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 1v1i_1_B DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.195 176.094 0.168 0.000 1.182 319 V CA 0.000 62.369 62.300 0.116 0.000 1.235 319 V CB 0.000 31.906 31.823 0.139 0.000 1.184 320 S N 3.931 119.698 115.700 0.113 0.000 2.499 320 S HA 0.821 5.206 4.470 -0.141 0.000 0.279 320 S C -0.336 174.307 174.600 0.072 0.000 1.219 320 S CA -0.503 57.764 58.200 0.112 0.000 1.062 320 S CB 0.365 63.606 63.200 0.068 0.000 0.978 320 S HN 0.757 nan 8.310 nan 0.000 0.489 321 I N 1.513 122.115 120.570 0.052 0.000 2.693 321 I HA 0.628 4.714 4.170 -0.141 0.000 0.303 321 I C -0.511 175.586 176.117 -0.033 0.000 1.025 321 I CA -1.097 60.175 61.300 -0.048 0.000 1.086 321 I CB 1.799 39.665 38.000 -0.224 0.000 1.268 321 I HN 0.403 nan 8.210 nan 0.000 0.440 322 K N 4.293 124.668 120.400 -0.042 0.000 2.257 322 K HA 0.314 4.549 4.320 -0.141 0.000 0.270 322 K C 0.267 176.843 176.600 -0.040 0.000 1.098 322 K CA -0.460 55.812 56.287 -0.025 0.000 0.943 322 K CB 0.792 33.283 32.500 -0.016 0.000 1.316 322 K HN 0.657 nan 8.250 nan 0.000 0.447 323 K N 0.626 121.006 120.400 -0.034 0.000 2.365 323 K HA -0.064 4.171 4.320 -0.141 0.000 0.199 323 K C 1.343 177.930 176.600 -0.021 0.000 1.045 323 K CA 1.082 57.344 56.287 -0.040 0.000 0.962 323 K CB 0.253 32.741 32.500 -0.019 0.000 0.759 323 K HN 0.526 nan 8.250 nan 0.000 0.469 324 S N -0.319 115.374 115.700 -0.012 0.000 2.562 324 S HA 0.049 4.435 4.470 -0.141 0.000 0.221 324 S C 1.107 175.701 174.600 -0.010 0.000 0.975 324 S CA 0.008 58.204 58.200 -0.007 0.000 0.918 324 S CB 0.331 63.530 63.200 -0.002 0.000 0.772 324 S HN -0.079 nan 8.310 nan 0.000 0.531 325 S N 1.051 116.742 115.700 -0.016 0.000 2.525 325 S HA 0.582 4.967 4.470 -0.141 0.000 0.242 325 S C 1.039 175.627 174.600 -0.021 0.000 1.164 325 S CA -0.175 58.016 58.200 -0.016 0.000 1.154 325 S CB 0.174 63.364 63.200 -0.015 0.000 0.875 325 S HN 0.897 nan 8.310 nan 0.000 0.482 326 G N 1.293 110.081 108.800 -0.019 0.000 2.159 326 G HA2 -0.225 3.651 3.960 -0.141 0.000 0.256 326 G HA3 -0.225 3.651 3.960 -0.141 0.000 0.256 326 G C -0.114 174.773 174.900 -0.021 0.000 0.977 326 G CA 0.005 45.096 45.100 -0.014 0.000 0.652 326 G HN 0.507 nan 8.290 nan 0.000 0.531 327 L N 0.453 121.643 121.223 -0.055 0.000 2.333 327 L HA 0.774 5.030 4.340 -0.141 0.000 0.269 327 L C 0.061 176.838 176.870 -0.154 0.000 1.010 327 L CA -1.019 53.758 54.840 -0.105 0.000 0.818 327 L CB 1.961 43.936 42.059 -0.141 0.000 1.306 327 L HN 0.414 nan 8.230 nan 0.000 0.430 328 N N 0.242 118.813 118.700 -0.216 0.000 3.020 328 N HA 0.450 5.105 4.740 -0.141 0.000 0.248 328 N C -1.583 173.717 175.510 -0.351 0.000 1.480 328 N CA -0.728 52.187 53.050 -0.225 0.000 0.874 328 N CB 0.939 39.394 38.487 -0.053 0.000 1.433 328 N HN 0.189 nan 8.380 nan 0.000 0.530 329 F N -0.276 119.679 119.950 0.008 0.000 2.399 329 F HA 0.404 4.847 4.527 -0.141 0.000 0.334 329 F C 0.241 176.041 175.800 0.000 0.000 1.097 329 F CA -0.298 57.703 58.000 0.001 0.000 1.076 329 F CB 1.227 40.227 39.000 0.000 0.000 1.162 329 F HN 0.386 nan 8.300 nan 0.000 0.495 330 D N 3.698 124.216 120.400 0.198 0.000 2.389 330 D HA 0.155 4.710 4.640 -0.141 0.000 0.256 330 D C -0.682 175.675 176.300 0.094 0.000 1.239 330 D CA -0.340 53.723 54.000 0.105 0.000 0.925 330 D CB 0.076 40.902 40.800 0.043 0.000 1.145 330 D HN 0.573 nan 8.370 nan 0.000 0.542 331 N N 3.300 122.046 118.700 0.077 0.000 