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 2w81_1_A DATA FIRST_RESID 325 DATA SEQUENCE cDYPDIKHGG LYHENMRRPY FPVAVGKYYS YYcDEHFETP SGSYWDHIHc DATA SEQUENCE TQDGWSPAVP cLRKcYFPYL ENGYNQNHGR KFVQGKSIDV AcHXXYALXK DATA SEQUENCE AQXTVTcMEN GWSPTPRcI 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 325 c HA 0.000 nan 4.570 nan 0.000 0.325 325 c C 0.000 174.270 174.090 0.301 0.000 1.270 325 c CA 0.000 56.262 56.329 -0.112 0.000 1.963 325 c CB 0.000 42.078 42.510 -0.719 0.000 2.134 326 D N 0.205 120.804 120.400 0.332 0.000 2.411 326 D HA 0.237 4.878 4.640 0.001 0.000 0.251 326 D C -0.109 176.401 176.300 0.350 0.000 1.201 326 D CA -0.184 54.045 54.000 0.382 0.000 0.996 326 D CB 0.330 41.259 40.800 0.216 0.000 1.101 326 D HN 0.595 nan 8.370 nan 0.000 0.504 327 Y N 1.919 122.078 120.300 -0.235 0.000 2.802 327 Y HA 0.063 4.614 4.550 0.001 0.000 0.333 327 Y C -1.786 173.823 175.900 -0.485 0.000 1.244 327 Y CA -1.263 56.260 58.100 -0.962 0.000 1.558 327 Y CB 0.076 38.054 38.460 -0.803 0.000 1.233 327 Y HN 0.076 nan 8.280 nan 0.000 0.547 328 P HA -0.037 nan 4.420 nan 0.000 0.267 328 P C -0.819 176.051 177.300 -0.717 0.000 1.209 328 P CA 0.121 62.573 63.100 -1.080 0.000 0.763 328 P CB 0.600 31.212 31.700 -1.814 0.000 0.816 329 D N 3.694 123.861 120.400 -0.390 0.000 2.264 329 D HA 0.204 4.845 4.640 0.001 0.000 0.250 329 D C -0.786 175.307 176.300 -0.346 0.000 1.113 329 D CA -0.374 53.472 54.000 -0.257 0.000 0.871 329 D CB 0.827 41.536 40.800 -0.150 0.000 1.167 329 D HN 0.270 nan 8.370 nan 0.000 0.447 330 I N 3.170 123.532 120.570 -0.347 0.000 2.466 330 I HA 0.075 4.246 4.170 0.001 0.000 0.279 330 I C 0.011 175.930 176.117 -0.330 0.000 1.033 330 I CA -0.993 60.081 61.300 -0.376 0.000 1.123 330 I CB 1.433 39.149 38.000 -0.473 0.000 1.237 330 I HN 0.092 nan 8.210 nan 0.000 0.460 331 K N 5.971 126.182 120.400 -0.315 0.000 2.436 331 K HA 0.063 4.383 4.320 0.001 0.000 0.282 331 K C 0.437 176.741 176.600 -0.493 0.000 1.044 331 K CA 0.300 56.313 56.287 -0.457 0.000 1.028 331 K CB -0.049 32.212 32.500 -0.398 0.000 0.919 331 K HN 0.581 nan 8.250 nan 0.000 0.474 332 H N -0.767 118.074 119.070 -0.382 0.000 2.903 332 H HA -0.174 4.383 4.556 0.001 0.000 0.285 332 H C 0.715 175.803 175.328 -0.400 0.000 1.231 332 H CA 1.091 56.765 56.048 -0.623 0.000 1.135 332 H CB -1.608 27.291 29.762 -1.439 0.000 1.328 332 H HN 0.892 nan 8.280 nan 0.000 0.388 333 G N -1.886 106.764 108.800 -0.250 0.000 2.450 333 G HA2 0.638 4.598 3.960 0.001 0.000 0.273 333 G HA3 0.638 4.598 3.960 0.001 0.000 0.273 333 G C -0.345 174.185 174.900 -0.617 0.000 1.221 333 G CA 0.180 45.064 45.100 -0.359 0.000 0.900 333 G HN 0.887 nan 8.290 nan 0.000 0.483 334 G N -1.543 106.643 108.800 -1.023 0.000 2.328 334 G HA2 0.540 4.500 3.960 0.001 0.000 0.295 334 G HA3 0.540 4.500 3.960 0.001 0.000 0.295 334 G C -1.476 172.978 174.900 -0.744 0.000 1.413 334 G CA -0.802 43.813 45.100 -0.807 0.000 0.817 334 G HN 0.704 nan 8.290 nan 0.000 0.546 335 L N 0.065 121.073 121.223 -0.358 0.000 2.399 335 L HA 0.465 4.806 4.340 0.001 0.000 0.266 335 L C -0.207 176.630 176.870 -0.055 0.000 1.114 335 L CA -0.873 53.858 54.840 -0.182 0.000 0.804 335 L CB 1.003 42.964 42.059 -0.164 0.000 1.146 335 L HN 0.532 nan 8.230 nan 0.000 0.451 336 Y N 1.179 121.497 120.300 0.031 0.000 2.301 336 Y HA 0.141 4.692 4.550 0.001 0.000 0.328 336 Y C 0.707 176.445 175.900 -0.271 0.000 1.242 336 Y CA -0.378 57.572 58.100 -0.251 0.000 1.323 336 Y CB 0.290 38.392 38.460 -0.597 0.000 1.266 336 Y HN 0.505 nan 8.280 nan 0.000 0.527 337 H N 0.823 120.087 119.070 0.323 0.000 2.713 337 H HA -0.249 4.308 4.556 0.001 0.000 0.311 337 H C 1.585 177.031 175.328 0.196 0.000 1.175 337 H CA 0.931 57.104 56.048 0.208 0.000 1.143 337 H CB -1.503 28.369 29.762 0.183 0.000 1.434 