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 3h7z_1_A DATA FIRST_RESID 303 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKFHQLDNRL DKLDTRLLKL DATA SEQUENCE LASSAALNSL L 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 303 H HA 0.000 nan 4.556 nan 0.000 0.296 303 H C 0.000 175.327 175.328 -0.001 0.000 0.993 303 H CA 0.000 56.048 56.048 0.000 0.000 1.023 303 H CB 0.000 29.763 29.762 0.002 0.000 1.292 304 T N 1.642 116.279 114.554 0.138 0.000 2.951 304 T HA -0.015 4.333 4.350 -0.002 0.000 0.268 304 T C 2.007 176.513 174.700 -0.324 0.000 1.073 304 T CA 1.018 63.058 62.100 -0.101 0.000 1.134 304 T CB 0.013 68.874 68.868 -0.011 0.000 0.884 304 T HN 0.314 nan 8.240 nan 0.000 0.479 305 L N 0.712 121.479 121.223 -0.760 0.000 1.948 305 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 305 L C 2.757 179.509 176.870 -0.196 0.000 1.074 305 L CA 1.561 56.132 54.840 -0.447 0.000 0.753 305 L CB -0.400 41.377 42.059 -0.469 0.000 0.888 305 L HN 0.155 nan 8.230 nan 0.000 0.432 306 K N -0.864 119.459 120.400 -0.128 0.000 2.117 306 K HA -0.271 4.048 4.320 -0.002 0.000 0.215 306 K C 1.879 178.471 176.600 -0.014 0.000 1.053 306 K CA 2.433 58.704 56.287 -0.026 0.000 0.935 306 K CB -0.315 32.200 32.500 0.025 0.000 0.719 306 K HN 0.423 nan 8.250 nan 0.000 0.460 307 T N 0.223 114.763 114.554 -0.024 0.000 2.809 307 T HA -0.046 4.303 4.350 -0.002 0.000 0.260 307 T C 1.882 176.591 174.700 0.015 0.000 1.039 307 T CA 1.120 63.220 62.100 0.000 0.000 1.141 307 T CB -0.162 68.698 68.868 -0.014 0.000 0.869 307 T HN 0.358 nan 8.240 nan 0.000 0.437 308 A N 2.442 125.247 122.820 -0.025 0.000 1.858 308 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 308 A C 2.206 179.831 177.584 0.069 0.000 1.190 308 A CA 1.785 53.826 52.037 0.007 0.000 0.617 308 A CB -0.905 18.071 19.000 -0.040 0.000 0.827 308 A HN 0.380 nan 8.150 nan 0.000 0.443 309 N N 0.274 118.983 118.700 0.015 0.000 2.192 309 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 309 N C 1.830 177.362 175.510 0.037 0.000 1.013 309 N CA 1.885 54.946 53.050 0.018 0.000 0.863 309 N CB -0.287 38.194 38.487 -0.009 0.000 0.990 309 N HN 0.626 nan 8.380 nan 0.000 0.430 310 S N -1.640 114.091 115.700 0.051 0.000 2.535 310 S HA 0.034 4.503 4.470 -0.002 0.000 0.214 310 S C 1.733 176.384 174.600 0.085 0.000 0.980 310 S CA -0.455 57.774 58.200 0.048 0.000 0.907 310 S CB -0.289 62.931 63.200 0.035 0.000 0.790 310 S HN 0.392 nan 8.310 nan 0.000 0.510 311 Y N 2.771 123.060 120.300 -0.018 0.000 2.263 311 Y HA 0.034 4.580 4.550 -0.007 0.000 0.292 311 Y C 2.313 178.204 175.900 -0.015 0.000 1.130 311 Y CA 1.790 59.881 58.100 -0.016 0.000 1.179 311 Y CB -0.708 37.741 38.460 -0.018 0.000 0.998 311 Y HN 0.288 nan 8.280 nan 0.000 0.532 312 T N 0.384 114.947 114.554 0.016 0.000 2.668 312 T HA -0.152 4.196 4.350 -0.002 0.000 0.262 312 T C 1.224 175.870 174.700 -0.089 0.000 1.045 312 T CA 1.532 63.593 62.100 -0.065 0.000 1.152 