2.714 331 N HA -0.275 4.380 4.740 -0.141 0.000 0.253 331 N C 0.662 176.192 175.510 0.034 0.000 1.024 331 N CA 1.361 54.434 53.050 0.038 0.000 0.726 331 N CB -1.831 36.668 38.487 0.020 0.000 0.908 331 N HN 0.773 nan 8.380 nan 0.000 0.542 332 T N -6.358 108.215 114.554 0.031 0.000 8.466 332 T HA -0.317 3.948 4.350 -0.141 0.000 0.319 332 T C 0.297 175.110 174.700 0.189 0.000 2.022 332 T CA 1.605 63.677 62.100 -0.047 0.000 3.147 332 T CB -1.637 67.165 68.868 -0.111 0.000 2.153 332 T HN 1.374 nan 8.240 nan 0.000 1.109 333 A N 1.504 124.453 122.820 0.214 0.000 2.328 333 A HA 0.710 4.945 4.320 -0.141 0.000 0.284 333 A C 0.606 178.326 177.584 0.227 0.000 1.160 333 A CA -0.702 51.449 52.037 0.189 0.000 0.818 333 A CB 0.098 19.143 19.000 0.075 0.000 1.087 333 A HN 0.723 nan 8.150 nan 0.000 0.504 334 I N 1.849 122.495 120.570 0.128 0.000 2.668 334 I HA 0.285 4.370 4.170 -0.141 0.000 0.285 334 I C 0.814 176.879 176.117 -0.087 0.000 1.168 334 I CA 0.501 61.735 61.300 -0.111 0.000 1.424 334 I CB 0.445 38.365 38.000 -0.133 0.000 1.377 334 I HN 0.664 nan 8.210 nan 0.000 0.560 335 A N 7.293 130.042 122.820 -0.119 0.000 2.413 335 A HA 0.752 4.987 4.320 -0.141 0.000 0.307 335 A C -0.452 177.104 177.584 -0.046 0.000 1.087 335 A CA -0.739 51.245 52.037 -0.088 0.000 0.750 335 A CB 1.004 19.962 19.000 -0.071 0.000 1.296 335 A HN 0.641 nan 8.150 nan 0.000 0.423 336 I N 1.838 122.426 120.570 0.030 0.000 2.496 336 I HA 0.049 4.134 4.170 -0.141 0.000 0.285 336 I C 0.209 176.457 176.117 0.218 0.000 1.080 336 I CA -0.225 61.161 61.300 0.142 0.000 1.404 336 I CB 0.648 38.805 38.000 0.262 0.000 1.403 336 I HN 0.630 nan 8.210 nan 0.000 0.539 337 N N 6.249 125.016 118.700 0.111 0.000 2.602 337 N HA 0.331 4.986 4.740 -0.141 0.000 0.238 337 N C -0.655 174.894 175.510 0.064 0.000 1.084 337 N CA -0.276 52.829 53.050 0.092 0.000 0.952 337 N CB 0.757 39.263 38.487 0.032 0.000 1.244 337 N HN 0.661 nan 8.380 nan 0.000 0.512 338 A N 1.961 124.817 122.820 0.059 0.000 2.289 338 A HA 0.698 4.933 4.320 -0.141 0.000 0.298 338 A C 0.812 178.351 177.584 -0.076 0.000 1.208 338 A CA -0.268 51.713 52.037 -0.092 0.000 0.845 338 A CB 0.524 19.288 19.000 -0.393 0.000 1.125 338 A HN 0.630 nan 8.150 nan 0.000 0.517 339 G N 1.085 109.845 108.800 -0.067 0.000 2.940 339 G HA2 0.457 4.332 3.960 -0.141 0.000 0.164 339 G HA3 0.457 4.332 3.960 -0.141 0.000 0.164 339 G C -0.357 174.509 174.900 -0.056 0.000 1.326 339 G CA -0.882 44.190 45.100 -0.046 0.000 1.020 339 G HN 0.741 nan 8.290 nan 0.000 0.586 340 K N 0.101 120.478 120.400 -0.038 0.000 2.484 340 K HA 0.356 4.591 4.320 -0.141 0.000 0.280 340 K C 1.047 177.623 176.600 -0.041 0.000 1.013 340 K CA 1.170 57.436 56.287 -0.035 0.000 1.029 340 K CB 0.557 33.043 32.500 -0.023 0.000 0.902 340 K HN 1.033 nan 8.250 nan 0.000 0.481 341 G N 1.955 110.731 108.800 -0.041 0.000 2.179 341 G HA2 -0.266 3.609 3.960 -0.141 0.000 0.260 341 G HA3 -0.266 3.609 3.960 -0.141 0.000 0.260 341 G C -0.118 174.752 174.900 -0.049 0.000 0.977 341 G CA -0.060 45.018 45.100 -0.037 0.000 0.641 341 G HN 0.436 nan 8.290 nan 0.000 0.533 342 L N -0.217 120.954 121.223 -0.087 0.000 2.350 342 L HA 0.867 5.122 4.340 -0.141 0.000 0.260 342 L C 0.044 176.781 176.870 -0.222 0.000 1.015 342 L CA -0.879 53.876 54.840 -0.142 0.000 0.821 342 L CB 2.194 44.151 42.059 -0.170 0.000 1.370 342 L HN 0.515 nan 8.230 nan 0.000 0.416 343 E N 0.229 120.246 120.200 -0.305 0.000 2.447 343 E