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 1k6o_1_A DATA FIRST_RESID 303 DATA SEQUENCE SAITLWQFLL QLLQKPQNKH MICWTSNDGQ FKLLQAEEVA RLWGIRKNKP DATA SEQUENCE NMNYDKLSRA LRYYYVKNII KKVNGQKFVY KFVSYPEIL 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 303 S HA 0.000 nan 4.470 nan 0.000 0.327 303 S C 0.000 174.596 174.600 -0.007 0.000 1.055 303 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 303 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 304 A N 2.053 124.879 122.820 0.009 0.000 2.457 304 A HA 0.698 5.018 4.320 0.000 0.000 0.298 304 A C -0.137 177.473 177.584 0.043 0.000 1.288 304 A CA 0.145 52.197 52.037 0.025 0.000 0.956 304 A CB -0.329 18.692 19.000 0.036 0.000 1.135 304 A HN 0.629 nan 8.150 nan 0.000 0.535 305 I N 2.694 123.294 120.570 0.050 0.000 2.730 305 I HA 0.621 4.791 4.170 0.000 0.000 0.298 305 I C 0.001 176.228 176.117 0.183 0.000 1.089 305 I CA -0.323 61.029 61.300 0.087 0.000 1.041 305 I CB 2.529 40.582 38.000 0.088 0.000 1.235 305 I HN 0.620 nan 8.210 nan 0.000 0.423 306 T N 3.960 118.638 114.554 0.207 0.000 2.912 306 T HA 0.296 4.646 4.350 0.000 0.000 0.288 306 T C 0.788 175.692 174.700 0.339 0.000 1.030 306 T CA -0.759 61.565 62.100 0.374 0.000 1.020 306 T CB 1.805 70.959 68.868 0.478 0.000 1.056 306 T HN 0.561 nan 8.240 nan 0.000 0.480 307 L N 2.039 123.479 121.223 0.362 0.000 1.987 307 L HA -0.142 4.198 4.340 0.000 0.000 0.230 307 L C 2.492 179.389 176.870 0.044 0.000 1.089 307 L CA 2.539 57.235 54.840 -0.241 0.000 0.802 307 L CB -1.495 40.401 42.059 -0.271 0.000 0.905 307 L HN 0.981 nan 8.230 nan 0.000 0.441 308 W N 0.181 121.512 121.300 0.052 0.000 2.313 308 W HA -0.275 4.385 4.660 0.000 0.000 0.293 308 W C 1.911 178.522 176.519 0.154 0.000 1.216 308 W CA 1.530 58.873 57.345 -0.003 0.000 1.223 308 W CB -1.419 27.902 29.460 -0.232 0.000 1.138 308 W HN 0.464 nan 8.180 nan 0.000 0.535 309 Q N 0.240 119.443 119.800 -0.995 0.000 1.965 309 Q HA -0.175 4.166 4.340 0.000 0.000 0.200 309 Q C 2.327 178.182 176.000 -0.242 0.000 0.981 309 Q CA 2.003 57.294 55.803 -0.853 0.000 0.834 309 Q CB -1.025 27.303 28.738 -0.685 0.000 0.900 309 Q HN 0.256 nan 8.270 nan 0.000 0.426 310 F N 1.833 121.688 119.950 -0.158 0.000 2.063 310 F HA -0.300 4.227 4.527 0.000 0.000 0.298 310 F C 1.927 177.692 175.800 -0.058 0.000 1.109 310 F CA 1.517 59.518 58.000 0.001 0.000 1.212 310 F CB -0.350 38.817 39.000 0.278 0.000 0.973 310 F HN -0.002 nan 8.300 nan 0.000 0.480 311 L N -0.548 120.638 121.223 -0.061 0.000 2.012 311 L HA -0.255 4.085 4.340 0.000 0.000 0.210 311 L C 2.528 179.204 176.870 -0.324 0.000 1.073 311 L CA 1.416 56.104 54.840 -0.254 0.000 0.748 311 L CB -0.940 41.019 42.059 -0.165 0.000 0.891 311 L HN 0.298 nan 8.230 nan 0.000 0.431 312 L N -0.133 120.995 121.223 -0.157 0.000 2.042 312 L HA -0.268 4.072 4.340 0.000 0.000 0.210 312 L C 2.594 179.339 176.870 -0.209 0.000 1.076 312 L CA 1.741 56.483 54.840 -0.163 0.000 0.749 312 L CB -0.490 41.495 42.059 -0.125 0.000 0.893 312 L HN 0.242 nan 8.230 nan 0.000 0.432 313 Q N -1.077 118.582 119.800 -0.235 0.000 2.297 313 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 313 Q C 2.080 