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 3d6h_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD 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 -0.005 0.000 1.274 317 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 317 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 318 I N -0.739 119.827 120.570 -0.006 0.000 2.607 318 I HA 0.792 4.963 4.170 0.002 0.000 0.305 318 I C -0.287 175.823 176.117 -0.011 0.000 0.995 318 I CA -0.803 60.493 61.300 -0.007 0.000 1.148 318 I CB 2.015 40.012 38.000 -0.006 0.000 1.323 318 I HN 0.472 nan 8.210 nan 0.000 0.461 319 K N 3.639 124.031 120.400 -0.013 0.000 2.375 319 K HA 0.496 4.817 4.320 0.002 0.000 0.249 319 K C -1.124 175.461 176.600 -0.025 0.000 0.942 319 K CA -1.023 55.253 56.287 -0.019 0.000 0.806 319 K CB 2.791 35.281 32.500 -0.017 0.000 1.227 319 K HN 0.544 nan 8.250 nan 0.000 0.430 320 K N 1.053 121.430 120.400 -0.039 0.000 2.270 320 K HA 0.405 4.726 4.320 0.002 0.000 0.276 320 K C -0.572 175.985 176.600 -0.072 0.000 1.023 320 K CA -0.265 55.989 56.287 -0.056 0.000 0.955 320 K CB 1.245 33.697 32.500 -0.080 0.000 0.975 320 K HN 0.635 nan 8.250 nan 0.000 0.471 321 A N 2.583 125.365 122.820 -0.063 0.000 2.435 321 A HA 0.341 4.662 4.320 0.002 0.000 0.304 321 A C -1.012 176.543 177.584 -0.049 0.000 1.064 321 A CA -0.851 51.151 52.037 -0.059 0.000 0.727 321 A CB 0.627 19.626 19.000 -0.002 0.000 1.284 321 A HN 0.716 nan 8.150 nan 0.000 0.415 322 H N 1.599 120.681 119.070 0.021 0.000 3.094 322 H HA -0.012 4.545 4.556 0.002 0.000 0.320 322 H C 1.204 176.557 175.328 0.042 0.000 1.000 322 H CA 1.195 57.261 56.048 0.030 0.000 1.413 322 H CB 1.005 30.788 29.762 0.034 0.000 1.405 322 H HN 0.691 nan 8.280 nan 0.000 0.586 323 I N 1.868 122.540 120.570 0.169 0.000 2.394 323 I HA -0.125 4.046 4.170 0.002 0.000 0.251 323 I C 0.767 176.978 176.117 0.157 0.000 1.136 323 I CA 1.270 62.645 61.300 0.124 0.000 1.425 323 I CB 0.347 38.397 38.000 0.084 0.000 1.079 323 I HN 0.590 nan 8.210 nan 0.000 0.425 324 E N 1.267 121.571 120.200 0.172 0.000 2.265 324 E HA 0.396 4.747 4.350 0.002 0.000 0.262 324 E C -0.941 175.778 176.600 0.198 0.000 0.889 324 E CA -0.737 55.800 56.400 0.228 0.000 0.789 324 E CB 0.869 30.638 29.700 0.115 0.000 1.221 324 E HN 0.063 nan 8.360 nan 0.000 0.414 325 K N 3.455 124.001 120.400 0.243 0.000 2.587 325 K HA 0.186 4.507 4.320 0.002 0.000 0.276 325 K C -1.344 175.267 176.600 0.017 0.000 0.956 325 K CA -0.374 55.971 56.287 0.096 0.000 0.857 325 K CB 1.159 33.663 32.500 0.006 0.000 1.431 325 K HN 0.603 nan 8.250 nan 0.000 0.420 326 D N 1.448 121.839 120.400 -0.015 0.000 2.775 326 D HA -0.195 4.446 4.640 0.002 0.000 0.235 326 D C -0.837 175.346 176.300 -0.196 0.000 1.120 326 D CA 1.111 55.043 54.000 -0.113 0.000 0.708 326 D CB -1.301 39.388 40.800 -0.184 0.000 1.084 326 D HN 0.177 nan 8.370 nan 0.000 0.434 327 F N 0.151 120.101 119.950 0.000 0.000 2.507 327 F HA 0.718 5.246 4.527 0.002 0.000 0.327 327 F C 0.553 176.387 175.800 0.056 0.000 1.068 327 F CA -0.932 57.086 58.000 0.030 0.000 0.965 327 F