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 1qb2_1_A DATA FIRST_RESID 326 DATA SEQUENCE QFTLRDMYEQ FQNIMKMGPF SQILGMIPGF GTDFMSKGNE QESMARLKKL DATA SEQUENCE MTIMDSMNDQ ELDSTDGAKV FSKQPGRIQR VARGSGVSTR DVQELLTQYT DATA SEQUENCE KFAQMVK 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 326 Q HA 0.000 nan 4.340 nan 0.000 0.214 326 Q C 0.000 176.095 176.000 0.158 0.000 1.003 326 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 326 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 327 F N 3.411 123.355 119.950 -0.010 0.000 2.332 327 F HA 0.411 4.937 4.527 -0.001 0.000 0.368 327 F C 0.447 176.234 175.800 -0.021 0.000 1.110 327 F CA -0.198 57.793 58.000 -0.014 0.000 1.087 327 F CB 0.806 39.799 39.000 -0.012 0.000 1.235 327 F HN 0.503 nan 8.300 nan 0.000 0.470 328 T N 2.074 116.411 114.554 -0.360 0.000 2.810 328 T HA 0.309 4.659 4.350 -0.001 0.000 0.277 328 T C 1.296 175.700 174.700 -0.494 0.000 0.973 328 T CA -0.604 61.307 62.100 -0.315 0.000 0.949 328 T CB 0.964 69.708 68.868 -0.206 0.000 1.075 328 T HN 0.627 nan 8.240 nan 0.000 0.537 329 L N -0.355 120.689 121.223 -0.298 0.000 2.240 329 L HA 0.167 4.506 4.340 -0.001 0.000 0.211 329 L C 3.172 179.884 176.870 -0.263 0.000 1.106 329 L CA 0.683 55.359 54.840 -0.272 0.000 0.793 329 L CB -0.331 41.633 42.059 -0.157 0.000 0.927 329 L HN 0.714 nan 8.230 nan 0.000 0.446 330 R N -0.004 120.355 120.500 -0.236 0.000 2.090 330 R HA -0.144 4.196 4.340 -0.001 0.000 0.228 330 R C 1.657 177.855 176.300 -0.169 0.000 1.110 330 R CA 1.365 57.365 56.100 -0.168 0.000 0.973 330 R CB 0.033 30.242 30.300 -0.151 0.000 0.869 330 R HN 0.277 nan 8.270 nan 0.000 0.440 331 D N 0.446 120.647 120.400 -0.332 0.000 2.117 331 D HA -0.219 4.421 4.640 -0.001 0.000 0.197 331 D C 1.745 177.784 176.300 -0.436 0.000 0.987 331 D CA 1.292 55.059 54.000 -0.388 0.000 0.829 331 D CB -0.111 40.313 40.800 -0.627 0.000 0.961 331 D HN 0.276 nan 8.370 nan 0.000 0.460 332 M N -0.888 118.290 119.600 -0.703 0.000 2.175 332 M HA -0.193 4.287 4.480 -0.001 0.000 0.264 332 M C 2.090 178.098 176.300 -0.486 0.000 1.063 332 M CA 1.165 56.181 55.300 -0.474 0.000 1.119 332 M CB -0.060 32.251 32.600 -0.483 0.000 1.377 332 M HN -0.001 nan 8.290 nan 0.000 0.415 333 Y N 1.311 121.353 120.300 -0.430 0.000 2.145 333 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 333 Y C 1.923 177.762 175.900 -0.102 0.000 1.145 333 Y CA 2.414 60.351 58.100 -0.273 0.000 1.148 333 Y CB -0.191 38.166 38.460 -0.173 0.000 0.981 333 Y HN 0.353 nan 8.280 nan 0.000 0.507 334 E N -0.639 119.594 120.200 0.056 0.000 2.072 334 E HA -0.235 4.115 4.350 -0.001 0.000 0.191 334 E C 2.166 178.801 176.600 0.059 0.000 0.985 334 E CA 1.194 57.630 56.400 0.060 0.000 0.801 334 E CB -0.106 29.634 29.700 0.066 0.000 0.750 334 E HN 0.476 nan 8.360 nan 0.000 0.452 335 Q N -0.179 119.677 119.800 0.094 0.000 2.124 335 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 335 Q C 2.027 178.196 176.000 0.282 0.000 0.977 335 Q CA 1.054 56.971 55.803 0.191 0.000 0.850 335 Q CB -0.239 28.669 28.738 0.284 0.000 0.901 335 Q HN 0.298 nan 8.270 nan 0.000 0.429 336 F N 1.474 121.404 119.950 -0.034 0.000 2.234 336 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 336 F C 2.372 178.100 175.800 -0.121 0.000 1.087 336 F CA 0.790 58.739 58.000 -0.086 0.000 1.340 336 F CB -0.643 38.270 39.000 -0.145 0.000 1.031 336 F HN 0.191 nan 8.300 nan 0.000 0.500 337 Q N -0.177 119.645 119.800 0.036 0.000 2.046 337 Q HA -0.178 4.161 4.340 -0.001 0.000 0.200 337 Q C 1.961 177.970 176.000 0.015 0.000 0.975 337 Q CA 1.351 57.139 55.803 -0.024 0.000 0.836 337 Q CB -0.233 28.477 28.738 -0.047 0.000 0.896 337 Q HN 0.323 nan 8.270 nan 0.000 0.428 338 N N 0.660 119.383 118.700 0.038 0.000 2.188 338 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 338 N C 1.710 177.237 175.510 0.028 0.000 1.018 338 N CA 0.996 54.066 