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 1f9q_1_D DATA FIRST_RESID 305 DATA SEQUENCE DGDLQcLcVK TTSQVRPRHI TSLEVIKAGP HcPTAQLIAT LKNGRKIcLD DATA SEQUENCE LQAPLYKKII KKLLES 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 305 D HA 0.000 nan 4.640 nan 0.000 0.175 305 D C 0.000 176.304 176.300 0.006 0.000 2.045 305 D CA 0.000 54.001 54.000 0.002 0.000 0.868 305 D CB 0.000 40.800 40.800 0.000 0.000 0.688 306 G N 0.333 109.139 108.800 0.010 0.000 2.563 306 G HA2 0.265 4.225 3.960 0.000 0.000 0.283 306 G HA3 0.265 4.225 3.960 0.000 0.000 0.283 306 G C 0.469 175.378 174.900 0.016 0.000 1.309 306 G CA -0.251 44.858 45.100 0.016 0.000 1.022 306 G HN 0.325 nan 8.290 nan 0.000 0.501 307 D N -1.237 119.174 120.400 0.018 0.000 2.277 307 D HA 0.048 4.688 4.640 0.000 0.000 0.208 307 D C 0.662 176.975 176.300 0.022 0.000 0.962 307 D CA 0.514 54.524 54.000 0.016 0.000 0.865 307 D CB 0.055 40.863 40.800 0.013 0.000 0.939 307 D HN -0.033 nan 8.370 nan 0.000 0.510 308 L N 0.758 122.003 121.223 0.036 0.000 2.344 308 L HA 0.367 4.707 4.340 0.000 0.000 0.272 308 L C 0.318 177.220 176.870 0.053 0.000 1.035 308 L CA -0.532 54.339 54.840 0.051 0.000 0.807 308 L CB 1.558 43.664 42.059 0.079 0.000 1.237 308 L HN -0.081 nan 8.230 nan 0.000 0.442 309 Q N 0.346 120.176 119.800 0.049 0.000 2.633 309 Q HA 0.592 4.932 4.340 0.000 0.000 0.292 309 Q C -1.178 174.853 176.000 0.051 0.000 1.089 309 Q CA -0.964 54.859 55.803 0.033 0.000 0.811 309 Q CB 1.228 29.975 28.738 0.016 0.000 1.472 309 Q HN 0.492 nan 8.270 nan 0.000 0.464 310 c N 1.257 119.873 118.600 0.025 0.000 2.642 310 c HA 0.039 4.609 4.570 0.000 0.000 0.420 310 c C 1.730 175.842 174.090 0.037 0.000 1.349 310 c CA -0.389 55.961 56.329 0.036 0.000 1.821 310 c CB -0.404 42.108 42.510 0.002 0.000 2.637 310 c HN 0.850 nan 8.230 nan 0.000 0.605 311 L N 3.122 124.373 121.223 0.047 0.000 2.179 311 L HA 0.124 4.464 4.340 0.000 0.000 0.208 311 L C 1.106 177.987 176.870 0.018 0.000 1.096 311 L CA 1.457 56.315 54.840 0.029 0.000 0.779 311 L CB -0.297 41.779 42.059 0.029 0.000 0.922 311 L HN 0.784 nan 8.230 nan 0.000 0.443 312 c N -0.596 118.015 118.600 0.017 0.000 2.349 312 c HA 0.238 4.808 4.570 0.000 0.000 0.348 312 c C 1.865 175.958 174.090 0.004 0.000 1.223 312 c CA -0.494 55.840 56.329 0.009 0.000 1.746 312 c CB 0.094 42.608 42.510 0.007 0.000 2.360 312 c HN 0.329 nan 8.230 nan 0.000 0.533 313 V N 3.807 123.723 119.914 0.003 0.000 3.471 313 V HA 0.121 4.241 4.120 0.000 0.000 0.258 313 V C 0.772 176.866 176.094 -0.000 0.000 1.192 313 V CA 1.279 63.580 62.300 0.001 0.000 1.116 313 V CB -0.505 31.319 31.823 0.001 0.000 