HA 0.498 4.763 4.350 -0.141 0.000 0.279 343 E C -1.832 174.453 176.600 -0.526 0.000 1.053 343 E CA -0.850 55.316 56.400 -0.389 0.000 0.840 343 E CB 1.628 31.242 29.700 -0.142 0.000 1.409 343 E HN 0.183 nan 8.360 nan 0.000 0.461 344 F N 0.995 120.951 119.950 0.010 0.000 2.420 344 F HA 0.287 4.729 4.527 -0.141 0.000 0.342 344 F C 0.232 176.034 175.800 0.004 0.000 1.113 344 F CA -0.888 57.114 58.000 0.003 0.000 1.059 344 F CB 1.282 40.283 39.000 0.001 0.000 1.128 344 F HN 0.372 nan 8.300 nan 0.000 0.475 345 D N 1.827 122.328 120.400 0.169 0.000 2.352 345 D HA 0.058 4.614 4.640 -0.141 0.000 0.245 345 D C 0.944 177.294 176.300 0.083 0.000 1.224 345 D CA 0.076 54.129 54.000 0.087 0.000 0.879 345 D CB 0.865 41.690 40.800 0.042 0.000 1.057 345 D HN 0.664 nan 8.370 nan 0.000 0.491 346 T N 0.369 114.967 114.554 0.074 0.000 3.188 346 T HA 0.097 4.362 4.350 -0.141 0.000 0.250 346 T C 0.556 175.277 174.700 0.035 0.000 1.077 346 T CA -0.309 61.824 62.100 0.055 0.000 0.967 346 T CB -0.045 68.857 68.868 0.057 0.000 1.006 346 T HN 0.186 nan 8.240 nan 0.000 0.552 347 N N 2.287 121.005 118.700 0.031 0.000 2.275 347 N HA 0.115 4.770 4.740 -0.141 0.000 0.236 347 N C 0.491 176.008 175.510 0.012 0.000 1.154 347 N CA 0.021 53.083 53.050 0.021 0.000 0.866 347 N CB 1.036 39.536 38.487 0.023 0.000 1.093 347 N HN 0.693 nan 8.380 nan 0.000 0.515 348 T N -2.216 112.344 114.554 0.011 0.000 2.847 348 T HA 0.172 4.437 4.350 -0.141 0.000 0.279 348 T C 1.668 176.369 174.700 0.003 0.000 0.984 348 T CA -0.320 61.781 62.100 0.003 0.000 0.988 348 T CB 1.363 70.232 68.868 0.001 0.000 1.040 348 T HN 0.064 nan 8.240 nan 0.000 0.528 349 S N 0.145 115.844 115.700 -0.001 0.000 2.419 349 S HA -0.128 4.257 4.470 -0.141 0.000 0.235 349 S C 1.231 175.831 174.600 -0.001 0.000 1.019 349 S CA 1.098 59.297 58.200 -0.001 0.000 0.982 349 S CB -0.666 62.532 63.200 -0.003 0.000 0.789 349 S HN 0.812 nan 8.310 nan 0.000 0.490 350 E N 1.431 121.630 120.200 -0.002 0.000 2.474 350 E HA 0.332 4.597 4.350 -0.141 0.000 0.195 350 E C 0.103 176.701 176.600 -0.003 0.000 1.039 350 E CA -0.093 56.305 56.400 -0.004 0.000 0.881 350 E CB 0.476 30.173 29.700 -0.006 0.000 0.970 350 E HN 0.410 nan 8.360 nan 0.000 0.486 351 S N 1.956 117.657 115.700 0.001 0.000 2.603 351 S HA 0.172 4.557 4.470 -0.141 0.000 0.268 351 S C -1.580 173.021 174.600 0.002 0.000 1.317 351 S CA -0.925 57.277 58.200 0.003 0.000 1.012 351 S CB 0.653 63.861 63.200 0.013 0.000 0.926 351 S HN 0.147 nan 8.310 nan 0.000 0.539 352 P HA 0.214 nan 4.420 nan 0.000 0.262 352 P C -0.176 177.114 177.300 -0.016 0.000 1.304 352 P CA 0.127 63.225 63.100 -0.002 0.000 0.859 352 P CB 0.255 31.956 31.700 0.002 0.000 1.310 353 D N 0.671 121.061 120.400 -0.017 0.000 2.123 353 D HA 0.021 4.576 4.640 -0.141 0.000 0.200 353 D C 0.927 177.205 176.300 -0.037 0.000 0.976 353 D CA 1.116 55.100 54.000 -0.026 0.000 0.831 353 D CB 0.261 41.050 40.800 -0.018 0.000 0.974 353 D HN 0.303 nan 8.370 nan 0.000 0.469 354 I N 1.691 122.244 120.570 -0.028 0.000 2.411 354 I HA 0.213 4.298 4.170 -0.141 0.000 0.284 354 I C -0.767 175.340 176.117 -0.017 0.000 1.012 354 I CA -0.654 60.628 61.300 -0.030 0.000 1.119 354 I CB 1.298 39.285 38.000 -0.021 0.000 1.261 354 I HN -0.281 nan 8.210 nan 0.000 0.448 355 N N 7.943 126.629 118.700 -0.024 0.000 2.399 355 N HA 0.447 5.103 4.740 -0.141 0.000 0.280 355 N C -2.533 173.015 175.510 0.063 0.000 1.008 355 N CA -1.229 51.836 53.050 