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 2osz_1_D DATA FIRST_RESID 326 DATA SEQUENCE MAPADYFRVL VQQFEVQLQQ YRQQIEELEN HLATQANNSH ITPQDLSMAM DATA SEQUENCE QKIYQTFVAL AAQLQSIHEN VKVLKEQYLS YRKMFL 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 326 M HA 0.000 nan 4.480 nan 0.000 0.227 326 M C 0.000 176.317 176.300 0.028 0.000 1.140 326 M CA 0.000 55.308 55.300 0.013 0.000 0.988 326 M CB 0.000 32.612 32.600 0.019 0.000 1.302 327 A N 1.568 124.405 122.820 0.028 0.000 2.632 327 A HA 0.385 4.824 4.320 0.199 0.000 0.229 327 A C -1.304 176.325 177.584 0.075 0.000 1.047 327 A CA 0.483 52.538 52.037 0.030 0.000 0.754 327 A CB -1.080 17.931 19.000 0.017 0.000 0.969 327 A HN 0.841 nan 8.150 nan 0.000 0.509 328 P HA -0.149 nan 4.420 nan 0.000 0.216 328 P C 1.582 178.960 177.300 0.130 0.000 1.150 328 P CA 2.166 65.331 63.100 0.108 0.000 0.837 328 P CB 0.088 31.806 31.700 0.030 0.000 0.786 329 A N -0.530 122.333 122.820 0.072 0.000 1.969 329 A HA -0.195 4.244 4.320 0.199 0.000 0.218 329 A C 1.833 179.501 177.584 0.140 0.000 1.169 329 A CA 2.032 54.123 52.037 0.090 0.000 0.635 329 A CB -1.379 17.642 19.000 0.035 0.000 0.810 329 A HN 0.106 nan 8.150 nan 0.000 0.445 330 D N -2.239 118.235 120.400 0.123 0.000 2.162 330 D HA -0.076 4.683 4.640 0.199 0.000 0.203 330 D C 1.632 178.036 176.300 0.173 0.000 0.967 330 D CA 1.113 55.185 54.000 0.119 0.000 0.840 330 D CB -0.204 40.650 40.800 0.090 0.000 0.972 330 D HN 0.538 nan 8.370 nan 0.000 0.482 331 Y N -0.038 120.305 120.300 0.071 0.000 2.263 331 Y HA -0.105 4.565 4.550 0.199 0.000 0.292 331 Y C 1.725 177.684 175.900 0.097 0.000 1.130 331 Y CA 0.854 58.995 58.100 0.069 0.000 1.179 331 Y CB -0.544 37.957 38.460 0.067 0.000 0.998 331 Y HN -0.011 nan 8.280 nan 0.000 0.532 332 F N 1.018 120.892 119.950 -0.125 0.000 2.234 332 F HA -0.072 4.574 4.527 0.198 0.000 0.299 332 F C 2.593 178.304 175.800 -0.150 0.000 1.087 332 F CA 1.702 59.572 58.000 -0.216 0.000 1.340 332 F CB -0.439 38.492 39.000 -0.115 0.000 1.031 332 F HN -0.023 nan 8.300 nan 0.000 0.500 333 R N -0.312 120.160 120.500 -0.046 0.000 2.115 333 R HA -0.101 4.358 4.340 0.199 0.000 0.230 333 R C 2.030 178.234 176.300 -0.160 0.000 1.111 333 R CA 1.507 57.544 56.100 -0.105 0.000 0.976 333 R CB -0.403 29.901 30.300 0.007 0.000 0.870 333 R HN 0.277 nan 8.270 nan 0.000 0.445 334 V N 1.155 120.990 119.914 -0.131 0.000 2.379 334 V HA -0.220 4.019 4.120 0.199 0.000 0.245 334 V C 2.321 178.298 176.094 -0.195 0.000 1.044 334 V CA 1.497 63.732 62.300 -0.108 0.000 1.036 334 V CB -0.303 31.510 31.823 -0.016 0.000 0.664 334 V HN 0.334 nan 8.190 nan 0.000 0.453 335 L N -0.554 120.455 121.223 -0.357 0.000 2.012 335 L HA -0.182 4.277 4.340 0.199 0.000 0.210 335 L C 2.520 179.200 176.870 -0.317 0.000 1.073 335 L CA 1.322 55.938 54.840 -0.372 0.000 0.748 335 L CB -0.749 41.000 42.059 -0.517 0.000 0.891 335 L HN 0.192 nan 8.230 nan 0.000 0.431 336 V N -0.357 119.274 119.914 -0.472 0.000 2.332 336 V HA -0.341 3.898 4.120 0.199 0.000 0.248 336 V C 2.471 178.519 176.094 -0.077 