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 3cve_1_A DATA FIRST_RESID 285 DATA SEQUENCE HNSHXKLQEV EIRNKDLEGQ LSEXEQRLEK SQSEQDAFRS NLKTLLEILD DATA SEQUENCE GKIFELTELR DNLAKLLE 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 285 H HA 0.000 nan 4.556 nan 0.000 0.296 285 H C 0.000 175.366 175.328 0.063 0.000 0.993 285 H CA 0.000 56.063 56.048 0.026 0.000 1.023 285 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 286 N N 0.664 119.275 118.700 -0.148 0.000 2.069 286 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 286 N C 1.553 176.991 175.510 -0.120 0.000 1.031 286 N CA 2.399 55.337 53.050 -0.187 0.000 0.852 286 N CB -0.208 38.247 38.487 -0.054 0.000 1.018 286 N HN 0.376 nan 8.380 nan 0.000 0.423 287 S N -0.321 115.355 115.700 -0.040 0.000 2.383 287 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 287 S C 0.976 175.568 174.600 -0.013 0.000 1.030 287 S CA 0.611 58.800 58.200 -0.018 0.000 1.002 287 S CB -0.624 62.580 63.200 0.008 0.000 0.829 287 S HN 0.525 nan 8.310 nan 0.000 0.467 291 L N 2.603 123.776 121.223 -0.083 0.000 2.013 291 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 291 L C 1.931 178.744 176.870 -0.095 0.000 1.073 291 L CA 2.236 57.016 54.840 -0.100 0.000 0.753 291 L CB -0.594 41.373 42.059 -0.154 0.000 0.890 291 L HN 0.426 nan 8.230 nan 0.000 0.432 292 Q N -0.808 118.929 119.800 -0.106 0.000 2.084 292 Q HA -0.282 4.058 4.340 -0.000 0.000 0.202 292 Q C 2.213 178.193 176.000 -0.034 0.000 0.978 292 Q CA 1.951 57.715 55.803 -0.065 0.000 0.844 292 Q CB -0.177 28.546 28.738 -0.026 0.000 0.898 292 Q HN 0.685 nan 8.270 nan 0.000 0.426 293 E N -0.017 120.166 120.200 -0.029 0.000 2.058 293 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 293 E C 1.929 178.516 176.600 -0.021 0.000 0.997 293 E CA 1.487 57.875 56.400 -0.019 0.000 0.801 293 E CB 0.164 29.852 29.700 -0.020 0.000 0.746 293 E HN 0.129 nan 8.360 nan 0.000 0.450 294 V N 1.007 120.904 119.914 -0.028 0.000 2.358 294 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 294 V C 2.080 178.160 176.094 -0.024 0.000 1.047 294 V CA 2.031 64.316 62.300 -0.025 0.000 1.035 294 V CB -0.589 31.217 31.823 -0.027 0.000 0.658 294 V HN 0.274 nan 8.190 nan 0.000 0.452 295 E N 0.267 120.449 120.200 -0.031 0.000 2.058 295 E HA -0.231 4.118 4.350 -0.000 0.000 0.194 295 E C 2.174 178.763 176.600 -0.018 0.000 0.997 295 E CA 1.810 58.193 56.400 -0.027 0.000 0.801 295 E CB -0.283 29.396 29.700 -0.035 0.000 0.746 295 E HN 0.552 nan 8.360 nan 0.000 0.450 296 I N 0.679 121.240 120.570 -0.016 0.000 2.127 296 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 296 I C 2.641 178.753 176.117 -0.008 0.000 1.075 296 I CA 1.118 62.413 61.300 -0.009 0.000 1.334 296 I CB -0.215 37.782 38.000 -0.005 0.000 1.040 296 I HN 0.023 nan 8.210 nan 0.000 0.405 297 R N 1.689 122.183 120.500 -0.010 0.000 2.083 297 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 297 R C 1.914 178.209 176.300 -0.008 0.000 1.137 297 R CA 1.873 57.968 56.100 -0.008 0.000 0.951 297 R CB -0.719 29.576 30.300 -0.009 0.000 0.851 297 R HN 0.307 nan 8.270 nan 0.000 0.434 298 N N 0.715 119.409 118.700 -0.010 0.000 2.104 298 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 298 N C 1.418 176.923 175.510 -0.008 0.000 1.024 298 N CA 1.586 54.630 53.050 -0.010 0.000 0.853 298 N CB -0.292 38.187 38.487 -0.012 0.000 1.008 298 N HN 0.376 nan 8.380 nan 0.000 0.424 299 K N 0.681 121.076 120.400 -0.008 0.000 2.057 299 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 299 K C 1.414 178.011 176.600 -0.005 0.000 1.050 299 K CA 1.344 57.627 