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 1ujw_1_B DATA FIRST_RESID 323 DATA SEQUENCE YERARAELNQ ANEDVARNQE RQAKAVQVYN SRKSELDAAN KTLADAIAEI DATA SEQUENCE KQFNRFAHDP MAGGHRMWQM AGLKAQRAQT DVNNKQAAFD AAAKEKSDAD DATA SEQUENCE AALSSAMESR KKKEDK 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 323 Y HA 0.000 nan 4.550 nan 0.000 0.201 323 Y C 0.000 175.899 175.900 -0.001 0.000 1.272 323 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 323 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 324 E N 1.393 121.750 120.200 0.263 0.000 2.427 324 E HA 0.046 4.396 4.350 0.000 0.000 0.196 324 E C 1.987 178.566 176.600 -0.034 0.000 1.028 324 E CA 0.395 56.835 56.400 0.067 0.000 0.864 324 E CB 0.008 29.834 29.700 0.209 0.000 0.813 324 E HN 0.423 nan 8.360 nan 0.000 0.514 325 R N -0.479 120.010 120.500 -0.018 0.000 2.241 325 R HA -0.071 4.270 4.340 0.000 0.000 0.224 325 R C 1.537 177.793 176.300 -0.074 0.000 1.101 325 R CA 1.148 57.229 56.100 -0.032 0.000 0.995 325 R CB 0.067 30.361 30.300 -0.009 0.000 0.870 325 R HN 0.154 nan 8.270 nan 0.000 0.463 326 A N -0.200 122.534 122.820 -0.143 0.000 2.085 326 A HA 0.066 4.387 4.320 0.000 0.000 0.208 326 A C 1.887 179.341 177.584 -0.216 0.000 1.191 326 A CA -0.162 51.774 52.037 -0.169 0.000 0.799 326 A CB -0.018 18.873 19.000 -0.181 0.000 0.877 326 A HN 0.087 nan 8.150 nan 0.000 0.473 327 R N 0.347 120.662 120.500 -0.309 0.000 2.276 327 R HA 0.107 4.447 4.340 0.000 0.000 0.203 327 R C 1.582 177.810 176.300 -0.120 0.000 1.017 327 R CA 1.119 57.072 56.100 -0.246 0.000 1.010 327 R CB -0.293 29.822 30.300 -0.308 0.000 0.900 327 R HN 0.401 nan 8.270 nan 0.000 0.469 328 A N 0.586 123.349 122.820 -0.095 0.000 2.081 328 A HA 0.020 4.340 4.320 0.000 0.000 0.214 328 A C 1.402 178.955 177.584 -0.051 0.000 1.158 328 A CA 0.401 52.405 52.037 -0.055 0.000 0.724 328 A CB 0.061 19.038 19.000 -0.038 0.000 0.826 328 A HN 0.352 nan 8.150 nan 0.000 0.463 329 E N -0.737 119.424 120.200 -0.065 0.000 2.489 329 E HA 0.038 4.389 4.350 0.000 0.000 0.193 329 E C 1.345 177.913 176.600 -0.053 0.000 1.057 329 E CA 0.300 56.668 56.400 -0.053 0.000 0.866 329 E CB 0.174 29.842 29.700 -0.053 0.000 0.916 329 E HN 0.580 nan 8.360 nan 0.000 0.500 330 L N -0.229 120.957 121.223 -0.062 0.000 2.500 330 L HA 0.178 4.519 4.340 0.000 0.000 0.219 330 L C 1.669 178.516 176.870 -0.038 0.000 1.057 330 L CA 0.992 55.802 54.840 -0.051 0.000 0.854 330 L CB -0.021 42.001 42.059 -0.061 0.000 1.078 330 L HN -0.112 nan 8.230 nan 0.000 0.480 331 N N -1.239 117.437 118.700 -0.040 0.000 2.289 331 N HA -0.190 4.550 4.740 0.000 0.000 0.184 331 N C 1.835 177.331 175.510 -0.022 0.000 1.016 331 N CA 0.982 54.016 53.050 -0.028 0.000 0.872 331 N CB 0.141 38.612 38.487 -0.026 0.000 0.973 331 N HN 0.403 nan 8.380 nan 0.000 0.433 332 Q N -0.714 119.072 119.800 -0.024 0.000 2.373 332 Q HA 0.156 4.496 4.340 0.000 0.000 0.210 332 Q C 1.799 177.788 176.000 -0.019 0.000 0.913 332 Q CA 0.447 56.239 55.803 -0.020 0.000 0.911 332 Q CB 0.244 28.970 28.738 -0.019 0.000 1.040 332 Q HN 0.409 nan 8.270 nan 0.000 0.521 333 A N 1.446 124.252 122.820 -0.023 0.000 1.933 333 A HA -0.176 4.144 4.320 0.000 0.000 0.218 333 A C 1.738 179.311 177.584 -0.018 0.000 1.175 333 A CA 1.353 53.378 52.037 -0.021 0.000 0.628 333 A CB -0.397 18.588 19.000 -0.024 0.000 0.814 333 A HN 0.308 nan 8.150 nan 0.000 0.444 334 N N -0.287 118.403 118.700 -0.018 0.000 2.244 334 N HA -0.146 4.594 4.740 0.000 0.000 0.183 334 N C 1.663 177.166 175.510 -0.012 0.000 1.016 334 N CA 1.515 54.556 53.050 -0.015 0.000 0.866 334 N CB -0.256 38.223 38.487 -0.014 0.000 0.980 334 N HN 0.602 nan 8.380 nan 0.000 0.430 335 E N 1.274 121.466 120.200 -0.013 0.000 2.274 335 E HA -0.095 4.255 4.350 0.000 0.000 0.194 335 E C 0.735 177.329 176.600 -0.010 0.000 0.996 335 E CA 1.069 57.463 56.400 -0.011 0.000 0.840 335 E CB -0.113 29.581 29.700 -0.010 0.000 0.772 335 E HN 0.280 nan 8.360 nan 0.000 0.491 336 D N -1.210 119.182 120.400 -0.012 0.000 2.183 336 D HA -0.083 4.557 4.640 0.000 0.000 0.205 336 D C 1.797 178.090 176.300 -0.012 0.000 0.962 336 D CA 1.107 55.100 54.000 -0.012 0.000 0.849 336 D CB 0.178 