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 2hbr_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM 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 0.000 177.580 177.584 -0.006 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 318 I N -0.772 119.794 120.570 -0.008 0.000 2.498 318 I HA 0.792 4.962 4.170 -0.001 0.000 0.301 318 I C -0.134 175.975 176.117 -0.013 0.000 0.984 318 I CA -0.654 60.640 61.300 -0.010 0.000 1.204 318 I CB 1.744 39.739 38.000 -0.009 0.000 1.362 318 I HN 0.545 nan 8.210 nan 0.000 0.471 319 K N 3.834 124.224 120.400 -0.016 0.000 2.385 319 K HA 0.491 4.810 4.320 -0.001 0.000 0.248 319 K C -1.018 175.563 176.600 -0.032 0.000 0.955 319 K CA -0.990 55.283 56.287 -0.022 0.000 0.816 319 K CB 2.290 34.778 32.500 -0.020 0.000 1.250 319 K HN 0.617 nan 8.250 nan 0.000 0.434 320 K N 1.005 121.377 120.400 -0.046 0.000 2.218 320 K HA 0.437 4.756 4.320 -0.001 0.000 0.276 320 K C -0.857 175.685 176.600 -0.096 0.000 1.022 320 K CA -0.286 55.959 56.287 -0.070 0.000 0.946 320 K CB 1.430 33.878 32.500 -0.086 0.000 1.000 320 K HN 0.604 nan 8.250 nan 0.000 0.468 321 A N 2.606 125.365 122.820 -0.101 0.000 2.486 321 A HA 0.331 4.651 4.320 -0.001 0.000 0.300 321 A C -1.188 176.334 177.584 -0.104 0.000 1.048 321 A CA -0.851 51.126 52.037 -0.101 0.000 0.696 321 A CB 0.698 19.683 19.000 -0.026 0.000 1.278 321 A HN 0.726 nan 8.150 nan 0.000 0.405 322 H N 2.028 121.108 119.070 0.017 0.000 3.004 322 H HA 0.041 4.596 4.556 -0.001 0.000 0.316 322 H C 1.320 176.671 175.328 0.038 0.000 1.014 322 H CA 1.047 57.111 56.048 0.027 0.000 1.454 322 H CB 1.198 30.978 29.762 0.030 0.000 1.472 322 H HN 0.713 nan 8.280 nan 0.000 0.571 323 I N 1.963 122.627 120.570 0.157 0.000 2.226 323 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 323 I C 0.760 176.975 176.117 0.163 0.000 1.100 323 I CA 1.393 62.765 61.300 0.121 0.000 1.374 323 I CB 0.296 38.348 38.000 0.087 0.000 1.057 323 I HN 0.552 nan 8.210 nan 0.000 0.413 324 E N 1.446 121.754 120.200 0.180 0.000 2.155 324 E HA 0.393 4.742 4.350 -0.001 0.000 0.264 324 E C -0.915 175.811 176.600 0.211 0.000 0.886 324 E CA -0.614 55.929 56.400 0.238 0.000 0.752 324 E CB 0.853 30.638 29.700 0.141 0.000 1.133 324 E HN 0.089 nan 8.360 nan 0.000 0.414 325 K N 3.132 123.675 120.400 0.239 0.000 2.587 325 K HA 0.145 4.464 4.320 -0.001 0.000 0.276 325 K C -1.290 175.303 176.600 -0.012 0.000 0.956 325 K CA -0.462 55.883 56.287 0.097 0.000 0.857 325 K CB 1.170 33.700 32.500 0.050 0.000 1.431 325 K HN 0.553 nan 8.250 nan 0.000 0.420 326 D N 1.074 121.455 120.400 -0.032 0.000 2.870 326 D HA -0.212 4.428 4.640 -0.001 0.000 0.228 326 D C -0.692 175.496 176.300 -0.186 0.000 1.147 326 D CA 1.117 55.043 54.000 -0.123 0.000 0.757 326 D CB -1.168 39.518 40.800 -0.190 0.000 1.091 326 D HN 0.150 nan 8.370 nan 0.000 0.429 327 F N 0.353 120.298 119.950 -0.008 0.000 2.425 327 F HA 0.660 5.186 4.527 -0.000 0.000 0.331 327 F C 0.667 176.492 175.800 0.042 0.000 1.085 327 F CA -0.683 57.327 58.000 0.018 0.000 1.028 327 F CB 1.535 40.548 39.000 0.021 0.000 1.177 327 F HN -0.068 nan 8.300 nan 