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 3gis_1_Z DATA FIRST_RESID 350 DATA SEQUENCE PcFRANcEYQ cQPLNQTSYL cVcAEGFAPI PXXPHRcQLF cNQTAcPADc DATA SEQUENCE DPNTQAScEc PEGYILDDGF IcTDIDEcEN GGFcSGVcHN LPGTFEcIcG DATA SEQUENCE PDSALAGQIG TDcD 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 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P C 0.000 177.277 177.300 -0.039 0.000 1.155 350 P CA 0.000 63.132 63.100 0.053 0.000 0.800 350 P CB 0.000 31.782 31.700 0.137 0.000 0.726 351 c N -0.669 117.864 118.600 -0.112 0.000 2.626 351 c HA 0.299 4.869 4.570 -0.000 0.000 0.266 351 c C 2.558 176.515 174.090 -0.222 0.000 1.317 351 c CA 0.689 56.862 56.329 -0.261 0.000 1.716 351 c CB -1.939 40.463 42.510 -0.180 0.000 1.819 351 c HN 0.448 nan 8.230 nan 0.000 0.578 352 F N 0.959 120.826 119.950 -0.139 0.000 2.051 352 F HA 0.020 4.547 4.527 -0.000 0.000 0.296 352 F C 2.529 178.255 175.800 -0.123 0.000 1.122 352 F CA 1.739 59.674 58.000 -0.108 0.000 1.201 352 F CB -0.980 37.980 39.000 -0.066 0.000 0.978 352 F HN 0.348 nan 8.300 nan 0.000 0.472 353 R N 0.451 120.880 120.500 -0.118 0.000 2.423 353 R HA 0.701 5.041 4.340 -0.000 0.000 0.248 353 R C 0.493 176.694 176.300 -0.164 0.000 1.019 353 R CA 0.452 56.489 56.100 -0.104 0.000 1.119 353 R CB -1.650 28.621 30.300 -0.050 0.000 1.176 353 R HN 1.511 nan 8.270 nan 0.000 0.526 354 A N -0.759 121.881 122.820 -0.300 0.000 2.312 354 A HA 0.578 4.898 4.320 -0.000 0.000 0.326 354 A C 0.544 177.955 177.584 -0.288 0.000 1.172 354 A CA 0.084 51.839 52.037 -0.470 0.000 0.821 354 A CB 0.512 18.857 19.000 -1.091 0.000 1.166 354 A HN 0.819 nan 8.150 nan 0.000 0.493 355 N N 1.031 119.592 118.700 -0.231 0.000 2.761 355 N HA 0.392 5.132 4.740 -0.000 0.000 0.317 355 N C -0.236 175.262 175.510 -0.020 0.000 1.546 355 N CA -0.302 52.656 53.050 -0.154 0.000 1.015 355 N CB -0.021 38.338 38.487 -0.214 0.000 1.343 355 N HN 0.713 nan 8.380 nan 0.000 0.504 356 c N 1.129 119.718 118.600 -0.019 0.000 2.627 356 c HA 0.112 4.682 4.570 -0.000 0.000 0.404 356 c C 1.855 175.996 174.090 0.084 0.000 1.340 356 c CA -0.294 56.089 56.329 0.091 0.000 1.758 356 c CB -0.952 41.576 42.510 0.030 0.000 2.501 356 c HN 0.733 nan 8.230 nan 0.000 0.588 357 E N 1.069 121.356 120.200 0.145 0.000 2.033 357 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 357 E C 1.374 178.017 176.600 0.072 0.000 1.011 357 E CA 1.871 58.326 56.400 0.093 0.000 0.815 357 E CB -0.109 29.632 29.700 0.069 0.000 0.755 357 E HN 0.902 nan 8.360 nan 0.000 0.451 358 Y N 0.321 120.590 120.300 -0.052 0.000 2.159 358 Y HA 0.065 4.615 4.550 -0.000 0.000 0.285 358 Y C 0.815 176.676 175.900 -0.065 0.000 1.106 358 Y CA 1.060 59.103 58.100 -0.094 0.000 1.095 358 Y CB 0.420 38.789 38.460 -0.151 0.000 1.015 358 Y HN -0.112 nan 8.280 nan 0.000 0.491 359 Q N -0.449 119.202 119.800 -0.248 0.000 2.377 359 Q HA 0.382 4.721 4.340 -0.000 0.000 0.279 359 Q C -1.984 173.962 176.000 -0.089 0.000 1.049 359 Q CA -0.884 54.733 55.803 -0.311 0.000 0.825 359 Q CB 2.220 30.664 28.738 -0.490 0.000 1.401 359 Q HN 0.392 nan 8.270 nan 0.000 0.404 360 c N 2.551 121.092 118.600 -0.098 0.000 2.351 360 c HA 0.598 5.168 4.570 -0.000 0.000 0.326 360 c C -0.790 173.290 174.090 -0.017 0.000 1.272 360 c CA -0.057 56.244 56.329 -0.047 0.000 1.650 360 c CB 1.236 43.658 42.510 -0.147 0.000 2.257 360 c HN 0.929 nan 8.230 nan 0.000 0.505 361 Q N 6.683 126.517 119.800 0.056 0.000 2.339 361 Q HA 0.486 4.826 4.340 -0.000 0.000 0.268 361 Q C -2.417 173.639 176.000 0.093 0.000 1.027 361 Q CA -1.605 54.230 55.803 0.053 0.000 0.759 361 Q CB 2.092 30.862 28.738 0.052 0.000 1.244 361 Q HN 0.608 nan 8.270 nan 0.000 0.464 362 P HA 0.030 nan 4.420 nan 0.000 0.276 362 P C -0.308 177.029 177.300 0.061 0.000 1.230 362 P CA 0.113 63.266 63.100 0.088 0.000 0.776 362 P CB 1.289 33.019 31.700 0.050 0.000 0.888 363 L N 2.141 123.400 121.223 0.060 0.000 2.316 363 