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 1czw_1_C DATA FIRST_RESID 301 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 301 T C 0.000 174.686 174.700 -0.023 0.000 0.000 301 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 301 T CB 0.000 68.859 68.868 -0.014 0.000 0.000 302 P HA 0.291 nan 4.420 nan 0.000 0.269 302 P C -0.693 176.580 177.300 -0.044 0.000 1.209 302 P CA -0.197 62.886 63.100 -0.029 0.000 0.776 302 P CB 0.561 32.248 31.700 -0.022 0.000 0.876 303 D N 0.824 121.194 120.400 -0.050 0.000 2.443 303 D HA -0.003 4.637 4.640 0.000 0.000 0.239 303 D C 0.966 177.222 176.300 -0.073 0.000 1.136 303 D CA -0.122 53.837 54.000 -0.069 0.000 0.879 303 D CB 0.604 41.365 40.800 -0.064 0.000 1.195 303 D HN 0.385 nan 8.370 nan 0.000 0.443 304 c N 2.395 120.935 118.600 -0.100 0.000 2.378 304 c HA 0.449 5.019 4.570 0.000 0.000 0.389 304 c C 0.232 174.257 174.090 -0.108 0.000 1.394 304 c CA 0.111 56.380 56.329 -0.101 0.000 2.275 304 c CB 0.496 42.929 42.510 -0.127 0.000 2.567 304 c HN 0.424 nan 8.230 nan 0.000 0.556 305 V N 0.987 120.817 119.914 -0.140 0.000 3.048 305 V HA 0.582 4.702 4.120 0.000 0.000 0.303 305 V C -1.333 174.676 176.094 -0.143 0.000 1.214 305 V CA 0.047 62.268 62.300 -0.130 0.000 0.984 305 V CB 2.244 33.982 31.823 -0.143 0.000 1.054 305 V HN 0.447 nan 8.190 nan 0.000 0.430 306 T N 3.916 118.403 114.554 -0.113 0.000 2.886 306 T HA 0.940 5.290 4.350 0.000 0.000 0.292 306 T C -0.162 174.484 174.700 -0.089 0.000 1.012 306 T CA 0.139 62.175 62.100 -0.106 0.000 0.982 306 T CB 1.375 70.194 68.868 -0.083 0.000 1.018 306 T HN 1.606 nan 8.240 nan 0.000 0.451 307 G N 2.030 110.778 108.800 -0.087 0.000 2.324 307 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 307 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 307 G C -1.941 172.924 174.900 -0.059 0.000 1.297 307 G CA -0.937 44.123 45.100 -0.066 0.000 0.853 307 G HN 0.497 nan 8.290 nan 0.000 0.535 308 K N -0.043 120.333 120.400 -0.041 0.000 2.154 308 K HA 0.524 4.844 4.320 0.000 0.000 0.264 308 K C 0.279 176.855 176.600 -0.039 0.000 1.008 308 K CA -0.543 55.730 56.287 -0.023 0.000 0.937 308 K CB 1.868 34.364 32.500 -0.008 0.000 1.002 308 K HN 0.349 nan 8.250 nan 0.000 0.469 309 V N 4.011 123.912 119.914 -0.020 0.000 2.470 309 V HA -0.030 4.090 4.120 0.000 0.000 0.276 309 V C 1.524 177.593 176.094 -0.040 0.000 1.040 309 V CA 0.145 62.421 62.300 -0.040 0.000 1.008 309 V CB 0.557 32.390 31.823 0.018 0.000 0.990 309 V HN 0.611 nan 8.190 nan 0.000 0.477 310 E N 4.128 124.265 120.200 -0.106 0.000 2.076 310 E HA 0.013 4.363 4.350 0.000 0.000 0.190 310 E C 0.035 176.656 176.600 0.036 0.000 0.979 310 E CA 1.208 57.574 56.400 -0.057 0.000 0.807 310 E CB 0.143 29.784 29.700 -0.099 0.000 0.761 310 E HN 0.866 nan 8.360 nan 0.000 0.454 311 Y N -2.419 