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 1ibc_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPAGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 318 I N -2.541 118.025 120.570 -0.006 0.000 2.769 318 I HA 0.800 4.970 4.170 -0.001 0.000 0.298 318 I C -1.046 175.065 176.117 -0.010 0.000 1.128 318 I CA -0.843 60.453 61.300 -0.007 0.000 1.031 318 I CB 2.224 40.219 38.000 -0.007 0.000 1.235 318 I HN 0.597 nan 8.210 nan 0.000 0.423 319 K N 3.191 123.583 120.400 -0.013 0.000 2.443 319 K HA 0.573 4.893 4.320 -0.001 0.000 0.251 319 K C -1.201 175.384 176.600 -0.025 0.000 0.972 319 K CA -1.056 55.221 56.287 -0.018 0.000 0.833 319 K CB 3.033 35.523 32.500 -0.016 0.000 1.317 319 K HN 0.505 nan 8.250 nan 0.000 0.441 320 K N 0.718 121.095 120.400 -0.038 0.000 2.118 320 K HA 0.609 4.928 4.320 -0.001 0.000 0.264 320 K C -0.789 175.767 176.600 -0.074 0.000 1.000 320 K CA -0.509 55.744 56.287 -0.056 0.000 0.929 320 K CB 1.550 34.005 32.500 -0.074 0.000 1.021 320 K HN 0.650 nan 8.250 nan 0.000 0.463 321 A N 1.683 124.457 122.820 -0.076 0.000 2.556 321 A HA 0.384 4.704 4.320 -0.001 0.000 0.294 321 A C -1.272 176.267 177.584 -0.076 0.000 1.091 321 A CA -0.827 51.172 52.037 -0.065 0.000 0.704 321 A CB 0.750 19.748 19.000 -0.002 0.000 1.300 321 A HN 0.724 nan 8.150 nan 0.000 0.406 322 H N 1.520 120.600 119.070 0.015 0.000 2.803 322 H HA 0.134 4.689 4.556 -0.001 0.000 0.330 322 H C 1.185 176.535 175.328 0.036 0.000 1.057 322 H CA 0.639 56.703 56.048 0.026 0.000 1.458 322 H CB 1.510 31.289 29.762 0.029 0.000 1.470 322 H HN 0.677 nan 8.280 nan 0.000 0.560 323 I N 1.683 122.345 120.570 0.153 0.000 2.286 323 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 323 I C 0.598 176.810 176.117 0.157 0.000 1.115 323 I CA 1.320 62.691 61.300 0.119 0.000 1.392 323 I CB 0.282 38.333 38.000 0.085 0.000 1.065 323 I HN 0.564 nan 8.210 nan 0.000 0.418 324 E N 1.351 121.659 120.200 0.180 0.000 2.218 324 E HA 0.408 4.758 4.350 -0.001 0.000 0.263 324 E C -0.907 175.814 176.600 0.200 0.000 0.879 324 E CA -0.669 55.872 56.400 0.235 0.000 0.762 324 E CB 1.086 30.885 29.700 0.165 0.000 1.166 324 E HN 0.070 nan 8.360 nan 0.000 0.415 325 K N 3.202 123.732 120.400 0.217 0.000 2.625 325 K HA 0.145 4.465 4.320 -0.001 0.000 0.284 325 K C -1.350 175.223 176.600 -0.045 0.000 0.984 325 K CA -0.342 55.988 56.287 0.073 0.000 0.865 325 K CB 1.099 33.589 32.500 -0.016 0.000 1.468 325 K HN 0.583 nan 8.250 nan 0.000 0.407 326 D N 0.765 121.132 120.400 -0.056 0.000 2.907 326 D HA -0.200 4.439 4.640 -0.001 0.000 0.226 326 D C -0.545 175.647 176.300 -0.180 0.000 1.141 326 D CA 1.165 55.080 54.000 -0.141 0.000 0.779 326 D CB -1.325 39.345 40.800 -0.216 0.000 1.095 326 D HN 0.153 nan 8.370 nan 0.000 0.430 327 F N 0.200 120.144 119.950 -0.011 0.000 2.457 327 F HA 0.724 5.251 4.527 -0.000 0.000 0.330 327 F C 0.759 176.588 175.800 0.047 0.000 1.069 327 F CA -0.777 57.234 58.000 0.019 0.000 1.009 327 F CB 1.433 40.447 39.000 0.024 0.000 1.276 327 F HN -0.020 nan 8.300 nan 0.000 0.492 328 I N 1.359 122.151 120.570 0.370 0.000 