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 1d00_1_C DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.588 177.584 0.007 0.000 1.274 334 A CA 0.000 52.040 52.037 0.005 0.000 0.836 334 A CB 0.000 19.003 19.000 0.005 0.000 0.831 335 M N -0.430 119.175 119.600 0.008 0.000 2.516 335 M HA 0.742 5.219 4.480 -0.004 0.000 0.259 335 M C 2.113 178.420 176.300 0.011 0.000 1.146 335 M CA 1.861 57.167 55.300 0.010 0.000 1.122 335 M CB -1.474 31.131 32.600 0.010 0.000 1.341 335 M HN 1.286 nan 8.290 nan 0.000 0.478 336 A N 1.357 124.183 122.820 0.010 0.000 1.831 336 A HA 0.180 4.498 4.320 -0.004 0.000 0.213 336 A C 1.913 179.503 177.584 0.010 0.000 1.223 336 A CA 1.731 53.775 52.037 0.010 0.000 0.604 336 A CB -1.451 17.554 19.000 0.008 0.000 0.878 336 A HN 0.857 nan 8.150 nan 0.000 0.450 337 D N -0.896 119.508 120.400 0.007 0.000 2.407 337 D HA 0.187 4.825 4.640 -0.004 0.000 0.234 337 D C 1.441 177.746 176.300 0.008 0.000 1.029 337 D CA 1.353 55.356 54.000 0.005 0.000 0.937 337 D CB -0.265 40.536 40.800 0.002 0.000 0.882 337 D HN 0.344 nan 8.370 nan 0.000 0.531 338 L N -1.727 119.503 121.223 0.011 0.000 2.577 338 L HA 0.318 4.656 4.340 -0.004 0.000 0.225 338 L C 2.665 179.546 176.870 0.019 0.000 1.053 338 L CA 1.644 56.493 54.840 0.014 0.000 0.866 338 L CB 0.049 42.116 42.059 0.014 0.000 1.132 338 L HN 0.171 nan 8.230 nan 0.000 0.486 339 E N -0.237 119.975 120.200 0.019 0.000 2.153 339 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 339 E C 1.938 178.555 176.600 0.028 0.000 0.988 339 E CA 1.652 58.066 56.400 0.023 0.000 0.811 339 E CB -1.120 28.593 29.700 0.022 0.000 0.746 339 E HN 0.711 nan 8.360 nan 0.000 0.466 340 Q N -0.874 118.940 119.800 0.024 0.000 2.425 340 Q HA 0.350 4.688 4.340 -0.004 0.000 0.204 340 Q C 2.307 178.322 176.000 0.025 0.000 0.933 340 Q CA 1.523 57.341 55.803 0.025 0.000 0.939 340 Q CB -0.716 28.032 28.738 0.017 0.000 1.044 340 Q HN 0.788 nan 8.270 nan 0.000 0.513 341 K N -0.373 120.042 120.400 0.025 0.000 2.284 341 K HA 0.380 4.698 4.320 -0.004 0.000 0.198 341 K C 2.166 178.791 176.600 0.041 0.000 1.048 341 K CA 1.008 57.313 56.287 0.030 0.000 0.987 341 K CB -0.278 32.237 32.500 0.025 0.000 0.800 341 K HN 0.358 nan 8.250 nan 0.000 0.486 342 V N 0.675 120.613 119.914 0.040 0.000 2.535 342 V HA -0.069 4.048 4.120 -0.004 0.000 0.246 342 V C 2.314 178.441 176.094 0.055 0.000 1.045 342 V CA 0.974 63.301 62.300 0.045 0.000 1.058 342 V CB -0.129 31.717 31.823 0.038 0.000 0.689 342 V HN 0.391 nan 8.190 nan 0.000 0.461 343 L N 0.694 121.949 121.223 0.053 0.000 2.141 343 L HA -0.061 4.277 4.340 -0.004 0.000 0.209 343 L C 2.795 179.710 176.870 0.076 0.000 1.094 343 L CA 2.333 57.211 54.840 0.064 0.000 0.763 343 L CB -0.996 41.099 42.059 0.061 0.000 0.908 343 L HN 0.501 nan 8.230 nan 0.000 0.437 344 E N -0.533 119.706 120.200 0.065 0.000 2.016 344 E HA -0.219 4.128 4.350 -0.004 0.000 0.190 344 E C 2.082 178.739 176.600 0.095 0.000 0.985 344 E CA 1.676 58.116 56.400 0.067 0.000 0.802 344 E CB -0.769 28.955 29.700 0.040 0.000 0.762 344 E HN 0.480 nan 8.360 nan 0.000 0.448 345 M N 0.090 119.747 119.600 0.094 0.000 2.082 345 M HA -0.185 4.293 4.480 -0.004 0.000 0.258 345 M C 2.484 178.861 176.300 0.128 0.000 1.069 345 M CA 2.250 57.621 55.300 0.119 0.000 1.102 345 M CB -0.262 32.396 32.600 0.095 0.000 1.336 345 M HN 0.544 nan 8.290 nan 0.000 0.404 346 E N 0.216 120.479 120.200 0.105 0.000 2.219 346 E HA -0.221 4.126 4.350 -0.004 0.000 0.198 346 E C 1.581 178.256 176.600 0.126 0.000 0.998 346 E CA 1.415 57.877 56.400 0.104 0.000 0.818 346 E CB 0.050 29.801 29.700 0.085 0.000 0.741 346 E HN 0.553 nan 8.360 nan 0.000 0.477 347 A N 0.653 123.562 122.820 0.149 0.000 2.267 347 A HA 0.102 4.420 4.320 -0.004 0.000 0.213 347 A C 0.974 178.725 177.584 0.279 0.000 1.192 347 A CA 0.298 52.457 52.037 0.203 0.000 0.851 347 A CB 0.073 19.212 19.000 0.232 0.000 0.881 347 A HN 0.281 nan 8.150 nan 0.000 0.494 348 S N 0.926 116.749 115.700 0.205 0.000 2.562 348 S HA 0.421 4.889 4.470 -0.004 0.000 0.281 348 S C 0.219 174.892 174.600 0.122 0.000 1.333 348 S CA 0.372 58.662 58.200 0.149 0.000 1.052 348 S CB 0.454 63.703 63.200 0.082 0.000 0.884 348 S HN 0.728 nan 8.310 nan 0.000 0.506 349 T N -0.272 114.333 114.554 0.086 0.000 2.907 349 T HA 0.594 4.942 4.350 -0.004 0.000 0.292 349 T C -1.015 173.665 174.700 -0.034 0.000 1.043 349 T CA -0.758 61.425 62.100 0.137 0.000 1.003 349 T CB 0.922 69.936 68.868 0.243 0.000 1.084 349 T HN 0.620 nan 8.240 nan 0.000 0.483 350 Y N 0.835 121.273 120.300 0.231 0.000 2.672 350 Y HA 0.295 4.843 4.550 -0.004 0.000 0.272 350 Y C 0.430 176.437 175.900 0.178 0.000 1.055 350 Y CA -0.980 57.241 58.100 0.201 0.000 1.151 350 Y CB 0.473 38.955 38.460 0.035 0.000 1.190 350 Y HN 0.833 nan 8.280 nan 0.000 0.574 351 D N -2.271 118.306 120.400 0.295 0.000 2.636 351 D HA 0.230 4.868 4.640 -0.004 0.000 0.270 351 D C 1.528 177.965 176.300 0.229 0.000 1.430 351 D CA 0.239 54.374 54.000 0.227 0.000 0.796 351 D CB 0.180 41.080 40.800 0.166 0.000 1.117 351 D HN 0.282 nan 8.370 nan 0.000 0.480 352 G N -0.227 108.765 108.800 0.321 0.000 2.184 352 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.264 352 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.264 352 G C 0.059 175.117 174.900 0.264 0.000 0.975 352 G CA 0.501 45.819 45.100 0.364 0.000 0.642 352 G HN 0.453 nan 8.290 nan 0.000 0.536 353 V N 0.568 120.572 119.914 0.151 0.000 2.417 353 V HA 0.773 4.891 4.120 -0.004 0.000 0.291 353 V C -0.500 175.563 176.094 -0.052 0.000 1.024 353 V CA -0.748 61.570 62.300 0.029 0.000 0.861 353 V CB 1.656 33.502 31.823 0.038 0.000 0.985 353 V HN 0.371 nan 8.190 nan 0.000 0.436 354 F N 5.604 125.298 119.950 -0.427 0.000 2.561 354 F HA 0.708 5.233 4.527 -0.003 0.000 0.313 354 F C -0.736 174.941 175.800 -0.206 0.000 1.126 354 F CA -0.870 56.831 58.000 -0.498 0.000 0.918 354 F CB 1.574 39.809 39.000 -1.275 0.000 