117.880 120.300 -0.002 0.000 2.677 311 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 311 Y C -0.603 175.273 175.900 -0.039 0.000 1.196 311 Y CA -1.243 56.852 58.100 -0.009 0.000 1.059 311 Y CB 0.795 39.246 38.460 -0.015 0.000 1.315 311 Y HN -0.166 nan 8.280 nan 0.000 0.455 312 T N -0.541 114.126 114.554 0.189 0.000 2.916 312 T HA 0.713 5.063 4.350 0.000 0.000 0.292 312 T C -1.404 173.253 174.700 -0.071 0.000 1.064 312 T CA -1.036 61.017 62.100 -0.079 0.000 1.011 312 T CB 2.451 71.219 68.868 -0.167 0.000 1.152 312 T HN 0.905 nan 8.240 nan 0.000 0.510 313 K N 0.748 120.929 120.400 -0.364 0.000 2.553 313 K HA 0.360 4.680 4.320 0.000 0.000 0.250 313 K C -2.106 174.375 176.600 -0.198 0.000 0.953 313 K CA -0.825 55.376 56.287 -0.144 0.000 0.800 313 K CB 2.214 34.708 32.500 -0.011 0.000 1.243 313 K HN 0.775 nan 8.250 nan 0.000 0.435 314 Y N 4.213 124.498 120.300 -0.024 0.000 2.350 314 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 314 Y C -0.389 175.559 175.900 0.080 0.000 1.006 314 Y CA -0.166 58.032 58.100 0.164 0.000 1.166 314 Y CB 0.740 39.338 38.460 0.230 0.000 1.168 314 Y HN 0.549 nan 8.280 nan 0.000 0.502 315 N N 4.148 122.746 118.700 -0.170 0.000 2.492 315 N HA 0.022 4.762 4.740 0.000 0.000 0.289 315 N C 0.456 175.931 175.510 -0.060 0.000 1.133 315 N CA -0.234 52.762 53.050 -0.089 0.000 0.961 315 N CB 1.313 39.718 38.487 -0.136 0.000 1.186 315 N HN 0.833 nan 8.380 nan 0.000 0.493 316 D N 0.229 120.637 120.400 0.014 0.000 2.190 316 D HA -0.198 4.442 4.640 0.000 0.000 0.200 316 D C 0.390 176.698 176.300 0.013 0.000 0.992 316 D CA 1.336 55.364 54.000 0.046 0.000 0.854 316 D CB 0.067 40.880 40.800 0.022 0.000 0.936 316 D HN 0.602 nan 8.370 nan 0.000 0.462 317 D N -1.040 119.329 120.400 -0.052 0.000 2.325 317 D HA -0.020 4.620 4.640 0.000 0.000 0.234 317 D C -0.073 176.181 176.300 -0.076 0.000 1.122 317 D CA 0.079 54.046 54.000 -0.055 0.000 0.850 317 D CB -0.310 40.442 40.800 -0.081 0.000 0.921 317 D HN 0.169 nan 8.370 nan 0.000 0.513 318 D N -0.263 120.053 120.400 -0.139 0.000 3.059 318 D HA -0.172 4.468 4.640 0.000 0.000 0.220 318 D C 0.177 176.307 176.300 -0.284 0.000 1.169 318 D CA 1.446 55.286 54.000 -0.266 0.000 0.902 318 D CB -2.075 38.720 40.800 -0.008 0.000 1.116 318 D HN 0.580 nan 8.370 nan 0.000 0.417 319 T N -2.406 112.018 114.554 -0.216 0.000 2.810 319 T HA 0.589 4.939 4.350 0.000 0.000 0.277 319 T C -0.129 174.549 174.700 -0.036 0.000 0.973 319 T CA -0.758 61.306 62.100 -0.060 0.000 0.949 319 T CB 1.866 70.745 68.868 0.018 0.000 1.075 319 T HN 0.053 nan 8.240 nan 0.000 0.537 320 F N 0.227 120.137 119.950 -0.066 0.000 2.557 320 F HA 0.515 5.042 4.527 -0.000 0.000 0.316 320 F C -0.354 175.520 175.800 0.124 0.000 1.141 320 F CA -0.510 57.483 58.000 -0.012 0.000 0.922 320 F CB 2.055 41.066 