40.971 40.800 -0.013 0.000 0.978 336 D HN 0.164 nan 8.370 nan 0.000 0.488 337 V N 0.055 119.961 119.914 -0.012 0.000 2.809 337 V HA -0.012 4.108 4.120 0.000 0.000 0.256 337 V C 1.861 177.949 176.094 -0.011 0.000 1.080 337 V CA 1.604 63.896 62.300 -0.012 0.000 1.102 337 V CB -0.224 31.591 31.823 -0.013 0.000 0.705 337 V HN 0.166 nan 8.190 nan 0.000 0.475 338 A N 1.421 124.236 122.820 -0.010 0.000 1.855 338 A HA -0.218 4.103 4.320 0.000 0.000 0.215 338 A C 2.361 179.940 177.584 -0.008 0.000 1.191 338 A CA 2.018 54.050 52.037 -0.008 0.000 0.613 338 A CB -0.718 18.278 19.000 -0.007 0.000 0.829 338 A HN 0.697 nan 8.150 nan 0.000 0.442 339 R N 0.163 120.658 120.500 -0.008 0.000 2.120 339 R HA -0.045 4.295 4.340 0.000 0.000 0.234 339 R C 1.564 177.859 176.300 -0.008 0.000 1.123 339 R CA 1.891 57.986 56.100 -0.007 0.000 0.975 339 R CB -0.536 29.760 30.300 -0.007 0.000 0.866 339 R HN 0.622 nan 8.270 nan 0.000 0.446 340 N N -0.206 118.488 118.700 -0.010 0.000 2.494 340 N HA -0.080 4.660 4.740 0.000 0.000 0.182 340 N C 1.280 176.782 175.510 -0.013 0.000 1.076 340 N CA 0.540 53.583 53.050 -0.012 0.000 0.908 340 N CB 0.177 38.656 38.487 -0.014 0.000 0.967 340 N HN 0.478 nan 8.380 nan 0.000 0.449 341 Q N 0.684 120.477 119.800 -0.012 0.000 2.165 341 Q HA -0.021 4.319 4.340 0.000 0.000 0.197 341 Q C 1.246 177.240 176.000 -0.010 0.000 0.952 341 Q CA 0.773 56.569 55.803 -0.012 0.000 0.848 341 Q CB 0.279 29.011 28.738 -0.010 0.000 0.931 341 Q HN 0.321 nan 8.270 nan 0.000 0.470 342 E N 0.398 120.594 120.200 -0.007 0.000 2.150 342 E HA -0.133 4.218 4.350 0.000 0.000 0.193 342 E C 1.804 178.401 176.600 -0.004 0.000 0.985 342 E CA 0.562 56.960 56.400 -0.004 0.000 0.814 342 E CB 0.042 29.740 29.700 -0.003 0.000 0.752 342 E HN 0.071 nan 8.360 nan 0.000 0.466 343 R N 0.616 121.112 120.500 -0.006 0.000 2.307 343 R HA -0.044 4.296 4.340 0.000 0.000 0.199 343 R C 1.917 178.211 176.300 -0.010 0.000 1.000 343 R CA 0.613 56.710 56.100 -0.006 0.000 1.023 343 R CB 0.189 30.485 30.300 -0.008 0.000 0.908 343 R HN 0.217 nan 8.270 nan 0.000 0.473 344 Q N -0.936 118.856 119.800 -0.013 0.000 2.349 344 Q HA 0.069 4.409 4.340 0.000 0.000 0.209 344 Q C 1.589 177.579 176.000 -0.016 0.000 0.920 344 Q CA 0.725 56.516 55.803 -0.021 0.000 0.901 344 Q CB 0.401 29.123 28.738 -0.027 0.000 1.021 344 Q HN 0.333 nan 8.270 nan 0.000 0.519 345 A N 0.777 123.592 122.820 -0.009 0.000 1.968 345 A HA -0.130 4.191 4.320 0.000 0.000 0.217 345 A C 1.963 179.552 177.584 0.008 0.000 1.169 345 A CA 1.416 53.452 52.037 -0.002 0.000 0.638 345 A CB -0.186 18.814 19.000 -0.001 0.000 0.812 345 A HN 0.164 nan 8.150 nan 0.000 0.446 346 K N 0.084 120.488 120.400 0.008 0.000 2.097 346 K HA 0.080 4.401 4.320 0.000 0.000 0.205 346 K C 1.828 178.443 176.600 0.024 0.000 1.050 346 K CA 1.306 57.602 56.287 0.015 0.000 0.938 346 K CB -0.336 32.170 32.500 0.010 0.000 0.718 346 K HN 0.322 nan 8.250 nan 0.000 0.442 347 A N -0.264 122.566 122.820 0.018 0.000 2.167 347 A HA 0.017 4.337 4.320 0.000 0.000 0.214 347 A C 1.979 179.594 177.584 0.051 0.000 1.151 347 A CA 0.876 52.931 52.037 0.029 0.000 0.735 347 A CB -0.139 18.865 19.000 0.006 0.000 0.802 347 A HN 0.143 nan 8.150 nan 0.000 0.467 348 V N -0.528 119.406 119.914 0.032 0.000 2.500 348 V HA -0.164 3.956 4.120 0.000 0.000 0.243 348 V C 2.627 178.787 176.094 0.110 0.000 1.039 348 V CA 1.730 64.056 62.300 0.044 0.000 1.053 348 V CB -0.246 31.571 31.823 -0.010 0.000 0.695 348 V HN 0.731 nan 8.190 nan 0.000 0.463 349 Q N 0.126 119.971 119.800 0.075 0.000 2.096 349 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 349 Q C 2.195 178.248 176.000 0.089 0.000 0.982 349 Q CA 2.200 58.048 55.803 0.074 0.000 0.850 349 Q CB -0.114 28.651 28.738 0.046 0.000 0.901 349 Q HN 0.493 nan 8.270 nan 0.000 0.422 350 V N 0.483 120.450 119.914 0.088 0.000 2.358 350 V HA -0.246 3.874 4.120 0.000 0.000 0.246 350 V C 2.118 178.284 176.094 0.121 0.000 1.047 350 V CA 1.962 64.311 62.300 0.082 0.000 1.035 350 V CB -0.899 30.960 31.823 0.060 0.000 0.658 350 V HN 0.447 nan 8.190 nan 0.000 0.452 351 Y N 1.779 122.093 120.300 0.024 0.000 2.163 351 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 