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 3k6g_1_C DATA FIRST_RESID 306 DATA SEQUENCE VSQPEVGAAI KIIRQLXEKF NLDLSTVTQA FLKNSGELEA TSAFLASGQR DATA SEQUENCE ADGYPIWSRQ DDIDLQKDDE DTREALVKKF GAQNVARRIE FRK 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 306 V HA 0.000 nan 4.120 nan 0.000 0.244 306 V C 0.000 176.078 176.094 -0.027 0.000 1.182 306 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 306 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 307 S N 3.333 119.018 115.700 -0.024 0.000 2.585 307 S HA 0.262 4.731 4.470 -0.001 0.000 0.273 307 S C 0.833 175.421 174.600 -0.020 0.000 1.339 307 S CA -0.038 58.150 58.200 -0.019 0.000 1.028 307 S CB 1.713 64.903 63.200 -0.016 0.000 0.906 307 S HN 0.761 nan 8.310 nan 0.000 0.528 308 Q N 1.293 121.083 119.800 -0.016 0.000 2.119 308 Q HA -0.014 4.326 4.340 -0.001 0.000 0.201 308 Q C -0.542 175.450 176.000 -0.014 0.000 0.972 308 Q CA 1.159 56.952 55.803 -0.015 0.000 0.847 308 Q CB -0.823 27.908 28.738 -0.012 0.000 0.903 308 Q HN 0.744 nan 8.270 nan 0.000 0.433 309 P HA -0.149 nan 4.420 nan 0.000 0.219 309 P C 0.364 177.656 177.300 -0.013 0.000 1.150 309 P CA 1.221 64.315 63.100 -0.010 0.000 0.814 309 P CB 0.069 31.765 31.700 -0.008 0.000 0.787 310 E N -0.124 120.066 120.200 -0.017 0.000 2.072 310 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 310 E C 2.143 178.724 176.600 -0.030 0.000 0.982 310 E CA 0.880 57.266 56.400 -0.022 0.000 0.803 310 E CB -0.372 29.314 29.700 -0.025 0.000 0.755 310 E HN 0.050 nan 8.360 nan 0.000 0.453 311 V N 0.875 120.771 119.914 -0.030 0.000 2.407 311 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 311 V C 2.342 178.420 176.094 -0.027 0.000 1.055 311 V CA 1.905 64.185 62.300 -0.033 0.000 1.049 311 V CB -0.986 30.820 31.823 -0.028 0.000 0.662 311 V HN 0.386 nan 8.190 nan 0.000 0.455 312 G N -0.158 108.631 108.800 -0.018 0.000 2.421 312 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 312 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 312 G C 1.790 176.684 174.900 -0.011 0.000 1.171 312 G CA 1.125 46.219 45.100 -0.011 0.000 0.775 312 G HN 0.603 nan 8.290 nan 0.000 0.543 313 A N 1.266 124.078 122.820 -0.013 0.000 1.883 313 A HA 0.207 4.527 4.320 -0.001 0.000 0.217 313 A C 2.857 180.429 177.584 -0.020 0.000 1.186 313 A CA 2.483 54.514 52.037 -0.010 0.000 0.624 313 A CB -0.949 18.045 19.000 -0.009 0.000 0.822 313 A HN 0.881 nan 8.150 nan 0.000 0.444 314 A N -0.036 122.757 122.820 -0.045 0.000 1.908 314 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 314 A C 2.141 179.690 177.584 -0.057 0.000 1.181 314 A CA 1.664 53.648 52.037 -0.087 0.000 0.627 314 A CB -0.676 18.255 19.000 -0.115 0.000 0.818 314 A HN 0.524 nan 8.150 nan 0.000 0.445 315 I N -0.632 119.921 120.570 -0.029 0.000 2.179 315 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 315 I C 2.528 178.655 176.117 0.017 0.000 1.088 315 I CA 1.749 63.046 61.300 -0.005 0.000 1.357 315 I CB -0.332 37.667 38.000 -0.002 0.000 1.051 315 I HN 0.318 nan 8.210 nan 0.000 0.409 316 K N 0.774 121.183 120.400 0.015 0.000 2.057 316 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 316 K C 2.083 178.713 176.600 0.050 0.000 1.049 316 K CA 1.453 57.757 56.287 0.028 0.000 0.931 316 K CB -0.199 32.315 32.500 0.022 