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_H 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 0.298 nan 4.420 nan 0.000 0.269 302 P C -0.717 176.556 177.300 -0.044 0.000 1.209 302 P CA -0.205 62.878 63.100 -0.028 0.000 0.776 302 P CB 0.571 32.258 31.700 -0.021 0.000 0.876 303 D N 0.779 121.150 120.400 -0.049 0.000 2.443 303 D HA 0.004 4.645 4.640 0.000 0.000 0.239 303 D C 0.950 177.207 176.300 -0.072 0.000 1.136 303 D CA -0.138 53.821 54.000 -0.068 0.000 0.879 303 D CB 0.632 41.394 40.800 -0.063 0.000 1.195 303 D HN 0.381 nan 8.370 nan 0.000 0.443 304 c N 2.415 120.955 118.600 -0.099 0.000 2.378 304 c HA 0.448 5.018 4.570 0.000 0.000 0.389 304 c C 0.228 174.254 174.090 -0.107 0.000 1.394 304 c CA 0.109 56.378 56.329 -0.100 0.000 2.275 304 c CB 0.499 42.934 42.510 -0.125 0.000 2.567 304 c HN 0.422 nan 8.230 nan 0.000 0.556 305 V N 1.002 120.832 119.914 -0.139 0.000 3.077 305 V HA 0.575 4.695 4.120 0.000 0.000 0.299 305 V C -1.329 174.679 176.094 -0.143 0.000 1.276 305 V CA 0.048 62.270 62.300 -0.130 0.000 0.993 305 V CB 2.239 33.977 31.823 -0.142 0.000 1.076 305 V HN 0.446 nan 8.190 nan 0.000 0.434 306 T N 3.999 118.485 114.554 -0.112 0.000 2.886 306 T HA 0.940 5.290 4.350 0.000 0.000 0.292 306 T C -0.153 174.494 174.700 -0.088 0.000 1.012 306 T CA 0.147 62.184 62.100 -0.106 0.000 0.982 306 T CB 1.374 70.192 68.868 -0.082 0.000 1.018 306 T HN 1.608 nan 8.240 nan 0.000 0.451 307 G N 2.063 110.811 108.800 -0.087 0.000 2.327 307 G HA2 0.390 4.350 3.960 0.000 0.000 0.291 307 G HA3 0.390 4.350 3.960 0.000 0.000 0.291 307 G C -1.942 172.923 174.900 -0.058 0.000 1.290 307 G CA -0.939 44.122 45.100 -0.065 0.000 0.857 307 G HN 0.499 nan 8.290 nan 0.000 0.520 308 K N -0.040 120.336 120.400 -0.040 0.000 2.154 308 K HA 0.526 4.846 4.320 0.000 0.000 0.264 308 K C 0.274 176.851 176.600 -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 -0.007 0.000 1.002 308 K HN 0.352 nan 8.250 nan 0.000 0.469 309 V N 4.011 123.913 119.914 -0.020 0.000 2.470 309 V HA -0.029 4.091 4.120 0.000 0.000 0.276 309 V C 1.519 177.590 176.094 -0.039 0.000 1.040 309 V CA 0.145 62.422 62.300 -0.039 0.000 1.008 309 V CB 0.558 32.392 31.823 0.018 0.000 0.990 309 V HN 0.611 nan 8.190 nan 0.000 0.477 310 E N 4.134 124.272 120.200 -0.104 0.000 2.076 310 E HA 0.016 4.366 4.350 0.000 0.000 0.190 310 E C 0.036 176.658 176.600 0.038 0.000 0.979 310 E CA 1.199 57.567 56.400 -0.054 0.000 0.807 310 E CB 0.149 29.792 29.700 -0.096 0.000 0.761 310 E HN 0.867 nan 8.360 nan 0.000 0.454 311 Y N -2.436 117.863 120.300 -0.002 0.000 2.677 311 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 311 Y C -0.617 175.259 175.900 -0.040 0.000 1.196 311 Y CA -1.237 56.858 58.100 -0.009 0.000 