.000 0.100 0.000 0.918 490 D CB 0.817 41.668 40.800 0.085 0.000 1.181 490 D HN 0.012 nan 8.370 nan 0.000 0.435 491 L N 1.313 122.569 121.223 0.056 0.000 2.578 491 L HA -0.040 4.300 4.340 0.000 0.000 0.279 491 L C 1.116 178.029 176.870 0.071 0.000 1.227 491 L CA 0.116 54.972 54.840 0.027 0.000 0.900 491 L CB -0.276 41.728 42.059 -0.091 0.000 1.144 491 L HN 0.295 nan 8.230 nan 0.000 0.496 492 S N 2.087 117.834 115.700 0.078 0.000 2.610 492 S HA 0.232 4.702 4.470 0.000 0.000 0.273 492 S C 0.818 175.489 174.600 0.117 0.000 1.274 492 S CA -0.767 57.498 58.200 0.110 0.000 1.023 492 S CB 1.093 64.347 63.200 0.089 0.000 0.962 492 S HN 0.528 nan 8.310 nan 0.000 0.523 493 F N 3.036 123.003 119.950 0.027 0.000 2.085 493 F HA -0.238 4.289 4.527 0.000 0.000 0.299 493 F C 2.731 178.540 175.800 0.014 0.000 1.096 493 F CA 2.500 60.516 58.000 0.026 0.000 1.227 493 F CB -1.011 38.003 39.000 0.024 0.000 0.983 493 F HN 0.800 nan 8.300 nan 0.000 0.482 494 S N -1.436 114.323 115.700 0.097 0.000 2.402 494 S HA -0.175 4.295 4.470 0.000 0.000 0.233 494 S C 1.069 175.601 174.600 -0.113 0.000 1.030 494 S CA 1.196 59.383 58.200 -0.021 0.000 1.003 494 S CB -1.744 61.470 63.200 0.022 0.000 0.813 494 S HN 0.360 nan 8.310 nan 0.000 0.477 495 T N 3.520 118.015 114.554 -0.097 0.000 2.784 495 T HA 0.521 4.871 4.350 0.000 0.000 0.291 495 T C -0.344 174.265 174.700 -0.151 0.000 0.942 495 T CA -0.017 62.019 62.100 -0.108 0.000 1.161 495 T CB -0.041 68.786 68.868 -0.069 0.000 0.885 495 T HN 0.630 nan 8.240 nan 0.000 0.534 496 L N 2.600 123.742 121.223 -0.135 0.000 5.404 496 L HA 0.256 4.596 4.340 0.000 0.000 0.242 496 L C -1.661 175.141 176.870 -0.112 0.000 1.168 496 L CA -0.629 54.118 54.840 -0.156 0.000 0.962 496 L CB 0.173 42.036 42.059 -0.326 0.000 1.651 496 L HN 0.758 nan 8.230 nan 0.000 0.408 497 K N 4.090 124.452 120.400 -0.063 0.000 6.307 497 K HA 0.068 4.389 4.320 0.000 0.000 0.970 497 K C -1.935 174.660 176.600 -0.009 0.000 1.034 497 K CA -0.465 55.806 56.287 -0.027 0.000 0.884 497 K CB 0.177 32.671 32.500 -0.009 0.000 2.279 497 K HN 0.709 nan 8.250 nan 0.000 0.343 501 F N 3.505 123.462 119.950 0.011 0.000 2.515 501 F HA 0.211 4.738 4.527 0.000 0.000 0.353 501 F C 0.155 175.961 175.800 0.009 0.000 1.213 501 F CA -0.577 57.427 58.000 0.008 0.000 1.194 501 F CB -0.187 38.817 39.000 0.006 0.000 1.488 501 F HN 0.360 nan 8.300 nan 0.000 0.619 502 E N 3.584 124.048 120.200 0.441 0.000 2.366 502 E HA -0.056 4.294 4.350 0.000 0.000 0.266 502 E C -0.359 176.360 176.600 0.198 0.000 1.015 502 E CA -0.081 56.451 56.400 0.219 0.000 0.906 502 E CB 0.499 30.292 29.700 0.154 0.000 0.979 502 E HN 0.544 nan 8.360 nan 0.000 0.443 503 E N 3.353 123.551 120.200 -0.002 0.000 2.238 503 E HA 0.021 4.371 4.350 0.000 0.000 0.264 503 E C 0.135 176.751 176.600 0.027 0.000 1.136 503 E CA 0.666 57.034 56.400 -0.053 0.000 0.929 503 E CB -0.175 29.462 29.700 -0.106 0.000 1.010 503 E HN 0.667 nan 8.360 nan 0.000 0.440 504 T N 1.536 116.132 114.554 0.071 0.000 13.498 504 T HA -0.294 4.056 4.350 0.000 0.000 0.418 504 T C 0.667 175.411 174.700 0.075 0.000 1.449 504 T CA 1.809 63.949 62.100 0.066 0.000 2.365 504 T CB -1.550 67.336 68.868 0.031 0.000 2.783 504 T HN 0.700 nan 8.240 nan 0.000 0.534 505 S N 0.000 115.738 115.700 0.063 0.000 2.498 505 S HA 0.000 4.470 4.470 0.000 0.000 0.327 505 S CA 0.000 58.237 58.200 0.062 0.000 1.107 505 S CB 0.000 63.229 63.200 0.048 0.000 0.593 505 S HN 0.000 nan 8.310 nan 0.000 0.517