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 1mfq_1_C DATA FIRST_RESID 323 DATA SEQUENCE KHGQFTLRDM YEQFQNIMKM GPFSQILGMI PGFXXXXXXX XNEQESMARL DATA SEQUENCE KKLMTIMDSM NDQELDSTDG AKVFSKQPGR IQRVARGSGV STRDVQELLT DATA SEQUENCE QYTKFAQMVK KMGGIK 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 323 K HA 0.000 nan 4.320 nan 0.000 0.191 323 K C 0.000 176.511 176.600 -0.148 0.000 0.988 323 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 323 K CB 0.000 32.518 32.500 0.029 0.000 1.064 324 H N 1.442 120.543 119.070 0.051 0.000 2.379 324 H HA 0.204 4.760 4.556 -0.000 0.000 0.229 324 H C 0.459 175.812 175.328 0.041 0.000 1.423 324 H CA 0.535 56.606 56.048 0.038 0.000 1.375 324 H CB 1.251 31.030 29.762 0.030 0.000 1.592 324 H HN 1.013 nan 8.280 nan 0.000 0.507 325 G N 1.863 110.732 108.800 0.115 0.000 2.280 325 G HA2 -0.327 3.633 3.960 0.000 0.000 0.282 325 G HA3 -0.327 3.633 3.960 0.000 0.000 0.282 325 G C 0.424 175.380 174.900 0.092 0.000 1.000 325 G CA 1.188 46.338 45.100 0.083 0.000 0.751 325 G HN 0.507 nan 8.290 nan 0.000 0.515 326 Q N -2.557 117.325 119.800 0.136 0.000 3.331 326 Q HA 0.832 5.172 4.340 0.000 0.000 0.279 326 Q C -1.253 174.916 176.000 0.280 0.000 1.025 326 Q CA -0.957 54.941 55.803 0.159 0.000 0.743 326 Q CB 1.317 30.138 28.738 0.139 0.000 2.725 326 Q HN 0.394 nan 8.270 nan 0.000 0.380 327 F N 1.519 121.487 119.950 0.029 0.000 3.055 327 F HA 0.249 4.776 4.527 -0.000 0.000 0.358 327 F C -0.989 174.817 175.800 0.011 0.000 1.262 327 F CA -0.458 57.553 58.000 0.019 0.000 1.172 327 F CB 0.945 39.955 39.000 0.017 0.000 1.503 327 F HN 0.468 nan 8.300 nan 0.000 0.621 328 T N 2.028 116.449 114.554 -0.222 0.000 2.944 328 T HA 0.494 4.844 4.350 0.000 0.000 0.284 328 T C 1.325 175.750 174.700 -0.458 0.000 1.010 328 T CA -0.747 61.196 62.100 -0.261 0.000 1.025 328 T CB 1.548 70.344 68.868 -0.120 0.000 1.079 328 T HN 0.543 nan 8.240 nan 0.000 0.516 329 L N 0.060 121.094 121.223 -0.314 0.000 2.127 329 L HA -0.024 4.316 4.340 0.000 0.000 0.211 329 L C 3.065 179.785 176.870 -0.251 0.000 1.089 329 L CA 1.403 56.060 54.840 -0.306 0.000 0.757 329 L CB -0.503 41.436 42.059 -0.200 0.000 0.899 329 L HN 0.748 nan 8.230 nan 0.000 0.434 330 R N 0.195 120.584 120.500 -0.184 0.000 2.096 330 R HA -0.176 4.164 4.340 0.000 0.000 0.235 330 R C 1.872 178.141 176.300 -0.051 0.000 1.127 330 R CA 1.647 57.691 56.100 -0.094 0.000 0.968 330 R CB -0.273 29.983 30.300 -0.074 0.000 0.861 330 R HN 0.295 nan 8.270 nan 0.000 0.440 331 D N 0.308 120.615 120.400 -0.155 0.000 2.087 331 D HA -0.249 4.391 4.640 0.000 0.000 0.192 331 D C 1.831 178.062 176.300 -0.115 0.000 0.993 331 D CA 1.867 55.811 54.000 -0.093 0.000 0.828 331 D CB -0.335 40.407 40.800 -0.097 0.000 0.968 331 D HN 0.311 nan 8.370 nan 0.000 0.448 332 M N -0.354 118.987 119.600 -0.432 0.000 2.106 332 M HA -0.287 4.193 4.480 0.000 0.000 0.259 332 M C 2.276 178.302 176.300 -0.456 0.000 1.068 332 M CA 1.528 56.596 55.300 -0.387 0.000 1.100 332 M CB -0.195 32.061 32.600 -0.572 0.000 1.351 332 M HN 0.065 nan 8.290 nan 0.000 0.404 333 Y N 1.202 121.243 120.300 -0.433 0.000 2.049 333 Y HA -0.296 4.254 4.550 -0.000 0.000 0.277 333 Y C 2.003 177.838 175.900 -0.108 0.000 1.143 333 Y CA 2.499 60.413 58.100 -0.310 0.000 1.115 333 Y CB -0.612 37.728 38.460 -0.200 0.000 0.975 333 Y HN 0.349 nan 8.280 nan 0.000 0.487 334 E N -0.467 119.736 120.200 0.005 0.000 2.147 334 E HA -0.306 4.044 4.350 0.000 0.000 0.199 334 E C 2.170 178.761 176.600 -0.016 0.000 1.005 334 E CA 1.373 57.764 56.400 -0.016 0.000 0.810 334 E CB -0.164 29.580 29.700 0.073 0.000 0.736 334 E HN 0.526 nan 8.360 nan 0.000 0.460 335 Q N -0.154 119.684 119.800 0.064 0.000 2.016 335 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 335 Q C 2.117 178.253 