0.000 0.487 328 I N 2.004 122.768 120.570 0.322 0.000 2.644 328 I HA 0.666 4.836 4.170 -0.001 0.000 0.291 328 I C -1.601 174.701 176.117 0.309 0.000 1.180 328 I CA -0.458 61.007 61.300 0.275 0.000 1.040 328 I CB 1.388 39.535 38.000 0.246 0.000 1.255 328 I HN 0.631 nan 8.210 nan 0.000 0.422 329 A N 6.638 129.604 122.820 0.243 0.000 2.330 329 A HA 0.748 5.068 4.320 -0.001 0.000 0.327 329 A C -1.638 176.090 177.584 0.240 0.000 1.155 329 A CA -0.335 51.828 52.037 0.210 0.000 0.803 329 A CB 1.051 20.116 19.000 0.108 0.000 1.208 329 A HN 0.549 nan 8.150 nan 0.000 0.477 330 F N 2.858 122.779 119.950 -0.048 0.000 2.434 330 F HA 0.519 5.046 4.527 -0.001 0.000 0.355 330 F C -0.304 175.371 175.800 -0.208 0.000 1.115 330 F CA -1.566 56.303 58.000 -0.219 0.000 1.010 330 F CB 0.848 39.447 39.000 -0.669 0.000 1.234 330 F HN 0.624 nan 8.300 nan 0.000 0.439 331 C N 2.570 121.643 119.300 -0.378 0.000 2.351 331 C HA 0.411 4.870 4.460 -0.001 0.000 0.359 331 C C 1.759 175.992 174.990 -1.262 0.000 1.193 331 C CA -0.068 58.576 59.018 -0.623 0.000 2.270 331 C CB 1.466 28.995 27.740 -0.352 0.000 2.369 331 C HN 0.873 nan 8.230 nan 0.000 0.553 332 S N 0.504 115.433 115.700 -1.285 0.000 2.461 332 S HA 0.052 4.521 4.470 -0.001 0.000 0.228 332 S C 0.495 174.561 174.600 -0.889 0.000 1.005 332 S CA 0.532 57.805 58.200 -1.545 0.000 0.942 332 S CB -0.343 62.295 63.200 -0.937 0.000 0.776 332 S HN 1.015 nan 8.310 nan 0.000 0.514 333 S N 0.606 115.942 115.700 -0.607 0.000 2.596 333 S HA 0.586 5.056 4.470 -0.001 0.000 0.270 333 S C -0.485 173.939 174.600 -0.293 0.000 1.155 333 S CA -0.687 57.269 58.200 -0.407 0.000 0.827 333 S CB 0.968 63.972 63.200 -0.326 0.000 1.130 333 S HN 0.377 nan 8.310 nan 0.000 0.467 334 T N -0.328 114.102 114.554 -0.207 0.000 2.860 334 T HA 0.535 4.885 4.350 -0.001 0.000 0.299 334 T C -2.813 171.809 174.700 -0.130 0.000 1.045 334 T CA -1.313 60.702 62.100 -0.142 0.000 1.071 334 T CB -0.524 68.286 68.868 -0.096 0.000 0.985 334 T HN 0.449 nan 8.240 nan 0.000 0.537 335 P HA 0.099 nan 4.420 nan 0.000 0.265 335 P C 0.402 177.652 177.300 -0.085 0.000 1.187 335 P CA 0.568 63.612 63.100 -0.092 0.000 0.766 335 P CB 0.128 31.785 31.700 -0.070 0.000 0.820 336 D N -0.644 119.704 120.400 -0.088 0.000 2.653 336 D HA -0.156 4.484 4.640 -0.001 0.000 0.184 336 D C -0.251 175.992 176.300 -0.095 0.000 0.993 336 D CA 1.275 55.227 54.000 -0.080 0.000 1.027 336 D CB -1.429 39.335 40.800 -0.060 0.000 1.089 336 D HN 0.547 nan 8.370 nan 0.000 0.447 337 N N -0.053 118.577 118.700 -0.116 0.000 2.443 337 N HA 0.478 5.217 4.740 -0.001 0.000 0.293 337 N C 0.069 175.459 175.510 -0.200 0.000 1.159 337 N CA -0.716 52.254 53.050 -0.133 0.000 0.904 337 N CB 2.290 40.712 38.487 -0.108 0.000 1.214 337 N HN -0.015 nan 8.380 nan 0.000 0.513 338 V N -1.249 118.513 119.914 -0.254 0.000 2.953 338 V HA 0.573 4.693 4.120 -0.001 0.000 0.304 338 V C 0.009 175.810 176.094 -0.487 0.000 1.073 338 V CA -0.308 61.741 62.300 -0.419 0.000 1.064 338 V CB 1.387 32.831 31.823 -0.632 0.000 1.047 338 V HN 0.545 nan 8.190 nan 0.000 0.478 339 S N 1.700 117.083 115.700 -0.529 