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 1bmq_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 0.000 177.579 177.584 -0.008 0.000 1.274 317 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 317 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 318 I N -0.908 119.657 120.570 -0.009 0.000 2.581 318 I HA 0.737 4.907 4.170 -0.001 0.000 0.288 318 I C -0.012 176.097 176.117 -0.014 0.000 1.047 318 I CA -0.193 61.101 61.300 -0.010 0.000 1.374 318 I CB 0.719 38.713 38.000 -0.009 0.000 1.423 318 I HN 0.537 nan 8.210 nan 0.000 0.549 319 K N 3.581 123.970 120.400 -0.018 0.000 2.443 319 K HA 0.549 4.868 4.320 -0.001 0.000 0.251 319 K C -1.168 175.411 176.600 -0.034 0.000 0.972 319 K CA -0.914 55.358 56.287 -0.026 0.000 0.833 319 K CB 2.120 34.605 32.500 -0.025 0.000 1.317 319 K HN 0.481 nan 8.250 nan 0.000 0.441 320 K N 0.986 121.357 120.400 -0.050 0.000 2.174 320 K HA 0.652 4.971 4.320 -0.001 0.000 0.275 320 K C -0.951 175.588 176.600 -0.101 0.000 1.015 320 K CA -0.673 55.573 56.287 -0.069 0.000 0.933 320 K CB 1.622 34.074 32.500 -0.081 0.000 1.025 320 K HN 0.544 nan 8.250 nan 0.000 0.463 321 A N 2.416 125.180 122.820 -0.094 0.000 2.393 321 A HA 0.339 4.659 4.320 -0.001 0.000 0.306 321 A C -0.993 176.542 177.584 -0.082 0.000 1.050 321 A CA -0.887 51.092 52.037 -0.097 0.000 0.724 321 A CB 0.552 19.535 19.000 -0.028 0.000 1.248 321 A HN 0.717 nan 8.150 nan 0.000 0.424 322 H N 1.873 120.952 119.070 0.015 0.000 3.064 322 H HA -0.024 4.531 4.556 -0.001 0.000 0.329 322 H C 1.267 176.616 175.328 0.035 0.000 1.020 322 H CA 1.256 57.319 56.048 0.024 0.000 1.402 322 H CB 0.990 30.768 29.762 0.027 0.000 1.379 322 H HN 0.716 nan 8.280 nan 0.000 0.594 323 I N 1.533 122.199 120.570 0.160 0.000 2.315 323 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 323 I C 0.761 176.971 176.117 0.155 0.000 1.117 323 I CA 1.308 62.679 61.300 0.119 0.000 1.404 323 I CB 0.295 38.347 38.000 0.086 0.000 1.071 323 I HN 0.547 nan 8.210 nan 0.000 0.419 324 E N 1.262 121.567 120.200 0.174 0.000 2.218 324 E HA 0.424 4.774 4.350 -0.001 0.000 0.263 324 E C -0.941 175.784 176.600 0.208 0.000 0.879 324 E CA -0.655 55.884 56.400 0.231 0.000 0.762 324 E CB 1.106 30.889 29.700 0.138 0.000 1.166 324 E HN 0.075 nan 8.360 nan 0.000 0.415 325 K N 2.948 123.499 120.400 0.251 0.000 2.685 325 K HA 0.118 4.437 4.320 -0.001 0.000 0.290 325 K C -1.330 175.254 176.600 -0.025 0.000 1.018 325 K CA -0.364 55.986 56.287 0.105 0.000 0.860 325 K CB 1.101 33.627 32.500 0.043 0.000 1.498 325 K HN 0.553 nan 8.250 nan 0.000 0.390 326 D N 0.759 121.130 120.400 -0.050 0.000 2.870 326 D HA -0.212 4.428 4.640 -0.001 0.000 0.228 326 D C -0.664 175.505 176.300 -0.219 0.000 1.147 326 D CA 1.208 55.117 54.000 -0.150 0.000 0.757 326 D CB -1.015 39.651 40.800 -0.222 0.000 1.091 326 D HN 0.123 nan 8.370 nan 0.000 0.429 327 F N 0.040 119.980 119.950 -0.018 0.000 2.509 327 F HA 0.719 5.246 4.527 -0.000 0.000 0.334 327 F C 0.549 176.369 175.800 0.033 0.000 1.060 327 F CA -0.964 57.041 58.000 0.009 0.000 0.997 327 F CB 1.461 40.470 39.000 0.015 0.000 1.271 327 F