176.000 0.226 0.000 0.978 335 Q CA 1.165 57.065 55.803 0.161 0.000 0.833 335 Q CB -0.400 28.501 28.738 0.271 0.000 0.895 335 Q HN 0.286 nan 8.270 nan 0.000 0.427 336 F N 1.360 121.260 119.950 -0.082 0.000 2.161 336 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 336 F C 2.576 178.273 175.800 -0.171 0.000 1.089 336 F CA 1.330 59.264 58.000 -0.111 0.000 1.282 336 F CB -0.986 37.937 39.000 -0.128 0.000 1.010 336 F HN 0.261 nan 8.300 nan 0.000 0.485 337 Q N 0.268 120.018 119.800 -0.084 0.000 2.084 337 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 337 Q C 2.056 178.018 176.000 -0.063 0.000 0.978 337 Q CA 1.679 57.381 55.803 -0.169 0.000 0.844 337 Q CB -0.084 28.466 28.738 -0.313 0.000 0.898 337 Q HN 0.274 nan 8.270 nan 0.000 0.426 338 N N 0.667 119.350 118.700 -0.028 0.000 2.084 338 N HA -0.145 4.595 4.740 0.000 0.000 0.190 338 N C 1.717 177.218 175.510 -0.015 0.000 1.030 338 N CA 1.446 54.485 53.050 -0.020 0.000 0.849 338 N CB -0.306 38.178 38.487 -0.004 0.000 1.012 338 N HN 0.372 nan 8.380 nan 0.000 0.423 339 I N 0.632 121.199 120.570 -0.005 0.000 2.953 339 I HA -0.207 3.963 4.170 0.000 0.000 0.271 339 I C 1.736 177.841 176.117 -0.019 0.000 1.286 339 I CA 0.495 61.784 61.300 -0.019 0.000 1.449 339 I CB -0.157 37.814 38.000 -0.048 0.000 1.086 339 I HN 0.096 nan 8.210 nan 0.000 0.483 340 M N 1.065 120.655 119.600 -0.016 0.000 2.171 340 M HA -0.053 4.427 4.480 0.000 0.000 0.260 340 M C 1.603 177.912 176.300 0.015 0.000 1.087 340 M CA 1.387 56.682 55.300 -0.008 0.000 1.154 340 M CB -0.949 31.642 32.600 -0.016 0.000 1.331 340 M HN 0.181 nan 8.290 nan 0.000 0.431 341 K N -0.114 120.296 120.400 0.017 0.000 3.319 341 K HA 0.002 4.322 4.320 0.000 0.000 0.296 341 K C 0.830 177.477 176.600 0.077 0.000 0.916 341 K CA 0.271 56.589 56.287 0.051 0.000 1.103 341 K CB -0.300 32.218 32.500 0.029 0.000 1.142 341 K HN 0.142 nan 8.250 nan 0.000 0.416 342 M N 0.678 120.320 119.600 0.069 0.000 2.449 342 M HA 0.198 4.678 4.480 0.000 0.000 0.178 342 M C 2.106 178.475 176.300 0.115 0.000 1.388 342 M CA 1.403 56.756 55.300 0.088 0.000 1.295 342 M CB -0.724 31.900 32.600 0.040 0.000 0.912 342 M HN 0.330 nan 8.290 nan 0.000 0.469 343 G N 0.767 109.602 108.800 0.059 0.000 2.663 343 G HA2 -0.260 3.700 3.960 0.000 0.000 0.222 343 G HA3 -0.260 3.700 3.960 0.000 0.000 0.222 343 G C -1.355 173.571 174.900 0.044 0.000 1.146 343 G CA 1.463 46.584 45.100 0.036 0.000 0.764 343 G HN 0.379 nan 8.290 nan 0.000 0.608 344 P HA -0.110 nan 4.420 nan 0.000 0.205 344 P C 1.691 179.049 177.300 0.097 0.000 1.193 344 P CA 0.856 64.000 63.100 0.073 0.000 0.929 344 P CB -0.317 31.442 31.700 0.097 0.000 0.772 345 F N 0.213 120.181 119.950 0.030 0.000 2.141 345 F HA -0.284 4.243 4.527 -0.000 0.000 0.300 345 F C 2.465 178.272 175.800 0.013 0.000 1.079 345 F CA 2.105 60.140 58.000 0.057 0.000 1.264 345 F CB -0.836 38.214 39.000 0.084 0.000 1.011 345 F HN -0.099 nan 8.300 nan 0.000 0.487 346 S N -0.572 115.202 115.700 0.123 0.000 2.355 346 S HA -0.222 4.248 4.470 0.000 0.000 0.222 346 S C 1.840 176.366 174.600 -0.123 0.000 1.031 346 S CA 1.430 59.636 58.200 0.009 0.000 0.993 346 S CB -0.289 62.940 63.200 0.049 0.000 0.859 346 S HN 0.491 nan 8.310 nan 0.000 0.453 347 Q N 0.623 120.364 119.800 -0.097 0.000 2.472 347 Q HA 0.301 4.641 4.340 0.000 0.000 0.208 347 Q C 1.529 177.428 176.000 -0.169 0.000 0.958 347 Q CA 0.538 56.264 55.803 -0.129 0.000 0.932 347 Q CB -0.282 28.408 28.738 -0.080 0.000 1.007 347 Q HN 0.646 nan 8.270 nan 0.000 0.508 348 I N -0.833 119.607 120.570 -0.216 0.000 3.419 348 I HA -0.075 4.095 4.170 0.000 0.000 0.286 348 I C 0.946 176.829 176.117 -0.391 0.000 1.268 348 I CA 0.377 61.523 61.300 -0.257 0.000 1.414 348 I CB 0.096 37.948 38.000 -0.246 0.000 1.074 348 I HN 0.125 