0.000 0.714 316 K HN 0.290 nan 8.250 nan 0.000 0.440 317 I N 1.090 121.691 120.570 0.052 0.000 2.127 317 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 317 I C 2.322 178.537 176.117 0.163 0.000 1.075 317 I CA 1.387 62.749 61.300 0.103 0.000 1.334 317 I CB -0.356 37.697 38.000 0.088 0.000 1.040 317 I HN 0.115 nan 8.210 nan 0.000 0.405 318 I N 0.407 121.056 120.570 0.132 0.000 2.208 318 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 318 I C 2.770 178.982 176.117 0.158 0.000 1.097 318 I CA 1.513 62.931 61.300 0.196 0.000 1.363 318 I CB -0.416 37.652 38.000 0.113 0.000 1.051 318 I HN 0.183 nan 8.210 nan 0.000 0.413 319 R N 0.356 120.917 120.500 0.101 0.000 2.081 319 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 319 R C 2.330 178.678 176.300 0.080 0.000 1.131 319 R CA 1.307 57.455 56.100 0.079 0.000 0.960 319 R CB -0.319 30.012 30.300 0.052 0.000 0.856 319 R HN 0.497 nan 8.270 nan 0.000 0.436 320 Q N 0.450 120.299 119.800 0.082 0.000 2.124 320 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 320 Q C 0.964 177.011 176.000 0.079 0.000 0.977 320 Q CA 0.777 56.618 55.803 0.063 0.000 0.850 320 Q CB -0.124 28.650 28.738 0.060 0.000 0.901 320 Q HN 0.287 nan 8.270 nan 0.000 0.429 324 K N 0.837 121.169 120.400 -0.113 0.000 2.057 324 K HA 0.011 4.330 4.320 -0.001 0.000 0.207 324 K C 0.835 177.129 176.600 -0.510 0.000 1.049 324 K CA 1.802 57.879 56.287 -0.351 0.000 0.931 324 K CB -0.058 32.135 32.500 -0.512 0.000 0.714 324 K HN 0.090 nan 8.250 nan 0.000 0.440 325 F N 0.243 120.194 119.950 0.001 0.000 2.678 325 F HA 0.219 4.746 4.527 -0.001 0.000 0.305 325 F C 0.188 175.983 175.800 -0.008 0.000 1.090 325 F CA -0.253 57.739 58.000 -0.012 0.000 1.272 325 F CB -0.071 38.915 39.000 -0.023 0.000 1.060 325 F HN 0.113 nan 8.300 nan 0.000 0.576 326 N N 1.402 120.168 118.700 0.110 0.000 2.756 326 N HA -0.204 4.536 4.740 -0.001 0.000 0.248 326 N C -1.199 174.366 175.510 0.092 0.000 1.062 326 N CA 0.311 53.406 53.050 0.076 0.000 0.696 326 N CB -1.222 37.295 38.487 0.051 0.000 0.946 326 N HN 0.275 nan 8.380 nan 0.000 0.548 327 L N 0.037 121.329 121.223 0.115 0.000 2.333 327 L HA 0.518 4.857 4.340 -0.001 0.000 0.269 327 L C 0.494 177.415 176.870 0.085 0.000 1.010 327 L CA -1.172 53.726 54.840 0.096 0.000 0.818 327 L CB 1.337 43.459 42.059 0.105 0.000 1.306 327 L HN 0.270 nan 8.230 nan 0.000 0.430 328 D N 0.372 120.814 120.400 0.070 0.000 2.411 328 D HA 0.118 4.757 4.640 -0.001 0.000 0.251 328 D C 0.830 177.177 176.300 0.078 0.000 1.201 328 D CA -0.615 53.424 54.000 0.065 0.000 0.996 328 D CB 0.854 41.686 40.800 0.052 0.000 1.101 328 D HN 0.321 nan 8.370 nan 0.000 0.504 329 L N 0.597 121.864 121.223 0.073 0.000 2.012 329 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 329 L C 2.006 178.930 176.870 0.090 0.000 1.073 329 L CA 1.938 56.828 54.840 0.083 0.000 0.748 329 L CB -0.998 41.100 42.059 0.065 0.000 0.891 329 L HN 0.496 nan 8.230 nan 0.000 0.431 330 S N -1.007 114.737 115.700 0.074 0.000 2.359 330 S HA -0.207 4.263 4.470 -0.001 0.000 0.224 330 S C 1.797 176.448 174.600 0.086 0.000 1.035 330 S CA 1.796 60.040 58.200 0.074 0.000 1.018 330 S CB -0.624 62.611 63.200 0.058 0.000 0.876 330 S HN 0.641 nan 8.310 nan 0.000 0.448 331 T N 1.972 116.575 114.554 0.080 0.000 2.708 331 