CB 1.940 40.956 39.000 0.028 0.000 1.192 327 F HN -0.034 nan 8.300 nan 0.000 0.476 328 I N 1.527 122.296 120.570 0.332 0.000 2.692 328 I HA 0.737 4.908 4.170 0.002 0.000 0.293 328 I C -1.680 174.617 176.117 0.300 0.000 1.200 328 I CA -0.421 61.047 61.300 0.280 0.000 1.036 328 I CB 1.503 39.668 38.000 0.275 0.000 1.258 328 I HN 0.649 nan 8.210 nan 0.000 0.421 329 A N 6.259 129.216 122.820 0.227 0.000 2.355 329 A HA 0.823 5.144 4.320 0.002 0.000 0.324 329 A C -1.733 175.975 177.584 0.207 0.000 1.117 329 A CA -0.369 51.781 52.037 0.189 0.000 0.785 329 A CB 1.290 20.351 19.000 0.102 0.000 1.254 329 A HN 0.585 nan 8.150 nan 0.000 0.453 330 F N 2.277 122.175 119.950 -0.086 0.000 2.577 330 F HA 0.517 5.045 4.527 0.002 0.000 0.344 330 F C -0.627 175.046 175.800 -0.212 0.000 1.145 330 F CA -1.507 56.362 58.000 -0.217 0.000 0.996 330 F CB 0.928 39.545 39.000 -0.639 0.000 1.248 330 F HN 0.624 nan 8.300 nan 0.000 0.447 331 C N 2.887 122.002 119.300 -0.308 0.000 2.364 331 C HA 0.408 4.869 4.460 0.002 0.000 0.356 331 C C 1.763 176.064 174.990 -1.148 0.000 1.201 331 C CA -0.024 58.644 59.018 -0.583 0.000 2.227 331 C CB 1.416 28.964 27.740 -0.321 0.000 2.387 331 C HN 0.879 nan 8.230 nan 0.000 0.546 332 S N 0.756 115.667 115.700 -1.315 0.000 2.481 332 S HA 0.028 4.499 4.470 0.002 0.000 0.231 332 S C 0.538 174.628 174.600 -0.851 0.000 0.996 332 S CA 0.606 57.853 58.200 -1.588 0.000 0.942 332 S CB -0.400 62.204 63.200 -0.993 0.000 0.768 332 S HN 1.020 nan 8.310 nan 0.000 0.520 333 S N 0.289 115.642 115.700 -0.578 0.000 2.672 333 S HA 0.588 5.060 4.470 0.002 0.000 0.271 333 S C -0.491 173.957 174.600 -0.254 0.000 1.171 333 S CA -0.639 57.342 58.200 -0.365 0.000 0.817 333 S CB 0.823 63.851 63.200 -0.287 0.000 1.150 333 S HN 0.372 nan 8.310 nan 0.000 0.478 334 T N -0.299 114.154 114.554 -0.168 0.000 2.882 334 T HA 0.619 4.970 4.350 0.002 0.000 0.287 334 T C -2.894 171.741 174.700 -0.108 0.000 1.014 334 T CA -1.489 60.544 62.100 -0.111 0.000 1.049 334 T CB -0.298 68.529 68.868 -0.069 0.000 1.001 334 T HN 0.463 nan 8.240 nan 0.000 0.525 335 P HA 0.218 nan 4.420 nan 0.000 0.265 335 P C 0.134 177.390 177.300 -0.072 0.000 1.193 335 P CA 0.427 63.480 63.100 -0.079 0.000 0.765 335 P CB 0.157 31.821 31.700 -0.060 0.000 0.823 336 D N -0.680 119.673 120.400 -0.078 0.000 2.384 336 D HA -0.135 4.506 4.640 0.002 0.000 0.170 336 D C -0.280 175.969 176.300 -0.085 0.000 1.010 336 D CA 1.127 55.084 54.000 -0.071 0.000 1.035 336 D CB -1.563 39.206 40.800 -0.052 0.000 1.093 336 D HN 0.528 nan 8.370 nan 0.000 0.476 337 N N -0.033 118.605 118.700 -0.103 0.000 2.404 337 N HA 0.513 5.254 4.740 0.002 0.000 0.297 337 N C -0.007 175.397 175.510 -0.176 0.000 1.163 337 N CA -0.730 52.252 53.050 -0.114 0.000 0.864 337 N CB 2.487 40.924 38.487 -0.083 0.000 1.247 337 N HN -0.010 nan 8.380 nan 0.000 0.510 338 V N -1.080 118.702 119.914 -0.221 0.000 2.881 338 V HA 0.503 4.624 4.120 0.002 0.000 0.303 338 V C 0.021 175.863 176.094 -0.420 0.000 1.070 338 V CA -0.216 61.854 62.300 -0.383 0.000 1.074 338 V CB 1.280 32.738 