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 2fqq_1_B DATA FIRST_RESID 317 DATA SEQUENCE AIKKAHIEKD FIAFCSSTPD NVSWRHPTMG SVFIGRLIEH MQEYAASADV DATA SEQUENCE EEIFRKVRFS FEQPDGRAQM PTTERVTLTR AFYLFPGH 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 0.000 177.583 177.584 -0.002 0.000 1.274 317 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 317 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 318 I N -0.920 119.649 120.570 -0.003 0.000 2.689 318 I HA 0.976 5.147 4.170 0.001 0.000 0.299 318 I C -0.598 175.515 176.117 -0.007 0.000 1.059 318 I CA -1.003 60.294 61.300 -0.005 0.000 1.055 318 I CB 2.136 40.133 38.000 -0.006 0.000 1.243 318 I HN 0.571 nan 8.210 nan 0.000 0.425 319 K N 2.823 123.218 120.400 -0.010 0.000 2.523 319 K HA 0.525 4.845 4.320 0.001 0.000 0.257 319 K C -1.327 175.259 176.600 -0.024 0.000 0.932 319 K CA -0.649 55.630 56.287 -0.014 0.000 0.812 319 K CB 2.008 34.502 32.500 -0.009 0.000 1.326 319 K HN 0.630 nan 8.250 nan 0.000 0.433 320 K N 1.489 121.866 120.400 -0.038 0.000 2.326 320 K HA 0.595 4.916 4.320 0.001 0.000 0.275 320 K C -0.926 175.624 176.600 -0.082 0.000 1.018 320 K CA -0.281 55.966 56.287 -0.066 0.000 0.962 320 K CB 1.216 33.662 32.500 -0.090 0.000 0.953 320 K HN 0.598 nan 8.250 nan 0.000 0.475 321 A N 2.966 125.729 122.820 -0.095 0.000 2.459 321 A HA 0.280 4.601 4.320 0.001 0.000 0.296 321 A C -1.118 176.420 177.584 -0.078 0.000 1.039 321 A CA -0.868 51.127 52.037 -0.070 0.000 0.698 321 A CB 0.632 19.630 19.000 -0.003 0.000 1.261 321 A HN 0.726 nan 8.150 nan 0.000 0.405 322 H N 2.806 121.894 119.070 0.031 0.000 3.001 322 H HA 0.047 4.603 4.556 0.001 0.000 0.334 322 H C 1.537 176.898 175.328 0.055 0.000 1.034 322 H CA 1.466 57.539 56.048 0.041 0.000 1.420 322 H CB 0.906 30.697 29.762 0.048 0.000 1.405 322 H HN 0.742 nan 8.280 nan 0.000 0.593 323 I N 0.075 120.744 120.570 0.165 0.000 2.252 323 I HA -0.023 4.148 4.170 0.001 0.000 0.245 323 I C 0.728 176.949 176.117 0.173 0.000 1.102 323 I CA 1.290 62.666 61.300 0.127 0.000 1.385 323 I CB 0.132 38.180 38.000 0.080 0.000 1.064 323 I HN 0.376 nan 8.210 nan 0.000 0.414 324 E N 2.008 122.319 120.200 0.185 0.000 2.141 324 E HA 0.447 4.797 4.350 0.001 0.000 0.259 324 E C -0.987 175.775 176.600 0.269 0.000 0.883 324 E CA -0.576 55.965 56.400 0.235 0.000 0.744 324 E CB 0.937 30.669 29.700 0.053 0.000 1.150 324 E HN 0.251 nan 8.360 nan 0.000 0.420 325 K N 3.218 123.837 120.400 0.364 0.000 2.551 325 K HA 0.175 4.495 4.320 0.001 0.000 0.269 325 K C -1.287 175.328 176.600 0.024 0.000 0.949 325 K CA -0.513 55.876 56.287 0.171 0.000 0.849 325 K CB 1.211 33.763 32.500 0.088 0.000 1.411 325 K HN 0.491 nan 8.250 nan 0.000 0.432 326 D N 1.579 121.965 120.400 -0.023 0.000 2.746 326 D HA -0.201 4.439 4.640 0.001 0.000 0.236 326 D C -0.874 175.252 176.300 -0.290 0.000 1.129 326 D CA 1.103 55.011 54.000 -0.153 0.000 0.691 326 D CB -1.205 39.467 40.800 -0.213 0.000 1.077 326 D HN 0.179 nan 8.370 nan 0.000 0.432 327 F N 0.228 120.172 119.950 -0.010 0.000 2.492 327 F HA 0.694 5.222 4.527 0.001 0.000 0.327 