nan 8.210 nan 0.000 0.457 349 L N 0.685 121.647 121.223 -0.434 0.000 2.599 349 L HA 0.143 4.483 4.340 0.000 0.000 0.230 349 L C 2.380 179.077 176.870 -0.290 0.000 1.141 349 L CA 0.092 54.682 54.840 -0.418 0.000 0.877 349 L CB -0.777 41.084 42.059 -0.331 0.000 1.009 349 L HN 0.244 nan 8.230 nan 0.000 0.447 350 G N 0.900 109.530 108.800 -0.283 0.000 2.679 350 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 350 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 350 G C 0.927 175.708 174.900 -0.198 0.000 1.267 350 G CA 0.409 45.342 45.100 -0.278 0.000 0.799 350 G HN 0.262 nan 8.290 nan 0.000 0.606 351 M N 1.370 120.903 119.600 -0.113 0.000 3.561 351 M HA 0.520 5.000 4.480 0.000 0.000 0.230 351 M C -1.012 175.286 176.300 -0.003 0.000 1.387 351 M CA -0.332 54.947 55.300 -0.034 0.000 1.570 351 M CB -0.534 32.044 32.600 -0.037 0.000 1.057 351 M HN 0.133 nan 8.290 nan 0.000 0.607 352 I N 3.203 123.823 120.570 0.083 0.000 2.605 352 I HA 0.285 4.455 4.170 0.000 0.000 0.276 352 I C -2.352 173.846 176.117 0.136 0.000 1.161 352 I CA -1.591 59.743 61.300 0.056 0.000 1.064 352 I CB 1.565 39.523 38.000 -0.070 0.000 1.238 352 I HN 0.214 nan 8.210 nan 0.000 0.487 353 P HA 0.080 nan 4.420 nan 0.000 0.250 353 P C 0.653 177.788 177.300 -0.274 0.000 1.198 353 P CA 0.650 63.645 63.100 -0.175 0.000 1.118 353 P CB 0.041 31.681 31.700 -0.100 0.000 1.208 354 G N 2.308 110.821 108.800 -0.478 0.000 3.643 354 G HA2 0.208 4.168 3.960 0.000 0.000 0.232 354 G HA3 0.208 4.168 3.960 0.000 0.000 0.232 354 G C -0.590 174.191 174.900 -0.198 0.000 3.381 354 G CA -0.716 44.199 45.100 -0.307 0.000 0.783 354 G HN 0.337 nan 8.290 nan 0.000 0.357 365 E N 1.654 121.871 120.200 0.029 0.000 2.028 365 E HA -0.143 4.207 4.350 0.000 0.000 0.191 365 E C 1.917 178.533 176.600 0.027 0.000 0.988 365 E CA 1.672 58.088 56.400 0.028 0.000 0.799 365 E CB 0.180 29.891 29.700 0.018 0.000 0.755 365 E HN 0.414 nan 8.360 nan 0.000 0.447 366 Q N -0.059 119.753 119.800 0.020 0.000 2.079 366 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 366 Q C 1.377 177.388 176.000 0.019 0.000 0.974 366 Q CA 1.563 57.377 55.803 0.017 0.000 0.840 366 Q CB -0.038 28.707 28.738 0.012 0.000 0.898 366 Q HN 0.157 nan 8.270 nan 0.000 0.430 367 E N 0.033 120.244 120.200 0.019 0.000 2.515 367 E HA -0.102 4.248 4.350 0.000 0.000 0.201 367 E C 1.567 178.180 176.600 0.021 0.000 1.071 367 E CA 0.946 57.356 56.400 0.016 0.000 0.880 367 E CB 0.145 29.854 29.700 0.014 0.000 0.828 367 E HN 0.448 nan 8.360 nan 0.000 0.540 368 S N -0.950 114.770 115.700 0.033 0.000 2.510 368 S HA 0.011 4.481 4.470 0.000 0.000 0.230 368 S C 1.846 176.470 174.600 0.040 0.000 1.066 368 S CA -0.113 58.114 58.200 0.045 0.000 0.941 368 S CB -0.001 63.240 63.200 0.070 0.000 0.829 368 S HN -0.010 nan 8.310 nan 0.000 0.530 369 M N 2.581 122.202 119.600 0.037 0.000 2.103 369 M HA -0.101 4.379 4.480 0.000 0.000 0.255 369 M C 2.569 178.886 176.300 0.027 0.000 1.074 369 M CA 1.991 57.311 55.300 0.033 0.000 1.090 369 M CB -2.011 30.605 32.600 0.026 0.000 1.325 369 M HN 0.613 nan 8.290 nan 0.000 0.403 370 A N 0.285 123.117 122.820 0.020 0.000 1.851 370 A HA -0.210 4.110 4.320 0.000 0.000 0.216 370 A C 2.226 179.819 177.584 0.015 0.000 1.195 370 A CA 2.011 54.056 52.037 0.014 0.000 0.622 370 A CB -0.761 18.244 19.000 0.008 0.000 0.831 370 A HN 0.531 nan 8.150 nan 0.000 0.444 371 R N -0.756 119.752 120.500 0.014 0.000 2.154 371 R HA -0.118 4.222 4.340 0.000 0.000 0.248 371 R C 1.785 178.100 176.300 0.026 0.000 1.155 371 R CA 1.304 57.411 56.100 0.011 0.000 0.979 371 R CB -0.425 29.877 30.300 0.003 0.000 0.869 371 R HN 0.387 nan 8.270 nan 0.000 0.452 372 L N 0.542 121.788 121.223 0.039 0.000 2.209 372 L HA -0.034 4.306 4.340 0.000 0.000 0.207 372 L C 2.275 179.172 