53.050 0.032 0.000 0.858 338 N CB -0.125 38.387 38.487 0.042 0.000 0.989 338 N HN 0.257 nan 8.380 nan 0.000 0.426 339 I N 0.425 121.018 120.570 0.037 0.000 2.353 339 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 339 I C 2.109 178.222 176.117 -0.006 0.000 1.119 339 I CA 0.828 62.134 61.300 0.011 0.000 1.417 339 I CB -0.123 37.873 38.000 -0.007 0.000 1.078 339 I HN 0.086 nan 8.210 nan 0.000 0.421 340 M N 0.208 119.800 119.600 -0.015 0.000 2.132 340 M HA -0.209 4.271 4.480 -0.001 0.000 0.263 340 M C 2.406 178.712 176.300 0.010 0.000 1.065 340 M CA 1.614 56.903 55.300 -0.018 0.000 1.122 340 M CB -0.337 32.246 32.600 -0.029 0.000 1.365 340 M HN 0.092 nan 8.290 nan 0.000 0.411 341 K N 0.422 120.831 120.400 0.015 0.000 2.032 341 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 341 K C 1.620 178.249 176.600 0.049 0.000 1.048 341 K CA 1.290 57.594 56.287 0.027 0.000 0.927 341 K CB 0.112 32.621 32.500 0.015 0.000 0.712 341 K HN 0.208 nan 8.250 nan 0.000 0.441 342 M N 0.319 119.947 119.600 0.046 0.000 2.618 342 M HA 0.038 4.517 4.480 -0.001 0.000 0.240 342 M C 1.821 178.212 176.300 0.151 0.000 1.123 342 M CA 0.526 55.877 55.300 0.085 0.000 1.060 342 M CB -0.634 31.990 32.600 0.041 0.000 1.535 342 M HN 0.274 nan 8.290 nan 0.000 0.507 343 G N 2.066 110.925 108.800 0.098 0.000 2.453 343 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 343 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 343 G C -0.857 174.110 174.900 0.111 0.000 1.201 343 G CA 0.420 45.571 45.100 0.085 0.000 0.784 343 G HN 0.323 nan 8.290 nan 0.000 0.545 344 P HA -0.141 nan 4.420 nan 0.000 0.215 344 P C 1.611 178.984 177.300 0.121 0.000 1.157 344 P CA 0.804 63.957 63.100 0.088 0.000 0.874 344 P CB -0.146 31.608 31.700 0.090 0.000 0.790 345 F N 0.394 120.393 119.950 0.082 0.000 2.069 345 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 345 F C 2.263 178.152 175.800 0.150 0.000 1.113 345 F CA 1.790 59.889 58.000 0.165 0.000 1.214 345 F CB -0.722 38.370 39.000 0.152 0.000 0.978 345 F HN -0.167 nan 8.300 nan 0.000 0.474 346 S N -0.457 115.455 115.700 0.352 0.000 2.399 346 S HA -0.273 4.196 4.470 -0.001 0.000 0.231 346 S C 1.891 176.580 174.600 0.149 0.000 1.022 346 S CA 1.369 59.755 58.200 0.310 0.000 0.983 346 S CB -0.412 62.970 63.200 0.302 0.000 0.803 346 S HN 0.535 nan 8.310 nan 0.000 0.480 347 Q N 0.510 120.350 119.800 0.067 0.000 2.119 347 Q HA 0.013 4.352 4.340 -0.001 0.000 0.201 347 Q C 1.995 177.948 176.000 -0.079 0.000 0.972 347 Q CA 1.102 56.910 55.803 0.009 0.000 0.847 347 Q CB -0.137 28.600 28.738 -0.002 0.000 0.903 347 Q HN 0.523 nan 8.270 nan 0.000 0.433 348 I N 0.349 120.814 120.570 -0.175 0.000 2.179 348 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 348 I C 2.124 178.060 176.117 -0.302 0.000 1.088 348 I CA 0.986 62.090 61.300 -0.327 0.000 1.357 348 I CB -0.311 37.299 38.000 -0.650 0.000 1.051 348 I HN 0.288 nan 8.210 nan 0.000 0.409 349 L N 0.574 121.597 121.223 -0.334 0.000 2.043 349 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 349 L C 2.627 179.262 176.870 -0.393 0.000 1.075 349 L CA 1.711 56.200 54.840 -0.585 0.000 0.752 349 L CB -1.147 40.217 42.059 -1.159 0.000 0.891 349 L HN 0.357 nan 8.230 nan 0.000 0.432 350 G N -0.741 107.960 108.800 -0.166 0.000 2.443 350 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 350 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 350 G C 1.595 176.506 174.900 0.019 0.000 1.131 350 G CA 0.377 45.490 45.100 0.021 0.000 0.775 350 G HN 0.251 nan 8.290 nan 0.000 0.547 351 M N 0.062 119.640 119.600 -0.037 0.000 2.394 351 M HA 0.206 4.686 4.480 -0.001 0.000 0.264 351 M C 0.521 176.817 176.300 -0.006 0.000 1.073 351 M CA 0.595 55.875 55.300 -0.034 0.000 1.111 351 M CB 0.020 32.570 32.600 -0.083 0.000 1.401 351 M HN 0.045 nan 8.290 nan 0.000 0.448 352 I N 1.353 121.941 120.570 0.031 0.000 2.395 352 I HA 