327 F C 0.597 176.418 175.800 0.034 0.000 1.079 327 F CA -0.914 57.089 58.000 0.006 0.000 0.967 327 F CB 1.869 40.875 39.000 0.009 0.000 1.169 327 F HN -0.030 nan 8.300 nan 0.000 0.472 328 I N 2.066 122.800 120.570 0.274 0.000 2.627 328 I HA 0.651 4.821 4.170 0.001 0.000 0.288 328 I C -1.607 174.648 176.117 0.229 0.000 1.202 328 I CA -0.311 61.133 61.300 0.240 0.000 1.050 328 I CB 1.131 39.290 38.000 0.265 0.000 1.264 328 I HN 0.637 nan 8.210 nan 0.000 0.429 329 A N 6.546 129.464 122.820 0.164 0.000 2.288 329 A HA 0.702 5.023 4.320 0.001 0.000 0.320 329 A C -1.498 176.120 177.584 0.057 0.000 1.217 329 A CA -0.336 51.763 52.037 0.103 0.000 0.840 329 A CB 0.722 19.753 19.000 0.052 0.000 1.179 329 A HN 0.637 nan 8.150 nan 0.000 0.504 330 F N 4.345 124.167 119.950 -0.214 0.000 2.434 330 F HA 0.515 5.042 4.527 0.001 0.000 0.367 330 F C -0.160 175.571 175.800 -0.115 0.000 1.093 330 F CA -1.160 56.610 58.000 -0.385 0.000 1.085 330 F CB 0.961 39.276 39.000 -1.141 0.000 1.322 330 F HN 0.761 nan 8.300 nan 0.000 0.452 331 C N 2.338 121.368 119.300 -0.451 0.000 2.634 331 C HA 0.868 5.328 4.460 0.001 0.000 0.313 331 C C 0.046 174.634 174.990 -0.670 0.000 1.198 331 C CA -0.828 57.917 59.018 -0.454 0.000 1.605 331 C CB 0.756 28.341 27.740 -0.258 0.000 2.196 331 C HN 0.833 nan 8.230 nan 0.000 0.486 332 S N 1.877 117.011 115.700 -0.943 0.000 2.411 332 S HA 0.331 4.801 4.470 0.001 0.000 0.294 332 S C 0.529 174.805 174.600 -0.540 0.000 1.115 332 S CA -0.301 57.340 58.200 -0.931 0.000 1.071 332 S CB 1.036 63.333 63.200 -1.505 0.000 0.967 332 S HN 0.818 nan 8.310 nan 0.000 0.488 333 S N 2.431 117.902 115.700 -0.382 0.000 2.446 333 S HA 0.012 4.483 4.470 0.001 0.000 0.225 333 S C 1.148 175.610 174.600 -0.229 0.000 1.016 333 S CA 0.550 58.596 58.200 -0.257 0.000 0.943 333 S CB -0.347 62.738 63.200 -0.191 0.000 0.786 333 S HN 0.980 nan 8.310 nan 0.000 0.508 334 T N 2.697 117.094 114.554 -0.260 0.000 2.930 334 T HA 0.278 4.628 4.350 0.001 0.000 0.306 334 T C -2.648 171.927 174.700 -0.208 0.000 1.045 334 T CA -1.621 60.351 62.100 -0.213 0.000 1.134 334 T CB 0.281 69.015 68.868 -0.224 0.000 0.961 334 T HN 0.011 nan 8.240 nan 0.000 0.545 335 P HA 0.223 nan 4.420 nan 0.000 0.271 335 P C -0.640 176.598 177.300 -0.104 0.000 1.216 335 P CA -0.044 62.987 63.100 -0.114 0.000 0.776 335 P CB 0.531 32.185 31.700 -0.076 0.000 0.881 336 D N 2.505 122.853 120.400 -0.086 0.000 2.749 336 D HA 0.054 4.694 4.640 0.001 0.000 0.338 336 D C -0.199 176.095 176.300 -0.010 0.000 1.236 336 D CA -0.370 53.602 54.000 -0.046 0.000 0.845 336 D CB -0.037 40.733 40.800 -0.050 0.000 1.080 336 D HN 0.331 nan 8.370 nan 0.000 0.497 337 N N -0.228 118.471 118.700 -0.002 0.000 2.444 337 N HA 0.013 4.754 4.740 0.001 0.000 0.255 337 N C 0.210 175.746 175.510 0.043 0.000 1.255 337 N CA -0.417 52.644 53.050 0.018 0.000 0.933 337 N CB 1.565 40.062 38.487 0.017 0.000 1.143 337 N HN -0.051 nan 8.380 nan 0.000 0.453 338 V N 0.580 120.527 119.914 0.054 0.000 2.637 338 V HA 0.042 4.163 4.120 0.001 0.000 0.296 338 V C 0.613 176.767 176.094 0.100 