0.000 2.536 339 S HA 0.670 5.139 4.470 -0.001 0.000 0.298 339 S C -1.163 173.163 174.600 -0.457 0.000 1.083 339 S CA -0.396 57.553 58.200 -0.419 0.000 0.995 339 S CB 1.324 64.355 63.200 -0.281 0.000 1.058 339 S HN 0.787 nan 8.310 nan 0.000 0.488 340 W N 1.684 122.987 121.300 0.006 0.000 2.516 340 W HA 0.706 5.366 4.660 -0.000 0.000 0.343 340 W C 0.449 177.010 176.519 0.071 0.000 1.094 340 W CA -0.794 56.576 57.345 0.042 0.000 1.250 340 W CB 0.860 30.362 29.460 0.069 0.000 1.308 340 W HN 0.408 nan 8.180 nan 0.000 0.588 341 R N 2.271 122.974 120.500 0.337 0.000 2.512 341 R HA 0.144 4.484 4.340 -0.001 0.000 0.291 341 R C -1.084 175.347 176.300 0.218 0.000 1.097 341 R CA -0.705 55.534 56.100 0.231 0.000 0.940 341 R CB 0.948 31.332 30.300 0.139 0.000 1.198 341 R HN 0.625 nan 8.270 nan 0.000 0.429 342 H N 6.290 125.438 119.070 0.130 0.000 2.848 342 H HA 0.123 4.679 4.556 -0.001 0.000 0.317 342 H C -1.590 173.780 175.328 0.070 0.000 1.046 342 H CA -1.319 54.782 56.048 0.088 0.000 1.470 342 H CB 1.808 31.609 29.762 0.064 0.000 1.483 342 H HN 0.491 nan 8.280 nan 0.000 0.548 343 P HA -0.103 nan 4.420 nan 0.000 0.222 343 P C 0.871 178.263 177.300 0.154 0.000 1.147 343 P CA 1.318 64.457 63.100 0.065 0.000 0.790 343 P CB 0.388 32.074 31.700 -0.024 0.000 0.780 344 T N -6.359 108.397 114.554 0.336 0.000 2.964 344 T HA 0.240 4.590 4.350 -0.001 0.000 0.250 344 T C 1.612 176.392 174.700 0.133 0.000 0.982 344 T CA -0.108 62.120 62.100 0.213 0.000 0.959 344 T CB -0.296 68.680 68.868 0.181 0.000 1.141 344 T HN -0.158 nan 8.240 nan 0.000 0.494 345 M N 1.536 121.211 119.600 0.124 0.000 2.509 345 M HA 0.349 4.829 4.480 -0.001 0.000 0.250 345 M C 1.398 177.718 176.300 0.033 0.000 1.132 345 M CA 0.836 56.090 55.300 -0.077 0.000 1.080 345 M CB -0.515 31.833 32.600 -0.420 0.000 1.408 345 M HN 0.658 nan 8.290 nan 0.000 0.484 346 G N 0.301 109.175 108.800 0.123 0.000 2.660 346 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.247 346 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.247 346 G C -0.622 174.368 174.900 0.150 0.000 1.328 346 G CA -0.673 44.495 45.100 0.114 0.000 0.884 346 G HN 0.299 nan 8.290 nan 0.000 0.531 347 S N -0.425 115.355 115.700 0.134 0.000 2.549 347 S HA 0.342 4.811 4.470 -0.001 0.000 0.279 347 S C 1.816 176.532 174.600 0.194 0.000 1.321 347 S CA -0.128 58.175 58.200 0.171 0.000 1.054 347 S CB 1.599 64.892 63.200 0.156 0.000 0.899 347 S HN 1.195 nan 8.310 nan 0.000 0.497 348 V N 2.972 123.048 119.914 0.269 0.000 2.295 348 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 348 V C 1.786 178.124 176.094 0.406 0.000 1.049 348 V CA 1.899 64.391 62.300 0.319 0.000 1.024 348 V CB -0.905 31.172 31.823 0.423 0.000 0.648 348 V HN 0.909 nan 8.190 nan 0.000 0.447 349 F N 0.556 120.666 119.950 0.266 0.000 2.134 349 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 349 F C 2.171 178.042 175.800 0.117 0.000 1.097 349 F CA 1.479 59.585 58.000 0.176 0.000 1.264 349 F CB -0.226 38.701 39.000 -0.121 0.000 1.001 349 F HN -0.002 nan 8.300 nan 0.000 0.479 350 I N 0.934 121.444 120.570 -0.099 0.000 2.202 350 