177.918 176.000 -0.270 0.000 0.981 313 Q CA 1.421 57.094 55.803 -0.217 0.000 0.876 313 Q CB -0.162 28.457 28.738 -0.198 0.000 0.921 313 Q HN 0.552 nan 8.270 nan 0.000 0.446 314 L N -0.653 120.336 121.223 -0.390 0.000 2.307 314 L HA -0.026 4.314 4.340 0.000 0.000 0.211 314 L C 1.670 178.350 176.870 -0.316 0.000 1.099 314 L CA 0.337 54.952 54.840 -0.375 0.000 0.816 314 L CB 0.009 41.780 42.059 -0.479 0.000 0.952 314 L HN 0.213 nan 8.230 nan 0.000 0.455 315 L N -0.461 120.539 121.223 -0.372 0.000 2.599 315 L HA -0.033 4.308 4.340 0.000 0.000 0.230 315 L C 1.678 178.481 176.870 -0.111 0.000 1.141 315 L CA 0.476 55.043 54.840 -0.455 0.000 0.877 315 L CB -0.039 41.458 42.059 -0.937 0.000 1.009 315 L HN 0.339 nan 8.230 nan 0.000 0.447 316 Q N -0.903 118.861 119.800 -0.060 0.000 2.246 316 Q HA 0.123 4.463 4.340 0.000 0.000 0.222 316 Q C -0.196 175.799 176.000 -0.007 0.000 0.851 316 Q CA 0.010 55.832 55.803 0.032 0.000 0.945 316 Q CB 0.921 29.672 28.738 0.023 0.000 1.122 316 Q HN 0.080 nan 8.270 nan 0.000 0.508 317 K N 0.945 121.310 120.400 -0.057 0.000 2.316 317 K HA 0.233 4.553 4.320 0.000 0.000 0.267 317 K C -2.217 174.354 176.600 -0.047 0.000 1.025 317 K CA -2.119 54.138 56.287 -0.050 0.000 0.896 317 K CB 1.359 33.818 32.500 -0.070 0.000 1.124 317 K HN -0.181 nan 8.250 nan 0.000 0.451 318 P HA -0.258 nan 4.420 nan 0.000 0.216 318 P C 1.299 178.584 177.300 -0.026 0.000 1.153 318 P CA 1.350 64.439 63.100 -0.018 0.000 0.858 318 P CB 0.245 31.945 31.700 0.000 0.000 0.789 319 Q N -0.666 119.124 119.800 -0.017 0.000 2.344 319 Q HA -0.181 4.159 4.340 0.000 0.000 0.212 319 Q C -0.144 175.848 176.000 -0.014 0.000 0.991 319 Q CA 1.366 57.165 55.803 -0.007 0.000 0.897 319 Q CB -1.138 27.596 28.738 -0.007 0.000 0.915 319 Q HN 0.330 nan 8.270 nan 0.000 0.438 320 N N 0.898 119.570 118.700 -0.047 0.000 3.044 320 N HA 0.186 4.926 4.740 0.000 0.000 0.254 320 N C -0.292 175.157 175.510 -0.101 0.000 1.253 320 N CA -0.070 52.940 53.050 -0.068 0.000 0.944 320 N CB 1.559 39.983 38.487 -0.105 0.000 1.217 320 N HN 0.141 nan 8.380 nan 0.000 0.498 321 K N -0.372 119.966 120.400 -0.102 0.000 2.474 321 K HA 0.196 4.516 4.320 0.000 0.000 0.202 321 K C 0.458 176.881 176.600 -0.295 0.000 1.248 321 K CA 0.530 56.693 56.287 -0.205 0.000 0.946 321 K CB 0.393 32.743 32.500 -0.251 0.000 1.102 321 K HN 0.273 nan 8.250 nan 0.000 0.541 322 H N -0.182 118.872 119.070 -0.026 0.000 2.488 322 H HA 0.250 4.806 4.556 0.000 0.000 0.294 322 H C 0.604 175.911 175.328 -0.035 0.000 1.088 322 H CA 0.343 56.377 56.048 -0.022 0.000 1.086 322 H CB 0.724 30.477 29.762 -0.015 0.000 1.569 322 H HN 0.277 nan 8.280 nan 0.000 0.548 323 M N -0.449 119.160 119.600 0.014 0.000 2.227 323 M HA 0.262 4.742 4.480 0.000 0.000 0.226 323 M C -0.887 175.383 176.300 -0.050 0.000 1.423 323 M CA 0.468 55.758 55.300 -0.018 0.000 1.055 323 M CB 2.033 34.622 32.600 -0.018 0.000 1.572 323 M HN 0.030 nan 8.290 nan 0.000 0.567 324 I N 2.321 122.845 120.570 -0.077 0.000 2.649 324 I HA 0.500 4.670 4.170 0.000 0.000 0.289 324 I C -1.932 174.088 176.117 -0.161 0.000 1.222 324 I CA -0.751 60.492 61.300 -0.094 0.000 1.046 324 I CB 1.767 39.683 