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 3mov_1_A DATA FIRST_RESID 311 DATA SEQUENCE QKESRACLER IQELEDLLAK EKDNSRRMLT DKEREMAEIR DQMQQQLNDY DATA SEQUENCE EQLLDVKLAL DMEISAYRKL LEGEE 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 311 Q HA 0.000 nan 4.340 nan 0.000 0.000 311 Q C 0.000 176.000 176.000 -0.000 0.000 0.000 311 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 311 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 312 K N 2.292 122.692 120.400 -0.000 0.000 2.156 312 K HA 0.646 4.967 4.320 0.002 0.000 0.250 312 K C -0.505 176.095 176.600 -0.000 0.000 0.955 312 K CA -0.836 55.452 56.287 -0.000 0.000 0.855 312 K CB 1.596 34.096 32.500 -0.000 0.000 1.101 312 K HN 0.593 nan 8.250 nan 0.000 0.434 313 E N 0.393 120.593 120.200 -0.000 0.000 2.263 313 E HA 0.179 4.530 4.350 0.002 0.000 0.264 313 E C -0.610 175.990 176.600 -0.000 0.000 0.923 313 E CA -0.611 55.789 56.400 -0.000 0.000 0.802 313 E CB 2.134 31.834 29.700 -0.000 0.000 1.228 313 E HN 0.510 nan 8.360 nan 0.000 0.417 314 S N 0.682 116.381 115.700 -0.000 0.000 2.558 314 S HA -0.001 4.470 4.470 0.002 0.000 0.288 314 S C 1.226 175.826 174.600 -0.000 0.000 1.318 314 S CA 0.030 58.230 58.200 -0.000 0.000 1.056 314 S CB 0.401 63.601 63.200 -0.000 0.000 0.853 314 S HN 0.423 nan 8.310 nan 0.000 0.505 315 R N 3.067 123.567 120.500 -0.000 0.000 2.105 315 R HA -0.136 4.205 4.340 0.002 0.000 0.239 315 R C 2.443 178.743 176.300 -0.000 0.000 1.135 315 R CA 1.546 57.646 56.100 -0.000 0.000 0.967 315 R CB -0.736 29.564 30.300 -0.000 0.000 0.861 315 R HN 0.766 nan 8.270 nan 0.000 0.442 316 A N 0.785 123.605 122.820 -0.000 0.000 1.898 316 A HA -0.184 4.137 4.320 0.002 0.000 0.216 316 A C 2.463 180.047 177.584 -0.000 0.000 1.181 316 A CA 1.436 53.473 52.037 -0.000 0.000 0.620 316 A CB -0.875 18.125 19.000 -0.000 0.000 0.819 316 A HN 0.595 nan 8.150 nan 0.000 0.442 317 C N -0.304 118.996 119.300 -0.000 0.000 2.453 317 C HA 0.012 4.473 4.460 0.002 0.000 0.277 317 C C 2.515 177.505 174.990 -0.000 0.000 1.262 317 C CA 1.138 60.156 59.018 -0.000 0.000 1.718 317 C CB -1.554 26.186 27.740 -0.000 0.000 2.031 317 C HN 0.549 nan 8.230 nan 0.000 0.480 318 L N 0.855 122.078 121.223 -0.000 0.000 2.079 318 L HA -0.144 4.197 4.340 0.002 0.000 0.210 318 L C 2.952 179.822 176.870 -0.000 0.000 1.081 318 L CA 2.245 57.085 54.840 -0.000 0.000 0.752 318 L CB -0.953 41.106 42.059 -0.000 0.000 0.896 318 L HN 0.568 nan 8.230 nan 0.000 0.433 319 E N 0.428 120.628 120.200 -0.000 0.000 2.077 319 E HA -0.278 4.073 4.350 0.002 0.000 0.193 319 E C 2.288 178.888 176.600 -0.000 0.000 0.989 319 E CA 1.158 57.558 56.400 -0.000 0.000 0.800 319 E CB 0.155 29.855 29.700 -0.000 0.000 0.746 319 E HN 0.187 nan 8.360 nan 0.000 0.452 320 R N 0.802 121.302 120.500 -0.000 0.000 2.090 320 R HA -0.002 4.339 4.340 0.002 0.000 0.228 320 R C 2.244 178.544 176.300 -0.000 0.000 1.110 320 R CA 1.055 57.155 56.100 -0.000 0.000 0.973 320 R CB -0.552 29.748 30.300 -0.000 0.000 0.869 320 R HN 0.234 nan 8.270 nan 0.000 0.440 321 I N 0.533 121.103 120.570 -0.000 0.000 2.208 321 I HA -0.329 3.842 4.170 0.002 0.000 0.245 321 I C 2.610 178.727 176.117 -0.000 0.000 1.097 321 I CA 1.788 63.088 61.300 -0.000 0.000 1.363 321 I CB -0.351 37.649 38.000 -0.000 0.000 1.051 321 I HN 0.410 nan 8.210 nan 0.000 0.413 322 Q N 1.057 120.857 119.800 -0.000 0.000 1.993 322 Q HA -0.292 4.049 4.340 0.002 0.000 0.202 322 Q C 2.169 178.169 176.000 -0.000 0.000 0.984 322 Q CA 1.987 57.790 55.803 -0.000 0.000 0.837 322 Q CB -0.196 28.542 28.738 -0.000 0.000 0.902 322 Q HN 0.427 nan 8.270 nan 0.000 0.423 323 E N 0.047 120.247 120.200 -0.000 0.000 2.095 323 E HA -0.274 4.077 4.350 0.002 0.000 0.212 323 E C 2.070 178.670 176.600 -0.000 0.000 1.044 323 E CA 1.948 58.348 56.400 -0.000 0.000 0.857 323 E CB -0.280 29.420 29.700 -0.000 0.000 0.764 323 E HN 0.473 nan 8.360 nan 0.000 0.462 324 L N 0.237 121.460 121.223 -0.000 0.000 2.056 324 L HA -0.175 4.166 4.340 0.002 0.000 0.207 324 L C 2.513 179.383 176.870 -0.000 0.000 1.078 324 L CA 1.345 56.184 54.840 -0.000 0.000 0.749 324 L CB -0.313 41.746 42.059 -0.000 0.000 0.901 324 L HN 0.186 nan 8.230 nan 0.000 0.433 325 E N -0.085 120.114 120.200 -0.000 0.000 2.110 325 E HA -0.231 4.120 4.350 0.002 0.000 0.193 325 E C 1.712 178.311 176.600 -0.000 0.000 0.988 325 E CA 1.340 57.740 56.400 -0.000 0.000 0.804 325 E CB -0.028 29.672 29.700 -0.000 0.000 0.745 325 E HN 0.453 nan 8.360 nan 0.000 0.458 326 D N 0.329 120.728 120.400 -0.000 0.000 2.117 326 D HA -0.126 4.515 4.640 0.002 0.000 0.198 326 D C 1.811 178.111 176.300 -0.000 0.000 0.982 326 D CA 0.662 54.662 54.000 -0.000 0.000 0.828 326 D CB -0.118 40.682 40.800 -0.000 0.000 0.967 326 D HN 0.051 nan 8.370 nan 0.000 0.464 327 L N 0.474 121.697 121.223 -0.000 0.000 2.131 327 L HA -0.093 4.248 4.340 0.002 0.000 0.210 327 L C 2.227 179.097 176.870 -0.000 0.000 1.092 327 L CA 0.971 55.811 54.840 -0.000 0.000 0.759 327 L CB -1.003 41.056 42.059 -0.000 0.000 0.903 327 L HN 0.089 nan 8.230 nan 0.000 0.435 328 L N -0.509 120.714 121.223 -0.000 0.000 2.044 328 L HA -0.027 4.314 4.340 0.002 0.000 0.205 328 L C 2.493 179.363 176.870 -0.000 0.000 1.075 328 L CA 1.909 56.749 54.840 -0.000 0.000 0.747 328 L CB -0.850 41.208 42.059 -0.000 0.000 0.903 328 L HN 0.152 nan 8.230 nan 0.000 0.435 329 A N -0.490 122.330 122.820 -0.000 0.000 1.902 329 