1.199 354 F HN 0.327 nan 8.300 nan 0.000 0.444 355 I N 5.189 125.343 120.570 -0.693 0.000 2.410 355 I HA 0.168 4.336 4.170 -0.004 0.000 0.286 355 I C -1.658 174.113 176.117 -0.577 0.000 1.009 355 I CA -0.634 60.427 61.300 -0.398 0.000 1.111 355 I CB 1.339 39.248 38.000 -0.152 0.000 1.262 355 I HN 0.597 nan 8.210 nan 0.000 0.443 356 W N 8.697 129.710 121.300 -0.479 0.000 2.278 356 W HA 0.363 5.020 4.660 -0.004 0.000 0.317 356 W C -0.385 176.050 176.519 -0.140 0.000 1.030 356 W CA -1.558 55.609 57.345 -0.297 0.000 1.334 356 W CB 0.905 30.380 29.460 0.025 0.000 1.215 356 W HN 0.322 nan 8.180 nan 0.000 0.405 357 K N 7.314 127.693 120.400 -0.036 0.000 2.267 357 K HA 0.336 4.654 4.320 -0.004 0.000 0.282 357 K C -0.567 175.769 176.600 -0.441 0.000 1.078 357 K CA -0.312 55.700 56.287 -0.459 0.000 0.903 357 K CB 0.238 32.461 32.500 -0.461 0.000 1.111 357 K HN 0.540 nan 8.250 nan 0.000 0.475 358 I N 3.908 124.120 120.570 -0.598 0.000 2.291 358 I HA 0.084 4.252 4.170 -0.004 0.000 0.290 358 I C -0.013 175.956 176.117 -0.247 0.000 1.050 358 I CA -0.296 60.740 61.300 -0.440 0.000 1.245 358 I CB 1.451 39.138 38.000 -0.522 0.000 1.405 358 I HN 0.577 nan 8.210 nan 0.000 0.478 359 S N 3.624 119.235 115.700 -0.148 0.000 2.707 359 S HA 0.176 4.644 4.470 -0.004 0.000 0.276 359 S C 0.416 175.014 174.600 -0.004 0.000 1.179 359 S CA -0.321 57.832 58.200 -0.078 0.000 0.992 359 S CB 0.899 64.061 63.200 -0.063 0.000 1.030 359 S HN 0.767 nan 8.310 nan 0.000 0.554 360 D N -0.425 119.986 120.400 0.019 0.000 2.772 360 D HA -0.184 4.454 4.640 -0.004 0.000 0.233 360 D C 0.266 176.586 176.300 0.034 0.000 1.143 360 D CA 0.282 54.296 54.000 0.023 0.000 0.700 360 D CB -1.165 39.636 40.800 0.002 0.000 1.076 360 D HN 0.447 nan 8.370 nan 0.000 0.430 361 F N 0.796 120.699 119.950 -0.078 0.000 2.043 361 F HA -0.210 4.315 4.527 -0.004 0.000 0.297 361 F C 2.329 178.099 175.800 -0.050 0.000 1.121 361 F CA 2.722 60.674 58.000 -0.080 0.000 1.199 361 F CB -0.806 38.144 39.000 -0.083 0.000 0.968 361 F HN 0.154 nan 8.300 nan 0.000 0.478 362 A N 0.384 123.186 122.820 -0.029 0.000 1.927 362 A HA -0.310 4.008 4.320 -0.004 0.000 0.220 362 A C 2.398 179.869 177.584 -0.189 0.000 1.185 362 A CA 2.232 54.195 52.037 -0.122 0.000 0.639 362 A CB -1.023 17.986 19.000 0.015 0.000 0.820 362 A HN 0.552 nan 8.150 nan 0.000 0.451 363 R N -0.194 120.229 120.500 -0.127 0.000 2.061 363 R HA -0.128 4.210 4.340 -0.004 0.000 0.230 363 R C 2.124 178.331 176.300 -0.154 0.000 1.140 363 R CA 1.823 57.858 56.100 -0.109 0.000 0.940 363 R CB -0.318 29.945 30.300 -0.062 0.000 0.839 363 R HN 0.508 nan 8.270 nan 0.000 0.429 364 K N -0.024 120.267 120.400 -0.182 0.000 2.211 364 K HA -0.150 4.168 4.320 -0.004 0.000 0.204 364 K C 2.325 178.766 176.600 -0.265 0.000 1.047 364 K CA 1.004 57.178 56.287 -0.188 0.000 0.935 364 K CB -0.140 32.262 32.500 -0.164 0.000 0.728 364 K HN 0.120 nan 8.250 nan 0.000 0.452 365 R N 0.987 121.224 120.500 -0.439 0.000 2.066 365 R HA -0.103 4.235 4.340 -0.004 0.000 0.232 365 R C 2.247 178.410 176.300 -0.229 0.000 1.131 365 R CA 1.338 57.165 56.100 -0.456 0.000 0.955 365 R CB -0.128 29.735 30.300 -0.729 0.000 0.851 365 R HN 0.194 nan 8.270 nan 0.000 0.432 366 Q N 1.115 120.804 119.800 -0.186 0.000 2.084 366 Q HA -0.146 4.192 4.340 -0.004 0.000 0.202 366 Q C 1.681 177.631 176.000 -0.083 0.000 0.978 366 Q CA 1.594 57.333 55.803 -0.107 0.000 0.844 366 Q CB -0.081 28.607 28.738 -0.084 0.000 0.898 366 Q HN 0.447 nan 8.270 nan 0.000 0.426 367 E N -0.583 119.563 120.200 -0.091 0.000 2.265 367 E HA -0.140 4.208 4.350 -0.004 0.000 0.196 367 E C 1.623 178.189 176.600 -0.056 0.000 0.996 367 E CA 0.816 57.177 56.400 -0.066 0.000 0.832 367 E CB 0.025 29.686 29.700 -0.066 0.000 0.756 367 E HN 0.346 nan 8.360 nan 0.000 0.491 368 A N 0.642 123.421 122.820 -0.067 0.000 1.943 368 A HA -0.027 4.290 4.320 -0.004 0.000 0.213 368 A C 2.431 180.005 177.584 -0.015 0.000 1.181 368 A CA 0.364 52.379 52.037 -0.037 0.000 0.653 368 A CB -0.251 18.727 19.000 -0.037 0.000 0.833 368 A HN 0.082 nan 8.150 nan 0.000 0.451 369 V N 0.166 120.060 119.914 -0.032 0.000 2.343 369 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 369 V C 2.865 178.952 176.094 -0.012 0.000 1.051 369 V CA 1.963 64.252 62.300 -0.019 0.000 1.036 369 V CB -1.060 30.744 31.823 -0.032 0.000 0.654 369 V HN 0.563 nan 8.190 nan 0.000 0.451 370 A N -0.730 122.078 122.820 -0.020 0.000 2.206 370 A HA 0.338 4.655 4.320 -0.004 0.000 0.211 370 A C 2.064 179.643 177.584 -0.008 0.000 1.158 370 A CA 1.111 53.139 52.037 -0.014 0.000 0.761 370 A CB -0.638 18.351 19.000 -0.020 0.000 0.801 370 A HN 1.228 nan 8.150 nan 0.000 0.473 371 G N -0.659 108.137 108.800 -0.005 0.000 2.162 371 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.260 371 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.260 371 G C 1.115 176.011 174.900 -0.007 0.000 0.976 371 G CA 0.760 45.861 45.100 0.002 0.000 0.655 371 G HN 0.565 nan 8.290 nan 0.000 0.533 372 R N -0.438 120.052 120.500 -0.016 0.000 2.090 372 R HA 0.217 4.554 4.340 -0.004 0.000 0.228 372 R C 1.013 177.296 176.300 -0.027 0.000 1.110 372 R CA 1.326 57.414 56.100 -0.019 0.000 0.973 372 R CB 0.113 30.401 30.300 -0.021 0.000 0.869 372 R HN 0.511 nan 8.270 nan 0.000 0.440 373 I N 1.725 122.272 120.570 -0.038 0.000 2.714 373 I HA 0.144 4.312 4.170 -0.004 0.000 0.276 373 I C -1.831 174.238 176.117 -0.080 0.000 1.196 373 I CA -1.464 59.801 61.300 -0.059 0.000 1.068 373 I CB 2.175 40.141 38.000 -0.057 0.000 1.291 373 I HN -0.103 nan 8.210 nan 0.000 0.530 374 P HA -0.070 nan 4.420 nan 0.000 0.218 374 P C 0.519 177.663 177.300 -0.261 0.000 1.149 374 P CA 0.990 64.055 63.100 -0.058 0.000 0.817 374 P CB 0.750 32.475 31.700 0.042 0.000 0.785 375 A N -0.655 121.895 122.820 -0.450 0.000 2.479 375 A HA 0.764 5.081 4.320 -0.004 0.000 0.296 375 A C -0.878 176.452 177.584 -0.423 0.000 1.121 375 A CA -0.756 50.850 52.037 -0.718 0.000 0.743 375 A CB 1.344 19.548 19.000 -1.327 0.000 1.323 375 A HN -0.037 nan 8.150 nan 0.000 0.415 376 I N 0.218 120.585 120.570 -0.337 0.000 2.656 376 I HA 0.396 4.564 4.170 -0.004 0.000 0.292 376 I C -1.341 174.734 176.117 -0.071 0.000 1.144 376 I CA -0.176 61.064 61.300 -0.100 0.000 1.038 376 I CB 2.141 40.227 38.000 0.143 0.000 1.244 376 I HN 0.612 nan 8.210 nan 0.000 0.420 377 F N 2.752 122.743 119.950 0.068 0.000 2.399 377 F HA 0.469 4.993 4.527 -0.004 0.000 0.328 377 F C 0.940 176.603 175.800 -0.227 0.000 1.084 377 F CA -0.300 57.648 58.000 -0.086 0.000 1.053 377 F CB 1.917 40.837 39.000 -0.132 0.000 1.209 377 F HN 0.483 nan 8.300 nan 0.000 0.502 378 S N 1.644 117.056 115.700 -0.480 0.000 2.722 378 S HA 0.681 5.149 4.470 -0.004 0.000 0.292 378 S C -2.806 171.519 174.600 -0.458 0.000 1.135 378 S CA -1.601 55.970 58.200 -1.049 0.000 1.003 378 S CB 1.587 63.636 63.200 -1.919 0.000 1.067 378 S HN 0.218 nan 8.310 nan 0.000 0.546 379 P HA 0.377 nan 4.420 nan 0.000 0.271 379 P C -0.826 176.268 177.300 -0.343 0.000 1.244 379 P CA -0.293 62.720 63.100 -0.145 0.000 0.793 379 P CB 0.223 31.976 31.700 0.087 0.000 0.984 380 A N 1.145 123.781 122.820 -0.306 0.000 2.286 380 A HA 0.733 5.051 4.320 -0.004 0.000 0.286 380 A C -0.493 176.831 177.584 -0.432 0.000 1.097 380 A CA -0.115 51.627 52.037 -0.491 0.000 0.821 380 A CB -0.251 18.452 19.000 -0.495 0.000 1.076 380 A HN 0.563 nan 8.150 nan 0.000 0.490 381 F N -1.735 117.743 119.950 -0.787 0.000 2.685 381 F HA 0.841 5.366 4.527 -0.003 0.000 0.315 381 F C -1.662 173.750 175.800 -0.647 0.000 1.126 381 F CA -1.365 56.302 58.000 -0.555 0.000 0.950 381 F CB 1.046 39.779 39.000 -0.446 0.000 1.360 381 F HN 0.470 nan 8.300 nan 0.000 0.469 382 Y N -0.816 119.385 120.300 -0.165 0.000 2.605 382 Y HA 0.455 5.003 4.550 -0.004 0.000 0.343 382 Y C 1.224 177.223 175.900 0.166 0.000 1.036 382 Y CA -0.665 57.387 58.100 -0.080 0.000 1.065 382 Y CB 1.874 40.307 38.460 -0.045 0.000 1.288 382 Y HN 0.772 nan 8.280 nan 0.000 0.481 383 T N -3.008 111.774 114.554 0.381 0.000 3.023 383 T HA 0.211 4.558 4.350 -0.004 0.000 0.266 383 T C 0.350 175.238 174.700 0.314 0.000 1.093 383 T CA 0.886 63.204 62.100 0.362 0.000 1.129 383 T CB -0.257 68.857 68.868 0.410 0.000 0.899 383 T HN 0.627 nan 8.240 nan 0.000 0.491 384 S N -0.971 114.928 115.700 0.332 0.000 2.611 384 S HA 0.573 5.041 4.470 -0.004 0.000 0.268 384 S C 0.258 174.996 174.600 0.231 0.000 1.156 384 S CA -0.945 57.404 58.200 0.250 0.000 0.817 384 S CB 1.893 65.199 63.200 0.176 0.000 1.122 384 S HN 0.009 nan 8.310 nan 0.000 0.466 385 R N 0.212 120.712 120.500 -0.000 0.000 2.133 385 R HA -0.061 4.277 4.340 -0.004 0.000 0.247 385 R C 0.043 175.991 176.300 -0.586 0.000 1.151 385 R CA 2.115 57.937 56.100 -0.464 0.000 0.971 385 R CB -0.713 29.176 30.300 -0.685 0.000 0.866 385 R HN 0.769 nan 8.270 nan 0.000 0.447 386 Y N -1.447 118.858 120.300 0.009 0.000 2.577 386 Y HA 0.454 5.002 4.550 -0.004 0.000 0.307 386 Y C 0.695 176.619 175.900 0.041 0.000 0.940 386 Y CA -0.355 57.748 58.100 0.006 0.000 1.132 386 Y CB 0.848 39.292 38.460 -0.028 0.000 1.184 386 Y HN 0.103 nan 8.280 nan 0.000 0.611 387 G N -0.906 108.027 108.800 0.222 0.000 2.736 387 G HA2 0.292 4.249 3.960 -0.004 0.000 0.229 387 G HA3 0.292 4.249 3.960 -0.004 0.000 0.229 387 G C -1.109 173.896 174.900 0.175 0.000 1.380 387 G CA -0.633 44.558 45.100 0.152 0.000 1.040 387 G HN 0.131 nan 8.290 nan 0.000 0.568 388 Y N 0.137 120.568 120.300 0.218 0.000 2.497 388 Y HA 0.292 4.840 4.550 -0.004 0.000 0.334 388 Y C 0.964 176.882 175.900 0.030 0.000 1.199 388 Y CA 0.330 58.533 58.100 0.172 0.000 1.425 388 Y CB 0.797 39.386 38.460 0.215 0.000 1.291 388 Y HN 0.240 nan 8.280 nan 0.000 0.562 389 K N 4.045 124.461 120.400 0.028 0.000 2.185 389 K HA 0.646 4.964 4.320 -0.004 0.000 0.269 389 K C -1.284 174.960 176.600 -0.594 0.000 0.987 389 K CA -0.366 55.607 56.287 -0.524 0.000 0.865 389 K CB 0.547 32.826 32.500 -0.369 0.000 1.090 389 K HN 0.771 nan 8.250 nan 0.000 0.450 390 M N 2.948 121.960 119.600 -0.979 0.000 2.618 390 M HA 0.464 4.942 4.480 -0.004 0.000 0.281 390 M C -1.010 174.601 176.300 -1.148 0.000 1.267 390 M CA -0.907 53.748 55.300 -1.074 0.000 0.845 390 M CB 2.074 33.951 32.600 -1.205 0.000 1.732 390 M HN 0.903 nan 8.290 nan 0.000 0.461 391 C N -0.556 118.226 119.300 -0.863 0.000 3.336 391 C HA 0.890 5.348 4.460 -0.004 0.000 0.339 391 C C -1.665 173.128 174.990 -0.329 0.000 1.468 391 C CA -1.105 57.580 59.018 -0.556 0.000 1.287 391 C CB 0.878 28.333 27.740 -0.475 0.000 1.682 391 C HN 0.945 nan 8.230 nan 0.000 0.451 392 L N 1.013 122.120 121.223 -0.193 0.000 2.341 392 L HA 0.763 5.100 4.340 -0.004 0.000 0.267 392 L C -0.138 176.766 176.870 0.056 0.000 1.009 392 L CA -0.611 54.232 54.840 0.005 0.000 0.819 392 L CB 1.606 43.745 42.059 0.133 0.000 1.323 392 L HN 0.845 nan 8.230 nan 0.000 0.425 393 R N 1.940 122.572 120.500 0.221 0.000 2.532 393 R HA 0.667 5.005 4.340 -0.004 0.000 0.297 393 R C -1.699 174.820 176.300 0.365 0.000 0.984 393 R CA -0.500 55.693 56.100 0.155 0.000 0.884 393 R CB 2.243 32.528 30.300 -0.024 0.000 1.182 393 R HN 0.679 nan 8.270 nan 0.000 0.442 394 I N 3.150 123.910 120.570 0.316 0.000 2.646 394 I HA 0.435 4.602 4.170 -0.004 0.000 0.299 394 I C -1.609 174.618 176.117 0.182 0.000 1.036 394 I CA -1.024 60.485 61.300 0.347 0.000 1.074 394 I CB 1.699 39.872 38.000 0.288 0.000 1.258 394 I HN 0.665 nan 8.210 nan 0.000 0.430 395 Y N 6.787 127.180 120.300 0.154 0.000 2.376 395 Y HA 0.352 4.900 4.550 -0.004 0.000 0.326 395 Y C 0.639 176.590 175.900 0.086 0.000 0.970 395 Y CA -0.689 57.475 58.100 0.107 0.000 1.248 395 Y CB 1.487 40.039 38.460 0.153 0.000 1.117 395 Y HN 0.463 nan 8.280 nan 0.000 0.476 396 L N 1.625 122.933 121.223 0.143 0.000 2.362 396 L HA -0.140 4.198 4.340 -0.004 0.000 0.219 396 L C 1.165 178.087 176.870 0.086 0.000 1.134 396 L CA 1.266 56.158 54.840 0.085 0.000 