38.000 -0.141 0.000 1.272 324 I HN 0.648 nan 8.210 nan 0.000 0.425 325 C N 2.520 121.744 119.300 -0.127 0.000 3.173 325 C HA 0.617 5.077 4.460 0.000 0.000 0.310 325 C C -0.947 174.003 174.990 -0.066 0.000 1.306 325 C CA -0.945 57.982 59.018 -0.152 0.000 1.426 325 C CB 0.746 28.438 27.740 -0.080 0.000 1.800 325 C HN 0.898 nan 8.230 nan 0.000 0.470 326 W N 1.516 122.859 121.300 0.073 0.000 2.181 326 W HA 0.423 5.083 4.660 0.000 0.000 0.335 326 W C 1.395 177.950 176.519 0.061 0.000 1.310 326 W CA 0.583 57.985 57.345 0.094 0.000 1.226 326 W CB 1.022 30.503 29.460 0.035 0.000 1.155 326 W HN 0.906 nan 8.180 nan 0.000 0.565 327 T N -1.153 113.613 114.554 0.352 0.000 3.129 327 T HA 0.344 4.694 4.350 0.000 0.000 0.267 327 T C 0.085 174.861 174.700 0.126 0.000 1.018 327 T CA 0.129 62.334 62.100 0.175 0.000 0.903 327 T CB -0.233 68.699 68.868 0.107 0.000 1.067 327 T HN 0.424 nan 8.240 nan 0.000 0.549 328 S N 0.831 116.617 115.700 0.144 0.000 2.645 328 S HA 0.283 4.753 4.470 0.000 0.000 0.268 328 S C -0.240 174.318 174.600 -0.068 0.000 1.110 328 S CA -0.386 57.833 58.200 0.032 0.000 0.823 328 S CB 0.369 63.573 63.200 0.006 0.000 1.091 328 S HN 0.170 nan 8.310 nan 0.000 0.466 329 N N 0.573 119.197 118.700 -0.127 0.000 2.373 329 N HA 0.007 4.747 4.740 0.000 0.000 0.181 329 N C 0.130 175.460 175.510 -0.299 0.000 1.082 329 N CA 0.735 53.647 53.050 -0.230 0.000 0.885 329 N CB -0.371 38.045 38.487 -0.118 0.000 0.977 329 N HN 0.829 nan 8.380 nan 0.000 0.462 330 D N -0.471 119.790 120.400 -0.231 0.000 2.722 330 D HA 0.245 4.885 4.640 0.000 0.000 0.239 330 D C 0.960 177.076 176.300 -0.307 0.000 1.249 330 D CA 0.038 53.928 54.000 -0.182 0.000 0.830 330 D CB -0.151 40.618 40.800 -0.051 0.000 1.025 330 D HN 0.329 nan 8.370 nan 0.000 0.486 331 G N 0.697 109.018 108.800 -0.799 0.000 2.349 331 G HA2 -0.275 3.685 3.960 0.000 0.000 0.213 331 G HA3 -0.275 3.685 3.960 0.000 0.000 0.213 331 G C 0.221 175.265 174.900 0.240 0.000 1.044 331 G CA -0.288 44.460 45.100 -0.586 0.000 0.633 331 G HN 0.461 nan 8.290 nan 0.000 0.506 332 Q N 0.481 120.379 119.800 0.162 0.000 2.361 332 Q HA 0.514 4.854 4.340 0.000 0.000 0.276 332 Q C -0.035 176.275 176.000 0.517 0.000 1.022 332 Q CA 0.732 56.671 55.803 0.227 0.000 0.898 332 Q CB 0.420 29.196 28.738 0.062 0.000 1.246 332 Q HN 0.926 nan 8.270 nan 0.000 0.410 333 F N -1.354 118.782 119.950 0.312 0.000 2.645 333 F HA 0.704 5.231 4.527 0.000 0.000 0.310 333 F C -1.294 174.561 175.800 0.092 0.000 1.102 333 F CA -1.376 56.736 58.000 0.186 0.000 0.952 333 F CB 1.653 40.629 39.000 -0.040 0.000 1.326 333 F HN 0.303 nan 8.300 nan 0.000 0.456 334 K N 1.827 122.385 120.400 0.264 0.000 2.371 334 K HA 0.658 4.978 4.320 0.000 0.000 0.251 334 K C -1.824 174.903 176.600 0.212 0.000 0.934 334 K CA -0.888 55.493 56.287 0.157 0.000 0.798 334 K CB 1.847 34.398 32.500 0.084 0.000 1.204 334 K HN 0.784 nan 8.250 nan 0.000 0.427 335 L N 6.211 127.554 121.223 0.201 0.000 2.389 335 L HA 0.193 4.533 4.340 0.000 0.000 0.265 335 L C 1.030 177.804 176.870 -0.159 0.000 1.167 335 L CA 0.247 55.121 54.840 0.057 0.000 1.045 335 L CB 0.021 42.122 42.059 0.071 0.000 1.351 335 L HN 0.779 