A HA -0.235 4.086 4.320 0.002 0.000 0.217 329 A C 2.337 179.921 177.584 -0.000 0.000 1.181 329 A CA 1.986 54.023 52.037 -0.000 0.000 0.623 329 A CB -0.539 18.461 19.000 -0.000 0.000 0.818 329 A HN 0.502 nan 8.150 nan 0.000 0.443 330 K N -0.761 119.639 120.400 -0.000 0.000 2.097 330 K HA -0.181 4.140 4.320 0.002 0.000 0.206 330 K C 2.102 178.702 176.600 -0.000 0.000 1.049 330 K CA 1.531 57.818 56.287 -0.000 0.000 0.933 330 K CB -0.066 32.434 32.500 -0.000 0.000 0.717 330 K HN 0.547 nan 8.250 nan 0.000 0.442 331 E N 1.522 121.722 120.200 -0.000 0.000 2.047 331 E HA -0.163 4.188 4.350 0.002 0.000 0.191 331 E C 1.515 178.114 176.600 -0.000 0.000 0.987 331 E CA 1.598 57.998 56.400 -0.000 0.000 0.799 331 E CB 0.122 29.822 29.700 -0.000 0.000 0.752 331 E HN 0.105 nan 8.360 nan 0.000 0.449 332 K N 0.295 120.695 120.400 -0.000 0.000 2.044 332 K HA -0.181 4.140 4.320 0.002 0.000 0.210 332 K C 1.940 178.539 176.600 -0.000 0.000 1.049 332 K CA 1.634 57.921 56.287 -0.000 0.000 0.927 332 K CB -0.191 32.309 32.500 -0.000 0.000 0.713 332 K HN 0.197 nan 8.250 nan 0.000 0.443 333 D N 0.482 120.882 120.400 -0.000 0.000 2.092 333 D HA -0.138 4.503 4.640 0.002 0.000 0.193 333 D C 1.663 177.963 176.300 -0.000 0.000 0.994 333 D CA 1.119 55.119 54.000 -0.000 0.000 0.828 333 D CB -0.438 40.362 40.800 -0.000 0.000 0.963 333 D HN 0.131 nan 8.370 nan 0.000 0.450 334 N N 0.209 118.909 118.700 -0.000 0.000 2.137 334 N HA -0.141 4.600 4.740 0.002 0.000 0.190 334 N C 1.759 177.268 175.510 -0.000 0.000 1.017 334 N CA 0.875 53.925 53.050 -0.000 0.000 0.859 334 N CB -0.575 37.912 38.487 -0.000 0.000 1.002 334 N HN 0.023 nan 8.380 nan 0.000 0.428 335 S N 0.503 116.203 115.700 -0.000 0.000 2.345 335 S HA -0.005 4.466 4.470 0.002 0.000 0.220 335 S C 1.925 176.525 174.600 -0.000 0.000 1.031 335 S CA 0.799 58.999 58.200 -0.000 0.000 0.996 335 S CB 0.021 63.220 63.200 -0.000 0.000 0.882 335 S HN 0.209 nan 8.310 nan 0.000 0.445 336 R N 0.701 121.201 120.500 -0.000 0.000 2.096 336 R HA -0.169 4.172 4.340 0.002 0.000 0.240 336 R C 2.503 178.803 176.300 -0.000 0.000 1.139 336 R CA 2.099 58.199 56.100 -0.000 0.000 0.952 336 R CB -0.298 30.002 30.300 -0.000 0.000 0.854 336 R HN 0.556 nan 8.270 nan 0.000 0.436 337 R N -0.196 120.304 120.500 -0.000 0.000 2.193 337 R HA 0.031 4.372 4.340 0.002 0.000 0.213 337 R C 1.826 178.126 176.300 -0.000 0.000 1.055 337 R CA 1.280 57.380 56.100 -0.000 0.000 0.995 337 R CB -0.346 29.954 30.300 -0.000 0.000 0.893 337 R HN 0.169 nan 8.270 nan 0.000 0.459 338 M N 0.073 119.673 119.600 -0.000 0.000 2.200 338 M HA 0.008 4.489 4.480 0.002 0.000 0.265 338 M C 1.822 178.121 176.300 -0.001 0.000 1.066 338 M CA 1.147 56.447 