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 363 L C 1.151 178.034 176.870 0.022 0.000 1.070 363 L CA 0.936 55.795 54.840 0.031 0.000 0.820 363 L CB -0.498 41.570 42.059 0.016 0.000 0.992 363 L HN 0.497 nan 8.230 nan 0.000 0.466 364 N N -3.590 115.125 118.700 0.026 0.000 3.689 364 N HA 0.177 4.917 4.740 -0.000 0.000 0.340 364 N C 0.605 176.130 175.510 0.025 0.000 1.466 364 N CA 0.057 53.118 53.050 0.019 0.000 0.673 364 N CB -0.041 38.452 38.487 0.010 0.000 3.077 364 N HN -0.245 nan 8.380 nan 0.000 0.535 365 Q N -0.673 119.138 119.800 0.019 0.000 2.163 365 Q HA 0.111 4.450 4.340 -0.000 0.000 0.198 365 Q C 1.804 177.821 176.000 0.028 0.000 0.954 365 Q CA 2.057 57.872 55.803 0.020 0.000 0.851 365 Q CB -1.244 27.501 28.738 0.012 0.000 0.928 365 Q HN 0.819 nan 8.270 nan 0.000 0.459 366 T N -4.527 110.040 114.554 0.023 0.000 3.014 366 T HA 0.550 4.900 4.350 -0.000 0.000 0.250 366 T C 1.081 175.796 174.700 0.025 0.000 1.060 366 T CA 0.831 62.945 62.100 0.023 0.000 1.040 366 T CB 0.170 69.042 68.868 0.007 0.000 0.971 366 T HN 0.729 nan 8.240 nan 0.000 0.497 367 S N 0.489 116.199 115.700 0.016 0.000 2.566 367 S HA 0.772 5.242 4.470 -0.000 0.000 0.298 367 S C -0.744 173.878 174.600 0.037 0.000 1.083 367 S CA -1.203 56.979 58.200 -0.031 0.000 0.978 367 S CB 1.149 64.305 63.200 -0.073 0.000 1.073 367 S HN 0.597 nan 8.310 nan 0.000 0.491 368 Y N -0.017 120.280 120.300 -0.005 0.000 2.638 368 Y HA 0.876 5.426 4.550 0.000 0.000 0.339 368 Y C -1.490 174.411 175.900 0.001 0.000 1.084 368 Y CA -2.125 55.972 58.100 -0.005 0.000 1.068 368 Y CB 1.073 39.527 38.460 -0.009 0.000 1.294 368 Y HN 0.711 nan 8.280 nan 0.000 0.480 369 L N 1.398 122.785 121.223 0.272 0.000 2.464 369 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 369 L C -1.540 175.483 176.870 0.255 0.000 0.965 369 L CA -0.710 54.225 54.840 0.158 0.000 0.833 369 L CB 1.740 43.836 42.059 0.061 0.000 1.296 369 L HN 0.999 nan 8.230 nan 0.000 0.405 370 c N 4.456 123.204 118.600 0.247 0.000 2.499 370 c HA 0.681 5.251 4.570 -0.000 0.000 0.386 370 c C 0.344 174.517 174.090 0.138 0.000 1.293 370 c CA -0.528 55.922 56.329 0.202 0.000 1.884 370 c CB -0.082 42.565 42.510 0.228 0.000 2.509 370 c HN 0.572 nan 8.230 nan 0.000 0.566 371 V N 3.227 123.223 119.914 0.136 0.000 2.919 371 V HA 0.599 4.719 4.120 -0.000 0.000 0.316 371 V C 0.131 176.367 176.094 0.237 0.000 1.077 371 V CA -0.535 61.854 62.300 0.148 0.000 0.977 371 V CB 1.645 33.551 31.823 0.139 0.000 1.039 371 V HN 1.001 nan 8.190 nan 0.000 0.441 372 c N 1.050 119.748 118.600 0.164 0.000 2.668 372 c HA 0.897 5.467 4.570 -0.000 0.000 0.355 372 c C 0.833 174.773 174.090 -0.250 0.000 1.277 372 c CA -0.720 55.611 56.329 0.002 0.000 1.787 372 c CB 1.504 44.006 42.510 -0.012 0.000 2.233 372 c HN 1.074 nan 8.230 nan 0.000 0.495 373 A N 0.486 122.733 122.820 -0.954 0.000 2.327 373 A HA 0.474 4.794 4.320 -0.000 0.000 0.255 373 A C -0.022 177.497 177.584 -0.107 0.000 1.099 373 A CA 0.116 51.690 52.037 -0.772 0.000 0.801 373 A CB 0.053 18.365 19.000 -1.147 0.000 1.062 373 A HN 0.854 nan 8.150 nan 0.000 0.496 374 E N -0.242 119.956 120.200 -0.003 0.000 2.351 374 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 374 E C 0.949 177.650 176.600 0.168 0.000 1.031 374 E CA 1.408 57.858 56.400 0.083 0.000 0.911 374 E CB -0.164 29.568 29.700 0.052 0.000 0.986 374 E HN 1.489 nan 8.360 nan 0.000 0.446 375 G N 3.395 112.278 108.800 0.137 0.000 2.231 375 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 375 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 375 G C -0.208 174.636 174.900 -0.094 0.000 0.996 375 G CA -0.166 44.936 45.100 0.003 0.000 0.645 375 G HN 0.363 nan 8.290 nan 0.000 0.498 376 F N 1.295 121.228 119.950 -0.028 0.000 2.523 376 F HA 0.873 5.400 4.527 -0.000 0.000 0.329 376 F C 0.518 176.305 175.800 -0.021 0.000 1.061 376 F CA -0.536 57.454 58.000 -0.017 0.000 0.967 376 F CB 2.217 