176.870 0.044 0.000 1.094 372 L CA 1.413 56.286 54.840 0.056 0.000 0.790 372 L CB -0.674 41.428 42.059 0.071 0.000 0.932 372 L HN 0.158 nan 8.230 nan 0.000 0.447 373 K N 0.537 120.956 120.400 0.031 0.000 2.116 373 K HA -0.182 4.138 4.320 0.000 0.000 0.203 373 K C 2.130 178.740 176.600 0.017 0.000 1.052 373 K CA 0.934 57.235 56.287 0.023 0.000 0.952 373 K CB 0.271 32.781 32.500 0.017 0.000 0.729 373 K HN 0.059 nan 8.250 nan 0.000 0.446 374 K N 1.017 121.425 120.400 0.014 0.000 1.978 374 K HA -0.148 4.172 4.320 0.000 0.000 0.214 374 K C 2.025 178.629 176.600 0.007 0.000 1.049 374 K CA 1.624 57.915 56.287 0.006 0.000 0.939 374 K CB -0.280 32.221 32.500 0.002 0.000 0.721 374 K HN 0.116 nan 8.250 nan 0.000 0.441 375 L N 0.581 121.813 121.223 0.014 0.000 2.151 375 L HA -0.289 4.051 4.340 0.000 0.000 0.215 375 L C 2.649 179.529 176.870 0.017 0.000 1.084 375 L CA 1.567 56.418 54.840 0.018 0.000 0.764 375 L CB -0.382 41.705 42.059 0.045 0.000 0.891 375 L HN 0.449 nan 8.230 nan 0.000 0.435 376 M N -1.109 118.505 119.600 0.023 0.000 2.160 376 M HA -0.127 4.353 4.480 0.000 0.000 0.264 376 M C 2.486 178.790 176.300 0.007 0.000 1.073 376 M CA 2.082 57.393 55.300 0.019 0.000 1.142 376 M CB -0.612 32.002 32.600 0.024 0.000 1.358 376 M HN 0.411 nan 8.290 nan 0.000 0.422 377 T N -0.175 114.382 114.554 0.005 0.000 2.720 377 T HA -0.121 4.229 4.350 0.000 0.000 0.268 377 T C 1.718 176.414 174.700 -0.006 0.000 1.037 377 T CA 1.166 63.266 62.100 0.001 0.000 1.144 377 T CB -0.850 68.019 68.868 0.001 0.000 0.864 377 T HN 0.306 nan 8.240 nan 0.000 0.444 378 I N 1.190 121.752 120.570 -0.013 0.000 2.151 378 I HA -0.199 3.971 4.170 0.000 0.000 0.243 378 I C 2.793 178.891 176.117 -0.033 0.000 1.080 378 I CA 1.902 63.185 61.300 -0.029 0.000 1.339 378 I CB -0.439 37.532 38.000 -0.048 0.000 1.039 378 I HN 0.295 nan 8.210 nan 0.000 0.409 379 M N -0.097 119.485 119.600 -0.030 0.000 2.374 379 M HA -0.165 4.315 4.480 0.000 0.000 0.264 379 M C 1.190 177.488 176.300 -0.003 0.000 1.067 379 M CA 1.178 56.462 55.300 -0.026 0.000 1.103 379 M CB -0.511 32.077 32.600 -0.021 0.000 1.402 379 M HN 0.149 nan 8.290 nan 0.000 0.444 380 D N 0.074 120.474 120.400 -0.001 0.000 2.384 380 D HA -0.060 4.580 4.640 0.000 0.000 0.222 380 D C 1.477 177.783 176.300 0.010 0.000 0.976 380 D CA 0.890 54.893 54.000 0.005 0.000 0.915 380 D CB 0.024 40.826 40.800 0.004 0.000 0.896 380 D HN 0.236 nan 8.370 nan 0.000 0.523 381 S N -0.582 115.125 115.700 0.012 0.000 2.524 381 S HA 0.171 4.641 4.470 0.000 0.000 0.215 381 S C 0.991 175.619 174.600 0.046 0.000 0.986 381 S CA -0.242 57.972 58.200 0.023 0.000 0.911 381 S CB 0.664 63.876 63.200 0.020 0.000 0.805 381 S HN 0.174 nan 8.310 nan 0.000 0.501 382 M N 2.856 122.489 119.600 0.055 0.000 2.227 382 M HA 0.290 4.770 4.480 0.000 0.000 0.316 382 M C 0.181 176.519 176.300 0.065 0.000 1.144 382 M CA -0.484 54.880 55.300 0.107 0.000 1.121 382 M CB 0.234 32.913 32.600 0.132 0.000 1.440 382 M HN 0.138 nan 8.290 nan 0.000 0.473 383 N N -0.196 118.540 118.700 0.060 0.000 2.485 383 N HA 0.209 4.949 4.740 0.000 0.000 0.280 383 N C -0.166 175.354 175.510 0.017 0.000 1.205 383 N CA -0.553 52.512 53.050 0.024 0.000 0.959 383 N CB 0.481 38.971 38.487 0.005 0.000 1.206 383 N HN 0.441 nan 8.380 nan 0.000 0.545 384 D N -0.021 120.383 120.400 0.006 0.000 2.137 384 D HA -0.208 4.432 4.640 0.000 0.000 0.189 384 D C 1.532 177.830 176.300 -0.002 0.000 0.998 384 D CA 1.776 55.777 54.000 0.002 0.000 0.839 384 D CB -0.190 40.609 40.800 -0.001 0.000 0.962 384 D HN 0.612 nan 8.370 nan 0.000 0.446 385 Q N 0.315 120.107 119.800 -0.013 0.000 2.173 385 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 385 Q C 2.099 178.082 176.000 -0.029 0.000 0.989 385 Q CA 1.222 57.011 55.803 -0.024 0.000 0.872 