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 1d1i_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 0.000 174.685 174.700 -0.025 0.000 0.000 301 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 301 T CB 0.000 68.858 68.868 -0.017 0.000 0.000 302 P HA 0.366 nan 4.420 nan 0.000 0.275 302 P C -0.798 176.474 177.300 -0.048 0.000 1.228 302 P CA -0.330 62.751 63.100 -0.032 0.000 0.786 302 P CB 0.547 32.231 31.700 -0.026 0.000 0.927 303 D N 0.738 121.106 120.400 -0.053 0.000 2.458 303 D HA -0.014 4.610 4.640 -0.028 0.000 0.243 303 D C 0.988 177.242 176.300 -0.075 0.000 1.146 303 D CA -0.035 53.922 54.000 -0.072 0.000 0.877 303 D CB 0.474 41.235 40.800 -0.065 0.000 1.176 303 D HN 0.362 nan 8.370 nan 0.000 0.461 304 c N 2.782 121.320 118.600 -0.103 0.000 2.393 304 c HA 0.347 4.900 4.570 -0.028 0.000 0.332 304 c C 0.108 174.133 174.090 -0.109 0.000 1.423 304 c CA 0.374 56.641 56.329 -0.102 0.000 2.097 304 c CB -0.041 42.393 42.510 -0.127 0.000 2.274 304 c HN 0.516 nan 8.230 nan 0.000 0.570 305 V N -0.420 119.409 119.914 -0.143 0.000 3.012 305 V HA 0.688 4.791 4.120 -0.028 0.000 0.307 305 V C -0.860 175.148 176.094 -0.144 0.000 1.166 305 V CA -0.146 62.075 62.300 -0.132 0.000 0.974 305 V CB 1.158 32.893 31.823 -0.146 0.000 1.040 305 V HN 0.278 nan 8.190 nan 0.000 0.428 306 T N 1.823 116.309 114.554 -0.113 0.000 2.861 306 T HA 0.960 5.293 4.350 -0.028 0.000 0.287 306 T C 0.113 174.759 174.700 -0.090 0.000 1.003 306 T CA 0.148 62.183 62.100 -0.107 0.000 0.977 306 T CB 1.434 70.252 68.868 -0.083 0.000 0.996 306 T HN 1.788 nan 8.240 nan 0.000 0.448 307 G N 1.829 110.576 108.800 -0.089 0.000 2.327 307 G HA2 0.359 4.302 3.960 -0.028 0.000 0.291 307 G HA3 0.359 4.302 3.960 -0.028 0.000 0.291 307 G C -1.832 173.033 174.900 -0.058 0.000 1.290 307 G CA -0.988 44.073 45.100 -0.065 0.000 0.857 307 G HN 0.619 nan 8.290 nan 0.000 0.520 308 K N -0.279 120.098 120.400 -0.038 0.000 2.185 308 K HA 0.495 4.799 4.320 -0.028 0.000 0.271 308 K C 0.104 176.682 176.600 -0.036 0.000 1.013 308 K CA -0.516 55.759 56.287 -0.021 0.000 0.943 308 K CB 1.939 34.437 32.500 -0.003 0.000 0.998 308 K HN 0.237 nan 8.250 nan 0.000 0.468 309 V N 4.285 124.189 119.914 -0.017 0.000 2.446 309 V HA -0.052 4.051 4.120 -0.028 0.000 0.276 309 V C 1.291 177.368 176.094 -0.028 0.000 1.030 309 V CA 0.426 62.707 62.300 -0.033 0.000 1.033 309 V CB 0.507 32.346 31.823 0.027 0.000 0.993 309 V HN 0.762 nan 8.190 nan 0.000 0.477 310 E N 4.439 124.587 120.200 -0.087 0.000 2.122 310 E HA 0.027 4.361 4.350 -0.028 0.000 0.190 310 E C -0.001 176.645 176.600 0.077 0.000 0.977 310 E CA 1.071 57.457 56.400 -0.023 0.000 0.820 310 E CB 0.266 29.938 29.700 -0.047 0.000 0.770 310 E HN 0.869 nan 8.360 nan 0.000 0.462 311 Y N -1.683 118.621 120.300 0.007 0.000 2.677 