31.823 -0.608 0.000 1.012 338 V HN 0.538 nan 8.190 nan 0.000 0.482 339 S N 2.218 117.638 115.700 -0.465 0.000 2.532 339 S HA 0.677 5.148 4.470 0.002 0.000 0.301 339 S C -1.130 173.224 174.600 -0.410 0.000 1.083 339 S CA -0.369 57.619 58.200 -0.353 0.000 1.025 339 S CB 1.303 64.343 63.200 -0.267 0.000 1.056 339 S HN 0.791 nan 8.310 nan 0.000 0.494 340 W N 1.723 123.021 121.300 -0.004 0.000 2.570 340 W HA 0.679 5.340 4.660 0.002 0.000 0.337 340 W C 0.428 176.989 176.519 0.070 0.000 1.067 340 W CA -0.754 56.614 57.345 0.039 0.000 1.229 340 W CB 0.840 30.342 29.460 0.069 0.000 1.355 340 W HN 0.407 nan 8.180 nan 0.000 0.555 341 R N 2.622 123.305 120.500 0.304 0.000 2.502 341 R HA 0.178 4.519 4.340 0.002 0.000 0.298 341 R C -0.952 175.483 176.300 0.225 0.000 1.018 341 R CA -0.700 55.532 56.100 0.221 0.000 0.899 341 R CB 1.001 31.374 30.300 0.121 0.000 1.181 341 R HN 0.640 nan 8.270 nan 0.000 0.444 342 H N 6.309 125.463 119.070 0.139 0.000 2.722 342 H HA 0.128 4.685 4.556 0.002 0.000 0.328 342 H C -1.601 173.772 175.328 0.075 0.000 1.067 342 H CA -1.344 54.764 56.048 0.100 0.000 1.447 342 H CB 1.864 31.671 29.762 0.075 0.000 1.469 342 H HN 0.499 nan 8.280 nan 0.000 0.544 343 P HA -0.122 nan 4.420 nan 0.000 0.220 343 P C 1.098 178.452 177.300 0.091 0.000 1.148 343 P CA 1.474 64.567 63.100 -0.012 0.000 0.803 343 P CB 0.309 31.957 31.700 -0.087 0.000 0.782 344 T N -5.912 108.789 114.554 0.246 0.000 3.018 344 T HA 0.186 4.537 4.350 0.002 0.000 0.246 344 T C 1.683 176.502 174.700 0.199 0.000 1.026 344 T CA 0.060 62.292 62.100 0.220 0.000 1.081 344 T CB -0.418 68.569 68.868 0.197 0.000 0.970 344 T HN -0.195 nan 8.240 nan 0.000 0.475 345 M N 1.491 121.259 119.600 0.280 0.000 2.509 345 M HA 0.364 4.845 4.480 0.002 0.000 0.250 345 M C 1.470 177.817 176.300 0.079 0.000 1.132 345 M CA 0.710 56.032 55.300 0.038 0.000 1.080 345 M CB -0.746 31.697 32.600 -0.261 0.000 1.408 345 M HN 0.675 nan 8.290 nan 0.000 0.484 346 G N 0.160 109.049 108.800 0.148 0.000 2.660 346 G HA2 -0.164 3.797 3.960 0.002 0.000 0.247 346 G HA3 -0.164 3.797 3.960 0.002 0.000 0.247 346 G C -0.686 174.305 174.900 0.153 0.000 1.328 346 G CA -0.667 44.507 45.100 0.123 0.000 0.884 346 G HN 0.280 nan 8.290 nan 0.000 0.531 347 S N -0.640 115.141 115.700 0.136 0.000 2.528 347 S HA 0.340 4.812 4.470 0.002 0.000 0.277 347 S C 1.522 176.241 174.600 0.198 0.000 1.297 347 S CA 0.229 58.532 58.200 0.171 0.000 1.052 347 S CB 1.610 64.902 63.200 0.154 0.000 0.917 347 S HN 1.703 nan 8.310 nan 0.000 0.492 348 V N 4.697 124.771 119.914 0.266 0.000 2.343 348 V HA -0.158 3.963 4.120 0.002 0.000 0.247 348 V C 1.588 177.925 176.094 0.404 0.000 1.051 348 V CA 2.045 64.530 62.300 0.308 0.000 1.036 348 V CB -0.652 31.400 31.823 0.382 0.000 0.654 348 V HN 0.908 nan 8.190 nan 0.000 0.451 349 F N 0.485 120.582 119.950 0.245 0.000 2.102 349 F HA -0.137 4.392 4.527 0.002 0.000 0.298 349 F C 2.089 177.947 175.800 0.097 0.000 1.105 349 F CA 2.141 60.232 58.000 0.150 0.000 1.239 349 F CB -0.347 38.571 39.000 -0.137 0.000 0.991 349 F HN 0.132 nan 8.300 