39.000 0.018 0.000 1.194 320 F HN 0.733 nan 8.300 nan 0.000 0.443 321 T N 5.212 119.682 114.554 -0.140 0.000 2.902 321 T HA 0.634 4.984 4.350 0.000 0.000 0.283 321 T C -1.278 173.346 174.700 -0.128 0.000 1.009 321 T CA -0.502 61.602 62.100 0.006 0.000 1.051 321 T CB 1.690 70.584 68.868 0.044 0.000 0.999 321 T HN 0.472 nan 8.240 nan 0.000 0.474 322 V N 2.835 122.755 119.914 0.011 0.000 2.789 322 V HA 0.650 4.770 4.120 0.000 0.000 0.311 322 V C -1.093 174.871 176.094 -0.216 0.000 1.073 322 V CA -0.911 61.337 62.300 -0.086 0.000 0.921 322 V CB 1.995 33.856 31.823 0.062 0.000 1.009 322 V HN 0.809 nan 8.190 nan 0.000 0.426 323 K N 4.855 124.982 120.400 -0.454 0.000 2.339 323 K HA 0.773 5.093 4.320 0.000 0.000 0.264 323 K C -1.801 174.600 176.600 -0.332 0.000 0.986 323 K CA -0.467 55.519 56.287 -0.502 0.000 0.866 323 K CB 1.724 33.625 32.500 -0.999 0.000 1.103 323 K HN 0.560 nan 8.250 nan 0.000 0.441 324 V N 4.047 123.821 119.914 -0.233 0.000 2.638 324 V HA 0.510 4.630 4.120 0.000 0.000 0.306 324 V C 0.761 176.770 176.094 -0.142 0.000 1.052 324 V CA 0.104 62.297 62.300 -0.179 0.000 0.885 324 V CB 1.007 32.716 31.823 -0.191 0.000 0.999 324 V HN 1.155 nan 8.190 nan 0.000 0.424 325 G N 4.569 113.305 108.800 -0.108 0.000 2.596 325 G HA2 -0.292 3.668 3.960 0.000 0.000 0.304 325 G HA3 -0.292 3.668 3.960 0.000 0.000 0.304 325 G C 0.450 175.308 174.900 -0.070 0.000 1.189 325 G CA 0.697 45.750 45.100 -0.078 0.000 0.986 325 G HN 1.016 nan 8.290 nan 0.000 0.548 326 D N 0.682 121.047 120.400 -0.058 0.000 2.395 326 D HA 0.220 4.860 4.640 0.000 0.000 0.213 326 D C 0.431 176.708 176.300 -0.038 0.000 1.110 326 D CA 0.289 54.267 54.000 -0.037 0.000 0.835 326 D CB 0.313 41.100 40.800 -0.021 0.000 0.965 326 D HN 0.348 nan 8.370 nan 0.000 0.505 327 K N 0.836 121.196 120.400 -0.068 0.000 2.203 327 K HA 0.376 4.697 4.320 0.000 0.000 0.251 327 K C -0.536 176.015 176.600 -0.081 0.000 0.944 327 K CA -0.488 55.762 56.287 -0.061 0.000 0.829 327 K CB 2.530 34.978 32.500 -0.086 0.000 1.125 327 K HN 0.053 nan 8.250 nan 0.000 0.430 328 E N 3.235 123.415 120.200 -0.032 0.000 2.114 328 E HA 0.255 4.605 4.350 0.000 0.000 0.266 328 E C -0.985 175.641 176.600 0.043 0.000 0.896 328 E CA -0.624 55.768 56.400 -0.014 0.000 0.750 328 E CB 0.722 30.453 29.700 0.051 0.000 1.121 328 E HN 0.160 nan 8.360 nan 0.000 0.413 329 L N 3.982 125.238 121.223 0.056 0.000 2.303 329 L HA 0.610 4.950 4.340 0.000 0.000 0.266 329 L C -0.331 176.763 176.870 0.373 0.000 1.011 329 L CA -0.922 54.016 54.840 0.164 0.000 0.818 329 L CB 0.930 43.023 42.059 0.057 0.000 1.326 329 L HN 0.486 nan 8.230 nan 0.000 0.435 330 F N -1.619 118.479 119.950 0.247 0.000 2.603 330 F HA 0.826 5.353 4.527 -0.000 0.000 0.317 330 F C -0.408 175.228 175.800 -0.274 0.000 1.066 330 F CA -0.660 57.388 58.000 