56.287 -0.006 0.000 0.935 299 K CB -0.118 32.379 32.500 -0.006 0.000 0.715 299 K HN -0.028 nan 8.250 nan 0.000 0.439 300 D N 0.963 121.360 120.400 -0.004 0.000 2.104 300 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 300 D C 2.042 178.340 176.300 -0.003 0.000 0.994 300 D CA 1.099 55.097 54.000 -0.003 0.000 0.830 300 D CB -0.102 40.696 40.800 -0.003 0.000 0.959 300 D HN 0.246 nan 8.370 nan 0.000 0.452 301 L N 0.275 121.496 121.223 -0.004 0.000 2.083 301 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 301 L C 2.480 179.348 176.870 -0.004 0.000 1.083 301 L CA 1.117 55.955 54.840 -0.004 0.000 0.752 301 L CB -0.332 41.725 42.059 -0.005 0.000 0.899 301 L HN 0.070 nan 8.230 nan 0.000 0.433 302 E N -0.187 120.011 120.200 -0.004 0.000 2.110 302 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 302 E C 2.217 178.816 176.600 -0.003 0.000 0.988 302 E CA 1.010 57.408 56.400 -0.004 0.000 0.804 302 E CB -0.270 29.427 29.700 -0.004 0.000 0.745 302 E HN 0.557 nan 8.360 nan 0.000 0.458 303 G N 0.930 109.728 108.800 -0.003 0.000 2.404 303 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 303 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 303 G C 1.417 176.315 174.900 -0.002 0.000 1.174 303 G CA 0.497 45.596 45.100 -0.002 0.000 0.780 303 G HN 0.176 nan 8.290 nan 0.000 0.537 304 Q N -0.299 119.500 119.800 -0.002 0.000 2.124 304 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 304 Q C 2.666 178.665 176.000 -0.002 0.000 0.977 304 Q CA 0.786 56.588 55.803 -0.002 0.000 0.850 304 Q CB -0.214 28.522 28.738 -0.002 0.000 0.901 304 Q HN 0.440 nan 8.270 nan 0.000 0.429 305 L N -0.151 121.071 121.223 -0.002 0.000 2.027 305 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 305 L C 2.675 179.544 176.870 -0.001 0.000 1.074 305 L CA 1.107 55.946 54.840 -0.002 0.000 0.745 305 L CB -0.609 41.449 42.059 -0.002 0.000 0.898 305 L HN 0.218 nan 8.230 nan 0.000 0.433 306 S N -0.336 115.363 115.700 -0.002 0.000 2.365 306 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 306 S C 1.121 175.721 174.600 -0.001 0.000 1.039 306 S CA 1.126 59.325 58.200 -0.001 0.000 1.033 306 S CB -0.217 62.982 63.200 -0.002 0.000 0.887 306 S HN 0.445 nan 8.310 nan 0.000 0.447 310 Q N 1.246 121.046 119.800 0.000 0.000 2.079 310 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 310 Q C 2.150 178.149 176.000 -0.000 0.000 0.974 310 Q CA 1.575 57.378 55.803 -0.000 0.000 0.840 310 Q CB -0.013 28.724 28.738 -0.001 0.000 0.898 310 Q HN 0.064 nan 8.270 nan 0.000 0.430 311 R N 0.539 121.039 120.500 -0.001 0.000 2.073 311 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 311 R C 2.209 178.509 176.300 0.000 0.000 1.134 311 R CA 1.163 57.262 56.100 -0.002 0.000 0.952 311 R CB -0.315 29.984 30.300 -0.002 0.000 0.850 311 R HN 0.206 nan 8.270 nan 0.000 0.433 312 L N 1.287 122.511 121.223 0.002 0.000 2.046 312 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 312 L C 2.130 179.004 176.870 0.005 0.000 1.077 312 L CA 2.100 56.942 54.840 0.004 0.000 0.747 312 L CB -0.536 41.525 42.059 0.004 0.000 0.896 312 L HN 0.309 nan 8.230 nan 0.000 0.432 313 E N -0.858 119.345 120.200 0.004 0.000 2.072 313 E HA -0.280 4.070 4.350 -0.000 0.000 0.191 313 E C 2.136 178.740 176.600 0.007 0.000 0.985 313 E CA 1.106 57.509 56.400 0.006 0.000 0.801 313 E CB -0.035 29.667 29.700 0.004 0.000 0.750 313 E HN 0.257 nan 8.360 nan 0.000 0.452 314 K N 0.409 120.812 120.400 0.004 0.000 2.057 314 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 314 K C 2.125 178.727 176.600 0.004 0.000 1.050 314 K CA 1.691 57.980 56.287 