337 H HN 0.937 nan 8.280 nan 0.000 0.418 338 E N 1.970 122.304 120.200 0.224 0.000 2.086 338 E HA -0.287 4.064 4.350 0.001 0.000 0.200 338 E C 1.694 178.393 176.600 0.165 0.000 1.012 338 E CA 2.239 58.764 56.400 0.209 0.000 0.812 338 E CB 0.034 29.822 29.700 0.148 0.000 0.743 338 E HN 0.689 nan 8.360 nan 0.000 0.453 339 N N -0.188 118.588 118.700 0.127 0.000 2.463 339 N HA -0.092 4.649 4.740 0.001 0.000 0.181 339 N C 1.638 177.229 175.510 0.133 0.000 1.078 339 N CA 0.913 54.013 53.050 0.085 0.000 0.902 339 N CB -0.302 38.210 38.487 0.042 0.000 0.970 339 N HN 0.256 nan 8.380 nan 0.000 0.451 340 M N -0.377 119.336 119.600 0.188 0.000 2.349 340 M HA 0.134 4.615 4.480 0.001 0.000 0.266 340 M C 1.863 178.335 176.300 0.288 0.000 1.076 340 M CA 1.093 56.518 55.300 0.207 0.000 1.126 340 M CB 0.202 32.911 32.600 0.182 0.000 1.392 340 M HN 0.092 nan 8.290 nan 0.000 0.440 341 R N -1.262 119.423 120.500 0.309 0.000 2.128 341 R HA 0.086 4.427 4.340 0.001 0.000 0.211 341 R C 2.102 178.720 176.300 0.531 0.000 1.067 341 R CA 0.474 56.804 56.100 0.385 0.000 1.010 341 R CB -0.198 30.296 30.300 0.324 0.000 0.922 341 R HN 0.214 nan 8.270 nan 0.000 0.457 342 R N 1.197 121.933 120.500 0.393 0.000 2.159 342 R HA -0.172 4.169 4.340 0.001 0.000 0.252 342 R C -0.905 175.557 176.300 0.271 0.000 1.144 342 R CA 2.074 58.312 56.100 0.229 0.000 0.961 342 R CB -1.034 29.166 30.300 -0.167 0.000 0.877 342 R HN 0.141 nan 8.270 nan 0.000 0.444 343 P HA -0.112 nan 4.420 nan 0.000 0.225 343 P C -0.177 176.967 177.300 -0.259 0.000 1.148 343 P CA 1.223 64.234 63.100 -0.148 0.000 0.779 343 P CB 0.026 31.508 31.700 -0.364 0.000 0.780 344 Y N -2.639 117.733 120.300 0.119 0.000 2.571 344 Y HA 0.301 4.851 4.550 0.001 0.000 0.275 344 Y C 0.571 176.410 175.900 -0.103 0.000 1.179 344 Y CA -0.692 57.406 58.100 -0.003 0.000 1.242 344 Y CB -0.682 37.738 38.460 -0.066 0.000 1.126 344 Y HN -0.178 nan 8.280 nan 0.000 0.524 345 F N 2.092 122.152 119.950 0.182 0.000 2.432 345 F HA 0.507 5.035 4.527 0.001 0.000 0.329 345 F C -1.696 174.173 175.800 0.115 0.000 1.076 345 F CA -2.791 55.316 58.000 0.178 0.000 1.018 345 F CB 0.411 39.551 39.000 0.233 0.000 1.201 345 F HN -0.111 nan 8.300 nan 0.000 0.489 346 P HA 0.232 nan 4.420 nan 0.000 0.271 346 P C -0.932 176.451 177.300 0.138 0.000 1.218 346 P CA -0.229 63.065 63.100 0.323 0.000 0.780 346 P CB 1.011 32.826 31.700 0.192 0.000 0.901 347 V N -1.319 118.651 119.914 0.093 0.000 2.975 347 V HA 0.834 4.955 4.120 0.001 0.000 0.318 347 V C 0.140 176.232 176.094 -0.005 0.000 1.077 347 V CA -1.276 60.998 62.300 -0.043 0.000 1.000 347 V CB 0.965 32.710 31.823 -0.130 0.000 1.066 347 V HN 0.759 nan 8.190 nan 0.000 0.452 348 A N 2.095 124.907 122.820 -0.014 0.000 2.332 348 A HA 0.629 4.950 4.320 0.001 0.000 0.258 348 A C 0.222 177.786 177.584 -0.035 0.000 1.087 348 A CA -0.416 51.608 52.037 -0.022 0.000 0.802 348 A CB 0.441 19.433 19.000 -0.013 0.000 1.042 348 A HN 1.245 nan 8.150 nan 0.000 0.489 349 V N 1.282 121.170 119.914 -0.042 0.000 2.763 349 V HA 0.417 4.538 4.120 0.001 0.000 0.306 349 V C 1.595 177.688 176.094 -0.002 0.000 1.059 349 V CA 1.867 64.142 62.300 -0.042 0.000 1.138 349 V CB 0.384 32.183 31.823 -0.040 0.000 0.940 349 V HN 1.896 nan 8.190 nan 0.000 0.489 350 G N 3.410 112.231 108.800 0.034 0.000 2.259 350 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 350 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 350 G C 0.323 175.313 174.900 0.150 0.000 1.001 350 G CA -0.291 44.862 45.100 0.089 0.000 0.627 350 G HN 0.522 nan 8.290 nan 0.000 0.501 351 K N 0.447 120.881 120.400 0.056 0.000 2.319 351 K HA 0.571 4.892 4.320 0.001 0.000 0.265 351 K C -0.125 176.504 176.600 0.048 0.000 1.000 351 K CA 0.208 56.454 56.287 -0.069 0.000 0.943 351 K CB 0.757 33.244 32.500 -0.021 