311 Y HA 0.521 5.053 4.550 -0.030 0.000 0.334 311 Y C -0.616 175.271 175.900 -0.021 0.000 1.196 311 Y CA -1.270 56.831 58.100 0.002 0.000 1.059 311 Y CB 0.879 39.334 38.460 -0.008 0.000 1.315 311 Y HN -0.169 nan 8.280 nan 0.000 0.455 312 T N -0.554 114.113 114.554 0.187 0.000 2.916 312 T HA 0.722 5.056 4.350 -0.028 0.000 0.292 312 T C -1.424 173.233 174.700 -0.072 0.000 1.064 312 T CA -1.032 61.035 62.100 -0.055 0.000 1.011 312 T CB 2.450 71.255 68.868 -0.106 0.000 1.152 312 T HN 0.944 nan 8.240 nan 0.000 0.510 313 K N 0.675 120.857 120.400 -0.364 0.000 2.535 313 K HA 0.420 4.723 4.320 -0.028 0.000 0.251 313 K C -2.096 174.340 176.600 -0.274 0.000 0.942 313 K CA -0.865 55.319 56.287 -0.173 0.000 0.798 313 K CB 2.142 34.633 32.500 -0.015 0.000 1.267 313 K HN 0.746 nan 8.250 nan 0.000 0.434 314 Y N 3.757 124.010 120.300 -0.080 0.000 2.313 314 Y HA 0.351 4.881 4.550 -0.034 0.000 0.332 314 Y C -0.454 175.480 175.900 0.056 0.000 1.071 314 Y CA -0.043 58.120 58.100 0.106 0.000 1.169 314 Y CB 0.871 39.459 38.460 0.212 0.000 1.192 314 Y HN 0.606 nan 8.280 nan 0.000 0.487 315 N N 3.611 122.232 118.700 -0.131 0.000 2.477 315 N HA 0.062 4.785 4.740 -0.028 0.000 0.284 315 N C 0.195 175.715 175.510 0.016 0.000 1.182 315 N CA -0.388 52.636 53.050 -0.044 0.000 0.949 315 N CB 1.319 39.738 38.487 -0.114 0.000 1.204 315 N HN 0.810 nan 8.380 nan 0.000 0.526 316 D N -0.288 120.135 120.400 0.038 0.000 2.263 316 D HA -0.154 4.470 4.640 -0.028 0.000 0.208 316 D C 0.328 176.652 176.300 0.040 0.000 0.971 316 D CA 1.066 55.105 54.000 0.065 0.000 0.867 316 D CB 0.125 40.945 40.800 0.033 0.000 0.929 316 D HN 0.555 nan 8.370 nan 0.000 0.492 317 D N -1.158 119.228 120.400 -0.023 0.000 2.358 317 D HA -0.010 4.613 4.640 -0.028 0.000 0.224 317 D C -0.021 176.252 176.300 -0.046 0.000 1.123 317 D CA 0.024 54.005 54.000 -0.031 0.000 0.833 317 D CB -0.156 40.605 40.800 -0.065 0.000 0.946 317 D HN 0.091 nan 8.370 nan 0.000 0.505 318 D N -0.205 120.144 120.400 -0.084 0.000 3.079 318 D HA -0.170 4.453 4.640 -0.028 0.000 0.214 318 D C 0.290 176.424 176.300 -0.277 0.000 1.145 318 D CA 1.456 55.338 54.000 -0.198 0.000 0.958 318 D CB -1.966 38.849 40.800 0.025 0.000 1.117 318 D HN 0.588 nan 8.370 nan 0.000 0.416 319 T N -2.243 112.192 114.554 -0.197 0.000 2.788 319 T HA 0.532 4.865 4.350 -0.028 0.000 0.280 319 T C -0.081 174.577 174.700 -0.069 0.000 0.984 319 T CA -0.656 61.403 62.100 -0.069 0.000 0.972 319 T CB 1.682 70.567 68.868 0.028 0.000 1.039 319 T HN 0.066 nan 8.240 nan 0.000 0.530 320 F N 0.245 120.141 119.950 -0.090 0.000 2.557 320 F HA 0.493 5.016 4.527 -0.007 0.000 0.316 320 F C -0.343 175.519 175.800 0.104 0.000 1.141 320 F CA -0.511 57.463 58.000 -0.044 0.000 0.922 320 F CB 2.027 41.012 39.000 -0.025 0.000 1.194 320 F HN 0.733 nan 8.300 