1.059 311 Y CB 0.800 39.251 38.460 -0.015 0.000 1.315 311 Y HN -0.165 nan 8.280 nan 0.000 0.455 312 T N -0.578 114.092 114.554 0.192 0.000 2.916 312 T HA 0.712 5.062 4.350 0.000 0.000 0.292 312 T C -1.449 173.207 174.700 -0.074 0.000 1.064 312 T CA -1.039 61.012 62.100 -0.082 0.000 1.011 312 T CB 2.479 71.244 68.868 -0.172 0.000 1.152 312 T HN 0.909 nan 8.240 nan 0.000 0.510 313 K N 0.739 120.919 120.400 -0.367 0.000 2.535 313 K HA 0.367 4.687 4.320 0.000 0.000 0.251 313 K C -2.118 174.365 176.600 -0.196 0.000 0.942 313 K CA -0.823 55.377 56.287 -0.145 0.000 0.798 313 K CB 2.246 34.739 32.500 -0.011 0.000 1.267 313 K HN 0.778 nan 8.250 nan 0.000 0.434 314 Y N 4.234 124.519 120.300 -0.026 0.000 2.350 314 Y HA 0.309 4.859 4.550 0.000 0.000 0.340 314 Y C -0.395 175.553 175.900 0.079 0.000 1.006 314 Y CA -0.194 58.001 58.100 0.158 0.000 1.166 314 Y CB 0.739 39.335 38.460 0.226 0.000 1.168 314 Y HN 0.549 nan 8.280 nan 0.000 0.502 315 N N 4.097 122.697 118.700 -0.166 0.000 2.489 315 N HA 0.022 4.762 4.740 0.000 0.000 0.284 315 N C 0.457 175.930 175.510 -0.061 0.000 1.158 315 N CA -0.233 52.764 53.050 -0.089 0.000 0.965 315 N CB 1.304 39.709 38.487 -0.137 0.000 1.195 315 N HN 0.831 nan 8.380 nan 0.000 0.506 316 D N 0.187 120.594 120.400 0.011 0.000 2.190 316 D HA -0.194 4.446 4.640 0.000 0.000 0.200 316 D C 0.381 176.688 176.300 0.012 0.000 0.992 316 D CA 1.318 55.344 54.000 0.044 0.000 0.854 316 D CB 0.066 40.879 40.800 0.021 0.000 0.936 316 D HN 0.598 nan 8.370 nan 0.000 0.462 317 D N -1.042 119.327 120.400 -0.053 0.000 2.325 317 D HA -0.019 4.621 4.640 0.000 0.000 0.234 317 D C -0.068 176.185 176.300 -0.077 0.000 1.122 317 D CA 0.080 54.047 54.000 -0.055 0.000 0.850 317 D CB -0.296 40.455 40.800 -0.081 0.000 0.921 317 D HN 0.166 nan 8.370 nan 0.000 0.513 318 D N -0.299 120.016 120.400 -0.141 0.000 3.059 318 D HA -0.171 4.469 4.640 0.000 0.000 0.220 318 D C 0.172 176.301 176.300 -0.285 0.000 1.169 318 D CA 1.448 55.287 54.000 -0.268 0.000 0.902 318 D CB -2.081 38.712 40.800 -0.012 0.000 1.116 318 D HN 0.579 nan 8.370 nan 0.000 0.417 319 T N -2.383 112.041 114.554 -0.216 0.000 2.824 319 T HA 0.591 4.941 4.350 0.000 0.000 0.277 319 T C -0.137 174.544 174.700 -0.032 0.000 0.975 319 T CA -0.757 61.308 62.100 -0.059 0.000 0.966 319 T CB 1.884 70.762 68.868 0.017 0.000 1.054 319 T HN 0.053 nan 8.240 nan 0.000 0.533 320 F N 0.230 120.142 119.950 -0.062 0.000 2.557 320 F HA 0.515 5.042 4.527 0.000 0.000 0.316 320 F C -0.358 175.518 175.800 0.126 0.000 1.141 320 F CA -0.509 57.485 58.000 -0.010 0.000 0.922 320 F CB 2.058 41.070 39.000 0.020 0.000 1.194 320 F HN 0.735 nan 8.300 nan 0.000 0.443 321 T N 5.207 119.680 114.554 -0.134 0.000 2.902 321 T HA 0.635 