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 1e6i_1_A DATA FIRST_RESID 329 DATA SEQUENCE RGPHDAAIQN ILTELQNHAA AWPFLQPVNK EEVPDYYDFI KEPMDLSTME DATA SEQUENCE IKLESNKYQK MEDFIYDARL VFNNCRMYNG ENTSYYKYAN RLEKFFNNKV DATA SEQUENCE KEIPEYSHLI D 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 329 R HA 0.000 nan 4.340 nan 0.000 0.208 329 R C 0.000 176.287 176.300 -0.021 0.000 0.893 329 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 329 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 330 G N 2.372 111.161 108.800 -0.019 0.000 2.368 330 G HA2 0.061 4.022 3.960 0.002 0.000 0.233 330 G HA3 0.061 4.022 3.960 0.002 0.000 0.233 330 G C -1.598 173.250 174.900 -0.086 0.000 1.267 330 G CA -0.655 44.422 45.100 -0.039 0.000 0.873 330 G HN 0.306 nan 8.290 nan 0.000 0.539 331 P HA -0.089 nan 4.420 nan 0.000 0.221 331 P C 0.893 177.985 177.300 -0.346 0.000 1.145 331 P CA 1.209 64.130 63.100 -0.299 0.000 0.795 331 P CB 0.215 31.646 31.700 -0.448 0.000 0.775 332 H N -2.924 116.196 119.070 0.083 0.000 2.893 332 H HA 0.171 4.729 4.556 0.003 0.000 0.270 332 H C 0.951 176.276 175.328 -0.004 0.000 1.095 332 H CA -0.121 55.974 56.048 0.079 0.000 1.186 332 H CB 0.019 29.805 29.762 0.040 0.000 1.562 332 H HN 0.086 nan 8.280 nan 0.000 0.536 333 D N 1.892 122.328 120.400 0.059 0.000 2.116 333 D HA -0.127 4.514 4.640 0.002 0.000 0.193 333 D C 2.223 178.524 176.300 0.002 0.000 0.998 333 D CA 1.590 55.604 54.000 0.023 0.000 0.836 333 D CB -0.040 40.770 40.800 0.016 0.000 0.951 333 D HN 0.359 nan 8.370 nan 0.000 0.449 334 A N 0.683 123.515 122.820 0.020 0.000 1.930 334 A HA 0.064 4.385 4.320 0.002 0.000 0.217 334 A C 2.277 179.871 177.584 0.016 0.000 1.175 334 A CA 2.016 54.064 52.037 0.019 0.000 0.627 334 A CB -0.623 18.394 19.000 0.028 0.000 0.815 334 A HN 0.235 nan 8.150 nan 0.000 0.443 335 A N 0.068 122.913 122.820 0.042 0.000 1.898 335 A HA -0.031 4.289 4.320 0.002 0.000 0.216 335 A C 2.108 179.638 177.584 -0.091 0.000 1.181 335 A CA 1.415 53.477 52.037 0.042 0.000 0.620 335 A CB -0.566 18.548 19.000 0.191 0.000 0.819 335 A HN 0.481 nan 8.150 nan 0.000 0.442 336 I N -0.824 119.620 120.570 -0.211 0.000 2.179 336 I HA -0.277 3.894 4.170 0.002 0.000 0.242 336 I C 2.780 178.705 176.117 -0.319 0.000 1.088 336 I CA 1.821 62.805 61.300 -0.527 0.000 1.357 336 I CB -0.382 37.206 38.000 -0.687 0.000 1.051 336 I HN 0.388 nan 8.210 nan 0.000 0.409 337 Q N 1.575 121.293 119.800 -0.136 0.000 2.096 337 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 337 Q C 1.919 177.928 176.000 0.015 0.000 0.982 337 Q CA 2.101 57.884 55.803 -0.033 0.000 0.850 337 Q CB -0.523 28.216 28.738 0.001 0.000 0.901 337 Q HN 0.465 nan 8.270 nan 0.000 0.422 338 N N -0.431 118.278 118.700 0.014 0.000 2.084 338 N HA -0.163 4.578 4.740 0.002 0.000 0.190 338 N C 1.816 177.382 175.510 0.093 0.000 1.030 338 N CA 1.676 54.758 53.050 0.054 0.000 0.849 338 N CB -0.133 38.381 38.487 0.045 0.000 1.012 338 N HN 0.392 nan 8.380 nan 0.000 0.423 339 I N 0.776 121.393 120.570 0.077 0.000 2.252 339 I HA -0.238 3.933 4.170 0.002 0.000 0.245 339 I C 2.433 178.728 176.117 0.296 0.000 1.102 339 I CA 0.518 61.920 61.300 0.170 0.000 1.385 339 I CB -0.225 37.891 38.000 0.193 0.000 1.064 339 I HN 0.177 nan 8.210 nan 0.000 0.414 340 L N 0.318 121.699 121.223 0.263 0.000 2.046 340 L HA -0.177 4.164 4.340 0.002 0.000 0.208 340 L C 2.470 179.484 176.870 0.240 0.000 1.077 340 L CA 2.096 57.125 54.840 0.314 0.000 0.747 340 L CB -0.949 41.260 42.059 0.251 0.000 0.896 340 L HN 0.152 nan 8.230 nan 0.000 0.432 341 T N -0.234 114.428 114.554 0.180 0.000 2.665 341 T HA -0.190 4.161 4.350 0.002 0.000 0.268 341 T C 1.722 176.542 174.700 0.200 0.000 1.035 341 T CA 1.756 63.952 62.100 0.160 0.000 1.151 341 T CB -0.249 68.692 68.868 0.120 0.000 0.862 341 T HN 0.449 nan 8.240 nan 0.000 0.438 342 E N 0.830 121.182 120.200 0.253 0.000 2.077 342 E HA -0.071 