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 331 T C 1.947 176.704 174.700 0.096 0.000 1.037 331 T CA 1.356 63.504 62.100 0.080 0.000 1.146 331 T CB -0.448 68.457 68.868 0.062 0.000 0.865 331 T HN 0.188 nan 8.240 nan 0.000 0.435 332 V N 1.550 121.532 119.914 0.114 0.000 2.295 332 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 332 V C 2.799 179.040 176.094 0.245 0.000 1.049 332 V CA 2.041 64.428 62.300 0.146 0.000 1.024 332 V CB -1.186 30.757 31.823 0.200 0.000 0.648 332 V HN 0.534 nan 8.190 nan 0.000 0.447 333 T N -0.706 113.991 114.554 0.238 0.000 2.684 333 T HA -0.309 4.041 4.350 -0.001 0.000 0.267 333 T C 1.910 176.745 174.700 0.224 0.000 1.036 333 T CA 1.977 64.231 62.100 0.257 0.000 1.148 333 T CB -0.258 68.701 68.868 0.152 0.000 0.863 333 T HN 0.522 nan 8.240 nan 0.000 0.436 334 Q N 0.325 120.216 119.800 0.152 0.000 2.167 334 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 334 Q C 2.438 178.498 176.000 0.100 0.000 0.970 334 Q CA 1.170 57.045 55.803 0.121 0.000 0.855 334 Q CB -0.238 28.557 28.738 0.095 0.000 0.911 334 Q HN 0.562 nan 8.270 nan 0.000 0.438 335 A N -0.099 122.774 122.820 0.088 0.000 1.898 335 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 335 A C 1.732 179.268 177.584 -0.081 0.000 1.181 335 A CA 1.022 53.061 52.037 0.003 0.000 0.620 335 A CB -0.875 18.138 19.000 0.021 0.000 0.819 335 A HN 0.498 nan 8.150 nan 0.000 0.442 336 F N -0.085 119.871 119.950 0.011 0.000 2.171 336 F HA -0.132 4.395 4.527 -0.001 0.000 0.300 336 F C 2.141 177.900 175.800 -0.068 0.000 1.090 336 F CA 1.228 59.215 58.000 -0.022 0.000 1.293 336 F CB -0.195 38.827 39.000 0.037 0.000 1.013 336 F HN 0.117 nan 8.300 nan 0.000 0.486 337 L N -0.246 121.106 121.223 0.215 0.000 2.046 337 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 337 L C 2.143 179.039 176.870 0.042 0.000 1.077 337 L CA 1.119 56.077 54.840 0.196 0.000 0.747 337 L CB -0.458 41.717 42.059 0.193 0.000 0.896 337 L HN -0.012 nan 8.230 nan 0.000 0.432 338 K N -0.471 119.926 120.400 -0.006 0.000 2.432 338 K HA 0.034 4.354 4.320 -0.001 0.000 0.196 338 K C 0.860 177.417 176.600 -0.072 0.000 1.038 338 K CA 0.564 56.841 56.287 -0.017 0.000 0.986 338 K CB -0.251 32.213 32.500 -0.061 0.000 0.782 338 K HN 0.327 nan 8.250 nan 0.000 0.485 339 N N 0.565 119.150 118.700 -0.191 0.000 2.234 339 N HA 0.027 4.766 4.740 -0.001 0.000 0.227 339 N C -0.737 174.574 175.510 -0.330 0.000 1.151 339 N CA 0.003 52.929 53.050 -0.207 0.000 0.865 339 N CB 0.721 39.060 38.487 -0.247 0.000 1.066 339 N HN -0.129 nan 8.380 nan 0.000 0.515 340 S N -0.241 115.051 115.700 -0.680 0.000 3.587 340 S HA -0.200 4.270 4.470 -0.001 0.000 0.337 340 S C 1.213 175.092 174.600 -1.202 0.000 1.119 340 S CA 0.821 58.138 58.200 -1.471 0.000 0.976 340 S CB -1.661 61.035 63.200 -0.839 0.000 0.922 340 S HN 0.750 nan 8.310 nan 0.000 0.503 341 G N 0.104 108.546 108.800 -0.598 0.000 2.189 341 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.267 341 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.267 341 G C -0.277 174.719 174.900 0.160 0.000 0.975 341 G CA 0.550 45.659 45.100 0.016 0.000 0.644 341 G HN 0.748 nan 8.290 nan 0.000 0.537 342 E N 0.205 120.430 120.200 0.041 0.000 2.328 342 E HA 0.308 4.657 4.350 -0.001 0.000 0.265 342 E C 1.527 