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 2caz_1_D DATA FIRST_RESID 325 DATA SEQUENCE LNQLYNLVAQ DYALTDTIEC LSRMLHRGTI PLDTFVKQGR ELARQQFLVR DATA SEQUENCE WHIQRITSPL S 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 L HA 0.000 nan 4.340 nan 0.000 0.249 325 L C 0.000 176.892 176.870 0.037 0.000 1.165 325 L CA 0.000 54.852 54.840 0.020 0.000 0.813 325 L CB 0.000 42.061 42.059 0.003 0.000 0.961 326 N N 0.176 118.884 118.700 0.013 0.000 2.094 326 N HA -0.263 4.477 4.740 -0.001 0.000 0.191 326 N C 1.525 177.079 175.510 0.075 0.000 1.023 326 N CA 2.251 55.313 53.050 0.020 0.000 0.857 326 N CB -0.149 38.331 38.487 -0.012 0.000 1.013 326 N HN 0.499 nan 8.380 nan 0.000 0.426 327 Q N 0.597 120.424 119.800 0.046 0.000 2.012 327 Q HA -0.171 4.169 4.340 -0.001 0.000 0.211 327 Q C 2.034 178.056 176.000 0.035 0.000 1.009 327 Q CA 1.681 57.505 55.803 0.035 0.000 0.866 327 Q CB -1.052 27.710 28.738 0.041 0.000 0.945 327 Q HN 0.464 nan 8.270 nan 0.000 0.414 328 L N -0.337 120.914 121.223 0.048 0.000 1.978 328 L HA -0.252 4.087 4.340 -0.001 0.000 0.218 328 L C 2.251 179.135 176.870 0.024 0.000 1.075 328 L CA 2.613 57.470 54.840 0.029 0.000 0.767 328 L CB -1.400 40.680 42.059 0.034 0.000 0.890 328 L HN 0.596 nan 8.230 nan 0.000 0.434 329 Y N 1.548 121.815 120.300 -0.055 0.000 2.096 329 Y HA -0.348 4.202 4.550 -0.001 0.000 0.278 329 Y C 2.545 178.402 175.900 -0.072 0.000 1.192 329 Y CA 2.571 60.633 58.100 -0.063 0.000 1.143 329 Y CB -0.194 38.238 38.460 -0.047 0.000 0.963 329 Y HN 0.442 nan 8.280 nan 0.000 0.505 330 N N -0.111 118.651 118.700 0.103 0.000 2.216 330 N HA -0.130 4.609 4.740 -0.001 0.000 0.183 330 N C 1.964 177.432 175.510 -0.069 0.000 1.017 330 N CA 1.376 54.440 53.050 0.022 0.000 0.861 330 N CB -0.464 38.051 38.487 0.047 0.000 0.986 330 N HN 0.400 nan 8.380 nan 0.000 0.428 331 L N 0.843 122.015 121.223 -0.084 0.000 2.017 331 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 331 L C 2.238 179.022 176.870 -0.143 0.000 1.073 331 L CA 0.878 55.647 54.840 -0.118 0.000 0.745 331 L CB -0.683 41.290 42.059 -0.144 0.000 0.894 331 L HN -0.048 nan 8.230 nan 0.000 0.432 332 V N 0.544 120.343 119.914 -0.193 0.000 2.250 332 V HA -0.390 3.730 4.120 -0.001 0.000 0.250 332 V C 2.860 178.755 176.094 -0.331 0.000 1.060 332 V CA 2.055 64.180 62.300 -0.291 0.000 1.030 332 V CB -1.334 30.255 31.823 -0.391 0.000 0.643 332 V HN 0.528 nan 8.190 nan 0.000 0.445 333 A N -0.574 122.070 122.820 -0.294 0.000 1.903 333 A HA -0.371 3.949 4.320 -0.001 0.000 0.219 333 A C 2.200 179.735 177.584 -0.082 0.000 1.191 333 A CA 2.516 54.433 52.037 -0.201 0.000 0.638 333 A CB -0.650 18.261 19.000 -0.148 0.000 0.823 333 A HN 0.692 nan 8.150 nan 0.000 0.451 334 Q N -0.780 118.978 119.800 -0.070 0.000 2.045 334 Q HA -0.247 4.093 4.340 -0.001 0.000 0.206 334 Q C 2.030 178.043 176.000 0.022 0.000 0.991 334 Q CA 1.632 57.422 55.803 -0.020 0.000 0.851 334 Q CB -0.398 