nan 0.000 0.474 350 I N 1.150 121.696 120.570 -0.040 0.000 2.163 350 I HA -0.226 3.945 4.170 0.002 0.000 0.243 350 I C 2.840 178.903 176.117 -0.089 0.000 1.085 350 I CA 1.630 62.841 61.300 -0.149 0.000 1.347 350 I CB -2.294 35.717 38.000 0.018 0.000 1.044 350 I HN 0.345 nan 8.210 nan 0.000 0.408 351 G N 0.340 109.147 108.800 0.011 0.000 2.446 351 G HA2 -0.309 3.653 3.960 0.002 0.000 0.217 351 G HA3 -0.309 3.653 3.960 0.002 0.000 0.217 351 G C 1.906 176.830 174.900 0.039 0.000 1.168 351 G CA 0.846 45.962 45.100 0.027 0.000 0.771 351 G HN 0.211 nan 8.290 nan 0.000 0.551 352 R N -0.208 120.335 120.500 0.071 0.000 2.081 352 R HA 0.030 4.371 4.340 0.002 0.000 0.235 352 R C 2.460 178.884 176.300 0.206 0.000 1.131 352 R CA 1.083 57.276 56.100 0.156 0.000 0.960 352 R CB -0.891 29.518 30.300 0.181 0.000 0.856 352 R HN 0.376 nan 8.270 nan 0.000 0.436 353 L N 0.280 121.484 121.223 -0.032 0.000 2.012 353 L HA -0.095 4.247 4.340 0.002 0.000 0.210 353 L C 1.940 178.865 176.870 0.092 0.000 1.073 353 L CA 1.788 56.610 54.840 -0.029 0.000 0.748 353 L CB -0.514 41.313 42.059 -0.386 0.000 0.891 353 L HN 0.264 nan 8.230 nan 0.000 0.431 354 I N -0.363 120.225 120.570 0.030 0.000 2.163 354 I HA -0.325 3.846 4.170 0.002 0.000 0.243 354 I C 2.452 178.606 176.117 0.062 0.000 1.085 354 I CA 1.721 63.048 61.300 0.045 0.000 1.347 354 I CB -0.374 37.637 38.000 0.018 0.000 1.044 354 I HN 0.382 nan 8.210 nan 0.000 0.408 355 E N -0.327 119.914 120.200 0.068 0.000 2.077 355 E HA -0.247 4.104 4.350 0.002 0.000 0.193 355 E C 2.125 178.721 176.600 -0.008 0.000 0.989 355 E CA 1.441 57.847 56.400 0.010 0.000 0.800 355 E CB -0.151 29.539 29.700 -0.017 0.000 0.746 355 E HN 0.588 nan 8.360 nan 0.000 0.452 356 H N -0.386 118.754 119.070 0.117 0.000 2.357 356 H HA -0.018 4.539 4.556 0.002 0.000 0.301 356 H C 2.025 177.473 175.328 0.199 0.000 1.082 356 H CA 1.167 57.356 56.048 0.235 0.000 1.342 356 H CB 0.075 30.003 29.762 0.278 0.000 1.389 356 H HN 0.068 nan 8.280 nan 0.000 0.511 357 M N 0.448 120.190 119.600 0.238 0.000 2.108 357 M HA -0.202 4.279 4.480 0.002 0.000 0.261 357 M C 1.991 178.324 176.300 0.054 0.000 1.066 357 M CA 1.583 56.963 55.300 0.133 0.000 1.107 357 M CB -0.858 31.809 32.600 0.112 0.000 1.356 357 M HN 0.421 nan 8.290 nan 0.000 0.406 358 Q N -0.455 119.358 119.800 0.021 0.000 2.135 358 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 358 Q C 1.974 177.916 176.000 -0.097 0.000 0.981 358 Q CA 1.832 57.615 55.803 -0.032 0.000 0.856 358 Q CB -0.121 28.592 28.738 -0.041 0.000 0.902 358 Q HN 0.528 nan 8.270 nan 0.000 0.425 359 E N -0.581 119.515 120.200 -0.173 0.000 2.102 359 E HA -0.107 4.244 4.350 0.002 0.000 0.190 359 E C 0.685 177.000 176.600 -0.476 0.000 0.971 359 E CA 0.894 57.038 56.400 -0.426 0.000 0.821 359 E CB 0.199 29.463 29.700 -0.727 0.000 0.777 359 E HN 0.353 nan 8.360 nan 0.000 0.460 360 Y N -0.924 119.370 120.300 -0.011 0.000 2.481 360 Y HA 0.482 5.033 4.550 0.002 0.000 0.247 360 Y C 1.661 177.535 175.900 -0.045 0.000 1.151 360 Y CA 0.158 58.249 58.100 -0.016 0.000 1.238 