0.000 0.950 351 K HN 0.915 nan 8.250 nan 0.000 0.485 352 Y N -1.330 118.740 120.300 -0.384 0.000 2.565 352 Y HA 0.481 5.032 4.550 0.001 0.000 0.330 352 Y C -1.771 173.787 175.900 -0.571 0.000 1.150 352 Y CA -1.378 56.551 58.100 -0.285 0.000 1.055 352 Y CB 0.613 38.785 38.460 -0.479 0.000 1.337 352 Y HN 0.455 nan 8.280 nan 0.000 0.457 353 Y N 0.899 121.366 120.300 0.278 0.000 2.553 353 Y HA 0.621 5.171 4.550 0.001 0.000 0.347 353 Y C -0.076 176.085 175.900 0.436 0.000 1.019 353 Y CA -1.220 57.049 58.100 0.280 0.000 1.032 353 Y CB 2.516 41.095 38.460 0.198 0.000 1.284 353 Y HN 0.757 nan 8.280 nan 0.000 0.466 354 S N 1.850 117.916 115.700 0.610 0.000 2.549 354 S HA 0.494 4.964 4.470 0.001 0.000 0.279 354 S C -0.973 173.890 174.600 0.438 0.000 1.321 354 S CA -0.398 58.036 58.200 0.391 0.000 1.054 354 S CB -0.180 63.237 63.200 0.361 0.000 0.899 354 S HN 0.664 nan 8.310 nan 0.000 0.497 355 Y N 0.286 120.650 120.300 0.106 0.000 2.609 355 Y HA 0.783 5.334 4.550 0.001 0.000 0.342 355 Y C -1.041 174.735 175.900 -0.207 0.000 1.058 355 Y CA -1.946 56.033 58.100 -0.201 0.000 1.055 355 Y CB 0.875 39.173 38.460 -0.271 0.000 1.292 355 Y HN 0.779 nan 8.280 nan 0.000 0.476 356 Y N -0.851 119.185 120.300 -0.440 0.000 2.570 356 Y HA 0.835 5.386 4.550 0.001 0.000 0.345 356 Y C -1.210 174.674 175.900 -0.027 0.000 1.014 356 Y CA -2.093 55.810 58.100 -0.328 0.000 1.063 356 Y CB 1.107 39.340 38.460 -0.378 0.000 1.272 356 Y HN 0.888 nan 8.280 nan 0.000 0.477 357 c N 2.315 121.059 118.600 0.240 0.000 2.397 357 c HA 0.435 5.006 4.570 0.001 0.000 0.343 357 c C -0.225 174.134 174.090 0.448 0.000 1.188 357 c CA -0.430 56.061 56.329 0.269 0.000 1.992 357 c CB 0.949 43.639 42.510 0.299 0.000 2.358 357 c HN 0.823 nan 8.230 nan 0.000 0.518 358 D N 1.174 121.773 120.400 0.332 0.000 2.360 358 D HA 0.267 4.907 4.640 0.001 0.000 0.242 358 D C -0.073 176.507 176.300 0.467 0.000 1.184 358 D CA -0.019 54.195 54.000 0.358 0.000 0.930 358 D CB 0.456 41.390 40.800 0.224 0.000 1.161 358 D HN 0.513 nan 8.370 nan 0.000 0.447 359 E N -0.142 120.227 120.200 0.281 0.000 2.568 359 E HA 0.034 4.384 4.350 0.001 0.000 0.262 359 E C -0.050 176.640 176.600 0.149 0.000 0.961 359 E CA 0.692 57.139 56.400 0.078 0.000 0.945 359 E CB -0.180 29.436 29.700 -0.139 0.000 0.924 359 E HN 0.523 nan 8.360 nan 0.000 0.467 360 H N -0.981 118.130 119.070 0.067 0.000 3.257 360 H HA -0.173 4.384 4.556 0.001 0.000 0.222 360 H C -0.851 174.100 175.328 -0.627 0.000 1.143 360 H CA 0.538 56.452 56.048 -0.223 0.000 1.152 360 H CB -1.533 28.010 29.762 -0.366 0.000 1.188 360 H HN 0.377 nan 8.280 nan 0.000 0.315 361 F N 0.130 120.181 119.950 0.168 0.000 2.588 361 F HA 0.567 5.094 4.527 0.001 0.000 0.310 361 F C 0.066 175.958 175.800 0.153 0.000 1.082 361 F CA -0.676 57.401 58.000 0.128 0.000 0.929 361 F CB 2.045 41.121 39.000 0.126 0.000 1.254 361 F HN -0.026 nan 8.300 nan 0.000 0.455 362 E N -0.043 120.331 120.200 0.289 0.000 2.408 362 E HA 0.405 4.756 4.350 0.001 0.000 0.275 362 E C -1.006 175.691 176.600 0.161 0.000 0.935 362 E CA -1.013 55.510 56.400 0.204 0.000 0.775 362 E CB 2.640 32.413 29.700 0.122 0.000 1.277 362 E HN 0.664 nan 8.360 nan 0.000 0.455 363 T N -2.093 112.510 114.554 0.081 0.000 2.754 363 T HA 0.214 4.564 4.350 0.001 0.000 0.286 363 T C -1.978 172.754 174.700 0.053 0.000 0.997 363 T CA -1.382 60.759 62.100 0.069 0.000 0.982 363 T CB 0.759 69.581 68.868 -0.076 0.000 1.027 363 T HN 0.114 nan 8.240 nan 0.000 0.529 364 P HA 0.049 nan 4.420 nan 0.000 0.237 364 P C 1.400 178.704 177.300 0.008 0.000 1.178 364 P CA 0.549 63.677 63.100 0.047 0.000 0.766 364 P CB -0.071 31.668 31.700 0.066 0.000 0.876 365 S N -1.876 113.808 115.700 -0.025 0.000 2.558 365 S HA 0.245 4.715 4.470 0.001 0.000 0.217 365 S C 1.727 176.282 174.600 -0.076 0.000 