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 2oo1_1_D DATA FIRST_RESID 307 DATA SEQUENCE KLSEHLRYCD SILREMLSKK HAAYAWPFYK PVDAEALELH DYHDIIKHPM DATA SEQUENCE DLSTVKRKMD GREYPDAQGF AADVRLMFSN CYKYNPPDHE VVAMARKLQD DATA SEQUENCE VFEMRFAKMP 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 307 K HA 0.000 nan 4.320 nan 0.000 0.191 307 K C 0.000 176.614 176.600 0.023 0.000 0.988 307 K CA 0.000 56.297 56.287 0.016 0.000 0.838 307 K CB 0.000 32.507 32.500 0.012 0.000 1.064 308 L N 2.467 123.706 121.223 0.027 0.000 2.334 308 L HA 0.653 4.993 4.340 0.000 0.000 0.275 308 L C 1.482 178.372 176.870 0.032 0.000 1.036 308 L CA -1.011 53.851 54.840 0.037 0.000 0.807 308 L CB 2.067 44.149 42.059 0.039 0.000 1.231 308 L HN 1.017 nan 8.230 nan 0.000 0.438 309 S N 0.579 116.301 115.700 0.036 0.000 2.598 309 S HA 0.030 4.500 4.470 0.000 0.000 0.256 309 S C 0.862 175.483 174.600 0.035 0.000 1.350 309 S CA -0.311 57.899 58.200 0.017 0.000 0.984 309 S CB 0.714 63.914 63.200 0.001 0.000 0.930 309 S HN 0.722 nan 8.310 nan 0.000 0.577 310 E N 0.152 120.357 120.200 0.009 0.000 2.051 310 E HA -0.187 4.163 4.350 0.000 0.000 0.192 310 E C 1.963 178.659 176.600 0.160 0.000 0.991 310 E CA 1.668 58.100 56.400 0.054 0.000 0.799 310 E CB -0.328 29.381 29.700 0.015 0.000 0.748 310 E HN 0.780 nan 8.360 nan 0.000 0.449 311 H N -0.087 118.991 119.070 0.015 0.000 2.353 311 H HA -0.069 4.487 4.556 0.000 0.000 0.300 311 H C 2.251 177.617 175.328 0.063 0.000 1.090 311 H CA 0.677 56.739 56.048 0.024 0.000 1.327 311 H CB 0.144 29.914 29.762 0.013 0.000 1.383 311 H HN 0.108 nan 8.280 nan 0.000 0.508 312 L N 0.241 121.569 121.223 0.175 0.000 2.217 312 L HA -0.095 4.245 4.340 0.000 0.000 0.211 312 L C 2.485 179.366 176.870 0.018 0.000 1.107 312 L CA 0.583 55.462 54.840 0.065 0.000 0.783 312 L CB -0.106 41.998 42.059 0.075 0.000 0.919 312 L HN 0.197 nan 8.230 nan 0.000 0.442 313 R N -1.090 119.449 120.500 0.064 0.000 2.096 313 R HA -0.214 4.126 4.340 0.000 0.000 0.235 313 R C 2.233 178.565 176.300 0.053 0.000 1.127 313 R CA 1.657 57.785 56.100 0.047 0.000 0.968 313 R CB -0.462 29.876 30.300 0.064 0.000 0.861 313 R HN 0.280 nan 8.270 nan 0.000 0.440 314 Y N 0.692 120.980 120.300 -0.019 0.000 2.181 314 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 314 Y C 2.367 178.229 175.900 -0.063 0.000 1.146 314 Y CA 1.291 59.374 58.100 -0.028 0.000 1.164 314 Y CB -0.290 38.152 38.460 -0.029 0.000 0.982 314 Y HN 0.031 nan 8.280 nan 0.000 0.515 315 C N 0.122 119.393 119.300 -0.048 0.000 2.425 315 C HA -0.164 4.296 4.460 0.000 0.000 0.277 315 C C 2.470 177.155 174.990 -0.507 0.000 1.280 315 C CA 1.458 60.246 59.018 -0.384 0.000 1.744 315 C CB -1.182 26.112 27.740 -0.744 0.000 1.989 315 C HN 0.669 nan 8.230 nan 0.000 0.491 316 D N 0.463 120.676 120.400 -0.311 0.000 2.149 316 D HA -0.148 4.493 4.640 0.000 0.000 0.198 316 D C 2.283 178.521 176.300 -0.103 0.000 0.990 316 D CA 1.740 55.643 54.000 -0.162 0.000 0.839 316 D CB -0.159 40.597 40.800 -0.074 0.000 0.948 316 D HN 0.402 nan 8.370 nan 0.000 0.460 317 S N -1.147 114.469 115.700 -0.140 0.000 2.382 317 S HA -0.090 4.381 4.470 0.000 0.000 0.228 317 S C 2.095 176.631 174.600 -0.107 0.000 1.027 317 S CA 0.931 59.051 58.200 -0.133 0.000 0.991 317 S CB -0.363 62.711 63.200 -0.210 0.000 0.823 317 S HN 0.346 nan 8.310 nan 0.000 0.469 318 I N 1.029 121.514 120.570 -0.142 0.000 2.179 318 I HA -0.143 4.027 4.170 0.000 0.000 0.242 318 I C 2.374 178.596 176.117 0.175 0.000 1.088 318 I CA 0.883 62.203 61.300 0.033 0.000 1.357 318 I CB -0.453 37.656 38.000 0.182 0.000 1.051 318 I HN 0.328 nan 8.210 nan 0.000 0.409 319 L N 1.268 122.613 121.223 0.203 0.000 1.989 319 L HA -0.218 4.122 4.340 0.000 0.000 0.211 319 L C 2.633 179.586 176.870 0.139 0.000 1.071 319 L CA 1.897 56.875 54.840 0.229 0.000 0.749 319 L CB -0.666 41.525 42.059 0.221 0.000 0.890 