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 1f9r_1_D DATA FIRST_RESID 306 DATA SEQUENCE GDLQcLcVKT TSQVRPRHIT SLEVIKAGPH cAVPQLIATL KNGRKIcLDL DATA SEQUENCE QAPLYKKIIK KLLES 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 306 G HA2 0.000 nan 3.960 nan 0.000 0.244 306 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 306 G C 0.000 174.910 174.900 0.017 0.000 0.946 306 G CA 0.000 45.110 45.100 0.016 0.000 0.502 307 D N -1.073 119.339 120.400 0.020 0.000 2.249 307 D HA 0.134 4.774 4.640 0.000 0.000 0.205 307 D C 0.840 177.154 176.300 0.023 0.000 0.962 307 D CA 0.842 54.853 54.000 0.017 0.000 0.860 307 D CB 0.113 40.921 40.800 0.013 0.000 0.955 307 D HN 0.107 nan 8.370 nan 0.000 0.505 308 L N 0.869 122.115 121.223 0.038 0.000 2.331 308 L HA 0.368 4.708 4.340 0.000 0.000 0.275 308 L C 0.437 177.344 176.870 0.062 0.000 1.022 308 L CA -0.576 54.294 54.840 0.051 0.000 0.812 308 L CB 1.539 43.639 42.059 0.068 0.000 1.257 308 L HN -0.090 nan 8.230 nan 0.000 0.435 309 Q N 0.592 120.424 119.800 0.055 0.000 2.712 309 Q HA 0.585 4.925 4.340 0.000 0.000 0.267 309 Q C -1.098 174.943 176.000 0.067 0.000 1.062 309 Q CA -0.922 54.908 55.803 0.045 0.000 0.888 309 Q CB 1.260 30.012 28.738 0.025 0.000 1.374 309 Q HN 0.525 nan 8.270 nan 0.000 0.498 310 c N 1.582 120.209 118.600 0.046 0.000 2.629 310 c HA 0.077 4.647 4.570 0.000 0.000 0.410 310 c C 1.837 175.955 174.090 0.048 0.000 1.339 310 c CA -0.532 55.833 56.329 0.060 0.000 1.810 310 c CB -0.579 41.947 42.510 0.026 0.000 2.549 310 c HN 0.876 nan 8.230 nan 0.000 0.589 311 L N 3.837 125.094 121.223 0.056 0.000 2.083 311 L HA -0.008 4.332 4.340 0.000 0.000 0.209 311 L C 1.179 178.062 176.870 0.021 0.000 1.083 311 L CA 1.785 56.644 54.840 0.031 0.000 0.752 311 L CB -0.316 41.757 42.059 0.024 0.000 0.899 311 L HN 0.766 nan 8.230 nan 0.000 0.433 312 c N -0.517 118.097 118.600 0.024 0.000 2.349 312 c HA 0.252 4.822 4.570 0.000 0.000 0.348 312 c C 1.823 175.921 174.090 0.013 0.000 1.223 312 c CA -0.518 55.820 56.329 0.016 0.000 1.746 312 c CB 0.056 42.575 42.510 0.015 0.000 2.360 312 c HN 0.353 nan 8.230 nan 0.000 0.533 313 V N 3.852 123.773 119.914 0.010 0.000 3.506 313 V HA 0.133 4.253 4.120 0.000 0.000 0.263 313 V C 0.720 176.818 176.094 0.007 0.000 1.203 313 V CA 1.183 63.488 62.300 0.008 0.000 1.133 313 V CB -0.815 31.012 31.823 0.007 0.000 0.802 313 V HN 0.998 nan 8.190 nan 0.000 0.459 314 K N -0.744 119.661 120.400 0.009 0.000 2.672 314 K HA 0.447 4.767 4.320 0.000 0.000 0.295 314 K C -1.055 175.552 176.600 0.011 0.000 1.042 314 K CA -0.206 56.087 56.287 0.009 