4.985 4.350 0.000 0.000 0.283 321 T C -1.280 173.345 174.700 -0.126 0.000 1.009 321 T CA -0.503 61.603 62.100 0.009 0.000 1.051 321 T CB 1.693 70.587 68.868 0.043 0.000 0.999 321 T HN 0.473 nan 8.240 nan 0.000 0.474 322 V N 2.823 122.744 119.914 0.013 0.000 2.789 322 V HA 0.653 4.773 4.120 0.000 0.000 0.311 322 V C -1.095 174.869 176.094 -0.216 0.000 1.073 322 V CA -0.909 61.340 62.300 -0.085 0.000 0.921 322 V CB 1.993 33.854 31.823 0.063 0.000 1.009 322 V HN 0.810 nan 8.190 nan 0.000 0.426 323 K N 4.847 124.975 120.400 -0.454 0.000 2.307 323 K HA 0.777 5.097 4.320 0.000 0.000 0.263 323 K C -1.810 174.591 176.600 -0.333 0.000 0.973 323 K CA -0.470 55.515 56.287 -0.503 0.000 0.846 323 K CB 1.740 33.640 32.500 -1.001 0.000 1.100 323 K HN 0.560 nan 8.250 nan 0.000 0.438 324 V N 4.011 123.785 119.914 -0.234 0.000 2.638 324 V HA 0.513 4.634 4.120 0.000 0.000 0.306 324 V C 0.753 176.762 176.094 -0.142 0.000 1.052 324 V CA 0.098 62.291 62.300 -0.179 0.000 0.885 324 V CB 1.017 32.726 31.823 -0.190 0.000 0.999 324 V HN 1.155 nan 8.190 nan 0.000 0.424 325 G N 4.532 113.268 108.800 -0.107 0.000 2.596 325 G HA2 -0.291 3.669 3.960 0.000 0.000 0.304 325 G HA3 -0.291 3.669 3.960 0.000 0.000 0.304 325 G C 0.449 175.307 174.900 -0.070 0.000 1.189 325 G CA 0.698 45.752 45.100 -0.078 0.000 0.986 325 G HN 1.022 nan 8.290 nan 0.000 0.548 326 D N 0.688 121.053 120.400 -0.058 0.000 2.395 326 D HA 0.220 4.860 4.640 0.000 0.000 0.213 326 D C 0.438 176.715 176.300 -0.039 0.000 1.110 326 D CA 0.291 54.268 54.000 -0.038 0.000 0.835 326 D CB 0.308 41.095 40.800 -0.021 0.000 0.965 326 D HN 0.347 nan 8.370 nan 0.000 0.505 327 K N 0.817 121.176 120.400 -0.068 0.000 2.203 327 K HA 0.380 4.700 4.320 0.000 0.000 0.251 327 K C -0.531 176.020 176.600 -0.081 0.000 0.944 327 K CA -0.495 55.755 56.287 -0.062 0.000 0.829 327 K CB 2.509 34.958 32.500 -0.085 0.000 1.125 327 K HN 0.052 nan 8.250 nan 0.000 0.430 328 E N 3.115 123.296 120.200 -0.032 0.000 2.114 328 E HA 0.259 4.609 4.350 0.000 0.000 0.266 328 E C -1.001 175.624 176.600 0.043 0.000 0.896 328 E CA -0.627 55.764 56.400 -0.014 0.000 0.750 328 E CB 0.729 30.459 29.700 0.051 0.000 1.121 328 E HN 0.154 nan 8.360 nan 0.000 0.413 329 L N 4.002 125.259 121.223 0.057 0.000 2.301 329 L HA 0.609 4.949 4.340 0.000 0.000 0.264 329 L C -0.351 176.744 176.870 0.375 0.000 1.016 329 L CA -0.924 54.015 54.840 0.165 0.000 0.821 329 L CB 0.964 43.058 42.059 0.057 0.000 1.346 329 L HN 0.485 nan 8.230 nan 0.000 0.429 330 F N -1.595 118.501 119.950 0.243 0.000 2.603 330 F HA 0.836 5.363 4.527 0.000 0.000 0.317 330 F C -0.391 175.248 175.800 -0.269 0.000 1.066 330 F CA -0.656 57.393 58.000 0.081 0.000 0.941 330 F CB 2.018 41.020 39.000 0.003 0.000 