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_B DATA FIRST_RESID 307 DATA SEQUENCE SQPEVGAAIK IIRQLXEKFN LDLSTVTQAF LKNSGELEAT SAFLASGQRA DATA SEQUENCE DGYPIWSRQD DIDLQKDDED TREALVKKFG AQNVARRIEF RK 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 307 S HA 0.000 nan 4.470 nan 0.000 0.327 307 S C 0.000 174.587 174.600 -0.022 0.000 1.055 307 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 307 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 308 Q N -0.571 119.218 119.800 -0.018 0.000 2.224 308 Q HA 0.060 4.401 4.340 0.001 0.000 0.203 308 Q C -1.373 174.617 176.000 -0.016 0.000 0.970 308 Q CA 1.377 57.169 55.803 -0.017 0.000 0.865 308 Q CB -1.847 26.882 28.738 -0.014 0.000 0.922 308 Q HN 0.528 nan 8.270 nan 0.000 0.445 309 P HA -0.146 nan 4.420 nan 0.000 0.215 309 P C 0.825 178.116 177.300 -0.015 0.000 1.157 309 P CA 1.361 64.454 63.100 -0.012 0.000 0.863 309 P CB -0.038 31.656 31.700 -0.010 0.000 0.787 310 E N -0.716 119.473 120.200 -0.019 0.000 2.153 310 E HA -0.112 4.239 4.350 0.001 0.000 0.194 310 E C 1.919 178.500 176.600 -0.033 0.000 0.988 310 E CA 0.888 57.273 56.400 -0.025 0.000 0.811 310 E CB -0.481 29.203 29.700 -0.026 0.000 0.746 310 E HN 0.040 nan 8.360 nan 0.000 0.466 311 V N 0.607 120.502 119.914 -0.031 0.000 2.307 311 V HA -0.178 3.942 4.120 0.001 0.000 0.245 311 V C 2.344 178.421 176.094 -0.029 0.000 1.045 311 V CA 1.986 64.265 62.300 -0.035 0.000 1.024 311 V CB -0.854 30.952 31.823 -0.029 0.000 0.651 311 V HN 0.403 nan 8.190 nan 0.000 0.449 312 G N -0.524 108.264 108.800 -0.020 0.000 2.432 312 G HA2 -0.171 3.790 3.960 0.001 0.000 0.219 312 G HA3 -0.171 3.790 3.960 0.001 0.000 0.219 312 G C 1.720 176.613 174.900 -0.013 0.000 1.135 312 G CA 1.003 46.095 45.100 -0.013 0.000 0.767 312 G HN 0.601 nan 8.290 nan 0.000 0.550 313 A N 1.020 123.830 122.820 -0.016 0.000 1.929 313 A HA 0.390 4.711 4.320 0.001 0.000 0.216 313 A C 2.766 180.335 177.584 -0.025 0.000 1.176 313 A CA 1.934 53.963 52.037 -0.013 0.000 0.628 313 A CB -0.607 18.385 19.000 -0.013 0.000 0.816 313 A HN 0.674 nan 8.150 nan 0.000 0.444 314 A N -0.046 122.745 122.820 -0.048 0.000 1.930 314 A HA -0.030 4.291 4.320 0.001 0.000 0.217 314 A C 2.083 179.630 177.584 -0.062 0.000 1.175 314 A CA 1.358 53.340 52.037 -0.091 0.000 0.627 314 A CB -0.553 18.373 19.000 -0.123 0.000 0.815 314 A HN 0.477 nan 8.150 nan 0.000 0.443 315 I N -0.340 120.210 120.570 -0.032 0.000 2.226 315 I HA -0.295 3.876 4.170 0.001 0.000 0.245 315 I C 2.462 178.587 176.117 0.014 0.000 1.100 315 I CA 1.561 62.857 61.300 -0.007 0.000 1.374 315 I CB -0.233 37.765 38.000 -0.003 0.000 1.057 315 I HN 0.320 nan 8.210 nan 0.000 0.413 316 K N 0.696 121.103 120.400 0.013 0.000 2.026 316 K HA -0.141 4.180 4.320 0.001 0.000 0.208 316 K C 2.091 178.720 176.600 0.048 0.000 1.048 316 K CA 1.419 57.722 56.287 0.026 0.000 0.929 316 K CB -0.223 32.288 32.500 0.020 0.000 0.713 316 K HN 0.299 nan 8.250 nan 0.000 0.439 317 I N 1.189 121.789 120.570 0.050 0.000 2.208 317 I HA -0.302 3.869 4.170 0.001 0.000 0.245 317 I C 2.336 178.552 176.117 0.167 0.000 1.097 317 I CA 1.332 62.694 61.300 0.102 0.000 1.363 317 I CB -0.301 