0.792 313 V HN 0.983 nan 8.190 nan 0.000 0.459 314 K N -0.873 119.527 120.400 0.000 0.000 2.617 314 K HA 0.518 4.838 4.320 0.000 0.000 0.293 314 K C -0.900 175.701 176.600 0.001 0.000 1.034 314 K CA -0.165 56.122 56.287 0.000 0.000 0.884 314 K CB 1.716 34.215 32.500 -0.000 0.000 1.541 314 K HN 0.033 nan 8.250 nan 0.000 0.409 315 T N -2.192 112.363 114.554 0.002 0.000 2.831 315 T HA 0.710 5.060 4.350 0.000 0.000 0.287 315 T C -0.637 174.066 174.700 0.005 0.000 1.070 315 T CA -0.370 61.733 62.100 0.004 0.000 1.010 315 T CB 1.627 70.499 68.868 0.007 0.000 1.264 315 T HN 0.940 nan 8.240 nan 0.000 0.532 316 T N -2.073 112.486 114.554 0.008 0.000 2.956 316 T HA 0.593 4.943 4.350 0.000 0.000 0.312 316 T C 0.030 174.738 174.700 0.014 0.000 1.151 316 T CA -0.684 61.420 62.100 0.008 0.000 1.024 316 T CB 1.658 70.527 68.868 0.002 0.000 1.140 316 T HN 0.485 nan 8.240 nan 0.000 0.473 317 S N 1.076 116.784 115.700 0.014 0.000 2.559 317 S HA 0.150 4.620 4.470 0.000 0.000 0.226 317 S C 0.565 175.176 174.600 0.018 0.000 1.000 317 S CA -0.263 57.949 58.200 0.020 0.000 0.948 317 S CB 0.062 63.273 63.200 0.019 0.000 0.870 317 S HN 0.830 nan 8.310 nan 0.000 0.497 318 Q N 2.755 122.561 119.800 0.011 0.000 2.503 318 Q HA 0.443 4.783 4.340 0.000 0.000 0.227 318 Q C -0.903 175.101 176.000 0.006 0.000 1.109 318 Q CA -0.232 55.575 55.803 0.007 0.000 0.922 318 Q CB 0.142 28.878 28.738 -0.002 0.000 1.249 318 Q HN 0.196 nan 8.270 nan 0.000 0.530 319 V N 0.670 120.599 119.914 0.024 0.000 2.852 319 V HA 0.561 4.681 4.120 0.000 0.000 0.300 319 V C -0.995 175.146 176.094 0.079 0.000 1.205 319 V CA -1.095 61.229 62.300 0.040 0.000 0.940 319 V CB 1.887 33.734 31.823 0.040 0.000 1.047 319 V HN 0.606 nan 8.190 nan 0.000 0.429 320 R N 3.791 124.384 120.500 0.154 0.000 2.207 320 R HA 0.402 4.742 4.340 0.000 0.000 0.334 320 R C -1.930 174.451 176.300 0.135 0.000 1.013 320 R CA -1.674 54.521 56.100 0.157 0.000 0.858 320 R CB 1.757 32.188 30.300 0.218 0.000 1.094 320 R HN 0.527 nan 8.270 nan 0.000 0.457 321 P HA -0.260 nan 4.420 nan 0.000 0.219 321 P C 0.652 177.968 177.300 0.027 0.000 1.153 321 P CA 1.539 64.666 63.100 0.046 0.000 0.865 321 P CB 0.210 31.924 31.700 0.024 0.000 0.788 322 R N -2.047 118.441 120.500 -0.021 0.000 2.152 322 R HA -0.130 4.210 4.340 0.000 0.000 0.232 322 R C 2.265 178.501 176.300 -0.107 0.000 1.117 322 R CA 0.935 56.981 56.100 -0.089 0.000 0.981 322 R CB -0.680 29.522 30.300 -0.163 0.000 0.870 322 R HN 0.445 nan 8.270 nan 0.000 0.451 323 H N -0.006 119.069 119.070 0.007 0.000 2.524 323 H HA 0.071 4.627 4.556 0.000 0.000 0.282 323 H C 0.419 175.752 175.328 0.009 0.000 