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_B DATA FIRST_RESID 359 DATA SEQUENCE RRSFKNRVLA FFKGYPSFYY PATLVAPVHS AVTSSIXYKV QFDDATXSTV DATA SEQUENCE NSNQIKRFFL KKGDVVQSTR LGKIKHTVVK TFRSTNEQLS LIAVDALNND DATA SEQUENCE XVILAHGEIE VTVPISTIYV APVNIRRFQG RDLSFSTLKD 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 359 R HA 0.000 nan 4.340 nan 0.000 0.208 359 R C 0.000 176.299 176.300 -0.001 0.000 0.893 359 R CA 0.000 56.103 56.100 0.005 0.000 0.921 359 R CB 0.000 30.305 30.300 0.009 0.000 0.687 360 R N 0.887 121.388 120.500 0.000 0.000 2.607 360 R HA 0.473 4.813 4.340 -0.001 0.000 0.261 360 R C -0.364 175.924 176.300 -0.021 0.000 1.051 360 R CA -0.337 55.753 56.100 -0.017 0.000 1.110 360 R CB 1.305 31.593 30.300 -0.020 0.000 1.158 360 R HN 0.395 nan 8.270 nan 0.000 0.543 361 S N 0.496 116.149 115.700 -0.078 0.000 2.579 361 S HA -0.015 4.454 4.470 -0.001 0.000 0.275 361 S C 1.337 175.869 174.600 -0.114 0.000 1.345 361 S CA -0.324 57.781 58.200 -0.159 0.000 1.031 361 S CB 0.165 63.177 63.200 -0.314 0.000 0.892 361 S HN 0.526 nan 8.310 nan 0.000 0.529 362 F N 2.103 122.062 119.950 0.014 0.000 2.287 362 F HA 0.009 4.535 4.527 -0.001 0.000 0.301 362 F C 1.754 177.574 175.800 0.034 0.000 1.069 362 F CA 1.055 59.066 58.000 0.018 0.000 1.372 362 F CB -0.499 38.498 39.000 -0.005 0.000 1.056 362 F HN 0.518 nan 8.300 nan 0.000 0.523 363 K N 0.552 120.686 120.400 -0.443 0.000 2.365 363 K HA -0.058 4.262 4.320 -0.001 0.000 0.199 363 K C 0.675 177.267 176.600 -0.014 0.000 1.045 363 K CA 0.993 57.147 56.287 -0.222 0.000 0.962 363 K CB -0.440 31.841 32.500 -0.366 0.000 0.759 363 K HN 0.344 nan 8.250 nan 0.000 0.469 364 N N 0.665 119.356 118.700 -0.015 0.000 2.461 364 N HA -0.019 4.720 4.740 -0.001 0.000 0.188 364 N C -0.165 175.406 175.510 0.101 0.000 1.134 364 N CA 0.271 53.342 53.050 0.035 0.000 0.878 364 N CB 0.208 38.693 38.487 -0.003 0.000 0.972 364 N HN -0.053 nan 8.380 nan 0.000 0.456 365 R N 1.033 121.639 120.500 0.175 0.000 2.389 365 R HA 0.227 4.567 4.340 -0.001 0.000 0.295 365 R C 0.051 176.538 176.300 0.313 0.000 1.075 365 R CA -0.202 56.055 56.100 0.261 0.000 1.005 365 R CB 0.425 30.939 30.300 0.356 0.000 0.987 365 R HN -0.031 nan 8.270 nan 0.000 0.452 366 V N 0.297 120.349 119.914 0.230 0.000 3.126 366 V HA 0.617 4.737 4.120 -0.001 0.000 0.314 366 V C -0.218 175.886 176.094 0.018 0.000 1.138 366 V CA -1.247 61.146 62.300 0.155 0.000 1.034 366 V CB 2.278 34.133 31.823 0.054 0.000 1.075 366 V HN 0.512 nan 8.190 nan 0.000 0.442 367 L N 2.128 123.340 121.223 -0.019 0.000 2.287 367 L HA 0.873 5.212 4.340 -0.001 0.000 0.287 367 L C 0.123 177.110 176.870 0.194 0.000 1.022 367 L CA -0.471 54.345 54.840 -0.041 0.000 0.814 367 L CB 1.472 43.459 42.059 -0.119 0.000 1.217 367 L HN 1.026 nan 8.230 nan 0.000 0.420 368 A N 3.259 126.214 122.820 0.226 0.000 2.371 368 A HA 0.555 4.874 4.320 -0.001 0.000 0.311 368 A C -0.926 176.702 177.584 0.073 0.000 1.068 368 A CA -0.537 51.612 52.037 0.187 0.000 0.744 368 A CB 1.050 20.108 19.000 0.096 0.000 1.239 368 A HN 0.517 nan 8.150 nan 0.000 0.435 369 F N 2.326 121.937 119.950 -0.564 0.000 2.612 369 F HA 0.313 4.840 4.527 -0.001 0.000 0.389 369 F C -0.372 175.454 175.800 0.044 0.000 1.055 369 F CA 0.182 57.821 58.000 -0.603 0.000 1.232 369 F CB 0.048 38.732 39.000 -0.527 0.000 1.044 369 F HN 0.444 nan 8.300 nan 0.000 0.560 370 F N 7.140 126.609 119.950 -0.802 0.000 2.415 370 F HA 0.371 4.897 4.527 -0.001 0.000 0.348 370 F C 0.591 175.851 175.800 -0.899 0.000 1.119 370 F CA -1.062 56.516 58.000 -0.703 0.000 1.069 370 F CB 1.164 39.837 39.000 -0.546 0.000 1.124 370 F HN 0.548 nan 8.300 nan 0.000 0.472 371 K N 3.532 123.285 120.400 -1.078 0.000 2.459 371 K HA 0.183 4.502 4.320 -0.001 0.000 0.193 371 K C 1.224 177.283 176.600 -0.902 0.000 1.030 371 K CA 0.344 56.161 56.287 -0.782 0.000 1.026 371 K CB 0.112 32.414 32.500 -0.329 0.000 0.809 371 K HN 0.818 nan 8.250 nan 0.000 0.504 372 G N 0.035 107.803 108.800 -1.719 0.000 2.531 372 G HA2 0.031 3.990 3.960 -0.001 0.000 0.253 372 G HA3 0.031 3.990 3.960 -0.001 0.000 0.253 372 G C -1.249 173.357 174.900 -0.491 0.000 1.439 372 G CA -0.330 44.142 45.100 -1.048 0.000 1.056 372 G HN 0.131 nan 8.290 nan 0.000 0.555 373 Y N 1.334 121.516 120.300 -0.196 0.000 2.341 373 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 373 Y C -1.887 173.972 175.900 -0.067 0.000 1.014 373 Y CA -2.037 55.981 58.100 -0.137 0.000 1.111 373 Y CB 1.625 40.009 38.460 -0.127 0.000 1.194 373 Y HN 0.305 nan 8.280 nan 0.000 0.462 374 P HA 0.259 nan 4.420 nan 0.000 0.281 374 P C -0.966 175.857 177.300 -0.794 0.000 1.249 374 P CA -0.568 61.764 63.100 -1.279 0.000 