385 Q CB -0.229 28.487 28.738 -0.038 0.000 0.909 385 Q HN 0.527 nan 8.270 nan 0.000 0.420 386 E N 0.414 120.598 120.200 -0.026 0.000 2.046 386 E HA -0.078 4.272 4.350 0.000 0.000 0.190 386 E C 2.210 178.838 176.600 0.047 0.000 0.982 386 E CA 0.438 56.834 56.400 -0.007 0.000 0.800 386 E CB 0.001 29.724 29.700 0.037 0.000 0.756 386 E HN 0.240 nan 8.360 nan 0.000 0.449 387 L N 1.403 122.647 121.223 0.036 0.000 1.955 387 L HA -0.185 4.155 4.340 0.000 0.000 0.213 387 L C 0.875 177.746 176.870 0.001 0.000 1.072 387 L CA 1.007 55.853 54.840 0.011 0.000 0.755 387 L CB -0.387 41.678 42.059 0.009 0.000 0.888 387 L HN 0.117 nan 8.230 nan 0.000 0.432 388 D N 0.736 121.139 120.400 0.006 0.000 2.982 388 D HA 0.025 4.665 4.640 0.000 0.000 0.238 388 D C 0.127 176.436 176.300 0.015 0.000 1.168 388 D CA 0.308 54.314 54.000 0.011 0.000 0.947 388 D CB 0.104 40.908 40.800 0.008 0.000 1.147 388 D HN -0.002 nan 8.370 nan 0.000 0.450 389 S N -0.634 115.079 115.700 0.022 0.000 2.519 389 S HA 0.186 4.656 4.470 0.000 0.000 0.309 389 S C 1.362 176.005 174.600 0.071 0.000 1.100 389 S CA -0.573 57.646 58.200 0.032 0.000 1.059 389 S CB 1.622 64.833 63.200 0.018 0.000 1.008 389 S HN 0.042 nan 8.310 nan 0.000 0.478 390 T N 2.741 117.335 114.554 0.068 0.000 2.778 390 T HA -0.102 4.248 4.350 0.000 0.000 0.269 390 T C 0.290 175.070 174.700 0.134 0.000 1.050 390 T CA 1.775 63.927 62.100 0.087 0.000 1.137 390 T CB -0.246 68.655 68.868 0.054 0.000 0.860 390 T HN 0.666 nan 8.240 nan 0.000 0.468 391 D N -0.416 120.057 120.400 0.122 0.000 2.613 391 D HA 0.389 5.029 4.640 0.000 0.000 0.312 391 D C 1.206 177.601 176.300 0.159 0.000 1.202 391 D CA -0.149 53.947 54.000 0.160 0.000 0.825 391 D CB -0.030 40.832 40.800 0.104 0.000 1.113 391 D HN 0.159 nan 8.370 nan 0.000 0.502 392 G N 1.097 109.997 108.800 0.167 0.000 2.446 392 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 392 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 392 G C 1.596 176.639 174.900 0.239 0.000 1.168 392 G CA 1.026 46.192 45.100 0.109 0.000 0.771 392 G HN 0.507 nan 8.290 nan 0.000 0.551 393 A N 1.077 124.053 122.820 0.261 0.000 1.915 393 A HA -0.232 4.088 4.320 0.000 0.000 0.220 393 A C 2.210 179.922 177.584 0.214 0.000 1.198 393 A CA 2.665 54.855 52.037 0.255 0.000 0.647 393 A CB -0.541 18.620 19.000 0.268 0.000 0.825 393 A HN 0.505 nan 8.150 nan 0.000 0.456 394 K N -0.604 119.892 120.400 0.159 0.000 2.007 394 K HA -0.052 4.268 4.320 0.000 0.000 0.206 394 K C 1.755 178.392 176.600 0.062 0.000 1.047 394 K CA 1.477 57.823 56.287 0.099 0.000 0.937 394 K CB -0.502 32.039 32.500 0.068 0.000 0.718 394 K HN 0.161 nan 8.250 nan 0.000 0.438 395 V N 1.157 121.086 119.914 0.025 0.000 2.233 395 V HA -0.343 3.777 4.120 0.000 0.000 0.256 395 V C 2.260 178.261 176.094 -0.155 0.000 1.069 395 V CA 2.499 64.731 62.300 -0.113 0.000 1.054 395 V CB -0.844 30.837 31.823 -0.236 0.000 0.664 395 V HN 0.308 nan 8.190 nan 0.000 0.453 396 F N 0.704 120.649 119.950 -0.008 0.000 2.171 396 F HA -0.168 4.359 4.527 0.000 0.000 0.300 396 F C 2.623 178.426 175.800 0.004 0.000 1.090 396 F CA 1.680 59.676 58.000 -0.007 0.000 1.293 396 F CB -0.740 38.252 39.000 -0.014 0.000 1.013 396 F HN 0.070 nan 8.300 nan 0.000 0.486 397 S N 0.118 115.920 115.700 0.169 0.000 2.354 397 S HA -0.280 4.190 4.470 0.000 0.000 0.219 397 S C 1.981 176.616 174.600 0.059 0.000 1.035 397 S CA 1.734 59.996 58.200 0.104 0.000 1.037 397 S CB -0.473 62.778 63.200 0.085 0.000 0.956 397 S HN 0.177 nan 8.310 nan 0.000 0.428 398 K N 1.603 122.022 120.400 0.031 0.000 2.097 398 K HA -0.027 4.293 4.320 0.000 0.000 0.206 398 K C 0.631 177.226 176.600 -0.008 0.000 1.049 398 K CA 1.314 57.605 56.287 0.007 0.000 0.933 398 K CB -0.148 32.349 32.500 -0.006 0.000 0.717 398 K HN 0.374 nan 