1.016 323 H CA 0.603 56.656 56.048 0.007 0.000 1.270 323 H CB 0.095 29.861 29.762 0.008 0.000 1.394 323 H HN 0.110 nan 8.280 nan 0.000 0.568 324 I N 1.964 122.603 120.570 0.115 0.000 2.371 324 I HA -0.022 4.148 4.170 0.000 0.000 0.290 324 I C 1.500 177.645 176.117 0.046 0.000 1.028 324 I CA -0.003 61.341 61.300 0.073 0.000 1.345 324 I CB 1.611 39.648 38.000 0.063 0.000 1.407 324 I HN 0.045 nan 8.210 nan 0.000 0.501 325 T N 0.077 114.655 114.554 0.040 0.000 3.014 325 T HA 0.109 4.459 4.350 0.000 0.000 0.250 325 T C 0.578 175.292 174.700 0.023 0.000 1.060 325 T CA -0.189 61.928 62.100 0.027 0.000 1.040 325 T CB 0.319 69.201 68.868 0.025 0.000 0.971 325 T HN 0.503 nan 8.240 nan 0.000 0.497 326 S N -0.042 115.674 115.700 0.026 0.000 2.543 326 S HA 0.627 5.097 4.470 0.000 0.000 0.273 326 S C -2.284 172.331 174.600 0.024 0.000 1.152 326 S CA -0.890 57.323 58.200 0.022 0.000 0.910 326 S CB 1.614 64.823 63.200 0.016 0.000 1.105 326 S HN 0.393 nan 8.310 nan 0.000 0.465 327 L N 3.775 125.013 121.223 0.024 0.000 2.376 327 L HA 0.687 5.027 4.340 0.000 0.000 0.275 327 L C -0.645 176.234 176.870 0.015 0.000 0.987 327 L CA -0.040 54.815 54.840 0.025 0.000 0.828 327 L CB 1.700 43.783 42.059 0.039 0.000 1.249 327 L HN 0.824 nan 8.230 nan 0.000 0.409 328 E N 4.014 124.218 120.200 0.007 0.000 2.158 328 E HA 0.551 4.901 4.350 0.000 0.000 0.271 328 E C -1.635 174.959 176.600 -0.011 0.000 0.911 328 E CA -0.773 55.626 56.400 -0.002 0.000 0.767 328 E CB 1.671 31.368 29.700 -0.004 0.000 1.120 328 E HN 0.500 nan 8.360 nan 0.000 0.405 329 V N 6.773 126.677 119.914 -0.017 0.000 2.350 329 V HA 0.340 4.460 4.120 0.000 0.000 0.276 329 V C 0.003 176.084 176.094 -0.021 0.000 1.028 329 V CA -0.489 61.790 62.300 -0.035 0.000 0.860 329 V CB 0.794 32.587 31.823 -0.050 0.000 0.990 329 V HN 0.634 nan 8.190 nan 0.000 0.453 330 I N 4.866 125.431 120.570 -0.008 0.000 2.362 330 I HA 0.426 4.596 4.170 0.000 0.000 0.289 330 I C 0.263 176.412 176.117 0.054 0.000 0.994 330 I CA -0.574 60.739 61.300 0.023 0.000 1.158 330 I CB 1.487 39.513 38.000 0.043 0.000 1.315 330 I HN 0.539 nan 8.210 nan 0.000 0.451 331 K N 4.956 125.392 120.400 0.060 0.000 2.258 331 K HA 0.533 4.853 4.320 0.000 0.000 0.264 331 K C 0.100 176.778 176.600 0.130 0.000 1.007 331 K CA -0.388 55.936 56.287 0.061 0.000 0.941 331 K CB 1.049 33.575 32.500 0.043 0.000 0.966 331 K HN 0.731 nan 8.250 nan 0.000 0.480 332 A N 1.956 124.798 122.820 0.037 0.000 2.466 332 A HA 0.495 4.815 4.320 0.000 0.000 0.238 332 A C 0.424 178.000 177.584 -0.014 0.000 1.074 332 A CA 0.619 52.623 52.037 -0.054 0.000 0.774 332 A CB 0.185 19.142 19.000 -0.071 