0.003 0.000 0.935 314 K CB -0.793 31.706 32.500 -0.001 0.000 0.715 314 K HN 0.066 nan 8.250 nan 0.000 0.439 315 S N 0.070 115.772 115.700 0.003 0.000 2.359 315 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 315 S C 1.954 176.564 174.600 0.017 0.000 1.035 315 S CA 1.595 59.798 58.200 0.005 0.000 1.018 315 S CB -0.237 62.966 63.200 0.004 0.000 0.876 315 S HN 0.506 nan 8.310 nan 0.000 0.448 316 Q N 0.156 119.967 119.800 0.018 0.000 2.123 316 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 316 Q C 2.478 178.496 176.000 0.031 0.000 0.966 316 Q CA 1.429 57.248 55.803 0.026 0.000 0.845 316 Q CB -0.328 28.421 28.738 0.020 0.000 0.907 316 Q HN 0.649 nan 8.270 nan 0.000 0.439 317 S N 0.826 116.540 115.700 0.023 0.000 2.368 317 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 317 S C 1.675 176.297 174.600 0.036 0.000 1.030 317 S CA 1.269 59.484 58.200 0.025 0.000 0.999 317 S CB -0.006 63.204 63.200 0.016 0.000 0.844 317 S HN 0.327 nan 8.310 nan 0.000 0.459 318 E N 0.097 120.316 120.200 0.031 0.000 2.072 318 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 318 E C 2.283 178.933 176.600 0.083 0.000 0.985 318 E CA 1.354 57.775 56.400 0.034 0.000 0.801 318 E CB -0.200 29.499 29.700 -0.001 0.000 0.750 318 E HN 0.537 nan 8.360 nan 0.000 0.452 319 Q N 1.209 121.064 119.800 0.091 0.000 2.084 319 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 319 Q C 1.387 177.478 176.000 0.152 0.000 0.978 319 Q CA 1.803 57.704 55.803 0.164 0.000 0.844 319 Q CB -0.004 28.806 28.738 0.121 0.000 0.898 319 Q HN 0.160 nan 8.270 nan 0.000 0.426 320 D N -0.019 120.433 120.400 0.087 0.000 2.104 320 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 320 D C 1.658 177.998 176.300 0.067 0.000 0.994 320 D CA 1.656 55.691 54.000 0.059 0.000 0.830 320 D CB -0.521 40.301 40.800 0.037 0.000 0.959 320 D HN 0.429 nan 8.370 nan 0.000 0.452 321 A N 0.379 123.250 122.820 0.085 0.000 1.933 321 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 321 A C 2.053 179.726 177.584 0.148 0.000 1.175 321 A CA 0.891 52.981 52.037 0.089 0.000 0.628 321 A CB -0.858 18.187 19.000 0.075 0.000 0.814 321 A HN 0.211 nan 8.150 nan 0.000 0.444 322 F N 0.940 120.890 119.950 -0.000 0.000 2.102 322 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 322 F C 2.319 178.120 175.800 0.000 0.000 1.105 322 F CA 1.682 59.682 58.000 0.000 0.000 1.239 322 F CB -0.517 38.483 39.000 0.000 0.000 0.991 322 F HN 0.145 nan 8.300 nan 0.000 0.474 323 R N -0.371 120.089 120.500 -0.066 0.000 2.096 323 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 323 R C 2.412 178.649 176.300 -0.106 0.000 1.127 323 R CA 1.485 57.479 56.100 -0.176 0.000 0.968 323 R CB -0.664 29.582 30.300 -0.090 0.000 0.861 323 R HN 0.231 nan 8.270 nan 0.000 0.440 324 S N 1.004 116.683 115.700 -0.034 0.000 2.356 324 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 324 S C 1.560 176.147 174.600 -0.022 0.000 1.032 324 S CA 1.209 59.397 58.200 -0.020 0.000 1.005 324 S CB -0.262 62.941 63.200 0.004 0.000 0.867 324 S HN 0.348 nan 8.310 nan 0.000 0.449 325 N N 1.614 120.313 118.700 -0.001 0.000 2.166 325 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 325 N C 1.662 177.152 175.510 -0.033 0.000 1.019 325 N CA 0.888 53.945 53.050 0.011 0.000 0.856 325 N CB -0.530 38.002 38.487 0.075 0.000 0.993 325 N HN 0.356 nan 8.380 nan 0.000 0.426 326 L N 1.155 122.310 121.223 -0.112 0.000 2.093 326 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 326 L C 2.262 179.075 176.870 -0.095 0.000 1.085 326 L CA 1.017 55.768 54.840 -0.148 0.000 0.755 326 L CB -0.256 