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 2f6m_1_C DATA FIRST_RESID 321 DATA SEQUENCE MTDGLNQLYN LVAQDYALTD TIEALSRMLH RGTIPLDTFV KQGRELARQQ DATA SEQUENCE FLVRWHIQRI TSP 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 321 M HA 0.000 nan 4.480 nan 0.000 0.227 321 M C 0.000 176.276 176.300 -0.040 0.000 1.140 321 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 321 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 322 T N -2.215 112.322 114.554 -0.028 0.000 2.748 322 T HA 0.160 4.509 4.350 -0.002 0.000 0.304 322 T C 0.354 175.044 174.700 -0.017 0.000 1.041 322 T CA -0.016 62.073 62.100 -0.019 0.000 1.033 322 T CB 0.479 69.339 68.868 -0.014 0.000 0.995 322 T HN 0.579 nan 8.240 nan 0.000 0.536 323 D N 1.450 121.844 120.400 -0.011 0.000 2.123 323 D HA -0.007 4.632 4.640 -0.002 0.000 0.196 323 D C 2.337 178.635 176.300 -0.004 0.000 0.992 323 D CA 1.735 55.731 54.000 -0.006 0.000 0.833 323 D CB -0.959 39.841 40.800 0.000 0.000 0.954 323 D HN 0.799 nan 8.370 nan 0.000 0.455 324 G N 0.426 109.223 108.800 -0.005 0.000 2.418 324 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 324 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 324 G C 1.731 176.626 174.900 -0.009 0.000 1.158 324 G CA 0.288 45.383 45.100 -0.008 0.000 0.771 324 G HN 0.253 nan 8.290 nan 0.000 0.545 325 L N 0.069 121.289 121.223 -0.004 0.000 2.109 325 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 325 L C 2.684 179.571 176.870 0.028 0.000 1.086 325 L CA 0.905 55.750 54.840 0.008 0.000 0.760 325 L CB -0.477 41.581 42.059 -0.001 0.000 0.910 325 L HN 0.277 nan 8.230 nan 0.000 0.437 326 N N -0.581 118.120 118.700 0.001 0.000 2.104 326 N HA -0.275 4.464 4.740 -0.002 0.000 0.190 326 N C 1.865 177.408 175.510 0.054 0.000 1.024 326 N CA 1.087 54.139 53.050 0.004 0.000 0.853 326 N CB -0.044 38.428 38.487 -0.025 0.000 1.008 326 N HN 0.367 nan 8.380 nan 0.000 0.424 327 Q N 0.771 120.582 119.800 0.019 0.000 2.050 327 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 327 Q C 2.169 178.150 176.000 -0.031 0.000 0.980 327 Q CA 1.107 56.904 55.803 -0.010 0.000 0.840 327 Q CB -0.040 28.672 28.738 -0.042 0.000 0.898 327 Q HN 0.292 nan 8.270 nan 0.000 0.424 328 L N 0.109 121.317 121.223 -0.025 0.000 2.083 328 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 328 L C 2.166 179.042 176.870 0.011 0.000 1.083 328 L CA 1.832 56.649 54.840 -0.040 0.000 0.752 328 L CB -0.804 41.237 42.059 -0.031 0.000 0.899 328 L HN 0.379 nan 8.230 nan 0.000 0.433 329 Y N 0.427 120.695 120.300 -0.053 0.000 2.097 329 Y HA -0.312 4.237 4.550 -0.002 0.000 0.282 329 Y C 2.310 178.192 175.900 -0.030 0.000 1.152 329 Y CA 2.384 60.462 58.100 -0.037 0.000 1.136 329 Y CB -0.397 38.045 38.460 -0.030 0.000 0.975 329 Y HN 0.382 nan 8.280 nan 0.000 0.498 330 N N 0.010 118.843 118.700 0.221 0.000 2.166 330 N HA -0.198 4.542 4.740 -0.002 0.000 0.186 330 N C 1.754 177.262 175.510 -0.004 0.000 