0.000 1.015 332 A HN 0.924 nan 8.150 nan 0.000 0.498 333 G N -0.361 108.317 108.800 -0.203 0.000 2.427 333 G HA2 0.469 4.429 3.960 0.000 0.000 0.306 333 G HA3 0.469 4.429 3.960 0.000 0.000 0.306 333 G C -2.643 172.165 174.900 -0.152 0.000 1.280 333 G CA 0.051 45.128 45.100 -0.039 0.000 0.837 333 G HN 0.284 nan 8.290 nan 0.000 0.482 334 P HA -0.095 nan 4.420 nan 0.000 0.218 334 P C 1.423 178.716 177.300 -0.013 0.000 1.146 334 P CA 1.796 64.902 63.100 0.010 0.000 0.813 334 P CB -0.096 31.642 31.700 0.064 0.000 0.778 335 H N -2.736 116.330 119.070 -0.007 0.000 2.502 335 H HA 0.155 4.711 4.556 0.000 0.000 0.283 335 H C 0.129 175.451 175.328 -0.008 0.000 1.015 335 H CA 0.461 56.505 56.048 -0.008 0.000 1.298 335 H CB -0.660 29.097 29.762 -0.008 0.000 1.411 335 H HN 0.103 nan 8.280 nan 0.000 0.556 336 c N 1.399 119.567 118.600 -0.720 0.000 2.989 336 c HA 0.251 4.821 4.570 0.000 0.000 0.397 336 c C -1.974 171.910 174.090 -0.343 0.000 1.022 336 c CA -1.045 55.032 56.329 -0.419 0.000 1.232 336 c CB 1.540 43.860 42.510 -0.316 0.000 1.638 336 c HN 0.064 nan 8.230 nan 0.000 0.534 337 P HA 0.057 nan 4.420 nan 0.000 0.226 337 P C 0.501 177.742 177.300 -0.099 0.000 1.153 337 P CA 1.207 64.235 63.100 -0.121 0.000 0.777 337 P CB 0.222 31.876 31.700 -0.077 0.000 0.794 338 T N -1.593 112.902 114.554 -0.098 0.000 2.942 338 T HA 0.702 5.052 4.350 0.000 0.000 0.289 338 T C -0.466 174.199 174.700 -0.058 0.000 1.044 338 T CA -0.968 61.093 62.100 -0.065 0.000 1.023 338 T CB 0.964 69.804 68.868 -0.046 0.000 1.123 338 T HN -0.122 nan 8.240 nan 0.000 0.512 339 A N 1.989 124.784 122.820 -0.042 0.000 2.296 339 A HA 0.660 4.980 4.320 0.000 0.000 0.264 339 A C -0.363 177.205 177.584 -0.026 0.000 1.097 339 A CA -0.224 51.794 52.037 -0.031 0.000 0.811 339 A CB 0.264 19.231 19.000 -0.055 0.000 1.072 339 A HN 0.829 nan 8.150 nan 0.000 0.495 340 Q N -0.886 118.904 119.800 -0.016 0.000 2.345 340 Q HA 0.547 4.887 4.340 0.000 0.000 0.275 340 Q C -2.013 173.969 176.000 -0.030 0.000 1.063 340 Q CA -0.666 55.129 55.803 -0.013 0.000 0.819 340 Q CB 2.196 30.945 28.738 0.018 0.000 1.356 340 Q HN 0.444 nan 8.270 nan 0.000 0.418 341 L N 3.071 124.275 121.223 -0.031 0.000 2.366 341 L HA 0.478 4.818 4.340 0.000 0.000 0.266 341 L C -1.045 175.822 176.870 -0.005 0.000 1.010 341 L CA 0.074 54.895 54.840 -0.031 0.000 0.879 341 L CB 1.202 43.234 42.059 -0.044 0.000 1.228 341 L HN 0.558 nan 8.230 nan 0.000 0.439 342 I N 2.862 123.432 120.570 -0.001 0.000 2.312 342 I HA 0.586 4.756 4.170 0.000 0.000 0.290 342 I C 0.365 176.489 176.117 0.012 0.000 1.008 342 I CA -0.427 60.877 61.300 0.006 0.000 1.226 342 I CB 