0.807 396 L CB -0.017 42.007 42.059 -0.058 0.000 0.927 396 L HN 0.571 nan 8.230 nan 0.000 0.447 397 N N -0.046 118.722 118.700 0.113 0.000 2.299 397 N HA 0.257 4.995 4.740 -0.004 0.000 0.246 397 N C 0.062 175.650 175.510 0.129 0.000 1.254 397 N CA 0.563 53.668 53.050 0.092 0.000 0.879 397 N CB 0.747 39.264 38.487 0.051 0.000 1.214 397 N HN 0.205 nan 8.380 nan 0.000 0.510 398 G N 0.680 109.589 108.800 0.183 0.000 2.758 398 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.686 398 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.686 398 G C -1.254 173.694 174.900 0.080 0.000 1.389 398 G CA -0.287 44.903 45.100 0.150 0.000 0.845 398 G HN 0.478 nan 8.290 nan 0.000 0.572 399 D N -0.765 119.604 120.400 -0.051 0.000 2.596 399 D HA 0.736 5.374 4.640 -0.004 0.000 0.234 399 D C 1.225 177.482 176.300 -0.072 0.000 1.181 399 D CA 1.444 55.317 54.000 -0.211 0.000 0.856 399 D CB 1.293 41.665 40.800 -0.713 0.000 1.498 399 D HN 1.921 nan 8.370 nan 0.000 0.446 400 G N 0.922 109.681 108.800 -0.069 0.000 2.684 400 G HA2 -0.428 3.530 3.960 -0.004 0.000 0.342 400 G HA3 -0.428 3.530 3.960 -0.004 0.000 0.342 400 G C 1.331 176.229 174.900 -0.005 0.000 1.316 400 G CA 2.130 47.215 45.100 -0.026 0.000 0.994 400 G HN 1.148 nan 8.290 nan 0.000 0.541 401 T N -1.556 112.995 114.554 -0.004 0.000 2.897 401 T HA 0.151 4.498 4.350 -0.004 0.000 0.271 401 T C 2.164 176.864 174.700 0.000 0.000 1.084 401 T CA 1.914 64.009 62.100 -0.008 0.000 1.123 401 T CB -0.399 68.452 68.868 -0.027 0.000 0.865 401 T HN 1.706 nan 8.240 nan 0.000 0.496 402 G N 0.430 109.232 108.800 0.003 0.000 3.126 402 G HA2 0.400 4.358 3.960 -0.004 0.000 0.224 402 G HA3 0.400 4.358 3.960 -0.004 0.000 0.224 402 G C 0.757 175.730 174.900 0.122 0.000 1.142 402 G CA -0.206 44.937 45.100 0.072 0.000 0.759 402 G HN 0.889 nan 8.290 nan 0.000 0.550 403 R N 0.616 121.155 120.500 0.066 0.000 2.513 403 R HA 0.437 4.775 4.340 -0.004 0.000 0.333 403 R C 1.570 177.912 176.300 0.070 0.000 0.925 403 R CA 0.802 56.940 56.100 0.063 0.000 1.072 403 R CB -1.287 29.036 30.300 0.038 0.000 0.914 403 R HN 1.494 nan 8.270 nan 0.000 0.408 404 G N 0.858 109.701 108.800 0.071 0.000 2.217 404 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.246 404 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.246 404 G C 1.163 176.083 174.900 0.033 0.000 0.990 404 G CA 1.338 46.467 45.100 0.048 0.000 0.627 404 G HN 1.853 nan 8.290 nan 0.000 0.522 405 T N -3.976 110.610 114.554 0.054 0.000 2.964 405 T HA 0.396 4.743 4.350 -0.004 0.000 0.250 405 T C 0.656 175.229 174.700 -0.213 0.000 0.982 405 T CA 0.742 62.815 62.100 -0.047 0.000 0.959 405 T CB 0.497 69.371 68.868 0.010 0.000 1.141 405 T HN 0.565 nan 8.240 nan 0.000 0.494 406 H N -0.041 119.045 119.070 0.026 0.000 2.834 406 H HA 0.557 5.111 4.556 -0.004 0.000 0.369 406 H C -1.205 174.162 175.328 0.066 0.000 1.174 406 H CA -0.960 55.107 56.048 0.032 0.000 1.165 406 H CB 2.692 32.467 29.762 0.022 0.000 1.820 406 H HN 0.120 nan 8.280 nan 0.000 0.558 407 L N 1.339 122.693 121.223 0.219 0.000 2.292 407 L HA 0.291 4.629 4.340 -0.004 0.000 0.284 407 L C -0.455 176.558 176.870 0.238 0.000 1.065 407 L CA -0.202 54.769 54.840 0.218 0.000 0.806 407 L CB 0.651 42.842 42.059 0.220 0.000 1.175 407 L HN 0.402 nan 8.230 nan 0.000 0.431 408 S N 6.240 122.057 115.700 0.195 0.000 2.475 408 S HA 0.584 5.052 4.470 -0.004 0.000 0.298 408 S C -0.699 173.893 174.600 -0.014 0.000 1.119 408 S CA -0.550 57.666 58.200 0.027 0.000 1.085 408 S CB 1.514 64.713 63.200 -0.001 0.000 1.028 408 S HN 0.608 nan 8.310 nan 0.000 0.489 409 L N 4.084 125.101 121.223 -0.344 0.000 2.406 409 L HA 0.650 4.988 4.340 -0.004 0.000 0.272 409 L C -1.946 174.664 176.870 -0.434 0.000 0.980 409 L CA -0.629 54.045 54.840 -0.278 0.000 0.831 409 L CB 0.773 42.499 42.059 -0.555 0.000 1.253 409 L HN 0.593 nan 8.230 nan 0.000 0.406 410 F N 3.455 123.505 119.950 0.166 0.000 2.579 410 F HA 0.458 4.983 4.527 -0.002 0.000 0.324 410 F C -0.359 175.601 175.800 0.266 0.000 1.058 410 F CA -0.673 57.450 58.000 0.205 0.000 0.944 410 F CB 1.709 40.805 39.000 0.160 0.000 1.245 410 F HN 0.238 nan 8.300 nan 0.000 0.477 411 F N 1.796 121.969 119.950 0.372 0.000 2.399 411 F HA 0.751 5.276 4.527 -0.004 0.000 0.334 411 F C -0.951 174.921 175.800 0.119 0.000 1.097 411 F CA -0.965 57.194 58.000 0.265 0.000 1.076 411 F CB 1.088 40.338 39.000 0.417 0.000 1.162 411 F HN 0.121 nan 8.300 nan 0.000 0.495 412 V N 6.313 125.752 119.914 -0.791 0.000 2.525 412 V HA 0.311 4.429 4.120 -0.004 0.000 0.299 412 V C -0.834 174.705 176.094 -0.924 0.000 1.034 412 V CA -0.966 60.952 62.300 -0.638 0.000 0.863 412 V CB 1.519 33.151 31.823 -0.319 0.000 0.999 412 V HN 0.598 nan 8.190 nan 0.000 0.423 413 V N 6.559 126.076 119.914 -0.660 0.000 2.432 413 V HA 0.402 4.520 4.120 -0.004 0.000 0.271 413 V C 0.310 176.198 176.094 -0.344 0.000 1.046 413 V CA 0.068 62.071 62.300 -0.495 0.000 0.945 413 V CB 1.073 32.753 31.823 -0.238 0.000 0.992 413 V HN 0.805 nan 8.190 nan 0.000 0.471 414 M N 3.790 123.193 119.600 -0.329 0.000 2.613 414 M HA 0.467 4.945 4.480 -0.004 0.000 0.301 414 M C 0.118 176.334 176.300 -0.139 0.000 1.205 414 M CA -0.713 54.426 55.300 -0.268 0.000 0.950 414 M CB 1.399 33.791 32.600 -0.347 0.000 1.585 414 M HN 0.426 nan 8.290 nan 0.000 0.490 415 K N 1.090 121.408 120.400 -0.137 0.000 2.338 415 K HA 0.312 4.630 4.320 -0.004 0.000 0.290 415 K C -0.256 176.333 176.600 -0.020 0.000 1.069 415 K CA -0.171 56.070 56.287 -0.077 0.000 0.941 415 K CB 0.178 32.619 32.500 -0.099 0.000 1.023 415 K HN 0.804 nan 8.250 nan 0.000 0.477 416 G N 3.892 112.733 108.800 0.070 0.000 2.502 416 G HA2 0.271 4.229 3.960 -0.004 0.000 0.305 416 G HA3 0.271 4.229 3.960 -0.004 0.000 0.305 416 G C -1.968 173.008 174.900 0.126 0.000 1.190 416 G CA -1.515 43.663 45.100 0.130 0.000 0.933 416 G HN 0.499 nan 8.290 nan 0.000 0.503 417 P HA 0.020 nan 4.420 nan 0.000 0.226 417 P C 