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 2x9a_1_B DATA FIRST_RESID 332 DATA SEQUENCE SGADINNYAG QIKSAIESKF YDASSYAGKT cTLRIKLAPD GMLLDIKPEG DATA SEQUENCE GDPALcQAAL AAAKLAKIPK PPSQAVYEVF KNAPLDFKPA 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 332 S HA 0.000 nan 4.470 nan 0.000 0.327 332 S C 0.000 174.617 174.600 0.028 0.000 1.055 332 S CA 0.000 58.209 58.200 0.016 0.000 1.107 332 S CB 0.000 63.211 63.200 0.018 0.000 0.593 333 G N 2.464 111.279 108.800 0.024 0.000 2.422 333 G HA2 0.129 4.089 3.960 0.001 0.000 0.218 333 G HA3 0.129 4.089 3.960 0.001 0.000 0.218 333 G C 1.489 176.420 174.900 0.051 0.000 1.140 333 G CA 1.092 46.212 45.100 0.033 0.000 0.775 333 G HN 1.157 nan 8.290 nan 0.000 0.545 334 A N 1.175 124.021 122.820 0.044 0.000 1.872 334 A HA 0.013 4.334 4.320 0.001 0.000 0.214 334 A C 2.078 179.704 177.584 0.069 0.000 1.187 334 A CA 1.937 54.004 52.037 0.049 0.000 0.614 334 A CB -0.399 18.622 19.000 0.034 0.000 0.826 334 A HN 0.237 nan 8.150 nan 0.000 0.442 335 D N 0.179 120.620 120.400 0.068 0.000 2.149 335 D HA -0.145 4.496 4.640 0.001 0.000 0.198 335 D C 1.785 178.180 176.300 0.157 0.000 0.990 335 D CA 1.166 55.218 54.000 0.088 0.000 0.839 335 D CB -0.311 40.523 40.800 0.057 0.000 0.948 335 D HN 0.528 nan 8.370 nan 0.000 0.460 336 I N 0.644 121.316 120.570 0.169 0.000 2.202 336 I HA -0.224 3.947 4.170 0.001 0.000 0.242 336 I C 2.326 178.646 176.117 0.337 0.000 1.091 336 I CA 0.841 62.321 61.300 0.300 0.000 1.368 336 I CB -0.283 37.825 38.000 0.180 0.000 1.058 336 I HN 0.063 nan 8.210 nan 0.000 0.410 337 N N 1.214 120.030 118.700 0.193 0.000 2.142 337 N HA -0.190 4.551 4.740 0.001 0.000 0.186 337 N C 1.549 177.108 175.510 0.082 0.000 1.023 337 N CA 1.374 54.503 53.050 0.132 0.000 0.852 337 N CB -0.054 38.482 38.487 0.081 0.000 0.998 337 N HN 0.295 nan 8.380 nan 0.000 0.424 338 N N 0.217 118.972 118.700 0.091 0.000 2.166 338 N HA -0.164 4.577 4.740 0.001 0.000 0.186 338 N C 1.472 177.025 175.510 0.072 0.000 1.019 338 N CA 0.726 53.815 53.050 0.066 0.000 0.856 338 N CB -0.733 37.797 38.487 0.071 0.000 0.993 338 N HN 0.399 nan 8.380 nan 0.000 0.426 339 Y N 1.534 121.817 120.300 -0.028 0.000 2.200 339 Y HA 0.004 4.554 4.550 0.001 0.000 0.290 339 Y C 2.256 177.996 175.900 -0.266 0.000 1.137 339 Y CA 1.129 59.169 58.100 -0.100 0.000 1.163 339 Y CB -0.634 37.805 38.460 -0.036 0.000 0.988 339 Y HN 0.062 nan 8.280 nan 0.000 0.518 340 A N 0.061 122.681 122.820 -0.334 0.000 1.892 340 A HA -0.192 4.129 4.320 0.001 0.000 0.218 340 A C 2.525 179.898 177.584 -0.352 0.000 1.188 340 A CA 1.982 53.706 52.037 -0.521 0.000 0.631 340 A CB -1.715 17.161 19.000 -0.206 0.000 0.822 340 A HN 0.567 nan 8.150 nan 0.000 0.447 341 G N -1.321 107.361 108.800 -0.197 0.000 2.432 341 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 341 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 341 G C 1.601 176.394 174.900 -0.178 0.000 1.135 341 G CA 1.003 46.013 45.100 -0.150 0.000 0.767 341 G HN 0.662 nan 8.290 nan 0.000 0.550 342 Q N -0.485 119.181 119.800 -0.224 0.000 2.137 342 Q HA 0.149 4.489 4.340 0.001 0.000 0.198 342 