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_A 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 0.000 176.077 176.094 -0.029 0.000 1.182 306 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 306 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 307 S N 3.083 118.767 115.700 -0.026 0.000 2.585 307 S HA 0.331 4.801 4.470 -0.000 0.000 0.273 307 S C 0.831 175.419 174.600 -0.020 0.000 1.339 307 S CA -0.082 58.105 58.200 -0.021 0.000 1.028 307 S CB 1.507 64.696 63.200 -0.018 0.000 0.906 307 S HN 0.901 nan 8.310 nan 0.000 0.528 308 Q N 0.997 120.787 119.800 -0.017 0.000 2.124 308 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 308 Q C -0.539 175.452 176.000 -0.015 0.000 0.977 308 Q CA 1.696 57.490 55.803 -0.015 0.000 0.850 308 Q CB -2.103 26.628 28.738 -0.012 0.000 0.901 308 Q HN 0.654 nan 8.270 nan 0.000 0.429 309 P HA -0.128 nan 4.420 nan 0.000 0.216 309 P C 0.987 178.278 177.300 -0.016 0.000 1.153 309 P CA 1.216 64.309 63.100 -0.012 0.000 0.848 309 P CB -0.027 31.667 31.700 -0.010 0.000 0.787 310 E N -0.685 119.503 120.200 -0.020 0.000 2.077 310 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 310 E C 1.923 178.503 176.600 -0.034 0.000 0.989 310 E CA 1.111 57.495 56.400 -0.027 0.000 0.800 310 E CB -0.555 29.127 29.700 -0.030 0.000 0.746 310 E HN 0.053 nan 8.360 nan 0.000 0.452 311 V N 0.822 120.717 119.914 -0.031 0.000 2.358 311 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 311 V C 2.349 178.427 176.094 -0.027 0.000 1.047 311 V CA 1.883 64.163 62.300 -0.033 0.000 1.035 311 V CB -0.981 30.826 31.823 -0.027 0.000 0.658 311 V HN 0.392 nan 8.190 nan 0.000 0.452 312 G N -0.183 108.606 108.800 -0.019 0.000 2.418 312 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 312 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 312 G C 1.774 176.667 174.900 -0.012 0.000 1.158 312 G CA 1.061 46.154 45.100 -0.012 0.000 0.771 312 G HN 0.599 nan 8.290 nan 0.000 0.545 313 A N 1.182 123.993 122.820 -0.015 0.000 1.902 313 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 313 A C 2.822 180.392 177.584 -0.023 0.000 1.181 313 A CA 2.292 54.321 52.037 -0.012 0.000 0.623 313 A CB -0.807 18.185 19.000 -0.013 0.000 0.818 313 A HN 0.783 nan 8.150 nan 0.000 0.443 314 A N -0.094 122.698 122.820 -0.048 0.000 1.902 314 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 314 A C 2.122 179.673 177.584 -0.056 0.000 1.181 314 A CA 1.504 53.487 52.037 -0.090 0.000 0.623 314 A CB -0.607 18.320 19.000 -0.121 0.000 0.818 314 A HN 0.494 nan 8.150 nan 0.000 0.443 315 I N -0.504 120.050 120.570 -0.028 0.000 2.226 315 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 315 I C 2.332 178.460 176.117 0.018 0.000 1.100 315 I CA 1.212 62.511 61.300 -0.003 0.000 1.374 315 I CB -0.205 37.795 38.000 -0.001 0.000 1.057 315 I HN 0.188 nan 8.210 nan 0.000 0.413 316 K N 0.850 121.259 120.400 0.015 0.000 2.026 316 K HA -0.107 4.212 4.320 -0.000 0.000 0.208 