HN -0.018 nan 8.300 nan 0.000 0.488 328 I N 1.440 122.219 120.570 0.347 0.000 2.740 328 I HA 0.541 4.711 4.170 -0.001 0.000 0.275 328 I C -1.739 174.556 176.117 0.297 0.000 1.453 328 I CA -0.063 61.394 61.300 0.261 0.000 1.151 328 I CB 0.548 38.682 38.000 0.224 0.000 1.477 328 I HN 0.592 nan 8.210 nan 0.000 0.428 329 A N 6.128 129.086 122.820 0.230 0.000 2.312 329 A HA 0.849 5.169 4.320 -0.001 0.000 0.328 329 A C -1.376 176.360 177.584 0.254 0.000 1.158 329 A CA -0.349 51.809 52.037 0.201 0.000 0.821 329 A CB 0.873 19.929 19.000 0.093 0.000 1.170 329 A HN 0.709 nan 8.150 nan 0.000 0.490 330 F N 2.582 122.504 119.950 -0.047 0.000 2.646 330 F HA 0.420 4.947 4.527 -0.001 0.000 0.364 330 F C -0.345 175.313 175.800 -0.237 0.000 1.137 330 F CA -1.487 56.391 58.000 -0.203 0.000 1.085 330 F CB 0.574 39.213 39.000 -0.601 0.000 1.331 330 F HN 0.602 nan 8.300 nan 0.000 0.472 331 C N 2.416 121.505 119.300 -0.352 0.000 2.534 331 C HA 0.301 4.760 4.460 -0.001 0.000 0.385 331 C C 1.948 176.227 174.990 -1.186 0.000 1.264 331 C CA 0.157 58.816 59.018 -0.599 0.000 2.342 331 C CB 1.078 28.602 27.740 -0.360 0.000 2.564 331 C HN 0.868 nan 8.230 nan 0.000 0.603 332 S N 0.761 115.689 115.700 -1.287 0.000 2.481 332 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 332 S C 0.577 174.666 174.600 -0.852 0.000 0.996 332 S CA 0.646 57.899 58.200 -1.579 0.000 0.942 332 S CB -0.380 62.237 63.200 -0.972 0.000 0.768 332 S HN 1.037 nan 8.310 nan 0.000 0.520 333 S N 0.243 115.588 115.700 -0.591 0.000 2.757 333 S HA 0.590 5.060 4.470 -0.001 0.000 0.285 333 S C -0.648 173.787 174.600 -0.275 0.000 1.196 333 S CA -0.568 57.408 58.200 -0.374 0.000 0.856 333 S CB 0.822 63.857 63.200 -0.275 0.000 1.212 333 S HN 0.347 nan 8.310 nan 0.000 0.516 334 T N -0.078 114.366 114.554 -0.183 0.000 2.944 334 T HA 0.750 5.100 4.350 -0.001 0.000 0.284 334 T C -3.020 171.610 174.700 -0.117 0.000 1.010 334 T CA -1.903 60.119 62.100 -0.130 0.000 1.025 334 T CB 0.395 69.212 68.868 -0.086 0.000 1.079 334 T HN 0.487 nan 8.240 nan 0.000 0.516 335 P HA 0.101 nan 4.420 nan 0.000 0.267 335 P C 0.352 177.607 177.300 -0.075 0.000 1.201 335 P CA 0.450 63.500 63.100 -0.083 0.000 0.775 335 P CB 0.099 31.760 31.700 -0.065 0.000 0.854 336 D N -1.467 118.888 120.400 -0.075 0.000 2.758 336 D HA -0.196 4.444 4.640 -0.001 0.000 0.191 336 D C -0.294 175.961 176.300 -0.075 0.000 1.036 336 D CA 1.418 55.378 54.000 -0.067 0.000 1.030 336 D CB -1.478 39.292 40.800 -0.049 0.000 1.109 336 D HN 0.566 nan 8.370 nan 0.000 0.430 337 N N 0.082 118.729 118.700 -0.089 0.000 2.430 337 N HA 0.450 5.190 4.740 -0.001 0.000 0.298 337 N C 0.191 175.612 175.510 -0.149 0.000 1.130 337 N CA -0.711 52.282 53.050 -0.095 0.000 0.894 337 N CB 2.332 40.778 38.487 -0.069 0.000 1.209 337 N HN 0.026 nan 8.380 nan 0.000 0.503 338 V N -1.154 118.649 119.914 -0.184 0.000 3.214 338 V HA 0.598 4.718 4.120 -0.001 0.000 0.306 338 V C 0.058 175.942 176.094 -0.351 0.000 1.078 338 V CA -0.272 61.840 62.300 -0.315 0.000 1.077 338 V CB 1.404 32.934 31.823 -0.487 0.000 1.121 338 V HN 0.558 nan 8.190 nan 0.000 0.468 339 