1.019 330 N CA 1.287 54.410 53.050 0.122 0.000 0.856 330 N CB -0.226 38.333 38.487 0.119 0.000 0.993 330 N HN 0.337 nan 8.380 nan 0.000 0.426 331 L N 0.429 121.628 121.223 -0.040 0.000 2.093 331 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 331 L C 2.160 178.991 176.870 -0.065 0.000 1.085 331 L CA 0.716 55.517 54.840 -0.066 0.000 0.755 331 L CB -0.268 41.710 42.059 -0.136 0.000 0.904 331 L HN 0.066 nan 8.230 nan 0.000 0.435 332 V N -0.147 119.705 119.914 -0.104 0.000 2.358 332 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 332 V C 2.731 178.763 176.094 -0.104 0.000 1.047 332 V CA 1.687 63.920 62.300 -0.112 0.000 1.035 332 V CB -0.834 30.888 31.823 -0.169 0.000 0.658 332 V HN 0.477 nan 8.190 nan 0.000 0.452 333 A N -0.631 122.080 122.820 -0.181 0.000 1.883 333 A HA -0.325 3.994 4.320 -0.002 0.000 0.217 333 A C 2.178 179.763 177.584 0.002 0.000 1.186 333 A CA 2.200 54.171 52.037 -0.109 0.000 0.624 333 A CB -0.537 18.384 19.000 -0.131 0.000 0.822 333 A HN 0.624 nan 8.150 nan 0.000 0.444 334 Q N -1.042 118.757 119.800 -0.001 0.000 2.084 334 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 334 Q C 1.908 177.921 176.000 0.022 0.000 0.978 334 Q CA 1.637 57.451 55.803 0.018 0.000 0.844 334 Q CB -0.268 28.482 28.738 0.020 0.000 0.898 334 Q HN 0.785 nan 8.270 nan 0.000 0.426 335 D N -0.412 120.003 120.400 0.023 0.000 2.104 335 D HA -0.216 4.423 4.640 -0.002 0.000 0.194 335 D C 1.610 177.936 176.300 0.043 0.000 0.994 335 D CA 1.047 55.066 54.000 0.032 0.000 0.830 335 D CB -0.095 40.724 40.800 0.032 0.000 0.959 335 D HN 0.229 nan 8.370 nan 0.000 0.452 336 Y N 0.608 120.885 120.300 -0.038 0.000 2.200 336 Y HA -0.047 4.503 4.550 -0.001 0.000 0.290 336 Y C 2.189 178.080 175.900 -0.016 0.000 1.137 336 Y CA 1.577 59.659 58.100 -0.031 0.000 1.163 336 Y CB -0.655 37.775 38.460 -0.049 0.000 0.988 336 Y HN 0.052 nan 8.280 nan 0.000 0.518 337 A N 0.018 122.840 122.820 0.004 0.000 1.940 337 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 337 A C 2.280 179.808 177.584 -0.093 0.000 1.176 337 A CA 1.889 53.901 52.037 -0.043 0.000 0.631 337 A CB -1.108 17.902 19.000 0.015 0.000 0.814 337 A HN 0.543 nan 8.150 nan 0.000 0.446 338 L N -1.142 120.038 121.223 -0.072 0.000 2.027 338 L HA -0.154 4.185 4.340 -0.002 0.000 0.206 338 L C 2.843 179.651 176.870 -0.103 0.000 1.074 338 L CA 1.770 56.572 54.840 -0.064 0.000 0.745 338 L CB -0.992 41.052 42.059 -0.025 0.000 0.898 338 L HN 0.325 nan 8.230 nan 0.000 0.433 339 T N -0.899 113.559 114.554 -0.159 0.000 2.635 339 T HA -0.281 4.068 4.350 -0.002 0.000 0.267 339 T C 1.526 176.078 174.700 -0.247 0.000 1.040 339 T CA 2.071 64.050 62.100 -0.202 0.000 1.156 339 T CB -0.309 68.393 68.868 -0.277 0.000 0.863 339 T HN 0.348 nan 8.240 nan 0.000 0.430 340 D N 0.112 120.277 120.400 -0.392 0.000 2.144 340 D HA -0.077 4.562 4.640 -0.002 0.000 0.199 340 D C 2.201 178.425 176.300 -0.126 0.000 0.984 340 D CA 1.263 55.084 