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 1rwp_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 0.000 177.581 177.584 -0.005 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -1.270 119.296 120.570 -0.007 0.000 2.498 318 I HA 0.878 5.048 4.170 -0.001 0.000 0.301 318 I C -0.286 175.824 176.117 -0.012 0.000 0.984 318 I CA -0.676 60.619 61.300 -0.008 0.000 1.204 318 I CB 1.600 39.596 38.000 -0.008 0.000 1.362 318 I HN 0.530 nan 8.210 nan 0.000 0.471 319 K N 3.611 124.002 120.400 -0.014 0.000 2.435 319 K HA 0.526 4.845 4.320 -0.001 0.000 0.251 319 K C -1.124 175.459 176.600 -0.028 0.000 0.954 319 K CA -0.798 55.476 56.287 -0.020 0.000 0.820 319 K CB 2.210 34.699 32.500 -0.018 0.000 1.292 319 K HN 0.504 nan 8.250 nan 0.000 0.436 320 K N 1.057 121.431 120.400 -0.043 0.000 2.218 320 K HA 0.600 4.920 4.320 -0.001 0.000 0.276 320 K C -0.962 175.587 176.600 -0.085 0.000 1.022 320 K CA -0.425 55.824 56.287 -0.064 0.000 0.946 320 K CB 1.506 33.956 32.500 -0.083 0.000 1.000 320 K HN 0.589 nan 8.250 nan 0.000 0.468 321 A N 2.353 125.123 122.820 -0.083 0.000 2.454 321 A HA 0.384 4.704 4.320 -0.001 0.000 0.302 321 A C -1.121 176.407 177.584 -0.093 0.000 1.079 321 A CA -0.848 51.142 52.037 -0.080 0.000 0.731 321 A CB 0.637 19.630 19.000 -0.011 0.000 1.299 321 A HN 0.722 nan 8.150 nan 0.000 0.413 322 H N 1.600 120.680 119.070 0.017 0.000 2.964 322 H HA 0.054 4.609 4.556 -0.001 0.000 0.328 322 H C 1.215 176.565 175.328 0.037 0.000 1.030 322 H CA 0.928 56.992 56.048 0.026 0.000 1.445 322 H CB 1.269 31.049 29.762 0.030 0.000 1.449 322 H HN 0.695 nan 8.280 nan 0.000 0.581 323 I N 1.629 122.291 120.570 0.154 0.000 2.315 323 I HA -0.129 4.041 4.170 -0.001 0.000 0.248 323 I C 0.678 176.889 176.117 0.156 0.000 1.117 323 I CA 1.305 62.676 61.300 0.118 0.000 1.404 323 I CB 0.293 38.343 38.000 0.082 0.000 1.071 323 I HN 0.551 nan 8.210 nan 0.000 0.419 324 E N 1.459 121.764 120.200 0.176 0.000 2.216 324 E HA 0.390 4.739 4.350 -0.001 0.000 0.260 324 E C -0.995 175.725 176.600 0.199 0.000 0.880 324 E CA -0.662 55.874 56.400 0.228 0.000 0.765 324 E CB 0.998 30.783 29.700 0.142 0.000 1.174 324 E HN 0.085 nan 8.360 nan 0.000 0.417 325 K N 3.181 123.719 120.400 0.229 0.000 2.587 325 K HA 0.160 4.480 4.320 -0.001 0.000 0.276 325 K C -1.354 175.236 176.600 -0.016 0.000 0.956 325 K CA -0.420 55.919 56.287 0.086 0.000 0.857 325 K CB 1.144 33.658 32.500 0.023 0.000 1.431 325 K HN 0.553 nan 8.250 nan 0.000 0.420 326 D N 1.185 121.558 120.400 -0.045 0.000 2.800 326 D HA -0.206 4.434 4.640 -0.001 0.000 0.232 326 D C -0.796 175.368 176.300 -0.227 0.000 1.137 326 D CA 1.119 55.032 54.000 -0.145 0.000 0.718 326 D CB -1.242 39.432 40.800 -0.211 0.000 1.084 326 D HN 0.157 nan 8.370 nan 0.000 0.432 327 F N 0.270 120.211 119.950 -0.016 0.000 2.458 327 F HA 0.684 5.211 4.527 -0.000 0.000 0.330 327 F C 0.605 176.428 175.800 0.038 0.000 1.082 327 F CA -0.860 57.148 58.000 0.014 0.000 0.995 327 F CB 1.744 40.756 39.000 0.020 0.000 1.170 327 F HN -0.038 nan 8.300 nan 0.000 0.478 328 I N 2.038 122.799 120.570 0.318 0.000 2.610 