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 3h7x_1_A DATA FIRST_RESID 301 DATA SEQUENCE SSHTLKTANS YTDVTVSNST KKAIRESNQY TDHKFHQLDN RLDKLDTRVD DATA SEQUENCE KGLASSA 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 301 S HA 0.000 nan 4.470 nan 0.000 0.327 301 S C 0.000 174.599 174.600 -0.001 0.000 1.055 301 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 301 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 302 S N 2.378 118.079 115.700 0.000 0.000 4.059 302 S HA -0.377 4.092 4.470 -0.002 0.000 0.624 302 S C 1.318 175.919 174.600 0.002 0.000 2.019 302 S CA 2.378 60.579 58.200 0.001 0.000 4.197 302 S CB -2.812 60.389 63.200 0.001 0.000 0.215 302 S HN 2.409 nan 8.310 nan 0.000 0.609 303 H N 1.257 120.328 119.070 0.003 0.000 2.557 303 H HA 0.201 4.756 4.556 -0.002 0.000 0.287 303 H C 2.100 177.431 175.328 0.004 0.000 1.043 303 H CA 2.171 58.222 56.048 0.004 0.000 1.226 303 H CB -1.486 28.278 29.762 0.003 0.000 1.361 303 H HN 1.250 nan 8.280 nan 0.000 0.592 304 T N -0.055 114.501 114.554 0.003 0.000 3.473 304 T HA 0.265 4.613 4.350 -0.002 0.000 0.247 304 T C 1.747 176.452 174.700 0.007 0.000 1.010 304 T CA 0.244 62.346 62.100 0.003 0.000 0.940 304 T CB -0.440 68.428 68.868 -0.000 0.000 1.068 304 T HN 0.512 nan 8.240 nan 0.000 0.604 305 L N 0.217 121.446 121.223 0.010 0.000 2.131 305 L HA -0.030 4.309 4.340 -0.002 0.000 0.210 305 L C 2.777 179.660 176.870 0.021 0.000 1.092 305 L CA 1.289 56.138 54.840 0.015 0.000 0.759 305 L CB -0.458 41.609 42.059 0.012 0.000 0.903 305 L HN 0.229 nan 8.230 nan 0.000 0.435 306 K N -0.653 119.758 120.400 0.018 0.000 2.103 306 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 306 K C 2.077 178.696 176.600 0.030 0.000 1.048 306 K CA 1.860 58.159 56.287 0.021 0.000 0.930 306 K CB -0.220 32.289 32.500 0.015 0.000 0.716 306 K HN 0.315 nan 8.250 nan 0.000 0.444 307 T N 0.522 115.092 114.554 0.027 0.000 2.896 307 T HA -0.026 4.323 4.350 -0.002 0.000 0.263 307 T C 1.855 176.593 174.700 0.062 0.000 1.050 307 T CA 1.041 63.162 62.100 0.035 0.000 1.140 307 T CB -0.033 68.842 68.868 0.012 0.000 0.877 307 T HN 0.284 nan 8.240 nan 0.000 0.457 308 A N 2.374 125.226 122.820 0.052 0.000 1.873 308 A HA -0.116 4.202 4.320 -0.002 0.000 0.215 308 A C 2.205 179.858 177.584 0.115 0.000 1.186 308 A CA 1.478 53.565 52.037 0.083 0.000 0.616 308 A CB -0.682 18.348 19.000 0.051 0.000 0.823 308 A HN 0.352 nan 8.150 nan 0.000 0.442 309 N N 0.036 118.777 118.700 0.069 0.000 2.205 309 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 309 N C 1.930 177.471 175.510 0.052 0.000 1.015 309 N CA 1.619 54.700 53.050 0.052 0.000 0.862 309 N CB -0.353 38.153 38.487 0.032 0.000 0.986 309 N HN 0.524 nan 8.380 nan 0.000 0.429 310 S N -0.995 114.746 115.700 0.068 