319 L HN 0.083 nan 8.230 nan 0.000 0.431 320 R N -0.632 119.916 120.500 0.081 0.000 2.120 320 R HA -0.198 4.142 4.340 0.000 0.000 0.234 320 R C 2.239 178.593 176.300 0.090 0.000 1.123 320 R CA 1.483 57.620 56.100 0.062 0.000 0.975 320 R CB -0.369 29.948 30.300 0.028 0.000 0.866 320 R HN 0.597 nan 8.270 nan 0.000 0.446 321 E N 0.918 121.184 120.200 0.110 0.000 2.051 321 E HA -0.190 4.160 4.350 0.000 0.000 0.192 321 E C 1.939 178.707 176.600 0.280 0.000 0.991 321 E CA 1.137 57.644 56.400 0.178 0.000 0.799 321 E CB 0.042 29.849 29.700 0.178 0.000 0.748 321 E HN 0.253 nan 8.360 nan 0.000 0.449 322 M N 0.187 119.921 119.600 0.223 0.000 2.202 322 M HA -0.152 4.328 4.480 0.000 0.000 0.262 322 M C 1.855 178.317 176.300 0.271 0.000 1.063 322 M CA 1.117 56.551 55.300 0.224 0.000 1.097 322 M CB -0.018 32.694 32.600 0.187 0.000 1.382 322 M HN 0.202 nan 8.290 nan 0.000 0.413 323 L N -0.077 121.265 121.223 0.198 0.000 2.611 323 L HA 0.067 4.407 4.340 0.000 0.000 0.229 323 L C 1.185 178.106 176.870 0.084 0.000 1.137 323 L CA -0.520 54.391 54.840 0.117 0.000 0.901 323 L CB -0.224 41.836 42.059 0.002 0.000 1.098 323 L HN 0.203 nan 8.230 nan 0.000 0.456 324 S N -2.005 113.782 115.700 0.144 0.000 2.693 324 S HA 0.130 4.600 4.470 0.000 0.000 0.276 324 S C 1.224 175.871 174.600 0.077 0.000 1.192 324 S CA -0.758 57.492 58.200 0.084 0.000 0.994 324 S CB 1.847 65.090 63.200 0.072 0.000 1.012 324 S HN -0.068 nan 8.310 nan 0.000 0.550 325 K N 0.677 121.095 120.400 0.030 0.000 2.209 325 K HA -0.033 4.287 4.320 0.000 0.000 0.204 325 K C 2.037 178.617 176.600 -0.033 0.000 1.048 325 K CA 1.569 57.869 56.287 0.021 0.000 0.940 325 K CB -0.850 31.655 32.500 0.009 0.000 0.729 325 K HN 0.779 nan 8.250 nan 0.000 0.451 326 K N -0.034 120.297 120.400 -0.114 0.000 2.113 326 K HA -0.194 4.127 4.320 0.000 0.000 0.208 326 K C 1.212 177.584 176.600 -0.379 0.000 1.047 326 K CA 1.779 57.904 56.287 -0.269 0.000 0.928 326 K CB -0.073 32.163 32.500 -0.439 0.000 0.716 326 K HN 0.479 nan 8.250 nan 0.000 0.446 327 H N -1.532 117.488 119.070 -0.084 0.000 2.592 327 H HA 0.238 4.794 4.556 0.000 0.000 0.279 327 H C 1.261 176.295 175.328 -0.491 0.000 1.089 327 H CA 0.470 56.273 56.048 -0.408 0.000 1.150 327 H CB 0.816 30.462 29.762 -0.194 0.000 1.575 327 H HN 0.256 nan 8.280 nan 0.000 0.547 328 A N 1.192 123.973 122.820 -0.065 0.000 2.019 328 A HA -0.038 4.282 4.320 0.000 0.000 0.219 328 A C 2.570 180.210 177.584 0.093 0.000 1.164 328 A CA 1.279 53.382 52.037 0.110 0.000 0.644 328 A CB -0.393 18.719 19.000 0.186 0.000 0.805 328 A HN 0.379 nan 8.150 nan 0.000 0.449 329 A N -0.710 122.110 122.820 0.000 0.000 1.978 329 A HA -0.052 4.268 4.320 0.000 0.000 0.220 329 A C 1.899 179.645 177.584 0.270 0.000 1.170 329 A CA 1.689 53.842 52.037 0.194 0.000 0.636 329 A CB -0.684 18.452 19.000 0.226 0.000 0.810 329 A HN 1.038 nan 8.150 nan 0.000 0.448 330 Y N -4.721 115.680 120.300 0.168 0.000 2.426 330 Y HA 0.679 5.229 4.550 0.000 0.000 0.249 330 Y C 1.983 177.869 175.900 -0.023 0.000 1.103 330 Y CA -0.026 58.092 58.100 0.030 0.000 1.256 330 Y CB -0.305 38.208 38.460 0.088 0.000 1.208 330 Y HN 0.103 nan 8.280 nan 0.000 0.519 331 A N 2.266 125.039 122.820 -0.078 0.000 2.123 331 A HA -0.010 4.310 4.320 0.000 0.000 0.214 331 A C 1.741 179.074 177.584 -0.419 0.000 1.152 331 A CA 0.725 52.790 52.037 0.047 0.000 0.728 331 A CB -1.239 17.880 19.000 0.198 0.000 0.814 331 A HN 0.798 nan 8.150 nan 0.000 0.464 332 W N 0.461 121.324 121.300 -0.728 0.000 2.392 332 W HA -0.049 4.611 4.660 0.000 0.000 0.279 332 W C -1.681 174.357 176.519 -0.802 0.000 1.225 332 W CA 1.168 57.725 57.345 -1.314 0.000 1.233 332 W CB -2.133 26.907 29.460 -0.700 0.000 1.122 332 W HN 0.261 nan 8.180 nan 0.000 0.561 333 P HA -0.138 nan 4.420 nan 0.000 0.225 333 P C 0.772 177.463 177.300 -1.015 0.000 1.148 333 P CA 1.500 63.870 63.100 -1.217 