4.280 4.350 0.002 0.000 0.193 342 E C 2.384 179.235 176.600 0.419 0.000 0.989 342 E CA 0.849 57.460 56.400 0.352 0.000 0.800 342 E CB -0.397 29.588 29.700 0.475 0.000 0.746 342 E HN 0.461 nan 8.360 nan 0.000 0.452 343 L N 0.853 122.350 121.223 0.458 0.000 2.012 343 L HA -0.258 4.083 4.340 0.002 0.000 0.210 343 L C 2.664 179.700 176.870 0.276 0.000 1.073 343 L CA 1.476 56.563 54.840 0.411 0.000 0.748 343 L CB -0.441 41.835 42.059 0.362 0.000 0.891 343 L HN 0.129 nan 8.230 nan 0.000 0.431 344 Q N -0.568 119.370 119.800 0.230 0.000 2.170 344 Q HA -0.226 4.115 4.340 0.002 0.000 0.203 344 Q C 1.764 177.857 176.000 0.155 0.000 0.976 344 Q CA 1.642 57.553 55.803 0.179 0.000 0.858 344 Q CB -0.250 28.578 28.738 0.151 0.000 0.907 344 Q HN 0.432 nan 8.270 nan 0.000 0.433 345 N N 0.034 118.824 118.700 0.150 0.000 2.494 345 N HA -0.117 4.624 4.740 0.002 0.000 0.182 345 N C 0.173 175.720 175.510 0.063 0.000 1.076 345 N CA 0.165 53.274 53.050 0.098 0.000 0.908 345 N CB 0.144 38.685 38.487 0.091 0.000 0.967 345 N HN 0.201 nan 8.380 nan 0.000 0.449 346 H N -0.198 118.859 119.070 -0.021 0.000 2.790 346 H HA 0.140 4.698 4.556 0.002 0.000 0.358 346 H C 0.954 176.265 175.328 -0.029 0.000 1.103 346 H CA 0.608 56.576 56.048 -0.133 0.000 1.426 346 H CB 1.445 31.047 29.762 -0.266 0.000 1.424 346 H HN 0.247 nan 8.280 nan 0.000 0.599 347 A N 4.086 126.743 122.820 -0.271 0.000 1.978 347 A HA -0.112 4.209 4.320 0.002 0.000 0.220 347 A C 2.073 179.806 177.584 0.249 0.000 1.170 347 A CA 1.607 53.644 52.037 0.001 0.000 0.636 347 A CB -0.486 18.460 19.000 -0.090 0.000 0.810 347 A HN 0.719 nan 8.150 nan 0.000 0.448 348 A N -1.168 121.947 122.820 0.491 0.000 2.307 348 A HA 0.583 4.904 4.320 0.002 0.000 0.218 348 A C 1.899 179.534 177.584 0.085 0.000 1.228 348 A CA 0.935 53.174 52.037 0.336 0.000 0.857 348 A CB -0.466 18.808 19.000 0.457 0.000 0.897 348 A HN 0.806 nan 8.150 nan 0.000 0.495 349 A N 0.129 123.038 122.820 0.149 0.000 2.072 349 A HA 0.045 4.366 4.320 0.002 0.000 0.216 349 A C 1.886 179.454 177.584 -0.025 0.000 1.156 349 A CA 0.784 52.927 52.037 0.176 0.000 0.701 349 A CB -0.871 18.259 19.000 0.216 0.000 0.816 349 A HN 0.981 nan 8.150 nan 0.000 0.458 350 W N 1.096 122.308 121.300 -0.147 0.000 2.290 350 W HA -0.178 4.484 4.660 0.004 0.000 0.311 350 W C -1.533 174.803 176.519 -0.306 0.000 1.238 350 W CA 1.789 59.010 57.345 -0.207 0.000 1.255 350 W CB -2.321 27.012 29.460 -0.213 0.000 1.145 350 W HN 0.284 nan 8.180 nan 0.000 0.506 351 P HA -0.097 nan 4.420 nan 0.000 0.226 351 P C 0.830 177.663 177.300 -0.779 0.000 1.153 351 P CA 1.441 63.863 63.100 -1.131 0.000 0.777 351 P CB -0.576 30.090 31.700 -1.724 0.000 0.794 352 F N -2.433 117.413 119.950 -0.173 0.000 2.682 352 F HA 0.258 4.786 4.527 0.001 0.000 0.308 352 F C 1.744 177.514 175.800 -0.050 0.000 1.093 352 F CA -0.170 57.763 58.000 -0.112 0.000 1.244 352 F CB -0.915 38.022 39.000 -0.105 0.000 1.052 352 F HN -0.228 nan 8.300 nan 0.000 0.573 353 L N -0.526 120.751 121.223 0.090 0.000 2.201 353 L HA -0.043 4.298 4.340 0.002 0.000 0.212 353 L C 0.490 177.402 176.870 0.071 0.000 1.105 353 L CA 1.299 56.197 54.840 0.096 0.000 0.775 353 L CB -0.294 41.822 42.059 0.096 0.000 0.913 353 L HN 0.186 nan 8.230 nan 0.000 0.440 354 Q N -1.909 117.919 119.800 0.046 0.000 2.495 354 Q HA 0.400 4.740 4.340 0.002 0.000 0.287 354 Q C -2.477 173.531 176.000 0.013 0.000 1.078 354 Q CA -1.971 53.852 55.803 0.033 0.000 0.793 354 Q CB 2.028 30.782 28.738 0.026 0.000 1.459 354 Q HN -0.220 nan 8.270 nan 0.000 0.422 355 P HA -0.048 nan 4.420 nan 0.000 0.268 355 P C -0.823 176.458 177.300 -0.032 0.000 1.208 355 P CA -0.084 63.035 63.100 0.030 0.000 0.777 355 P CB 0.384 32.127 31.700 0.072 0.000 0.875 356 V N 3.326 123.160 119.914 -0.134 0.000 2.599 356 V HA -0.032 4.089 4.120 0.002 0.000 0.300 356 V C 1.070 177.120 176.094 -0.074 0.000 1.034 356 V CA 0.164 62.267 62.300 -0.327 