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 1f9s_1_D DATA FIRST_RESID 306 DATA SEQUENCE GDLQcLcVKT TSQVRPRHIT SLEVIKAGPH cPTAQLIATL KNGSKIcLDL 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 0.000 174.911 174.900 0.019 0.000 0.946 306 G CA 0.000 45.112 45.100 0.020 0.000 0.502 307 D N -0.153 120.259 120.400 0.020 0.000 2.323 307 D HA 0.118 4.758 4.640 0.000 0.000 0.209 307 D C 0.903 177.216 176.300 0.022 0.000 0.973 307 D CA 0.776 54.785 54.000 0.016 0.000 0.874 307 D CB 0.288 41.095 40.800 0.012 0.000 0.930 307 D HN 0.211 nan 8.370 nan 0.000 0.521 308 L N 0.420 121.664 121.223 0.035 0.000 2.330 308 L HA 0.414 4.754 4.340 0.000 0.000 0.271 308 L C 0.326 177.228 176.870 0.054 0.000 1.013 308 L CA -0.750 54.119 54.840 0.049 0.000 0.816 308 L CB 1.706 43.807 42.059 0.069 0.000 1.287 308 L HN -0.133 nan 8.230 nan 0.000 0.435 309 Q N 0.030 119.859 119.800 0.048 0.000 3.017 309 Q HA 0.651 4.991 4.340 0.000 0.000 0.299 309 Q C -1.162 174.863 176.000 0.041 0.000 1.046 309 Q CA -0.921 54.900 55.803 0.029 0.000 0.821 309 Q CB 1.257 30.003 28.738 0.014 0.000 1.481 309 Q HN 0.518 nan 8.270 nan 0.000 0.494 310 c N 1.015 119.621 118.600 0.010 0.000 2.601 310 c HA 0.162 4.732 4.570 0.000 0.000 0.409 310 c C 1.699 175.805 174.090 0.027 0.000 1.293 310 c CA -0.500 55.838 56.329 0.014 0.000 2.101 310 c CB -0.161 42.338 42.510 -0.018 0.000 2.639 310 c HN 0.841 nan 8.230 nan 0.000 0.592 311 L N 2.727 123.975 121.223 0.041 0.000 2.044 311 L HA 0.056 4.396 4.340 0.000 0.000 0.205 311 L C 1.434 178.315 176.870 0.017 0.000 1.075 311 L CA 1.626 56.484 54.840 0.030 0.000 0.747 311 L CB -0.245 41.834 42.059 0.034 0.000 0.903 311 L HN 0.787 nan 8.230 nan 0.000 0.435 312 c N -0.069 118.540 118.600 0.016 0.000 2.663 312 c HA 0.076 4.646 4.570 0.000 0.000 0.379 312 c C 1.964 176.056 174.090 0.004 0.000 1.255 312 c CA -0.252 56.083 56.329 0.009 0.000 1.503 312 c CB -0.941 41.574 42.510 0.007 0.000 2.187 312 c HN 0.339 nan 8.230 nan 0.000 0.580 313 V N 3.625 123.542 119.914 0.004 0.000 3.608 313 V HA 0.148 4.268 4.120 0.000 0.000 0.269 313 V C 0.714 176.809 176.094 0.001 0.000 1.245 313 V CA 1.231 63.532 62.300 0.002 0.000 1.138 313 V CB -0.753 31.072 31.823 0.002 0.000 0.841 313 V HN 0.905 nan 8.190 nan 0.000 0.451 314 K N -0.358 120.044 120.400 0.003 0.000 2.642 314 K HA 0.378 4.698 4.320 0.000 0.000 0.290 314 K C -1.075 175.529 176.600 0.006 0.000 1.006 314 K CA 0.009 56.298 56.287 0.004 0.000 0.869 314 K CB 1.888 34.390 32.500 0.003 0.000 1.499 314 K HN 0.100 nan 8.250 nan 0.000 0.403 315 T N -1.323 