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 3emi_1_A DATA FIRST_RESID 313 DATA SEQUENCE TEVKIGAKTS VMKEKDGKLF TGKANKETNK VDGANATEDA DEGKGLVTAK DATA SEQUENCE DVIDAVNKTG WRIKTTDANG QNGDFATVAS GTNVTFASGN GTTATVTNGT DATA SEQUENCE DGITVKYDAK 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 313 T HA 0.000 nan 4.350 nan 0.000 0.228 313 T C 0.000 174.701 174.700 0.001 0.000 1.109 313 T CA 0.000 62.100 62.100 0.001 0.000 1.349 313 T CB 0.000 68.868 68.868 0.001 0.000 0.612 314 E N 1.286 121.486 120.200 0.001 0.000 2.438 314 E HA 0.372 4.723 4.350 0.000 0.000 0.261 314 E C -0.737 175.864 176.600 0.001 0.000 1.103 314 E CA -0.003 56.397 56.400 0.001 0.000 0.959 314 E CB 0.929 30.629 29.700 0.001 0.000 0.958 314 E HN 0.293 nan 8.360 nan 0.000 0.447 315 V N 1.878 121.793 119.914 0.001 0.000 2.370 315 V HA 0.302 4.423 4.120 0.000 0.000 0.279 315 V C 0.443 176.538 176.094 0.001 0.000 1.029 315 V CA -0.359 61.942 62.300 0.001 0.000 0.870 315 V CB 0.877 32.701 31.823 0.001 0.000 0.984 315 V HN 0.672 nan 8.190 nan 0.000 0.451 316 K N 5.769 126.170 120.400 0.001 0.000 2.258 316 K HA 0.702 5.022 4.320 0.000 0.000 0.284 316 K C -0.643 175.958 176.600 0.002 0.000 1.051 316 K CA -0.172 56.116 56.287 0.001 0.000 0.923 316 K CB 0.531 33.032 32.500 0.002 0.000 1.046 316 K HN 0.723 nan 8.250 nan 0.000 0.474 317 I N 2.929 123.500 120.570 0.002 0.000 2.420 317 I HA 0.300 4.470 4.170 0.000 0.000 0.282 317 I C 0.873 176.991 176.117 0.002 0.000 1.019 317 I CA -1.154 60.148 61.300 0.002 0.000 1.130 317 I CB 2.001 40.002 38.000 0.002 0.000 1.262 317 I HN 0.775 nan 8.210 nan 0.000 0.454 318 G N 4.811 113.612 108.800 0.002 0.000 2.380 318 G HA2 0.532 4.492 3.960 0.000 0.000 0.262 318 G HA3 0.532 4.492 3.960 0.000 0.000 0.262 318 G C -0.250 174.652 174.900 0.003 0.000 1.243 318 G CA -0.232 44.869 45.100 0.002 0.000 0.865 318 G HN 0.711 nan 8.290 nan 0.000 0.513 319 A N 2.036 124.857 122.820 0.003 0.000 2.287 319 A HA 0.802 5.122 4.320 0.000 0.000 0.317 319 A C 0.523 178.110 177.584 0.004 0.000 1.220 319 A CA -0.359 51.680 52.037 0.003 0.000 0.835 319 A CB 0.517 19.519 19.000 0.003 0.000 1.180 319 A HN 1.260 nan 8.150 nan 0.000 0.500 320 K N 1.304 121.706 120.400 0.004 0.000 2.401 320 K HA 0.524 4.844 4.320 0.000 0.000 0.278 320 K C 0.490 177.093 176.600 0.005 0.000 1.018 320 K CA 0.429 56.719 56.287 0.004 0.000 0.981 320 K CB -0.370 32.133 32.500 0.005 0.000 0.933 320 K HN 1.407 nan 8.250 nan 0.000 0.477 321 T N -1.430 113.127 114.554 0.006 0.000 2.943 321 T HA 0.668 5.018 4.350 0.000 0.000 0.284 321 T C 0.154 174.859 174.700 0.008 0.000 1.015 321 T CA -0.594 61.510 62.100 0.007 0.000 1.042 321 T CB 1.507 70.379 68.868 0.006 0.000 1.055 321 T HN 0.411 nan 8.240 nan 0.000 0.500 322 S N 0.267 115.972 115.700 0.009 0.000 2.568 322 S HA 0.632 5.102 4.470 0.000 0.000 0.302 322 S C -0.361 174.248 174.600 0.014 0.000 1.082 322 S CA -0.764 57.443 58.200 0.012 0.000 1.009 322 S CB 1.766 64.974 63.200 0.013 0.000 1.069 322 S HN 0.800 nan 8.310 nan 0.000 0.500 323 V N 3.384 123.309 119.914 0.018 0.000 2.904 323 V HA 0.537 4.657 4.120 0.000 0.000 0.305 323 V C -0.736 175.375 176.094 0.029 0.000 1.067 323 V CA -0.247 62.066 62.300 0.022 0.000 1.044 323 V CB 1.294 33.131 31.823 0.023 0.000 1.050 323 V HN 0.872 nan 8.190 nan 0.000 0.475 324 M N 6.239 125.857 119.600 0.031 0.000 2.190 324 M HA 0.507 4.987 4.480 0.000 0.000 0.312 324 M C -0.698 175.635 176.300 0.056 0.000 0.990 324 M CA -0.687 54.636 55.300 0.039 0.000 0.927 324 M CB 1.749 34.362 32.600 0.022 0.000 1.571 324 M HN 0.473 nan 8.290 nan 0.000 0.427 325 K N 2.162 122.618 120.400 0.094 0.000 2.095 325 K HA 0.517 4.837 4.320 0.000 0.000 0.252 325 K C -0.528 176.177 176.600 0.175 0.000 0.977 325 K CA -0.461 55.897 56.287 0.119 0.000 0.900 325 K CB 1.690 34.267 32.500 0.127 0.000 1.060 325 K HN 0.561 nan 8.250 nan 0.000 0.449 326 E N 1.801 122.098 120.200 0.162 0.000 2.293 326 E HA 