0.000 1.046 338 V CA -0.129 62.213 62.300 0.071 0.000 1.066 338 V CB 0.757 32.619 31.823 0.064 0.000 0.968 338 V HN 0.884 nan 8.190 nan 0.000 0.483 339 S N 6.866 122.630 115.700 0.108 0.000 2.584 339 S HA 0.131 4.601 4.470 0.001 0.000 0.273 339 S C 0.588 175.293 174.600 0.175 0.000 1.311 339 S CA -0.265 58.022 58.200 0.145 0.000 1.034 339 S CB 0.589 63.874 63.200 0.142 0.000 0.939 339 S HN 0.981 nan 8.310 nan 0.000 0.513 340 W N 5.627 126.938 121.300 0.018 0.000 2.379 340 W HA -0.025 4.636 4.660 0.001 0.000 0.307 340 W C 0.858 177.361 176.519 -0.027 0.000 1.200 340 W CA 0.593 57.937 57.345 -0.002 0.000 1.297 340 W CB -0.026 29.430 29.460 -0.007 0.000 1.140 340 W HN 0.661 nan 8.180 nan 0.000 0.507 341 R N 1.255 121.760 120.500 0.010 0.000 2.340 341 R HA 0.041 4.381 4.340 0.001 0.000 0.300 341 R C -0.997 175.212 176.300 -0.151 0.000 1.069 341 R CA -0.090 55.880 56.100 -0.218 0.000 0.984 341 R CB -0.596 29.619 30.300 -0.143 0.000 1.003 341 R HN 0.355 nan 8.270 nan 0.000 0.459 342 H N 0.946 119.963 119.070 -0.088 0.000 2.905 342 H HA -0.070 4.486 4.556 0.001 0.000 0.331 342 H C -1.991 173.304 175.328 -0.056 0.000 1.078 342 H CA 0.422 56.434 56.048 -0.060 0.000 1.084 342 H CB -0.974 28.777 29.762 -0.019 0.000 1.617 342 H HN 0.635 nan 8.280 nan 0.000 0.383 343 P HA -0.110 nan 4.420 nan 0.000 0.222 343 P C 1.232 178.539 177.300 0.011 0.000 1.153 343 P CA 1.717 64.799 63.100 -0.030 0.000 0.798 343 P CB 0.344 31.980 31.700 -0.107 0.000 0.796 344 T N -4.528 110.038 114.554 0.020 0.000 3.163 344 T HA 0.225 4.575 4.350 0.001 0.000 0.252 344 T C 0.798 175.522 174.700 0.039 0.000 1.056 344 T CA -0.370 61.745 62.100 0.025 0.000 0.947 344 T CB -0.657 68.219 68.868 0.014 0.000 1.016 344 T HN -0.031 nan 8.240 nan 0.000 0.554 345 M N 2.522 122.157 119.600 0.058 0.000 2.245 345 M HA 0.408 4.888 4.480 0.001 0.000 0.344 345 M C 0.741 177.069 176.300 0.047 0.000 1.170 345 M CA -0.085 55.243 55.300 0.048 0.000 1.135 345 M CB 0.389 33.024 32.600 0.058 0.000 1.574 345 M HN 0.395 nan 8.290 nan 0.000 0.452 346 G N 2.682 111.506 108.800 0.040 0.000 2.569 346 G HA2 0.137 4.098 3.960 0.001 0.000 0.249 346 G HA3 0.137 4.098 3.960 0.001 0.000 0.249 346 G C -0.471 174.473 174.900 0.072 0.000 1.216 346 G CA -0.548 44.583 45.100 0.052 0.000 0.845 346 G HN 0.789 nan 8.290 nan 0.000 0.568 347 S N -0.619 115.136 115.700 0.092 0.000 2.549 347 S HA 0.012 4.483 4.470 0.001 0.000 0.283 347 S C 1.429 176.121 174.600 0.154 0.000 1.320 347 S CA -0.317 57.959 58.200 0.127 0.000 1.058 347 S CB 1.327 64.622 63.200 0.159 0.000 0.882 347 S HN 0.690 nan 8.310 nan 0.000 0.498 348 V N 6.266 126.292 119.914 0.187 0.000 2.548 348 V HA 0.011 4.132 4.120 0.001 0.000 0.249 348 V C 1.574 177.898 176.094 0.382 0.000 1.055 348 V CA 2.054 64.508 62.300 0.258 0.000 1.065 348 V CB -0.839 31.146 31.823 0.271 0.000 0.681 348 V HN 0.949 nan 8.190 nan 0.000 0.462 349 F N 0.463 120.510 119.950 0.162 0.000 2.128 349 F HA -0.076 4.451 4.527 0.001 0.000 0.295 349 F C 2.020 177.946 175.800 0.209 0.000 1.100 349 F CA 1.907 59.996 58.000 0.147 0.000 1.260 