nan 0.000 0.443 321 T N 5.463 119.906 114.554 -0.186 0.000 2.875 321 T HA 0.588 4.921 4.350 -0.028 0.000 0.284 321 T C -1.112 173.513 174.700 -0.125 0.000 0.995 321 T CA -0.448 61.641 62.100 -0.019 0.000 1.060 321 T CB 1.615 70.497 68.868 0.024 0.000 0.967 321 T HN 0.477 nan 8.240 nan 0.000 0.476 322 V N 2.793 122.719 119.914 0.021 0.000 2.823 322 V HA 0.784 4.887 4.120 -0.028 0.000 0.312 322 V C -1.133 174.824 176.094 -0.229 0.000 1.072 322 V CA -1.003 61.246 62.300 -0.085 0.000 0.937 322 V CB 2.112 33.967 31.823 0.053 0.000 1.013 322 V HN 0.790 nan 8.190 nan 0.000 0.430 323 K N 4.460 124.580 120.400 -0.467 0.000 2.339 323 K HA 0.746 5.049 4.320 -0.028 0.000 0.264 323 K C -1.786 174.610 176.600 -0.340 0.000 0.986 323 K CA -0.319 55.653 56.287 -0.524 0.000 0.866 323 K CB 1.597 33.425 32.500 -1.121 0.000 1.103 323 K HN 0.536 nan 8.250 nan 0.000 0.441 324 V N 4.486 124.258 119.914 -0.237 0.000 2.638 324 V HA 0.677 4.781 4.120 -0.028 0.000 0.306 324 V C 0.786 176.796 176.094 -0.141 0.000 1.052 324 V CA 0.074 62.266 62.300 -0.180 0.000 0.885 324 V CB 0.968 32.673 31.823 -0.197 0.000 0.999 324 V HN 1.058 nan 8.190 nan 0.000 0.424 325 G N 4.733 113.470 108.800 -0.104 0.000 2.596 325 G HA2 -0.290 3.654 3.960 -0.028 0.000 0.304 325 G HA3 -0.290 3.654 3.960 -0.028 0.000 0.304 325 G C 0.359 175.222 174.900 -0.062 0.000 1.189 325 G CA 0.716 45.771 45.100 -0.075 0.000 0.986 325 G HN 1.083 nan 8.290 nan 0.000 0.548 326 D N 0.875 121.245 120.400 -0.051 0.000 2.424 326 D HA 0.274 4.897 4.640 -0.028 0.000 0.220 326 D C 0.422 176.705 176.300 -0.028 0.000 1.150 326 D CA 0.294 54.276 54.000 -0.029 0.000 0.831 326 D CB 0.273 41.064 40.800 -0.015 0.000 0.981 326 D HN 0.439 nan 8.370 nan 0.000 0.500 327 K N 0.563 120.928 120.400 -0.058 0.000 2.371 327 K HA 0.361 4.665 4.320 -0.028 0.000 0.251 327 K C -0.658 175.900 176.600 -0.071 0.000 0.934 327 K CA -0.536 55.722 56.287 -0.047 0.000 0.798 327 K CB 2.721 35.181 32.500 -0.066 0.000 1.204 327 K HN 0.037 nan 8.250 nan 0.000 0.427 328 E N 2.796 122.984 120.200 -0.020 0.000 2.146 328 E HA 0.316 4.649 4.350 -0.028 0.000 0.282 328 E C -0.973 175.655 176.600 0.047 0.000 0.989 328 E CA -0.661 55.735 56.400 -0.006 0.000 0.799 328 E CB 0.763 30.503 29.700 0.068 0.000 1.088 328 E HN 0.144 nan 8.360 nan 0.000 0.397 329 L N 4.154 125.418 121.223 0.069 0.000 2.350 329 L HA 0.558 4.882 4.340 -0.028 0.000 0.260 329 L C -0.573 176.518 176.870 0.369 0.000 1.015 329 L CA -0.866 54.077 54.840 0.172 0.000 0.821 329 L CB 1.218 43.308 42.059 0.052 0.000 1.370 329 L HN 0.505 nan 8.230 nan 0.000 0.416 330 F N -1.145 118.948 119.950 0.238 0.000 2.593 330 F HA 0.857 5.365 4.527 -0.031 0.000 0.320 330 F C -0.297 175.345 175.800 -0.264 0.000 1.060 330 F CA -0.682 57.365 58.000 0.079 0.000 0.940 330 F CB 