328 I HA 0.680 4.849 4.170 -0.001 0.000 0.289 328 I C -1.566 174.742 176.117 0.319 0.000 1.163 328 I CA -0.366 61.100 61.300 0.275 0.000 1.044 328 I CB 1.242 39.386 38.000 0.239 0.000 1.251 328 I HN 0.636 nan 8.210 nan 0.000 0.424 329 A N 6.642 129.614 122.820 0.253 0.000 2.324 329 A HA 0.780 5.100 4.320 -0.001 0.000 0.330 329 A C -1.586 176.157 177.584 0.266 0.000 1.165 329 A CA -0.344 51.828 52.037 0.226 0.000 0.813 329 A CB 1.061 20.135 19.000 0.124 0.000 1.197 329 A HN 0.577 nan 8.150 nan 0.000 0.484 330 F N 2.459 122.402 119.950 -0.011 0.000 2.496 330 F HA 0.504 5.030 4.527 -0.001 0.000 0.341 330 F C -0.509 175.215 175.800 -0.127 0.000 1.134 330 F CA -1.591 56.321 58.000 -0.147 0.000 0.968 330 F CB 0.958 39.631 39.000 -0.545 0.000 1.205 330 F HN 0.604 nan 8.300 nan 0.000 0.436 331 C N 3.042 122.211 119.300 -0.218 0.000 2.364 331 C HA 0.376 4.836 4.460 -0.001 0.000 0.356 331 C C 1.814 176.117 174.990 -1.144 0.000 1.201 331 C CA -0.029 58.684 59.018 -0.508 0.000 2.227 331 C CB 1.408 28.976 27.740 -0.287 0.000 2.387 331 C HN 0.892 nan 8.230 nan 0.000 0.546 332 S N 1.029 115.947 115.700 -1.303 0.000 2.447 332 S HA -0.003 4.466 4.470 -0.001 0.000 0.233 332 S C 0.561 174.586 174.600 -0.959 0.000 1.006 332 S CA 0.769 57.954 58.200 -1.692 0.000 0.957 332 S CB -0.373 62.246 63.200 -0.968 0.000 0.773 332 S HN 1.010 nan 8.310 nan 0.000 0.507 333 S N 0.268 115.597 115.700 -0.617 0.000 2.656 333 S HA 0.584 5.053 4.470 -0.001 0.000 0.273 333 S C -0.503 173.933 174.600 -0.275 0.000 1.168 333 S CA -0.675 57.285 58.200 -0.399 0.000 0.817 333 S CB 0.869 63.890 63.200 -0.299 0.000 1.146 333 S HN 0.383 nan 8.310 nan 0.000 0.475 334 T N -0.222 114.221 114.554 -0.186 0.000 2.868 334 T HA 0.555 4.905 4.350 -0.001 0.000 0.292 334 T C -2.842 171.790 174.700 -0.115 0.000 1.028 334 T CA -1.316 60.710 62.100 -0.123 0.000 1.059 334 T CB -0.486 68.333 68.868 -0.081 0.000 0.991 334 T HN 0.443 nan 8.240 nan 0.000 0.531 335 P HA 0.157 nan 4.420 nan 0.000 0.265 335 P C 0.275 177.531 177.300 -0.072 0.000 1.187 335 P CA 0.525 63.577 63.100 -0.081 0.000 0.766 335 P CB 0.151 31.814 31.700 -0.061 0.000 0.820 336 D N -0.593 119.762 120.400 -0.075 0.000 2.384 336 D HA -0.136 4.503 4.640 -0.001 0.000 0.170 336 D C -0.312 175.940 176.300 -0.080 0.000 1.010 336 D CA 1.120 55.079 54.000 -0.068 0.000 1.035 336 D CB -1.516 39.253 40.800 -0.051 0.000 1.093 336 D HN 0.523 nan 8.370 nan 0.000 0.476 337 N N 0.044 118.685 118.700 -0.098 0.000 2.384 337 N HA 0.488 5.227 4.740 -0.001 0.000 0.301 337 N C 0.084 175.498 175.510 -0.161 0.000 1.133 337 N CA -0.689 52.296 53.050 -0.109 0.000 0.853 337 N CB 2.499 40.934 38.487 -0.088 0.000 1.241 337 N HN -0.003 nan 8.380 nan 0.000 0.502 338 V N -0.867 118.930 119.914 -0.195 0.000 3.133 338 V HA 0.526 4.646 4.120 -0.001 0.000 0.305 338 V C 0.041 175.927 176.094 -0.347 0.000 1.084 338 V CA -0.177 61.932 62.300 -0.319 0.000 1.089 338 V CB 1.237 32.771 31.823 -0.482 0.000 1.073 338 V HN 0.555 nan 8.190 nan 0.000 0.477 339 S N 1.344 116.803 115.700 -0.402 0.000 2.542 339 S HA 0.650 5.120 4.470 -0.001 