351 Y C 2.539 178.511 175.900 0.121 0.000 1.136 351 Y CA 2.055 60.181 58.100 0.043 0.000 1.147 351 Y CB -0.153 38.306 38.460 -0.002 0.000 0.987 351 Y HN 0.290 nan 8.280 nan 0.000 0.509 352 N N -0.240 118.650 118.700 0.316 0.000 2.244 352 N HA -0.143 4.598 4.740 0.000 0.000 0.183 352 N C 1.911 177.474 175.510 0.088 0.000 1.016 352 N CA 1.371 54.548 53.050 0.212 0.000 0.866 352 N CB -0.429 38.166 38.487 0.180 0.000 0.980 352 N HN 0.307 nan 8.380 nan 0.000 0.430 353 S N 0.818 116.563 115.700 0.075 0.000 2.368 353 S HA -0.054 4.416 4.470 0.000 0.000 0.225 353 S C 1.964 176.577 174.600 0.021 0.000 1.030 353 S CA 0.993 59.217 58.200 0.041 0.000 0.999 353 S CB 0.064 63.288 63.200 0.041 0.000 0.844 353 S HN 0.195 nan 8.310 nan 0.000 0.459 354 R N 1.652 122.172 120.500 0.034 0.000 2.062 354 R HA 0.111 4.452 4.340 0.000 0.000 0.229 354 R C 2.212 178.502 176.300 -0.016 0.000 1.128 354 R CA 1.293 57.425 56.100 0.052 0.000 0.960 354 R CB -0.634 29.745 30.300 0.131 0.000 0.855 354 R HN 0.224 nan 8.270 nan 0.000 0.432 355 K N 0.029 120.395 120.400 -0.057 0.000 2.152 355 K HA -0.051 4.269 4.320 0.000 0.000 0.206 355 K C 2.045 178.521 176.600 -0.206 0.000 1.048 355 K CA 1.778 57.867 56.287 -0.330 0.000 0.933 355 K CB -0.502 31.872 32.500 -0.210 0.000 0.721 355 K HN 0.077 nan 8.250 nan 0.000 0.447 356 S N 0.111 115.756 115.700 -0.091 0.000 2.345 356 S HA -0.089 4.382 4.470 0.000 0.000 0.219 356 S C 1.633 176.194 174.600 -0.066 0.000 1.031 356 S CA 1.344 59.508 58.200 -0.060 0.000 0.984 356 S CB -0.260 62.928 63.200 -0.019 0.000 0.874 356 S HN 0.482 nan 8.310 nan 0.000 0.451 357 E N 0.257 120.424 120.200 -0.055 0.000 2.204 357 E HA -0.102 4.248 4.350 0.000 0.000 0.194 357 E C 1.904 178.461 176.600 -0.072 0.000 0.989 357 E CA 0.944 57.316 56.400 -0.047 0.000 0.824 357 E CB -0.127 29.557 29.700 -0.027 0.000 0.756 357 E HN 0.361 nan 8.360 nan 0.000 0.477 358 L N 1.126 122.277 121.223 -0.119 0.000 2.049 358 L HA -0.080 4.260 4.340 0.000 0.000 0.203 358 L C 1.335 178.110 176.870 -0.158 0.000 1.074 358 L CA 1.876 56.620 54.840 -0.161 0.000 0.749 358 L CB -0.305 41.581 42.059 -0.288 0.000 0.907 358 L HN -0.106 nan 8.230 nan 0.000 0.439 359 D N 0.067 120.360 120.400 -0.179 0.000 2.221 359 D HA -0.146 4.494 4.640 0.000 0.000 0.204 359 D C 2.106 178.355 176.300 -0.086 0.000 0.982 359 D CA 1.306 55.226 54.000 -0.134 0.000 0.857 359 D CB -0.082 40.642 40.800 -0.126 0.000 0.934 359 D HN 0.533 nan 8.370 nan 0.000 0.475 360 A N 0.677 123.453 122.820 -0.074 0.000 1.854 360 A HA 0.101 4.421 4.320 0.000 0.000 0.214 360 A C 2.264 179.821 177.584 -0.046 0.000 1.192 360 A CA 1.732 53.739 52.037 -0.050 0.000 0.611 360 A CB -0.747 18.228 19.000 -0.041 0.000 0.832 360 A HN 0.210 nan 8.150 nan 0.000 0.442 361 A N -0.347 122.442 122.820 -0.052 0.000 2.015 361 A HA -0.153 4.168 4.320 0.000 0.000 0.219 361 A C 1.861 179.417 177.584 -0.046 0.000 1.163 361 A CA 1.564 53.575 52.037 -0.044 0.000 0.646 361 A CB -0.800 18.174 19.000 -0.044 0.000 0.806 361 A HN 0.702 nan 8.150 nan 0.000 0.448 362 N N -1.245 117.419 118.700 -0.060 0.000 2.409 362 N HA -0.067 4.673 4.740 0.000 0.000 0.179 362 N C 1.723 177.206 175.510 -0.044 0.000 1.032 362 N CA 0.462 53.478 53.050 -0.057 0.000 0.898 362 N CB 0.007 38.447 38.487 -0.078 0.000 0.971 362 N HN 0.185 nan 8.380 nan 0.000 0.441 363 K N 0.156 120.531 120.400 -0.042 0.000 2.284 363 K HA -0.001 4.319 4.320 0.000 0.000 0.198 363 K C 1.954 178.540 176.600 -0.024 0.000 1.048 363 K CA 0.809 57.077 56.287 -0.032 0.000 0.987 363 K CB -0.047 32.434 32.500 -0.031 0.000 0.800 363 K HN 0.230 nan 8.250 nan 0.000 0.486 364 T N 0.153 114.693 114.554 -0.024 0.000 2.951 364 T HA -0.108 4.243 4.350 0.000 0.000 0.268 364 T C 1.876 176.565 174.700 -0.017 0.000 1.073 364 T CA 0.701 62.790 62.100 -0.018 0.000 1.134 364 T CB -0.037 68.821 68.868 -0.017 0.000 0.884 364 T HN 0.031 nan 8.240 nan 0.000 0.479 365 L N 2.086 123.296 121.223 -0.022 0.000 1.988 365 L HA 0.374 4.714 4.340 0.000 0.000 0.207 365 L C 2.871 179.730 176.870 -0.017 0.000 1.071 365 L CA 2.087 56.915 54.840 -0.021 0.000 0.744 365 L CB -1.596 40.447 42.059 -0.025 0.000 0.893 365 L