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 1cqf_1_C DATA FIRST_RESID 301 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 0.000 174.691 174.700 -0.016 0.000 0.000 301 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 301 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 302 P HA 0.329 nan 4.420 nan 0.000 0.271 302 P C -0.741 176.538 177.300 -0.035 0.000 1.216 302 P CA -0.226 62.861 63.100 -0.022 0.000 0.776 302 P CB 0.581 32.270 31.700 -0.017 0.000 0.881 303 D N 0.944 121.321 120.400 -0.040 0.000 2.443 303 D HA 0.001 4.646 4.640 0.008 0.000 0.239 303 D C 0.939 177.202 176.300 -0.062 0.000 1.136 303 D CA -0.106 53.860 54.000 -0.056 0.000 0.879 303 D CB 0.584 41.353 40.800 -0.053 0.000 1.195 303 D HN 0.375 nan 8.370 nan 0.000 0.443 304 c N 2.016 120.562 118.600 -0.089 0.000 2.403 304 c HA 0.388 4.962 4.570 0.008 0.000 0.380 304 c C -0.031 173.998 174.090 -0.102 0.000 1.490 304 c CA 0.415 56.687 56.329 -0.095 0.000 2.457 304 c CB -0.012 42.423 42.510 -0.124 0.000 2.341 304 c HN 0.516 nan 8.230 nan 0.000 0.626 305 V N -0.441 119.392 119.914 -0.135 0.000 3.049 305 V HA 0.758 4.883 4.120 0.008 0.000 0.309 305 V C -0.931 175.082 176.094 -0.134 0.000 1.148 305 V CA -0.120 62.104 62.300 -0.127 0.000 0.990 305 V CB 1.227 32.963 31.823 -0.145 0.000 1.039 305 V HN 0.325 nan 8.190 nan 0.000 0.430 306 T N 1.296 115.786 114.554 -0.106 0.000 2.952 306 T HA 0.946 5.301 4.350 0.008 0.000 0.305 306 T C 0.026 174.678 174.700 -0.080 0.000 1.064 306 T CA 0.125 62.167 62.100 -0.097 0.000 1.008 306 T CB 1.371 70.195 68.868 -0.074 0.000 1.078 306 T HN 1.881 nan 8.240 nan 0.000 0.459 307 G N 1.978 110.732 108.800 -0.077 0.000 2.343 307 G HA2 0.322 4.287 3.960 0.008 0.000 0.289 307 G HA3 0.322 4.287 3.960 0.008 0.000 0.289 307 G C -1.850 173.019 174.900 -0.051 0.000 1.295 307 G CA -1.002 44.064 45.100 -0.056 0.000 0.869 307 G HN 0.647 nan 8.290 nan 0.000 0.522 308 K N -0.569 119.811 120.400 -0.033 0.000 2.107 308 K HA 0.553 4.878 4.320 0.008 0.000 0.251 308 K C -0.102 176.478 176.600 -0.032 0.000 1.012 308 K CA -0.608 55.670 56.287 -0.016 0.000 0.920 308 K CB 1.925 34.426 32.500 0.002 0.000 1.033 308 K HN 0.242 nan 8.250 nan 0.000 0.478 309 V N 3.640 123.547 119.914 -0.010 0.000 2.405 309 V HA -0.022 4.103 4.120 0.008 0.000 0.264 309 V C 1.208 177.291 176.094 -0.019 0.000 1.048 309 V CA 0.098 62.381 62.300 -0.027 0.000 0.966 309 V CB 0.675 32.516 31.823 0.030 0.000 1.015 309 V HN 0.714 nan 8.190 nan 0.000 0.477 310 E N 4.141 124.297 120.200 -0.073 0.000 2.072 310 E HA -0.016 4.339 4.350 0.008 0.000 0.190 310 E C 0.096 176.763 176.600 0.113 0.000 0.982 310 E CA 1.316 57.715 56.400 -0.002 0.000 0.803 310 E CB 0.119 29.804 29.700 -0.026 0.000 0.755 310 E HN 0.871 nan 8.360 nan 0.000 0.453 311 Y N -2.255 