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_C 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 0.000 176.306 176.300 0.010 0.000 1.140 326 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 326 M CB 0.000 32.600 32.600 0.001 0.000 1.302 327 A N 2.648 125.485 122.820 0.027 0.000 2.622 327 A HA 0.349 4.703 4.320 0.057 0.000 0.235 327 A C -1.097 176.534 177.584 0.079 0.000 1.013 327 A CA 0.353 52.411 52.037 0.035 0.000 0.765 327 A CB -1.009 18.011 19.000 0.034 0.000 0.921 327 A HN 0.670 nan 8.150 nan 0.000 0.506 328 P HA -0.206 nan 4.420 nan 0.000 0.215 328 P C 1.624 179.026 177.300 0.169 0.000 1.157 328 P CA 2.418 65.587 63.100 0.114 0.000 0.874 328 P CB 0.118 31.844 31.700 0.042 0.000 0.790 329 A N -0.665 122.219 122.820 0.108 0.000 2.014 329 A HA -0.160 4.194 4.320 0.057 0.000 0.218 329 A C 1.899 179.585 177.584 0.170 0.000 1.163 329 A CA 1.648 53.765 52.037 0.132 0.000 0.652 329 A CB -1.069 17.971 19.000 0.066 0.000 0.808 329 A HN 0.096 nan 8.150 nan 0.000 0.449 330 D N -1.851 118.635 120.400 0.144 0.000 2.194 330 D HA -0.078 4.596 4.640 0.057 0.000 0.204 330 D C 1.561 177.964 176.300 0.171 0.000 0.964 330 D CA 1.012 55.087 54.000 0.126 0.000 0.846 330 D CB -0.260 40.597 40.800 0.095 0.000 0.962 330 D HN 0.572 nan 8.370 nan 0.000 0.490 331 Y N 0.549 120.897 120.300 0.080 0.000 2.263 331 Y HA -0.154 4.431 4.550 0.058 0.000 0.292 331 Y C 1.970 177.937 175.900 0.112 0.000 1.130 331 Y CA 0.812 58.959 58.100 0.079 0.000 1.179 331 Y CB -0.413 38.094 38.460 0.078 0.000 0.998 331 Y HN -0.161 nan 8.280 nan 0.000 0.532 332 F N 1.173 121.104 119.950 -0.031 0.000 2.084 332 F HA -0.109 4.450 4.527 0.054 0.000 0.296 332 F C 2.701 178.430 175.800 -0.118 0.000 1.111 332 F CA 2.064 59.986 58.000 -0.130 0.000 1.224 332 F CB -0.738 38.235 39.000 -0.044 0.000 0.991 332 F HN -0.047 nan 8.300 nan 0.000 0.471 333 R N -0.154 120.309 120.500 -0.061 0.000 2.211 333 R HA -0.146 4.228 4.340 0.057 0.000 0.240 333 R C 1.851 178.053 176.300 -0.164 0.000 1.144 333 R CA 1.577 57.599 56.100 -0.131 0.000 0.992 333 R CB -0.380 29.918 30.300 -0.004 0.000 0.869 333 R HN 0.334 nan 8.270 nan 0.000 0.462 334 V N 0.590 120.410 119.914 -0.156 0.000 2.500 334 V HA -0.147 4.007 4.120 0.057 0.000 0.243 334 V C 2.269 178.239 176.094 -0.207 0.000 1.039 334 V CA 1.064 63.282 62.300 -0.136 0.000 1.053 334 V CB -0.191 31.587 31.823 -0.075 0.000 0.695 334 V HN 0.272 nan 8.190 nan 0.000 0.463 335 L N -0.303 120.714 121.223 -0.343 0.000 1.955 335 L HA -0.190 4.184 4.340 0.057 0.000 0.213 335 L C 2.537 179.250 176.870 -0.261 0.000 1.072 335 L CA 1.576 56.216 54.840 -0.334 0.000 0.755 335 L CB -1.007 40.789 42.059 -0.438 0.000 0.888 335 L HN 0.161 nan 8.230 nan 0.000 0.432 336 V N -0.205 119.444 119.914 -0.442 0.000 2.313 336 V HA -0.367 3.787 4.120 0.057 0.000 0.253 336 V C 2.545 178.593 176.094 -0.077 0.000 1.070 336 V CA 2.264 64.372 62.300 -0.321 0.000 1.057 336 V CB -0.570 30.924 31.823 -0.549 0.000 0.653 336 V HN 0.510 nan 8.190 nan 0.000 0.450 337 Q N -0.147 