S N 0.737 116.178 115.700 -0.432 0.000 2.542 339 S HA 0.651 5.120 4.470 -0.001 0.000 0.293 339 S C -1.310 173.031 174.600 -0.433 0.000 1.089 339 S CA -0.381 57.634 58.200 -0.309 0.000 0.961 339 S CB 1.396 64.456 63.200 -0.232 0.000 1.062 339 S HN 0.769 nan 8.310 nan 0.000 0.483 340 W N 1.890 123.210 121.300 0.034 0.000 2.512 340 W HA 0.692 5.351 4.660 -0.000 0.000 0.335 340 W C 0.550 177.117 176.519 0.080 0.000 1.088 340 W CA -0.616 56.762 57.345 0.054 0.000 1.236 340 W CB 0.765 30.265 29.460 0.067 0.000 1.307 340 W HN 0.324 nan 8.180 nan 0.000 0.567 341 R N 2.039 122.726 120.500 0.311 0.000 2.604 341 R HA 0.262 4.602 4.340 -0.001 0.000 0.281 341 R C -1.603 174.866 176.300 0.281 0.000 1.020 341 R CA -0.898 55.345 56.100 0.238 0.000 0.899 341 R CB 1.731 32.110 30.300 0.132 0.000 1.205 341 R HN 0.813 nan 8.270 nan 0.000 0.450 342 H N 5.094 124.245 119.070 0.136 0.000 2.519 342 H HA 0.310 4.865 4.556 -0.001 0.000 0.316 342 H C -1.745 173.628 175.328 0.076 0.000 1.065 342 H CA -2.442 53.669 56.048 0.104 0.000 1.264 342 H CB 1.970 31.781 29.762 0.083 0.000 1.413 342 H HN 0.362 nan 8.280 nan 0.000 0.465 343 P HA -0.095 nan 4.420 nan 0.000 0.229 343 P C 0.462 177.801 177.300 0.065 0.000 1.150 343 P CA 1.152 64.372 63.100 0.200 0.000 0.765 343 P CB 0.391 32.203 31.700 0.187 0.000 0.783 344 T N -2.749 111.712 114.554 -0.156 0.000 2.954 344 T HA 0.271 4.620 4.350 -0.001 0.000 0.252 344 T C 1.027 175.498 174.700 -0.382 0.000 0.983 344 T CA 0.317 62.225 62.100 -0.321 0.000 0.941 344 T CB 0.034 68.692 68.868 -0.350 0.000 1.141 344 T HN 0.038 nan 8.240 nan 0.000 0.500 345 M N 0.722 120.024 119.600 -0.496 0.000 2.347 345 M HA 0.413 4.893 4.480 -0.001 0.000 0.324 345 M C 1.081 177.362 176.300 -0.031 0.000 1.028 345 M CA -0.335 54.836 55.300 -0.216 0.000 0.988 345 M CB 1.062 33.550 32.600 -0.186 0.000 1.528 345 M HN 0.226 nan 8.290 nan 0.000 0.550 346 G N 1.205 110.012 108.800 0.011 0.000 2.740 346 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.250 346 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.250 346 G C -0.257 174.724 174.900 0.134 0.000 1.358 346 G CA -0.374 44.771 45.100 0.076 0.000 0.897 346 G HN 0.397 nan 8.290 nan 0.000 0.567 347 S N -1.262 114.518 115.700 0.133 0.000 2.550 347 S HA 0.186 4.656 4.470 -0.001 0.000 0.285 347 S C 1.750 176.472 174.600 0.202 0.000 1.326 347 S CA 0.055 58.359 58.200 0.174 0.000 1.037 347 S CB 1.369 64.668 63.200 0.164 0.000 0.838 347 S HN 1.194 nan 8.310 nan 0.000 0.519 348 V N 1.811 121.886 119.914 0.268 0.000 2.685 348 V HA -0.030 4.090 4.120 -0.001 0.000 0.244 348 V C 1.621 177.926 176.094 0.352 0.000 1.054 348 V CA 1.092 63.563 62.300 0.285 0.000 1.076 348 V CB -0.839 31.185 31.823 0.335 0.000 0.725 348 V HN 0.879 nan 8.190 nan 0.000 0.467 349 F N 0.987 121.081 119.950 0.240 0.000 2.095 349 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 349 F C 2.174 178.050 175.800 0.127 0.000 1.104 349 F CA 1.725 59.830 58.000 0.176 0.000 1.232 349 F CB -0.176 38.771 39.000 -0.089 0.000 0.987 349 F HN 0.010 nan 8.300 nan 0.000 0.475 350 I N 0.872 121.478 120.570 0.060 