118.046 120.300 0.001 0.000 2.677 311 Y HA 0.498 5.053 4.550 0.007 0.000 0.334 311 Y C -0.724 175.157 175.900 -0.033 0.000 1.196 311 Y CA -1.181 56.916 58.100 -0.005 0.000 1.059 311 Y CB 0.816 39.267 38.460 -0.015 0.000 1.315 311 Y HN -0.151 nan 8.280 nan 0.000 0.455 312 T N -0.333 114.330 114.554 0.181 0.000 2.916 312 T HA 0.704 5.058 4.350 0.008 0.000 0.292 312 T C -1.409 173.251 174.700 -0.067 0.000 1.064 312 T CA -1.027 61.023 62.100 -0.083 0.000 1.011 312 T CB 2.409 71.195 68.868 -0.137 0.000 1.152 312 T HN 0.916 nan 8.240 nan 0.000 0.510 313 K N 0.868 121.046 120.400 -0.371 0.000 2.553 313 K HA 0.372 4.696 4.320 0.008 0.000 0.250 313 K C -2.031 174.403 176.600 -0.277 0.000 0.953 313 K CA -0.840 55.340 56.287 -0.178 0.000 0.800 313 K CB 2.147 34.634 32.500 -0.021 0.000 1.243 313 K HN 0.767 nan 8.250 nan 0.000 0.435 314 Y N 3.979 124.217 120.300 -0.104 0.000 2.336 314 Y HA 0.288 4.842 4.550 0.005 0.000 0.335 314 Y C -0.296 175.613 175.900 0.015 0.000 1.046 314 Y CA 0.016 58.157 58.100 0.069 0.000 1.198 314 Y CB 0.768 39.316 38.460 0.146 0.000 1.182 314 Y HN 0.588 nan 8.280 nan 0.000 0.502 315 N N 3.726 122.257 118.700 -0.280 0.000 2.482 315 N HA 0.046 4.791 4.740 0.008 0.000 0.279 315 N C 0.282 175.727 175.510 -0.110 0.000 1.182 315 N CA -0.321 52.633 53.050 -0.160 0.000 0.969 315 N CB 1.257 39.622 38.487 -0.204 0.000 1.201 315 N HN 0.825 nan 8.380 nan 0.000 0.523 316 D N -0.354 120.027 120.400 -0.032 0.000 2.218 316 D HA -0.158 4.487 4.640 0.008 0.000 0.204 316 D C 0.255 176.559 176.300 0.007 0.000 0.976 316 D CA 1.062 55.073 54.000 0.018 0.000 0.853 316 D CB 0.137 40.941 40.800 0.007 0.000 0.939 316 D HN 0.556 nan 8.370 nan 0.000 0.481 317 D N -0.981 119.391 120.400 -0.047 0.000 2.395 317 D HA -0.005 4.640 4.640 0.008 0.000 0.226 317 D C -0.125 176.179 176.300 0.006 0.000 1.146 317 D CA -0.008 53.986 54.000 -0.011 0.000 0.830 317 D CB -0.178 40.602 40.800 -0.033 0.000 0.958 317 D HN 0.101 nan 8.370 nan 0.000 0.501 318 D N -0.096 120.242 120.400 -0.104 0.000 3.076 318 D HA -0.161 4.484 4.640 0.008 0.000 0.218 318 D C 0.112 176.274 176.300 -0.230 0.000 1.156 318 D CA 1.442 55.295 54.000 -0.245 0.000 0.921 318 D CB -2.016 38.822 40.800 0.063 0.000 1.113 318 D HN 0.588 nan 8.370 nan 0.000 0.418 319 T N -2.508 111.936 114.554 -0.184 0.000 2.881 319 T HA 0.602 4.957 4.350 0.008 0.000 0.278 319 T C -0.156 174.510 174.700 -0.057 0.000 0.982 319 T CA -0.773 61.316 62.100 -0.018 0.000 0.989 319 T CB 1.941 70.813 68.868 0.008 0.000 1.058 319 T HN 0.029 nan 8.240 nan 0.000 0.529 320 F N 0.429 120.345 119.950 -0.056 0.000 2.518 320 F HA 0.527 5.058 4.527 0.006 0.000 0.323 320 F C -0.180 175.708 175.800 0.146 0.000 1.129 320 F CA -0.542 57.450 58.000 -0.013 0.000 0.920 320 F CB 2.108 41.129 39.000 0.034 