8.250 nan 0.000 0.442 399 Q N -0.062 119.720 119.800 -0.030 0.000 2.788 399 Q HA 0.213 4.553 4.340 0.000 0.000 0.261 399 Q C -2.221 173.771 176.000 -0.015 0.000 1.029 399 Q CA -1.812 53.965 55.803 -0.043 0.000 0.848 399 Q CB 1.594 30.275 28.738 -0.094 0.000 1.185 399 Q HN 0.087 nan 8.270 nan 0.000 0.482 400 P HA -0.215 nan 4.420 nan 0.000 0.217 400 P C 1.407 178.744 177.300 0.062 0.000 1.148 400 P CA 1.384 64.521 63.100 0.063 0.000 0.828 400 P CB 0.233 31.960 31.700 0.045 0.000 0.783 401 G N -0.022 108.794 108.800 0.028 0.000 2.475 401 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 401 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 401 G C 1.596 176.521 174.900 0.042 0.000 1.125 401 G CA 0.714 45.829 45.100 0.025 0.000 0.755 401 G HN 0.267 nan 8.290 nan 0.000 0.565 402 R N -0.241 120.277 120.500 0.031 0.000 2.096 402 R HA 0.074 4.414 4.340 0.000 0.000 0.235 402 R C 2.549 179.016 176.300 0.277 0.000 1.127 402 R CA 1.016 57.153 56.100 0.061 0.000 0.968 402 R CB -0.325 29.837 30.300 -0.230 0.000 0.861 402 R HN 0.394 nan 8.270 nan 0.000 0.440 403 I N 0.437 121.191 120.570 0.308 0.000 2.179 403 I HA -0.311 3.859 4.170 0.000 0.000 0.242 403 I C 2.631 178.816 176.117 0.113 0.000 1.088 403 I CA 1.375 62.812 61.300 0.230 0.000 1.357 403 I CB -0.283 37.810 38.000 0.155 0.000 1.051 403 I HN 0.263 nan 8.210 nan 0.000 0.409 404 Q N 0.839 120.691 119.800 0.087 0.000 2.050 404 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 404 Q C 2.390 178.421 176.000 0.052 0.000 0.980 404 Q CA 1.661 57.496 55.803 0.053 0.000 0.840 404 Q CB -0.083 28.679 28.738 0.039 0.000 0.898 404 Q HN 0.264 nan 8.270 nan 0.000 0.424 405 R N -0.589 119.950 120.500 0.064 0.000 2.091 405 R HA -0.159 4.181 4.340 0.000 0.000 0.238 405 R C 2.037 178.374 176.300 0.061 0.000 1.136 405 R CA 1.627 57.760 56.100 0.055 0.000 0.959 405 R CB -0.189 30.143 30.300 0.053 0.000 0.856 405 R HN 0.204 nan 8.270 nan 0.000 0.437 406 V N 0.917 120.886 119.914 0.092 0.000 2.307 406 V HA -0.201 3.919 4.120 0.000 0.000 0.245 406 V C 2.498 178.607 176.094 0.025 0.000 1.045 406 V CA 1.773 64.114 62.300 0.068 0.000 1.024 406 V CB -0.731 31.140 31.823 0.080 0.000 0.651 406 V HN 0.546 nan 8.190 nan 0.000 0.449 407 A N 0.489 123.321 122.820 0.019 0.000 1.842 407 A HA -0.306 4.014 4.320 0.000 0.000 0.217 407 A C 2.315 179.904 177.584 0.008 0.000 1.206 407 A CA 2.441 54.481 52.037 0.005 0.000 0.630 407 A CB -0.716 18.288 19.000 0.007 0.000 0.839 407 A HN 0.513 nan 8.150 nan 0.000 0.447 408 R N -1.030 119.479 120.500 0.014 0.000 2.117 408 R HA -0.145 4.195 4.340 0.000 0.000 0.243 408 R C 2.220 178.527 176.300 0.011 0.000 1.143 408 R CA 1.243 57.350 56.100 0.012 0.000 0.968 408 R CB -0.725 29.584 30.300 0.014 0.000 0.863 408 R HN 0.570 nan 8.270 nan 0.000 0.444 409 G N -0.051 108.759 108.800 0.016 0.000 2.509 409 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 409 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 409 G C 0.910 175.816 174.900 0.010 0.000 1.124 409 G CA 0.818 45.927 45.100 0.015 0.000 0.776 409 G HN 0.439 nan 8.290 nan 0.000 0.547 410 S N -1.231 114.472 115.700 0.006 0.000 2.741 410 S HA 0.426 4.896 4.470 0.000 0.000 0.247 410 S C 1.452 176.052 174.600 -0.001 0.000 1.050 410 S CA 0.565 58.765 58.200 0.001 0.000 1.025 410 S CB 0.324 63.521 63.200 -0.004 0.000 0.897 410 S HN 1.110 nan 8.310 nan 0.000 0.508 411 G N 0.958 109.759 108.800 0.001 0.000 2.420 411 G HA2 -0.252 3.708 3.960 0.000 0.000 0.305 411 G HA3 -0.252 3.708 3.960 0.000 0.000 0.305 411 G C 0.211 175.110 174.900 -0.003 0.000 0.971 411 G CA 0.826 45.926 45.100 0.000 0.000 0.843 411 G HN 0.991 nan 8.290 nan 0.000 0.512 412 V N -0.462 119.449 119.914 -0.005 0.000 3.193 412 V HA 0.862 4.982 4.120 0.000 0.000 0.320 412 V C 1.033 