0.000 1.115 356 V CB -0.192 31.000 31.823 -1.050 0.000 0.934 356 V HN 0.584 nan 8.190 nan 0.000 0.485 357 N N 4.341 122.995 118.700 -0.077 0.000 2.411 357 N HA 0.069 4.810 4.740 0.002 0.000 0.259 357 N C 0.963 176.502 175.510 0.049 0.000 1.103 357 N CA 0.022 53.078 53.050 0.011 0.000 0.954 357 N CB 0.876 39.359 38.487 -0.006 0.000 1.085 357 N HN 0.716 nan 8.380 nan 0.000 0.485 358 K N 3.252 123.740 120.400 0.145 0.000 2.209 358 K HA -0.090 4.231 4.320 0.002 0.000 0.204 358 K C 0.943 177.604 176.600 0.102 0.000 1.048 358 K CA 1.248 57.647 56.287 0.187 0.000 0.940 358 K CB 0.262 32.881 32.500 0.198 0.000 0.729 358 K HN 0.602 nan 8.250 nan 0.000 0.451 359 E N -0.029 120.209 120.200 0.064 0.000 2.208 359 E HA -0.123 4.228 4.350 0.002 0.000 0.193 359 E C 1.604 178.230 176.600 0.044 0.000 0.988 359 E CA 0.603 57.032 56.400 0.048 0.000 0.828 359 E CB 0.229 29.949 29.700 0.033 0.000 0.763 359 E HN 0.302 nan 8.360 nan 0.000 0.478 360 E N 0.192 120.412 120.200 0.033 0.000 2.318 360 E HA -0.002 4.349 4.350 0.002 0.000 0.193 360 E C 0.218 176.837 176.600 0.032 0.000 0.998 360 E CA 0.460 56.876 56.400 0.027 0.000 0.859 360 E CB 1.031 30.737 29.700 0.010 0.000 0.812 360 E HN -0.002 nan 8.360 nan 0.000 0.492 361 V N 2.284 122.214 119.914 0.027 0.000 2.462 361 V HA 0.121 4.242 4.120 0.002 0.000 0.257 361 V C -2.088 174.072 176.094 0.111 0.000 0.944 361 V CA -0.952 61.376 62.300 0.047 0.000 0.903 361 V CB 1.387 33.158 31.823 -0.086 0.000 1.128 361 V HN -0.094 nan 8.190 nan 0.000 0.486 362 P HA -0.178 nan 4.420 nan 0.000 0.217 362 P C 1.019 178.423 177.300 0.174 0.000 1.148 362 P CA 1.707 64.891 63.100 0.140 0.000 0.828 362 P CB 0.215 31.982 31.700 0.112 0.000 0.783 363 D N -2.893 117.643 120.400 0.228 0.000 2.349 363 D HA -0.102 4.539 4.640 0.002 0.000 0.214 363 D C 1.690 178.168 176.300 0.297 0.000 1.063 363 D CA -0.299 53.854 54.000 0.256 0.000 0.847 363 D CB -1.263 39.765 40.800 0.380 0.000 0.933 363 D HN 0.131 nan 8.370 nan 0.000 0.513 364 Y N 1.110 121.428 120.300 0.030 0.000 2.069 364 Y HA -0.317 4.234 4.550 0.001 0.000 0.278 364 Y C 1.181 176.908 175.900 -0.289 0.000 1.175 364 Y CA 1.912 59.817 58.100 -0.325 0.000 1.134 364 Y CB -0.412 37.616 38.460 -0.721 0.000 0.965 364 Y HN -0.051 nan 8.280 nan 0.000 0.498 365 Y N -0.047 120.281 120.300 0.047 0.000 2.583 365 Y HA -0.073 4.479 4.550 0.003 0.000 0.293 365 Y C 1.907 177.742 175.900 -0.108 0.000 1.157 365 Y CA 0.737 58.813 58.100 -0.040 0.000 1.315 365 Y CB -0.334 38.148 38.460 0.038 0.000 1.021 365 Y HN 0.181 nan 8.280 nan 0.000 0.536 366 D N -0.768 119.588 120.400 -0.073 0.000 2.224 366 D HA -0.104 4.537 4.640 0.002 0.000 0.205 366 D C 1.355 177.375 176.300 -0.468 0.000 0.965 366 D CA 1.358 55.169 54.000 -0.315 0.000 0.852 366 D CB -0.141 40.330 40.800 -0.548 0.000 0.947 366 D HN 0.309 nan 8.370 nan 0.000 0.494 367 F N -0.042 119.863 119.950 -0.075 0.000 2.500 367 F HA 0.185 4.715 4.527 0.004 0.000 0.285 367 F C 0.997 176.696 175.800 -0.168 0.000 1.088 367 F CA -0.173 57.776 58.000 -0.085 0.000 1.432 367 F CB 0.461 39.456 39.000 -0.009 0.000 1.131 367 F HN -0.218 nan 8.300 nan 0.000 0.582 368 I N 2.103 122.562 120.570 -0.184 0.000 2.291 368 I HA 0.168 4.339 4.170 0.002 0.000 0.290 368 I C 0.735 176.796 176.117 -0.094 0.000 1.050 368 I CA -0.191 60.950 61.300 -0.266 0.000 1.245 368 I CB 1.157 38.708 38.000 -0.747 0.000 1.405 368 I HN 0.032 nan 8.210 nan 0.000 0.478 369 K N 4.028 124.417 120.400 -0.019 0.000 2.356 369 K HA 0.132 4.453 4.320 0.002 0.000 0.195 369 K C 0.233 176.865 176.600 0.053 0.000 1.037 369 K CA 0.563 56.867 56.287 0.029 0.000 1.014 369 K CB 0.427 32.939 32.500 0.021 0.000 0.815 369 K HN 0.525 nan 8.250 nan 0.000 0.507 370 E N 1.935 122.161 120.200 0.043 0.000 3.167 370 E HA 0.164 4.515 4.350 0.002 0.000 0.212 370 E C -2.485 174.151 176.600 0.059 0.000 1.143 370 E CA -1.693 54.745 56.400 0.063 0.000 1.002 370 E CB 