0.810 374 P CB 1.278 31.935 31.700 -1.739 0.000 1.008 375 S N 1.437 116.723 115.700 -0.690 0.000 4.087 375 S HA 0.284 4.753 4.470 -0.001 0.000 0.213 375 S C -0.195 174.234 174.600 -0.285 0.000 1.415 375 S CA -0.198 57.696 58.200 -0.510 0.000 0.893 375 S CB -1.323 61.664 63.200 -0.354 0.000 1.529 375 S HN 0.210 nan 8.310 nan 0.000 0.457 376 F N 0.418 120.295 119.950 -0.121 0.000 2.450 376 F HA 0.543 5.070 4.527 -0.000 0.000 0.361 376 F C 0.135 175.771 175.800 -0.272 0.000 1.092 376 F CA -2.044 55.862 58.000 -0.157 0.000 1.105 376 F CB 0.189 38.990 39.000 -0.333 0.000 1.458 376 F HN 0.154 nan 8.300 nan 0.000 0.496 377 Y N -0.278 119.939 120.300 -0.140 0.000 2.330 377 Y HA 0.482 5.032 4.550 -0.000 0.000 0.336 377 Y C -0.885 174.808 175.900 -0.345 0.000 1.036 377 Y CA -0.906 57.123 58.100 -0.119 0.000 1.125 377 Y CB 0.615 39.020 38.460 -0.091 0.000 1.194 377 Y HN 0.243 nan 8.280 nan 0.000 0.469 378 Y N 2.500 122.919 120.300 0.198 0.000 2.570 378 Y HA 0.508 5.058 4.550 -0.000 0.000 0.345 378 Y C -2.422 173.521 175.900 0.072 0.000 1.014 378 Y CA -3.158 55.007 58.100 0.109 0.000 1.063 378 Y CB 1.457 39.904 38.460 -0.022 0.000 1.272 378 Y HN 0.421 nan 8.280 nan 0.000 0.477 379 P HA 0.303 nan 4.420 nan 0.000 0.268 379 P C -1.029 176.350 177.300 0.132 0.000 1.204 379 P CA 0.316 63.402 63.100 -0.022 0.000 0.768 379 P CB 0.673 32.461 31.700 0.146 0.000 0.842 380 A N 2.446 125.285 122.820 0.032 0.000 2.588 380 A HA 0.775 5.095 4.320 -0.001 0.000 0.290 380 A C -1.013 176.559 177.584 -0.019 0.000 1.136 380 A CA -0.422 51.555 52.037 -0.099 0.000 0.681 380 A CB 0.963 19.663 19.000 -0.500 0.000 1.282 380 A HN 0.354 nan 8.150 nan 0.000 0.421 381 T N 1.349 115.866 114.554 -0.062 0.000 2.797 381 T HA 0.486 4.836 4.350 -0.001 0.000 0.279 381 T C -0.361 174.314 174.700 -0.042 0.000 0.991 381 T CA -0.253 61.843 62.100 -0.007 0.000 0.979 381 T CB 0.984 69.856 68.868 0.007 0.000 0.943 381 T HN 0.532 nan 8.240 nan 0.000 0.444 382 L N 5.048 126.265 121.223 -0.010 0.000 2.342 382 L HA 0.203 4.543 4.340 -0.001 0.000 0.285 382 L C 1.057 177.922 176.870 -0.008 0.000 1.095 382 L CA -0.150 54.686 54.840 -0.007 0.000 0.843 382 L CB 0.367 42.432 42.059 0.009 0.000 1.201 382 L HN 0.572 nan 8.230 nan 0.000 0.445 383 V N 5.116 125.023 119.914 -0.011 0.000 2.346 383 V HA 0.112 4.232 4.120 -0.001 0.000 0.244 383 V C 0.795 176.881 176.094 -0.013 0.000 1.037 383 V CA 1.334 63.625 62.300 -0.014 0.000 1.029 383 V CB -0.077 31.736 31.823 -0.018 0.000 0.663 383 V HN 0.856 nan 8.190 nan 0.000 0.454 384 A N -0.668 122.153 122.820 0.002 0.000 2.555 384 A HA 0.687 5.007 4.320 -0.001 0.000 0.297 384 A C -3.201 174.387 177.584 0.007 0.000 1.060 384 A CA -1.064 50.965 52.037 -0.013 0.000 0.710 384 A CB 1.178 20.159 19.000 -0.033 0.000 1.282 384 A HN 0.097 nan 8.150 nan 0.000 0.399 385 P HA 0.395 nan 4.420 nan 0.000 0.275 385 P C -0.429 176.700 177.300 -0.285 0.000 1.228 385 P CA -0.202 62.862 63.100 -0.060 0.000 0.786 385 P CB 1.295 33.008 31.700 0.022 0.000 0.927 386 V N 3.421 123.093 119.914 -0.402 0.000 2.531 386 V HA 0.477 4.597 4.120 -0.001 0.000 0.301 386 V C -0.828 174.996 176.094 -0.449 0.000 1.034 386 V CA -0.603 61.358 62.300 -0.564 0.000 0.865 386 V CB 0.963 32.574 31.823 -0.353 0.000 0.995 386 V HN 0.653 nan 8.190 nan 0.000 0.424 387 H N 3.122 122.150 119.070 -0.071 0.000 2.459 387 H HA 0.690 5.246 4.556 -0.001 0.000 0.332 387 H C 0.362 175.667 175.328 -0.038 0.000 1.094 387 H CA -0.063 55.954 56.048 -0.053 0.000 1.224 387 H CB 1.472 31.216 29.762 -0.031 0.000 1.449 387 H HN 0.876 nan 8.280 nan 0.000 0.484 388 S N 0.397 116.141 115.700 0.074 0.000 3.448 388 S HA -0.238 4.232 4.470 -0.001 0.000 0.704 388 S C 1.051 175.684 174.600 0.056 0.000 2.352 388 S CA 0.585 58.821 58.200 0.060 0.000 2.452 388 S CB -0.437 62.799 63.200 0.061 0.000 0.315 388 S HN 0.997 nan 8.310 nan 0.000 1.437 389 A N 0.276 123.117 122.820 0.034 0.000 2.415 389 A HA 0.406 4.726 4.320 -0.001 0.000 0.248 389 A C 1.077 178.668 177.584 0.013 0.000 1.299 389 A CA 0.579 52.629 52.037 0.021 0.000 0.899 389 A CB 0.070 19.079 19.000 0.015 0.000 0.997 389 A HN 1.153 nan 8.150 nan 0.000 0.506 390 V N 0.311 120.231 119.914 0.011 0.000 3.488 390 V HA 0.198 4.318 4.120 -0.001 0.000 0.286 390 V C 0.563 176.658 176.094 0.001 0.000 1.206 390 V CA 1.857 64.159 62.300 0.004 0.000 1.238 390 V CB -1.700 30.123 31.823 0.000 0.000 1.004 390 V HN 0.775 nan 8.190 nan 0.000 0.445 391 T N -2.403 112.153 114.554 0.003 0.000 2.640 391 T HA 0.045 4.395 4.350 -0.001 0.000 0.229 391 T C 0.209 174.913 174.700 0.006 0.000 2.259 391 T CA 0.348 62.449 62.100 0.002 0.000 0.968 391 T CB 0.400 69.266 68.868 -0.005 