0.975 365 S CA 0.724 58.884 58.200 -0.067 0.000 0.912 365 S CB -0.927 62.195 63.200 -0.130 0.000 0.776 365 S HN 0.244 nan 8.310 nan 0.000 0.526 366 G N 0.349 109.118 108.800 -0.052 0.000 2.234 366 G HA2 -0.244 3.717 3.960 0.001 0.000 0.235 366 G HA3 -0.244 3.717 3.960 0.001 0.000 0.235 366 G C 0.329 175.214 174.900 -0.025 0.000 0.997 366 G CA 0.162 45.241 45.100 -0.035 0.000 0.623 366 G HN 0.644 nan 8.290 nan 0.000 0.514 367 S N -0.524 115.118 115.700 -0.097 0.000 2.686 367 S HA 0.528 4.999 4.470 0.001 0.000 0.270 367 S C 0.822 175.429 174.600 0.011 0.000 1.194 367 S CA 0.304 58.450 58.200 -0.090 0.000 0.990 367 S CB 0.524 63.454 63.200 -0.451 0.000 1.029 367 S HN 0.885 nan 8.310 nan 0.000 0.560 368 Y N -0.543 119.807 120.300 0.083 0.000 2.466 368 Y HA 0.415 4.965 4.550 0.001 0.000 0.272 368 Y C 0.002 176.027 175.900 0.209 0.000 1.169 368 Y CA -1.190 57.010 58.100 0.167 0.000 1.285 368 Y CB -0.217 38.383 38.460 0.232 0.000 1.078 368 Y HN 0.574 nan 8.280 nan 0.000 0.523 369 W N 0.291 121.089 121.300 -0.837 0.000 3.032 369 W HA 0.718 5.378 4.660 0.001 0.000 0.335 369 W C -1.669 174.476 176.519 -0.623 0.000 1.154 369 W CA -1.092 55.783 57.345 -0.783 0.000 1.204 369 W CB 1.665 30.704 29.460 -0.701 0.000 1.416 369 W HN -0.090 nan 8.180 nan 0.000 0.521 370 D N -0.507 119.417 120.400 -0.793 0.000 3.057 370 D HA 0.383 5.024 4.640 0.001 0.000 0.328 370 D C -1.604 174.417 176.300 -0.465 0.000 1.317 370 D CA -0.420 53.223 54.000 -0.595 0.000 0.973 370 D CB 1.230 41.865 40.800 -0.276 0.000 1.424 370 D HN 0.511 nan 8.370 nan 0.000 0.569 371 H N -0.238 118.963 119.070 0.217 0.000 2.529 371 H HA 0.567 5.123 4.556 0.001 0.000 0.348 371 H C -0.621 174.940 175.328 0.388 0.000 1.079 371 H CA -0.597 55.672 56.048 0.370 0.000 1.198 371 H CB 2.014 31.881 29.762 0.175 0.000 1.521 371 H HN 0.135 nan 8.280 nan 0.000 0.514 372 I N 4.108 124.926 120.570 0.413 0.000 2.359 372 I HA 0.234 4.405 4.170 0.001 0.000 0.294 372 I C -0.562 175.750 176.117 0.326 0.000 0.987 372 I CA -0.501 60.931 61.300 0.219 0.000 1.225 372 I CB 0.286 38.162 38.000 -0.206 0.000 1.366 372 I HN 0.647 nan 8.210 nan 0.000 0.466 373 H N 5.803 125.164 119.070 0.485 0.000 2.472 373 H HA 0.194 4.750 4.556 0.001 0.000 0.338 373 H C -0.769 174.753 175.328 0.322 0.000 1.133 373 H CA -0.651 55.656 56.048 0.432 0.000 1.216 373 H CB 2.110 32.004 29.762 0.220 0.000 1.497 373 H HN 0.570 nan 8.280 nan 0.000 0.500 374 c N 4.549 123.239 118.600 0.150 0.000 2.322 374 c HA 0.313 4.884 4.570 0.001 0.000 0.343 374 c C 0.843 174.845 174.090 -0.147 0.000 1.190 374 c CA -0.220 55.885 56.329 -0.374 0.000 1.704 374 c CB -1.855 40.358 42.510 -0.496 0.000 2.293 374 c HN 0.856 nan 8.230 nan 0.000 0.523 375 T N 2.672 117.143 114.554 -0.138 0.000 2.942 375 T HA 0.343 4.694 4.350 0.001 0.000 0.289 375 T C 0.875 175.521 174.700 -0.091 0.000 1.044 375 T CA -0.539 61.520 62.100 -0.068 0.000 1.023 375 T CB 1.323 70.182 68.868 -0.014 0.000 1.123 375 T HN 0.699 nan 8.240 nan 0.000 0.512 376 Q N 0.008 119.773 119.800 -0.058 0.000 2.217 376 Q HA -0.152 4.189 4.340 0.001 0.000 0.209 376 Q C 0.444 176.415 176.000 -0.048 0.000 0.988 376 Q CA 1.622 57.395 55.803 -0.051 0.000 0.878 376 Q CB -0.117 28.602 28.738 -0.032 0.000 0.909 376 Q HN 0.628 nan 8.270 nan 0.000 0.424 377 D N -0.506 119.870 120.400 -0.039 0.000 2.587 377 D HA 0.240 4.880 4.640 0.001 0.000 0.233 377 D C 0.533 176.818 176.300 -0.025 0.000 1.213 377 D CA 0.684 54.669 54.000 -0.024 0.000 0.827 377 D CB 0.321 41.117 40.800 -0.007 0.000 1.006 377 D HN 0.314 nan 8.370 nan 0.000 0.490 378 G N 0.337 109.092 108.800 -0.075 0.000 2.568 378 G HA2 -0.249 3.712 3.960 0.001 0.000 0.222 378 G HA3 -0.249 3.712 3.960 0.001 0.000 0.222 378 G C -0.774 174.051 174.900 -0.126 0.000 1.321 378 G CA -0.846 44.185 45.100 -0.115 0.000 0.893 378 G HN 0.235 nan 8.290 nan 0.000 0.569 379 W N 0.969 122.283 121.300 0.023 0.000 2.238 379 W HA 0.543 5.203 4.660 0.001 0.000 0.321 379 W C 0.869 177.399 176.519 0.019 0.000 1.293 379 W CA 0.721 58.080 57.345 0.023 0.000 1.204 379 W CB 1.452 30.890 29.460 -0.036 0.000 1.167 379 W HN 0.814 nan 8.180 nan 0.000 0.553 380 S N 4.947 120.853 115.700 0.344 0.000 2.538 380 S HA 0.548 5.018 4.470 0.001 0.000 0.288 380 S C -2.507 172.245 174.600 0.253 0.000 1.108 380 S CA -1.907 56.427 58.200 0.222 0.000 0.971 380 S CB 1.460 64.754 63.200 0.156 0.000 1.041 380 S HN 0.190 nan 8.310 nan 0.000 0.483 381 P HA 0.206 nan 4.420 nan 0.000 0.270 381 P C 0.553 177.897 177.300 0.074 0.000 1.223 381 P CA -0.163 63.001 63.100 0.107 0.000 0.785 381 P CB 0.597 32.359 31.700 0.103 0.000 0.923 382 A N 2.379 125.239 122.820 0.066 0.000 1.969 382 A HA 0.000 4.321 4.320 0.001 0.000 0.218 382 A C 1.034 178.631 177.584 0.022 0.000 1.169 382 A CA 1.285 53.353 52.037 0.053 0.000 0.635 382 A CB -0.637 18.393 19.000 0.049 0.000 0.810 382 A HN 0.416 nan 8.150 nan 0.000 0.445 383 V N 1.479 121.412 119.914 0.031 0.000 2.235 383 V HA 0.182 4.303 4.120 0.001 0.000 0.266 383 V C -1.649 174.471 176.094 0.043 0.000 1.055 383 V CA -0.890 61.431 62.300 0.034 0.000 0.844 383 V CB 0.865 32.722 31.823 0.057 0.000 1.097 383 V HN 0.333 nan 8.190 nan 0.000 0.453 384 P HA -0.048 nan 4.420 nan 0.000 0.217 384 P C 0.394 177.816 177.300 0.202 0.000 1.150 384 P CA 0.714 63.807 63.100 -0.012 0.000 0.832 384 P CB 0.445 31.880 31.700 -0.441 0.000 0.787 385 c N 0.515 119.198 118.600 0.137 0.000 2.408 385 c HA 0.616 5.187 4.570 0.001 0.000 0.321 385 c C 0.054 174.299 174.090 0.258 0.000 1.245 385 c CA -0.655 55.801 56.329 0.211 0.000 1.523 385 c CB 0.544 43.129 42.510 0.124 0.000 2.178 385 c HN 0.096 nan 8.230 nan 0.000 0.488 386 L N 2.646 124.059 121.223 0.317 0.000 2.362 386 L HA 0.612 4.953 4.340 0.001 0.000 0.271 386 L C 0.108 177.135 176.870 0.262 0.000 1.002 386 L CA -0.628 54.370 54.840 0.262 0.000 0.818 386 L CB 1.462 43.599 42.059 0.129 0.000 1.298 386 L HN 0.646 nan 8.230 nan 0.000 0.420 387 R N 2.701 123.243 120.500 0.070 0.000 2.490 387 R HA 0.295 4.636 4.340 0.001 0.000 0.280 387 R C -0.996 175.144 176.300 -0.267 0.000 1.077 387 R CA -0.237 55.627 56.100 -0.392 0.000 1.065 387 R CB 0.653 30.682 30.300 -0.450 0.000 1.003 387 R HN 0.324 nan 8.270 nan 0.000 0.470 388 K N 3.840 124.056 120.400 -0.307 0.000 2.221 388 K HA 0.367 4.688 4.320 0.001 0.000 0.258 388 K C -1.110 175.312 176.600 -0.297 0.000 0.944 388 K CA -0.607 55.529 56.287 -0.252 0.000 0.823 388 K CB 1.919 34.280 32.500 -0.231 0.000 1.113 388 K HN 0.600 nan 8.250 nan 0.000 0.431 389 c N 2.688 121.070 118.600 -0.364 0.000 2.351 389 c HA 0.453 5.023 4.570 0.001 0.000 0.326 389 c C -0.501 173.610 174.090 0.036 0.000 1.272 389 c CA -1.008 55.053 56.329 -0.446 0.000 1.650 389 c CB -0.568 41.014 42.510 -1.548 0.000 2.257 389 c HN 0.619 nan 8.230 nan 0.000 0.505 390 Y N 1.253 121.683 120.300 0.217 0.000 2.327 390 Y HA 0.386 4.936 4.550 0.001 0.000 0.336 390 Y C 0.203 176.535 175.900 0.720 0.000 1.035 390 Y CA -0.687 57.645 58.100 0.386 0.000 1.165 390 Y CB 0.304 38.899 38.460 0.225 0.000 1.181 390 Y HN 0.639 nan 8.280 nan 0.000 0.494 391 F N 7.308 127.679 119.950 0.702 0.000 2.471 391 F HA 0.279 4.807 4.527 0.001 0.000 0.365 391 F C -1.922 174.096 175.800 0.363 0.000 1.095 391 F CA -2.566 55.737 58.000 0.505 0.000 1.174 391 F CB 0.353 39.642 39.000 0.482 0.000 1.105 391 F HN 0.333 nan 8.300 nan 0.000 0.535 392 P HA -0.032 nan 4.420 nan 0.000 0.272 392 P C -1.202 176.077 177.300 -0.036 0.000 1.240 392 P CA -0.122 62.952 63.100 -0.044 0.000 0.791 392 P CB 0.452 32.009 31.700 -0.239 0.000 0.978 393 Y N 1.333 121.497 120.300 -0.227 0.000 2.425 