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 1rhk_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.608 176.600 0.013 0.000 0.988 320 K CA 0.000 56.293 56.287 0.010 0.000 0.838 320 K CB 0.000 32.506 32.500 0.010 0.000 1.064 321 I N -0.085 120.495 120.570 0.017 0.000 3.042 321 I HA 0.711 4.881 4.170 -0.000 0.000 0.310 321 I C -2.325 173.812 176.117 0.034 0.000 1.117 321 I CA -2.542 58.772 61.300 0.023 0.000 1.003 321 I CB 1.491 39.504 38.000 0.022 0.000 1.228 321 I HN 0.392 nan 8.210 nan 0.000 0.443 322 P HA 0.092 nan 4.420 nan 0.000 0.268 322 P C 0.879 178.224 177.300 0.074 0.000 1.208 322 P CA -0.550 62.580 63.100 0.051 0.000 0.777 322 P CB 0.851 32.583 31.700 0.054 0.000 0.875 323 V N -0.931 119.028 119.914 0.074 0.000 2.871 323 V HA -0.045 4.075 4.120 -0.000 0.000 0.256 323 V C 1.209 177.407 176.094 0.174 0.000 1.082 323 V CA 1.243 63.606 62.300 0.106 0.000 1.105 323 V CB -0.806 31.061 31.823 0.073 0.000 0.713 323 V HN 0.391 nan 8.190 nan 0.000 0.473 324 E N 1.397 121.669 120.200 0.120 0.000 2.489 324 E HA 0.374 4.724 4.350 -0.000 0.000 0.193 324 E C 1.080 177.860 176.600 0.300 0.000 1.057 324 E CA 0.622 57.077 56.400 0.093 0.000 0.866 324 E CB 0.450 30.143 29.700 -0.010 0.000 0.916 324 E HN 0.756 nan 8.360 nan 0.000 0.500 325 A N 1.519 124.496 122.820 0.261 0.000 2.351 325 A HA 0.198 4.518 4.320 -0.000 0.000 0.257 325 A C 0.166 177.872 177.584 0.203 0.000 1.087 325 A CA -0.186 51.976 52.037 0.209 0.000 0.798 325 A CB 0.298 19.361 19.000 0.106 0.000 1.033 325 A HN 0.188 nan 8.150 nan 0.000 0.488 326 D N -1.377 119.078 120.400 0.092 0.000 2.873 326 D HA -0.142 4.497 4.640 -0.000 0.000 0.228 326 D C -0.896 175.279 176.300 -0.208 0.000 1.122 326 D CA 1.325 55.288 54.000 -0.061 0.000 0.758 326 D CB -1.647 39.076 40.800 -0.128 0.000 1.094 326 D HN 0.379 nan 8.370 nan 0.000 0.434 327 F N -0.129 119.769 119.950 -0.086 0.000 2.522 327 F HA 0.661 5.188 4.527 -0.000 0.000 0.324 327 F C 0.169 175.819 175.800 -0.250 0.000 1.077 327 F CA -1.059 56.814 58.000 -0.212 0.000 0.944 327 F CB 1.726 40.602 39.000 -0.207 0.000 1.175 327 F HN -0.097 nan 8.300 nan 0.000 0.468 328 L N 3.672 124.758 121.223 -0.228 0.000 2.476 328 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 328 L C -2.119 174.569 176.870 -0.303 0.000 0.965 328 L CA -0.559 54.195 54.840 -0.143 0.000 0.845 328 L CB 1.102 43.175 42.059 0.022 0.000 1.259 328 L HN 0.450 nan 8.230 nan 0.000 0.403 329 Y N 4.178 124.510 120.300 0.053 0.000 2.356 329 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 329 Y C 0.389 176.195 175.900 -0.158 0.000 0.958 329 Y CA -0.727 57.288 58.100 -0.142 0.000 1.196 329 Y CB 1.915 40.228 38.460 -0.245 0.000 1.137 329 Y HN 0.729 nan 8.280 nan 0.000 0.485 330 A N 4.444 127.252 122.820 -0.020 0.000 2.341 330 A HA 0.569 4.889 4.320 -0.000 0.000 0.326 330 A C -1.371 176.173 177.584 -0.066 0.000 1.402 330 A CA -0.518 51.573 52.037 0.089 0.000 0.957 330 A CB -0.427 18.741 19.000 0.280 0.000 1.151 330 A HN 0.707 nan 8.150 nan 0.000 0.533 331 Y N 1.312 121.569 120.300 -0.071 0.000 2.320 331 Y HA 0.247 4.797 4.550 -0.000 0.000 0.324 331 Y C 1.865 177.293 175.900 -0.786 0.000 1.190 331 Y CA 0.484 58.417 58.100 -0.279 0.000 1.215 331 Y CB 1.582 39.954 38.460 -0.147 0.000 1.221 331 Y HN 0.781 nan 8.280 nan 0.000 0.486 332 S N -0.546 114.652 115.700 -0.837 0.000 2.453 332 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 332 S C 0.734 175.099 174.600 -0.393 0.000 1.005 332 S CA 0.996 58.492 58.200 -1.173 0.000 0.949 332 S CB -0.072 62.828 63.200 -0.500 0.000 0.774 332 S HN 0.690 nan 8.310 nan 0.000 0.510 333 T N -0.026 114.414 114.554 -0.190 0.000 2.841 333 T HA 0.682 5.032 4.350 -0.000 0.000 0.296 333 T C -0.702 173.948 174.700 -0.084 0.000 1.166 333 T CA -0.257 61.797 62.100 -0.076 0.000 1.007 333 T CB 1.394 70.256 68.868 -0.010 0.000 1.253 333 T HN 0.464 nan 8.240 nan 0.000 0.511 334 A N 2.069 124.831 122.820 -0.097 0.000 2.327 334 A HA 0.660 4.980 4.320 -0.000 0.000 0.255 334 A C -2.433 175.131 177.584 -0.032 0.000 1.099 334 A CA -1.200 50.772 52.037 -0.110 0.000 0.801 334 A CB -0.711 18.150 19.000 -0.231 0.000 1.062 334 A HN 0.651 nan 8.150 nan 0.000 0.496 335 P HA 0.274 nan 4.420 nan 0.000 0.262 335 P C 0.871 178.204 177.300 0.055 0.000 1.199 335 P CA 1.904 64.961 63.100 -0.073 0.000 0.763 335 P CB 0.512 32.155 31.700 -0.096 0.000 0.790 336 G N 1.563 110.336 108.800 -0.045 0.000 2.217 336 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 336 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 336 G C -0.114 174.656 174.900 -0.216 0.000 0.990 336 G CA -0.370 44.651 45.100 -0.132 0.000 0.627 336 G HN 0.409 nan 8.290 nan 0.000 0.522 337 Y N -0.454 119.755 120.300 -0.152 0.000 2.374 337 Y HA 0.712 5.262 4.550 -0.000 0.000 0.322 337 Y C 1.007 176.822 175.900 -0.142 0.000 1.275 337 Y CA -1.238 56.782 58.100 -0.132 0.000 1.307 337 Y CB 0.388 38.830 38.460 -0.030 0.000 1.282 337 Y HN 0.128 nan 8.280 nan 0.000 0.509 338 Y N -0.109 120.198 120.300 0.011 0.000 2.258 338 Y HA 0.304 4.854 4.550 -0.000 0.000 0.345 338 Y C 0.573 176.341 175.900 -0.219 0.000 1.303 338 Y CA -0.130 57.855 58.100 -0.193 0.000 1.537 338 Y CB 0.769 39.007 38.460 -0.370 0.000 1.383 338 Y HN 0.407 nan 8.280 nan 0.000 0.606 339 S N 0.022 115.613 115.700 -0.181 0.000 2.536 339 S HA 0.518 4.988 4.470 -0.000 0.000 0.287 339 S C -1.774 172.487 174.600 -0.566 0.000 1.101 339 S CA -0.703 57.351 58.200 -0.242 0.000 0.950 339 S CB 0.360 63.485 63.200 -0.124 0.000 1.056 339 S HN 0.481 nan 8.310 nan 0.000 0.481 340 W N 2.944 123.930 121.300 -0.523 0.000 2.438 340 W HA 0.688 5.348 4.660 -0.000 0.000 0.324 340 W C 0.599 176.665 176.519 -0.755 0.000 1.119 340 W CA -0.647 56.175 57.345 -0.873 0.000 1.221 340 W CB 0.888 29.200 29.460 -1.912 0.000 1.253 340 W HN 0.501 nan 8.180 nan 0.000 0.555 341 R N 2.719 123.056 120.500 -0.271 0.000 2.621 341 R HA 0.259 4.599 4.340 -0.000 0.000 0.284 341 R C -1.159 175.150 176.300 0.014 0.000 0.998 341 R CA -0.699 55.328 56.100 -0.123 0.000 0.895 341 R CB 1.522 31.773 30.300 -0.081 0.000 1.195 341 R HN 0.591 nan 8.270 nan 0.000 0.450 342 N N 1.509 120.274 118.700 0.109 0.000 2.400 342 N HA 0.084 4.824 4.740 -0.000 0.000 0.288 342 N C 0.083 175.666 175.510 0.121 0.000 1.024 342 N CA -0.143 53.014 53.050 0.179 0.000 0.894 342 N CB 1.882 40.541 38.487 0.287 0.000 1.173 342 N HN 0.573 nan 8.380 nan 0.000 0.487 343 S N 3.378 119.140 115.700 0.103 0.000 2.392 343 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 343 S C 1.496 176.139 174.600 0.073 0.000 1.041 343 S CA 1.684 59.928 58.200 0.074 0.000 1.026 343 S CB -0.010 63.229 63.200 0.066 0.000 0.845 343 S HN 0.801 nan 8.310 nan 0.000 0.465 344 K N -0.017 120.435 120.400 0.087 0.000 2.350 344 K HA 0.215 4.534 4.320 -0.000 0.000 0.196 344 K C 0.715 177.369 176.600 0.090 0.000 1.084 344 K CA 0.621 56.954 56.287 0.078 0.000 0.967 344 K CB 0.095 32.638 32.500 0.070 0.000 0.950 344 K HN 0.047 nan 8.250 nan 0.000 0.512 345 D N 1.148 121.622 120.400 0.123 0.000 2.305 345 D HA 0.113 4.753 4.640 -0.000 0.000 0.206 345 D C 0.867 177.251 176.300 0.140 0.000 0.974 345 D CA 1.290 55.374 54.000 0.141 0.000 0.871 345 D CB 0.777 41.695 40.800 0.197 0.000 0.947 345 D HN 0.462 nan 8.370 nan 0.000 0.516 346 G N 0.767 109.646 108.800 0.132 0.000 2.592 346 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.684 346 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.684 346 G C -0.137 174.841 174.900 0.129 0.000 1.291 346 G CA -0.278 44.887 45.100 0.108 0.000 0.891 346 G HN 0.283 nan 8.290 nan 0.000 0.544 347 S N -0.386 115.369 115.700 0.091 0.000 2.585 347 S HA 0.373 4.843 4.470 -0.000 0.000 0.273 347 S C 1.189 175.868 174.600 0.130 0.000 1.339 347 S CA 0.620 58.860 58.200 0.067 0.000 1.028 347 S CB 0.785 64.028 63.200 0.071 0.000 0.906 347 S HN 0.850 nan 8.310 nan 0.000 0.528 348 W N 1.191 122.397 121.300 -0.157 0.000 2.358 348 W HA -0.037 4.623 4.660 -0.000 0.000 0.303 348 W C 1.994 178.334 176.519 -0.298 0.000 1.208 348 W CA -0.071 56.924 57.345 -0.583 0.000 1.274 348 W CB -1.578 27.409 29.460 -0.790 0.000 1.138 348 W HN 0.877 nan 8.180 nan 0.000 0.515 349 F N 1.076 121.052 119.950 0.044 0.000 2.075 349 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 349 F C 2.137 177.970 175.800 0.055 0.000 1.113 349 F CA 1.518 59.551 58.000 0.055 0.000 1.218 349 F CB -0.830 38.212 39.000 0.071 0.000 0.984 349 F HN -0.340 nan 8.300 nan 0.000 