1.291 330 F HN 0.390 nan 8.300 nan 0.000 0.472 331 T N 0.199 114.544 114.554 -0.348 0.000 2.906 331 T HA 0.349 4.699 4.350 0.000 0.000 0.295 331 T C -0.358 174.284 174.700 -0.097 0.000 1.061 331 T CA -0.489 61.219 62.100 -0.654 0.000 1.000 331 T CB 1.271 69.515 68.868 -1.039 0.000 1.103 331 T HN 0.944 nan 8.240 nan 0.000 0.486 332 N N 1.681 120.316 118.700 -0.107 0.000 2.204 332 N HA 0.123 4.863 4.740 0.000 0.000 0.219 332 N C -0.184 175.297 175.510 -0.048 0.000 1.151 332 N CA -0.763 52.288 53.050 0.003 0.000 0.867 332 N CB 0.447 38.970 38.487 0.061 0.000 1.043 332 N HN 0.080 nan 8.380 nan 0.000 0.516 333 R N 1.305 121.745 120.500 -0.099 0.000 2.220 333 R HA 0.255 4.595 4.340 0.000 0.000 0.340 333 R C 0.850 177.115 176.300 -0.057 0.000 1.076 333 R CA -0.150 55.908 56.100 -0.070 0.000 0.920 333 R CB 0.854 31.108 30.300 -0.077 0.000 1.062 333 R HN 0.241 nan 8.270 nan 0.000 0.469 334 A N 3.615 126.412 122.820 -0.040 0.000 1.948 334 A HA -0.251 4.069 4.320 0.000 0.000 0.220 334 A C 1.557 179.104 177.584 -0.062 0.000 1.177 334 A CA 1.470 53.482 52.037 -0.042 0.000 0.636 334 A CB -0.201 18.791 19.000 -0.013 0.000 0.815 334 A HN 0.575 nan 8.150 nan 0.000 0.449 335 N N -0.051 118.624 118.700 -0.042 0.000 2.272 335 N HA -0.088 4.652 4.740 0.000 0.000 0.185 335 N C 1.373 176.859 175.510 -0.040 0.000 1.014 335 N CA 1.021 54.049 53.050 -0.037 0.000 0.870 335 N CB -0.470 38.008 38.487 -0.015 0.000 0.975 335 N HN 0.551 nan 8.380 nan 0.000 0.433 336 L N 0.719 121.924 121.223 -0.030 0.000 2.395 336 L HA -0.054 4.286 4.340 0.000 0.000 0.218 336 L C 2.105 178.921 176.870 -0.090 0.000 1.130 336 L CA 0.430 55.286 54.840 0.026 0.000 0.826 336 L CB -0.156 41.960 42.059 0.095 0.000 0.941 336 L HN 0.193 nan 8.230 nan 0.000 0.451 337 Q N -0.158 119.457 119.800 -0.308 0.000 2.002 337 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 337 Q C 2.405 178.138 176.000 -0.446 0.000 0.988 337 Q CA 2.160 57.489 55.803 -0.790 0.000 0.843 337 Q CB -0.238 28.053 28.738 -0.745 0.000 0.908 337 Q HN 0.570 nan 8.270 nan 0.000 0.420 338 S N 0.545 116.115 115.700 -0.217 0.000 2.428 338 S HA -0.021 4.450 4.470 0.000 0.000 0.230 338 S C 2.005 176.564 174.600 -0.067 0.000 1.014 338 S CA 0.457 58.593 58.200 -0.107 0.000 0.957 338 S CB -0.386 62.766 63.200 -0.079 0.000 0.784 338 S HN 0.228 nan 8.310 nan 0.000 0.499 339 L N 0.627 121.803 121.223 -0.079 0.000 2.017 339 L HA -0.033 4.307 4.340 0.000 0.000 0.208 339 L C 2.596 179.481 176.870 0.025 0.000 1.073 339 L CA 1.261 56.021 54.840 -0.133 0.000 0.745 339 L CB -0.714 41.232 42.059 -0.188 0.000 0.894 339 L HN 0.303 nan 8.230 nan 0.000 0.432 340 L N -0.771 120.580 121.223 0.212 0.000 2.093 340 L HA -0.208 4.132 4.340 0.000 0.000 0.208 340 