0.000 2.393 391 T HN 0.136 nan 8.240 nan 0.000 0.353 392 S N -0.483 115.221 115.700 0.006 0.000 3.334 392 S HA 0.547 5.017 4.470 -0.001 0.000 0.224 392 S C 0.371 174.978 174.600 0.012 0.000 0.959 392 S CA 1.445 59.652 58.200 0.012 0.000 0.815 392 S CB -0.196 63.012 63.200 0.013 0.000 0.861 392 S HN 1.534 nan 8.310 nan 0.000 0.596 393 S N 0.720 116.424 115.700 0.007 0.000 3.600 393 S HA -0.202 4.268 4.470 -0.001 0.000 0.857 393 S C -0.433 174.148 174.600 -0.032 0.000 1.227 393 S CA 0.735 58.931 58.200 -0.007 0.000 0.840 393 S CB -0.467 62.726 63.200 -0.013 0.000 0.781 393 S HN 0.492 nan 8.310 nan 0.000 0.284 397 K N 2.762 123.222 120.400 0.101 0.000 2.227 397 K HA 0.749 5.068 4.320 -0.001 0.000 0.280 397 K C -1.503 175.110 176.600 0.021 0.000 1.041 397 K CA -0.472 55.837 56.287 0.038 0.000 0.905 397 K CB 1.269 33.767 32.500 -0.004 0.000 1.068 397 K HN 0.552 nan 8.250 nan 0.000 0.470 398 V N 4.151 124.043 119.914 -0.038 0.000 2.709 398 V HA 0.254 4.374 4.120 -0.001 0.000 0.308 398 V C -1.065 174.891 176.094 -0.229 0.000 1.062 398 V CA -0.728 61.479 62.300 -0.155 0.000 0.901 398 V CB 2.129 33.830 31.823 -0.203 0.000 1.003 398 V HN 0.821 nan 8.190 nan 0.000 0.425 399 Q N 3.360 123.006 119.800 -0.257 0.000 2.331 399 Q HA 0.578 4.918 4.340 -0.001 0.000 0.267 399 Q C -1.538 174.292 176.000 -0.283 0.000 1.006 399 Q CA -0.455 55.232 55.803 -0.192 0.000 0.818 399 Q CB 1.667 30.366 28.738 -0.065 0.000 1.276 399 Q HN 0.615 nan 8.270 nan 0.000 0.450 400 F N 1.072 121.034 119.950 0.021 0.000 2.362 400 F HA 0.176 4.702 4.527 -0.001 0.000 0.311 400 F C 1.280 177.062 175.800 -0.029 0.000 1.161 400 F CA -0.357 57.632 58.000 -0.018 0.000 1.085 400 F CB 0.751 39.694 39.000 -0.095 0.000 1.311 400 F HN 0.618 nan 8.300 nan 0.000 0.524 401 D N -0.272 120.224 120.400 0.161 0.000 2.234 401 D HA -0.009 4.630 4.640 -0.001 0.000 0.205 401 D C -0.479 175.847 176.300 0.043 0.000 0.962 401 D CA 1.419 55.468 54.000 0.082 0.000 0.855 401 D CB -0.009 40.840 40.800 0.082 0.000 0.951 401 D HN 0.499 nan 8.370 nan 0.000 0.500 402 D N -2.285 118.126 120.400 0.018 0.000 2.130 402 D HA 0.303 4.943 4.640 -0.001 0.000 0.134 402 D C -1.169 175.116 176.300 -0.024 0.000 1.051 402 D CA -0.074 53.941 54.000 0.025 0.000 1.052 402 D CB 0.222 41.038 40.800 0.026 0.000 3.248 402 D HN -0.087 nan 8.370 nan 0.000 0.561 403 A N 2.830 125.649 122.820 -0.001 0.000 2.569 403 A HA 0.652 4.972 4.320 -0.001 0.000 0.284 403 A C 0.361 178.012 177.584 0.113 0.000 0.948 403 A CA 0.675 52.715 52.037 0.004 0.000 1.007 403 A CB 0.646 19.594 19.000 -0.086 0.000 1.232 403 A HN 0.656 nan 8.150 nan 0.000 0.530 407 T N 2.255 116.862 114.554 0.089 0.000 2.934 407 T HA 0.538 4.888 4.350 -0.001 0.000 0.306 407 T C -0.161 174.601 174.700 0.103 0.000 1.042 407 T CA 0.326 62.472 62.100 0.077 0.000 1.145 407 T CB 0.651 69.537 68.868 0.029 0.000 0.982 407 T HN 0.809 nan 8.240 nan 0.000 0.544 408 V N 3.886 123.877 119.914 0.129 0.000 3.078 408 V HA 0.427 4.547 4.120 -0.001 0.000 0.311 408 V C 0.319 176.520 176.094 0.179 0.000 1.138 408 V CA -1.243 61.160 62.300 0.172 0.000 1.007 408 V CB 2.371 34.321 31.823 0.211 0.000 1.045 408 V HN 1.120 nan 8.190 nan 0.000 0.432 409 N N 0.747 119.539 118.700 0.154 0.000 2.444 409 N HA 0.075 4.814 4.740 -0.001 0.000 0.255 409 N C 1.441 177.107 175.510 0.260 0.000 1.255 409 N CA 0.677 53.810 53.050 0.139 0.000 0.933 409 N CB 1.014 39.547 38.487 0.075 0.000 1.143 409 N HN 0.794 nan 8.380 nan 0.000 0.453 410 S N 1.486 117.336 115.700 0.249 0.000 2.400 410 S HA -0.186 4.284 4.470 -0.001 0.000 0.232 410 S C 1.041 175.753 174.600 0.187 0.000 1.025 410 S CA 1.589 59.985 58.200 0.328 0.000 0.993 410 S CB -0.419 62.916 63.200 0.224 0.000 0.808 410 S HN 0.628 nan 8.310 nan 0.000 0.478 411 N N 0.359 119.130 118.700 0.119 0.000 2.461 411 N HA 0.140 4.880 4.740 -0.001 0.000 0.188 411 N C 0.748 176.321 175.510 0.105 0.000 1.134 411 N CA 0.229 53.324 53.050 0.075 0.000 0.878 411 N CB 0.115 38.616 38.487 0.023 0.000 0.972 411 N HN 0.555 nan 8.380 nan 0.000 0.456 412 Q N 0.567 120.456 119.800 0.148 0.000 2.129 412 Q HA 0.371 4.711 4.340 -0.001 0.000 0.274 412 Q C -1.117 175.037 176.000 0.256 0.000 0.854 412 Q CA -0.024 55.885 55.803 0.178 0.000 1.123 412 Q CB 1.200 29.988 28.738 0.084 0.000 1.226 412 Q HN 0.258 nan 8.270 nan 0.000 0.454 413 I N 0.032 120.764 120.570 0.270 0.000 2.785 413 I HA 0.385 4.554 4.170 -0.001 0.000 0.293 413 I C -1.929 174.248 176.117 0.100 0.000 1.446 413 I CA -0.597 60.806 61.300 0.173 0.000 1.028 413 I CB 1.570 39.577 38.000 0.011 0.000 1.349 413 I HN -0.161 nan 8.210 nan 0.000 0.438 414 K N 6.129 126.582 120.400 0.087 0.000 2.477 414 K HA 