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 3a8y_1_D DATA FIRST_RESID 348 DATA SEQUENCE LKEALEKRKL FAcEEHPSHK AVWNVLGNLS EIQGEVLSFD GNRTDKNYIR DATA SEQUENCE LEELLTKQLL ALDAVDPQGE EKcKAARKQA VRLAQNILSY LDLKSDEWEY 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 348 L HA 0.000 nan 4.340 nan 0.000 0.249 348 L C 0.000 176.871 176.870 0.002 0.000 1.165 348 L CA 0.000 54.841 54.840 0.002 0.000 0.813 348 L CB 0.000 42.060 42.059 0.001 0.000 0.961 349 K N 0.069 120.471 120.400 0.003 0.000 2.250 349 K HA 0.710 5.046 4.320 0.027 0.000 0.261 349 K C -1.079 175.524 176.600 0.004 0.000 1.047 349 K CA -0.879 55.410 56.287 0.004 0.000 0.884 349 K CB 1.161 33.663 32.500 0.004 0.000 1.476 349 K HN 0.551 nan 8.250 nan 0.000 0.445 350 E N 0.107 120.311 120.200 0.005 0.000 2.502 350 E HA 0.179 4.545 4.350 0.027 0.000 0.261 350 E C -0.523 176.080 176.600 0.005 0.000 0.974 350 E CA 1.113 57.517 56.400 0.006 0.000 0.936 350 E CB 0.850 30.555 29.700 0.009 0.000 0.926 350 E HN 0.543 nan 8.360 nan 0.000 0.459 351 A N 4.397 127.219 122.820 0.004 0.000 2.456 351 A HA 0.252 4.588 4.320 0.027 0.000 0.237 351 A C -0.472 177.114 177.584 0.002 0.000 1.217 351 A CA -0.223 51.815 52.037 0.002 0.000 0.962 351 A CB 0.356 19.357 19.000 0.001 0.000 1.079 351 A HN 0.405 nan 8.150 nan 0.000 0.536 352 L N -0.059 121.166 121.223 0.004 0.000 2.330 352 L HA 0.545 4.901 4.340 0.027 0.000 0.271 352 L C -0.011 176.866 176.870 0.011 0.000 1.013 352 L CA -0.605 54.237 54.840 0.004 0.000 0.816 352 L CB 1.459 43.519 42.059 0.002 0.000 1.287 352 L HN 0.201 nan 8.230 nan 0.000 0.435 353 E N 1.540 121.747 120.200 0.013 0.000 2.104 353 E HA 0.155 4.521 4.350 0.027 0.000 0.278 353 E C -0.305 176.314 176.600 0.032 0.000 1.127 353 E CA 0.588 57.006 56.400 0.030 0.000 0.897 353 E CB 0.346 30.067 29.700 0.033 0.000 1.043 353 E HN 0.424 nan 8.360 nan 0.000 0.410 354 K N 3.706 124.129 120.400 0.039 0.000 2.447 354 K HA 0.233 4.569 4.320 0.027 0.000 0.205 354 K C -0.146 176.476 176.600 0.036 0.000 1.059 354 K CA -0.325 55.978 56.287 0.028 0.000 1.065 354 K CB 0.704 33.215 32.500 0.017 0.000 0.885 354 K HN 0.258 nan 8.250 nan 0.000 0.545 355 R N 1.736 122.280 120.500 0.073 0.000 2.370 355 R HA 0.071 4.427 4.340 0.027 0.000 0.309 355 R C 0.751 177.058 176.300 0.012 0.000 1.059 355 R CA 0.122 56.267 56.100 0.075 0.000 0.981 355 R CB 0.397 30.810 30.300 0.189 0.000 0.972 355 R HN 0.063 nan 8.270 nan 0.000 0.437 356 K N 1.662 122.042 120.400 -0.034 0.000 2.189 356 K HA -0.240 4.096 4.320 0.027 0.000 0.207 356 K C 1.675 178.182 176.600 -0.154 0.000 1.046 356 K CA 1.392 57.635 56.287 -0.074 0.000 0.928 356 K CB -0.128 32.332 32.500 -0.067 0.000 0.720 356 K HN 0.364 nan 8.250 nan 0.000 0.458 357 L N -0.458 120.590 121.223 -0.293 0.000 2.313 357 L HA 0.008 4.364 4.340 0.027 0.000 0.214 357 L C 0.767 177.192 176.870 -0.741 0.000 1.119 357 L CA 1.517 55.996 54.840 -0.600 0.000 0.809 357 L CB 0.196 41.691 42.059 -0.939 0.000 0.933 357 L HN 0.012 nan 8.230 nan 0.000 0.449 358 F N -1.722 118.232 119.950 0.007 0.000 2.735 358 F HA 0.456 4.999 4.527 0.027 0.000 0.308 358 F C 1.696 177.472 175.800 -0.039 0.000 1.112 358 F CA 0.142 58.146 58.000 0.007 0.000 1.235 358 F CB -0.745 38.271 39.000 0.027 0.000 1.027 358 F HN 0.001 nan 8.300 nan 0.000 0.528 359 A N -0.924 121.927 122.820 0.051 0.000 2.169 359 A HA 0.024 4.361 4.320 0.027 0.000 0.212 359 A C 1.032 178.576 177.584 -0.067 0.000 1.153 359 A CA 0.128 52.165 52.037 -0.001 0.000 0.756 359 A CB -0.751 18.244 19.000 -0.008 0.000 0.813 359 A HN 0.383 