119.586 119.800 -0.112 0.000 2.046 337 Q HA -0.191 4.183 4.340 0.057 0.000 0.200 337 Q C 2.252 178.233 176.000 -0.032 0.000 0.975 337 Q CA 1.806 57.575 55.803 -0.057 0.000 0.836 337 Q CB -0.389 28.312 28.738 -0.061 0.000 0.896 337 Q HN 0.697 nan 8.270 nan 0.000 0.428 338 Q N -0.911 118.867 119.800 -0.036 0.000 2.197 338 Q HA -0.188 4.186 4.340 0.057 0.000 0.207 338 Q C 1.872 177.884 176.000 0.021 0.000 0.984 338 Q CA 1.422 57.215 55.803 -0.017 0.000 0.869 338 Q CB -0.347 28.376 28.738 -0.026 0.000 0.906 338 Q HN 0.422 nan 8.270 nan 0.000 0.426 339 F N 2.018 121.903 119.950 -0.109 0.000 2.134 339 F HA -0.154 4.398 4.527 0.043 0.000 0.299 339 F C 1.883 177.645 175.800 -0.063 0.000 1.097 339 F CA 1.499 59.444 58.000 -0.091 0.000 1.264 339 F CB -0.055 38.878 39.000 -0.113 0.000 1.001 339 F HN 0.005 nan 8.300 nan 0.000 0.479 340 E N -0.118 119.972 120.200 -0.183 0.000 2.047 340 E HA -0.158 4.226 4.350 0.057 0.000 0.191 340 E C 2.262 178.743 176.600 -0.198 0.000 0.987 340 E CA 1.634 57.883 56.400 -0.252 0.000 0.799 340 E CB -0.450 29.194 29.700 -0.094 0.000 0.752 340 E HN 0.310 nan 8.360 nan 0.000 0.449 341 V N 1.263 121.106 119.914 -0.119 0.000 2.913 341 V HA -0.211 3.943 4.120 0.057 0.000 0.260 341 V C 2.188 178.227 176.094 -0.091 0.000 1.098 341 V CA 1.400 63.650 62.300 -0.084 0.000 1.121 341 V CB -0.394 31.398 31.823 -0.051 0.000 0.714 341 V HN 0.150 nan 8.190 nan 0.000 0.487 342 Q N -0.204 119.515 119.800 -0.135 0.000 2.096 342 Q HA -0.045 4.329 4.340 0.057 0.000 0.197 342 Q C 1.929 177.857 176.000 -0.121 0.000 0.964 342 Q CA 1.445 57.178 55.803 -0.116 0.000 0.838 342 Q CB -0.272 28.397 28.738 -0.116 0.000 0.906 342 Q HN 0.496 nan 8.270 nan 0.000 0.444 343 L N 0.274 121.348 121.223 -0.248 0.000 2.217 343 L HA -0.119 4.255 4.340 0.057 0.000 0.211 343 L C 2.069 178.928 176.870 -0.019 0.000 1.107 343 L CA 1.430 56.183 54.840 -0.145 0.000 0.783 343 L CB -0.293 41.580 42.059 -0.310 0.000 0.919 343 L HN 0.258 nan 8.230 nan 0.000 0.442 344 Q N -1.372 118.391 119.800 -0.062 0.000 2.046 344 Q HA -0.198 4.176 4.340 0.057 0.000 0.200 344 Q C 2.175 178.168 176.000 -0.013 0.000 0.975 344 Q CA 1.137 56.918 55.803 -0.037 0.000 0.836 344 Q CB -0.136 28.574 28.738 -0.047 0.000 0.896 344 Q HN 0.428 nan 8.270 nan 0.000 0.428 345 Q N -0.292 119.506 119.800 -0.003 0.000 2.124 345 Q HA -0.192 4.182 4.340 0.057 0.000 0.202 345 Q C 1.870 177.901 176.000 0.051 0.000 0.977 345 Q CA 1.290 57.102 55.803 0.014 0.000 0.850 345 Q CB -0.413 28.333 28.738 0.014 0.000 0.901 345 Q HN 0.443 nan 8.270 nan 0.000 0.429 346 Y N 1.605 121.873 120.300 -0.054 0.000 2.089 346 Y HA -0.204 4.388 4.550 0.070 0.000 0.282 346 Y C 2.491 178.380 175.900 -0.018 0.000 1.139 346 Y CA 1.842 59.922 58.100 -0.033 0.000 1.123 346 Y CB -0.363 38.072 38.460 -0.041 0.000 0.980 346 Y HN -0.016 nan 8.280 nan 0.000 0.493 347 R N 0.213 120.639 120.500 -0.123 0.000 2.117 347 R HA -0.263 4.111 4.340 0.057 0.000 0.243 347 R C 2.206 178.411 176.300 -0.158 0.000 1.143 347 R CA 2.235 58.225 56.100 -0.182 