0.000 2.470 310 S HA -0.066 4.403 4.470 -0.002 0.000 0.225 310 S C 1.882 176.534 174.600 0.086 0.000 1.006 310 S CA 0.076 58.312 58.200 0.060 0.000 0.934 310 S CB -0.264 62.969 63.200 0.055 0.000 0.778 310 S HN 0.419 nan 8.310 nan 0.000 0.517 311 Y N 2.325 122.624 120.300 -0.002 0.000 2.184 311 Y HA 0.033 4.582 4.550 -0.001 0.000 0.290 311 Y C 2.444 178.342 175.900 -0.002 0.000 1.129 311 Y CA 2.030 60.129 58.100 -0.002 0.000 1.144 311 Y CB -0.999 37.460 38.460 -0.002 0.000 0.995 311 Y HN 0.236 nan 8.280 nan 0.000 0.513 312 T N 0.748 115.295 114.554 -0.011 0.000 2.624 312 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 312 T C 1.330 175.959 174.700 -0.120 0.000 1.041 312 T CA 1.995 64.040 62.100 -0.090 0.000 1.159 312 T CB -0.484 68.385 68.868 0.002 0.000 0.863 312 T HN 0.399 nan 8.240 nan 0.000 0.434 313 D N 0.219 120.579 120.400 -0.067 0.000 2.182 313 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 313 D C 2.104 178.355 176.300 -0.083 0.000 0.986 313 D CA 0.473 54.438 54.000 -0.059 0.000 0.847 313 D CB -0.441 40.343 40.800 -0.028 0.000 0.942 313 D HN 0.208 nan 8.370 nan 0.000 0.467 314 V N 0.367 120.210 119.914 -0.118 0.000 2.446 314 V HA -0.140 3.979 4.120 -0.002 0.000 0.244 314 V C 2.233 178.231 176.094 -0.160 0.000 1.039 314 V CA 1.669 63.902 62.300 -0.113 0.000 1.045 314 V CB -0.167 31.599 31.823 -0.095 0.000 0.681 314 V HN 0.204 nan 8.190 nan 0.000 0.459 315 T N -0.632 113.753 114.554 -0.282 0.000 2.857 315 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 315 T C 1.872 176.472 174.700 -0.166 0.000 1.048 315 T CA 1.418 63.346 62.100 -0.287 0.000 1.139 315 T CB 0.021 68.577 68.868 -0.519 0.000 0.874 315 T HN 0.255 nan 8.240 nan 0.000 0.455 316 V N 1.456 121.285 119.914 -0.142 0.000 2.358 316 V HA -0.141 3.978 4.120 -0.002 0.000 0.246 316 V C 2.750 178.804 176.094 -0.068 0.000 1.047 316 V CA 1.899 64.147 62.300 -0.088 0.000 1.035 316 V CB -0.656 31.127 31.823 -0.068 0.000 0.658 316 V HN 0.521 nan 8.190 nan 0.000 0.452 317 S N 0.486 116.146 115.700 -0.067 0.000 2.382 317 S HA -0.213 4.255 4.470 -0.002 0.000 0.228 317 S C 1.831 176.405 174.600 -0.045 0.000 1.027 317 S CA 1.896 60.068 58.200 -0.048 0.000 0.991 317 S CB -0.410 62.766 63.200 -0.042 0.000 0.823 317 S HN 0.647 nan 8.310 nan 0.000 0.469 318 N N 0.861 119.527 118.700 -0.056 0.000 2.354 318 N HA 0.039 4.778 4.740 -0.002 0.000 0.179 318 N C 1.839 177.325 175.510 -0.040 0.000 1.021 318 N CA 1.111 54.134 53.050 -0.044 0.000 0.887 318 N CB -0.695 37.763 38.487 -0.049 0.000 0.974 318 N HN 0.484 nan 8.380 nan 0.000 0.437 319 S N -0.391 115.281 115.700 -0.047 0.000 2.402 319 S HA -0.049 4.420 4.470 -0.002 0.000 0.229 319 S C 1.709 176.291 174.600 -0.031 0.000 1.021 319 S CA 1.408 59.584 58.200 -0.040 0.000 