Q C 2.596 178.416 176.000 -0.299 0.000 0.960 342 Q CA 0.401 56.075 55.803 -0.216 0.000 0.847 342 Q CB -0.052 28.586 28.738 -0.167 0.000 0.915 342 Q HN 0.509 nan 8.270 nan 0.000 0.448 343 I N 1.138 121.420 120.570 -0.480 0.000 2.179 343 I HA -0.313 3.857 4.170 0.001 0.000 0.242 343 I C 2.528 178.474 176.117 -0.284 0.000 1.088 343 I CA 1.305 62.344 61.300 -0.434 0.000 1.357 343 I CB -0.338 37.319 38.000 -0.572 0.000 1.051 343 I HN 0.171 nan 8.210 nan 0.000 0.409 344 K N 1.006 121.237 120.400 -0.282 0.000 2.057 344 K HA -0.222 4.099 4.320 0.001 0.000 0.207 344 K C 2.326 178.823 176.600 -0.173 0.000 1.049 344 K CA 1.993 58.139 56.287 -0.235 0.000 0.931 344 K CB -0.148 32.220 32.500 -0.220 0.000 0.714 344 K HN 0.258 nan 8.250 nan 0.000 0.440 345 S N -0.001 115.610 115.700 -0.148 0.000 2.387 345 S HA -0.043 4.427 4.470 0.001 0.000 0.226 345 S C 2.140 176.691 174.600 -0.083 0.000 1.026 345 S CA 0.884 59.024 58.200 -0.099 0.000 0.972 345 S CB -0.290 62.861 63.200 -0.082 0.000 0.814 345 S HN 0.441 nan 8.310 nan 0.000 0.477 346 A N 1.731 124.492 122.820 -0.098 0.000 1.902 346 A HA 0.057 4.377 4.320 0.001 0.000 0.217 346 A C 2.203 179.760 177.584 -0.046 0.000 1.181 346 A CA 1.611 53.607 52.037 -0.068 0.000 0.623 346 A CB -0.819 18.133 19.000 -0.081 0.000 0.818 346 A HN 0.648 nan 8.150 nan 0.000 0.443 347 I N -1.061 119.472 120.570 -0.062 0.000 2.286 347 I HA -0.203 3.968 4.170 0.001 0.000 0.245 347 I C 2.447 178.571 176.117 0.011 0.000 1.104 347 I CA 1.341 62.632 61.300 -0.016 0.000 1.397 347 I CB -0.448 37.530 38.000 -0.036 0.000 1.072 347 I HN 0.399 nan 8.210 nan 0.000 0.417 348 E N 0.850 121.030 120.200 -0.032 0.000 2.114 348 E HA -0.276 4.075 4.350 0.001 0.000 0.199 348 E C 2.159 178.758 176.600 -0.000 0.000 1.008 348 E CA 2.011 58.422 56.400 0.017 0.000 0.810 348 E CB -0.025 29.660 29.700 -0.024 0.000 0.739 348 E HN 0.524 nan 8.360 nan 0.000 0.456 349 S N -0.504 115.168 115.700 -0.047 0.000 2.561 349 S HA 0.027 4.497 4.470 0.001 0.000 0.225 349 S C 1.313 175.791 174.600 -0.202 0.000 0.977 349 S CA 0.357 58.497 58.200 -0.100 0.000 0.926 349 S CB 0.269 63.445 63.200 -0.040 0.000 0.769 349 S HN 0.010 nan 8.310 nan 0.000 0.533 350 K N 0.639 120.958 120.400 -0.136 0.000 2.373 350 K HA 0.339 4.659 4.320 0.001 0.000 0.202 350 K C -0.799 175.705 176.600 -0.161 0.000 1.025 350 K CA -0.243 55.983 56.287 -0.101 0.000 1.115 350 K CB -0.011 32.553 32.500 0.106 0.000 0.858 350 K HN 0.493 nan 8.250 nan 0.000 0.525 351 F N 0.881 120.569 119.950 -0.438 0.000 2.347 351 F HA 0.252 4.779 4.527 0.000 0.000 0.366 351 F C 0.370 175.999 175.800 -0.285 0.000 1.107 351 F CA -1.223 56.662 58.000 -0.192 0.000 1.058 351 F CB 0.345 39.347 39.000 0.004 0.000 1.236 351 F HN -0.097 nan 8.300 nan 0.000 0.456 352 Y N 1.888 122.011 120.300 -0.296 0.000 2.239 352 Y HA 0.061 4.612 4.550 0.001 0.000 0.293 352 Y C 1.443 177.170 175.900 -0.287 0.000 1.126 352 Y CA 0.997 58.969 58.100 -0.214 0.000 1.128 352 Y CB -0.107 38.304 38.460 -0.083 0.000 1.066 352 Y HN 0.394 nan 8.280 nan 0.000 0.516 353 D N 0.035 120.335 120.400 -0.166 0.000 2.889 353 D HA 0.282 4.922 4.640 