2.763 328 I HA 0.450 4.620 4.170 -0.001 0.000 0.279 328 I C -1.693 174.606 176.117 0.305 0.000 1.495 328 I CA -0.161 61.307 61.300 0.281 0.000 1.125 328 I CB 0.402 38.553 38.000 0.253 0.000 1.467 328 I HN 0.646 nan 8.210 nan 0.000 0.423 329 A N 6.110 129.071 122.820 0.235 0.000 2.282 329 A HA 0.880 5.200 4.320 -0.001 0.000 0.319 329 A C -1.435 176.304 177.584 0.260 0.000 1.121 329 A CA -0.312 51.847 52.037 0.204 0.000 0.836 329 A CB 1.092 20.151 19.000 0.099 0.000 1.146 329 A HN 0.665 nan 8.150 nan 0.000 0.494 330 F N 1.522 121.448 119.950 -0.039 0.000 2.941 330 F HA 0.448 4.975 4.527 -0.001 0.000 0.359 330 F C -0.734 174.992 175.800 -0.124 0.000 1.231 330 F CA -1.304 56.598 58.000 -0.164 0.000 1.089 330 F CB 0.769 39.427 39.000 -0.571 0.000 1.407 330 F HN 0.638 nan 8.300 nan 0.000 0.538 331 C N 2.743 121.806 119.300 -0.394 0.000 2.364 331 C HA 0.444 4.904 4.460 -0.001 0.000 0.356 331 C C 1.851 176.065 174.990 -1.293 0.000 1.201 331 C CA 0.082 58.708 59.018 -0.652 0.000 2.227 331 C CB 1.233 28.740 27.740 -0.389 0.000 2.387 331 C HN 0.874 nan 8.230 nan 0.000 0.546 332 S N 0.963 115.737 115.700 -1.543 0.000 2.447 332 S HA -0.012 4.457 4.470 -0.001 0.000 0.233 332 S C 0.617 174.639 174.600 -0.963 0.000 1.006 332 S CA 0.823 57.923 58.200 -1.833 0.000 0.957 332 S CB -0.440 62.041 63.200 -1.198 0.000 0.773 332 S HN 1.031 nan 8.310 nan 0.000 0.507 333 S N 0.322 115.626 115.700 -0.660 0.000 2.705 333 S HA 0.637 5.107 4.470 -0.001 0.000 0.280 333 S C -0.524 173.889 174.600 -0.311 0.000 1.174 333 S CA -0.590 57.353 58.200 -0.429 0.000 0.823 333 S CB 1.061 64.051 63.200 -0.350 0.000 1.162 333 S HN 0.397 nan 8.310 nan 0.000 0.487 334 T N -0.770 113.655 114.554 -0.215 0.000 2.918 334 T HA 0.674 5.024 4.350 -0.001 0.000 0.283 334 T C -2.977 171.640 174.700 -0.138 0.000 1.001 334 T CA -1.905 60.106 62.100 -0.149 0.000 1.041 334 T CB 0.191 68.999 68.868 -0.100 0.000 1.028 334 T HN 0.419 nan 8.240 nan 0.000 0.511 335 P HA 0.068 nan 4.420 nan 0.000 0.264 335 P C 0.436 177.683 177.300 -0.089 0.000 1.179 335 P CA 0.572 63.614 63.100 -0.097 0.000 0.763 335 P CB 0.115 31.771 31.700 -0.073 0.000 0.806 336 D N -1.439 118.906 120.400 -0.091 0.000 2.705 336 D HA -0.150 4.490 4.640 -0.001 0.000 0.187 336 D C -0.084 176.156 176.300 -0.099 0.000 1.015 336 D CA 1.232 55.182 54.000 -0.083 0.000 1.030 336 D CB -0.935 39.828 40.800 -0.062 0.000 1.100 336 D HN 0.496 nan 8.370 nan 0.000 0.439 337 N N 0.671 119.298 118.700 -0.122 0.000 2.417 337 N HA 0.403 5.142 4.740 -0.001 0.000 0.300 337 N C 0.581 175.963 175.510 -0.212 0.000 1.102 337 N CA -0.319 52.643 53.050 -0.146 0.000 0.886 337 N CB 2.420 40.834 38.487 -0.122 0.000 1.203 337 N HN 0.069 nan 8.380 nan 0.000 0.496 338 V N -0.990 118.762 119.914 -0.271 0.000 3.336 338 V HA 0.627 4.747 4.120 -0.001 0.000 0.304 338 V C 0.350 176.153 176.094 -0.485 0.000 1.073 338 V CA -0.277 61.788 62.300 -0.391 0.000 1.074 338 V CB 0.941 32.453 31.823 -0.519 0.000 1.161 338 V HN 0.591 nan 8.190 nan 0.000 0.460 339 S N -0.264 115.109 115.700 -0.546 0.000 2.570 339 S HA 0.653 5.123 