0.300 4.650 4.350 0.000 0.000 0.270 326 E C -1.577 175.139 176.600 0.192 0.000 0.879 326 E CA -0.482 56.033 56.400 0.193 0.000 0.756 326 E CB 1.984 31.742 29.700 0.096 0.000 1.208 326 E HN 0.503 nan 8.360 nan 0.000 0.428 327 K N 3.630 124.199 120.400 0.283 0.000 2.615 327 K HA 0.229 4.549 4.320 0.000 0.000 0.249 327 K C -1.267 175.437 176.600 0.173 0.000 0.977 327 K CA -0.320 56.061 56.287 0.156 0.000 0.833 327 K CB 0.682 33.185 32.500 0.004 0.000 1.208 327 K HN 0.449 nan 8.250 nan 0.000 0.443 328 D N 3.298 123.747 120.400 0.083 0.000 2.772 328 D HA -0.182 4.458 4.640 0.000 0.000 0.233 328 D C 0.648 176.980 176.300 0.054 0.000 1.143 328 D CA 2.102 56.133 54.000 0.052 0.000 0.700 328 D CB -1.193 39.627 40.800 0.033 0.000 1.076 328 D HN 1.103 nan 8.370 nan 0.000 0.430 329 G N -0.836 107.999 108.800 0.058 0.000 2.175 329 G HA2 -0.343 3.618 3.960 0.000 0.000 0.244 329 G HA3 -0.343 3.618 3.960 0.000 0.000 0.244 329 G C 0.289 175.209 174.900 0.032 0.000 0.982 329 G CA 0.563 45.685 45.100 0.037 0.000 0.641 329 G HN 0.637 nan 8.290 nan 0.000 0.527 330 K N 0.157 120.588 120.400 0.052 0.000 2.318 330 K HA 0.779 5.099 4.320 0.000 0.000 0.249 330 K C 0.177 176.680 176.600 -0.162 0.000 0.942 330 K CA -1.002 55.235 56.287 -0.083 0.000 0.808 330 K CB 1.028 33.457 32.500 -0.118 0.000 1.189 330 K HN 0.109 nan 8.250 nan 0.000 0.428 331 L N 3.547 124.556 121.223 -0.357 0.000 2.360 331 L HA 0.553 4.894 4.340 0.000 0.000 0.271 331 L C -0.771 175.701 176.870 -0.663 0.000 1.057 331 L CA -0.730 53.941 54.840 -0.281 0.000 0.803 331 L CB 0.600 42.571 42.059 -0.147 0.000 1.207 331 L HN 0.584 nan 8.230 nan 0.000 0.445 332 F N -1.387 118.564 119.950 0.000 0.000 2.631 332 F HA 0.312 4.839 4.527 0.000 0.000 0.308 332 F C 0.487 176.287 175.800 -0.000 0.000 1.097 332 F CA -0.852 57.148 58.000 -0.001 0.000 0.952 332 F CB 1.929 40.928 39.000 -0.002 0.000 1.307 332 F HN 0.467 nan 8.300 nan 0.000 0.450 333 T N -1.409 113.254 114.554 0.183 0.000 2.748 333 T HA 0.298 4.648 4.350 0.000 0.000 0.304 333 T C 1.295 176.059 174.700 0.107 0.000 1.041 333 T CA -0.022 62.142 62.100 0.108 0.000 1.033 333 T CB 1.051 69.965 68.868 0.076 0.000 0.995 333 T HN 0.814 nan 8.240 nan 0.000 0.536 334 G N -0.024 108.814 108.800 0.064 0.000 2.418 334 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 334 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 334 G C 1.414 176.333 174.900 0.031 0.000 1.158 334 G CA 0.919 46.045 45.100 0.043 0.000 0.771 334 G HN 0.841 nan 8.290 nan 0.000 0.545 335 K N 0.475 120.896 120.400 0.034 0.000 2.057 335 K HA 0.092 4.413 4.320 0.000 0.000 0.206 335 K C 2.799 179.412 176.600 0.023 0.000 1.050 335 K CA 1.159 57.460 56.287 0.023 0.000 0.935 335 K CB -0.280 32.235 32.500 0.024 0.000 0.715 335 K HN 0.203 nan 8.250 nan 0.000 0.439 336 A N 1.434 124.287 122.820 0.055 0.000 1.898 336 A HA -0.192 4.128 4.320 0.000 0.000 0.216 336 A C 1.943 179.507 177.584 -0.034 0.000 1.181 336 A CA 1.656 53.731 52.037 0.063 0.000 0.620 336 A CB -0.826 18.288 19.000 0.189 0.000 0.819 336 A HN 0.511 nan 8.150 nan 0.000 0.442 337 N N -0.700 117.978 118.700 -0.036 0.000 2.166 337 N HA -0.219 4.521 4.740 0.000 0.000 0.186 337 N C 1.863 177.295 175.510 -0.130 0.000 1.019 337 N CA 1.689 54.641 53.050 -0.165 0.000 0.856 337 N CB -0.041 38.405 38.487 -0.067 0.000 0.993 337 N HN 0.387 nan 8.380 nan 0.000 0.426 338 K N 1.479 121.841 120.400 -0.063 0.000 2.031 338 K HA -0.049 4.271 4.320 0.000 0.000 0.205 338 K C 1.630 178.198 176.600 -0.054 0.000 1.049 338 K CA 1.462 57.719 56.287 -0.050 0.000 0.939 338 K CB -0.054 32.431 32.500 -0.025 0.000 0.717 338 K HN 0.230 nan 8.250 nan 0.000 0.438 339 E N -1.148 119.026 120.200 -0.043 0.000 2.140 339 E HA -0.021 4.329 4.350 0.000 0.000 0.191 339 E C 1.611 178.184 176.600 -0.045 0.000 0.973 339 E CA 1.287 57.666 56.400 -0.033 0.000 0.829 339 E CB 0.254 29.945 29.700 -0.014 0.000 0.781 339 E HN 0.282 nan 8.360 nan 0.000 