0.001 0.000 0.243 353 D C 1.376 177.527 176.300 -0.248 0.000 1.270 353 D CA 0.318 54.204 54.000 -0.190 0.000 0.838 353 D CB 0.062 40.722 40.800 -0.234 0.000 1.040 353 D HN 0.299 nan 8.370 nan 0.000 0.480 354 A N -0.277 122.339 122.820 -0.340 0.000 1.909 354 A HA -0.319 4.001 4.320 0.001 0.000 0.221 354 A C 2.315 179.945 177.584 0.077 0.000 1.223 354 A CA 2.094 54.064 52.037 -0.112 0.000 0.658 354 A CB -0.664 18.362 19.000 0.043 0.000 0.831 354 A HN 0.351 nan 8.150 nan 0.000 0.462 355 S N 0.090 115.785 115.700 -0.007 0.000 2.383 355 S HA -0.172 4.299 4.470 0.001 0.000 0.229 355 S C 2.221 176.790 174.600 -0.051 0.000 1.030 355 S CA 1.670 59.869 58.200 -0.002 0.000 1.002 355 S CB -0.546 62.642 63.200 -0.021 0.000 0.829 355 S HN 0.988 nan 8.310 nan 0.000 0.467 356 S N 0.490 116.080 115.700 -0.184 0.000 2.469 356 S HA -0.078 4.393 4.470 0.001 0.000 0.238 356 S C 1.113 175.512 174.600 -0.336 0.000 0.998 356 S CA 0.694 58.708 58.200 -0.310 0.000 0.957 356 S CB -0.575 62.335 63.200 -0.484 0.000 0.764 356 S HN 0.567 nan 8.310 nan 0.000 0.514 357 Y N 1.997 122.316 120.300 0.032 0.000 2.493 357 Y HA 0.600 5.150 4.550 0.001 0.000 0.275 357 Y C 1.282 177.229 175.900 0.078 0.000 1.183 357 Y CA -0.962 57.179 58.100 0.070 0.000 1.258 357 Y CB -0.748 37.792 38.460 0.133 0.000 1.108 357 Y HN 0.353 nan 8.280 nan 0.000 0.521 358 A N 0.411 123.321 122.820 0.150 0.000 2.567 358 A HA 0.383 4.703 4.320 0.001 0.000 0.240 358 A C 1.636 179.281 177.584 0.102 0.000 1.053 358 A CA 1.228 53.335 52.037 0.117 0.000 0.755 358 A CB -0.707 18.333 19.000 0.067 0.000 0.978 358 A HN 0.924 nan 8.150 nan 0.000 0.507 359 G N 1.987 110.845 108.800 0.097 0.000 2.279 359 G HA2 -0.188 3.772 3.960 0.001 0.000 0.223 359 G HA3 -0.188 3.772 3.960 0.001 0.000 0.223 359 G C 0.429 175.381 174.900 0.086 0.000 1.015 359 G CA 0.375 45.522 45.100 0.077 0.000 0.621 359 G HN 0.782 nan 8.290 nan 0.000 0.506 360 K N 0.865 121.336 120.400 0.120 0.000 2.127 360 K HA 0.782 5.102 4.320 0.001 0.000 0.240 360 K C -0.158 176.499 176.600 0.096 0.000 1.024 360 K CA 0.050 56.403 56.287 0.109 0.000 0.918 360 K CB 0.913 33.499 32.500 0.143 0.000 1.108 360 K HN 0.205 nan 8.250 nan 0.000 0.485 361 T N -0.322 114.272 114.554 0.067 0.000 2.923 361 T HA 0.349 4.700 4.350 0.001 0.000 0.311 361 T C -1.384 173.338 174.700 0.035 0.000 1.183 361 T CA -0.531 61.605 62.100 0.060 0.000 1.020 361 T CB 1.484 70.380 68.868 0.047 0.000 1.165 361 T HN 0.672 nan 8.240 nan 0.000 0.482 362 c N 2.160 120.791 118.600 0.053 0.000 2.985 362 c HA 0.838 5.408 4.570 0.001 0.000 0.314 362 c C -0.818 173.323 174.090 0.086 0.000 1.215 362 c CA -0.100 56.239 56.329 0.018 0.000 1.414 362 c CB 1.093 43.545 42.510 -0.095 0.000 1.842 362 c HN 0.959 nan 8.230 nan 0.000 0.477 363 T N 5.178 119.762 114.554 0.050 0.000 2.841 363 T HA 0.767 5.118 4.350 0.001 0.000 0.283 363 T C -1.171 173.558 174.700 0.049 0.000 1.000 363 T CA -0.349 61.794 62.100 0.071 0.000 0.977 363 T CB 1.456 70.347 68.868 0.039 0.000 0.979 363 T HN 0.490 nan 8.240 nan 0.000 0.446 364 L N 1.861 123.131 121.223 0.079 0.000 2.327 364 L HA 0.712 5.053 4.340 0.001 0.000 