nan 8.150 nan 0.000 0.471 360 c N 1.551 120.097 118.600 -0.090 0.000 2.627 360 c HA 0.437 5.023 4.570 0.027 0.000 0.404 360 c C 1.428 175.308 174.090 -0.350 0.000 1.340 360 c CA 0.455 56.701 56.329 -0.139 0.000 1.758 360 c CB -0.447 42.023 42.510 -0.066 0.000 2.501 360 c HN 0.703 nan 8.230 nan 0.000 0.588 361 E N 2.398 122.424 120.200 -0.291 0.000 2.508 361 E HA 0.148 4.514 4.350 0.027 0.000 0.217 361 E C 0.128 176.604 176.600 -0.207 0.000 0.896 361 E CA 0.063 56.240 56.400 -0.371 0.000 1.118 361 E CB -0.277 29.285 29.700 -0.231 0.000 1.133 361 E HN 0.650 nan 8.360 nan 0.000 0.526 362 E N 2.374 122.483 120.200 -0.152 0.000 2.491 362 E HA -0.077 4.290 4.350 0.027 0.000 0.250 362 E C 0.339 176.926 176.600 -0.023 0.000 1.061 362 E CA 0.202 56.522 56.400 -0.134 0.000 0.942 362 E CB 0.069 29.738 29.700 -0.051 0.000 0.957 362 E HN 0.375 nan 8.360 nan 0.000 0.480 363 H N 4.295 123.432 119.070 0.111 0.000 2.292 363 H HA -0.163 4.410 4.556 0.027 0.000 0.292 363 H C -0.683 174.684 175.328 0.065 0.000 1.100 363 H CA 1.764 57.863 56.048 0.084 0.000 1.238 363 H CB -1.624 28.156 29.762 0.029 0.000 1.355 363 H HN 0.487 nan 8.280 nan 0.000 0.484 364 P HA -0.105 nan 4.420 nan 0.000 0.223 364 P C 1.080 178.438 177.300 0.097 0.000 1.140 364 P CA 2.233 65.396 63.100 0.106 0.000 0.783 364 P CB 0.112 31.857 31.700 0.075 0.000 0.759 365 S N -3.339 112.432 115.700 0.118 0.000 2.769 365 S HA -0.025 4.462 4.470 0.027 0.000 0.258 365 S C 1.922 176.634 174.600 0.187 0.000 1.080 365 S CA -0.086 58.184 58.200 0.117 0.000 0.943 365 S CB -1.126 62.122 63.200 0.079 0.000 0.893 365 S HN 0.153 nan 8.310 nan 0.000 0.490 366 H N 1.662 120.776 119.070 0.074 0.000 2.325 366 H HA -0.156 4.416 4.556 0.027 0.000 0.293 366 H C 2.055 177.478 175.328 0.159 0.000 1.106 366 H CA 1.882 57.987 56.048 0.094 0.000 1.247 366 H CB -0.029 29.765 29.762 0.053 0.000 1.359 366 H HN 0.346 nan 8.280 nan 0.000 0.488 367 K N 0.398 120.896 120.400 0.163 0.000 2.103 367 K HA 0.001 4.337 4.320 0.027 0.000 0.204 367 K C 2.249 178.990 176.600 0.236 0.000 1.052 367 K CA 1.056 57.417 56.287 0.124 0.000 0.945 367 K CB -0.298 32.223 32.500 0.034 0.000 0.722 367 K HN 0.388 nan 8.250 nan 0.000 0.443 368 A N 0.036 122.961 122.820 0.176 0.000 1.845 368 A HA -0.135 4.202 4.320 0.027 0.000 0.215 368 A C 2.269 179.943 177.584 0.150 0.000 1.195 368 A CA 1.979 54.099 52.037 0.138 0.000 0.616 368 A CB -0.959 18.099 19.000 0.096 0.000 0.832 368 A HN 0.089 nan 8.150 nan 0.000 0.443 369 V N -1.988 118.029 119.914 0.170 0.000 2.233 369 V HA -0.286 3.851 4.120 0.027 0.000 0.247 369 V C 2.229 178.440 176.094 0.194 0.000 1.050 369 V CA 2.045 64.433 62.300 0.147 0.000 1.010 369 V CB -1.196 30.710 31.823 0.137 0.000 0.637 369 V HN 0.856 nan 8.190 nan 0.000 0.444 370 W N 1.359 122.740 121.300 0.135 0.000 2.308 370 W HA -0.252 4.426 4.660 0.030 0.000 0.301 370 W C 2.450 179.021 176.519 0.086 0.000 1.220 370 W CA 2.130 59.563 57.345 0.147 0.000 1.240 370 W CB -0.434 29.133 29.460 0.177 0.000 1.142 370 W HN 0.210 nan 8.180 nan 0.000 0.521 371 N N 0.080 118.875 118.700 0.158 0.000 2.069 371 N HA -0.189 4.567 4.740 0.027 0.000 0.191 371 N C 1.634 177.058 175.510 -0.143 0.000 1.031 371 N CA 2.375 55.405 53.050 -0.034 0.000 0.852 371 N CB -0.588 37.958 38.487 0.098 0.000 1.018 371 N HN 0.152 nan 8.380 nan 0.000 0.423 372 V N 1.915 121.792 119.914 -0.062 0.000 2.358 372 V HA -0.174 3.962 4.120 0.027 0.000 0.246 372 V C 2.467 178.492 176.094 -0.114 0.000 1.047 372 V CA 0.903 63.161 62.300 -0.071 0.000 1.035 372 V CB -0.379 31.427 