0.000 1.160 320 F HN 0.712 nan 8.300 nan 0.000 0.440 321 T N 5.295 119.740 114.554 -0.181 0.000 2.829 321 T HA 0.604 4.959 4.350 0.008 0.000 0.282 321 T C -1.247 173.360 174.700 -0.155 0.000 0.990 321 T CA -0.470 61.619 62.100 -0.019 0.000 1.028 321 T CB 1.551 70.421 68.868 0.003 0.000 0.951 321 T HN 0.449 nan 8.240 nan 0.000 0.460 322 V N 3.224 123.140 119.914 0.004 0.000 2.789 322 V HA 0.743 4.868 4.120 0.008 0.000 0.311 322 V C -1.221 174.723 176.094 -0.251 0.000 1.073 322 V CA -0.957 61.278 62.300 -0.109 0.000 0.921 322 V CB 2.156 34.009 31.823 0.050 0.000 1.009 322 V HN 0.749 nan 8.190 nan 0.000 0.426 323 K N 4.900 125.013 120.400 -0.478 0.000 2.389 323 K HA 0.690 5.015 4.320 0.008 0.000 0.261 323 K C -1.696 174.699 176.600 -0.342 0.000 1.014 323 K CA -0.267 55.699 56.287 -0.535 0.000 0.920 323 K CB 1.361 33.182 32.500 -1.132 0.000 1.149 323 K HN 0.464 nan 8.250 nan 0.000 0.444 324 V N 4.566 124.334 119.914 -0.245 0.000 2.487 324 V HA 0.674 4.799 4.120 0.008 0.000 0.298 324 V C 0.945 176.953 176.094 -0.144 0.000 1.028 324 V CA 0.165 62.355 62.300 -0.184 0.000 0.860 324 V CB 0.775 32.476 31.823 -0.203 0.000 0.991 324 V HN 1.024 nan 8.190 nan 0.000 0.427 325 G N 4.720 113.458 108.800 -0.104 0.000 2.574 325 G HA2 -0.296 3.668 3.960 0.008 0.000 0.301 325 G HA3 -0.296 3.668 3.960 0.008 0.000 0.301 325 G C 0.501 175.364 174.900 -0.061 0.000 1.166 325 G CA 0.676 45.731 45.100 -0.074 0.000 0.971 325 G HN 0.948 nan 8.290 nan 0.000 0.542 326 D N 0.502 120.869 120.400 -0.055 0.000 2.469 326 D HA 0.194 4.838 4.640 0.008 0.000 0.213 326 D C 0.355 176.634 176.300 -0.035 0.000 1.135 326 D CA 0.205 54.185 54.000 -0.033 0.000 0.834 326 D CB 0.361 41.150 40.800 -0.017 0.000 1.009 326 D HN 0.374 nan 8.370 nan 0.000 0.507 327 K N 1.127 121.487 120.400 -0.066 0.000 2.164 327 K HA 0.364 4.689 4.320 0.008 0.000 0.258 327 K C -0.458 176.087 176.600 -0.093 0.000 0.951 327 K CA -0.448 55.799 56.287 -0.066 0.000 0.844 327 K CB 2.525 34.971 32.500 -0.091 0.000 1.099 327 K HN 0.092 nan 8.250 nan 0.000 0.435 328 E N 3.846 124.018 120.200 -0.046 0.000 2.114 328 E HA 0.338 4.692 4.350 0.008 0.000 0.266 328 E C -0.999 175.611 176.600 0.016 0.000 0.896 328 E CA -0.380 55.999 56.400 -0.036 0.000 0.750 328 E CB 0.663 30.384 29.700 0.034 0.000 1.121 328 E HN 0.386 nan 8.360 nan 0.000 0.413 329 L N 3.990 125.224 121.223 0.018 0.000 2.279 329 L HA 0.669 5.013 4.340 0.008 0.000 0.262 329 L C -0.564 176.519 176.870 0.354 0.000 1.019 329 L CA -1.244 53.665 54.840 0.115 0.000 0.823 329 L CB 1.269 43.319 42.059 -0.015 0.000 1.358 329 L HN 0.515 nan 8.230 nan 0.000 0.432 330 F N -1.504 118.617 119.950 0.285 0.000 2.613 330 F HA 0.830 5.363 4.527 0.010 0.000 0.314 330 F C -0.642 175.107 175.800 -0.085 0.000 1.075 330 F CA -0.675 57.429 