0.079 0.000 0.941 330 F CB 2.012 41.013 39.000 0.002 0.000 1.291 330 F HN 0.387 nan 8.300 nan 0.000 0.472 331 T N 0.316 114.649 114.554 -0.367 0.000 2.906 331 T HA 0.345 4.695 4.350 0.000 0.000 0.295 331 T C -0.328 174.312 174.700 -0.100 0.000 1.061 331 T CA -0.501 61.200 62.100 -0.665 0.000 1.000 331 T CB 1.234 69.468 68.868 -1.057 0.000 1.103 331 T HN 0.943 nan 8.240 nan 0.000 0.486 332 N N 1.862 120.498 118.700 -0.106 0.000 2.214 332 N HA 0.120 4.860 4.740 0.000 0.000 0.214 332 N C -0.176 175.305 175.510 -0.048 0.000 1.132 332 N CA -0.767 52.285 53.050 0.003 0.000 0.856 332 N CB 0.433 38.957 38.487 0.061 0.000 1.020 332 N HN 0.080 nan 8.380 nan 0.000 0.509 333 R N 1.267 121.707 120.500 -0.100 0.000 2.220 333 R HA 0.255 4.595 4.340 0.000 0.000 0.340 333 R C 0.835 177.101 176.300 -0.057 0.000 1.076 333 R CA -0.160 55.898 56.100 -0.070 0.000 0.920 333 R CB 0.889 31.142 30.300 -0.077 0.000 1.062 333 R HN 0.238 nan 8.270 nan 0.000 0.469 334 A N 3.610 126.407 122.820 -0.039 0.000 1.948 334 A HA -0.246 4.074 4.320 0.000 0.000 0.220 334 A C 1.550 179.097 177.584 -0.061 0.000 1.177 334 A CA 1.445 53.456 52.037 -0.042 0.000 0.636 334 A CB -0.197 18.795 19.000 -0.013 0.000 0.815 334 A HN 0.576 nan 8.150 nan 0.000 0.449 335 N N -0.032 118.643 118.700 -0.041 0.000 2.272 335 N HA -0.087 4.653 4.740 0.000 0.000 0.185 335 N C 1.364 176.851 175.510 -0.039 0.000 1.014 335 N CA 1.012 54.039 53.050 -0.037 0.000 0.870 335 N CB -0.471 38.007 38.487 -0.015 0.000 0.975 335 N HN 0.548 nan 8.380 nan 0.000 0.433 336 L N 0.712 121.918 121.223 -0.029 0.000 2.478 336 L HA -0.049 4.291 4.340 0.000 0.000 0.223 336 L C 2.091 178.908 176.870 -0.088 0.000 1.140 336 L CA 0.418 55.274 54.840 0.027 0.000 0.842 336 L CB -0.151 41.966 42.059 0.096 0.000 0.953 336 L HN 0.190 nan 8.230 nan 0.000 0.452 337 Q N -0.193 119.425 119.800 -0.302 0.000 2.020 337 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 337 Q C 2.407 178.142 176.000 -0.442 0.000 0.982 337 Q CA 2.121 57.457 55.803 -0.779 0.000 0.838 337 Q CB -0.199 28.096 28.738 -0.738 0.000 0.899 337 Q HN 0.569 nan 8.270 nan 0.000 0.423 338 S N 0.450 116.021 115.700 -0.214 0.000 2.436 338 S HA -0.006 4.464 4.470 0.000 0.000 0.228 338 S C 1.991 176.551 174.600 -0.066 0.000 1.014 338 S CA 0.385 58.522 58.200 -0.105 0.000 0.950 338 S CB -0.349 62.805 63.200 -0.078 0.000 0.784 338 S HN 0.223 nan 8.310 nan 0.000 0.504 339 L N 0.655 121.831 121.223 -0.078 0.000 2.017 339 L HA -0.026 4.314 4.340 0.000 0.000 0.208 339 L C 2.592 179.479 176.870 0.028 0.000 1.073 339 L CA 1.251 56.012 54.840 -0.131 0.000 0.745 339 L CB -0.709 41.238 42.059 -0.186 0.000 0.894 339 L HN 0.302 nan 8.230 nan 0.000 0.432 340 L N -0.750 120.602 121.223 0.215 0.000 2.093 340 L HA -0.212 4.128 4.340 0.000 0.000 0.208 340 L C 2.537 