2.057 41.056 39.000 -0.002 0.000 1.268 330 F HN 0.404 nan 8.300 nan 0.000 0.475 331 T N 0.961 115.275 114.554 -0.401 0.000 2.900 331 T HA 0.299 4.632 4.350 -0.028 0.000 0.295 331 T C -0.091 174.530 174.700 -0.132 0.000 1.044 331 T CA -0.627 61.055 62.100 -0.697 0.000 0.995 331 T CB 1.028 69.220 68.868 -1.126 0.000 1.072 331 T HN 0.878 nan 8.240 nan 0.000 0.473 332 N N 2.649 121.283 118.700 -0.111 0.000 2.270 332 N HA 0.054 4.777 4.740 -0.028 0.000 0.198 332 N C -0.120 175.357 175.510 -0.055 0.000 1.117 332 N CA -0.300 52.752 53.050 0.004 0.000 0.845 332 N CB 0.152 38.674 38.487 0.058 0.000 0.980 332 N HN 0.273 nan 8.380 nan 0.000 0.486 333 R N 1.049 121.481 120.500 -0.113 0.000 2.248 333 R HA 0.333 4.656 4.340 -0.028 0.000 0.337 333 R C 0.868 177.129 176.300 -0.065 0.000 1.106 333 R CA -0.024 56.027 56.100 -0.081 0.000 0.959 333 R CB 0.297 30.542 30.300 -0.091 0.000 1.075 333 R HN 0.217 nan 8.270 nan 0.000 0.480 334 A N 3.561 126.355 122.820 -0.043 0.000 1.948 334 A HA -0.254 4.049 4.320 -0.028 0.000 0.220 334 A C 1.570 179.117 177.584 -0.061 0.000 1.177 334 A CA 1.471 53.483 52.037 -0.043 0.000 0.636 334 A CB -0.198 18.795 19.000 -0.011 0.000 0.815 334 A HN 0.567 nan 8.150 nan 0.000 0.449 335 N N -0.099 118.575 118.700 -0.043 0.000 2.272 335 N HA -0.084 4.640 4.740 -0.028 0.000 0.185 335 N C 1.354 176.838 175.510 -0.042 0.000 1.014 335 N CA 1.001 54.028 53.050 -0.038 0.000 0.870 335 N CB -0.457 38.019 38.487 -0.018 0.000 0.975 335 N HN 0.550 nan 8.380 nan 0.000 0.433 336 L N 0.702 121.902 121.223 -0.038 0.000 2.478 336 L HA -0.033 4.291 4.340 -0.028 0.000 0.223 336 L C 2.083 178.884 176.870 -0.115 0.000 1.140 336 L CA 0.373 55.218 54.840 0.008 0.000 0.842 336 L CB -0.112 41.991 42.059 0.073 0.000 0.953 336 L HN 0.166 nan 8.230 nan 0.000 0.452 337 Q N -0.301 119.312 119.800 -0.311 0.000 2.020 337 Q HA -0.187 4.137 4.340 -0.028 0.000 0.202 337 Q C 2.439 178.178 176.000 -0.436 0.000 0.982 337 Q CA 2.055 57.401 55.803 -0.763 0.000 0.838 337 Q CB -0.155 28.171 28.738 -0.687 0.000 0.899 337 Q HN 0.577 nan 8.270 nan 0.000 0.423 338 S N 0.768 116.344 115.700 -0.206 0.000 2.406 338 S HA -0.060 4.393 4.470 -0.028 0.000 0.228 338 S C 2.017 176.573 174.600 -0.073 0.000 1.020 338 S CA 0.622 58.757 58.200 -0.108 0.000 0.965 338 S CB -0.480 62.675 63.200 -0.076 0.000 0.798 338 S HN 0.239 nan 8.310 nan 0.000 0.488 339 L N 0.641 121.817 121.223 -0.080 0.000 2.046 339 L HA -0.047 4.276 4.340 -0.028 0.000 0.208 339 L C 2.630 179.526 176.870 0.043 0.000 1.077 339 L CA 1.267 56.039 54.840 -0.113 0.000 0.747 339 L CB -0.748 41.224 42.059 -0.145 0.000 0.896 339 L HN 0.299 nan 8.230 nan 0.000 0.432 340 L N -0.760 120.575 121.223 0.186 0.000 2.093 340 L HA -0.207 4.117 4.340 -0.028 0.000 0.208 340 L C 2.520 179.550 176.870 0.267 