L C 2.531 179.580 176.870 0.299 0.000 1.085 340 L CA 0.642 55.709 54.840 0.378 0.000 0.755 340 L CB -0.350 42.010 42.059 0.502 0.000 0.904 340 L HN 0.209 nan 8.230 nan 0.000 0.435 341 L N -0.715 120.657 121.223 0.248 0.000 2.046 341 L HA -0.187 4.153 4.340 0.000 0.000 0.208 341 L C 2.600 179.547 176.870 0.129 0.000 1.077 341 L CA 1.682 56.656 54.840 0.222 0.000 0.747 341 L CB -0.344 41.833 42.059 0.196 0.000 0.896 341 L HN 0.109 nan 8.230 nan 0.000 0.432 342 S N -0.329 115.412 115.700 0.068 0.000 2.382 342 S HA -0.144 4.326 4.470 0.000 0.000 0.228 342 S C 2.100 176.732 174.600 0.053 0.000 1.027 342 S CA 1.011 59.229 58.200 0.029 0.000 0.991 342 S CB -0.586 62.592 63.200 -0.037 0.000 0.823 342 S HN 0.641 nan 8.310 nan 0.000 0.469 343 A N 1.302 124.182 122.820 0.100 0.000 1.933 343 A HA -0.195 4.125 4.320 0.000 0.000 0.218 343 A C 2.125 179.786 177.584 0.128 0.000 1.175 343 A CA 1.690 53.824 52.037 0.162 0.000 0.628 343 A CB -0.641 18.565 19.000 0.343 0.000 0.814 343 A HN 0.566 nan 8.150 nan 0.000 0.444 344 Q N -0.350 119.529 119.800 0.133 0.000 2.016 344 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 344 Q C 1.972 178.021 176.000 0.081 0.000 0.978 344 Q CA 1.627 57.493 55.803 0.106 0.000 0.833 344 Q CB -0.243 28.572 28.738 0.127 0.000 0.895 344 Q HN 0.679 nan 8.270 nan 0.000 0.427 345 I N 0.822 121.439 120.570 0.078 0.000 2.264 345 I HA -0.229 3.942 4.170 0.000 0.000 0.248 345 I C 1.880 178.025 176.117 0.045 0.000 1.111 345 I CA 1.671 63.005 61.300 0.058 0.000 1.382 345 I CB -0.210 37.821 38.000 0.051 0.000 1.060 345 I HN 0.390 nan 8.210 nan 0.000 0.418 346 T N -2.324 112.257 114.554 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 0.040 0.000 1.039 346 T CA 0.181 62.303 62.100 0.036 0.000 0.928 346 T CB 0.332 69.217 68.868 0.028 0.000 1.029 346 T HN 0.490 nan 8.240 nan 0.000 0.554 347 G N 2.159 110.987 108.800 0.046 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 0.042 174.969 174.900 0.044 0.000 1.036 347 G CA 0.363 45.487 45.100 0.040 0.000 0.824 347 G HN 0.612 nan 8.290 nan 0.000 0.504 348 M N 0.066 119.704 119.600 0.064 0.000 2.226 348 M HA 0.294 4.774 4.480 0.000 0.000 0.324 348 M C 0.836 177.168 176.300 0.053 0.000 1.112 348 M CA 0.476 55.821 55.300 0.075 0.000 1.176 348 M CB 0.508 33.190 32.600 0.136 0.000 1.430 348 M HN 0.100 nan 8.290 nan 0.000 0.462 349 T N 2.312 116.888 114.554 0.036 0.000 2.771 349 T HA 0.477 4.827 4.350 0.000 0.000 0.291 349 T C -0.430 174.254 174.700 -0.026 0.000 0.954 349 T CA -0.754 61.345 62.100 -0.002 0.000 1.045 349 T CB 0.423 69.286 68.868 -0.009 0.000 0.917 349 T HN 0.520 nan 8.240 nan 0.000 0.484 350 V N 1.586 121.452 119.914 -0.079 0.000 2.667 350 V HA 0.830 4.950 4.120 0.000 0.000 