179.585 176.870 0.298 0.000 1.085 340 L CA 0.663 55.729 54.840 0.377 0.000 0.755 340 L CB -0.353 42.005 42.059 0.498 0.000 0.904 340 L HN 0.214 nan 8.230 nan 0.000 0.435 341 L N -0.713 120.658 121.223 0.246 0.000 2.046 341 L HA -0.186 4.154 4.340 0.000 0.000 0.208 341 L C 2.597 179.544 176.870 0.128 0.000 1.077 341 L CA 1.683 56.655 54.840 0.221 0.000 0.747 341 L CB -0.345 41.831 42.059 0.195 0.000 0.896 341 L HN 0.107 nan 8.230 nan 0.000 0.432 342 S N -0.349 115.392 115.700 0.068 0.000 2.382 342 S HA -0.137 4.334 4.470 0.000 0.000 0.228 342 S C 2.097 176.729 174.600 0.054 0.000 1.027 342 S CA 0.991 59.209 58.200 0.030 0.000 0.991 342 S CB -0.567 62.612 63.200 -0.036 0.000 0.823 342 S HN 0.639 nan 8.310 nan 0.000 0.469 343 A N 1.310 124.191 122.820 0.101 0.000 1.933 343 A HA -0.190 4.130 4.320 0.000 0.000 0.218 343 A C 2.123 179.783 177.584 0.127 0.000 1.175 343 A CA 1.667 53.801 52.037 0.162 0.000 0.628 343 A CB -0.633 18.572 19.000 0.342 0.000 0.814 343 A HN 0.564 nan 8.150 nan 0.000 0.444 344 Q N -0.340 119.540 119.800 0.132 0.000 2.016 344 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 344 Q C 1.974 178.023 176.000 0.081 0.000 0.978 344 Q CA 1.621 57.487 55.803 0.105 0.000 0.833 344 Q CB -0.243 28.571 28.738 0.127 0.000 0.895 344 Q HN 0.681 nan 8.270 nan 0.000 0.427 345 I N 0.820 121.437 120.570 0.078 0.000 2.264 345 I HA -0.230 3.940 4.170 0.000 0.000 0.248 345 I C 1.898 178.042 176.117 0.045 0.000 1.111 345 I CA 1.681 63.016 61.300 0.058 0.000 1.382 345 I CB -0.225 37.806 38.000 0.051 0.000 1.060 345 I HN 0.390 nan 8.210 nan 0.000 0.418 346 T N -2.294 112.288 114.554 0.046 0.000 3.145 346 T HA 0.362 4.712 4.350 0.000 0.000 0.255 346 T C 1.276 176.000 174.700 0.039 0.000 1.039 346 T CA 0.185 62.307 62.100 0.036 0.000 0.928 346 T CB 0.327 69.212 68.868 0.028 0.000 1.029 346 T HN 0.496 nan 8.240 nan 0.000 0.554 347 G N 2.157 110.984 108.800 0.045 0.000 2.249 347 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 347 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 347 G C 0.045 174.971 174.900 0.043 0.000 1.036 347 G CA 0.356 45.480 45.100 0.040 0.000 0.824 347 G HN 0.612 nan 8.290 nan 0.000 0.504 348 M N 0.090 119.728 119.600 0.064 0.000 2.226 348 M HA 0.290 4.770 4.480 0.000 0.000 0.324 348 M C 0.843 177.174 176.300 0.052 0.000 1.112 348 M CA 0.482 55.827 55.300 0.075 0.000 1.176 348 M CB 0.493 33.174 32.600 0.136 0.000 1.430 348 M HN 0.103 nan 8.290 nan 0.000 0.462 349 T N 2.313 116.889 114.554 0.035 0.000 2.771 349 T HA 0.480 4.830 4.350 0.000 0.000 0.291 349 T C -0.424 174.260 174.700 -0.026 0.000 0.954 349 T CA -0.755 61.343 62.100 -0.003 0.000 1.045 349 T CB 0.447 69.309 68.868 -0.009 0.000 0.917 349 T HN 0.521 nan 8.240 nan 0.000 0.484 350 V N 1.510 121.376 119.914 -0.080 0.000 2.715 350 V HA 