37.753 38.000 0.089 0.000 1.051 317 I HN 0.123 nan 8.210 nan 0.000 0.413 318 I N 0.365 121.016 120.570 0.134 0.000 2.226 318 I HA -0.281 3.889 4.170 0.001 0.000 0.245 318 I C 2.733 178.943 176.117 0.156 0.000 1.100 318 I CA 1.396 62.816 61.300 0.199 0.000 1.374 318 I CB -0.375 37.699 38.000 0.123 0.000 1.057 318 I HN 0.156 nan 8.210 nan 0.000 0.413 319 R N 0.127 120.687 120.500 0.099 0.000 2.081 319 R HA -0.236 4.105 4.340 0.001 0.000 0.235 319 R C 2.306 178.650 176.300 0.075 0.000 1.131 319 R CA 1.430 57.575 56.100 0.076 0.000 0.960 319 R CB -0.412 29.917 30.300 0.049 0.000 0.856 319 R HN 0.266 nan 8.270 nan 0.000 0.436 320 Q N 1.003 120.849 119.800 0.077 0.000 2.084 320 Q HA -0.026 4.314 4.340 0.001 0.000 0.202 320 Q C 0.663 176.703 176.000 0.065 0.000 0.978 320 Q CA 1.293 57.129 55.803 0.056 0.000 0.844 320 Q CB -0.094 28.678 28.738 0.056 0.000 0.898 320 Q HN 0.220 nan 8.270 nan 0.000 0.426 324 K N 0.748 121.064 120.400 -0.141 0.000 2.097 324 K HA -0.016 4.305 4.320 0.001 0.000 0.206 324 K C 0.725 177.022 176.600 -0.505 0.000 1.049 324 K CA 1.866 57.924 56.287 -0.382 0.000 0.933 324 K CB -0.084 32.056 32.500 -0.601 0.000 0.717 324 K HN 0.123 nan 8.250 nan 0.000 0.442 325 F N 0.423 120.373 119.950 0.001 0.000 2.678 325 F HA 0.260 4.788 4.527 0.001 0.000 0.305 325 F C -0.298 175.499 175.800 -0.005 0.000 1.090 325 F CA -0.418 57.576 58.000 -0.010 0.000 1.272 325 F CB -0.218 38.770 39.000 -0.020 0.000 1.060 325 F HN 0.033 nan 8.300 nan 0.000 0.576 326 N N 1.418 120.185 118.700 0.113 0.000 2.696 326 N HA -0.194 4.547 4.740 0.001 0.000 0.256 326 N C -1.003 174.564 175.510 0.095 0.000 1.031 326 N CA 0.196 53.294 53.050 0.079 0.000 0.730 326 N CB -1.079 37.439 38.487 0.052 0.000 0.894 326 N HN 0.233 nan 8.380 nan 0.000 0.544 327 L N -0.183 121.109 121.223 0.116 0.000 2.303 327 L HA 0.534 4.875 4.340 0.001 0.000 0.266 327 L C 0.373 177.293 176.870 0.083 0.000 1.011 327 L CA -1.187 53.711 54.840 0.097 0.000 0.818 327 L CB 1.145 43.270 42.059 0.110 0.000 1.326 327 L HN 0.175 nan 8.230 nan 0.000 0.435 328 D N 0.461 120.902 120.400 0.070 0.000 2.423 328 D HA 0.101 4.742 4.640 0.001 0.000 0.255 328 D C 0.816 177.162 176.300 0.077 0.000 1.174 328 D CA -0.645 53.394 54.000 0.065 0.000 1.008 328 D CB 1.028 41.859 40.800 0.051 0.000 1.101 328 D HN 0.329 nan 8.370 nan 0.000 0.516 329 L N 0.929 122.195 121.223 0.072 0.000 2.013 329 L HA -0.220 4.121 4.340 0.001 0.000 0.212 329 L C 2.072 178.995 176.870 0.089 0.000 1.073 329 L CA 2.079 56.968 54.840 0.081 0.000 0.753 329 L CB -1.006 41.091 42.059 0.063 0.000 0.890 329 L HN 0.465 nan 8.230 nan 0.000 0.432 330 S N -1.057 114.687 115.700 0.073 0.000 2.359 330 S HA -0.199 4.272 4.470 0.001 0.000 0.224 330 S C 1.780 176.429 174.600 0.083 0.000 1.035 330 S CA 1.810 60.053 58.200 0.072 0.000 1.018 330 S CB -0.636 62.597 63.200 0.056 0.000 0.876 330 S HN 0.651 nan 8.310 nan 0.000 0.448 331 T N 1.900 116.500 114.554 0.077 0.000 2.777 331 T HA -0.035 4.316 4.350 0.001 0.000 0.266 331 T C 1.943 176.694 174.700 0.086 0.000 1.040 331 T CA 1.161 63.304 62.100 0.073 0.000 1.141 331 T CB -0.390 68.512 68.868 0.056 0.000 0.868 331 T HN 