0.000 1.085 340 L CA 0.624 55.663 54.840 0.331 0.000 0.755 340 L CB -0.332 41.984 42.059 0.428 0.000 0.904 340 L HN 0.212 nan 8.230 nan 0.000 0.435 341 L N -0.821 120.525 121.223 0.204 0.000 2.093 341 L HA -0.163 4.160 4.340 -0.028 0.000 0.208 341 L C 2.589 179.532 176.870 0.121 0.000 1.085 341 L CA 1.613 56.574 54.840 0.202 0.000 0.755 341 L CB -0.391 41.774 42.059 0.177 0.000 0.904 341 L HN 0.096 nan 8.230 nan 0.000 0.435 342 S N -0.236 115.502 115.700 0.064 0.000 2.370 342 S HA -0.193 4.260 4.470 -0.028 0.000 0.226 342 S C 2.101 176.733 174.600 0.054 0.000 1.033 342 S CA 1.167 59.385 58.200 0.029 0.000 1.011 342 S CB -0.623 62.555 63.200 -0.036 0.000 0.852 342 S HN 0.655 nan 8.310 nan 0.000 0.457 343 A N 1.139 124.021 122.820 0.104 0.000 1.933 343 A HA -0.184 4.119 4.320 -0.028 0.000 0.218 343 A C 2.112 179.771 177.584 0.125 0.000 1.175 343 A CA 1.692 53.823 52.037 0.156 0.000 0.628 343 A CB -0.667 18.531 19.000 0.330 0.000 0.814 343 A HN 0.570 nan 8.150 nan 0.000 0.444 344 Q N -0.329 119.550 119.800 0.132 0.000 2.050 344 Q HA -0.143 4.180 4.340 -0.028 0.000 0.202 344 Q C 1.962 178.012 176.000 0.083 0.000 0.980 344 Q CA 1.788 57.656 55.803 0.108 0.000 0.840 344 Q CB -0.247 28.571 28.738 0.132 0.000 0.898 344 Q HN 0.695 nan 8.270 nan 0.000 0.424 345 I N 0.608 121.226 120.570 0.080 0.000 2.226 345 I HA -0.236 3.917 4.170 -0.028 0.000 0.245 345 I C 2.230 178.376 176.117 0.047 0.000 1.100 345 I CA 1.694 63.030 61.300 0.060 0.000 1.374 345 I CB -0.276 37.755 38.000 0.053 0.000 1.057 345 I HN 0.400 nan 8.210 nan 0.000 0.413 346 T N -2.132 112.450 114.554 0.046 0.000 3.129 346 T HA 0.272 4.605 4.350 -0.028 0.000 0.251 346 T C 1.408 176.132 174.700 0.039 0.000 1.117 346 T CA 0.346 62.467 62.100 0.036 0.000 1.034 346 T CB 0.303 69.188 68.868 0.028 0.000 0.968 346 T HN 0.537 nan 8.240 nan 0.000 0.526 347 G N 1.763 110.591 108.800 0.047 0.000 2.160 347 G HA2 -0.246 3.697 3.960 -0.028 0.000 0.244 347 G HA3 -0.246 3.697 3.960 -0.028 0.000 0.244 347 G C -0.019 174.907 174.900 0.043 0.000 1.022 347 G CA 0.114 45.238 45.100 0.041 0.000 0.741 347 G HN 0.583 nan 8.290 nan 0.000 0.508 348 M N 0.737 120.375 119.600 0.063 0.000 2.240 348 M HA 0.293 4.756 4.480 -0.028 0.000 0.333 348 M C 0.859 177.192 176.300 0.056 0.000 1.110 348 M CA 0.429 55.774 55.300 0.074 0.000 1.173 348 M CB 0.505 33.184 32.600 0.132 0.000 1.458 348 M HN 0.121 nan 8.290 nan 0.000 0.458 349 T N 2.674 117.250 114.554 0.036 0.000 2.832 349 T HA 0.450 4.783 4.350 -0.028 0.000 0.296 349 T C -0.235 174.454 174.700 -0.019 0.000 0.968 349 T CA -0.754 61.347 62.100 0.000 0.000 1.107 349 T CB 0.422 69.285 68.868 -0.008 0.000 0.916 349 T HN 0.540 nan 8.240 nan 0.000 0.517 350 V N 1.145 121.013 119.914 -0.076 0.000 2.919 350 V HA 0.873 4.977 4.120 -0.028 0.000 