0.000 0.779 333 P CB -0.595 30.113 31.700 -1.653 0.000 0.780 334 F N -4.376 115.427 119.950 -0.246 0.000 2.695 334 F HA 0.169 4.696 4.527 0.000 0.000 0.303 334 F C 1.702 177.544 175.800 0.070 0.000 1.091 334 F CA -0.156 57.774 58.000 -0.117 0.000 1.300 334 F CB -0.794 38.116 39.000 -0.150 0.000 1.071 334 F HN -0.143 nan 8.300 nan 0.000 0.578 335 Y N 0.916 121.260 120.300 0.074 0.000 2.242 335 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 335 Y C 1.026 176.953 175.900 0.046 0.000 1.137 335 Y CA 0.391 58.540 58.100 0.082 0.000 1.181 335 Y CB -0.568 37.957 38.460 0.107 0.000 0.989 335 Y HN -0.049 nan 8.280 nan 0.000 0.527 336 K N -1.148 119.361 120.400 0.182 0.000 2.480 336 K HA 0.368 4.688 4.320 0.000 0.000 0.258 336 K C -2.843 173.778 176.600 0.035 0.000 0.990 336 K CA -2.188 54.157 56.287 0.097 0.000 0.857 336 K CB 1.879 34.432 32.500 0.088 0.000 1.384 336 K HN -0.325 nan 8.250 nan 0.000 0.446 337 P HA -0.030 nan 4.420 nan 0.000 0.266 337 P C -0.608 176.654 177.300 -0.063 0.000 1.195 337 P CA -0.331 62.766 63.100 -0.006 0.000 0.768 337 P CB 0.366 32.075 31.700 0.015 0.000 0.838 338 V N 3.353 123.179 119.914 -0.146 0.000 2.540 338 V HA -0.067 4.053 4.120 0.000 0.000 0.297 338 V C 0.889 176.826 176.094 -0.260 0.000 1.024 338 V CA 0.777 62.884 62.300 -0.322 0.000 1.105 338 V CB -0.199 31.185 31.823 -0.731 0.000 0.938 338 V HN 0.547 nan 8.190 nan 0.000 0.482 339 D N 4.578 124.858 120.400 -0.200 0.000 2.500 339 D HA 0.424 5.064 4.640 0.000 0.000 0.219 339 D C 0.889 177.091 176.300 -0.164 0.000 1.137 339 D CA 0.142 54.070 54.000 -0.121 0.000 0.946 339 D CB 1.358 42.117 40.800 -0.068 0.000 1.022 339 D HN 0.565 nan 8.370 nan 0.000 0.518 340 A N 2.731 125.446 122.820 -0.177 0.000 1.933 340 A HA -0.166 4.154 4.320 0.000 0.000 0.218 340 A C 2.103 179.635 177.584 -0.087 0.000 1.175 340 A CA 1.251 53.166 52.037 -0.204 0.000 0.628 340 A CB -0.124 18.821 19.000 -0.091 0.000 0.814 340 A HN 0.474 nan 8.150 nan 0.000 0.444 341 E N -0.643 119.547 120.200 -0.017 0.000 2.051 341 E HA -0.061 4.289 4.350 0.000 0.000 0.192 341 E C 2.491 179.081 176.600 -0.017 0.000 0.991 341 E CA 1.112 57.516 56.400 0.007 0.000 0.799 341 E CB -0.959 28.756 29.700 0.025 0.000 0.748 341 E HN 0.838 nan 8.360 nan 0.000 0.449 342 A N 0.364 123.165 122.820 -0.031 0.000 1.972 342 A HA 0.009 4.329 4.320 0.000 0.000 0.219 342 A C 2.186 179.745 177.584 -0.042 0.000 1.169 342 A CA 1.217 53.237 52.037 -0.029 0.000 0.635 342 A CB -0.416 18.566 19.000 -0.029 0.000 0.810 342 A HN 0.388 nan 8.150 nan 0.000 0.446 343 L N -0.923 120.255 121.223 -0.076 0.000 2.592 343 L HA 0.092 4.432 4.340 0.000 0.000 0.227 343 L C -0.029 176.773 176.870 -0.113 0.000 1.127 343 L CA 0.131 54.923 54.840 -0.080 0.000 0.884 343 L CB -0.347 41.648 42.059 -0.106 0.000 1.065 343 L HN 0.445 nan 8.230 nan 0.000 0.457 344 E N 0.504 120.612 120.200 -0.153 0.000 2.389 344 E HA -0.224 4.126 4.350 0.000 0.000 0.243 344 E C -0.220 176.015 176.600 -0.608 0.000 1.154 344 E CA 0.138 56.320 56.400 -0.363 0.000 0.723 344 E CB -1.762 27.806 29.700 -0.219 0.000 1.261 344 E HN 0.471 nan 8.360 nan 0.000 0.390 345 L N 1.154 122.185 121.223 -0.319 0.000 2.389 345 L HA 0.191 4.531 4.340 0.000 0.000 0.265 345 L C 1.337 178.166 176.870 -0.068 0.000 1.167 345 L CA -0.232 54.518 54.840 -0.149 0.000 1.045 345 L CB -0.230 41.740 42.059 -0.149 0.000 1.351 345 L HN 0.208 nan 8.230 nan 0.000 0.419 346 H N 0.143 119.288 119.070 0.124 0.000 2.457 346 H HA -0.138 4.418 4.556 0.000 0.000 0.294 346 H C 1.246 176.646 175.328 0.119 0.000 1.064 346 H CA 1.356 57.467 56.048 0.104 0.000 1.330 346 H CB 0.305 30.118 29.762 0.085 0.000 1.395 346 H HN 0.673 nan 8.280 nan 0.000 0.541 347 D N -0.727 119.826 120.400 0.254 0.000 2.349 347 D HA -0.127 4.513 4.640 0.000 0.000 0.214 347 D C 1.549 177.938 176.300 0.149 0.000 1.063 347 D CA -0.145 53.983 