41.154 39.000 -0.104 0.000 1.218 376 F HN 0.425 nan 8.300 nan 0.000 0.480 377 A N 1.965 124.863 122.820 0.130 0.000 2.486 377 A HA 0.807 5.127 4.320 -0.000 0.000 0.300 377 A C -2.932 174.630 177.584 -0.037 0.000 1.048 377 A CA -1.935 50.063 52.037 -0.065 0.000 0.696 377 A CB 1.336 20.080 19.000 -0.426 0.000 1.278 377 A HN 0.446 nan 8.150 nan 0.000 0.405 378 P HA 0.260 nan 4.420 nan 0.000 0.270 378 P C -0.768 176.503 177.300 -0.049 0.000 1.221 378 P CA 0.235 63.318 63.100 -0.029 0.000 0.788 378 P CB 0.352 32.038 31.700 -0.024 0.000 0.904 379 I N 2.542 123.089 120.570 -0.037 0.000 2.377 379 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 379 I C -1.588 174.509 176.117 -0.033 0.000 0.987 379 I CA -2.328 58.951 61.300 -0.035 0.000 1.185 379 I CB 1.559 39.541 38.000 -0.031 0.000 1.341 379 I HN 0.296 nan 8.210 nan 0.000 0.455 384 H N -1.484 117.628 119.070 0.069 0.000 3.329 384 H HA -0.085 4.471 4.556 -0.000 0.000 0.245 384 H C -0.046 175.317 175.328 0.058 0.000 1.099 384 H CA 2.574 58.669 56.048 0.077 0.000 1.186 384 H CB -2.313 27.500 29.762 0.085 0.000 1.243 384 H HN 0.676 nan 8.280 nan 0.000 0.319 385 R N -0.576 119.785 120.500 -0.231 0.000 2.604 385 R HA 0.807 5.147 4.340 -0.000 0.000 0.281 385 R C -0.272 175.994 176.300 -0.056 0.000 1.020 385 R CA -0.126 55.849 56.100 -0.209 0.000 0.899 385 R CB 0.442 30.538 30.300 -0.340 0.000 1.205 385 R HN 0.564 nan 8.270 nan 0.000 0.450 386 c N 0.911 119.515 118.600 0.007 0.000 2.710 386 c HA 0.976 5.546 4.570 -0.000 0.000 0.367 386 c C -0.776 173.410 174.090 0.160 0.000 1.315 386 c CA -0.389 55.991 56.329 0.085 0.000 1.764 386 c CB 1.979 44.531 42.510 0.071 0.000 2.182 386 c HN 1.103 nan 8.230 nan 0.000 0.491 387 Q N 0.324 120.298 119.800 0.290 0.000 2.518 387 Q HA 0.478 4.818 4.340 -0.000 0.000 0.254 387 Q C -1.440 174.608 176.000 0.080 0.000 0.962 387 Q CA -0.793 55.148 55.803 0.231 0.000 0.982 387 Q CB 0.684 29.486 28.738 0.106 0.000 1.516 387 Q HN 0.534 nan 8.270 nan 0.000 0.426 388 L N 2.833 123.876 121.223 -0.299 0.000 2.615 388 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 388 L C -1.318 175.396 176.870 -0.259 0.000 1.237 388 L CA 1.061 55.434 54.840 -0.779 0.000 0.905 388 L CB 0.088 41.731 42.059 -0.694 0.000 1.149 388 L HN 0.705 nan 8.230 nan 0.000 0.499 389 F N 5.488 125.191 119.950 -0.412 0.000 2.603 389 F HA 0.682 5.208 4.527 -0.001 0.000 0.317 389 F C -0.727 174.905 175.800 -0.280 0.000 1.066 389 F CA -0.779 57.074 58.000 -0.244 0.000 0.941 389 F CB 1.675 40.593 39.000 -0.136 0.000 1.291 389 F HN 0.739 nan 8.300 nan 0.000 0.472 390 c N 4.109 121.866 118.600 -1.404 0.000 3.274 390 c HA 0.433 5.003 4.570 -0.000 0.000 0.415 390 c C -1.473 172.036 174.090 -0.968 0.000 1.009 390 c CA -0.418 55.288 56.329 -1.038 0.000 1.163 390 c CB 0.543 42.460 42.510 -0.989 0.000 1.549 390 c HN 0.986 nan 8.230 nan 0.000 0.599 391 N N 2.593 120.991 118.700 -0.505 0.000 2.301 391 N HA 0.236 4.976 4.740 -0.000 0.000 0.247 391 N C -0.326 175.170 175.510 -0.024 0.000 1.347 391 N CA -0.317 52.622 53.050 -0.185 0.000 0.844 391 N CB 0.233 38.669 38.487 -0.084 0.000 1.332 391 N HN 0.669 nan 8.380 nan 0.000 0.494 392 Q N -0.515 119.278 119.800 -0.012 0.000 2.427 392 Q HA 0.411 4.751 4.340 -0.000 0.000 0.232 392 Q C 0.566 176.622 176.000 0.094 0.000 1.018 392 Q CA -0.402 55.415 55.803 0.023 0.000 0.965 392 Q CB 0.530 29.263 28.738 -0.009 0.000 1.232 392 Q HN 0.069 nan 8.270 nan 0.000 0.510 393 T N 0.312 114.899 114.554 0.055 0.000 2.867 393 T HA 0.098 4.448 4.350 -0.000 0.000 0.268 393 T C 0.224 174.997 174.700 0.122 0.000 1.057 393 T CA 1.226 63.359 62.100 0.055 0.000 1.136 393 T CB 0.083 68.960 68.868 0.016 0.000 0.874 393 T HN 0.593 nan 8.240 nan 0.000 0.466 394 A N -0.676 122.196 122.820 0.087 0.000 2.540 394 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 394 A C -0.919 176.648 177.584 -0.028 0.000 1.056 394 A CA -0.856 51.219 52.037 