0.025 0.000 0.894 355 N CB 2.014 40.530 38.487 0.049 0.000 1.273 355 N HN 0.326 nan 8.380 nan 0.000 0.486 356 P HA 0.245 nan 4.420 nan 0.000 0.274 356 P C 0.024 177.445 177.300 0.202 0.000 1.237 356 P CA -0.470 62.688 63.100 0.097 0.000 0.793 356 P CB 1.440 33.163 31.700 0.040 0.000 0.977 357 I N 1.074 121.767 120.570 0.205 0.000 2.519 357 I HA 0.250 4.336 4.170 -0.141 0.000 0.287 357 I C 0.396 176.528 176.117 0.025 0.000 1.047 357 I CA -0.302 61.093 61.300 0.159 0.000 1.381 357 I CB 0.474 38.559 38.000 0.143 0.000 1.417 357 I HN 0.446 nan 8.210 nan 0.000 0.540 358 K N 3.777 124.155 120.400 -0.036 0.000 2.466 358 K HA 0.556 4.792 4.320 -0.141 0.000 0.260 358 K C -0.920 175.669 176.600 -0.017 0.000 1.011 358 K CA -0.833 55.437 56.287 -0.029 0.000 0.871 358 K CB 1.322 33.803 32.500 -0.032 0.000 1.404 358 K HN 0.576 nan 8.250 nan 0.000 0.450 359 T N -1.183 113.408 114.554 0.061 0.000 2.868 359 T HA 0.209 4.474 4.350 -0.141 0.000 0.292 359 T C -0.258 174.495 174.700 0.088 0.000 1.028 359 T CA -0.732 61.411 62.100 0.071 0.000 1.059 359 T CB 0.880 69.822 68.868 0.122 0.000 0.991 359 T HN 0.592 nan 8.240 nan 0.000 0.531 360 K N 1.670 122.085 120.400 0.024 0.000 2.307 360 K HA 0.570 4.806 4.320 -0.141 0.000 0.263 360 K C -0.724 175.872 176.600 -0.007 0.000 0.973 360 K CA -0.982 55.313 56.287 0.013 0.000 0.846 360 K CB 0.539 33.025 32.500 -0.024 0.000 1.100 360 K HN 0.793 nan 8.250 nan 0.000 0.438 361 I N 0.299 120.856 120.570 -0.023 0.000 2.828 361 I HA 0.757 4.842 4.170 -0.141 0.000 0.302 361 I C -0.187 175.888 176.117 -0.070 0.000 1.101 361 I CA -0.783 60.467 61.300 -0.083 0.000 1.031 361 I CB 2.379 40.251 38.000 -0.213 0.000 1.231 361 I HN 0.640 nan 8.210 nan 0.000 0.427 362 G N 2.162 110.922 108.800 -0.067 0.000 3.259 362 G HA2 0.427 4.302 3.960 -0.141 0.000 0.178 362 G HA3 0.427 4.302 3.960 -0.141 0.000 0.178 362 G C -0.986 173.882 174.900 -0.053 0.000 1.129 362 G CA -0.789 44.281 45.100 -0.049 0.000 0.816 362 G HN 0.663 nan 8.290 nan 0.000 0.634 363 S N 0.022 115.700 115.700 -0.038 0.000 2.575 363 S HA 0.370 4.755 4.470 -0.141 0.000 0.295 363 S C 1.311 175.888 174.600 -0.037 0.000 1.267 363 S CA 1.217 59.397 58.200 -0.034 0.000 1.074 363 S CB 0.441 63.626 63.200 -0.025 0.000 0.829 363 S HN 2.131 nan 8.310 nan 0.000 0.497 364 G N 2.485 111.262 108.800 -0.038 0.000 2.175 364 G HA2 -0.215 3.660 3.960 -0.141 0.000 0.244 364 G HA3 -0.215 3.660 3.960 -0.141 0.000 0.244 364 G C -0.022 174.856 174.900 -0.036 0.000 0.982 364 G CA -0.141 44.939 45.100 -0.032 0.000 0.641 364 G HN 0.644 nan 8.290 nan 0.000 0.527 365 I N 0.350 120.880 120.570 -0.066 0.000 2.646 365 I HA 0.681 4.766 4.170 -0.141 0.000 0.299 365 I C -0.524 175.494 176.117 -0.166 0.000 1.036 365 I CA -0.931 60.306 61.300 -0.105 0.000 1.074 365 I CB 2.065 39.989 38.000 -0.127 0.000 1.258 365 I HN 0.005 nan 8.210 nan 0.000 0.430 366 D N 2.231 122.513 120.400 -0.195 0.000 2.652 366 D HA 0.437 4.992 4.640 -0.141 0.000 0.285 366 D C -1.584 174.503 176.300 -0.355 0.000 1.173 366 D CA -0.326 53.521 54.000 -0.254 0.000 0.981 366 D CB 1.913 42.670 40.800 -0.073 0.000 1.440 366 D HN 0.150 nan 8.370 nan 0.000 0.485 367 Y N 0.776 121.084 120.300 0.014 0.000 2.387 367 Y HA 0.303 4.769 4.550 -0.140 0.000 0.330 367 Y C 1.045 176.951 175.900 0.009 0.000 1.133 367 Y CA -0.887 57.217 58.100 0.007 0.000 1.152 367 Y CB 0.829 39.291 38.460 0.003 0.000 1.215 367 Y HN 0.267 nan 8.280 nan 0.000 