0.000 2.226 350 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 350 I C 2.767 178.869 176.117 -0.025 0.000 1.100 350 I CA 1.613 62.890 61.300 -0.038 0.000 1.374 350 I CB -2.179 35.876 38.000 0.091 0.000 1.057 350 I HN 0.341 nan 8.210 nan 0.000 0.413 351 G N 0.075 108.904 108.800 0.048 0.000 2.422 351 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 351 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 351 G C 1.890 176.831 174.900 0.069 0.000 1.140 351 G CA 0.509 45.642 45.100 0.056 0.000 0.775 351 G HN 0.213 nan 8.290 nan 0.000 0.545 352 R N -0.173 120.383 120.500 0.092 0.000 2.073 352 R HA 0.127 4.467 4.340 -0.001 0.000 0.229 352 R C 2.385 178.835 176.300 0.250 0.000 1.120 352 R CA 0.836 57.051 56.100 0.191 0.000 0.967 352 R CB -0.833 29.606 30.300 0.231 0.000 0.862 352 R HN 0.327 nan 8.270 nan 0.000 0.436 353 L N 0.185 121.412 121.223 0.007 0.000 2.046 353 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 353 L C 1.905 178.850 176.870 0.125 0.000 1.077 353 L CA 1.697 56.544 54.840 0.011 0.000 0.747 353 L CB -0.312 41.585 42.059 -0.269 0.000 0.896 353 L HN 0.269 nan 8.230 nan 0.000 0.432 354 I N -0.631 119.983 120.570 0.074 0.000 2.113 354 I HA -0.296 3.873 4.170 -0.001 0.000 0.238 354 I C 2.465 178.639 176.117 0.095 0.000 1.070 354 I CA 1.516 62.863 61.300 0.078 0.000 1.332 354 I CB -0.358 37.671 38.000 0.049 0.000 1.044 354 I HN 0.311 nan 8.210 nan 0.000 0.402 355 E N -0.080 120.174 120.200 0.089 0.000 2.086 355 E HA -0.312 4.037 4.350 -0.001 0.000 0.200 355 E C 2.094 178.708 176.600 0.023 0.000 1.012 355 E CA 1.968 58.386 56.400 0.030 0.000 0.812 355 E CB -0.133 29.567 29.700 -0.000 0.000 0.743 355 E HN 0.574 nan 8.360 nan 0.000 0.453 356 H N -1.081 118.083 119.070 0.156 0.000 2.403 356 H HA 0.016 4.572 4.556 -0.001 0.000 0.298 356 H C 2.012 177.500 175.328 0.266 0.000 1.059 356 H CA 1.028 57.257 56.048 0.301 0.000 1.363 356 H CB 0.115 30.037 29.762 0.266 0.000 1.410 356 H HN 0.083 nan 8.280 nan 0.000 0.528 357 M N 0.547 120.310 119.600 0.271 0.000 2.080 357 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 357 M C 1.940 178.292 176.300 0.086 0.000 1.068 357 M CA 1.668 57.065 55.300 0.162 0.000 1.109 357 M CB -0.787 31.888 32.600 0.125 0.000 1.342 357 M HN 0.438 nan 8.290 nan 0.000 0.405 358 Q N -0.709 119.122 119.800 0.052 0.000 2.181 358 Q HA -0.235 4.105 4.340 -0.001 0.000 0.205 358 Q C 1.892 177.855 176.000 -0.062 0.000 0.980 358 Q CA 1.655 57.456 55.803 -0.003 0.000 0.862 358 Q CB -0.155 28.575 28.738 -0.013 0.000 0.905 358 Q HN 0.492 nan 8.270 nan 0.000 0.429 359 E N -0.065 120.064 120.200 -0.118 0.000 2.075 359 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 359 E C 0.762 177.102 176.600 -0.434 0.000 0.969 359 E CA 0.881 57.066 56.400 -0.358 0.000 0.815 359 E CB 0.105 29.421 29.700 -0.640 0.000 0.776 359 E HN 0.409 nan 8.360 nan 0.000 0.457 360 Y N -0.549 119.749 120.300 -0.003 0.000 2.458 360 Y HA 0.462 5.012 4.550 -0.001 0.000 0.256 360 Y C 1.716 177.583 175.900 -0.054 0.000 1.159 360 Y CA 0.155 58.245 58.100 -0.017 0.000 1.261 360 Y CB 0.074 38.534 38.460 0.001 