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 350 I C 2.845 178.900 176.117 -0.102 0.000 1.091 350 I CA 1.578 62.759 61.300 -0.198 0.000 1.368 350 I CB -2.234 35.757 38.000 -0.016 0.000 1.058 350 I HN 0.310 nan 8.210 nan 0.000 0.410 351 G N 0.333 109.136 108.800 0.004 0.000 2.422 351 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 351 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 351 G C 1.902 176.829 174.900 0.045 0.000 1.146 351 G CA 0.771 45.886 45.100 0.025 0.000 0.769 351 G HN 0.218 nan 8.290 nan 0.000 0.547 352 R N -0.282 120.269 120.500 0.084 0.000 2.092 352 R HA 0.104 4.443 4.340 -0.001 0.000 0.231 352 R C 2.397 178.845 176.300 0.247 0.000 1.119 352 R CA 0.885 57.096 56.100 0.185 0.000 0.970 352 R CB -0.711 29.732 30.300 0.238 0.000 0.864 352 R HN 0.372 nan 8.270 nan 0.000 0.440 353 L N 0.048 121.276 121.223 0.009 0.000 2.027 353 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 353 L C 1.902 178.838 176.870 0.110 0.000 1.074 353 L CA 1.670 56.515 54.840 0.009 0.000 0.745 353 L CB -0.343 41.524 42.059 -0.320 0.000 0.898 353 L HN 0.227 nan 8.230 nan 0.000 0.433 354 I N -0.354 120.242 120.570 0.042 0.000 2.163 354 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 354 I C 2.444 178.603 176.117 0.069 0.000 1.085 354 I CA 1.685 63.015 61.300 0.051 0.000 1.347 354 I CB -0.417 37.595 38.000 0.020 0.000 1.044 354 I HN 0.345 nan 8.210 nan 0.000 0.408 355 E N -0.241 120.001 120.200 0.070 0.000 2.085 355 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 355 E C 2.115 178.719 176.600 0.006 0.000 0.994 355 E CA 1.684 58.091 56.400 0.012 0.000 0.801 355 E CB -0.139 29.550 29.700 -0.019 0.000 0.743 355 E HN 0.595 nan 8.360 nan 0.000 0.453 356 H N -0.957 118.201 119.070 0.146 0.000 2.436 356 H HA 0.023 4.578 4.556 -0.001 0.000 0.294 356 H C 1.935 177.410 175.328 0.245 0.000 1.048 356 H CA 0.963 57.182 56.048 0.284 0.000 1.353 356 H CB 0.189 30.128 29.762 0.294 0.000 1.414 356 H HN 0.073 nan 8.280 nan 0.000 0.536 357 M N 0.309 120.064 119.600 0.257 0.000 2.086 357 M HA -0.170 4.310 4.480 -0.001 0.000 0.261 357 M C 1.982 178.322 176.300 0.067 0.000 1.067 357 M CA 1.539 56.929 55.300 0.150 0.000 1.116 357 M CB -0.859 31.812 32.600 0.119 0.000 1.348 357 M HN 0.380 nan 8.290 nan 0.000 0.407 358 Q N -0.429 119.391 119.800 0.034 0.000 2.135 358 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 358 Q C 1.964 177.914 176.000 -0.084 0.000 0.981 358 Q CA 1.782 57.572 55.803 -0.023 0.000 0.856 358 Q CB -0.072 28.647 28.738 -0.032 0.000 0.902 358 Q HN 0.459 nan 8.270 nan 0.000 0.425 359 E N -0.783 119.329 120.200 -0.147 0.000 2.102 359 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 359 E C 0.603 176.931 176.600 -0.452 0.000 0.971 359 E CA 0.891 57.055 56.400 -0.393 0.000 0.821 359 E CB 0.231 29.526 29.700 -0.676 0.000 0.777 359 E HN 0.361 nan 8.360 nan 0.000 0.460 360 Y N -1.080 119.220 120.300 -0.000 0.000 2.481 360 Y HA 0.472 5.022 4.550 -0.001 0.000 0.247 360 Y C 1.614 177.485 175.900 -0.048 0.000 1.151 360 Y CA 0.213 58.308 58.100 -0.007 0.000 1.238 360 Y CB 0.257 38.731 38.460 0.024 