360 Y CB 0.214 38.678 38.460 0.006 0.000 1.179 360 Y HN 0.144 nan 8.280 nan 0.000 0.524 361 A N 0.150 123.003 122.820 0.055 0.000 1.986 361 A HA -0.269 4.052 4.320 0.002 0.000 0.220 361 A C 2.214 179.783 177.584 -0.024 0.000 1.171 361 A CA 2.000 54.021 52.037 -0.027 0.000 0.640 361 A CB -1.415 17.563 19.000 -0.037 0.000 0.811 361 A HN 0.701 nan 8.150 nan 0.000 0.451 362 C N -1.171 118.134 119.300 0.008 0.000 2.435 362 C HA 0.074 4.535 4.460 0.002 0.000 0.279 362 C C 2.591 177.596 174.990 0.025 0.000 1.321 362 C CA 1.125 60.155 59.018 0.019 0.000 1.752 362 C CB -1.175 26.577 27.740 0.020 0.000 1.959 362 C HN 0.720 nan 8.230 nan 0.000 0.500 363 S N -1.963 113.780 115.700 0.070 0.000 2.604 363 S HA 0.331 4.802 4.470 0.002 0.000 0.235 363 S C 0.231 174.931 174.600 0.166 0.000 1.043 363 S CA -0.070 58.188 58.200 0.098 0.000 0.997 363 S CB -0.493 62.774 63.200 0.111 0.000 0.956 363 S HN 0.664 nan 8.310 nan 0.000 0.535 364 C N 3.115 122.486 119.300 0.118 0.000 2.561 364 C HA 0.708 5.169 4.460 0.002 0.000 0.319 364 C C -0.130 174.649 174.990 -0.351 0.000 1.198 364 C CA -1.309 57.696 59.018 -0.021 0.000 1.665 364 C CB 1.230 28.918 27.740 -0.087 0.000 2.258 364 C HN 0.734 nan 8.230 nan 0.000 0.493 365 D N 0.453 120.382 120.400 -0.784 0.000 2.357 365 D HA 0.247 4.888 4.640 0.002 0.000 0.242 365 D C 1.219 177.120 176.300 -0.665 0.000 1.153 365 D CA -0.495 52.882 54.000 -1.039 0.000 0.918 365 D CB 0.744 40.880 40.800 -1.108 0.000 1.181 365 D HN 0.420 nan 8.370 nan 0.000 0.435 366 V N -0.895 118.600 119.914 -0.698 0.000 2.392 366 V HA -0.253 3.868 4.120 0.002 0.000 0.249 366 V C 1.796 177.242 176.094 -1.080 0.000 1.059 366 V CA 1.670 63.441 62.300 -0.882 0.000 1.051 366 V CB -0.963 30.337 31.823 -0.871 0.000 0.658 366 V HN 0.641 nan 8.190 nan 0.000 0.455 367 E N 0.265 120.075 120.200 -0.651 0.000 2.085 367 E HA -0.283 4.068 4.350 0.002 0.000 0.194 367 E C 2.219 178.617 176.600 -0.336 0.000 0.994 367 E CA 1.759 57.908 56.400 -0.417 0.000 0.801 367 E CB -0.097 29.466 29.700 -0.229 0.000 0.743 367 E HN 0.805 nan 8.360 nan 0.000 0.453 368 E N 1.003 121.003 120.200 -0.333 0.000 2.072 368 E HA -0.139 4.212 4.350 0.002 0.000 0.191 368 E C 1.869 178.326 176.600 -0.238 0.000 0.985 368 E CA 0.887 57.137 56.400 -0.250 0.000 0.801 368 E CB -0.173 29.386 29.700 -0.236 0.000 0.750 368 E HN 0.237 nan 8.360 nan 0.000 0.452 369 I N 0.053 120.449 120.570 -0.290 0.000 2.208 369 I HA -0.241 3.930 4.170 0.002 0.000 0.245 369 I C 1.730 177.853 176.117 0.009 0.000 1.097 369 I CA 0.804 62.016 61.300 -0.148 0.000 1.363 369 I CB -0.383 37.528 38.000 -0.147 0.000 1.051 369 I HN 0.113 nan 8.210 nan 0.000 0.413 370 F N 0.896 120.695 119.950 -0.252 0.000 2.146 370 F HA -0.130 4.398 4.527 0.002 0.000 0.298 370 F C 2.665 178.279 175.800 -0.310 0.000 1.096 370 F CA 1.095 58.787 58.000 -0.512 0.000 1.275 370 F CB -1.223 37.122 39.000 -1.092 0.000 1.008 370 F HN 0.030 nan 8.300 nan 0.000 0.480 371 R N 1.007 121.484 120.500 -0.038 0.000 2.091 371 R HA -0.187 4.154 4.340 0.002 0.000 0.238 371 R C 2.115 178.453 176.300 