0.000 0.293 339 S C -1.148 173.244 174.600 -0.347 0.000 1.089 339 S CA -0.408 57.612 58.200 -0.300 0.000 0.961 339 S CB 1.400 64.458 63.200 -0.238 0.000 1.062 339 S HN 0.792 nan 8.310 nan 0.000 0.483 340 W N 1.664 122.969 121.300 0.009 0.000 2.436 340 W HA 0.724 5.383 4.660 -0.000 0.000 0.347 340 W C 0.512 177.077 176.519 0.076 0.000 1.136 340 W CA -0.654 56.721 57.345 0.050 0.000 1.286 340 W CB 0.818 30.326 29.460 0.080 0.000 1.253 340 W HN 0.443 nan 8.180 nan 0.000 0.617 341 R N 1.952 122.672 120.500 0.367 0.000 2.515 341 R HA 0.169 4.509 4.340 -0.001 0.000 0.278 341 R C -1.472 174.982 176.300 0.255 0.000 1.107 341 R CA -0.686 55.563 56.100 0.248 0.000 0.945 341 R CB 1.259 31.639 30.300 0.133 0.000 1.219 341 R HN 0.648 nan 8.270 nan 0.000 0.434 342 H N 5.683 124.836 119.070 0.139 0.000 2.502 342 H HA 0.247 4.802 4.556 -0.001 0.000 0.327 342 H C -1.694 173.679 175.328 0.075 0.000 1.099 342 H CA -1.857 54.252 56.048 0.101 0.000 1.323 342 H CB 2.192 31.998 29.762 0.074 0.000 1.450 342 H HN 0.476 nan 8.280 nan 0.000 0.502 343 P HA -0.097 nan 4.420 nan 0.000 0.225 343 P C 0.985 178.321 177.300 0.059 0.000 1.148 343 P CA 1.204 64.275 63.100 -0.048 0.000 0.779 343 P CB 0.365 31.991 31.700 -0.123 0.000 0.780 344 T N -6.492 108.189 114.554 0.211 0.000 2.964 344 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 344 T C 1.591 176.414 174.700 0.205 0.000 0.982 344 T CA -0.072 62.151 62.100 0.206 0.000 0.959 344 T CB -0.332 68.649 68.868 0.188 0.000 1.141 344 T HN -0.193 nan 8.240 nan 0.000 0.494 345 M N 1.471 121.257 119.600 0.310 0.000 2.465 345 M HA 0.365 4.845 4.480 -0.001 0.000 0.249 345 M C 1.458 177.820 176.300 0.103 0.000 1.130 345 M CA 0.824 56.175 55.300 0.086 0.000 1.067 345 M CB -0.618 31.879 32.600 -0.171 0.000 1.394 345 M HN 0.646 nan 8.290 nan 0.000 0.483 346 G N 0.492 109.387 108.800 0.159 0.000 2.728 346 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.294 346 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.294 346 G C -0.591 174.401 174.900 0.154 0.000 1.342 346 G CA -0.610 44.566 45.100 0.126 0.000 0.866 346 G HN 0.314 nan 8.290 nan 0.000 0.534 347 S N -0.884 114.898 115.700 0.137 0.000 2.549 347 S HA 0.317 4.787 4.470 -0.001 0.000 0.279 347 S C 1.535 176.249 174.600 0.190 0.000 1.321 347 S CA 0.198 58.501 58.200 0.172 0.000 1.054 347 S CB 1.661 64.954 63.200 0.155 0.000 0.899 347 S HN 1.725 nan 8.310 nan 0.000 0.497 348 V N 4.404 124.473 119.914 0.259 0.000 2.358 348 V HA -0.113 4.006 4.120 -0.001 0.000 0.246 348 V C 1.623 177.948 176.094 0.386 0.000 1.047 348 V CA 1.864 64.335 62.300 0.285 0.000 1.035 348 V CB -0.672 31.349 31.823 0.330 0.000 0.658 348 V HN 0.901 nan 8.190 nan 0.000 0.452 349 F N 0.673 120.783 119.950 0.266 0.000 2.126 349 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 349 F C 2.067 177.923 175.800 0.092 0.000 1.096 349 F CA 2.140 60.236 58.000 0.161 0.000 1.255 349 F CB -0.345 38.578 39.000 -0.128 0.000 0.997 349 F HN 0.141 nan 8.300 nan 0.000 0.479 350 I N 0.789 121.303 120.570 -0.094 0.000 2.202 350 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 