0.535 4.854 4.320 -0.001 0.000 0.255 414 K C -1.175 175.470 176.600 0.075 0.000 0.952 414 K CA -0.988 55.323 56.287 0.039 0.000 0.826 414 K CB 2.495 34.993 32.500 -0.003 0.000 1.331 414 K HN 0.598 nan 8.250 nan 0.000 0.437 415 R N 0.854 121.410 120.500 0.093 0.000 2.489 415 R HA 0.087 4.427 4.340 -0.001 0.000 0.287 415 R C 0.153 176.624 176.300 0.284 0.000 1.053 415 R CA -0.231 55.999 56.100 0.216 0.000 1.036 415 R CB 0.093 30.588 30.300 0.326 0.000 0.966 415 R HN 0.339 nan 8.270 nan 0.000 0.432 416 F N 6.444 126.514 119.950 0.200 0.000 2.685 416 F HA 0.095 4.622 4.527 -0.001 0.000 0.349 416 F C -0.824 175.174 175.800 0.330 0.000 1.294 416 F CA -1.255 56.871 58.000 0.209 0.000 1.201 416 F CB -0.964 38.149 39.000 0.187 0.000 1.615 416 F HN 0.367 nan 8.300 nan 0.000 0.674 417 F N 3.686 123.872 119.950 0.393 0.000 2.573 417 F HA 0.610 5.137 4.527 -0.001 0.000 0.316 417 F C -1.888 173.996 175.800 0.140 0.000 1.148 417 F CA -1.595 56.496 58.000 0.152 0.000 0.940 417 F CB 0.418 39.451 39.000 0.054 0.000 1.214 417 F HN -0.085 nan 8.300 nan 0.000 0.448 418 L N 4.429 125.766 121.223 0.191 0.000 2.357 418 L HA 0.587 4.927 4.340 -0.001 0.000 0.273 418 L C -0.046 176.826 176.870 0.003 0.000 1.080 418 L CA -0.789 54.079 54.840 0.047 0.000 0.803 418 L CB 1.608 43.734 42.059 0.111 0.000 1.174 418 L HN 0.689 nan 8.230 nan 0.000 0.443 419 K N 1.568 121.887 120.400 -0.135 0.000 2.385 419 K HA 0.330 4.650 4.320 -0.001 0.000 0.248 419 K C -0.940 175.600 176.600 -0.100 0.000 0.955 419 K CA -1.148 55.084 56.287 -0.091 0.000 0.816 419 K CB 2.568 34.982 32.500 -0.144 0.000 1.250 419 K HN 0.353 nan 8.250 nan 0.000 0.434 420 K N 0.095 120.466 120.400 -0.048 0.000 2.550 420 K HA -0.076 4.244 4.320 -0.001 0.000 0.280 420 K C 0.885 177.444 176.600 -0.068 0.000 0.987 420 K CA 1.921 58.186 56.287 -0.038 0.000 1.048 420 K CB -0.029 32.460 32.500 -0.018 0.000 0.879 420 K HN 0.786 nan 8.250 nan 0.000 0.491 421 G N 2.971 111.739 108.800 -0.053 0.000 2.358 421 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.224 421 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.224 421 G C -0.486 174.365 174.900 -0.082 0.000 1.073 421 G CA 0.089 45.151 45.100 -0.062 0.000 0.635 421 G HN 0.761 nan 8.290 nan 0.000 0.509 422 D N 1.187 121.484 120.400 -0.171 0.000 2.648 422 D HA 0.290 4.930 4.640 -0.001 0.000 0.229 422 D C 0.700 177.008 176.300 0.013 0.000 1.119 422 D CA 0.601 54.497 54.000 -0.174 0.000 0.850 422 D CB 1.155 41.718 40.800 -0.395 0.000 1.169 422 D HN 0.362 nan 8.370 nan 0.000 0.489 423 V N 3.447 123.419 119.914 0.097 0.000 2.383 423 V HA 0.419 4.538 4.120 -0.001 0.000 0.275 423 V C 0.694 176.820 176.094 0.055 0.000 1.036 423 V CA -0.432 61.905 62.300 0.062 0.000 0.889 423 V CB 1.232 33.072 31.823 0.028 0.000 0.985 423 V HN 0.445 nan 8.190 nan 0.000 0.459 424 V N 3.147 123.055 119.914 -0.009 0.000 3.165 424 V HA 0.774 4.893 4.120 -0.001 0.000 0.309 424 V C -1.077 174.883 176.094 -0.225 0.000 1.267 424 V CA -0.733 61.502 62.300 -0.108 0.000 1.067 424 V CB 2.282 34.089 31.823 -0.028 0.000 1.082 424 V HN 0.745 nan 8.190 nan 0.000 0.451 425 Q N 0.193 119.713 119.800 -0.467 0.000 2.528 425 Q HA 0.812 5.151 4.340 -0.001 0.000 0.289 425 Q C -1.201 174.434 176.000 -0.608 0.000 1.091 425 Q CA -0.551 54.881 55.803 -0.617 0.000 0.797 425 Q CB 2.257 30.349 28.738 -1.077 0.000 1.466 425 Q HN 1.077 nan 8.270 nan 0.000 0.436 426 S N -1.139 114.325 115.700 -0.393 0.000 2.540 426 S HA 0.287 4.757 4.470 -0.001 0.000 0.275 426 S C 0.352 175.016 174.600 0.107 0.000 1.123 426 S CA -0.202 57.929 58.200 -0.116 0.000 0.907 426 S CB 1.306 64.430 63.200 -0.126 0.000 1.081 426 S HN 0.747 nan 8.310 nan 0.000 0.476 427 T N 1.924 116.633 114.554 0.259 0.000 3.051 427 T HA 0.034 4.384 4.350 -0.001 0.000 0.269 427 T C 1.410 176.175 174.700 0.110 0.000 1.127 427 T CA 0.412 62.655 62.100 0.238 0.000 1.107 427 T CB -0.196 68.780 68.868 0.179 0.000 0.898 427 T HN 0.508 nan 8.240 nan 0.000 0.517 428 R N 0.655 121.190 120.500 0.058 0.000 2.236 428 R HA 0.289 4.628 4.340 -0.001 0.000 0.208 428 R C 1.184 177.487 176.300 0.005 0.000 1.036 428 R CA 0.457 56.570 56.100 0.022 0.000 1.001 428 R CB -0.348 29.949 30.300 -0.004 0.000 0.896 428 R HN 0.457 nan 8.270 nan 0.000 0.464 429 L N 0.018 121.235 121.223 -0.011 0.000 3.218 429 L HA 0.270 4.609 4.340 -0.001 0.000 0.279 429 L C 0.712 177.599 176.870 0.028 0.000 1.287 429 L CA -0.254 54.566 54.840 -0.034 0.000 1.024 429 L CB 0.609 42.541 42.059 -0.211 0.000 1.409 429 L HN 0.206 nan 8.230 nan 0.000 0.580 430 G N 1.392 110.225 108.800 0.055 0.000 2.574 430 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.282 430 