0.000 1.179 360 Y HN 0.123 nan 8.280 nan 0.000 0.524 361 A N 0.065 122.912 122.820 0.045 0.000 1.972 361 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 361 A C 2.221 179.778 177.584 -0.046 0.000 1.169 361 A CA 1.815 53.826 52.037 -0.044 0.000 0.635 361 A CB -1.364 17.605 19.000 -0.052 0.000 0.810 361 A HN 0.689 nan 8.150 nan 0.000 0.446 362 C N -0.902 118.394 119.300 -0.008 0.000 2.440 362 C HA 0.029 4.488 4.460 -0.001 0.000 0.278 362 C C 2.698 177.708 174.990 0.033 0.000 1.295 362 C CA 1.241 60.268 59.018 0.015 0.000 1.738 362 C CB -1.220 26.528 27.740 0.012 0.000 1.987 362 C HN 0.702 nan 8.230 nan 0.000 0.492 363 S N -1.804 113.933 115.700 0.062 0.000 2.559 363 S HA 0.334 4.803 4.470 -0.001 0.000 0.226 363 S C 0.303 175.002 174.600 0.165 0.000 1.030 363 S CA -0.011 58.250 58.200 0.101 0.000 0.956 363 S CB -0.512 62.747 63.200 0.099 0.000 0.900 363 S HN 0.698 nan 8.310 nan 0.000 0.510 364 C N 2.708 122.068 119.300 0.101 0.000 2.707 364 C HA 0.727 5.186 4.460 -0.001 0.000 0.313 364 C C -0.136 174.614 174.990 -0.401 0.000 1.209 364 C CA -1.254 57.739 59.018 -0.042 0.000 1.635 364 C CB 1.425 29.133 27.740 -0.053 0.000 2.206 364 C HN 0.745 nan 8.230 nan 0.000 0.485 365 D N 0.163 120.077 120.400 -0.810 0.000 2.383 365 D HA 0.274 4.913 4.640 -0.001 0.000 0.248 365 D C 1.127 177.038 176.300 -0.649 0.000 1.170 365 D CA -0.551 52.828 54.000 -1.035 0.000 0.977 365 D CB 0.759 40.866 40.800 -1.155 0.000 1.120 365 D HN 0.384 nan 8.370 nan 0.000 0.481 366 V N -0.221 119.292 119.914 -0.670 0.000 2.490 366 V HA -0.221 3.899 4.120 -0.001 0.000 0.250 366 V C 1.644 177.152 176.094 -0.977 0.000 1.061 366 V CA 1.645 63.446 62.300 -0.830 0.000 1.064 366 V CB -0.769 30.599 31.823 -0.759 0.000 0.670 366 V HN 0.608 nan 8.190 nan 0.000 0.461 367 E N 0.001 119.851 120.200 -0.583 0.000 2.106 367 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 367 E C 2.161 178.583 176.600 -0.296 0.000 0.984 367 E CA 1.637 57.808 56.400 -0.382 0.000 0.806 367 E CB -0.003 29.568 29.700 -0.216 0.000 0.750 367 E HN 0.834 nan 8.360 nan 0.000 0.458 368 E N 1.002 121.021 120.200 -0.303 0.000 2.072 368 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 368 E C 1.955 178.425 176.600 -0.218 0.000 0.982 368 E CA 0.636 56.901 56.400 -0.227 0.000 0.803 368 E CB -0.078 29.493 29.700 -0.215 0.000 0.755 368 E HN 0.166 nan 8.360 nan 0.000 0.453 369 I N 0.160 120.576 120.570 -0.257 0.000 2.163 369 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 369 I C 1.719 177.844 176.117 0.013 0.000 1.085 369 I CA 0.764 61.985 61.300 -0.131 0.000 1.347 369 I CB -0.302 37.632 38.000 -0.110 0.000 1.044 369 I HN 0.157 nan 8.210 nan 0.000 0.408 370 F N 0.842 120.618 119.950 -0.290 0.000 2.171 370 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 370 F C 2.658 178.277 175.800 -0.301 0.000 1.090 370 F CA 1.197 58.866 58.000 -0.552 0.000 1.293 370 F CB -1.156 37.211 39.000 -1.055 0.000 1.013 370 F HN 0.059 nan 8.300 nan 0.000 0.486 371 R N 0.910 121.399 120.500 -0.018 0.000 2.081 371 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 371 R C 2.142 178.474 