0.000 0.869 314 K CB 1.417 33.922 32.500 0.008 0.000 1.541 314 K HN 0.032 nan 8.250 nan 0.000 0.396 315 T N -1.785 112.777 114.554 0.013 0.000 2.916 315 T HA 0.508 4.858 4.350 0.000 0.000 0.292 315 T C -0.754 173.957 174.700 0.018 0.000 1.064 315 T CA -0.711 61.400 62.100 0.017 0.000 1.011 315 T CB 1.752 70.633 68.868 0.022 0.000 1.152 315 T HN 0.451 nan 8.240 nan 0.000 0.510 316 T N 1.992 116.559 114.554 0.022 0.000 2.874 316 T HA 0.346 4.696 4.350 0.000 0.000 0.321 316 T C 1.090 175.809 174.700 0.031 0.000 1.075 316 T CA -0.466 61.648 62.100 0.023 0.000 0.966 316 T CB 1.044 69.925 68.868 0.022 0.000 1.001 316 T HN 0.750 nan 8.240 nan 0.000 0.476 317 S N 2.670 118.387 115.700 0.029 0.000 2.595 317 S HA 0.008 4.478 4.470 0.000 0.000 0.235 317 S C 0.517 175.138 174.600 0.034 0.000 0.974 317 S CA 0.599 58.819 58.200 0.032 0.000 0.942 317 S CB -0.028 63.187 63.200 0.025 0.000 0.766 317 S HN 0.655 nan 8.310 nan 0.000 0.536 318 Q N 0.130 119.952 119.800 0.036 0.000 2.281 318 Q HA 0.632 4.972 4.340 0.000 0.000 0.263 318 Q C -1.749 174.284 176.000 0.056 0.000 0.989 318 Q CA -0.443 55.385 55.803 0.042 0.000 0.852 318 Q CB 1.888 30.646 28.738 0.033 0.000 1.337 318 Q HN 0.056 nan 8.270 nan 0.000 0.418 319 V N 3.986 123.947 119.914 0.078 0.000 3.098 319 V HA 0.594 4.714 4.120 0.000 0.000 0.294 319 V C -1.645 174.536 176.094 0.144 0.000 1.351 319 V CA -0.722 61.660 62.300 0.137 0.000 0.999 319 V CB 2.272 34.173 31.823 0.130 0.000 1.104 319 V HN 0.865 nan 8.190 nan 0.000 0.438 320 R N 5.325 125.960 120.500 0.225 0.000 2.298 320 R HA 0.301 4.641 4.340 0.000 0.000 0.310 320 R C -1.979 174.251 176.300 -0.117 0.000 1.068 320 R CA -1.434 54.649 56.100 -0.027 0.000 0.957 320 R CB 0.900 31.075 30.300 -0.208 0.000 1.003 320 R HN 0.513 nan 8.270 nan 0.000 0.454 321 P HA -0.193 nan 4.420 nan 0.000 0.219 321 P C 0.543 177.790 177.300 -0.089 0.000 1.145 321 P CA 1.302 64.374 63.100 -0.046 0.000 0.813 321 P CB 0.224 31.906 31.700 -0.031 0.000 0.771 322 R N -2.140 118.234 120.500 -0.211 0.000 2.236 322 R HA -0.024 4.316 4.340 0.000 0.000 0.208 322 R C 2.004 178.199 176.300 -0.175 0.000 1.036 322 R CA 0.752 56.729 56.100 -0.206 0.000 1.001 322 R CB -0.659 29.497 30.300 -0.241 0.000 0.896 322 R HN 0.428 nan 8.270 nan 0.000 0.464 323 H N -0.370 118.707 119.070 0.010 0.000 2.512 323 H HA 0.101 4.657 4.556 0.000 0.000 0.279 323 H C 0.269 175.603 175.328 0.009 0.000 0.999 323 H CA 0.255 56.309 56.048 0.009 0.000 1.283 323 H CB -0.002 29.765 29.762 0.009 0.000 1.421 323 H HN 0.029 nan 8.280 nan 0.000 0.554 324 I N 1.998 122.629 120.570 0.103 