1.464 39.467 38.000 0.005 0.000 1.371 342 I HN 0.610 nan 8.210 nan 0.000 0.468 343 A N 4.890 127.720 122.820 0.017 0.000 2.317 343 A HA 0.753 5.073 4.320 0.000 0.000 0.327 343 A C -0.144 177.452 177.584 0.020 0.000 1.178 343 A CA -0.397 51.654 52.037 0.024 0.000 0.817 343 A CB 0.907 19.927 19.000 0.033 0.000 1.189 343 A HN 0.628 nan 8.150 nan 0.000 0.489 344 T N 2.765 117.332 114.554 0.023 0.000 2.824 344 T HA 0.541 4.891 4.350 0.000 0.000 0.280 344 T C -0.344 174.374 174.700 0.031 0.000 0.995 344 T CA -0.236 61.877 62.100 0.021 0.000 1.009 344 T CB 0.756 69.634 68.868 0.017 0.000 0.955 344 T HN 0.360 nan 8.240 nan 0.000 0.452 345 L N 2.559 123.800 121.223 0.030 0.000 2.387 345 L HA 0.518 4.858 4.340 0.000 0.000 0.266 345 L C 1.703 178.602 176.870 0.048 0.000 1.059 345 L CA -0.527 54.341 54.840 0.047 0.000 0.801 345 L CB 0.849 42.925 42.059 0.028 0.000 1.223 345 L HN 0.516 nan 8.230 nan 0.000 0.456 346 K N 1.603 122.046 120.400 0.071 0.000 2.077 346 K HA -0.258 4.062 4.320 0.000 0.000 0.213 346 K C 1.401 178.025 176.600 0.041 0.000 1.051 346 K CA 2.397 58.719 56.287 0.058 0.000 0.929 346 K CB -0.195 32.354 32.500 0.081 0.000 0.715 346 K HN 0.808 nan 8.250 nan 0.000 0.451 347 N N -1.600 117.125 118.700 0.041 0.000 2.512 347 N HA 0.019 4.759 4.740 0.000 0.000 0.183 347 N C 0.994 176.513 175.510 0.015 0.000 1.073 347 N CA 1.020 54.085 53.050 0.025 0.000 0.911 347 N CB 0.109 38.606 38.487 0.018 0.000 0.964 347 N HN 0.339 nan 8.380 nan 0.000 0.447 348 G N -0.436 108.374 108.800 0.016 0.000 2.144 348 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 348 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 348 G C -0.192 174.712 174.900 0.006 0.000 0.988 348 G CA -0.077 45.029 45.100 0.010 0.000 0.659 348 G HN 0.628 nan 8.290 nan 0.000 0.522 349 R N 0.728 121.230 120.500 0.004 0.000 2.349 349 R HA 0.601 4.941 4.340 0.000 0.000 0.299 349 R C -0.262 176.038 176.300 0.001 0.000 1.027 349 R CA -0.489 55.610 56.100 -0.002 0.000 0.958 349 R CB 0.457 30.750 30.300 -0.011 0.000 1.047 349 R HN 0.190 nan 8.270 nan 0.000 0.468 350 K N 5.863 126.263 120.400 0.001 0.000 2.244 350 K HA 0.402 4.722 4.320 0.000 0.000 0.260 350 K C -0.430 176.171 176.600 0.002 0.000 0.951 350 K CA -0.697 55.593 56.287 0.004 0.000 0.826 350 K CB 1.657 34.160 32.500 0.004 0.000 1.108 350 K HN 0.564 nan 8.250 nan 0.000 0.433 351 I N -2.215 118.357 120.570 0.004 0.000 3.042 351 I HA 0.578 4.748 4.170 0.000 0.000 0.310 351 I C -0.858 175.264 176.117 0.008 0.000 1.117 351 I CA -0.972 60.330 61.300 0.004 0.000 1.003 351 I CB 1.904 39.904 38.000 0.001 0.000 1.228 351 I HN 0.453 nan 8.210 nan 0.000 