HN 0.317 nan 8.230 nan 0.000 0.433 366 A N -0.870 121.939 122.820 -0.019 0.000 2.024 366 A HA -0.222 4.098 4.320 0.000 0.000 0.220 366 A C 1.897 179.473 177.584 -0.013 0.000 1.164 366 A CA 1.766 53.793 52.037 -0.017 0.000 0.643 366 A CB -0.886 18.102 19.000 -0.020 0.000 0.806 366 A HN 0.584 nan 8.150 nan 0.000 0.451 367 D N 0.236 120.630 120.400 -0.010 0.000 2.088 367 D HA -0.089 4.552 4.640 0.000 0.000 0.191 367 D C 2.358 178.660 176.300 0.004 0.000 0.992 367 D CA 1.870 55.868 54.000 -0.003 0.000 0.831 367 D CB -0.606 40.194 40.800 -0.000 0.000 0.973 367 D HN 0.369 nan 8.370 nan 0.000 0.447 368 A N 0.507 123.330 122.820 0.005 0.000 1.903 368 A HA -0.224 4.096 4.320 0.000 0.000 0.219 368 A C 2.401 179.992 177.584 0.012 0.000 1.191 368 A CA 1.594 53.638 52.037 0.012 0.000 0.638 368 A CB -0.969 18.029 19.000 -0.003 0.000 0.823 368 A HN 0.308 nan 8.150 nan 0.000 0.451 369 I N -0.694 119.876 120.570 -0.000 0.000 2.546 369 I HA -0.188 3.982 4.170 0.000 0.000 0.255 369 I C 2.802 178.918 176.117 -0.001 0.000 1.163 369 I CA 0.816 62.117 61.300 0.001 0.000 1.457 369 I CB -0.207 37.791 38.000 -0.003 0.000 1.092 369 I HN 0.363 nan 8.210 nan 0.000 0.434 370 A N 0.340 123.152 122.820 -0.014 0.000 1.874 370 A HA -0.198 4.123 4.320 0.000 0.000 0.214 370 A C 2.272 179.813 177.584 -0.072 0.000 1.189 370 A CA 1.368 53.382 52.037 -0.038 0.000 0.615 370 A CB -0.556 18.421 19.000 -0.038 0.000 0.830 370 A HN 0.403 nan 8.150 nan 0.000 0.443 371 E N -0.026 120.145 120.200 -0.047 0.000 2.114 371 E HA -0.247 4.103 4.350 0.000 0.000 0.199 371 E C 1.788 178.381 176.600 -0.012 0.000 1.008 371 E CA 1.743 58.116 56.400 -0.044 0.000 0.810 371 E CB -0.289 29.478 29.700 0.112 0.000 0.739 371 E HN 0.662 nan 8.360 nan 0.000 0.456 372 I N 0.482 121.092 120.570 0.067 0.000 2.127 372 I HA -0.312 3.858 4.170 0.000 0.000 0.241 372 I C 2.464 178.661 176.117 0.133 0.000 1.075 372 I CA 1.481 62.872 61.300 0.152 0.000 1.334 372 I CB -0.188 37.866 38.000 0.091 0.000 1.040 372 I HN 0.069 nan 8.210 nan 0.000 0.405 373 K N 0.019 120.433 120.400 0.023 0.000 2.280 373 K HA -0.240 4.081 4.320 0.000 0.000 0.202 373 K C 2.042 178.576 176.600 -0.109 0.000 1.047 373 K CA 1.005 57.283 56.287 -0.016 0.000 0.942 373 K CB -0.113 32.371 32.500 -0.027 0.000 0.739 373 K HN 0.359 nan 8.250 nan 0.000 0.457 374 Q N 0.267 119.918 119.800 -0.248 0.000 1.967 374 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 374 Q C 0.885 176.652 176.000 -0.388 0.000 0.985 374 Q CA 1.791 57.317 55.803 -0.461 0.000 0.839 374 Q CB 0.001 28.213 28.738 -0.877 0.000 0.906 374 Q HN 0.320 nan 8.270 nan 0.000 0.423 375 F N 0.137 120.204 119.950 0.195 0.000 2.664 375 F HA 0.252 4.779 4.527 0.000 0.000 0.301 375 F C 1.359 177.283 175.800 0.206 0.000 1.126 375 F CA -0.438 57.782 58.000 0.366 0.000 1.373 375 F CB -0.149 39.145 39.000 0.491 0.000 1.042 375 F HN 0.127 nan 8.300 nan 0.000 0.535 376 N N 1.866 120.643 118.700 0.129 0.000 2.364 376 N HA -0.159 4.581 4.740 0.000 0.000 0.183 376 N C 2.191 177.506 175.510 -0.326 0.000 1.022 376 N CA 0.700 53.712 53.050 -0.064 0.000 0.883 376 N CB -0.096 38.393 38.487 0.003 0.000 0.965 376 N HN 0.420 nan 8.380 nan 0.000 0.438 377 R N -0.632 119.652 120.500 -0.360 0.000 2.189 377 R HA -0.053 4.287 4.340 0.000 0.000 0.223 377 R C 0.916 176.853 176.300 -0.604 0.000 1.092 377 R CA 0.943 56.737 56.100 -0.510 0.000 0.989 377 R CB -0.714 29.233 30.300 -0.587 0.000 0.876 377 R HN 0.177 nan 8.270 nan 0.000 0.457 378 F N 0.876 120.678 119.950 -0.246 0.000 2.765 378 F HA 0.355 4.883 4.527 0.000 0.000 0.302 378 F C 2.404 177.931 175.800 -0.455 0.000 1.111 378 F CA 0.122 57.988 58.000 -0.223 0.000 1.359 378 F CB 0.240 39.210 39.000 -0.050 0.000 1.097 378 F HN 0.089 nan 8.300 nan 0.000 0.577 379 A N 0.153 122.480 122.820 -0.821 0.000 1.933 379 A HA -0.209 4.112 4.320 0.000 0.000 0.218 379 A C 1.038 178.176 177.584 -0.743 0.000 1.175 379 A CA 1.465 52.602 52.037 -1.499 0.000 0.628 379 A CB -1.164 16.812 19.000 -1.707 0.000 0.814 379 A HN 0.578 nan 8.150 nan 0.000 0.444 380 H N -1.383 117.551 119.070 -0.227 0.000 2.640 380 H HA 0.479 5.035 4.556 0.000 0.000 0.312 380 H C -0.833 174.483 