0.064 0.000 0.700 394 A CB 1.079 20.103 19.000 0.040 0.000 1.280 394 A HN 0.326 nan 8.150 nan 0.000 0.398 395 c N 1.499 120.036 118.600 -0.104 0.000 2.848 395 c HA 0.801 5.371 4.570 -0.000 0.000 0.317 395 c C -2.527 171.501 174.090 -0.103 0.000 1.260 395 c CA -1.079 55.163 56.329 -0.146 0.000 1.656 395 c CB 1.895 44.234 42.510 -0.286 0.000 2.174 395 c HN 0.726 nan 8.230 nan 0.000 0.479 396 P HA 0.311 nan 4.420 nan 0.000 0.275 396 P C -0.912 176.353 177.300 -0.060 0.000 1.227 396 P CA 0.222 63.301 63.100 -0.035 0.000 0.781 396 P CB 0.463 32.153 31.700 -0.018 0.000 0.906 397 A N 2.051 124.863 122.820 -0.013 0.000 2.388 397 A HA 0.207 4.527 4.320 -0.000 0.000 0.257 397 A C 0.167 177.726 177.584 -0.043 0.000 1.095 397 A CA -0.088 51.933 52.037 -0.027 0.000 0.791 397 A CB -0.251 18.776 19.000 0.045 0.000 1.029 397 A HN 0.500 nan 8.150 nan 0.000 0.489 398 D N 1.846 122.207 120.400 -0.065 0.000 2.483 398 D HA 0.344 4.984 4.640 -0.000 0.000 0.220 398 D C -0.383 175.902 176.300 -0.024 0.000 1.173 398 D CA -0.075 53.908 54.000 -0.029 0.000 0.964 398 D CB -0.385 40.397 40.800 -0.030 0.000 1.046 398 D HN 0.450 nan 8.370 nan 0.000 0.517 399 c N 2.567 121.133 118.600 -0.057 0.000 2.364 399 c HA 0.398 4.968 4.570 -0.000 0.000 0.356 399 c C 0.458 174.507 174.090 -0.069 0.000 1.201 399 c CA -1.058 55.212 56.329 -0.100 0.000 2.227 399 c CB 0.908 43.276 42.510 -0.236 0.000 2.387 399 c HN 0.582 nan 8.230 nan 0.000 0.546 400 D N 1.767 122.128 120.400 -0.066 0.000 2.382 400 D HA 0.147 4.787 4.640 -0.000 0.000 0.259 400 D C -1.558 174.708 176.300 -0.056 0.000 1.224 400 D CA -0.883 53.092 54.000 -0.042 0.000 0.894 400 D CB 0.712 41.492 40.800 -0.033 0.000 1.127 400 D HN 0.268 nan 8.370 nan 0.000 0.487 401 P HA -0.147 nan 4.420 nan 0.000 0.222 401 P C 0.437 177.717 177.300 -0.033 0.000 1.142 401 P CA 0.851 63.931 63.100 -0.034 0.000 0.788 401 P CB 0.210 31.902 31.700 -0.013 0.000 0.767 402 N N -2.378 116.304 118.700 -0.031 0.000 2.432 402 N HA 0.032 4.772 4.740 -0.000 0.000 0.174 402 N C 1.341 176.832 175.510 -0.033 0.000 1.037 402 N CA 1.189 54.224 53.050 -0.025 0.000 0.892 402 N CB -0.157 38.321 38.487 -0.015 0.000 1.049 402 N HN 0.116 nan 8.380 nan 0.000 0.442 403 T N 0.380 114.906 114.554 -0.047 0.000 3.042 403 T HA 0.055 4.405 4.350 -0.000 0.000 0.245 403 T C 0.471 175.114 174.700 -0.094 0.000 1.029 403 T CA 0.179 62.247 62.100 -0.052 0.000 1.120 403 T CB 0.560 69.403 68.868 -0.042 0.000 0.917 403 T HN 0.004 nan 8.240 nan 0.000 0.467 404 Q N -0.401 119.308 119.800 -0.151 0.000 2.253 404 Q HA -0.263 4.077 4.340 -0.000 0.000 0.186 404 Q C 1.335 177.061 176.000 -0.458 0.000 0.624 404 Q CA 1.348 56.973 55.803 -0.297 0.000 1.417 404 Q CB -1.870 26.728 28.738 -0.234 0.000 1.543 404 Q HN 0.592 nan 8.270 nan 0.000 0.809 405 A N -0.625 122.061 122.820 -0.224 0.000 1.963 405 A HA 0.273 4.593 4.320 -0.000 0.000 0.207 405 A C 1.049 178.588 177.584 -0.074 0.000 1.243 405 A CA 0.601 52.565 52.037 -0.121 0.000 0.728 405 A CB 0.396 19.396 19.000 0.000 0.000 0.895 405 A HN 0.250 nan 8.150 nan 0.000 0.467 406 S N 0.629 116.290 115.700 -0.066 0.000 2.503 406 S HA 0.340 4.810 4.470 -0.000 0.000 0.317 406 S C -0.146 174.427 174.600 -0.046 0.000 1.162 406 S CA -0.455 57.726 58.200 -0.032 0.000 1.124 406 S CB -1.254 61.934 63.200 -0.020 0.000 1.207 406 S HN 0.432 nan 8.310 nan 0.000 0.538 407 c N 4.295 122.881 118.600 -0.023 0.000 2.486 407 c HA 0.748 5.318 4.570 -0.000 0.000 0.348 407 c C -0.042 174.049 174.090 0.003 0.000 1.203 407 c CA -0.999 55.318 56.329 -0.020 0.000 1.911 407 c CB 1.441 43.951 42.510 0.001 0.000 2.340 407 c HN 0.715 nan 8.230 nan 0.000 0.511 408 E N -0.244 119.951 120.200 -0.009 0.000 2.369 408 E HA 0.588 4.938 4.350 -0.000 0.000 0.270 408 E C -1.489 175.085 176.600 -0.044 0.000 0.909 408 E CA -0.224 56.167 56.400 -0.015 0.000 0.775 408 E CB 2.091 31.782 29.700 -0.014 0.000 1.270 408 E HN 0.707 nan 