0.063 0.000 1.136 371 R CA 1.681 57.786 56.100 0.008 0.000 0.959 371 R CB -0.183 30.093 30.300 -0.041 0.000 0.856 371 R HN 0.219 nan 8.270 nan 0.000 0.437 372 K N -0.166 120.229 120.400 -0.009 0.000 2.057 372 K HA -0.097 4.224 4.320 0.002 0.000 0.207 372 K C 2.057 178.631 176.600 -0.044 0.000 1.049 372 K CA 1.558 57.844 56.287 -0.002 0.000 0.931 372 K CB -0.081 32.363 32.500 -0.093 0.000 0.714 372 K HN 0.038 nan 8.250 nan 0.000 0.440 373 V N 1.712 121.541 119.914 -0.141 0.000 2.282 373 V HA -0.307 3.814 4.120 0.002 0.000 0.249 373 V C 2.244 178.529 176.094 0.318 0.000 1.057 373 V CA 1.848 64.094 62.300 -0.090 0.000 1.032 373 V CB -0.568 31.440 31.823 0.308 0.000 0.645 373 V HN 0.318 nan 8.190 nan 0.000 0.447 374 R N -0.827 119.909 120.500 0.394 0.000 2.081 374 R HA -0.178 4.163 4.340 0.002 0.000 0.235 374 R C 2.289 178.793 176.300 0.341 0.000 1.131 374 R CA 1.988 58.326 56.100 0.397 0.000 0.960 374 R CB -0.701 29.778 30.300 0.298 0.000 0.856 374 R HN 0.535 nan 8.270 nan 0.000 0.436 375 F N 2.259 122.292 119.950 0.139 0.000 2.120 375 F HA -0.286 4.242 4.527 0.002 0.000 0.300 375 F C 2.526 178.389 175.800 0.104 0.000 1.095 375 F CA 1.911 59.971 58.000 0.099 0.000 1.249 375 F CB -0.231 38.801 39.000 0.053 0.000 0.995 375 F HN 0.037 nan 8.300 nan 0.000 0.480 376 S N -0.860 114.901 115.700 0.101 0.000 2.507 376 S HA -0.180 4.291 4.470 0.002 0.000 0.235 376 S C 1.455 175.911 174.600 -0.241 0.000 0.988 376 S CA 0.871 59.026 58.200 -0.075 0.000 0.944 376 S CB -1.163 62.053 63.200 0.026 0.000 0.762 376 S HN 0.379 nan 8.310 nan 0.000 0.526 377 F N 1.380 121.308 119.950 -0.037 0.000 2.695 377 F HA 0.421 4.949 4.527 0.002 0.000 0.303 377 F C 2.046 177.807 175.800 -0.065 0.000 1.091 377 F CA -0.411 57.578 58.000 -0.019 0.000 1.300 377 F CB -0.009 39.018 39.000 0.044 0.000 1.071 377 F HN 0.262 nan 8.300 nan 0.000 0.578 378 E N 0.314 120.501 120.200 -0.022 0.000 2.058 378 E HA -0.175 4.177 4.350 0.002 0.000 0.194 378 E C 0.625 177.198 176.600 -0.044 0.000 0.997 378 E CA 0.873 57.233 56.400 -0.065 0.000 0.801 378 E CB 0.112 29.664 29.700 -0.247 0.000 0.746 378 E HN 0.166 nan 8.360 nan 0.000 0.450 379 Q N 1.905 121.655 119.800 -0.083 0.000 2.296 379 Q HA 0.125 4.466 4.340 0.002 0.000 0.263 379 Q C -2.169 173.826 176.000 -0.009 0.000 1.026 379 Q CA -1.681 54.092 55.803 -0.050 0.000 0.912 379 Q CB 0.862 29.556 28.738 -0.073 0.000 1.198 379 Q HN 0.238 nan 8.270 nan 0.000 0.407 380 P HA -0.016 nan 4.420 nan 0.000 0.271 380 P C -0.071 177.227 177.300 -0.004 0.000 1.380 380 P CA -0.012 63.103 63.100 0.024 0.000 0.992 380 P CB 0.441 32.157 31.700 0.027 0.000 1.230 381 D N 2.750 123.140 120.400 -0.015 0.000 1.962 381 D HA -0.067 4.574 4.640 0.002 0.000 0.273 381 D C 1.729 177.985 176.300 -0.073 0.000 1.105 381 D CA 0.114 54.085 54.000 -0.048 0.000 0.975 381 D CB -0.640 40.123 40.800 -0.062 0.000 1.186 381 D HN 0.251 nan 8.370 nan 0.000 0.468 382 G N -0.992 107.738 108.800 -0.116 0.000 2.395 382 G HA2 -0.128 3.833 3.960 0.002 0.000 0.214 382 G HA3 -0.128 3.833 3.960 0.002 0.000 0.214 382 G