4.470 -0.001 0.000 0.286 339 S C -1.281 173.004 174.600 -0.526 0.000 1.099 339 S CA -0.450 57.467 58.200 -0.471 0.000 0.913 339 S CB 1.436 64.443 63.200 -0.321 0.000 1.085 339 S HN 0.782 nan 8.310 nan 0.000 0.480 340 W N 1.407 122.708 121.300 0.002 0.000 2.415 340 W HA 0.767 5.427 4.660 -0.000 0.000 0.355 340 W C 0.565 177.127 176.519 0.070 0.000 1.161 340 W CA -0.678 56.696 57.345 0.047 0.000 1.315 340 W CB 0.682 30.190 29.460 0.080 0.000 1.261 340 W HN 0.374 nan 8.180 nan 0.000 0.636 341 R N 1.158 121.870 120.500 0.354 0.000 2.561 341 R HA 0.223 4.563 4.340 -0.001 0.000 0.266 341 R C -1.988 174.474 176.300 0.270 0.000 1.091 341 R CA -0.974 55.272 56.100 0.243 0.000 0.927 341 R CB 1.508 31.889 30.300 0.134 0.000 1.240 341 R HN 0.684 nan 8.270 nan 0.000 0.449 342 H N 4.367 123.511 119.070 0.123 0.000 2.489 342 H HA 0.381 4.937 4.556 -0.001 0.000 0.343 342 H C -2.010 173.358 175.328 0.067 0.000 1.086 342 H CA -1.967 54.135 56.048 0.090 0.000 1.198 342 H CB 2.290 32.097 29.762 0.074 0.000 1.490 342 H HN 0.346 nan 8.280 nan 0.000 0.504 343 P HA -0.160 nan 4.420 nan 0.000 0.217 343 P C 0.461 177.657 177.300 -0.174 0.000 1.148 343 P CA 2.088 65.041 63.100 -0.246 0.000 0.834 343 P CB 0.348 31.882 31.700 -0.276 0.000 0.783 344 T N -7.026 107.397 114.554 -0.218 0.000 3.145 344 T HA 0.399 4.749 4.350 -0.001 0.000 0.281 344 T C 0.895 175.690 174.700 0.159 0.000 1.003 344 T CA -0.151 61.952 62.100 0.004 0.000 0.901 344 T CB -0.274 68.607 68.868 0.021 0.000 1.112 344 T HN -0.029 nan 8.240 nan 0.000 0.535 345 M N 0.623 120.367 119.600 0.239 0.000 2.193 345 M HA 0.416 4.896 4.480 -0.001 0.000 0.365 345 M C 1.176 177.577 176.300 0.168 0.000 0.877 345 M CA 0.119 55.554 55.300 0.226 0.000 1.077 345 M CB 1.375 34.133 32.600 0.264 0.000 1.967 345 M HN 0.500 nan 8.290 nan 0.000 0.668 346 G N 1.270 110.161 108.800 0.152 0.000 2.692 346 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.248 346 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.248 346 G C -0.402 174.598 174.900 0.167 0.000 1.340 346 G CA -0.353 44.825 45.100 0.129 0.000 0.896 346 G HN 0.368 nan 8.290 nan 0.000 0.570 347 S N 0.025 115.819 115.700 0.156 0.000 2.549 347 S HA 0.307 4.776 4.470 -0.001 0.000 0.283 347 S C 1.965 176.703 174.600 0.230 0.000 1.320 347 S CA -0.096 58.221 58.200 0.195 0.000 1.058 347 S CB 1.448 64.758 63.200 0.182 0.000 0.882 347 S HN 1.665 nan 8.310 nan 0.000 0.498 348 V N 1.524 121.616 119.914 0.297 0.000 2.343 348 V HA -0.147 3.973 4.120 -0.001 0.000 0.247 348 V C 1.751 178.111 176.094 0.443 0.000 1.051 348 V CA 1.594 64.104 62.300 0.350 0.000 1.036 348 V CB -1.308 30.786 31.823 0.451 0.000 0.654 348 V HN 0.790 nan 8.190 nan 0.000 0.451 349 F N 1.287 121.384 119.950 0.246 0.000 2.065 349 F HA -0.184 4.342 4.527 -0.000 0.000 0.298 349 F C 2.203 178.073 175.800 0.117 0.000 1.112 349 F CA 1.787 59.846 58.000 0.099 0.000 1.212 349 F CB -0.312 38.596 39.000 -0.153 0.000 0.975 349 F HN 0.020 nan 8.300 nan 0.000 0.476 350 I N 0.865 121.486 120.570 0.085 0.000 2.090 350 I HA -0.207 3.963 4.170 -0.001 0.000 0.236 