54.000 0.212 0.000 0.847 347 D CB -0.630 40.313 40.800 0.238 0.000 0.933 347 D HN 0.377 nan 8.370 nan 0.000 0.513 348 Y N 1.862 122.092 120.300 -0.116 0.000 2.097 348 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 348 Y C 1.972 177.630 175.900 -0.403 0.000 1.152 348 Y CA 1.939 59.725 58.100 -0.523 0.000 1.136 348 Y CB -0.245 37.739 38.460 -0.794 0.000 0.975 348 Y HN 0.102 nan 8.280 nan 0.000 0.498 349 H N -0.523 118.533 119.070 -0.023 0.000 2.547 349 H HA -0.057 4.499 4.556 0.000 0.000 0.272 349 H C 1.278 176.553 175.328 -0.089 0.000 0.989 349 H CA 1.110 57.112 56.048 -0.077 0.000 1.214 349 H CB -0.006 29.763 29.762 0.011 0.000 1.389 349 H HN 0.516 nan 8.280 nan 0.000 0.577 350 D N 0.467 120.879 120.400 0.020 0.000 2.183 350 D HA -0.041 4.599 4.640 0.000 0.000 0.203 350 D C 2.145 178.422 176.300 -0.038 0.000 0.969 350 D CA 0.555 54.560 54.000 0.009 0.000 0.842 350 D CB 0.325 41.149 40.800 0.039 0.000 0.957 350 D HN 0.399 nan 8.370 nan 0.000 0.484 351 I N 0.409 120.929 120.570 -0.084 0.000 2.628 351 I HA -0.046 4.124 4.170 0.000 0.000 0.255 351 I C 0.566 176.576 176.117 -0.178 0.000 1.119 351 I CA 0.363 61.610 61.300 -0.087 0.000 1.448 351 I CB 0.536 38.549 38.000 0.020 0.000 1.133 351 I HN -0.178 nan 8.210 nan 0.000 0.438 352 I N 2.301 122.645 120.570 -0.376 0.000 2.306 352 I HA 0.141 4.311 4.170 0.000 0.000 0.288 352 I C 0.766 176.729 176.117 -0.257 0.000 1.036 352 I CA -0.074 60.989 61.300 -0.394 0.000 1.221 352 I CB 1.102 38.625 38.000 -0.794 0.000 1.385 352 I HN 0.104 nan 8.210 nan 0.000 0.472 353 K N 4.047 124.317 120.400 -0.217 0.000 2.365 353 K HA 0.082 4.402 4.320 0.000 0.000 0.197 353 K C 0.257 176.493 176.600 -0.606 0.000 1.042 353 K CA 0.799 56.866 56.287 -0.367 0.000 0.987 353 K CB 0.196 32.442 32.500 -0.423 0.000 0.779 353 K HN 0.490 nan 8.250 nan 0.000 0.484 354 H N 0.402 119.464 119.070 -0.014 0.000 2.488 354 H HA 0.296 4.852 4.556 0.000 0.000 0.237 354 H C -2.520 172.809 175.328 0.002 0.000 1.395 354 H CA -2.397 53.652 56.048 0.000 0.000 1.491 354 H CB 0.845 30.600 29.762 -0.012 0.000 1.567 354 H HN -0.110 nan 8.280 nan 0.000 0.508 355 P HA 0.055 nan 4.420 nan 0.000 0.267 355 P C 0.011 177.354 177.300 0.072 0.000 1.200 355 P CA -0.044 63.122 63.100 0.111 0.000 0.772 355 P CB 0.717 32.524 31.700 0.178 0.000 0.855 356 M N 2.438 122.058 119.600 0.034 0.000 2.471 356 M HA 0.420 4.900 4.480 0.000 0.000 0.284 356 M C -2.188 174.093 176.300 -0.031 0.000 1.203 356 M CA -0.406 54.886 55.300 -0.014 0.000 0.915 356 M CB 2.003 34.564 32.600 -0.066 0.000 1.734 356 M HN 0.463 nan 8.290 nan 0.000 0.485 357 D N 3.056 123.439 120.400 -0.029 0.000 2.615 357 D HA 0.273 4.913 4.640 0.000 0.000 0.267 357 D C -0.283 176.014 176.300 -0.006 0.000 1.236 357 D CA -0.562 53.435 54.000 -0.005 0.000 0.839 357 D CB 0.791 41.614 40.800 0.038 0.000 1.380 357 D HN 0.701 nan 8.370 nan 0.000 0.433 358 L N 0.606 121.852 121.223 0.039 0.000 2.201 358 L HA -0.164 4.176 4.340 0.000 0.000 0.212 358 L C 2.658 179.568 176.870 0.067 0.000 1.105 358 L CA 1.759 56.630 54.840 0.052 0.000 0.775 358 L CB -0.486 41.652 42.059 0.131 0.000 0.913 358 L HN 0.554 nan 8.230 nan 0.000 0.440 359 S N -1.484 114.257 115.700 0.069 0.000 2.383 359 S HA -0.170 4.300 4.470 0.000 0.000 0.227 359 S C 1.926 176.552 174.600 0.044 0.000 1.026 359 S CA 1.590 59.818 58.200 0.048 0.000 0.981 359 S CB -0.607 62.619 63.200 0.043 0.000 0.818 359 S HN 0.344 nan 8.310 nan 0.000 0.472 360 T N 2.241 116.819 114.554 0.042 0.000 2.777 360 T HA 0.022 4.372 4.350 0.000 0.000 0.266 360 T C 1.913 176.654 174.700 0.068 0.000 1.040 360 T CA 1.368 63.490 62.100 0.038 0.000 1.141 360 T CB -0.562 68.322 68.868 0.027 0.000 0.868 360 T HN 0.296 nan 8.240 nan 0.000 0.444 361 V N 1.711 121.684 119.914 0.099 0.000 2.343 361 V HA -0.182 3.938 4.120 0.000 0.000 0.247 361 V C 2.500 178.742 176.094 0.247 0.000 