178.233 176.600 0.177 0.000 1.057 342 E CA -0.390 56.054 56.400 0.075 0.000 0.916 342 E CB 0.962 30.664 29.700 0.003 0.000 0.993 342 E HN 0.254 nan 8.360 nan 0.000 0.446 343 L N 4.528 125.889 121.223 0.231 0.000 1.955 343 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 343 L C 1.875 178.827 176.870 0.137 0.000 1.072 343 L CA 1.958 56.966 54.840 0.279 0.000 0.755 343 L CB -0.261 41.927 42.059 0.215 0.000 0.888 343 L HN 0.514 nan 8.230 nan 0.000 0.432 344 E N 0.007 120.268 120.200 0.101 0.000 2.058 344 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 344 E C 2.175 178.807 176.600 0.054 0.000 0.997 344 E CA 1.468 57.913 56.400 0.076 0.000 0.801 344 E CB -0.622 29.118 29.700 0.067 0.000 0.746 344 E HN 0.644 nan 8.360 nan 0.000 0.450 345 A N 0.656 123.502 122.820 0.043 0.000 1.902 345 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 345 A C 2.477 180.066 177.584 0.008 0.000 1.181 345 A CA 2.220 54.277 52.037 0.033 0.000 0.623 345 A CB -0.910 18.103 19.000 0.021 0.000 0.818 345 A HN 0.258 nan 8.150 nan 0.000 0.443 346 T N -0.726 113.783 114.554 -0.074 0.000 2.777 346 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 346 T C 2.271 176.884 174.700 -0.146 0.000 1.040 346 T CA 1.594 63.572 62.100 -0.203 0.000 1.141 346 T CB -0.310 68.159 68.868 -0.666 0.000 0.868 346 T HN 0.517 nan 8.240 nan 0.000 0.444 347 S N 0.967 116.618 115.700 -0.081 0.000 2.356 347 S HA -0.082 4.387 4.470 -0.001 0.000 0.223 347 S C 2.374 176.976 174.600 0.003 0.000 1.032 347 S CA 1.328 59.538 58.200 0.015 0.000 1.005 347 S CB -0.499 62.776 63.200 0.124 0.000 0.867 347 S HN 0.523 nan 8.310 nan 0.000 0.449 348 A N 0.240 123.079 122.820 0.032 0.000 1.969 348 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 348 A C 1.934 179.510 177.584 -0.013 0.000 1.169 348 A CA 1.389 53.445 52.037 0.033 0.000 0.635 348 A CB -0.905 18.128 19.000 0.055 0.000 0.810 348 A HN 0.685 nan 8.150 nan 0.000 0.445 349 F N 0.665 120.525 119.950 -0.150 0.000 2.146 349 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 349 F C 1.782 177.428 175.800 -0.257 0.000 1.096 349 F CA 1.563 59.462 58.000 -0.167 0.000 1.275 349 F CB -0.294 38.612 39.000 -0.156 0.000 1.008 349 F HN 0.129 nan 8.300 nan 0.000 0.480 350 L N -0.108 120.760 121.223 -0.592 0.000 2.141 350 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 350 L C 2.764 179.114 176.870 -0.868 0.000 1.094 350 L CA 0.895 55.182 54.840 -0.921 0.000 0.763 350 L CB -1.234 40.095 42.059 -1.216 0.000 0.908 350 L HN 0.282 nan 8.230 nan 0.000 0.437 351 A N 0.453 122.901 122.820 -0.619 0.000 1.828 351 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 351 A C 2.420 179.910 177.584 -0.157 0.000 1.203 351 A CA 2.296 54.236 52.037 -0.161 0.000 0.614 351 A CB -0.789 18.249 19.000 0.063 0.000 0.844 351 A HN 0.476 nan 8.150 nan 0.000 0.445 352 S N -2.453 113.141 115.700 -0.177 0.000 2.548 352 S HA 0.411 4.881 4.470 -0.001 0.000 0.215 352 S C 1.336 175.805 174.600 -0.219 0.000 0.976 352 S CA 1.079 59.191 58.200 -0.146 0.000 0.908 352 S CB 0.168 63.321 63.200 -0.078 0.000 0.781 352 S HN 2.083 nan 8.310 nan 0.000 0.519 353 G N 0.419 108.965 108.800 -0.424 0.000 2.143 353 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.249 353 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.249 