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.282 430 G C 0.433 175.387 174.900 0.089 0.000 1.257 430 G CA 0.228 45.371 45.100 0.072 0.000 0.956 430 G HN 0.424 nan 8.290 nan 0.000 0.560 431 K N -0.226 120.218 120.400 0.073 0.000 2.440 431 K HA 0.351 4.671 4.320 -0.001 0.000 0.206 431 K C 0.478 177.076 176.600 -0.004 0.000 1.025 431 K CA -0.175 56.157 56.287 0.075 0.000 1.135 431 K CB 0.373 32.938 32.500 0.109 0.000 0.856 431 K HN 0.402 nan 8.250 nan 0.000 0.502 432 I N 2.743 123.298 120.570 -0.025 0.000 2.396 432 I HA 0.019 4.188 4.170 -0.001 0.000 0.289 432 I C 0.308 176.378 176.117 -0.078 0.000 1.056 432 I CA -0.274 60.949 61.300 -0.128 0.000 1.365 432 I CB 0.477 38.320 38.000 -0.262 0.000 1.407 432 I HN -0.104 nan 8.210 nan 0.000 0.509 433 K N 5.470 125.788 120.400 -0.137 0.000 2.355 433 K HA 0.308 4.628 4.320 -0.001 0.000 0.270 433 K C -0.788 175.746 176.600 -0.110 0.000 1.003 433 K CA -0.124 56.110 56.287 -0.087 0.000 0.957 433 K CB 0.496 32.942 32.500 -0.090 0.000 0.939 433 K HN 0.510 nan 8.250 nan 0.000 0.482 434 H N -0.814 118.205 119.070 -0.086 0.000 2.980 434 H HA 0.282 4.838 4.556 -0.001 0.000 0.367 434 H C -0.964 174.365 175.328 0.001 0.000 1.206 434 H CA -0.465 55.577 56.048 -0.009 0.000 1.126 434 H CB 2.139 31.883 29.762 -0.031 0.000 1.838 434 H HN 0.438 nan 8.280 nan 0.000 0.552 435 T N 1.504 116.147 114.554 0.148 0.000 2.859 435 T HA 0.333 4.682 4.350 -0.001 0.000 0.281 435 T C -0.297 174.450 174.700 0.078 0.000 1.005 435 T CA -0.724 61.423 62.100 0.078 0.000 1.025 435 T CB 1.187 70.083 68.868 0.047 0.000 0.977 435 T HN 0.201 nan 8.240 nan 0.000 0.458 436 V N 4.366 124.304 119.914 0.041 0.000 2.470 436 V HA 0.074 4.194 4.120 -0.001 0.000 0.276 436 V C 1.177 177.287 176.094 0.028 0.000 1.040 436 V CA 0.160 62.480 62.300 0.033 0.000 1.008 436 V CB 0.940 32.764 31.823 0.003 0.000 0.990 436 V HN 0.823 nan 8.190 nan 0.000 0.477 437 V N 4.801 124.742 119.914 0.046 0.000 2.326 437 V HA 0.135 4.254 4.120 -0.001 0.000 0.237 437 V C 0.626 176.749 176.094 0.047 0.000 1.044 437 V CA 1.306 63.632 62.300 0.043 0.000 1.035 437 V CB -0.242 31.613 31.823 0.054 0.000 0.675 437 V HN 1.020 nan 8.190 nan 0.000 0.470 438 K N -0.275 120.171 120.400 0.077 0.000 2.571 438 K HA 0.503 4.823 4.320 -0.001 0.000 0.289 438 K C -1.142 175.526 176.600 0.114 0.000 1.028 438 K CA -0.488 55.852 56.287 0.087 0.000 0.895 438 K CB 1.855 34.412 32.500 0.095 0.000 1.534 438 K HN 0.233 nan 8.250 nan 0.000 0.421 439 T N -1.265 113.342 114.554 0.089 0.000 2.918 439 T HA 0.789 5.139 4.350 -0.001 0.000 0.286 439 T C -0.352 174.416 174.700 0.114 0.000 1.026 439 T CA -0.642 61.469 62.100 0.018 0.000 1.031 439 T CB 0.501 69.339 68.868 -0.049 0.000 1.046 439 T HN 0.600 nan 8.240 nan 0.000 0.479 440 F N -1.259 118.662 119.950 -0.049 0.000 2.789 440 F HA 0.852 5.379 4.527 -0.000 0.000 0.319 440 F C -0.920 174.839 175.800 -0.068 0.000 1.168 440 F CA -1.731 56.237 58.000 -0.055 0.000 0.934 440 F CB 1.330 40.306 39.000 -0.040 0.000 1.375 440 F HN 0.769 nan 8.300 nan 0.000 0.480 441 R N 0.549 121.130 120.500 0.136 0.000 2.338 441 R HA 0.545 4.885 4.340 -0.001 0.000 0.317 441 R C -0.051 176.356 176.300 0.178 0.000 0.968 441 R CA 0.215 56.322 56.100 0.012 0.000 0.849 441 R CB 1.636 31.919 30.300 -0.029 0.000 1.128 441 R HN 0.876 nan 8.270 nan 0.000 0.448 442 S N 1.173 116.922 115.700 0.081 0.000 2.556 442 S HA 0.125 4.595 4.470 -0.001 0.000 0.216 442 S C 0.307 174.958 174.600 0.086 0.000 0.970 442 S CA 0.148 58.455 58.200 0.179 0.000 0.912 442 S CB 0.281 63.568 63.200 0.144 0.000 0.790 442 S HN 0.592 nan 8.310 nan 0.000 0.504 443 T N 0.462 115.037 114.554 0.034 0.000 3.047 443 T HA 0.381 4.731 4.350 -0.001 0.000 0.340 443 T C -0.757 173.941 174.700 -0.004 0.000 1.421 443 T CA -0.678 61.430 62.100 0.014 0.000 1.090 443 T CB 1.118 69.989 68.868 0.006 0.000 1.292 443 T HN 0.157 nan 8.240 nan 0.000 0.480 444 N N 1.538 120.236 118.700 -0.003 0.000 2.398 444 N HA 0.073 4.813 4.740 -0.001 0.000 0.188 444 N C 0.059 175.562 175.510 -0.012 0.000 1.122 444 N CA -0.217 52.826 53.050 -0.012 0.000 0.866 444 N CB 0.343 38.826 38.487 -0.007 0.000 0.970 444 N HN 0.508 nan 8.380 nan 0.000 0.462 445 E N 1.267 121.462 120.200 -0.009 0.000 2.404 445 E HA -0.050 4.300 4.350 -0.001 0.000 0.261 445 E C -0.053 176.540 176.600 -0.012 0.000 1.074 445 E CA 0.153 56.549 56.400 -0.007 0.000 0.917 445 E CB 0.630 30.328 29.700 -0.003 0.000 0.965 445 E HN 0.244 nan 8.360 nan 0.000 0.433 446 Q N 1.999 121.796 119.800 -0.005 0.000 2.286 446 Q HA 0.186 4.526 4.340 -0.001 0.000 0.267 446 Q C -0.698 175.301 176.000 -0.002 0.000 1.028 446 Q CA -0.064 55.738 55.803 -0.002 0.000 0.901 446 Q CB 0.343 