31.823 -0.029 0.000 0.658 372 V HN 0.283 nan 8.190 nan 0.000 0.452 373 L N 0.780 121.924 121.223 -0.132 0.000 2.079 373 L HA -0.122 4.234 4.340 0.027 0.000 0.210 373 L C 2.621 179.363 176.870 -0.212 0.000 1.081 373 L CA 2.483 57.245 54.840 -0.131 0.000 0.752 373 L CB -2.082 39.940 42.059 -0.062 0.000 0.896 373 L HN 0.456 nan 8.230 nan 0.000 0.433 374 G N -0.365 108.201 108.800 -0.390 0.000 2.421 374 G HA2 -0.275 3.701 3.960 0.027 0.000 0.216 374 G HA3 -0.275 3.701 3.960 0.027 0.000 0.216 374 G C 1.459 176.229 174.900 -0.217 0.000 1.171 374 G CA 0.783 45.649 45.100 -0.391 0.000 0.775 374 G HN 0.474 nan 8.290 nan 0.000 0.543 375 N N 0.104 118.695 118.700 -0.182 0.000 2.104 375 N HA -0.050 4.707 4.740 0.027 0.000 0.190 375 N C 2.208 177.663 175.510 -0.091 0.000 1.024 375 N CA 0.728 53.710 53.050 -0.114 0.000 0.853 375 N CB -0.172 38.261 38.487 -0.090 0.000 1.008 375 N HN 0.225 nan 8.380 nan 0.000 0.424 376 L N 0.719 121.887 121.223 -0.091 0.000 2.056 376 L HA -0.133 4.223 4.340 0.027 0.000 0.207 376 L C 2.656 179.490 176.870 -0.060 0.000 1.078 376 L CA 1.127 55.926 54.840 -0.069 0.000 0.749 376 L CB -0.644 41.377 42.059 -0.062 0.000 0.901 376 L HN 0.321 nan 8.230 nan 0.000 0.433 377 S N -0.932 114.728 115.700 -0.067 0.000 2.447 377 S HA -0.213 4.273 4.470 0.027 0.000 0.233 377 S C 1.733 176.304 174.600 -0.047 0.000 1.006 377 S CA 1.226 59.396 58.200 -0.051 0.000 0.957 377 S CB -0.121 63.048 63.200 -0.051 0.000 0.773 377 S HN 0.396 nan 8.310 nan 0.000 0.507 378 E N 1.642 121.807 120.200 -0.058 0.000 2.028 378 E HA 0.039 4.405 4.350 0.027 0.000 0.190 378 E C 1.842 178.423 176.600 -0.033 0.000 0.984 378 E CA 1.312 57.685 56.400 -0.045 0.000 0.800 378 E CB -0.447 29.221 29.700 -0.055 0.000 0.758 378 E HN 0.646 nan 8.360 nan 0.000 0.448 379 I N 0.623 121.169 120.570 -0.040 0.000 2.226 379 I HA -0.306 3.881 4.170 0.027 0.000 0.245 379 I C 2.674 178.779 176.117 -0.020 0.000 1.100 379 I CA 1.197 62.475 61.300 -0.036 0.000 1.374 379 I CB -0.399 37.571 38.000 -0.051 0.000 1.057 379 I HN 0.267 nan 8.210 nan 0.000 0.413 380 Q N 0.738 120.524 119.800 -0.023 0.000 2.062 380 Q HA -0.246 4.110 4.340 0.027 0.000 0.209 380 Q C 2.336 178.341 176.000 0.010 0.000 0.996 380 Q CA 2.192 57.987 55.803 -0.014 0.000 0.859 380 Q CB -0.541 28.175 28.738 -0.037 0.000 0.920 380 Q HN 0.660 nan 8.270 nan 0.000 0.415 381 G N 0.604 109.406 108.800 0.003 0.000 2.513 381 G HA2 -0.333 3.643 3.960 0.027 0.000 0.219 381 G HA3 -0.333 3.643 3.960 0.027 0.000 0.219 381 G C 1.081 176.009 174.900 0.048 0.000 1.160 381 G CA 1.267 46.378 45.100 0.019 0.000 0.767 381 G HN 0.434 nan 8.290 nan 0.000 0.571 382 E N -0.278 119.948 120.200 0.043 0.000 2.106 382 E HA -0.065 4.302 4.350 0.027 0.000 0.192 382 E C 2.779 179.452 176.600 0.120 0.000 0.984 382 E CA 0.861 57.302 56.400 0.068 0.000 0.806 382 E CB -0.086 29.637 29.700 0.038 0.000 0.750 382 E HN 0.348 nan 8.360 nan 0.000 0.458 383 V N 1.632 121.608 119.914 0.104 0.000 2.343 383 V HA -0.239 3.897 4.120 0.027 0.000 0.247 383 V C 2.262 178.544 176.094 0.313 0.000 1.051 383 V CA 1.150 63.550 62.300 0.166 0.000 1.036 383 V CB -0.364 31.547 31.823 0.146 0.000 0.654 383 V HN 0.326 nan 8.190 nan 0.000 0.451 384 L N 1.030 122.403 121.223 0.249 0.000 2.131 384 L HA -0.088 4.268 4.340 0.027 0.000 0.210 384 L C 2.402 179.400 176.870 0.213 0.000 1.092 384 L CA 2.424 57.422 54.840 0.263 0.000 0.759 384 L CB -1.250 40.874 42.059 0.108 0.000 0.903 384 L HN 0.647 nan 8.230 nan 0.000 0.435 385 S N -1.891 113.911 115.700 0.171 0.000 2.575 385 S HA -0.006 4.480 4.470 0.027 0.000 0.215 385 S C 0.557 175.240 174.600 0.138 0.000 0.966 385 S CA -0.579 57.695 58.200 0.123 0.000 0.911 385 S CB -0.615 62.636 63.200 0.085 0.000 0.780 385 S HN 0.205 nan 8.310 nan 0.000 0.514 386 F N 2.962 122.947 119.950 0.058 0.000 2.506 386 F HA 0.426 4.959 4.527 0.010 0.000 0.351 386 F C 0.012 175.829 175.800 0.029 0.000 1.136 386 F CA 0.085 58.110 58.000 0.042 0.000 1.298 386 F CB 0.563 39.590 39.000 0.045 0.000 1.145 386 F HN 0.053 nan 8.300 nan 0.000 0.593 387 D N 3.846 123.585 120.400 -1.103 0.000 2.365 387 D HA 0.472 5.128 4.640 0.027 0.000 0.235 387 D C -0.419 175.304 176.300 -0.962 0.000 1.368 387 D CA 0.162 53.684 54.000 -0.796 0.000 1.001 387 D CB 1.061 41.655 40.800 -0.343 0.000 1.364 387 D HN 0.950 nan 8.370 nan 0.000 0.577 388 G N 2.270 110.506 108.800 -0.939 0.000 2.336 388 G HA2 0.168 4.144 3.960 0.027 0.000 0.286 388 G HA3 0.168 4.144 3.960 0.027 0.000 0.286 388 G C -1.223 173.633 174.900 -0.074 0.000 1.269 388 G CA -0.657 44.178 45.100 -0.441 0.000 0.873 388 G HN 0.439 nan 8.290 nan 0.000 0.494 389 N N -1.074 117.641 118.700 0.025 0.000 2.815 389 N HA 0.402 5.158 4.740 0.027 0.000 0.315 389 N C 0.595 176.044 175.510 -0.100 0.000 1.320 389 N CA -0.801 52.234 53.050 -0.024 0.000 0.846 389 N CB 1.399 39.811 38.487 -0.125 0.000 1.344 389 N HN 0.313 nan 8.380 nan 0.000 0.593 390 R N -0.644 119.623 120.500 -0.389 0.000 2.355 390 R HA 0.030 4.386 4.340 0.027 0.000 0.219 390 R C 1.262 177.345 176.300 -0.362 0.000 1.107 390 R CA 1.251 56.880 56.100 -0.784 0.000 1.021 390 R CB -0.796 29.119 30.300 -0.641 0.000 0.852 390 R HN 0.655 nan 8.270 nan 0.000 0.475 391 T N -0.414 114.046 114.554 -0.156 0.000 3.044 391 T HA -0.025 4.341 4.350 0.027 0.000 0.255 391 T C 0.238 174.957 174.700 0.032 0.000 1.073 391 T CA 0.055 62.121 62.100 -0.057 0.000 1.125 391 T CB -0.092 68.736 68.868 -0.066 0.000 0.908 391 T HN 0.159 nan 8.240 nan 0.000 0.480 392 D N 1.733 122.188 120.400 0.092 0.000 2.472 392 D HA 0.004 4.660 4.640 0.027 0.000 0.248 392 D C 0.901 177.325 176.300 0.208 0.000 1.174 392 D CA 0.123 54.219 54.000 0.162 0.000 0.883 392 D CB 0.928 41.877 40.800 0.249 0.000 1.149 392 D HN -0.135 nan 8.370 nan 0.000 0.488 393 K N 3.023 123.502 120.400 0.132 0.000 2.218 393 K HA -0.195 4.141 4.320 0.027 0.000 0.205 393 K C 1.456 178.133 176.600 0.128 0.000 1.046 393 K CA 0.891 57.244 56.287 0.110 0.000 0.933 393 K CB -0.274 32.266 32.500 0.067 0.000 0.728 393 K HN 0.402 nan 8.250 nan 0.000 0.454 394 N N -0.646 118.167 118.700 0.188 0.000 2.223 394 N HA -0.179 4.577 4.740 0.027 0.000 0.185 394 N C 1.499 177.071 175.510 0.104 0.000 1.016 394 N CA 0.918 54.084 53.050 0.194 0.000 0.863 394 N CB -0.128 38.555 38.487 0.326 0.000 0.983 394 N HN 0.326 nan 8.380 nan 0.000 0.429 395 Y N 1.641 121.950 120.300 0.015 0.000 2.092 395 Y HA -0.099 4.464 4.550 0.022 0.000 0.282 395 Y C 2.120 177.910 175.900 -0.184 0.000 1.126 395 Y CA 2.040 59.961 58.100 -0.299 0.000 1.111 395 Y CB -0.661 37.674 38.460 -0.209 0.000 0.987 395 Y HN 0.180 nan 8.280 nan 0.000 0.489 396 I N -0.989 119.668 120.570 0.145 0.000 2.423 396 I HA -0.261 3.925 4.170 0.027 0.000 0.254 396 I C 2.527 178.585 176.117 -0.098 0.000 1.151 396 I CA 1.539 62.865 61.300 0.043 0.000 1.421 396 I CB -0.602 37.472 38.000 0.123 0.000 1.079 396 I HN 0.208 nan 8.210 nan 0.000 0.431 397 R N 1.762 122.213 120.500 -0.082 0.000 2.061 397 R HA -0.043 4.313 4.340 0.027 0.000 0.230 397 R C 2.368 178.581 176.300 -0.146 0.000 1.140 397 R CA 1.767 57.819 56.100 -0.080 0.000 0.940 397 