353 G C -0.251 174.468 174.900 -0.301 0.000 0.981 353 G CA 0.185 44.978 45.100 -0.511 0.000 0.665 353 G HN 0.637 nan 8.290 nan 0.000 0.528 354 Q N -1.163 118.556 119.800 -0.135 0.000 2.435 354 Q HA 0.506 4.846 4.340 -0.001 0.000 0.282 354 Q C -0.217 175.936 176.000 0.255 0.000 1.020 354 Q CA -1.120 54.781 55.803 0.163 0.000 0.820 354 Q CB 1.703 30.473 28.738 0.054 0.000 1.436 354 Q HN 0.324 nan 8.270 nan 0.000 0.395 355 R N 0.144 120.815 120.500 0.284 0.000 2.543 355 R HA 0.252 4.591 4.340 -0.001 0.000 0.277 355 R C 0.879 177.242 176.300 0.104 0.000 1.074 355 R CA 0.433 56.649 56.100 0.193 0.000 1.076 355 R CB 0.487 30.869 30.300 0.138 0.000 0.993 355 R HN 0.821 nan 8.270 nan 0.000 0.459 356 A N 2.431 125.302 122.820 0.085 0.000 1.972 356 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 356 A C 1.356 178.963 177.584 0.038 0.000 1.169 356 A CA 1.758 53.825 52.037 0.051 0.000 0.635 356 A CB -0.323 18.707 19.000 0.050 0.000 0.810 356 A HN 0.878 nan 8.150 nan 0.000 0.446 357 D N -1.561 118.880 120.400 0.069 0.000 2.363 357 D HA 0.204 4.844 4.640 -0.001 0.000 0.226 357 D C 1.188 177.451 176.300 -0.060 0.000 1.020 357 D CA 0.926 54.966 54.000 0.067 0.000 0.892 357 D CB -0.826 40.092 40.800 0.197 0.000 0.900 357 D HN 0.781 nan 8.370 nan 0.000 0.531 358 G N -0.733 108.025 108.800 -0.071 0.000 2.162 358 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 358 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 358 G C -0.236 174.498 174.900 -0.277 0.000 0.976 358 G CA 0.455 45.443 45.100 -0.186 0.000 0.655 358 G HN 0.398 nan 8.290 nan 0.000 0.533 359 Y N 1.185 121.470 120.300 -0.025 0.000 2.453 359 Y HA 0.599 5.149 4.550 -0.001 0.000 0.326 359 Y C -1.385 174.466 175.900 -0.082 0.000 1.186 359 Y CA -2.128 55.928 58.100 -0.073 0.000 1.200 359 Y CB 1.427 39.880 38.460 -0.012 0.000 1.247 359 Y HN 0.001 nan 8.280 nan 0.000 0.482 360 P HA 0.260 nan 4.420 nan 0.000 0.276 360 P C -0.496 176.828 177.300 0.040 0.000 1.261 360 P CA -0.273 62.792 63.100 -0.057 0.000 0.800 360 P CB 1.242 32.804 31.700 -0.230 0.000 1.066 361 I N -3.137 117.431 120.570 -0.003 0.000 2.970 361 I HA 0.423 4.593 4.170 -0.001 0.000 0.310 361 I C -0.321 175.853 176.117 0.095 0.000 1.010 361 I CA -1.057 60.231 61.300 -0.020 0.000 1.228 361 I CB 0.299 38.147 38.000 -0.253 0.000 1.433 361 I HN 0.178 nan 8.210 nan 0.000 0.573 362 W N 2.538 123.853 121.300 0.024 0.000 2.272 362 W HA 0.453 5.113 4.660 -0.000 0.000 0.318 362 W C 0.584 177.130 176.519 0.046 0.000 1.255 362 W CA -0.001 57.352 57.345 0.014 0.000 1.200 362 W CB 1.024 30.365 29.460 -0.199 0.000 1.170 362 W HN 0.661 nan 8.180 nan 0.000 0.549 363 S N 2.022 117.889 115.700 0.279 0.000 2.718 363 S HA 0.484 4.954 4.470 -0.001 0.000 0.300 363 S C 0.980 175.696 174.600 0.194 0.000 1.117 363 S CA -0.801 57.510 58.200 0.185 0.000 1.002 363 S CB 1.997 65.274 63.200 0.129 0.000 1.092 363 S HN 0.490 nan 8.310 nan 0.000 0.542 364 R N 0.575 121.154 120.500 0.132 0.000 2.081 364 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 364 R C 2.310 178.679 176.300 0.116 0.000 1.131 364 R CA 2.111 58.278 56.100 0.111 0.000 0.960 364 R CB -1.202 29.144 30.300 0.077 0.000 0.856 364 R HN 0.794 nan 8.270 nan 0.000 0.436 365 Q N 0.569 120.434 119.800 0.108 0.000 2.124 