0.000 1.119 360 Y HN 0.131 nan 8.280 nan 0.000 0.524 361 A N 0.173 123.025 122.820 0.052 0.000 2.024 361 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 361 A C 2.079 179.634 177.584 -0.048 0.000 1.164 361 A CA 1.907 53.927 52.037 -0.029 0.000 0.643 361 A CB -1.345 17.640 19.000 -0.025 0.000 0.806 361 A HN 0.721 nan 8.150 nan 0.000 0.451 362 C N -1.801 117.492 119.300 -0.012 0.000 2.514 362 C HA 0.234 4.693 4.460 -0.001 0.000 0.271 362 C C 2.085 177.078 174.990 0.006 0.000 1.399 362 C CA 0.662 59.677 59.018 -0.005 0.000 1.765 362 C CB -0.933 26.813 27.740 0.011 0.000 1.893 362 C HN 0.577 nan 8.230 nan 0.000 0.531 363 S N -1.788 113.942 115.700 0.050 0.000 2.728 363 S HA 0.303 4.772 4.470 -0.001 0.000 0.257 363 S C 0.069 174.780 174.600 0.185 0.000 1.060 363 S CA -0.220 58.043 58.200 0.106 0.000 1.126 363 S CB -0.437 62.809 63.200 0.076 0.000 1.099 363 S HN 0.631 nan 8.310 nan 0.000 0.617 364 C N 4.229 123.556 119.300 0.046 0.000 2.455 364 C HA 0.639 5.099 4.460 -0.001 0.000 0.320 364 C C -0.082 174.603 174.990 -0.510 0.000 1.226 364 C CA -1.516 57.411 59.018 -0.152 0.000 1.569 364 C CB 1.157 28.834 27.740 -0.105 0.000 2.200 364 C HN 0.570 nan 8.230 nan 0.000 0.491 365 D N 1.704 121.590 120.400 -0.857 0.000 2.362 365 D HA 0.079 4.719 4.640 -0.001 0.000 0.242 365 D C 1.421 177.329 176.300 -0.653 0.000 1.132 365 D CA -0.333 53.080 54.000 -0.978 0.000 0.907 365 D CB 0.990 41.249 40.800 -0.901 0.000 1.195 365 D HN 0.492 nan 8.370 nan 0.000 0.429 366 V N -0.752 118.754 119.914 -0.681 0.000 2.527 366 V HA -0.308 3.811 4.120 -0.001 0.000 0.255 366 V C 1.875 177.347 176.094 -1.036 0.000 1.081 366 V CA 1.902 63.700 62.300 -0.836 0.000 1.092 366 V CB -0.959 30.385 31.823 -0.799 0.000 0.673 366 V HN 0.626 nan 8.190 nan 0.000 0.470 367 E N 0.059 119.872 120.200 -0.645 0.000 2.107 367 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 367 E C 2.286 178.682 176.600 -0.340 0.000 0.982 367 E CA 1.241 57.366 56.400 -0.459 0.000 0.809 367 E CB -0.059 29.486 29.700 -0.259 0.000 0.756 367 E HN 0.841 nan 8.360 nan 0.000 0.459 368 E N 0.272 120.274 120.200 -0.331 0.000 2.152 368 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 368 E C 1.918 178.370 176.600 -0.247 0.000 0.983 368 E CA 0.598 56.850 56.400 -0.246 0.000 0.818 368 E CB 0.121 29.680 29.700 -0.235 0.000 0.758 368 E HN 0.247 nan 8.360 nan 0.000 0.467 369 I N 0.254 120.647 120.570 -0.295 0.000 2.353 369 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 369 I C 1.688 177.772 176.117 -0.055 0.000 1.119 369 I CA 0.407 61.588 61.300 -0.198 0.000 1.417 369 I CB -0.180 37.735 38.000 -0.142 0.000 1.078 369 I HN 0.132 nan 8.210 nan 0.000 0.421 370 F N 1.248 120.986 119.950 -0.353 0.000 2.186 370 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 370 F C 2.700 178.366 175.800 -0.222 0.000 1.090 370 F CA 1.141 58.791 58.000 -0.583 0.000 1.307 370 F CB -1.114 37.181 39.000 -1.175 0.000 1.019 370 F HN 0.045 nan 8.300 nan 0.000 0.489 371 R N 0.781 121.290 120.500 0.014 0.000 2.073 371 R HA -0.181 4.159 4.340 -0.001 0.000 0.234 371 R C 2.191 178.531 176.300 