nan 8.230 nan 0.000 0.419 336 L N 0.613 121.790 121.223 -0.076 0.000 1.971 336 L HA -0.174 4.166 4.340 0.000 0.000 0.215 336 L C 0.929 177.678 176.870 -0.202 0.000 1.072 336 L CA 1.207 55.996 54.840 -0.085 0.000 0.758 336 L CB -0.231 41.821 42.059 -0.012 0.000 0.889 336 L HN 0.576 nan 8.230 nan 0.000 0.433 337 Q N -0.222 119.472 119.800 -0.178 0.000 2.842 337 Q HA 0.320 4.660 4.340 0.000 0.000 0.323 337 Q C 1.053 176.909 176.000 -0.240 0.000 1.111 337 Q CA 0.269 55.957 55.803 -0.191 0.000 1.047 337 Q CB 1.029 29.718 28.738 -0.082 0.000 1.280 337 Q HN 0.289 nan 8.270 nan 0.000 0.475 338 A N 1.504 124.028 122.820 -0.492 0.000 1.881 338 A HA -0.266 4.054 4.320 0.000 0.000 0.219 338 A C 1.817 179.291 177.584 -0.184 0.000 1.215 338 A CA 1.596 53.325 52.037 -0.512 0.000 0.648 338 A CB -0.129 18.099 19.000 -1.286 0.000 0.832 338 A HN 0.412 nan 8.150 nan 0.000 0.455 339 E N -0.772 119.324 120.200 -0.173 0.000 2.219 339 E HA -0.224 4.126 4.350 0.000 0.000 0.198 339 E C 1.913 178.539 176.600 0.043 0.000 0.998 339 E CA 1.578 57.979 56.400 0.002 0.000 0.818 339 E CB -0.239 29.457 29.700 -0.007 0.000 0.741 339 E HN 0.755 nan 8.360 nan 0.000 0.477 340 E N 0.469 120.674 120.200 0.009 0.000 2.028 340 E HA -0.087 4.263 4.350 0.000 0.000 0.190 340 E C 2.156 178.818 176.600 0.105 0.000 0.984 340 E CA 0.764 57.191 56.400 0.045 0.000 0.800 340 E CB -0.226 29.484 29.700 0.017 0.000 0.758 340 E HN -0.002 nan 8.360 nan 0.000 0.448 341 V N 1.423 121.401 119.914 0.107 0.000 2.250 341 V HA -0.361 3.759 4.120 0.000 0.000 0.250 341 V C 2.439 178.718 176.094 0.307 0.000 1.060 341 V CA 2.204 64.629 62.300 0.208 0.000 1.030 341 V CB -1.267 30.660 31.823 0.174 0.000 0.643 341 V HN 0.453 nan 8.190 nan 0.000 0.445 342 A N -0.268 122.704 122.820 0.255 0.000 1.892 342 A HA -0.320 4.001 4.320 0.000 0.000 0.218 342 A C 2.417 180.144 177.584 0.239 0.000 1.188 342 A CA 2.390 54.599 52.037 0.287 0.000 0.631 342 A CB -0.682 18.468 19.000 0.249 0.000 0.822 342 A HN 0.500 nan 8.150 nan 0.000 0.447 343 R N -0.966 119.633 120.500 0.165 0.000 2.094 343 R HA -0.188 4.153 4.340 0.000 0.000 0.239 343 R C 1.931 178.299 176.300 0.114 0.000 1.137 343 R CA 1.954 58.122 56.100 0.113 0.000 0.943 343 R CB -0.435 29.915 30.300 0.083 0.000 0.850 343 R HN 0.418 nan 8.270 nan 0.000 0.433 344 L N -0.116 121.214 121.223 0.177 0.000 2.056 344 L HA -0.194 4.146 4.340 0.000 0.000 0.207 344 L C 2.192 179.147 176.870 0.142 0.000 1.078 344 L CA 1.541 56.507 54.840 0.209 0.000 0.749 344 L CB -1.177 41.091 42.059 0.349 0.000 0.901 344 L HN 0.443 nan 8.230 nan 0.000 0.433 345 W N 0.589 121.856 121.300 -0.055 0.000 2.421 345 W HA -0.092 4.568 4.660 0.000 0.000 0.270 345 W C 1.620 177.960 176.519 -0.299 0.000 1.233 345 W CA 1.124 58.171 57.345 -0.497 0.000 1.226 345 W CB -0.128 29.139 29.460 -0.323 0.000 1.121 345 W HN 0.282 nan 8.180 nan 0.000 0.579 346 G N 0.450 109.124 108.800 -0.210 0.000 2.985 346 G HA2 -0.022 3.938 3.960 0.000 0.000 0.209 346 G HA3 -0.022 3.938 3.960 0.000 0.000 0.209 346 G C 1.342 176.092 174.900 -0.249 0.000 1.165 346 G CA 0.199 45.136 45.100 -0.271 0.000 0.776 346 G HN 0.296 nan 8.290 nan 0.000 0.541 