0.472 350 I N 1.265 121.806 120.570 -0.049 0.000 2.179 350 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 350 I C 2.505 178.564 176.117 -0.096 0.000 1.088 350 I CA 1.856 63.065 61.300 -0.152 0.000 1.357 350 I CB -1.821 36.177 38.000 -0.003 0.000 1.051 350 I HN 0.426 nan 8.210 nan 0.000 0.409 351 Q N -0.005 119.792 119.800 -0.004 0.000 2.226 351 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 351 Q C 2.001 178.028 176.000 0.046 0.000 0.975 351 Q CA 1.773 57.601 55.803 0.042 0.000 0.866 351 Q CB -0.440 28.367 28.738 0.115 0.000 0.915 351 Q HN 0.267 nan 8.270 nan 0.000 0.440 352 S N 0.532 116.243 115.700 0.018 0.000 2.470 352 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 352 S C 1.572 176.156 174.600 -0.025 0.000 1.006 352 S CA 0.439 58.674 58.200 0.059 0.000 0.934 352 S CB -0.012 63.258 63.200 0.116 0.000 0.778 352 S HN 0.384 nan 8.310 nan 0.000 0.517 353 L N 1.225 122.345 121.223 -0.171 0.000 2.068 353 L HA 0.069 4.409 4.340 -0.000 0.000 0.204 353 L C 2.070 178.895 176.870 -0.075 0.000 1.076 353 L CA 1.698 56.419 54.840 -0.198 0.000 0.753 353 L CB -0.968 40.823 42.059 -0.447 0.000 0.910 353 L HN 0.255 nan 8.230 nan 0.000 0.439 354 C N 0.184 119.441 119.300 -0.071 0.000 2.422 354 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 354 C C 3.009 177.995 174.990 -0.007 0.000 1.305 354 C CA 0.591 59.586 59.018 -0.037 0.000 1.757 354 C CB -1.709 26.012 27.740 -0.031 0.000 1.962 354 C HN 0.718 nan 8.230 nan 0.000 0.499 355 A N 0.248 123.078 122.820 0.017 0.000 1.898 355 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 355 A C 2.171 179.792 177.584 0.063 0.000 1.181 355 A CA 1.538 53.597 52.037 0.037 0.000 0.620 355 A CB -0.392 18.645 19.000 0.061 0.000 0.819 355 A HN 0.486 nan 8.150 nan 0.000 0.442 356 M N -0.604 119.061 119.600 0.109 0.000 2.349 356 M HA 0.096 4.576 4.480 -0.000 0.000 0.266 356 M C 2.015 178.446 176.300 0.218 0.000 1.076 356 M CA 0.864 56.303 55.300 0.231 0.000 1.126 356 M CB -1.091 31.634 32.600 0.209 0.000 1.392 356 M HN 0.370 nan 8.290 nan 0.000 0.440 357 L N 0.000 121.283 121.223 0.100 0.000 2.044 357 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 357 L C 2.458 179.330 176.870 0.002 0.000 1.075 357 L CA 1.217 56.083 54.840 0.043 0.000 0.747 357 L CB -0.449 41.573 42.059 -0.062 0.000 0.903 357 L HN 0.281 nan 8.230 nan 0.000 0.435 358 K N -0.178 120.209 120.400 -0.021 0.000 2.032 358 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 358 K C 2.094 178.645 176.600 -0.082 0.000 1.048 358 K CA 1.606 57.863 56.287 -0.049 0.000 0.927 358 K CB -0.151 32.322 32.500 -0.046 0.000 0.712 358 K HN 0.414 nan 8.250 nan 0.000 0.441 359 Q N -0.924 118.794 119.800 -0.137 0.000 2.187 359 Q HA -0.087 4.252 4.340 -0.000 0.000 0.199 359 Q C 0.967 176.658 176.000 -0.516 0.000 0.957 359 