312 T CB -0.438 68.434 68.868 0.008 0.000 0.864 312 T HN 0.304 nan 8.240 nan 0.000 0.419 313 D N 1.002 121.376 120.400 -0.043 0.000 2.321 313 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 313 D C 2.240 178.497 176.300 -0.071 0.000 1.013 313 D CA 1.231 55.205 54.000 -0.043 0.000 0.863 313 D CB -1.030 39.759 40.800 -0.018 0.000 1.011 313 D HN 0.126 nan 8.370 nan 0.000 0.457 314 V N 0.393 120.259 119.914 -0.080 0.000 2.250 314 V HA -0.319 3.800 4.120 -0.002 0.000 0.250 314 V C 2.555 178.563 176.094 -0.142 0.000 1.060 314 V CA 2.457 64.700 62.300 -0.096 0.000 1.030 314 V CB -0.917 30.855 31.823 -0.084 0.000 0.643 314 V HN 0.287 nan 8.190 nan 0.000 0.445 315 T N -0.509 113.897 114.554 -0.246 0.000 2.821 315 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 315 T C 1.881 176.484 174.700 -0.161 0.000 1.046 315 T CA 1.550 63.487 62.100 -0.272 0.000 1.139 315 T CB -0.121 68.449 68.868 -0.497 0.000 0.871 315 T HN 0.259 nan 8.240 nan 0.000 0.454 316 V N 1.284 121.120 119.914 -0.130 0.000 2.307 316 V HA -0.146 3.972 4.120 -0.002 0.000 0.245 316 V C 2.662 178.718 176.094 -0.064 0.000 1.045 316 V CA 1.754 64.004 62.300 -0.082 0.000 1.024 316 V CB -0.747 31.038 31.823 -0.063 0.000 0.651 316 V HN 0.427 nan 8.190 nan 0.000 0.449 317 S N 0.837 116.500 115.700 -0.062 0.000 2.387 317 S HA -0.219 4.249 4.470 -0.002 0.000 0.230 317 S C 1.719 176.291 174.600 -0.046 0.000 1.035 317 S CA 1.661 59.833 58.200 -0.047 0.000 1.014 317 S CB -0.475 62.700 63.200 -0.043 0.000 0.836 317 S HN 0.605 nan 8.310 nan 0.000 0.466 318 N N 0.479 119.145 118.700 -0.057 0.000 2.515 318 N HA 0.074 4.813 4.740 -0.002 0.000 0.185 318 N C 1.524 177.006 175.510 -0.046 0.000 1.109 318 N CA 0.526 53.545 53.050 -0.050 0.000 0.903 318 N CB -0.020 38.431 38.487 -0.060 0.000 0.969 318 N HN 0.376 nan 8.380 nan 0.000 0.450 319 S N -1.525 114.146 115.700 -0.049 0.000 2.564 319 S HA 0.086 4.555 4.470 -0.002 0.000 0.231 319 S C 1.642 176.221 174.600 -0.035 0.000 1.067 319 S CA 0.284 58.458 58.200 -0.043 0.000 0.908 319 S CB -0.214 62.957 63.200 -0.049 0.000 0.809 319 S HN 0.127 nan 8.310 nan 0.000 0.491 320 T N 3.039 117.573 114.554 -0.033 0.000 2.529 320 T HA -0.133 4.216 4.350 -0.002 0.000 0.261 320 T C 1.693 176.378 174.700 -0.024 0.000 1.110 320 T CA 1.634 63.718 62.100 -0.027 0.000 1.192 320 T CB -0.487 68.366 68.868 -0.025 0.000 0.864 320 T HN 0.374 nan 8.240 nan 0.000 0.407 321 K N 0.700 121.085 120.400 -0.025 0.000 2.184 321 K HA -0.298 4.020 4.320 -0.002 0.000 0.210 321 K C 2.313 178.900 176.600 -0.021 0.000 1.048 321 K CA 1.936 58.209 56.287 -0.022 0.000 0.931 321 K CB -0.214 32.272 32.500 -0.024 0.000 0.718 321 K HN 0.360 nan 8.250 nan 0.000 0.465 322 K N 0.208 120.593 120.400 -0.024 0.000 2.044 322 K HA -0.009 4.310 4.320 -0.002 0.000 0.204 322 K C 2.101 178.687 176.600 -0.022 0.000 1.045 322 K CA 1.040 57.313 56.287 -0.023 0.000 0.951 322 K CB -0.149 32.335 32.500 -0.027 0.000 