0.316 350 V C -0.250 175.726 176.094 -0.196 0.000 1.077 350 V CA -0.766 61.429 62.300 -0.175 0.000 0.977 350 V CB 2.153 33.825 31.823 -0.251 0.000 1.039 350 V HN 0.766 nan 8.190 nan 0.000 0.441 351 T N 4.304 118.713 114.554 -0.243 0.000 2.812 351 T HA 0.668 5.001 4.350 -0.028 0.000 0.282 351 T C -0.420 174.111 174.700 -0.282 0.000 0.990 351 T CA -0.091 61.881 62.100 -0.214 0.000 0.960 351 T CB 1.065 69.842 68.868 -0.151 0.000 0.948 351 T HN 0.652 nan 8.240 nan 0.000 0.438 352 I N 3.234 123.617 120.570 -0.311 0.000 2.377 352 I HA 0.405 4.558 4.170 -0.028 0.000 0.293 352 I C 0.112 176.079 176.117 -0.250 0.000 0.987 352 I CA -0.799 60.264 61.300 -0.395 0.000 1.185 352 I CB 1.476 39.083 38.000 -0.655 0.000 1.341 352 I HN 0.312 nan 8.210 nan 0.000 0.455 353 K N 3.988 124.285 120.400 -0.171 0.000 2.235 353 K HA 0.650 4.953 4.320 -0.028 0.000 0.266 353 K C -0.581 175.981 176.600 -0.063 0.000 0.980 353 K CA -0.479 55.748 56.287 -0.100 0.000 0.849 353 K CB 2.052 34.513 32.500 -0.066 0.000 1.098 353 K HN 0.545 nan 8.250 nan 0.000 0.445 354 T N 0.880 115.396 114.554 -0.063 0.000 2.957 354 T HA 0.187 4.520 4.350 -0.028 0.000 0.336 354 T C -0.366 174.306 174.700 -0.047 0.000 1.462 354 T CA -0.694 61.380 62.100 -0.043 0.000 1.073 354 T CB 1.089 69.930 68.868 -0.045 0.000 1.319 354 T HN 0.655 nan 8.240 nan 0.000 0.485 355 N N 1.324 120.005 118.700 -0.032 0.000 2.463 355 N HA 0.239 4.962 4.740 -0.028 0.000 0.181 355 N C 0.778 176.281 175.510 -0.011 0.000 1.078 355 N CA 0.366 53.407 53.050 -0.014 0.000 0.902 355 N CB 0.256 38.743 38.487 -0.000 0.000 0.970 355 N HN 0.604 nan 8.380 nan 0.000 0.451 356 A N 0.562 123.344 122.820 -0.063 0.000 3.215 356 A HA 0.213 4.516 4.320 -0.028 0.000 0.269 356 A C -0.215 177.155 177.584 -0.356 0.000 1.517 356 A CA -0.389 51.556 52.037 -0.153 0.000 1.221 356 A CB -0.474 18.421 19.000 -0.177 0.000 1.160 356 A HN 0.377 nan 8.150 nan 0.000 0.620 357 c N 3.326 121.839 118.600 -0.144 0.000 2.298 357 c HA 0.641 5.194 4.570 -0.028 0.000 0.451 357 c C 0.016 174.090 174.090 -0.026 0.000 1.028 357 c CA -0.240 56.017 56.329 -0.120 0.000 1.324 357 c CB -2.416 40.062 42.510 -0.054 0.000 1.534 357 c HN 0.865 nan 8.230 nan 0.000 0.528 358 H N 0.898 119.974 119.070 0.010 0.000 3.014 358 H HA 0.444 4.984 4.556 -0.027 0.000 0.337 358 H C -0.753 174.596 175.328 0.035 0.000 1.320 358 H CA -0.936 55.123 56.048 0.019 0.000 1.128 358 H CB -0.070 29.707 29.762 0.026 0.000 1.862 358 H HN 0.174 nan 8.280 nan 0.000 0.536 359 N N 0.455 119.280 118.700 0.207 0.000 2.447 359 N HA 0.266 4.989 4.740 -0.028 0.000 0.263 359 N C 1.097 176.750 175.510 0.238 0.000 1.226 359 N CA 2.032 55.176 53.050 0.157 0.000 0.906 359 N CB 0.875 39.432 38.487 0.116 0.000 1.060 359 N HN 1.089 nan 8.380 nan 0.000 0.468 360 G N 1.198 110.117 108.800 