393 Y HA 0.250 4.800 4.550 0.001 0.000 0.331 393 Y C -0.277 175.438 175.900 -0.308 0.000 1.157 393 Y CA -0.070 57.719 58.100 -0.519 0.000 1.372 393 Y CB 0.070 38.118 38.460 -0.687 0.000 1.253 393 Y HN 0.130 nan 8.280 nan 0.000 0.536 394 L N 7.594 128.247 121.223 -0.951 0.000 2.259 394 L HA 0.178 4.518 4.340 0.001 0.000 0.288 394 L C 1.414 177.620 176.870 -1.106 0.000 1.051 394 L CA -0.119 54.249 54.840 -0.787 0.000 0.824 394 L CB 1.066 42.826 42.059 -0.498 0.000 1.206 394 L HN 0.833 nan 8.230 nan 0.000 0.429 395 E N 3.326 123.098 120.200 -0.714 0.000 2.049 395 E HA -0.239 4.112 4.350 0.001 0.000 0.198 395 E C 0.304 176.577 176.600 -0.545 0.000 1.007 395 E CA 1.757 57.887 56.400 -0.451 0.000 0.809 395 E CB 0.205 29.762 29.700 -0.238 0.000 0.749 395 E HN 0.692 nan 8.360 nan 0.000 0.450 396 N N -0.394 117.903 118.700 -0.673 0.000 2.660 396 N HA 0.314 5.054 4.740 0.001 0.000 0.316 396 N C -0.877 174.116 175.510 -0.861 0.000 1.774 396 N CA -0.082 52.480 53.050 -0.814 0.000 0.946 396 N CB 1.729 39.337 38.487 -1.464 0.000 1.322 396 N HN 0.175 nan 8.380 nan 0.000 0.492 397 G N -0.430 107.687 108.800 -1.139 0.000 2.682 397 G HA2 0.314 4.275 3.960 0.001 0.000 0.290 397 G HA3 0.314 4.275 3.960 0.001 0.000 0.290 397 G C -1.678 172.728 174.900 -0.823 0.000 1.425 397 G CA -0.574 44.002 45.100 -0.873 0.000 0.807 397 G HN 0.046 nan 8.290 nan 0.000 0.482 398 Y N 0.842 121.029 120.300 -0.188 0.000 2.377 398 Y HA 0.248 4.799 4.550 0.001 0.000 0.330 398 Y C 1.195 177.056 175.900 -0.065 0.000 1.108 398 Y CA -0.466 57.596 58.100 -0.063 0.000 1.308 398 Y CB 0.884 39.355 38.460 0.018 0.000 1.216 398 Y HN 0.290 nan 8.280 nan 0.000 0.518 399 N N 3.947 122.716 118.700 0.116 0.000 2.839 399 N HA 0.040 4.781 4.740 0.001 0.000 0.314 399 N C 0.290 175.920 175.510 0.200 0.000 1.449 399 N CA 0.012 53.144 53.050 0.137 0.000 1.050 399 N CB 0.668 39.219 38.487 0.106 0.000 1.364 399 N HN 0.793 nan 8.380 nan 0.000 0.512 400 Q N 0.087 119.970 119.800 0.139 0.000 2.187 400 Q HA 0.130 4.470 4.340 0.001 0.000 0.199 400 Q C 0.847 176.897 176.000 0.084 0.000 0.957 400 Q CA 0.939 56.798 55.803 0.094 0.000 0.857 400 Q CB 0.264 29.025 28.738 0.038 0.000 0.929 400 Q HN 0.260 nan 8.270 nan 0.000 0.453 401 N N -0.164 118.565 118.700 0.049 0.000 2.270 401 N HA -0.045 4.695 4.740 0.001 0.000 0.198 401 N C -0.581 175.107 175.510 0.298 0.000 1.117 401 N CA 0.052 53.122 53.050 0.034 0.000 0.845 401 N CB 0.107 38.379 38.487 -0.359 0.000 0.980 401 N HN 0.389 nan 8.380 nan 0.000 0.486 402 H N 0.180 119.408 119.070 0.263 0.000 3.004 402 H HA 0.132 4.689 4.556 0.001 0.000 0.316 402 H C 1.211 176.695 175.328 0.260 0.000 1.014 402 H CA 1.132 57.383 56.048 0.337 0.000 1.454 402 H CB 0.375 30.313 29.762 0.293 0.000 1.472 402 H HN 0.418 nan 8.280 nan 0.000 0.571 403 G N 4.603 113.524 108.800 0.203 0.000 2.225 403 G HA2 -0.292 3.669 3.960 0.001 0.000 0.254 403 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 403 G C 0.560 175.525 174.900 0.110 0.000 0.988 403 G CA 0.109 45.237 45.100 0.046 0.000 0.625 403 G HN 0.680 nan 8.290 nan 0.000 0.527 404 R N 0.753 121.321 120.500 0.113 0.000 2.640 404 R HA 0.341 4.681 4.340 0.001 0.000 0.270 404 R C 0.212 176.321 176.300 -0.318 0.000 1.024 404 R CA 0.491 56.498 56.100 -0.155 0.000 1.085 404 R CB 0.323 30.492 30.300 -0.218 0.000 0.963 404 R HN 0.228 nan 8.270 nan 0.000 0.426 405 K N 2.907 122.948 120.400 -0.598 0.000 2.235 405 K HA 0.308 4.629 4.320 0.001 0.000 0.266 405 K C -1.153 175.012 176.600 -0.725 0.000 0.980 405 K CA -0.287 55.634 56.287 -0.611 0.000 0.849 405 K CB 0.917 33.098 32.500 -0.532 0.000 1.098 405 K HN 0.252 nan 8.250 nan 0.000 0.445 406 F N 1.179 121.067 119.950 -0.103 0.000 2.546 406 F HA 0.376 4.903 4.527 0.001 0.000 0.320 406 F C 0.161 175.859 175.800 -0.169 0.000 