347 I N -0.736 119.706 120.570 -0.214 0.000 3.526 347 I HA 0.136 4.306 4.170 0.000 0.000 0.294 347 I C 2.521 178.513 176.117 -0.209 0.000 1.229 347 I CA 0.059 61.269 61.300 -0.150 0.000 1.408 347 I CB 0.307 38.276 38.000 -0.052 0.000 1.127 347 I HN 0.065 nan 8.210 nan 0.000 0.439 348 R N 1.546 121.840 120.500 -0.344 0.000 2.153 348 R HA -0.008 4.333 4.340 0.000 0.000 0.218 348 R C 1.649 177.670 176.300 -0.464 0.000 1.072 348 R CA 1.305 57.178 56.100 -0.378 0.000 0.990 348 R CB 0.171 30.137 30.300 -0.557 0.000 0.889 348 R HN -0.020 nan 8.270 nan 0.000 0.452 349 K N 0.171 120.192 120.400 -0.632 0.000 2.358 349 K HA 0.102 4.422 4.320 0.000 0.000 0.200 349 K C -0.341 176.055 176.600 -0.340 0.000 1.030 349 K CA 0.027 55.981 56.287 -0.555 0.000 1.097 349 K CB 0.189 32.191 32.500 -0.830 0.000 0.862 349 K HN 0.303 nan 8.250 nan 0.000 0.534 350 N N 2.279 120.810 118.700 -0.281 0.000 2.681 350 N HA -0.144 4.596 4.740 0.000 0.000 0.259 350 N C -1.209 174.202 175.510 -0.165 0.000 1.066 350 N CA 0.499 53.441 53.050 -0.179 0.000 0.717 350 N CB -0.238 38.169 38.487 -0.133 0.000 0.885 350 N HN 0.023 nan 8.380 nan 0.000 0.547 351 K N 0.847 121.137 120.400 -0.183 0.000 2.842 351 K HA 0.249 4.569 4.320 0.000 0.000 0.176 351 K C -1.828 174.720 176.600 -0.086 0.000 1.080 351 K CA -1.378 54.829 56.287 -0.133 0.000 0.954 351 K CB 1.557 33.958 32.500 -0.165 0.000 1.203 351 K HN 0.144 nan 8.250 nan 0.000 0.611 352 P HA -0.224 nan 4.420 nan 0.000 0.216 352 P C 0.459 177.751 177.300 -0.013 0.000 1.167 352 P CA 1.443 64.522 63.100 -0.035 0.000 0.933 352 P CB 0.214 31.897 31.700 -0.028 0.000 0.793 353 N N -0.976 117.720 118.700 -0.007 0.000 2.586 353 N HA -0.029 4.711 4.740 0.000 0.000 0.206 353 N C 0.585 176.111 175.510 0.027 0.000 1.377 353 N CA 0.524 53.581 53.050 0.011 0.000 0.871 353 N CB -0.645 37.847 38.487 0.009 0.000 1.107 353 N HN 0.214 nan 8.380 nan 0.000 0.462 354 M N 1.643 121.262 119.600 0.031 0.000 2.240 354 M HA 0.046 4.526 4.480 0.000 0.000 0.333 354 M C 0.291 176.651 176.300 0.101 0.000 1.110 354 M CA 0.230 55.574 55.300 0.073 0.000 1.173 354 M CB 0.479 33.129 32.600 0.083 0.000 1.458 354 M HN 0.338 nan 8.290 nan 0.000 0.458 355 N N 0.921 119.699 118.700 0.129 0.000 3.046 355 N HA 0.102 4.842 4.740 0.000 0.000 0.243 355 N C -0.294 175.325 175.510 0.181 0.000 1.452 355 N CA -0.698 52.440 53.050 0.147 0.000 0.882 355 N CB 0.256 38.812 38.487 0.116 0.000 1.425 355 N HN 0.475 nan 8.380 nan 0.000 0.517 356 Y N -0.220 120.132 120.300 0.086 0.000 2.274 356 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 356 Y C 2.128 178.086 175.900 0.096 0.000 1.145 356 Y CA 2.860 61.018 58.100 0.096 0.000 1.203 356 Y CB -0.797 37.724 38.460 0.103 0.000 0.984 356 Y HN 0.784 nan 8.280 nan 0.000 0.533 357 D N -0.557 119.866 120.400 0.039 0.000 2.350 357 D HA -0.088 4.552 4.640 0.000 0.000 0.216 357 D C 1.929 178.174 176.300 -0.092 0.000 0.968 357 D CA 1.432 55.400 54.000 -0.052 0.000 0.894 357 D CB -0.405 40.416 40.800 0.035 0.000 0.909 357 D HN 0.545 nan 8.370 nan 0.000 0.520 358 K N -1.160 119.210 120.400 -0.050 0.000 2.287 358 K HA 0.314 4.634 4.320 0.000 0.000 0.199 358 K C 2.197 