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 3d6m_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIRKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYACSCDV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR CFYLFPGH 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 317 A HA 0.000 nan 4.320 nan 0.000 0.244 317 A C 0.000 177.581 177.584 -0.006 0.000 1.274 317 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 318 I N -0.830 119.736 120.570 -0.007 0.000 2.577 318 I HA 0.924 5.094 4.170 -0.000 0.000 0.305 318 I C -0.005 176.105 176.117 -0.012 0.000 0.986 318 I CA -0.881 60.414 61.300 -0.008 0.000 1.189 318 I CB 1.796 39.791 38.000 -0.008 0.000 1.355 318 I HN 0.766 nan 8.210 nan 0.000 0.476 319 R N 2.884 123.376 120.500 -0.015 0.000 2.771 319 R HA 0.485 4.825 4.340 -0.000 0.000 0.274 319 R C -1.222 175.061 176.300 -0.029 0.000 0.987 319 R CA -0.913 55.175 56.100 -0.021 0.000 0.908 319 R CB 2.337 32.626 30.300 -0.018 0.000 1.213 319 R HN 0.686 nan 8.270 nan 0.000 0.468 320 K N 1.295 121.669 120.400 -0.044 0.000 2.249 320 K HA 0.489 4.809 4.320 -0.000 0.000 0.280 320 K C -0.844 175.704 176.600 -0.088 0.000 1.033 320 K CA -0.275 55.973 56.287 -0.065 0.000 0.946 320 K CB 1.677 34.127 32.500 -0.085 0.000 1.005 320 K HN 0.554 nan 8.250 nan 0.000 0.469 321 A N 2.534 125.304 122.820 -0.084 0.000 2.435 321 A HA 0.363 4.683 4.320 -0.000 0.000 0.304 321 A C -0.942 176.588 177.584 -0.091 0.000 1.064 321 A CA -0.863 51.126 52.037 -0.080 0.000 0.727 321 A CB 0.618 19.611 19.000 -0.011 0.000 1.284 321 A HN 0.716 nan 8.150 nan 0.000 0.415 322 H N 1.608 120.689 119.070 0.018 0.000 3.001 322 H HA 0.027 4.583 4.556 0.000 0.000 0.334 322 H C 1.227 176.579 175.328 0.039 0.000 1.034 322 H CA 1.027 57.092 56.048 0.028 0.000 1.420 322 H CB 1.190 30.971 29.762 0.032 0.000 1.405 322 H HN 0.696 nan 8.280 nan 0.000 0.593 323 I N 1.418 122.083 120.570 0.158 0.000 2.315 323 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 323 I C 0.711 176.926 176.117 0.163 0.000 1.117 323 I CA 1.221 62.594 61.300 0.121 0.000 1.404 323 I CB 0.295 38.345 38.000 0.084 0.000 1.071 323 I HN 0.573 nan 8.210 nan 0.000 0.419 324 E N 1.550 121.860 120.200 0.184 0.000 2.216 324 E HA 0.373 4.723 4.350 -0.000 0.000 0.260 324 E C -0.903 175.829 176.600 0.220 0.000 0.880 324 E CA -0.658 55.890 56.400 0.247 0.000 0.765 324 E CB 0.958 30.743 29.700 0.141 0.000 1.174 324 E HN 0.082 nan 8.360 nan 0.000 0.417 325 K N 3.323 123.871 120.400 0.247 0.000 2.597 325 K HA 0.178 4.498 4.320 -0.000 0.000 0.282 325 K C -1.234 175.365 176.600 -0.001 0.000 0.975 325 K CA -0.366 55.984 56.287 0.105 0.000 0.867 325 K CB 1.158 33.679 32.500 0.035 0.000 1.465 325 K HN 0.558 nan 8.250 nan 0.000 0.417 326 D N 0.951 121.334 120.400 -0.029 0.000 2.870 326 D HA -0.203 4.437 4.640 -0.000 0.000 0.228 326 D C -0.719 175.464 176.300 -0.195 0.000 1.147 326 D CA 1.137 55.061 54.000 -0.128 0.000 0.757 326 D CB -1.319 39.361 40.800 -0.199 0.000 1.091 326 D HN 0.171 nan 8.370 nan 0.000 0.429 327 F N 0.265 120.210 119.950 -0.009 0.000 2.432 327 F HA 0.664 5.191 4.527 -0.000 0.000 0.329 327 F C 0.714 176.542 175.800 