41.622 42.059 -0.302 0.000 0.904 326 L HN 0.104 nan 8.230 nan 0.000 0.435 327 K N -0.419 119.931 120.400 -0.083 0.000 2.063 327 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 327 K C 2.095 178.673 176.600 -0.036 0.000 1.048 327 K CA 1.924 58.178 56.287 -0.055 0.000 0.928 327 K CB -0.330 32.142 32.500 -0.046 0.000 0.713 327 K HN 0.285 nan 8.250 nan 0.000 0.442 328 T N 2.141 116.678 114.554 -0.029 0.000 2.746 328 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 328 T C 1.818 176.509 174.700 -0.016 0.000 1.039 328 T CA 0.967 63.056 62.100 -0.018 0.000 1.142 328 T CB -0.195 68.667 68.868 -0.009 0.000 0.866 328 T HN 0.179 nan 8.240 nan 0.000 0.444 329 L N 0.743 121.955 121.223 -0.018 0.000 2.042 329 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 329 L C 2.273 179.134 176.870 -0.015 0.000 1.076 329 L CA 1.211 56.043 54.840 -0.013 0.000 0.749 329 L CB -0.338 41.712 42.059 -0.016 0.000 0.893 329 L HN 0.192 nan 8.230 nan 0.000 0.432 330 L N -0.268 120.940 121.223 -0.025 0.000 2.017 330 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 330 L C 2.459 179.322 176.870 -0.013 0.000 1.073 330 L CA 1.778 56.605 54.840 -0.021 0.000 0.745 330 L CB -0.839 41.202 42.059 -0.030 0.000 0.894 330 L HN 0.242 nan 8.230 nan 0.000 0.432 331 E N 0.110 120.300 120.200 -0.016 0.000 2.085 331 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 331 E C 2.334 178.929 176.600 -0.009 0.000 0.994 331 E CA 1.954 58.346 56.400 -0.015 0.000 0.801 331 E CB -0.447 29.241 29.700 -0.019 0.000 0.743 331 E HN 0.622 nan 8.360 nan 0.000 0.453 332 I N 0.515 121.082 120.570 -0.006 0.000 2.202 332 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 332 I C 2.481 178.604 176.117 0.010 0.000 1.091 332 I CA 0.534 61.834 61.300 0.000 0.000 1.368 332 I CB -0.280 37.721 38.000 0.001 0.000 1.058 332 I HN 0.091 nan 8.210 nan 0.000 0.410 333 L N 1.171 122.399 121.223 0.009 0.000 2.021 333 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 333 L C 1.950 178.837 176.870 0.028 0.000 1.074 333 L CA 2.123 56.972 54.840 0.016 0.000 0.760 333 L CB -0.887 41.177 42.059 0.008 0.000 0.889 333 L HN 0.224 nan 8.230 nan 0.000 0.433 334 D N -0.279 120.135 120.400 0.024 0.000 2.133 334 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 334 D C 2.153 178.496 176.300 0.072 0.000 0.997 334 D CA 1.478 55.504 54.000 0.042 0.000 0.840 334 D CB -0.748 40.068 40.800 0.025 0.000 0.947 334 D HN 0.557 nan 8.370 nan 0.000 0.452 335 G N 0.981 109.807 108.800 0.044 0.000 2.418 335 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 335 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 335 G C 1.652 176.621 174.900 0.115 0.000 1.158 335 G CA 0.610 45.742 45.100 0.053 0.000 0.771 335 G HN 0.149 nan 8.290 nan 0.000 0.545 336 K N 0.501 120.947 120.400 0.077 0.000 2.057 336 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 336 K C 2.430 179.076 176.600 0.077 0.000 1.050 336 K CA 0.555 56.884 56.287 0.070 0.000 0.935 336 K CB -0.579 31.946 32.500 0.041 0.000 0.715 336 K HN 0.418 nan 8.250 nan 0.000 0.439 337 I N 0.343 120.959 120.570 0.076 0.000 2.226 337 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 337 I C 2.332 178.498 176.117 0.082 0.000 1.100 337 I CA 1.102 62.439 61.300 0.062 0.000 1.374 337 I CB -0.317 37.715 38.000 0.053 0.000 1.057 337 I HN -0.038 nan 8.210 nan 0.000 0.413 338 F N 1.940 121.888 119.950 -0.003 0.000 2.134 338 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 338 F C 2.397 178.196 175.800 -0.002 0.000 1.097 338 F CA 1.825 59.824 58.000 -0.003 0.000 1.264 338 F CB -0.116 38.883 