0.000 2.556 324 I HA -0.061 4.109 4.170 0.000 0.000 0.284 324 I C 1.620 177.761 176.117 0.041 0.000 1.114 324 I CA 0.423 61.763 61.300 0.066 0.000 1.418 324 I CB 1.279 39.309 38.000 0.051 0.000 1.394 324 I HN 0.124 nan 8.210 nan 0.000 0.552 325 T N -0.253 114.322 114.554 0.036 0.000 2.971 325 T HA 0.255 4.605 4.350 0.000 0.000 0.252 325 T C 0.495 175.205 174.700 0.017 0.000 1.022 325 T CA 0.049 62.163 62.100 0.024 0.000 0.980 325 T CB 0.220 69.101 68.868 0.023 0.000 1.044 325 T HN 0.524 nan 8.240 nan 0.000 0.501 326 S N 0.268 115.979 115.700 0.018 0.000 2.562 326 S HA 0.628 5.098 4.470 0.000 0.000 0.274 326 S C -2.218 172.388 174.600 0.009 0.000 1.160 326 S CA -0.848 57.358 58.200 0.010 0.000 0.933 326 S CB 1.605 64.809 63.200 0.006 0.000 1.100 326 S HN 0.372 nan 8.310 nan 0.000 0.468 327 L N 3.997 125.222 121.223 0.003 0.000 2.342 327 L HA 0.651 4.991 4.340 0.000 0.000 0.276 327 L C -0.431 176.426 176.870 -0.021 0.000 0.997 327 L CA -0.041 54.795 54.840 -0.005 0.000 0.838 327 L CB 1.480 43.539 42.059 -0.000 0.000 1.224 327 L HN 0.852 nan 8.230 nan 0.000 0.416 328 E N 4.050 124.234 120.200 -0.027 0.000 2.156 328 E HA 0.515 4.865 4.350 0.000 0.000 0.279 328 E C -1.558 175.011 176.600 -0.052 0.000 0.965 328 E CA -0.719 55.660 56.400 -0.034 0.000 0.789 328 E CB 1.491 31.174 29.700 -0.028 0.000 1.098 328 E HN 0.493 nan 8.360 nan 0.000 0.397 329 V N 6.995 126.873 119.914 -0.060 0.000 2.311 329 V HA 0.307 4.428 4.120 0.000 0.000 0.275 329 V C -0.013 176.052 176.094 -0.048 0.000 1.022 329 V CA -0.531 61.722 62.300 -0.078 0.000 0.830 329 V CB 0.729 32.490 31.823 -0.103 0.000 1.012 329 V HN 0.651 nan 8.190 nan 0.000 0.452 330 I N 6.076 126.628 120.570 -0.030 0.000 2.307 330 I HA 0.348 4.518 4.170 0.000 0.000 0.289 330 I C 0.661 176.810 176.117 0.053 0.000 1.021 330 I CA -0.577 60.723 61.300 0.000 0.000 1.224 330 I CB 1.118 39.121 38.000 0.004 0.000 1.376 330 I HN 0.652 nan 8.210 nan 0.000 0.470 331 K N 5.807 126.241 120.400 0.056 0.000 2.219 331 K HA 0.581 4.901 4.320 0.000 0.000 0.258 331 K C 0.095 176.785 176.600 0.151 0.000 1.008 331 K CA -0.610 55.720 56.287 0.071 0.000 0.928 331 K CB 0.837 33.364 32.500 0.046 0.000 0.983 331 K HN 0.547 nan 8.250 nan 0.000 0.484 332 A N 1.420 124.272 122.820 0.054 0.000 2.507 332 A HA 0.467 4.787 4.320 0.000 0.000 0.235 332 A C 0.537 178.097 177.584 -0.040 0.000 1.070 332 A CA 0.612 52.618 52.037 -0.050 0.000 0.768 332 A CB -0.232 18.731 19.000 -0.062 0.000 1.011 332 A HN 0.981 nan 8.150 nan 0.000 0.502 333 G N -0.158 108.473 108.800 -0.283 0.000 2.494 333 G HA2 0.488 4.448 3.960 