8.360 nan 0.000 0.445 409 c N 1.769 120.344 118.600 -0.041 0.000 2.888 409 c HA 0.514 5.084 4.570 -0.000 0.000 0.308 409 c C -2.301 171.749 174.090 -0.067 0.000 1.213 409 c CA -1.254 55.034 56.329 -0.068 0.000 1.461 409 c CB 1.951 44.467 42.510 0.009 0.000 1.934 409 c HN 0.607 nan 8.230 nan 0.000 0.474 410 P HA 0.130 nan 4.420 nan 0.000 0.270 410 P C -0.605 176.742 177.300 0.077 0.000 1.223 410 P CA 0.177 63.224 63.100 -0.089 0.000 0.785 410 P CB 0.587 32.135 31.700 -0.253 0.000 0.923 411 E N 0.545 120.788 120.200 0.071 0.000 2.413 411 E HA 0.280 4.630 4.350 -0.000 0.000 0.263 411 E C 1.353 178.018 176.600 0.110 0.000 1.015 411 E CA 1.553 58.002 56.400 0.082 0.000 0.916 411 E CB -0.606 29.129 29.700 0.059 0.000 0.947 411 E HN 0.771 nan 8.360 nan 0.000 0.440 412 G N 2.382 111.206 108.800 0.039 0.000 2.175 412 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 412 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 412 G C -0.356 174.380 174.900 -0.274 0.000 0.982 412 G CA 0.287 45.323 45.100 -0.108 0.000 0.641 412 G HN 0.415 nan 8.290 nan 0.000 0.527 413 Y N -0.704 119.551 120.300 -0.074 0.000 2.562 413 Y HA 0.817 5.367 4.550 -0.001 0.000 0.343 413 Y C 0.274 176.147 175.900 -0.046 0.000 1.025 413 Y CA -1.033 57.022 58.100 -0.074 0.000 1.082 413 Y CB 1.939 40.342 38.460 -0.094 0.000 1.264 413 Y HN 0.214 nan 8.280 nan 0.000 0.478 414 I N 2.125 122.766 120.570 0.118 0.000 2.619 414 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 414 I C -1.488 174.672 176.117 0.072 0.000 1.100 414 I CA -1.161 60.181 61.300 0.070 0.000 1.043 414 I CB 1.380 39.398 38.000 0.029 0.000 1.239 414 I HN 0.509 nan 8.210 nan 0.000 0.420 415 L N 6.642 127.903 121.223 0.063 0.000 2.525 415 L HA 0.177 4.517 4.340 -0.000 0.000 0.278 415 L C -0.402 176.493 176.870 0.041 0.000 1.218 415 L CA 1.275 56.154 54.840 0.065 0.000 0.878 415 L CB 0.081 42.188 42.059 0.080 0.000 1.127 415 L HN 0.615 nan 8.230 nan 0.000 0.492 416 D N 1.421 121.840 120.400 0.031 0.000 2.614 416 D HA 0.252 4.892 4.640 -0.000 0.000 0.264 416 D C -1.244 175.026 176.300 -0.049 0.000 1.092 416 D CA -0.576 53.422 54.000 -0.004 0.000 1.071 416 D CB 1.342 42.144 40.800 0.004 0.000 1.443 416 D HN 0.451 nan 8.370 nan 0.000 0.528 417 D N -0.414 119.942 120.400 -0.073 0.000 2.533 417 D HA 0.375 5.015 4.640 -0.000 0.000 0.236 417 D C 1.005 177.221 176.300 -0.141 0.000 1.137 417 D CA 1.774 55.697 54.000 -0.128 0.000 0.867 417 D CB 0.413 41.157 40.800 -0.093 0.000 1.170 417 D HN 0.635 nan 8.370 nan 0.000 0.474 418 G N 2.363 111.005 108.800 -0.265 0.000 2.149 418 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.235 418 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.235 418 G C 0.426 175.289 174.900 -0.062 0.000 1.018 418 G CA -0.314 44.667 45.100 -0.199 0.000 0.728 418 G HN 0.430 nan 8.290 nan 0.000 0.508 419 F N -2.118 117.830 119.950 -0.004 0.000 3.004 419 F HA -0.193 4.334 4.527 -0.000 0.000 0.264 419 F C 0.935 176.727 175.800 -0.014 0.000 0.979 419 F CA 0.868 58.864 58.000 -0.007 0.000 0.896 419 F CB -1.852 37.145 39.000 -0.005 0.000 0.813 419 F HN 0.414 nan 8.300 nan 0.000 0.804 420 I N -0.390 120.245 120.570 0.108 0.000 2.433 420 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 420 I C 0.103 176.248 176.117 0.047 0.000 1.001 420 I CA -0.701 60.633 61.300 0.058 0.000 1.119 420 I CB 1.557 39.574 38.000 0.029 0.000 1.289 420 I HN 0.009 nan 8.210 nan 0.000 0.438 421 c N 4.537 123.149 118.600 0.020 0.000 2.464 421 c HA 0.327 4.897 4.570 -0.000 0.000 0.370 421 c C 0.858 175.033 174.090 0.141 0.000 1.267 421 c CA -0.212 56.145 56.329 0.047 0.000 1.781 421 c CB -0.668 41.800 42.510 -0.070 0.000 2.431 421 c HN 0.661 nan 8.230 nan 0.000 0.556 422 T N 2.214 116.869 114.554 0.168 0.000 2.867 422 T HA 0.201 4.551 4.350 -0.000 0.000 0.282 422 T C -0.217 174.551 174.700 0.113 0.000 1.000 422 T CA -0.146 62.044 62.100 0.150 0.000 1.042 422 