1.271 31.015 29.700 0.073 0.000 1.315 370 E HN 0.054 nan 8.360 nan 0.000 0.422 371 P HA 0.133 nan 4.420 nan 0.000 0.272 371 P C -0.514 176.846 177.300 0.100 0.000 1.230 371 P CA -0.336 62.862 63.100 0.163 0.000 0.788 371 P CB 0.934 32.861 31.700 0.378 0.000 0.949 372 M N 1.638 121.276 119.600 0.064 0.000 2.603 372 M HA 0.409 4.890 4.480 0.002 0.000 0.275 372 M C -2.201 174.094 176.300 -0.007 0.000 1.226 372 M CA -0.380 54.923 55.300 0.004 0.000 0.870 372 M CB 2.140 34.690 32.600 -0.084 0.000 1.716 372 M HN 0.592 nan 8.290 nan 0.000 0.482 373 D N 2.125 122.520 120.400 -0.008 0.000 2.671 373 D HA 0.249 4.890 4.640 0.002 0.000 0.273 373 D C -0.465 175.847 176.300 0.019 0.000 1.264 373 D CA -0.544 53.465 54.000 0.015 0.000 0.788 373 D CB 0.628 41.457 40.800 0.048 0.000 1.324 373 D HN 0.701 nan 8.370 nan 0.000 0.424 374 L N 0.533 121.787 121.223 0.051 0.000 2.376 374 L HA -0.094 4.247 4.340 0.002 0.000 0.219 374 L C 2.515 179.443 176.870 0.096 0.000 1.133 374 L CA 1.448 56.333 54.840 0.074 0.000 0.816 374 L CB -0.446 41.675 42.059 0.104 0.000 0.933 374 L HN 0.511 nan 8.230 nan 0.000 0.449 375 S N -1.827 113.920 115.700 0.079 0.000 2.406 375 S HA -0.114 4.357 4.470 0.002 0.000 0.224 375 S C 1.934 176.576 174.600 0.070 0.000 1.030 375 S CA 1.115 59.358 58.200 0.073 0.000 0.958 375 S CB -0.414 62.819 63.200 0.057 0.000 0.811 375 S HN 0.268 nan 8.310 nan 0.000 0.489 376 T N 2.683 117.276 114.554 0.065 0.000 2.746 376 T HA 0.059 4.410 4.350 0.002 0.000 0.267 376 T C 1.816 176.573 174.700 0.096 0.000 1.039 376 T CA 1.762 63.899 62.100 0.061 0.000 1.142 376 T CB -0.439 68.462 68.868 0.054 0.000 0.866 376 T HN 0.384 nan 8.240 nan 0.000 0.444 377 M N 0.824 120.513 119.600 0.147 0.000 2.117 377 M HA -0.099 4.382 4.480 0.002 0.000 0.262 377 M C 2.419 178.900 176.300 0.300 0.000 1.065 377 M CA 1.512 56.993 55.300 0.302 0.000 1.114 377 M CB -0.332 32.448 32.600 0.299 0.000 1.361 377 M HN 0.279 nan 8.290 nan 0.000 0.408 378 E N 0.885 121.202 120.200 0.195 0.000 2.077 378 E HA -0.213 4.138 4.350 0.002 0.000 0.193 378 E C 1.856 178.505 176.600 0.083 0.000 0.989 378 E CA 1.215 57.702 56.400 0.146 0.000 0.800 378 E CB 0.128 29.894 29.700 0.110 0.000 0.746 378 E HN 0.369 nan 8.360 nan 0.000 0.452 379 I N 1.313 121.915 120.570 0.054 0.000 2.252 379 I HA -0.212 3.959 4.170 0.002 0.000 0.245 379 I C 2.239 178.329 176.117 -0.045 0.000 1.102 379 I CA 1.286 62.591 61.300 0.009 0.000 1.385 379 I CB -0.860 37.144 38.000 0.007 0.000 1.064 379 I HN 0.139 nan 8.210 nan 0.000 0.414 380 K N 0.382 120.728 120.400 -0.089 0.000 2.057 380 K HA -0.210 4.111 4.320 0.002 0.000 0.207 380 K C 2.070 178.453 176.600 -0.362 0.000 1.049 380 K CA 1.179 57.288 56.287 -0.296 0.000 0.931 380 K CB -0.380 31.827 32.500 -0.488 0.000 0.714 380 K HN 0.117 nan 8.250 nan 0.000 0.440 381 L N 2.042 123.170 121.223 -0.158 0.000 2.012 381 L HA -0.194 4.147 4.340 0.002 0.000 0.210 381 L C 1.752 178.611 176.870 -0.018 0.000 1.073 381 L CA 1.880 56.730 54.840 0.016 0.000 0.748 381 L CB -0.366 41.800 42.059 0.177 0.000 0.891 381 L HN 0.138 nan 8.230 nan 0.000 0.431 382 E N -0.962 119.232 120.200 -0.010 0.000 2.204 382 E HA -0.111 4.239 4.350 0.002 0.000 0.194 382 E C 1.650 178.234 176.600 -0.027 0.000 0.989 382 E CA 1.088 57.484 56.400 -0.007 0.000 0.824 382 E CB -0.043 29.660 29.700 0.005 0.000 0.756 382 E HN 0.466 nan 8.360 nan 0.000 0.477 383 S N 0.747 116.414 115.700 -0.056 0.000 2.634 383 S HA 0.036 4.507 4.470 0.002 0.000 0.221 383 S C 0.224 174.782 174.600 -0.070 0.000 0.952 383 S CA -0.122 58.042 58.200 -0.060 0.000 0.930 383 S CB 0.008 63.166 63.200 -0.071 0.000 0.780 383 S HN 0.290 nan 8.310 nan 0.000 0.498 384 N N 1.093 119.753 118.700 -0.067 0.000 2.747 384 N HA -0.137 4.604 4.740 0.002 0.000 0.249 384 N C 0.518 175.985 175.510 -0.071 0.000 1.107 384 N CA 0.598 53.620 53.050 -0.047 0.000 0.707 384 N CB -0.662 37.810 38.487 -0.024 