349 F CB -0.231 38.750 39.000 -0.031 0.000 1.009 349 F HN 0.108 nan 8.300 nan 0.000 0.476 350 I N 0.946 121.505 120.570 -0.018 0.000 2.252 350 I HA -0.144 4.026 4.170 0.001 0.000 0.245 350 I C 2.806 178.915 176.117 -0.012 0.000 1.102 350 I CA 1.468 62.709 61.300 -0.099 0.000 1.385 350 I CB -2.295 35.736 38.000 0.053 0.000 1.064 350 I HN 0.323 nan 8.210 nan 0.000 0.414 351 G N 0.657 109.497 108.800 0.067 0.000 2.421 351 G HA2 -0.307 3.654 3.960 0.001 0.000 0.216 351 G HA3 -0.307 3.654 3.960 0.001 0.000 0.216 351 G C 1.902 176.860 174.900 0.096 0.000 1.171 351 G CA 0.860 46.006 45.100 0.077 0.000 0.775 351 G HN 0.226 nan 8.290 nan 0.000 0.543 352 R N -0.236 120.357 120.500 0.155 0.000 2.115 352 R HA 0.082 4.423 4.340 0.001 0.000 0.230 352 R C 2.374 178.838 176.300 0.273 0.000 1.111 352 R CA 0.864 57.088 56.100 0.205 0.000 0.976 352 R CB -0.652 29.776 30.300 0.214 0.000 0.870 352 R HN 0.363 nan 8.270 nan 0.000 0.445 353 L N 0.196 121.504 121.223 0.143 0.000 2.017 353 L HA -0.053 4.288 4.340 0.001 0.000 0.208 353 L C 1.838 178.786 176.870 0.130 0.000 1.073 353 L CA 1.781 56.689 54.840 0.113 0.000 0.745 353 L CB -0.390 41.651 42.059 -0.031 0.000 0.894 353 L HN 0.251 nan 8.230 nan 0.000 0.432 354 I N -0.469 120.152 120.570 0.085 0.000 2.226 354 I HA -0.285 3.886 4.170 0.001 0.000 0.245 354 I C 2.399 178.555 176.117 0.065 0.000 1.100 354 I CA 1.445 62.785 61.300 0.066 0.000 1.374 354 I CB -0.451 37.574 38.000 0.043 0.000 1.057 354 I HN 0.337 nan 8.210 nan 0.000 0.413 355 E N -0.007 120.234 120.200 0.069 0.000 2.085 355 E HA -0.267 4.083 4.350 0.001 0.000 0.194 355 E C 2.090 178.674 176.600 -0.026 0.000 0.994 355 E CA 1.620 58.018 56.400 -0.003 0.000 0.801 355 E CB -0.177 29.500 29.700 -0.038 0.000 0.743 355 E HN 0.603 nan 8.360 nan 0.000 0.453 356 H N -0.821 118.308 119.070 0.098 0.000 2.436 356 H HA 0.058 4.615 4.556 0.001 0.000 0.294 356 H C 1.807 177.226 175.328 0.152 0.000 1.048 356 H CA 0.875 57.054 56.048 0.218 0.000 1.353 356 H CB 0.162 30.014 29.762 0.150 0.000 1.414 356 H HN 0.058 nan 8.280 nan 0.000 0.536 357 M N 0.296 119.992 119.600 0.161 0.000 2.374 357 M HA -0.123 4.358 4.480 0.001 0.000 0.264 357 M C 1.430 177.741 176.300 0.017 0.000 1.067 357 M CA 1.431 56.767 55.300 0.060 0.000 1.103 357 M CB -0.292 32.335 32.600 0.044 0.000 1.402 357 M HN 0.440 nan 8.290 nan 0.000 0.444 358 Q N -0.766 119.033 119.800 -0.002 0.000 2.165 358 Q HA -0.100 4.241 4.340 0.001 0.000 0.197 358 Q C 1.855 177.790 176.000 -0.108 0.000 0.952 358 Q CA 0.978 56.752 55.803 -0.048 0.000 0.848 358 Q CB 0.166 28.873 28.738 -0.052 0.000 0.931 358 Q HN 0.515 nan 8.270 nan 0.000 0.470 359 E N -0.443 119.641 120.200 -0.192 0.000 2.140 359 E HA -0.075 4.276 4.350 0.001 0.000 0.191 359 E C 0.343 176.668 176.600 -0.458 0.000 0.973 359 E CA 0.478 56.639 56.400 -0.400 0.000 0.829 359 E CB 0.389 29.698 29.700 -0.651 0.000 0.781 359 E HN 0.333 nan 8.360 nan 0.000 0.466 360 Y N -0.918 119.346 120.300 -0.060 0.000 2.571 360 Y HA 0.382 4.932 4.550 0.001 0.000 0.275 360 Y C 1.341 177.181 175.900 -0.100 0.000 1.179 360 