316 K C 2.011 178.641 176.600 0.050 0.000 1.048 316 K CA 1.569 57.873 56.287 0.028 0.000 0.929 316 K CB -0.586 31.926 32.500 0.021 0.000 0.713 316 K HN 0.356 nan 8.250 nan 0.000 0.439 317 I N 0.859 121.463 120.570 0.056 0.000 2.179 317 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 317 I C 2.389 178.611 176.117 0.175 0.000 1.088 317 I CA 1.153 62.521 61.300 0.113 0.000 1.357 317 I CB -0.339 37.728 38.000 0.112 0.000 1.051 317 I HN 0.029 nan 8.210 nan 0.000 0.409 318 I N 0.477 121.136 120.570 0.147 0.000 2.208 318 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 318 I C 2.757 178.967 176.117 0.156 0.000 1.097 318 I CA 1.506 62.928 61.300 0.203 0.000 1.363 318 I CB -0.389 37.686 38.000 0.125 0.000 1.051 318 I HN 0.178 nan 8.210 nan 0.000 0.413 319 R N 0.309 120.869 120.500 0.100 0.000 2.075 319 R HA -0.169 4.170 4.340 -0.000 0.000 0.232 319 R C 2.310 178.654 176.300 0.074 0.000 1.126 319 R CA 1.260 57.406 56.100 0.076 0.000 0.963 319 R CB -0.343 29.986 30.300 0.050 0.000 0.858 319 R HN 0.501 nan 8.270 nan 0.000 0.435 320 Q N 0.558 120.403 119.800 0.075 0.000 2.084 320 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 320 Q C 0.999 177.034 176.000 0.058 0.000 0.978 320 Q CA 0.847 56.680 55.803 0.051 0.000 0.844 320 Q CB -0.169 28.600 28.738 0.051 0.000 0.898 320 Q HN 0.271 nan 8.270 nan 0.000 0.426 324 K N 0.117 120.430 120.400 -0.145 0.000 2.097 324 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 324 K C 0.506 176.807 176.600 -0.498 0.000 1.049 324 K CA 1.827 57.886 56.287 -0.381 0.000 0.933 324 K CB -0.117 32.024 32.500 -0.598 0.000 0.717 324 K HN 0.215 nan 8.250 nan 0.000 0.442 325 F N 0.310 120.264 119.950 0.006 0.000 2.678 325 F HA 0.214 4.740 4.527 -0.000 0.000 0.305 325 F C 0.065 175.864 175.800 -0.002 0.000 1.090 325 F CA -0.527 57.470 58.000 -0.005 0.000 1.272 325 F CB -0.213 38.780 39.000 -0.012 0.000 1.060 325 F HN 0.060 nan 8.300 nan 0.000 0.576 326 N N 1.827 120.599 118.700 0.120 0.000 2.671 326 N HA -0.214 4.526 4.740 -0.000 0.000 0.261 326 N C -1.306 174.261 175.510 0.095 0.000 1.053 326 N CA 0.395 53.494 53.050 0.082 0.000 0.732 326 N CB -1.055 37.465 38.487 0.055 0.000 0.887 326 N HN 0.333 nan 8.380 nan 0.000 0.546 327 L N 0.124 121.413 121.223 0.110 0.000 2.333 327 L HA 0.531 4.870 4.340 -0.000 0.000 0.263 327 L C 0.255 177.174 176.870 0.081 0.000 1.014 327 L CA -1.258 53.638 54.840 0.093 0.000 0.820 327 L CB 1.444 43.567 42.059 0.106 0.000 1.352 327 L HN 0.307 nan 8.230 nan 0.000 0.421 328 D N 0.255 120.696 120.400 0.068 0.000 2.383 328 D HA 0.138 4.778 4.640 -0.000 0.000 0.248 328 D C 0.840 177.185 176.300 0.076 0.000 1.170 328 D CA -0.621 53.417 54.000 0.063 0.000 0.977 328 D CB 0.908 41.738 40.800 0.051 0.000 1.120 328 D HN 0.340 nan 8.370 nan 0.000 0.481 329 L N 1.053 122.318 121.223 0.072 0.000 2.013 329 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 329 L C 1.978 178.902 176.870 0.090 0.000 1.073 