39.000 -0.003 0.000 1.001 338 F HN 0.026 nan 8.300 nan 0.000 0.479 339 E N 0.407 120.737 120.200 0.216 0.000 2.152 339 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 339 E C 2.276 178.873 176.600 -0.005 0.000 0.983 339 E CA 1.198 57.670 56.400 0.119 0.000 0.818 339 E CB -0.257 29.524 29.700 0.136 0.000 0.758 339 E HN 0.460 nan 8.360 nan 0.000 0.467 340 L N 0.733 121.951 121.223 -0.007 0.000 2.046 340 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 340 L C 2.456 179.279 176.870 -0.079 0.000 1.077 340 L CA 1.255 56.076 54.840 -0.033 0.000 0.747 340 L CB -0.449 41.601 42.059 -0.015 0.000 0.896 340 L HN 0.188 nan 8.230 nan 0.000 0.432 341 T N -1.039 113.432 114.554 -0.138 0.000 2.746 341 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 341 T C 1.715 176.283 174.700 -0.220 0.000 1.039 341 T CA 1.269 63.253 62.100 -0.192 0.000 1.142 341 T CB -0.147 68.561 68.868 -0.265 0.000 0.866 341 T HN 0.385 nan 8.240 nan 0.000 0.444 342 E N 0.631 120.660 120.200 -0.286 0.000 2.077 342 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 342 E C 2.223 178.762 176.600 -0.103 0.000 0.989 342 E CA 0.787 57.063 56.400 -0.207 0.000 0.800 342 E CB -0.285 29.311 29.700 -0.172 0.000 0.746 342 E HN 0.368 nan 8.360 nan 0.000 0.452 343 L N 1.236 122.414 121.223 -0.075 0.000 1.989 343 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 343 L C 2.735 179.577 176.870 -0.046 0.000 1.071 343 L CA 1.395 56.209 54.840 -0.044 0.000 0.749 343 L CB -0.172 41.870 42.059 -0.029 0.000 0.890 343 L HN 0.032 nan 8.230 nan 0.000 0.431 344 R N 0.193 120.659 120.500 -0.057 0.000 2.083 344 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 344 R C 1.801 178.071 176.300 -0.051 0.000 1.137 344 R CA 2.302 58.373 56.100 -0.049 0.000 0.951 344 R CB -0.843 29.424 30.300 -0.054 0.000 0.851 344 R HN 0.489 nan 8.270 nan 0.000 0.434 345 D N 0.398 120.757 120.400 -0.068 0.000 2.144 345 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 345 D C 1.585 177.859 176.300 -0.043 0.000 0.984 345 D CA 0.954 54.918 54.000 -0.061 0.000 0.834 345 D CB -0.375 40.377 40.800 -0.081 0.000 0.955 345 D HN 0.247 nan 8.370 nan 0.000 0.465 346 N N 0.342 119.018 118.700 -0.040 0.000 2.270 346 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 346 N C 1.809 177.306 175.510 -0.021 0.000 1.016 346 N CA 0.183 53.217 53.050 -0.027 0.000 0.870 346 N CB -0.295 38.179 38.487 -0.022 0.000 0.979 346 N HN 0.166 nan 8.380 nan 0.000 0.431 347 L N 1.124 122.333 121.223 -0.023 0.000 2.056 347 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 347 L C 2.024 178.883 176.870 -0.017 0.000 1.078 347 L CA 1.485 56.314 54.840 -0.018 0.000 0.749 347 L CB -1.000 41.048 42.059 -0.018 0.000 0.901 347 L HN 0.103 nan 8.230 nan 0.000 0.433 348 A N -0.584 122.223 122.820 -0.021 0.000 1.933 348 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 348 A C 2.315 179.889 177.584 -0.016 0.000 1.175 348 A CA 1.863 53.889 52.037 -0.019 0.000 0.628 348 A CB -0.513 18.474 19.000 -0.023 0.000 0.814 348 A HN 0.518 nan 8.150 nan 0.000 0.444 349 K N -1.009 119.381 120.400 -0.017 0.000 2.097 349 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 349 K C 1.881 178.474 176.600 -0.011 0.000 1.049 349 K CA 1.302 57.581 56.287 -0.014 0.000 0.933 349 K CB -0.340 32.152 32.500 -0.014 0.000 0.717 349 K HN 0.402 nan 8.250 nan 0.000 0.442 350 L N 1.254 122.471 121.223 -0.011 0.000 2.093 350 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 350 L C 1.740 178.605 176.870 -0.008 0.000 1.085 350 L CA 1.456 56.291 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