Y CA 0.124 58.184 58.100 -0.067 0.000 1.242 360 Y CB 0.453 38.886 38.460 -0.045 0.000 1.126 360 Y HN 0.098 nan 8.280 nan 0.000 0.524 361 A N 0.343 123.155 122.820 -0.013 0.000 1.970 361 A HA 0.188 4.508 4.320 0.001 0.000 0.216 361 A C 1.988 179.514 177.584 -0.096 0.000 1.170 361 A CA 1.224 53.219 52.037 -0.070 0.000 0.645 361 A CB -0.428 18.535 19.000 -0.062 0.000 0.816 361 A HN 0.303 nan 8.150 nan 0.000 0.447 362 A N -0.312 122.464 122.820 -0.073 0.000 2.577 362 A HA 0.484 4.805 4.320 0.001 0.000 0.280 362 A C 1.266 178.801 177.584 -0.082 0.000 1.331 362 A CA 0.855 52.838 52.037 -0.090 0.000 0.935 362 A CB -0.412 18.563 19.000 -0.043 0.000 1.082 362 A HN 0.880 nan 8.150 nan 0.000 0.525 363 S N -2.664 113.017 115.700 -0.032 0.000 2.699 363 S HA 0.594 5.064 4.470 0.001 0.000 0.277 363 S C 0.481 175.148 174.600 0.111 0.000 1.062 363 S CA 0.611 58.823 58.200 0.019 0.000 1.116 363 S CB -0.134 63.096 63.200 0.051 0.000 0.977 363 S HN 1.293 nan 8.310 nan 0.000 0.498 364 A N 1.983 124.851 122.820 0.081 0.000 2.454 364 A HA 0.722 5.042 4.320 0.001 0.000 0.302 364 A C -1.184 176.188 177.584 -0.353 0.000 1.079 364 A CA -0.474 51.544 52.037 -0.031 0.000 0.731 364 A CB 1.026 19.974 19.000 -0.087 0.000 1.299 364 A HN 0.478 nan 8.150 nan 0.000 0.413 365 D N 0.121 120.056 120.400 -0.775 0.000 2.344 365 D HA 0.301 4.942 4.640 0.001 0.000 0.244 365 D C 1.338 177.288 176.300 -0.582 0.000 1.134 365 D CA 0.012 53.440 54.000 -0.953 0.000 0.930 365 D CB 0.677 40.838 40.800 -1.065 0.000 1.175 365 D HN 0.653 nan 8.370 nan 0.000 0.437 366 V N -1.047 118.543 119.914 -0.540 0.000 2.392 366 V HA -0.266 3.855 4.120 0.001 0.000 0.249 366 V C 1.993 177.568 176.094 -0.864 0.000 1.059 366 V CA 1.998 63.899 62.300 -0.665 0.000 1.051 366 V CB -1.145 30.427 31.823 -0.418 0.000 0.658 366 V HN 0.766 nan 8.190 nan 0.000 0.455 367 E N -0.159 119.791 120.200 -0.415 0.000 2.150 367 E HA -0.234 4.116 4.350 0.001 0.000 0.193 367 E C 2.334 178.826 176.600 -0.180 0.000 0.985 367 E CA 1.184 57.483 56.400 -0.169 0.000 0.814 367 E CB -0.087 29.590 29.700 -0.038 0.000 0.752 367 E HN 0.696 nan 8.360 nan 0.000 0.466 368 E N 0.334 120.375 120.200 -0.265 0.000 2.216 368 E HA -0.087 4.263 4.350 0.001 0.000 0.192 368 E C 2.040 178.481 176.600 -0.266 0.000 0.988 368 E CA 0.308 56.575 56.400 -0.222 0.000 0.834 368 E CB 0.078 29.643 29.700 -0.225 0.000 0.772 368 E HN 0.374 nan 8.360 nan 0.000 0.479 369 I N 0.329 120.668 120.570 -0.384 0.000 2.252 369 I HA -0.251 3.919 4.170 0.001 0.000 0.245 369 I C 1.941 177.861 176.117 -0.328 0.000 1.102 369 I CA 0.760 61.834 61.300 -0.378 0.000 1.385 369 I CB -0.287 37.452 38.000 -0.436 0.000 1.064 369 I HN 0.016 nan 8.210 nan 0.000 0.414 370 F N 0.783 120.529 119.950 -0.341 0.000 2.216 370 F HA -0.158 4.369 4.527 0.001 0.000 0.300 370 F C 2.599 178.310 175.800 -0.148 0.000 1.085 370 F CA 1.120 58.841 58.000 -0.464 0.000 1.326 370 F CB -0.976 37.706 39.000 -0.530 0.000 1.027 370 F HN 0.003 nan 8.300 nan 0.000 0.497 371 R N 0.839 121.372 120.500 0.055 0.000 2.092 371 R HA -0.128 4.213 4.340 0.001 