1.076 406 F CA -1.047 56.910 58.000 -0.071 0.000 0.928 406 F CB 1.361 40.399 39.000 0.064 0.000 1.189 406 F HN 0.087 nan 8.300 nan 0.000 0.465 407 V N 2.067 122.028 119.914 0.078 0.000 2.863 407 V HA 0.259 4.380 4.120 0.001 0.000 0.307 407 V C -0.093 175.978 176.094 -0.038 0.000 1.061 407 V CA -0.592 61.701 62.300 -0.012 0.000 1.024 407 V CB 1.652 33.482 31.823 0.012 0.000 1.049 407 V HN 0.816 nan 8.190 nan 0.000 0.471 408 Q N 2.860 122.621 119.800 -0.064 0.000 2.262 408 Q HA 0.283 4.624 4.340 0.001 0.000 0.298 408 Q C 0.958 176.944 176.000 -0.024 0.000 1.083 408 Q CA 1.254 57.016 55.803 -0.068 0.000 0.962 408 Q CB 0.191 28.913 28.738 -0.026 0.000 1.104 408 Q HN 1.254 nan 8.270 nan 0.000 0.376 409 G N 3.077 111.859 108.800 -0.029 0.000 2.284 409 G HA2 -0.233 3.727 3.960 0.001 0.000 0.201 409 G HA3 -0.233 3.727 3.960 0.001 0.000 0.201 409 G C -0.163 174.745 174.900 0.013 0.000 0.998 409 G CA 0.025 45.127 45.100 0.002 0.000 0.651 409 G HN 0.600 nan 8.290 nan 0.000 0.489 410 K N 1.594 122.002 120.400 0.013 0.000 2.154 410 K HA 0.733 5.054 4.320 0.001 0.000 0.264 410 K C -0.044 176.582 176.600 0.044 0.000 1.008 410 K CA 0.083 56.384 56.287 0.023 0.000 0.937 410 K CB 1.098 33.616 32.500 0.031 0.000 1.002 410 K HN 0.085 nan 8.250 nan 0.000 0.469 411 S N 2.653 118.365 115.700 0.020 0.000 2.536 411 S HA 0.686 5.156 4.470 0.001 0.000 0.298 411 S C -0.702 173.873 174.600 -0.042 0.000 1.083 411 S CA -0.760 57.460 58.200 0.035 0.000 0.995 411 S CB 0.524 63.738 63.200 0.024 0.000 1.058 411 S HN 0.557 nan 8.310 nan 0.000 0.488 412 I N 1.363 121.901 120.570 -0.053 0.000 3.174 412 I HA 0.427 4.597 4.170 0.001 0.000 0.313 412 I C -1.485 174.576 176.117 -0.094 0.000 1.155 412 I CA -1.148 60.064 61.300 -0.147 0.000 0.977 412 I CB 2.450 40.251 38.000 -0.331 0.000 1.248 412 I HN 0.477 nan 8.210 nan 0.000 0.453 413 D N 1.929 122.266 120.400 -0.106 0.000 2.217 413 D HA 0.515 5.156 4.640 0.001 0.000 0.248 413 D C -0.845 175.421 176.300 -0.057 0.000 1.008 413 D CA -0.472 53.492 54.000 -0.061 0.000 0.914 413 D CB 1.929 42.703 40.800 -0.044 0.000 1.182 413 D HN 0.059 nan 8.370 nan 0.000 0.451 414 V N 0.681 120.591 119.914 -0.006 0.000 2.313 414 V HA 0.563 4.683 4.120 0.001 0.000 0.278 414 V C 0.145 176.268 176.094 0.049 0.000 1.017 414 V CA -1.149 61.171 62.300 0.033 0.000 0.823 414 V CB 0.921 32.760 31.823 0.027 0.000 1.010 414 V HN 0.795 nan 8.190 nan 0.000 0.443 415 A N 4.206 127.084 122.820 0.096 0.000 2.666 415 A HA 0.322 4.643 4.320 0.001 0.000 0.301 415 A C 0.361 178.053 177.584 0.179 0.000 1.470 415 A CA -0.021 52.148 52.037 0.220 0.000 1.159 415 A CB -0.553 18.652 19.000 0.342 0.000 1.116 415 A HN 0.813 nan 8.150 nan 0.000 0.548 416 c N 2.089 120.730 118.600 0.067 0.000 2.539 416 c HA 0.319 4.889 4.570 0.001 0.000 0.392 416 c C 1.357 175.424 174.090 -0.039 0.000 1.269 416 c CA -0.347 55.955 56.329 -0.044 0.000 2.250 416 c CB -0.423 42.101 42.510 0.024 0.000 2.584 416 c HN 0.948 nan 8.230 nan 0.000 0.589 421 A N -0.388 122.526 122.820 0.157 0.000 2.361 421 A HA 0.643 4.964 4.320 0.001 0.000 0.297 421 A C -2.124 175.476 177.584 0.028 0.000 1.036 421 A CA -0.927 51.147 52.037 0.061 0.000 0.589 421 A CB 0.282 19.301 19.000 0.033 0.000 1.418 421 A HN 0.614 nan 8.150 nan 0.000 0.539 425 A N 1.428 124.250 122.820 0.002 0.000 2.555 425 A HA 0.513 4.834 4.320 0.001 0.000 0.299 425 A C -1.753 175.832 177.584 0.002 0.000 0.962 425 A CA -0.869 51.169 52.037 0.001 0.000 0.646 425 A CB 1.126 20.126 19.000 -0.001 0.000 1.327 425 A HN 0.498 nan 8.150 nan 0.000 0.428 429 V N 0.895 120.819 119.914 0.017 0.000 2.540 429 V HA 0.977 5.098 4.120 0.001 0.000 0.302 429 V C -0.283 175.966 176.094 0.257 0.000 1.035 429 V CA -0.504 61.843 62.300 0.079 0.000 0.873 429 V CB 1.864 33.638 31.823 -0.083 0.000 0.992 