0.974 319 S CB -0.217 62.955 63.200 -0.046 0.000 0.800 319 S HN 0.280 nan 8.310 nan 0.000 0.484 320 T N 1.969 116.505 114.554 -0.030 0.000 2.851 320 T HA 0.078 4.427 4.350 -0.002 0.000 0.262 320 T C 1.795 176.483 174.700 -0.019 0.000 1.043 320 T CA 0.866 62.952 62.100 -0.023 0.000 1.140 320 T CB -0.134 68.720 68.868 -0.022 0.000 0.872 320 T HN 0.431 nan 8.240 nan 0.000 0.446 321 K N 1.362 121.750 120.400 -0.019 0.000 2.032 321 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 321 K C 2.366 178.958 176.600 -0.014 0.000 1.048 321 K CA 1.239 57.517 56.287 -0.015 0.000 0.927 321 K CB -0.173 32.318 32.500 -0.016 0.000 0.712 321 K HN 0.278 nan 8.250 nan 0.000 0.441 322 K N 1.105 121.496 120.400 -0.016 0.000 2.097 322 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 322 K C 2.102 178.694 176.600 -0.013 0.000 1.049 322 K CA 1.263 57.541 56.287 -0.014 0.000 0.933 322 K CB -0.092 32.398 32.500 -0.017 0.000 0.717 322 K HN 0.114 nan 8.250 nan 0.000 0.442 323 A N 1.027 123.838 122.820 -0.015 0.000 1.969 323 A HA -0.046 4.272 4.320 -0.002 0.000 0.218 323 A C 2.024 179.603 177.584 -0.009 0.000 1.169 323 A CA 1.125 53.152 52.037 -0.016 0.000 0.635 323 A CB -0.351 18.638 19.000 -0.019 0.000 0.810 323 A HN 0.360 nan 8.150 nan 0.000 0.445 324 I N -1.112 119.454 120.570 -0.006 0.000 2.400 324 I HA -0.139 4.029 4.170 -0.002 0.000 0.248 324 I C 2.497 178.617 176.117 0.005 0.000 1.109 324 I CA 0.425 61.725 61.300 -0.000 0.000 1.425 324 I CB -0.213 37.785 38.000 -0.003 0.000 1.094 324 I HN 0.192 nan 8.210 nan 0.000 0.425 325 R N 1.112 121.613 120.500 0.002 0.000 2.091 325 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 325 R C 1.887 178.195 176.300 0.015 0.000 1.136 325 R CA 1.401 57.504 56.100 0.005 0.000 0.959 325 R CB -0.825 29.475 30.300 -0.001 0.000 0.856 325 R HN 0.505 nan 8.270 nan 0.000 0.437 326 E N 0.294 120.501 120.200 0.012 0.000 2.152 326 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 326 E C 2.037 178.666 176.600 0.047 0.000 0.983 326 E CA 0.824 57.236 56.400 0.021 0.000 0.818 326 E CB 0.081 29.781 29.700 0.001 0.000 0.758 326 E HN 0.203 nan 8.360 nan 0.000 0.467 327 S N 1.251 116.973 115.700 0.036 0.000 2.355 327 S HA -0.099 4.369 4.470 -0.002 0.000 0.222 327 S C 1.700 176.368 174.600 0.114 0.000 1.031 327 S CA 0.866 59.102 58.200 0.059 0.000 0.993 327 S CB -0.179 63.038 63.200 0.027 0.000 0.859 327 S HN 0.213 nan 8.310 nan 0.000 0.453 328 N N 1.587 120.329 118.700 0.069 0.000 2.149 328 N HA -0.136 4.602 4.740 -0.002 0.000 0.188 328 N C 1.733 177.283 175.510 0.067 0.000 1.019 328 N CA 0.964 54.045 53.050 0.053 0.000 0.857 328 N CB -0.480 38.017 38.487 0.016 0.000 0.997 328 N HN 0.527 nan 8.380 nan 0.000 0.426 329 Q N -0.645 119.200 119.800 0.075 0.000 2.084 329 