178.766 176.600 -0.051 0.000 1.061 358 K CA -0.110 56.161 56.287 -0.026 0.000 0.976 358 K CB 0.343 32.869 32.500 0.043 0.000 0.898 358 K HN 0.264 nan 8.250 nan 0.000 0.492 359 L N 1.711 122.903 121.223 -0.053 0.000 2.046 359 L HA -0.199 4.141 4.340 0.000 0.000 0.208 359 L C 2.350 179.081 176.870 -0.232 0.000 1.077 359 L CA 1.760 56.541 54.840 -0.099 0.000 0.747 359 L CB -0.336 41.705 42.059 -0.030 0.000 0.896 359 L HN 0.221 nan 8.230 nan 0.000 0.432 360 S N -0.440 115.016 115.700 -0.407 0.000 2.382 360 S HA -0.281 4.189 4.470 0.000 0.000 0.228 360 S C 2.050 176.444 174.600 -0.343 0.000 1.027 360 S CA 1.186 59.118 58.200 -0.446 0.000 0.991 360 S CB -0.522 62.258 63.200 -0.701 0.000 0.823 360 S HN 0.424 nan 8.310 nan 0.000 0.469 361 R N 2.232 122.546 120.500 -0.310 0.000 2.120 361 R HA 0.133 4.473 4.340 0.000 0.000 0.234 361 R C 2.286 178.358 176.300 -0.379 0.000 1.123 361 R CA 1.509 57.388 56.100 -0.368 0.000 0.975 361 R CB -1.186 28.957 30.300 -0.261 0.000 0.866 361 R HN 0.518 nan 8.270 nan 0.000 0.446 362 A N 0.201 122.902 122.820 -0.198 0.000 1.930 362 A HA -0.033 4.287 4.320 0.000 0.000 0.217 362 A C 2.172 179.591 177.584 -0.274 0.000 1.175 362 A CA 1.133 53.082 52.037 -0.146 0.000 0.627 362 A CB -0.455 18.466 19.000 -0.131 0.000 0.815 362 A HN 0.336 nan 8.150 nan 0.000 0.443 363 L N -0.819 120.277 121.223 -0.212 0.000 2.046 363 L HA -0.191 4.149 4.340 0.000 0.000 0.208 363 L C 2.854 179.597 176.870 -0.211 0.000 1.077 363 L CA 1.459 56.246 54.840 -0.087 0.000 0.747 363 L CB -0.571 41.299 42.059 -0.315 0.000 0.896 363 L HN 0.408 nan 8.230 nan 0.000 0.432 364 R N -1.032 119.088 120.500 -0.634 0.000 2.096 364 R HA -0.185 4.155 4.340 0.000 0.000 0.235 364 R C 2.232 178.099 176.300 -0.721 0.000 1.127 364 R CA 1.288 56.578 56.100 -1.349 0.000 0.968 364 R CB -0.480 29.195 30.300 -1.042 0.000 0.861 364 R HN 0.284 nan 8.270 nan 0.000 0.440 365 Y N -0.308 119.770 120.300 -0.369 0.000 2.274 365 Y HA -0.197 4.354 4.550 0.000 0.000 0.290 365 Y C 1.981 177.820 175.900 -0.101 0.000 1.145 365 Y CA 0.790 58.748 58.100 -0.237 0.000 1.203 365 Y CB -0.558 37.735 38.460 -0.278 0.000 0.984 365 Y HN 0.017 nan 8.280 nan 0.000 0.533 366 Y N -1.792 118.579 120.300 0.118 0.000 2.403 366 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 366 Y C 2.040 178.066 175.900 0.210 0.000 1.143 366 Y CA 0.361 58.537 58.100 0.127 0.000 1.257 366 Y CB -1.029 37.485 38.460 0.090 0.000 0.984 366 Y HN 0.119 nan 8.280 nan 0.000 0.550 367 Y N -1.155 119.233 120.300 0.146 0.000 2.030 367 Y HA -0.261 4.289 4.550 0.000 0.000 0.274 367 Y C 2.725 178.670 175.900 0.076 0.000 1.153 367 Y CA 1.223 59.374 58.100 0.085 0.000 1.115 367 Y CB -1.403 37.086 38.460 0.049 0.000 0.969 367 Y HN -0.017 nan 8.280 nan 0.000 0.488 368 V N 0.753 120.824 119.914 0.262 0.000 2.759 368 V HA -0.160 3.960 4.120 0.000 0.000 0.256 368 V C 2.113 178.282 176.094 0.125 0.000 1.080 368 V CA 2.264 64.659 62.300 0.159 0.000 1.101 368 V CB -0.826 31.074 31.823 0.128 0.000 0.698 368 V HN 0.479 nan 8.190 nan 0.000 0.477 369 K N 0.061 120.551 120.400 0.149 0.000 2.551 369 K HA 0.078 4.398 4.320 0.000 0.000 0.192 369 K C 0.874 177.527 