0.047 0.000 1.076 327 F CA -0.804 57.209 58.000 0.021 0.000 1.018 327 F CB 1.623 40.639 39.000 0.026 0.000 1.201 327 F HN -0.070 nan 8.300 nan 0.000 0.489 328 I N 1.801 122.565 120.570 0.323 0.000 2.610 328 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 328 I C -1.516 174.787 176.117 0.310 0.000 1.163 328 I CA -0.417 61.051 61.300 0.280 0.000 1.044 328 I CB 1.313 39.470 38.000 0.261 0.000 1.251 328 I HN 0.643 nan 8.210 nan 0.000 0.424 329 A N 6.477 129.442 122.820 0.241 0.000 2.340 329 A HA 0.802 5.122 4.320 -0.000 0.000 0.331 329 A C -1.634 176.100 177.584 0.250 0.000 1.140 329 A CA -0.361 51.804 52.037 0.214 0.000 0.801 329 A CB 1.182 20.252 19.000 0.116 0.000 1.234 329 A HN 0.586 nan 8.150 nan 0.000 0.469 330 F N 2.227 122.159 119.950 -0.031 0.000 2.553 330 F HA 0.516 5.042 4.527 -0.000 0.000 0.335 330 F C -0.611 175.093 175.800 -0.160 0.000 1.148 330 F CA -1.541 56.364 58.000 -0.158 0.000 0.963 330 F CB 0.957 39.631 39.000 -0.543 0.000 1.217 330 F HN 0.623 nan 8.300 nan 0.000 0.441 331 C N 2.864 121.995 119.300 -0.281 0.000 2.365 331 C HA 0.421 4.881 4.460 -0.000 0.000 0.349 331 C C 1.765 176.059 174.990 -1.161 0.000 1.191 331 C CA -0.013 58.664 59.018 -0.567 0.000 2.114 331 C CB 1.428 28.979 27.740 -0.314 0.000 2.367 331 C HN 0.877 nan 8.230 nan 0.000 0.530 332 S N 0.750 115.680 115.700 -1.283 0.000 2.481 332 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 332 S C 0.546 174.613 174.600 -0.889 0.000 0.996 332 S CA 0.651 57.901 58.200 -1.584 0.000 0.942 332 S CB -0.374 62.244 63.200 -0.971 0.000 0.768 332 S HN 1.018 nan 8.310 nan 0.000 0.520 333 S N 0.341 115.682 115.700 -0.598 0.000 2.688 333 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 333 S C -0.477 173.957 174.600 -0.276 0.000 1.175 333 S CA -0.604 57.360 58.200 -0.394 0.000 0.818 333 S CB 0.883 63.895 63.200 -0.313 0.000 1.157 333 S HN 0.395 nan 8.310 nan 0.000 0.482 334 T N -0.482 113.959 114.554 -0.188 0.000 2.882 334 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 334 T C -2.890 171.739 174.700 -0.118 0.000 1.014 334 T CA -1.538 60.487 62.100 -0.125 0.000 1.049 334 T CB -0.292 68.528 68.868 -0.081 0.000 1.001 334 T HN 0.435 nan 8.240 nan 0.000 0.525 335 P HA 0.150 nan 4.420 nan 0.000 0.264 335 P C 0.195 177.449 177.300 -0.077 0.000 1.183 335 P CA 0.622 63.671 63.100 -0.084 0.000 0.763 335 P CB 0.118 31.780 31.700 -0.062 0.000 0.807 336 D N -0.497 119.854 120.400 -0.082 0.000 2.553 336 D HA -0.141 4.499 4.640 -0.000 0.000 0.178 336 D C -0.320 175.926 176.300 -0.089 0.000 0.951 336 D CA 1.156 55.111 54.000 -0.075 0.000 1.015 336 D CB -1.607 39.160 40.800 -0.055 0.000 1.069 336 D HN 0.526 nan 8.370 nan 0.000 0.463 337 N N -0.246 118.388 118.700 -0.111 0.000 2.335 337 N HA 0.511 5.251 4.740 -0.000 0.000 0.304 337 N C 0.002 175.398 175.510 -0.189 0.000 1.135 337 N CA -0.731 52.245 53.050 -0.124 0.000 0.817 337 N CB 2.549 40.978 38.487 -0.097 0.000 1.294 337 N HN -0.020 nan 8.380 nan 0.000 0.497 338 V N -0.954 118.817 119.914 -0.237 0.000 3.133 338 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 338 V C 0.047 175.864 176.094 -0.461 0.000 1.084 338 V CA -0.149 61.908 