0.258 364 L C -0.265 176.635 176.870 0.050 0.000 1.024 364 L CA -0.820 54.051 54.840 0.051 0.000 0.825 364 L CB 2.164 44.262 42.059 0.066 0.000 1.386 364 L HN 0.529 nan 8.230 nan 0.000 0.417 365 R N 1.459 121.979 120.500 0.034 0.000 2.628 365 R HA 0.797 5.137 4.340 0.001 0.000 0.288 365 R C -1.173 175.147 176.300 0.034 0.000 0.980 365 R CA -0.559 55.562 56.100 0.034 0.000 0.891 365 R CB 1.687 32.001 30.300 0.023 0.000 1.188 365 R HN 0.702 nan 8.270 nan 0.000 0.450 366 I N -0.406 120.190 120.570 0.043 0.000 2.982 366 I HA 0.668 4.838 4.170 0.001 0.000 0.312 366 I C -1.084 175.061 176.117 0.048 0.000 1.041 366 I CA -1.157 60.170 61.300 0.046 0.000 1.053 366 I CB 1.976 40.008 38.000 0.054 0.000 1.248 366 I HN 0.300 nan 8.210 nan 0.000 0.471 367 K N 3.429 123.862 120.400 0.054 0.000 2.502 367 K HA 0.581 4.902 4.320 0.001 0.000 0.254 367 K C -1.303 175.356 176.600 0.097 0.000 0.947 367 K CA -0.399 55.926 56.287 0.064 0.000 0.834 367 K CB 1.600 34.132 32.500 0.055 0.000 1.112 367 K HN 0.492 nan 8.250 nan 0.000 0.427 368 L N 2.184 123.490 121.223 0.137 0.000 2.325 368 L HA 0.666 5.006 4.340 0.001 0.000 0.279 368 L C -0.172 176.893 176.870 0.326 0.000 1.054 368 L CA -0.315 54.658 54.840 0.223 0.000 0.804 368 L CB 1.499 43.729 42.059 0.285 0.000 1.200 368 L HN 0.776 nan 8.230 nan 0.000 0.436 369 A N 5.888 128.847 122.820 0.232 0.000 2.322 369 A HA 0.541 4.862 4.320 0.001 0.000 0.269 369 A C -1.734 175.863 177.584 0.022 0.000 1.094 369 A CA -1.039 51.086 52.037 0.147 0.000 0.807 369 A CB -0.141 18.890 19.000 0.053 0.000 1.047 369 A HN 0.716 nan 8.150 nan 0.000 0.487 370 P HA -0.143 nan 4.420 nan 0.000 0.228 370 P C 0.386 177.502 177.300 -0.306 0.000 1.151 370 P CA 1.382 63.959 63.100 -0.873 0.000 0.770 370 P CB 0.126 31.334 31.700 -0.820 0.000 0.786 371 D N -0.418 119.896 120.400 -0.143 0.000 2.178 371 D HA -0.031 4.609 4.640 0.001 0.000 0.201 371 D C 1.689 177.998 176.300 0.014 0.000 0.980 371 D CA 2.028 55.999 54.000 -0.050 0.000 0.842 371 D CB -0.467 40.322 40.800 -0.018 0.000 0.948 371 D HN 0.188 nan 8.370 nan 0.000 0.472 372 G N -1.387 107.456 108.800 0.071 0.000 2.175 372 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 372 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 372 G C 0.328 175.293 174.900 0.109 0.000 0.982 372 G CA 0.257 45.448 45.100 0.151 0.000 0.641 372 G HN 0.130 nan 8.290 nan 0.000 0.527 373 M N 0.279 119.925 119.600 0.077 0.000 2.242 373 M HA 0.458 4.939 4.480 0.001 0.000 0.344 373 M C 0.558 176.904 176.300 0.077 0.000 1.140 373 M CA -0.810 54.528 55.300 0.062 0.000 1.160 373 M CB 0.956 33.582 32.600 0.043 0.000 1.491 373 M HN 0.155 nan 8.290 nan 0.000 0.459 374 L N 3.093 124.352 121.223 0.061 0.000 2.361 374 L HA 0.033 4.374 4.340 0.001 0.000 0.278 374 L C 0.712 177.615 176.870 0.056 0.000 1.113 374 L CA 0.220 55.097 54.840 0.061 0.000 0.849 374 L CB 0.318 42.405 42.059 0.046 0.000 1.155 374 L HN 0.610 nan 8.230 nan 0.000 0.452 375 L N 3.305 124.567 121.223 0.065 0.000 2.249 375 L HA 0.293 4.634 4.340 0.001 0.000 0.207 375 L C 0.513 177.408 176.870 0.043 0.000 1.090 375 L CA 0.941 55.815 54.840 