0.000 1.055 336 V CA 1.849 63.962 62.300 -0.311 0.000 1.038 336 V CB -0.495 31.097 31.823 -0.385 0.000 0.651 336 V HN 0.516 nan 8.190 nan 0.000 0.450 337 Q N -0.592 119.149 119.800 -0.098 0.000 2.167 337 Q HA -0.258 4.202 4.340 0.199 0.000 0.202 337 Q C 2.337 178.326 176.000 -0.019 0.000 0.970 337 Q CA 1.691 57.469 55.803 -0.042 0.000 0.855 337 Q CB -0.175 28.537 28.738 -0.043 0.000 0.911 337 Q HN 0.802 nan 8.270 nan 0.000 0.438 338 Q N 0.040 119.826 119.800 -0.024 0.000 2.167 338 Q HA -0.204 4.255 4.340 0.199 0.000 0.202 338 Q C 1.763 177.793 176.000 0.051 0.000 0.970 338 Q CA 1.111 56.915 55.803 0.001 0.000 0.855 338 Q CB -0.189 28.541 28.738 -0.013 0.000 0.911 338 Q HN 0.360 nan 8.270 nan 0.000 0.438 339 F N 1.870 121.757 119.950 -0.104 0.000 2.113 339 F HA -0.066 4.576 4.527 0.192 0.000 0.297 339 F C 1.721 177.489 175.800 -0.053 0.000 1.103 339 F CA 1.911 59.860 58.000 -0.085 0.000 1.248 339 F CB -0.107 38.828 39.000 -0.109 0.000 0.999 339 F HN 0.144 nan 8.300 nan 0.000 0.475 340 E N -0.421 119.714 120.200 -0.109 0.000 2.150 340 E HA -0.137 4.332 4.350 0.199 0.000 0.193 340 E C 2.320 178.830 176.600 -0.150 0.000 0.985 340 E CA 1.329 57.611 56.400 -0.196 0.000 0.814 340 E CB -0.342 29.318 29.700 -0.067 0.000 0.752 340 E HN 0.322 nan 8.360 nan 0.000 0.466 341 V N 1.062 120.923 119.914 -0.088 0.000 2.488 341 V HA -0.200 4.039 4.120 0.199 0.000 0.246 341 V C 2.259 178.314 176.094 -0.065 0.000 1.046 341 V CA 1.495 63.759 62.300 -0.059 0.000 1.053 341 V CB -0.250 31.554 31.823 -0.031 0.000 0.679 341 V HN 0.129 nan 8.190 nan 0.000 0.458 342 Q N -0.410 119.340 119.800 -0.084 0.000 2.119 342 Q HA -0.119 4.340 4.340 0.199 0.000 0.201 342 Q C 1.954 177.897 176.000 -0.095 0.000 0.972 342 Q CA 1.439 57.199 55.803 -0.071 0.000 0.847 342 Q CB -0.433 28.273 28.738 -0.053 0.000 0.903 342 Q HN 0.489 nan 8.270 nan 0.000 0.433 343 L N 0.233 121.320 121.223 -0.227 0.000 2.093 343 L HA -0.149 4.311 4.340 0.199 0.000 0.208 343 L C 2.161 179.008 176.870 -0.038 0.000 1.085 343 L CA 1.924 56.647 54.840 -0.195 0.000 0.755 343 L CB -0.814 40.974 42.059 -0.452 0.000 0.904 343 L HN 0.280 nan 8.230 nan 0.000 0.435 344 Q N -0.349 119.408 119.800 -0.071 0.000 2.050 344 Q HA -0.246 4.213 4.340 0.199 0.000 0.202 344 Q C 2.154 178.151 176.000 -0.004 0.000 0.980 344 Q CA 2.082 57.863 55.803 -0.036 0.000 0.840 344 Q CB -0.320 28.392 28.738 -0.044 0.000 0.898 344 Q HN 0.654 nan 8.270 nan 0.000 0.424 345 Q N -1.393 118.413 119.800 0.010 0.000 2.167 345 Q HA -0.165 4.295 4.340 0.199 0.000 0.202 345 Q C 1.740 177.785 176.000 0.075 0.000 0.970 345 Q CA 1.254 57.074 55.803 0.028 0.000 0.855 345 Q CB -0.283 28.471 28.738 0.026 0.000 0.911 345 Q HN 0.486 nan 8.270 nan 0.000 0.438 346 Y N 1.605 121.881 120.300 -0.041 0.000 2.145 346 Y HA -0.198 4.465 4.550 0.187 0.000 0.286 346 Y C 2.338 178.232 175.900 -0.010 0.000 1.145 346 Y CA 1.555 59.643 58.100 -0.019 0.000 1.148 346 Y CB -0.161 38.287 38.460 -0.020 0.000 0.981 346 Y HN -0.108 nan 8.280 nan 0.000 0.507 347 R N 0.147 120.594 120.500 -0.088 