350 I C 2.819 178.879 176.117 -0.095 0.000 1.091 350 I CA 1.590 62.775 61.300 -0.192 0.000 1.368 350 I CB -2.217 35.771 38.000 -0.021 0.000 1.058 350 I HN 0.318 nan 8.210 nan 0.000 0.410 351 G N 0.323 109.128 108.800 0.008 0.000 2.422 351 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 351 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 351 G C 1.900 176.829 174.900 0.049 0.000 1.146 351 G CA 0.666 45.784 45.100 0.029 0.000 0.769 351 G HN 0.218 nan 8.290 nan 0.000 0.547 352 R N -0.298 120.254 120.500 0.086 0.000 2.092 352 R HA 0.105 4.444 4.340 -0.001 0.000 0.231 352 R C 2.395 178.842 176.300 0.245 0.000 1.119 352 R CA 0.859 57.072 56.100 0.188 0.000 0.970 352 R CB -0.702 29.736 30.300 0.230 0.000 0.864 352 R HN 0.365 nan 8.270 nan 0.000 0.440 353 L N 0.130 121.365 121.223 0.019 0.000 2.017 353 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 353 L C 1.871 178.806 176.870 0.108 0.000 1.073 353 L CA 1.709 56.555 54.840 0.009 0.000 0.745 353 L CB -0.372 41.497 42.059 -0.317 0.000 0.894 353 L HN 0.233 nan 8.230 nan 0.000 0.432 354 I N -0.324 120.273 120.570 0.045 0.000 2.127 354 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 354 I C 2.458 178.617 176.117 0.070 0.000 1.075 354 I CA 1.733 63.064 61.300 0.052 0.000 1.334 354 I CB -0.420 37.593 38.000 0.022 0.000 1.040 354 I HN 0.340 nan 8.210 nan 0.000 0.405 355 E N -0.236 120.007 120.200 0.071 0.000 2.058 355 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 355 E C 2.144 178.741 176.600 -0.005 0.000 0.997 355 E CA 1.690 58.096 56.400 0.011 0.000 0.801 355 E CB -0.140 29.550 29.700 -0.016 0.000 0.746 355 E HN 0.574 nan 8.360 nan 0.000 0.450 356 H N -0.845 118.299 119.070 0.123 0.000 2.395 356 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 356 H C 1.950 177.407 175.328 0.214 0.000 1.070 356 H CA 1.091 57.288 56.048 0.249 0.000 1.356 356 H CB 0.127 30.075 29.762 0.310 0.000 1.401 356 H HN 0.081 nan 8.280 nan 0.000 0.524 357 M N 0.442 120.192 119.600 0.250 0.000 2.067 357 M HA -0.200 4.280 4.480 -0.001 0.000 0.260 357 M C 2.048 178.385 176.300 0.061 0.000 1.069 357 M CA 1.626 57.014 55.300 0.147 0.000 1.117 357 M CB -0.925 31.747 32.600 0.120 0.000 1.334 357 M HN 0.398 nan 8.290 nan 0.000 0.407 358 Q N -0.491 119.324 119.800 0.024 0.000 2.112 358 Q HA -0.250 4.090 4.340 -0.001 0.000 0.206 358 Q C 1.999 177.944 176.000 -0.091 0.000 0.987 358 Q CA 1.959 57.745 55.803 -0.028 0.000 0.858 358 Q CB -0.170 28.546 28.738 -0.037 0.000 0.905 358 Q HN 0.501 nan 8.270 nan 0.000 0.420 359 E N -0.549 119.546 120.200 -0.174 0.000 2.076 359 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 359 E C 0.817 177.143 176.600 -0.457 0.000 0.979 359 E CA 1.055 57.203 56.400 -0.419 0.000 0.807 359 E CB 0.158 29.420 29.700 -0.730 0.000 0.761 359 E HN 0.372 nan 8.360 nan 0.000 0.454 360 Y N -1.096 119.203 120.300 -0.001 0.000 2.430 360 Y HA 0.463 5.013 4.550 -0.001 0.000 0.248 360 Y C 1.725 177.600 175.900 -0.042 0.000 1.108 360 Y CA 0.190 58.285 58.100 -0.009 0.000 1.264 360 Y CB 0.037 38.507 38.460 0.016 0.000 1.172 360 Y