0.056 0.000 0.802 375 L CB -0.529 41.571 42.059 0.069 0.000 0.947 375 L HN 0.729 nan 8.230 nan 0.000 0.453 376 D N -1.860 118.565 120.400 0.043 0.000 2.683 376 D HA 0.325 4.965 4.640 0.001 0.000 0.246 376 D C -1.613 174.705 176.300 0.030 0.000 1.238 376 D CA -0.379 53.640 54.000 0.032 0.000 0.759 376 D CB 2.308 43.126 40.800 0.030 0.000 1.349 376 D HN -0.128 nan 8.370 nan 0.000 0.426 377 I N 1.520 122.102 120.570 0.020 0.000 2.685 377 I HA 0.318 4.489 4.170 0.001 0.000 0.289 377 I C -1.915 174.204 176.117 0.004 0.000 1.292 377 I CA -0.519 60.790 61.300 0.015 0.000 1.050 377 I CB 1.549 39.557 38.000 0.013 0.000 1.301 377 I HN 0.313 nan 8.210 nan 0.000 0.425 378 K N 6.729 127.131 120.400 0.003 0.000 2.443 378 K HA 0.675 4.996 4.320 0.001 0.000 0.252 378 K C -3.101 173.493 176.600 -0.010 0.000 0.933 378 K CA -1.855 54.430 56.287 -0.004 0.000 0.792 378 K CB 1.968 34.468 32.500 0.001 0.000 1.185 378 K HN 0.143 nan 8.250 nan 0.000 0.425 379 P HA 0.110 nan 4.420 nan 0.000 0.276 379 P C -0.773 176.517 177.300 -0.016 0.000 1.243 379 P CA -0.157 62.924 63.100 -0.032 0.000 0.768 379 P CB 0.630 32.303 31.700 -0.046 0.000 0.856 380 E N 2.040 122.235 120.200 -0.009 0.000 2.496 380 E HA 0.402 4.752 4.350 0.001 0.000 0.202 380 E C 0.249 176.847 176.600 -0.002 0.000 1.021 380 E CA -0.441 55.957 56.400 -0.002 0.000 1.015 380 E CB 0.113 29.816 29.700 0.005 0.000 1.102 380 E HN 0.705 nan 8.360 nan 0.000 0.452 381 G N -0.290 108.505 108.800 -0.009 0.000 2.627 381 G HA2 0.329 4.290 3.960 0.001 0.000 0.680 381 G HA3 0.329 4.290 3.960 0.001 0.000 0.680 381 G C -0.194 174.701 174.900 -0.008 0.000 1.341 381 G CA -0.686 44.410 45.100 -0.006 0.000 0.835 381 G HN 0.452 nan 8.290 nan 0.000 0.643 382 G N 0.323 109.118 108.800 -0.009 0.000 2.339 382 G HA2 0.513 4.474 3.960 0.001 0.000 0.275 382 G HA3 0.513 4.474 3.960 0.001 0.000 0.275 382 G C -1.071 173.823 174.900 -0.010 0.000 1.323 382 G CA 0.413 45.509 45.100 -0.007 0.000 0.927 382 G HN 1.566 nan 8.290 nan 0.000 0.486 383 D N 1.039 121.434 120.400 -0.007 0.000 2.358 383 D HA 0.479 5.120 4.640 0.001 0.000 0.258 383 D C -0.622 175.663 176.300 -0.024 0.000 1.223 383 D CA -1.157 52.844 54.000 0.001 0.000 0.886 383 D CB 1.395 42.212 40.800 0.028 0.000 1.120 383 D HN 0.023 nan 8.370 nan 0.000 0.482 384 P HA -0.330 nan 4.420 nan 0.000 0.219 384 P C 0.954 178.238 177.300 -0.028 0.000 1.159 384 P CA 2.412 65.501 63.100 -0.017 0.000 0.944 384 P CB 0.019 31.721 31.700 0.004 0.000 0.792 385 A N -0.990 121.838 122.820 0.012 0.000 1.851 385 A HA -0.225 4.096 4.320 0.001 0.000 0.216 385 A C 2.217 179.715 177.584 -0.143 0.000 1.195 385 A CA 2.152 54.216 52.037 0.046 0.000 0.622 385 A CB -1.753 17.372 19.000 0.208 0.000 0.831 385 A HN 0.217 nan 8.150 nan 0.000 0.444 386 L N -0.166 120.889 121.223 -0.279 0.000 2.042 386 L HA -0.181 4.159 4.340 0.001 0.000 0.210 386 L C 2.477 179.103 176.870 -0.406 0.000 1.076 386 L CA 2.162 56.634 54.840 -0.614 0.000 0.749 386 L CB -1.165 40.699 42.059 -0.325 0.000 0.893 386 L HN 0.476 nan 8.230 nan 0.000 0.432 387 c N -0.542 117.904 118.600 -0.256 0.000 2.413 387 c HA -0.199 4.371 