0.738 322 K HN 0.070 nan 8.250 nan 0.000 0.443 323 A N 1.392 124.198 122.820 -0.024 0.000 1.917 323 A HA -0.153 4.165 4.320 -0.002 0.000 0.219 323 A C 2.101 179.676 177.584 -0.015 0.000 1.182 323 A CA 1.735 53.758 52.037 -0.022 0.000 0.633 323 A CB -0.741 18.246 19.000 -0.023 0.000 0.819 323 A HN 0.390 nan 8.150 nan 0.000 0.448 324 I N -1.460 119.102 120.570 -0.014 0.000 2.054 324 I HA -0.264 3.904 4.170 -0.002 0.000 0.231 324 I C 2.631 178.744 176.117 -0.007 0.000 1.052 324 I CA 1.609 62.903 61.300 -0.010 0.000 1.320 324 I CB -0.450 37.543 38.000 -0.012 0.000 1.063 324 I HN 0.345 nan 8.210 nan 0.000 0.393 325 R N 0.785 121.278 120.500 -0.011 0.000 2.246 325 R HA -0.297 4.042 4.340 -0.002 0.000 0.266 325 R C 1.973 178.271 176.300 -0.004 0.000 1.163 325 R CA 2.385 58.479 56.100 -0.010 0.000 0.992 325 R CB -0.344 29.949 30.300 -0.013 0.000 0.895 325 R HN 0.516 nan 8.270 nan 0.000 0.465 326 E N -1.251 118.947 120.200 -0.003 0.000 2.250 326 E HA 0.002 4.351 4.350 -0.002 0.000 0.192 326 E C 1.718 178.335 176.600 0.028 0.000 0.986 326 E CA 0.760 57.161 56.400 0.003 0.000 0.849 326 E CB 0.301 29.992 29.700 -0.017 0.000 0.797 326 E HN 0.264 nan 8.360 nan 0.000 0.482 327 S N 0.844 116.559 115.700 0.025 0.000 2.501 327 S HA 0.017 4.486 4.470 -0.002 0.000 0.220 327 S C 1.384 176.032 174.600 0.080 0.000 0.997 327 S CA 0.213 58.446 58.200 0.054 0.000 0.919 327 S CB 0.050 63.265 63.200 0.025 0.000 0.778 327 S HN 0.196 nan 8.310 nan 0.000 0.523 328 N N 1.977 120.701 118.700 0.040 0.000 2.173 328 N HA 0.029 4.768 4.740 -0.002 0.000 0.184 328 N C 1.712 177.233 175.510 0.018 0.000 1.025 328 N CA 0.786 53.846 53.050 0.016 0.000 0.852 328 N CB -0.348 38.132 38.487 -0.012 0.000 0.998 328 N HN 0.389 nan 8.380 nan 0.000 0.427 329 Q N -0.863 118.954 119.800 0.028 0.000 2.181 329 Q HA -0.184 4.154 4.340 -0.002 0.000 0.205 329 Q C 1.308 177.362 176.000 0.089 0.000 0.980 329 Q CA 1.229 57.049 55.803 0.029 0.000 0.862 329 Q CB -0.102 28.652 28.738 0.026 0.000 0.905 329 Q HN 0.508 nan 8.270 nan 0.000 0.429 330 Y N 0.136 120.434 120.300 -0.002 0.000 2.397 330 Y HA -0.052 4.497 4.550 -0.000 0.000 0.292 330 Y C 2.199 178.145 175.900 0.075 0.000 1.115 330 Y CA 1.181 59.305 58.100 0.040 0.000 1.208 330 Y CB 0.033 38.503 38.460 0.016 0.000 1.046 330 Y HN -0.074 nan 8.280 nan 0.000 0.552 331 T N 0.411 115.014 114.554 0.082 0.000 2.720 331 T HA -0.168 4.180 4.350 -0.002 0.000 0.268 331 T C 1.067 175.749 174.700 -0.029 0.000 1.037 331 T CA 1.914 64.015 62.100 0.003 0.000 1.144 331 T CB -0.275 68.612 68.868 0.031 0.000 0.864 331 T HN 0.334 nan 8.240 nan 0.000 0.444 332 D N -0.557 119.808 120.400 -0.059 0.000 2.317 332 D HA 0.007 4.646 4.640 -0.002 0.000 0.211 332 D C 1.685 177.878 176.300 -0.178 0.000 0.966 332 D CA 0.513 54.419 54.000 -0.157 0.000 0.876 332 D CB -0.230 40.414 40.800 -0.259 0.000 0.927 332 D HN 0.458 nan 8.370 nan 0.000 0.519 333 H N 1.548 120.510 119.070 -0.181 0.000 