HN 0.128 nan 8.280 nan 0.000 0.520 361 A N 0.172 123.028 122.820 0.060 0.000 1.986 361 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 361 A C 2.201 179.767 177.584 -0.029 0.000 1.171 361 A CA 2.034 54.054 52.037 -0.028 0.000 0.640 361 A CB -1.461 17.516 19.000 -0.039 0.000 0.811 361 A HN 0.692 nan 8.150 nan 0.000 0.451 362 C N -1.121 118.185 119.300 0.009 0.000 2.432 362 C HA 0.067 4.527 4.460 -0.001 0.000 0.280 362 C C 2.700 177.708 174.990 0.031 0.000 1.353 362 C CA 1.093 60.124 59.018 0.021 0.000 1.766 362 C CB -1.249 26.507 27.740 0.026 0.000 1.924 362 C HN 0.723 nan 8.230 nan 0.000 0.509 363 S N -1.650 114.094 115.700 0.073 0.000 2.554 363 S HA 0.299 4.769 4.470 -0.001 0.000 0.227 363 S C 0.328 175.035 174.600 0.178 0.000 1.050 363 S CA 0.044 58.309 58.200 0.108 0.000 0.927 363 S CB -0.475 62.796 63.200 0.119 0.000 0.859 363 S HN 0.662 nan 8.310 nan 0.000 0.494 364 C N 3.158 122.515 119.300 0.095 0.000 2.561 364 C HA 0.721 5.180 4.460 -0.001 0.000 0.319 364 C C -0.106 174.610 174.990 -0.457 0.000 1.198 364 C CA -1.334 57.637 59.018 -0.079 0.000 1.665 364 C CB 1.122 28.796 27.740 -0.109 0.000 2.258 364 C HN 0.741 nan 8.230 nan 0.000 0.493 365 D N 0.392 120.249 120.400 -0.905 0.000 2.357 365 D HA 0.264 4.904 4.640 -0.001 0.000 0.242 365 D C 1.217 177.118 176.300 -0.666 0.000 1.153 365 D CA -0.539 52.809 54.000 -1.086 0.000 0.918 365 D CB 0.791 40.916 40.800 -1.126 0.000 1.181 365 D HN 0.417 nan 8.370 nan 0.000 0.435 366 V N -0.938 118.568 119.914 -0.679 0.000 2.469 366 V HA -0.262 3.857 4.120 -0.001 0.000 0.251 366 V C 1.927 177.402 176.094 -1.032 0.000 1.064 366 V CA 1.870 63.674 62.300 -0.827 0.000 1.066 366 V CB -1.070 30.270 31.823 -0.805 0.000 0.667 366 V HN 0.713 nan 8.190 nan 0.000 0.461 367 E N 0.263 120.068 120.200 -0.659 0.000 2.051 367 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 367 E C 2.346 178.745 176.600 -0.336 0.000 0.991 367 E CA 1.694 57.822 56.400 -0.454 0.000 0.799 367 E CB -0.147 29.399 29.700 -0.256 0.000 0.748 367 E HN 0.782 nan 8.360 nan 0.000 0.449 368 E N 0.234 120.241 120.200 -0.321 0.000 2.058 368 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 368 E C 2.178 178.645 176.600 -0.221 0.000 0.997 368 E CA 1.143 57.397 56.400 -0.244 0.000 0.801 368 E CB -0.119 29.432 29.700 -0.248 0.000 0.746 368 E HN 0.309 nan 8.360 nan 0.000 0.450 369 I N 0.572 120.991 120.570 -0.252 0.000 2.163 369 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 369 I C 2.125 178.280 176.117 0.063 0.000 1.085 369 I CA 0.933 62.175 61.300 -0.096 0.000 1.347 369 I CB -0.288 37.672 38.000 -0.067 0.000 1.044 369 I HN 0.063 nan 8.210 nan 0.000 0.408 370 F N 0.893 120.688 119.950 -0.257 0.000 2.134 370 F HA -0.169 4.358 4.527 -0.001 0.000 0.299 370 F C 2.676 178.313 175.800 -0.272 0.000 1.097 370 F CA 1.243 58.938 58.000 -0.508 0.000 1.264 370 F CB -1.251 37.126 39.000 -1.038 0.000 1.001 370 F HN 0.064 nan 8.300 nan 0.000 0.479 371 R N 0.924 121.420 120.500 -0.007 0.000 2.105 371 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 371 R C 2.081 178.427 176.300 0.076 0.000 