113.236 114.554 0.008 0.000 2.907 315 T HA 0.575 4.925 4.350 0.000 0.000 0.290 315 T C -0.846 173.862 174.700 0.013 0.000 1.066 315 T CA -0.617 61.490 62.100 0.012 0.000 1.012 315 T CB 1.802 70.679 68.868 0.016 0.000 1.184 315 T HN 0.378 nan 8.240 nan 0.000 0.522 316 T N 1.573 116.137 114.554 0.017 0.000 2.809 316 T HA 0.434 4.784 4.350 0.000 0.000 0.284 316 T C 1.279 175.993 174.700 0.023 0.000 0.992 316 T CA -0.479 61.631 62.100 0.017 0.000 0.957 316 T CB 1.417 70.293 68.868 0.014 0.000 0.942 316 T HN 0.825 nan 8.240 nan 0.000 0.439 317 S N 2.681 118.393 115.700 0.021 0.000 2.522 317 S HA 0.020 4.491 4.470 0.000 0.000 0.227 317 S C 0.567 175.182 174.600 0.024 0.000 0.986 317 S CA -0.075 58.139 58.200 0.024 0.000 0.929 317 S CB -0.289 62.921 63.200 0.018 0.000 0.769 317 S HN 0.828 nan 8.310 nan 0.000 0.529 318 Q N -1.039 118.775 119.800 0.023 0.000 2.353 318 Q HA 0.818 5.158 4.340 0.000 0.000 0.275 318 Q C -1.503 174.515 176.000 0.030 0.000 1.029 318 Q CA -0.967 54.851 55.803 0.026 0.000 0.848 318 Q CB 2.084 30.835 28.738 0.021 0.000 1.390 318 Q HN 0.096 nan 8.270 nan 0.000 0.401 319 V N 0.860 120.802 119.914 0.045 0.000 3.279 319 V HA 0.445 4.565 4.120 0.000 0.000 0.281 319 V C -1.678 174.479 176.094 0.105 0.000 1.601 319 V CA -0.808 61.532 62.300 0.067 0.000 1.044 319 V CB 2.613 34.468 31.823 0.053 0.000 1.205 319 V HN 0.855 nan 8.190 nan 0.000 0.464 320 R N 4.039 124.661 120.500 0.203 0.000 2.298 320 R HA 0.351 4.692 4.340 0.000 0.000 0.310 320 R C -1.676 174.691 176.300 0.112 0.000 1.068 320 R CA -1.144 55.055 56.100 0.165 0.000 0.957 320 R CB 1.161 31.562 30.300 0.169 0.000 1.003 320 R HN 0.615 nan 8.270 nan 0.000 0.454 321 P HA -0.192 nan 4.420 nan 0.000 0.222 321 P C 0.133 177.428 177.300 -0.008 0.000 1.147 321 P CA 1.283 64.399 63.100 0.026 0.000 0.790 321 P CB 0.249 31.957 31.700 0.014 0.000 0.780 322 R N -0.776 119.671 120.500 -0.088 0.000 2.115 322 R HA -0.081 4.259 4.340 0.000 0.000 0.230 322 R C 2.286 178.505 176.300 -0.133 0.000 1.111 322 R CA 0.925 56.939 56.100 -0.143 0.000 0.976 322 R CB -1.296 28.863 30.300 -0.235 0.000 0.870 322 R HN 0.362 nan 8.270 nan 0.000 0.445 323 H N 0.970 120.045 119.070 0.009 0.000 2.524 323 H HA 0.116 4.672 4.556 0.000 0.000 0.282 323 H C 0.736 176.070 175.328 0.010 0.000 1.016 323 H CA 0.512 56.565 56.048 0.009 0.000 1.270 323 H CB -0.046 29.722 29.762 0.009 0.000 1.394 323 H HN 0.133 nan 8.280 nan 0.000 0.568 324 I N 2.151 122.791 120.570 0.115 0.000 2.416 324 I HA -0.052 4.118 4.170 0.000 0.000 0.288 324 I C 1.647 177.793 176.117 0.049 