4.570 0.001 0.000 0.277 387 c C 2.824 176.773 174.090 -0.235 0.000 1.265 387 c CA 1.262 57.441 56.329 -0.248 0.000 1.752 387 c CB -0.818 41.606 42.510 -0.144 0.000 1.998 387 c HN 0.734 nan 8.230 nan 0.000 0.489 388 Q N 0.622 120.325 119.800 -0.163 0.000 2.020 388 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 388 Q C 2.334 178.272 176.000 -0.103 0.000 0.982 388 Q CA 2.020 57.761 55.803 -0.103 0.000 0.838 388 Q CB -0.305 28.405 28.738 -0.047 0.000 0.899 388 Q HN 0.631 nan 8.270 nan 0.000 0.423 389 A N 0.851 123.603 122.820 -0.112 0.000 1.908 389 A HA -0.181 4.140 4.320 0.001 0.000 0.218 389 A C 2.312 179.876 177.584 -0.032 0.000 1.181 389 A CA 1.942 53.978 52.037 -0.001 0.000 0.627 389 A CB -1.159 17.852 19.000 0.018 0.000 0.818 389 A HN 0.599 nan 8.150 nan 0.000 0.445 390 A N -0.304 122.307 122.820 -0.348 0.000 1.883 390 A HA -0.092 4.229 4.320 0.001 0.000 0.217 390 A C 2.186 179.467 177.584 -0.506 0.000 1.186 390 A CA 1.552 53.043 52.037 -0.909 0.000 0.624 390 A CB -0.681 17.204 19.000 -1.858 0.000 0.822 390 A HN 0.487 nan 8.150 nan 0.000 0.444 391 L N -0.891 120.143 121.223 -0.315 0.000 2.043 391 L HA -0.281 4.060 4.340 0.001 0.000 0.212 391 L C 3.117 179.950 176.870 -0.061 0.000 1.075 391 L CA 1.305 56.055 54.840 -0.149 0.000 0.752 391 L CB -0.533 41.464 42.059 -0.105 0.000 0.891 391 L HN 0.490 nan 8.230 nan 0.000 0.432 392 A N -0.330 122.474 122.820 -0.027 0.000 1.855 392 A HA -0.138 4.183 4.320 0.001 0.000 0.215 392 A C 2.540 180.173 177.584 0.082 0.000 1.191 392 A CA 1.573 53.635 52.037 0.042 0.000 0.613 392 A CB -0.809 18.237 19.000 0.076 0.000 0.829 392 A HN 0.401 nan 8.150 nan 0.000 0.442 393 A N 0.047 122.936 122.820 0.115 0.000 1.884 393 A HA 0.001 4.322 4.320 0.001 0.000 0.219 393 A C 2.538 180.181 177.584 0.099 0.000 1.197 393 A CA 2.769 54.901 52.037 0.158 0.000 0.637 393 A CB -1.193 17.952 19.000 0.243 0.000 0.827 393 A HN 1.163 nan 8.150 nan 0.000 0.450 394 A N 0.591 123.451 122.820 0.066 0.000 1.898 394 A HA -0.155 4.165 4.320 0.001 0.000 0.216 394 A C 2.091 179.700 177.584 0.043 0.000 1.181 394 A CA 2.058 54.132 52.037 0.062 0.000 0.620 394 A CB -0.538 18.500 19.000 0.062 0.000 0.819 394 A HN 0.755 nan 8.150 nan 0.000 0.442 395 K N -1.224 119.197 120.400 0.035 0.000 2.147 395 K HA -0.036 4.285 4.320 0.001 0.000 0.205 395 K C 1.361 177.987 176.600 0.043 0.000 1.049 395 K CA 1.459 57.766 56.287 0.033 0.000 0.936 395 K CB -0.282 32.233 32.500 0.025 0.000 0.722 395 K HN 0.258 nan 8.250 nan 0.000 0.446 396 L N 1.135 122.393 121.223 0.058 0.000 2.375 396 L HA 0.267 4.607 4.340 0.001 0.000 0.215 396 L C 0.741 177.647 176.870 0.060 0.000 1.108 396 L CA 0.420 55.301 54.840 0.068 0.000 0.830 396 L CB -0.432 41.689 42.059 0.102 0.000 0.959 396 L HN 0.288 nan 8.230 nan 0.000 0.457 397 A N 0.160 123.011 122.820 0.051 0.000 2.531 397 A HA 0.004 4.325 4.320 0.001 0.000 0.236 397 A C 0.699 178.296 177.584 0.022 0.000 1.062 397 A CA 0.096 52.152 52.037 0.031 0.000 0.760 397 A CB -0.192 18.817 19.000 0.014 0.000 0.995 397 A HN 0.190 nan 8.150 nan 0.000 0.501 398 K N 3.204 123.613 120.400 0.015 0.000 2.231 398 K HA 