1.135 371 R CA 1.585 57.703 56.100 0.030 0.000 0.967 371 R CB -0.134 30.152 30.300 -0.024 0.000 0.861 371 R HN 0.224 nan 8.270 nan 0.000 0.442 372 K N -0.267 120.132 120.400 -0.001 0.000 2.097 372 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 372 K C 2.015 178.593 176.600 -0.037 0.000 1.050 372 K CA 1.297 57.579 56.287 -0.009 0.000 0.938 372 K CB 0.038 32.462 32.500 -0.127 0.000 0.718 372 K HN 0.023 nan 8.250 nan 0.000 0.442 373 V N 1.433 121.274 119.914 -0.123 0.000 2.287 373 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 373 V C 2.308 178.608 176.094 0.344 0.000 1.053 373 V CA 1.679 63.937 62.300 -0.070 0.000 1.027 373 V CB -0.489 31.512 31.823 0.297 0.000 0.646 373 V HN 0.292 nan 8.190 nan 0.000 0.447 374 R N -1.044 119.690 120.500 0.389 0.000 2.083 374 R HA -0.207 4.133 4.340 -0.001 0.000 0.237 374 R C 2.276 178.779 176.300 0.339 0.000 1.137 374 R CA 2.226 58.550 56.100 0.373 0.000 0.951 374 R CB -0.564 29.905 30.300 0.282 0.000 0.851 374 R HN 0.546 nan 8.270 nan 0.000 0.434 375 F N 1.512 121.549 119.950 0.144 0.000 2.161 375 F HA -0.259 4.267 4.527 -0.001 0.000 0.300 375 F C 2.514 178.384 175.800 0.117 0.000 1.089 375 F CA 1.864 59.928 58.000 0.107 0.000 1.282 375 F CB -0.260 38.776 39.000 0.061 0.000 1.010 375 F HN 0.034 nan 8.300 nan 0.000 0.485 376 S N -0.761 115.069 115.700 0.217 0.000 2.447 376 S HA -0.189 4.281 4.470 -0.001 0.000 0.233 376 S C 1.659 176.170 174.600 -0.148 0.000 1.006 376 S CA 0.951 59.184 58.200 0.054 0.000 0.957 376 S CB -1.210 62.067 63.200 0.129 0.000 0.773 376 S HN 0.368 nan 8.310 nan 0.000 0.507 377 F N 1.629 121.580 119.950 0.002 0.000 2.776 377 F HA 0.361 4.888 4.527 -0.001 0.000 0.300 377 F C 2.164 177.926 175.800 -0.064 0.000 1.116 377 F CA 0.046 58.044 58.000 -0.004 0.000 1.375 377 F CB -0.151 38.874 39.000 0.041 0.000 1.109 377 F HN 0.272 nan 8.300 nan 0.000 0.585 378 E N 0.381 120.568 120.200 -0.021 0.000 2.086 378 E HA -0.208 4.142 4.350 -0.001 0.000 0.200 378 E C 0.681 177.236 176.600 -0.076 0.000 1.012 378 E CA 1.072 57.409 56.400 -0.104 0.000 0.812 378 E CB 0.020 29.515 29.700 -0.342 0.000 0.743 378 E HN 0.121 nan 8.360 nan 0.000 0.453 379 Q N 1.884 121.619 119.800 -0.109 0.000 2.323 379 Q HA 0.200 4.540 4.340 -0.001 0.000 0.257 379 Q C -2.189 173.794 176.000 -0.028 0.000 1.022 379 Q CA -1.583 54.178 55.803 -0.071 0.000 0.919 379 Q CB 0.964 29.648 28.738 -0.089 0.000 1.220 379 Q HN 0.238 nan 8.270 nan 0.000 0.427 380 P HA 0.141 nan 4.420 nan 0.000 0.279 380 P C -0.750 176.544 177.300 -0.010 0.000 1.239 380 P CA -0.305 62.804 63.100 0.014 0.000 0.789 380 P CB 0.925 32.638 31.700 0.022 0.000 0.933 381 D N -0.301 120.087 120.400 -0.020 0.000 2.720 381 D HA 0.382 5.022 4.640 -0.001 0.000 0.232 381 D C 1.567 177.825 176.300 -0.070 0.000 1.173 381 D CA -0.776 53.193 54.000 -0.052 0.000 1.082 381 D CB -0.433 40.322 40.800 -0.075 0.000 1.235 381 D HN 0.215 nan 8.370 nan 0.000 0.636 382 G N -1.235 107.496 108.800 -0.115 0.000 2.432 382 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.219 382 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.219 