176.300 0.054 0.000 1.131 371 R CA 1.437 57.548 56.100 0.018 0.000 0.960 371 R CB -0.119 30.160 30.300 -0.035 0.000 0.856 371 R HN 0.192 nan 8.270 nan 0.000 0.436 372 K N -0.133 120.244 120.400 -0.038 0.000 2.097 372 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 372 K C 2.016 178.578 176.600 -0.064 0.000 1.049 372 K CA 1.512 57.765 56.287 -0.058 0.000 0.933 372 K CB -0.038 32.332 32.500 -0.216 0.000 0.717 372 K HN 0.056 nan 8.250 nan 0.000 0.442 373 V N 1.458 121.291 119.914 -0.135 0.000 2.343 373 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 373 V C 2.248 178.549 176.094 0.345 0.000 1.051 373 V CA 1.658 63.920 62.300 -0.063 0.000 1.036 373 V CB -0.505 31.495 31.823 0.295 0.000 0.654 373 V HN 0.294 nan 8.190 nan 0.000 0.451 374 R N -1.000 119.731 120.500 0.384 0.000 2.091 374 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 374 R C 2.259 178.760 176.300 0.334 0.000 1.136 374 R CA 2.044 58.362 56.100 0.364 0.000 0.959 374 R CB -0.548 29.921 30.300 0.282 0.000 0.856 374 R HN 0.544 nan 8.270 nan 0.000 0.437 375 F N 1.659 121.693 119.950 0.139 0.000 2.216 375 F HA -0.206 4.321 4.527 -0.001 0.000 0.300 375 F C 2.467 178.333 175.800 0.109 0.000 1.085 375 F CA 1.637 59.698 58.000 0.102 0.000 1.326 375 F CB -0.095 38.936 39.000 0.052 0.000 1.027 375 F HN -0.003 nan 8.300 nan 0.000 0.497 376 S N -0.927 114.879 115.700 0.177 0.000 2.474 376 S HA -0.163 4.306 4.470 -0.001 0.000 0.235 376 S C 1.493 175.988 174.600 -0.176 0.000 0.997 376 S CA 0.747 58.957 58.200 0.017 0.000 0.949 376 S CB -1.122 62.138 63.200 0.100 0.000 0.766 376 S HN 0.356 nan 8.310 nan 0.000 0.517 377 F N 1.506 121.453 119.950 -0.004 0.000 2.727 377 F HA 0.391 4.917 4.527 -0.001 0.000 0.302 377 F C 2.111 177.873 175.800 -0.063 0.000 1.097 377 F CA -0.250 57.748 58.000 -0.004 0.000 1.330 377 F CB -0.058 38.967 39.000 0.042 0.000 1.084 377 F HN 0.239 nan 8.300 nan 0.000 0.578 378 E N 0.307 120.486 120.200 -0.035 0.000 2.085 378 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 378 E C 0.679 177.230 176.600 -0.081 0.000 0.994 378 E CA 0.991 57.320 56.400 -0.117 0.000 0.801 378 E CB 0.091 29.559 29.700 -0.386 0.000 0.743 378 E HN 0.140 nan 8.360 nan 0.000 0.453 379 Q N 1.858 121.595 119.800 -0.105 0.000 2.406 379 Q HA 0.236 4.575 4.340 -0.001 0.000 0.242 379 Q C -2.231 173.755 176.000 -0.024 0.000 1.036 379 Q CA -1.680 54.084 55.803 -0.066 0.000 0.904 379 Q CB 1.102 29.790 28.738 -0.083 0.000 1.244 379 Q HN 0.222 nan 8.270 nan 0.000 0.478 380 P HA 0.115 nan 4.420 nan 0.000 0.278 380 P C -0.347 176.951 177.300 -0.003 0.000 1.238 380 P CA -0.210 62.905 63.100 0.026 0.000 0.794 380 P CB 1.120 32.842 31.700 0.037 0.000 0.955 381 D N 0.460 120.851 120.400 -0.015 0.000 2.636 381 D HA 0.163 4.802 4.640 -0.001 0.000 0.236 381 D C 1.342 177.599 176.300 -0.073 0.000 1.176 381 D CA -0.501 53.469 54.000 -0.050 0.000 1.081 381 D CB -0.128 40.630 40.800 -0.071 0.000 1.213 381 D HN 0.327 nan 8.370 nan 0.000 0.633 382 G N -0.851 107.878 108.800 -0.118 0.000 2.432 382 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.219 382 