62.300 -0.404 0.000 1.089 338 V CB 1.260 32.706 31.823 -0.630 0.000 1.073 338 V HN 0.547 nan 8.190 nan 0.000 0.477 339 S N 1.401 116.782 115.700 -0.532 0.000 2.542 339 S HA 0.669 5.139 4.470 -0.000 0.000 0.293 339 S C -1.255 173.043 174.600 -0.504 0.000 1.089 339 S CA -0.400 57.544 58.200 -0.426 0.000 0.961 339 S CB 1.421 64.443 63.200 -0.296 0.000 1.062 339 S HN 0.786 nan 8.310 nan 0.000 0.483 340 W N 1.722 123.015 121.300 -0.012 0.000 2.551 340 W HA 0.677 5.337 4.660 0.000 0.000 0.330 340 W C 0.433 176.989 176.519 0.062 0.000 1.063 340 W CA -0.727 56.637 57.345 0.031 0.000 1.222 340 W CB 0.845 30.342 29.460 0.062 0.000 1.349 340 W HN 0.403 nan 8.180 nan 0.000 0.536 341 R N 2.733 123.411 120.500 0.296 0.000 2.502 341 R HA 0.189 4.529 4.340 -0.000 0.000 0.300 341 R C -0.942 175.491 176.300 0.222 0.000 0.984 341 R CA -0.709 55.520 56.100 0.216 0.000 0.882 341 R CB 0.948 31.318 30.300 0.117 0.000 1.180 341 R HN 0.603 nan 8.270 nan 0.000 0.444 342 H N 6.417 125.569 119.070 0.137 0.000 2.690 342 H HA 0.157 4.713 4.556 -0.000 0.000 0.314 342 H C -1.636 173.735 175.328 0.072 0.000 1.069 342 H CA -1.685 54.421 56.048 0.097 0.000 1.436 342 H CB 1.900 31.706 29.762 0.074 0.000 1.462 342 H HN 0.497 nan 8.280 nan 0.000 0.511 343 P HA -0.137 nan 4.420 nan 0.000 0.221 343 P C 1.078 178.468 177.300 0.150 0.000 1.145 343 P CA 1.620 64.743 63.100 0.038 0.000 0.795 343 P CB 0.315 31.981 31.700 -0.057 0.000 0.775 344 T N -6.355 108.413 114.554 0.356 0.000 2.964 344 T HA 0.185 4.535 4.350 -0.000 0.000 0.249 344 T C 1.624 176.416 174.700 0.154 0.000 1.000 344 T CA -0.044 62.194 62.100 0.231 0.000 0.992 344 T CB -0.416 68.569 68.868 0.195 0.000 1.087 344 T HN -0.205 nan 8.240 nan 0.000 0.489 345 M N 1.546 121.240 119.600 0.157 0.000 2.541 345 M HA 0.356 4.836 4.480 -0.000 0.000 0.252 345 M C 1.509 177.841 176.300 0.054 0.000 1.125 345 M CA 0.828 56.104 55.300 -0.039 0.000 1.091 345 M CB -0.880 31.526 32.600 -0.324 0.000 1.420 345 M HN 0.668 nan 8.290 nan 0.000 0.486 346 G N 0.386 109.266 108.800 0.133 0.000 2.698 346 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.225 346 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.225 346 G C -0.594 174.395 174.900 0.148 0.000 1.345 346 G CA -0.593 44.578 45.100 0.117 0.000 0.871 346 G HN 0.316 nan 8.290 nan 0.000 0.540 347 S N -0.328 115.450 115.700 0.131 0.000 2.533 347 S HA 0.302 4.772 4.470 -0.000 0.000 0.282 347 S C 1.801 176.518 174.600 0.194 0.000 1.304 347 S CA -0.103 58.196 58.200 0.165 0.000 1.063 347 S CB 1.583 64.870 63.200 0.145 0.000 0.881 347 S HN 1.196 nan 8.310 nan 0.000 0.493 348 V N 3.178 123.251 119.914 0.266 0.000 2.343 348 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 348 V C 1.764 178.098 176.094 0.400 0.000 1.051 348 V CA 1.829 64.316 62.300 0.311 0.000 1.036 348 V CB -0.895 31.174 31.823 0.410 0.000 0.654 348 V HN 0.902 nan 8.190 nan 0.000 0.451 349 F N 0.643 120.733 119.950 0.235 0.000 2.102 349 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 349 F C 2.186 178.043 175.800 0.094 0.000 1.105 349 F CA 1.541 59.630 58.000 0.148 0.000 1.239 349 F CB -0.233 38.689 39.000 -0.131 0.000 