0.000 0.000 0.308 333 G HA3 0.488 4.448 3.960 0.000 0.000 0.308 333 G C -2.642 172.138 174.900 -0.200 0.000 1.263 333 G CA 0.032 45.071 45.100 -0.101 0.000 0.840 333 G HN 0.287 nan 8.290 nan 0.000 0.479 334 P HA -0.029 nan 4.420 nan 0.000 0.220 334 P C 1.458 178.736 177.300 -0.037 0.000 1.148 334 P CA 1.597 64.687 63.100 -0.017 0.000 0.803 334 P CB -0.086 31.640 31.700 0.042 0.000 0.782 335 H N -2.446 116.621 119.070 -0.005 0.000 2.428 335 H HA 0.092 4.648 4.556 0.000 0.000 0.296 335 H C 0.137 175.462 175.328 -0.006 0.000 1.062 335 H CA 0.642 56.687 56.048 -0.006 0.000 1.350 335 H CB -0.734 29.024 29.762 -0.007 0.000 1.403 335 H HN 0.101 nan 8.280 nan 0.000 0.533 336 c N 0.680 118.834 118.600 -0.744 0.000 2.931 336 c HA 0.623 5.193 4.570 0.000 0.000 0.370 336 c C 1.315 175.192 174.090 -0.355 0.000 1.071 336 c CA 0.050 56.136 56.329 -0.405 0.000 1.266 336 c CB 0.778 43.153 42.510 -0.226 0.000 1.691 336 c HN 0.600 nan 8.230 nan 0.000 0.511 337 A N 3.337 126.051 122.820 -0.177 0.000 2.209 337 A HA 0.348 4.668 4.320 0.000 0.000 0.212 337 A C 0.709 178.240 177.584 -0.089 0.000 1.158 337 A CA 1.546 53.510 52.037 -0.120 0.000 0.742 337 A CB -0.368 18.588 19.000 -0.073 0.000 0.790 337 A HN 1.690 nan 8.150 nan 0.000 0.472 338 V N -5.450 114.413 119.914 -0.084 0.000 3.074 338 V HA 0.659 4.779 4.120 0.000 0.000 0.314 338 V C -3.281 172.796 176.094 -0.028 0.000 1.117 338 V CA -2.990 59.284 62.300 -0.043 0.000 1.014 338 V CB 1.495 33.304 31.823 -0.023 0.000 1.057 338 V HN -0.033 nan 8.190 nan 0.000 0.438 339 P HA 0.447 nan 4.420 nan 0.000 0.274 339 P C -1.157 176.142 177.300 -0.001 0.000 1.246 339 P CA -0.211 62.889 63.100 -0.000 0.000 0.795 339 P CB 0.321 32.009 31.700 -0.020 0.000 1.006 340 Q N 0.330 120.130 119.800 -0.001 0.000 2.331 340 Q HA 0.533 4.873 4.340 0.000 0.000 0.272 340 Q C -1.507 174.468 176.000 -0.042 0.000 1.062 340 Q CA -0.806 54.993 55.803 -0.007 0.000 0.806 340 Q CB 1.723 30.476 28.738 0.025 0.000 1.312 340 Q HN 0.155 nan 8.270 nan 0.000 0.431 341 L N 3.508 124.701 121.223 -0.051 0.000 2.295 341 L HA 0.431 4.771 4.340 0.000 0.000 0.281 341 L C -1.047 175.803 176.870 -0.033 0.000 1.018 341 L CA -0.371 54.424 54.840 -0.075 0.000 0.841 341 L CB 1.252 43.248 42.059 -0.104 0.000 1.218 341 L HN 0.594 nan 8.230 nan 0.000 0.424 342 I N 3.408 123.961 120.570 -0.029 0.000 2.307 342 I HA 0.484 4.654 4.170 0.000 0.000 0.289 342 I C 0.544 176.657 176.117 -0.006 0.000 1.021 342 I CA -0.615 60.678 61.300 -0.012 0.000 1.224 342 I CB 1.101 39.093 38.000 -0.013 0.000 1.376 342 I HN 0.543 nan 8.210 nan 0.000 0.470 343 