29.086 28.738 0.008 0.000 1.183 446 Q HN 0.343 nan 8.270 nan 0.000 0.392 447 L N 2.314 123.532 121.223 -0.007 0.000 2.352 447 L HA 0.445 4.784 4.340 -0.001 0.000 0.269 447 L C 0.274 177.151 176.870 0.012 0.000 1.034 447 L CA -0.915 53.921 54.840 -0.006 0.000 0.806 447 L CB 1.851 43.895 42.059 -0.025 0.000 1.244 447 L HN 0.701 nan 8.230 nan 0.000 0.447 448 S N 0.643 116.353 115.700 0.017 0.000 2.593 448 S HA 0.151 4.620 4.470 -0.001 0.000 0.269 448 S C 1.173 175.799 174.600 0.043 0.000 1.334 448 S CA -0.755 57.464 58.200 0.031 0.000 1.015 448 S CB 1.088 64.305 63.200 0.030 0.000 0.912 448 S HN 0.633 nan 8.310 nan 0.000 0.541 449 L N 0.701 121.960 121.223 0.060 0.000 2.103 449 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 449 L C 2.113 179.036 176.870 0.089 0.000 1.080 449 L CA 1.709 56.599 54.840 0.083 0.000 0.764 449 L CB -0.366 41.739 42.059 0.077 0.000 0.890 449 L HN 0.767 nan 8.230 nan 0.000 0.435 450 I N -0.770 119.846 120.570 0.076 0.000 2.676 450 I HA -0.192 3.977 4.170 -0.001 0.000 0.259 450 I C 2.292 178.463 176.117 0.089 0.000 1.194 450 I CA 0.805 62.159 61.300 0.089 0.000 1.473 450 I CB -0.097 37.942 38.000 0.065 0.000 1.096 450 I HN 0.232 nan 8.210 nan 0.000 0.443 451 A N -0.236 122.616 122.820 0.054 0.000 2.218 451 A HA 0.197 4.517 4.320 -0.001 0.000 0.209 451 A C 0.805 178.385 177.584 -0.007 0.000 1.168 451 A CA 0.386 52.437 52.037 0.024 0.000 0.804 451 A CB 0.067 19.066 19.000 -0.000 0.000 0.834 451 A HN 0.150 nan 8.150 nan 0.000 0.482 452 V N 1.233 121.150 119.914 0.005 0.000 2.769 452 V HA 0.349 4.469 4.120 -0.001 0.000 0.312 452 V C -0.624 175.408 176.094 -0.102 0.000 1.061 452 V CA -0.670 61.589 62.300 -0.068 0.000 0.931 452 V CB 2.131 33.933 31.823 -0.036 0.000 1.010 452 V HN 0.625 nan 8.190 nan 0.000 0.433 453 D N 3.488 123.704 120.400 -0.307 0.000 2.530 453 D HA 0.441 5.080 4.640 -0.001 0.000 0.282 453 D C 0.833 177.101 176.300 -0.052 0.000 1.204 453 D CA 0.148 53.858 54.000 -0.482 0.000 1.093 453 D CB 1.295 41.414 40.800 -1.135 0.000 1.154 453 D HN 0.474 nan 8.370 nan 0.000 0.593 454 A N -1.102 121.758 122.820 0.067 0.000 2.132 454 A HA 0.067 4.386 4.320 -0.001 0.000 0.213 454 A C 2.043 179.786 177.584 0.264 0.000 1.154 454 A CA 0.156 52.352 52.037 0.265 0.000 0.753 454 A CB -0.686 18.521 19.000 0.345 0.000 0.826 454 A HN 0.370 nan 8.150 nan 0.000 0.469 455 L N 0.244 121.496 121.223 0.049 0.000 2.325 455 L HA -0.346 3.993 4.340 -0.001 0.000 0.221 455 L C 1.267 177.921 176.870 -0.360 0.000 1.091 455 L CA 1.843 56.630 54.840 -0.089 0.000 0.813 455 L CB -1.947 40.027 42.059 -0.142 0.000 0.893 455 L HN 0.770 nan 8.230 nan 0.000 0.446 456 N N -1.123 117.320 118.700 -0.429 0.000 2.850 456 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 456 N C 0.012 175.295 175.510 -0.379 0.000 1.060 456 N CA 0.620 53.278 53.050 -0.653 0.000 0.825 456 N CB -0.926 36.734 38.487 -1.380 0.000 1.132 456 N HN 0.652 nan 8.380 nan 0.000 0.564 457 N N 1.358 119.887 118.700 -0.285 0.000 2.530 457 N HA 0.102 4.841 4.740 -0.001 0.000 0.273 457 N C -0.452 174.900 175.510 -0.264 0.000 1.173 457 N CA 0.016 52.917 53.050 -0.247 0.000 0.967 457 N CB 0.666 39.023 38.487 -0.215 0.000 1.109 457 N HN 0.242 nan 8.380 nan 0.000 0.453 461 I N 6.809 127.441 120.570 0.104 0.000 2.371 461 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 461 I C -0.388 175.777 176.117 0.080 0.000 1.028 461 I CA -0.193 61.180 61.300 0.123 0.000 1.345 461 I CB 1.021 39.121 38.000 0.166 0.000 1.407 461 I HN 0.389 nan 8.210 nan 0.000 0.501 462 L N 5.953 127.219 121.223 0.072 0.000 2.356 462 L HA 0.559 4.899 4.340 -0.001 0.000 0.277 462 L C 0.728 177.716 176.870 0.198 0.000 0.996 462 L CA -0.347 54.554 54.840 0.100 0.000 0.822 462 L CB 1.809 43.870 42.059 0.003 0.000 1.256 462 L HN 0.760 nan 8.230 nan 0.000 0.413 463 A N 1.859 124.796 122.820 0.195 0.000 1.903 463 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 463 A C 0.747 178.459 177.584 0.214 0.000 1.387 463 A CA 0.437 52.572 52.037 0.164 0.000 0.604 463 A CB -0.398 18.647 19.000 0.076 0.000 1.043 463 A HN 0.914 nan 8.150 nan 0.000 0.481 464 H N -0.399 118.640 119.070 -0.052 0.000 2.862 464 H HA -0.134 4.421 4.556 -0.000 0.000 0.299 464 H C 0.849 176.122 175.328 -0.093 0.000 0.877 464 H CA 0.671 56.596 56.048 -0.205 0.000 0.955 464 H CB -1.173 28.217 29.762 -0.620 0.000 1.579 464 H HN 1.777 nan 8.280 nan 0.000 0.321 465 G N 3.747 112.356 108.800 -0.319 0.000 2.352 465 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.283 465 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.283 465 G C 0.585 175.413 174.900 -0.120 0.000 0.946 465 G CA 1.448 46.391 45.100 -0.262 0.000 