0.179 4.348 4.170 -0.001 0.000 0.289 352 I C -2.123 174.076 176.117 0.137 0.000 1.023 352 I CA -2.122 59.240 61.300 0.105 0.000 1.350 352 I CB 0.472 38.609 38.000 0.229 0.000 1.409 352 I HN -0.237 nan 8.210 nan 0.000 0.507 353 P HA 0.044 nan 4.420 nan 0.000 0.266 353 P C 0.762 178.027 177.300 -0.059 0.000 1.195 353 P CA 0.595 63.700 63.100 0.009 0.000 0.768 353 P CB 0.594 32.286 31.700 -0.014 0.000 0.838 354 G N 0.796 109.555 108.800 -0.068 0.000 2.179 354 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 354 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 354 G C 0.608 175.370 174.900 -0.230 0.000 0.977 354 G CA -0.143 44.859 45.100 -0.164 0.000 0.641 354 G HN 0.431 nan 8.290 nan 0.000 0.533 355 F N 0.914 120.848 119.950 -0.027 0.000 2.622 355 F HA 0.483 5.009 4.527 -0.002 0.000 0.288 355 F C 1.677 177.535 175.800 0.097 0.000 1.120 355 F CA 1.329 59.302 58.000 -0.045 0.000 1.423 355 F CB 0.852 39.713 39.000 -0.232 0.000 1.127 355 F HN 1.012 nan 8.300 nan 0.000 0.588 356 G N -0.079 108.880 108.800 0.265 0.000 3.055 356 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.685 356 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.685 356 G C 0.590 175.616 174.900 0.211 0.000 1.212 356 G CA -0.235 45.005 45.100 0.234 0.000 0.822 356 G HN 0.242 nan 8.290 nan 0.000 0.610 357 T N -1.594 113.040 114.554 0.134 0.000 2.788 357 T HA -0.015 4.335 4.350 -0.001 0.000 0.268 357 T C 0.976 175.742 174.700 0.109 0.000 1.044 357 T CA 2.048 64.209 62.100 0.101 0.000 1.139 357 T CB 0.065 68.971 68.868 0.063 0.000 0.867 357 T HN 0.357 nan 8.240 nan 0.000 0.454 358 D N 0.925 121.393 120.400 0.113 0.000 2.895 358 D HA 0.300 4.940 4.640 -0.001 0.000 0.258 358 D C -0.613 175.749 176.300 0.103 0.000 1.311 358 D CA -0.750 53.300 54.000 0.085 0.000 0.843 358 D CB -0.791 40.035 40.800 0.043 0.000 1.055 358 D HN 0.420 nan 8.370 nan 0.000 0.486 359 F N 1.622 121.593 119.950 0.036 0.000 2.590 359 F HA -0.029 4.497 4.527 -0.001 0.000 0.389 359 F C 1.249 177.061 175.800 0.020 0.000 1.049 359 F CA 0.007 58.031 58.000 0.039 0.000 1.199 359 F CB 0.376 39.397 39.000 0.034 0.000 1.058 359 F HN -0.029 nan 8.300 nan 0.000 0.556 360 M N 3.658 122.801 119.600 -0.762 0.000 2.818 360 M HA -0.239 4.241 4.480 -0.001 0.000 0.194 360 M C 0.132 176.303 176.300 -0.215 0.000 0.586 360 M CA 1.233 56.203 55.300 -0.549 0.000 0.664 360 M CB -2.624 29.623 32.600 -0.587 0.000 2.418 360 M HN 0.694 nan 8.290 nan 0.000 0.517 361 S N -0.704 114.914 115.700 -0.136 0.000 2.713 361 S HA 0.594 5.063 4.470 -0.001 0.000 0.283 361 S C 0.186 174.746 174.600 -0.067 0.000 1.161 361 S CA -0.948 57.211 58.200 -0.069 0.000 0.999 361 S CB 2.467 65.650 63.200 -0.027 0.000 1.039 361 S HN 0.359 nan 8.310 nan 0.000 0.548 362 K N 0.051 120.422 120.400 -0.048 0.000 2.504 362 K HA 0.263 4.582 4.320 -0.001 0.000 0.278 362 K C 1.414 177.993 176.600 -0.036 0.000 1.025 362 K CA 1.327 57.589 56.287 -0.041 0.000 1.093 362 K CB -0.771 31.709 32.500 -0.032 0.000 0.873 362 K HN 1.159 nan 8.250 nan 0.000 0.483 363 G N 3.714 112.492 108.800 -0.037 0.000 2.363 363 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.238 363 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.238 363 G C 0.536 175.415 174.900 -0.035 0.000 1.062 363 G CA 0.441 45.524 45.100 -0.029 0.000 0.629 363 G HN 0.745 nan 8.290 nan 0.000 0.514 364 N N 1.038 119.709 118.700 -0.048 0.000 2.295 364 N HA 0.409 5.148 4.740 -0.001 0.000 0.221 364 N C 1.378 176.823 175.510 -0.108 0.000 1.129 364 N CA 0.447 53.461 53.050 -0.059 0.000 0.836 364 N CB 0.282 38.741 38.487 -0.047 0.000 1.040 364 N HN 0.532 nan 8.380 nan 0.000 0.494 365 E N 0.130 120.268 120.200 -0.103 0.000 2.047 365 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 365 E C 1.714 178.255 176.600 -0.099 0.000 0.987 365 E CA 0.935 57.258 56.400 -0.128 0.000 0.799 365 E CB 0.079 29.723 29.700 -0.094 