1.051 361 V CA 1.653 64.087 62.300 0.223 0.000 1.036 361 V CB -0.561 31.349 31.823 0.145 0.000 0.654 361 V HN 0.444 nan 8.190 nan 0.000 0.451 362 K N 0.316 120.806 120.400 0.149 0.000 2.026 362 K HA -0.242 4.078 4.320 0.000 0.000 0.208 362 K C 2.427 179.077 176.600 0.082 0.000 1.048 362 K CA 1.821 58.176 56.287 0.115 0.000 0.929 362 K CB -0.202 32.338 32.500 0.067 0.000 0.713 362 K HN 0.320 nan 8.250 nan 0.000 0.439 363 R N 0.942 121.474 120.500 0.052 0.000 2.083 363 R HA -0.164 4.176 4.340 0.000 0.000 0.237 363 R C 2.002 178.302 176.300 -0.001 0.000 1.137 363 R CA 2.023 58.134 56.100 0.019 0.000 0.951 363 R CB -0.017 30.285 30.300 0.004 0.000 0.851 363 R HN 0.149 nan 8.270 nan 0.000 0.434 364 K N -0.250 120.138 120.400 -0.020 0.000 2.057 364 K HA -0.165 4.155 4.320 0.000 0.000 0.206 364 K C 2.068 178.618 176.600 -0.084 0.000 1.050 364 K CA 1.678 57.869 56.287 -0.160 0.000 0.935 364 K CB -0.196 32.048 32.500 -0.426 0.000 0.715 364 K HN 0.118 nan 8.250 nan 0.000 0.439 365 M N 1.653 121.339 119.600 0.143 0.000 2.132 365 M HA -0.134 4.346 4.480 0.000 0.000 0.263 365 M C 0.957 177.311 176.300 0.090 0.000 1.065 365 M CA 1.791 57.216 55.300 0.209 0.000 1.122 365 M CB -0.106 32.645 32.600 0.250 0.000 1.365 365 M HN -0.023 nan 8.290 nan 0.000 0.411 366 D N -0.443 119.994 120.400 0.061 0.000 2.178 366 D HA -0.049 4.591 4.640 0.000 0.000 0.201 366 D C 1.799 178.109 176.300 0.016 0.000 0.980 366 D CA 1.562 55.581 54.000 0.032 0.000 0.842 366 D CB -0.582 40.232 40.800 0.024 0.000 0.948 366 D HN 0.583 nan 8.370 nan 0.000 0.472 367 G N -0.162 108.638 108.800 0.001 0.000 2.985 367 G HA2 -0.112 3.848 3.960 0.000 0.000 0.209 367 G HA3 -0.112 3.848 3.960 0.000 0.000 0.209 367 G C 0.249 175.139 174.900 -0.017 0.000 1.165 367 G CA -0.297 44.794 45.100 -0.015 0.000 0.776 367 G HN -0.036 nan 8.290 nan 0.000 0.541 368 R N 0.037 120.538 120.500 0.001 0.000 3.531 368 R HA -0.142 4.198 4.340 0.000 0.000 0.280 368 R C 0.705 176.998 176.300 -0.011 0.000 1.130 368 R CA 0.953 57.063 56.100 0.018 0.000 0.757 368 R CB -2.571 27.741 30.300 0.020 0.000 1.218 368 R HN 0.599 nan 8.270 nan 0.000 0.454 369 E N -0.704 119.442 120.200 -0.090 0.000 2.385 369 E HA -0.021 4.329 4.350 0.000 0.000 0.194 369 E C -0.055 176.445 176.600 -0.168 0.000 1.013 369 E CA 0.389 56.692 56.400 -0.161 0.000 0.866 369 E CB 0.066 29.607 29.700 -0.265 0.000 0.832 369 E HN 0.322 nan 8.360 nan 0.000 0.500 370 Y N 2.056 122.396 120.300 0.066 0.000 2.442 370 Y HA 0.031 4.582 4.550 0.000 0.000 0.330 370 Y C -1.018 174.928 175.900 0.076 0.000 1.129 370 Y CA -1.911 56.241 58.100 0.088 0.000 1.365 370 Y CB 0.278 38.821 38.460 0.138 0.000 1.233 370 Y HN -0.016 nan 8.280 nan 0.000 0.529 371 P HA -0.018 nan 4.420 nan 0.000 0.224 371 P C -0.731 176.665 177.300 0.159 0.000 1.157 371 P CA 1.071 64.261 63.100 0.150 0.000 0.799 371 P CB 0.587 32.360 31.700 0.120 0.000 0.809 372 D N -3.112 117.414 120.400 0.210 0.000 2.713 372 D HA 0.373 5.013 4.640 0.000 0.000 0.306 372 D C 0.672 177.117 176.300 0.242 0.000 1.299 372 D CA -0.447 53.674 54.000 0.202 0.000 0.823 372 D CB -0.074 40.830 40.800 0.174 0.000 1.353 372 D HN -0.125 nan 8.370 nan 0.000 0.447 373 A N -0.535 122.451 122.820 0.277 0.000 1.940 373 A HA -0.175 4.145 4.320 0.000 0.000 0.219 373 A C 2.018 179.849 177.584 0.412 0.000 1.176 373 A CA 2.289 54.548 52.037 0.371 0.000 0.631 373 A CB -1.006 18.217 19.000 0.371 0.000 0.814 373 A HN 0.384 nan 8.150 nan 0.000 0.446 374 Q N -1.185 118.808 119.800 0.321 0.000 2.135 374 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 374 Q C 2.395 178.472 176.000 0.129 0.000 0.981 374 Q CA 1.250 57.197 55.803 0.240 0.000 0.856 374 Q CB -1.233 27.618 28.738 0.188 0.000 0.902 374 Q HN 0.902 nan 8.270 nan 0.000 0.425 375 G N -0.469 108.423 108.800 0.154 0.000 2.402 375 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 