0.000 1.054 384 N HN 0.206 nan 8.380 nan 0.000 0.555 385 K N -0.769 119.524 120.400 -0.179 0.000 2.426 385 K HA 0.062 4.383 4.320 0.002 0.000 0.193 385 K C -0.155 176.352 176.600 -0.156 0.000 1.028 385 K CA 0.590 56.742 56.287 -0.225 0.000 1.047 385 K CB 0.223 32.506 32.500 -0.361 0.000 0.821 385 K HN 0.361 nan 8.250 nan 0.000 0.513 386 Y N 2.652 122.981 120.300 0.047 0.000 2.850 386 Y HA 0.134 4.686 4.550 0.002 0.000 0.360 386 Y C 1.679 177.629 175.900 0.083 0.000 1.174 386 Y CA -1.110 57.029 58.100 0.064 0.000 1.373 386 Y CB -0.055 38.432 38.460 0.045 0.000 1.487 386 Y HN 0.108 nan 8.280 nan 0.000 0.553 387 Q N 0.064 119.998 119.800 0.223 0.000 2.123 387 Q HA -0.027 4.314 4.340 0.002 0.000 0.199 387 Q C -0.261 175.911 176.000 0.287 0.000 0.966 387 Q CA 1.037 56.956 55.803 0.195 0.000 0.845 387 Q CB 0.190 29.002 28.738 0.124 0.000 0.907 387 Q HN 0.310 nan 8.270 nan 0.000 0.439 388 K N 0.424 120.960 120.400 0.226 0.000 2.274 388 K HA 0.212 4.533 4.320 0.002 0.000 0.262 388 K C 0.200 176.809 176.600 0.016 0.000 0.961 388 K CA -0.434 55.941 56.287 0.147 0.000 0.833 388 K CB 1.493 34.053 32.500 0.101 0.000 1.102 388 K HN -0.047 nan 8.250 nan 0.000 0.436 389 M N 2.402 121.836 119.600 -0.278 0.000 2.144 389 M HA -0.183 4.298 4.480 0.002 0.000 0.260 389 M C 1.083 177.301 176.300 -0.136 0.000 1.067 389 M CA 1.999 57.081 55.300 -0.364 0.000 1.095 389 M CB -0.240 31.930 32.600 -0.716 0.000 1.365 389 M HN 0.638 nan 8.290 nan 0.000 0.406 390 E N 0.436 120.591 120.200 -0.074 0.000 2.147 390 E HA -0.218 4.133 4.350 0.002 0.000 0.199 390 E C 1.704 178.329 176.600 0.041 0.000 1.005 390 E CA 1.770 58.167 56.400 -0.006 0.000 0.810 390 E CB -0.397 29.314 29.700 0.018 0.000 0.736 390 E HN 0.584 nan 8.360 nan 0.000 0.460 391 D N -0.676 119.765 120.400 0.067 0.000 2.144 391 D HA -0.135 4.506 4.640 0.002 0.000 0.200 391 D C 1.630 177.985 176.300 0.092 0.000 0.978 391 D CA 0.629 54.713 54.000 0.139 0.000 0.833 391 D CB -0.233 40.719 40.800 0.254 0.000 0.961 391 D HN 0.164 nan 8.370 nan 0.000 0.470 392 F N 1.360 121.091 119.950 -0.365 0.000 2.163 392 F HA -0.021 4.508 4.527 0.004 0.000 0.297 392 F C 2.119 177.741 175.800 -0.298 0.000 1.094 392 F CA 0.789 58.347 58.000 -0.736 0.000 1.290 392 F CB -0.298 38.202 39.000 -0.834 0.000 1.017 392 F HN -0.168 nan 8.300 nan 0.000 0.483 393 I N -0.895 119.572 120.570 -0.171 0.000 2.226 393 I HA -0.321 3.850 4.170 0.002 0.000 0.245 393 I C 2.249 178.240 176.117 -0.209 0.000 1.100 393 I CA 1.503 62.720 61.300 -0.138 0.000 1.374 393 I CB -0.663 37.361 38.000 0.039 0.000 1.057 393 I HN 0.200 nan 8.210 nan 0.000 0.413 394 Y N 1.950 122.131 120.300 -0.198 0.000 2.165 394 Y HA -0.343 4.209 4.550 0.003 0.000 0.286 394 Y C 2.173 177.918 175.900 -0.258 0.000 1.155 394 Y CA 1.993 59.991 58.100 -0.171 0.000 1.164 394 Y CB -0.209 38.202 38.460 -0.082 0.000 0.978 394 Y HN 0.199 nan 8.280 nan 0.000 0.513 395 D N -0.183 120.138 120.400 -0.130 0.000 2.117 395 D HA -0.139 4.502 4.640 0.002 0.000 0.198 395 D C 2.310 178.261 176.300 -0.581 0.000 0.982 395 D CA 1.391 55.256 54.000 -0.226 0.000 0.828 395 D CB -0.657 40.125 40.800 -0.030 0.000 0.967 395 D HN 0.459 nan 8.370 nan 0.000 0.464 396 A N 0.963 123.261 122.820 -0.871 0.000 1.908 396 A HA -0.220 4.101 4.320 0.002 0.000 0.218 396 A C 2.154 178.786 177.584 -1.587 0.000 1.181 396 A CA 1.493 52.711 52.037 -1.364 0.000 0.627 396 A CB -0.517 17.396 19.000 -1.812 0.000 0.818 396 A HN 0.137 nan 8.150 nan 0.000 0.445 397 R N -0.726 119.192 120.500 -0.971 0.000 2.148 397 R HA 0.038 4.379 4.340 0.002 0.000 0.227 397 R C 1.951 177.879 176.300 -0.621 0.000 1.103 397 R CA 1.016 56.720 56.100 -0.660 0.000 0.983 397 R CB -0.402 29.676 30.300 -0.370 0.000 0.874 397 R HN 0.525 nan 8.270 nan 0.000 0.451 398 L N -0.105 120.729 121.223 -0.647 0.000 2.056 398 L HA -0.167 4.174 4.340 0.002 0.000 0.207 398 L C 2.252 178.868 176.870 -0.424 0.000 