329 L CA 2.075 56.964 54.840 0.082 0.000 0.753 329 L CB -1.067 41.031 42.059 0.064 0.000 0.890 329 L HN 0.508 nan 8.230 nan 0.000 0.432 330 S N -1.111 114.634 115.700 0.074 0.000 2.370 330 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 330 S C 1.782 176.434 174.600 0.086 0.000 1.033 330 S CA 1.722 59.967 58.200 0.075 0.000 1.011 330 S CB -0.647 62.588 63.200 0.059 0.000 0.852 330 S HN 0.646 nan 8.310 nan 0.000 0.457 331 T N 2.108 116.709 114.554 0.080 0.000 2.708 331 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 331 T C 1.957 176.713 174.700 0.094 0.000 1.037 331 T CA 1.351 63.499 62.100 0.080 0.000 1.146 331 T CB -0.450 68.457 68.868 0.064 0.000 0.865 331 T HN 0.201 nan 8.240 nan 0.000 0.435 332 V N 1.524 121.504 119.914 0.110 0.000 2.358 332 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 332 V C 2.793 179.019 176.094 0.221 0.000 1.047 332 V CA 1.989 64.370 62.300 0.136 0.000 1.035 332 V CB -1.197 30.735 31.823 0.183 0.000 0.658 332 V HN 0.519 nan 8.190 nan 0.000 0.452 333 T N -0.644 114.044 114.554 0.223 0.000 2.746 333 T HA -0.291 4.058 4.350 -0.000 0.000 0.267 333 T C 1.924 176.755 174.700 0.217 0.000 1.039 333 T CA 1.947 64.198 62.100 0.251 0.000 1.142 333 T CB -0.241 68.719 68.868 0.153 0.000 0.866 333 T HN 0.537 nan 8.240 nan 0.000 0.444 334 Q N 0.457 120.344 119.800 0.145 0.000 2.170 334 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 334 Q C 2.425 178.478 176.000 0.088 0.000 0.976 334 Q CA 1.300 57.171 55.803 0.113 0.000 0.858 334 Q CB -0.265 28.528 28.738 0.090 0.000 0.907 334 Q HN 0.550 nan 8.270 nan 0.000 0.433 335 A N -0.032 122.830 122.820 0.071 0.000 1.902 335 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 335 A C 1.704 179.234 177.584 -0.091 0.000 1.181 335 A CA 1.130 53.149 52.037 -0.031 0.000 0.623 335 A CB -0.849 18.144 19.000 -0.012 0.000 0.818 335 A HN 0.480 nan 8.150 nan 0.000 0.443 336 F N 0.003 119.953 119.950 0.001 0.000 2.134 336 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 336 F C 2.129 177.887 175.800 -0.069 0.000 1.097 336 F CA 1.321 59.305 58.000 -0.027 0.000 1.264 336 F CB -0.460 38.561 39.000 0.034 0.000 1.001 336 F HN 0.097 nan 8.300 nan 0.000 0.479 337 L N -0.365 120.989 121.223 0.219 0.000 2.083 337 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 337 L C 2.209 179.107 176.870 0.047 0.000 1.083 337 L CA 1.180 56.139 54.840 0.199 0.000 0.752 337 L CB -0.492 41.682 42.059 0.191 0.000 0.899 337 L HN -0.012 nan 8.230 nan 0.000 0.433 338 K N -0.271 120.123 120.400 -0.009 0.000 2.418 338 K HA -0.003 4.317 4.320 -0.000 0.000 0.195 338 K C 0.729 177.284 176.600 -0.075 0.000 1.035 338 K CA 0.704 56.975 56.287 -0.027 0.000 1.003 338 K CB -0.372 32.074 32.500 -0.090 0.000 0.793 338 K HN 0.356 nan 8.250 nan 0.000 0.494 339 N N 0.227 118.820 118.700 -0.178 0.000 2.275 339 N HA 0.043 4.783 4.740 -0.000 0.000 0.236 339 N C -0.772 174.543 175.510 -0.324 0.000 1.154 339 N CA -0.067 