350 I C 2.929 179.053 176.117 0.012 0.000 1.064 350 I CA 1.658 62.944 61.300 -0.023 0.000 1.324 350 I CB -2.311 35.741 38.000 0.087 0.000 1.044 350 I HN 0.294 nan 8.210 nan 0.000 0.399 351 G N 0.283 109.134 108.800 0.085 0.000 2.475 351 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.220 351 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.220 351 G C 1.980 176.939 174.900 0.098 0.000 1.125 351 G CA 1.030 46.181 45.100 0.085 0.000 0.755 351 G HN 0.322 nan 8.290 nan 0.000 0.565 352 R N -0.570 120.011 120.500 0.136 0.000 2.093 352 R HA 0.249 4.589 4.340 -0.001 0.000 0.224 352 R C 2.464 178.901 176.300 0.229 0.000 1.101 352 R CA 0.380 56.611 56.100 0.217 0.000 0.979 352 R CB -0.348 30.132 30.300 0.301 0.000 0.877 352 R HN 0.343 nan 8.270 nan 0.000 0.441 353 L N 0.777 122.016 121.223 0.026 0.000 2.012 353 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 353 L C 2.057 178.998 176.870 0.117 0.000 1.073 353 L CA 1.712 56.556 54.840 0.008 0.000 0.748 353 L CB -0.311 41.598 42.059 -0.250 0.000 0.891 353 L HN 0.316 nan 8.230 nan 0.000 0.431 354 I N -0.117 120.496 120.570 0.071 0.000 2.099 354 I HA -0.364 3.806 4.170 -0.001 0.000 0.239 354 I C 2.441 178.611 176.117 0.089 0.000 1.066 354 I CA 1.558 62.903 61.300 0.074 0.000 1.324 354 I CB -0.492 37.538 38.000 0.050 0.000 1.037 354 I HN 0.298 nan 8.210 nan 0.000 0.401 355 E N 0.017 120.274 120.200 0.094 0.000 2.108 355 E HA -0.311 4.039 4.350 -0.001 0.000 0.203 355 E C 2.152 178.766 176.600 0.023 0.000 1.022 355 E CA 2.064 58.488 56.400 0.041 0.000 0.823 355 E CB -0.270 29.450 29.700 0.033 0.000 0.744 355 E HN 0.592 nan 8.360 nan 0.000 0.456 356 H N -0.877 118.268 119.070 0.125 0.000 2.395 356 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 356 H C 1.834 177.273 175.328 0.183 0.000 1.070 356 H CA 1.329 57.515 56.048 0.230 0.000 1.356 356 H CB 0.017 29.936 29.762 0.262 0.000 1.401 356 H HN 0.048 nan 8.280 nan 0.000 0.524 357 M N 0.674 120.408 119.600 0.222 0.000 2.065 357 M HA -0.207 4.273 4.480 -0.001 0.000 0.259 357 M C 1.927 178.251 176.300 0.041 0.000 1.069 357 M CA 1.720 57.091 55.300 0.118 0.000 1.110 357 M CB -0.186 32.470 32.600 0.094 0.000 1.328 357 M HN 0.249 nan 8.290 nan 0.000 0.405 358 Q N -1.053 118.754 119.800 0.012 0.000 2.197 358 Q HA -0.257 4.083 4.340 -0.001 0.000 0.207 358 Q C 2.007 177.945 176.000 -0.104 0.000 0.984 358 Q CA 1.814 57.593 55.803 -0.040 0.000 0.869 358 Q CB -0.283 28.430 28.738 -0.042 0.000 0.906 358 Q HN 0.519 nan 8.270 nan 0.000 0.426 359 E N -0.035 120.067 120.200 -0.163 0.000 2.042 359 E HA -0.102 4.247 4.350 -0.001 0.000 0.189 359 E C 0.703 177.013 176.600 -0.483 0.000 0.974 359 E CA 1.122 57.278 56.400 -0.406 0.000 0.806 359 E CB 0.101 29.402 29.700 -0.666 0.000 0.769 359 E HN 0.427 nan 8.360 nan 0.000 0.451 360 Y N -0.855 119.427 120.300 -0.031 0.000 2.467 360 Y HA 0.480 5.030 4.550 -0.001 0.000 0.250 360 Y C 1.612 177.468 175.900 -0.074 0.000 1.155 360 Y CA 0.192 58.267 58.100 -0.040 0.000 1.249 360 Y CB 0.100 38.547 38.460 -0.022 0.000 1.146 360 Y HN 0.111 nan 8.280 nan 0.000 0.524 