55.300 -0.000 0.000 1.127 338 M CB -0.147 32.453 32.600 -0.000 0.000 1.379 338 M HN 0.155 nan 8.290 nan 0.000 0.420 339 L N -0.148 121.075 121.223 -0.001 0.000 2.046 339 L HA -0.179 4.162 4.340 0.002 0.000 0.208 339 L C 2.297 179.166 176.870 -0.001 0.000 1.077 339 L CA 1.857 56.697 54.840 -0.001 0.000 0.747 339 L CB -1.188 40.870 42.059 -0.001 0.000 0.896 339 L HN 0.335 nan 8.230 nan 0.000 0.432 340 T N -0.663 113.890 114.554 -0.001 0.000 2.746 340 T HA -0.157 4.194 4.350 0.002 0.000 0.267 340 T C 1.416 176.116 174.700 -0.000 0.000 1.039 340 T CA 1.367 63.467 62.100 -0.000 0.000 1.142 340 T CB -0.106 68.762 68.868 -0.000 0.000 0.866 340 T HN 0.284 nan 8.240 nan 0.000 0.444 341 D N 0.838 121.238 120.400 -0.000 0.000 2.144 341 D HA -0.027 4.614 4.640 0.002 0.000 0.200 341 D C 2.299 178.598 176.300 -0.000 0.000 0.978 341 D CA 0.787 54.786 54.000 -0.000 0.000 0.833 341 D CB -0.067 40.732 40.800 -0.000 0.000 0.961 341 D HN 0.218 nan 8.370 nan 0.000 0.470 342 K N 0.761 121.161 120.400 -0.001 0.000 1.985 342 K HA -0.101 4.220 4.320 0.002 0.000 0.210 342 K C 1.957 178.556 176.600 -0.001 0.000 1.047 342 K CA 0.695 56.982 56.287 -0.001 0.000 0.932 342 K CB -0.385 32.115 32.500 -0.001 0.000 0.716 342 K HN 0.094 nan 8.250 nan 0.000 0.439 343 E N 0.834 121.034 120.200 -0.001 0.000 2.130 343 E HA -0.215 4.137 4.350 0.002 0.000 0.196 343 E C 2.065 178.664 176.600 -0.001 0.000 0.998 343 E CA 1.075 57.475 56.400 -0.001 0.000 0.806 343 E CB -0.081 29.619 29.700 -0.001 0.000 0.738 343 E HN 0.225 nan 8.360 nan 0.000 0.459 344 R N 0.488 120.988 120.500 -0.001 0.000 2.148 344 R HA -0.053 4.288 4.340 0.002 0.000 0.223 344 R C 2.131 178.431 176.300 -0.000 0.000 1.088 344 R CA 1.049 57.149 56.100 -0.000 0.000 0.985 344 R CB 0.057 30.357 30.300 0.000 0.000 0.880 344 R HN 0.096 nan 8.270 nan 0.000 0.451 345 E N -0.121 120.078 120.200 -0.000 0.000 2.152 345 E HA -0.146 4.205 4.350 0.002 0.000 0.192 345 E C 1.826 178.426 176.600 -0.001 0.000 0.983 345 E CA 0.931 57.331 56.400 -0.000 0.000 0.818 345 E CB 0.116 29.816 29.700 -0.000 0.000 0.758 345 E HN 0.347 nan 8.360 nan 0.000 0.467 346 M N -0.322 119.277 119.600 -0.001 0.000 2.200 346 M HA -0.073 4.408 4.480 0.002 0.000 0.265 346 M C 2.208 178.507 176.300 -0.002 0.000 1.066 346 M CA 1.229 56.528 55.300 -0.002 0.000 1.127 346 M CB 0.140 32.739 32.600 -0.002 0.000 1.379 346 M HN 0.117 nan 8.290 nan 0.000 0.420 347 A N -0.475 122.344 122.820 -0.001 0.000 2.014 347 A HA -0.153 4.168 4.320 0.002 0.000 0.218 347 A C 1.962 179.546 177.584 -0.000 0.000 1.163 347 A CA 1.373 53.409 52.037 -0.001 0.000 0.652 347 A CB -0.635 18.365 19.000 -0.001 0.000 0.808 347 A HN 0.541 nan 8.150 nan 0.000 0.449 