58.000 0.174 0.000 0.945 330 F CB 1.974 41.007 39.000 0.056 0.000 1.310 330 F HN 0.335 nan 8.300 nan 0.000 0.467 331 T N 1.070 115.592 114.554 -0.054 0.000 2.900 331 T HA 0.326 4.681 4.350 0.008 0.000 0.295 331 T C -0.181 174.561 174.700 0.070 0.000 1.044 331 T CA -0.543 61.325 62.100 -0.386 0.000 0.995 331 T CB 1.099 69.422 68.868 -0.909 0.000 1.072 331 T HN 0.909 nan 8.240 nan 0.000 0.473 332 N N 2.446 121.172 118.700 0.043 0.000 2.230 332 N HA 0.060 4.805 4.740 0.008 0.000 0.202 332 N C -0.217 175.371 175.510 0.129 0.000 1.119 332 N CA -0.369 52.775 53.050 0.156 0.000 0.851 332 N CB 0.195 38.765 38.487 0.139 0.000 0.990 332 N HN 0.286 nan 8.380 nan 0.000 0.497 333 R N 0.817 121.348 120.500 0.052 0.000 2.242 333 R HA 0.088 4.432 4.340 0.008 0.000 0.334 333 R C 0.251 176.677 176.300 0.210 0.000 1.071 333 R CA -0.542 55.594 56.100 0.060 0.000 0.922 333 R CB -0.249 30.043 30.300 -0.014 0.000 1.023 333 R HN 0.213 nan 8.270 nan 0.000 0.458 334 W N 1.796 123.074 121.300 -0.036 0.000 2.374 334 W HA -0.092 4.570 4.660 0.003 0.000 0.288 334 W C 1.340 177.825 176.519 -0.056 0.000 1.218 334 W CA 0.301 57.624 57.345 -0.036 0.000 1.245 334 W CB -0.571 28.884 29.460 -0.007 0.000 1.126 334 W HN 0.497 nan 8.180 nan 0.000 0.545 335 N N 0.169 118.979 118.700 0.182 0.000 2.205 335 N HA -0.141 4.604 4.740 0.008 0.000 0.186 335 N C 1.769 177.309 175.510 0.049 0.000 1.015 335 N CA 1.201 54.305 53.050 0.090 0.000 0.862 335 N CB -0.848 37.680 38.487 0.067 0.000 0.986 335 N HN 0.205 nan 8.380 nan 0.000 0.429 336 L N 0.896 122.154 121.223 0.058 0.000 2.395 336 L HA -0.073 4.272 4.340 0.008 0.000 0.218 336 L C 2.187 179.029 176.870 -0.048 0.000 1.130 336 L CA 0.457 55.344 54.840 0.079 0.000 0.826 336 L CB -0.170 41.964 42.059 0.125 0.000 0.941 336 L HN 0.191 nan 8.230 nan 0.000 0.451 337 Q N -0.202 119.449 119.800 -0.248 0.000 2.002 337 Q HA -0.220 4.124 4.340 0.008 0.000 0.204 337 Q C 2.431 178.166 176.000 -0.442 0.000 0.988 337 Q CA 2.206 57.574 55.803 -0.726 0.000 0.843 337 Q CB -0.252 28.075 28.738 -0.685 0.000 0.908 337 Q HN 0.584 nan 8.270 nan 0.000 0.420 338 S N 0.557 116.130 115.700 -0.212 0.000 2.406 338 S HA -0.048 4.427 4.470 0.008 0.000 0.228 338 S C 2.011 176.571 174.600 -0.067 0.000 1.020 338 S CA 0.591 58.724 58.200 -0.112 0.000 0.965 338 S CB -0.432 62.719 63.200 -0.081 0.000 0.798 338 S HN 0.243 nan 8.310 nan 0.000 0.488 339 L N 0.630 121.815 121.223 -0.063 0.000 2.027 339 L HA -0.003 4.341 4.340 0.008 0.000 0.206 339 L C 2.640 179.545 176.870 0.057 0.000 1.074 339 L CA 1.195 55.975 54.840 -0.099 0.000 0.745 339 L CB -0.718 41.264 42.059 -0.127 0.000 0.898 339 L HN 0.300 nan 8.230 nan 0.000 0.433 340 L N -0.661 120.689 121.223 0.211 0.000 2.093 340 L HA -0.207 4.138 4.340 0.008 0.000 0.208 340 L C 2.543 