Q CA 1.185 56.756 55.803 -0.387 0.000 0.857 359 Q CB 0.210 28.563 28.738 -0.642 0.000 0.929 359 Q HN 0.435 nan 8.270 nan 0.000 0.453 360 Y N -1.402 118.943 120.300 0.075 0.000 2.500 360 Y HA 0.381 4.930 4.550 -0.000 0.000 0.246 360 Y C 1.866 177.883 175.900 0.195 0.000 1.146 360 Y CA -0.043 58.133 58.100 0.127 0.000 1.230 360 Y CB 0.147 38.692 38.460 0.142 0.000 1.214 360 Y HN 0.037 nan 8.280 nan 0.000 0.526 361 A N 0.785 123.760 122.820 0.259 0.000 1.986 361 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 361 A C 1.785 179.636 177.584 0.444 0.000 1.171 361 A CA 2.245 54.455 52.037 0.287 0.000 0.640 361 A CB -0.554 18.447 19.000 0.000 0.000 0.811 361 A HN 0.527 nan 8.150 nan 0.000 0.451 362 D N -1.643 118.930 120.400 0.287 0.000 2.340 362 D HA 0.061 4.700 4.640 -0.000 0.000 0.217 362 D C 1.072 177.379 176.300 0.010 0.000 1.081 362 D CA 0.409 54.520 54.000 0.185 0.000 0.842 362 D CB 0.049 40.852 40.800 0.006 0.000 0.934 362 D HN 0.535 nan 8.370 nan 0.000 0.511 363 K N -0.466 120.102 120.400 0.281 0.000 2.504 363 K HA 0.298 4.618 4.320 -0.000 0.000 0.203 363 K C 0.581 177.449 176.600 0.447 0.000 1.350 363 K CA 0.049 56.494 56.287 0.263 0.000 0.953 363 K CB 1.384 34.037 32.500 0.255 0.000 1.243 363 K HN -0.005 nan 8.250 nan 0.000 0.534 364 L N 1.412 122.949 121.223 0.523 0.000 2.319 364 L HA 0.355 4.695 4.340 -0.000 0.000 0.267 364 L C 0.096 177.229 176.870 0.437 0.000 1.011 364 L CA -1.066 54.048 54.840 0.457 0.000 0.818 364 L CB 1.642 43.885 42.059 0.307 0.000 1.316 364 L HN 0.054 nan 8.230 nan 0.000 0.432 365 E N 0.638 120.977 120.200 0.232 0.000 2.398 365 E HA -0.059 4.291 4.350 -0.000 0.000 0.263 365 E C 0.392 176.959 176.600 -0.055 0.000 1.046 365 E CA -0.008 56.207 56.400 -0.308 0.000 0.908 365 E CB 0.816 30.179 29.700 -0.561 0.000 0.963 365 E HN 0.453 nan 8.360 nan 0.000 0.431 366 F N 4.019 123.803 119.950 -0.276 0.000 2.154 366 F HA -0.241 4.285 4.527 -0.000 0.000 0.301 366 F C 1.936 177.721 175.800 -0.025 0.000 1.087 366 F CA 1.371 59.328 58.000 -0.071 0.000 1.274 366 F CB -0.031 38.878 39.000 -0.151 0.000 1.009 366 F HN 0.464 nan 8.300 nan 0.000 0.485 367 M N -0.874 118.624 119.600 -0.170 0.000 2.229 367 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 367 M C 2.213 178.501 176.300 -0.021 0.000 1.063 367 M CA 1.590 56.785 55.300 -0.176 0.000 1.114 367 M CB -1.564 30.967 32.600 -0.113 0.000 1.387 367 M HN 0.339 nan 8.290 nan 0.000 0.420 368 H N -1.074 117.936 119.070 -0.100 0.000 2.436 368 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 368 H C 2.132 177.401 175.328 -0.098 0.000 1.048 368 H CA 0.650 56.652 56.048 -0.077 0.000 1.353 368 H CB 0.438 30.178 29.762 -0.036 0.000 1.414 368 H HN 0.280 nan 8.280 nan 0.000 0.536 369 I N 0.750 121.354 120.570 0.057 0.000 2.163 369 