0.000 1.051 324 I CA 0.088 61.434 61.300 0.076 0.000 1.375 324 I CB 1.480 39.518 38.000 0.064 0.000 1.407 324 I HN 0.114 nan 8.210 nan 0.000 0.516 325 T N 0.255 114.834 114.554 0.043 0.000 3.034 325 T HA 0.092 4.442 4.350 0.000 0.000 0.248 325 T C 0.669 175.383 174.700 0.024 0.000 1.040 325 T CA -0.094 62.024 62.100 0.029 0.000 1.107 325 T CB 0.418 69.302 68.868 0.027 0.000 0.932 325 T HN 0.475 nan 8.240 nan 0.000 0.474 326 S N -0.024 115.691 115.700 0.025 0.000 2.540 326 S HA 0.704 5.174 4.470 0.000 0.000 0.275 326 S C -2.084 172.528 174.600 0.020 0.000 1.123 326 S CA -0.863 57.348 58.200 0.019 0.000 0.907 326 S CB 1.685 64.892 63.200 0.013 0.000 1.081 326 S HN 0.436 nan 8.310 nan 0.000 0.476 327 L N 3.753 124.986 121.223 0.016 0.000 2.404 327 L HA 0.641 4.981 4.340 0.000 0.000 0.272 327 L C -0.729 176.139 176.870 -0.003 0.000 0.980 327 L CA -0.062 54.785 54.840 0.012 0.000 0.836 327 L CB 1.703 43.775 42.059 0.023 0.000 1.238 327 L HN 0.820 nan 8.230 nan 0.000 0.408 328 E N 4.045 124.240 120.200 -0.008 0.000 2.151 328 E HA 0.563 4.913 4.350 0.000 0.000 0.275 328 E C -1.599 174.982 176.600 -0.031 0.000 0.936 328 E CA -0.768 55.622 56.400 -0.017 0.000 0.777 328 E CB 1.596 31.289 29.700 -0.010 0.000 1.108 328 E HN 0.489 nan 8.360 nan 0.000 0.401 329 V N 6.812 126.699 119.914 -0.044 0.000 2.333 329 V HA 0.326 4.446 4.120 0.000 0.000 0.274 329 V C 0.039 176.113 176.094 -0.034 0.000 1.028 329 V CA -0.573 61.689 62.300 -0.063 0.000 0.851 329 V CB 0.749 32.513 31.823 -0.098 0.000 1.000 329 V HN 0.640 nan 8.190 nan 0.000 0.456 330 I N 5.456 126.018 120.570 -0.013 0.000 2.362 330 I HA 0.425 4.595 4.170 0.000 0.000 0.289 330 I C 0.350 176.500 176.117 0.055 0.000 0.994 330 I CA -0.740 60.578 61.300 0.030 0.000 1.158 330 I CB 1.597 39.641 38.000 0.073 0.000 1.315 330 I HN 0.681 nan 8.210 nan 0.000 0.451 331 K N 5.632 126.068 120.400 0.059 0.000 2.237 331 K HA 0.623 4.943 4.320 0.000 0.000 0.270 331 K C 0.073 176.747 176.600 0.123 0.000 1.015 331 K CA -0.473 55.849 56.287 0.059 0.000 0.949 331 K CB 1.332 33.854 32.500 0.037 0.000 0.976 331 K HN 0.628 nan 8.250 nan 0.000 0.472 332 A N 1.917 124.761 122.820 0.039 0.000 2.536 332 A HA 0.445 4.765 4.320 0.000 0.000 0.234 332 A C 0.600 178.208 177.584 0.040 0.000 1.076 332 A CA 0.697 52.713 52.037 -0.036 0.000 0.769 332 A CB -0.375 18.593 19.000 -0.052 0.000 1.020 332 A HN 1.045 nan 8.150 nan 0.000 0.508 333 G N -0.862 107.880 108.800 -0.097 0.000 2.428 333 G HA2 0.465 4.425 3.960 0.000 0.000 0.305 333 G HA3 0.465 4.425 3.960 0.000 0.000 0.305 333 G C -2.764 172.121 174.900 -0.023 0.000 1.260 333 G CA 0.134 45.276 45.100 0.070 0.000 0.853 333 G HN 0.303 nan 8.290 nan 0.000 0.480 334 P HA 0.033 nan 4.420 nan 0.000 0.226 334 P C 1.273 178.607 177.300 0.057 0.000 1.153 334 P CA 1.435 64.572 63.100 0.061 0.000 0.777 334 P CB -0.044 31.704 31.700 0.080 0.000 0.794 335 H N -2.577 116.490 119.070 -0.006 0.000 2.497 335 H HA 0.186 4.742 4.556 0.000 0.000 0.282 335 H C 0.079 175.404 175.328 -0.006 0.000 1.003 335 H CA 0.302 56.347 56.048 -0.006 0.000 1.307 335 H CB -0.646 29.112 29.762 -0.007 0.000 1.437 335 H HN 0.063 nan 8.280 nan 0.000 0.544 336 c N 1.754 119.908 118.600 -0.744 0.000 2.989 336 c HA 0.269 4.839 4.570 0.000 0.000 0.397 336 c C -2.062 171.807 174.090 -0.368 0.000 1.022 336 c CA -1.102 54.938 56.329 -0.482 0.000 1.232 336 c CB 1.477 43.716 42.510 -0.451 0.000 1.638 336 c HN 0.074 nan 8.230 nan 0.000 0.534 337 P HA 0.077 nan 4.420 nan 0.000 0.239 337 P C 0.330 177.573 177.300 -0.095 0.000 1.184 337 P CA 1.157 64.187 63.100 -0.116 0.000 0.760 337 P CB 0.183 31.839 31.700 -0.074 0.000 0.884 338 T N -1.764 112.723 114.554 -0.112 0.000 2.883 338 T HA 0.698 5.048 4.350 0.000 0.000 0.296 338 T C -0.972 173.689 174.700 -0.065 0.000 1.117 338 T CA -0.878 61.181 62.100 -0.069 0.000 1.006 338 T CB 1.150 69.990 68.868 -0.047 0.000 1.191 338 T HN -0.151 nan 8.240 nan 0.000 0.508 339 A N 2.132 124.930 122.820 -0.036 0.000 2.313 339 A HA 0.685 5.005 4.320 0.000 0.000 0.261 339 A C -0.350 177.222 177.584 -0.020 0.000 1.090 339 A CA -0.242 51.782 52.037 -0.022 0.000 0.807 339 A CB 0.283 19.265 19.000 -0.030 0.000 1.055 339 A HN 0.814 nan 8.150 nan 0.000 0.492 340 Q N 0.090 119.885 119.800 -0.010 0.000 2.359 340 Q HA 0.510 4.850 4.340 0.000 0.000 0.274 340 Q C -1.708 174.276 176.000 -0.027 0.000 1.074 340 Q CA -0.842 54.956 55.803 -0.009 0.000 0.810 340 Q CB 2.238 30.985 28.738 0.015 0.000 1.342 340 Q HN 0.447 nan 8.270 nan 0.000 0.427 341 L N 3.654 124.861 121.223 -0.026 0.000 2.337 341 L HA 0.505 4.845 4.340 0.000 0.000 0.269 341 L C -0.898 175.968 176.870 -0.007 0.000 1.018 341 L CA -0.127 54.691 54.840 -0.037 0.000 0.876 341 L CB 0.865 42.900 42.059 -0.040 0.000 1.236 341 L HN 0.661 nan 8.230 nan 0.000 0.436 342 I N 2.946 123.513 120.570 -0.006 0.000 2.312 342 I HA 0.448 4.618 4.170 0.000 0.000 0.290 342 I C 0.524 176.647 176.117 0.009 0.000 1.008 342 I CA -0.390 60.913 61.300 0.005 0.000 1.226 342 I CB 1.690 39.693 38.000 0.005 0.000 1.371 342 I HN 0.551 nan 8.210 nan 0.000 0.468 343 A N 4.887 127.718 122.820 0.018 0.000 2.292 343 A HA 