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 329 Q C 1.842 177.928 176.000 0.144 0.000 0.978 329 Q CA 1.261 57.112 55.803 0.080 0.000 0.844 329 Q CB -0.214 28.558 28.738 0.057 0.000 0.898 329 Q HN 0.519 nan 8.270 nan 0.000 0.426 330 Y N 0.685 121.016 120.300 0.052 0.000 2.293 330 Y HA -0.150 4.400 4.550 0.001 0.000 0.291 330 Y C 2.104 178.084 175.900 0.133 0.000 1.137 330 Y CA 1.886 60.045 58.100 0.098 0.000 1.202 330 Y CB -0.222 38.278 38.460 0.067 0.000 0.990 330 Y HN 0.089 nan 8.280 nan 0.000 0.537 331 T N 0.059 114.727 114.554 0.190 0.000 2.737 331 T HA -0.145 4.204 4.350 -0.002 0.000 0.265 331 T C 1.305 176.040 174.700 0.059 0.000 1.038 331 T CA 1.596 63.756 62.100 0.101 0.000 1.144 331 T CB -0.267 68.664 68.868 0.106 0.000 0.866 331 T HN 0.338 nan 8.240 nan 0.000 0.434 332 D N 0.050 120.480 120.400 0.050 0.000 2.097 332 D HA -0.091 4.547 4.640 -0.002 0.000 0.195 332 D C 1.859 178.262 176.300 0.171 0.000 0.989 332 D CA 1.193 55.219 54.000 0.043 0.000 0.827 332 D CB -0.648 40.159 40.800 0.012 0.000 0.966 332 D HN 0.435 nan 8.370 nan 0.000 0.456 333 H N 1.547 120.617 119.070 0.000 0.000 2.292 333 H HA -0.154 4.400 4.556 -0.003 0.000 0.292 333 H C 1.761 177.075 175.328 -0.023 0.000 1.100 333 H CA 2.213 58.230 56.048 -0.052 0.000 1.238 333 H CB 0.184 29.869 29.762 -0.127 0.000 1.355 333 H HN -0.120 nan 8.280 nan 0.000 0.484 334 K N -0.245 119.952 120.400 -0.339 0.000 2.097 334 K HA -0.127 4.191 4.320 -0.002 0.000 0.205 334 K C 2.354 178.913 176.600 -0.067 0.000 1.050 334 K CA 1.148 57.239 56.287 -0.328 0.000 0.938 334 K CB -0.886 31.431 32.500 -0.306 0.000 0.718 334 K HN 0.376 nan 8.250 nan 0.000 0.442 335 F N 1.699 121.586 119.950 -0.105 0.000 2.120 335 F HA -0.296 4.230 4.527 -0.003 0.000 0.300 335 F C 2.479 178.251 175.800 -0.047 0.000 1.095 335 F CA 1.698 59.665 58.000 -0.055 0.000 1.249 335 F CB -0.116 38.874 39.000 -0.016 0.000 0.995 335 F HN 0.222 nan 8.300 nan 0.000 0.480 336 H N 0.259 119.441 119.070 0.187 0.000 2.326 336 H HA -0.142 4.412 4.556 -0.003 0.000 0.301 336 H C 2.202 177.496 175.328 -0.057 0.000 1.081 336 H CA 2.195 58.305 56.048 0.103 0.000 1.334 336 H CB -0.220 29.585 29.762 0.071 0.000 1.385 336 H HN 0.457 nan 8.280 nan 0.000 0.504 337 Q N 0.176 119.993 119.800 0.028 0.000 2.061 337 Q HA -0.143 4.195 4.340 -0.002 0.000 0.204 337 Q C 2.722 178.670 176.000 -0.087 0.000 0.984 337 Q CA 1.353 57.123 55.803 -0.055 0.000 0.846 337 Q CB -0.054 28.604 28.738 -0.134 0.000 0.902 337 Q HN 0.402 nan 8.270 nan 0.000 0.421 338 L N 0.505 121.649 121.223 -0.131 0.000 2.079 338 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 338 L C 2.001 178.734 176.870 -0.228 0.000 1.081 338 L CA 0.999 55.733 54.840 -0.177 0.000 0.752 338 L CB -0.360 41.572 42.059 -0.212 