0.000 0.968 347 R CB -0.236 30.023 30.300 -0.068 0.000 0.863 347 R HN 0.588 nan 8.270 nan 0.000 0.444 348 Q N -0.212 119.528 119.800 -0.100 0.000 2.050 348 Q HA -0.208 4.166 4.340 0.057 0.000 0.202 348 Q C 2.267 178.215 176.000 -0.086 0.000 0.980 348 Q CA 1.707 57.466 55.803 -0.073 0.000 0.840 348 Q CB -0.093 28.620 28.738 -0.042 0.000 0.898 348 Q HN 0.486 nan 8.270 nan 0.000 0.424 349 Q N 0.311 120.052 119.800 -0.099 0.000 2.112 349 Q HA -0.187 4.187 4.340 0.057 0.000 0.206 349 Q C 2.137 178.063 176.000 -0.124 0.000 0.987 349 Q CA 1.238 56.988 55.803 -0.088 0.000 0.858 349 Q CB -0.210 28.491 28.738 -0.061 0.000 0.905 349 Q HN 0.458 nan 8.270 nan 0.000 0.420 350 I N 0.569 121.006 120.570 -0.221 0.000 2.286 350 I HA -0.248 3.956 4.170 0.057 0.000 0.248 350 I C 2.104 178.154 176.117 -0.111 0.000 1.115 350 I CA 1.103 62.287 61.300 -0.194 0.000 1.392 350 I CB -0.203 37.625 38.000 -0.286 0.000 1.065 350 I HN 0.237 nan 8.210 nan 0.000 0.418 351 E N 0.595 120.735 120.200 -0.100 0.000 2.077 351 E HA -0.282 4.102 4.350 0.057 0.000 0.193 351 E C 2.078 178.657 176.600 -0.035 0.000 0.989 351 E CA 1.227 57.591 56.400 -0.060 0.000 0.800 351 E CB -0.047 29.621 29.700 -0.054 0.000 0.746 351 E HN 0.420 nan 8.360 nan 0.000 0.452 352 E N 0.692 120.873 120.200 -0.033 0.000 2.160 352 E HA -0.207 4.177 4.350 0.057 0.000 0.195 352 E C 2.083 178.698 176.600 0.025 0.000 0.991 352 E CA 0.653 57.050 56.400 -0.005 0.000 0.810 352 E CB 0.025 29.721 29.700 -0.006 0.000 0.742 352 E HN 0.226 nan 8.360 nan 0.000 0.466 353 L N 0.587 121.808 121.223 -0.003 0.000 2.044 353 L HA -0.153 4.221 4.340 0.057 0.000 0.205 353 L C 2.197 179.077 176.870 0.017 0.000 1.075 353 L CA 1.484 56.324 54.840 -0.000 0.000 0.747 353 L CB -0.280 41.751 42.059 -0.047 0.000 0.903 353 L HN 0.226 nan 8.230 nan 0.000 0.435 354 E N 0.037 120.233 120.200 -0.006 0.000 2.058 354 E HA -0.275 4.109 4.350 0.057 0.000 0.194 354 E C 1.792 178.403 176.600 0.019 0.000 0.997 354 E CA 1.776 58.175 56.400 -0.002 0.000 0.801 354 E CB -0.291 29.399 29.700 -0.016 0.000 0.746 354 E HN 0.632 nan 8.360 nan 0.000 0.450 355 N N -0.059 118.652 118.700 0.018 0.000 2.061 355 N HA -0.222 4.552 4.740 0.057 0.000 0.193 355 N C 2.041 177.573 175.510 0.037 0.000 1.030 355 N CA 0.966 54.024 53.050 0.014 0.000 0.856 355 N CB -0.211 38.275 38.487 -0.001 0.000 1.023 355 N HN 0.187 nan 8.380 nan 0.000 0.424 356 H N 1.578 120.630 119.070 -0.031 0.000 2.321 356 H HA -0.032 4.559 4.556 0.058 0.000 0.300 356 H C 2.203 177.512 175.328 -0.030 0.000 1.087 356 H CA 1.237 57.267 56.048 -0.030 0.000 1.319 356 H CB -0.403 29.339 29.762 -0.034 0.000 1.379 356 H HN 0.183 nan 8.280 nan 0.000 0.501 357 L N -0.044 121.287 121.223 0.180 0.000 2.042 357 L HA -0.205 4.169 4.340 0.057 0.000 0.210 357 L C 2.972 179.879 176.870 0.062 0.000 1.076 357 L CA 1.165 56.059 54.840 0.091 0.000 0.749 357 L CB -0.662 41.410 42.059 0.021 0.000 0.893 357 L HN 0.294 nan 8.230 nan 0.000 0.432 358 A N -0.784 122.060 122.820 0.040 0.000 1.902 358 A HA -0.198 4.156 