348 E N -0.010 120.190 120.200 0.000 0.000 2.110 348 E HA -0.165 4.186 4.350 0.002 0.000 0.193 348 E C 1.785 178.385 176.600 0.001 0.000 0.988 348 E CA 1.261 57.662 56.400 0.001 0.000 0.804 348 E CB -0.148 29.553 29.700 0.001 0.000 0.745 348 E HN 0.675 nan 8.360 nan 0.000 0.458 349 I N 0.137 120.707 120.570 -0.000 0.000 2.333 349 I HA -0.158 4.013 4.170 0.002 0.000 0.246 349 I C 2.660 178.776 176.117 -0.002 0.000 1.106 349 I CA 0.547 61.847 61.300 -0.001 0.000 1.411 349 I CB -0.127 37.872 38.000 -0.002 0.000 1.082 349 I HN -0.012 nan 8.210 nan 0.000 0.420 350 R N 0.385 120.883 120.500 -0.002 0.000 2.241 350 R HA -0.208 4.133 4.340 0.002 0.000 0.224 350 R C 1.452 177.751 176.300 -0.002 0.000 1.101 350 R CA 1.496 57.594 56.100 -0.003 0.000 0.995 350 R CB -0.207 30.091 30.300 -0.004 0.000 0.870 350 R HN 0.361 nan 8.270 nan 0.000 0.463 351 D N -0.390 120.010 120.400 0.000 0.000 2.216 351 D HA -0.065 4.576 4.640 0.002 0.000 0.208 351 D C 1.618 177.920 176.300 0.004 0.000 0.960 351 D CA 0.671 54.672 54.000 0.002 0.000 0.861 351 D CB 0.380 41.181 40.800 0.002 0.000 0.985 351 D HN 0.140 nan 8.370 nan 0.000 0.493 352 Q N -0.534 119.269 119.800 0.004 0.000 2.230 352 Q HA -0.038 4.303 4.340 0.002 0.000 0.202 352 Q C 1.958 177.961 176.000 0.006 0.000 0.963 352 Q CA 0.762 56.569 55.803 0.006 0.000 0.866 352 Q CB 0.054 28.795 28.738 0.005 0.000 0.931 352 Q HN 0.391 nan 8.270 nan 0.000 0.452 353 M N -0.146 119.455 119.600 0.001 0.000 2.254 353 M HA -0.156 4.325 4.480 0.002 0.000 0.265 353 M C 2.087 178.387 176.300 -0.001 0.000 1.066 353 M CA 1.056 56.354 55.300 -0.003 0.000 1.123 353 M CB 0.103 32.697 32.600 -0.009 0.000 1.388 353 M HN 0.090 nan 8.290 nan 0.000 0.425 354 Q N 0.524 120.326 119.800 0.002 0.000 2.123 354 Q HA -0.182 4.159 4.340 0.002 0.000 0.199 354 Q C 1.846 177.854 176.000 0.014 0.000 0.966 354 Q CA 1.641 57.447 55.803 0.006 0.000 0.845 354 Q CB -0.076 28.665 28.738 0.005 0.000 0.907 354 Q HN 0.358 nan 8.270 nan 0.000 0.439 355 Q N 0.202 120.011 119.800 0.015 0.000 1.993 355 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 355 Q C 1.991 178.010 176.000 0.032 0.000 0.984 355 Q CA 2.128 57.944 55.803 0.021 0.000 0.837 355 Q CB -0.266 28.482 28.738 0.017 0.000 0.902 355 Q HN 0.524 nan 8.270 nan 0.000 0.423 356 Q N -0.558 119.261 119.800 0.031 0.000 2.156 356 Q HA -0.222 4.119 4.340 0.002 0.000 0.211 356 Q C 1.986 178.031 176.000 0.075 0.000 0.995 356 Q CA 1.637 57.468 55.803 0.047 0.000 0.877 356 Q CB -0.341 28.415 28.738 0.029 0.000 0.920 356 Q HN 0.362 nan 8.270 nan 0.000 0.416 357 L N 1.049 122.302 121.223 0.049 0.000 2.072 357 L HA -0.109 4.232 4.340 0.002 0.000 0.205 357 L C 1.484 178.416 176.870 