0.000 0.896 338 L HN 0.218 nan 8.230 nan 0.000 0.433 339 D N -0.099 120.118 120.400 -0.306 0.000 2.097 339 D HA -0.170 4.469 4.640 -0.002 0.000 0.195 339 D C 1.991 178.187 176.300 -0.175 0.000 0.989 339 D CA 1.037 54.852 54.000 -0.308 0.000 0.827 339 D CB -0.040 40.553 40.800 -0.346 0.000 0.966 339 D HN 0.158 nan 8.370 nan 0.000 0.456 340 N N 0.154 118.782 118.700 -0.119 0.000 2.084 340 N HA -0.094 4.644 4.740 -0.002 0.000 0.190 340 N C 1.837 177.309 175.510 -0.063 0.000 1.030 340 N CA 0.661 53.673 53.050 -0.062 0.000 0.849 340 N CB -0.181 38.301 38.487 -0.009 0.000 1.012 340 N HN 0.172 nan 8.380 nan 0.000 0.423 341 R N 0.420 120.877 120.500 -0.071 0.000 2.081 341 R HA -0.001 4.337 4.340 -0.002 0.000 0.235 341 R C 2.220 178.479 176.300 -0.068 0.000 1.131 341 R CA 0.728 56.791 56.100 -0.063 0.000 0.960 341 R CB -0.389 29.873 30.300 -0.063 0.000 0.856 341 R HN 0.241 nan 8.270 nan 0.000 0.436 342 L N 0.649 121.816 121.223 -0.093 0.000 2.046 342 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 342 L C 1.779 178.606 176.870 -0.072 0.000 1.077 342 L CA 1.268 56.054 54.840 -0.089 0.000 0.747 342 L CB -0.478 41.509 42.059 -0.119 0.000 0.896 342 L HN 0.214 nan 8.230 nan 0.000 0.432 343 D N 0.278 120.634 120.400 -0.074 0.000 2.133 343 D HA -0.218 4.420 4.640 -0.002 0.000 0.195 343 D C 2.111 178.387 176.300 -0.039 0.000 0.997 343 D CA 1.475 55.443 54.000 -0.054 0.000 0.840 343 D CB 0.004 40.773 40.800 -0.051 0.000 0.947 343 D HN 0.321 nan 8.370 nan 0.000 0.452 344 K N -0.124 120.254 120.400 -0.037 0.000 2.314 344 K HA 0.116 4.434 4.320 -0.002 0.000 0.198 344 K C 2.121 178.704 176.600 -0.028 0.000 1.045 344 K CA -0.093 56.178 56.287 -0.028 0.000 0.988 344 K CB 0.315 32.801 32.500 -0.024 0.000 0.783 344 K HN 0.097 nan 8.250 nan 0.000 0.484 345 L N 1.264 122.466 121.223 -0.034 0.000 2.131 345 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 345 L C 2.315 179.167 176.870 -0.029 0.000 1.087 345 L CA 1.817 56.638 54.840 -0.031 0.000 0.767 345 L CB -0.600 41.437 42.059 -0.036 0.000 0.917 345 L HN 0.319 nan 8.230 nan 0.000 0.441 346 D N -1.640 118.740 120.400 -0.033 0.000 2.123 346 D HA -0.272 4.366 4.640 -0.002 0.000 0.196 346 D C 2.026 178.313 176.300 -0.023 0.000 0.992 346 D CA 1.951 55.934 54.000 -0.029 0.000 0.833 346 D CB -0.937 39.843 40.800 -0.034 0.000 0.954 346 D HN 0.375 nan 8.370 nan 0.000 0.455 347 T N -1.446 113.095 114.554 -0.022 0.000 2.732 347 T HA -0.081 4.267 4.350 -0.002 0.000 0.261 347 T C 2.296 176.987 174.700 -0.015 0.000 1.040 347 T CA 1.280 63.370 62.100 -0.017 0.000 1.145 347 T CB -0.250 68.609 68.868 -0.016 0.000 0.866 347 T HN 0.366 nan 8.240 nan 0.000 0.427 348 R N 0.038 120.528 120.500 -0.016 0.000 2.143 348 R HA -0.143 4.195 4.340 -0.002 0.000 0.239 348 