0.000 0.752 365 E HN 0.198 nan 8.360 nan 0.000 0.449 366 Q N 0.822 120.588 119.800 -0.057 0.000 2.020 366 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 366 Q C 1.972 177.964 176.000 -0.015 0.000 0.982 366 Q CA 1.878 57.663 55.803 -0.031 0.000 0.838 366 Q CB -0.149 28.577 28.738 -0.020 0.000 0.899 366 Q HN 0.394 nan 8.270 nan 0.000 0.423 367 E N -0.728 119.467 120.200 -0.009 0.000 2.085 367 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 367 E C 1.948 178.578 176.600 0.050 0.000 0.994 367 E CA 1.596 58.010 56.400 0.022 0.000 0.801 367 E CB -0.548 29.169 29.700 0.027 0.000 0.743 367 E HN 0.167 nan 8.360 nan 0.000 0.453 368 S N 0.902 116.598 115.700 -0.006 0.000 2.399 368 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 368 S C 2.002 176.658 174.600 0.093 0.000 1.022 368 S CA 1.396 59.594 58.200 -0.004 0.000 0.983 368 S CB -0.218 62.661 63.200 -0.534 0.000 0.803 368 S HN 0.264 nan 8.310 nan 0.000 0.480 369 M N 0.761 120.375 119.600 0.023 0.000 2.236 369 M HA 0.027 4.506 4.480 -0.001 0.000 0.266 369 M C 2.514 178.866 176.300 0.086 0.000 1.070 369 M CA 1.081 56.415 55.300 0.057 0.000 1.137 369 M CB -0.476 32.132 32.600 0.012 0.000 1.378 369 M HN 0.382 nan 8.290 nan 0.000 0.426 370 A N 0.403 123.266 122.820 0.072 0.000 1.902 370 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 370 A C 2.088 179.729 177.584 0.095 0.000 1.181 370 A CA 1.684 53.761 52.037 0.067 0.000 0.623 370 A CB -0.519 18.511 19.000 0.050 0.000 0.818 370 A HN 0.289 nan 8.150 nan 0.000 0.443 371 R N -0.144 120.442 120.500 0.144 0.000 2.103 371 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 371 R C 2.072 178.489 176.300 0.196 0.000 1.132 371 R CA 1.911 58.121 56.100 0.184 0.000 0.925 371 R CB -0.790 29.704 30.300 0.325 0.000 0.842 371 R HN 0.560 nan 8.270 nan 0.000 0.430 372 L N 0.357 121.736 121.223 0.260 0.000 2.079 372 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 372 L C 2.537 179.487 176.870 0.133 0.000 1.081 372 L CA 1.545 56.523 54.840 0.230 0.000 0.752 372 L CB -0.533 41.674 42.059 0.248 0.000 0.896 372 L HN 0.268 nan 8.230 nan 0.000 0.433 373 K N 0.787 121.249 120.400 0.103 0.000 2.097 373 K HA -0.238 4.082 4.320 -0.001 0.000 0.206 373 K C 2.235 178.866 176.600 0.051 0.000 1.049 373 K CA 1.447 57.773 56.287 0.065 0.000 0.933 373 K CB 0.056 32.586 32.500 0.050 0.000 0.717 373 K HN 0.134 nan 8.250 nan 0.000 0.442 374 K N 0.703 121.135 120.400 0.054 0.000 2.057 374 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 374 K C 2.068 178.683 176.600 0.026 0.000 1.050 374 K CA 1.040 57.346 56.287 0.032 0.000 0.935 374 K CB -0.010 32.505 32.500 0.026 0.000 0.715 374 K HN 0.128 nan 8.250 nan 0.000 0.439 375 L N 0.330 121.580 121.223 0.044 0.000 2.141 375 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 375 L C 2.494 179.383 176.870 0.031 0.000 1.094 375 L CA 0.992 55.853 54.840 0.035 0.000 0.763 375 L CB -0.281 41.824 42.059 0.076 0.000 0.908 375 L HN 0.293 nan 8.230 nan 0.000 0.437 376 M N -0.593 119.032 119.600 0.041 0.000 2.200 376 M HA -0.124 4.356 4.480 -0.001 0.000 0.265 376 M C 2.443 178.754 176.300 0.018 0.000 1.066 376 M CA 2.040 57.357 55.300 0.029 0.000 1.127 376 M CB -0.520 32.099 32.600 0.033 0.000 1.379 376 M HN 0.380 nan 8.290 nan 0.000 0.420 377 T N -0.802 113.763 114.554 0.017 0.000 2.867 377 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 377 T C 1.630 176.334 174.700 0.007 0.000 1.057 377 T CA 0.937 63.044 62.100 0.012 0.000 1.136 377 T CB -0.630 68.245 68.868 0.011 0.000 0.874 377 T HN 0.317 nan 8.240 nan 0.000 0.466 378 I N 0.897 121.468 120.570 0.001 0.000 2.193 378 I HA -0.060 4.109 4.170 -0.001 0.000 0.240 378 I C 2.742 178.858 176.117 -0.002 0.000 1.084 378 I CA 1.347 62.642 61.300 -0.008 0.000 1.365 378 I CB -0.352 37.632 38.000 -0.028 0.000 1.064 378 I HN 0.197 nan 8.210 nan 0.000 0.410 379 M N 0.100 119.699 119.600 -0.002 0.000 2.446 379 M HA -0.188 4.292 4.480 -0.001 0.000 0.263 379 M C 1.082 177.390 176.300 0.013 0.000 1.066 379 M CA 1.212 56.514 55.300 0.004 0.000 1.087 379 M CB -0.566 32.032 32.600 -0.003 0.000 1.406 379 M HN 0.181 nan 8.290 nan 0.000 0.459 380 D N -0.118 120.289 120.400 0.012 0.000 2.348 380 D HA -0.029 4.610 4.640 -0.001 0.000 0.216 380 D C 1.454 177.763 176.300 0.016 0.000 0.970 380 D CA 0.862 54.870 54.000 0.012 0.000 0.889 380 D CB 0.119 40.925 40.800 0.010 0.000 0.912 380 D HN 0.194 nan 8.370 nan 0.000 0.524 381 S N -0.416 115.298 115.700 0.023 0.000 2.540 381 S HA 0.198 4.668 4.470 -0.001 0.000 0.218 381 S C 0.892 175.522 174.600 0.049 0.000 0.977 381 S CA -0.225 57.993 58.200 0.030 0.000 0.918 381 S CB 0.535 63.752 63.200 0.029 0.000 0.806 381 S HN 0.175 nan 8.310 nan 0.000 0.496 382 M N 2.799 122.435 119.600 0.059 0.000 2.247 382 M HA 0.261 4.740 4.480 -0.001 0.000 0.326 382 M C 0.532 176.850 176.300 0.031 0.000 1.134 382 M CA -0.197 55.154 55.300 0.085 0.000 1.136 382 M CB 0.470 33.142 32.600 0.119 0.000 1.454 382 M HN 0.268 nan 8.290 nan 0.000 0.467 383 N N 0.093 118.795 118.700 0.003 0.000 2.491 383 N HA 0.226 4.965 4.740 -0.001 0.000 0.279 383 N C -0.592 174.903 175.510 -0.025 0.000 1.236 383 N CA -0.845 52.195 53.050 -0.017 0.000 0.982 383 N CB 0.833 39.300 38.487 -0.033 0.000 1.194 383 N HN 0.462 nan 8.380 nan 0.000 0.582 384 D N -0.220 120.165 120.400 -0.025 0.000 2.182 384 D HA -0.209 4.430 4.640 -0.001 0.000 0.201 384 D C 1.782 178.061 176.300 -0.035 0.000 0.986 384 D CA 1.281 55.266 54.000 -0.024 0.000 0.847 384 D CB -0.220 40.570 40.800 -0.018 0.000 0.942 384 D HN 0.651 nan 8.370 nan 0.000 0.467 385 Q N 0.569 120.338 119.800 -0.052 0.000 2.050 385 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 385 Q C 1.686 177.634 176.000 -0.087 0.000 0.980 385 Q CA 1.409 57.172 55.803 -0.067 0.000 0.840 385 Q CB 0.098 28.784 28.738 -0.086 0.000 0.898 385 Q HN 0.305 nan 8.270 nan 0.000 0.424 386 E N 0.242 120.370 120.200 -0.119 0.000 2.072 386 E HA -0.137 4.212 4.350 -0.001 0.000 0.190 386 E C 2.122 178.695 176.600 -0.045 0.000 0.982 386 E CA 1.112 57.433 56.400 -0.132 0.000 0.803 386 E CB -0.013 29.575 29.700 -0.188 0.000 0.755 386 E HN 0.356 nan 8.360 nan 0.000 0.453 387 L N 1.075 122.279 121.223 -0.032 0.000 2.056 387 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 387 L C 1.588 178.443 176.870 -0.026 0.000 1.078 387 L CA 0.898 55.719 54.840 -0.031 0.000 0.749 387 L CB -0.120 41.929 42.059 -0.017 0.000 0.901 387 L HN 0.080 nan 8.230 nan 0.000 0.433 388 D N -0.993 119.397 120.400 -0.017 0.000 2.354 388 D HA -0.010 4.629 4.640 -0.001 0.000 0.209 388 D C 1.072 177.378 176.300 0.010 0.000 1.015 388 D CA 0.252 54.252 54.000 -0.001 0.000 0.867 388 D CB 0.225 41.023 40.800 -0.002 0.000 0.933 388 D HN 0.044 nan 8.370 nan 0.000 0.520 389 S N 0.356 116.057 115.700 0.001 0.000 2.549 389 S HA -0.014 4.456 4.470 -0.001 0.000 0.286 389 S C 1.555 176.193 174.600 0.064 0.000 1.314 389 S CA -0.111 58.101 58.200 0.020 0.000 1.062 389 S CB 0.918 64.120 63.200 0.004 0.000 0.865 389 S HN 0.063 nan 8.310 nan 0.000 0.498 390 T N 2.749 117.346 114.554 0.071 0.000 2.737 390 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 390 T C 0.506 175.303 174.700 0.161 0.000 1.040 390 T CA 1.746 63.906 62.100 0.099 0.000 1.142 390 T CB -0.273 68.638 68.868 0.071 0.000 0.861 390 T HN 0.723 nan 8.240 nan 0.000 0.456 391 D N -0.011 120.486 120.400 0.162 0.000 2.375 391 D HA 0.387 5.026 4.640 -0.001 0.000 0.259 391 D C 1.011 177.453 176.300 0.237 0.000 1.235 391 D CA -0.419 53.727 54.000 0.244 0.000 0.924 391 D CB 0.420 41.316 40.800 0.160 0.000 1.143 391 D HN 0.089 nan 8.370 nan 0.000 0.529 392 G N 1.950 110.899 108.800 0.248 0.000 2.535 392 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.218 392 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.218 