361 A N 0.142 122.973 122.820 0.018 0.000 2.024 361 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 361 A C 2.166 179.709 177.584 -0.068 0.000 1.164 361 A CA 1.864 53.865 52.037 -0.060 0.000 0.643 361 A CB -1.352 17.605 19.000 -0.072 0.000 0.806 361 A HN 0.718 nan 8.150 nan 0.000 0.451 362 C N -1.190 118.086 119.300 -0.040 0.000 2.450 362 C HA 0.079 4.539 4.460 -0.001 0.000 0.279 362 C C 2.553 177.541 174.990 -0.003 0.000 1.335 362 C CA 1.032 60.031 59.018 -0.031 0.000 1.749 362 C CB -1.149 26.573 27.740 -0.031 0.000 1.963 362 C HN 0.667 nan 8.230 nan 0.000 0.501 363 S N -1.735 113.991 115.700 0.044 0.000 2.604 363 S HA 0.312 4.782 4.470 -0.001 0.000 0.235 363 S C 0.267 174.969 174.600 0.171 0.000 1.043 363 S CA -0.111 58.147 58.200 0.096 0.000 0.997 363 S CB -0.523 62.730 63.200 0.089 0.000 0.956 363 S HN 0.667 nan 8.310 nan 0.000 0.535 364 C N 4.053 123.386 119.300 0.054 0.000 2.493 364 C HA 0.663 5.122 4.460 -0.001 0.000 0.326 364 C C 0.031 174.717 174.990 -0.506 0.000 1.200 364 C CA -1.465 57.467 59.018 -0.143 0.000 1.739 364 C CB 1.314 28.976 27.740 -0.131 0.000 2.300 364 C HN 0.614 nan 8.230 nan 0.000 0.500 365 D N 1.428 121.267 120.400 -0.936 0.000 2.344 365 D HA 0.116 4.756 4.640 -0.001 0.000 0.244 365 D C 1.069 176.983 176.300 -0.643 0.000 1.134 365 D CA -0.386 52.979 54.000 -1.058 0.000 0.930 365 D CB 0.979 41.144 40.800 -1.058 0.000 1.175 365 D HN 0.251 nan 8.370 nan 0.000 0.437 366 V N 1.645 121.181 119.914 -0.630 0.000 2.278 366 V HA -0.328 3.791 4.120 -0.001 0.000 0.251 366 V C 2.507 178.086 176.094 -0.858 0.000 1.062 366 V CA 2.286 64.136 62.300 -0.749 0.000 1.038 366 V CB -0.835 30.595 31.823 -0.655 0.000 0.646 366 V HN 0.617 nan 8.190 nan 0.000 0.447 367 E N -0.302 119.569 120.200 -0.548 0.000 2.070 367 E HA -0.324 4.026 4.350 -0.001 0.000 0.197 367 E C 2.230 178.654 176.600 -0.293 0.000 1.004 367 E CA 1.689 57.871 56.400 -0.364 0.000 0.805 367 E CB -0.182 29.402 29.700 -0.193 0.000 0.744 367 E HN 0.704 nan 8.360 nan 0.000 0.451 368 E N 1.179 121.198 120.200 -0.302 0.000 2.051 368 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 368 E C 1.956 178.413 176.600 -0.238 0.000 0.991 368 E CA 1.192 57.447 56.400 -0.241 0.000 0.799 368 E CB -0.196 29.349 29.700 -0.258 0.000 0.748 368 E HN 0.242 nan 8.360 nan 0.000 0.449 369 I N 0.076 120.470 120.570 -0.293 0.000 2.208 369 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 369 I C 1.885 177.968 176.117 -0.057 0.000 1.097 369 I CA 0.774 61.962 61.300 -0.186 0.000 1.363 369 I CB -0.436 37.453 38.000 -0.185 0.000 1.051 369 I HN 0.140 nan 8.210 nan 0.000 0.413 370 F N 1.123 120.865 119.950 -0.346 0.000 2.134 370 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 370 F C 2.733 178.384 175.800 -0.247 0.000 1.097 370 F CA 1.270 58.920 58.000 -0.583 0.000 1.264 370 F CB -1.188 37.206 39.000 -1.010 0.000 1.001 370 F HN 0.026 nan 8.300 nan 0.000 0.479 371 R N 0.829 121.345 120.500 0.026 0.000 2.080 371 R HA -0.183 4.156 4.340 -0.001 0.000 0.236 371 R C 2.190 178.530 176.300 0.066 0.000 1.137 371 R CA 1.744 57.877 