0.466 368 N N 0.736 119.538 118.700 0.169 0.000 2.431 368 N HA 0.014 4.669 4.740 -0.141 0.000 0.289 368 N C 0.941 176.500 175.510 0.082 0.000 1.277 368 N CA -0.263 52.843 53.050 0.093 0.000 0.972 368 N CB 0.155 38.669 38.487 0.044 0.000 1.143 368 N HN 0.708 nan 8.380 nan 0.000 0.578 369 E N -0.436 119.792 120.200 0.046 0.000 2.204 369 E HA -0.219 4.046 4.350 -0.141 0.000 0.195 369 E C -0.053 176.553 176.600 0.011 0.000 0.990 369 E CA 1.225 57.641 56.400 0.027 0.000 0.821 369 E CB -0.510 29.201 29.700 0.018 0.000 0.750 369 E HN 0.541 nan 8.360 nan 0.000 0.477 370 N N 0.651 119.357 118.700 0.010 0.000 2.461 370 N HA 0.058 4.714 4.740 -0.141 0.000 0.188 370 N C 0.988 176.487 175.510 -0.019 0.000 1.134 370 N CA 1.010 54.057 53.050 -0.005 0.000 0.878 370 N CB 0.624 39.108 38.487 -0.005 0.000 0.972 370 N HN 0.484 nan 8.380 nan 0.000 0.456 371 G N -0.300 108.492 108.800 -0.014 0.000 2.159 371 G HA2 -0.271 3.604 3.960 -0.141 0.000 0.256 371 G HA3 -0.271 3.604 3.960 -0.141 0.000 0.256 371 G C 0.266 175.185 174.900 0.031 0.000 0.977 371 G CA 0.257 45.304 45.100 -0.087 0.000 0.652 371 G HN 0.610 nan 8.290 nan 0.000 0.531 372 A N 0.430 123.305 122.820 0.092 0.000 2.401 372 A HA 0.721 4.956 4.320 -0.141 0.000 0.259 372 A C 0.828 178.533 177.584 0.203 0.000 1.103 372 A CA 0.117 52.226 52.037 0.119 0.000 0.789 372 A CB 0.190 19.215 19.000 0.042 0.000 1.035 372 A HN 0.580 nan 8.150 nan 0.000 0.491 373 M N 2.590 122.294 119.600 0.173 0.000 2.219 373 M HA 0.335 4.730 4.480 -0.141 0.000 0.353 373 M C 0.003 176.306 176.300 0.006 0.000 1.304 373 M CA 0.664 56.000 55.300 0.059 0.000 1.115 373 M CB -0.032 32.575 32.600 0.012 0.000 1.664 373 M HN 0.671 nan 8.290 nan 0.000 0.459 374 I N -0.866 119.694 120.570 -0.017 0.000 3.042 374 I HA 0.695 4.780 4.170 -0.141 0.000 0.310 374 I C -0.059 176.089 176.117 0.051 0.000 1.117 374 I CA -0.979 60.325 61.300 0.007 0.000 1.003 374 I CB 2.279 40.289 38.000 0.018 0.000 1.228 374 I HN 0.631 nan 8.210 nan 0.000 0.443 375 T N 0.173 114.824 114.554 0.162 0.000 2.897 375 T HA 0.302 4.567 4.350 -0.141 0.000 0.294 375 T C -0.236 174.559 174.700 0.159 0.000 1.004 375 T CA -0.691 61.499 62.100 0.151 0.000 1.106 375 T CB 1.138 70.109 68.868 0.173 0.000 0.949 375 T HN 0.722 nan 8.240 nan 0.000 0.520 376 K N 2.995 123.422 120.400 0.046 0.000 2.267 376 K HA 0.387 4.622 4.320 -0.141 0.000 0.282 376 K C -0.685 175.893 176.600 -0.036 0.000 1.078 376 K CA -0.552 55.743 56.287 0.014 0.000 0.903 376 K CB 0.201 32.693 32.500 -0.013 0.000 1.111 376 K HN 0.601 nan 8.250 nan 0.000 0.475 377 L N 3.319 124.493 121.223 -0.082 0.000 2.309 377 L HA 0.447 4.702 4.340 -0.141 0.000 0.282 377 L C 0.874 177.679 176.870 -0.109 0.000 1.036 377 L CA -0.636 54.109 54.840 -0.160 0.000 0.806 377 L CB 1.655 43.501 42.059 -0.354 0.000 1.220 377 L HN 0.790 nan 8.230 nan 0.000 0.429 378 G N 1.271 110.014 108.800 -0.095 0.000 3.019 378 G HA2 0.608 4.483 3.960 -0.141 0.000 0.152 378 G HA3 0.608 4.483 3.960 -0.141 0.000 0.152 378 G C -0.537 174.317 174.900 -0.076 0.000 1.320 378 G CA -0.322 44.735 45.100 -0.071 0.000 1.013 378 G HN 0.697 nan 8.290 nan 0.000 0.593 379 A N -1.378 121.407 122.820 -0.059 0.000 2.488 379 A HA 0.516 4.751 4.320 -0.141 0.000 0.249 379 A C 1.360 178.908 177.584 -0.061 0.000 1.083 379 A CA 1.275 53.279 52.037 -0.056 0.000 0.768 379 A CB -0.411 18.563 19.000 -0.045 0.000 1.017 379 A HN 2.444 nan 8.150 nan 0.000 0.496 380 G N 