0.991 349 F HN 0.009 nan 8.300 nan 0.000 0.474 350 I N 0.863 121.406 120.570 -0.045 0.000 2.179 350 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 350 I C 2.837 178.897 176.117 -0.094 0.000 1.088 350 I CA 1.554 62.753 61.300 -0.167 0.000 1.357 350 I CB -2.257 35.736 38.000 -0.011 0.000 1.051 350 I HN 0.313 nan 8.210 nan 0.000 0.409 351 G N 0.507 109.311 108.800 0.007 0.000 2.446 351 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 351 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 351 G C 1.899 176.822 174.900 0.037 0.000 1.168 351 G CA 0.928 46.042 45.100 0.023 0.000 0.771 351 G HN 0.222 nan 8.290 nan 0.000 0.551 352 R N -0.247 120.294 120.500 0.069 0.000 2.096 352 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 352 R C 2.410 178.823 176.300 0.187 0.000 1.127 352 R CA 1.012 57.197 56.100 0.142 0.000 0.968 352 R CB -0.760 29.621 30.300 0.136 0.000 0.861 352 R HN 0.359 nan 8.270 nan 0.000 0.440 353 L N 0.245 121.448 121.223 -0.032 0.000 2.017 353 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 353 L C 1.906 178.828 176.870 0.086 0.000 1.073 353 L CA 1.753 56.568 54.840 -0.042 0.000 0.745 353 L CB -0.459 41.360 42.059 -0.399 0.000 0.894 353 L HN 0.268 nan 8.230 nan 0.000 0.432 354 I N -0.440 120.148 120.570 0.030 0.000 2.163 354 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 354 I C 2.415 178.572 176.117 0.068 0.000 1.085 354 I CA 1.613 62.941 61.300 0.046 0.000 1.347 354 I CB -0.428 37.582 38.000 0.016 0.000 1.044 354 I HN 0.345 nan 8.210 nan 0.000 0.408 355 E N -0.147 120.098 120.200 0.075 0.000 2.058 355 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 355 E C 2.148 178.755 176.600 0.013 0.000 0.997 355 E CA 1.617 58.030 56.400 0.022 0.000 0.801 355 E CB -0.222 29.479 29.700 0.002 0.000 0.746 355 E HN 0.586 nan 8.360 nan 0.000 0.450 356 H N -0.491 118.654 119.070 0.126 0.000 2.389 356 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 356 H C 1.995 177.466 175.328 0.239 0.000 1.081 356 H CA 1.147 57.361 56.048 0.275 0.000 1.345 356 H CB 0.094 30.053 29.762 0.328 0.000 1.393 356 H HN 0.071 nan 8.280 nan 0.000 0.520 357 M N 0.379 120.133 119.600 0.258 0.000 2.086 357 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 357 M C 2.015 178.353 176.300 0.063 0.000 1.067 357 M CA 1.567 56.959 55.300 0.153 0.000 1.116 357 M CB -0.860 31.815 32.600 0.125 0.000 1.348 357 M HN 0.408 nan 8.290 nan 0.000 0.407 358 Q N -0.395 119.419 119.800 0.023 0.000 2.096 358 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 358 Q C 2.006 177.945 176.000 -0.103 0.000 0.982 358 Q CA 1.891 57.673 55.803 -0.035 0.000 0.850 358 Q CB -0.189 28.523 28.738 -0.044 0.000 0.901 358 Q HN 0.490 nan 8.270 nan 0.000 0.422 359 E N -0.320 119.759 120.200 -0.202 0.000 2.107 359 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 359 E C 0.793 177.105 176.600 -0.482 0.000 0.982 359 E CA 1.193 57.317 56.400 -0.460 0.000 0.809 359 E CB 0.114 29.323 29.700 -0.818 0.000 0.756 359 E HN 0.396 nan 8.360 nan 0.000 0.459 360 Y N -1.196 119.100 120.300 -0.007 0.000 2.430 360 Y HA 0.490 5.040 4.550 -0.000 0.000 0.248 360 Y C 1.764 177.644 175.900 -0.033 