56.100 0.056 0.000 0.943 371 R CB -0.208 30.087 30.300 -0.008 0.000 0.846 371 R HN 0.162 nan 8.270 nan 0.000 0.431 372 K N -0.235 120.135 120.400 -0.049 0.000 2.218 372 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 372 K C 1.936 178.470 176.600 -0.109 0.000 1.046 372 K CA 1.573 57.808 56.287 -0.088 0.000 0.933 372 K CB -0.012 32.365 32.500 -0.205 0.000 0.728 372 K HN 0.112 nan 8.250 nan 0.000 0.454 373 V N 0.969 120.813 119.914 -0.117 0.000 2.323 373 V HA -0.196 3.924 4.120 -0.001 0.000 0.244 373 V C 2.190 178.464 176.094 0.300 0.000 1.041 373 V CA 1.451 63.718 62.300 -0.056 0.000 1.025 373 V CB -0.432 31.522 31.823 0.219 0.000 0.656 373 V HN 0.272 nan 8.190 nan 0.000 0.451 374 R N -0.666 120.043 120.500 0.349 0.000 2.103 374 R HA -0.221 4.119 4.340 -0.001 0.000 0.242 374 R C 2.257 178.753 176.300 0.326 0.000 1.142 374 R CA 2.155 58.458 56.100 0.338 0.000 0.960 374 R CB -0.659 29.806 30.300 0.275 0.000 0.858 374 R HN 0.522 nan 8.270 nan 0.000 0.439 375 F N 1.863 121.893 119.950 0.132 0.000 2.202 375 F HA -0.229 4.298 4.527 -0.001 0.000 0.301 375 F C 2.295 178.157 175.800 0.104 0.000 1.082 375 F CA 1.762 59.819 58.000 0.096 0.000 1.313 375 F CB -0.116 38.914 39.000 0.049 0.000 1.024 375 F HN -0.006 nan 8.300 nan 0.000 0.495 376 S N -1.424 114.403 115.700 0.212 0.000 2.561 376 S HA -0.080 4.390 4.470 -0.001 0.000 0.225 376 S C 1.349 175.853 174.600 -0.160 0.000 0.977 376 S CA 0.386 58.612 58.200 0.044 0.000 0.926 376 S CB -1.002 62.281 63.200 0.138 0.000 0.769 376 S HN 0.340 nan 8.310 nan 0.000 0.533 377 F N 1.511 121.460 119.950 -0.000 0.000 2.695 377 F HA 0.405 4.931 4.527 -0.000 0.000 0.303 377 F C 2.013 177.784 175.800 -0.049 0.000 1.091 377 F CA -0.493 57.509 58.000 0.003 0.000 1.300 377 F CB 0.125 39.157 39.000 0.053 0.000 1.071 377 F HN 0.240 nan 8.300 nan 0.000 0.578 378 E N 0.474 120.663 120.200 -0.018 0.000 2.085 378 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 378 E C 0.831 177.380 176.600 -0.084 0.000 0.994 378 E CA 0.960 57.300 56.400 -0.099 0.000 0.801 378 E CB 0.114 29.623 29.700 -0.319 0.000 0.743 378 E HN 0.101 nan 8.360 nan 0.000 0.453 379 Q N 1.127 120.855 119.800 -0.119 0.000 2.349 379 Q HA 0.218 4.558 4.340 -0.001 0.000 0.254 379 Q C -2.443 173.527 176.000 -0.051 0.000 0.980 379 Q CA -2.302 53.450 55.803 -0.085 0.000 0.924 379 Q CB 1.489 30.164 28.738 -0.104 0.000 1.209 379 Q HN 0.044 nan 8.270 nan 0.000 0.445 380 P HA 0.020 nan 4.420 nan 0.000 0.257 380 P C -0.897 176.381 177.300 -0.036 0.000 1.227 380 P CA 0.195 63.296 63.100 0.002 0.000 0.981 380 P CB 0.396 32.104 31.700 0.014 0.000 1.044 381 A N 3.569 126.353 122.820 -0.060 0.000 3.033 381 A HA 0.473 4.793 4.320 -0.001 0.000 0.250 381 A C 1.760 179.259 177.584 -0.142 0.000 1.633 381 A CA 0.414 52.389 52.037 -0.103 0.000 1.290 381 A CB -1.346 17.576 19.000 -0.129 0.000 1.048 381 A HN 0.680 nan 8.150 nan 0.000 0.648 382 G N 1.410 110.139 108.800 -0.118 0.000 4.236 382 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.222 382 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.222 382 G C 