0.722 178.085 177.300 0.105 0.000 1.153 417 P CA 0.767 63.935 63.100 0.114 0.000 0.777 417 P CB 0.372 32.150 31.700 0.130 0.000 0.794 418 N N -1.219 117.559 118.700 0.130 0.000 2.241 418 N HA 0.034 4.772 4.740 -0.004 0.000 0.238 418 N C 0.207 175.788 175.510 0.119 0.000 1.244 418 N CA -0.056 53.054 53.050 0.099 0.000 0.880 418 N CB 0.304 38.852 38.487 0.101 0.000 1.179 418 N HN -0.014 nan 8.380 nan 0.000 0.513 419 D N 2.079 122.593 120.400 0.189 0.000 2.172 419 D HA -0.156 4.482 4.640 -0.004 0.000 0.196 419 D C 1.927 178.453 176.300 0.377 0.000 0.999 419 D CA 1.053 55.278 54.000 0.374 0.000 0.856 419 D CB -0.015 40.972 40.800 0.312 0.000 0.934 419 D HN 0.304 nan 8.370 nan 0.000 0.453 420 A N 0.325 123.258 122.820 0.189 0.000 1.978 420 A HA -0.138 4.180 4.320 -0.004 0.000 0.220 420 A C 2.194 179.853 177.584 0.126 0.000 1.170 420 A CA 1.005 53.127 52.037 0.142 0.000 0.636 420 A CB -0.626 18.416 19.000 0.069 0.000 0.810 420 A HN 0.301 nan 8.150 nan 0.000 0.448 421 L N -0.922 120.350 121.223 0.081 0.000 2.591 421 L HA 0.151 4.489 4.340 -0.004 0.000 0.228 421 L C -0.351 176.508 176.870 -0.017 0.000 1.133 421 L CA -0.432 54.423 54.840 0.024 0.000 0.880 421 L CB -0.265 41.787 42.059 -0.013 0.000 1.033 421 L HN 0.178 nan 8.230 nan 0.000 0.450 422 L N -0.054 121.155 121.223 -0.024 0.000 2.352 422 L HA 0.534 4.872 4.340 -0.004 0.000 0.269 422 L C 0.805 177.518 176.870 -0.262 0.000 1.034 422 L CA -0.123 54.558 54.840 -0.266 0.000 0.806 422 L CB 0.582 42.230 42.059 -0.686 0.000 1.244 422 L HN -0.020 nan 8.230 nan 0.000 0.447 423 R N 0.443 120.764 120.500 -0.297 0.000 2.390 423 R HA 0.528 4.866 4.340 -0.004 0.000 0.291 423 R C -1.400 174.696 176.300 -0.340 0.000 1.070 423 R CA -0.261 55.742 56.100 -0.160 0.000 1.014 423 R CB -0.170 30.092 30.300 -0.062 0.000 1.007 423 R HN 0.645 nan 8.270 nan 0.000 0.466 424 W N 1.801 123.206 121.300 0.174 0.000 2.936 424 W HA 0.561 5.220 4.660 -0.002 0.000 0.338 424 W C -1.583 175.016 176.519 0.135 0.000 1.121 424 W CA -1.664 55.798 57.345 0.196 0.000 1.209 424 W CB 1.647 31.215 29.460 0.181 0.000 1.420 424 W HN 0.693 nan 8.180 nan 0.000 0.516 425 P HA 0.174 nan 4.420 nan 0.000 0.274 425 P C -0.957 176.574 177.300 0.386 0.000 1.256 425 P CA -0.339 63.089 63.100 0.546 0.000 0.795 425 P CB 0.801 32.741 31.700 0.399 0.000 1.038 426 F N 1.713 121.881 119.950 0.363 0.000 2.543 426 F HA 0.109 4.634 4.527 -0.004 0.000 0.375 426 F C 0.846 176.624 175.800 -0.035 0.000 1.075 426 F CA 0.290 58.297 58.000 0.011 0.000 1.225 426 F CB 0.109 39.239 39.000 0.217 0.000 1.099 426 F HN 0.282 nan 8.300 nan 0.000 0.561 427 N N 3.629 121.897 118.700 -0.720 0.000 2.547 427 N HA 0.084 4.822 4.740 -0.004 0.000 0.285 427 N C -1.509 173.647 175.510 -0.591 0.000 1.600 427 N CA -0.285 52.475 53.050 -0.483 0.000 0.872 427 N CB 0.116 38.451 38.487 -0.253 0.000 1.412 427 N HN 0.469 nan 8.380 nan 0.000 0.489 428 Q N 0.505 119.728 119.800 -0.962 0.000 2.230 428 Q HA 0.202 4.540 4.340 -0.004 0.000 0.253 428 Q C -0.197 175.620 176.000 -0.305 0.000 0.919 428 Q CA -0.407 55.045 55.803 -0.585 0.000 0.908 428 Q CB 1.903 30.262 28.738 -0.632 0.000 1.245 428 Q HN 0.255 nan 8.270 nan 0.000 0.437 429 K N 1.063 121.327 120.400 -0.227 0.000 2.436 429 K HA 0.204 4.522 4.320 -0.004 0.000 0.275 429 K C -0.923 175.506 176.600 -0.284 0.000 0.999 429 K CA -0.048 56.106 56.287 -0.220 0.000 0.980 429 K CB 0.509 32.911 32.500 -0.164 0.000 0.919 429 K HN 0.330 nan 8.250 nan 0.000 0.484 430 V N 3.454 123.060 119.914 -0.513 0.000 2.531 430 V HA 0.234 4.351 4.120 -0.004 0.000 0.301 430 V C -0.621 175.116 176.094 -0.595 0.000 1.034 430 V CA -0.816 61.111 62.300 -0.622 0.000 0.865 430 V CB 1.991 33.208 31.823 -1.010 0.000 0.995 430 V HN 0.883 nan 8.190 nan 0.000 0.424 431 T N 6.514 120.895 114.554 -0.289 0.000 2.797 431 T HA 0.718 5.066 4.350 -0.004 0.000 0.279 431 T C -0.514 174.147 174.700 -0.065 0.000 0.991 431 T CA -0.316 61.688 62.100 -0.160 0.000 0.979 431 T CB 0.983 69.808 68.868 -0.071 0.000 0.943 431 T HN 0.360 nan 8.240 nan 0.000 0.444 432 L N 3.866 125.092 121.223 0.004 0.000 2.365 432 L HA 0.698 5.036 4.340 -0.004 0.000 0.273 432 L C -0.461 176.540 176.870 0.218 0.000 1.000 432 L CA -0.786 54.078 54.840 0.041 0.000 0.819 432 L CB 1.768 43.760 42.059 -0.112 0.000 1.284 432 L HN 0.454 nan 8.230 nan 0.000 0.418 433 M N 3.994 123.729 119.600 0.225 0.000 2.501 433 M HA 0.461 4.939 4.480 -0.004 0.000 0.293 433 M C -1.496 175.034 176.300 0.384 0.000 1.192 433 M CA -0.709 54.805 55.300 0.358 0.000 0.886 433 M CB 3.152 35.837 32.600 0.140 0.000 1.710 433 M HN 0.298 nan 8.290 nan 0.000 0.457 434 L N 3.565 125.045 121.223 0.429 0.000 2.294 434 L HA 0.564 4.902 4.340 -0.004 0.000 0.283 434 L C -1.473 175.595 176.870 0.331 0.000 1.015 434 L CA -0.269 54.772 54.840 0.333 0.000 0.831 434 L CB 0.854 43.053 42.059 0.234 0.000 1.217 434 L HN 0.643 nan 8.230 nan 0.000 0.420 435 L N 3.936 125.332 121.223 0.289 0.000 2.367 435 L HA 0.240 4.577 4.340 -0.004 0.000 0.275 435 L C -0.003 177.133 176.870 0.442 0.000 1.129 435 L CA -0.327 54.706 54.840 0.323 0.000 0.839 435 L CB 0.654 42.761 42.059 0.080 0.000 1.133 435 L HN 0.624 nan 8.230 nan 0.000 0.453 436 D N 2.845 123.558 120.400 0.523 0.000 2.325 436 D HA 0.047 4.685 4.640 -0.004 0.000 0.251 436 D C 0.761 177.042 176.300 -0.032 0.000 1.196 436 D CA -0.001 53.953 54.000 -0.076 0.000 0.866 436 D CB 1.131 41.692 40.800 -0.399 0.000 1.101 436 D HN 0.451 nan 8.370 nan 0.000 0.476 437 Q N 2.481 122.233 119.800 -0.079 0.000 2.437 437 Q HA -0.043 4.295 4.340 -0.004 0.000 0.210 437 Q C 0.575 176.517 176.000 -0.098 0.000 0.972 437 Q CA 0.495 56.258 55.803 -0.068 0.000 0.903 437 Q CB 0.223 28.945 28.738 -0.027 0.000 0.967 437 Q HN 0.464 nan 8.270 nan 0.000 0.486 438 N N 0.554 119.166 118.700 -0.147 0.000 2.299 438 N HA -0.038 4.700 4.740 -0.004 0.000 0.187 438 N C -0.012 175.412 175.510 -0.144 0.000 1.099 438 N CA 0.206 