C 0.995 175.731 174.900 -0.273 0.000 1.177 382 G CA 0.004 45.006 45.100 -0.163 0.000 0.794 382 G HN 0.270 nan 8.290 nan 0.000 0.532 383 R N 0.888 121.151 120.500 -0.396 0.000 2.860 383 R HA 0.535 4.876 4.340 0.002 0.000 0.282 383 R C -0.102 176.013 176.300 -0.309 0.000 1.408 383 R CA -0.412 55.216 56.100 -0.786 0.000 1.636 383 R CB 1.203 30.572 30.300 -1.552 0.000 1.187 383 R HN 0.268 nan 8.270 nan 0.000 0.611 384 A N 2.486 125.298 122.820 -0.013 0.000 2.511 384 A HA 0.130 4.451 4.320 0.002 0.000 0.242 384 A C 0.135 177.881 177.584 0.269 0.000 1.069 384 A CA 0.280 52.399 52.037 0.137 0.000 0.763 384 A CB 0.274 19.335 19.000 0.102 0.000 1.001 384 A HN 0.689 nan 8.150 nan 0.000 0.498 385 Q N 0.851 120.778 119.800 0.212 0.000 2.522 385 Q HA 0.667 5.008 4.340 0.002 0.000 0.285 385 Q C -1.661 174.267 176.000 -0.121 0.000 0.982 385 Q CA -0.963 54.870 55.803 0.050 0.000 0.805 385 Q CB 1.386 30.144 28.738 0.033 0.000 1.457 385 Q HN 0.592 nan 8.270 nan 0.000 0.394 386 M N 2.176 121.663 119.600 -0.189 0.000 2.007 386 M HA 0.483 4.965 4.480 0.002 0.000 0.285 386 M C -2.794 173.362 176.300 -0.240 0.000 0.893 386 M CA -2.092 53.110 55.300 -0.164 0.000 0.925 386 M CB 1.567 34.146 32.600 -0.035 0.000 1.568 386 M HN 0.416 nan 8.290 nan 0.000 0.414 387 P HA 0.230 nan 4.420 nan 0.000 0.267 387 P C -0.985 176.322 177.300 0.012 0.000 1.200 387 P CA 0.181 63.072 63.100 -0.349 0.000 0.772 387 P CB 0.520 32.027 31.700 -0.322 0.000 0.855 388 T N 1.569 116.134 114.554 0.018 0.000 2.928 388 T HA 0.329 4.681 4.350 0.002 0.000 0.296 388 T C -0.469 174.393 174.700 0.270 0.000 1.000 388 T CA -0.505 61.669 62.100 0.124 0.000 0.989 388 T CB 0.829 69.691 68.868 -0.011 0.000 1.005 388 T HN 0.139 nan 8.240 nan 0.000 0.442 389 T N 4.269 118.963 114.554 0.233 0.000 2.869 389 T HA 0.399 4.750 4.350 0.002 0.000 0.295 389 T C -0.118 174.641 174.700 0.098 0.000 0.987 389 T CA -0.607 61.590 62.100 0.162 0.000 1.109 389 T CB 0.603 69.499 68.868 0.046 0.000 0.932 389 T HN 0.433 nan 8.240 nan 0.000 0.518 390 E N 1.722 121.978 120.200 0.093 0.000 2.317 390 E HA 0.348 4.699 4.350 0.002 0.000 0.270 390 E C -0.210 176.420 176.600 0.049 0.000 0.885 390 E CA -0.989 55.440 56.400 0.049 0.000 0.760 390 E CB 1.951 31.662 29.700 0.020 0.000 1.227 390 E HN 0.621 nan 8.360 nan 0.000 0.434 391 R N 0.603 121.116 120.500 0.021 0.000 3.188 391 R HA -0.160 4.181 4.340 0.002 0.000 0.247 391 R C -1.073 175.257 176.300 0.051 0.000 0.918 391 R CA 0.033 56.137 56.100 0.005 0.000 0.629 391 R CB -1.451 28.820 30.300 -0.048 0.000 1.087 391 R HN 0.222 nan 8.270 nan 0.000 0.462 392 V N 1.839 121.789 119.914 0.060 0.000 2.385 392 V HA 0.196 4.317 4.120 0.002 0.000 0.269 392 V C 1.318 177.452 176.094 0.068 0.000 1.043 392 V CA 0.647 62.998 62.300 0.084 0.000 0.906 392 V CB 1.484 33.345 31.823 0.064 0.000 0.995 392 V HN 0.548 nan 8.190 nan 0.000 0.467 393 T N 1.772 116.385 114.554 0.099 0.000 3.288 393 T HA 0.378 4.729 4.350 0.002 0.000 0.293 393 T C 0.063 174.783 174.700 0.034 0.000 1.008 393 T CA -0.342 61.793 62.100 0.059 0.000 0.929 393 