28.321 28.738 -0.033 0.000 0.911 334 Q HN 0.804 nan 8.270 nan 0.000 0.418 335 D N -0.009 120.399 120.400 0.013 0.000 2.127 335 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 335 D C 1.789 178.213 176.300 0.207 0.000 1.000 335 D CA 1.465 55.517 54.000 0.086 0.000 0.839 335 D CB -0.227 40.614 40.800 0.068 0.000 0.955 335 D HN 0.380 nan 8.370 nan 0.000 0.446 336 Y N 0.958 121.240 120.300 -0.030 0.000 2.053 336 Y HA -0.291 4.258 4.550 -0.001 0.000 0.277 336 Y C 2.845 178.735 175.900 -0.017 0.000 1.159 336 Y CA 0.786 58.871 58.100 -0.025 0.000 1.125 336 Y CB -0.323 38.114 38.460 -0.038 0.000 0.969 336 Y HN 0.064 nan 8.280 nan 0.000 0.492 337 A N 0.623 123.540 122.820 0.161 0.000 1.884 337 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 337 A C 2.209 179.827 177.584 0.057 0.000 1.197 337 A CA 2.026 54.111 52.037 0.081 0.000 0.637 337 A CB -1.274 17.755 19.000 0.049 0.000 0.827 337 A HN 0.482 nan 8.150 nan 0.000 0.450 338 L N -0.976 120.280 121.223 0.055 0.000 1.990 338 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 338 L C 2.861 179.754 176.870 0.038 0.000 1.072 338 L CA 2.022 56.887 54.840 0.040 0.000 0.755 338 L CB -1.276 40.808 42.059 0.041 0.000 0.889 338 L HN 0.403 nan 8.230 nan 0.000 0.432 339 T N -0.873 113.708 114.554 0.046 0.000 2.653 339 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 339 T C 1.560 176.270 174.700 0.017 0.000 1.035 339 T CA 1.857 63.973 62.100 0.027 0.000 1.154 339 T CB -0.363 68.506 68.868 0.003 0.000 0.862 339 T HN 0.332 nan 8.240 nan 0.000 0.441 340 D N 0.399 120.808 120.400 0.014 0.000 2.149 340 D HA -0.074 4.566 4.640 -0.001 0.000 0.198 340 D C 2.334 178.648 176.300 0.025 0.000 0.990 340 D CA 1.246 55.253 54.000 0.011 0.000 0.839 340 D CB -0.360 40.449 40.800 0.015 0.000 0.948 340 D HN 0.380 nan 8.370 nan 0.000 0.460 341 T N 0.734 115.306 114.554 0.029 0.000 2.737 341 T HA -0.050 4.300 4.350 -0.001 0.000 0.265 341 T C 2.274 176.999 174.700 0.043 0.000 1.038 341 T CA 0.486 62.605 62.100 0.031 0.000 1.144 341 T CB -0.120 68.761 68.868 0.021 0.000 0.866 341 T HN 0.140 nan 8.240 nan 0.000 0.434 342 I N 1.022 121.615 120.570 0.038 0.000 2.163 342 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 342 I C 2.698 178.888 176.117 0.123 0.000 1.085 342 I CA 1.425 62.759 61.300 0.057 0.000 1.347 342 I CB -0.397 37.624 38.000 0.034 0.000 1.044 342 I HN 0.319 nan 8.210 nan 0.000 0.408 343 E N -0.023 120.228 120.200 0.084 0.000 2.065 343 E HA -0.358 3.992 4.350 -0.001 0.000 0.201 343 E C 2.334 178.985 176.600 0.084 0.000 1.016 343 E CA 2.039 58.484 56.400 0.075 0.000 0.818 343 E CB -0.411 29.308 29.700 0.031 0.000 0.749 343 E HN 0.651 nan 8.360 nan 0.000 0.453 344 C N 0.660 120.002 119.300 0.069 0.000 2.398 344 C HA -0.168 4.291 4.460 -0.001 0.000 0.276 344 C C 2.592 177.646 174.990 0.106 0.000 1.222 344 C CA 0.748 59.806 59.018 0.066 0.000 1.746 344 C CB -1.023 26.746 27.740 0.050 0.000 2.039 