0.443 352 c N 3.515 122.120 118.600 0.007 0.000 2.376 352 c HA 0.733 5.303 4.570 0.000 0.000 0.335 352 c C 0.128 174.225 174.090 0.011 0.000 1.229 352 c CA -0.547 55.787 56.329 0.007 0.000 1.867 352 c CB 0.929 43.442 42.510 0.005 0.000 2.319 352 c HN 0.569 nan 8.230 nan 0.000 0.515 353 L N 1.768 122.999 121.223 0.014 0.000 2.334 353 L HA 0.487 4.827 4.340 0.000 0.000 0.270 353 L C 0.120 177.002 176.870 0.020 0.000 1.018 353 L CA -0.385 54.470 54.840 0.025 0.000 0.811 353 L CB 0.803 42.888 42.059 0.044 0.000 1.271 353 L HN 0.603 nan 8.230 nan 0.000 0.443 354 D N 0.840 121.258 120.400 0.030 0.000 2.339 354 D HA 0.155 4.795 4.640 0.000 0.000 0.245 354 D C 0.458 176.783 176.300 0.042 0.000 1.115 354 D CA -0.121 53.896 54.000 0.028 0.000 0.917 354 D CB 1.491 42.310 40.800 0.032 0.000 1.192 354 D HN 0.368 nan 8.370 nan 0.000 0.428 355 L N 2.418 123.656 121.223 0.025 0.000 2.718 355 L HA 0.009 4.349 4.340 0.000 0.000 0.242 355 L C 1.023 177.970 176.870 0.128 0.000 1.203 355 L CA -0.161 54.689 54.840 0.018 0.000 1.011 355 L CB -0.749 41.288 42.059 -0.036 0.000 1.250 355 L HN 0.255 nan 8.230 nan 0.000 0.437 356 Q N 0.183 120.084 119.800 0.168 0.000 2.288 356 Q HA 0.257 4.597 4.340 0.000 0.000 0.254 356 Q C 0.957 177.124 176.000 0.278 0.000 0.932 356 Q CA 0.316 56.227 55.803 0.181 0.000 0.902 356 Q CB 1.819 30.612 28.738 0.092 0.000 1.203 356 Q HN 0.145 nan 8.270 nan 0.000 0.415 357 A N 4.407 127.329 122.820 0.169 0.000 1.927 357 A HA -0.147 4.173 4.320 0.000 0.000 0.220 357 A C -0.747 176.625 177.584 -0.353 0.000 1.185 357 A CA 1.637 53.548 52.037 -0.210 0.000 0.639 357 A CB -1.636 17.288 19.000 -0.127 0.000 0.820 357 A HN 0.727 nan 8.150 nan 0.000 0.451 358 P HA -0.214 nan 4.420 nan 0.000 0.201 358 P C 1.674 178.915 177.300 -0.098 0.000 1.046 358 P CA 1.016 64.057 63.100 -0.099 0.000 0.942 358 P CB -0.251 31.430 31.700 -0.032 0.000 0.733 359 L N -1.997 119.220 121.223 -0.010 0.000 2.011 359 L HA -0.302 4.038 4.340 0.000 0.000 0.225 359 L C 2.811 179.713 176.870 0.053 0.000 1.084 359 L CA 2.410 57.270 54.840 0.034 0.000 0.791 359 L CB -1.205 40.901 42.059 0.079 0.000 0.898 359 L HN 0.149 nan 8.230 nan 0.000 0.440 360 Y N -0.292 120.013 120.300 0.010 0.000 2.153 360 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 360 Y C 2.456 178.361 175.900 0.008 0.000 1.127 360 Y CA 1.319 59.425 58.100 0.010 0.000 1.131 360 Y CB -0.738 37.727 38.460 0.010 0.000 0.995 360 Y HN -0.070 nan 8.280 nan 0.000 0.505 361 K N 0.943 120.855 120.400 -0.813 0.000 2.519 361 K HA -0.175 4.145 4.320 0.000 0.000 0.196 361 K C 1.975 178.455 176.600 -0.199 0.000 1.041 361 K CA 1.172 57.157 