1.027 109.789 108.800 -0.063 0.000 2.213 380 G HA2 -0.170 3.705 3.960 -0.141 0.000 0.236 380 G HA3 -0.170 3.705 3.960 -0.141 0.000 0.236 380 G C -0.040 174.816 174.900 -0.073 0.000 0.991 380 G CA 0.253 45.318 45.100 -0.059 0.000 0.629 380 G HN 0.866 nan 8.290 nan 0.000 0.517 381 L N 1.194 122.356 121.223 -0.101 0.000 2.354 381 L HA 0.808 5.064 4.340 -0.141 0.000 0.269 381 L C 0.368 177.117 176.870 -0.202 0.000 1.005 381 L CA -0.349 54.405 54.840 -0.143 0.000 0.819 381 L CB 2.320 44.282 42.059 -0.162 0.000 1.311 381 L HN 0.470 nan 8.230 nan 0.000 0.423 382 S N 0.155 115.716 115.700 -0.232 0.000 2.638 382 S HA 0.695 5.080 4.470 -0.141 0.000 0.274 382 S C -1.168 173.245 174.600 -0.313 0.000 1.157 382 S CA -0.802 57.239 58.200 -0.264 0.000 0.826 382 S CB 1.565 64.704 63.200 -0.101 0.000 1.139 382 S HN 0.201 nan 8.310 nan 0.000 0.474 383 F N 2.539 122.486 119.950 -0.005 0.000 2.408 383 F HA 0.422 4.868 4.527 -0.135 0.000 0.344 383 F C 0.971 176.770 175.800 -0.003 0.000 1.112 383 F CA -0.881 57.117 58.000 -0.004 0.000 1.096 383 F CB 0.875 39.873 39.000 -0.003 0.000 1.129 383 F HN 0.801 nan 8.300 nan 0.000 0.486 384 D N 1.573 122.094 120.400 0.202 0.000 2.356 384 D HA -0.030 4.526 4.640 -0.141 0.000 0.258 384 D C 0.905 177.263 176.300 0.096 0.000 1.279 384 D CA -0.288 53.779 54.000 0.112 0.000 1.016 384 D CB 0.269 41.113 40.800 0.074 0.000 1.107 384 D HN 0.486 nan 8.370 nan 0.000 0.544 385 N N -0.613 118.121 118.700 0.056 0.000 2.443 385 N HA -0.131 4.524 4.740 -0.141 0.000 0.184 385 N C 0.834 176.354 175.510 0.016 0.000 1.037 385 N CA 0.521 53.591 53.050 0.033 0.000 0.896 385 N CB -0.243 38.258 38.487 0.024 0.000 0.959 385 N HN 0.206 nan 8.380 nan 0.000 0.442 386 S N -0.795 114.916 115.700 0.019 0.000 2.557 386 S HA 0.318 4.703 4.470 -0.141 0.000 0.223 386 S C 1.170 175.754 174.600 -0.027 0.000 0.969 386 S CA 0.183 58.382 58.200 -0.002 0.000 0.927 386 S CB 0.394 63.598 63.200 0.006 0.000 0.806 386 S HN 0.653 nan 8.310 nan 0.000 0.489 387 G N 1.649 110.433 108.800 -0.027 0.000 2.147 387 G HA2 -0.189 3.687 3.960 -0.141 0.000 0.244 387 G HA3 -0.189 3.687 3.960 -0.141 0.000 0.244 387 G C 0.110 175.022 174.900 0.020 0.000 1.005 387 G CA 0.049 45.069 45.100 -0.133 0.000 0.713 387 G HN 0.808 nan 8.290 nan 0.000 0.515 388 A N -0.415 122.484 122.820 0.131 0.000 2.316 388 A HA 0.776 5.011 4.320 -0.141 0.000 0.284 388 A C 0.635 178.385 177.584 0.278 0.000 1.115 388 A CA -0.484 51.656 52.037 0.170 0.000 0.812 388 A CB 0.529 19.582 19.000 0.089 0.000 1.064 388 A HN 0.778 nan 8.150 nan 0.000 0.489 389 I N 1.349 122.048 120.570 0.215 0.000 2.496 389 I HA 0.297 4.382 4.170 -0.141 0.000 0.285 389 I C 0.790 176.922 176.117 0.024 0.000 1.080 389 I CA 0.472 61.821 61.300 0.080 0.000 1.404 389 I CB 1.025 39.039 38.000 0.023 0.000 1.403 389 I HN 0.638 nan 8.210 nan 0.000 0.539 390 T N 6.357 120.896 114.554 -0.025 0.000 2.883 390 T HA 0.581 4.846 4.350 -0.141 0.000 0.296 390 T C -0.426 174.247 174.700 -0.044 0.000 1.117 390 T CA -0.618 61.471 62.100 -0.018 0.000 1.006 390 T CB 1.112 69.984 68.868 0.006 0.000 1.191 390 T HN 0.296 nan 8.240 nan 0.000 0.508 391 I N 3.010 123.563 120.570 -0.029 0.000 2.496 391 I HA 0.519 4.604 4.170 -0.141 0.000 0.285 391 I C 1.168 177.267 176.117 -0.030 0.000 1.080 391 I CA 0.591 61.872 61.300 -0.032 0.000 1.404 391 I CB 0.494 38.483 38.000 -0.019 0.000 1.403 391 I HN 1.031 nan 8.210 nan 0.000 0.539 459 I N 3.176 123.867 