0.000 1.108 360 Y CA 0.149 58.245 58.100 -0.007 0.000 1.264 360 Y CB -0.029 38.443 38.460 0.020 0.000 1.172 360 Y HN 0.134 nan 8.280 nan 0.000 0.520 361 A N 0.214 123.076 122.820 0.071 0.000 1.986 361 A HA -0.273 4.046 4.320 -0.000 0.000 0.220 361 A C 2.212 179.790 177.584 -0.009 0.000 1.171 361 A CA 2.012 54.041 52.037 -0.013 0.000 0.640 361 A CB -1.449 17.533 19.000 -0.030 0.000 0.811 361 A HN 0.703 nan 8.150 nan 0.000 0.451 362 C N -1.082 118.231 119.300 0.022 0.000 2.432 362 C HA 0.079 4.539 4.460 -0.000 0.000 0.280 362 C C 2.603 177.624 174.990 0.051 0.000 1.353 362 C CA 1.130 60.171 59.018 0.037 0.000 1.766 362 C CB -1.207 26.551 27.740 0.031 0.000 1.924 362 C HN 0.722 nan 8.230 nan 0.000 0.509 363 S N -1.854 113.898 115.700 0.087 0.000 2.593 363 S HA 0.311 4.781 4.470 -0.000 0.000 0.235 363 S C 0.266 174.980 174.600 0.189 0.000 1.059 363 S CA 0.047 58.316 58.200 0.115 0.000 0.953 363 S CB -0.443 62.829 63.200 0.121 0.000 0.897 363 S HN 0.646 nan 8.310 nan 0.000 0.507 364 C N 3.370 122.746 119.300 0.126 0.000 2.561 364 C HA 0.725 5.184 4.460 -0.000 0.000 0.319 364 C C -0.060 174.721 174.990 -0.348 0.000 1.198 364 C CA -1.288 57.715 59.018 -0.024 0.000 1.665 364 C CB 1.114 28.809 27.740 -0.074 0.000 2.258 364 C HN 0.738 nan 8.230 nan 0.000 0.493 365 D N 0.583 120.510 120.400 -0.789 0.000 2.360 365 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 365 D C 1.225 177.135 176.300 -0.649 0.000 1.184 365 D CA -0.455 52.927 54.000 -1.030 0.000 0.930 365 D CB 0.678 40.785 40.800 -1.154 0.000 1.161 365 D HN 0.400 nan 8.370 nan 0.000 0.447 366 V N -1.323 118.191 119.914 -0.666 0.000 2.407 366 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 366 V C 1.803 177.280 176.094 -1.028 0.000 1.055 366 V CA 1.607 63.406 62.300 -0.835 0.000 1.049 366 V CB -0.991 30.360 31.823 -0.786 0.000 0.662 366 V HN 0.609 nan 8.190 nan 0.000 0.455 367 E N 0.433 120.250 120.200 -0.639 0.000 2.085 367 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 367 E C 2.214 178.604 176.600 -0.351 0.000 0.994 367 E CA 1.787 57.921 56.400 -0.444 0.000 0.801 367 E CB -0.121 29.434 29.700 -0.242 0.000 0.743 367 E HN 0.821 nan 8.360 nan 0.000 0.453 368 E N 1.162 121.162 120.200 -0.334 0.000 2.077 368 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 368 E C 1.910 178.370 176.600 -0.234 0.000 0.989 368 E CA 0.965 57.215 56.400 -0.249 0.000 0.800 368 E CB -0.192 29.366 29.700 -0.237 0.000 0.746 368 E HN 0.232 nan 8.360 nan 0.000 0.452 369 I N 0.012 120.415 120.570 -0.279 0.000 2.226 369 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 369 I C 1.704 177.846 176.117 0.041 0.000 1.100 369 I CA 0.719 61.943 61.300 -0.126 0.000 1.374 369 I CB -0.347 37.600 38.000 -0.087 0.000 1.057 369 I HN 0.125 nan 8.210 nan 0.000 0.413 370 F N 0.900 120.689 119.950 -0.269 0.000 2.186 370 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 370 F C 2.651 178.290 175.800 -0.269 0.000 1.090 370 F CA 1.055 58.735 58.000 -0.532 0.000 1.307 370 F CB -1.238 37.068 39.000 -1.158 0.000 1.019 370 F HN 0.029 nan 8.300 nan 0.000 0.489 371 R N 1.005 121.499 120.500 -0.010 0.000 2.083 371 