179.584 176.870 0.286 0.000 1.085 340 L CA 0.638 55.694 54.840 0.360 0.000 0.755 340 L CB -0.337 42.003 42.059 0.469 0.000 0.904 340 L HN 0.229 nan 8.230 nan 0.000 0.435 341 L N -0.806 120.546 121.223 0.215 0.000 2.093 341 L HA -0.156 4.189 4.340 0.008 0.000 0.208 341 L C 2.580 179.523 176.870 0.122 0.000 1.085 341 L CA 1.603 56.564 54.840 0.201 0.000 0.755 341 L CB -0.355 41.803 42.059 0.165 0.000 0.904 341 L HN 0.071 nan 8.230 nan 0.000 0.435 342 S N -0.387 115.354 115.700 0.069 0.000 2.368 342 S HA -0.148 4.327 4.470 0.008 0.000 0.225 342 S C 2.082 176.718 174.600 0.059 0.000 1.030 342 S CA 1.085 59.304 58.200 0.032 0.000 0.999 342 S CB -0.514 62.667 63.200 -0.032 0.000 0.844 342 S HN 0.652 nan 8.310 nan 0.000 0.459 343 A N 1.079 123.964 122.820 0.109 0.000 1.930 343 A HA -0.169 4.156 4.320 0.008 0.000 0.217 343 A C 2.084 179.746 177.584 0.131 0.000 1.175 343 A CA 1.637 53.772 52.037 0.163 0.000 0.627 343 A CB -0.613 18.587 19.000 0.334 0.000 0.815 343 A HN 0.576 nan 8.150 nan 0.000 0.443 344 Q N -0.302 119.579 119.800 0.135 0.000 2.046 344 Q HA -0.116 4.229 4.340 0.008 0.000 0.200 344 Q C 1.947 177.997 176.000 0.084 0.000 0.975 344 Q CA 1.654 57.523 55.803 0.110 0.000 0.836 344 Q CB -0.232 28.586 28.738 0.133 0.000 0.896 344 Q HN 0.695 nan 8.270 nan 0.000 0.428 345 I N 0.715 121.333 120.570 0.080 0.000 2.226 345 I HA -0.224 3.951 4.170 0.008 0.000 0.245 345 I C 2.336 178.480 176.117 0.046 0.000 1.100 345 I CA 1.673 63.008 61.300 0.058 0.000 1.374 345 I CB -0.355 37.674 38.000 0.050 0.000 1.057 345 I HN 0.394 nan 8.210 nan 0.000 0.413 346 T N -1.977 112.605 114.554 0.047 0.000 3.100 346 T HA 0.219 4.574 4.350 0.008 0.000 0.253 346 T C 1.470 176.195 174.700 0.041 0.000 1.118 346 T CA 0.415 62.538 62.100 0.038 0.000 1.058 346 T CB 0.203 69.089 68.868 0.031 0.000 0.953 346 T HN 0.544 nan 8.240 nan 0.000 0.515 347 G N 1.728 110.558 108.800 0.050 0.000 2.198 347 G HA2 -0.249 3.716 3.960 0.008 0.000 0.257 347 G HA3 -0.249 3.716 3.960 0.008 0.000 0.257 347 G C -0.011 174.918 174.900 0.049 0.000 1.042 347 G CA 0.182 45.309 45.100 0.045 0.000 0.791 347 G HN 0.585 nan 8.290 nan 0.000 0.502 348 M N 0.381 120.023 119.600 0.070 0.000 2.232 348 M HA 0.290 4.775 4.480 0.008 0.000 0.321 348 M C 0.818 177.158 176.300 0.066 0.000 1.101 348 M CA 0.627 55.977 55.300 0.084 0.000 1.181 348 M CB 0.485 33.171 32.600 0.143 0.000 1.432 348 M HN 0.123 nan 8.290 nan 0.000 0.457 349 T N 2.502 117.085 114.554 0.049 0.000 2.767 349 T HA 0.491 4.846 4.350 0.008 0.000 0.288 349 T C -0.455 174.241 174.700 -0.007 0.000 0.963 349 T CA -0.752 61.355 62.100 0.012 0.000 1.019 349 T CB 0.505 69.373 68.868 0.001 0.000 0.923 349 T HN 0.525 nan 8.240 nan 0.000 0.468 350 V N 1.478 121.356 119.914 -0.060 0.000 2.715 350 V HA 0.849 4.974 