0.103 0.000 1.079 357 L CA 1.666 56.541 54.840 0.058 0.000 0.752 357 L CB -0.473 41.589 42.059 0.006 0.000 0.906 357 L HN 0.097 nan 8.230 nan 0.000 0.436 358 N N 0.209 118.950 118.700 0.068 0.000 2.120 358 N HA -0.176 4.565 4.740 0.002 0.000 0.188 358 N C 1.464 177.015 175.510 0.068 0.000 1.024 358 N CA 1.539 54.625 53.050 0.061 0.000 0.852 358 N CB -0.564 37.945 38.487 0.037 0.000 1.003 358 N HN 0.379 nan 8.380 nan 0.000 0.424 359 D N -0.051 120.391 120.400 0.070 0.000 2.092 359 D HA -0.174 4.467 4.640 0.002 0.000 0.193 359 D C 1.838 178.181 176.300 0.072 0.000 0.994 359 D CA 0.835 54.871 54.000 0.060 0.000 0.828 359 D CB -0.623 40.212 40.800 0.058 0.000 0.963 359 D HN 0.320 nan 8.370 nan 0.000 0.450 360 Y N 1.701 122.003 120.300 0.002 0.000 2.114 360 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 360 Y C 2.143 178.045 175.900 0.003 0.000 1.165 360 Y CA 1.971 60.073 58.100 0.002 0.000 1.148 360 Y CB -0.050 38.411 38.460 0.002 0.000 0.972 360 Y HN 0.021 nan 8.280 nan 0.000 0.504 361 E N -0.710 119.606 120.200 0.193 0.000 2.153 361 E HA -0.248 4.103 4.350 0.002 0.000 0.194 361 E C 2.144 178.744 176.600 0.001 0.000 0.988 361 E CA 1.119 57.581 56.400 0.103 0.000 0.811 361 E CB -0.070 29.694 29.700 0.107 0.000 0.746 361 E HN 0.494 nan 8.360 nan 0.000 0.466 362 Q N 0.297 120.094 119.800 -0.005 0.000 2.049 362 Q HA -0.093 4.248 4.340 0.002 0.000 0.198 362 Q C 2.277 178.241 176.000 -0.060 0.000 0.971 362 Q CA 0.784 56.573 55.803 -0.022 0.000 0.833 362 Q CB -0.416 28.318 28.738 -0.006 0.000 0.896 362 Q HN 0.238 nan 8.270 nan 0.000 0.434 363 L N 0.415 121.578 121.223 -0.100 0.000 2.093 363 L HA -0.106 4.235 4.340 0.002 0.000 0.208 363 L C 2.038 178.797 176.870 -0.185 0.000 1.085 363 L CA 1.074 55.833 54.840 -0.136 0.000 0.755 363 L CB -0.643 41.321 42.059 -0.158 0.000 0.904 363 L HN 0.187 nan 8.230 nan 0.000 0.435 364 L N -0.405 120.656 121.223 -0.271 0.000 2.079 364 L HA -0.233 4.108 4.340 0.002 0.000 0.210 364 L C 1.977 178.784 176.870 -0.105 0.000 1.081 364 L CA 1.817 56.521 54.840 -0.227 0.000 0.752 364 L CB -0.955 40.968 42.059 -0.226 0.000 0.896 364 L HN 0.322 nan 8.230 nan 0.000 0.433 365 D N -1.173 119.182 120.400 -0.074 0.000 2.144 365 D HA -0.127 4.514 4.640 0.002 0.000 0.200 365 D C 2.335 178.613 176.300 -0.038 0.000 0.978 365 D CA 1.387 55.363 54.000 -0.041 0.000 0.833 365 D CB -0.072 40.714 40.800 -0.025 0.000 0.961 365 D HN 0.246 nan 8.370 nan 0.000 0.470 366 V N 1.399 121.285 119.914 -0.046 0.000 2.255 366 V HA -0.227 3.894 4.120 0.002 0.000 0.247 366 V C 2.516 178.589 176.094 -0.035 0.000 1.051 366 V CA 1.440 63.719 62.300 -0.036 0.000 1.018 366 V CB -0.467 31.332 31.823 -0.040 0.000 0.641 