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 371 R C 2.144 178.494 176.300 0.084 0.000 1.137 371 R CA 1.765 57.883 56.100 0.030 0.000 0.951 371 R CB -0.166 30.115 30.300 -0.031 0.000 0.851 371 R HN 0.209 nan 8.270 nan 0.000 0.434 372 K N -0.223 120.183 120.400 0.010 0.000 2.063 372 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 372 K C 2.055 178.661 176.600 0.010 0.000 1.048 372 K CA 1.605 57.911 56.287 0.031 0.000 0.928 372 K CB -0.107 32.339 32.500 -0.091 0.000 0.713 372 K HN 0.050 nan 8.250 nan 0.000 0.442 373 V N 1.603 121.455 119.914 -0.104 0.000 2.287 373 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 373 V C 2.280 178.563 176.094 0.314 0.000 1.053 373 V CA 1.731 63.967 62.300 -0.107 0.000 1.027 373 V CB -0.515 31.476 31.823 0.280 0.000 0.646 373 V HN 0.305 nan 8.190 nan 0.000 0.447 374 R N -0.955 119.787 120.500 0.403 0.000 2.083 374 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 374 R C 2.278 178.779 176.300 0.336 0.000 1.137 374 R CA 2.145 58.482 56.100 0.394 0.000 0.951 374 R CB -0.675 29.811 30.300 0.309 0.000 0.851 374 R HN 0.540 nan 8.270 nan 0.000 0.434 375 F N 1.968 122.005 119.950 0.145 0.000 2.126 375 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 375 F C 2.610 178.476 175.800 0.110 0.000 1.096 375 F CA 1.877 59.941 58.000 0.108 0.000 1.255 375 F CB -0.245 38.794 39.000 0.066 0.000 0.997 375 F HN 0.039 nan 8.300 nan 0.000 0.479 376 S N -0.626 115.135 115.700 0.101 0.000 2.442 376 S HA -0.226 4.244 4.470 -0.000 0.000 0.236 376 S C 1.607 176.071 174.600 -0.227 0.000 1.007 376 S CA 1.075 59.238 58.200 -0.062 0.000 0.965 376 S CB -1.229 61.988 63.200 0.028 0.000 0.773 376 S HN 0.370 nan 8.310 nan 0.000 0.504 377 F N 1.523 121.454 119.950 -0.032 0.000 2.765 377 F HA 0.400 4.927 4.527 -0.000 0.000 0.302 377 F C 2.175 177.933 175.800 -0.069 0.000 1.111 377 F CA -0.188 57.800 58.000 -0.019 0.000 1.359 377 F CB -0.113 38.908 39.000 0.035 0.000 1.097 377 F HN 0.280 nan 8.300 nan 0.000 0.577 378 E N 0.126 120.306 120.200 -0.035 0.000 2.153 378 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 378 E C 0.519 177.084 176.600 -0.058 0.000 0.988 378 E CA 0.745 57.097 56.400 -0.081 0.000 0.811 378 E CB 0.177 29.715 29.700 -0.269 0.000 0.746 378 E HN 0.201 nan 8.360 nan 0.000 0.466 379 Q N 2.079 121.830 119.800 -0.082 0.000 2.456 379 Q HA 0.237 4.577 4.340 -0.000 0.000 0.234 379 Q C -2.189 173.801 176.000 -0.016 0.000 1.061 379 Q CA -1.710 54.062 55.803 -0.051 0.000 0.896 379 Q CB 1.058 29.752 28.738 -0.072 0.000 1.233 379 Q HN 0.237 nan 8.270 nan 0.000 0.506 380 P HA 0.088 nan 4.420 nan 0.000 0.275 380 P C -0.361 176.934 177.300 -0.007 0.000 1.227 380 P CA -0.082 63.033 63.100 0.024 0.000 0.781 380 P CB 1.365 33.087 31.700 0.036 0.000 0.906 381 D N 1.050 121.434 120.400 -0.026 0.000 2.538 381 D HA 0.118 4.758 4.640 -0.000 0.000 0.262 381 D C 1.357 177.605 176.300 -0.086 0.000 1.186 381 D CA -0.453 53.511 54.000 -0.060 0.000 1.090 381 D CB -0.167 40.583 40.800 -0.083 0.000 1.187 381 D HN 0.340 nan 8.370 nan 0.000 0.614 382 G N -1.104 107.617 108.800 -0.132 0.000 2.509 382 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 382 