0.466 340 T N 0.895 115.409 114.554 -0.066 0.000 2.983 340 T HA 0.025 4.375 4.350 0.000 0.000 0.250 340 T C 1.475 176.095 174.700 -0.133 0.000 1.037 340 T CA 0.480 62.533 62.100 -0.079 0.000 1.142 340 T CB 0.032 68.868 68.868 -0.054 0.000 0.876 340 T HN -0.006 nan 8.240 nan 0.000 0.455 341 N N 0.951 119.521 118.700 -0.216 0.000 2.422 341 N HA 0.045 4.785 4.740 0.000 0.000 0.181 341 N C 0.042 175.462 175.510 -0.151 0.000 1.080 341 N CA 0.289 53.191 53.050 -0.247 0.000 0.893 341 N CB 0.147 38.373 38.487 -0.435 0.000 0.973 341 N HN 0.179 nan 8.380 nan 0.000 0.456 342 K N -0.383 119.949 120.400 -0.113 0.000 3.129 342 K HA -0.113 4.207 4.320 0.000 0.000 0.273 342 K C -0.844 175.714 176.600 -0.070 0.000 1.123 342 K CA 0.242 56.484 56.287 -0.074 0.000 0.800 342 K CB -2.494 29.971 32.500 -0.058 0.000 1.238 342 K HN 0.024 nan 8.250 nan 0.000 0.492 343 V N 1.558 121.421 119.914 -0.084 0.000 2.370 343 V HA 0.161 4.281 4.120 0.000 0.000 0.283 343 V C 0.531 176.597 176.094 -0.046 0.000 1.023 343 V CA -0.852 61.409 62.300 -0.065 0.000 0.857 343 V CB 1.689 33.465 31.823 -0.078 0.000 0.985 343 V HN 0.079 nan 8.190 nan 0.000 0.443 344 D N 3.854 124.235 120.400 -0.032 0.000 2.458 344 D HA 0.303 4.943 4.640 0.000 0.000 0.243 344 D C 0.668 176.958 176.300 -0.016 0.000 1.146 344 D CA 0.672 54.659 54.000 -0.022 0.000 0.877 344 D CB 1.400 42.190 40.800 -0.016 0.000 1.176 344 D HN 0.699 nan 8.370 nan 0.000 0.461 345 G N 0.544 109.337 108.800 -0.012 0.000 2.588 345 G HA2 0.380 4.340 3.960 0.000 0.000 0.278 345 G HA3 0.380 4.340 3.960 0.000 0.000 0.278 345 G C 0.916 175.814 174.900 -0.003 0.000 1.307 345 G CA 0.020 45.117 45.100 -0.005 0.000 1.016 345 G HN 0.466 nan 8.290 nan 0.000 0.503 346 A N -0.532 122.288 122.820 0.001 0.000 2.066 346 A HA 0.228 4.548 4.320 0.000 0.000 0.218 346 A C 1.017 178.601 177.584 0.000 0.000 1.157 346 A CA 1.667 53.704 52.037 0.001 0.000 0.670 346 A CB -0.614 18.388 19.000 0.003 0.000 0.804 346 A HN 1.022 nan 8.150 nan 0.000 0.453 347 N N -4.934 113.766 118.700 0.000 0.000 3.356 347 N HA 0.424 5.164 4.740 0.000 0.000 0.246 347 N C 0.249 175.759 175.510 0.000 0.000 1.480 347 N CA 0.013 53.063 53.050 0.000 0.000 0.877 347 N CB 0.316 38.804 38.487 0.001 0.000 1.431 347 N HN 0.050 nan 8.380 nan 0.000 0.500 348 A N -0.629 122.192 122.820 0.000 0.000 2.019 348 A HA -0.042 4.278 4.320 0.000 0.000 0.219 348 A C 1.627 179.213 177.584 0.002 0.000 1.164 348 A CA 2.152 54.190 52.037 0.001 0.000 0.644 348 A CB -1.369 17.631 19.000 0.000 0.000 0.805 348 A HN 0.725 nan 8.150 nan 0.000 0.449 349 T N -0.001 114.555 114.554 0.003 0.000 2.737 349 T HA -0.121 4.229 4.350 0.000 0.000 0.265 349 T C 1.758 176.462 174.700 0.007 0.000 1.038 349 T CA 1.532 63.635 62.100 0.005 0.000 1.144 349 T CB -0.238 68.633 68.868 0.005 0.000 0.866 349 T HN 0.645 nan 8.240 nan 0.000 0.434 350 E N 1.022 121.226 120.200 0.007 0.000 2.077 350 E HA -0.162 4.189 4.350 0.000 0.000 0.193 350 E C 1.919 178.524 176.600 0.010 0.000 0.989 350 E CA 1.154 57.559 56.400 0.010 0.000 0.800 350 E CB -0.175 29.530 29.700 0.009 0.000 0.746 350 E HN 0.391 nan 8.360 nan 0.000 0.452 351 D N 0.052 120.455 120.400 0.005 0.000 2.263 351 D HA -0.090 4.550 4.640 0.000 0.000 0.208 351 D C 1.289 177.592 176.300 0.005 0.000 0.971 351 D CA 0.907 54.909 54.000 0.002 0.000 0.867 351 D CB 0.050 40.849 40.800 -0.002 0.000 0.929 351 D HN 0.158 nan 8.370 nan 0.000 0.492 352 A N -0.043 122.781 122.820 0.007 0.000 2.348 352 A HA 0.016 4.336 4.320 0.000 0.000 0.224 352 A C 0.691 178.282 177.584 0.012 0.000 1.227 352 A CA -0.289 51.753 52.037 0.008 0.000 0.885 352 A CB 0.309 19.313 19.000 0.006 0.000 0.933 352 A HN -0.092 nan 8.150 nan 0.000 0.506 353 D N 1.228 121.636 120.400 0.015 0.000 2.346 353 D HA 0.088 4.728 4.640 0.000 0.000 0.260 353 D C 0.361 176.674 176.300 0.023 0.000 1.252 353 D CA 0.245 54.256 54.000 0.017 0.000 0.895 353 D CB 0.587 41.398 40.800 0.019 0.000 1.097 