392 G C 1.293 176.360 174.900 0.277 0.000 1.122 392 G CA 0.785 45.949 45.100 0.105 0.000 0.769 392 G HN 0.537 nan 8.290 nan 0.000 0.549 393 A N 1.033 124.079 122.820 0.378 0.000 1.872 393 A HA 0.093 4.412 4.320 -0.001 0.000 0.214 393 A C 2.220 179.965 177.584 0.268 0.000 1.187 393 A CA 1.552 53.794 52.037 0.341 0.000 0.614 393 A CB -0.270 18.913 19.000 0.305 0.000 0.826 393 A HN 0.320 nan 8.150 nan 0.000 0.442 394 K N -0.134 120.379 120.400 0.188 0.000 2.360 394 K HA -0.027 4.292 4.320 -0.001 0.000 0.201 394 K C 1.636 178.284 176.600 0.080 0.000 1.046 394 K CA 1.029 57.388 56.287 0.119 0.000 0.945 394 K CB -0.187 32.365 32.500 0.085 0.000 0.750 394 K HN 0.349 nan 8.250 nan 0.000 0.464 395 V N 0.249 120.196 119.914 0.054 0.000 2.453 395 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 395 V C 1.694 177.706 176.094 -0.137 0.000 1.048 395 V CA 1.565 63.807 62.300 -0.097 0.000 1.049 395 V CB -0.451 31.226 31.823 -0.243 0.000 0.672 395 V HN 0.185 nan 8.190 nan 0.000 0.457 396 F N 1.247 121.203 119.950 0.010 0.000 2.293 396 F HA -0.102 4.424 4.527 -0.002 0.000 0.297 396 F C 2.699 178.505 175.800 0.011 0.000 1.089 396 F CA 1.299 59.303 58.000 0.007 0.000 1.377 396 F CB -0.461 38.543 39.000 0.005 0.000 1.051 396 F HN 0.238 nan 8.300 nan 0.000 0.511 397 S N -0.247 115.566 115.700 0.188 0.000 2.436 397 S HA -0.095 4.375 4.470 -0.001 0.000 0.228 397 S C 1.742 176.383 174.600 0.068 0.000 1.014 397 S CA 0.570 58.837 58.200 0.113 0.000 0.950 397 S CB -0.366 62.890 63.200 0.094 0.000 0.784 397 S HN 0.340 nan 8.310 nan 0.000 0.504 398 K N 0.713 121.142 120.400 0.048 0.000 2.296 398 K HA 0.139 4.459 4.320 -0.001 0.000 0.200 398 K C 0.360 176.966 176.600 0.010 0.000 1.048 398 K CA 0.728 57.027 56.287 0.020 0.000 0.966 398 K CB 0.051 32.553 32.500 0.003 0.000 0.754 398 K HN 0.459 nan 8.250 nan 0.000 0.466 399 Q N -0.480 119.326 119.800 0.010 0.000 3.429 399 Q HA 0.142 4.481 4.340 -0.001 0.000 0.237 399 Q C -2.419 173.607 176.000 0.043 0.000 0.932 399 Q CA -1.328 54.478 55.803 0.004 0.000 0.731 399 Q CB 1.779 30.494 28.738 -0.037 0.000 1.383 399 Q HN -0.094 nan 8.270 nan 0.000 0.446 400 P HA -0.167 nan 4.420 nan 0.000 0.226 400 P C 1.289 178.644 177.300 0.092 0.000 1.146 400 P CA 1.145 64.302 63.100 0.095 0.000 0.773 400 P CB 0.262 32.000 31.700 0.063 0.000 0.772 401 G N -0.169 108.669 108.800 0.062 0.000 2.471 401 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 401 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 401 G C 1.564 176.512 174.900 0.078 0.000 1.125 401 G CA 0.208 45.340 45.100 0.053 0.000 0.775 401 G HN 0.256 nan 8.290 nan 0.000 0.548 402 R N -0.143 120.420 120.500 0.105 0.000 2.096 402 R HA 0.050 4.389 4.340 -0.001 0.000 0.235 402 R C 2.440 178.935 176.300 0.324 0.000 1.127 402 R CA 0.952 57.147 56.100 0.157 0.000 0.968 402 R CB -0.337 29.954 30.300 -0.014 0.000 0.861 402 R HN 0.375 nan 8.270 nan 0.000 0.440 403 I N 0.559 121.323 120.570 0.323 0.000 2.226 403 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 403 I C 2.636 178.796 176.117 0.071 0.000 1.100 403 I CA 1.421 62.809 61.300 0.146 0.000 1.374 403 I CB -0.296 37.737 38.000 0.055 0.000 1.057 403 I HN 0.289 nan 8.210 nan 0.000 0.413 404 Q N 0.675 120.516 119.800 0.068 0.000 2.230 404 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 404 Q C 2.354 178.380 176.000 0.043 0.000 0.963 404 Q CA 0.923 56.749 55.803 0.040 0.000 0.866 404 Q CB 0.104 28.861 28.738 0.032 0.000 0.931 404 Q HN 0.320 nan 8.270 nan 0.000 0.452 405 R N -0.482 120.057 120.500 0.065 0.000 2.062 405 R HA -0.098 4.241 4.340 -0.001 0.000 0.229 405 R C 2.042 178.377 176.300 0.059 0.000 1.128 405 R CA 1.362 57.496 56.100 0.057 0.000 0.960 405 R CB -0.139 30.197 30.300 0.061 0.000 0.855 405 R HN 0.170 nan 8.270 nan 0.000 0.432 406 V N 1.374 121.342 119.914 0.091 0.000 2.287 406 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 