366 V HN 0.167 nan 8.190 nan 0.000 0.445 367 K N 0.271 120.639 120.400 -0.053 0.000 2.001 367 K HA -0.195 4.126 4.320 0.002 0.000 0.214 367 K C 2.150 178.734 176.600 -0.027 0.000 1.050 367 K CA 1.955 58.215 56.287 -0.045 0.000 0.934 367 K CB -0.628 31.829 32.500 -0.071 0.000 0.718 367 K HN 0.434 nan 8.250 nan 0.000 0.443 368 L N 0.421 121.627 121.223 -0.029 0.000 2.043 368 L HA -0.219 4.122 4.340 0.002 0.000 0.212 368 L C 2.669 179.534 176.870 -0.008 0.000 1.075 368 L CA 1.493 56.324 54.840 -0.015 0.000 0.752 368 L CB -0.578 41.473 42.059 -0.014 0.000 0.891 368 L HN 0.245 nan 8.230 nan 0.000 0.432 369 A N -0.235 122.579 122.820 -0.010 0.000 1.969 369 A HA -0.110 4.211 4.320 0.002 0.000 0.218 369 A C 2.250 179.838 177.584 0.006 0.000 1.169 369 A CA 1.130 53.165 52.037 -0.004 0.000 0.635 369 A CB -0.515 18.482 19.000 -0.006 0.000 0.810 369 A HN 0.347 nan 8.150 nan 0.000 0.445 370 L N -0.481 120.746 121.223 0.007 0.000 2.056 370 L HA -0.184 4.157 4.340 0.002 0.000 0.207 370 L C 2.045 178.933 176.870 0.030 0.000 1.078 370 L CA 1.354 56.208 54.840 0.023 0.000 0.749 370 L CB -0.516 41.550 42.059 0.013 0.000 0.901 370 L HN 0.295 nan 8.230 nan 0.000 0.433 371 D N -0.243 120.167 120.400 0.017 0.000 2.123 371 D HA -0.212 4.429 4.640 0.002 0.000 0.196 371 D C 2.287 178.601 176.300 0.023 0.000 0.992 371 D CA 1.478 55.490 54.000 0.019 0.000 0.833 371 D CB -0.086 40.720 40.800 0.010 0.000 0.954 371 D HN 0.326 nan 8.370 nan 0.000 0.455 372 M N 0.195 119.804 119.600 0.014 0.000 2.175 372 M HA -0.115 4.366 4.480 0.002 0.000 0.264 372 M C 2.157 178.461 176.300 0.007 0.000 1.063 372 M CA 1.023 56.327 55.300 0.006 0.000 1.119 372 M CB -0.037 32.560 32.600 -0.004 0.000 1.377 372 M HN -0.025 nan 8.290 nan 0.000 0.415 373 E N 0.959 121.173 120.200 0.024 0.000 2.047 373 E HA -0.189 4.162 4.350 0.002 0.000 0.191 373 E C 1.928 178.612 176.600 0.141 0.000 0.987 373 E CA 1.037 57.461 56.400 0.039 0.000 0.799 373 E CB 0.170 29.920 29.700 0.084 0.000 0.752 373 E HN 0.324 nan 8.360 nan 0.000 0.449 374 I N 1.196 121.856 120.570 0.149 0.000 2.151 374 I HA -0.280 3.891 4.170 0.002 0.000 0.243 374 I C 2.453 178.641 176.117 0.119 0.000 1.080 374 I CA 1.205 62.598 61.300 0.154 0.000 1.339 374 I CB -1.290 36.758 38.000 0.079 0.000 1.039 374 I HN 0.132 nan 8.210 nan 0.000 0.409 375 S N 0.859 116.597 115.700 0.063 0.000 2.359 375 S HA -0.204 4.267 4.470 0.002 0.000 0.223 375 S C 2.226 176.843 174.600 0.028 0.000 1.039 375 S CA 1.626 59.849 58.200 0.037 0.000 1.042 375 S CB -0.399 62.811 63.200 0.017 0.000 0.915 375 S HN 0.585 nan 8.310 nan 0.000 0.439 376 A N 0.197 123.014 122.820 -0.004 0.000 1.908 376 A HA -0.120 4.201 4.320 0.002 0.000 