T CB 0.989 69.883 68.868 0.043 0.000 0.973 422 T HN 0.741 nan 8.240 nan 0.000 0.465 423 D N 2.209 122.581 120.400 -0.047 0.000 2.450 423 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 423 D C -0.059 176.046 176.300 -0.325 0.000 1.162 423 D CA -0.044 53.658 54.000 -0.497 0.000 0.879 423 D CB 0.231 40.779 40.800 -0.420 0.000 1.163 423 D HN 0.349 nan 8.370 nan 0.000 0.472 424 I N 3.211 123.554 120.570 -0.379 0.000 2.556 424 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 424 I C 0.556 176.506 176.117 -0.279 0.000 1.114 424 I CA 0.091 61.236 61.300 -0.259 0.000 1.418 424 I CB 0.646 38.495 38.000 -0.251 0.000 1.394 424 I HN 0.428 nan 8.210 nan 0.000 0.552 425 D N 6.250 126.529 120.400 -0.202 0.000 2.522 425 D HA 0.096 4.736 4.640 -0.000 0.000 0.218 425 D C 0.936 177.105 176.300 -0.217 0.000 1.149 425 D CA -0.181 53.706 54.000 -0.190 0.000 0.981 425 D CB 0.592 41.321 40.800 -0.118 0.000 1.041 425 D HN 0.401 nan 8.370 nan 0.000 0.518 426 E N 0.650 120.611 120.200 -0.397 0.000 2.209 426 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 426 E C 1.816 178.267 176.600 -0.248 0.000 0.993 426 E CA 0.970 57.022 56.400 -0.581 0.000 0.819 426 E CB -0.008 28.872 29.700 -1.367 0.000 0.745 426 E HN 0.526 nan 8.360 nan 0.000 0.477 427 c N 0.507 118.988 118.600 -0.198 0.000 2.489 427 c HA -0.036 4.534 4.570 -0.000 0.000 0.279 427 c C 2.446 176.508 174.090 -0.046 0.000 1.266 427 c CA 0.292 56.564 56.329 -0.095 0.000 1.707 427 c CB -0.527 41.952 42.510 -0.052 0.000 2.059 427 c HN 0.408 nan 8.230 nan 0.000 0.481 428 E N 1.019 121.191 120.200 -0.046 0.000 2.204 428 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 428 E C 1.733 178.326 176.600 -0.011 0.000 0.990 428 E CA 0.997 57.381 56.400 -0.026 0.000 0.821 428 E CB -0.570 29.112 29.700 -0.031 0.000 0.750 428 E HN 0.636 nan 8.360 nan 0.000 0.477 429 N N -0.189 118.514 118.700 0.004 0.000 2.216 429 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 429 N C 0.477 176.008 175.510 0.035 0.000 1.017 429 N CA 1.245 54.324 53.050 0.048 0.000 0.861 429 N CB 0.188 38.767 38.487 0.152 0.000 0.986 429 N HN 0.193 nan 8.380 nan 0.000 0.428 430 G N -2.729 106.093 108.800 0.038 0.000 2.814 430 G HA2 0.191 4.151 3.960 -0.000 0.000 0.677 430 G HA3 0.191 4.151 3.960 -0.000 0.000 0.677 430 G C 0.673 175.523 174.900 -0.083 0.000 1.429 430 G CA -0.253 44.838 45.100 -0.015 0.000 0.868 430 G HN 1.167 nan 8.290 nan 0.000 0.553 431 G N -1.547 107.173 108.800 -0.134 0.000 2.396 431 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 431 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 431 G C 1.325 176.025 174.900 -0.333 0.000 1.069 431 G CA 1.136 46.080 45.100 -0.261 0.000 0.633 431 G HN 1.485 nan 8.290 nan 0.000 0.517 432 F N 0.582 120.401 119.950 -0.218 0.000 2.149 432 F HA 0.380 4.907 4.527 0.000 0.000 0.294 432 F C 2.031 177.701 175.800 -0.217 0.000 1.095 432 F CA 1.017 58.822 58.000 -0.326 0.000 1.276 432 F CB -0.152 38.366 39.000 -0.803 0.000 1.023 432 F HN 0.408 nan 8.300 nan 0.000 0.480 433 c N -0.330 118.257 118.600 -0.021 0.000 2.408 433 c HA 0.525 5.095 4.570 -0.000 0.000 0.321 433 c C 1.219 175.334 174.090 0.042 0.000 1.245 433 c CA -0.471 55.902 56.329 0.074 0.000 1.523 433 c CB 0.631 43.199 42.510 0.096 0.000 2.178 433 c HN 0.298 nan 8.230 nan 0.000 0.488 434 S N 2.715 118.450 115.700 0.057 0.000 2.556 434 S HA 0.258 4.728 4.470 -0.000 0.000 0.216 434 S C 0.946 175.568 174.600 0.036 0.000 0.970 434 S CA 0.539 58.759 58.200 0.032 0.000 0.912 434 S CB 0.307 63.523 63.200 0.027 0.000 0.790 434 S HN 1.019 nan 8.310 nan 0.000 0.504 435 G N 0.713 109.545 108.800 0.055 0.000 3.099 435 G HA2 0.516 4.476 3.960 -0.000 0.000 0.151 435 G HA3 0.516 4.476 3.960 -0.000 0.000 0.151 435 G C -0.762 174.170 174.900 0.052 0.000 1.265 435 G CA -0.404 44.726 45.100 0.050 0.000 0.981 435 G HN 0.108 nan 8.290 nan 0.000 0.601 436 V N 0.273 120.220 119.914 