0.000 0.231 371 R C 2.058 178.372 176.300 0.023 0.000 1.119 371 R CA 1.236 57.370 56.100 0.057 0.000 0.970 371 R CB -0.095 30.203 30.300 -0.004 0.000 0.864 371 R HN 0.204 nan 8.270 nan 0.000 0.440 372 K N -0.221 120.114 120.400 -0.109 0.000 2.148 372 K HA -0.058 4.262 4.320 0.001 0.000 0.204 372 K C 1.926 178.363 176.600 -0.271 0.000 1.050 372 K CA 1.150 57.344 56.287 -0.154 0.000 0.942 372 K CB 0.132 32.444 32.500 -0.314 0.000 0.724 372 K HN 0.043 nan 8.250 nan 0.000 0.446 373 V N 1.094 120.794 119.914 -0.358 0.000 2.358 373 V HA -0.198 3.922 4.120 0.001 0.000 0.246 373 V C 2.203 178.395 176.094 0.164 0.000 1.047 373 V CA 1.535 63.663 62.300 -0.286 0.000 1.035 373 V CB -0.415 31.431 31.823 0.039 0.000 0.658 373 V HN 0.257 nan 8.190 nan 0.000 0.452 374 R N -1.117 119.531 120.500 0.247 0.000 2.092 374 R HA -0.121 4.220 4.340 0.001 0.000 0.231 374 R C 2.217 178.667 176.300 0.251 0.000 1.119 374 R CA 1.701 57.979 56.100 0.296 0.000 0.970 374 R CB -0.337 30.117 30.300 0.257 0.000 0.864 374 R HN 0.554 nan 8.270 nan 0.000 0.440 375 F N 1.074 121.055 119.950 0.052 0.000 2.259 375 F HA -0.173 4.354 4.527 0.001 0.000 0.298 375 F C 2.383 178.201 175.800 0.030 0.000 1.088 375 F CA 1.452 59.471 58.000 0.031 0.000 1.358 375 F CB 0.037 39.032 39.000 -0.008 0.000 1.040 375 F HN -0.015 nan 8.300 nan 0.000 0.505 376 S N -0.831 114.882 115.700 0.021 0.000 2.453 376 S HA -0.131 4.340 4.470 0.001 0.000 0.231 376 S C 1.368 175.836 174.600 -0.220 0.000 1.005 376 S CA 0.565 58.696 58.200 -0.115 0.000 0.949 376 S CB -0.948 62.226 63.200 -0.043 0.000 0.774 376 S HN 0.279 nan 8.310 nan 0.000 0.510 377 F N 1.951 121.902 119.950 0.002 0.000 2.660 377 F HA 0.442 4.969 4.527 0.001 0.000 0.302 377 F C 1.948 177.728 175.800 -0.034 0.000 1.103 377 F CA -0.948 57.057 58.000 0.009 0.000 1.340 377 F CB -0.222 38.812 39.000 0.056 0.000 1.048 377 F HN 0.289 nan 8.300 nan 0.000 0.551 378 E N 0.256 120.471 120.200 0.026 0.000 2.110 378 E HA -0.148 4.203 4.350 0.001 0.000 0.193 378 E C 0.419 177.008 176.600 -0.017 0.000 0.988 378 E CA 0.862 57.239 56.400 -0.037 0.000 0.804 378 E CB 0.181 29.752 29.700 -0.215 0.000 0.745 378 E HN 0.387 nan 8.360 nan 0.000 0.458 379 Q N 1.370 121.153 119.800 -0.029 0.000 2.347 379 Q HA 0.299 4.640 4.340 0.001 0.000 0.262 379 Q C -2.431 173.594 176.000 0.041 0.000 0.980 379 Q CA -2.202 53.597 55.803 -0.007 0.000 0.867 379 Q CB 1.794 30.511 28.738 -0.036 0.000 1.242 379 Q HN 0.087 nan 8.270 nan 0.000 0.453 380 P HA 0.078 nan 4.420 nan 0.000 0.281 380 P C -0.827 176.505 177.300 0.053 0.000 1.252 380 P CA -0.102 63.041 63.100 0.071 0.000 0.778 380 P CB 1.035 32.764 31.700 0.049 0.000 0.895 381 D N 0.565 121.005 120.400 0.066 0.000 2.272 381 D HA 0.115 4.756 4.640 0.001 0.000 0.308 381 D C 1.328 177.662 176.300 0.057 0.000 1.104 381 D CA 0.065 54.095 54.000 0.049 0.000 0.939 381 D CB -0.543 40.280 40.800 0.037 0.000 1.733 381 D HN 0.358 nan 8.370 nan 0.000 0.517 382 G N 0.090 108.938 108.800 0.079 0.000 2.992 382 G HA2 0.260 4.220 3.960 0.001 0.000 0.201 382 G HA3 0.260 4.220 3.960 0.001 0.000 