0.730 5.050 4.320 0.000 0.000 0.319 343 A C -0.065 177.532 177.584 0.022 0.000 1.206 343 A CA -0.391 51.661 52.037 0.025 0.000 0.835 343 A CB 0.799 19.821 19.000 0.037 0.000 1.164 343 A HN 0.644 nan 8.150 nan 0.000 0.505 344 T N 3.096 117.664 114.554 0.022 0.000 2.829 344 T HA 0.577 4.927 4.350 0.000 0.000 0.282 344 T C -0.064 174.654 174.700 0.030 0.000 0.990 344 T CA -0.135 61.977 62.100 0.020 0.000 1.028 344 T CB 0.647 69.525 68.868 0.016 0.000 0.951 344 T HN 0.464 nan 8.240 nan 0.000 0.460 345 L N 2.293 123.532 121.223 0.027 0.000 2.332 345 L HA 0.484 4.824 4.340 0.000 0.000 0.269 345 L C 1.657 178.550 176.870 0.038 0.000 1.016 345 L CA -1.118 53.747 54.840 0.042 0.000 0.809 345 L CB 1.083 43.154 42.059 0.019 0.000 1.280 345 L HN 0.609 nan 8.230 nan 0.000 0.447 346 K N 1.059 121.496 120.400 0.062 0.000 2.089 346 K HA -0.222 4.098 4.320 0.000 0.000 0.210 346 K C 1.602 178.221 176.600 0.032 0.000 1.048 346 K CA 1.978 58.297 56.287 0.053 0.000 0.926 346 K CB -0.361 32.188 32.500 0.082 0.000 0.714 346 K HN 0.725 nan 8.250 nan 0.000 0.448 347 N N 0.174 118.886 118.700 0.021 0.000 2.443 347 N HA -0.133 4.607 4.740 0.000 0.000 0.184 347 N C 1.272 176.784 175.510 0.003 0.000 1.037 347 N CA 1.805 54.858 53.050 0.005 0.000 0.896 347 N CB 0.245 38.723 38.487 -0.015 0.000 0.959 347 N HN 0.383 nan 8.380 nan 0.000 0.442 348 G N -0.451 108.352 108.800 0.005 0.000 2.231 348 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 348 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 348 G C 0.052 174.953 174.900 0.001 0.000 0.996 348 G CA 0.284 45.386 45.100 0.004 0.000 0.645 348 G HN 0.831 nan 8.290 nan 0.000 0.498 349 S N 0.115 115.812 115.700 -0.004 0.000 2.593 349 S HA 0.683 5.153 4.470 0.000 0.000 0.269 349 S C -0.123 174.477 174.600 -0.001 0.000 1.334 349 S CA 0.128 58.325 58.200 -0.006 0.000 1.015 349 S CB 1.657 64.847 63.200 -0.016 0.000 0.912 349 S HN 0.509 nan 8.310 nan 0.000 0.541 350 K N 1.252 121.652 120.400 0.000 0.000 2.397 350 K HA 0.635 4.955 4.320 0.000 0.000 0.253 350 K C -0.593 176.010 176.600 0.005 0.000 0.932 350 K CA -0.613 55.677 56.287 0.005 0.000 0.795 350 K CB 1.693 34.196 32.500 0.005 0.000 1.159 350 K HN 0.796 nan 8.250 nan 0.000 0.424 351 I N -2.170 118.405 120.570 0.009 0.000 2.892 351 I HA 0.606 4.776 4.170 0.000 0.000 0.306 351 I C -0.771 175.354 176.117 0.014 0.000 1.078 351 I CA -1.012 60.294 61.300 0.010 0.000 1.032 351 I CB 1.924 39.930 38.000 0.010 0.000 1.229 351 I HN 0.489 nan 8.210 nan 0.000 0.435 352 c N 4.025 122.633 118.600 0.014 0.000 2.376 352 c HA 0.726 