4.320 0.057 0.000 0.217 358 A C 2.340 179.931 177.584 0.012 0.000 1.181 358 A CA 2.267 54.315 52.037 0.019 0.000 0.623 358 A CB -0.840 18.164 19.000 0.007 0.000 0.818 358 A HN 0.352 nan 8.150 nan 0.000 0.443 359 T N -0.130 114.423 114.554 -0.001 0.000 2.622 359 T HA -0.208 4.176 4.350 0.057 0.000 0.266 359 T C 2.123 176.820 174.700 -0.005 0.000 1.047 359 T CA 1.895 63.978 62.100 -0.028 0.000 1.159 359 T CB -0.312 68.497 68.868 -0.098 0.000 0.863 359 T HN 0.608 nan 8.240 nan 0.000 0.422 360 Q N 0.311 120.125 119.800 0.024 0.000 2.077 360 Q HA -0.134 4.240 4.340 0.057 0.000 0.206 360 Q C 2.629 178.651 176.000 0.038 0.000 0.989 360 Q CA 1.628 57.456 55.803 0.042 0.000 0.853 360 Q CB -0.343 28.444 28.738 0.082 0.000 0.907 360 Q HN 0.558 nan 8.270 nan 0.000 0.418 361 A N 0.858 123.700 122.820 0.035 0.000 1.972 361 A HA -0.228 4.126 4.320 0.057 0.000 0.219 361 A C 1.594 179.202 177.584 0.040 0.000 1.169 361 A CA 1.703 53.765 52.037 0.041 0.000 0.635 361 A CB -0.646 18.373 19.000 0.030 0.000 0.810 361 A HN 0.428 nan 8.150 nan 0.000 0.446 362 N N -0.156 118.559 118.700 0.025 0.000 2.080 362 N HA -0.155 4.619 4.740 0.057 0.000 0.189 362 N C 1.486 177.008 175.510 0.020 0.000 1.036 362 N CA 1.273 54.333 53.050 0.016 0.000 0.846 362 N CB -0.198 38.291 38.487 0.004 0.000 1.015 362 N HN 0.451 nan 8.380 nan 0.000 0.423 363 N N 0.368 119.081 118.700 0.021 0.000 2.004 363 N HA -0.129 4.645 4.740 0.057 0.000 0.196 363 N C 1.791 177.327 175.510 0.043 0.000 1.064 363 N CA 1.956 55.020 53.050 0.024 0.000 0.855 363 N CB -0.495 38.005 38.487 0.021 0.000 1.056 363 N HN 0.272 nan 8.380 nan 0.000 0.423 364 S N -0.949 114.798 115.700 0.078 0.000 3.152 364 S HA 0.206 4.710 4.470 0.057 0.000 0.173 364 S C -0.018 174.707 174.600 0.207 0.000 0.751 364 S CA -0.234 58.045 58.200 0.132 0.000 0.933 364 S CB 0.300 63.623 63.200 0.204 0.000 0.877 364 S HN 0.569 nan 8.310 nan 0.000 0.766 365 H N -0.169 118.905 119.070 0.007 0.000 3.064 365 H HA 0.548 5.138 4.556 0.058 0.000 0.352 365 H C -1.511 173.823 175.328 0.010 0.000 1.260 365 H CA -1.284 54.768 56.048 0.007 0.000 1.160 365 H CB 0.062 29.826 29.762 0.004 0.000 1.879 365 H HN 0.497 nan 8.280 nan 0.000 0.544 366 I N 2.176 122.656 120.570 -0.151 0.000 2.575 366 I HA 0.217 4.421 4.170 0.057 0.000 0.285 366 I C 1.077 176.989 176.117 -0.342 0.000 1.085 366 I CA 0.056 61.233 61.300 -0.204 0.000 1.403 366 I CB 1.393 39.342 38.000 -0.084 0.000 1.409 366 I HN 0.779 nan 8.210 nan 0.000 0.557 367 T N 2.154 116.533 114.554 -0.292 0.000 2.950 367 T HA 0.413 4.797 4.350 0.057 0.000 0.288 367 T C -2.135 172.497 174.700 -0.115 0.000 1.035 367 T CA -2.026 59.935 62.100 -0.232 0.000 1.028 367 T CB 2.024 70.759 68.868 -0.220 0.000 1.109 367 T HN 0.228 nan 8.240 nan 0.000 0.514 368 P HA -0.120 nan 4.420 nan 0.000 0.216 368 P C 1.586 178.854 177.300 -0.054 0.000 1.150 368 P CA 1.003 64.075 63.100 -0.047 0.000 0.843 368 P CB 0.107 31.793 31.700 -0.024 0.000 0.787 369 Q N -0.130 119.636 119.800 -0.056 0.000 2.170 369 Q HA -0.168 4.206 4.340 