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 369 I C 2.102 178.197 176.117 -0.037 0.000 1.081 369 I CA 1.013 62.333 61.300 0.032 0.000 1.353 369 I CB -0.162 37.959 38.000 0.201 0.000 1.054 369 I HN 0.219 nan 8.210 nan 0.000 0.407 370 L N 0.174 121.303 121.223 -0.156 0.000 2.127 370 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 370 L C 2.560 179.412 176.870 -0.030 0.000 1.089 370 L CA 1.396 56.158 54.840 -0.131 0.000 0.757 370 L CB -0.892 41.004 42.059 -0.271 0.000 0.899 370 L HN 0.303 nan 8.230 nan 0.000 0.434 371 T N -1.108 113.423 114.554 -0.038 0.000 2.821 371 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 371 T C 2.042 176.730 174.700 -0.020 0.000 1.046 371 T CA 0.781 62.869 62.100 -0.020 0.000 1.139 371 T CB -0.086 68.760 68.868 -0.036 0.000 0.871 371 T HN 0.216 nan 8.240 nan 0.000 0.454 372 R N 0.805 121.279 120.500 -0.043 0.000 2.081 372 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 372 R C 2.475 178.792 176.300 0.027 0.000 1.131 372 R CA 0.792 56.866 56.100 -0.043 0.000 0.960 372 R CB -1.197 29.041 30.300 -0.104 0.000 0.856 372 R HN 0.331 nan 8.270 nan 0.000 0.436 373 V N 2.115 122.058 119.914 0.048 0.000 2.427 373 V HA -0.213 3.906 4.120 -0.000 0.000 0.248 373 V C 1.874 178.051 176.094 0.138 0.000 1.051 373 V CA 1.592 63.947 62.300 0.093 0.000 1.048 373 V CB -0.548 31.320 31.823 0.074 0.000 0.666 373 V HN 0.254 nan 8.190 nan 0.000 0.456 374 N N 0.509 119.278 118.700 0.114 0.000 2.084 374 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 374 N C 1.974 177.541 175.510 0.094 0.000 1.030 374 N CA 1.639 54.759 53.050 0.115 0.000 0.849 374 N CB -0.466 38.065 38.487 0.072 0.000 1.012 374 N HN 0.447 nan 8.380 nan 0.000 0.423 375 R N 1.262 121.798 120.500 0.059 0.000 2.105 375 R HA -0.049 4.291 4.340 -0.000 0.000 0.239 375 R C 2.057 178.396 176.300 0.064 0.000 1.135 375 R CA 1.362 57.487 56.100 0.042 0.000 0.967 375 R CB 0.013 30.320 30.300 0.011 0.000 0.861 375 R HN 0.136 nan 8.270 nan 0.000 0.442 376 K N -0.179 120.278 120.400 0.095 0.000 2.001 376 K HA -0.094 4.225 4.320 -0.000 0.000 0.208 376 K C 1.927 178.665 176.600 0.231 0.000 1.048 376 K CA 1.649 58.015 56.287 0.130 0.000 0.932 376 K CB -0.020 32.576 32.500 0.160 0.000 0.715 376 K HN 0.069 nan 8.250 nan 0.000 0.437 377 V N 1.386 121.466 119.914 0.277 0.000 2.332 377 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 377 V C 2.143 178.388 176.094 0.251 0.000 1.055 377 V CA 1.989 64.491 62.300 0.337 0.000 1.038 377 V CB -0.686 31.305 31.823 0.280 0.000 0.651 377 V HN 0.436 nan 8.190 nan 0.000 0.450 378 A N -0.648 122.266 122.820 0.158 0.000 2.264 378 A HA -0.141 4.179 4.320 -0.000 0.000 0.207 378 A C 1.506 179.111 177.584 0.034 0.000 1.196 378 A CA 0.787 52.879 52.037 0.092 0.000 0.778 378 A CB -0.863 18.174 19.000 0.062 0.000 0.779 378 A HN 