53.173 53.050 -0.138 0.000 0.867 438 N CB 0.316 38.709 38.487 -0.157 0.000 0.974 438 N HN 0.183 nan 8.380 nan 0.000 0.477 439 N N -0.514 118.085 118.700 -0.168 0.000 2.741 439 N HA -0.269 4.469 4.740 -0.004 0.000 0.250 439 N C 0.953 176.283 175.510 -0.301 0.000 1.115 439 N CA 1.173 54.101 53.050 -0.203 0.000 0.724 439 N CB -1.041 37.412 38.487 -0.057 0.000 1.090 439 N HN 0.437 nan 8.380 nan 0.000 0.558 440 R N -0.657 119.654 120.500 -0.314 0.000 2.055 440 R HA 0.543 4.880 4.340 -0.004 0.000 0.221 440 R C 1.289 177.425 176.300 -0.273 0.000 1.154 440 R CA 1.868 57.822 56.100 -0.242 0.000 0.975 440 R CB -0.935 29.252 30.300 -0.188 0.000 0.869 440 R HN 0.763 nan 8.270 nan 0.000 0.437 441 E N 2.127 122.142 120.200 -0.308 0.000 2.373 441 E HA 0.501 4.849 4.350 -0.004 0.000 0.251 441 E C -1.278 175.265 176.600 -0.096 0.000 0.923 441 E CA -0.779 55.511 56.400 -0.184 0.000 0.798 441 E CB 0.103 29.770 29.700 -0.056 0.000 1.303 441 E HN 0.619 nan 8.360 nan 0.000 0.412 442 H N 0.177 119.306 119.070 0.098 0.000 2.551 442 H HA 0.458 5.012 4.556 -0.004 0.000 0.358 442 H C 0.333 175.750 175.328 0.149 0.000 1.151 442 H CA -0.684 55.471 56.048 0.178 0.000 1.374 442 H CB 1.745 31.574 29.762 0.111 0.000 1.473 442 H HN 0.368 nan 8.280 nan 0.000 0.574 443 V N 4.038 124.105 119.914 0.255 0.000 2.465 443 V HA 0.269 4.387 4.120 -0.004 0.000 0.279 443 V C 0.584 176.696 176.094 0.031 0.000 1.045 443 V CA -0.192 62.084 62.300 -0.041 0.000 0.938 443 V CB 0.987 32.597 31.823 -0.355 0.000 0.986 443 V HN 0.580 nan 8.190 nan 0.000 0.467 444 I N 3.167 123.727 120.570 -0.016 0.000 3.004 444 I HA 0.700 4.868 4.170 -0.004 0.000 0.305 444 I C -1.974 174.222 176.117 0.132 0.000 1.312 444 I CA -0.269 61.114 61.300 0.138 0.000 0.992 444 I CB 2.613 40.692 38.000 0.131 0.000 1.282 444 I HN 0.698 nan 8.210 nan 0.000 0.449 445 D N 3.663 124.217 120.400 0.256 0.000 2.622 445 D HA 0.852 5.490 4.640 -0.004 0.000 0.255 445 D C -1.849 174.536 176.300 0.142 0.000 1.246 445 D CA -0.016 54.112 54.000 0.213 0.000 0.795 445 D CB 2.567 43.565 40.800 0.330 0.000 1.369 445 D HN 0.903 nan 8.370 nan 0.000 0.425 446 A N 0.526 123.399 122.820 0.090 0.000 2.604 446 A HA 0.765 5.082 4.320 -0.004 0.000 0.295 446 A C -1.769 175.821 177.584 0.009 0.000 1.067 446 A CA -0.717 51.277 52.037 -0.071 0.000 0.683 446 A CB 0.914 19.867 19.000 -0.079 0.000 1.281 446 A HN 0.690 nan 8.150 nan 0.000 0.407 447 F N -1.131 118.818 119.950 -0.002 0.000 2.686 447 F HA 0.842 5.367 4.527 -0.003 0.000 0.311 447 F C -0.703 175.053 175.800 -0.072 0.000 1.128 447 F CA -1.120 56.867 58.000 -0.021 0.000 0.946 447 F CB 1.129 40.133 39.000 0.007 0.000 1.336 447 F HN 0.596 nan 8.300 nan 0.000 0.457 448 R N 1.164 121.811 120.500 0.246 0.000 2.474 448 R HA 0.573 4.911 4.340 -0.004 0.000 0.295 448 R C -2.686 173.673 176.300 0.099 0.000 0.980 448 R CA -1.725 54.423 56.100 0.080 0.000 0.934 448 R CB 1.546 31.839 30.300 -0.011 0.000 1.101 448 R HN 0.387 nan 8.270 nan 0.000 0.469 449 P HA -0.084 nan 4.420 nan 0.000 0.267 449 P C -0.822 176.217 177.300 -0.434 0.000 1.200 449 P CA 0.002 62.712 63.100 -0.651 0.000 0.772 449 P CB 0.473 31.596 31.700 -0.962 0.000 0.855 450 D N 2.307 122.461 120.400 -0.410 0.000 2.468 450 D HA 0.016 4.654 4.640 -0.004 0.000 0.218 450 D C 0.947 177.265 176.300 0.031 0.000 1.155 450 D CA -0.181 53.777 54.000 -0.069 0.000 0.924 450 D CB 0.006 40.847 40.800 0.069 0.000 1.029 450 D HN -0.069 nan 8.370 nan 0.000 0.515 451 V N 3.175 123.088 119.914 -0.002 0.000 2.636 451 V HA -0.281 3.837 4.120 -0.004 0.000 0.258 451 V C 2.369 178.546 176.094 0.139 0.000 1.092 451 V CA 2.408 64.754 62.300 0.077 0.000 1.110 451 V CB -1.210 30.636 31.823 0.038 0.000 0.685 451 V HN 0.784 nan 8.190 nan 0.000 0.481 452 T N -3.982 110.643 114.554 0.118 0.000 3.065 452 T HA 0.072 4.420 4.350 -0.004 0.000 0.252 452 T C 1.051 175.832 174.700 0.135 0.000 1.099 452 T CA 0.677 62.843 62.100 0.110 0.000 1.063 452 T CB 0.094 69.005 68.868 0.073 0.000 0.948 452 T HN 0.350 nan 8.240 nan 0.000 0.506 453 S N 1.747 117.568 115.700 0.201 0.000 2.576 453 S HA 0.270 4.738 4.470 -0.004 0.000 0.276 453 S C 1.652 176.356 174.600 0.173 0.000 1.339 453 S CA -0.042 58.277 58.200 0.198 0.000 1.039 453 S CB 0.819 64.195 63.200 0.294 0.000 0.902 453 S HN 0.565 nan 8.310 nan 0.000 0.516 454 S N 3.365 119.106 115.700 0.068 0.000 2.474 454 S HA -0.062 4.405 4.470 -0.004 0.000 0.235 454 S C 1.760 176.328 174.600 -0.053 0.000 0.997 454 S CA 1.092 59.301 58.200 0.015 0.000 0.949 454 S CB -0.467 62.721 63.200 -0.021 0.000 0.766 454 S HN 0.614 nan 8.310 nan 0.000 0.517 455 S N 1.035 116.653 115.700 -0.135 0.000 2.442 455 S HA 0.109 4.577 4.470 -0.004 0.000 0.236 455 S C 0.595 174.805 174.600 -0.649 0.000 1.007 455 S CA 1.018 58.946 58.200 -0.453 0.000 0.965 455 S CB -0.398 62.395 63.200 -0.678 0.000 0.773 455 S HN 0.728 nan 8.310 nan 0.000 0.504 456 F N 0.752 120.797 119.950 0.158 0.000 2.661 456 F HA 0.340 4.865 4.527 -0.003 0.000 0.306 456 F C 0.858 176.869 175.800 0.351 0.000 1.094 456 F CA -0.571 57.599 58.000 0.284 0.000 1.254 456 F CB 0.176 39.382 39.000 0.342 0.000 1.040 456 F HN -0.048 nan 8.300 nan 0.000 0.562 457 Q N 0.961 120.922 119.800 0.269 0.000 2.318 457 Q HA 0.199 4.537 4.340 -0.004 0.000 0.222 457 Q C 0.391 176.313 176.000 -0.130 0.000 1.003 457 Q CA -0.651 55.260 55.803 0.181 0.000 0.936 457 Q CB 0.707 29.479 28.738 0.056 0.000 1.204 457 Q HN 0.263 nan 8.270 nan 0.000 0.524 458 R N 1.393 121.576 120.500 -0.530 0.000 2.538 458 R HA 0.076 4.414 4.340 -0.004 0.000 0.282 458 R C -2.118 173.767 176.300 -0.693 0.000 1.009 458 R CA -0.927 54.316 56.100 -1.428 0.000 1.063 458 R CB -0.141 29.323 30.300 -1.393 0.000 0.945 458 R HN 0.252 nan 8.270 nan 0.000 0.414 459 P HA -0.032 nan 4.420 nan 0.000 0.268 459 P C -0.341 176.809 177.300 -0.250 0.000 1.205 459 P CA -0.216 62.693 63.100 -0.319 0.000 0.771 459 P CB 1.098 32.651 31.700 -0.245 0.000 0.858 460 V N 1.823 121.626 119.914 -0.183 0.000 3.455 460 V HA 0.104 4.222 4.120 -0.004 0.000 0.250 460 V C 0.682 176.705 176.094 -0.118 0.000 1.230 460 V CA 0.847 63.063 62.300 -0.140 0.000 1.105 460 V CB -0.478 31.276 31.823 -0.115 0.000 0.850 460 V HN 0.502 nan 8.190 nan 0.000 0.461 461 N N 0.242 118.866 118.700 -0.126 0.000 2.502 461 N HA 0.207 4.945 4.740 -0.004 0.000 0.280 461 N C 0.533 175.960 175.510 -0.137 0.000 1.223 461 N CA -0.167 52.812 53.050 -0.118 0.000 0.966 461 N CB 1.225 39.644 38.487 -0.112 0.000 1.203 461 N HN 0.058 nan 8.380 nan 0.000 0.565 462 D N -0.235 120.081 120.400 -0.140 0.000 2.178 462 D HA -0.051 4.587 4.640 -0.004 0.000 0.201 462 D C -0.328 175.845 176.300 -0.211 0.000 0.980 462 D CA 1.447 55.348 54.000 -0.165 0.000 0.842 462 D CB 0.336 41.032 40.800 -0.173 0.000 0.948 462 D HN 0.310 nan 8.370 nan 0.000 0.472 463 M N -0.273 119.197 119.600 -0.217 0.000 2.484 463 M HA 0.305 4.783 4.480 -0.004 0.000 0.289 463 M C -0.858 175.324 176.300 -0.198 0.000 1.206 463 M CA -1.031 54.122 55.300 -0.246 0.000 0.892 463 M CB 2.260 34.675 32.600 -0.309 0.000 1.712 463 M HN -0.255 nan 8.290 nan 0.000 0.462 464 N N 1.034 119.607 118.700 -0.211 0.000 2.405 464 N HA 0.449 5.187 4.740 -0.004 0.000 0.269 464 N C -0.563 174.843 175.510 -0.173 0.000 1.249 464 N CA -0.391 52.545 53.050 -0.191 0.000 0.974 464 N CB 0.762 39.114 38.487 -0.224 0.000 1.204 464 N HN 0.516 nan 8.380 nan 0.000 0.565 465 I N 1.252 121.725 120.570 -0.161 0.000 2.618 465 I HA 0.001 4.168 4.170 -0.004 0.000 0.284 465 I C 1.000 177.008 176.117 -0.181 0.000 1.146 465 I CA -0.358 60.855 61.300 -0.146 0.000 1.425 465 I CB -0.553 37.367 38.000 -0.134 0.000 1.383 465 I HN 0.432 nan 8.210 nan 0.000 0.562 466 A N 5.711 128.438 122.820 -0.154 0.000 2.445 466 A HA 0.372 4.690 4.320 -0.004 0.000 0.242 466 A C 0.384 177.906 177.584 -0.103 0.000 1.075 466 A CA 0.005 51.972 52.037 -0.116 0.000 0.777 466 A CB 0.439 19.395 19.000 -0.073 0.000 1.013 466 A HN 0.724 nan 8.150 nan 0.000 0.493 467 S N 0.197 115.962 115.700 0.109 0.000 2.540 467 S HA 0.797 5.265 4.470 -0.004 0.000 0.275 467 S C 0.138 174.986 174.600 0.413 0.000 1.123 467 S CA 0.461 58.789 58.200 0.214 0.000 0.907 467 S CB 1.400 64.625 63.200 0.042 0.000 1.081 467 S HN 2.221 nan 8.310 nan 0.000 0.476 468 G N 1.799 110.808 108.800 0.348 0.000 2.401 468 G HA2 0.158 4.116 3.960 -0.004 0.000 0.068 468 G HA3 0.158 4.116 3.960 -0.004 0.000 0.068 468 G C -1.295 173.568 174.900 -0.063 0.000 0.911 468 G CA 0.321 45.482 45.100 0.102 0.000 1.242 468 G HN 0.995 nan 8.290 nan 0.000 0.504 469 C N 3.277 122.397 119.300 -0.299 0.000 2.409 469 C HA 0.514 4.972 4.460 -0.004 0.000 0.297 469 C C -0.822 173.912 174.990 -0.426 0.000 1.083 469 C CA -0.635 58.251 59.018 -0.220 0.000 1.515 469 C CB 1.295 29.079 27.740 0.074 0.000 1.869 469 C HN 0.546 nan 8.230 nan 0.000 0.413 470 P HA -0.085 nan 4.420 nan 0.000 0.220 470 P C 0.463 177.676 177.300 -0.146 0.000 1.148 470 P CA 1.292 64.281 63.100 -0.185 0.000 0.803 470 P CB 0.419 32.117 31.700 -0.003 0.000 0.782 471 L N -1.562 119.555 121.223 -0.178 0.000 3.094 471 L HA 0.258 4.596 4.340 -0.004 0.000 0.254 471 L C 1.636 178.452 176.870 -0.091 0.000 1.298 471 L CA -0.606 54.011 54.840 -0.372 0.000 1.050 471 L CB -0.525 41.205 42.059 -0.547 0.000 1.420 471 L HN -0.213 nan 8.230 nan 0.000 0.548 472 F N 1.024 120.912 119.950 -0.103 0.000 2.065 472 F HA -0.196 4.329 4.527 -0.004 0.000 0.298 472 F C 0.966 176.787 175.800 0.035 0.000 1.112 472 F CA 0.780 58.761 58.000 -0.032 0.000 1.212 472 F CB 0.170 39.145 39.000 -0.040 0.000 0.975 472 F HN 0.297 nan 8.300 nan 0.000 0.476 473 C N 1.017 120.335 119.300 0.030 0.000 2.701 473 C HA 0.498 4.956 4.460 -0.004 0.000 0.336 473 C C -2.770 172.252 174.990 0.054 0.000 1.123 473 C CA -1.825 57.134 59.018 -0.098 0.000 1.326 473 C CB 1.018 28.595 27.740 -0.272 0.000 1.833 473 C HN 0.078 nan 8.230 nan 0.000 0.473 474 P HA 0.107 nan 4.420 nan 0.000 0.268 474 P C 0.751 177.927 177.300 -0.206 0.000 1.204 474 P CA 0.111 62.996 63.100 -0.359 0.000 0.768 474 P CB 0.789 32.328 31.700 -0.269 0.000 0.842 475 V N 2.644 122.440 119.914 -0.197 0.000 2.392 475 V HA -0.280 3.837 4.120 -0.004 0.000 0.249 475 V C 2.288 178.352 176.094 -0.051 0.000 1.059 475 V CA 2.771 65.028 62.300 -0.072 0.000 1.051 475 V CB -1.341 30.453 31.823 -0.049 0.000 0.658 475 V HN 0.705 nan 8.190 nan 0.000 0.455 476 S N 0.165 115.818 115.700 -0.079 0.000 2.343 476 S HA -0.300 4.168 4.470 -0.004 0.000 0.219 476 S C 1.883 176.467 174.600 -0.026 0.000 1.033 476 S CA 1.753 59.928 58.200 -0.043 0.000 1.014 476 S CB -0.454 62.715 63.200 -0.052 0.000 0.915 476 S HN 0.626 nan 8.310 nan 0.000 0.435 477 K N 1.449 121.817 120.400 -0.052 0.000 2.037 477 K HA -0.249 4.069 4.320 -0.004 0.000 0.232 477 K C 1.423 178.032 176.600 0.015 0.000 0.957 477 K CA 1.889 58.159 56.287 -0.029 0.000 1.069 477 K CB -0.655 31.789 32.500 -0.093 0.000 0.686 477 K HN 0.621 nan 8.250 nan 0.000 0.547 478 M N -0.693 118.858 119.600 -0.083 0.000 1.675 478 M HA 0.223 4.700 4.480 -0.004 0.000 0.143 478 M C 1.121 177.452 176.300 0.051 0.000 1.189 478 M CA 1.720 57.025 55.300 0.010 0.000 0.675 478 M CB -0.581 31.790 32.600 -0.382 0.000 0.986 478 M HN 0.751 nan 8.290 nan 0.000 0.353 479 E N -1.696 118.551 120.200 0.078 0.000 4.277 479 E HA -0.235 4.112 4.350 -0.004 0.000 0.189 479 E C 1.348 178.022 176.600 0.123 0.000 1.264 479 E CA 3.145 59.631 56.400 0.144 0.000 2.321 479 E CB -2.661 27.142 29.700 0.171 0.000 1.841 479 E HN 1.633 nan 8.360 nan 0.000 0.373 480 A N 1.862 124.733 122.820 0.086 0.000 2.802 480 A HA 0.517 4.835 4.320 -0.004 0.000 0.204 480 A C 2.228 179.850 177.584 0.063 0.000 1.677 480 A CA 3.029 55.105 52.037 0.065 0.000 1.023 480 A CB -1.153 17.872 19.000 0.042 0.000 1.619 480 A HN 2.087 nan 8.150 nan 0.000 0.751 481 K N -1.364 119.064 120.400 0.047 0.000 2.958 481 K HA 0.233 4.551 4.320 -0.004 0.000 0.358 481 K C 0.634 177.265 176.600 0.051 0.000 0.994 481 K CA 1.225 57.534 56.287 0.036 0.000 1.119 481 K CB -1.331 31.182 32.500 0.022 0.000 0.961 481 K HN 1.259 nan 8.250 nan 0.000 0.529 482 N N -2.723 115.995 118.700 0.029 0.000 5.901 482 N HA -0.157 4.581 4.740 -0.004 0.000 0.387 482 N C -0.004 175.476 175.510 -0.050 0.000 1.106 482 N CA 1.199 54.257 53.050 0.013 0.000 2.316 482 N CB -0.817 37.776 38.487 0.176 0.000 0.641 482 N HN 0.994 nan 8.380 nan 0.000 0.638 483 S N -1.249 114.327 115.700 -0.207 0.000 2.506 483 S HA 0.320 4.788 4.470 -0.004 0.000 0.245 483 S C 0.352 174.783 174.600 -0.281 0.000 1.088 483 S CA -0.450 57.619 58.200 -0.218 0.000 1.099 483 S CB -0.286 62.779 63.200 -0.226 0.000 0.805 483 S HN 0.549 nan 8.310 nan 0.000 0.461 484 Y N 0.593 120.867 120.300 -0.044 0.000 2.436 484 Y HA 0.310 4.858 4.550 -0.003 0.000 0.288 484 Y C 0.848 176.681 175.900 -0.112 0.000 1.112 484 Y CA -0.120 57.950 58.100 -0.050 0.000 1.220 484 Y CB 0.342 38.767 38.460 -0.059 0.000 1.073 484 Y HN 0.225 nan 8.280 nan 0.000 0.552 485 V N 2.157 122.065 119.914 -0.010 0.000 2.347 485 V HA 0.410 4.527 4.120 -0.004 0.000 0.280 485 V C -0.336 175.727 176.094 -0.052 0.000 1.021 485 V CA -0.784 61.429 62.300 -0.144 0.000 0.847 485 V CB 1.270 32.970 31.823 -0.204 0.000 0.990 485 V HN 0.103 nan 8.190 nan 0.000 0.444 486 R N 3.291 123.773 120.500 -0.030 0.000 2.621 486 R HA 0.371 4.709 4.340 -0.004 0.000 0.284 486 R C -0.826 175.484 176.300 0.017 0.000 0.998 486 R CA -0.503 55.601 56.100 0.006 0.000 0.895 486 R CB 1.335 31.650 30.300 0.024 0.000 1.195 486 R HN 0.754 nan 8.270 nan 0.000 0.450 487 D N 2.895 123.307 120.400 0.019 0.000 2.708 487 D HA -0.214 4.423 4.640 -0.004 0.000 0.236 487 D C -0.484 175.828 176.300 0.021 0.000 1.146 487 D CA 1.956 55.970 54.000 0.024 0.000 0.662 487 D CB -0.753 40.066 40.800 0.031 0.000 1.059 487 D HN 0.908 nan 8.370 nan 0.000 0.428 488 D N -1.950 118.467 120.400 0.028 0.000 2.723 488 D HA -0.192 4.446 4.640 -0.004 0.000 0.236 488 D C -0.563 175.761 176.300 0.040 0.000 1.138 488 D CA 1.478 55.515 54.000 0.062 0.000 0.676 488 D CB -0.885 39.954 40.800 0.065 0.000 1.069 488 D HN 0.722 nan 8.370 nan 0.000 0.430 489 A N -0.383 122.401 122.820 -0.060 0.000 2.604 489 A HA 0.745 5.063 4.320 -0.004 0.000 0.295 489 A C -0.392 177.004 177.584 -0.313 0.000 1.067 489 A CA -0.470 51.460 52.037 -0.178 0.000 0.683 489 A CB 1.259 20.123 19.000 -0.226 0.000 1.281 489 A HN 0.649 nan 8.150 nan 0.000 0.407 490 I N -2.404 117.901 120.570 -0.442 0.000 3.002 490 I HA 0.931 5.099 4.170 -0.004 0.000 0.310 490 I C -1.587 174.276 176.117 -0.422 0.000 1.087 490 I CA -1.094 59.996 61.300 -0.350 0.000 1.017 490 I CB 2.152 39.878 38.000 -0.457 0.000 1.226 490 I HN 0.416 nan 8.210 nan 0.000 0.443 491 F N 4.056 123.941 119.950 -0.109 0.000 2.493 491 F HA 0.605 5.130 4.527 -0.004 0.000 0.329 491 F C -0.259 175.520 175.800 -0.034 0.000 1.126 491 F CA -0.711 57.240 58.000 -0.081 0.000 0.937 491 F CB 1.851 40.820 39.000 -0.052 0.000 1.146 491 F HN 0.170 nan 8.300 nan 0.000 0.442 492 I N 3.018 123.669 120.570 0.135 0.000 2.460 492 I HA 0.421 4.588 4.170 -0.004 0.000 0.298 492 I C -0.467 175.762 176.117 0.187 0.000 0.989 492 I CA -0.858 60.546 61.300 0.172 0.000 1.173 492 I CB 1.916 40.042 38.000 0.210 0.000 1.338 492 I HN 0.576 nan 8.210 nan 0.000 0.456 493 K N 4.124 124.611 120.400 0.146 0.000 2.427 493 K HA 0.815 5.133 4.320 -0.004 0.000 0.252 493 K C -1.532 175.123 176.600 0.093 0.000 0.931 493 K CA -0.476 55.860 56.287 0.081 0.000 0.793 493 K CB 2.460 34.963 32.500 0.006 0.000 1.211 493 K HN 0.766 nan 8.250 nan 0.000 0.426 494 A N 4.577 127.444 122.820 0.079 0.000 2.401 494 A HA 0.745 5.063 4.320 -0.004 0.000 0.310 494 A C -1.101 176.502 177.584 0.033 0.000 1.075 494 A CA -0.848 51.239 52.037 0.085 0.000 0.746 494 A CB 0.776 19.888 19.000 0.186 0.000 1.277 494 A HN 0.698 nan 8.150 nan 0.000 0.425 495 I N 2.325 122.919 120.570 0.040 0.000 2.468 495 I HA 0.286 4.454 4.170 -0.004 0.000 0.284 495 I C -0.956 175.187 176.117 0.043 0.000 1.038 495 I CA -0.735 60.588 61.300 0.039 0.000 1.083 495 I CB 2.018 40.022 38.000 0.007 0.000 1.223 495 I HN 0.297 nan 8.210 nan 0.000 0.443 496 V N 5.074 125.067 119.914 0.131 0.000 2.364 496 V HA 0.138 4.256 4.120 -0.004 0.000 0.272 496 V C 0.358 176.492 176.094 0.067 0.000 1.036 496 V CA -0.494 61.875 62.300 0.115 0.000 0.880 496 V CB 1.417 33.417 31.823 0.297 0.000 0.991 496 V HN 0.694 nan 8.190 nan 0.000 0.460 497 D N 4.164 124.554 120.400 -0.016 0.000 2.458 497 D HA 0.062 4.700 4.640 -0.004 0.000 0.243 497 D C 0.672 176.958 176.300 -0.022 0.000 1.146 497 D CA -0.014 53.969 54.000 -0.028 0.000 0.877 497 D CB 1.272 42.029 40.800 -0.071 0.000 1.176 497 D HN 0.493 nan 8.370 nan 0.000 0.461 498 L N 2.922 124.148 121.223 0.006 0.000 2.592 498 L HA 0.046 4.384 4.340 -0.004 0.000 0.227 498 L C 1.014 177.878 176.870 -0.010 0.000 1.127 498 L CA -0.068 54.783 54.840 0.017 0.000 0.884 498 L CB -0.103 41.990 42.059 0.056 0.000 1.065 498 L HN 0.314 nan 8.230 nan 0.000 0.457 499 T N 1.335 115.869 114.554 -0.033 0.000 2.800 499 T HA 0.153 4.501 4.350 -0.004 0.000 0.283 499 T C 1.255 175.925 174.700 -0.049 0.000 0.999 499 T CA 1.286 63.363 62.100 -0.038 0.000 1.176 499 T CB 0.454 69.291 68.868 -0.051 0.000 0.973 499 T HN 0.672 nan 8.240 nan 0.000 0.519 500 G N 2.672 111.454 108.800 -0.030 0.000 2.195 500 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.246 500 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.246 500 G C 0.083 174.976 174.900 -0.013 0.000 0.984 500 G CA -0.073 45.009 45.100 -0.030 0.000 0.633 500 G HN 0.647 nan 8.290 nan 0.000 0.525 501 L N 0.000 121.226 121.223 0.005 0.000 2.949 501 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 501 L CA 0.000 54.862 54.840 0.036 0.000 0.813 501 L CB 0.000 42.104 42.059 0.074 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502