353 D HN 0.451 nan 8.370 nan 0.000 0.489 354 E N 1.932 122.144 120.200 0.020 0.000 2.465 354 E HA 0.186 4.536 4.350 0.000 0.000 0.191 354 E C 1.139 177.751 176.600 0.021 0.000 1.053 354 E CA 0.064 56.477 56.400 0.022 0.000 0.869 354 E CB 0.333 30.043 29.700 0.017 0.000 0.977 354 E HN 0.738 nan 8.360 nan 0.000 0.483 355 G N 2.382 111.194 108.800 0.020 0.000 2.137 355 G HA2 -0.330 3.630 3.960 0.000 0.000 0.237 355 G HA3 -0.330 3.630 3.960 0.000 0.000 0.237 355 G C 0.772 175.679 174.900 0.011 0.000 1.002 355 G CA 0.416 45.526 45.100 0.016 0.000 0.702 355 G HN 0.237 nan 8.290 nan 0.000 0.515 356 K N 0.132 120.538 120.400 0.010 0.000 2.432 356 K HA 0.184 4.504 4.320 0.000 0.000 0.196 356 K C 1.874 178.477 176.600 0.006 0.000 1.038 356 K CA 0.433 56.724 56.287 0.007 0.000 0.986 356 K CB 0.198 32.703 32.500 0.007 0.000 0.782 356 K HN 0.455 nan 8.250 nan 0.000 0.485 357 G N 0.901 109.706 108.800 0.007 0.000 2.562 357 G HA2 0.326 4.286 3.960 0.000 0.000 0.275 357 G HA3 0.326 4.286 3.960 0.000 0.000 0.275 357 G C -0.099 174.805 174.900 0.006 0.000 1.196 357 G CA -0.664 44.440 45.100 0.006 0.000 0.908 357 G HN -0.007 nan 8.290 nan 0.000 0.524 358 L N -0.844 120.382 121.223 0.005 0.000 2.479 358 L HA 0.532 4.872 4.340 0.000 0.000 0.248 358 L C 0.626 177.499 176.870 0.005 0.000 1.205 358 L CA -0.598 54.245 54.840 0.004 0.000 0.817 358 L CB 1.092 43.153 42.059 0.004 0.000 1.162 358 L HN 0.439 nan 8.230 nan 0.000 0.486 359 V N -2.953 116.964 119.914 0.004 0.000 3.040 359 V HA 0.719 4.839 4.120 0.000 0.000 0.312 359 V C -0.195 175.902 176.094 0.004 0.000 1.115 359 V CA -0.620 61.683 62.300 0.005 0.000 0.998 359 V CB 1.700 33.526 31.823 0.005 0.000 1.042 359 V HN 0.849 nan 8.190 nan 0.000 0.433 360 T N -0.398 114.159 114.554 0.005 0.000 2.912 360 T HA 0.736 5.086 4.350 0.000 0.000 0.280 360 T C 1.322 176.025 174.700 0.004 0.000 0.989 360 T CA 0.051 62.154 62.100 0.004 0.000 0.995 360 T CB 1.505 70.376 68.868 0.005 0.000 1.077 360 T HN 1.663 nan 8.240 nan 0.000 0.531 361 A N 0.915 123.737 122.820 0.004 0.000 1.892 361 A HA -0.120 4.200 4.320 0.000 0.000 0.218 361 A C 2.299 179.886 177.584 0.005 0.000 1.188 361 A CA 2.199 54.238 52.037 0.004 0.000 0.631 361 A CB -1.072 17.930 19.000 0.004 0.000 0.822 361 A HN 0.999 nan 8.150 nan 0.000 0.447 362 K N -0.638 119.765 120.400 0.005 0.000 2.103 362 K HA -0.231 4.089 4.320 0.000 0.000 0.207 362 K C 1.348 177.952 176.600 0.007 0.000 1.048 362 K CA 1.792 58.083 56.287 0.006 0.000 0.930 362 K CB -0.297 32.206 32.500 0.005 0.000 0.716 362 K HN 0.398 nan 8.250 nan 0.000 0.444 363 D N 0.467 120.871 120.400 0.007 0.000 2.104 363 D HA -0.159 4.482 4.640 0.000 0.000 0.194 363 D C 2.005 178.309 176.300 0.008 0.000 0.994 363 D CA 1.334 55.339 54.000 0.008 0.000 0.830 363 D CB -0.296 40.509 40.800 0.008 0.000 0.959 363 D HN 0.074 nan 8.370 nan 0.000 0.452 364 V N 1.061 120.979 119.914 0.006 0.000 2.307 364 V HA -0.197 3.923 4.120 0.000 0.000 0.245 364 V C 2.558 178.655 176.094 0.006 0.000 1.045 364 V CA 1.001 63.304 62.300 0.005 0.000 1.024 364 V CB -0.383 31.442 31.823 0.003 0.000 0.651 364 V HN 0.156 nan 8.190 nan 0.000 0.449 365 I N 0.352 120.926 120.570 0.007 0.000 2.118 365 I HA -0.297 3.873 4.170 0.000 0.000 0.241 365 I C 2.314 178.436 176.117 0.009 0.000 1.070 365 I CA 1.922 63.227 61.300 0.008 0.000 1.327 365 I CB -0.497 37.508 38.000 0.007 0.000 1.034 365 I HN 0.327 nan 8.210 nan 0.000 0.405 366 D N 0.736 121.142 120.400 0.009 0.000 2.117 366 D HA -0.124 4.517 4.640 0.000 0.000 0.198 366 D C 2.242 178.549 176.300 0.012 0.000 0.982 366 D CA 1.588 55.594 54.000 0.010 0.000 0.828 366 D CB -0.279 40.527 40.800 0.010 0.000 0.967 366 D HN 0.368 nan 8.370 nan 0.000 0.464 367 A N 0.559 123.387 122.820 0.012 0.000 1.873 367 A HA -0.118 4.202 4.320 0.000 0.000 0.215 367 A C 2.513 180.103 177.584 0.010 0.000 1.186 367 A CA 1.168 53.212 52.037 0.013 0.000 0.616 367 A CB -0.771 18.235 19.000 