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 382 G C 0.790 175.501 174.900 -0.315 0.000 1.124 382 G CA 0.090 45.092 45.100 -0.163 0.000 0.776 382 G HN 0.289 nan 8.290 nan 0.000 0.547 383 R N 0.446 120.658 120.500 -0.480 0.000 2.477 383 R HA 0.531 4.871 4.340 -0.000 0.000 0.285 383 R C -0.463 175.562 176.300 -0.458 0.000 1.415 383 R CA -0.367 55.096 56.100 -1.061 0.000 1.446 383 R CB 1.427 30.715 30.300 -1.686 0.000 1.110 383 R HN 0.169 nan 8.270 nan 0.000 0.590 384 A N 2.532 125.385 122.820 0.054 0.000 2.304 384 A HA 0.526 4.846 4.320 -0.000 0.000 0.301 384 A C -0.333 177.459 177.584 0.346 0.000 1.132 384 A CA -0.419 51.735 52.037 0.195 0.000 0.819 384 A CB 0.848 19.926 19.000 0.130 0.000 1.094 384 A HN 0.664 nan 8.150 nan 0.000 0.492 385 Q N 0.275 120.194 119.800 0.199 0.000 2.527 385 Q HA 0.621 4.961 4.340 -0.000 0.000 0.280 385 Q C -1.706 174.182 176.000 -0.187 0.000 0.977 385 Q CA -0.888 54.910 55.803 -0.010 0.000 0.837 385 Q CB 1.421 30.109 28.738 -0.083 0.000 1.454 385 Q HN 0.598 nan 8.270 nan 0.000 0.387 386 M N 2.021 121.485 119.600 -0.226 0.000 2.035 386 M HA 0.484 4.964 4.480 -0.000 0.000 0.286 386 M C -2.815 173.320 176.300 -0.275 0.000 0.907 386 M CA -1.962 53.221 55.300 -0.196 0.000 0.935 386 M CB 1.627 34.196 32.600 -0.052 0.000 1.557 386 M HN 0.392 nan 8.290 nan 0.000 0.426 387 P HA 0.244 nan 4.420 nan 0.000 0.267 387 P C -1.028 176.236 177.300 -0.059 0.000 1.200 387 P CA 0.130 62.967 63.100 -0.439 0.000 0.772 387 P CB 0.431 31.824 31.700 -0.511 0.000 0.855 388 T N -1.269 113.252 114.554 -0.055 0.000 2.881 388 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 388 T C -0.379 174.477 174.700 0.260 0.000 1.000 388 T CA -0.726 61.434 62.100 0.100 0.000 0.978 388 T CB 0.509 69.368 68.868 -0.015 0.000 0.997 388 T HN 0.073 nan 8.240 nan 0.000 0.443 389 T N 3.912 118.618 114.554 0.253 0.000 2.817 389 T HA 0.445 4.795 4.350 -0.000 0.000 0.293 389 T C -0.274 174.496 174.700 0.117 0.000 0.964 389 T CA -0.563 61.658 62.100 0.202 0.000 1.085 389 T CB 0.595 69.522 68.868 0.099 0.000 0.921 389 T HN 0.627 nan 8.240 nan 0.000 0.502 390 E N 1.725 121.991 120.200 0.110 0.000 2.317 390 E HA 0.367 4.717 4.350 -0.000 0.000 0.270 390 E C -0.227 176.406 176.600 0.054 0.000 0.885 390 E CA -1.033 55.401 56.400 0.058 0.000 0.760 390 E CB 1.941 31.657 29.700 0.027 0.000 1.227 390 E HN 0.610 nan 8.360 nan 0.000 0.434 391 R N 0.487 121.001 120.500 0.023 0.000 3.251 391 R HA -0.161 4.179 4.340 -0.000 0.000 0.249 391 R C -1.095 175.234 176.300 0.049 0.000 0.949 391 R CA 0.032 56.136 56.100 0.006 0.000 0.645 391 R CB -1.472 28.800 30.300 -0.048 0.000 1.065 391 R HN 0.230 nan 8.270 nan 0.000 0.452 392 V N 1.795 121.744 119.914 0.059 0.000 2.408 392 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 392 V C 1.327 177.460 176.094 0.065 0.000 1.047 392 V CA 0.638 62.987 62.300 0.082 0.000 0.937 392 V CB 1.465 33.326 31.823 0.063 0.000 0.999 392 V HN 0.527 nan 8.190 nan 0.000 0.472 393 T N 1.911 116.524 114.554 0.099 0.000 3.296 393 T HA 0.397 4.747 4.350 -0.000 0.000 0.285 393 T C 0.058 174.776 174.700 0.031 0.000 1.014 393 T CA -0.340 61.796 62.100 0.060 0.000 