2.307 333 H HA 0.027 4.584 4.556 0.002 0.000 0.303 333 H C 1.403 176.673 175.328 -0.097 0.000 1.073 333 H CA 1.520 57.487 56.048 -0.134 0.000 1.338 333 H CB 0.329 30.005 29.762 -0.144 0.000 1.389 333 H HN -0.183 nan 8.280 nan 0.000 0.503 334 K N 0.017 120.284 120.400 -0.222 0.000 2.486 334 K HA -0.056 4.262 4.320 -0.002 0.000 0.194 334 K C 1.833 178.397 176.600 -0.061 0.000 1.033 334 K CA 0.265 56.414 56.287 -0.229 0.000 1.004 334 K CB -0.305 32.030 32.500 -0.275 0.000 0.798 334 K HN 0.325 nan 8.250 nan 0.000 0.495 335 F N 1.783 121.659 119.950 -0.123 0.000 2.053 335 F HA -0.124 4.402 4.527 -0.003 0.000 0.292 335 F C 2.191 178.011 175.800 0.032 0.000 1.125 335 F CA 1.466 59.440 58.000 -0.043 0.000 1.193 335 F CB -0.388 38.593 39.000 -0.032 0.000 0.996 335 F HN 0.133 nan 8.300 nan 0.000 0.470 336 H N -0.523 118.636 119.070 0.148 0.000 2.496 336 H HA -0.208 4.347 4.556 -0.002 0.000 0.296 336 H C 1.848 177.087 175.328 -0.148 0.000 1.107 336 H CA 1.397 57.448 56.048 0.004 0.000 1.263 336 H CB -0.030 29.770 29.762 0.065 0.000 1.369 336 H HN 0.537 nan 8.280 nan 0.000 0.541 337 Q N -0.330 119.421 119.800 -0.082 0.000 2.376 337 Q HA 0.066 4.405 4.340 -0.002 0.000 0.206 337 Q C 1.905 177.816 176.000 -0.147 0.000 0.921 337 Q CA 0.201 55.913 55.803 -0.151 0.000 0.911 337 Q CB 0.697 29.291 28.738 -0.241 0.000 1.032 337 Q HN 0.476 nan 8.270 nan 0.000 0.510 338 L N -0.583 120.535 121.223 -0.175 0.000 2.470 338 L HA 0.042 4.381 4.340 -0.002 0.000 0.219 338 L C 1.528 178.265 176.870 -0.222 0.000 1.071 338 L CA 0.331 55.069 54.840 -0.170 0.000 0.850 338 L CB 0.197 42.169 42.059 -0.145 0.000 1.040 338 L HN 0.130 nan 8.230 nan 0.000 0.475 339 D N 0.333 120.525 120.400 -0.348 0.000 2.218 339 D HA -0.192 4.447 4.640 -0.002 0.000 0.204 339 D C 1.845 178.005 176.300 -0.232 0.000 0.976 339 D CA 1.099 54.854 54.000 -0.409 0.000 0.853 339 D CB 0.315 40.681 40.800 -0.724 0.000 0.939 339 D HN 0.140 nan 8.370 nan 0.000 0.481 340 N N -0.054 118.537 118.700 -0.182 0.000 2.135 340 N HA -0.055 4.684 4.740 -0.002 0.000 0.186 340 N C 1.634 177.083 175.510 -0.101 0.000 1.027 340 N CA 0.608 53.583 53.050 -0.125 0.000 0.849 340 N CB -0.209 38.215 38.487 -0.105 0.000 1.002 340 N HN 0.134 nan 8.380 nan 0.000 0.425 341 R N 0.200 120.639 120.500 -0.101 0.000 2.237 341 R HA 0.091 4.429 4.340 -0.002 0.000 0.219 341 R C 1.864 178.118 176.300 -0.076 0.000 1.080 341 R CA 0.425 56.478 56.100 -0.079 0.000 0.995 341 R CB -0.036 30.218 30.300 -0.075 0.000 0.875 341 R HN 0.201 nan 8.270 nan 0.000 0.462 342 L N -0.192 120.974 121.223 -0.095 0.000 2.102 342 L HA -0.106 4.232 4.340 -0.002 0.000 0.202 342 L C 1.506 178.334 176.870 -0.070 0.000 1.076 342 L CA 0.991 55.780 54.840 -0.084 0.000 0.761 342 L CB -0.140 41.856 42.059 -0.105 0.000 0.921 342 L HN 0.106 nan 8.230 nan 0.000 0.444 343 D N 0.187 120.540 120.400 -0.077 0.000 2.265 343 D HA -0.197 4.442 4.640 -0.002 0.000 0.208 343 D C 1.924 178.196 