365 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 365 Q C 1.174 177.259 176.000 0.141 0.000 0.977 365 Q CA 2.186 58.049 55.803 0.101 0.000 0.850 365 Q CB -0.235 28.550 28.738 0.078 0.000 0.901 365 Q HN 0.430 nan 8.270 nan 0.000 0.429 366 D N 0.082 120.603 120.400 0.203 0.000 2.117 366 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 366 D C 1.188 177.699 176.300 0.351 0.000 0.982 366 D CA 1.245 55.425 54.000 0.300 0.000 0.828 366 D CB -0.147 40.869 40.800 0.359 0.000 0.967 366 D HN 0.350 nan 8.370 nan 0.000 0.464 367 D N 0.565 121.137 120.400 0.287 0.000 2.144 367 D HA -0.051 4.588 4.640 -0.001 0.000 0.200 367 D C 2.325 178.675 176.300 0.085 0.000 0.978 367 D CA 0.282 54.366 54.000 0.139 0.000 0.833 367 D CB -0.081 40.760 40.800 0.070 0.000 0.961 367 D HN 0.279 nan 8.370 nan 0.000 0.470 368 I N 1.113 121.738 120.570 0.092 0.000 2.252 368 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 368 I C 1.760 177.918 176.117 0.068 0.000 1.102 368 I CA 0.974 62.311 61.300 0.062 0.000 1.385 368 I CB -0.073 37.961 38.000 0.057 0.000 1.064 368 I HN -0.152 nan 8.210 nan 0.000 0.414 369 D N 0.714 121.173 120.400 0.098 0.000 2.178 369 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 369 D C 2.004 178.363 176.300 0.098 0.000 0.980 369 D CA 0.980 55.038 54.000 0.097 0.000 0.842 369 D CB -0.293 40.578 40.800 0.118 0.000 0.948 369 D HN 0.160 nan 8.370 nan 0.000 0.472 370 L N 0.809 122.105 121.223 0.121 0.000 2.127 370 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 370 L C 1.654 178.545 176.870 0.035 0.000 1.089 370 L CA 1.596 56.490 54.840 0.091 0.000 0.757 370 L CB -0.255 41.834 42.059 0.051 0.000 0.899 370 L HN -0.083 nan 8.230 nan 0.000 0.434 371 Q N -0.152 119.662 119.800 0.024 0.000 2.403 371 Q HA 0.072 4.412 4.340 -0.001 0.000 0.203 371 Q C 0.235 176.243 176.000 0.014 0.000 0.932 371 Q CA 0.278 56.085 55.803 0.007 0.000 0.945 371 Q CB -0.011 28.725 28.738 -0.004 0.000 1.045 371 Q HN 0.499 nan 8.270 nan 0.000 0.511 372 K N 1.610 122.026 120.400 0.026 0.000 2.270 372 K HA 0.093 4.412 4.320 -0.001 0.000 0.276 372 K C -0.374 176.239 176.600 0.022 0.000 1.023 372 K CA -0.146 56.155 56.287 0.024 0.000 0.955 372 K CB 0.667 33.186 32.500 0.032 0.000 0.975 372 K HN -0.092 nan 8.250 nan 0.000 0.471 373 D N 2.965 123.375 120.400 0.016 0.000 2.639 373 D HA 0.076 4.716 4.640 -0.001 0.000 0.233 373 D C -1.014 175.296 176.300 0.016 0.000 1.161 373 D CA 0.171 54.179 54.000 0.014 0.000 1.003 373 D CB 0.159 40.965 40.800 0.009 0.000 1.034 373 D HN 0.432 nan 8.370 nan 0.000 0.514 374 D N 0.004 120.416 120.400 0.021 0.000 2.763 374 D HA 0.086 4.726 4.640 -0.001 0.000 0.235 374 D C 0.840 177.154 176.300 0.025 0.000 1.334 374 D CA -0.433 53.580 54.000 0.021 0.000 0.950 374 D CB 1.379 42.192 40.800 0.023 0.000 1.433 374 D HN -0.131 nan 8.370 nan 0.000 0.580 375 E N 1.682 121.894 120.200 0.021 0.000 2.160 375 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 375 E C 0.693 177.308 176.600 0.025 0.000 0.991 375 E CA 0.916 57.329 56.400 0.023 0.000 0.810 375 E CB 0.225 29.936 29.700 0.018 0.000 0.742 375 E HN 0.554 nan 8.360 nan 0.000 0.466 376 D N 0.199 120.612 120.400 0.023 0.000 2.144 376 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 376 D C 1.925 178.242 176.300 0.029 