175.328 -0.019 0.000 1.110 380 H CA 0.253 56.253 56.048 -0.081 0.000 1.098 380 H CB -0.054 29.667 29.762 -0.068 0.000 1.485 380 H HN 0.315 nan 8.280 nan 0.000 0.526 381 D N 0.199 120.643 120.400 0.073 0.000 2.584 381 D HA 0.118 4.759 4.640 0.000 0.000 0.238 381 D C -2.361 173.845 176.300 -0.157 0.000 1.302 381 D CA -1.884 52.125 54.000 0.015 0.000 0.884 381 D CB 1.098 41.936 40.800 0.063 0.000 1.456 381 D HN -0.024 nan 8.370 nan 0.000 0.528 382 P HA 0.053 nan 4.420 nan 0.000 0.237 382 P C 1.421 178.485 177.300 -0.393 0.000 1.178 382 P CA 0.449 63.070 63.100 -0.797 0.000 0.766 382 P CB 0.091 31.522 31.700 -0.448 0.000 0.876 383 M N -1.530 117.959 119.600 -0.186 0.000 2.595 383 M HA 0.142 4.622 4.480 0.000 0.000 0.248 383 M C 1.781 178.045 176.300 -0.060 0.000 1.119 383 M CA 0.562 55.804 55.300 -0.097 0.000 1.079 383 M CB -0.803 31.765 32.600 -0.053 0.000 1.472 383 M HN -0.049 nan 8.290 nan 0.000 0.501 384 A N 0.458 123.254 122.820 -0.040 0.000 1.929 384 A HA 0.231 4.551 4.320 0.000 0.000 0.216 384 A C 2.086 179.630 177.584 -0.068 0.000 1.176 384 A CA 1.927 53.973 52.037 0.015 0.000 0.628 384 A CB -0.619 18.468 19.000 0.145 0.000 0.816 384 A HN 0.563 nan 8.150 nan 0.000 0.444 385 G N -2.346 106.406 108.800 -0.080 0.000 2.336 385 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 385 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 385 G C 1.526 176.239 174.900 -0.312 0.000 1.053 385 G CA 0.780 45.794 45.100 -0.143 0.000 0.625 385 G HN 1.398 nan 8.290 nan 0.000 0.511 386 G N -0.267 108.136 108.800 -0.661 0.000 2.484 386 G HA2 0.079 4.039 3.960 0.000 0.000 0.218 386 G HA3 0.079 4.039 3.960 0.000 0.000 0.218 386 G C 1.113 175.615 174.900 -0.663 0.000 1.130 386 G CA 1.729 46.090 45.100 -1.232 0.000 0.784 386 G HN 0.879 nan 8.290 nan 0.000 0.543 387 H N 0.235 119.102 119.070 -0.337 0.000 2.387 387 H HA 0.024 4.580 4.556 0.000 0.000 0.299 387 H C 2.551 177.959 175.328 0.133 0.000 1.090 387 H CA 1.554 57.625 56.048 0.038 0.000 1.332 387 H CB 0.030 29.815 29.762 0.037 0.000 1.386 387 H HN 0.207 nan 8.280 nan 0.000 0.516 388 R N 0.022 120.601 120.500 0.132 0.000 2.096 388 R HA -0.120 4.220 4.340 0.000 0.000 0.235 388 R C 1.891 178.147 176.300 -0.073 0.000 1.127 388 R CA 1.506 57.642 56.100 0.059 0.000 0.968 388 R CB -0.120 30.181 30.300 0.001 0.000 0.861 388 R HN 0.407 nan 8.270 nan 0.000 0.440 389 M N -0.803 118.657 119.600 -0.233 0.000 2.202 389 M HA -0.223 4.257 4.480 0.000 0.000 0.262 389 M C 1.924 178.103 176.300 -0.201 0.000 1.063 389 M CA 1.173 56.192 55.300 -0.469 0.000 1.097 389 M CB -1.019 30.896 32.600 -1.142 0.000 1.382 389 M HN 0.321 nan 8.290 nan 0.000 0.413 390 W N 1.682 122.894 121.300 -0.146 0.000 2.402 390 W HA -0.168 4.492 4.660 0.000 0.000 0.286 390 W C 2.132 178.616 176.519 -0.058 0.000 1.221 390 W CA 1.330 58.689 57.345 0.024 0.000 1.257 390 W CB -0.194 29.269 29.460 0.006 0.000 1.120 390 W HN 0.298 nan 8.180 nan 0.000 0.551 391 Q N -0.349 119.347 119.800 -0.173 0.000 2.062 391 Q HA -0.179 4.161 4.340 0.000 0.000 0.196 391 Q C 2.360 178.219 176.000 -0.234 0.000 0.967 391 Q CA 1.573 57.163 55.803 -0.356 0.000 0.832 391 Q CB -0.553 28.095 28.738 -0.150 0.000 0.899 391 Q HN 0.268 nan 8.270 nan 0.000 0.442 392 M N 0.578 120.096 119.600 -0.138 0.000 2.106 392 M HA -0.205 4.275 4.480 0.000 0.000 0.259 392 M C 2.373 178.618 176.300 -0.091 0.000 1.068 392 M CA 1.604 56.841 55.300 -0.105 0.000 1.100 392 M CB -0.806 31.734 32.600 -0.101 0.000 1.351 392 M HN 0.297 nan 8.290 nan 0.000 0.404 393 A N 0.346 123.124 122.820 -0.070 0.000 1.883 393 A HA -0.066 4.254 4.320 0.000 0.000 0.217 393 A C 2.402 179.937 177.584 -0.083 0.000 1.186 393 A CA 2.091 54.125 52.037 -0.006 0.000 0.624 393 A CB -1.467 17.613 19.000 0.134 0.000 0.822 393 A HN 0.543 nan 8.150 nan 0.000 0.444 394 G N -0.550 108.127 108.800 -0.205 0.000 2.422 394 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 394 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 394 G C 1.449 176.256 174.900 -0.154 0.000 1.140 394 G CA 1.136 46.102 45.100 -0.224 0.000 0.775 394 G HN 0.518 nan 8.290 nan 0.000 0.545 395 L N 1.359 122.498 121.223 -0.141 0.000 2.109 395 L HA 