1.317 465 G HN 0.929 nan 8.290 nan 0.000 0.478 466 E N -2.579 117.584 120.200 -0.061 0.000 4.145 466 E HA -0.326 4.023 4.350 -0.001 0.000 0.296 466 E C 1.450 178.056 176.600 0.011 0.000 0.666 466 E CA 2.066 58.454 56.400 -0.020 0.000 1.214 466 E CB -1.697 27.988 29.700 -0.026 0.000 1.679 466 E HN 1.771 nan 8.360 nan 0.000 0.406 467 I N -0.243 120.344 120.570 0.029 0.000 2.587 467 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 467 I C 0.054 176.226 176.117 0.092 0.000 1.134 467 I CA 0.210 61.549 61.300 0.065 0.000 1.410 467 I CB 0.543 38.598 38.000 0.092 0.000 1.392 467 I HN -0.069 nan 8.210 nan 0.000 0.545 468 E N 6.248 126.494 120.200 0.077 0.000 2.114 468 E HA 0.458 4.807 4.350 -0.001 0.000 0.266 468 E C -0.997 175.653 176.600 0.083 0.000 0.896 468 E CA -0.762 55.691 56.400 0.089 0.000 0.750 468 E CB 2.229 31.968 29.700 0.065 0.000 1.121 468 E HN 0.567 nan 8.360 nan 0.000 0.413 469 V N 2.629 122.597 119.914 0.091 0.000 2.472 469 V HA 0.316 4.435 4.120 -0.001 0.000 0.290 469 V C 0.263 176.385 176.094 0.046 0.000 1.037 469 V CA -0.719 61.616 62.300 0.057 0.000 0.908 469 V CB 1.740 33.581 31.823 0.030 0.000 0.985 469 V HN 0.605 nan 8.190 nan 0.000 0.454 470 T N 4.483 119.073 114.554 0.060 0.000 2.749 470 T HA 0.602 4.952 4.350 -0.001 0.000 0.287 470 T C -0.215 174.500 174.700 0.024 0.000 0.970 470 T CA -0.340 61.807 62.100 0.079 0.000 0.980 470 T CB 1.281 70.258 68.868 0.182 0.000 0.924 470 T HN 0.784 nan 8.240 nan 0.000 0.456 471 V N 1.920 121.823 119.914 -0.017 0.000 2.960 471 V HA 0.795 4.914 4.120 -0.001 0.000 0.315 471 V C -2.996 173.063 176.094 -0.057 0.000 1.087 471 V CA -3.375 58.906 62.300 -0.033 0.000 0.982 471 V CB 1.524 33.322 31.823 -0.042 0.000 1.039 471 V HN 0.475 nan 8.190 nan 0.000 0.437 472 P HA 0.252 nan 4.420 nan 0.000 0.267 472 P C 1.088 178.379 177.300 -0.014 0.000 1.205 472 P CA -0.170 62.901 63.100 -0.047 0.000 0.765 472 P CB 0.485 32.177 31.700 -0.014 0.000 0.828 473 I N 2.627 123.171 120.570 -0.044 0.000 2.300 473 I HA -0.257 3.913 4.170 -0.001 0.000 0.252 473 I C 1.774 178.007 176.117 0.193 0.000 1.119 473 I CA 2.211 63.526 61.300 0.025 0.000 1.384 473 I CB -1.111 36.809 38.000 -0.133 0.000 1.062 473 I HN 0.358 nan 8.210 nan 0.000 0.426 474 S N -0.758 115.031 115.700 0.147 0.000 2.595 474 S HA -0.091 4.379 4.470 -0.001 0.000 0.235 474 S C 1.576 176.284 174.600 0.179 0.000 0.974 474 S CA 1.056 59.375 58.200 0.197 0.000 0.942 474 S CB -0.922 62.355 63.200 0.129 0.000 0.766 474 S HN 0.620 nan 8.310 nan 0.000 0.536 475 T N -0.983 113.663 114.554 0.154 0.000 3.086 475 T HA 0.390 4.739 4.350 -0.001 0.000 0.250 475 T C 0.558 175.383 174.700 0.208 0.000 1.074 475 T CA -0.522 61.670 62.100 0.154 0.000 0.988 475 T CB -0.327 68.596 68.868 0.092 0.000 0.988 475 T HN 0.208 nan 8.240 nan 0.000 0.530 476 I N 3.432 124.126 120.570 0.207 0.000 2.575 476 I HA 0.344 4.514 4.170 -0.001 0.000 0.285 476 I C -0.063 176.182 176.117 0.212 0.000 1.085 476 I CA -0.741 60.652 61.300 0.154 0.000 1.403 476 I CB -0.017 38.119 38.000 0.226 0.000 1.409 476 I HN 0.456 nan 8.210 nan 0.000 0.557 477 Y N 3.438 123.707 120.300 -0.052 0.000 2.597 477 Y HA 0.775 5.325 4.550 -0.000 0.000 0.340 477 Y C -1.292 174.455 175.900 -0.254 0.000 1.097 477 Y CA -1.412 56.563 58.100 -0.209 0.000 1.037 477 Y CB 1.071 39.345 38.460 -0.311 0.000 1.305 477 Y HN 0.109 nan 8.280 nan 0.000 0.463 478 V N 1.889 121.682 119.914 -0.203 0.000 2.569 478 V HA 0.778 4.898 4.120 -0.001 0.000 0.301 478 V C 0.217 176.142 176.094 -0.281 0.000 1.044 478 V CA -0.842 61.277 62.300 -0.302 0.000 0.874 478 V CB 1.109 32.723 31.823 -0.349 0.000 1.002 478 V HN 1.213 nan 8.190 nan 0.000 0.424 479 A N 6.216 128.784 122.820 -0.419 0.000 2.561 479 A HA 0.376 4.696 4.320 -0.001 0.000 0.234 479 A C -1.312 176.209 177.584 -0.106 0.000 1.055 479 A CA -0.360 51.492 52.037 -0.308 0.000 0.756 479 A CB -0.101 18.705 19.000 -0.323 0.000 0.986 479 A HN 0.722 nan 8.150 nan 0.000 0.505 480 P HA -0.159 nan 4.420 nan 0.000 0.215 480 P C 1.660 178.922 177.300 -0.064 0.000 1.153 480 P CA 1.184 64.340 63.100 0.094 0.000 0.853 480 P CB -0.014 31.871 31.700 0.307 0.000 0.788 481 V N 0.248 120.148 119.914 -0.022 0.000 2.324 481 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 481 V C 1.869 177.912 176.094 -0.084 0.000 1.060 481 V CA 2.197 64.473 62.300 -0.041 0.000 1.042 481 V CB -1.033 30.782 31.823 -0.014 0.000 0.650 481 V HN 0.102 nan 8.190 nan 0.000 0.450 482 N N -0.299 118.326 118.700 -0.124 0.000 2.300 482 N HA -0.016 4.724 4.740 -0.001 0.000 0.179 482 N C 1.697 177.090 175.510 -0.194 0.000 1.016 482 N CA 1.672 54.657 53.050 -0.108 0.000 0.876 482 N CB -0.170 