0.308 350 V C -0.173 175.801 176.094 -0.199 0.000 1.048 350 V CA -0.690 61.500 62.300 -0.183 0.000 0.928 350 V CB 1.969 33.648 31.823 -0.241 0.000 1.004 350 V HN 0.748 nan 8.190 nan 0.000 0.444 351 T N 6.183 120.593 114.554 -0.240 0.000 2.791 351 T HA 0.599 4.949 4.350 0.000 0.000 0.288 351 T C -0.319 174.216 174.700 -0.275 0.000 0.999 351 T CA -0.210 61.764 62.100 -0.209 0.000 0.952 351 T CB 0.803 69.581 68.868 -0.149 0.000 0.938 351 T HN 0.596 nan 8.240 nan 0.000 0.444 352 I N 3.668 124.052 120.570 -0.310 0.000 2.331 352 I HA 0.364 4.534 4.170 0.000 0.000 0.292 352 I C 0.422 176.391 176.117 -0.248 0.000 0.998 352 I CA -0.619 60.441 61.300 -0.401 0.000 1.267 352 I CB 1.075 38.703 38.000 -0.622 0.000 1.386 352 I HN 0.446 nan 8.210 nan 0.000 0.476 353 K N 3.933 124.233 120.400 -0.167 0.000 2.235 353 K HA 0.617 4.937 4.320 0.000 0.000 0.266 353 K C -0.333 176.233 176.600 -0.056 0.000 0.980 353 K CA -0.429 55.801 56.287 -0.096 0.000 0.849 353 K CB 2.078 34.540 32.500 -0.063 0.000 1.098 353 K HN 0.633 nan 8.250 nan 0.000 0.445 354 T N 1.118 115.637 114.554 -0.058 0.000 2.957 354 T HA 0.181 4.531 4.350 0.000 0.000 0.336 354 T C -0.217 174.460 174.700 -0.037 0.000 1.462 354 T CA -0.657 61.421 62.100 -0.036 0.000 1.073 354 T CB 1.143 69.991 68.868 -0.033 0.000 1.319 354 T HN 0.626 nan 8.240 nan 0.000 0.485 355 N N 1.477 120.165 118.700 -0.021 0.000 2.300 355 N HA 0.190 4.930 4.740 0.000 0.000 0.179 355 N C 1.138 176.656 175.510 0.013 0.000 1.016 355 N CA 0.664 53.713 53.050 -0.001 0.000 0.876 355 N CB 0.142 38.635 38.487 0.010 0.000 0.979 355 N HN 0.646 nan 8.380 nan 0.000 0.432 356 A N 0.521 123.327 122.820 -0.023 0.000 3.029 356 A HA 0.127 4.447 4.320 0.000 0.000 0.251 356 A C 0.087 177.500 177.584 -0.286 0.000 1.749 356 A CA -0.180 51.812 52.037 -0.076 0.000 1.386 356 A CB -0.896 18.029 19.000 -0.126 0.000 1.043 356 A HN 0.434 nan 8.150 nan 0.000 0.638 357 c N 2.926 121.475 118.600 -0.085 0.000 2.518 357 c HA 0.554 5.124 4.570 0.000 0.000 0.456 357 c C 0.144 174.224 174.090 -0.016 0.000 1.016 357 c CA -0.253 56.019 56.329 -0.096 0.000 1.210 357 c CB -2.573 39.914 42.510 -0.039 0.000 1.542 357 c HN 0.854 nan 8.230 nan 0.000 0.545 358 H N 0.637 119.712 119.070 0.008 0.000 3.014 358 H HA 0.464 5.020 4.556 0.000 0.000 0.337 358 H C -0.750 174.600 175.328 0.036 0.000 1.320 358 H CA -0.939 55.120 56.048 0.017 0.000 1.128 358 H CB -0.158 29.618 29.762 0.023 0.000 1.862 358 H HN 0.120 nan 8.280 nan 0.000 0.536 359 N N 0.341 119.147 118.700 0.176 0.000 2.412 359 N HA 0.285 5.025 4.740 0.000 0.000 0.258 359 N C 1.401 177.042 175.510 0.218 0.000 1.236 359 N CA 2.007 55.139 53.050 0.137 0.000 0.882 359 N CB 0.704 39.262 38.487 0.118 0.000 1.066 359 N HN 1.122 