0.672 nan 8.150 nan 0.000 0.483 379 E N -1.619 118.467 120.200 -0.189 0.000 2.566 379 E HA -0.239 4.110 4.350 -0.000 0.000 0.250 379 E C -0.429 175.656 176.600 -0.858 0.000 1.250 379 E CA 0.964 57.086 56.400 -0.463 0.000 0.968 379 E CB -0.684 28.698 29.700 -0.530 0.000 0.871 379 E HN 0.770 nan 8.360 nan 0.000 0.569 380 F N -2.112 117.552 119.950 -0.478 0.000 2.654 380 F HA 0.320 4.847 4.527 -0.000 0.000 0.334 380 F C 0.531 175.824 175.800 -0.844 0.000 1.078 380 F CA -1.431 56.015 58.000 -0.923 0.000 0.986 380 F CB 0.740 38.719 39.000 -1.701 0.000 1.362 380 F HN -0.184 nan 8.300 nan 0.000 0.498 381 H N 1.130 120.267 119.070 0.111 0.000 2.972 381 H HA 0.366 4.922 4.556 -0.000 0.000 0.343 381 H C 0.310 175.654 175.328 0.027 0.000 1.054 381 H CA 0.316 56.392 56.048 0.047 0.000 1.412 381 H CB 0.368 30.155 29.762 0.041 0.000 1.385 381 H HN 0.818 nan 8.280 nan 0.000 0.600 382 A N 3.363 125.761 122.820 -0.703 0.000 2.610 382 A HA -0.183 4.137 4.320 -0.000 0.000 0.299 382 A C -0.231 177.237 177.584 -0.194 0.000 1.487 382 A CA 0.887 52.621 52.037 -0.505 0.000 0.743 382 A CB -1.706 16.978 19.000 -0.526 0.000 1.070 382 A HN 0.520 nan 8.150 nan 0.000 0.439 383 K N 0.428 120.733 120.400 -0.158 0.000 2.156 383 K HA 0.653 4.973 4.320 -0.000 0.000 0.254 383 K C 0.311 176.928 176.600 0.028 0.000 0.950 383 K CA -0.565 55.730 56.287 0.014 0.000 0.849 383 K CB 1.284 33.915 32.500 0.219 0.000 1.100 383 K HN 0.410 nan 8.250 nan 0.000 0.434 384 K N 1.220 121.709 120.400 0.149 0.000 2.288 384 K HA 0.385 4.705 4.320 -0.000 0.000 0.234 384 K C -0.580 176.230 176.600 0.350 0.000 1.037 384 K CA -0.637 55.766 56.287 0.192 0.000 0.914 384 K CB 1.553 34.110 32.500 0.094 0.000 1.197 384 K HN 0.617 nan 8.250 nan 0.000 0.471 385 Q N 0.881 120.895 119.800 0.357 0.000 2.386 385 Q HA 0.435 4.775 4.340 -0.000 0.000 0.274 385 Q C -1.914 174.207 176.000 0.202 0.000 1.011 385 Q CA -0.677 55.330 55.803 0.340 0.000 0.867 385 Q CB 1.812 30.898 28.738 0.580 0.000 1.409 385 Q HN 0.451 nan 8.270 nan 0.000 0.395 386 I N 4.329 124.945 120.570 0.076 0.000 2.447 386 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 386 I C -2.750 173.378 176.117 0.019 0.000 1.023 386 I CA -2.247 59.079 61.300 0.043 0.000 1.083 386 I CB 2.021 40.005 38.000 -0.026 0.000 1.245 386 I HN 0.500 nan 8.210 nan 0.000 0.434 387 P HA 0.175 nan 4.420 nan 0.000 0.272 387 P C -1.319 175.983 177.300 0.004 0.000 1.240 387 P CA -0.375 62.721 63.100 -0.006 0.000 0.791 387 P CB 0.504 32.280 31.700 0.127 0.000 0.978 388 C N 3.802 123.104 119.300 0.004 0.000 2.346 388 C HA 0.561 5.021 4.460 -0.000 0.000 0.326 388 C C -0.398 174.683 174.990 0.152 0.000 1.224 388 C CA -0.627 58.429 59.018 0.063 0.000 1.408 388 C CB -1.362 26.393 27.740 0.025 0.000 2.089 388 C HN 0.429 nan 8.230 nan 0.000 0.456 389 I N 