0.201 382 G C -0.066 174.886 174.900 0.086 0.000 2.057 382 G CA -0.636 44.513 45.100 0.082 0.000 0.800 382 G HN -0.011 nan 8.290 nan 0.000 0.700 383 R N 1.043 121.608 120.500 0.109 0.000 2.347 383 R HA 0.448 4.789 4.340 0.001 0.000 0.304 383 R C -0.264 176.078 176.300 0.071 0.000 1.072 383 R CA -0.159 55.991 56.100 0.083 0.000 0.980 383 R CB 1.155 31.508 30.300 0.087 0.000 0.986 383 R HN 0.382 nan 8.270 nan 0.000 0.448 384 A N 4.518 127.348 122.820 0.016 0.000 2.410 384 A HA 0.088 4.408 4.320 0.001 0.000 0.292 384 A C -0.215 177.299 177.584 -0.117 0.000 1.232 384 A CA -0.072 51.955 52.037 -0.018 0.000 0.893 384 A CB 0.307 19.295 19.000 -0.020 0.000 1.131 384 A HN 0.534 nan 8.150 nan 0.000 0.530 385 Q N 1.549 121.214 119.800 -0.224 0.000 2.347 385 Q HA 0.615 4.955 4.340 0.001 0.000 0.271 385 Q C -1.429 174.286 176.000 -0.475 0.000 1.064 385 Q CA -0.542 54.956 55.803 -0.508 0.000 0.800 385 Q CB 2.172 30.306 28.738 -1.006 0.000 1.304 385 Q HN 0.742 nan 8.270 nan 0.000 0.438 386 M N 4.185 123.580 119.600 -0.342 0.000 2.197 386 M HA 0.309 4.790 4.480 0.001 0.000 0.226 386 M C -2.746 173.438 176.300 -0.193 0.000 0.970 386 M CA -1.470 53.723 55.300 -0.179 0.000 1.036 386 M CB 1.395 33.946 32.600 -0.081 0.000 2.437 386 M HN 0.147 nan 8.290 nan 0.000 0.432 387 P HA 0.432 nan 4.420 nan 0.000 0.275 387 P C -0.990 176.208 177.300 -0.169 0.000 1.228 387 P CA -0.071 62.846 63.100 -0.305 0.000 0.786 387 P CB 0.651 32.124 31.700 -0.379 0.000 0.927 388 T N -1.721 112.695 114.554 -0.230 0.000 2.807 388 T HA 0.398 4.748 4.350 0.001 0.000 0.279 388 T C -0.071 174.592 174.700 -0.062 0.000 0.993 388 T CA -0.642 61.403 62.100 -0.093 0.000 0.970 388 T CB 0.308 69.121 68.868 -0.091 0.000 0.950 388 T HN 0.214 nan 8.240 nan 0.000 0.441 389 T N 3.852 118.451 114.554 0.076 0.000 2.749 389 T HA 0.396 4.746 4.350 0.001 0.000 0.295 389 T C -0.079 174.659 174.700 0.063 0.000 0.936 389 T CA -0.422 61.751 62.100 0.121 0.000 1.060 389 T CB 0.523 69.524 68.868 0.221 0.000 0.904 389 T HN 0.692 nan 8.240 nan 0.000 0.500 390 E N 1.220 121.444 120.200 0.040 0.000 2.299 390 E HA 0.488 4.839 4.350 0.001 0.000 0.265 390 E C -0.197 176.425 176.600 0.037 0.000 0.911 390 E CA -1.135 55.277 56.400 0.019 0.000 0.789 390 E CB 1.204 30.891 29.700 -0.021 0.000 1.246 390 E HN 0.415 nan 8.360 nan 0.000 0.427 391 R N 0.285 120.796 120.500 0.019 0.000 3.225 391 R HA -0.165 4.175 4.340 0.001 0.000 0.245 391 R C -0.856 175.488 176.300 0.073 0.000 0.928 391 R CA -0.028 56.084 56.100 0.019 0.000 0.632 391 R CB -1.612 28.668 30.300 -0.034 0.000 1.038 391 R HN 0.198 nan 8.270 nan 0.000 0.461 392 V N 1.190 121.152 119.914 0.080 0.000 2.446 392 V HA 0.025 4.146 4.120 0.001 0.000 0.276 392 V C 1.317 177.464 176.094 0.087 0.000 1.030 392 V CA 0.947 63.309 62.300 0.103 0.000 1.033 392 V CB 1.381 33.260 31.823 0.093 0.000 0.993 392 V HN 0.391 nan 8.190 nan 0.000 0.477 393 T N 4.301 118.926 114.554 0.117 0.000 3.231 393 T HA 0.358 4.709 4.350 0.001 0.000 0.292 393 T C 0.154 174.889 174.700 0.057 0.000 1.001 393 T CA -0.299 61.858 62.100 0.094 0.000 