344 C HN 0.364 nan 8.230 nan 0.000 0.470 345 L N 1.243 122.558 121.223 0.154 0.000 2.043 345 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 345 L C 2.995 180.065 176.870 0.334 0.000 1.075 345 L CA 2.376 57.371 54.840 0.258 0.000 0.752 345 L CB -0.957 41.266 42.059 0.273 0.000 0.891 345 L HN 0.550 nan 8.230 nan 0.000 0.432 346 S N -0.775 115.111 115.700 0.310 0.000 2.351 346 S HA -0.237 4.232 4.470 -0.001 0.000 0.220 346 S C 2.172 176.777 174.600 0.008 0.000 1.035 346 S CA 1.513 59.750 58.200 0.062 0.000 1.031 346 S CB -0.109 63.130 63.200 0.066 0.000 0.928 346 S HN 0.392 nan 8.310 nan 0.000 0.433 347 R N 0.295 120.819 120.500 0.040 0.000 2.113 347 R HA -0.126 4.213 4.340 -0.001 0.000 0.244 347 R C 2.594 178.936 176.300 0.070 0.000 1.142 347 R CA 2.116 58.236 56.100 0.034 0.000 0.953 347 R CB -0.481 29.829 30.300 0.018 0.000 0.860 347 R HN 0.457 nan 8.270 nan 0.000 0.438 348 M N 0.105 119.749 119.600 0.073 0.000 2.080 348 M HA -0.195 4.285 4.480 -0.001 0.000 0.260 348 M C 2.270 178.604 176.300 0.056 0.000 1.068 348 M CA 1.457 56.801 55.300 0.073 0.000 1.109 348 M CB -0.337 32.318 32.600 0.092 0.000 1.342 348 M HN 0.162 nan 8.290 nan 0.000 0.405 349 L N -0.486 120.755 121.223 0.029 0.000 2.046 349 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 349 L C 2.345 179.185 176.870 -0.050 0.000 1.077 349 L CA 2.173 56.981 54.840 -0.053 0.000 0.747 349 L CB -0.847 41.043 42.059 -0.282 0.000 0.896 349 L HN 0.318 nan 8.230 nan 0.000 0.432 350 H N 0.664 119.673 119.070 -0.101 0.000 2.321 350 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 350 H C 1.871 177.170 175.328 -0.048 0.000 1.087 350 H CA 2.142 58.142 56.048 -0.079 0.000 1.319 350 H CB -0.048 29.673 29.762 -0.068 0.000 1.379 350 H HN 0.450 nan 8.280 nan 0.000 0.501 351 R N -0.147 120.397 120.500 0.074 0.000 2.346 351 R HA 0.177 4.517 4.340 -0.001 0.000 0.225 351 R C 1.250 177.538 176.300 -0.020 0.000 0.987 351 R CA 0.545 56.659 56.100 0.024 0.000 1.106 351 R CB -0.254 30.097 30.300 0.085 0.000 1.090 351 R HN 0.455 nan 8.270 nan 0.000 0.502 352 G N 1.140 109.912 108.800 -0.047 0.000 2.205 352 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.269 352 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.269 352 G C 0.867 175.761 174.900 -0.009 0.000 0.977 352 G CA 1.129 46.204 45.100 -0.042 0.000 0.652 352 G HN 0.514 nan 8.290 nan 0.000 0.539 353 T N -1.300 113.259 114.554 0.008 0.000 3.219 353 T HA 0.366 4.716 4.350 -0.001 0.000 0.264 353 T C 0.770 175.487 174.700 0.028 0.000 1.178 353 T CA 1.177 63.288 62.100 0.018 0.000 1.057 353 T CB 0.352 69.234 68.868 0.024 0.000 0.919 353 T HN 1.093 nan 8.240 nan 0.000 0.545 354 I N 0.362 120.951 120.570 0.032 0.000 2.644 354 I HA 0.428 4.597 4.170 -0.001 0.000 0.291 354 I C -2.842 173.301 176.117 0.043 0.000 1.180 354 I CA -2.905 58.425 61.300 0.051 0.000 1.040 354 I CB 2.306 40.360 38.000 0.090 0.000 1.255 354 I HN -0.176 nan 