382 G C 0.435 175.178 174.900 -0.262 0.000 1.135 382 G CA 0.280 45.292 45.100 -0.148 0.000 0.767 382 G HN 0.266 nan 8.290 nan 0.000 0.550 383 R N 0.675 120.930 120.500 -0.409 0.000 2.664 383 R HA 0.575 4.914 4.340 -0.001 0.000 0.281 383 R C -0.588 175.559 176.300 -0.256 0.000 1.383 383 R CA -0.307 55.303 56.100 -0.817 0.000 1.563 383 R CB 0.935 30.320 30.300 -1.525 0.000 1.131 383 R HN 0.159 nan 8.270 nan 0.000 0.599 384 A N 2.562 125.421 122.820 0.066 0.000 2.304 384 A HA 0.516 4.835 4.320 -0.001 0.000 0.301 384 A C -0.007 177.739 177.584 0.271 0.000 1.132 384 A CA -0.442 51.698 52.037 0.173 0.000 0.819 384 A CB 0.936 20.003 19.000 0.110 0.000 1.094 384 A HN 0.684 nan 8.150 nan 0.000 0.492 385 Q N 0.375 120.303 119.800 0.213 0.000 2.472 385 Q HA 0.651 4.991 4.340 -0.001 0.000 0.281 385 Q C -1.731 174.191 176.000 -0.130 0.000 0.997 385 Q CA -0.925 54.893 55.803 0.025 0.000 0.828 385 Q CB 1.466 30.182 28.738 -0.036 0.000 1.443 385 Q HN 0.550 nan 8.270 nan 0.000 0.390 386 M N 2.085 121.565 119.600 -0.201 0.000 1.999 386 M HA 0.476 4.956 4.480 -0.001 0.000 0.299 386 M C -2.770 173.358 176.300 -0.287 0.000 0.900 386 M CA -2.145 53.040 55.300 -0.192 0.000 0.904 386 M CB 1.428 33.994 32.600 -0.057 0.000 1.477 386 M HN 0.400 nan 8.290 nan 0.000 0.403 387 P HA 0.175 nan 4.420 nan 0.000 0.265 387 P C -0.995 176.250 177.300 -0.092 0.000 1.187 387 P CA 0.253 63.056 63.100 -0.495 0.000 0.766 387 P CB 0.453 31.820 31.700 -0.554 0.000 0.820 388 T N 1.851 116.352 114.554 -0.089 0.000 2.841 388 T HA 0.344 4.693 4.350 -0.001 0.000 0.285 388 T C -0.289 174.562 174.700 0.251 0.000 0.991 388 T CA -0.504 61.643 62.100 0.078 0.000 0.966 388 T CB 0.808 69.653 68.868 -0.037 0.000 0.962 388 T HN 0.123 nan 8.240 nan 0.000 0.438 389 T N 4.459 119.156 114.554 0.238 0.000 2.780 389 T HA 0.359 4.709 4.350 -0.001 0.000 0.294 389 T C -0.059 174.709 174.700 0.112 0.000 0.949 389 T CA -0.550 61.663 62.100 0.188 0.000 1.074 389 T CB 0.532 69.448 68.868 0.079 0.000 0.910 389 T HN 0.483 nan 8.240 nan 0.000 0.501 390 E N 1.831 122.097 120.200 0.110 0.000 2.312 390 E HA 0.362 4.711 4.350 -0.001 0.000 0.267 390 E C -0.214 176.421 176.600 0.057 0.000 0.894 390 E CA -1.069 55.366 56.400 0.058 0.000 0.773 390 E CB 1.574 31.291 29.700 0.029 0.000 1.241 390 E HN 0.472 nan 8.360 nan 0.000 0.432 391 R N 0.638 121.153 120.500 0.024 0.000 3.038 391 R HA -0.163 4.177 4.340 -0.001 0.000 0.242 391 R C -0.808 175.525 176.300 0.054 0.000 0.866 391 R CA 0.050 56.156 56.100 0.010 0.000 0.601 391 R CB -1.386 28.887 30.300 -0.045 0.000 1.107 391 R HN 0.227 nan 8.270 nan 0.000 0.492 392 V N 1.585 121.536 119.914 0.061 0.000 2.432 392 V HA 0.135 4.255 4.120 -0.001 0.000 0.271 392 V C 1.360 177.493 176.094 0.065 0.000 1.046 392 V CA 0.611 62.959 62.300 0.080 0.000 0.945 392 V CB 1.533 33.391 31.823 0.057 0.000 0.992 392 V HN 0.534 nan 8.190 nan 0.000 0.471 393 T N 1.854 116.465 114.554 0.096 0.000 3.288 393 T HA 0.400 4.750 4.350 -0.001 0.000 0.293 393 T C 0.033 174.746 174.700 0.021 0.000 1.008 393 T CA -0.337 61.796 62.100 0.056 0.000 