0.960 175.708 174.900 -0.255 0.000 1.354 382 G CA 0.457 45.463 45.100 -0.157 0.000 0.966 382 G HN 1.225 nan 8.290 nan 0.000 0.624 383 R N 1.607 121.826 120.500 -0.468 0.000 4.556 383 R HA 0.682 5.022 4.340 -0.001 0.000 0.197 383 R C 0.670 176.773 176.300 -0.328 0.000 1.791 383 R CA 0.384 55.858 56.100 -1.045 0.000 1.526 383 R CB -0.182 29.321 30.300 -1.328 0.000 1.410 383 R HN 1.010 nan 8.270 nan 0.000 0.826 384 A N 1.815 124.687 122.820 0.086 0.000 2.540 384 A HA 0.010 4.330 4.320 -0.001 0.000 0.239 384 A C -0.054 177.805 177.584 0.457 0.000 1.061 384 A CA 0.377 52.567 52.037 0.256 0.000 0.758 384 A CB 0.333 19.440 19.000 0.179 0.000 0.991 384 A HN 0.803 nan 8.150 nan 0.000 0.502 385 Q N 0.773 120.782 119.800 0.348 0.000 2.352 385 Q HA 0.543 4.883 4.340 -0.001 0.000 0.270 385 Q C -1.883 174.113 176.000 -0.007 0.000 1.006 385 Q CA -0.669 55.232 55.803 0.164 0.000 0.880 385 Q CB 1.723 30.567 28.738 0.175 0.000 1.392 385 Q HN 0.767 nan 8.270 nan 0.000 0.401 386 M N 4.762 124.274 119.600 -0.146 0.000 2.035 386 M HA 0.501 4.980 4.480 -0.001 0.000 0.286 386 M C -2.751 173.398 176.300 -0.252 0.000 0.907 386 M CA -2.052 53.164 55.300 -0.139 0.000 0.935 386 M CB 1.645 34.225 32.600 -0.033 0.000 1.557 386 M HN 0.226 nan 8.290 nan 0.000 0.426 387 P HA 0.255 nan 4.420 nan 0.000 0.267 387 P C -1.057 176.149 177.300 -0.158 0.000 1.205 387 P CA 0.180 63.030 63.100 -0.417 0.000 0.765 387 P CB 0.553 32.041 31.700 -0.353 0.000 0.828 388 T N 2.017 116.445 114.554 -0.209 0.000 2.823 388 T HA 0.404 4.753 4.350 -0.001 0.000 0.279 388 T C -0.037 174.749 174.700 0.143 0.000 0.998 388 T CA -0.522 61.569 62.100 -0.015 0.000 0.994 388 T CB 0.853 69.678 68.868 -0.073 0.000 0.960 388 T HN 0.104 nan 8.240 nan 0.000 0.448 389 T N 3.503 118.199 114.554 0.237 0.000 2.767 389 T HA 0.452 4.802 4.350 -0.001 0.000 0.288 389 T C -0.190 174.595 174.700 0.142 0.000 0.963 389 T CA -0.457 61.807 62.100 0.273 0.000 1.019 389 T CB 0.858 69.863 68.868 0.227 0.000 0.923 389 T HN 0.578 nan 8.240 nan 0.000 0.468 390 E N 1.128 121.402 120.200 0.123 0.000 2.392 390 E HA 0.495 4.845 4.350 -0.001 0.000 0.269 390 E C -0.337 176.300 176.600 0.063 0.000 0.924 390 E CA -1.108 55.331 56.400 0.065 0.000 0.784 390 E CB 1.459 31.171 29.700 0.020 0.000 1.292 390 E HN 0.516 nan 8.360 nan 0.000 0.447 391 R N 0.548 121.066 120.500 0.029 0.000 3.225 391 R HA -0.173 4.167 4.340 -0.001 0.000 0.245 391 R C -1.208 175.130 176.300 0.062 0.000 0.928 391 R CA -0.085 56.024 56.100 0.015 0.000 0.632 391 R CB -1.382 28.890 30.300 -0.046 0.000 1.038 391 R HN 0.145 nan 8.270 nan 0.000 0.461 392 V N 1.518 121.476 119.914 0.075 0.000 2.455 392 V HA 0.124 4.244 4.120 -0.001 0.000 0.273 392 V C 1.365 177.504 176.094 0.074 0.000 1.045 392 V CA 0.928 63.284 62.300 0.094 0.000 0.976 392 V CB 1.518 33.389 31.823 0.080 0.000 0.993 392 V HN 0.563 nan 8.190 nan 0.000 0.475 393 T N 1.965 116.576 114.554 0.096 0.000 3.231 393 T HA 0.372 4.722 4.350 -0.001 0.000 0.292 393 T C 0.060 174.774 174.700 0.023 0.000 1.001 393 T CA -0.317 61.818 62.100 0.058 0.000 0.920 393 T CB -0.245 68.680 68.868 0.096 0.000 1.140 393 T HN 0.269 nan 8.240 nan 0.000 0.525 394 L N 3.448 124.688 121.223 0.027 0.000 2.530 394 L HA 0.225 4.564 4.340 -0.001 0.000 0.273 394 L C 1.776 178.638 176.870 -0.012 0.000 1.141 394 L CA -0.120 54.718 54.840 -0.004 0.000 0.905 394 L CB 0.502 42.565 42.059 0.007 0.000 1.202 394 L HN 0.414 nan 8.230 nan 0.000 0.473 395 T N 0.050 114.588 114.554 -0.027 0.000 3.129 395 T HA 0.181 4.530 4.350 -0.001 0.000 0.251 395 T C 0.760 175.458 174.700 -0.003 0.000 1.117 395 T CA 0.024 62.111 62.100 -0.022 0.000 1.034 395 T CB 0.116 68.963 68.868 -0.036 0.000 0.968 395 T HN 0.545 nan 8.240 nan 0.000 0.526 396 R N -1.001 119.501 120.500 0.004 0.000 2.781 396 R HA 0.605 4.945 4.340 -0.001 0.000 0.269 396 R C -1.114 175.215 176.300 0.048 0.000 1.025 396 R CA -1.008 55.112 56.100 0.034 0.000 0.914 396 R CB 0.979 31.307 30.300 0.047 0.000 1.236 396 R HN 0.101 nan 8.270 nan 0.000 0.465 397 C N 1.265 120.615 119.300 0.083 0.000 2.601 397 C HA 0.345 4.804 4.460 -0.001 0.000 0.409 397 C C -0.261 174.829 174.990 0.168 0.000 1.293 397 C CA -0.234 58.814 59.018 0.050 0.000 2.101 397 C CB -0.513 27.269 27.740 0.070 0.000 2.639 397 C HN 0.540 nan 8.230 nan 0.000 0.592 398 F N 3.886 123.745 119.950 -0.153 0.000 2.359 398 F HA 0.479 5.006 4.527 -0.001 0.000 0.370 398 F C -0.823 174.871 175.800 -0.176 0.000 1.077 398 F CA -1.588 56.360 58.000 -0.086 0.000 1.136 398 F CB -0.335 38.601 39.000 -0.107 0.000 1.387 398 F HN 0.590 nan 8.300 nan 0.000 0.468 399 Y N 5.111 125.297 120.300 -0.191 0.000 2.308 399 Y HA 0.298 4.848 4.550 -0.000 0.000 0.329 399 Y C 0.971 176.526 175.900 -0.574 0.000 1.111 399 Y CA -0.380 57.387 58.100 -0.554 0.000 1.179 399 Y CB 1.409 39.333 38.460 -0.893 0.000 1.201 399 Y HN 0.470 nan 8.280 nan 0.000 0.483 400 L N 3.153 124.104 121.223 -0.453 0.000 2.591 400 L HA 0.079 4.419 4.340 -0.001 0.000 0.228 400 L C 0.035 176.932 176.870 0.044 0.000 1.133 400 L CA 0.006 54.682 54.840 -0.273 0.000 0.880 400 L CB -0.440 41.427 42.059 -0.320 0.000 1.033 400 L HN 0.654 nan 8.230 nan 0.000 0.450 401 F N 0.317 120.300 119.950 0.055 0.000 2.670 401 F HA -0.212 4.315 4.527 -0.001 0.000 0.192 401 F C -1.376 174.425 175.800 0.001 0.000 1.068 401 F CA -0.749 57.322 58.000 0.119 0.000 0.802 401 F CB -1.769 37.379 39.000 0.247 0.000 0.630 401 F HN 0.182 nan 8.300 nan 0.000 0.837 402 P HA 0.181 nan 4.420 nan 0.000 0.264 402 P C 1.024 178.173 177.300 -0.251 0.000 1.183 402 P CA 1.435 64.496 63.100 -0.066 0.000 0.763 402 P CB 1.350 33.013 31.700 -0.062 0.000 0.807 403 G N 1.699 110.338 108.800 -0.268 0.000 2.229 403 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.189 403 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.189 403 G C -0.097 174.560 174.900 -0.405 0.000 1.000 403 G CA 0.247 45.117 45.100 -0.382 0.000 0.663 403 G HN 0.992 nan 8.290 nan 0.000 0.493 404 H N 0.000 119.104 119.070 0.056 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.070 56.048 0.037 0.000 1.023 404 H CB 0.000 29.768 29.762 0.010 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496