8.210 nan 0.000 0.422 355 P HA 0.033 nan 4.420 nan 0.000 0.271 355 P C 0.269 177.601 177.300 0.053 0.000 1.228 355 P CA -0.081 63.040 63.100 0.035 0.000 0.797 355 P CB 0.451 32.172 31.700 0.035 0.000 0.914 356 L N -0.344 120.900 121.223 0.035 0.000 2.492 356 L HA 0.050 4.389 4.340 -0.001 0.000 0.223 356 L C 1.512 178.437 176.870 0.092 0.000 1.132 356 L CA 1.624 56.484 54.840 0.034 0.000 0.850 356 L CB -0.717 41.342 42.059 0.001 0.000 0.966 356 L HN 0.313 nan 8.230 nan 0.000 0.454 357 D N -1.278 119.177 120.400 0.092 0.000 2.525 357 D HA -0.001 4.639 4.640 -0.001 0.000 0.248 357 D C 1.865 178.228 176.300 0.106 0.000 1.000 357 D CA 0.991 55.048 54.000 0.095 0.000 0.923 357 D CB 0.414 41.245 40.800 0.053 0.000 1.101 357 D HN 0.169 nan 8.370 nan 0.000 0.493 358 T N 1.431 116.039 114.554 0.091 0.000 2.760 358 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 358 T C 1.679 176.431 174.700 0.087 0.000 1.047 358 T CA 0.819 62.962 62.100 0.070 0.000 1.139 358 T CB -0.437 68.470 68.868 0.065 0.000 0.855 358 T HN 0.132 nan 8.240 nan 0.000 0.471 359 F N 2.179 122.132 119.950 0.006 0.000 2.069 359 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 359 F C 2.234 178.039 175.800 0.008 0.000 1.113 359 F CA 1.021 59.026 58.000 0.009 0.000 1.214 359 F CB -0.684 38.323 39.000 0.011 0.000 0.978 359 F HN -0.056 nan 8.300 nan 0.000 0.474 360 V N 0.944 120.903 119.914 0.074 0.000 2.231 360 V HA -0.379 3.740 4.120 -0.001 0.000 0.248 360 V C 2.482 178.501 176.094 -0.126 0.000 1.054 360 V CA 2.431 64.712 62.300 -0.032 0.000 1.015 360 V CB -0.975 30.892 31.823 0.074 0.000 0.638 360 V HN 0.291 nan 8.190 nan 0.000 0.444 361 K N -0.603 119.757 120.400 -0.067 0.000 1.977 361 K HA -0.264 4.056 4.320 -0.001 0.000 0.218 361 K C 2.424 178.958 176.600 -0.111 0.000 1.051 361 K CA 2.011 58.258 56.287 -0.067 0.000 0.953 361 K CB -0.358 32.123 32.500 -0.033 0.000 0.727 361 K HN 0.353 nan 8.250 nan 0.000 0.445 362 Q N -0.352 119.373 119.800 -0.125 0.000 2.096 362 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 362 Q C 2.173 178.043 176.000 -0.216 0.000 0.982 362 Q CA 1.829 57.548 55.803 -0.139 0.000 0.850 362 Q CB -0.853 27.821 28.738 -0.106 0.000 0.901 362 Q HN 0.533 nan 8.270 nan 0.000 0.422 363 G N 0.786 109.343 108.800 -0.405 0.000 2.514 363 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 363 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 363 G C 1.572 176.330 174.900 -0.236 0.000 1.198 363 G CA 1.018 45.834 45.100 -0.474 0.000 0.780 363 G HN 0.308 nan 8.290 nan 0.000 0.565 364 R N 0.100 120.489 120.500 -0.186 0.000 2.094 364 R HA -0.104 4.236 4.340 -0.001 0.000 0.239 364 R C 2.554 178.808 176.300 -0.076 0.000 1.137 364 R CA 1.543 57.582 56.100 -0.102 0.000 0.943 364 R CB -0.459 29.793 30.300 -0.079 0.000 0.850 364 R HN 0.490 nan 8.270 nan 0.000 0.433 365 E N 0.796 120.949 120.200 -0.078 0.000 2.160 365 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 