0.095 4.435 4.340 0.000 0.000 0.207 395 L C 2.719 179.547 176.870 -0.070 0.000 1.086 395 L CA 2.383 57.163 54.840 -0.100 0.000 0.760 395 L CB -0.401 41.606 42.059 -0.087 0.000 0.910 395 L HN 0.374 nan 8.230 nan 0.000 0.437 396 K N -0.709 119.655 120.400 -0.061 0.000 2.296 396 K HA 0.070 4.390 4.320 0.000 0.000 0.200 396 K C 1.725 178.304 176.600 -0.035 0.000 1.048 396 K CA 1.010 57.274 56.287 -0.039 0.000 0.966 396 K CB -0.314 32.171 32.500 -0.024 0.000 0.754 396 K HN 0.285 nan 8.250 nan 0.000 0.466 397 A N 1.970 124.763 122.820 -0.045 0.000 1.929 397 A HA -0.175 4.145 4.320 0.000 0.000 0.216 397 A C 2.198 179.757 177.584 -0.042 0.000 1.176 397 A CA 1.317 53.330 52.037 -0.040 0.000 0.628 397 A CB -0.459 18.513 19.000 -0.046 0.000 0.816 397 A HN 0.592 nan 8.150 nan 0.000 0.444 398 Q N -0.654 119.114 119.800 -0.053 0.000 2.245 398 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 398 Q C 2.071 178.049 176.000 -0.036 0.000 0.955 398 Q CA 0.968 56.743 55.803 -0.046 0.000 0.870 398 Q CB -0.092 28.611 28.738 -0.057 0.000 0.945 398 Q HN 0.626 nan 8.270 nan 0.000 0.461 399 R N -0.240 120.238 120.500 -0.035 0.000 2.093 399 R HA 0.032 4.373 4.340 0.000 0.000 0.224 399 R C 2.276 178.561 176.300 -0.025 0.000 1.101 399 R CA 1.019 57.102 56.100 -0.028 0.000 0.979 399 R CB -0.133 30.150 30.300 -0.028 0.000 0.877 399 R HN 0.326 nan 8.270 nan 0.000 0.441 400 A N 0.464 123.269 122.820 -0.026 0.000 1.930 400 A HA -0.194 4.126 4.320 0.000 0.000 0.217 400 A C 2.018 179.587 177.584 -0.024 0.000 1.175 400 A CA 1.180 53.203 52.037 -0.024 0.000 0.627 400 A CB -0.256 18.730 19.000 -0.023 0.000 0.815 400 A HN 0.174 nan 8.150 nan 0.000 0.443 401 Q N 0.191 119.977 119.800 -0.025 0.000 2.230 401 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 401 Q C 1.926 177.915 176.000 -0.019 0.000 0.963 401 Q CA 2.245 58.035 55.803 -0.022 0.000 0.866 401 Q CB -0.636 28.088 28.738 -0.023 0.000 0.931 401 Q HN 0.694 nan 8.270 nan 0.000 0.452 402 T N -3.018 111.525 114.554 -0.019 0.000 3.067 402 T HA 0.014 4.364 4.350 0.000 0.000 0.261 402 T C 1.262 175.954 174.700 -0.014 0.000 1.110 402 T CA 0.918 63.009 62.100 -0.015 0.000 1.113 402 T CB -0.088 68.771 68.868 -0.015 0.000 0.917 402 T HN 0.184 nan 8.240 nan 0.000 0.499 403 D N 0.896 121.286 120.400 -0.017 0.000 2.194 403 D HA 0.027 4.667 4.640 0.000 0.000 0.204 403 D C 2.016 178.304 176.300 -0.020 0.000 0.964 403 D CA 0.302 54.291 54.000 -0.017 0.000 0.846 403 D CB -0.121 40.667 40.800 -0.019 0.000 0.962 403 D HN 0.220 nan 8.370 nan 0.000 0.490 404 V N 0.636 120.536 119.914 -0.023 0.000 2.427 404 V HA -0.163 3.957 4.120 0.000 0.000 0.248 404 V C 1.997 178.080 176.094 -0.018 0.000 1.051 404 V CA 1.452 63.734 62.300 -0.029 0.000 1.048 404 V CB -0.470 31.334 31.823 -0.031 0.000 0.666 404 V HN 0.319 nan 8.190 nan 0.000 0.456 405 N N 0.233 118.926 118.700 -0.011 0.000 2.300 405 N HA -0.111 4.630 4.740 0.000 0.000 0.179 405 N C 1.579 177.092 175.510 0.004 0.000 1.016 405 N CA 1.288 54.337 53.050 -0.002 0.000 0.876 405 N CB -0.105 38.381 38.487 -0.002 0.000 0.979 405 N HN 0.586 nan 8.380 nan 0.000 0.432 406 N N 0.822 119.522 118.700 0.000 0.000 2.106 406 N HA -0.073 4.667 4.740 0.000 0.000 0.188 406 N C 1.367 176.884 175.510 0.010 0.000 1.029 406 N CA 0.918 53.970 53.050 0.004 0.000 0.848 406 N CB 0.157 38.644 38.487 -0.001 0.000 1.007 406 N HN -0.043 nan 8.380 nan 0.000 0.423 407 K N 0.578 120.980 120.400 0.003 0.000 2.296 407 K HA -0.040 4.280 4.320 0.000 0.000 0.200 407 K C 1.853 178.471 176.600 0.030 0.000 1.048 407 K CA 0.753 57.043 56.287 0.004 0.000 0.966 407 K CB -0.146 32.340 32.500 -0.024 0.000 0.754 407 K HN 0.197 nan 8.250 nan 0.000 0.466 408 Q N 0.174 119.992 119.800 0.029 0.000 2.163 408 Q HA 0.116 4.456 4.340 0.000 0.000 0.198 408 Q C 1.780 177.848 176.000 0.113 0.000 0.954 408 Q CA 1.317 57.165 55.803 0.075 0.000 0.851 408 Q CB -0.123 28.638 28.738 0.037 0.000 0.928 408 Q HN 0.188 nan 8.270 nan 0.000 0.459 409 A N 0.360 123.217 122.820 0.062 0.000 1.933 409 A HA -0.046 4.275 4.320 0.000 0.000 0.218 409 A C 2.223 179.835 177.584 0.047 0.000 1.175 409 A CA 1.725 53.791 52.037 0.047 0.000 0.628 409 A CB -0.977 18.039 19.000 0.026 0.000 0.814 409 A HN 0.515 nan 8.150 nan 0.000 0.444 410 A N -1.809 121.045 122.820 0.057 0.000 2.016 410 A HA 0.139 4.459 4.320 0.000 0.000 0.217 410 A C 1.904 179.524 177.584 0.061 0.000 1.162 410 A CA 1.198 53.263 52.037 0.046 0.000 0.662 410 A CB -0.530 18.494 19.000 0.040 0.000 0.812 410 A HN 0.681 nan 8.150 nan 0.000 0.450 411 F N 0.671 120.581 119.950 -0.066 0.000 2.456 411 F HA 0.007 4.534 4.527 0.000 0.000 0.298 411 F C 1.182 176.939 175.800 -0.072 0.000 1.104 411 F CA 1.257 59.189 58.000 -0.113 0.000 1.435 411 F CB 0.145 39.056 39.000 -0.148 0.000 1.078 411 F HN 0.169 nan 8.300 nan 0.000 0.546 412 D N 0.347 120.720 120.400 -0.045 0.000 2.249 412 D HA 0.043 4.683 4.640 0.000 0.000 0.205 412 D C 2.279 178.516 176.300 -0.105 0.000 0.962 412 D CA 1.129 55.069 54.000 -0.101 0.000 0.860 412 D CB -0.248 40.560 40.800 0.013 0.000 0.955 412 D HN 0.341 nan 8.370 nan 0.000 0.505 413 A N 0.372 123.154 122.820 -0.063 0.000 2.067 413 A HA 0.217 4.537 4.320 0.000 0.000 0.217 413 A C 2.086 179.637 177.584 -0.054 0.000 1.156 413 A CA 1.433 53.444 52.037 -0.043 0.000 0.683 413 A CB -0.093 18.898 19.000 -0.015 0.000 0.808 413 A HN 0.197 nan 8.150 nan 0.000 0.455 414 A N -0.878 121.884 122.820 -0.097 0.000 2.063 414 A HA 0.530 4.850 4.320 0.000 0.000 0.211 414 A C 2.193 179.757 177.584 -0.034 0.000 1.177 414 A CA 1.104 53.105 52.037 -0.060 0.000 0.759 414 A CB -0.434 18.529 19.000 -0.061 0.000 0.857 414 A HN 0.807 nan 8.150 nan 0.000 0.468 415 A N -0.208 122.492 122.820 -0.200 0.000 2.072 415 A HA 0.070 4.390 4.320 0.000 0.000 0.216 415 A C 1.948 179.489 177.584 -0.072 0.000 1.156 415 A CA 1.456 53.426 52.037 -0.112 0.000 0.701 415 A CB -0.254 18.514 19.000 -0.387 0.000 0.816 415 A HN 0.427 nan 8.150 nan 0.000 0.458 416 K N -0.259 120.095 120.400 -0.077 0.000 2.217 416 K HA -0.123 4.197 4.320 0.000 0.000 0.202 416 K C 1.656 178.237 176.600 -0.032 0.000 1.051 416 K CA 1.469 57.729 56.287 -0.046 0.000 0.952 416 K CB 0.081 32.557 32.500 -0.039 0.000 0.736 416 K HN 0.423 nan 8.250 nan 0.000 0.453 417 E N 0.220 120.404 120.200 -0.026 0.000 2.481 417 E HA -0.025 4.325 4.350 0.000 0.000 0.198 417 E C 1.323 177.912 176.600 -0.018 0.000 1.027 417 E CA 0.381 56.771 56.400 -0.017 0.000 0.900 417 E CB 0.347 30.042 29.700 -0.009 0.000 0.993 417 E HN 0.167 nan 8.360 nan 0.000 0.482 418 K N -0.780 119.605 120.400 -0.026 0.000 2.202 418 K HA 0.094 4.414 4.320 0.000 0.000 0.201 418 K C 2.016 178.565 176.600 -0.084 0.000 1.051 418 K CA 0.945 57.188 56.287 -0.073 0.000 0.977 418 K CB -0.215 32.190 32.500 -0.159 0.000 0.792 418 K HN 0.066 nan 8.250 nan 0.000 0.469 419 S N 0.778 116.437 115.700 -0.067 0.000 2.368 419 S HA -0.142 4.328 4.470 0.000 0.000 0.224 419 S C 1.236 175.811 174.600 -0.042 0.000 1.029 419 S CA 1.835 60.002 58.200 -0.055 0.000 0.988 419 S CB -0.430 62.744 63.200 -0.042 0.000 0.838 419 S HN 0.363 nan 8.310 nan 0.000 0.462 420 D N 0.974 121.354 120.400 -0.034 0.000 2.178 420 D HA 0.111 4.751 4.640 0.000 0.000 0.202 420 D C 1.959 178.243 176.300 -0.027 0.000 0.974 420 D CA 1.205 55.189 54.000 -0.026 0.000 0.841 420 D CB -0.291 40.496 40.800 -0.021 0.000 0.953 420 D HN 0.490 nan 8.370 nan 0.000 0.478 421 A N 0.095 122.896 122.820 -0.031 0.000 2.081 421 A HA -0.030 4.291 4.320 0.000 0.000 0.214 421 A C 1.609 179.172 177.584 -0.035 0.000 1.158 421 A CA 0.656 52.675 52.037 -0.030 0.000 0.724 421 A CB 0.101 19.084 19.000 -0.028 0.000 0.826 421 A HN -0.047 nan 8.150 nan 0.000 0.463 422 D N 0.347 120.720 120.400 -0.045 0.000 2.149 422 D HA 0.025 4.665 4.640 0.000 0.000 0.201 422 D C 2.074 178.353 176.300 -0.035 0.000 0.972 422 D CA 1.440 55.412 54.000 -0.047 0.000 0.835 422 D CB -0.139 40.624 40.800 -0.062 0.000 0.966 422 D HN 0.399 nan 8.370 nan 0.000 0.476 423 A N 0.429 123.230 122.820 -0.031 0.000 2.072 423 A HA 0.251 4.571 4.320 0.000 0.000 0.216 423 A C 2.157 179.728 177.584 -0.021 0.000 1.156 423 A CA 1.280 53.302 52.037 -0.025 0.000 0.701 423 A CB -0.167 18.819 19.000 -0.023 0.000 0.816 423 A HN 0.188 nan 8.150 nan 0.000 0.458 424 A N -0.233 122.574 122.820 -0.021 0.000 1.897 424 A HA 0.079 4.399 4.320 0.000 