176.600 0.087 0.000 1.027 369 K CA 0.758 57.115 56.287 0.116 0.000 1.059 369 K CB -1.229 31.364 32.500 0.155 0.000 0.831 369 K HN 0.745 nan 8.250 nan 0.000 0.508 370 N N -0.815 117.941 118.700 0.094 0.000 2.696 370 N HA -0.168 4.572 4.740 0.000 0.000 0.256 370 N C 0.230 175.752 175.510 0.019 0.000 1.031 370 N CA 0.989 54.071 53.050 0.053 0.000 0.730 370 N CB -1.510 36.996 38.487 0.032 0.000 0.894 370 N HN 0.623 nan 8.380 nan 0.000 0.544 371 I N -1.108 119.476 120.570 0.023 0.000 3.878 371 I HA 0.263 4.433 4.170 0.000 0.000 0.273 371 I C 0.257 176.343 176.117 -0.051 0.000 1.165 371 I CA 0.168 61.422 61.300 -0.077 0.000 1.360 371 I CB 0.386 38.227 38.000 -0.265 0.000 1.539 371 I HN 0.067 nan 8.210 nan 0.000 0.447 372 I N 1.615 122.167 120.570 -0.031 0.000 2.478 372 I HA 0.304 4.474 4.170 0.000 0.000 0.287 372 I C -0.590 175.518 176.117 -0.015 0.000 1.042 372 I CA -0.543 60.716 61.300 -0.069 0.000 1.067 372 I CB 1.891 39.781 38.000 -0.184 0.000 1.233 372 I HN -0.076 nan 8.210 nan 0.000 0.431 373 K N 4.685 125.012 120.400 -0.121 0.000 2.208 373 K HA 0.503 4.823 4.320 0.000 0.000 0.247 373 K C -0.444 176.001 176.600 -0.257 0.000 0.953 373 K CA -0.820 55.258 56.287 -0.349 0.000 0.837 373 K CB 2.206 34.557 32.500 -0.247 0.000 1.131 373 K HN 0.365 nan 8.250 nan 0.000 0.431 374 K N -0.028 120.092 120.400 -0.467 0.000 2.233 374 K HA 0.280 4.600 4.320 0.000 0.000 0.239 374 K C -0.940 175.535 176.600 -0.208 0.000 1.064 374 K CA -0.189 55.997 56.287 -0.169 0.000 0.884 374 K CB 0.535 32.950 32.500 -0.142 0.000 1.166 374 K HN 0.187 nan 8.250 nan 0.000 0.512 375 V N 3.189 122.969 119.914 -0.224 0.000 2.445 375 V HA 0.217 4.337 4.120 0.000 0.000 0.283 375 V C -0.997 175.001 176.094 -0.160 0.000 1.014 375 V CA -1.142 61.052 62.300 -0.177 0.000 0.852 375 V CB 1.169 32.881 31.823 -0.184 0.000 1.021 375 V HN 0.783 nan 8.190 nan 0.000 0.435 376 N N 3.315 121.944 118.700 -0.119 0.000 2.292 376 N HA 0.144 4.884 4.740 0.000 0.000 0.258 376 N C 1.292 176.744 175.510 -0.097 0.000 1.261 376 N CA 1.597 54.590 53.050 -0.095 0.000 0.845 376 N CB 1.237 39.683 38.487 -0.069 0.000 1.064 376 N HN 1.089 nan 8.380 nan 0.000 0.471 377 G N 2.254 110.995 108.800 -0.099 0.000 3.757 377 G HA2 -0.306 3.654 3.960 0.000 0.000 0.215 377 G HA3 -0.306 3.654 3.960 0.000 0.000 0.215 377 G C -0.113 174.712 174.900 -0.125 0.000 1.411 377 G CA -0.325 44.717 45.100 -0.097 0.000 0.896 377 G HN 0.614 nan 8.290 nan 0.000 0.581 378 Q N 2.843 122.563 119.800 -0.134 0.000 2.257 378 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 378 Q C 0.775 176.642 176.000 -0.222 0.000 1.153 378 Q CA 0.562 56.275 55.803 -0.151 0.000 0.922 378 Q CB 0.388 29.046 28.738 -0.133 0.000 1.242 378 Q HN 0.853 nan 8.270 nan 0.000 0.409 379 K N 2.326 122.578 120.400 -0.247 0.000 2.485 379 K HA -0.015 4.305 4.320 0.000 0.000 0.277 379 K C 0.119 176.507 176.600 -0.354 0.000 0.990 379 K CA -0.047 55.979 56.287 -0.435 0.000 0.994 379 K CB -0.437 31.740 32.500 -0.538 0.000 0.906 379 K HN 0.608 nan 8.250 nan 0.000 0.488 380 F N -1.213 118.614 119.950 -0.206 0.000 3.079 380 F HA -0.190 4.337 4.527 0.000 0.000 0.285 380 F C 0.295 175.891 