0.000 2.091 347 R HA -0.221 4.238 4.340 0.199 0.000 0.238 347 R C 2.274 178.484 176.300 -0.151 0.000 1.136 347 R CA 2.095 58.086 56.100 -0.182 0.000 0.959 347 R CB -0.237 30.019 30.300 -0.073 0.000 0.856 347 R HN 0.540 nan 8.270 nan 0.000 0.437 348 Q N -0.008 119.743 119.800 -0.081 0.000 2.061 348 Q HA -0.243 4.217 4.340 0.199 0.000 0.204 348 Q C 2.252 178.210 176.000 -0.069 0.000 0.984 348 Q CA 1.892 57.660 55.803 -0.059 0.000 0.846 348 Q CB -0.105 28.616 28.738 -0.028 0.000 0.902 348 Q HN 0.505 nan 8.270 nan 0.000 0.421 349 Q N 0.316 120.074 119.800 -0.069 0.000 2.096 349 Q HA -0.161 4.298 4.340 0.199 0.000 0.204 349 Q C 2.092 178.029 176.000 -0.106 0.000 0.982 349 Q CA 1.220 56.987 55.803 -0.059 0.000 0.850 349 Q CB -0.116 28.615 28.738 -0.012 0.000 0.901 349 Q HN 0.415 nan 8.270 nan 0.000 0.422 350 I N 0.601 121.045 120.570 -0.211 0.000 2.286 350 I HA -0.281 4.009 4.170 0.199 0.000 0.248 350 I C 2.050 178.090 176.117 -0.128 0.000 1.115 350 I CA 1.178 62.349 61.300 -0.215 0.000 1.392 350 I CB -0.245 37.538 38.000 -0.360 0.000 1.065 350 I HN 0.282 nan 8.210 nan 0.000 0.418 351 E N 0.608 120.741 120.200 -0.111 0.000 2.015 351 E HA -0.284 4.185 4.350 0.199 0.000 0.191 351 E C 2.050 178.626 176.600 -0.040 0.000 0.991 351 E CA 1.216 57.576 56.400 -0.067 0.000 0.802 351 E CB -0.216 29.450 29.700 -0.057 0.000 0.759 351 E HN 0.431 nan 8.360 nan 0.000 0.447 352 E N 0.952 121.133 120.200 -0.032 0.000 2.187 352 E HA -0.244 4.225 4.350 0.199 0.000 0.199 352 E C 2.104 178.716 176.600 0.021 0.000 1.004 352 E CA 0.853 57.252 56.400 -0.002 0.000 0.813 352 E CB -0.044 29.656 29.700 0.001 0.000 0.736 352 E HN 0.214 nan 8.360 nan 0.000 0.468 353 L N 0.324 121.540 121.223 -0.011 0.000 2.049 353 L HA -0.108 4.352 4.340 0.199 0.000 0.203 353 L C 2.214 179.083 176.870 -0.001 0.000 1.074 353 L CA 1.246 56.077 54.840 -0.015 0.000 0.749 353 L CB -0.175 41.849 42.059 -0.058 0.000 0.907 353 L HN 0.101 nan 8.230 nan 0.000 0.439 354 E N 0.125 120.311 120.200 -0.023 0.000 2.097 354 E HA -0.254 4.215 4.350 0.199 0.000 0.196 354 E C 1.805 178.408 176.600 0.004 0.000 1.000 354 E CA 1.555 57.944 56.400 -0.018 0.000 0.804 354 E CB -0.086 29.596 29.700 -0.031 0.000 0.740 354 E HN 0.562 nan 8.360 nan 0.000 0.454 355 N N 0.216 118.923 118.700 0.012 0.000 2.047 355 N HA -0.181 4.678 4.740 0.199 0.000 0.193 355 N C 1.773 177.309 175.510 0.043 0.000 1.055 355 N CA 0.984 54.042 53.050 0.013 0.000 0.847 355 N CB -0.901 37.586 38.487 0.001 0.000 1.038 355 N HN 0.250 nan 8.380 nan 0.000 0.427 356 H N 1.386 120.437 119.070 -0.032 0.000 2.407 356 H HA -0.131 4.546 4.556 0.203 0.000 0.293 356 H C 2.199 177.507 175.328 -0.033 0.000 1.122 356 H CA 1.247 57.277 56.048 -0.031 0.000 1.232 356 H CB -0.392 29.350 29.762 -0.033 0.000 1.361 356 H HN 0.158 nan 8.280 nan 0.000 0.498 357 L N -0.364 120.947 121.223 0.147 0.000 1.961 357 L HA -0.161 4.298 4.340 0.199 0.000 0.209 357 L C 2.937 179.831 176.870 0.041 0.000 1.075 357 L CA 1.273 56.156 54.840 0.073 0.000 0.749 357 L CB -0.670 41.400 42.059 0.018 0.000 