375 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 375 G C 1.195 176.082 174.900 -0.020 0.000 1.162 375 G CA 0.771 45.966 45.100 0.158 0.000 0.777 375 G HN 0.529 nan 8.290 nan 0.000 0.539 376 F N 2.579 122.245 119.950 -0.473 0.000 2.075 376 F HA 0.032 4.559 4.527 0.000 0.000 0.297 376 F C 2.756 178.288 175.800 -0.447 0.000 1.113 376 F CA 1.496 58.950 58.000 -0.909 0.000 1.218 376 F CB -0.494 38.105 39.000 -0.669 0.000 0.984 376 F HN 0.220 nan 8.300 nan 0.000 0.472 377 A N 0.634 123.197 122.820 -0.427 0.000 1.940 377 A HA -0.102 4.218 4.320 0.000 0.000 0.219 377 A C 2.438 179.758 177.584 -0.439 0.000 1.176 377 A CA 2.037 53.735 52.037 -0.564 0.000 0.631 377 A CB -1.650 16.977 19.000 -0.621 0.000 0.814 377 A HN 0.593 nan 8.150 nan 0.000 0.446 378 A N -0.121 122.548 122.820 -0.251 0.000 1.902 378 A HA -0.191 4.130 4.320 0.000 0.000 0.217 378 A C 1.814 179.266 177.584 -0.220 0.000 1.181 378 A CA 1.968 53.904 52.037 -0.168 0.000 0.623 378 A CB -0.614 18.351 19.000 -0.059 0.000 0.818 378 A HN 0.447 nan 8.150 nan 0.000 0.443 379 D N -0.386 119.870 120.400 -0.239 0.000 2.117 379 D HA -0.097 4.543 4.640 0.000 0.000 0.197 379 D C 2.073 178.117 176.300 -0.427 0.000 0.987 379 D CA 1.395 55.256 54.000 -0.232 0.000 0.829 379 D CB -0.348 40.405 40.800 -0.077 0.000 0.961 379 D HN 0.203 nan 8.370 nan 0.000 0.460 380 V N 0.883 120.371 119.914 -0.711 0.000 2.343 380 V HA -0.198 3.922 4.120 0.000 0.000 0.247 380 V C 2.411 178.036 176.094 -0.782 0.000 1.051 380 V CA 1.511 63.240 62.300 -0.952 0.000 1.036 380 V CB -0.338 30.569 31.823 -1.527 0.000 0.654 380 V HN 0.158 nan 8.190 nan 0.000 0.451 381 R N -0.519 119.663 120.500 -0.530 0.000 2.115 381 R HA -0.097 4.243 4.340 0.000 0.000 0.230 381 R C 2.217 178.409 176.300 -0.181 0.000 1.111 381 R CA 1.165 57.130 56.100 -0.225 0.000 0.976 381 R CB -0.492 29.737 30.300 -0.118 0.000 0.870 381 R HN 0.396 nan 8.270 nan 0.000 0.445 382 L N 1.075 122.168 121.223 -0.217 0.000 2.046 382 L HA -0.151 4.190 4.340 0.000 0.000 0.208 382 L C 2.284 179.040 176.870 -0.191 0.000 1.077 382 L CA 1.626 56.377 54.840 -0.149 0.000 0.747 382 L CB -0.431 41.556 42.059 -0.119 0.000 0.896 382 L HN 0.128 nan 8.230 nan 0.000 0.432 383 M N -1.642 117.761 119.600 -0.328 0.000 2.065 383 M HA -0.280 4.200 4.480 0.000 0.000 0.259 383 M C 2.121 178.167 176.300 -0.424 0.000 1.069 383 M CA 2.159 57.221 55.300 -0.396 0.000 1.110 383 M CB -0.234 31.991 32.600 -0.624 0.000 1.328 383 M HN 0.265 nan 8.290 nan 0.000 0.405 384 F N -0.157 119.528 119.950 -0.441 0.000 2.146 384 F HA -0.138 4.389 4.527 0.000 0.000 0.298 384 F C 3.069 178.430 175.800 -0.731 0.000 1.096 384 F CA 1.530 59.129 58.000 -0.668 0.000 1.275 384 F CB -1.468 37.200 39.000 -0.554 0.000 1.008 384 F HN 0.279 nan 8.300 nan 0.000 0.480 385 S N 0.378 115.981 115.700 -0.161 0.000 2.365 385 S HA -0.241 4.230 4.470 0.000 0.000 0.225 385 S C 2.119 176.685 174.600 -0.056 0.000 1.039 385 S CA 1.878 60.058 58.200 -0.034 0.000 1.033 385 S CB -0.430 62.784 63.200 0.023 0.000 0.887 385 S HN 0.344 nan 8.310 nan 0.000 0.447 386 N N 0.781 119.433 118.700 -0.079 0.000 2.149 386 N HA -0.104 4.636 4.740 0.000 0.000 0.188 386 N C 2.000 177.516 175.510 0.012 0.000 1.019 386 N CA 1.315 54.345 53.050 -0.033 0.000 0.857 386 N CB -1.384 37.087 38.487 -0.026 0.000 0.997 386 N HN 0.585 nan 8.380 nan 0.000 0.426 387 C N 0.576 119.840 119.300 -0.060 0.000 2.436 387 C HA -0.125 4.335 4.460 0.000 0.000 0.277 387 C C 2.383 177.394 174.990 0.035 0.000 1.241 387 C CA 0.505 59.520 59.018 -0.006 0.000 1.721 387 C CB -1.355 26.369 27.740 -0.026 0.000 2.043 387 C HN 0.404 nan 8.230 nan 0.000 0.472 388 Y N 1.468 121.822 120.300 0.090 0.000 2.181 388 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 388 Y C 2.547 178.464 175.900 0.027 0.000 1.146 388 Y CA 1.775 59.900 58.100 0.042 0.000 1.164 388 Y CB -1.096 37.378 