0.010 0.000 0.823 367 A HN 0.137 nan 8.150 nan 0.000 0.442 368 V N 1.071 120.990 119.914 0.008 0.000 2.407 368 V HA -0.243 3.877 4.120 0.000 0.000 0.248 368 V C 2.164 178.267 176.094 0.015 0.000 1.055 368 V CA 2.093 64.398 62.300 0.010 0.000 1.049 368 V CB -0.998 30.831 31.823 0.010 0.000 0.662 368 V HN 0.537 nan 8.190 nan 0.000 0.455 369 N N 0.235 118.943 118.700 0.014 0.000 2.364 369 N HA -0.135 4.605 4.740 0.000 0.000 0.183 369 N C 1.728 177.245 175.510 0.013 0.000 1.022 369 N CA 1.084 54.143 53.050 0.015 0.000 0.883 369 N CB -0.234 38.260 38.487 0.012 0.000 0.965 369 N HN 0.528 nan 8.380 nan 0.000 0.438 370 K N -0.013 120.395 120.400 0.013 0.000 2.296 370 K HA 0.010 4.330 4.320 0.000 0.000 0.200 370 K C 0.771 177.380 176.600 0.015 0.000 1.048 370 K CA 0.421 56.716 56.287 0.013 0.000 0.966 370 K CB 0.048 32.560 32.500 0.020 0.000 0.754 370 K HN 0.282 nan 8.250 nan 0.000 0.466 371 T N -1.304 113.261 114.554 0.018 0.000 2.882 371 T HA 0.579 4.929 4.350 0.000 0.000 0.287 371 T C 0.476 175.199 174.700 0.039 0.000 1.014 371 T CA -0.316 61.798 62.100 0.023 0.000 1.049 371 T CB 1.721 70.599 68.868 0.017 0.000 1.001 371 T HN 0.240 nan 8.240 nan 0.000 0.525 372 G N 0.419 109.254 108.800 0.059 0.000 2.315 372 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 372 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 372 G C -1.226 173.771 174.900 0.161 0.000 1.300 372 G CA -0.638 44.528 45.100 0.111 0.000 0.843 372 G HN 0.984 nan 8.290 nan 0.000 0.527 373 W N -0.081 121.234 121.300 0.026 0.000 2.166 373 W HA 0.857 5.517 4.660 0.000 0.000 0.364 373 W C -0.435 176.113 176.519 0.049 0.000 1.344 373 W CA -0.903 56.460 57.345 0.030 0.000 1.471 373 W CB 0.238 29.724 29.460 0.043 0.000 1.220 373 W HN 0.344 nan 8.180 nan 0.000 0.666 374 R N 1.849 122.456 120.500 0.179 0.000 2.437 374 R HA 0.541 4.881 4.340 0.000 0.000 0.310 374 R C -0.862 175.609 176.300 0.286 0.000 0.955 374 R CA -1.115 55.030 56.100 0.076 0.000 0.851 374 R CB 2.200 32.469 30.300 -0.052 0.000 1.161 374 R HN 0.658 nan 8.270 nan 0.000 0.446 375 I N 2.344 123.002 120.570 0.147 0.000 2.404 375 I HA 0.240 4.410 4.170 0.000 0.000 0.293 375 I C -0.247 175.924 176.117 0.090 0.000 0.992 375 I CA -1.013 60.389 61.300 0.170 0.000 1.149 375 I CB 1.458 39.371 38.000 -0.144 0.000 1.315 375 I HN 0.305 nan 8.210 nan 0.000 0.446 376 K N 5.967 126.294 120.400 -0.122 0.000 2.383 376 K HA 0.205 4.525 4.320 0.000 0.000 0.286 376 K C -0.243 176.180 176.600 -0.295 0.000 1.051 376 K CA -0.131 55.774 56.287 -0.636 0.000 0.974 376 K CB 0.506 32.607 32.500 -0.665 0.000 0.968 376 K HN 0.655 nan 8.250 nan 0.000 0.475 377 T N 0.830 115.220 114.554 -0.273 0.000 2.927 377 T HA 0.536 4.886 4.350 0.000 0.000 0.281 377 T C -0.016 174.595 174.700 -0.148 0.000 0.998 377 T CA -0.693 61.310 62.100 -0.161 0.000 1.019 377 T CB 1.113 69.909 68.868 -0.120 0.000 1.061 377 T HN 0.629 nan 8.240 nan 0.000 0.518 378 T N -0.533 113.960 114.554 -0.102 0.000 2.912 378 T HA 0.606 4.957 4.350 0.000 0.000 0.288 378 T C -0.417 174.244 174.700 -0.064 0.000 1.030 378 T CA -0.888 61.162 62.100 -0.082 0.000 1.020 378 T CB 1.432 70.260 68.868 -0.066 0.000 1.056 378 T HN 0.843 nan 8.240 nan 0.000 0.480 379 D N 1.201 121.569 120.400 -0.054 0.000 2.469 379 D HA 0.465 5.105 4.640 0.000 0.000 0.278 379 D C 1.619 177.899 176.300 -0.034 0.000 1.231 379 D CA -0.470 53.504 54.000 -0.043 0.000 1.075 379 D CB -0.067 40.711 40.800 -0.038 0.000 1.121 379 D HN 0.616 nan 8.370 nan 0.000 0.571 380 A N -0.839 121.964 122.820 -0.028 0.000 2.121 380 A HA -0.132 4.188 4.320 0.000 0.000 0.218 380 A C 1.302 178.874 177.584 -0.021 0.000 1.154 380 A CA 1.120 53.144 52.037 -0.023 0.000 0.679 380 A CB -1.047 17.942 19.000 -0.019 0.000 0.795 380 A HN 0.637 nan 8.150 nan 0.000 0.458 381 N N -1.453 117.234 118.700 -0.022 0.000 2.203 381 N HA 0.350 5.090 4.740 0.000 0.000 0.207 381 N C 0.875 176.372 175.510 -0.022 0.000 1.130 381 N