nan 8.380 nan 0.000 0.465 360 G N 0.440 109.344 108.800 0.174 0.000 2.179 360 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 360 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 360 G C 0.561 175.647 174.900 0.309 0.000 0.977 360 G CA 0.202 45.456 45.100 0.256 0.000 0.641 360 G HN 0.879 nan 8.290 nan 0.000 0.533 361 G N 0.191 108.967 108.800 -0.040 0.000 2.527 361 G HA2 0.637 4.598 3.960 0.000 0.000 0.248 361 G HA3 0.637 4.598 3.960 0.000 0.000 0.248 361 G C 0.659 175.426 174.900 -0.223 0.000 1.231 361 G CA 0.558 45.495 45.100 -0.273 0.000 0.838 361 G HN 1.204 nan 8.290 nan 0.000 0.570 362 G N -0.736 107.798 108.800 -0.443 0.000 2.437 362 G HA2 0.733 4.693 3.960 0.000 0.000 0.319 362 G HA3 0.733 4.693 3.960 0.000 0.000 0.319 362 G C -0.827 173.843 174.900 -0.383 0.000 1.158 362 G CA -0.627 43.869 45.100 -1.008 0.000 0.899 362 G HN 1.008 nan 8.290 nan 0.000 0.502 363 F N -1.604 118.064 119.950 -0.470 0.000 2.686 363 F HA 0.676 5.204 4.527 0.000 0.000 0.311 363 F C 0.289 175.977 175.800 -0.186 0.000 1.128 363 F CA -0.673 57.172 58.000 -0.258 0.000 0.946 363 F CB 1.896 40.773 39.000 -0.206 0.000 1.336 363 F HN 0.478 nan 8.300 nan 0.000 0.457 364 S N -1.938 113.770 115.700 0.014 0.000 2.800 364 S HA 0.335 4.805 4.470 0.000 0.000 0.266 364 S C -0.646 174.013 174.600 0.099 0.000 1.029 364 S CA -0.367 57.808 58.200 -0.040 0.000 1.302 364 S CB -0.204 62.948 63.200 -0.080 0.000 1.212 364 S HN 0.689 nan 8.310 nan 0.000 0.683 365 E N 1.332 121.632 120.200 0.167 0.000 2.199 365 E HA 0.672 5.022 4.350 0.000 0.000 0.265 365 E C -1.526 175.091 176.600 0.028 0.000 0.882 365 E CA -0.727 55.720 56.400 0.078 0.000 0.759 365 E CB 2.383 32.096 29.700 0.023 0.000 1.148 365 E HN 0.168 nan 8.360 nan 0.000 0.412 366 V N 4.080 123.962 119.914 -0.054 0.000 2.808 366 V HA 0.452 4.572 4.120 0.000 0.000 0.308 366 V C -0.492 175.382 176.094 -0.367 0.000 1.099 366 V CA -0.762 61.365 62.300 -0.287 0.000 0.920 366 V CB 1.918 33.471 31.823 -0.451 0.000 1.014 366 V HN 0.607 nan 8.190 nan 0.000 0.425 367 I N 3.789 124.126 120.570 -0.389 0.000 2.377 367 I HA 0.505 4.675 4.170 0.000 0.000 0.293 367 I C -1.131 174.758 176.117 -0.379 0.000 0.987 367 I CA -0.231 60.918 61.300 -0.251 0.000 1.185 367 I CB 1.475 39.401 38.000 -0.124 0.000 1.341 367 I HN 0.444 nan 8.210 nan 0.000 0.455 368 F N 5.790 125.738 119.950 -0.002 0.000 2.411 368 F HA 0.581 5.108 4.527 0.000 0.000 0.352 368 F C 0.496 176.294 175.800 -0.003 0.000 1.123 368 F CA -0.477 57.523 58.000 -0.000 0.000 1.044 368 F CB 1.102 40.108 39.000 0.009 0.000 1.135 368 F HN 0.373 nan 8.300 nan 0.000 0.461 369 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 0.032 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535