0.199 0.000 2.175 360 G HA2 -0.205 3.738 3.960 -0.028 0.000 0.244 360 G HA3 -0.205 3.738 3.960 -0.028 0.000 0.244 360 G C 0.513 175.622 174.900 0.348 0.000 0.982 360 G CA 0.021 45.281 45.100 0.267 0.000 0.641 360 G HN 0.837 nan 8.290 nan 0.000 0.527 361 G N 0.127 108.976 108.800 0.081 0.000 2.503 361 G HA2 0.663 4.606 3.960 -0.028 0.000 0.257 361 G HA3 0.663 4.606 3.960 -0.028 0.000 0.257 361 G C 0.684 175.492 174.900 -0.154 0.000 1.214 361 G CA 0.482 45.476 45.100 -0.176 0.000 0.839 361 G HN 1.169 nan 8.290 nan 0.000 0.559 362 G N -0.730 107.846 108.800 -0.373 0.000 2.476 362 G HA2 0.673 4.617 3.960 -0.028 0.000 0.286 362 G HA3 0.673 4.617 3.960 -0.028 0.000 0.286 362 G C -0.751 173.922 174.900 -0.379 0.000 1.177 362 G CA -0.482 44.049 45.100 -0.948 0.000 0.870 362 G HN 1.032 nan 8.290 nan 0.000 0.528 363 F N -1.369 118.282 119.950 -0.498 0.000 2.686 363 F HA 0.645 5.153 4.527 -0.032 0.000 0.311 363 F C 0.424 176.100 175.800 -0.207 0.000 1.128 363 F CA -0.555 57.279 58.000 -0.276 0.000 0.946 363 F CB 1.700 40.567 39.000 -0.222 0.000 1.336 363 F HN 0.485 nan 8.300 nan 0.000 0.457 364 S N -1.740 113.943 115.700 -0.029 0.000 2.651 364 S HA 0.327 4.780 4.470 -0.028 0.000 0.259 364 S C -0.410 174.262 174.600 0.121 0.000 1.073 364 S CA -0.291 57.870 58.200 -0.065 0.000 1.090 364 S CB -0.183 62.969 63.200 -0.080 0.000 1.042 364 S HN 0.680 nan 8.310 nan 0.000 0.581 365 E N 1.569 121.873 120.200 0.173 0.000 2.156 365 E HA 0.641 4.975 4.350 -0.028 0.000 0.279 365 E C -1.408 175.214 176.600 0.037 0.000 0.965 365 E CA -0.681 55.772 56.400 0.088 0.000 0.789 365 E CB 2.134 31.848 29.700 0.024 0.000 1.098 365 E HN 0.162 nan 8.360 nan 0.000 0.397 366 V N 4.016 123.897 119.914 -0.054 0.000 2.808 366 V HA 0.414 4.517 4.120 -0.028 0.000 0.308 366 V C -0.510 175.366 176.094 -0.363 0.000 1.099 366 V CA -0.765 61.364 62.300 -0.285 0.000 0.920 366 V CB 1.845 33.398 31.823 -0.450 0.000 1.014 366 V HN 0.589 nan 8.190 nan 0.000 0.425 367 I N 3.776 124.112 120.570 -0.389 0.000 2.404 367 I HA 0.520 4.673 4.170 -0.028 0.000 0.293 367 I C -1.119 174.772 176.117 -0.377 0.000 0.992 367 I CA -0.242 60.909 61.300 -0.248 0.000 1.149 367 I CB 1.544 39.471 38.000 -0.121 0.000 1.315 367 I HN 0.443 nan 8.210 nan 0.000 0.446 368 F N 5.672 125.618 119.950 -0.006 0.000 2.411 368 F HA 0.595 5.118 4.527 -0.007 0.000 0.352 368 F C 0.512 176.309 175.800 -0.006 0.000 1.123 368 F CA -0.496 57.501 58.000 -0.005 0.000 1.044 368 F CB 1.021 40.024 39.000 0.004 0.000 1.135 368 F HN 0.330 nan 8.300 nan 0.000 0.461 369 R N 0.000 120.582 120.500 0.136 0.000 2.786 369 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 369 R CA 0.000 56.148 56.100 0.081 0.000 0.921 369 R CB 0.000 30.320 30.300 0.034 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535