429 V HN 0.827 nan 8.190 nan 0.000 0.428 430 T N 3.621 118.372 114.554 0.329 0.000 2.885 430 T HA 0.334 4.685 4.350 0.001 0.000 0.285 430 T C -0.283 174.572 174.700 0.258 0.000 1.019 430 T CA -0.303 61.974 62.100 0.295 0.000 1.010 430 T CB 1.461 70.405 68.868 0.127 0.000 1.022 430 T HN 1.052 nan 8.240 nan 0.000 0.466 431 c N 6.747 125.317 118.600 -0.050 0.000 2.383 431 c HA 0.444 5.015 4.570 0.001 0.000 0.350 431 c C 0.366 174.333 174.090 -0.204 0.000 1.173 431 c CA -0.694 55.370 56.329 -0.441 0.000 1.645 431 c CB -2.279 39.904 42.510 -0.545 0.000 2.221 431 c HN 0.650 nan 8.230 nan 0.000 0.528 432 M N 3.393 122.902 119.600 -0.152 0.000 2.513 432 M HA 0.264 4.745 4.480 0.001 0.000 0.291 432 M C 1.353 177.596 176.300 -0.094 0.000 1.190 432 M CA -0.195 55.061 55.300 -0.073 0.000 0.960 432 M CB 0.206 32.798 32.600 -0.013 0.000 1.517 432 M HN 0.682 nan 8.290 nan 0.000 0.499 433 E N 0.664 120.850 120.200 -0.023 0.000 2.209 433 E HA -0.206 4.144 4.350 0.001 0.000 0.196 433 E C 0.704 177.300 176.600 -0.006 0.000 0.993 433 E CA 1.372 57.781 56.400 0.015 0.000 0.819 433 E CB 0.259 30.015 29.700 0.095 0.000 0.745 433 E HN 0.521 nan 8.360 nan 0.000 0.477 434 N N -0.653 118.038 118.700 -0.015 0.000 2.236 434 N HA 0.164 4.904 4.740 0.001 0.000 0.196 434 N C 0.258 175.714 175.510 -0.089 0.000 1.114 434 N CA 0.826 53.869 53.050 -0.011 0.000 0.859 434 N CB 1.508 40.013 38.487 0.030 0.000 0.982 434 N HN 0.254 nan 8.380 nan 0.000 0.493 435 G N -0.080 108.626 108.800 -0.156 0.000 2.280 435 G HA2 -0.130 3.830 3.960 0.001 0.000 0.277 435 G HA3 -0.130 3.830 3.960 0.001 0.000 0.277 435 G C -1.643 173.155 174.900 -0.170 0.000 1.288 435 G CA -1.077 43.883 45.100 -0.234 0.000 1.075 435 G HN 0.137 nan 8.290 nan 0.000 0.480 436 W N 0.848 122.119 121.300 -0.049 0.000 2.210 436 W HA 0.520 5.181 4.660 0.001 0.000 0.330 436 W C 0.820 177.321 176.519 -0.030 0.000 1.334 436 W CA 0.845 58.171 57.345 -0.032 0.000 1.227 436 W CB 1.282 30.712 29.460 -0.050 0.000 1.178 436 W HN 0.585 nan 8.180 nan 0.000 0.560 437 S N 5.316 121.206 115.700 0.317 0.000 2.776 437 S HA 0.425 4.895 4.470 0.001 0.000 0.284 437 S C -2.348 172.336 174.600 0.141 0.000 1.160 437 S CA -1.465 56.834 58.200 0.166 0.000 1.051 437 S CB 0.884 64.145 63.200 0.102 0.000 1.037 437 S HN 0.183 nan 8.310 nan 0.000 0.485 438 P HA 0.319 nan 4.420 nan 0.000 0.284 438 P C -0.569 176.756 177.300 0.041 0.000 1.292 438 P CA -0.416 62.719 63.100 0.059 0.000 0.800 438 P CB 0.203 31.917 31.700 0.022 0.000 1.188 439 T N 2.577 117.139 114.554 0.014 0.000 2.831 439 T HA 0.117 4.468 4.350 0.001 0.000 0.291 439 T C -2.055 172.554 174.700 -0.152 0.000 0.981 439 T CA -0.024 62.052 62.100 -0.041 0.000 1.174 439 T CB -1.066 67.782 68.868 -0.034 0.000 0.929 439 T HN 0.285 nan 8.240 nan 0.000 0.532 440 P HA 0.229 nan 4.420 nan 0.000 0.271 440 P C -0.314 176.765 177.300 -0.368 0.000 1.380 440 P CA -0.191 62.639 63.100 -0.450 0.000 0.992 440 P CB 0.077 31.190 31.700 -0.978 0.000 1.230 441 R N 1.809 122.169 120.500 -0.233 0.000 2.604 441 R HA 0.589 4.930 4.340 0.001 0.000 0.270 441 R C -1.606 174.603 176.300 -0.151 0.000 1.052 441 R CA -0.657 55.320 56.100 -0.204 0.000 0.902 441 R CB 0.145 30.347 30.300 -0.163 0.000 1.233 441 R HN 0.146 nan 8.270 nan 0.000 0.455 442 c N 3.556 122.047 118.600 -0.181 0.000 2.401 442 c HA 0.531 5.102 4.570 0.001 0.000 0.365 442 c C 0.778 174.806 174.090 -0.102 0.000 1.250 442 c CA 0.072 56.320 56.329 -0.134 0.000 2.131 442 c CB -0.760 41.603 42.510 -0.245 0.000 2.445 442 c HN 0.959 nan 8.230 nan 0.000 0.550 443 I N 0.000 120.597 120.570 0.045 0.000 2.984 443 I HA 0.000 4.171 4.170 0.001 0.000 0.288 443 I CA 0.000 61.358 61.300 0.096 0.000 1.566 443 I CB 0.000 38.117 38.000 0.195 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494