6.619 127.260 120.570 0.118 0.000 2.365 389 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 389 I C 0.081 176.293 176.117 0.158 0.000 1.004 389 I CA 0.036 61.410 61.300 0.124 0.000 1.311 389 I CB 1.328 39.362 38.000 0.056 0.000 1.401 389 I HN 0.406 nan 8.210 nan 0.000 0.491 393 M N 4.131 123.807 119.600 0.125 0.000 2.625 393 M HA 0.347 4.827 4.480 -0.000 0.000 0.396 393 M C -0.697 175.656 176.300 0.087 0.000 1.174 393 M CA -0.053 55.322 55.300 0.124 0.000 0.898 393 M CB 0.561 33.274 32.600 0.190 0.000 1.450 393 M HN 0.451 nan 8.290 nan 0.000 0.522 394 L N -0.253 120.999 121.223 0.049 0.000 2.464 394 L HA 0.196 4.536 4.340 -0.000 0.000 0.264 394 L C 1.199 178.071 176.870 0.002 0.000 1.199 394 L CA 0.277 55.121 54.840 0.007 0.000 0.818 394 L CB 0.732 42.782 42.059 -0.015 0.000 1.102 394 L HN 0.135 nan 8.230 nan 0.000 0.473 395 T N -0.025 114.520 114.554 -0.016 0.000 2.990 395 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 395 T C 0.234 174.919 174.700 -0.025 0.000 1.041 395 T CA 0.346 62.438 62.100 -0.013 0.000 1.010 395 T CB 0.217 69.078 68.868 -0.011 0.000 1.003 395 T HN 0.465 nan 8.240 nan 0.000 0.499 396 K N 0.732 121.105 120.400 -0.046 0.000 2.430 396 K HA 0.502 4.822 4.320 -0.000 0.000 0.268 396 K C -1.092 175.452 176.600 -0.094 0.000 1.043 396 K CA -0.948 55.306 56.287 -0.055 0.000 0.899 396 K CB 1.741 34.210 32.500 -0.052 0.000 1.472 396 K HN 0.018 nan 8.250 nan 0.000 0.451 397 E N 0.831 120.964 120.200 -0.111 0.000 2.343 397 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 397 E C -1.096 175.300 176.600 -0.339 0.000 1.047 397 E CA -0.672 55.585 56.400 -0.239 0.000 0.874 397 E CB 0.875 30.446 29.700 -0.216 0.000 1.033 397 E HN 0.127 nan 8.360 nan 0.000 0.409 398 L N 3.681 124.602 121.223 -0.504 0.000 2.319 398 L HA 0.360 4.700 4.340 -0.000 0.000 0.281 398 L C -1.862 174.545 176.870 -0.771 0.000 1.005 398 L CA -0.510 54.016 54.840 -0.523 0.000 0.828 398 L CB 0.376 42.194 42.059 -0.402 0.000 1.227 398 L HN 0.403 nan 8.230 nan 0.000 0.415 399 Y N 4.723 124.742 120.300 -0.467 0.000 2.376 399 Y HA 0.371 4.921 4.550 -0.000 0.000 0.340 399 Y C 0.142 175.689 175.900 -0.589 0.000 0.965 399 Y CA -0.485 57.278 58.100 -0.562 0.000 1.078 399 Y CB 1.483 39.474 38.460 -0.783 0.000 1.193 399 Y HN 0.486 nan 8.280 nan 0.000 0.452 400 F N 1.948 121.836 119.950 -0.104 0.000 2.769 400 F HA 0.081 4.608 4.527 -0.000 0.000 0.304 400 F C -0.057 175.784 175.800 0.067 0.000 1.158 400 F CA -0.404 57.577 58.000 -0.031 0.000 1.398 400 F CB -0.627 38.387 39.000 0.022 0.000 1.094 400 F HN 0.442 nan 8.300 nan 0.000 0.553 401 Y N 0.000 120.420 120.300 0.200 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.170 58.100 0.116 0.000 1.940 401 Y CB 0.000 38.524 38.460 0.106 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758