0.920 393 T CB -0.323 68.597 68.868 0.088 0.000 1.143 393 T HN 0.287 nan 8.240 nan 0.000 0.522 394 L N 2.918 124.158 121.223 0.028 0.000 2.513 394 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 394 L C 1.865 178.726 176.870 -0.015 0.000 1.187 394 L CA -0.027 54.810 54.840 -0.006 0.000 0.895 394 L CB 0.505 42.563 42.059 -0.001 0.000 1.147 394 L HN 0.451 nan 8.230 nan 0.000 0.483 395 T N -0.326 114.213 114.554 -0.024 0.000 3.044 395 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 395 T C 0.843 175.540 174.700 -0.004 0.000 1.081 395 T CA -0.101 61.988 62.100 -0.019 0.000 1.040 395 T CB 0.308 69.162 68.868 -0.023 0.000 0.962 395 T HN 0.519 nan 8.240 nan 0.000 0.506 396 R N -0.693 119.807 120.500 -0.001 0.000 2.888 396 R HA 0.658 4.998 4.340 -0.000 0.000 0.264 396 R C -0.979 175.337 176.300 0.026 0.000 1.045 396 R CA -0.966 55.149 56.100 0.024 0.000 0.962 396 R CB 1.219 31.543 30.300 0.040 0.000 1.210 396 R HN 0.120 nan 8.270 nan 0.000 0.479 397 C N 1.600 120.931 119.300 0.053 0.000 2.585 397 C HA 0.224 4.684 4.460 -0.000 0.000 0.406 397 C C -0.149 174.888 174.990 0.079 0.000 1.312 397 C CA -0.309 58.707 59.018 -0.003 0.000 1.924 397 C CB -0.830 26.919 27.740 0.015 0.000 2.578 397 C HN 0.484 nan 8.230 nan 0.000 0.580 398 F N 4.678 124.484 119.950 -0.240 0.000 2.303 398 F HA 0.441 4.968 4.527 0.000 0.000 0.368 398 F C -0.545 175.058 175.800 -0.329 0.000 1.105 398 F CA -1.500 56.389 58.000 -0.184 0.000 1.153 398 F CB -0.461 38.448 39.000 -0.153 0.000 1.362 398 F HN 0.586 nan 8.300 nan 0.000 0.511 399 Y N 5.469 125.669 120.300 -0.166 0.000 2.313 399 Y HA 0.198 4.748 4.550 -0.000 0.000 0.332 399 Y C 0.988 176.528 175.900 -0.600 0.000 1.071 399 Y CA -0.730 57.008 58.100 -0.603 0.000 1.169 399 Y CB 1.242 39.057 38.460 -1.075 0.000 1.192 399 Y HN 0.344 nan 8.280 nan 0.000 0.487 400 L N 3.019 123.963 121.223 -0.465 0.000 2.395 400 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 400 L C 0.340 177.254 176.870 0.073 0.000 1.130 400 L CA 0.700 55.393 54.840 -0.246 0.000 0.826 400 L CB -1.126 40.780 42.059 -0.256 0.000 0.941 400 L HN 0.758 nan 8.230 nan 0.000 0.451 401 F N 0.223 120.228 119.950 0.091 0.000 2.829 401 F HA -0.185 4.342 4.527 -0.000 0.000 0.237 401 F C -1.541 174.355 175.800 0.161 0.000 1.017 401 F CA -0.803 57.280 58.000 0.138 0.000 0.882 401 F CB -1.912 37.163 39.000 0.126 0.000 0.795 401 F HN 0.176 nan 8.300 nan 0.000 0.848 402 P HA 0.245 nan 4.420 nan 0.000 0.264 402 P C 1.072 178.405 177.300 0.055 0.000 1.193 402 P CA 1.469 64.632 63.100 0.105 0.000 0.763 402 P CB 1.239 32.966 31.700 0.045 0.000 0.810 403 G N 1.281 110.060 108.800 -0.036 0.000 2.194 403 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.236 403 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.236 403 G C 0.222 174.863 174.900 -0.433 0.000 0.987 403 G CA -0.236 44.725 45.100 -0.231 0.000 0.635 403 G HN 0.726 nan 8.290 nan 0.000 0.520 404 H N 0.000 119.117 119.070 0.078 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 404 H CA 0.000 56.081 56.048 0.054 0.000 1.023 404 H CB 0.000 29.780 29.762 0.031 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496