177.122 176.094 -0.008 0.000 1.112 412 V CA 0.261 62.556 62.300 -0.008 0.000 1.026 412 V CB 1.890 33.705 31.823 -0.014 0.000 1.128 412 V HN 1.024 nan 8.190 nan 0.000 0.452 413 S N 1.477 117.171 115.700 -0.010 0.000 2.645 413 S HA 0.207 4.677 4.470 0.000 0.000 0.266 413 S C 0.899 175.493 174.600 -0.010 0.000 1.258 413 S CA 0.397 58.592 58.200 -0.008 0.000 0.990 413 S CB 1.167 64.362 63.200 -0.009 0.000 0.967 413 S HN 0.822 nan 8.310 nan 0.000 0.556 414 T N 1.364 115.915 114.554 -0.006 0.000 2.812 414 T HA -0.026 4.324 4.350 0.000 0.000 0.264 414 T C 2.010 176.704 174.700 -0.011 0.000 1.042 414 T CA 1.183 63.280 62.100 -0.005 0.000 1.140 414 T CB -0.310 68.560 68.868 0.004 0.000 0.870 414 T HN 0.571 nan 8.240 nan 0.000 0.445 415 R N 1.225 121.720 120.500 -0.010 0.000 2.083 415 R HA -0.111 4.229 4.340 0.000 0.000 0.237 415 R C 2.253 178.540 176.300 -0.021 0.000 1.137 415 R CA 1.636 57.729 56.100 -0.012 0.000 0.951 415 R CB -0.466 29.828 30.300 -0.011 0.000 0.851 415 R HN 0.385 nan 8.270 nan 0.000 0.434 416 D N 0.395 120.781 120.400 -0.022 0.000 2.126 416 D HA -0.173 4.467 4.640 0.000 0.000 0.190 416 D C 2.023 178.298 176.300 -0.041 0.000 1.001 416 D CA 1.518 55.502 54.000 -0.028 0.000 0.841 416 D CB -0.329 40.457 40.800 -0.025 0.000 0.949 416 D HN 0.044 nan 8.370 nan 0.000 0.446 417 V N 1.022 120.905 119.914 -0.052 0.000 2.287 417 V HA -0.265 3.855 4.120 0.000 0.000 0.248 417 V C 2.545 178.579 176.094 -0.100 0.000 1.053 417 V CA 1.708 63.952 62.300 -0.094 0.000 1.027 417 V CB -0.586 31.177 31.823 -0.102 0.000 0.646 417 V HN 0.225 nan 8.190 nan 0.000 0.447 418 Q N -0.462 119.302 119.800 -0.059 0.000 2.170 418 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 418 Q C 2.278 178.263 176.000 -0.025 0.000 0.976 418 Q CA 1.635 57.415 55.803 -0.039 0.000 0.858 418 Q CB -0.153 28.578 28.738 -0.010 0.000 0.907 418 Q HN 0.727 nan 8.270 nan 0.000 0.433 419 E N 0.914 121.099 120.200 -0.025 0.000 2.031 419 E HA -0.185 4.165 4.350 0.000 0.000 0.193 419 E C 2.092 178.690 176.600 -0.005 0.000 0.994 419 E CA 0.863 57.255 56.400 -0.014 0.000 0.800 419 E CB -0.234 29.453 29.700 -0.021 0.000 0.752 419 E HN 0.297 nan 8.360 nan 0.000 0.447 420 L N 1.201 122.411 121.223 -0.021 0.000 2.081 420 L HA -0.226 4.114 4.340 0.000 0.000 0.212 420 L C 2.241 179.123 176.870 0.019 0.000 1.080 420 L CA 1.173 56.009 54.840 -0.007 0.000 0.754 420 L CB -0.112 41.917 42.059 -0.051 0.000 0.893 420 L HN 0.171 nan 8.230 nan 0.000 0.433 421 L N -0.414 120.792 121.223 -0.029 0.000 2.083 421 L HA -0.194 4.146 4.340 0.000 0.000 0.209 421 L C 2.777 179.728 176.870 0.134 0.000 1.083 421 L CA 1.846 56.691 54.840 0.010 0.000 0.752 421 L CB -0.898 41.123 42.059 -0.063 0.000 0.899 421 L HN 0.538 nan 8.230 nan 0.000 0.433 422 T N -3.369 111.235 114.554 0.082 0.000 2.812 422 T HA -0.204 4.146 4.350 0.000 0.000 0.264 422 T C 1.767 176.523 174.700 0.094 0.000 1.042 422 T CA 0.962 63.111 62.100 0.082 0.000 1.140 422 T CB -0.273 68.620 68.868 0.041 0.000 0.870 422 T HN 0.321 nan 8.240 nan 0.000 0.445 423 Q N -0.034 119.823 119.800 0.094 0.000 2.061 423 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 423 Q C 2.075 178.184 176.000 0.183 0.000 0.984 423 Q CA 1.975 57.839 55.803 0.101 0.000 0.846 423 Q CB -0.539 28.248 28.738 0.082 0.000 0.902 423 Q HN 0.781 nan 8.270 nan 0.000 0.421 424 Y N 1.408 121.777 120.300 0.115 0.000 2.193 424 Y HA -0.267 4.283 4.550 -0.000 0.000 0.285 424 Y C 2.046 178.021 175.900 0.125 0.000 1.166 424 Y CA 1.879 60.064 58.100 0.142 0.000 1.181 424 Y CB -0.403 38.097 38.460 0.066 0.000 0.976 424 Y HN -0.016 nan 8.280 nan 0.000 0.520 425 T N 0.319 114.851 114.554 -0.036 0.000 2.639 425 T HA -0.153 4.197 4.350 0.000 0.000 0.261 425 T C 1.719 176.360 174.700 -0.099 0.000 1.053 