A N 5.194 128.018 122.820 0.007 0.000 2.292 343 A HA 0.703 5.023 4.320 0.000 0.000 0.319 343 A C 0.169 177.764 177.584 0.018 0.000 1.206 343 A CA -0.365 51.682 52.037 0.018 0.000 0.835 343 A CB 0.569 19.590 19.000 0.034 0.000 1.164 343 A HN 0.643 nan 8.150 nan 0.000 0.505 344 T N 3.375 117.940 114.554 0.018 0.000 2.767 344 T HA 0.502 4.852 4.350 0.000 0.000 0.284 344 T C -0.217 174.500 174.700 0.029 0.000 0.973 344 T CA -0.095 62.015 62.100 0.017 0.000 0.996 344 T CB 0.394 69.269 68.868 0.011 0.000 0.927 344 T HN 0.374 nan 8.240 nan 0.000 0.456 345 L N 3.115 124.355 121.223 0.028 0.000 2.387 345 L HA 0.476 4.816 4.340 0.000 0.000 0.266 345 L C 1.726 178.616 176.870 0.033 0.000 1.059 345 L CA -0.216 54.649 54.840 0.042 0.000 0.801 345 L CB 0.629 42.705 42.059 0.027 0.000 1.223 345 L HN 0.577 nan 8.230 nan 0.000 0.456 346 K N 0.763 121.191 120.400 0.048 0.000 2.059 346 K HA -0.264 4.056 4.320 0.000 0.000 0.212 346 K C 1.240 177.851 176.600 0.019 0.000 1.050 346 K CA 2.231 58.540 56.287 0.037 0.000 0.927 346 K CB -0.350 32.181 32.500 0.052 0.000 0.714 346 K HN 0.771 nan 8.250 nan 0.000 0.447 347 N N -0.388 118.318 118.700 0.010 0.000 2.573 347 N HA -0.047 4.693 4.740 0.000 0.000 0.187 347 N C 0.951 176.460 175.510 -0.000 0.000 1.107 347 N CA 1.070 54.120 53.050 -0.000 0.000 0.918 347 N CB 0.197 38.677 38.487 -0.013 0.000 0.966 347 N HN 0.316 nan 8.380 nan 0.000 0.448 348 G N -0.635 108.167 108.800 0.004 0.000 2.141 348 G HA2 -0.329 3.632 3.960 0.000 0.000 0.231 348 G HA3 -0.329 3.632 3.960 0.000 0.000 0.231 348 G C -0.090 174.809 174.900 -0.000 0.000 0.984 348 G CA -0.011 45.091 45.100 0.002 0.000 0.660 348 G HN 0.623 nan 8.290 nan 0.000 0.525 349 R N 0.649 121.148 120.500 -0.002 0.000 2.441 349 R HA 0.571 4.911 4.340 0.000 0.000 0.284 349 R C -0.249 176.052 176.300 0.001 0.000 1.070 349 R CA -0.233 55.864 56.100 -0.005 0.000 1.047 349 R CB 0.353 30.645 30.300 -0.014 0.000 1.016 349 R HN 0.201 nan 8.270 nan 0.000 0.477 350 K N 5.718 126.119 120.400 0.001 0.000 2.323 350 K HA 0.392 4.712 4.320 0.000 0.000 0.259 350 K C -0.479 176.124 176.600 0.005 0.000 0.947 350 K CA -0.597 55.693 56.287 0.004 0.000 0.819 350 K CB 1.639 34.140 32.500 0.002 0.000 1.109 350 K HN 0.538 nan 8.250 nan 0.000 0.429 351 I N -1.932 118.644 120.570 0.009 0.000 3.002 351 I HA 0.607 4.777 4.170 0.000 0.000 0.310 351 I C -0.761 175.364 176.117 0.013 0.000 1.087 351 I CA -1.046 60.261 61.300 0.011 0.000 1.017 351 I CB 1.930 39.939 38.000 0.016 0.000 1.226 351 I HN 0.454 nan 8.210 nan 0.000 0.443 352 c N 3.798 122.406 118.600 0.014 0.000 2.411 