54.000 -0.299 0.000 0.834 340 D CB -0.165 40.439 40.800 -0.327 0.000 0.955 340 D HN 0.309 nan 8.370 nan 0.000 0.465 341 T N -0.130 114.364 114.554 -0.099 0.000 2.812 341 T HA -0.036 4.313 4.350 -0.002 0.000 0.264 341 T C 2.093 176.782 174.700 -0.018 0.000 1.042 341 T CA 0.699 62.772 62.100 -0.045 0.000 1.140 341 T CB -0.176 68.668 68.868 -0.040 0.000 0.870 341 T HN 0.181 nan 8.240 nan 0.000 0.445 342 I N 1.077 121.633 120.570 -0.024 0.000 2.163 342 I HA -0.190 3.979 4.170 -0.002 0.000 0.243 342 I C 2.765 178.941 176.117 0.098 0.000 1.085 342 I CA 1.388 62.705 61.300 0.029 0.000 1.347 342 I CB -0.329 37.676 38.000 0.009 0.000 1.044 342 I HN 0.202 nan 8.210 nan 0.000 0.408 343 E N 1.487 121.706 120.200 0.031 0.000 2.051 343 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 343 E C 2.116 178.727 176.600 0.018 0.000 0.991 343 E CA 1.810 58.227 56.400 0.028 0.000 0.799 343 E CB -0.250 29.447 29.700 -0.005 0.000 0.748 343 E HN 0.407 nan 8.360 nan 0.000 0.449 344 A N 0.478 123.302 122.820 0.008 0.000 1.908 344 A HA -0.167 4.153 4.320 -0.002 0.000 0.218 344 A C 2.376 179.967 177.584 0.013 0.000 1.181 344 A CA 1.611 53.651 52.037 0.006 0.000 0.627 344 A CB -0.836 18.165 19.000 0.002 0.000 0.818 344 A HN 0.363 nan 8.150 nan 0.000 0.445 345 L N 0.336 121.595 121.223 0.060 0.000 2.046 345 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 345 L C 3.070 179.995 176.870 0.091 0.000 1.077 345 L CA 1.600 56.517 54.840 0.130 0.000 0.747 345 L CB -0.430 41.754 42.059 0.208 0.000 0.896 345 L HN 0.639 nan 8.230 nan 0.000 0.432 346 S N -0.130 115.577 115.700 0.012 0.000 2.382 346 S HA -0.176 4.293 4.470 -0.002 0.000 0.228 346 S C 2.041 176.186 174.600 -0.760 0.000 1.027 346 S CA 0.689 58.566 58.200 -0.539 0.000 0.991 346 S CB -0.370 62.596 63.200 -0.390 0.000 0.823 346 S HN 0.380 nan 8.310 nan 0.000 0.469 347 R N 0.802 121.106 120.500 -0.326 0.000 2.115 347 R HA 0.186 4.525 4.340 -0.002 0.000 0.226 347 R C 2.377 178.595 176.300 -0.137 0.000 1.100 347 R CA 1.118 57.115 56.100 -0.172 0.000 0.980 347 R CB -0.678 29.619 30.300 -0.005 0.000 0.875 347 R HN 0.506 nan 8.270 nan 0.000 0.445 348 M N 0.606 120.137 119.600 -0.116 0.000 2.117 348 M HA -0.150 4.329 4.480 -0.002 0.000 0.262 348 M C 2.260 178.503 176.300 -0.095 0.000 1.065 348 M CA 1.309 56.572 55.300 -0.063 0.000 1.114 348 M CB -0.431 32.159 32.600 -0.017 0.000 1.361 348 M HN 0.057 nan 8.290 nan 0.000 0.408 349 L N 0.214 121.313 121.223 -0.207 0.000 1.989 349 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 349 L C 2.151 178.943 176.870 -0.131 0.000 1.071 349 L CA 2.161 56.868 54.840 -0.222 0.000 0.749 349 L CB -0.950 40.834 42.059 -0.459 0.000 0.890 349 L HN 0.316 nan 8.230 nan 0.000 0.431 350 H N -0.967 118.037 119.070 -0.109 0.000 2.387 350 H HA -0.095 4.460 4.556 -0.002 0.000 0.299 350 H C 2.008 177.307 175.328 -0.049 0.000 1.099 350 H CA 1.330 57.329 56.048 -0.081 0.000 1.315 350 H CB -0.071 29.643 29.762 -0.079 0.000 1.380 350 H HN 0.321 nan 8.280 nan 0.000 0.513 351 R N 0.092 120.631 120.500 0.065 0.000 2.307 351 R HA 0.026 4.365 4.340 -0.002 0.000 0.199 351 R C 1.153 177.463 176.300 0.017 0.000 1.000 351 R CA 0.530 56.650 56.100 0.034 0.000 1.023 351 R CB 0.451 30.763 30.300 0.021 0.000 0.908 351 R HN 0.496 nan 8.270 nan 0.000 0.473 352 G N 0.042 108.848 108.800 0.009 0.000 2.143 352 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.249 352 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.249 352 G C 0.789 175.691 174.900 0.004 0.000 0.981 352 G CA 0.751 45.854 45.100 0.005 0.000 0.665 352 G HN 0.340 nan 8.290 nan 0.000 0.528 353 T N 0.173 114.727 114.554 0.000 0.000 3.043 353 T HA 0.377 4.726 4.350 -0.002 0.000 0.263 353 T C 1.197 175.901 174.700 0.008 0.000 1.094 353 T CA 1.266 63.368 62.100 0.004 0.000 1.127 353 T CB -0.131 68.739 68.868 0.003 0.000 0.905 353 T HN 0.930 nan 8.240 nan 0.000 0.490 354 I N -0.850 119.726 120.570 0.009 0.000 2.730 354 I HA 0.653 4.822 4.170 -0.002 0.000 0.298 354 I C -2.992 173.141 176.117 0.026 0.000 1.089 354 I CA -3.060 58.255 61.300 0.024 0.000 1.041 354 I CB 2.221 40.247 38.000 0.044 0.000 1.235 354 I HN -0.292 nan 8.210 nan 0.000 0.423 355 P HA 0.183 nan 4.420 nan 0.000 0.276 355 P C 0.498 177.835 177.300 0.063 0.000 1.261 355 P CA -0.596 62.525 63.100 0.035 0.000 0.800 355 P CB 1.152 32.869 31.700 0.028 0.000 1.066 356 L N 1.026 122.284 121.223 0.059 0.000 2.042 356 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 356 L C 1.517 178.460 176.870 0.122 0.000 1.076 356 L CA 2.127 57.025 54.840 0.096 0.000 0.749 356 L CB -1.390 40.708 42.059 0.064 0.000 0.893 356 L HN 0.216 nan 8.230 nan 0.000 0.432 357 D N -1.190 119.252 120.400 0.070 0.000 2.149 357 D HA -0.167 4.473 4.640 -0.002 0.000 0.198 357 D C 2.040 178.363 176.300 0.038 0.000 0.990 357 D CA 1.786 55.815 54.000 0.047 0.000 0.839 357 D CB -0.188 40.628 40.800 0.026 0.000 0.948 357 D HN 0.400 nan 8.370 nan 0.000 0.460 358 T N 0.256 114.840 114.554 0.050 0.000 2.812 358 T HA -0.099 4.250 4.350 -0.002 0.000 0.264 358 T C 1.664 176.383 174.700 0.033 0.000 1.042 358 T CA 0.409 62.528 62.100 0.032 0.000 1.140 358 T CB -0.352 68.539 68.868 0.039 0.000 0.870 358 T HN 0.125 nan 8.240 nan 0.000 0.445 359 F N 2.095 122.027 119.950 -0.029 0.000 2.102 359 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 359 F C 2.165 177.947 175.800 -0.029 0.000 1.105 359 F CA 0.883 58.860 58.000 -0.038 0.000 1.239 359 F CB -0.651 38.319 39.000 -0.051 0.000 0.991 359 F HN -0.098 nan 8.300 nan 0.000 0.474 360 V N 1.001 120.874 119.914 -0.068 0.000 2.295 360 V HA -0.333 3.786 4.120 -0.002 0.000 0.246 360 V C 2.509 178.478 176.094 -0.208 0.000 1.049 360 V CA 2.395 64.606 62.300 -0.149 0.000 1.024 360 V CB -0.874 30.960 31.823 0.018 0.000 0.648 360 V HN 0.369 nan 8.190 nan 0.000 0.447 361 K N -0.436 119.885 120.400 -0.130 0.000 2.002 361 