0.890 357 L HN 0.305 nan 8.230 nan 0.000 0.433 358 A N -1.117 121.715 122.820 0.020 0.000 1.978 358 A HA -0.235 4.204 4.320 0.199 0.000 0.220 358 A C 2.184 179.767 177.584 -0.001 0.000 1.170 358 A CA 2.338 54.379 52.037 0.006 0.000 0.636 358 A CB -0.977 18.022 19.000 -0.001 0.000 0.810 358 A HN 0.492 nan 8.150 nan 0.000 0.448 359 T N -0.185 114.361 114.554 -0.013 0.000 2.929 359 T HA -0.153 4.317 4.350 0.199 0.000 0.271 359 T C 1.958 176.642 174.700 -0.027 0.000 1.085 359 T CA 1.725 63.802 62.100 -0.039 0.000 1.125 359 T CB -0.169 68.642 68.868 -0.095 0.000 0.874 359 T HN 0.676 nan 8.240 nan 0.000 0.494 360 Q N 0.154 119.951 119.800 -0.005 0.000 2.089 360 Q HA 0.192 4.651 4.340 0.199 0.000 0.195 360 Q C 2.779 178.789 176.000 0.016 0.000 0.963 360 Q CA 0.939 56.745 55.803 0.004 0.000 0.834 360 Q CB -0.184 28.565 28.738 0.018 0.000 0.906 360 Q HN 0.504 nan 8.270 nan 0.000 0.452 361 A N 1.645 124.477 122.820 0.019 0.000 1.978 361 A HA -0.207 4.232 4.320 0.199 0.000 0.220 361 A C 1.719 179.325 177.584 0.036 0.000 1.170 361 A CA 1.423 53.482 52.037 0.037 0.000 0.636 361 A CB -0.423 18.593 19.000 0.027 0.000 0.810 361 A HN 0.286 nan 8.150 nan 0.000 0.448 362 N N -0.123 118.588 118.700 0.018 0.000 2.270 362 N HA -0.103 4.756 4.740 0.199 0.000 0.181 362 N C 1.516 177.035 175.510 0.016 0.000 1.016 362 N CA 1.294 54.350 53.050 0.011 0.000 0.870 362 N CB -0.451 38.036 38.487 -0.001 0.000 0.979 362 N HN 0.692 nan 8.380 nan 0.000 0.431 363 N N 0.051 118.762 118.700 0.018 0.000 2.132 363 N HA -0.074 4.785 4.740 0.199 0.000 0.188 363 N C 1.849 177.389 175.510 0.050 0.000 1.069 363 N CA 2.192 55.256 53.050 0.023 0.000 0.887 363 N CB 0.164 38.660 38.487 0.014 0.000 1.059 363 N HN 0.137 nan 8.380 nan 0.000 0.453 364 S N -1.600 114.153 115.700 0.088 0.000 2.541 364 S HA 0.144 4.733 4.470 0.199 0.000 0.219 364 S C -0.230 174.550 174.600 0.299 0.000 1.025 364 S CA 0.188 58.494 58.200 0.176 0.000 0.917 364 S CB -0.073 63.264 63.200 0.227 0.000 0.859 364 S HN 0.667 nan 8.310 nan 0.000 0.584 365 H N 0.285 119.356 119.070 0.001 0.000 2.868 365 H HA 0.240 4.916 4.556 0.200 0.000 0.258 365 H C -1.004 174.327 175.328 0.005 0.000 1.271 365 H CA -0.896 55.154 56.048 0.002 0.000 1.607 365 H CB -0.430 29.332 29.762 0.001 0.000 1.874 365 H HN 0.647 nan 8.280 nan 0.000 0.487 366 I N 1.336 121.829 120.570 -0.128 0.000 2.638 366 I HA 0.504 4.793 4.170 0.199 0.000 0.286 366 I C 0.519 176.472 176.117 -0.274 0.000 1.088 366 I CA 0.142 61.334 61.300 -0.180 0.000 1.397 366 I CB 1.443 39.402 38.000 -0.069 0.000 1.414 366 I HN 0.791 nan 8.210 nan 0.000 0.566 367 T N 2.292 116.702 114.554 -0.239 0.000 2.902 367 T HA 0.479 4.948 4.350 0.199 0.000 0.280 367 T C -1.855 172.792 174.700 -0.089 0.000 0.992 367 T CA -1.734 60.257 62.100 -0.182 0.000 1.015 367 T CB 1.379 70.159 68.868 -0.147 0.000 1.044 367 T HN 0.531 nan 8.240 nan 0.000 0.520 368 P HA 0.000 nan 4.420 nan 0.000 0.228 368 P C 1.226 178.505 177.300 -0.034 0.000 1.151 368 P CA 0.658 63.740 63.100 -0.031 0.000 0.770 368 P CB 0.125 31.817 31.700 -0.013 0.000 0.786 369 Q N -1.525 118.250 119.800 -0.042 0.000 2.396 369 Q HA 0.027 4.487 4.340 0.199 0.000 0.209 369 Q C 1.250 177.219 176.000 -0.052 0.000 0.906 369 Q CA 0.743 56.523 55.803 -0.039 0.000 0.927 369 Q CB -0.410 28.309 28.738 -0.031 0.000 1.069 369 Q HN 0.275 nan 8.270 nan 0.000 0.523 370 D N 1.088 121.451 120.400 -0.061 0.000 2.091 370 D HA -0.076 4.683 4.640 0.199 0.000 0.199 370 D C 1.938 178.195 176.300 -0.072 0.000 0.980 370 D CA 0.472 54.432 54.000 -0.067 0.000 0.831 370 D CB -0.001 40.760 40.800 -0.066 0.000 0.987 370 D HN 0.110 nan 8.370 nan 0.000 0.460 371 L N 0.526 121.712 121.223 -0.063 0.000 2.013 371 L HA -0.242 4.218 4.340 0.199 0.000 0.212 371 L C 2.403 179.228 176.870 -0.075 0.000 1.073 371 L CA 1.455 56.258 54.840 -0.061 0.000 0.753 371 L CB -0.329 41.705 42.059 -0.043 0.000 0.890 371 L HN 0.024 nan 8.230 nan 0.000 0.432 372 S N -0.608 115.054 115.700 -0.062 0.000 2.365 372 S HA -0.249 4.340 4.470 0.199 0.000 0.225 372 S C 2.062 176.605 174.600 -0.094 0.000 1.039 372 S CA 1.583 59.745 58.200 -0.063 0.000 1.033 372 S CB -0.084 63.094 63.200 -0.036 0.000 0.887 372 S HN 0.323 nan 8.310 nan 0.000 0.447 373 M N 1.367 120.911 119.600 -0.093 0.000 2.082 373 M HA -0.122 4.477 4.480 0.199 0.000 0.258 373 M C 2.595 178.805 176.300 -0.149 0.000 1.071 373 M CA 1.927 57.159 55.300 -0.112 0.000 1.103 373 M CB -1.990 30.537 32.600 -0.121 0.000 1.307 373 M HN 0.500 nan 8.290 nan 0.000 0.409 374 A N -0.132 122.597 122.820 -0.152 0.000 1.892 374 A HA -0.257 4.182 4.320 0.199 0.000 0.218 374 A C 2.269 179.716 177.584 -0.227 0.000 1.188 374 A CA 2.350 54.288 52.037 -0.164 0.000 0.631 374 A CB -0.760 18.164 19.000 -0.126 0.000 0.822 374 A HN 0.469 nan 8.150 nan 0.000 0.447 375 M N -1.075 118.366 119.600 -0.263 0.000 2.108 375 M HA -0.193 4.406 4.480 0.199 0.000 0.261 375 M C 2.207 178.020 176.300 -0.811 0.000 1.066 375 M CA 1.606 56.616 55.300 -0.484 0.000 1.107 375 M CB -0.252 32.156 32.600 -0.320 0.000 1.356 375 M HN 0.373 nan 8.290 nan 0.000 0.406 376 Q N -0.374 119.167 119.800 -0.431 0.000 2.119 376 Q HA -0.185 4.274 4.340 0.199 0.000 0.201 376 Q C 2.092 177.971 176.000 -0.202 0.000 0.972 376 Q CA 1.455 57.085 55.803 -0.288 0.000 0.847 376 Q CB -0.426 28.254 28.738 -0.096 0.000 0.903 376 Q HN 0.574 nan 8.270 nan 0.000 0.433 377 K N 0.458 120.751 120.400 -0.178 0.000 2.148 377 K HA -0.045 4.395 4.320 0.199 0.000 0.204 377 K C 2.061 178.625 176.600 -0.060 0.000 1.050 377 K CA 0.572 56.802 56.287 -0.094 0.000 0.942 377 K CB -0.045 32.396 32.500 -0.098 0.000 0.724 377 K HN 0.087 nan 8.250 nan 0.000 0.446 378 I N 0.546 121.028 120.570 -0.146 0.000 2.179 378 I HA -0.305 3.984 4.170 0.199 0.000 0.242 378 I C 1.822 178.036 176.117 0.162 0.000 1.088 378 I CA 1.209 62.490 61.300 -0.033 0.000 1.357 378 I CB -0.372 37.562 38.000 -0.111 0.000 1.051 378 I HN 0.187 nan 8.210 nan 0.000 0.409 379 Y N 0.499 120.867 120.300 0.113 0.000 2.181 379 Y HA -0.277 4.445 4.550 0.286 0.000 0.288 379 Y C 2.661 178.668 175.900 0.178 0.000 1.146 379 Y CA 1.118 59.312 