R CB -0.471 29.808 30.300 -0.034 0.000 0.839 397 R HN 0.461 nan 8.270 nan 0.000 0.429 398 L N 0.716 121.808 121.223 -0.220 0.000 2.131 398 L HA -0.140 4.216 4.340 0.027 0.000 0.210 398 L C 2.668 179.351 176.870 -0.313 0.000 1.092 398 L CA 1.168 55.854 54.840 -0.257 0.000 0.759 398 L CB -0.481 41.382 42.059 -0.327 0.000 0.903 398 L HN 0.295 nan 8.230 nan 0.000 0.435 399 E N 0.379 120.307 120.200 -0.453 0.000 2.107 399 E HA -0.244 4.122 4.350 0.027 0.000 0.191 399 E C 1.987 178.461 176.600 -0.210 0.000 0.982 399 E CA 1.161 57.314 56.400 -0.413 0.000 0.809 399 E CB 0.290 29.639 29.700 -0.585 0.000 0.756 399 E HN 0.386 nan 8.360 nan 0.000 0.459 400 E N 0.290 120.393 120.200 -0.162 0.000 2.107 400 E HA -0.100 4.266 4.350 0.027 0.000 0.191 400 E C 2.046 178.595 176.600 -0.084 0.000 0.982 400 E CA 0.428 56.772 56.400 -0.094 0.000 0.809 400 E CB -0.215 29.446 29.700 -0.066 0.000 0.756 400 E HN 0.131 nan 8.360 nan 0.000 0.459 401 L N 0.414 121.580 121.223 -0.096 0.000 2.046 401 L HA -0.113 4.243 4.340 0.027 0.000 0.208 401 L C 2.355 179.179 176.870 -0.076 0.000 1.077 401 L CA 1.432 56.226 54.840 -0.077 0.000 0.747 401 L CB -1.165 40.846 42.059 -0.080 0.000 0.896 401 L HN 0.316 nan 8.230 nan 0.000 0.432 402 L N -1.132 120.034 121.223 -0.096 0.000 2.027 402 L HA -0.202 4.154 4.340 0.027 0.000 0.206 402 L C 2.452 179.283 176.870 -0.066 0.000 1.074 402 L CA 1.398 56.188 54.840 -0.083 0.000 0.745 402 L CB -0.833 41.165 42.059 -0.103 0.000 0.898 402 L HN 0.231 nan 8.230 nan 0.000 0.433 403 T N -0.463 114.050 114.554 -0.068 0.000 2.720 403 T HA -0.230 4.136 4.350 0.027 0.000 0.268 403 T C 1.866 176.543 174.700 -0.039 0.000 1.037 403 T CA 1.310 63.380 62.100 -0.049 0.000 1.144 403 T CB -0.155 68.686 68.868 -0.046 0.000 0.864 403 T HN 0.255 nan 8.240 nan 0.000 0.444 404 K N 0.517 120.893 120.400 -0.041 0.000 2.280 404 K HA -0.066 4.270 4.320 0.027 0.000 0.202 404 K C 2.511 179.093 176.600 -0.030 0.000 1.047 404 K CA 0.775 57.043 56.287 -0.032 0.000 0.942 404 K CB 0.008 32.489 32.500 -0.032 0.000 0.739 404 K HN 0.288 nan 8.250 nan 0.000 0.457 405 Q N 0.401 120.179 119.800 -0.036 0.000 2.187 405 Q HA -0.003 4.353 4.340 0.027 0.000 0.199 405 Q C 2.134 178.117 176.000 -0.028 0.000 0.957 405 Q CA 0.856 56.639 55.803 -0.034 0.000 0.857 405 Q CB -0.076 28.636 28.738 -0.043 0.000 0.929 405 Q HN 0.345 nan 8.270 nan 0.000 0.453 406 L N 0.054 121.259 121.223 -0.029 0.000 2.093 406 L HA -0.139 4.217 4.340 0.027 0.000 0.208 406 L C 2.304 179.164 176.870 -0.017 0.000 1.085 406 L CA 0.804 55.630 54.840 -0.023 0.000 0.755 406 L CB -0.453 41.592 42.059 -0.024 0.000 0.904 406 L HN 0.168 nan 8.230 nan 0.000 0.435 407 L N -0.478 120.735 121.223 -0.016 0.000 2.027 407 L HA -0.153 4.204 4.340 0.027 0.000 0.206 407 L C 2.914 179.779 176.870 -0.007 0.000 1.074 407 L CA 1.126 55.959 54.840 -0.011 0.000 0.745 407 L CB -0.800 41.252 42.059 -0.012 0.000 0.898 407 L HN 0.212 nan 8.230 nan 0.000 0.433 408 A N 0.210 123.025 122.820 -0.008 0.000 1.940 408 A HA -0.175 4.161 4.320 0.027 0.000 0.219 408 A C 2.276 179.862 177.584 0.003 0.000 1.176 408 A CA 1.508 53.544 52.037 -0.002 0.000 0.631 408 A CB -0.698 18.300 19.000 -0.004 0.000 0.814 408 A HN 0.359 nan 8.150 nan 0.000 0.446 409 L N -0.536 120.685 121.223 -0.003 0.000 2.056 409 L HA -0.163 4.194 4.340 0.027 0.000 0.207 409 L C 1.780 178.651 176.870 0.002 0.000 1.078 409 L CA 1.310 56.150 54.840 0.000 0.000 0.749 409 L CB -0.622 41.431 42.059 -0.009 0.000 0.901 409 L HN 0.286 nan 8.230 nan 0.000 0.433 410 D N 0.300 120.699 120.400 -0.002 0.000 2.309 410 D HA -0.132 4.524 4.640 0.027 0.000 0.212 410 D C 1.945 178.247 176.300 0.003 0.000 0.968 410 D CA 1.190 55.190 54.000 -0.001 0.000 0.882 410 D CB 0.071 40.869 40.800 -0.003 0.000 0.918 410 D HN 0.324 nan 8.370 nan 0.000 0.503 411 A N 0.182 123.006 122.820 0.006 0.000 2.208 411 A HA 0.098 4.434 4.320 0.027 0.000 0.209 411 A C 0.985 178.579 177.584 0.015 0.000 1.161 411 A CA -0.074 51.969 52.037 0.010 0.000 0.782 411 A CB 0.259 19.265 19.000 0.010 0.000 0.816 411 A HN 0.035 nan 8.150 nan 0.000 0.477 412 V N 1.926 121.850 119.914 0.018 0.000 2.427 412 V HA 0.125 4.261 4.120 0.027 0.000 0.268 412 V C -0.347 175.760 176.094 0.021 0.000 1.046 412 V CA -0.344 61.971 62.300 0.025 0.000 0.970 412 V CB 0.984 32.825 31.823 0.031 0.000 1.001 412 V HN 0.398 nan 8.190 nan 0.000 0.476 413 D N 8.140 128.554 120.400 0.023 0.000 2.456 413 D HA 0.270 4.926 4.640 0.027 0.000 0.219 413 D C -1.174 175.139 176.300 0.021 0.000 1.126 413 D CA -2.203 51.809 54.000 0.019 0.000 0.890 413 D CB 1.609 42.420 40.800 0.018 0.000 1.025 413 D HN 0.296 nan 8.370 nan 0.000 0.511 414 P HA -0.070 nan 4.420 nan 0.000 0.242 414 P C -0.258 177.048 177.300 0.010 0.000 1.197 414 P CA 0.265 63.374 63.100 0.014 0.000 0.765 414 P CB 0.218 31.922 31.700 0.007 0.000 0.936 415 Q N -0.661 119.145 119.800 0.011 0.000 2.435 415 Q HA -0.176 4.180 4.340 0.027 0.000 0.286 415 Q C 1.110 177.113 176.000 0.004 0.000 1.229 415 Q CA 0.934 56.742 55.803 0.009 0.000 0.884 415 Q CB -2.719 26.026 28.738 0.011 0.000 1.245 415 Q HN 0.473 nan 8.270 nan 0.000 0.488 416 G N -0.902 107.900 108.800 0.002 0.000 2.212 416 G HA2 -0.387 3.589 3.960 0.027 0.000 0.267 416 G HA3 -0.387 3.589 3.960 0.027 0.000 0.267 416 G C -0.064 174.834 174.900 -0.004 0.000 1.002 416 G CA 0.404 45.504 45.100 -0.001 0.000 0.729 416 G HN 0.430 nan 8.290 nan 0.000 0.517 417 E N 0.418 120.615 120.200 -0.005 0.000 2.259 417 E HA 0.310 4.676 4.350 0.027 0.000 0.281 417 E C 1.431 178.023 176.600 -0.014 0.000 1.037 417 E CA -0.328 56.066 56.400 -0.010 0.000 0.854 417 E CB 0.661 30.353 29.700 -0.013 0.000 1.051 417 E HN 0.265 nan 8.360 nan 0.000 0.409 418 E N 4.191 124.382 120.200 -0.015 0.000 2.041 418 E HA -0.269 4.097 4.350 0.027 0.000 0.227 418 E C 1.524 178.112 176.600 -0.021 0.000 1.039 418 E CA 2.273 58.663 56.400 -0.017 0.000 0.904 418 E CB -0.029 29.662 29.700 -0.016 0.000 0.808 418 E HN 0.534 nan 8.360 nan 0.000 0.510 419 K N -0.586 119.798 120.400 -0.026 0.000 2.059 419 K HA -0.205 4.132 4.320 0.027 0.000 0.212 419 K C 2.355 178.934 176.600 -0.035 0.000 1.050 419 K CA 1.688 57.956 56.287 -0.033 0.000 0.927 419 K CB -0.474 32.002 32.500 -0.040 0.000 0.714 419 K HN 0.268 nan 8.250 nan 0.000 0.447 420 c N 0.909 119.491 118.600 -0.030 0.000 2.432 420 c HA -0.032 4.554 4.570 0.027 0.000 0.280 420 c C 2.294 176.375 174.090 -0.015 0.000 1.353 420 c CA 0.436 56.753 56.329 -0.020 0.000 1.766 420 c CB -0.533 41.972 42.510 -0.007 0.000 1.924 420 c HN 0.425 nan 8.230 nan 0.000 0.509 421 K N 1.202 121.593 120.400 -0.016 0.000 2.097 421 K HA -0.066 4.270 4.320 0.027 0.000 0.205 421 K C 2.237 178.823 176.600 -0.022 0.000 1.050 421 K CA 1.540 57.818 56.287 -0.014 0.000 0.938 421 K CB -0.218 32.275 32.500 -0.013 0.000 0.718 421 K HN 0.489 nan 8.250 nan 0.000 0.442 422 A N 1.329 124.132 122.820 -0.029 0.000 1.930 422 A HA 0.041 4.377 4.320 0.027 0.000 0.215 422 A C 2.336 179.887 177.584 -0.055 0.000 1.176 422 A CA 1.335 53.349 52.037 -0.038 0.000 0.632 422 A CB -0.477 18.500 19.000 -0.037 0.000 0.819 422 A HN 0.281 