0.218 376 A C 1.909 179.457 177.584 -0.061 0.000 1.181 376 A CA 1.524 53.522 52.037 -0.064 0.000 0.627 376 A CB -1.010 17.904 19.000 -0.143 0.000 0.818 376 A HN 0.603 nan 8.150 nan 0.000 0.445 377 Y N -0.319 119.979 120.300 -0.003 0.000 2.181 377 Y HA -0.215 4.336 4.550 0.002 0.000 0.288 377 Y C 2.768 178.666 175.900 -0.002 0.000 1.146 377 Y CA 1.789 59.888 58.100 -0.003 0.000 1.164 377 Y CB -0.154 38.304 38.460 -0.003 0.000 0.982 377 Y HN 0.236 nan 8.280 nan 0.000 0.515 378 R N 0.278 120.872 120.500 0.157 0.000 2.081 378 R HA -0.153 4.188 4.340 0.002 0.000 0.235 378 R C 2.100 178.434 176.300 0.056 0.000 1.131 378 R CA 1.580 57.732 56.100 0.086 0.000 0.960 378 R CB -0.227 30.109 30.300 0.059 0.000 0.856 378 R HN 0.323 nan 8.270 nan 0.000 0.436 379 K N 0.419 120.843 120.400 0.040 0.000 2.025 379 K HA -0.131 4.190 4.320 0.002 0.000 0.207 379 K C 2.066 178.678 176.600 0.019 0.000 1.049 379 K CA 0.992 57.290 56.287 0.020 0.000 0.933 379 K CB -0.299 32.203 32.500 0.004 0.000 0.714 379 K HN 0.030 nan 8.250 nan 0.000 0.438 380 L N 1.636 122.870 121.223 0.019 0.000 2.042 380 L HA -0.153 4.188 4.340 0.002 0.000 0.210 380 L C 1.851 178.746 176.870 0.041 0.000 1.076 380 L CA 1.605 56.457 54.840 0.019 0.000 0.749 380 L CB -0.326 41.737 42.059 0.007 0.000 0.893 380 L HN 0.122 nan 8.230 nan 0.000 0.432 381 L N -0.666 120.596 121.223 0.065 0.000 2.478 381 L HA -0.028 4.313 4.340 0.002 0.000 0.223 381 L C 1.022 177.912 176.870 0.034 0.000 1.140 381 L CA 0.063 54.936 54.840 0.056 0.000 0.842 381 L CB -0.405 41.693 42.059 0.065 0.000 0.953 381 L HN 0.304 nan 8.230 nan 0.000 0.452 382 E N 0.914 121.131 120.200 0.028 0.000 2.299 382 E HA 0.190 4.541 4.350 0.002 0.000 0.272 382 E C 0.470 177.078 176.600 0.014 0.000 1.043 382 E CA -0.237 56.174 56.400 0.019 0.000 0.895 382 E CB 0.720 30.430 29.700 0.017 0.000 1.011 382 E HN 0.181 nan 8.360 nan 0.000 0.432 383 G N 3.707 112.514 108.800 0.012 0.000 2.580 383 G HA2 0.124 4.085 3.960 0.002 0.000 0.278 383 G HA3 0.124 4.085 3.960 0.002 0.000 0.278 383 G C -0.237 174.668 174.900 0.007 0.000 1.212 383 G CA -0.517 44.589 45.100 0.009 0.000 0.939 383 G HN 0.756 nan 8.290 nan 0.000 0.513 384 E N -1.027 119.176 120.200 0.006 0.000 2.622 384 E HA 0.536 4.887 4.350 0.002 0.000 0.255 384 E C 0.639 177.242 176.600 0.004 0.000 1.313 384 E CA 0.008 56.411 56.400 0.005 0.000 1.011 384 E CB -0.072 29.630 29.700 0.004 0.000 1.173 384 E HN 1.046 nan 8.360 nan 0.000 0.601 385 E N 0.000 120.202 120.200 0.003 0.000 2.725 385 E HA 0.000 4.351 4.350 0.002 0.000 0.291 385 E CA 0.000 56.402 56.400 0.003 0.000 0.976 385 E CB 0.000 29.702 29.700 0.003 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440