0.067 0.000 1.134 371 R CA 1.680 57.812 56.100 0.053 0.000 0.952 371 R CB -0.264 30.029 30.300 -0.011 0.000 0.850 371 R HN 0.096 nan 8.270 nan 0.000 0.433 372 K N -0.292 120.070 120.400 -0.063 0.000 2.211 372 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 372 K C 1.813 178.332 176.600 -0.135 0.000 1.047 372 K CA 1.277 57.485 56.287 -0.132 0.000 0.935 372 K CB 0.164 32.463 32.500 -0.335 0.000 0.728 372 K HN 0.074 nan 8.250 nan 0.000 0.452 373 V N 0.449 120.287 119.914 -0.127 0.000 2.453 373 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 373 V C 2.245 178.557 176.094 0.363 0.000 1.048 373 V CA 1.387 63.649 62.300 -0.062 0.000 1.049 373 V CB -0.365 31.576 31.823 0.197 0.000 0.672 373 V HN 0.276 nan 8.190 nan 0.000 0.457 374 R N -0.775 119.944 120.500 0.365 0.000 2.070 374 R HA -0.175 4.165 4.340 -0.001 0.000 0.233 374 R C 2.278 178.797 176.300 0.366 0.000 1.137 374 R CA 2.050 58.361 56.100 0.353 0.000 0.945 374 R CB -0.569 29.895 30.300 0.272 0.000 0.845 374 R HN 0.511 nan 8.270 nan 0.000 0.430 375 F N 1.623 121.663 119.950 0.149 0.000 2.236 375 F HA -0.249 4.278 4.527 -0.001 0.000 0.302 375 F C 2.405 178.277 175.800 0.121 0.000 1.073 375 F CA 1.829 59.894 58.000 0.108 0.000 1.336 375 F CB -0.239 38.793 39.000 0.053 0.000 1.040 375 F HN 0.019 nan 8.300 nan 0.000 0.507 376 S N -1.121 114.780 115.700 0.335 0.000 2.515 376 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 376 S C 1.363 175.914 174.600 -0.082 0.000 0.987 376 S CA 0.649 58.941 58.200 0.153 0.000 0.936 376 S CB -1.092 62.202 63.200 0.157 0.000 0.766 376 S HN 0.360 nan 8.310 nan 0.000 0.528 377 F N 1.113 121.080 119.950 0.028 0.000 2.653 377 F HA 0.442 4.969 4.527 -0.000 0.000 0.304 377 F C 1.916 177.687 175.800 -0.049 0.000 1.092 377 F CA -0.435 57.573 58.000 0.013 0.000 1.279 377 F CB 0.173 39.204 39.000 0.051 0.000 1.044 377 F HN 0.250 nan 8.300 nan 0.000 0.564 378 E N 0.781 120.976 120.200 -0.007 0.000 2.160 378 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 378 E C 0.540 177.082 176.600 -0.095 0.000 0.991 378 E CA 0.943 57.271 56.400 -0.121 0.000 0.810 378 E CB 0.138 29.596 29.700 -0.404 0.000 0.742 378 E HN 0.383 nan 8.360 nan 0.000 0.466 379 Q N 1.432 121.172 119.800 -0.100 0.000 2.360 379 Q HA 0.249 4.588 4.340 -0.001 0.000 0.254 379 Q C -2.344 173.633 176.000 -0.038 0.000 0.975 379 Q CA -2.219 53.541 55.803 -0.073 0.000 0.912 379 Q CB 1.661 30.347 28.738 -0.086 0.000 1.212 379 Q HN 0.123 nan 8.270 nan 0.000 0.452 380 P HA 0.077 nan 4.420 nan 0.000 0.272 380 P C -1.204 176.073 177.300 -0.038 0.000 1.230 380 P CA -0.209 62.886 63.100 -0.009 0.000 0.788 380 P CB 0.582 32.283 31.700 0.001 0.000 0.949 381 D N -0.862 119.503 120.400 -0.057 0.000 3.171 381 D HA 0.290 4.930 4.640 -0.001 0.000 0.240 381 D C 0.809 177.025 176.300 -0.140 0.000 1.432 381 D CA 0.002 53.950 54.000 -0.087 0.000 0.892 381 D CB -0.412 40.335 40.800 -0.089 0.000 1.499 381 D HN 0.571 nan 8.370 nan 0.000 0.597 382 G N 1.611 110.330 108.800 -0.135 0.000 4.148 382 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.221 382 