nan 8.150 nan 0.000 0.445 423 A N 0.076 122.862 122.820 -0.057 0.000 1.865 423 A HA -0.212 4.124 4.320 0.027 0.000 0.217 423 A C 2.284 179.828 177.584 -0.066 0.000 1.191 423 A CA 1.839 53.830 52.037 -0.078 0.000 0.623 423 A CB -0.577 18.392 19.000 -0.052 0.000 0.826 423 A HN 0.514 nan 8.150 nan 0.000 0.444 424 R N -0.228 120.252 120.500 -0.034 0.000 2.081 424 R HA -0.162 4.194 4.340 0.027 0.000 0.235 424 R C 2.317 178.596 176.300 -0.036 0.000 1.131 424 R CA 1.889 57.975 56.100 -0.024 0.000 0.960 424 R CB -0.272 30.024 30.300 -0.007 0.000 0.856 424 R HN 0.570 nan 8.270 nan 0.000 0.436 425 K N 0.031 120.409 120.400 -0.038 0.000 2.097 425 K HA -0.225 4.111 4.320 0.027 0.000 0.206 425 K C 2.071 178.639 176.600 -0.052 0.000 1.049 425 K CA 1.667 57.931 56.287 -0.038 0.000 0.933 425 K CB 0.055 32.535 32.500 -0.033 0.000 0.717 425 K HN 0.068 nan 8.250 nan 0.000 0.442 426 Q N 0.275 120.030 119.800 -0.074 0.000 2.083 426 Q HA 0.009 4.365 4.340 0.027 0.000 0.198 426 Q C 1.789 177.725 176.000 -0.105 0.000 0.969 426 Q CA 1.772 57.515 55.803 -0.100 0.000 0.838 426 Q CB -0.275 28.374 28.738 -0.148 0.000 0.900 426 Q HN 0.395 nan 8.270 nan 0.000 0.436 427 A N -0.536 122.221 122.820 -0.106 0.000 1.917 427 A HA -0.181 4.156 4.320 0.027 0.000 0.219 427 A C 2.258 179.805 177.584 -0.062 0.000 1.182 427 A CA 1.790 53.773 52.037 -0.090 0.000 0.633 427 A CB -0.976 17.985 19.000 -0.065 0.000 0.819 427 A HN 0.268 nan 8.150 nan 0.000 0.448 428 V N -0.226 119.659 119.914 -0.049 0.000 2.407 428 V HA -0.279 3.857 4.120 0.027 0.000 0.248 428 V C 2.644 178.716 176.094 -0.036 0.000 1.055 428 V CA 2.337 64.615 62.300 -0.037 0.000 1.049 428 V CB -0.775 31.031 31.823 -0.029 0.000 0.662 428 V HN 0.545 nan 8.190 nan 0.000 0.455 429 R N -0.829 119.646 120.500 -0.042 0.000 2.115 429 R HA -0.092 4.264 4.340 0.027 0.000 0.230 429 R C 2.169 178.447 176.300 -0.037 0.000 1.111 429 R CA 1.117 57.196 56.100 -0.036 0.000 0.976 429 R CB -0.399 29.877 30.300 -0.040 0.000 0.870 429 R HN 0.369 nan 8.270 nan 0.000 0.445 430 L N 0.680 121.872 121.223 -0.051 0.000 2.027 430 L HA -0.049 4.307 4.340 0.027 0.000 0.206 430 L C 2.185 179.033 176.870 -0.036 0.000 1.074 430 L CA 1.930 56.741 54.840 -0.048 0.000 0.745 430 L CB -0.746 41.273 42.059 -0.067 0.000 0.898 430 L HN 0.106 nan 8.230 nan 0.000 0.433 431 A N -1.096 121.701 122.820 -0.039 0.000 1.877 431 A HA -0.274 4.062 4.320 0.027 0.000 0.216 431 A C 2.224 179.793 177.584 -0.025 0.000 1.186 431 A CA 1.902 53.918 52.037 -0.035 0.000 0.620 431 A CB -0.682 18.294 19.000 -0.039 0.000 0.822 431 A HN 0.636 nan 8.150 nan 0.000 0.443 432 Q N -0.687 119.101 119.800 -0.021 0.000 2.135 432 Q HA -0.190 4.166 4.340 0.027 0.000 0.204 432 Q C 2.116 178.119 176.000 0.005 0.000 0.981 432 Q CA 1.406 57.203 55.803 -0.010 0.000 0.856 432 Q CB -0.237 28.496 28.738 -0.009 0.000 0.902 432 Q HN 0.794 nan 8.270 nan 0.000 0.425 433 N N 0.772 119.475 118.700 0.005 0.000 2.309 433 N HA -0.129 4.628 4.740 0.027 0.000 0.182 433 N C 1.504 177.044 175.510 0.050 0.000 1.018 433 N CA 0.865 53.929 53.050 0.024 0.000 0.876 433 N CB 0.088 38.579 38.487 0.006 0.000 0.972 433 N HN 0.285 nan 8.380 nan 0.000 0.434 434 I N 0.452 121.039 120.570 0.028 0.000 2.480 434 I HA -0.145 4.041 4.170 0.027 0.000 0.251 434 I C 2.300 178.458 176.117 0.067 0.000 1.124 434 I CA 0.273 61.605 61.300 0.054 0.000 1.444 434 I CB -0.093 37.910 38.000 0.004 0.000 1.098 434 I HN 0.076 nan 8.210 nan 0.000 0.428 435 L N 0.033 121.263 121.223 0.012 0.000 2.012 435 L HA -0.257 4.099 4.340 0.027 0.000 0.210 