0.057 0.000 0.203 369 Q C 1.505 177.460 176.000 -0.076 0.000 0.976 369 Q CA 1.761 57.531 55.803 -0.055 0.000 0.858 369 Q CB -1.055 27.656 28.738 -0.046 0.000 0.907 369 Q HN 0.165 nan 8.270 nan 0.000 0.433 370 D N -0.309 120.036 120.400 -0.092 0.000 2.084 370 D HA -0.118 4.555 4.640 0.057 0.000 0.196 370 D C 1.841 178.073 176.300 -0.114 0.000 0.985 370 D CA 0.802 54.736 54.000 -0.111 0.000 0.826 370 D CB -0.307 40.424 40.800 -0.115 0.000 0.978 370 D HN 0.252 nan 8.370 nan 0.000 0.456 371 L N 0.716 121.883 121.223 -0.094 0.000 2.013 371 L HA -0.255 4.119 4.340 0.057 0.000 0.212 371 L C 2.361 179.170 176.870 -0.101 0.000 1.073 371 L CA 1.252 56.040 54.840 -0.086 0.000 0.753 371 L CB -0.244 41.778 42.059 -0.061 0.000 0.890 371 L HN 0.017 nan 8.230 nan 0.000 0.432 372 S N -0.358 115.288 115.700 -0.091 0.000 2.353 372 S HA -0.254 4.250 4.470 0.057 0.000 0.222 372 S C 1.850 176.368 174.600 -0.138 0.000 1.035 372 S CA 1.806 59.945 58.200 -0.101 0.000 1.025 372 S CB -0.289 62.870 63.200 -0.067 0.000 0.902 372 S HN 0.369 nan 8.310 nan 0.000 0.440 373 M N 1.062 120.586 119.600 -0.127 0.000 2.192 373 M HA -0.206 4.308 4.480 0.057 0.000 0.259 373 M C 2.353 178.548 176.300 -0.175 0.000 1.071 373 M CA 1.534 56.749 55.300 -0.142 0.000 1.082 373 M CB -0.654 31.860 32.600 -0.143 0.000 1.373 373 M HN 0.426 nan 8.290 nan 0.000 0.408 374 A N -0.023 122.690 122.820 -0.178 0.000 1.854 374 A HA -0.133 4.221 4.320 0.057 0.000 0.214 374 A C 2.049 179.499 177.584 -0.224 0.000 1.192 374 A CA 1.388 53.318 52.037 -0.178 0.000 0.611 374 A CB -0.539 18.375 19.000 -0.143 0.000 0.832 374 A HN 0.348 nan 8.150 nan 0.000 0.442 375 M N -0.261 119.183 119.600 -0.260 0.000 2.089 375 M HA -0.244 4.270 4.480 0.057 0.000 0.257 375 M C 2.252 178.031 176.300 -0.868 0.000 1.071 375 M CA 2.052 57.080 55.300 -0.453 0.000 1.096 375 M CB -0.577 31.829 32.600 -0.325 0.000 1.330 375 M HN 0.609 nan 8.290 nan 0.000 0.403 376 Q N -0.606 118.862 119.800 -0.554 0.000 1.993 376 Q HA -0.274 4.100 4.340 0.057 0.000 0.202 376 Q C 2.089 177.914 176.000 -0.292 0.000 0.984 376 Q CA 1.974 57.518 55.803 -0.431 0.000 0.837 376 Q CB -0.183 28.441 28.738 -0.190 0.000 0.902 376 Q HN 0.245 nan 8.270 nan 0.000 0.423 377 K N 0.528 120.809 120.400 -0.199 0.000 2.127 377 K HA -0.175 4.179 4.320 0.057 0.000 0.208 377 K C 1.832 178.396 176.600 -0.061 0.000 1.047 377 K CA 1.272 57.495 56.287 -0.106 0.000 0.927 377 K CB -0.380 32.054 32.500 -0.111 0.000 0.716 377 K HN 0.232 nan 8.250 nan 0.000 0.450 378 I N 0.142 120.637 120.570 -0.124 0.000 2.133 378 I HA -0.293 3.911 4.170 0.057 0.000 0.238 378 I C 2.103 178.341 176.117 0.201 0.000 1.074 378 I CA 1.611 62.918 61.300 0.012 0.000 1.342 378 I CB -1.258 36.732 38.000 -0.017 0.000 1.053 378 I HN 0.248 nan 8.210 nan 0.000 0.404 379 Y N 0.954 121.315 120.300 0.101 0.000 2.097 379 Y HA -0.363 4.229 4.550 0.071 0.000 0.282 379 Y C 2.890 178.896 175.900 0.176 0.000 1.152 379 Y CA 1.253 59.438 58.100 0.143 0.000 1.136 379 Y CB -0.726 37.785 38.460 0.085 0.000 0.975 