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.219 382 G C 0.694 175.426 174.900 -0.281 0.000 1.135 382 G CA 0.385 45.391 45.100 -0.157 0.000 0.767 382 G HN 0.288 nan 8.290 nan 0.000 0.550 383 R N 0.397 120.636 120.500 -0.434 0.000 2.312 383 R HA 0.607 4.947 4.340 -0.001 0.000 0.310 383 R C -0.566 175.548 176.300 -0.311 0.000 1.064 383 R CA -0.162 55.401 56.100 -0.894 0.000 0.983 383 R CB 1.676 31.023 30.300 -1.589 0.000 1.139 383 R HN 0.208 nan 8.270 nan 0.000 0.536 384 A N 3.061 125.966 122.820 0.142 0.000 2.337 384 A HA 0.616 4.936 4.320 -0.001 0.000 0.329 384 A C -0.804 177.009 177.584 0.382 0.000 1.146 384 A CA -0.646 51.544 52.037 0.254 0.000 0.800 384 A CB 1.060 20.152 19.000 0.153 0.000 1.220 384 A HN 0.697 nan 8.150 nan 0.000 0.472 385 Q N 0.623 120.579 119.800 0.259 0.000 2.426 385 Q HA 0.665 5.004 4.340 -0.001 0.000 0.278 385 Q C -1.656 174.253 176.000 -0.153 0.000 1.007 385 Q CA -0.921 54.900 55.803 0.031 0.000 0.850 385 Q CB 1.635 30.353 28.738 -0.033 0.000 1.427 385 Q HN 0.545 nan 8.270 nan 0.000 0.391 386 M N 2.373 121.844 119.600 -0.215 0.000 2.018 386 M HA 0.487 4.967 4.480 -0.001 0.000 0.311 386 M C -2.768 173.336 176.300 -0.327 0.000 0.928 386 M CA -2.177 52.992 55.300 -0.219 0.000 0.911 386 M CB 1.401 33.957 32.600 -0.072 0.000 1.447 386 M HN 0.411 nan 8.290 nan 0.000 0.407 387 P HA 0.217 nan 4.420 nan 0.000 0.267 387 P C -1.066 176.108 177.300 -0.211 0.000 1.200 387 P CA 0.156 62.897 63.100 -0.599 0.000 0.772 387 P CB 0.487 31.754 31.700 -0.722 0.000 0.855 388 T N 1.087 115.514 114.554 -0.212 0.000 2.881 388 T HA 0.359 4.709 4.350 -0.001 0.000 0.290 388 T C -0.435 174.406 174.700 0.235 0.000 1.000 388 T CA -0.559 61.563 62.100 0.036 0.000 0.978 388 T CB 0.972 69.798 68.868 -0.069 0.000 0.997 388 T HN 0.103 nan 8.240 nan 0.000 0.443 389 T N 3.246 117.958 114.554 0.263 0.000 2.771 389 T HA 0.500 4.850 4.350 -0.001 0.000 0.291 389 T C -0.188 174.580 174.700 0.114 0.000 0.954 389 T CA -0.325 61.903 62.100 0.213 0.000 1.045 389 T CB 0.855 69.791 68.868 0.114 0.000 0.917 389 T HN 0.634 nan 8.240 nan 0.000 0.484 390 E N 2.001 122.262 120.200 0.103 0.000 2.293 390 E HA 0.512 4.862 4.350 -0.001 0.000 0.270 390 E C -0.406 176.224 176.600 0.050 0.000 0.879 390 E CA -0.854 55.576 56.400 0.050 0.000 0.756 390 E CB 0.926 30.634 29.700 0.013 0.000 1.208 390 E HN 0.505 nan 8.360 nan 0.000 0.428 391 R N 1.783 122.297 120.500 0.023 0.000 3.267 391 R HA -0.107 4.233 4.340 -0.001 0.000 0.254 391 R C -1.110 175.224 176.300 0.056 0.000 0.993 391 R CA 0.514 56.620 56.100 0.010 0.000 0.670 391 R CB -1.651 28.623 30.300 -0.044 0.000 1.125 391 R HN 0.265 nan 8.270 nan 0.000 0.434 392 V N 1.171 121.123 119.914 0.064 0.000 2.455 392 V HA 0.176 4.296 4.120 -0.001 0.000 0.273 392 V C 1.397 177.532 176.094 0.068 0.000 1.045 392 V CA 0.709 63.060 62.300 0.084 0.000 0.976 392 V CB 1.480 33.340 31.823 0.063 0.000 0.993 392 V HN 0.506 nan 8.190 nan 0.000 0.475 393 T N 1.705 116.317 114.554 0.097 0.000 3.288 393 T HA 0.381 4.731 4.350 -0.001 0.000 0.293 393 T C 0.055 174.772 174.700 0.028 0.000 1.008 393 T CA -0.337 61.798 62.100 