0.186 nan 8.240 nan 0.000 0.444 332 V N 1.614 121.593 119.914 0.108 0.000 2.358 332 V HA -0.175 3.946 4.120 0.001 0.000 0.246 332 V C 2.803 179.040 176.094 0.238 0.000 1.047 332 V CA 1.954 64.337 62.300 0.139 0.000 1.035 332 V CB -1.159 30.782 31.823 0.197 0.000 0.658 332 V HN 0.516 nan 8.190 nan 0.000 0.452 333 T N -0.677 114.017 114.554 0.234 0.000 2.684 333 T HA -0.310 4.041 4.350 0.001 0.000 0.267 333 T C 1.919 176.753 174.700 0.224 0.000 1.036 333 T CA 2.012 64.266 62.100 0.257 0.000 1.148 333 T CB -0.252 68.708 68.868 0.153 0.000 0.863 333 T HN 0.522 nan 8.240 nan 0.000 0.436 334 Q N 0.409 120.298 119.800 0.148 0.000 2.124 334 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 334 Q C 2.447 178.504 176.000 0.093 0.000 0.977 334 Q CA 1.390 57.261 55.803 0.114 0.000 0.850 334 Q CB -0.275 28.516 28.738 0.089 0.000 0.901 334 Q HN 0.559 nan 8.270 nan 0.000 0.429 335 A N -0.183 122.681 122.820 0.072 0.000 1.902 335 A HA -0.156 4.164 4.320 0.001 0.000 0.217 335 A C 1.697 179.234 177.584 -0.078 0.000 1.181 335 A CA 1.103 53.134 52.037 -0.010 0.000 0.623 335 A CB -0.803 18.178 19.000 -0.031 0.000 0.818 335 A HN 0.470 nan 8.150 nan 0.000 0.443 336 F N -0.025 119.937 119.950 0.020 0.000 2.171 336 F HA -0.083 4.445 4.527 0.001 0.000 0.300 336 F C 2.103 177.866 175.800 -0.062 0.000 1.090 336 F CA 1.207 59.199 58.000 -0.013 0.000 1.293 336 F CB -0.411 38.613 39.000 0.041 0.000 1.013 336 F HN 0.096 nan 8.300 nan 0.000 0.486 337 L N -0.316 121.032 121.223 0.209 0.000 2.083 337 L HA -0.222 4.119 4.340 0.001 0.000 0.209 337 L C 2.170 179.055 176.870 0.025 0.000 1.083 337 L CA 1.162 56.109 54.840 0.178 0.000 0.752 337 L CB -0.478 41.691 42.059 0.183 0.000 0.899 337 L HN -0.010 nan 8.230 nan 0.000 0.433 338 K N -0.548 119.845 120.400 -0.012 0.000 2.418 338 K HA 0.048 4.369 4.320 0.001 0.000 0.195 338 K C 0.801 177.357 176.600 -0.073 0.000 1.035 338 K CA 0.521 56.793 56.287 -0.025 0.000 1.003 338 K CB -0.211 32.251 32.500 -0.065 0.000 0.793 338 K HN 0.325 nan 8.250 nan 0.000 0.494 339 N N 0.829 119.425 118.700 -0.174 0.000 2.275 339 N HA 0.028 4.769 4.740 0.001 0.000 0.236 339 N C -0.734 174.578 175.510 -0.330 0.000 1.154 339 N CA -0.006 52.934 53.050 -0.184 0.000 0.866 339 N CB 0.696 39.071 38.487 -0.187 0.000 1.093 339 N HN -0.125 nan 8.380 nan 0.000 0.515 340 S N -0.095 115.195 115.700 -0.682 0.000 3.581 340 S HA -0.214 4.257 4.470 0.001 0.000 0.354 340 S C 1.251 175.095 174.600 -1.260 0.000 1.059 340 S CA 0.845 58.142 58.200 -1.504 0.000 1.060 340 S CB -1.622 61.056 63.200 -0.870 0.000 0.908 340 S HN 0.765 nan 8.310 nan 0.000 0.475 341 G N 0.012 108.436 108.800 -0.627 0.000 2.168 341 G HA2 -0.320 3.640 3.960 0.001 0.000 0.263 341 G HA3 -0.320 3.640 3.960 0.001 0.000 0.263 341 G C -0.287 174.707 174.900 0.157 0.000 0.977 341 G CA 0.517 45.620 45.100 0.004 0.000 0.659 341 G HN 0.737 nan 8.290 nan 0.000 0.533 342 E N 0.060 120.290 120.200 0.049 0.000 2.265 342 E HA 0.333 4.684 4.350 0.001 0.000 0.272 342 E C 1.462 178.175 176.600 0.188 0.000 1.067 342 E CA -0.485 55.967 56.400 0.086 0.000 0.900 342 E CB 1.078 30.786 29.700 0.014 0.000 1.017 342 E HN 0.217 nan 8.360 nan 