CA 0.434 53.473 53.050 -0.019 0.000 0.861 381 N CB 0.600 39.076 38.487 -0.018 0.000 1.005 381 N HN 0.476 nan 8.380 nan 0.000 0.507 382 G N 0.327 109.111 108.800 -0.027 0.000 2.162 382 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 382 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 382 G C 0.002 174.881 174.900 -0.035 0.000 0.976 382 G CA 0.017 45.099 45.100 -0.030 0.000 0.655 382 G HN 0.211 nan 8.290 nan 0.000 0.533 383 Q N 0.277 120.056 119.800 -0.035 0.000 2.256 383 Q HA 0.309 4.649 4.340 0.000 0.000 0.232 383 Q C 0.405 176.373 176.000 -0.052 0.000 0.965 383 Q CA -0.801 54.980 55.803 -0.037 0.000 0.908 383 Q CB 0.411 29.131 28.738 -0.030 0.000 1.209 383 Q HN 0.324 nan 8.270 nan 0.000 0.489 384 N N 0.407 119.072 118.700 -0.058 0.000 2.412 384 N HA 0.104 4.844 4.740 0.000 0.000 0.258 384 N C 0.129 175.587 175.510 -0.088 0.000 1.236 384 N CA 0.448 53.446 53.050 -0.087 0.000 0.882 384 N CB 0.547 38.983 38.487 -0.084 0.000 1.066 384 N HN 0.666 nan 8.380 nan 0.000 0.465 385 G N 0.998 109.726 108.800 -0.120 0.000 3.122 385 G HA2 0.280 4.240 3.960 0.000 0.000 0.180 385 G HA3 0.280 4.240 3.960 0.000 0.000 0.180 385 G C -0.621 174.197 174.900 -0.136 0.000 1.279 385 G CA -0.405 44.634 45.100 -0.101 0.000 0.987 385 G HN 0.374 nan 8.290 nan 0.000 0.589 386 D N -0.378 119.965 120.400 -0.094 0.000 2.354 386 D HA 0.387 5.027 4.640 0.000 0.000 0.247 386 D C -0.284 175.944 176.300 -0.120 0.000 1.138 386 D CA 0.035 54.003 54.000 -0.053 0.000 0.958 386 D CB 0.884 41.690 40.800 0.010 0.000 1.144 386 D HN 0.017 nan 8.370 nan 0.000 0.458 387 F N 0.253 120.193 119.950 -0.017 0.000 2.444 387 F HA 0.403 4.930 4.527 0.000 0.000 0.331 387 F C 0.942 176.711 175.800 -0.052 0.000 1.167 387 F CA -0.150 57.833 58.000 -0.028 0.000 1.262 387 F CB 0.666 39.660 39.000 -0.011 0.000 1.196 387 F HN 0.180 nan 8.300 nan 0.000 0.583 388 A N 0.945 123.831 122.820 0.109 0.000 2.401 388 A HA 0.640 4.960 4.320 0.000 0.000 0.310 388 A C -0.787 176.759 177.584 -0.063 0.000 1.075 388 A CA -0.692 51.343 52.037 -0.003 0.000 0.746 388 A CB 0.855 19.815 19.000 -0.068 0.000 1.277 388 A HN 0.609 nan 8.150 nan 0.000 0.425 389 T N 1.732 116.237 114.554 -0.082 0.000 2.761 389 T HA 0.358 4.708 4.350 0.000 0.000 0.296 389 T C 0.085 174.639 174.700 -0.243 0.000 0.934 389 T CA -0.014 62.004 62.100 -0.138 0.000 1.091 389 T CB 0.514 69.341 68.868 -0.069 0.000 0.896 389 T HN 0.430 nan 8.240 nan 0.000 0.515 390 V N 4.051 123.686 119.914 -0.465 0.000 2.222 390 V HA 0.409 4.529 4.120 0.000 0.000 0.253 390 V C 0.891 176.817 176.094 -0.280 0.000 1.210 390 V CA -0.768 61.200 62.300 -0.553 0.000 1.079 390 V CB -0.820 30.218 31.823 -1.309 0.000 1.265 390 V HN 1.065 nan 8.190 nan 0.000 0.494 391 A N 3.485 126.225 122.820 -0.133 0.000 2.296 391 A HA 0.565 4.885 4.320 0.000 0.000 0.264 391 A C 0.848 178.437 177.584 0.008 0.000 1.097 391 A CA -0.331 51.682 52.037 -0.040 0.000 0.811 391 A CB 0.237 19.219 19.000 -0.031 0.000 1.072 391 A HN 0.637 nan 8.150 nan 0.000 0.495 392 S N -0.139 115.580 115.700 0.033 0.000 2.673 392 S HA 0.361 4.831 4.470 0.000 0.000 0.308 392 S C 1.366 175.987 174.600 0.034 0.000 1.246 392 S CA 0.961 59.189 58.200 0.047 0.000 1.077 392 S CB -0.014 63.209 63.200 0.038 0.000 0.814 392 S HN 2.206 nan 8.310 nan 0.000 0.503 393 G N 2.997 111.824 108.800 0.046 0.000 2.195 393 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 393 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 393 G C 0.207 175.124 174.900 0.028 0.000 0.984 393 G CA 0.096 45.217 45.100 0.035 0.000 0.633 393 G HN 0.748 nan 8.290 nan 0.000 0.525 394 T N 2.240 116.808 114.554 0.022 0.000 2.888 394 T HA 0.390 4.740 4.350 0.000 0.000 0.301 394 T C 0.416 175.129 174.700 0.022 0.000 1.001 394 T CA -0.022 62.077 62.100 -0.002 0.000 1.147 394 T CB 0.617 69.454 68.868 -0.051 0.000 0.931 394 T HN 0.309 nan 8.240 nan 0.000 0.541 395 N N 2.213 120.918 118.700 0.008 0.000 2.514 395 N