379 Y HN 0.309 nan 8.280 nan 0.000 0.498 380 Q N 0.598 120.542 119.800 0.239 0.000 2.062 380 Q HA -0.226 4.148 4.340 0.057 0.000 0.209 380 Q C 1.946 178.041 176.000 0.159 0.000 0.996 380 Q CA 2.616 58.512 55.803 0.156 0.000 0.859 380 Q CB -0.506 28.279 28.738 0.077 0.000 0.920 380 Q HN 0.341 nan 8.270 nan 0.000 0.415 381 T N 0.441 115.102 114.554 0.178 0.000 2.759 381 T HA -0.155 4.229 4.350 0.057 0.000 0.269 381 T C 1.207 176.091 174.700 0.307 0.000 1.042 381 T CA 1.367 63.600 62.100 0.221 0.000 1.140 381 T CB -0.420 68.573 68.868 0.208 0.000 0.864 381 T HN 0.419 nan 8.240 nan 0.000 0.455 382 F N 1.623 121.704 119.950 0.219 0.000 2.113 382 F HA -0.059 4.447 4.527 -0.034 0.000 0.297 382 F C 2.202 178.026 175.800 0.040 0.000 1.103 382 F CA 0.629 58.705 58.000 0.127 0.000 1.248 382 F CB -0.618 38.464 39.000 0.136 0.000 0.999 382 F HN -0.098 nan 8.300 nan 0.000 0.475 383 V N 0.778 120.710 119.914 0.031 0.000 2.332 383 V HA -0.343 3.811 4.120 0.057 0.000 0.248 383 V C 2.756 178.756 176.094 -0.156 0.000 1.055 383 V CA 1.890 64.140 62.300 -0.083 0.000 1.038 383 V CB -1.671 30.193 31.823 0.068 0.000 0.651 383 V HN 0.496 nan 8.190 nan 0.000 0.450 384 A N -0.479 122.294 122.820 -0.078 0.000 1.969 384 A HA -0.147 4.207 4.320 0.057 0.000 0.218 384 A C 2.121 179.621 177.584 -0.140 0.000 1.169 384 A CA 1.793 53.789 52.037 -0.069 0.000 0.635 384 A CB -0.453 18.546 19.000 -0.001 0.000 0.810 384 A HN 0.459 nan 8.150 nan 0.000 0.445 385 L N -0.384 120.689 121.223 -0.250 0.000 2.109 385 L HA 0.053 4.427 4.340 0.057 0.000 0.207 385 L C 2.593 179.240 176.870 -0.371 0.000 1.086 385 L CA 1.866 56.496 54.840 -0.349 0.000 0.760 385 L CB -0.771 40.904 42.059 -0.640 0.000 0.910 385 L HN 0.319 nan 8.230 nan 0.000 0.437 386 A N -0.299 122.212 122.820 -0.515 0.000 1.940 386 A HA -0.140 4.214 4.320 0.057 0.000 0.219 386 A C 2.485 179.951 177.584 -0.197 0.000 1.176 386 A CA 1.783 53.576 52.037 -0.408 0.000 0.631 386 A CB -1.142 17.590 19.000 -0.447 0.000 0.814 386 A HN 0.560 nan 8.150 nan 0.000 0.446 387 A N -0.684 122.044 122.820 -0.155 0.000 1.892 387 A HA -0.244 4.110 4.320 0.057 0.000 0.218 387 A C 2.138 179.689 177.584 -0.053 0.000 1.188 387 A CA 1.814 53.804 52.037 -0.078 0.000 0.631 387 A CB -0.519 18.447 19.000 -0.058 0.000 0.822 387 A HN 0.580 nan 8.150 nan 0.000 0.447 388 Q N -0.267 119.496 119.800 -0.063 0.000 2.079 388 Q HA -0.074 4.300 4.340 0.057 0.000 0.200 388 Q C 2.276 178.282 176.000 0.010 0.000 0.974 388 Q CA 1.282 57.073 55.803 -0.020 0.000 0.840 388 Q CB -0.544 28.181 28.738 -0.021 0.000 0.898 388 Q HN 0.723 nan 8.270 nan 0.000 0.430 389 L N 0.656 121.870 121.223 -0.014 0.000 1.994 389 L HA -0.231 4.143 4.340 0.057 0.000 0.208 389 L C 2.664 179.539 176.870 0.009 0.000 1.071 389 L CA 1.343 56.189 54.840 0.011 0.000 0.745 389 L CB -0.607 41.434 42.059 -0.030 0.000 0.892 389 L HN 0.211 nan 8.230 nan 0.000 0.431 390 Q N -0.048 119.744 119.800 -0.014 0.000 2.197 390 Q HA -0.233 4.141 4.340 0.057 0.000 0.207 390 Q C 2.321 178.367 176.000 0.077 0.000 