176.300 -0.048 0.000 0.977 343 D CA 1.148 55.112 54.000 -0.060 0.000 0.871 343 D CB 0.020 40.781 40.800 -0.064 0.000 0.925 343 D HN 0.291 nan 8.370 nan 0.000 0.485 344 K N -0.051 120.319 120.400 -0.050 0.000 2.361 344 K HA 0.117 4.436 4.320 -0.002 0.000 0.196 344 K C 2.019 178.599 176.600 -0.035 0.000 1.039 344 K CA -0.045 56.218 56.287 -0.040 0.000 1.001 344 K CB 0.387 32.862 32.500 -0.041 0.000 0.795 344 K HN 0.148 nan 8.250 nan 0.000 0.495 345 L N 0.578 121.779 121.223 -0.037 0.000 2.307 345 L HA -0.076 4.262 4.340 -0.002 0.000 0.211 345 L C 0.974 177.828 176.870 -0.027 0.000 1.099 345 L CA 0.903 55.724 54.840 -0.032 0.000 0.816 345 L CB 0.013 42.052 42.059 -0.034 0.000 0.952 345 L HN 0.069 nan 8.230 nan 0.000 0.455 346 D N -1.401 118.981 120.400 -0.030 0.000 2.277 346 D HA -0.132 4.507 4.640 -0.002 0.000 0.208 346 D C 1.959 178.246 176.300 -0.021 0.000 0.962 346 D CA 0.932 54.916 54.000 -0.025 0.000 0.865 346 D CB 0.318 41.101 40.800 -0.028 0.000 0.939 346 D HN 0.055 nan 8.370 nan 0.000 0.510 347 T N -1.105 113.435 114.554 -0.022 0.000 3.034 347 T HA 0.081 4.429 4.350 -0.002 0.000 0.248 347 T C 1.751 176.441 174.700 -0.017 0.000 1.040 347 T CA 0.154 62.243 62.100 -0.019 0.000 1.107 347 T CB 0.213 69.068 68.868 -0.021 0.000 0.932 347 T HN -0.075 nan 8.240 nan 0.000 0.474 348 R N 0.165 120.654 120.500 -0.018 0.000 2.189 348 R HA 0.176 4.514 4.340 -0.002 0.000 0.218 348 R C 2.046 178.337 176.300 -0.014 0.000 1.074 348 R CA 0.741 56.831 56.100 -0.016 0.000 0.991 348 R CB -0.127 30.162 30.300 -0.018 0.000 0.883 348 R HN 0.350 nan 8.270 nan 0.000 0.457 349 L N 0.140 121.354 121.223 -0.015 0.000 2.416 349 L HA 0.046 4.385 4.340 -0.002 0.000 0.216 349 L C 2.061 178.924 176.870 -0.012 0.000 1.098 349 L CA 0.155 54.987 54.840 -0.013 0.000 0.840 349 L CB 0.154 42.205 42.059 -0.015 0.000 0.981 349 L HN 0.168 nan 8.230 nan 0.000 0.462 350 L N -0.223 120.992 121.223 -0.012 0.000 2.046 350 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 350 L C 2.319 179.183 176.870 -0.009 0.000 1.077 350 L CA 1.649 56.482 54.840 -0.011 0.000 0.747 350 L CB -0.242 41.810 42.059 -0.011 0.000 0.896 350 L HN 0.299 nan 8.230 nan 0.000 0.432 351 K N -0.340 120.054 120.400 -0.010 0.000 2.103 351 K HA -0.132 4.186 4.320 -0.002 0.000 0.204 351 K C 2.038 178.633 176.600 -0.008 0.000 1.052 351 K CA 0.846 57.128 56.287 -0.009 0.000 0.945 351 K CB -0.035 32.459 32.500 -0.009 0.000 0.722 351 K HN 0.250 nan 8.250 nan 0.000 0.443 352 L N 0.686 121.904 121.223 -0.009 0.000 2.131 352 L HA -0.188 4.150 4.340 -0.002 0.000 0.210 352 L C 2.109 178.975 176.870 -0.007 0.000 1.092 352 L CA 0.891 55.726 54.840 -0.008 0.000 0.759 352 L CB -0.175 41.879 42.059 -0.008 0.000 0.903 352 L HN 0.165 nan 8.230 nan 0.000 0.435 353 L N -1.182 120.037 121.223 -0.007 0.000 2.162 353 L HA -0.057 4.281 4.340 -0.002 0.000 0.205 353 L C 2.707 179.573 176.870 -0.006 0.000 1.086 353 L CA 1.002 55.838 54.840 -0.006 0.000 0.778 353 L CB -0.525 41.530 42.059 -0.006 0.000 0.928 353 L HN 0.158 nan 8.230 nan 0.000 0.446 354 A N 0.017 122.833 122.820 -0.006 0.000 1.849 354 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 354 A C 2.465 180.046 177.584 -0.005 0.000 1.202 354 A CA 2.475 54.509 52.037 -0.005 0.000 0.629 354 A CB -1.070 17.927 19.000 -0.006 0.000 0.834 354 A HN 0.459 nan 8.150 nan 0.000 0.447 355 S N 0.295 115.992 115.700 -0.005 0.000 2.400 355 S HA -0.173 4.296 4.470 -0.002 0.000 0.232 355 S C 2.036 176.634 174.600 -0.004 0.000 1.025 355 S CA 1.681 59.878 58.200 -0.005 0.000 0.993 355 S CB -0.684 62.513 63.200 -0.005 0.000 0.808 355 S HN 0.917 nan 8.310 nan 0.000 0.478 356 S N 1.442 117.140 115.700 -0.005 0.000 2.562 356 S HA 0.349 4.818 4.470 -0.002 0.000 0.221 356 S C 1.757 176.355 174.600 -0.004 0.000 0.975 356 S CA 0.353 58.551 58.200 -0.004 0.000 0.918 356 S CB -0.255 62.942 63.200 -0.004 0.000 0.772 356 S HN 0.559 nan 8.310 nan 0.000 0.531 357 A N 1.456 124.274 122.820 -0.004 0.000 1.930 357 A HA 0.494 4.812 4.320 -0.002 0.000 0.215 357 A C 2.486 180.068 177.584 -0.003 0.000 1.176 357 A CA 1.176 53.211 52.037 -0.003 0.000 0.632 357 A CB -1.318 17.680 19.000 -0.004 0.000 0.819 357 A HN 0.826 nan 8.150 nan 0.000 0.445 358 A N 0.223 123.041 122.820 -0.003 0.000 1.902 358 A HA -0.043 4.275 4.320 -0.002 0.000 0.217 358 A C 2.142 179.724 177.584 -0.003 0.000 1.181 358 A CA 1.490 53.525 52.037 -0.003 0.000 0.623 358 A CB -0.602 18.396 19.000 -0.003 0.000 0.818 358 A HN 0.474 nan 8.150 nan 0.000 0.443 359 L N -0.528 120.693 121.223 -0.003 0.000 1.976 359 L HA -0.198 4.140 4.340 -0.002 0.000 0.209 359 L C 2.299 179.167 176.870 -0.003 0.000 1.071 359 L CA 1.493 56.331 54.840 -0.003 0.000 0.746 359 L CB -1.100 40.957 42.059 -0.003 0.000 0.890 359 L HN 0.386 nan 8.230 nan 0.000 0.432 360 N N -0.020 118.679 118.700 -0.003 0.000 2.184 360 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 360 N C 1.963 177.472 175.510 -0.002 0.000 1.011 360 N CA 1.663 54.711 53.050 -0.002 0.000 0.867 360 N CB -0.060 38.426 38.487 -0.002 0.000 0.993 360 N HN 0.230 nan 8.380 nan 0.000 0.433 361 S N 0.370 116.069 115.700 -0.002 0.000 2.458 361 S HA 0.205 4.673 4.470 -0.002 0.000 0.223 361 S C 1.914 176.513 174.600 -0.002 0.000 1.019 361 S CA -0.089 58.110 58.200 -0.002 0.000 0.937 361 S CB 0.300 63.499 63.200 -0.002 0.000 0.788 361 S HN 0.237 nan 8.310 nan 0.000 0.511 362 L N 0.758 121.979 121.223 -0.002 0.000 2.456 362 L HA 0.139 4.478 4.340 -0.002 0.000 0.224 362 L C 0.445 177.313 176.870 -0.002 0.000 1.148 362 L CA 0.743 55.581 54.840 -0.002 0.000 0.825 362 L CB -0.086 41.972 42.059 -0.002 0.000 0.937 362 L HN 0.215 nan 8.230 nan 0.000 0.450 363 L N 0.000 121.222 121.223 -0.002 0.000 2.949 363 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 363 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 363 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502