425 T CA 1.766 63.782 62.100 -0.140 0.000 1.158 425 T CB -0.245 68.638 68.868 0.025 0.000 0.863 425 T HN 0.069 nan 8.240 nan 0.000 0.413 426 K N 1.027 121.426 120.400 -0.002 0.000 2.059 426 K HA -0.044 4.276 4.320 0.000 0.000 0.212 426 K C 1.787 178.428 176.600 0.067 0.000 1.050 426 K CA 1.397 57.695 56.287 0.018 0.000 0.927 426 K CB -0.841 31.670 32.500 0.018 0.000 0.714 426 K HN 0.419 nan 8.250 nan 0.000 0.447 427 F N 0.155 120.035 119.950 -0.117 0.000 2.134 427 F HA -0.284 4.243 4.527 0.000 0.000 0.299 427 F C 2.006 177.710 175.800 -0.160 0.000 1.097 427 F CA 0.687 58.617 58.000 -0.117 0.000 1.264 427 F CB -0.032 38.923 39.000 -0.074 0.000 1.001 427 F HN 0.114 nan 8.300 nan 0.000 0.479 428 A N 0.472 123.208 122.820 -0.139 0.000 1.834 428 A HA -0.303 4.017 4.320 0.000 0.000 0.216 428 A C 1.901 179.429 177.584 -0.094 0.000 1.203 428 A CA 1.972 53.850 52.037 -0.266 0.000 0.621 428 A CB -1.268 17.460 19.000 -0.453 0.000 0.841 428 A HN 0.527 nan 8.150 nan 0.000 0.446 429 Q N -1.781 117.977 119.800 -0.070 0.000 2.156 429 Q HA -0.315 4.025 4.340 0.000 0.000 0.211 429 Q C 2.115 178.118 176.000 0.005 0.000 0.995 429 Q CA 2.191 57.979 55.803 -0.026 0.000 0.877 429 Q CB -0.369 28.359 28.738 -0.017 0.000 0.920 429 Q HN 0.686 nan 8.270 nan 0.000 0.416 430 M N -0.192 119.433 119.600 0.042 0.000 2.066 430 M HA -0.171 4.309 4.480 0.000 0.000 0.259 430 M C 2.038 178.375 176.300 0.062 0.000 1.074 430 M CA 1.499 56.834 55.300 0.058 0.000 1.114 430 M CB -0.389 32.267 32.600 0.095 0.000 1.306 430 M HN 0.053 nan 8.290 nan 0.000 0.411 431 V N 0.584 120.554 119.914 0.095 0.000 2.363 431 V HA -0.408 3.712 4.120 0.000 0.000 0.254 431 V C 2.261 178.365 176.094 0.016 0.000 1.074 431 V CA 2.237 64.568 62.300 0.051 0.000 1.069 431 V CB -1.098 30.707 31.823 -0.031 0.000 0.659 431 V HN 0.497 nan 8.190 nan 0.000 0.455 432 K N 0.012 120.412 120.400 -0.000 0.000 2.009 432 K HA -0.213 4.107 4.320 0.000 0.000 0.210 432 K C 2.195 178.798 176.600 0.006 0.000 1.049 432 K CA 1.683 57.968 56.287 -0.003 0.000 0.929 432 K CB -0.294 32.200 32.500 -0.010 0.000 0.714 432 K HN 0.422 nan 8.250 nan 0.000 0.440 433 K N -0.345 120.060 120.400 0.008 0.000 2.360 433 K HA -0.148 4.172 4.320 0.000 0.000 0.201 433 K C 1.410 178.017 176.600 0.011 0.000 1.046 433 K CA 1.168 57.460 56.287 0.008 0.000 0.940 433 K CB 0.026 32.530 32.500 0.007 0.000 0.748 433 K HN 0.071 nan 8.250 nan 0.000 0.465 434 M N -2.600 117.011 119.600 0.017 0.000 3.178 434 M HA 0.205 4.685 4.480 0.000 0.000 0.175 434 M C 1.512 177.825 176.300 0.022 0.000 1.704 434 M CA 0.989 56.301 55.300 0.021 0.000 1.550 434 M CB -0.237 32.379 32.600 0.028 0.000 0.891 434 M HN 0.055 nan 8.290 nan 0.000 0.568 435 G N -2.371 106.446 108.800 0.029 0.000 2.691 435 G HA2 0.521 4.481 3.960 0.000 0.000 0.169 435 G HA3 0.521 4.481 3.960 0.000 0.000 0.169 435 G C 0.606 175.520 174.900 0.025 0.000 1.638 435 G CA 0.559 45.675 45.100 0.027 0.000 0.822 435 G HN 0.721 nan 8.290 nan 0.000 0.768 436 G N -0.283 108.539 108.800 0.036 0.000 4.373 436 G HA2 -0.040 3.920 3.960 0.000 0.000 0.195 436 G HA3 -0.040 3.920 3.960 0.000 0.000 0.195 436 G C 1.308 176.233 174.900 0.043 0.000 1.377 436 G CA 0.420 45.536 45.100 0.028 0.000 0.858 436 G HN 0.431 nan 8.290 nan 0.000 0.307 437 I N 0.783 121.377 120.570 0.039 0.000 2.364 437 I HA 0.273 4.443 4.170 0.000 0.000 0.241 437 I C 1.247 177.399 176.117 0.058 0.000 1.082 437 I CA 1.074 62.399 61.300 0.041 0.000 1.401 437 I CB -0.381 37.638 38.000 0.030 0.000 1.126 437 I HN 0.205 nan 8.210 nan 0.000 0.429 438 K N 0.000 120.434 120.400 0.056 0.000 2.780 438 K HA 0.000 4.320 4.320 0.000 0.000 0.191 438 K CA 0.000 56.324 56.287 0.061 0.000 0.838 438 K CB 0.000 32.552 32.500 0.086 0.000 1.064 438 K HN 0.000 nan 8.250 nan 0.000 0.543