0.984 390 Q CA 2.276 58.095 55.803 0.027 0.000 0.869 390 Q CB -0.409 28.325 28.738 -0.007 0.000 0.906 390 Q HN 0.367 nan 8.270 nan 0.000 0.426 391 S N -1.033 114.691 115.700 0.040 0.000 2.355 391 S HA -0.050 4.454 4.470 0.057 0.000 0.222 391 S C 1.821 176.443 174.600 0.037 0.000 1.031 391 S CA 1.190 59.413 58.200 0.039 0.000 0.993 391 S CB -0.295 62.919 63.200 0.023 0.000 0.859 391 S HN 0.516 nan 8.310 nan 0.000 0.453 392 I N 1.247 121.829 120.570 0.021 0.000 2.361 392 I HA -0.170 4.034 4.170 0.057 0.000 0.251 392 I C 2.607 178.729 176.117 0.009 0.000 1.133 392 I CA 1.552 62.841 61.300 -0.019 0.000 1.413 392 I CB -0.646 37.310 38.000 -0.074 0.000 1.073 392 I HN 0.512 nan 8.210 nan 0.000 0.424 393 H N 1.827 120.868 119.070 -0.048 0.000 2.357 393 H HA -0.144 4.459 4.556 0.077 0.000 0.301 393 H C 1.908 177.238 175.328 0.004 0.000 1.082 393 H CA 1.768 57.799 56.048 -0.030 0.000 1.342 393 H CB 0.190 29.933 29.762 -0.031 0.000 1.389 393 H HN 0.419 nan 8.280 nan 0.000 0.511 394 E N 0.148 120.335 120.200 -0.022 0.000 2.077 394 E HA -0.151 4.233 4.350 0.057 0.000 0.193 394 E C 2.176 178.746 176.600 -0.050 0.000 0.989 394 E CA 0.794 57.159 56.400 -0.059 0.000 0.800 394 E CB 0.095 29.818 29.700 0.038 0.000 0.746 394 E HN 0.518 nan 8.360 nan 0.000 0.452 395 N N 0.724 119.429 118.700 0.008 0.000 2.062 395 N HA -0.137 4.637 4.740 0.057 0.000 0.191 395 N C 2.143 177.699 175.510 0.077 0.000 1.042 395 N CA 1.752 54.852 53.050 0.084 0.000 0.845 395 N CB -0.453 38.086 38.487 0.088 0.000 1.024 395 N HN 0.174 nan 8.380 nan 0.000 0.424 396 V N -0.461 119.468 119.914 0.025 0.000 3.241 396 V HA -0.015 4.139 4.120 0.057 0.000 0.269 396 V C 2.063 178.129 176.094 -0.047 0.000 1.151 396 V CA 1.270 63.595 62.300 0.041 0.000 1.158 396 V CB -0.573 31.303 31.823 0.089 0.000 0.764 396 V HN 0.154 nan 8.190 nan 0.000 0.508 397 K N 0.271 120.594 120.400 -0.127 0.000 2.044 397 K HA 0.023 4.377 4.320 0.057 0.000 0.204 397 K C 2.052 178.622 176.600 -0.050 0.000 1.045 397 K CA 1.430 57.620 56.287 -0.162 0.000 0.951 397 K CB -0.085 32.233 32.500 -0.304 0.000 0.738 397 K HN 0.364 nan 8.250 nan 0.000 0.443 398 V N 1.829 121.734 119.914 -0.015 0.000 2.324 398 V HA -0.284 3.870 4.120 0.057 0.000 0.250 398 V C 2.298 178.423 176.094 0.052 0.000 1.060 398 V CA 1.515 63.830 62.300 0.024 0.000 1.042 398 V CB -0.424 31.427 31.823 0.046 0.000 0.650 398 V HN 0.289 nan 8.190 nan 0.000 0.450 399 L N -0.255 121.012 121.223 0.074 0.000 2.046 399 L HA -0.163 4.211 4.340 0.057 0.000 0.208 399 L C 2.393 179.309 176.870 0.077 0.000 1.077 399 L CA 2.007 56.899 54.840 0.088 0.000 0.747 399 L CB -0.865 41.254 42.059 0.100 0.000 0.896 399 L HN 0.313 nan 8.230 nan 0.000 0.432 400 K N -0.579 119.844 120.400 0.039 0.000 2.103 400 K HA -0.126 4.228 4.320 0.057 0.000 0.204 400 K C 1.886 178.562 176.600 0.126 0.000 1.052 400 K CA 1.031 57.360 56.287 0.070 0.000 0.945 400 K CB 0.069 32.576 32.500 0.012 0.000 0.722 400 K HN 0.352 nan 8.250 nan 0.000 0.443 401 E N 0.220 120.461 120.200 0.068 0.000 2.153 