0.929 393 T CB -0.322 68.598 68.868 0.087 0.000 1.152 393 T HN 0.291 nan 8.240 nan 0.000 0.517 394 L N 2.949 124.183 121.223 0.019 0.000 2.462 394 L HA 0.245 4.585 4.340 -0.001 0.000 0.272 394 L C 1.900 178.758 176.870 -0.019 0.000 1.166 394 L CA -0.111 54.721 54.840 -0.013 0.000 0.880 394 L CB 0.547 42.600 42.059 -0.009 0.000 1.142 394 L HN 0.420 nan 8.230 nan 0.000 0.473 395 T N -0.361 114.177 114.554 -0.027 0.000 3.037 395 T HA 0.190 4.539 4.350 -0.001 0.000 0.251 395 T C 0.875 175.573 174.700 -0.003 0.000 1.079 395 T CA -0.045 62.042 62.100 -0.020 0.000 1.067 395 T CB 0.289 69.142 68.868 -0.025 0.000 0.948 395 T HN 0.509 nan 8.240 nan 0.000 0.496 396 R N -0.697 119.804 120.500 0.003 0.000 2.905 396 R HA 0.674 5.014 4.340 -0.001 0.000 0.260 396 R C -1.001 175.320 176.300 0.036 0.000 1.086 396 R CA -0.930 55.188 56.100 0.030 0.000 0.978 396 R CB 1.128 31.456 30.300 0.048 0.000 1.215 396 R HN 0.115 nan 8.270 nan 0.000 0.480 397 C N 1.613 120.954 119.300 0.069 0.000 2.585 397 C HA 0.248 4.708 4.460 -0.001 0.000 0.406 397 C C -0.242 174.814 174.990 0.110 0.000 1.312 397 C CA -0.361 58.674 59.018 0.028 0.000 1.924 397 C CB -0.851 26.932 27.740 0.072 0.000 2.578 397 C HN 0.479 nan 8.230 nan 0.000 0.580 398 F N 4.760 124.585 119.950 -0.210 0.000 2.335 398 F HA 0.444 4.971 4.527 -0.001 0.000 0.365 398 F C -0.539 175.070 175.800 -0.319 0.000 1.122 398 F CA -1.427 56.473 58.000 -0.168 0.000 1.151 398 F CB -0.416 38.490 39.000 -0.156 0.000 1.282 398 F HN 0.581 nan 8.300 nan 0.000 0.513 399 Y N 5.734 125.928 120.300 -0.178 0.000 2.320 399 Y HA 0.214 4.764 4.550 -0.001 0.000 0.334 399 Y C 0.891 176.429 175.900 -0.604 0.000 1.055 399 Y CA -0.715 57.029 58.100 -0.593 0.000 1.143 399 Y CB 1.301 39.171 38.460 -0.983 0.000 1.193 399 Y HN 0.371 nan 8.280 nan 0.000 0.477 400 L N 2.914 123.838 121.223 -0.498 0.000 2.313 400 L HA 0.007 4.347 4.340 -0.001 0.000 0.214 400 L C 0.365 177.265 176.870 0.050 0.000 1.119 400 L CA 0.698 55.370 54.840 -0.279 0.000 0.809 400 L CB -1.170 40.723 42.059 -0.276 0.000 0.933 400 L HN 0.755 nan 8.230 nan 0.000 0.449 401 F N 0.206 120.185 119.950 0.047 0.000 2.829 401 F HA -0.193 4.334 4.527 -0.001 0.000 0.237 401 F C -1.514 174.354 175.800 0.113 0.000 1.017 401 F CA -0.779 57.259 58.000 0.062 0.000 0.882 401 F CB -1.929 37.094 39.000 0.038 0.000 0.795 401 F HN 0.179 nan 8.300 nan 0.000 0.848 402 P HA 0.222 nan 4.420 nan 0.000 0.265 402 P C 1.092 178.509 177.300 0.195 0.000 1.193 402 P CA 1.485 64.674 63.100 0.149 0.000 0.765 402 P CB 1.181 32.926 31.700 0.075 0.000 0.823 403 G N 1.285 110.156 108.800 0.117 0.000 2.217 403 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.246 403 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.246 403 G C 0.044 174.849 174.900 -0.158 0.000 0.990 403 G CA 0.119 45.223 45.100 0.007 0.000 0.627 403 G HN 0.697 nan 8.290 nan 0.000 0.522 404 H N 0.000 119.117 119.070 0.078 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.081 56.048 0.055 0.000 1.023 404 H CB 0.000 29.782 29.762 0.033 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496