352 c HA 0.705 5.275 4.570 0.000 0.000 0.330 352 c C 0.193 174.296 174.090 0.022 0.000 1.224 352 c CA -0.505 55.832 56.329 0.013 0.000 1.770 352 c CB 0.992 43.509 42.510 0.011 0.000 2.297 352 c HN 0.556 nan 8.230 nan 0.000 0.507 353 L N 1.799 123.037 121.223 0.025 0.000 2.334 353 L HA 0.474 4.814 4.340 0.000 0.000 0.270 353 L C 0.231 177.132 176.870 0.052 0.000 1.018 353 L CA -0.375 54.493 54.840 0.048 0.000 0.811 353 L CB 0.737 42.839 42.059 0.072 0.000 1.271 353 L HN 0.619 nan 8.230 nan 0.000 0.443 354 D N 0.957 121.400 120.400 0.072 0.000 2.372 354 D HA 0.119 4.760 4.640 0.000 0.000 0.243 354 D C -0.122 176.255 176.300 0.128 0.000 1.121 354 D CA -0.364 53.681 54.000 0.075 0.000 0.898 354 D CB 1.572 42.410 40.800 0.064 0.000 1.202 354 D HN 0.180 nan 8.370 nan 0.000 0.428 355 L N 3.076 124.368 121.223 0.114 0.000 2.803 355 L HA 0.048 4.388 4.340 0.000 0.000 0.241 355 L C 0.559 177.589 176.870 0.266 0.000 1.404 355 L CA 0.606 55.554 54.840 0.180 0.000 1.211 355 L CB -1.117 40.998 42.059 0.094 0.000 1.585 355 L HN 0.138 nan 8.230 nan 0.000 0.430 356 Q N -0.092 119.859 119.800 0.252 0.000 2.377 356 Q HA 0.422 4.762 4.340 0.000 0.000 0.249 356 Q C 1.481 177.379 176.000 -0.170 0.000 1.005 356 Q CA 0.114 55.963 55.803 0.076 0.000 0.912 356 Q CB 1.354 30.107 28.738 0.023 0.000 1.223 356 Q HN 0.503 nan 8.270 nan 0.000 0.459 357 A N 5.785 128.498 122.820 -0.178 0.000 1.901 357 A HA -0.264 4.056 4.320 0.000 0.000 0.227 357 A C -0.624 176.513 177.584 -0.745 0.000 1.551 357 A CA 2.126 53.891 52.037 -0.453 0.000 0.769 357 A CB -1.824 17.094 19.000 -0.136 0.000 0.845 357 A HN 0.610 nan 8.150 nan 0.000 0.481 358 P HA -0.130 nan 4.420 nan 0.000 0.214 358 P C 1.416 178.520 177.300 -0.326 0.000 1.163 358 P CA 1.244 64.166 63.100 -0.296 0.000 0.883 358 P CB -0.201 31.404 31.700 -0.158 0.000 0.788 359 L N -1.488 119.570 121.223 -0.274 0.000 2.034 359 L HA -0.228 4.112 4.340 0.000 0.000 0.217 359 L C 2.566 179.375 176.870 -0.102 0.000 1.077 359 L CA 2.105 56.854 54.840 -0.152 0.000 0.769 359 L CB -2.256 39.761 42.059 -0.070 0.000 0.890 359 L HN 0.189 nan 8.230 nan 0.000 0.435 360 Y N -1.876 118.427 120.300 0.005 0.000 2.510 360 Y HA 0.160 4.711 4.550 0.000 0.000 0.273 360 Y C 2.176 178.078 175.900 0.004 0.000 1.119 360 Y CA -0.016 58.087 58.100 0.006 0.000 1.286 360 Y CB -0.869 37.595 38.460 0.008 0.000 1.061 360 Y HN 0.059 nan 8.280 nan 0.000 0.542 361 K N 1.532 121.803 120.400 -0.214 0.000 2.555 361 K HA -0.068 4.252 4.320 0.000 0.000 0.193 361 K C 1.869 178.460 176.600 -0.015 0.000 1.032 361 K CA 0.689 56.951 56.287 -0.041 