38.460 0.023 0.000 0.982 388 Y HN 0.442 nan 8.280 nan 0.000 0.515 389 K N -0.833 119.665 120.400 0.164 0.000 2.025 389 K HA -0.230 4.090 4.320 0.000 0.000 0.207 389 K C 2.163 178.805 176.600 0.070 0.000 1.049 389 K CA 1.402 57.746 56.287 0.095 0.000 0.933 389 K CB -0.530 32.006 32.500 0.061 0.000 0.714 389 K HN 0.286 nan 8.250 nan 0.000 0.438 390 Y N 1.413 121.703 120.300 -0.017 0.000 2.220 390 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 390 Y C 0.002 175.909 175.900 0.011 0.000 1.129 390 Y CA 1.071 59.154 58.100 -0.029 0.000 1.161 390 Y CB -0.127 38.323 38.460 -0.017 0.000 0.997 390 Y HN 0.070 nan 8.280 nan 0.000 0.522 391 N N 1.375 120.020 118.700 -0.093 0.000 2.515 391 N HA 0.225 4.965 4.740 0.000 0.000 0.279 391 N C -2.743 172.723 175.510 -0.074 0.000 1.164 391 N CA -1.547 51.411 53.050 -0.154 0.000 0.982 391 N CB 0.494 38.917 38.487 -0.106 0.000 1.170 391 N HN -0.021 nan 8.380 nan 0.000 0.474 392 P HA 0.066 nan 4.420 nan 0.000 0.268 392 P C -1.997 175.341 177.300 0.064 0.000 1.205 392 P CA -0.947 62.161 63.100 0.013 0.000 0.771 392 P CB 0.302 32.027 31.700 0.041 0.000 0.858 393 P HA -0.141 nan 4.420 nan 0.000 0.222 393 P C 0.614 177.945 177.300 0.053 0.000 1.147 393 P CA 1.317 64.441 63.100 0.039 0.000 0.790 393 P CB -0.126 31.574 31.700 0.001 0.000 0.780 394 D N -3.182 117.251 120.400 0.055 0.000 2.340 394 D HA -0.095 4.545 4.640 0.000 0.000 0.220 394 D C 0.641 176.991 176.300 0.084 0.000 1.039 394 D CA -0.029 54.001 54.000 0.050 0.000 0.866 394 D CB -1.213 39.597 40.800 0.017 0.000 0.913 394 D HN 0.190 nan 8.370 nan 0.000 0.523 395 H N 1.248 120.327 119.070 0.016 0.000 2.707 395 H HA 0.069 4.625 4.556 0.000 0.000 0.359 395 H C 0.982 176.327 175.328 0.028 0.000 1.113 395 H CA 0.308 56.368 56.048 0.021 0.000 1.422 395 H CB 1.645 31.423 29.762 0.026 0.000 1.443 395 H HN -0.028 nan 8.280 nan 0.000 0.591 396 E N 3.278 123.592 120.200 0.190 0.000 2.160 396 E HA -0.137 4.213 4.350 0.000 0.000 0.195 396 E C 1.884 178.619 176.600 0.224 0.000 0.991 396 E CA 1.233 57.733 56.400 0.167 0.000 0.810 396 E CB -0.386 29.364 29.700 0.083 0.000 0.742 396 E HN 0.421 nan 8.360 nan 0.000 0.466 397 V N -0.669 119.478 119.914 0.388 0.000 2.515 397 V HA -0.161 3.959 4.120 0.000 0.000 0.250 397 V C 2.053 178.225 176.094 0.130 0.000 1.058 397 V CA 1.507 63.848 62.300 0.067 0.000 1.064 397 V CB -0.038 31.663 31.823 -0.202 0.000 0.675 397 V HN 0.267 nan 8.190 nan 0.000 0.461 398 V N 0.363 120.379 119.914 0.170 0.000 2.453 398 V HA -0.137 3.983 4.120 0.000 0.000 0.247 398 V C 2.764 178.973 176.094 0.192 0.000 1.048 398 V CA 1.825 64.266 62.300 0.235 0.000 1.049 398 V CB -1.001 30.949 31.823 0.211 0.000 0.672 398 V HN 0.622 nan 8.190 nan 0.000 0.457 399 A N -0.475 122.417 122.820 0.119 0.000 1.933 399 A HA -0.219 4.101 4.320 0.000 0.000 0.218 399 A C 2.221 179.833 177.584 0.046 0.000 1.175 399 A CA 2.081 54.151 52.037 0.055 0.000 0.628 399 A CB -0.439 18.583 19.000 0.036 0.000 0.814 399 A HN 0.504 nan 8.150 nan 0.000 0.444 400 M N -0.520 119.141 119.600 0.102 0.000 2.077 400 M HA -0.110 4.370 4.480 0.000 0.000 0.261 400 M C 2.583 179.014 176.300 0.218 0.000 1.070 400 M CA 1.456 56.846 55.300 0.151 0.000 1.125 400 M CB -0.486 32.184 32.600 0.116 0.000 1.339 400 M HN 0.439 nan 8.290 nan 0.000 0.409 401 A N 0.725 123.718 122.820 0.288 0.000 1.892 401 A HA -0.218 4.102 4.320 0.000 0.000 0.218 401 A C 2.177 179.675 177.584 -0.143 0.000 1.188 401 A CA 1.947 54.039 52.037 0.093 0.000 0.631 401 A CB -0.788 18.303 19.000 0.152 0.000 0.822 401 A HN 0.455 nan 8.150 nan 0.000 0.447 402 R N -0.853 119.646 120.500 -0.002 0.000 2.096 402 R HA -0.139 4.201 4.340 0.000 0.000 0.235 402 R C 2.357 178.544 176.300 -0.188 0.000 1.127 402 R CA 1.674 57.705 56.100 -0.115 0.000 0.968 402 R CB -0.252 29.996 30.300 -0.086 0.000 0.861 402 R HN 0.610 nan 8.270 nan 0.000 0.440 403 