58.100 0.157 0.000 1.164 379 Y CB -1.294 37.224 38.460 0.098 0.000 0.982 379 Y HN 0.224 nan 8.280 nan 0.000 0.515 380 Q N 0.241 120.187 119.800 0.243 0.000 2.124 380 Q HA -0.121 4.338 4.340 0.199 0.000 0.202 380 Q C 1.976 178.067 176.000 0.151 0.000 0.977 380 Q CA 2.364 58.261 55.803 0.157 0.000 0.850 380 Q CB -0.434 28.357 28.738 0.088 0.000 0.901 380 Q HN 0.438 nan 8.270 nan 0.000 0.429 381 T N 0.164 114.832 114.554 0.191 0.000 2.867 381 T HA -0.095 4.375 4.350 0.199 0.000 0.268 381 T C 1.212 176.091 174.700 0.298 0.000 1.057 381 T CA 1.107 63.351 62.100 0.240 0.000 1.136 381 T CB -0.411 68.616 68.868 0.266 0.000 0.874 381 T HN 0.346 nan 8.240 nan 0.000 0.466 382 F N 1.922 121.997 119.950 0.208 0.000 2.163 382 F HA -0.021 4.459 4.527 -0.078 0.000 0.297 382 F C 2.203 178.002 175.800 -0.001 0.000 1.094 382 F CA 0.458 58.502 58.000 0.073 0.000 1.290 382 F CB -0.654 38.426 39.000 0.134 0.000 1.017 382 F HN -0.105 nan 8.300 nan 0.000 0.483 383 V N 0.676 120.557 119.914 -0.054 0.000 2.392 383 V HA -0.328 3.912 4.120 0.199 0.000 0.249 383 V C 2.743 178.731 176.094 -0.175 0.000 1.059 383 V CA 1.781 63.995 62.300 -0.143 0.000 1.051 383 V CB -1.589 30.244 31.823 0.017 0.000 0.658 383 V HN 0.487 nan 8.190 nan 0.000 0.455 384 A N -0.143 122.622 122.820 -0.093 0.000 1.877 384 A HA -0.203 4.236 4.320 0.199 0.000 0.216 384 A C 2.167 179.664 177.584 -0.146 0.000 1.186 384 A CA 2.127 54.119 52.037 -0.074 0.000 0.620 384 A CB -0.619 18.380 19.000 -0.003 0.000 0.822 384 A HN 0.458 nan 8.150 nan 0.000 0.443 385 L N -0.058 121.021 121.223 -0.241 0.000 2.012 385 L HA -0.101 4.358 4.340 0.199 0.000 0.210 385 L C 2.670 179.337 176.870 -0.339 0.000 1.073 385 L CA 2.390 57.030 54.840 -0.333 0.000 0.748 385 L CB -0.916 40.760 42.059 -0.638 0.000 0.891 385 L HN 0.359 nan 8.230 nan 0.000 0.431 386 A N -0.320 122.187 122.820 -0.522 0.000 1.917 386 A HA -0.224 4.216 4.320 0.199 0.000 0.219 386 A C 2.479 179.934 177.584 -0.215 0.000 1.182 386 A CA 2.291 54.063 52.037 -0.442 0.000 0.633 386 A CB -1.333 17.313 19.000 -0.590 0.000 0.819 386 A HN 0.651 nan 8.150 nan 0.000 0.448 387 A N -1.340 121.380 122.820 -0.167 0.000 1.908 387 A HA -0.205 4.234 4.320 0.199 0.000 0.218 387 A C 2.146 179.696 177.584 -0.057 0.000 1.181 387 A CA 1.717 53.702 52.037 -0.086 0.000 0.627 387 A CB -0.480 18.482 19.000 -0.063 0.000 0.818 387 A HN 0.537 nan 8.150 nan 0.000 0.445 388 Q N -0.205 119.557 119.800 -0.064 0.000 2.050 388 Q HA -0.118 4.342 4.340 0.199 0.000 0.202 388 Q C 2.263 178.264 176.000 0.002 0.000 0.980 388 Q CA 1.433 57.222 55.803 -0.023 0.000 0.840 388 Q CB -0.530 28.194 28.738 -0.023 0.000 0.898 388 Q HN 0.741 nan 8.270 nan 0.000 0.424 389 L N 0.590 121.804 121.223 -0.016 0.000 2.012 389 L HA -0.250 4.210 4.340 0.199 0.000 0.210 389 L C 2.646 179.526 176.870 0.017 0.000 1.073 389 L CA 1.472 56.319 54.840 0.013 0.000 0.748 389 L CB -0.637 41.412 42.059 -0.018 0.000 0.891 389 L HN 0.233 nan 8.230 nan 0.000 0.431 390 Q N 0.107 119.903 119.800 -0.006 0.000 2.152 390 Q HA -0.229 4.230 4.340 0.199 