HA 0.393 5.133 4.740 0.000 0.000 0.277 395 N C -0.798 174.716 175.510 0.007 0.000 1.126 395 N CA -0.290 52.772 53.050 0.021 0.000 0.978 395 N CB 1.036 39.529 38.487 0.010 0.000 1.106 395 N HN 0.275 nan 8.380 nan 0.000 0.461 396 V N 1.565 121.502 119.914 0.038 0.000 2.577 396 V HA 0.445 4.565 4.120 0.000 0.000 0.303 396 V C -0.186 175.893 176.094 -0.025 0.000 1.042 396 V CA -0.652 61.641 62.300 -0.011 0.000 0.872 396 V CB 2.020 33.897 31.823 0.091 0.000 0.998 396 V HN 0.592 nan 8.190 nan 0.000 0.423 397 T N 4.978 119.449 114.554 -0.137 0.000 2.824 397 T HA 0.607 4.957 4.350 0.000 0.000 0.282 397 T C -0.731 173.839 174.700 -0.218 0.000 0.993 397 T CA -0.140 61.919 62.100 -0.069 0.000 0.967 397 T CB 0.848 69.701 68.868 -0.025 0.000 0.960 397 T HN 0.310 nan 8.240 nan 0.000 0.441 398 F N 2.635 122.633 119.950 0.080 0.000 2.334 398 F HA 0.562 5.090 4.527 0.000 0.000 0.365 398 F C 0.857 176.707 175.800 0.083 0.000 1.124 398 F CA -0.823 57.252 58.000 0.125 0.000 1.166 398 F CB 0.484 39.548 39.000 0.108 0.000 1.355 398 F HN 0.614 nan 8.300 nan 0.000 0.532 399 A N 2.373 125.328 122.820 0.225 0.000 2.327 399 A HA 0.586 4.906 4.320 0.000 0.000 0.283 399 A C 0.317 178.043 177.584 0.236 0.000 1.127 399 A CA -0.534 51.598 52.037 0.157 0.000 0.810 399 A CB 0.349 19.408 19.000 0.098 0.000 1.066 399 A HN 0.592 nan 8.150 nan 0.000 0.492 400 S N 0.239 116.021 115.700 0.136 0.000 2.579 400 S HA 0.505 4.975 4.470 0.000 0.000 0.275 400 S C 0.759 175.465 174.600 0.178 0.000 1.345 400 S CA 0.244 58.543 58.200 0.165 0.000 1.031 400 S CB 1.065 64.306 63.200 0.070 0.000 0.892 400 S HN 1.168 nan 8.310 nan 0.000 0.529 401 G N 1.069 109.984 108.800 0.191 0.000 3.211 401 G HA2 0.389 4.349 3.960 0.000 0.000 0.262 401 G HA3 0.389 4.349 3.960 0.000 0.000 0.262 401 G C -1.020 173.928 174.900 0.079 0.000 1.352 401 G CA -0.942 44.227 45.100 0.116 0.000 1.004 401 G HN 0.574 nan 8.290 nan 0.000 0.559 402 N N 0.568 119.299 118.700 0.051 0.000 2.418 402 N HA 0.273 5.013 4.740 0.000 0.000 0.277 402 N C 1.204 176.738 175.510 0.041 0.000 1.317 402 N CA 1.325 54.397 53.050 0.037 0.000 0.922 402 N CB 0.647 39.148 38.487 0.022 0.000 1.194 402 N HN 1.283 nan 8.380 nan 0.000 0.485 403 G N 1.180 110.006 108.800 0.043 0.000 2.160 403 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 403 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 403 G C 0.212 175.149 174.900 0.061 0.000 1.008 403 G CA 0.843 45.968 45.100 0.042 0.000 0.724 403 G HN 0.856 nan 8.290 nan 0.000 0.514 404 T N -3.201 111.407 114.554 0.090 0.000 2.896 404 T HA 0.764 5.114 4.350 0.000 0.000 0.297 404 T C -0.619 174.162 174.700 0.135 0.000 1.108 404 T CA 0.085 62.270 62.100 0.142 0.000 1.004 404 T CB 2.762 71.772 68.868 0.237 0.000 1.159 404 T HN 0.521 nan 8.240 nan 0.000 0.499 405 T N 1.510 116.133 114.554 0.115 0.000 2.881 405 T HA 0.736 5.086 4.350 0.000 0.000 0.291 405 T C -0.348 174.283 174.700 -0.114 0.000 0.990 405 T CA -0.608 61.505 62.100 0.021 0.000 0.976 405 T CB 1.233 70.103 68.868 0.003 0.000 0.970 405 T HN 1.084 nan 8.240 nan 0.000 0.438 406 A N 2.987 125.660 122.820 -0.245 0.000 2.301 406 A HA 0.824 5.144 4.320 0.000 0.000 0.312 406 A C 0.442 177.865 177.584 -0.267 0.000 1.182 406 A CA -0.682 51.028 52.037 -0.545 0.000 0.826 406 A CB 0.372 18.971 19.000 -0.670 0.000 1.134 406 A HN 0.846 nan 8.150 nan 0.000 0.501 407 T N -1.123 113.276 114.554 -0.259 0.000 2.893 407 T HA 0.664 5.014 4.350 0.000 0.000 0.293 407 T C -0.949 173.665 174.700 -0.142 0.000 1.027 407 T CA -0.660 61.353 62.100 -0.144 0.000 0.988 407 T CB 1.406 70.213 68.868 -0.102 0.000 1.043 407 T HN 0.687 nan 8.240 nan 0.000 0.461 408 V N 3.116 122.979 119.914 -0.084 0.000 2.482 408 V HA 0.704 4.824 4.120 0.000 0.000 0.295 408 V C 0.253 176.320 176.094 -0.044 0.000 1.026 408 V CA -0.619 61.638 62.300 -0.072 0.000 0.856 408 V CB 1.430 33.242 31.823 -0.017 0.000 1.001 408 V HN 1.312 nan 8.190 nan 0.000 0.424 