1.078 398 L CA 0.986 55.549 54.840 -0.461 0.000 0.749 398 L CB -0.384 41.464 42.059 -0.351 0.000 0.901 398 L HN 0.030 nan 8.230 nan 0.000 0.433 399 V N -0.249 119.297 119.914 -0.614 0.000 2.287 399 V HA -0.303 3.818 4.120 0.002 0.000 0.248 399 V C 2.273 178.030 176.094 -0.562 0.000 1.053 399 V CA 2.001 63.940 62.300 -0.603 0.000 1.027 399 V CB -0.653 30.664 31.823 -0.843 0.000 0.646 399 V HN 0.221 nan 8.190 nan 0.000 0.447 400 F N 0.473 120.130 119.950 -0.488 0.000 2.128 400 F HA -0.004 4.524 4.527 0.003 0.000 0.295 400 F C 2.381 177.994 175.800 -0.311 0.000 1.100 400 F CA 0.802 58.529 58.000 -0.455 0.000 1.260 400 F CB -1.262 37.493 39.000 -0.408 0.000 1.009 400 F HN 0.150 nan 8.300 nan 0.000 0.476 401 N N 0.459 119.094 118.700 -0.108 0.000 2.216 401 N HA -0.135 4.606 4.740 0.002 0.000 0.183 401 N C 1.504 176.963 175.510 -0.085 0.000 1.017 401 N CA 0.896 53.880 53.050 -0.108 0.000 0.861 401 N CB -0.485 37.922 38.487 -0.132 0.000 0.986 401 N HN 0.234 nan 8.380 nan 0.000 0.428 402 N N 1.256 119.897 118.700 -0.098 0.000 2.104 402 N HA -0.132 4.609 4.740 0.002 0.000 0.190 402 N C 1.964 177.506 175.510 0.053 0.000 1.024 402 N CA 0.549 53.578 53.050 -0.035 0.000 0.853 402 N CB -0.827 37.644 38.487 -0.027 0.000 1.008 402 N HN 0.253 nan 8.380 nan 0.000 0.424 403 C N 1.414 120.750 119.300 0.060 0.000 2.429 403 C HA 0.024 4.485 4.460 0.002 0.000 0.277 403 C C 2.521 177.583 174.990 0.119 0.000 1.262 403 C CA 0.630 59.746 59.018 0.163 0.000 1.733 403 C CB -0.785 27.095 27.740 0.234 0.000 2.010 403 C HN 0.409 nan 8.230 nan 0.000 0.483 404 R N -0.227 120.243 120.500 -0.050 0.000 2.193 404 R HA -0.016 4.325 4.340 0.002 0.000 0.213 404 R C 2.263 178.627 176.300 0.108 0.000 1.055 404 R CA 1.182 57.192 56.100 -0.150 0.000 0.995 404 R CB -0.363 29.625 30.300 -0.519 0.000 0.893 404 R HN 0.652 nan 8.270 nan 0.000 0.459 405 M N -0.454 119.185 119.600 0.066 0.000 2.193 405 M HA -0.160 4.321 4.480 0.002 0.000 0.265 405 M C 1.800 178.136 176.300 0.061 0.000 1.071 405 M CA 1.629 56.964 55.300 0.058 0.000 1.140 405 M CB -0.025 32.589 32.600 0.023 0.000 1.369 405 M HN 0.093 nan 8.290 nan 0.000 0.423 406 Y N 1.140 121.425 120.300 -0.025 0.000 2.269 406 Y HA 0.099 4.650 4.550 0.002 0.000 0.294 406 Y C 0.469 176.359 175.900 -0.016 0.000 1.120 406 Y CA 0.719 58.777 58.100 -0.070 0.000 1.159 406 Y CB 0.234 38.682 38.460 -0.019 0.000 1.024 406 Y HN 0.187 nan 8.280 nan 0.000 0.532 407 N N 0.639 119.448 118.700 0.182 0.000 2.508 407 N HA 0.223 4.964 4.740 0.002 0.000 0.285 407 N C -0.118 175.490 175.510 0.162 0.000 1.144 407 N CA 0.245 53.401 53.050 0.176 0.000 0.978 407 N CB 1.233 39.937 38.487 0.362 0.000 1.180 407 N HN 0.301 nan 8.380 nan 0.000 0.484 408 G N 0.023 108.855 108.800 0.054 0.000 2.491 408 G HA2 -0.011 3.950 3.960 0.002 0.000 0.242 408 G HA3 -0.011 3.950 3.960 0.002 0.000 0.242 408 G C 1.047 175.836 174.900 -0.185 0.000 1.266 408 G CA -0.285 44.782 45.100 -0.056 0.000 0.844 408 G HN 0.706 nan 8.290 nan 0.000 0.571 409 E N 0.703 120.603 120.200 -0.501 0.000 2.333 409 E HA -0.142 4.209 4.350 0.002 0.000 0.198 409 E C 0.890 177.165 176.600 -0.542 0.000 1.007 409 E CA 0.861 56.597 56.400 -1.107 0.000 0.845 409 E CB 0.021 29.212 29.700 -0.849 0.000 0.766 409 E HN 0.396 nan 8.360 nan 0.000 0.507 410 N N 1.386 119.932 118.700 -0.257 0.000 2.336 410 N HA -0.005 4.736 4.740 0.002 0.000 0.189 410 N C 0.161 175.633 175.510 -0.064 0.000 1.113 410 N CA 0.839 53.809 53.050 -0.135 0.000 0.858 410 N CB 0.646 39.072 38.487 -0.101 0.000 0.970 410 N HN 0.339 nan 8.380 nan 0.000 0.471 411 T N -2.732 111.814 114.554 -0.013 0.000 2.899 411 T HA 0.283 4.634 4.350 0.002 0.000 0.284 411 T C 1.453 176.151 174.700 -0.004 0.000 1.004 411 T CA -0.519 61.605 62.100 0.041 0.000 1.043 411 T CB 1.629 70.605 68.868 0.180 0.000 1.013 411 T HN -0.174 nan 8.240 nan 0.000 0.518 412 S N 0.456 116.075 115.700 -0.134 0.000 2.383 412 