5.296 4.570 0.000 0.000 0.335 352 c C 0.270 174.374 174.090 0.023 0.000 1.229 352 c CA -0.410 55.929 56.329 0.016 0.000 1.867 352 c CB 0.977 43.494 42.510 0.012 0.000 2.319 352 c HN 0.566 nan 8.230 nan 0.000 0.515 353 L N 1.462 122.703 121.223 0.030 0.000 2.286 353 L HA 0.543 4.883 4.340 0.000 0.000 0.265 353 L C -0.073 176.828 176.870 0.051 0.000 1.012 353 L CA -0.547 54.322 54.840 0.048 0.000 0.818 353 L CB 0.818 42.921 42.059 0.074 0.000 1.337 353 L HN 0.546 nan 8.230 nan 0.000 0.438 354 D N 0.397 120.839 120.400 0.069 0.000 2.313 354 D HA 0.220 4.860 4.640 0.000 0.000 0.247 354 D C 0.552 176.924 176.300 0.120 0.000 1.094 354 D CA -0.170 53.872 54.000 0.071 0.000 0.925 354 D CB 1.692 42.528 40.800 0.060 0.000 1.188 354 D HN 0.365 nan 8.370 nan 0.000 0.430 355 L N 1.837 123.122 121.223 0.103 0.000 2.660 355 L HA 0.008 4.348 4.340 0.000 0.000 0.238 355 L C 0.598 177.632 176.870 0.274 0.000 1.161 355 L CA 0.126 55.055 54.840 0.148 0.000 0.937 355 L CB -0.651 41.446 42.059 0.063 0.000 1.122 355 L HN 0.188 nan 8.230 nan 0.000 0.435 356 Q N 0.140 120.064 119.800 0.207 0.000 2.348 356 Q HA 0.355 4.695 4.340 0.000 0.000 0.251 356 Q C 1.358 177.341 176.000 -0.028 0.000 1.113 356 Q CA 0.272 56.139 55.803 0.108 0.000 0.902 356 Q CB 0.927 29.689 28.738 0.039 0.000 1.333 356 Q HN 0.237 nan 8.270 nan 0.000 0.457 357 A N 5.266 128.035 122.820 -0.086 0.000 1.900 357 A HA -0.213 4.107 4.320 0.000 0.000 0.225 357 A C -0.928 176.185 177.584 -0.784 0.000 1.414 357 A CA 1.472 53.110 52.037 -0.665 0.000 0.702 357 A CB -1.976 16.909 19.000 -0.192 0.000 0.845 357 A HN 0.650 nan 8.150 nan 0.000 0.478 358 P HA 0.322 nan 4.420 nan 0.000 0.252 358 P C -0.111 177.060 177.300 -0.215 0.000 1.694 358 P CA 0.597 63.545 63.100 -0.252 0.000 1.163 358 P CB 0.484 32.102 31.700 -0.136 0.000 1.934 359 L N 2.123 123.177 121.223 -0.281 0.000 1.243 359 L HA -0.007 4.333 4.340 0.000 0.000 0.062 359 L C 1.181 178.002 176.870 -0.081 0.000 1.505 359 L CA 0.308 55.070 54.840 -0.130 0.000 1.129 359 L CB -0.707 41.318 42.059 -0.058 0.000 2.290 359 L HN 0.058 nan 8.230 nan 0.000 0.443 360 Y N 0.234 120.539 120.300 0.009 0.000 2.373 360 Y HA 0.189 4.739 4.550 0.000 0.000 0.293 360 Y C 1.950 177.855 175.900 0.007 0.000 1.129 360 Y CA 1.382 59.488 58.100 0.009 0.000 1.226 360 Y CB -1.014 37.452 38.460 0.010 0.000 1.000 360 Y HN 0.096 nan 8.280 nan 0.000 0.549 361 K N 0.448 120.724 120.400 -0.207 0.000 2.217 361 K HA -0.052 4.268 4.320 0.000 0.000 0.202 361 K C 1.749 178.337 176.600 -0.021 0.000 1.051 361 K CA 0.747 57.007 56.287 -0.045 0.000 0.952 361 K CB 0.038 32.425 32.500 -0.188 0.000 0.736 361 K HN 0.211 nan 8.250 nan 0.000 0.453 362 K N 0.551 120.917 120.400 -0.057 0.000 2.366 362 K HA 0.038 4.358 4.320 0.000 0.000 0.198 362 K C 1.891 178.496 176.600 0.009 0.000 1.044 362 K CA 0.658 56.929 56.287 -0.027 0.000 0.973 362 K CB 0.198 32.673 32.500 -0.041 0.000 0.767 362 K HN 0.203 nan 8.250 nan 0.000 0.475 363 I N 0.281 120.875 120.570 0.041 0.000 2.556 363 I HA -0.100 4.070 4.170 0.000 0.000 0.251 363 I C 2.026 178.182 176.117 0.065 0.000 1.105 363 I CA 0.511 61.847 61.300 0.059 0.000 1.436 363 I CB -0.126 37.927 38.000 0.089 0.000 1.139 363 I HN -0.063 nan 8.210 nan 0.000 0.438 364 I N 1.830 122.459 120.570 0.099 0.000 2.423 364 I HA -0.311 3.859 4.170 0.000 0.000 0.254 364 I C 2.521 178.669 176.117 0.053 0.000 1.151 364 I CA 1.512 62.863 61.300 0.085 0.000 1.421 364 I CB -0.448 37.627 38.000 0.125 0.000 1.079 364 I HN 0.348 nan 8.210 nan 0.000 0.431 365 K N 1.267 121.691 120.400 0.041 0.000 2.044 365 K HA -0.146 4.174 4.320 0.000 0.000 0.204 365 K C 2.158 178.767 176.600 0.016 0.000 1.049 365 K CA 0.913 57.214 56.287 0.023 0.000 0.945 365 K CB -0.284 32.223 32.500 0.013 0.000 0.724 365 K HN -0.104 nan 8.250 nan 0.000 0.440 366 K N 1.462 121.870 120.400 0.014 0.000 2.211 366 K HA 0.002 4.322 4.320 0.000 0.000 0.204 366 K C 1.791 178.397 176.600 0.010 0.000 1.047 366 K CA 1.161 57.452 56.287 0.007 0.000 0.935 366 K CB -0.213 32.289 32.500 0.003 0.000 0.728 366 K HN 0.324 nan 8.250 nan 0.000 0.452 367 L N -0.313 120.921 121.223 0.018 0.000 2.131 367 L HA -0.021 4.319 4.340 0.000 0.000 0.206 367 L C 1.910 178.788 176.870 0.014 0.000 1.087 367 L CA 0.733 55.584 54.840 0.018 0.000 0.767 367 L CB -0.218 41.856 42.059 0.025 0.000 0.917 367 L HN 0.124 nan 8.230 nan 0.000 0.441 368 L N -0.835 120.398 121.223 0.016 0.000 2.446 368 L HA -0.011 4.329 4.340 0.000 0.000 0.219 368 L C 1.014 177.889 176.870 0.009 0.000 1.116 368 L CA 0.342 55.190 54.840 0.013 0.000 0.844 368 L CB -0.271 41.797 42.059 0.016 0.000 0.970 368 L HN 0.218 nan 8.230 nan 0.000 0.457 369 E N 1.537 121.741 120.200 0.007 0.000 2.705 369 E HA 0.066 4.416 4.350 0.000 0.000 0.272 369 E C -0.021 176.580 176.600 0.002 0.000 1.528 369 E CA -0.088 56.314 56.400 0.003 0.000 1.750 369 E CB -0.002 29.699 29.700 0.001 0.000 1.439 369 E HN 0.459 nan 8.360 nan 0.000 0.449 370 S N 0.000 115.702 115.700 0.003 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 0.002 0.000 0.000 370 S CB 0.000 63.201 63.200 0.001 0.000 0.000 370 S HN 0.000 nan 8.310 nan 0.000 0.000