0.920 393 T CB -0.096 68.876 68.868 0.174 0.000 1.140 393 T HN 0.329 nan 8.240 nan 0.000 0.525 394 L N 3.185 124.439 121.223 0.053 0.000 2.369 394 L HA 0.233 4.573 4.340 0.001 0.000 0.279 394 L C 2.081 178.963 176.870 0.019 0.000 1.108 394 L CA -0.328 54.528 54.840 0.026 0.000 0.852 394 L CB 0.648 42.731 42.059 0.041 0.000 1.169 394 L HN 0.321 nan 8.230 nan 0.000 0.452 395 T N 0.290 114.848 114.554 0.008 0.000 2.857 395 T HA 0.007 4.357 4.350 0.001 0.000 0.266 395 T C 1.057 175.774 174.700 0.028 0.000 1.048 395 T CA 0.528 62.634 62.100 0.010 0.000 1.139 395 T CB 0.100 68.971 68.868 0.005 0.000 0.874 395 T HN 0.497 nan 8.240 nan 0.000 0.455 396 R N 0.518 121.042 120.500 0.041 0.000 2.893 396 R HA 0.780 5.120 4.340 0.001 0.000 0.245 396 R C -0.765 175.578 176.300 0.071 0.000 1.192 396 R CA -0.861 55.278 56.100 0.064 0.000 1.077 396 R CB 1.058 31.410 30.300 0.086 0.000 1.253 396 R HN 0.245 nan 8.270 nan 0.000 0.505 397 A N 1.236 124.108 122.820 0.086 0.000 2.289 397 A HA 0.359 4.680 4.320 0.001 0.000 0.298 397 A C -1.099 176.540 177.584 0.092 0.000 1.208 397 A CA -0.262 51.793 52.037 0.029 0.000 0.845 397 A CB 0.061 19.054 19.000 -0.012 0.000 1.125 397 A HN 0.559 nan 8.150 nan 0.000 0.517 398 F N 4.307 124.169 119.950 -0.148 0.000 2.335 398 F HA 0.541 5.069 4.527 0.001 0.000 0.365 398 F C -1.073 174.597 175.800 -0.217 0.000 1.122 398 F CA -1.161 56.784 58.000 -0.090 0.000 1.151 398 F CB -0.123 38.837 39.000 -0.066 0.000 1.282 398 F HN 0.523 nan 8.300 nan 0.000 0.513 399 Y N 5.997 126.023 120.300 -0.457 0.000 2.308 399 Y HA 0.165 4.715 4.550 0.001 0.000 0.329 399 Y C 0.990 176.363 175.900 -0.878 0.000 1.111 399 Y CA -0.576 57.114 58.100 -0.684 0.000 1.179 399 Y CB 1.170 39.197 38.460 -0.723 0.000 1.201 399 Y HN 0.489 nan 8.280 nan 0.000 0.483 400 L N 2.692 123.520 121.223 -0.658 0.000 2.072 400 L HA -0.006 4.334 4.340 0.001 0.000 0.205 400 L C 0.016 176.875 176.870 -0.017 0.000 1.079 400 L CA 1.239 55.815 54.840 -0.440 0.000 0.752 400 L CB -0.776 41.113 42.059 -0.284 0.000 0.906 400 L HN 0.814 nan 8.230 nan 0.000 0.436 401 F N -0.298 119.611 119.950 -0.069 0.000 2.267 401 F HA -0.153 4.374 4.527 0.001 0.000 0.352 401 F C -1.938 173.930 175.800 0.112 0.000 1.111 401 F CA -0.820 57.192 58.000 0.020 0.000 1.207 401 F CB -1.716 37.277 39.000 -0.011 0.000 1.743 401 F HN 0.160 nan 8.300 nan 0.000 0.776 402 P HA 0.399 nan 4.420 nan 0.000 0.276 402 P C 0.753 178.131 177.300 0.129 0.000 1.243 402 P CA 1.025 64.207 63.100 0.138 0.000 0.768 402 P CB 1.206 32.941 31.700 0.058 0.000 0.856 403 G N 1.308 110.124 108.800 0.027 0.000 2.182 403 G HA2 -0.206 3.754 3.960 0.001 0.000 0.248 403 G HA3 -0.206 3.754 3.960 0.001 0.000 0.248 403 G C -0.142 174.551 174.900 -0.345 0.000 1.042 403 G CA -0.016 45.002 45.100 -0.137 0.000 0.775 403 G HN 0.684 nan 8.290 nan 0.000 0.501 404 H N 0.000 119.103 119.070 0.055 0.000 2.539 404 H HA 0.000 4.557 4.556 0.001 0.000 0.296 404 H CA 0.000 56.061 56.048 0.021 0.000 1.023 404 H CB 0.000 29.772 29.762 0.017 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496