0.831 4.951 4.120 0.000 0.000 0.310 350 V C -0.186 175.787 176.094 -0.200 0.000 1.054 350 V CA -0.708 61.482 62.300 -0.184 0.000 0.928 350 V CB 1.996 33.673 31.823 -0.243 0.000 1.007 350 V HN 0.750 nan 8.190 nan 0.000 0.437 351 T N 6.127 120.537 114.554 -0.241 0.000 2.791 351 T HA 0.598 4.948 4.350 0.000 0.000 0.288 351 T C -0.320 174.214 174.700 -0.276 0.000 0.999 351 T CA -0.208 61.766 62.100 -0.210 0.000 0.952 351 T CB 0.793 69.571 68.868 -0.150 0.000 0.938 351 T HN 0.595 nan 8.240 nan 0.000 0.444 352 I N 3.677 124.060 120.570 -0.312 0.000 2.331 352 I HA 0.360 4.530 4.170 0.000 0.000 0.292 352 I C 0.426 176.392 176.117 -0.252 0.000 0.998 352 I CA -0.612 60.445 61.300 -0.404 0.000 1.267 352 I CB 1.047 38.672 38.000 -0.625 0.000 1.386 352 I HN 0.447 nan 8.210 nan 0.000 0.476 353 K N 3.960 124.259 120.400 -0.169 0.000 2.265 353 K HA 0.607 4.927 4.320 0.000 0.000 0.267 353 K C -0.325 176.240 176.600 -0.058 0.000 0.994 353 K CA -0.420 55.809 56.287 -0.098 0.000 0.860 353 K CB 2.050 34.511 32.500 -0.064 0.000 1.099 353 K HN 0.628 nan 8.250 nan 0.000 0.448 354 T N 1.133 115.652 114.554 -0.059 0.000 2.957 354 T HA 0.183 4.533 4.350 0.000 0.000 0.336 354 T C -0.160 174.517 174.700 -0.038 0.000 1.462 354 T CA -0.662 61.416 62.100 -0.037 0.000 1.073 354 T CB 1.147 69.994 68.868 -0.035 0.000 1.319 354 T HN 0.621 nan 8.240 nan 0.000 0.485 355 N N 1.533 120.221 118.700 -0.021 0.000 2.300 355 N HA 0.177 4.917 4.740 0.000 0.000 0.179 355 N C 1.119 176.637 175.510 0.012 0.000 1.016 355 N CA 0.693 53.742 53.050 -0.001 0.000 0.876 355 N CB 0.133 38.626 38.487 0.010 0.000 0.979 355 N HN 0.644 nan 8.380 nan 0.000 0.432 356 A N 0.511 123.317 122.820 -0.024 0.000 3.074 356 A HA 0.138 4.458 4.320 0.000 0.000 0.251 356 A C 0.055 177.464 177.584 -0.291 0.000 1.695 356 A CA -0.200 51.790 52.037 -0.077 0.000 1.343 356 A CB -0.848 18.080 19.000 -0.120 0.000 1.078 356 A HN 0.433 nan 8.150 nan 0.000 0.644 357 c N 3.020 121.567 118.600 -0.088 0.000 2.518 357 c HA 0.565 5.135 4.570 0.000 0.000 0.456 357 c C 0.115 174.193 174.090 -0.021 0.000 1.016 357 c CA -0.259 56.011 56.329 -0.099 0.000 1.210 357 c CB -2.556 39.930 42.510 -0.040 0.000 1.542 357 c HN 0.855 nan 8.230 nan 0.000 0.545 358 H N 0.666 119.741 119.070 0.008 0.000 3.014 358 H HA 0.462 5.019 4.556 0.000 0.000 0.337 358 H C -0.756 174.594 175.328 0.036 0.000 1.320 358 H CA -0.934 55.124 56.048 0.017 0.000 1.128 358 H CB -0.167 29.609 29.762 0.023 0.000 1.862 358 H HN 0.125 nan 8.280 nan 0.000 0.536 359 N N 0.375 119.179 118.700 0.173 0.000 2.412 359 N HA 0.282 5.022 4.740 0.000 0.000 0.258 359 N C 1.412 177.053 175.510 0.219 0.000 1.236 359 N CA 2.025 55.157 53.050 0.136 0.000 0.882 359 N CB 0.694 39.252 38.487 0.118 0.000 1.066 359 N HN 1.125 nan 8.380 nan 0.000 0.465 360 G N 0.419 