120.570 0.202 0.000 2.396 459 I HA 0.800 4.885 4.170 -0.141 0.000 0.292 459 I C -1.886 174.343 176.117 0.186 0.000 0.999 459 I CA -1.767 59.615 61.300 0.137 0.000 1.310 459 I CB 0.435 38.468 38.000 0.055 0.000 1.404 459 I HN 0.274 nan 8.210 nan 0.000 0.496 460 P HA 0.059 nan 4.420 nan 0.000 0.270 460 P C -0.562 176.902 177.300 0.273 0.000 1.227 460 P CA -0.232 62.972 63.100 0.173 0.000 0.788 460 P CB 0.532 32.311 31.700 0.133 0.000 0.926 461 E N 0.435 120.700 120.200 0.108 0.000 2.360 461 E HA 0.377 4.643 4.350 -0.141 0.000 0.269 461 E C -0.218 176.252 176.600 -0.218 0.000 1.022 461 E CA -0.293 56.082 56.400 -0.041 0.000 0.887 461 E CB 0.344 29.996 29.700 -0.080 0.000 0.990 461 E HN 0.526 nan 8.360 nan 0.000 0.426 462 A N 5.371 127.754 122.820 -0.729 0.000 2.346 462 A HA 0.425 4.660 4.320 -0.141 0.000 0.252 462 A C -2.105 175.084 177.584 -0.658 0.000 1.089 462 A CA -1.125 50.251 52.037 -1.101 0.000 0.797 462 A CB -0.425 17.448 19.000 -1.878 0.000 1.047 462 A HN 0.655 nan 8.150 nan 0.000 0.494 463 P HA 0.191 nan 4.420 nan 0.000 0.269 463 P C -0.452 176.725 177.300 -0.205 0.000 1.209 463 P CA 0.146 63.031 63.100 -0.359 0.000 0.776 463 P CB 0.331 31.865 31.700 -0.277 0.000 0.876 464 R N 1.560 122.001 120.500 -0.099 0.000 3.311 464 R HA 0.106 4.361 4.340 -0.141 0.000 0.332 464 R C -0.096 176.204 176.300 0.000 0.000 1.317 464 R CA 0.014 56.084 56.100 -0.051 0.000 1.192 464 R CB -0.296 29.968 30.300 -0.060 0.000 1.454 464 R HN 0.484 nan 8.270 nan 0.000 0.605 465 D N -0.646 119.783 120.400 0.048 0.000 2.460 465 D HA 0.099 4.654 4.640 -0.141 0.000 0.229 465 D C 1.229 177.558 176.300 0.049 0.000 1.170 465 D CA 0.049 54.083 54.000 0.056 0.000 0.827 465 D CB 0.406 41.256 40.800 0.084 0.000 0.973 465 D HN 0.276 nan 8.370 nan 0.000 0.496 466 G N 0.104 108.927 108.800 0.038 0.000 2.245 466 G HA2 -0.330 3.545 3.960 -0.141 0.000 0.264 466 G HA3 -0.330 3.545 3.960 -0.141 0.000 0.264 466 G C 0.123 175.035 174.900 0.021 0.000 0.985 466 G CA 0.366 45.479 45.100 0.022 0.000 0.625 466 G HN 0.523 nan 8.290 nan 0.000 0.536 467 Q N 0.425 120.251 119.800 0.044 0.000 2.230 467 Q HA 0.700 4.956 4.340 -0.141 0.000 0.253 467 Q C 0.237 176.210 176.000 -0.045 0.000 0.919 467 Q CA -0.110 55.671 55.803 -0.037 0.000 0.908 467 Q CB 1.808 30.472 28.738 -0.123 0.000 1.245 467 Q HN 0.680 nan 8.270 nan 0.000 0.437 468 A N 2.352 125.103 122.820 -0.114 0.000 2.354 468 A HA 0.502 4.738 4.320 -0.141 0.000 0.269 468 A C -1.277 176.210 177.584 -0.161 0.000 1.109 468 A CA -0.108 51.900 52.037 -0.049 0.000 0.800 468 A CB 0.208 19.199 19.000 -0.015 0.000 1.045 468 A HN 0.626 nan 8.150 nan 0.000 0.489 469 Y N 0.140 120.453 120.300 0.021 0.000 2.462 469 Y HA 0.493 4.959 4.550 -0.140 0.000 0.346 469 Y C 0.336 176.415 175.900 0.299 0.000 0.976 469 Y CA -0.642 57.546 58.100 0.145 0.000 1.044 469 Y CB 2.341 40.836 38.460 0.057 0.000 1.230 469 Y HN 0.715 nan 8.280 nan 0.000 0.455 470 V N 0.127 120.362 119.914 0.536 0.000 3.019 470 V HA 0.758 4.793 4.120 -0.141 0.000 0.317 470 V C -0.817 175.491 176.094 0.357 0.000 1.094 470 V CA -1.288 61.255 62.300 0.405 0.000 1.000 470 V CB 1.982 33.883 31.823 0.130 0.000 1.060 470 V HN 0.720 nan 8.190 nan 0.000 0.443 471 R N 2.051 122.576 120.500 0.042 0.000 2.346 471 R HA 0.649 4.904 4.340 -0.141 0.000 0.311 471 R C -0.613 175.589 176.300 -0.165 0.000 0.983 471 R CA -0.313 55.635 56.100 -0.254 0.000 0.880 471 R CB 0.961 30.934 30.300 -0.544 