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 361 K C 2.283 178.796 176.600 -0.146 0.000 1.048 361 K CA 1.607 57.829 56.287 -0.109 0.000 0.930 361 K CB -0.130 32.333 32.500 -0.063 0.000 0.714 361 K HN 0.425 nan 8.250 nan 0.000 0.438 362 Q N -0.438 119.256 119.800 -0.176 0.000 2.083 362 Q HA -0.051 4.288 4.340 -0.002 0.000 0.198 362 Q C 2.261 178.109 176.000 -0.252 0.000 0.969 362 Q CA 1.487 57.188 55.803 -0.171 0.000 0.838 362 Q CB -0.303 28.358 28.738 -0.128 0.000 0.900 362 Q HN 0.536 nan 8.270 nan 0.000 0.436 363 G N 1.642 110.158 108.800 -0.474 0.000 2.440 363 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 363 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 363 G C 1.605 176.321 174.900 -0.306 0.000 1.154 363 G CA 0.317 45.080 45.100 -0.562 0.000 0.767 363 G HN 0.153 nan 8.290 nan 0.000 0.552 364 R N 0.339 120.686 120.500 -0.256 0.000 2.081 364 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 364 R C 2.432 178.670 176.300 -0.103 0.000 1.131 364 R CA 1.522 57.535 56.100 -0.145 0.000 0.960 364 R CB -0.477 29.753 30.300 -0.117 0.000 0.856 364 R HN 0.473 nan 8.270 nan 0.000 0.436 365 E N 1.097 121.233 120.200 -0.105 0.000 2.051 365 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 365 E C 2.087 178.655 176.600 -0.053 0.000 0.991 365 E CA 1.175 57.534 56.400 -0.070 0.000 0.799 365 E CB -0.325 29.336 29.700 -0.066 0.000 0.748 365 E HN 0.244 nan 8.360 nan 0.000 0.449 366 L N -0.044 121.137 121.223 -0.071 0.000 2.083 366 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 366 L C 2.544 179.400 176.870 -0.024 0.000 1.083 366 L CA 1.172 55.983 54.840 -0.048 0.000 0.752 366 L CB -0.589 41.430 42.059 -0.065 0.000 0.899 366 L HN 0.223 nan 8.230 nan 0.000 0.433 367 A N -0.217 122.581 122.820 -0.036 0.000 1.969 367 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 367 A C 2.458 180.066 177.584 0.040 0.000 1.169 367 A CA 1.300 53.337 52.037 0.001 0.000 0.635 367 A CB -0.502 18.487 19.000 -0.018 0.000 0.810 367 A HN 0.308 nan 8.150 nan 0.000 0.445 368 R N -0.338 120.169 120.500 0.012 0.000 2.073 368 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 368 R C 2.340 178.692 176.300 0.086 0.000 1.134 368 R CA 1.911 58.030 56.100 0.032 0.000 0.952 368 R CB -0.342 29.952 30.300 -0.010 0.000 0.850 368 R HN 0.684 nan 8.270 nan 0.000 0.433 369 Q N -0.078 119.754 119.800 0.053 0.000 2.135 369 Q HA -0.260 4.079 4.340 -0.002 0.000 0.204 369 Q C 2.167 178.219 176.000 0.087 0.000 0.981 369 Q CA 1.870 57.710 55.803 0.062 0.000 0.856 369 Q CB -0.079 28.678 28.738 0.032 0.000 0.902 369 Q HN 0.482 nan 8.270 nan 0.000 0.425 370 Q N 0.022 119.873 119.800 0.085 0.000 2.079 370 Q HA -0.192 4.147 4.340 -0.002 0.000 0.200 370 Q C 1.834 177.912 176.000 0.130 0.000 0.974 370 Q CA 1.129 56.983 55.803 0.086 0.000 0.840 370 Q CB -0.140 28.637 28.738 0.064 0.000 0.898 370 Q HN 0.368 nan 8.270 nan 0.000 0.430 371 F N 0.440 120.418 119.950 0.047 0.000 