0.055 0.000 2.427 436 V HA 0.332 4.452 4.120 -0.000 0.000 0.268 436 V C 0.077 176.225 176.094 0.090 0.000 1.046 436 V CA -0.634 61.700 62.300 0.057 0.000 0.970 436 V CB 0.458 32.307 31.823 0.043 0.000 1.001 436 V HN 0.651 nan 8.190 nan 0.000 0.476 437 c N 6.728 125.384 118.600 0.094 0.000 2.355 437 c HA 0.513 5.083 4.570 -0.000 0.000 0.332 437 c C -0.118 174.073 174.090 0.167 0.000 1.255 437 c CA -0.531 55.878 56.329 0.133 0.000 1.792 437 c CB 0.124 42.676 42.510 0.071 0.000 2.300 437 c HN 1.009 nan 8.230 nan 0.000 0.515 438 H N 4.783 123.901 119.070 0.080 0.000 2.646 438 H HA 0.295 4.851 4.556 0.001 0.000 0.328 438 H C -0.459 174.907 175.328 0.063 0.000 0.998 438 H CA -0.352 55.726 56.048 0.049 0.000 1.225 438 H CB 0.825 30.609 29.762 0.036 0.000 1.457 438 H HN 0.856 nan 8.280 nan 0.000 0.505 439 N N 4.734 123.281 118.700 -0.255 0.000 2.513 439 N HA 0.153 4.893 4.740 -0.000 0.000 0.268 439 N C -1.082 174.171 175.510 -0.429 0.000 1.180 439 N CA 0.098 52.993 53.050 -0.259 0.000 0.948 439 N CB 0.604 38.980 38.487 -0.185 0.000 1.083 439 N HN 0.522 nan 8.380 nan 0.000 0.455 440 L N 3.256 124.324 121.223 -0.259 0.000 2.309 440 L HA 0.581 4.921 4.340 -0.000 0.000 0.261 440 L C -2.271 174.482 176.870 -0.195 0.000 1.021 440 L CA -2.408 52.297 54.840 -0.225 0.000 0.823 440 L CB 2.306 44.268 42.059 -0.161 0.000 1.366 440 L HN 0.458 nan 8.230 nan 0.000 0.423 441 P HA 0.164 nan 4.420 nan 0.000 0.275 441 P C 0.519 177.712 177.300 -0.179 0.000 1.276 441 P CA 0.480 63.487 63.100 -0.154 0.000 0.782 441 P CB 0.800 32.486 31.700 -0.023 0.000 0.851 442 G N 1.751 110.271 108.800 -0.466 0.000 2.205 442 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.261 442 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.261 442 G C 0.414 175.201 174.900 -0.187 0.000 0.980 442 G CA 0.554 45.465 45.100 -0.314 0.000 0.632 442 G HN 0.774 nan 8.290 nan 0.000 0.533 443 T N -1.242 113.206 114.554 -0.177 0.000 2.649 443 T HA 0.726 5.076 4.350 -0.000 0.000 0.305 443 T C -1.602 173.076 174.700 -0.036 0.000 1.409 443 T CA 0.413 62.440 62.100 -0.121 0.000 1.021 443 T CB 0.975 69.738 68.868 -0.174 0.000 1.726 443 T HN 1.566 nan 8.240 nan 0.000 0.475 444 F N 0.051 119.896 119.950 -0.175 0.000 2.686 444 F HA 0.901 5.428 4.527 0.000 0.000 0.311 444 F C -1.174 174.581 175.800 -0.075 0.000 1.128 444 F CA -1.144 56.760 58.000 -0.161 0.000 0.946 444 F CB 1.295 40.185 39.000 -0.183 0.000 1.336 444 F HN 0.572 nan 8.300 nan 0.000 0.457 445 E N 0.964 121.227 120.200 0.106 0.000 2.158 445 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 445 E C -1.848 174.889 176.600 0.227 0.000 0.911 445 E CA -0.466 55.981 56.400 0.078 0.000 0.767 445 E CB 1.665 31.453 29.700 0.146 0.000 1.120 445 E HN 0.983 nan 8.360 nan 0.000 0.405 446 c N 7.358 126.060 118.600 0.170 0.000 2.322 446 c HA 0.599 5.169 4.570 -0.000 0.000 0.324 446 c C -1.073 173.086 174.090 0.115 0.000 1.249 446 c CA -0.769 55.686 56.329 0.211 0.000 1.453 446 c CB -0.503 42.188 42.510 0.301 0.000 2.145 446 c HN 0.628 nan 8.230 nan 0.000 0.466 447 I N 6.567 127.196 120.570 0.098 0.000 2.354 447 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 447 I C 0.509 176.658 176.117 0.054 0.000 0.989 447 I CA -0.088 61.250 61.300 0.062 0.000 1.188 447 I CB 0.583 38.611 38.000 0.048 0.000 1.342 447 I HN 0.855 nan 8.210 nan 0.000 0.457 448 c N 2.645 121.270 118.600 0.043 0.000 3.154 448 c HA 1.035 5.605 4.570 -0.000 0.000 0.312 448 c C 0.329 174.434 174.090 0.025 0.000 1.349 448 c CA -0.322 56.028 56.329 0.036 0.000 1.518 448 c CB 1.130 43.664 42.510 0.040 0.000 1.934 448 c HN 1.264 nan 8.230 nan 0.000 0.462 449 G N 1.048 109.861 108.800 0.021 0.000 2.525 449 G HA2 0.264 4.224 3.960 -0.000 0.000 0.685 449 G HA3 0.264 4.224 3.960 -0.000 0.000 0.685 449 G C -3.395 171.512 174.900 0.012 0.000 1.290 449 G CA -0.809 44.300 45.100 0.015 0.000 0.915 449 G HN 0.792 nan 8.290 nan 0.000 0.548 