0.373 4.694 4.320 0.001 0.000 0.255 398 K C -0.940 175.660 176.600 0.001 0.000 1.108 398 K CA -0.057 56.238 56.287 0.015 0.000 0.997 398 K CB -0.076 32.436 32.500 0.019 0.000 1.549 398 K HN 0.684 nan 8.250 nan 0.000 0.419 399 I N 6.519 127.090 120.570 0.001 0.000 2.416 399 I HA 0.160 4.331 4.170 0.001 0.000 0.288 399 I C -1.661 174.481 176.117 0.042 0.000 1.051 399 I CA -2.020 59.270 61.300 -0.016 0.000 1.375 399 I CB 0.900 38.887 38.000 -0.022 0.000 1.407 399 I HN 0.434 nan 8.210 nan 0.000 0.516 400 P HA 0.102 nan 4.420 nan 0.000 0.276 400 P C -0.815 176.617 177.300 0.219 0.000 1.261 400 P CA -0.765 62.409 63.100 0.124 0.000 0.800 400 P CB 0.679 32.456 31.700 0.127 0.000 1.066 401 K N 1.519 121.998 120.400 0.132 0.000 2.448 401 K HA 0.128 4.449 4.320 0.001 0.000 0.278 401 K C -2.077 174.543 176.600 0.033 0.000 1.009 401 K CA -1.113 55.221 56.287 0.077 0.000 0.995 401 K CB -0.604 31.903 32.500 0.011 0.000 0.917 401 K HN 0.275 nan 8.250 nan 0.000 0.481 402 P HA 0.014 nan 4.420 nan 0.000 0.268 402 P C -2.236 174.886 177.300 -0.297 0.000 1.208 402 P CA -1.070 61.662 63.100 -0.614 0.000 0.777 402 P CB 0.299 31.733 31.700 -0.444 0.000 0.875 403 P HA -0.103 nan 4.420 nan 0.000 0.218 403 P C 0.070 177.317 177.300 -0.088 0.000 1.148 403 P CA 1.401 64.429 63.100 -0.121 0.000 0.822 403 P CB 0.136 31.786 31.700 -0.082 0.000 0.784 404 S N -3.705 111.937 115.700 -0.098 0.000 2.615 404 S HA 0.318 4.789 4.470 0.001 0.000 0.269 404 S C 0.590 175.183 174.600 -0.012 0.000 1.161 404 S CA -0.679 57.494 58.200 -0.045 0.000 0.817 404 S CB 1.445 64.632 63.200 -0.023 0.000 1.131 404 S HN -0.193 nan 8.310 nan 0.000 0.467 405 Q N 0.953 120.763 119.800 0.017 0.000 2.119 405 Q HA 0.151 4.491 4.340 0.001 0.000 0.201 405 Q C 2.160 178.230 176.000 0.117 0.000 0.972 405 Q CA 2.423 58.281 55.803 0.090 0.000 0.847 405 Q CB -0.925 27.849 28.738 0.061 0.000 0.903 405 Q HN 0.925 nan 8.270 nan 0.000 0.433 406 A N -0.406 122.442 122.820 0.047 0.000 1.873 406 A HA -0.206 4.114 4.320 0.001 0.000 0.218 406 A C 2.237 179.830 177.584 0.015 0.000 1.193 406 A CA 2.051 54.100 52.037 0.021 0.000 0.629 406 A CB -1.084 17.918 19.000 0.004 0.000 0.826 406 A HN 0.290 nan 8.150 nan 0.000 0.447 407 V N -1.281 118.647 119.914 0.024 0.000 2.427 407 V HA -0.256 3.864 4.120 0.001 0.000 0.248 407 V C 2.358 178.519 176.094 0.112 0.000 1.051 407 V CA 1.974 64.302 62.300 0.048 0.000 1.048 407 V CB -1.190 30.634 31.823 0.002 0.000 0.666 407 V HN 0.713 nan 8.190 nan 0.000 0.456 408 Y N 1.817 122.100 120.300 -0.029 0.000 2.097 408 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 408 Y C 2.568 178.504 175.900 0.061 0.000 1.152 408 Y CA 1.988 60.106 58.100 0.030 0.000 1.136 408 Y CB -0.337 38.116 38.460 -0.012 0.000 0.975 408 Y HN 0.234 nan 8.280 nan 0.000 0.498 409 E N -0.011 120.072 120.200 -0.196 0.000 2.171 409 E HA -0.176 4.175 4.350 0.001 0.000 0.197 409 E C 2.444 178.881 176.600 -0.272 0.000 0.997 409 E CA 1.500 57.724 56.400 -0.294 0.000 0.810 409 E CB -0.675 28.961 29.700 -0.106 0.000 0.738 409 E HN 0.485 nan 8.360 nan 0.000 0.467 410 V N 0.022 119.788 119.914 -0.247 0.000 