365 E C 1.892 178.469 176.600 -0.039 0.000 0.991 365 E CA 1.056 57.425 56.400 -0.052 0.000 0.810 365 E CB 0.036 29.706 29.700 -0.050 0.000 0.742 365 E HN 0.330 nan 8.360 nan 0.000 0.466 366 L N 0.050 121.240 121.223 -0.056 0.000 2.007 366 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 366 L C 2.725 179.593 176.870 -0.004 0.000 1.073 366 L CA 1.040 55.860 54.840 -0.032 0.000 0.744 366 L CB -0.596 41.432 42.059 -0.052 0.000 0.898 366 L HN 0.133 nan 8.230 nan 0.000 0.435 367 A N 0.131 122.943 122.820 -0.013 0.000 1.869 367 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 367 A C 2.409 180.033 177.584 0.066 0.000 1.203 367 A CA 2.221 54.275 52.037 0.028 0.000 0.638 367 A CB -0.881 18.126 19.000 0.011 0.000 0.831 367 A HN 0.375 nan 8.150 nan 0.000 0.450 368 R N -1.029 119.488 120.500 0.027 0.000 2.159 368 R HA -0.271 4.069 4.340 -0.001 0.000 0.249 368 R C 2.320 178.674 176.300 0.091 0.000 1.136 368 R CA 2.375 58.492 56.100 0.027 0.000 0.951 368 R CB -0.580 29.706 30.300 -0.024 0.000 0.876 368 R HN 0.629 nan 8.270 nan 0.000 0.440 369 Q N 0.552 120.389 119.800 0.061 0.000 2.030 369 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 369 Q C 2.107 178.173 176.000 0.111 0.000 0.986 369 Q CA 1.779 57.625 55.803 0.072 0.000 0.843 369 Q CB -0.337 28.423 28.738 0.038 0.000 0.904 369 Q HN 0.504 nan 8.270 nan 0.000 0.420 370 Q N -0.661 119.201 119.800 0.103 0.000 2.014 370 Q HA -0.210 4.130 4.340 -0.001 0.000 0.207 370 Q C 2.077 178.170 176.000 0.155 0.000 0.993 370 Q CA 1.884 57.752 55.803 0.107 0.000 0.850 370 Q CB -0.403 28.391 28.738 0.092 0.000 0.916 370 Q HN 0.365 nan 8.270 nan 0.000 0.417 371 F N 1.116 121.100 119.950 0.056 0.000 2.063 371 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 371 F C 1.956 177.839 175.800 0.138 0.000 1.105 371 F CA 1.901 59.950 58.000 0.082 0.000 1.215 371 F CB -0.401 38.623 39.000 0.040 0.000 0.972 371 F HN 0.071 nan 8.300 nan 0.000 0.483 372 L N -0.434 121.031 121.223 0.404 0.000 2.043 372 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 372 L C 2.358 179.381 176.870 0.254 0.000 1.075 372 L CA 1.365 56.404 54.840 0.331 0.000 0.752 372 L CB -1.105 41.107 42.059 0.255 0.000 0.891 372 L HN 0.130 nan 8.230 nan 0.000 0.432 373 V N -0.154 119.848 119.914 0.146 0.000 2.233 373 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 373 V C 2.675 178.812 176.094 0.071 0.000 1.050 373 V CA 2.103 64.451 62.300 0.081 0.000 1.010 373 V CB -0.660 31.175 31.823 0.021 0.000 0.637 373 V HN 0.404 nan 8.190 nan 0.000 0.444 374 R N -0.324 120.181 120.500 0.009 0.000 2.097 374 R HA -0.266 4.073 4.340 -0.001 0.000 0.236 374 R C 2.038 178.301 176.300 -0.061 0.000 1.135 374 R CA 2.579 58.653 56.100 -0.045 0.000 0.934 374 R CB -1.176 29.076 30.300 -0.080 0.000 0.846 374 R HN 0.630 nan 8.270 nan 0.000 0.431 375 W N 0.703 121.783 121.300 -0.367 0.000 2.342 375 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 