0.000 0.206 390 Q C 2.311 178.358 176.000 0.079 0.000 0.985 390 Q CA 2.354 58.180 55.803 0.039 0.000 0.863 390 Q CB -0.416 28.323 28.738 0.002 0.000 0.904 390 Q HN 0.375 nan 8.270 nan 0.000 0.422 391 S N -0.816 114.907 115.700 0.038 0.000 2.348 391 S HA -0.098 4.491 4.470 0.199 0.000 0.221 391 S C 1.891 176.509 174.600 0.030 0.000 1.033 391 S CA 1.358 59.579 58.200 0.035 0.000 1.010 391 S CB -0.409 62.804 63.200 0.021 0.000 0.891 391 S HN 0.525 nan 8.310 nan 0.000 0.442 392 I N 0.929 121.508 120.570 0.017 0.000 2.264 392 I HA -0.189 4.100 4.170 0.199 0.000 0.248 392 I C 2.506 178.616 176.117 -0.012 0.000 1.111 392 I CA 1.849 63.133 61.300 -0.027 0.000 1.382 392 I CB -0.576 37.385 38.000 -0.066 0.000 1.060 392 I HN 0.502 nan 8.210 nan 0.000 0.418 393 H N 1.197 120.240 119.070 -0.045 0.000 2.387 393 H HA -0.151 4.527 4.556 0.204 0.000 0.299 393 H C 2.066 177.396 175.328 0.003 0.000 1.090 393 H CA 1.838 57.869 56.048 -0.028 0.000 1.332 393 H CB 0.050 29.794 29.762 -0.030 0.000 1.386 393 H HN 0.324 nan 8.280 nan 0.000 0.516 394 E N -0.344 119.778 120.200 -0.130 0.000 2.072 394 E HA -0.151 4.318 4.350 0.199 0.000 0.191 394 E C 1.892 178.438 176.600 -0.091 0.000 0.985 394 E CA 1.016 57.334 56.400 -0.138 0.000 0.801 394 E CB 0.033 29.730 29.700 -0.004 0.000 0.750 394 E HN 0.559 nan 8.360 nan 0.000 0.452 395 N N 0.581 119.272 118.700 -0.016 0.000 2.120 395 N HA -0.141 4.718 4.740 0.199 0.000 0.188 395 N C 2.015 177.556 175.510 0.052 0.000 1.024 395 N CA 1.492 54.588 53.050 0.076 0.000 0.852 395 N CB -0.486 38.067 38.487 0.110 0.000 1.003 395 N HN 0.165 nan 8.380 nan 0.000 0.424 396 V N -1.161 118.742 119.914 -0.019 0.000 3.305 396 V HA 0.053 4.292 4.120 0.199 0.000 0.269 396 V C 1.910 177.966 176.094 -0.064 0.000 1.157 396 V CA 1.179 63.485 62.300 0.010 0.000 1.157 396 V CB -0.516 31.346 31.823 0.066 0.000 0.772 396 V HN 0.165 nan 8.190 nan 0.000 0.498 397 K N 0.132 120.442 120.400 -0.150 0.000 2.137 397 K HA 0.054 4.493 4.320 0.199 0.000 0.202 397 K C 1.969 178.544 176.600 -0.041 0.000 1.052 397 K CA 1.203 57.394 56.287 -0.159 0.000 0.961 397 K CB 0.180 32.509 32.500 -0.284 0.000 0.741 397 K HN 0.424 nan 8.250 nan 0.000 0.452 398 V N 1.650 121.562 119.914 -0.003 0.000 2.358 398 V HA -0.225 4.014 4.120 0.199 0.000 0.246 398 V C 2.198 178.336 176.094 0.074 0.000 1.047 398 V CA 1.167 63.492 62.300 0.042 0.000 1.035 398 V CB -0.287 31.576 31.823 0.067 0.000 0.658 398 V HN 0.242 nan 8.190 nan 0.000 0.452 399 L N 0.062 121.341 121.223 0.095 0.000 2.046 399 L HA -0.145 4.315 4.340 0.199 0.000 0.208 399 L C 2.390 179.314 176.870 0.090 0.000 1.077 399 L CA 1.898 56.801 54.840 0.104 0.000 0.747 399 L CB -1.080 41.036 42.059 0.095 0.000 0.896 399 L HN 0.302 nan 8.230 nan 0.000 0.432 400 K N 0.092 120.524 120.400 0.053 0.000 2.063 400 K HA -0.184 4.256 4.320 0.199 0.000 0.208 400 K C 2.005 178.686 176.600 0.135 0.000 1.048 400 K CA 1.572 57.911 56.287 0.087 0.000 0.928 400 K CB -0.135 32.388 32.500 0.039 0.000 0.713 400 K HN 0.368 nan 8.250 nan 0.000 0.442 401 E N -0.324 