4.120 0.008 0.000 0.310 350 V C -0.227 175.759 176.094 -0.179 0.000 1.054 350 V CA -0.694 61.510 62.300 -0.160 0.000 0.928 350 V CB 2.067 33.753 31.823 -0.228 0.000 1.007 350 V HN 0.745 nan 8.190 nan 0.000 0.437 351 T N 5.337 119.761 114.554 -0.218 0.000 2.815 351 T HA 0.622 4.977 4.350 0.008 0.000 0.289 351 T C -0.302 174.256 174.700 -0.236 0.000 1.000 351 T CA -0.033 61.955 62.100 -0.187 0.000 0.958 351 T CB 0.754 69.545 68.868 -0.129 0.000 0.944 351 T HN 0.641 nan 8.240 nan 0.000 0.442 352 I N 3.754 124.165 120.570 -0.265 0.000 2.315 352 I HA 0.342 4.517 4.170 0.008 0.000 0.291 352 I C 0.251 176.248 176.117 -0.199 0.000 1.006 352 I CA -0.677 60.432 61.300 -0.319 0.000 1.265 352 I CB 1.087 38.742 38.000 -0.576 0.000 1.387 352 I HN 0.312 nan 8.210 nan 0.000 0.475 353 K N 4.586 124.917 120.400 -0.116 0.000 2.265 353 K HA 0.629 4.954 4.320 0.008 0.000 0.267 353 K C -0.455 176.129 176.600 -0.027 0.000 0.994 353 K CA -0.455 55.794 56.287 -0.065 0.000 0.860 353 K CB 1.929 34.405 32.500 -0.041 0.000 1.099 353 K HN 0.533 nan 8.250 nan 0.000 0.448 354 T N 1.041 115.572 114.554 -0.039 0.000 2.893 354 T HA 0.173 4.528 4.350 0.008 0.000 0.337 354 T C -0.320 174.361 174.700 -0.032 0.000 1.587 354 T CA -0.697 61.388 62.100 -0.025 0.000 1.066 354 T CB 1.080 69.937 68.868 -0.018 0.000 1.414 354 T HN 0.642 nan 8.240 nan 0.000 0.488 355 N N 1.290 119.978 118.700 -0.020 0.000 2.416 355 N HA 0.220 4.964 4.740 0.008 0.000 0.177 355 N C 0.969 176.486 175.510 0.012 0.000 1.036 355 N CA 0.511 53.559 53.050 -0.003 0.000 0.901 355 N CB 0.223 38.713 38.487 0.006 0.000 0.976 355 N HN 0.610 nan 8.380 nan 0.000 0.444 356 A N 0.516 123.319 122.820 -0.028 0.000 3.202 356 A HA 0.186 4.511 4.320 0.008 0.000 0.258 356 A C -0.094 177.325 177.584 -0.275 0.000 1.572 356 A CA -0.343 51.649 52.037 -0.074 0.000 1.241 356 A CB -0.650 18.271 19.000 -0.130 0.000 1.127 356 A HN 0.394 nan 8.150 nan 0.000 0.648 357 c N 2.921 121.474 118.600 -0.077 0.000 2.518 357 c HA 0.587 5.162 4.570 0.008 0.000 0.456 357 c C 0.088 174.179 174.090 0.001 0.000 1.016 357 c CA -0.135 56.141 56.329 -0.089 0.000 1.210 357 c CB -2.530 39.958 42.510 -0.037 0.000 1.542 357 c HN 0.865 nan 8.230 nan 0.000 0.545 358 H N 0.971 120.033 119.070 -0.014 0.000 2.987 358 H HA 0.405 4.966 4.556 0.008 0.000 0.316 358 H C -0.832 174.504 175.328 0.014 0.000 1.380 358 H CA -0.923 55.124 56.048 -0.001 0.000 1.160 358 H CB -0.151 29.616 29.762 0.008 0.000 1.865 358 H HN 0.168 nan 8.280 nan 0.000 0.521 359 N N 0.528 119.327 118.700 0.165 0.000 2.412 359 N HA 0.261 5.006 4.740 0.008 0.000 0.258 359 N C 1.202 176.831 175.510 0.199 0.000 1.236 359 N CA 2.064 55.189 53.050 0.126 0.000 0.882 359 N CB 0.826 39.381 38.487 0.113 0.000 1.066 359 N HN 1.124 nan 8.380 nan 0.000 0.465 360 G N 