0.000 0.431 343 L N 4.273 125.644 121.223 0.245 0.000 1.994 343 L HA -0.197 4.144 4.340 0.001 0.000 0.208 343 L C 2.081 179.033 176.870 0.138 0.000 1.071 343 L CA 2.057 57.075 54.840 0.297 0.000 0.745 343 L CB -0.427 41.784 42.059 0.253 0.000 0.892 343 L HN 0.534 nan 8.230 nan 0.000 0.431 344 E N -0.068 120.194 120.200 0.104 0.000 2.051 344 E HA -0.166 4.185 4.350 0.001 0.000 0.192 344 E C 2.093 178.728 176.600 0.059 0.000 0.991 344 E CA 1.696 58.143 56.400 0.078 0.000 0.799 344 E CB -0.485 29.257 29.700 0.069 0.000 0.748 344 E HN 0.559 nan 8.360 nan 0.000 0.449 345 A N -0.518 122.331 122.820 0.048 0.000 1.902 345 A HA -0.161 4.160 4.320 0.001 0.000 0.217 345 A C 2.463 180.058 177.584 0.019 0.000 1.181 345 A CA 2.103 54.165 52.037 0.041 0.000 0.623 345 A CB -1.049 17.971 19.000 0.032 0.000 0.818 345 A HN 0.365 nan 8.150 nan 0.000 0.443 346 T N -0.611 113.906 114.554 -0.063 0.000 2.708 346 T HA -0.144 4.207 4.350 0.001 0.000 0.266 346 T C 2.301 176.923 174.700 -0.130 0.000 1.037 346 T CA 1.771 63.755 62.100 -0.193 0.000 1.146 346 T CB -0.375 68.113 68.868 -0.635 0.000 0.865 346 T HN 0.524 nan 8.240 nan 0.000 0.435 347 S N 0.814 116.470 115.700 -0.073 0.000 2.359 347 S HA -0.110 4.360 4.470 0.001 0.000 0.224 347 S C 2.384 176.997 174.600 0.021 0.000 1.035 347 S CA 1.427 59.647 58.200 0.033 0.000 1.018 347 S CB -0.565 62.721 63.200 0.142 0.000 0.876 347 S HN 0.519 nan 8.310 nan 0.000 0.448 348 A N 0.429 123.275 122.820 0.044 0.000 1.902 348 A HA -0.014 4.306 4.320 0.001 0.000 0.217 348 A C 1.977 179.557 177.584 -0.007 0.000 1.181 348 A CA 1.635 53.697 52.037 0.041 0.000 0.623 348 A CB -1.034 18.003 19.000 0.062 0.000 0.818 348 A HN 0.676 nan 8.150 nan 0.000 0.443 349 F N 0.610 120.484 119.950 -0.128 0.000 2.134 349 F HA -0.117 4.411 4.527 0.001 0.000 0.299 349 F C 1.855 177.509 175.800 -0.244 0.000 1.097 349 F CA 1.627 59.537 58.000 -0.149 0.000 1.264 349 F CB -0.308 38.611 39.000 -0.136 0.000 1.001 349 F HN 0.135 nan 8.300 nan 0.000 0.479 350 L N -0.226 120.701 121.223 -0.493 0.000 2.083 350 L HA -0.171 4.170 4.340 0.001 0.000 0.209 350 L C 2.735 179.055 176.870 -0.917 0.000 1.083 350 L CA 1.096 55.412 54.840 -0.872 0.000 0.752 350 L CB -1.105 40.230 42.059 -1.206 0.000 0.899 350 L HN 0.261 nan 8.230 nan 0.000 0.433 351 A N -0.357 122.101 122.820 -0.603 0.000 1.929 351 A HA -0.137 4.184 4.320 0.001 0.000 0.216 351 A C 2.314 179.820 177.584 -0.131 0.000 1.176 351 A CA 1.804 53.764 52.037 -0.128 0.000 0.628 351 A CB -0.293 18.806 19.000 0.164 0.000 0.816 351 A HN 0.487 nan 8.150 nan 0.000 0.444 352 S N -3.441 112.141 115.700 -0.197 0.000 2.603 352 S HA 0.436 4.907 4.470 0.001 0.000 0.232 352 S C 1.281 175.733 174.600 -0.248 0.000 1.016 352 S CA 1.064 59.168 58.200 -0.160 0.000 0.976 352 S CB 0.269 63.422 63.200 -0.079 0.000 0.921 352 S HN 1.891 nan 8.310 nan 0.000 0.516 353 G N 1.633 110.136 108.800 -0.494 0.000 2.162 353 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 353 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 353 G C -0.225 174.456 174.900 -0.364 0.000 0.976 353 G CA 0.448 45.152 45.100 -0.661 0.000 0.655 353 G HN 0.980 nan 8.290 nan 