401 E HA -0.243 4.141 4.350 0.057 0.000 0.194 401 E C 2.027 178.659 176.600 0.054 0.000 0.988 401 E CA 0.989 57.418 56.400 0.049 0.000 0.811 401 E CB 0.047 29.757 29.700 0.017 0.000 0.746 401 E HN 0.296 nan 8.360 nan 0.000 0.466 402 Q N 0.241 120.093 119.800 0.087 0.000 2.172 402 Q HA -0.178 4.196 4.340 0.057 0.000 0.200 402 Q C 1.820 177.948 176.000 0.213 0.000 0.964 402 Q CA 1.109 56.977 55.803 0.108 0.000 0.855 402 Q CB -0.297 28.531 28.738 0.150 0.000 0.918 402 Q HN 0.377 nan 8.270 nan 0.000 0.444 403 Y N 0.139 120.506 120.300 0.111 0.000 2.133 403 Y HA -0.142 4.442 4.550 0.057 0.000 0.287 403 Y C 1.551 177.520 175.900 0.115 0.000 1.134 403 Y CA 1.712 59.885 58.100 0.122 0.000 1.133 403 Y CB -0.365 38.115 38.460 0.033 0.000 0.987 403 Y HN 0.121 nan 8.280 nan 0.000 0.502 404 L N -0.408 120.761 121.223 -0.089 0.000 2.127 404 L HA -0.256 4.118 4.340 0.057 0.000 0.211 404 L C 2.427 179.206 176.870 -0.151 0.000 1.089 404 L CA 1.480 56.209 54.840 -0.184 0.000 0.757 404 L CB -0.743 41.308 42.059 -0.013 0.000 0.899 404 L HN 0.242 nan 8.230 nan 0.000 0.434 405 S N -1.096 114.541 115.700 -0.105 0.000 2.345 405 S HA -0.172 4.332 4.470 0.057 0.000 0.220 405 S C 1.876 176.396 174.600 -0.133 0.000 1.031 405 S CA 1.117 59.231 58.200 -0.143 0.000 0.996 405 S CB -0.391 62.680 63.200 -0.216 0.000 0.882 405 S HN 0.300 nan 8.310 nan 0.000 0.445 406 Y N 1.726 122.000 120.300 -0.045 0.000 2.224 406 Y HA -0.059 4.525 4.550 0.056 0.000 0.289 406 Y C 2.635 178.565 175.900 0.050 0.000 1.146 406 Y CA 1.220 59.354 58.100 0.056 0.000 1.182 406 Y CB -0.318 38.138 38.460 -0.006 0.000 0.983 406 Y HN 0.127 nan 8.280 nan 0.000 0.524 407 R N 0.844 121.306 120.500 -0.064 0.000 2.092 407 R HA -0.187 4.187 4.340 0.057 0.000 0.231 407 R C 2.305 178.597 176.300 -0.013 0.000 1.119 407 R CA 1.689 57.709 56.100 -0.133 0.000 0.970 407 R CB -0.200 29.837 30.300 -0.439 0.000 0.864 407 R HN 0.258 nan 8.270 nan 0.000 0.440 408 K N 0.384 120.761 120.400 -0.040 0.000 2.026 408 K HA -0.183 4.171 4.320 0.057 0.000 0.208 408 K C 2.196 178.789 176.600 -0.012 0.000 1.048 408 K CA 1.700 57.969 56.287 -0.030 0.000 0.929 408 K CB -0.140 32.329 32.500 -0.051 0.000 0.713 408 K HN 0.185 nan 8.250 nan 0.000 0.439 409 M N -0.151 119.449 119.600 0.000 0.000 2.065 409 M HA -0.178 4.336 4.480 0.057 0.000 0.259 409 M C 0.968 177.182 176.300 -0.142 0.000 1.071 409 M CA 1.858 57.107 55.300 -0.084 0.000 1.109 409 M CB -0.029 32.525 32.600 -0.077 0.000 1.313 409 M HN 0.079 nan 8.290 nan 0.000 0.408 410 F N 0.362 120.310 119.950 -0.005 0.000 2.731 410 F HA 0.360 4.921 4.527 0.056 0.000 0.304 410 F C 0.040 175.833 175.800 -0.013 0.000 1.133 410 F CA 0.149 58.148 58.000 -0.001 0.000 1.380 410 F CB -0.154 38.853 39.000 0.012 0.000 1.079 410 F HN 0.057 nan 8.300 nan 0.000 0.550 411 L N 0.000 121.285 121.223 0.103 0.000 2.949 411 L HA 0.000 4.374 4.340 0.057 0.000 0.249 411 L CA 0.000 54.874 54.840 0.057 0.000 0.813 411 L CB 0.000 42.090 42.059 0.052 0.000 0.961 411 L HN 0.000 nan 8.230 nan 0.000 0.502