T CB -0.298 68.618 68.868 0.080 0.000 1.152 393 T HN 0.283 nan 8.240 nan 0.000 0.517 394 L N 3.140 124.386 121.223 0.037 0.000 2.534 394 L HA 0.184 4.525 4.340 0.002 0.000 0.271 394 L C 1.964 178.830 176.870 -0.006 0.000 1.178 394 L CA 0.106 54.951 54.840 0.008 0.000 0.907 394 L CB 0.411 42.481 42.059 0.017 0.000 1.164 394 L HN 0.480 nan 8.230 nan 0.000 0.482 395 T N 0.035 114.580 114.554 -0.015 0.000 3.057 395 T HA 0.157 4.508 4.350 0.002 0.000 0.254 395 T C 0.895 175.596 174.700 0.002 0.000 1.094 395 T CA 0.002 62.095 62.100 -0.012 0.000 1.088 395 T CB 0.309 69.167 68.868 -0.017 0.000 0.934 395 T HN 0.525 nan 8.240 nan 0.000 0.497 396 R N -0.764 119.740 120.500 0.007 0.000 2.905 396 R HA 0.657 4.998 4.340 0.002 0.000 0.260 396 R C -0.995 175.323 176.300 0.031 0.000 1.086 396 R CA -0.976 55.142 56.100 0.030 0.000 0.978 396 R CB 1.173 31.501 30.300 0.046 0.000 1.215 396 R HN 0.109 nan 8.270 nan 0.000 0.480 397 C N 1.757 121.088 119.300 0.052 0.000 2.576 397 C HA 0.227 4.688 4.460 0.002 0.000 0.401 397 C C -0.187 174.841 174.990 0.064 0.000 1.314 397 C CA -0.357 58.650 59.018 -0.018 0.000 1.855 397 C CB -0.980 26.752 27.740 -0.013 0.000 2.537 397 C HN 0.473 nan 8.230 nan 0.000 0.578 398 F N 4.918 124.726 119.950 -0.238 0.000 2.335 398 F HA 0.462 4.990 4.527 0.001 0.000 0.365 398 F C -0.581 175.015 175.800 -0.340 0.000 1.122 398 F CA -1.383 56.508 58.000 -0.180 0.000 1.151 398 F CB -0.359 38.557 39.000 -0.139 0.000 1.282 398 F HN 0.584 nan 8.300 nan 0.000 0.513 399 Y N 5.843 126.061 120.300 -0.138 0.000 2.342 399 Y HA 0.255 4.806 4.550 0.002 0.000 0.334 399 Y C 0.831 176.401 175.900 -0.549 0.000 1.067 399 Y CA -0.866 56.895 58.100 -0.564 0.000 1.128 399 Y CB 1.468 39.354 38.460 -0.957 0.000 1.200 399 Y HN 0.354 nan 8.280 nan 0.000 0.464 400 L N 2.942 123.906 121.223 -0.431 0.000 2.418 400 L HA 0.027 4.368 4.340 0.002 0.000 0.218 400 L C 0.222 177.145 176.870 0.089 0.000 1.125 400 L CA 0.576 55.297 54.840 -0.199 0.000 0.835 400 L CB -1.090 40.829 42.059 -0.233 0.000 0.953 400 L HN 0.754 nan 8.230 nan 0.000 0.454 401 F N 0.674 120.669 119.950 0.076 0.000 2.694 401 F HA -0.183 4.345 4.527 0.002 0.000 0.215 401 F C -1.535 174.367 175.800 0.170 0.000 1.032 401 F CA -0.775 57.280 58.000 0.091 0.000 0.871 401 F CB -1.811 37.199 39.000 0.016 0.000 0.776 401 F HN 0.176 nan 8.300 nan 0.000 0.850 402 P HA 0.256 nan 4.420 nan 0.000 0.267 402 P C 1.030 178.435 177.300 0.174 0.000 1.209 402 P CA 1.377 64.573 63.100 0.160 0.000 0.763 402 P CB 1.333 33.080 31.700 0.078 0.000 0.816 403 G N 1.481 110.334 108.800 0.088 0.000 2.195 403 G HA2 -0.130 3.831 3.960 0.002 0.000 0.224 403 G HA3 -0.130 3.831 3.960 0.002 0.000 0.224 403 G C 0.159 174.900 174.900 -0.264 0.000 0.990 403 G CA -0.333 44.721 45.100 -0.076 0.000 0.639 403 G HN 0.717 nan 8.290 nan 0.000 0.514 404 H N 0.000 119.118 119.070 0.080 0.000 2.539 404 H HA 0.000 4.557 4.556 0.002 0.000 0.296 404 H CA 0.000 56.080 56.048 0.053 0.000 1.023 404 H CB 0.000 29.783 29.762 0.035 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496