406 V C 2.560 178.670 176.094 0.026 0.000 1.053 406 V CA 2.014 64.357 62.300 0.072 0.000 1.027 406 V CB -0.861 31.017 31.823 0.091 0.000 0.646 406 V HN 0.530 nan 8.190 nan 0.000 0.447 407 A N -0.180 122.648 122.820 0.013 0.000 1.940 407 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 407 A C 2.382 179.968 177.584 0.004 0.000 1.176 407 A CA 1.946 53.982 52.037 -0.002 0.000 0.631 407 A CB -0.483 18.512 19.000 -0.008 0.000 0.814 407 A HN 0.538 nan 8.150 nan 0.000 0.446 408 R N -1.197 119.310 120.500 0.012 0.000 2.090 408 R HA -0.045 4.295 4.340 -0.001 0.000 0.228 408 R C 2.428 178.734 176.300 0.011 0.000 1.110 408 R CA 0.977 57.084 56.100 0.011 0.000 0.973 408 R CB -0.535 29.773 30.300 0.013 0.000 0.869 408 R HN 0.522 nan 8.270 nan 0.000 0.440 409 G N 0.754 109.563 108.800 0.015 0.000 2.402 409 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 409 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 409 G C 1.416 176.322 174.900 0.011 0.000 1.162 409 G CA 0.956 46.065 45.100 0.014 0.000 0.777 409 G HN 0.440 nan 8.290 nan 0.000 0.539 410 S N -0.418 115.287 115.700 0.009 0.000 2.593 410 S HA 0.362 4.831 4.470 -0.001 0.000 0.217 410 S C 1.760 176.360 174.600 0.001 0.000 0.966 410 S CA 0.911 59.114 58.200 0.005 0.000 0.914 410 S CB -0.065 63.136 63.200 0.001 0.000 0.776 410 S HN 1.492 nan 8.310 nan 0.000 0.523 411 G N 0.416 109.217 108.800 0.002 0.000 2.225 411 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.267 411 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.267 411 G C -0.024 174.874 174.900 -0.004 0.000 1.024 411 G CA 0.451 45.551 45.100 -0.000 0.000 0.784 411 G HN 0.766 nan 8.290 nan 0.000 0.507 412 V N -0.287 119.623 119.914 -0.007 0.000 3.166 412 V HA 0.876 4.995 4.120 -0.001 0.000 0.317 412 V C 0.997 177.082 176.094 -0.016 0.000 1.136 412 V CA 0.139 62.431 62.300 -0.013 0.000 1.035 412 V CB 2.049 33.861 31.823 -0.019 0.000 1.110 412 V HN 1.147 nan 8.190 nan 0.000 0.450 413 S N 0.248 115.935 115.700 -0.021 0.000 2.617 413 S HA 0.142 4.611 4.470 -0.001 0.000 0.269 413 S C 1.263 175.844 174.600 -0.031 0.000 1.292 413 S CA 0.370 58.557 58.200 -0.022 0.000 1.010 413 S CB 1.272 64.459 63.200 -0.022 0.000 0.944 413 S HN 1.159 nan 8.310 nan 0.000 0.536 414 T N 0.046 114.583 114.554 -0.028 0.000 2.881 414 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 414 T C 1.757 176.426 174.700 -0.051 0.000 1.068 414 T CA 0.629 62.707 62.100 -0.037 0.000 1.131 414 T CB -0.382 68.472 68.868 -0.022 0.000 0.871 414 T HN 0.601 nan 8.240 nan 0.000 0.479 415 R N 1.233 121.707 120.500 -0.043 0.000 2.081 415 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 415 R C 2.096 178.358 176.300 -0.063 0.000 1.131 415 R CA 1.793 57.865 56.100 -0.047 0.000 0.960 415 R CB -0.517 29.760 30.300 -0.038 0.000 0.856 415 R HN 0.561 nan 8.270 nan 0.000 0.436 416 D N 0.040 120.403 120.400 -0.062 0.000 2.117 416 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 416 D C 2.007 178.251 176.300 -0.095 0.000 0.982 416 D CA 0.949 54.906 54.000 -0.073 0.000 0.828 416 D CB -0.142 40.623 40.800 -0.057 0.000 0.967 416 D HN 0.024 nan 8.370 nan 0.000 0.464 417 V N 1.004 120.857 119.914 -0.103 0.000 2.343 417 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 417 V C 2.504 178.482 176.094 -0.193 0.000 1.051 417 V CA 1.503 63.709 62.300 -0.156 0.000 1.036 417 V CB -0.472 31.253 31.823 -0.163 0.000 0.654 417 V HN 0.097 nan 8.190 nan 0.000 0.451 418 Q N 0.470 120.183 119.800 -0.145 0.000 2.123 418 Q HA -0.183 4.156 4.340 -0.001 0.000 0.199 418 Q C 2.229 178.168 176.000 -0.100 0.000 0.966 418 Q CA 1.832 57.559 55.803 -0.126 0.000 0.845 418 Q CB -0.423 28.266 28.738 -0.081 0.000 0.907 418 Q HN 0.684 nan 8.270 nan 0.000 0.439 419 E N -0.029 120.112 120.200 -0.098 0.000 2.110 419 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 419 E C 1.931 178.465 