2.407 410 V HA -0.198 3.923 4.120 0.001 0.000 0.248 410 V C 1.562 177.319 176.094 -0.562 0.000 1.055 410 V CA 1.485 63.521 62.300 -0.440 0.000 1.049 410 V CB -0.423 31.046 31.823 -0.590 0.000 0.662 410 V HN 0.129 nan 8.190 nan 0.000 0.455 411 F N -0.816 119.093 119.950 -0.068 0.000 2.661 411 F HA 0.300 4.827 4.527 0.001 0.000 0.306 411 F C 1.846 177.588 175.800 -0.096 0.000 1.094 411 F CA -0.425 57.561 58.000 -0.024 0.000 1.254 411 F CB -0.179 38.892 39.000 0.118 0.000 1.040 411 F HN -0.061 nan 8.300 nan 0.000 0.562 412 K N 0.814 121.112 120.400 -0.170 0.000 2.127 412 K HA -0.193 4.127 4.320 0.001 0.000 0.208 412 K C 0.442 177.004 176.600 -0.063 0.000 1.047 412 K CA 1.738 57.855 56.287 -0.283 0.000 0.927 412 K CB -0.008 32.203 32.500 -0.481 0.000 0.716 412 K HN 0.189 nan 8.250 nan 0.000 0.450 413 N N -0.215 118.464 118.700 -0.035 0.000 2.451 413 N HA 0.135 4.876 4.740 0.001 0.000 0.271 413 N C -1.230 174.298 175.510 0.029 0.000 1.410 413 N CA 0.019 53.069 53.050 -0.000 0.000 0.884 413 N CB 1.321 39.795 38.487 -0.023 0.000 1.332 413 N HN 0.151 nan 8.380 nan 0.000 0.498 414 A N 2.269 125.139 122.820 0.083 0.000 2.565 414 A HA 0.235 4.556 4.320 0.001 0.000 0.237 414 A C -2.063 175.565 177.584 0.073 0.000 1.053 414 A CA -0.235 51.876 52.037 0.123 0.000 0.755 414 A CB -0.169 18.984 19.000 0.254 0.000 0.980 414 A HN 0.050 nan 8.150 nan 0.000 0.506 415 P HA 0.547 nan 4.420 nan 0.000 0.284 415 P C -1.047 176.271 177.300 0.031 0.000 1.258 415 P CA -0.256 62.868 63.100 0.040 0.000 0.824 415 P CB 0.947 32.663 31.700 0.026 0.000 1.038 416 L N 1.588 122.834 121.223 0.038 0.000 2.385 416 L HA 0.497 4.838 4.340 0.001 0.000 0.273 416 L C -0.255 176.627 176.870 0.019 0.000 0.990 416 L CA -0.654 54.181 54.840 -0.009 0.000 0.821 416 L CB 1.985 44.075 42.059 0.052 0.000 1.279 416 L HN 0.164 nan 8.230 nan 0.000 0.412 417 D N 1.745 122.071 120.400 -0.124 0.000 2.217 417 D HA 0.524 5.164 4.640 0.001 0.000 0.243 417 D C -1.199 174.943 176.300 -0.263 0.000 1.054 417 D CA 0.151 54.111 54.000 -0.067 0.000 0.838 417 D CB 1.452 42.208 40.800 -0.073 0.000 1.162 417 D HN 0.068 nan 8.370 nan 0.000 0.472 418 F N 1.888 121.755 119.950 -0.138 0.000 2.403 418 F HA 0.363 4.891 4.527 0.001 0.000 0.355 418 F C 0.673 176.421 175.800 -0.087 0.000 1.119 418 F CA -0.757 57.132 58.000 -0.185 0.000 1.007 418 F CB 1.357 40.178 39.000 -0.298 0.000 1.194 418 F HN 0.023 nan 8.300 nan 0.000 0.443 419 K N 4.771 125.198 120.400 0.045 0.000 2.827 419 K HA 0.404 4.724 4.320 0.001 0.000 0.186 419 K C -2.741 173.914 176.600 0.090 0.000 1.093 419 K CA -1.657 54.672 56.287 0.069 0.000 0.993 419 K CB 0.730 33.247 32.500 0.028 0.000 1.199 419 K HN 0.245 nan 8.250 nan 0.000 0.598 420 P HA 0.085 nan 4.420 nan 0.000 0.268 420 P C -0.864 176.518 177.300 0.136 0.000 1.205 420 P CA -0.213 63.012 63.100 0.208 0.000 0.771 420 P CB 1.300 33.204 31.700 0.340 0.000 0.858 421 A N 0.000 122.883 122.820 0.105 0.000 2.254 421 A HA 0.000 4.321 4.320 0.001 0.000 0.244 421 A CA 0.000 52.079 52.037 0.070 0.000 0.836 421 A CB 0.000 19.028 19.000 0.047 0.000 0.831 421 A HN 0.000 nan 8.150 nan 0.000 0.486