0.000 1.100 471 R HN 0.976 nan 8.270 nan 0.000 0.453 472 K N 3.312 123.640 120.400 -0.121 0.000 2.525 472 K HA 0.166 4.402 4.320 -0.141 0.000 0.254 472 K C -1.220 175.349 176.600 -0.051 0.000 0.934 472 K CA -0.500 55.747 56.287 -0.067 0.000 0.802 472 K CB 1.272 33.786 32.500 0.022 0.000 1.295 472 K HN 0.720 nan 8.250 nan 0.000 0.433 473 D N 3.042 123.411 120.400 -0.052 0.000 2.755 473 D HA -0.202 4.353 4.640 -0.141 0.000 0.227 473 D C 0.690 176.953 176.300 -0.062 0.000 1.211 473 D CA 1.964 55.939 54.000 -0.042 0.000 0.663 473 D CB -1.193 39.603 40.800 -0.008 0.000 0.983 473 D HN 1.068 nan 8.370 nan 0.000 0.407 474 G N 0.018 108.751 108.800 -0.111 0.000 2.168 474 G HA2 -0.329 3.546 3.960 -0.141 0.000 0.257 474 G HA3 -0.329 3.546 3.960 -0.141 0.000 0.257 474 G C 0.082 174.890 174.900 -0.153 0.000 0.997 474 G CA 0.871 45.890 45.100 -0.135 0.000 0.708 474 G HN 0.765 nan 8.290 nan 0.000 0.520 475 E N -0.773 119.335 120.200 -0.153 0.000 2.343 475 E HA 0.445 4.710 4.350 -0.141 0.000 0.270 475 E C -0.930 175.595 176.600 -0.126 0.000 0.895 475 E CA -1.623 54.716 56.400 -0.101 0.000 0.767 475 E CB 0.961 30.678 29.700 0.028 0.000 1.248 475 E HN 0.256 nan 8.360 nan 0.000 0.440 476 W N 1.946 123.289 121.300 0.072 0.000 2.437 476 W HA 0.361 4.939 4.660 -0.137 0.000 0.312 476 W C -0.447 176.260 176.519 0.312 0.000 1.242 476 W CA -0.536 56.889 57.345 0.134 0.000 1.340 476 W CB 1.169 30.589 29.460 -0.067 0.000 1.327 476 W HN 0.159 nan 8.180 nan 0.000 0.476 477 V N 5.764 126.052 119.914 0.622 0.000 2.459 477 V HA 0.296 4.331 4.120 -0.141 0.000 0.295 477 V C 0.247 176.603 176.094 0.436 0.000 1.029 477 V CA -1.373 61.227 62.300 0.501 0.000 0.874 477 V CB 1.281 33.409 31.823 0.508 0.000 0.985 477 V HN 0.303 nan 8.190 nan 0.000 0.438 478 L N 3.947 125.244 121.223 0.123 0.000 2.540 478 L HA -0.020 4.235 4.340 -0.141 0.000 0.276 478 L C 1.546 178.430 176.870 0.023 0.000 1.212 478 L CA -0.035 54.679 54.840 -0.209 0.000 0.893 478 L CB 0.195 42.094 42.059 -0.267 0.000 1.138 478 L HN 0.665 nan 8.230 nan 0.000 0.491 479 L N 3.507 124.738 121.223 0.015 0.000 1.997 479 L HA -0.271 3.984 4.340 -0.141 0.000 0.216 479 L C 2.548 179.504 176.870 0.143 0.000 1.074 479 L CA 2.401 57.338 54.840 0.162 0.000 0.763 479 L CB -0.662 41.437 42.059 0.067 0.000 0.890 479 L HN 0.902 nan 8.230 nan 0.000 0.434 480 S N -2.912 112.784 115.700 -0.006 0.000 2.537 480 S HA -0.157 4.229 4.470 -0.141 0.000 0.240 480 S C 1.673 176.206 174.600 -0.112 0.000 0.981 480 S CA 1.234 59.412 58.200 -0.038 0.000 0.948 480 S CB -1.216 61.946 63.200 -0.063 0.000 0.759 480 S HN 0.595 nan 8.310 nan 0.000 0.531 481 T N 1.288 115.689 114.554 -0.255 0.000 2.915 481 T HA 0.107 4.372 4.350 -0.141 0.000 0.269 481 T C 0.668 174.988 174.700 -0.634 0.000 1.071 481 T CA 1.173 62.930 62.100 -0.571 0.000 1.132 481 T CB -0.359 67.933 68.868 -0.960 0.000 0.878 481 T HN 0.645 nan 8.240 nan 0.000 0.479 482 F N -0.186 119.763 119.950 -0.002 0.000 2.724 482 F HA 0.450 4.893 4.527 -0.140 0.000 0.306 482 F C 0.853 176.653 175.800 0.000 0.000 1.100 482 F CA -0.503 57.499 58.000 0.003 0.000 1.255 482 F CB -0.123 38.883 39.000 0.010 0.000 1.072 482 F HN 0.001 nan 8.300 nan 0.000 0.589 483 L N 0.000 121.299 121.223 0.126 0.000 2.949 483 L HA 0.000 4.255 4.340 -0.141 0.000 0.249 483 L CA 0.000 54.880 54.840 0.067 0.000 0.813 483 L CB 0.000 42.088 42.059 0.048 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502