176.600 -0.110 0.000 0.988 419 E CA 1.178 57.518 56.400 -0.101 0.000 0.804 419 E CB -0.252 29.381 29.700 -0.112 0.000 0.745 419 E HN 0.539 nan 8.360 nan 0.000 0.458 420 L N 0.581 121.736 121.223 -0.113 0.000 2.027 420 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 420 L C 2.583 179.442 176.870 -0.018 0.000 1.074 420 L CA 0.869 55.657 54.840 -0.085 0.000 0.745 420 L CB -0.181 41.822 42.059 -0.093 0.000 0.898 420 L HN 0.187 nan 8.230 nan 0.000 0.433 421 L N -0.554 120.630 121.223 -0.065 0.000 2.131 421 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 421 L C 2.437 179.367 176.870 0.100 0.000 1.092 421 L CA 1.647 56.490 54.840 0.005 0.000 0.759 421 L CB -0.764 41.219 42.059 -0.126 0.000 0.903 421 L HN 0.319 nan 8.230 nan 0.000 0.435 422 T N -1.220 113.351 114.554 0.027 0.000 2.812 422 T HA -0.178 4.171 4.350 -0.001 0.000 0.264 422 T C 1.881 176.609 174.700 0.046 0.000 1.042 422 T CA 1.074 63.189 62.100 0.026 0.000 1.140 422 T CB -0.088 68.772 68.868 -0.014 0.000 0.870 422 T HN 0.380 nan 8.240 nan 0.000 0.445 423 Q N -0.203 119.627 119.800 0.050 0.000 2.079 423 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 423 Q C 2.080 178.205 176.000 0.208 0.000 0.974 423 Q CA 1.444 57.315 55.803 0.112 0.000 0.840 423 Q CB -0.349 28.421 28.738 0.053 0.000 0.898 423 Q HN 0.671 nan 8.270 nan 0.000 0.430 424 Y N 1.360 121.715 120.300 0.093 0.000 2.181 424 Y HA -0.237 4.312 4.550 -0.000 0.000 0.288 424 Y C 2.175 178.156 175.900 0.135 0.000 1.146 424 Y CA 1.904 60.070 58.100 0.110 0.000 1.164 424 Y CB -0.546 37.949 38.460 0.060 0.000 0.982 424 Y HN -0.061 nan 8.280 nan 0.000 0.515 425 T N 0.448 114.885 114.554 -0.196 0.000 2.708 425 T HA -0.200 4.150 4.350 -0.001 0.000 0.266 425 T C 1.784 176.377 174.700 -0.178 0.000 1.037 425 T CA 1.869 63.796 62.100 -0.287 0.000 1.146 425 T CB -0.296 68.540 68.868 -0.054 0.000 0.865 425 T HN 0.168 nan 8.240 nan 0.000 0.435 426 K N 0.538 120.901 120.400 -0.060 0.000 2.009 426 K HA -0.065 4.254 4.320 -0.001 0.000 0.210 426 K C 1.849 178.407 176.600 -0.070 0.000 1.049 426 K CA 1.311 57.571 56.287 -0.045 0.000 0.929 426 K CB -0.613 31.889 32.500 0.003 0.000 0.714 426 K HN 0.262 nan 8.250 nan 0.000 0.440 427 F N 0.690 120.555 119.950 -0.141 0.000 2.046 427 F HA -0.178 4.348 4.527 -0.001 0.000 0.297 427 F C 2.048 177.740 175.800 -0.179 0.000 1.123 427 F CA 1.850 59.753 58.000 -0.161 0.000 1.199 427 F CB -0.886 38.037 39.000 -0.130 0.000 0.972 427 F HN 0.124 nan 8.300 nan 0.000 0.474 428 A N -0.288 122.553 122.820 0.035 0.000 1.958 428 A HA -0.316 4.004 4.320 -0.001 0.000 0.221 428 A C 2.100 179.628 177.584 -0.093 0.000 1.178 428 A CA 2.181 54.179 52.037 -0.066 0.000 0.642 428 A CB -0.983 17.786 19.000 -0.385 0.000 0.816 428 A HN 0.658 nan 8.150 nan 0.000 0.453 429 Q N -1.442 118.279 119.800 -0.132 0.000 2.224 429 Q HA -0.011 4.329 4.340 -0.001 0.000 0.203 429 Q C 2.023 177.947 176.000 -0.127 0.000 0.970 429 Q CA 1.368 57.105 55.803 -0.111 0.000 0.865 429 Q CB -0.165 28.513 28.738 -0.101 0.000 0.922 429 Q HN 0.753 nan 8.270 nan 0.000 0.445 430 M N -0.833 118.647 119.600 -0.200 0.000 2.447 430 M HA -0.063 4.417 4.480 -0.001 0.000 0.264 430 M C 1.488 177.663 176.300 -0.208 0.000 1.095 430 M CA 0.588 55.743 55.300 -0.241 0.000 1.125 430 M CB 0.438 32.810 32.600 -0.379 0.000 1.389 430 M HN 0.022 nan 8.290 nan 0.000 0.459 431 V N 0.016 119.829 119.914 -0.168 0.000 2.943 431 V HA 0.386 4.505 4.120 -0.001 0.000 0.211 431 V C 0.667 176.753 176.094 -0.014 0.000 1.187 431 V CA 1.243 63.506 62.300 -0.061 0.000 1.278 431 V CB -0.282 31.578 31.823 0.061 0.000 1.008 431 V HN 0.360 nan 8.190 nan 0.000 0.509 432 K N 0.000 120.413 120.400 0.022 0.000 2.780 432 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 432 K CA 0.000 nan 56.287 nan 0.000 0.838 432 K CB 0.000 nan 32.500 nan 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543