109.325 108.800 0.176 0.000 2.176 360 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 360 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 360 G C 0.560 175.648 174.900 0.314 0.000 0.979 360 G CA 0.197 45.452 45.100 0.258 0.000 0.641 360 G HN 0.881 nan 8.290 nan 0.000 0.530 361 G N 0.220 109.001 108.800 -0.032 0.000 2.527 361 G HA2 0.636 4.596 3.960 0.000 0.000 0.248 361 G HA3 0.636 4.596 3.960 0.000 0.000 0.248 361 G C 0.652 175.418 174.900 -0.223 0.000 1.231 361 G CA 0.568 45.510 45.100 -0.265 0.000 0.838 361 G HN 1.208 nan 8.290 nan 0.000 0.570 362 G N -0.715 107.825 108.800 -0.432 0.000 2.437 362 G HA2 0.735 4.695 3.960 0.000 0.000 0.319 362 G HA3 0.735 4.695 3.960 0.000 0.000 0.319 362 G C -0.826 173.845 174.900 -0.382 0.000 1.158 362 G CA -0.637 43.863 45.100 -1.000 0.000 0.899 362 G HN 0.997 nan 8.290 nan 0.000 0.502 363 F N -1.591 118.076 119.950 -0.472 0.000 2.662 363 F HA 0.684 5.211 4.527 -0.000 0.000 0.312 363 F C 0.306 175.994 175.800 -0.187 0.000 1.113 363 F CA -0.672 57.172 58.000 -0.259 0.000 0.951 363 F CB 1.911 40.786 39.000 -0.208 0.000 1.344 363 F HN 0.476 nan 8.300 nan 0.000 0.462 364 S N -1.994 113.719 115.700 0.022 0.000 2.800 364 S HA 0.330 4.800 4.470 0.000 0.000 0.266 364 S C -0.643 174.018 174.600 0.101 0.000 1.029 364 S CA -0.369 57.810 58.200 -0.036 0.000 1.302 364 S CB -0.202 62.952 63.200 -0.077 0.000 1.212 364 S HN 0.688 nan 8.310 nan 0.000 0.683 365 E N 1.350 121.651 120.200 0.168 0.000 2.176 365 E HA 0.670 5.021 4.350 0.000 0.000 0.267 365 E C -1.530 175.087 176.600 0.028 0.000 0.893 365 E CA -0.726 55.721 56.400 0.077 0.000 0.761 365 E CB 2.380 32.093 29.700 0.023 0.000 1.133 365 E HN 0.169 nan 8.360 nan 0.000 0.409 366 V N 4.118 124.000 119.914 -0.053 0.000 2.808 366 V HA 0.448 4.568 4.120 0.000 0.000 0.308 366 V C -0.473 175.400 176.094 -0.369 0.000 1.099 366 V CA -0.760 61.368 62.300 -0.286 0.000 0.920 366 V CB 1.886 33.439 31.823 -0.450 0.000 1.014 366 V HN 0.607 nan 8.190 nan 0.000 0.425 367 I N 3.817 124.154 120.570 -0.388 0.000 2.377 367 I HA 0.514 4.684 4.170 0.000 0.000 0.293 367 I C -1.134 174.754 176.117 -0.382 0.000 0.987 367 I CA -0.240 60.910 61.300 -0.250 0.000 1.185 367 I CB 1.500 39.426 38.000 -0.124 0.000 1.341 367 I HN 0.446 nan 8.210 nan 0.000 0.455 368 F N 5.685 125.633 119.950 -0.003 0.000 2.426 368 F HA 0.582 5.110 4.527 0.000 0.000 0.348 368 F C 0.455 176.253 175.800 -0.003 0.000 1.124 368 F CA -0.498 57.501 58.000 -0.001 0.000 1.008 368 F CB 1.172 40.177 39.000 0.009 0.000 1.139 368 F HN 0.367 nan 8.300 nan 0.000 0.452 369 R N 0.000 120.583 120.500 0.138 0.000 2.786 369 R HA 0.000 4.340 4.340 0.000 0.000 0.208 369 R CA 0.000 56.148 56.100 0.081 0.000 0.921 369 R CB 0.000 30.319 30.300 0.031 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535