0.000 0.978 376 D CA 1.209 55.223 54.000 0.023 0.000 0.833 376 D CB -0.178 40.633 40.800 0.018 0.000 0.961 376 D HN 0.119 nan 8.370 nan 0.000 0.470 377 T N 0.811 115.385 114.554 0.034 0.000 2.737 377 T HA -0.150 4.200 4.350 -0.001 0.000 0.265 377 T C 1.981 176.716 174.700 0.059 0.000 1.038 377 T CA 1.013 63.141 62.100 0.045 0.000 1.144 377 T CB 0.047 68.943 68.868 0.047 0.000 0.866 377 T HN -0.029 nan 8.240 nan 0.000 0.434 378 R N 1.630 122.163 120.500 0.056 0.000 2.081 378 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 378 R C 2.143 178.482 176.300 0.065 0.000 1.131 378 R CA 1.674 57.814 56.100 0.066 0.000 0.960 378 R CB -0.514 29.816 30.300 0.051 0.000 0.856 378 R HN 0.513 nan 8.270 nan 0.000 0.436 379 E N -0.437 119.791 120.200 0.047 0.000 2.153 379 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 379 E C 1.879 178.503 176.600 0.039 0.000 0.988 379 E CA 1.135 57.558 56.400 0.040 0.000 0.811 379 E CB -0.179 29.538 29.700 0.029 0.000 0.746 379 E HN 0.481 nan 8.360 nan 0.000 0.466 380 A N 1.211 124.055 122.820 0.039 0.000 1.930 380 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 380 A C 2.177 179.784 177.584 0.039 0.000 1.175 380 A CA 0.872 52.926 52.037 0.028 0.000 0.627 380 A CB -0.488 18.527 19.000 0.026 0.000 0.815 380 A HN 0.122 nan 8.150 nan 0.000 0.443 381 L N -0.572 120.705 121.223 0.090 0.000 2.093 381 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 381 L C 2.448 179.415 176.870 0.161 0.000 1.085 381 L CA 0.771 55.714 54.840 0.172 0.000 0.755 381 L CB -0.363 41.838 42.059 0.237 0.000 0.904 381 L HN 0.240 nan 8.230 nan 0.000 0.435 382 V N -0.267 119.707 119.914 0.101 0.000 2.427 382 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 382 V C 2.431 178.546 176.094 0.034 0.000 1.051 382 V CA 1.611 63.953 62.300 0.068 0.000 1.048 382 V CB -0.458 31.397 31.823 0.054 0.000 0.666 382 V HN 0.394 nan 8.190 nan 0.000 0.456 383 K N 0.069 120.484 120.400 0.026 0.000 2.057 383 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 383 K C 2.285 178.879 176.600 -0.011 0.000 1.049 383 K CA 1.599 57.896 56.287 0.016 0.000 0.931 383 K CB -0.150 32.350 32.500 0.001 0.000 0.714 383 K HN 0.360 nan 8.250 nan 0.000 0.440 384 K N -0.212 120.125 120.400 -0.106 0.000 2.062 384 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 384 K C 1.244 177.555 176.600 -0.481 0.000 1.051 384 K CA 1.256 57.345 56.287 -0.330 0.000 0.941 384 K CB 0.152 32.327 32.500 -0.542 0.000 0.719 384 K HN 0.012 nan 8.250 nan 0.000 0.440 385 F N -0.140 119.646 119.950 -0.273 0.000 2.727 385 F HA 0.330 4.856 4.527 -0.001 0.000 0.302 385 F C 0.608 175.711 175.800 -1.163 0.000 1.107 385 F CA 0.341 57.978 58.000 -0.605 0.000 1.277 385 F CB 1.266 39.953 39.000 -0.521 0.000 1.079 385 F HN 0.177 nan 8.300 nan 0.000 0.594 386 G N 0.570 109.084 108.800 -0.478 0.000 2.719 386 G HA2 0.085 4.044 3.960 -0.001 0.000 0.686 386 G HA3 0.085 4.044 3.960 -0.001 0.000 0.686 386 G C 0.685 175.506 174.900 -0.131 0.000 1.201 386 G CA -0.567 44.317 45.100 -0.360 0.000 0.768 386 G HN 0.440 nan 8.290 nan 0.000 0.629 387 A N 0.801 123.604 122.820 -0.027 0.000 1.940 387 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 387 A C 2.316 179.905 177.584 0.008 0.000 1.176 387 A CA 2.496 54.539 52.037 0.010 0.000 0.631 387 