175.800 -0.340 0.000 0.819 380 F CA 0.393 58.259 58.000 -0.222 0.000 1.067 380 F CB -2.439 36.466 39.000 -0.157 0.000 1.263 380 F HN 0.278 nan 8.300 nan 0.000 0.458 381 V N 0.033 119.717 119.914 -0.383 0.000 2.398 381 V HA 0.573 4.693 4.120 0.000 0.000 0.286 381 V C 0.104 175.758 176.094 -0.733 0.000 1.026 381 V CA -0.865 61.184 62.300 -0.418 0.000 0.868 381 V CB 1.469 33.143 31.823 -0.248 0.000 0.982 381 V HN 0.135 nan 8.190 nan 0.000 0.443 382 Y N 2.863 122.792 120.300 -0.617 0.000 2.833 382 Y HA 0.816 5.366 4.550 0.000 0.000 0.319 382 Y C 0.090 175.537 175.900 -0.753 0.000 1.254 382 Y CA -1.355 56.337 58.100 -0.681 0.000 1.138 382 Y CB 1.886 39.900 38.460 -0.743 0.000 1.352 382 Y HN 0.658 nan 8.280 nan 0.000 0.546 383 K N -0.213 120.031 120.400 -0.261 0.000 2.589 383 K HA 0.505 4.825 4.320 0.000 0.000 0.265 383 K C -2.172 174.483 176.600 0.091 0.000 0.935 383 K CA -0.701 55.592 56.287 0.010 0.000 0.850 383 K CB 1.013 33.532 32.500 0.031 0.000 1.372 383 K HN 0.310 nan 8.250 nan 0.000 0.420 384 F N 1.512 121.662 119.950 0.332 0.000 2.399 384 F HA 0.149 4.676 4.527 0.000 0.000 0.342 384 F C 1.649 177.554 175.800 0.176 0.000 1.106 384 F CA -0.453 57.718 58.000 0.285 0.000 1.196 384 F CB 1.591 40.847 39.000 0.426 0.000 1.163 384 F HN 0.450 nan 8.300 nan 0.000 0.547 385 V N -1.372 118.699 119.914 0.260 0.000 3.354 385 V HA 0.192 4.312 4.120 0.000 0.000 0.258 385 V C 1.241 177.427 176.094 0.154 0.000 1.159 385 V CA 1.040 63.433 62.300 0.155 0.000 1.125 385 V CB -1.001 30.866 31.823 0.074 0.000 0.774 385 V HN 0.801 nan 8.190 nan 0.000 0.464 386 S N -0.614 115.197 115.700 0.186 0.000 2.457 386 S HA 0.560 5.030 4.470 0.000 0.000 0.237 386 S C -0.358 174.330 174.600 0.148 0.000 1.213 386 S CA -0.504 57.769 58.200 0.121 0.000 1.218 386 S CB -0.208 63.024 63.200 0.052 0.000 0.922 386 S HN 0.506 nan 8.310 nan 0.000 0.488 387 Y N 2.720 123.062 120.300 0.069 0.000 2.361 387 Y HA 0.557 5.107 4.550 0.000 0.000 0.332 387 Y C -2.113 173.767 175.900 -0.032 0.000 1.101 387 Y CA -2.039 56.065 58.100 0.007 0.000 1.137 387 Y CB 1.912 40.389 38.460 0.027 0.000 1.207 387 Y HN 0.131 nan 8.280 nan 0.000 0.463 388 P HA 0.122 nan 4.420 nan 0.000 0.249 388 P C -0.252 176.787 177.300 -0.436 0.000 1.544 388 P CA 0.347 62.913 63.100 -0.890 0.000 0.932 388 P CB 0.418 31.677 31.700 -0.734 0.000 1.524 389 E N 0.879 120.962 120.200 -0.195 0.000 2.051 389 E HA -0.156 4.194 4.350 0.000 0.000 0.192 389 E C 2.124 178.669 176.600 -0.091 0.000 0.991 389 E CA 1.357 57.694 56.400 -0.106 0.000 0.799 389 E CB -0.889 28.789 29.700 -0.037 0.000 0.748 389 E HN 0.386 nan 8.360 nan 0.000 0.449 390 I N -0.222 120.311 120.570 -0.061 0.000 2.182 390 I HA -0.304 3.867 4.170 0.000 0.000 0.248 390 I C 1.111 177.266 176.117 0.063 0.000 1.073 390 I CA 0.925 62.250 61.300 0.043 0.000 1.335 390 I CB -0.995 37.096 38.000 0.151 0.000 1.031 390 I HN -0.047 nan 8.210 nan 0.000 0.420 391 L N 0.000 121.168 121.223 -0.092 0.000 2.949 391 L HA 0.000 4.340 4.340 0.000 0.000 0.249 391 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 391 L CB 0.000 41.941 42.059 -0.196 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502