0.854 109.745 108.800 0.152 0.000 2.157 360 G HA2 -0.206 3.759 3.960 0.008 0.000 0.248 360 G HA3 -0.206 3.759 3.960 0.008 0.000 0.248 360 G C 0.512 175.539 174.900 0.211 0.000 0.979 360 G CA 0.077 45.325 45.100 0.246 0.000 0.650 360 G HN 0.858 nan 8.290 nan 0.000 0.529 361 G N -0.606 108.125 108.800 -0.115 0.000 2.476 361 G HA2 0.606 4.571 3.960 0.008 0.000 0.269 361 G HA3 0.606 4.571 3.960 0.008 0.000 0.269 361 G C 0.266 174.934 174.900 -0.386 0.000 1.195 361 G CA 0.841 45.719 45.100 -0.370 0.000 0.843 361 G HN 0.987 nan 8.290 nan 0.000 0.545 362 T N -0.684 113.568 114.554 -0.503 0.000 2.918 362 T HA 0.694 5.049 4.350 0.008 0.000 0.283 362 T C -0.522 174.035 174.700 -0.238 0.000 1.001 362 T CA -0.575 61.089 62.100 -0.727 0.000 1.041 362 T CB 0.447 68.877 68.868 -0.729 0.000 1.028 362 T HN 0.828 nan 8.240 nan 0.000 0.511 363 F N 0.591 120.328 119.950 -0.356 0.000 2.662 363 F HA 0.681 5.214 4.527 0.009 0.000 0.312 363 F C 0.124 175.850 175.800 -0.123 0.000 1.113 363 F CA -0.485 57.397 58.000 -0.196 0.000 0.951 363 F CB 1.439 40.341 39.000 -0.163 0.000 1.344 363 F HN 0.507 nan 8.300 nan 0.000 0.462 364 S N -1.594 114.086 115.700 -0.033 0.000 2.874 364 S HA 0.333 4.808 4.470 0.008 0.000 0.257 364 S C -0.774 173.864 174.600 0.064 0.000 0.975 364 S CA -0.368 57.775 58.200 -0.095 0.000 1.326 364 S CB -0.332 62.810 63.200 -0.096 0.000 1.215 364 S HN 0.709 nan 8.310 nan 0.000 0.679 365 E N 1.241 121.547 120.200 0.177 0.000 2.218 365 E HA 0.663 5.018 4.350 0.008 0.000 0.263 365 E C -1.559 175.096 176.600 0.092 0.000 0.879 365 E CA -0.706 55.758 56.400 0.108 0.000 0.762 365 E CB 2.409 32.138 29.700 0.048 0.000 1.166 365 E HN 0.215 nan 8.360 nan 0.000 0.415 366 V N 4.026 123.940 119.914 -0.001 0.000 2.888 366 V HA 0.481 4.606 4.120 0.008 0.000 0.309 366 V C -0.478 175.424 176.094 -0.320 0.000 1.114 366 V CA -0.777 61.388 62.300 -0.224 0.000 0.940 366 V CB 2.067 33.667 31.823 -0.372 0.000 1.021 366 V HN 0.607 nan 8.190 nan 0.000 0.426 367 I N 3.554 123.903 120.570 -0.368 0.000 2.378 367 I HA 0.504 4.679 4.170 0.008 0.000 0.291 367 I C -1.204 174.706 176.117 -0.345 0.000 0.992 367 I CA -0.229 60.932 61.300 -0.232 0.000 1.154 367 I CB 1.521 39.457 38.000 -0.106 0.000 1.315 367 I HN 0.444 nan 8.210 nan 0.000 0.448 368 F N 6.000 125.959 119.950 0.014 0.000 2.411 368 F HA 0.587 5.118 4.527 0.007 0.000 0.352 368 F C 0.536 176.341 175.800 0.008 0.000 1.123 368 F CA -0.566 57.442 58.000 0.013 0.000 1.044 368 F CB 1.061 40.074 39.000 0.021 0.000 1.135 368 F HN 0.399 nan 8.300 nan 0.000 0.461 369 R N 0.000 120.593 120.500 0.155 0.000 2.786 369 R HA 0.000 4.345 4.340 0.008 0.000 0.208 369 R CA 0.000 56.158 56.100 0.097 0.000 0.921 369 R CB 0.000 30.330 30.300 0.050 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535