409 T N 0.853 115.376 114.554 -0.051 0.000 2.930 409 T HA 0.647 4.997 4.350 0.000 0.000 0.290 409 T C -0.769 173.913 174.700 -0.030 0.000 1.052 409 T CA -0.855 61.224 62.100 -0.035 0.000 1.017 409 T CB 2.411 71.258 68.868 -0.036 0.000 1.137 409 T HN 0.410 nan 8.240 nan 0.000 0.511 410 N N -0.347 118.341 118.700 -0.020 0.000 2.346 410 N HA 0.730 5.470 4.740 0.000 0.000 0.289 410 N C -0.331 175.169 175.510 -0.016 0.000 1.027 410 N CA -0.201 52.840 53.050 -0.016 0.000 0.864 410 N CB 2.003 40.486 38.487 -0.007 0.000 1.370 410 N HN 1.176 nan 8.380 nan 0.000 0.481 411 G N -0.162 108.627 108.800 -0.018 0.000 2.870 411 G HA2 0.205 4.165 3.960 0.000 0.000 0.299 411 G HA3 0.205 4.165 3.960 0.000 0.000 0.299 411 G C 0.603 175.494 174.900 -0.015 0.000 1.324 411 G CA 0.001 45.092 45.100 -0.016 0.000 0.808 411 G HN 0.405 nan 8.290 nan 0.000 0.535 412 T N -1.758 112.788 114.554 -0.014 0.000 2.962 412 T HA -0.065 4.285 4.350 0.000 0.000 0.270 412 T C 1.222 175.912 174.700 -0.016 0.000 1.088 412 T CA 1.971 64.063 62.100 -0.013 0.000 1.127 412 T CB -0.175 68.686 68.868 -0.012 0.000 0.883 412 T HN 0.479 nan 8.240 nan 0.000 0.493 413 D N 0.840 121.228 120.400 -0.019 0.000 2.325 413 D HA 0.374 5.014 4.640 0.000 0.000 0.225 413 D C 1.263 177.547 176.300 -0.028 0.000 1.096 413 D CA 0.347 54.333 54.000 -0.023 0.000 0.844 413 D CB -0.371 40.415 40.800 -0.024 0.000 0.925 413 D HN 0.646 nan 8.370 nan 0.000 0.513 414 G N 0.447 109.232 108.800 -0.025 0.000 2.475 414 G HA2 -0.170 3.790 3.960 0.000 0.000 0.223 414 G HA3 -0.170 3.790 3.960 0.000 0.000 0.223 414 G C -0.859 174.021 174.900 -0.032 0.000 1.201 414 G CA -0.294 44.790 45.100 -0.028 0.000 0.962 414 G HN 0.166 nan 8.290 nan 0.000 0.586 415 I N 1.629 122.175 120.570 -0.041 0.000 2.385 415 I HA 0.567 4.737 4.170 0.000 0.000 0.294 415 I C 0.401 176.475 176.117 -0.072 0.000 0.988 415 I CA -0.109 61.162 61.300 -0.049 0.000 1.265 415 I CB 0.986 38.959 38.000 -0.045 0.000 1.388 415 I HN 0.505 nan 8.210 nan 0.000 0.480 416 T N 5.435 119.942 114.554 -0.079 0.000 2.847 416 T HA 0.473 4.824 4.350 0.000 0.000 0.291 416 T C -0.161 174.459 174.700 -0.134 0.000 0.998 416 T CA -0.394 61.648 62.100 -0.097 0.000 0.967 416 T CB 1.776 70.601 68.868 -0.071 0.000 0.954 416 T HN 0.204 nan 8.240 nan 0.000 0.441 417 V N 3.891 123.688 119.914 -0.194 0.000 2.539 417 V HA 0.650 4.770 4.120 0.000 0.000 0.292 417 V C 0.102 176.088 176.094 -0.179 0.000 1.045 417 V CA -0.604 61.532 62.300 -0.274 0.000 0.945 417 V CB 1.677 33.179 31.823 -0.535 0.000 0.993 417 V HN 0.757 nan 8.190 nan 0.000 0.464 418 K N 3.046 123.334 120.400 -0.188 0.000 2.525 418 K HA 0.535 4.855 4.320 0.000 0.000 0.254 418 K C -2.174 174.317 176.600 -0.183 0.000 0.934 418 K CA -0.671 55.555 56.287 -0.102 0.000 0.802 418 K CB 1.986 34.439 32.500 -0.078 0.000 1.295 418 K HN 0.565 nan 8.250 nan 0.000 0.433 419 Y N 1.791 122.080 120.300 -0.019 0.000 2.341 419 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 419 Y C -0.323 175.579 175.900 0.003 0.000 0.965 419 Y CA -0.470 57.633 58.100 0.005 0.000 1.108 419 Y CB 1.680 40.152 38.460 0.021 0.000 1.180 419 Y HN 0.512 nan 8.280 nan 0.000 0.458 420 D N 1.985 122.451 120.400 0.111 0.000 2.181 420 D HA 0.538 5.178 4.640 0.000 0.000 0.248 420 D C -0.658 175.699 176.300 0.095 0.000 1.020 420 D CA -0.440 53.606 54.000 0.076 0.000 0.891 420 D CB 2.040 42.858 40.800 0.031 0.000 1.187 420 D HN 0.593 nan 8.370 nan 0.000 0.443 421 A N 1.994 124.855 122.820 0.068 0.000 2.331 421 A HA 0.309 4.629 4.320 0.000 0.000 0.283 421 A C 0.540 178.149 177.584 0.042 0.000 1.142 421 A CA -0.445 51.626 52.037 0.057 0.000 0.812 421 A CB 0.541 19.566 19.000 0.041 0.000 1.074 421 A HN 0.404 nan 8.150 nan 0.000 0.497 422 K N 0.000 120.424 120.400 0.041 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.305 56.287 0.029 0.000 0.838 422 K CB 0.000 32.518 32.500 0.029 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543