375 W C 2.245 178.696 176.519 -0.114 0.000 1.213 375 W CA 2.101 59.241 57.345 -0.342 0.000 1.251 375 W CB -0.545 28.574 29.460 -0.567 0.000 1.136 375 W HN 0.356 nan 8.180 nan 0.000 0.526 376 H N 0.445 119.573 119.070 0.095 0.000 2.422 376 H HA -0.179 4.377 4.556 -0.001 0.000 0.298 376 H C 2.015 177.209 175.328 -0.223 0.000 1.098 376 H CA 2.333 58.354 56.048 -0.045 0.000 1.315 376 H CB -0.398 29.442 29.762 0.130 0.000 1.382 376 H HN 0.286 nan 8.280 nan 0.000 0.523 377 I N 0.635 121.220 120.570 0.024 0.000 2.252 377 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 377 I C 2.590 178.597 176.117 -0.183 0.000 1.102 377 I CA 0.743 62.017 61.300 -0.044 0.000 1.385 377 I CB -0.117 37.853 38.000 -0.050 0.000 1.064 377 I HN 0.180 nan 8.210 nan 0.000 0.414 378 Q N 0.632 120.256 119.800 -0.293 0.000 2.096 378 Q HA -0.234 4.105 4.340 -0.001 0.000 0.208 378 Q C 2.270 178.025 176.000 -0.408 0.000 0.993 378 Q CA 1.522 57.115 55.803 -0.350 0.000 0.862 378 Q CB -0.611 27.857 28.738 -0.450 0.000 0.915 378 Q HN 0.435 nan 8.270 nan 0.000 0.416 379 R N 0.113 120.241 120.500 -0.621 0.000 2.112 379 R HA -0.135 4.205 4.340 -0.001 0.000 0.242 379 R C 2.419 178.539 176.300 -0.300 0.000 1.137 379 R CA 1.401 57.179 56.100 -0.537 0.000 0.944 379 R CB -0.816 29.064 30.300 -0.701 0.000 0.857 379 R HN 0.365 nan 8.270 nan 0.000 0.435 380 I N 0.035 120.469 120.570 -0.226 0.000 2.193 380 I HA -0.166 4.004 4.170 -0.001 0.000 0.240 380 I C 1.640 177.696 176.117 -0.101 0.000 1.084 380 I CA 1.343 62.570 61.300 -0.121 0.000 1.365 380 I CB -0.366 37.607 38.000 -0.046 0.000 1.064 380 I HN 0.101 nan 8.210 nan 0.000 0.410 381 T N 0.093 114.585 114.554 -0.103 0.000 3.194 381 T HA -0.034 4.315 4.350 -0.001 0.000 0.251 381 T C 1.804 176.453 174.700 -0.085 0.000 1.132 381 T CA 0.704 62.757 62.100 -0.079 0.000 1.028 381 T CB -0.080 68.747 68.868 -0.068 0.000 0.976 381 T HN 0.323 nan 8.240 nan 0.000 0.535 382 S N 2.101 117.734 115.700 -0.111 0.000 2.398 382 S HA -0.051 4.418 4.470 -0.001 0.000 0.220 382 S C -1.537 173.022 174.600 -0.069 0.000 1.038 382 S CA 0.480 58.620 58.200 -0.100 0.000 1.080 382 S CB -1.200 61.926 63.200 -0.124 0.000 1.039 382 S HN 0.264 nan 8.310 nan 0.000 0.419 383 P HA 0.104 nan 4.420 nan 0.000 0.261 383 P C -0.503 176.775 177.300 -0.037 0.000 1.165 383 P CA 0.360 63.433 63.100 -0.045 0.000 0.759 383 P CB -0.157 31.518 31.700 -0.042 0.000 0.772 384 L N 0.364 121.569 121.223 -0.029 0.000 3.927 384 L HA -0.168 4.172 4.340 -0.001 0.000 0.540 384 L C 0.730 177.584 176.870 -0.026 0.000 1.118 384 L CA 1.955 56.781 54.840 -0.024 0.000 0.761 384 L CB -2.536 39.511 42.059 -0.019 0.000 1.212 384 L HN 0.760 nan 8.230 nan 0.000 0.771 385 S N 0.000 115.682 115.700 -0.029 0.000 2.498 385 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 385 S CA 0.000 nan 58.200 nan 0.000 1.107 385 S CB 0.000 nan 63.200 nan 0.000 0.593 385 S HN 0.000 nan 8.310 nan 0.000 0.517