K N 0.580 120.871 120.400 -0.181 0.000 2.057 403 K HA -0.123 4.197 4.320 0.000 0.000 0.206 403 K C 1.972 178.462 176.600 -0.183 0.000 1.050 403 K CA 0.827 56.941 56.287 -0.289 0.000 0.935 403 K CB -0.051 32.080 32.500 -0.614 0.000 0.715 403 K HN -0.017 nan 8.250 nan 0.000 0.439 404 L N 1.526 122.732 121.223 -0.028 0.000 2.056 404 L HA -0.144 4.196 4.340 0.000 0.000 0.207 404 L C 2.378 179.181 176.870 -0.112 0.000 1.078 404 L CA 1.687 56.576 54.840 0.082 0.000 0.749 404 L CB -0.504 41.702 42.059 0.245 0.000 0.901 404 L HN 0.289 nan 8.230 nan 0.000 0.433 405 Q N -0.859 118.586 119.800 -0.590 0.000 2.135 405 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 405 Q C 1.681 177.582 176.000 -0.166 0.000 0.981 405 Q CA 1.892 57.287 55.803 -0.679 0.000 0.856 405 Q CB -0.006 28.068 28.738 -1.106 0.000 0.902 405 Q HN 0.521 nan 8.270 nan 0.000 0.425 406 D N -0.450 119.858 120.400 -0.153 0.000 2.116 406 D HA -0.168 4.472 4.640 0.000 0.000 0.193 406 D C 1.911 178.198 176.300 -0.021 0.000 0.998 406 D CA 1.421 55.377 54.000 -0.074 0.000 0.836 406 D CB -0.259 40.490 40.800 -0.084 0.000 0.951 406 D HN 0.153 nan 8.370 nan 0.000 0.449 407 V N 0.929 120.836 119.914 -0.012 0.000 2.261 407 V HA -0.244 3.876 4.120 0.000 0.000 0.246 407 V C 2.200 178.335 176.094 0.069 0.000 1.047 407 V CA 1.555 63.859 62.300 0.007 0.000 1.015 407 V CB -0.666 31.088 31.823 -0.115 0.000 0.642 407 V HN 0.098 nan 8.190 nan 0.000 0.446 408 F N 1.410 121.367 119.950 0.011 0.000 2.069 408 F HA -0.171 4.356 4.527 0.000 0.000 0.298 408 F C 2.508 178.377 175.800 0.115 0.000 1.113 408 F CA 2.019 60.069 58.000 0.083 0.000 1.214 408 F CB -0.355 38.715 39.000 0.117 0.000 0.978 408 F HN 0.125 nan 8.300 nan 0.000 0.474 409 E N 0.047 120.187 120.200 -0.100 0.000 2.110 409 E HA -0.249 4.101 4.350 0.000 0.000 0.193 409 E C 2.136 178.667 176.600 -0.116 0.000 0.988 409 E CA 1.564 57.863 56.400 -0.167 0.000 0.804 409 E CB -0.659 29.045 29.700 0.007 0.000 0.745 409 E HN 0.482 nan 8.360 nan 0.000 0.458 410 M N 1.046 120.611 119.600 -0.059 0.000 2.077 410 M HA -0.094 4.386 4.480 0.000 0.000 0.261 410 M C 1.894 178.189 176.300 -0.008 0.000 1.070 410 M CA 1.565 56.852 55.300 -0.021 0.000 1.125 410 M CB -0.094 32.507 32.600 0.002 0.000 1.339 410 M HN -0.165 nan 8.290 nan 0.000 0.409 411 R N -0.728 119.773 120.500 0.002 0.000 2.081 411 R HA -0.135 4.205 4.340 0.000 0.000 0.235 411 R C 2.282 178.667 176.300 0.142 0.000 1.131 411 R CA 1.629 57.776 56.100 0.079 0.000 0.960 411 R CB -1.616 28.715 30.300 0.052 0.000 0.856 411 R HN 0.478 nan 8.270 nan 0.000 0.436 412 F N 1.630 121.461 119.950 -0.199 0.000 2.186 412 F HA -0.070 4.457 4.527 0.000 0.000 0.299 412 F C 2.290 178.015 175.800 -0.126 0.000 1.090 412 F CA 1.077 58.963 58.000 -0.190 0.000 1.307 412 F CB -0.352 38.273 39.000 -0.626 0.000 1.019 412 F HN 0.037 nan 8.300 nan 0.000 0.489 413 A N -0.127 122.629 122.820 -0.107 0.000 1.972 413 A HA -0.156 4.165 4.320 0.000 0.000 0.219 413 A C 1.963 179.436 177.584 -0.185 0.000 1.169 413 A CA 1.343 53.294 52.037 -0.145 0.000 0.635 413 A CB -0.482 18.482 19.000 -0.061 0.000 0.810 413 A HN 0.274 nan 8.150 nan 0.000 0.446 414 K N -0.603 119.720 120.400 -0.129 0.000 2.437 414 K HA 0.174 4.494 4.320 0.000 0.000 0.198 414 K C 0.388 176.804 176.600 -0.307 0.000 1.024 414 K CA -0.189 56.019 56.287 -0.133 0.000 1.148 414 K CB -0.354 32.133 32.500 -0.021 0.000 0.860 414 K HN 0.643 nan 8.250 nan 0.000 0.515 415 M N 2.963 122.264 119.600 -0.498 0.000 2.269 415 M HA 0.032 4.513 4.480 0.000 0.000 0.350 415 M C -2.061 173.828 176.300 -0.684 0.000 1.429 415 M CA -1.003 53.716 55.300 -0.967 0.000 1.063 415 M CB 0.417 32.494 32.600 -0.872 0.000 1.841 415 M HN -0.115 nan 8.290 nan 0.000 0.455 416 P HA 0.000 nan 4.420 nan 0.000 0.216 416 P CA 0.000 62.902 63.100 -0.329 0.000 0.800 416 P CB 0.000 31.554 31.700 -0.243 0.000 0.726