2.120 371 F HA -0.280 4.246 4.527 -0.001 0.000 0.300 371 F C 1.556 177.436 175.800 0.133 0.000 1.095 371 F CA 1.023 59.069 58.000 0.078 0.000 1.249 371 F CB -0.081 38.943 39.000 0.041 0.000 0.995 371 F HN 0.151 nan 8.300 nan 0.000 0.480 372 L N -0.176 121.161 121.223 0.190 0.000 2.046 372 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 372 L C 2.484 179.432 176.870 0.129 0.000 1.077 372 L CA 1.196 56.119 54.840 0.139 0.000 0.747 372 L CB -1.485 40.654 42.059 0.134 0.000 0.896 372 L HN 0.064 nan 8.230 nan 0.000 0.432 373 V N -0.489 119.486 119.914 0.102 0.000 2.343 373 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 373 V C 2.665 178.791 176.094 0.053 0.000 1.051 373 V CA 1.584 63.943 62.300 0.099 0.000 1.036 373 V CB -0.540 31.320 31.823 0.061 0.000 0.654 373 V HN 0.423 nan 8.190 nan 0.000 0.451 374 R N -1.130 119.359 120.500 -0.019 0.000 2.075 374 R HA -0.185 4.154 4.340 -0.002 0.000 0.232 374 R C 2.255 178.481 176.300 -0.123 0.000 1.126 374 R CA 1.769 57.820 56.100 -0.082 0.000 0.963 374 R CB -0.449 29.788 30.300 -0.104 0.000 0.858 374 R HN 0.690 nan 8.270 nan 0.000 0.435 375 W N 1.669 122.730 121.300 -0.400 0.000 2.335 375 W HA -0.264 4.396 4.660 -0.001 0.000 0.311 375 W C 1.769 178.234 176.519 -0.089 0.000 1.213 375 W CA 1.795 58.936 57.345 -0.339 0.000 1.274 375 W CB -0.526 28.688 29.460 -0.411 0.000 1.148 375 W HN 0.299 nan 8.180 nan 0.000 0.498 376 H N -0.210 118.854 119.070 -0.011 0.000 2.353 376 H HA -0.188 4.367 4.556 -0.001 0.000 0.300 376 H C 2.456 177.709 175.328 -0.125 0.000 1.090 376 H CA 2.207 58.227 56.048 -0.047 0.000 1.327 376 H CB -0.248 29.532 29.762 0.029 0.000 1.383 376 H HN 0.058 nan 8.280 nan 0.000 0.508 377 I N 0.546 121.106 120.570 -0.016 0.000 2.226 377 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 377 I C 2.731 178.771 176.117 -0.129 0.000 1.100 377 I CA 1.391 62.633 61.300 -0.097 0.000 1.374 377 I CB -0.341 37.608 38.000 -0.084 0.000 1.057 377 I HN 0.458 nan 8.210 nan 0.000 0.413 378 Q N 1.008 120.692 119.800 -0.194 0.000 2.135 378 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 378 Q C 2.358 178.180 176.000 -0.297 0.000 0.981 378 Q CA 1.537 57.181 55.803 -0.264 0.000 0.856 378 Q CB 0.052 28.563 28.738 -0.379 0.000 0.902 378 Q HN 0.433 nan 8.270 nan 0.000 0.425 379 R N -0.211 120.084 120.500 -0.342 0.000 2.092 379 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 379 R C 2.293 178.526 176.300 -0.111 0.000 1.119 379 R CA 1.351 57.300 56.100 -0.253 0.000 0.970 379 R CB -0.184 29.985 30.300 -0.217 0.000 0.864 379 R HN 0.344 nan 8.270 nan 0.000 0.440 380 I N 0.313 120.842 120.570 -0.068 0.000 2.315 380 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 380 I C 1.779 177.859 176.117 -0.062 0.000 1.117 380 I CA 1.375 62.646 61.300 -0.049 0.000 1.404 380 I CB -0.205 37.755 38.000 -0.067 0.000 1.071 380 I HN 0.224 nan 8.210 nan 0.000 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