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.221 382 G C 0.494 175.180 174.900 -0.356 0.000 1.373 382 G CA 0.129 45.107 45.100 -0.203 0.000 0.940 382 G HN 0.493 nan 8.290 nan 0.000 0.610 383 R N 1.894 122.078 120.500 -0.527 0.000 4.017 383 R HA 0.667 5.007 4.340 -0.001 0.000 0.272 383 R C 0.602 176.661 176.300 -0.402 0.000 1.516 383 R CA 0.471 55.934 56.100 -1.062 0.000 1.519 383 R CB 0.182 29.728 30.300 -1.256 0.000 1.422 383 R HN 0.791 nan 8.270 nan 0.000 0.719 384 A N 2.097 124.886 122.820 -0.052 0.000 2.371 384 A HA 0.367 4.687 4.320 -0.001 0.000 0.257 384 A C 0.229 177.997 177.584 0.307 0.000 1.089 384 A CA -0.180 51.939 52.037 0.137 0.000 0.794 384 A CB 0.535 19.590 19.000 0.091 0.000 1.029 384 A HN 0.585 nan 8.150 nan 0.000 0.488 385 Q N 0.558 120.528 119.800 0.284 0.000 2.468 385 Q HA 0.534 4.874 4.340 -0.001 0.000 0.263 385 Q C -1.659 174.359 176.000 0.031 0.000 0.979 385 Q CA -0.762 55.142 55.803 0.170 0.000 0.932 385 Q CB 1.109 29.967 28.738 0.200 0.000 1.462 385 Q HN 0.575 nan 8.270 nan 0.000 0.403 386 M N 3.141 122.688 119.600 -0.088 0.000 2.023 386 M HA 0.506 4.985 4.480 -0.001 0.000 0.325 386 M C -2.748 173.396 176.300 -0.261 0.000 0.963 386 M CA -2.084 53.133 55.300 -0.138 0.000 0.928 386 M CB 1.327 33.906 32.600 -0.035 0.000 1.429 386 M HN 0.429 nan 8.290 nan 0.000 0.404 387 P HA 0.336 nan 4.420 nan 0.000 0.269 387 P C -1.147 176.035 177.300 -0.196 0.000 1.215 387 P CA -0.047 62.759 63.100 -0.490 0.000 0.780 387 P CB 0.459 31.782 31.700 -0.629 0.000 0.898 388 T N -2.310 112.135 114.554 -0.182 0.000 2.912 388 T HA 0.570 4.920 4.350 -0.001 0.000 0.299 388 T C -0.502 174.298 174.700 0.167 0.000 1.052 388 T CA -0.854 61.262 62.100 0.026 0.000 0.996 388 T CB 1.039 69.887 68.868 -0.034 0.000 1.070 388 T HN 0.410 nan 8.240 nan 0.000 0.465 389 T N 0.753 115.463 114.554 0.261 0.000 2.744 389 T HA 0.560 4.910 4.350 -0.001 0.000 0.291 389 T C -0.421 174.360 174.700 0.136 0.000 0.957 389 T CA -0.770 61.494 62.100 0.273 0.000 1.002 389 T CB 0.631 69.632 68.868 0.223 0.000 0.919 389 T HN 0.706 nan 8.240 nan 0.000 0.468 390 E N 2.240 122.504 120.200 0.106 0.000 2.281 390 E HA 0.426 4.776 4.350 -0.001 0.000 0.262 390 E C -0.127 176.504 176.600 0.051 0.000 0.933 390 E CA -1.332 55.099 56.400 0.051 0.000 0.809 390 E CB 1.181 30.887 29.700 0.008 0.000 1.242 390 E HN 0.610 nan 8.360 nan 0.000 0.418 391 R N 0.087 120.599 120.500 0.019 0.000 3.266 391 R HA -0.162 4.178 4.340 -0.001 0.000 0.245 391 R C -0.592 175.741 176.300 0.056 0.000 0.941 391 R CA 0.052 56.157 56.100 0.008 0.000 0.638 391 R CB -1.540 28.730 30.300 -0.049 0.000 1.019 391 R HN 0.266 nan 8.270 nan 0.000 0.462 392 V N 0.371 120.325 119.914 0.067 0.000 2.508 392 V HA 0.058 4.178 4.120 -0.001 0.000 0.281 392 V C 1.372 177.506 176.094 0.067 0.000 1.041 392 V CA 1.048 63.398 62.300 0.085 0.000 1.016 392 V CB 1.529 33.392 31.823 0.067 0.000 0.984 392 V HN 0.373 nan 8.190 nan 0.000 0.478 393 T N 5.696 120.303 114.554 0.089 0.000 3.541 393 T HA 0.334 4.684 4.350 -0.001 0.000 0.309 393 T C -0.003 174.716 174.700 0.030 0.000 0.973 393 T CA -0.309 61.826 62.100 0.058 