0.000 0.533 354 Q N -1.220 118.518 119.800 -0.104 0.000 2.391 354 Q HA 0.700 5.040 4.340 0.001 0.000 0.279 354 Q C -0.380 175.770 176.000 0.251 0.000 1.028 354 Q CA -1.274 54.651 55.803 0.205 0.000 0.836 354 Q CB 1.450 30.230 28.738 0.070 0.000 1.414 354 Q HN 0.299 nan 8.270 nan 0.000 0.397 355 R N 0.334 120.990 120.500 0.260 0.000 2.582 355 R HA 0.383 4.724 4.340 0.001 0.000 0.271 355 R C 0.879 177.236 176.300 0.095 0.000 1.078 355 R CA 0.501 56.703 56.100 0.170 0.000 1.127 355 R CB 0.612 30.992 30.300 0.132 0.000 1.038 355 R HN 0.870 nan 8.270 nan 0.000 0.500 356 A N 1.923 124.791 122.820 0.080 0.000 2.015 356 A HA -0.166 4.155 4.320 0.001 0.000 0.219 356 A C 1.243 178.847 177.584 0.035 0.000 1.163 356 A CA 1.632 53.699 52.037 0.049 0.000 0.646 356 A CB -0.322 18.708 19.000 0.050 0.000 0.806 356 A HN 0.857 nan 8.150 nan 0.000 0.448 357 D N -2.002 118.436 120.400 0.063 0.000 2.349 357 D HA 0.244 4.885 4.640 0.001 0.000 0.224 357 D C 1.210 177.455 176.300 -0.090 0.000 1.029 357 D CA 0.879 54.909 54.000 0.049 0.000 0.879 357 D CB -0.664 40.250 40.800 0.190 0.000 0.906 357 D HN 0.707 nan 8.370 nan 0.000 0.528 358 G N -0.791 107.967 108.800 -0.070 0.000 2.184 358 G HA2 -0.317 3.644 3.960 0.001 0.000 0.264 358 G HA3 -0.317 3.644 3.960 0.001 0.000 0.264 358 G C -0.161 174.619 174.900 -0.200 0.000 0.975 358 G CA 0.376 45.380 45.100 -0.161 0.000 0.642 358 G HN 0.378 nan 8.290 nan 0.000 0.536 359 Y N 1.704 121.995 120.300 -0.016 0.000 2.354 359 Y HA 0.564 5.114 4.550 0.001 0.000 0.322 359 Y C -1.240 174.619 175.900 -0.068 0.000 1.253 359 Y CA -1.934 56.130 58.100 -0.060 0.000 1.272 359 Y CB 1.044 39.507 38.460 0.004 0.000 1.255 359 Y HN 0.021 nan 8.280 nan 0.000 0.500 360 P HA 0.264 nan 4.420 nan 0.000 0.278 360 P C -0.506 176.821 177.300 0.046 0.000 1.266 360 P CA -0.324 62.750 63.100 -0.044 0.000 0.807 360 P CB 1.256 32.831 31.700 -0.210 0.000 1.094 361 I N -2.957 117.586 120.570 -0.044 0.000 3.021 361 I HA 0.390 4.561 4.170 0.001 0.000 0.303 361 I C -0.320 175.833 176.117 0.058 0.000 1.044 361 I CA -0.953 60.304 61.300 -0.072 0.000 1.266 361 I CB 0.221 38.002 38.000 -0.365 0.000 1.447 361 I HN 0.184 nan 8.210 nan 0.000 0.593 362 W N 2.648 123.934 121.300 -0.023 0.000 2.272 362 W HA 0.463 5.124 4.660 0.001 0.000 0.318 362 W C 0.533 177.061 176.519 0.015 0.000 1.255 362 W CA -0.034 57.290 57.345 -0.036 0.000 1.200 362 W CB 1.029 30.344 29.460 -0.243 0.000 1.170 362 W HN 0.662 nan 8.180 nan 0.000 0.549 363 S N 1.973 117.816 115.700 0.238 0.000 2.704 363 S HA 0.485 4.956 4.470 0.001 0.000 0.305 363 S C 0.968 175.672 174.600 0.174 0.000 1.107 363 S CA -0.818 57.478 58.200 0.160 0.000 0.993 363 S CB 2.052 65.319 63.200 0.110 0.000 1.110 363 S HN 0.479 nan 8.310 nan 0.000 0.534 364 R N 0.680 121.253 120.500 0.120 0.000 2.091 364 R HA -0.091 4.249 4.340 0.001 0.000 0.238 364 R C 2.283 178.648 176.300 0.108 0.000 1.136 364 R CA 2.197 58.359 56.100 0.103 0.000 0.959 364 R CB -1.251 29.092 30.300 0.072 0.000 0.856 364 R HN 0.806 nan 8.270 nan 0.000 0.437 365 Q N 0.511 120.370 119.800 0.100 0.000 2.124 365 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 365 Q C 1.228 