450 P HA 0.270 nan 4.420 nan 0.000 0.271 450 P C 0.608 177.912 177.300 0.007 0.000 1.220 450 P CA 0.283 63.387 63.100 0.007 0.000 0.768 450 P CB 0.591 32.295 31.700 0.006 0.000 0.848 451 D N 1.291 121.695 120.400 0.006 0.000 2.311 451 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 451 D C 1.547 177.849 176.300 0.003 0.000 0.972 451 D CA 1.850 55.852 54.000 0.005 0.000 0.887 451 D CB -0.885 39.917 40.800 0.003 0.000 0.915 451 D HN 0.393 nan 8.370 nan 0.000 0.497 452 S N -0.382 115.320 115.700 0.003 0.000 2.470 452 S HA 0.481 4.951 4.470 -0.000 0.000 0.225 452 S C 1.429 176.031 174.600 0.003 0.000 1.006 452 S CA 0.622 58.824 58.200 0.003 0.000 0.934 452 S CB 0.131 63.332 63.200 0.003 0.000 0.778 452 S HN 0.512 nan 8.310 nan 0.000 0.517 453 A N 1.109 123.932 122.820 0.004 0.000 3.300 453 A HA 0.607 4.927 4.320 -0.000 0.000 0.300 453 A C -0.260 177.328 177.584 0.006 0.000 1.099 453 A CA -0.481 51.559 52.037 0.005 0.000 0.846 453 A CB -0.049 18.954 19.000 0.005 0.000 1.255 453 A HN 0.275 nan 8.150 nan 0.000 0.519 454 L N 1.005 122.232 121.223 0.007 0.000 2.467 454 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 454 L C 0.754 177.630 176.870 0.010 0.000 1.205 454 L CA 0.050 54.895 54.840 0.009 0.000 0.828 454 L CB 1.238 43.302 42.059 0.009 0.000 1.101 454 L HN 0.630 nan 8.230 nan 0.000 0.479 455 A N 1.585 124.413 122.820 0.014 0.000 2.371 455 A HA 0.781 5.101 4.320 -0.000 0.000 0.311 455 A C -0.258 177.338 177.584 0.020 0.000 1.068 455 A CA -0.284 51.762 52.037 0.014 0.000 0.744 455 A CB 1.693 20.701 19.000 0.015 0.000 1.239 455 A HN 0.742 nan 8.150 nan 0.000 0.435 456 G N 0.473 109.283 108.800 0.016 0.000 2.590 456 G HA2 0.542 4.502 3.960 -0.000 0.000 0.310 456 G HA3 0.542 4.502 3.960 -0.000 0.000 0.310 456 G C -1.008 173.895 174.900 0.005 0.000 1.347 456 G CA -0.377 44.735 45.100 0.020 0.000 0.963 456 G HN 0.703 nan 8.290 nan 0.000 0.494 457 Q N 0.897 120.699 119.800 0.003 0.000 2.306 457 Q HA 0.656 4.996 4.340 -0.000 0.000 0.265 457 Q C -0.706 175.222 176.000 -0.119 0.000 1.022 457 Q CA -0.600 55.181 55.803 -0.037 0.000 0.853 457 Q CB 1.846 30.577 28.738 -0.012 0.000 1.327 457 Q HN 0.504 nan 8.270 nan 0.000 0.449 458 I N 2.822 123.291 120.570 -0.169 0.000 2.355 458 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 458 I C 0.813 176.692 176.117 -0.396 0.000 0.999 458 I CA -0.084 61.045 61.300 -0.285 0.000 1.163 458 I CB 1.431 39.331 38.000 -0.166 0.000 1.316 458 I HN 0.929 nan 8.210 nan 0.000 0.454 459 G N 4.240 112.553 108.800 -0.811 0.000 2.217 459 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 459 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 459 G C 0.242 174.891 174.900 -0.418 0.000 0.990 459 G CA 0.281 44.975 45.100 -0.677 0.000 0.627 459 G HN 0.767 nan 8.290 nan 0.000 0.522 460 T N -2.379 111.993 114.554 -0.302 0.000 2.778 460 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 460 T C -0.919 173.925 174.700 0.241 0.000 1.144 460 T CA 0.231 62.394 62.100 0.105 0.000 1.010 460 T CB 2.715 71.617 68.868 0.056 0.000 1.325 460 T HN 0.154 nan 8.240 nan 0.000 0.515 461 D N -0.864 119.686 120.400 0.250 0.000 2.432 461 D HA 0.672 5.312 4.640 -0.000 0.000 0.258 461 D C 0.087 176.459 176.300 0.119 0.000 1.146 461 D CA -0.238 53.889 54.000 0.212 0.000 1.015 461 D CB 1.202 42.096 40.800 0.157 0.000 1.107 461 D HN 1.056 nan 8.370 nan 0.000 0.529 462 c N -1.402 117.255 118.600 0.096 0.000 3.336 462 c HA 0.966 5.536 4.570 -0.000 0.000 0.339 462 c C 0.039 174.157 174.090 0.046 0.000 1.468 462 c CA 0.431 56.796 56.329 0.061 0.000 1.287 462 c CB 0.775 43.317 42.510 0.054 0.000 1.682 462 c HN 1.012 nan 8.230 nan 0.000 0.451 463 D N 0.000 120.421 120.400 0.034 0.000 6.856 463 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 463 D CA 0.000 54.016 54.000 0.026 0.000 0.868 463 D CB 0.000 40.816 40.800 0.026 0.000 0.688 463 D HN 0.000 nan 8.370 nan 0.000 0.683