56.287 -0.502 0.000 0.954 361 K CB -0.085 32.041 32.500 -0.622 0.000 0.774 361 K HN 0.542 nan 8.250 nan 0.000 0.480 362 K N 0.346 120.660 120.400 -0.143 0.000 2.172 362 K HA 0.052 4.372 4.320 0.000 0.000 0.203 362 K C 1.882 178.471 176.600 -0.017 0.000 1.040 362 K CA 0.336 56.584 56.287 -0.066 0.000 0.974 362 K CB 0.056 32.525 32.500 -0.053 0.000 0.857 362 K HN 0.023 nan 8.250 nan 0.000 0.464 363 I N 1.711 122.289 120.570 0.014 0.000 2.286 363 I HA -0.273 3.897 4.170 0.000 0.000 0.248 363 I C 2.154 178.296 176.117 0.042 0.000 1.115 363 I CA 1.184 62.508 61.300 0.040 0.000 1.392 363 I CB -0.181 37.861 38.000 0.070 0.000 1.065 363 I HN 0.216 nan 8.210 nan 0.000 0.418 364 I N 0.684 121.288 120.570 0.056 0.000 2.361 364 I HA -0.306 3.864 4.170 0.000 0.000 0.251 364 I C 2.613 178.747 176.117 0.028 0.000 1.133 364 I CA 1.320 62.655 61.300 0.058 0.000 1.413 364 I CB -0.412 37.642 38.000 0.090 0.000 1.073 364 I HN 0.232 nan 8.210 nan 0.000 0.424 365 K N 1.574 121.979 120.400 0.009 0.000 2.001 365 K HA -0.249 4.071 4.320 0.000 0.000 0.208 365 K C 2.234 178.835 176.600 0.002 0.000 1.048 365 K CA 1.563 57.849 56.287 -0.001 0.000 0.932 365 K CB -0.020 32.471 32.500 -0.015 0.000 0.715 365 K HN -0.110 nan 8.250 nan 0.000 0.437 366 K N 0.977 121.379 120.400 0.003 0.000 2.152 366 K HA -0.096 4.224 4.320 0.000 0.000 0.206 366 K C 1.787 178.391 176.600 0.006 0.000 1.048 366 K CA 1.422 57.711 56.287 0.002 0.000 0.933 366 K CB -0.099 32.403 32.500 0.003 0.000 0.721 366 K HN 0.266 nan 8.250 nan 0.000 0.447 367 L N -0.910 120.321 121.223 0.014 0.000 2.253 367 L HA 0.024 4.364 4.340 0.000 0.000 0.205 367 L C 1.856 178.734 176.870 0.013 0.000 1.078 367 L CA 0.061 54.910 54.840 0.015 0.000 0.805 367 L CB -0.249 41.824 42.059 0.023 0.000 0.963 367 L HN 0.074 nan 8.230 nan 0.000 0.459 368 L N 0.027 121.259 121.223 0.015 0.000 2.291 368 L HA -0.080 4.260 4.340 0.000 0.000 0.214 368 L C 1.691 178.566 176.870 0.007 0.000 1.120 368 L CA 1.638 56.486 54.840 0.013 0.000 0.799 368 L CB -0.309 41.760 42.059 0.016 0.000 0.925 368 L HN 0.242 nan 8.230 nan 0.000 0.446 369 E N -1.709 118.494 120.200 0.004 0.000 2.558 369 E HA 0.136 4.486 4.350 0.000 0.000 0.205 369 E C 0.623 177.223 176.600 -0.000 0.000 1.006 369 E CA -0.020 56.380 56.400 0.001 0.000 0.961 369 E CB 0.297 29.996 29.700 -0.001 0.000 1.044 369 E HN 0.391 nan 8.360 nan 0.000 0.465 370 S N 0.000 115.700 115.700 0.001 0.000 2.498 370 S HA 0.000 4.470 4.470 0.000 0.000 0.327 370 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 370 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 370 S HN 0.000 nan 8.310 nan 0.000 0.517