177.306 176.000 0.129 0.000 0.977 365 Q CA 2.195 58.054 55.803 0.092 0.000 0.850 365 Q CB -0.249 28.531 28.738 0.070 0.000 0.901 365 Q HN 0.425 nan 8.270 nan 0.000 0.429 366 D N 0.149 120.658 120.400 0.181 0.000 2.117 366 D HA -0.144 4.497 4.640 0.001 0.000 0.197 366 D C 1.259 177.757 176.300 0.329 0.000 0.987 366 D CA 1.313 55.472 54.000 0.265 0.000 0.829 366 D CB -0.202 40.772 40.800 0.291 0.000 0.961 366 D HN 0.343 nan 8.370 nan 0.000 0.460 367 D N 0.513 121.086 120.400 0.288 0.000 2.144 367 D HA -0.065 4.576 4.640 0.001 0.000 0.199 367 D C 2.322 178.679 176.300 0.095 0.000 0.984 367 D CA 0.317 54.413 54.000 0.160 0.000 0.834 367 D CB -0.139 40.714 40.800 0.088 0.000 0.955 367 D HN 0.277 nan 8.370 nan 0.000 0.465 368 I N 1.059 121.685 120.570 0.094 0.000 2.252 368 I HA -0.226 3.945 4.170 0.001 0.000 0.245 368 I C 1.763 177.921 176.117 0.069 0.000 1.102 368 I CA 0.963 62.301 61.300 0.063 0.000 1.385 368 I CB -0.067 37.967 38.000 0.056 0.000 1.064 368 I HN -0.154 nan 8.210 nan 0.000 0.414 369 D N 0.669 121.128 120.400 0.097 0.000 2.178 369 D HA -0.170 4.470 4.640 0.001 0.000 0.201 369 D C 1.986 178.346 176.300 0.100 0.000 0.980 369 D CA 0.990 55.047 54.000 0.095 0.000 0.842 369 D CB -0.266 40.602 40.800 0.113 0.000 0.948 369 D HN 0.165 nan 8.370 nan 0.000 0.472 370 L N 0.780 122.078 121.223 0.126 0.000 2.191 370 L HA -0.145 4.195 4.340 0.001 0.000 0.212 370 L C 1.819 178.713 176.870 0.040 0.000 1.103 370 L CA 1.502 56.401 54.840 0.099 0.000 0.769 370 L CB -0.218 41.882 42.059 0.068 0.000 0.908 370 L HN -0.088 nan 8.230 nan 0.000 0.438 371 Q N 0.007 119.826 119.800 0.030 0.000 2.331 371 Q HA -0.005 4.336 4.340 0.001 0.000 0.203 371 Q C 0.448 176.458 176.000 0.017 0.000 0.944 371 Q CA 0.421 56.231 55.803 0.012 0.000 0.892 371 Q CB -0.075 28.666 28.738 0.006 0.000 0.983 371 Q HN 0.500 nan 8.270 nan 0.000 0.482 372 K N 2.491 122.908 120.400 0.029 0.000 2.402 372 K HA -0.028 4.293 4.320 0.001 0.000 0.285 372 K C 0.083 176.697 176.600 0.024 0.000 1.054 372 K CA -0.043 56.260 56.287 0.026 0.000 1.001 372 K CB 0.384 32.904 32.500 0.033 0.000 0.946 372 K HN -0.080 nan 8.250 nan 0.000 0.473 373 D N 3.621 124.030 120.400 0.017 0.000 2.885 373 D HA -0.034 4.607 4.640 0.001 0.000 0.234 373 D C -0.941 175.369 176.300 0.016 0.000 1.129 373 D CA 0.171 54.180 54.000 0.014 0.000 0.991 373 D CB -0.272 40.534 40.800 0.009 0.000 1.137 373 D HN 0.422 nan 8.370 nan 0.000 0.459 374 D N 0.020 120.433 120.400 0.021 0.000 2.498 374 D HA 0.079 4.719 4.640 0.001 0.000 0.247 374 D C 1.020 177.334 176.300 0.023 0.000 1.070 374 D CA -0.591 53.421 54.000 0.021 0.000 0.842 374 D CB 1.669 42.482 40.800 0.023 0.000 1.361 374 D HN -0.151 nan 8.370 nan 0.000 0.484 375 E N 2.177 122.389 120.200 0.020 0.000 2.031 375 E HA -0.190 4.161 4.350 0.001 0.000 0.193 375 E C 0.807 177.421 176.600 0.023 0.000 0.994 375 E CA 1.801 58.213 56.400 0.020 0.000 0.800 375 E CB 0.024 29.734 29.700 0.016 0.000 0.752 375 E HN 0.560 nan 8.360 nan 0.000 0.447 376 D N -0.576 119.836 120.400 0.020 0.000 2.117 376 D HA -0.127 4.513 4.640 0.001 0.000 0.197 376 D C 1.885 178.200 176.300 0.026 0.000 0.987 376 D CA 1.878 