0.000 0.993 393 T CB -0.343 68.582 68.868 0.095 0.000 1.206 393 T HN 0.358 nan 8.240 nan 0.000 0.489 394 L N 2.560 123.797 121.223 0.023 0.000 2.410 394 L HA 0.285 4.624 4.340 -0.001 0.000 0.273 394 L C 2.011 178.871 176.870 -0.016 0.000 1.144 394 L CA -0.063 54.771 54.840 -0.010 0.000 0.863 394 L CB 1.176 43.230 42.059 -0.009 0.000 1.140 394 L HN 0.356 nan 8.230 nan 0.000 0.463 395 T N -0.174 114.366 114.554 -0.023 0.000 3.067 395 T HA 0.156 4.506 4.350 -0.001 0.000 0.257 395 T C 0.711 175.409 174.700 -0.003 0.000 1.105 395 T CA 0.053 62.144 62.100 -0.016 0.000 1.104 395 T CB 0.152 69.011 68.868 -0.016 0.000 0.925 395 T HN 0.582 nan 8.240 nan 0.000 0.498 396 R N -0.661 119.838 120.500 -0.001 0.000 2.817 396 R HA 0.657 4.997 4.340 -0.001 0.000 0.268 396 R C -0.999 175.317 176.300 0.027 0.000 1.027 396 R CA -1.016 55.097 56.100 0.022 0.000 0.928 396 R CB 0.572 30.896 30.300 0.041 0.000 1.228 396 R HN 0.073 nan 8.270 nan 0.000 0.469 397 C N 1.053 120.381 119.300 0.046 0.000 2.662 397 C HA 0.217 4.677 4.460 -0.001 0.000 0.420 397 C C -0.074 174.965 174.990 0.082 0.000 1.314 397 C CA -0.161 58.853 59.018 -0.007 0.000 1.963 397 C CB -0.781 26.963 27.740 0.007 0.000 2.686 397 C HN 0.559 nan 8.230 nan 0.000 0.609 398 F N 3.611 123.415 119.950 -0.245 0.000 2.359 398 F HA 0.461 4.988 4.527 -0.001 0.000 0.370 398 F C -0.658 174.961 175.800 -0.301 0.000 1.077 398 F CA -1.733 56.159 58.000 -0.180 0.000 1.136 398 F CB -0.482 38.419 39.000 -0.166 0.000 1.387 398 F HN 0.609 nan 8.300 nan 0.000 0.468 399 Y N 4.870 125.053 120.300 -0.195 0.000 2.309 399 Y HA 0.179 4.729 4.550 -0.000 0.000 0.327 399 Y C 1.036 176.563 175.900 -0.621 0.000 1.172 399 Y CA -0.452 57.276 58.100 -0.620 0.000 1.280 399 Y CB 1.132 38.933 38.460 -1.099 0.000 1.234 399 Y HN 0.366 nan 8.280 nan 0.000 0.512 400 L N 2.814 123.739 121.223 -0.496 0.000 2.446 400 L HA 0.036 4.376 4.340 -0.001 0.000 0.219 400 L C 0.323 177.210 176.870 0.029 0.000 1.116 400 L CA 0.527 55.196 54.840 -0.285 0.000 0.844 400 L CB -1.081 40.805 42.059 -0.288 0.000 0.970 400 L HN 0.747 nan 8.230 nan 0.000 0.457 401 F N 0.382 120.340 119.950 0.013 0.000 2.861 401 F HA -0.193 4.334 4.527 -0.001 0.000 0.230 401 F C -1.485 174.363 175.800 0.080 0.000 1.020 401 F CA -0.748 57.245 58.000 -0.010 0.000 0.852 401 F CB -1.923 37.039 39.000 -0.063 0.000 0.724 401 F HN 0.170 nan 8.300 nan 0.000 0.843 402 P HA 0.171 nan 4.420 nan 0.000 0.265 402 P C 1.100 178.566 177.300 0.276 0.000 1.187 402 P CA 1.553 64.757 63.100 0.174 0.000 0.766 402 P CB 0.954 32.707 31.700 0.088 0.000 0.820 403 G N 0.556 109.465 108.800 0.183 0.000 2.175 403 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.244 403 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.244 403 G C 0.187 175.027 174.900 -0.100 0.000 0.982 403 G CA -0.103 45.041 45.100 0.074 0.000 0.641 403 G HN 0.780 nan 8.290 nan 0.000 0.527 404 H N 0.000 119.112 119.070 0.071 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.076 56.048 0.047 0.000 1.023 404 H CB 0.000 29.777 29.762 0.024 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496