38.255 38.487 -0.103 0.000 0.979 482 N HN 0.545 nan 8.380 nan 0.000 0.432 483 I N 1.212 121.495 120.570 -0.479 0.000 2.676 483 I HA -0.094 4.076 4.170 -0.001 0.000 0.259 483 I C 2.192 178.036 176.117 -0.455 0.000 1.194 483 I CA 0.516 61.285 61.300 -0.885 0.000 1.473 483 I CB 0.152 37.400 38.000 -1.253 0.000 1.096 483 I HN -0.013 nan 8.210 nan 0.000 0.443 484 R N 0.338 120.687 120.500 -0.253 0.000 2.120 484 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 484 R C 1.699 177.980 176.300 -0.032 0.000 1.123 484 R CA 1.018 57.047 56.100 -0.119 0.000 0.975 484 R CB -0.162 30.092 30.300 -0.076 0.000 0.866 484 R HN 0.382 nan 8.270 nan 0.000 0.446 485 R N -0.326 120.184 120.500 0.017 0.000 2.320 485 R HA 0.068 4.408 4.340 -0.001 0.000 0.211 485 R C -0.343 176.064 176.300 0.178 0.000 0.931 485 R CA -0.083 56.063 56.100 0.077 0.000 1.071 485 R CB 0.142 30.474 30.300 0.055 0.000 1.025 485 R HN -0.039 nan 8.270 nan 0.000 0.495 486 F N 2.836 122.720 119.950 -0.111 0.000 2.471 486 F HA 0.049 4.576 4.527 -0.000 0.000 0.365 486 F C 1.737 177.475 175.800 -0.103 0.000 1.095 486 F CA -0.407 57.521 58.000 -0.120 0.000 1.174 486 F CB 0.929 39.832 39.000 -0.161 0.000 1.105 486 F HN 0.008 nan 8.300 nan 0.000 0.535 487 Q N 2.483 122.285 119.800 0.003 0.000 2.324 487 Q HA 0.117 4.457 4.340 -0.001 0.000 0.207 487 Q C 1.903 177.886 176.000 -0.029 0.000 0.928 487 Q CA 0.867 56.663 55.803 -0.010 0.000 0.890 487 Q CB -0.234 28.495 28.738 -0.015 0.000 1.001 487 Q HN 0.807 nan 8.270 nan 0.000 0.517 488 G N 1.089 109.841 108.800 -0.080 0.000 2.848 488 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.208 488 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.208 488 G C 1.168 176.036 174.900 -0.054 0.000 1.152 488 G CA -0.079 44.997 45.100 -0.040 0.000 0.789 488 G HN 0.082 nan 8.290 nan 0.000 0.531 489 R N -0.479 119.961 120.500 -0.100 0.000 2.509 489 R HA 0.228 4.568 4.340 -0.001 0.000 0.297 489 R C -0.039 176.241 176.300 -0.033 0.000 0.951 489 R CA -0.515 55.480 56.100 -0.175 0.000 1.103 489 R CB 0.259 30.411 30.300 -0.247 0.000 1.283 489 R HN 0.139 nan 8.270 nan 0.000 0.534 490 D N -0.146 120.252 120.400 -0.003 0.000 2.363 490 D HA -0.004 4.635 4.640 -0.001 0.000 0.240 490 D C -0.294 176.002 176.300 -0.007 0.000 1.236 490 D CA 0.054 54.051 54.000 -0.005 0.000 0.927 490 D CB 0.733 41.528 40.800 -0.008 0.000 1.150 490 D HN -0.156 nan 8.370 nan 0.000 0.458 491 L N 1.617 122.809 121.223 -0.053 0.000 2.360 491 L HA 0.268 4.608 4.340 -0.001 0.000 0.276 491 L C -0.200 176.496 176.870 -0.291 0.000 1.121 491 L CA 0.771 55.547 54.840 -0.106 0.000 0.845 491 L CB -0.090 41.865 42.059 -0.173 0.000 1.143 491 L HN 0.425 nan 8.230 nan 0.000 0.452 492 S N 3.784 119.280 115.700 -0.340 0.000 2.884 492 S HA 0.346 4.816 4.470 -0.001 0.000 0.274 492 S C -0.930 173.636 174.600 -0.057 0.000 0.782 492 S CA -0.598 57.195 58.200 -0.678 0.000 0.854 492 S CB 0.186 63.030 63.200 -0.593 0.000 1.076 492 S HN 1.012 nan 8.310 nan 0.000 0.525 493 F N -0.372 119.608 119.950 0.049 0.000 2.183 493 F HA -0.101 4.425 4.527 -0.001 0.000 0.318 493 F C -0.076 175.752 175.800 0.046 0.000 1.269 493 F CA -0.014 58.012 58.000 0.043 0.000 0.912 493 F CB -1.386 37.642 39.000 0.046 0.000 4.135 493 F HN 1.106 nan 8.300 nan 0.000 0.137 494 S N 3.378 119.388 115.700 0.517 0.000 2.998 494 S HA 0.356 4.826 4.470 -0.001 0.000 0.348 494 S C 0.821 175.560 174.600 0.231 0.000 1.210 494 S CA 1.495 60.019 58.200 0.540 0.000 1.118 494 S CB -1.105 62.243 63.200 0.248 0.000 0.832 494 S HN 2.635 nan 8.310 nan 0.000 0.516 495 T N 4.612 119.131 114.554 -0.058 0.000 1.062 495 T HA -0.208 4.142 4.350 -0.001 0.000 0.689 495 T C 0.377 175.046 174.700 -0.053 0.000 0.953 495 T CA 1.064 63.060 62.100 -0.173 0.000 3.499 495 T CB -0.935 67.789 68.868 -0.241 0.000 2.025 495 T HN 1.716 nan 8.240 nan 0.000 0.409 496 L N -1.437 119.741 121.223 -0.075 0.000 8.004 496 L HA 0.056 4.395 4.340 -0.001 0.000 0.053 496 L C 1.344 178.153 176.870 -0.101 0.000 1.592 496 L CA 1.707 56.487 54.840 -0.101 0.000 1.259 496 L CB -2.046 39.948 42.059 -0.109 0.000 3.057 496 L HN 1.059 nan 8.230 nan 0.000 1.251 497 K N -0.240 120.095 120.400 -0.108 0.000 2.533 497 K HA 0.186 4.506 4.320 -0.001 0.000 0.202 497 K C -0.282 176.236 176.600 -0.136 0.000 1.096 497 K CA -0.200 56.026 56.287 -0.103 0.000 1.056 497 K CB 0.312 32.774 32.500 -0.064 0.000 0.890 497 K HN 0.585 nan 8.250 nan 0.000 0.552 498 D N 0.000 120.284 120.400 -0.193 0.000 6.856 498 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 498 D CA 0.000 53.822 54.000 -0.296 0.000 0.868 498 D CB 0.000 40.549 40.800 -0.419 0.000 0.688 498 D HN 0.000 nan 8.370 nan 0.000 0.683