0.000 0.215 424 A C 2.058 179.631 177.584 -0.018 0.000 1.181 424 A CA 1.480 53.507 52.037 -0.018 0.000 0.620 424 A CB -0.582 18.408 19.000 -0.017 0.000 0.821 424 A HN 0.581 nan 8.150 nan 0.000 0.443 425 L N -0.381 120.830 121.223 -0.020 0.000 2.017 425 L HA -0.093 4.247 4.340 0.000 0.000 0.208 425 L C 2.538 179.397 176.870 -0.019 0.000 1.073 425 L CA 2.526 57.355 54.840 -0.019 0.000 0.745 425 L CB -0.654 41.391 42.059 -0.022 0.000 0.894 425 L HN 0.286 nan 8.230 nan 0.000 0.432 426 S N -1.555 114.133 115.700 -0.020 0.000 2.402 426 S HA -0.147 4.323 4.470 0.000 0.000 0.229 426 S C 2.101 176.691 174.600 -0.016 0.000 1.021 426 S CA 1.245 59.434 58.200 -0.019 0.000 0.974 426 S CB -0.349 62.839 63.200 -0.020 0.000 0.800 426 S HN 0.753 nan 8.310 nan 0.000 0.484 427 S N 0.212 115.903 115.700 -0.016 0.000 2.503 427 S HA 0.339 4.809 4.470 0.000 0.000 0.217 427 S C 1.786 176.378 174.600 -0.014 0.000 0.999 427 S CA 0.599 58.791 58.200 -0.014 0.000 0.914 427 S CB -0.073 63.119 63.200 -0.013 0.000 0.782 427 S HN 0.459 nan 8.310 nan 0.000 0.520 428 A N 1.625 124.437 122.820 -0.014 0.000 2.066 428 A HA 0.269 4.589 4.320 0.000 0.000 0.218 428 A C 2.204 179.780 177.584 -0.014 0.000 1.157 428 A CA 0.980 53.008 52.037 -0.014 0.000 0.670 428 A CB -0.545 18.446 19.000 -0.014 0.000 0.804 428 A HN 0.612 nan 8.150 nan 0.000 0.453 429 M N -0.911 118.681 119.600 -0.014 0.000 2.287 429 M HA -0.077 4.403 4.480 0.000 0.000 0.266 429 M C 2.172 178.464 176.300 -0.013 0.000 1.079 429 M CA 1.577 56.868 55.300 -0.014 0.000 1.146 429 M CB -0.257 32.335 32.600 -0.014 0.000 1.374 429 M HN 0.725 nan 8.290 nan 0.000 0.435 430 E N 0.343 120.536 120.200 -0.013 0.000 2.077 430 E HA -0.163 4.188 4.350 0.000 0.000 0.193 430 E C 1.677 178.269 176.600 -0.013 0.000 0.989 430 E CA 1.938 58.331 56.400 -0.012 0.000 0.800 430 E CB -0.056 29.637 29.700 -0.011 0.000 0.746 430 E HN 0.292 nan 8.360 nan 0.000 0.452 431 S N 0.709 116.401 115.700 -0.014 0.000 2.368 431 S HA -0.111 4.359 4.470 0.000 0.000 0.224 431 S C 1.860 176.450 174.600 -0.017 0.000 1.029 431 S CA 0.939 59.130 58.200 -0.015 0.000 0.988 431 S CB -0.336 62.855 63.200 -0.015 0.000 0.838 431 S HN 0.261 nan 8.310 nan 0.000 0.462 432 R N 1.715 122.205 120.500 -0.016 0.000 2.105 432 R HA -0.105 4.235 4.340 0.000 0.000 0.239 432 R C 2.033 178.323 176.300 -0.017 0.000 1.135 432 R CA 1.601 57.690 56.100 -0.018 0.000 0.967 432 R CB -0.291 30.000 30.300 -0.016 0.000 0.861 432 R HN 0.200 nan 8.270 nan 0.000 0.442 433 K N 0.834 121.225 120.400 -0.014 0.000 2.167 433 K HA -0.058 4.262 4.320 0.000 0.000 0.203 433 K C 1.819 178.411 176.600 -0.013 0.000 1.052 433 K CA 1.395 57.675 56.287 -0.013 0.000 0.956 433 K CB 0.064 32.558 32.500 -0.010 0.000 0.735 433 K HN -0.022 nan 8.250 nan 0.000 0.451 434 K N 0.398 120.790 120.400 -0.014 0.000 2.155 434 K HA 0.054 4.374 4.320 0.000 0.000 0.203 434 K C 1.423 178.011 176.600 -0.020 0.000 1.052 434 K CA 1.123 57.401 56.287 -0.015 0.000 0.948 434 K CB 0.211 32.703 32.500 -0.014 0.000 0.728 434 K HN 0.057 nan 8.250 nan 0.000 0.448 435 K N -0.104 120.282 120.400 -0.024 0.000 2.400 435 K HA -0.054 4.266 4.320 0.000 0.000 0.194 435 K C 1.525 178.101 176.600 -0.039 0.000 1.033 435 K CA 0.564 56.831 56.287 -0.035 0.000 1.021 435 K CB 0.438 32.916 32.500 -0.037 0.000 0.808 435 K HN 0.235 nan 8.250 nan 0.000 0.505 436 E N 1.850 122.033 120.200 -0.028 0.000 2.112 436 E HA -0.089 4.261 4.350 0.000 0.000 0.190 436 E C -0.462 176.127 176.600 -0.018 0.000 0.979 436 E CA 0.288 56.673 56.400 -0.023 0.000 0.814 436 E CB 0.154 29.845 29.700 -0.015 0.000 0.762 436 E HN 0.108 nan 8.360 nan 0.000 0.460 437 D N 2.983 123.374 120.400 -0.015 0.000 2.659 437 D HA -0.098 4.542 4.640 0.000 0.000 0.264 437 D C -0.193 176.099 176.300 -0.014 0.000 1.329 437 D CA 0.670 54.664 54.000 -0.009 0.000 0.963 437 D CB 0.126 40.921 40.800 -0.009 0.000 1.136 437 D HN 0.201 nan 8.370 nan 0.000 0.554 438 K N 0.000 120.399 120.400 -0.001 0.000 2.780 438 K HA 0.000 4.320 4.320 0.000 0.000 0.191 438 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 438 K CB 0.000 32.533 32.500 0.056 0.000 1.064 438 K HN 0.000 nan 8.250 nan 0.000 0.543