0.000 1.004 361 K CB 0.017 32.394 32.500 -0.206 0.000 0.804 361 K HN 0.434 nan 8.250 nan 0.000 0.496 362 K N 0.009 120.394 120.400 -0.025 0.000 2.348 362 K HA 0.112 4.432 4.320 0.000 0.000 0.194 362 K C 1.447 178.058 176.600 0.018 0.000 1.052 362 K CA 0.209 56.488 56.287 -0.013 0.000 1.004 362 K CB 0.312 32.792 32.500 -0.033 0.000 0.873 362 K HN 0.084 nan 8.250 nan 0.000 0.523 363 I N 0.991 121.593 120.570 0.054 0.000 2.716 363 I HA -0.111 4.059 4.170 0.000 0.000 0.259 363 I C 1.894 178.049 176.117 0.063 0.000 1.172 363 I CA 0.602 61.939 61.300 0.061 0.000 1.478 363 I CB 0.076 38.133 38.000 0.095 0.000 1.104 363 I HN 0.108 nan 8.210 nan 0.000 0.439 364 I N 0.377 121.001 120.570 0.090 0.000 2.406 364 I HA -0.178 3.992 4.170 0.000 0.000 0.249 364 I C 2.431 178.575 176.117 0.045 0.000 1.122 364 I CA 0.919 62.265 61.300 0.075 0.000 1.431 364 I CB -0.297 37.771 38.000 0.112 0.000 1.087 364 I HN 0.098 nan 8.210 nan 0.000 0.424 365 K N 1.144 121.566 120.400 0.036 0.000 2.155 365 K HA -0.138 4.182 4.320 0.000 0.000 0.203 365 K C 2.011 178.618 176.600 0.013 0.000 1.052 365 K CA 1.016 57.314 56.287 0.020 0.000 0.948 365 K CB -0.171 32.335 32.500 0.011 0.000 0.728 365 K HN 0.029 nan 8.250 nan 0.000 0.448 366 K N 1.227 121.634 120.400 0.012 0.000 2.103 366 K HA -0.047 4.273 4.320 0.000 0.000 0.207 366 K C 1.939 178.542 176.600 0.006 0.000 1.048 366 K CA 1.164 57.453 56.287 0.003 0.000 0.930 366 K CB -0.208 32.292 32.500 -0.000 0.000 0.716 366 K HN 0.068 nan 8.250 nan 0.000 0.444 367 L N -0.361 120.870 121.223 0.013 0.000 2.179 367 L HA -0.055 4.285 4.340 0.000 0.000 0.208 367 L C 1.757 178.634 176.870 0.011 0.000 1.096 367 L CA 0.181 55.029 54.840 0.013 0.000 0.779 367 L CB -0.293 41.776 42.059 0.018 0.000 0.922 367 L HN 0.118 nan 8.230 nan 0.000 0.443 368 L N -0.158 121.073 121.223 0.013 0.000 2.217 368 L HA -0.095 4.245 4.340 0.000 0.000 0.211 368 L C 1.914 178.788 176.870 0.007 0.000 1.107 368 L CA 1.476 56.323 54.840 0.011 0.000 0.783 368 L CB -0.650 41.418 42.059 0.014 0.000 0.919 368 L HN 0.268 nan 8.230 nan 0.000 0.442 369 E N -1.388 118.815 120.200 0.005 0.000 2.403 369 E HA 0.064 4.414 4.350 0.000 0.000 0.188 369 E C 0.816 177.417 176.600 0.001 0.000 1.056 369 E CA -0.157 56.244 56.400 0.002 0.000 0.892 369 E CB 0.265 29.966 29.700 0.001 0.000 1.049 369 E HN 0.202 nan 8.360 nan 0.000 0.465 370 S N 0.000 115.701 115.700 0.002 0.000 0.000 370 S HA 0.000 4.470 4.470 0.000 0.000 0.000 370 S CA 0.000 58.201 58.200 0.001 0.000 0.000 370 S CB 0.000 63.202 63.200 0.003 0.000 0.000 370 S HN 0.000 nan 8.310 nan 0.000 0.000