S HA -0.081 4.390 4.470 0.002 0.000 0.229 412 S C 1.606 176.045 174.600 -0.268 0.000 1.030 412 S CA 1.161 59.171 58.200 -0.317 0.000 1.002 412 S CB -0.784 62.199 63.200 -0.363 0.000 0.829 412 S HN 0.759 nan 8.310 nan 0.000 0.467 413 Y N -0.168 120.217 120.300 0.142 0.000 2.165 413 Y HA -0.156 4.393 4.550 -0.000 0.000 0.286 413 Y C 2.243 178.290 175.900 0.245 0.000 1.155 413 Y CA 0.967 59.190 58.100 0.206 0.000 1.164 413 Y CB -0.910 37.636 38.460 0.145 0.000 0.978 413 Y HN 0.270 nan 8.280 nan 0.000 0.513 414 Y N 0.790 121.219 120.300 0.215 0.000 2.181 414 Y HA -0.252 4.294 4.550 -0.007 0.000 0.288 414 Y C 2.575 178.516 175.900 0.068 0.000 1.146 414 Y CA 1.860 60.041 58.100 0.136 0.000 1.164 414 Y CB -0.278 38.227 38.460 0.075 0.000 0.982 414 Y HN 0.016 nan 8.280 nan 0.000 0.515 415 K N -1.072 119.426 120.400 0.164 0.000 2.032 415 K HA -0.244 4.077 4.320 0.002 0.000 0.209 415 K C 1.872 178.467 176.600 -0.009 0.000 1.048 415 K CA 1.967 58.257 56.287 0.005 0.000 0.927 415 K CB -0.460 31.938 32.500 -0.170 0.000 0.712 415 K HN 0.295 nan 8.250 nan 0.000 0.441 416 Y N 0.345 120.692 120.300 0.078 0.000 2.145 416 Y HA -0.199 4.353 4.550 0.003 0.000 0.286 416 Y C 2.369 178.366 175.900 0.163 0.000 1.145 416 Y CA 1.227 59.389 58.100 0.103 0.000 1.148 416 Y CB -0.863 37.602 38.460 0.009 0.000 0.981 416 Y HN 0.166 nan 8.280 nan 0.000 0.507 417 A N 0.510 123.543 122.820 0.356 0.000 1.892 417 A HA -0.264 4.057 4.320 0.002 0.000 0.218 417 A C 2.158 179.641 177.584 -0.168 0.000 1.188 417 A CA 2.172 54.241 52.037 0.053 0.000 0.631 417 A CB -0.814 18.177 19.000 -0.015 0.000 0.822 417 A HN 0.462 nan 8.150 nan 0.000 0.447 418 N N -0.709 117.921 118.700 -0.117 0.000 2.084 418 N HA -0.154 4.587 4.740 0.002 0.000 0.190 418 N C 1.871 177.296 175.510 -0.141 0.000 1.030 418 N CA 1.584 54.544 53.050 -0.149 0.000 0.849 418 N CB -0.449 38.007 38.487 -0.052 0.000 1.012 418 N HN 0.455 nan 8.380 nan 0.000 0.423 419 R N 1.066 121.536 120.500 -0.049 0.000 2.073 419 R HA 0.010 4.351 4.340 0.002 0.000 0.234 419 R C 1.991 178.225 176.300 -0.109 0.000 1.134 419 R CA 0.904 56.998 56.100 -0.010 0.000 0.952 419 R CB -1.063 29.298 30.300 0.102 0.000 0.850 419 R HN 0.189 nan 8.270 nan 0.000 0.433 420 L N 0.984 122.102 121.223 -0.174 0.000 2.093 420 L HA -0.044 4.297 4.340 0.002 0.000 0.208 420 L C 2.139 178.740 176.870 -0.450 0.000 1.085 420 L CA 2.031 56.699 54.840 -0.287 0.000 0.755 420 L CB -0.652 41.335 42.059 -0.121 0.000 0.904 420 L HN 0.413 nan 8.230 nan 0.000 0.435 421 E N -0.596 119.084 120.200 -0.867 0.000 2.072 421 E HA -0.292 4.059 4.350 0.002 0.000 0.191 421 E C 2.265 178.635 176.600 -0.384 0.000 0.985 421 E CA 1.278 56.976 56.400 -1.170 0.000 0.801 421 E CB -0.096 28.873 29.700 -1.220 0.000 0.750 421 E HN 0.450 nan 8.360 nan 0.000 0.452 422 K N -0.205 120.058 120.400 -0.228 0.000 2.032 422 K HA -0.219 4.102 4.320 0.002 0.000 0.209 422 K C 2.025 178.620 176.600 -0.009 0.000 1.048 422 K CA 1.640 57.877 56.287 -0.083 0.000 0.927 422 K CB -0.368 32.114 32.500 -0.030 0.000 0.712 422 K HN 0.160 nan 8.250 nan 0.000 0.441 423 F N 0.779 120.656 119.950 -0.122 0.000 2.102 423 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 423 F C 1.896 177.690 175.800 -0.009 0.000 1.105 423 F CA 1.528 59.496 58.000 -0.054 0.000 1.239 423 F CB -0.658 38.259 39.000 -0.138 0.000 0.991 423 F HN 0.104 nan 8.300 nan 0.000 0.474 424 F N 1.714 121.533 119.950 -0.218 0.000 2.095 424 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 424 F C 2.249 177.920 175.800 -0.216 0.000 1.104 424 F CA 2.221 60.094 58.000 -0.211 0.000 1.232 424 F CB -0.938 38.058 39.000 -0.007 0.000 0.987 424 F HN -0.036 nan 8.300 nan 0.000 0.475 425 N N 0.911 119.522 118.700 -0.148 0.000 2.069 425 N HA -0.211 4.530 4.740 0.002 0.000 0.191 425 N C 1.550 176.904 175.510 -0.260 0.000 1.031 425 N CA 1.531 54.461 53.050 -0.200 0.000 0.852 425 N CB -0.836 37.604 