435 L C 2.787 179.668 176.870 0.019 0.000 1.073 435 L CA 1.697 56.525 54.840 -0.020 0.000 0.748 435 L CB -0.460 41.581 42.059 -0.029 0.000 0.891 435 L HN 0.253 nan 8.230 nan 0.000 0.431 436 S N -1.156 114.573 115.700 0.049 0.000 2.382 436 S HA -0.272 4.214 4.470 0.027 0.000 0.228 436 S C 2.043 176.699 174.600 0.093 0.000 1.027 436 S CA 1.242 59.480 58.200 0.063 0.000 0.991 436 S CB -0.393 62.845 63.200 0.063 0.000 0.823 436 S HN 0.477 nan 8.310 nan 0.000 0.469 437 Y N 1.444 121.750 120.300 0.010 0.000 2.181 437 Y HA -0.042 4.539 4.550 0.052 0.000 0.288 437 Y C 1.999 177.925 175.900 0.042 0.000 1.146 437 Y CA 1.680 59.796 58.100 0.026 0.000 1.164 437 Y CB -0.685 37.786 38.460 0.017 0.000 0.982 437 Y HN 0.337 nan 8.280 nan 0.000 0.515 438 L N 0.376 121.574 121.223 -0.041 0.000 2.083 438 L HA -0.182 4.175 4.340 0.027 0.000 0.209 438 L C 1.884 178.749 176.870 -0.009 0.000 1.083 438 L CA 2.141 56.907 54.840 -0.124 0.000 0.752 438 L CB -0.790 41.154 42.059 -0.192 0.000 0.899 438 L HN 0.173 nan 8.230 nan 0.000 0.433 439 D N -0.745 119.680 120.400 0.042 0.000 2.144 439 D HA -0.135 4.521 4.640 0.027 0.000 0.200 439 D C 2.316 178.632 176.300 0.026 0.000 0.978 439 D CA 1.303 55.359 54.000 0.094 0.000 0.833 439 D CB -0.056 40.791 40.800 0.078 0.000 0.961 439 D HN 0.358 nan 8.370 nan 0.000 0.470 440 L N 0.864 122.076 121.223 -0.018 0.000 2.093 440 L HA -0.122 4.234 4.340 0.027 0.000 0.208 440 L C 2.344 179.183 176.870 -0.053 0.000 1.085 440 L CA 1.056 55.880 54.840 -0.028 0.000 0.755 440 L CB -0.326 41.721 42.059 -0.019 0.000 0.904 440 L HN 0.087 nan 8.230 nan 0.000 0.435 441 K N -0.423 119.906 120.400 -0.119 0.000 2.426 441 K HA 0.014 4.350 4.320 0.027 0.000 0.193 441 K C 1.522 178.148 176.600 0.043 0.000 1.028 441 K CA 1.112 57.352 56.287 -0.079 0.000 1.047 441 K CB 0.105 32.487 32.500 -0.195 0.000 0.821 441 K HN 0.255 nan 8.250 nan 0.000 0.513 442 S N -0.634 115.114 115.700 0.081 0.000 2.603 442 S HA 0.071 4.557 4.470 0.027 0.000 0.232 442 S C -0.137 174.438 174.600 -0.042 0.000 1.016 442 S CA -0.568 57.696 58.200 0.107 0.000 0.976 442 S CB 0.066 63.405 63.200 0.232 0.000 0.921 442 S HN 0.170 nan 8.310 nan 0.000 0.516 443 D N 2.559 122.935 120.400 -0.039 0.000 2.350 443 D HA 0.332 4.988 4.640 0.027 0.000 0.249 443 D C -0.214 176.038 176.300 -0.079 0.000 1.119 443 D CA 0.308 54.269 54.000 -0.064 0.000 0.886 443 D CB 0.873 41.661 40.800 -0.020 0.000 1.195 443 D HN 0.434 nan 8.370 nan 0.000 0.437 444 E N 2.314 122.429 120.200 -0.140 0.000 2.263 444 E HA 0.325 4.691 4.350 0.027 0.000 0.264 444 E C -0.196 176.301 176.600 -0.171 0.000 0.923 444 E CA -1.069 55.177 56.400 -0.257 0.000 0.802 444 E CB 1.385 30.826 29.700 -0.432 0.000 1.228 444 E HN 0.475 nan 8.360 nan 0.000 0.417 445 W N 1.376 122.662 121.300 -0.023 0.000 2.216 445 W HA 0.190 4.852 4.660 0.004 0.000 0.326 445 W C 0.209 176.709 176.519 -0.032 0.000 1.319 445 W CA -0.368 56.973 57.345 -0.005 0.000 1.213 445 W CB 0.137 29.602 29.460 0.008 0.000 1.171 445 W HN 0.719 nan 8.180 nan 0.000 0.557 446 E N 1.634 121.995 120.200 0.269 0.000 2.033 446 E HA -0.120 4.246 4.350 0.027 0.000 0.189 446 E C -0.255 176.313 176.600 -0.053 0.000 0.979 446 E CA 1.324 57.764 56.400 0.067 0.000 0.802 446 E CB -0.113 29.721 29.700 0.224 0.000 0.763 446 E HN 0.375 nan 8.360 nan 0.000 0.449 447 Y N 0.000 120.470 120.300 0.283 0.000 2.660 447 Y HA 0.000 4.561 4.550 0.018 0.000 0.201 447 Y CA 0.000 58.229 58.100 0.214 0.000 1.940 447 Y CB 0.000 38.518 38.460 0.097 0.000 1.050 447 Y HN 0.000 nan 8.280 nan 0.000 0.758