119.924 120.200 0.080 0.000 2.031 401 E HA -0.237 4.233 4.350 0.199 0.000 0.193 401 E C 2.145 178.791 176.600 0.076 0.000 0.994 401 E CA 1.238 57.673 56.400 0.059 0.000 0.800 401 E CB -0.117 29.601 29.700 0.029 0.000 0.752 401 E HN 0.243 nan 8.360 nan 0.000 0.447 402 Q N 0.073 119.937 119.800 0.106 0.000 2.062 402 Q HA -0.260 4.200 4.340 0.199 0.000 0.209 402 Q C 1.887 178.033 176.000 0.244 0.000 0.996 402 Q CA 1.943 57.835 55.803 0.148 0.000 0.859 402 Q CB -0.626 28.227 28.738 0.193 0.000 0.920 402 Q HN 0.389 nan 8.270 nan 0.000 0.415 403 Y N 0.407 120.781 120.300 0.124 0.000 2.014 403 Y HA -0.289 4.380 4.550 0.198 0.000 0.272 403 Y C 1.801 177.772 175.900 0.118 0.000 1.164 403 Y CA 2.137 60.310 58.100 0.122 0.000 1.114 403 Y CB -0.797 37.684 38.460 0.034 0.000 0.961 403 Y HN 0.177 nan 8.280 nan 0.000 0.489 404 L N -0.546 120.569 121.223 -0.180 0.000 2.089 404 L HA -0.340 4.120 4.340 0.199 0.000 0.213 404 L C 2.543 179.311 176.870 -0.171 0.000 1.079 404 L CA 1.619 56.284 54.840 -0.293 0.000 0.758 404 L CB -1.060 40.931 42.059 -0.113 0.000 0.891 404 L HN 0.244 nan 8.230 nan 0.000 0.433 405 S N -0.897 114.750 115.700 -0.089 0.000 2.378 405 S HA -0.234 4.355 4.470 0.199 0.000 0.221 405 S C 1.870 176.412 174.600 -0.097 0.000 1.037 405 S CA 1.608 59.734 58.200 -0.123 0.000 1.069 405 S CB -0.519 62.559 63.200 -0.202 0.000 1.006 405 S HN 0.312 nan 8.310 nan 0.000 0.423 406 Y N 1.446 121.760 120.300 0.023 0.000 2.241 406 Y HA -0.159 4.510 4.550 0.198 0.000 0.286 406 Y C 2.584 178.555 175.900 0.118 0.000 1.166 406 Y CA 1.551 59.726 58.100 0.125 0.000 1.203 406 Y CB -0.318 38.179 38.460 0.061 0.000 0.977 406 Y HN 0.166 nan 8.280 nan 0.000 0.529 407 R N 0.737 121.252 120.500 0.025 0.000 2.090 407 R HA -0.135 4.325 4.340 0.199 0.000 0.228 407 R C 2.311 178.607 176.300 -0.006 0.000 1.110 407 R CA 1.368 57.419 56.100 -0.081 0.000 0.973 407 R CB -0.144 29.902 30.300 -0.423 0.000 0.869 407 R HN 0.209 nan 8.270 nan 0.000 0.440 408 K N 0.172 120.554 120.400 -0.031 0.000 2.217 408 K HA -0.126 4.313 4.320 0.199 0.000 0.202 408 K C 2.019 178.617 176.600 -0.003 0.000 1.051 408 K CA 1.177 57.448 56.287 -0.027 0.000 0.952 408 K CB -0.007 32.463 32.500 -0.050 0.000 0.736 408 K HN 0.213 nan 8.250 nan 0.000 0.453 409 M N -0.261 119.362 119.600 0.038 0.000 2.077 409 M HA -0.113 4.486 4.480 0.199 0.000 0.261 409 M C 0.848 177.093 176.300 -0.091 0.000 1.070 409 M CA 1.738 57.021 55.300 -0.027 0.000 1.125 409 M CB 0.079 32.699 32.600 0.033 0.000 1.339 409 M HN 0.053 nan 8.290 nan 0.000 0.409 410 F N 0.148 120.107 119.950 0.015 0.000 2.765 410 F HA 0.350 4.996 4.527 0.199 0.000 0.302 410 F C 0.260 176.061 175.800 0.003 0.000 1.111 410 F CA 0.137 58.148 58.000 0.019 0.000 1.359 410 F CB -0.081 38.942 39.000 0.039 0.000 1.097 410 F HN 0.033 nan 8.300 nan 0.000 0.577 411 L N 0.000 121.302 121.223 0.132 0.000 2.949 411 L HA 0.000 4.459 4.340 0.199 0.000 0.249 411 L CA 0.000 54.882 54.840 0.069 0.000 0.813 411 L CB 0.000 42.093 42.059 0.057 0.000 0.961 411 L HN 0.000 nan 8.230 nan 0.000 0.502