38.487 -0.079 0.000 1.018 425 N HN 0.354 nan 8.380 nan 0.000 0.423 426 N N 1.086 119.646 118.700 -0.234 0.000 2.084 426 N HA -0.094 4.647 4.740 0.002 0.000 0.190 426 N C 1.532 176.875 175.510 -0.278 0.000 1.030 426 N CA 0.851 53.776 53.050 -0.208 0.000 0.849 426 N CB -0.144 38.253 38.487 -0.149 0.000 1.012 426 N HN 0.201 nan 8.380 nan 0.000 0.423 427 K N 0.724 120.854 120.400 -0.450 0.000 2.097 427 K HA -0.010 4.311 4.320 0.002 0.000 0.206 427 K C 2.054 178.465 176.600 -0.315 0.000 1.049 427 K CA 0.538 56.573 56.287 -0.419 0.000 0.933 427 K CB -0.541 31.609 32.500 -0.582 0.000 0.717 427 K HN 0.074 nan 8.250 nan 0.000 0.442 428 V N 1.038 120.695 119.914 -0.429 0.000 2.407 428 V HA -0.112 4.008 4.120 0.002 0.000 0.245 428 V C 2.394 178.397 176.094 -0.152 0.000 1.041 428 V CA 1.262 63.370 62.300 -0.319 0.000 1.040 428 V CB -0.316 31.195 31.823 -0.520 0.000 0.671 428 V HN 0.275 nan 8.190 nan 0.000 0.455 429 K N 0.544 120.841 120.400 -0.171 0.000 2.209 429 K HA -0.214 4.107 4.320 0.002 0.000 0.204 429 K C 2.038 178.603 176.600 -0.057 0.000 1.048 429 K CA 1.594 57.827 56.287 -0.091 0.000 0.940 429 K CB -0.025 32.421 32.500 -0.089 0.000 0.729 429 K HN 0.780 nan 8.250 nan 0.000 0.451 430 E N 0.106 120.262 120.200 -0.072 0.000 2.482 430 E HA -0.058 4.293 4.350 0.002 0.000 0.196 430 E C -0.023 176.562 176.600 -0.024 0.000 1.047 430 E CA 0.219 56.592 56.400 -0.046 0.000 0.869 430 E CB 0.018 29.685 29.700 -0.055 0.000 0.836 430 E HN 0.222 nan 8.360 nan 0.000 0.520 431 I N 2.419 122.986 120.570 -0.006 0.000 2.297 431 I HA 0.147 4.318 4.170 0.002 0.000 0.291 431 I C -1.791 174.308 176.117 -0.029 0.000 1.033 431 I CA -2.586 58.718 61.300 0.007 0.000 1.253 431 I CB 1.517 39.580 38.000 0.105 0.000 1.396 431 I HN -0.168 nan 8.210 nan 0.000 0.476 432 P HA -0.200 nan 4.420 nan 0.000 0.216 432 P C 1.085 178.341 177.300 -0.074 0.000 1.150 432 P CA 1.315 64.388 63.100 -0.046 0.000 0.843 432 P CB 0.265 31.937 31.700 -0.046 0.000 0.787 433 E N -2.181 117.895 120.200 -0.207 0.000 2.265 433 E HA -0.165 4.186 4.350 0.002 0.000 0.196 433 E C 0.870 177.320 176.600 -0.250 0.000 0.996 433 E CA 1.123 57.331 56.400 -0.320 0.000 0.832 433 E CB -0.593 28.737 29.700 -0.616 0.000 0.756 433 E HN 0.474 nan 8.360 nan 0.000 0.491 434 Y N -1.132 119.203 120.300 0.058 0.000 2.481 434 Y HA 0.202 4.753 4.550 0.001 0.000 0.247 434 Y C 1.870 177.690 175.900 -0.134 0.000 1.151 434 Y CA 0.021 58.073 58.100 -0.079 0.000 1.238 434 Y CB -0.138 38.250 38.460 -0.120 0.000 1.179 434 Y HN 0.017 nan 8.280 nan 0.000 0.524 435 S N -0.278 115.472 115.700 0.083 0.000 2.399 435 S HA -0.253 4.218 4.470 0.002 0.000 0.231 435 S C 1.789 176.415 174.600 0.044 0.000 1.022 435 S CA 1.631 59.855 58.200 0.039 0.000 0.983 435 S CB -0.907 62.316 63.200 0.038 0.000 0.803 435 S HN 0.697 nan 8.310 nan 0.000 0.480 436 H N 1.556 120.640 119.070 0.024 0.000 2.521 436 H HA 0.145 4.702 4.556 0.002 0.000 0.286 436 H C 1.542 176.889 175.328 0.032 0.000 1.034 436 H CA 0.964 57.026 56.048 0.023 0.000 1.278 436 H CB -0.503 29.272 29.762 0.022 0.000 1.386 436 H HN 0.449 nan 8.280 nan 0.000 0.567 437 L N 0.792 121.806 121.223 -0.349 0.000 2.592 437 L HA 0.208 4.549 4.340 0.002 0.000 0.227 437 L C 0.009 176.821 176.870 -0.097 0.000 1.127 437 L CA 0.030 54.720 54.840 -0.250 0.000 0.884 437 L CB 0.341 42.208 42.059 -0.320 0.000 1.065 437 L HN 0.092 nan 8.230 nan 0.000 0.457 438 I N 0.505 121.033 120.570 -0.070 0.000 2.466 438 I HA 0.623 4.794 4.170 0.002 0.000 0.289 438 I C -0.179 175.926 176.117 -0.020 0.000 1.026 438 I CA -0.137 61.137 61.300 -0.042 0.000 1.078 438 I CB 1.034 38.989 38.000 -0.075 0.000 1.249 438 I HN 0.031 nan 8.210 nan 0.000 0.429 439 D N 0.000 120.395 120.400 -0.009 0.000 6.856 439 D HA 0.000 4.641 4.640 0.002 0.000 0.175 439 D CA 0.000 nan 54.000 nan 0.000 0.868 439 D CB 0.000 nan 40.800 nan 0.000 0.688 439 D HN 0.000 nan 8.370 nan 0.000 0.683