55.890 54.000 0.020 0.000 0.829 376 D CB -0.493 40.317 40.800 0.016 0.000 0.961 376 D HN 0.265 nan 8.370 nan 0.000 0.460 377 T N 0.914 115.486 114.554 0.031 0.000 2.746 377 T HA -0.173 4.178 4.350 0.001 0.000 0.267 377 T C 1.983 176.716 174.700 0.055 0.000 1.039 377 T CA 1.167 63.292 62.100 0.042 0.000 1.142 377 T CB -0.007 68.887 68.868 0.044 0.000 0.866 377 T HN -0.027 nan 8.240 nan 0.000 0.444 378 R N 1.506 122.037 120.500 0.052 0.000 2.092 378 R HA -0.010 4.331 4.340 0.001 0.000 0.231 378 R C 2.144 178.480 176.300 0.059 0.000 1.119 378 R CA 1.523 57.660 56.100 0.062 0.000 0.970 378 R CB -0.467 29.862 30.300 0.048 0.000 0.864 378 R HN 0.508 nan 8.270 nan 0.000 0.440 379 E N -0.473 119.752 120.200 0.042 0.000 2.106 379 E HA -0.111 4.240 4.350 0.001 0.000 0.192 379 E C 1.868 178.488 176.600 0.033 0.000 0.984 379 E CA 1.086 57.507 56.400 0.035 0.000 0.806 379 E CB -0.157 29.558 29.700 0.025 0.000 0.750 379 E HN 0.452 nan 8.360 nan 0.000 0.458 380 A N 1.204 124.043 122.820 0.032 0.000 1.933 380 A HA -0.138 4.183 4.320 0.001 0.000 0.218 380 A C 2.165 179.764 177.584 0.024 0.000 1.175 380 A CA 0.975 53.023 52.037 0.019 0.000 0.628 380 A CB -0.490 18.521 19.000 0.018 0.000 0.814 380 A HN 0.124 nan 8.150 nan 0.000 0.444 381 L N -0.754 120.513 121.223 0.073 0.000 2.109 381 L HA -0.105 4.236 4.340 0.001 0.000 0.207 381 L C 2.435 179.385 176.870 0.132 0.000 1.086 381 L CA 0.697 55.625 54.840 0.146 0.000 0.760 381 L CB -0.394 41.797 42.059 0.221 0.000 0.910 381 L HN 0.226 nan 8.230 nan 0.000 0.437 382 V N 0.110 120.076 119.914 0.087 0.000 2.490 382 V HA -0.268 3.853 4.120 0.001 0.000 0.250 382 V C 2.581 178.687 176.094 0.021 0.000 1.061 382 V CA 1.575 63.909 62.300 0.057 0.000 1.064 382 V CB -0.532 31.321 31.823 0.050 0.000 0.670 382 V HN 0.425 nan 8.190 nan 0.000 0.461 383 K N 0.699 121.107 120.400 0.014 0.000 2.103 383 K HA -0.181 4.140 4.320 0.001 0.000 0.204 383 K C 2.246 178.835 176.600 -0.019 0.000 1.052 383 K CA 1.596 57.890 56.287 0.011 0.000 0.945 383 K CB -0.062 32.438 32.500 -0.001 0.000 0.722 383 K HN 0.429 nan 8.250 nan 0.000 0.443 384 K N -0.844 119.481 120.400 -0.125 0.000 2.103 384 K HA -0.070 4.251 4.320 0.001 0.000 0.204 384 K C 1.327 177.588 176.600 -0.566 0.000 1.052 384 K CA 1.164 57.239 56.287 -0.353 0.000 0.945 384 K CB 0.079 32.254 32.500 -0.541 0.000 0.722 384 K HN 0.045 nan 8.250 nan 0.000 0.443 385 F N -0.294 119.444 119.950 -0.353 0.000 2.727 385 F HA 0.325 4.853 4.527 0.001 0.000 0.302 385 F C 0.598 175.616 175.800 -1.303 0.000 1.107 385 F CA 0.388 57.952 58.000 -0.727 0.000 1.277 385 F CB 1.338 40.007 39.000 -0.551 0.000 1.079 385 F HN 0.159 nan 8.300 nan 0.000 0.594 386 G N 0.538 109.006 108.800 -0.553 0.000 2.719 386 G HA2 0.102 4.063 3.960 0.001 0.000 0.686 386 G HA3 0.102 4.063 3.960 0.001 0.000 0.686 386 G C 0.687 175.521 174.900 -0.111 0.000 1.201 386 G CA -0.544 44.347 45.100 -0.348 0.000 0.768 386 G HN 0.448 nan 8.290 nan 0.000 0.629 387 A N 0.677 123.491 122.820 -0.009 0.000 1.908 387 A HA -0.105 4.216 4.320 0.001 0.000 0.218 387 A C 2.329 179.927 177.584 0.023 0.000 1.181 387 A CA 2.533 54.583 52.037 0.022 0.000 0.627 387 A CB -0.492 18.528 19.000 0.034 0.000 0.818 387 A HN 0.903 nan 8.150 nan 0.000 0.445 388 Q N -0.618 119.194 119.800 0.020 0.000 2.061 388 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 388 Q C 1.915 177.931 176.000 0.026 0.000 0.984 388 Q CA 1.511 57.331 55.803 0.028 0.000 0.846 388 Q CB -0.259 28.508 28.738 0.047 0.000 0.902 388 Q HN 0.639 nan 8.270 nan 0.000 0.421 389 N N -0.019 118.695 118.700 0.023 0.000 2.166 389 N HA -0.115 4.626 4.740 0.001 0.000 0.186 389 N C 1.833 177.426 175.510 0.139 0.000 1.019 389 N CA 0.885 53.989 53.050 0.090 0.000 0.856 389 N CB -0.206 38.357 38.487 0.126 0.000 0.993 389 N HN 0.046 nan 8.380 nan 0.000 0.426 390 V N 1.452 121.456 119.914 0.150 0.000 2.358 390 V HA -0.162 3.958 4.120 0.001 0.000 0.246 390 V C 2.397 178.495 176.094 0.006 0.000 1.047 390 V CA 1.751 64.145 62.300 0.156 0.000 1.035 390 V CB -0.877 31.043 31.823 0.161 0.000 0.658 390 V HN 0.279 nan 8.190 nan 0.000 0.452 391 A N -0.166 122.657 122.820 0.006 0.000 1.898 391 A HA -0.238 4.083 4.320 0.001 0.000 0.216 391 A C 2.386 179.942 177.584 -0.047 0.000 1.181 391 A CA 1.960 53.987 52.037 -0.017 0.000 0.620 391 A CB -0.540 18.460 19.000 -0.000 0.000 0.819 391 A HN 0.470 nan 8.150 nan 0.000 0.442 392 R N -1.001 119.469 120.500 -0.049 0.000 2.096 392 R HA -0.151 4.190 4.340 0.001 0.000 0.235 392 R C 2.373 178.589 176.300 -0.139 0.000 1.127 392 R CA 1.634 57.694 56.100 -0.067 0.000 0.968 392 R CB -0.167 30.099 30.300 -0.057 0.000 0.861 392 R HN 0.378 nan 8.270 nan 0.000 0.440 393 R N 0.751 121.075 120.500 -0.294 0.000 2.075 393 R HA -0.016 4.325 4.340 0.001 0.000 0.232 393 R C 1.980 178.088 176.300 -0.320 0.000 1.126 393 R CA 1.539 57.304 56.100 -0.558 0.000 0.963 393 R CB -0.506 28.997 30.300 -1.328 0.000 0.858 393 R HN 0.289 nan 8.270 nan 0.000 0.435 394 I N 0.584 121.019 120.570 -0.225 0.000 2.179 394 I HA -0.254 3.917 4.170 0.001 0.000 0.242 394 I C 1.972 178.032 176.117 -0.096 0.000 1.088 394 I CA 1.331 62.547 61.300 -0.140 0.000 1.357 394 I CB -0.301 37.648 38.000 -0.086 0.000 1.051 394 I HN 0.202 nan 8.210 nan 0.000 0.409 395 E N 0.315 120.477 120.200 -0.064 0.000 2.106 395 E HA -0.210 4.141 4.350 0.001 0.000 0.192 395 E C 1.997 178.587 176.600 -0.016 0.000 0.984 395 E CA 1.170 57.549 56.400 -0.035 0.000 0.806 395 E CB -0.351 29.342 29.700 -0.012 0.000 0.750 395 E HN 0.414 nan 8.360 nan 0.000 0.458 396 F N 1.899 121.749 119.950 -0.166 0.000 2.102 396 F HA -0.119 4.409 4.527 0.001 0.000 0.298 396 F C 2.075 177.780 175.800 -0.158 0.000 1.105 396 F CA 1.458 59.360 58.000 -0.163 0.000 1.239 396 F CB 0.104 38.976 39.000 -0.213 0.000 0.991 396 F HN -0.140 nan 8.300 nan 0.000 0.474 397 R N 0.233 120.632 120.500 -0.169 0.000 2.310 397 R HA 0.038 4.379 4.340 0.001 0.000 0.202 397 R C 0.933 177.116 176.300 -0.194 0.000 0.933 397 R CA 0.022 55.979 56.100 -0.238 0.000 1.054 397 R CB -0.059 30.145 30.300 -0.159 0.000 0.985 397 R HN 0.218 nan 8.270 nan 0.000 0.489 398 K N 0.000 120.304 120.400 -0.160 0.000 2.780 398 K HA 0.000 4.321 4.320 0.001 0.000 0.191 398 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 398 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543