A CB -0.403 18.611 19.000 0.024 0.000 0.814 387 A HN 0.884 nan 8.150 nan 0.000 0.446 388 Q N -0.612 119.186 119.800 -0.003 0.000 2.046 388 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 388 Q C 1.794 177.799 176.000 0.008 0.000 0.975 388 Q CA 1.361 57.168 55.803 0.008 0.000 0.836 388 Q CB -0.241 28.510 28.738 0.022 0.000 0.896 388 Q HN 0.624 nan 8.270 nan 0.000 0.428 389 N N 0.093 118.789 118.700 -0.007 0.000 2.244 389 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 389 N C 1.827 177.423 175.510 0.144 0.000 1.016 389 N CA 0.800 53.891 53.050 0.069 0.000 0.866 389 N CB -0.106 38.428 38.487 0.080 0.000 0.980 389 N HN 0.043 nan 8.380 nan 0.000 0.430 390 V N 1.501 121.501 119.914 0.144 0.000 2.307 390 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 390 V C 2.432 178.533 176.094 0.012 0.000 1.045 390 V CA 1.742 64.139 62.300 0.163 0.000 1.024 390 V CB -0.906 31.012 31.823 0.159 0.000 0.651 390 V HN 0.264 nan 8.190 nan 0.000 0.449 391 A N 0.106 122.931 122.820 0.008 0.000 1.908 391 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 391 A C 2.340 179.897 177.584 -0.044 0.000 1.181 391 A CA 1.999 54.027 52.037 -0.016 0.000 0.627 391 A CB -0.519 18.480 19.000 -0.002 0.000 0.818 391 A HN 0.528 nan 8.150 nan 0.000 0.445 392 R N -1.380 119.093 120.500 -0.046 0.000 2.120 392 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 392 R C 2.403 178.623 176.300 -0.133 0.000 1.123 392 R CA 1.447 57.508 56.100 -0.064 0.000 0.975 392 R CB -0.220 30.046 30.300 -0.057 0.000 0.866 392 R HN 0.422 nan 8.270 nan 0.000 0.446 393 R N 1.221 121.562 120.500 -0.265 0.000 2.075 393 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 393 R C 1.915 178.030 176.300 -0.309 0.000 1.126 393 R CA 1.303 57.089 56.100 -0.523 0.000 0.963 393 R CB -0.403 29.143 30.300 -1.257 0.000 0.858 393 R HN 0.162 nan 8.270 nan 0.000 0.435 394 I N 0.379 120.818 120.570 -0.218 0.000 2.208 394 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 394 I C 2.185 178.246 176.117 -0.094 0.000 1.097 394 I CA 1.678 62.895 61.300 -0.139 0.000 1.363 394 I CB -0.318 37.630 38.000 -0.085 0.000 1.051 394 I HN 0.264 nan 8.210 nan 0.000 0.413 395 E N 1.181 121.344 120.200 -0.061 0.000 2.047 395 E HA -0.269 4.080 4.350 -0.001 0.000 0.191 395 E C 2.046 178.640 176.600 -0.009 0.000 0.987 395 E CA 1.490 57.872 56.400 -0.030 0.000 0.799 395 E CB -0.447 29.247 29.700 -0.008 0.000 0.752 395 E HN 0.377 nan 8.360 nan 0.000 0.449 396 F N 1.234 121.086 119.950 -0.163 0.000 2.126 396 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 396 F C 1.877 177.581 175.800 -0.160 0.000 1.096 396 F CA 1.696 59.598 58.000 -0.162 0.000 1.255 396 F CB 0.029 38.903 39.000 -0.212 0.000 0.997 396 F HN -0.032 nan 8.300 nan 0.000 0.479 397 R N 0.118 120.506 120.500 -0.186 0.000 2.317 397 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 397 R C 0.880 177.061 176.300 -0.199 0.000 0.914 397 R CA -0.087 55.856 56.100 -0.262 0.000 1.060 397 R CB 0.030 30.219 30.300 -0.186 0.000 1.015 397 R HN 0.211 nan 8.270 nan 0.000 0.498 398 K N 0.000 120.306 120.400 -0.157 0.000 2.780 398 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 398 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 398 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543