R C 2.392 178.684 176.300 -0.013 0.000 1.126 348 R CA 2.099 58.191 56.100 -0.014 0.000 0.927 348 R CB -0.977 29.314 30.300 -0.015 0.000 0.860 348 R HN 0.266 nan 8.270 nan 0.000 0.433 349 V N 1.525 121.430 119.914 -0.015 0.000 2.324 349 V HA -0.288 3.831 4.120 -0.002 0.000 0.250 349 V C 1.722 177.808 176.094 -0.012 0.000 1.060 349 V CA 2.075 64.367 62.300 -0.014 0.000 1.042 349 V CB -0.488 31.325 31.823 -0.016 0.000 0.650 349 V HN 0.394 nan 8.190 nan 0.000 0.450 350 D N -0.292 120.100 120.400 -0.013 0.000 2.144 350 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 350 D C 2.197 178.491 176.300 -0.009 0.000 0.984 350 D CA 1.263 55.257 54.000 -0.011 0.000 0.834 350 D CB -0.041 40.752 40.800 -0.011 0.000 0.955 350 D HN 0.495 nan 8.370 nan 0.000 0.465 351 K N 0.381 120.776 120.400 -0.009 0.000 1.995 351 K HA 0.029 4.348 4.320 -0.002 0.000 0.207 351 K C 2.144 178.740 176.600 -0.007 0.000 1.041 351 K CA 0.939 57.221 56.287 -0.008 0.000 0.942 351 K CB -0.460 32.035 32.500 -0.007 0.000 0.731 351 K HN 0.007 nan 8.250 nan 0.000 0.439 352 G N 1.032 109.827 108.800 -0.008 0.000 2.663 352 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.212 352 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.212 352 G C 1.116 176.011 174.900 -0.007 0.000 1.142 352 G CA 0.703 45.798 45.100 -0.008 0.000 0.762 352 G HN 0.109 nan 8.290 nan 0.000 0.551 353 L N -0.765 120.454 121.223 -0.007 0.000 2.614 353 L HA 0.545 4.883 4.340 -0.002 0.000 0.185 353 L C 2.804 179.670 176.870 -0.006 0.000 1.098 353 L CA 1.191 56.026 54.840 -0.007 0.000 0.852 353 L CB -0.411 41.643 42.059 -0.008 0.000 1.213 353 L HN 0.033 nan 8.230 nan 0.000 0.491 354 A N -0.808 122.008 122.820 -0.006 0.000 2.076 354 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 354 A C 2.193 179.774 177.584 -0.005 0.000 1.160 354 A CA 1.813 53.847 52.037 -0.005 0.000 0.653 354 A CB -0.841 18.156 19.000 -0.005 0.000 0.801 354 A HN 0.512 nan 8.150 nan 0.000 0.455 355 S N 0.100 115.797 115.700 -0.005 0.000 2.440 355 S HA -0.112 4.356 4.470 -0.002 0.000 0.238 355 S C 1.648 176.246 174.600 -0.004 0.000 1.010 355 S CA 0.795 58.993 58.200 -0.004 0.000 0.972 355 S CB -0.367 62.831 63.200 -0.004 0.000 0.774 355 S HN 0.723 nan 8.310 nan 0.000 0.501 356 S N 1.469 117.167 115.700 -0.004 0.000 4.136 356 S HA -0.352 4.116 4.470 -0.002 0.000 0.538 356 S C 1.137 175.736 174.600 -0.003 0.000 0.962 356 S CA 1.312 59.510 58.200 -0.003 0.000 3.423 356 S CB -1.556 61.642 63.200 -0.003 0.000 2.319 356 S HN 0.935 nan 8.310 nan 0.000 0.464 357 A N 0.000 122.818 122.820 -0.003 0.000 2.254 357 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 357 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 357 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486