0.058 0.000 0.929 393 T CB -0.280 68.642 68.868 0.090 0.000 1.152 393 T HN 0.299 nan 8.240 nan 0.000 0.517 394 L N 3.189 124.428 121.223 0.028 0.000 2.534 394 L HA 0.208 4.547 4.340 -0.001 0.000 0.271 394 L C 1.814 178.679 176.870 -0.008 0.000 1.178 394 L CA 0.052 54.891 54.840 -0.001 0.000 0.907 394 L CB 0.495 42.556 42.059 0.003 0.000 1.164 394 L HN 0.453 nan 8.230 nan 0.000 0.482 395 T N -0.182 114.363 114.554 -0.015 0.000 3.060 395 T HA 0.205 4.555 4.350 -0.001 0.000 0.249 395 T C 0.841 175.544 174.700 0.005 0.000 1.079 395 T CA -0.104 61.990 62.100 -0.010 0.000 1.013 395 T CB 0.330 69.190 68.868 -0.014 0.000 0.975 395 T HN 0.510 nan 8.240 nan 0.000 0.518 396 R N -0.809 119.697 120.500 0.010 0.000 2.905 396 R HA 0.665 5.005 4.340 -0.001 0.000 0.260 396 R C -1.098 175.228 176.300 0.045 0.000 1.086 396 R CA -0.944 55.179 56.100 0.037 0.000 0.978 396 R CB 1.320 31.651 30.300 0.051 0.000 1.215 396 R HN 0.119 nan 8.270 nan 0.000 0.480 397 C N 1.664 121.012 119.300 0.081 0.000 2.499 397 C HA 0.300 4.759 4.460 -0.001 0.000 0.386 397 C C -0.343 174.723 174.990 0.127 0.000 1.293 397 C CA -0.410 58.634 59.018 0.043 0.000 1.884 397 C CB -0.756 27.041 27.740 0.096 0.000 2.509 397 C HN 0.487 nan 8.230 nan 0.000 0.566 398 F N 4.876 124.705 119.950 -0.202 0.000 2.313 398 F HA 0.470 4.997 4.527 -0.001 0.000 0.369 398 F C -0.625 174.985 175.800 -0.317 0.000 1.109 398 F CA -1.429 56.476 58.000 -0.158 0.000 1.132 398 F CB -0.330 38.584 39.000 -0.144 0.000 1.291 398 F HN 0.580 nan 8.300 nan 0.000 0.496 399 Y N 5.717 125.872 120.300 -0.242 0.000 2.323 399 Y HA 0.226 4.775 4.550 -0.001 0.000 0.331 399 Y C 0.897 176.382 175.900 -0.692 0.000 1.092 399 Y CA -0.743 56.959 58.100 -0.663 0.000 1.150 399 Y CB 1.259 39.073 38.460 -1.076 0.000 1.200 399 Y HN 0.379 nan 8.280 nan 0.000 0.472 400 L N 2.775 123.666 121.223 -0.554 0.000 2.341 400 L HA 0.013 4.352 4.340 -0.001 0.000 0.214 400 L C 0.300 177.188 176.870 0.031 0.000 1.115 400 L CA 0.692 55.344 54.840 -0.313 0.000 0.820 400 L CB -1.134 40.748 42.059 -0.296 0.000 0.944 400 L HN 0.758 nan 8.230 nan 0.000 0.452 401 F N 0.338 120.321 119.950 0.056 0.000 2.829 401 F HA -0.186 4.341 4.527 -0.001 0.000 0.237 401 F C -1.550 174.319 175.800 0.116 0.000 1.017 401 F CA -0.748 57.312 58.000 0.100 0.000 0.882 401 F CB -1.891 37.167 39.000 0.098 0.000 0.795 401 F HN 0.183 nan 8.300 nan 0.000 0.848 402 P HA 0.289 nan 4.420 nan 0.000 0.267 402 P C 1.036 178.386 177.300 0.085 0.000 1.209 402 P CA 1.410 64.573 63.100 0.104 0.000 0.763 402 P CB 1.324 33.049 31.700 0.042 0.000 0.816 403 G N 1.752 110.563 108.800 0.019 0.000 2.201 403 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.212 403 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.212 403 G C -0.024 174.700 174.900 -0.293 0.000 0.994 403 G CA -0.175 44.846 45.100 -0.132 0.000 0.644 403 G HN 0.676 nan 8.290 nan 0.000 0.508 404 H N 0.000 119.112 119.070 0.070 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.075 56.048 0.046 0.000 1.023 404 H CB 0.000 29.776 29.762 0.023 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496