52.872 53.050 -0.185 0.000 0.866 339 N CB 0.751 39.117 38.487 -0.202 0.000 1.093 339 N HN -0.153 nan 8.380 nan 0.000 0.515 340 S N 0.048 115.344 115.700 -0.673 0.000 3.581 340 S HA -0.202 4.267 4.470 -0.000 0.000 0.354 340 S C 1.325 175.184 174.600 -1.235 0.000 1.059 340 S CA 0.742 58.027 58.200 -1.526 0.000 1.060 340 S CB -1.743 60.906 63.200 -0.918 0.000 0.908 340 S HN 0.814 nan 8.310 nan 0.000 0.475 341 G N -0.107 108.354 108.800 -0.566 0.000 2.155 341 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 341 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 341 G C -0.313 174.692 174.900 0.175 0.000 0.983 341 G CA 0.571 45.688 45.100 0.028 0.000 0.676 341 G HN 0.718 nan 8.290 nan 0.000 0.528 342 E N -0.243 120.007 120.200 0.083 0.000 2.223 342 E HA 0.432 4.782 4.350 -0.000 0.000 0.282 342 E C 1.404 178.119 176.600 0.192 0.000 1.046 342 E CA -0.638 55.823 56.400 0.103 0.000 0.857 342 E CB 1.273 30.981 29.700 0.012 0.000 1.055 342 E HN 0.181 nan 8.360 nan 0.000 0.409 343 L N 4.464 125.836 121.223 0.248 0.000 1.976 343 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 343 L C 2.100 179.032 176.870 0.102 0.000 1.071 343 L CA 2.063 57.053 54.840 0.250 0.000 0.746 343 L CB -0.446 41.749 42.059 0.227 0.000 0.890 343 L HN 0.724 nan 8.230 nan 0.000 0.432 344 E N -0.575 119.678 120.200 0.088 0.000 2.049 344 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 344 E C 2.044 178.672 176.600 0.047 0.000 1.007 344 E CA 1.577 58.018 56.400 0.068 0.000 0.809 344 E CB -0.302 29.436 29.700 0.064 0.000 0.749 344 E HN 0.615 nan 8.360 nan 0.000 0.450 345 A N 0.153 122.995 122.820 0.037 0.000 1.908 345 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 345 A C 2.411 179.994 177.584 -0.002 0.000 1.181 345 A CA 2.214 54.269 52.037 0.029 0.000 0.627 345 A CB -1.013 18.000 19.000 0.020 0.000 0.818 345 A HN 0.393 nan 8.150 nan 0.000 0.445 346 T N 0.500 114.997 114.554 -0.096 0.000 2.777 346 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 346 T C 2.364 176.970 174.700 -0.156 0.000 1.040 346 T CA 1.943 63.904 62.100 -0.231 0.000 1.141 346 T CB -0.421 68.020 68.868 -0.712 0.000 0.868 346 T HN 0.795 nan 8.240 nan 0.000 0.444 347 S N 2.107 117.755 115.700 -0.088 0.000 2.368 347 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 347 S C 2.474 177.048 174.600 -0.043 0.000 1.029 347 S CA 0.828 59.028 58.200 -0.001 0.000 0.988 347 S CB -0.696 62.604 63.200 0.166 0.000 0.838 347 S HN 0.489 nan 8.310 nan 0.000 0.462 348 A N 1.151 123.980 122.820 0.015 0.000 1.933 348 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 348 A C 1.946 179.514 177.584 -0.026 0.000 1.175 348 A CA 1.434 53.481 52.037 0.017 0.000 0.628 348 A CB -1.000 18.030 19.000 0.050 0.000 0.814 348 A HN 0.553 nan 8.150 nan 0.000 0.444 349 F N 0.524 120.378 119.950 -0.160 0.000 2.113 349 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 349 F C 1.850 177.492 175.800 -0.264 0.000 1.103 349 F CA 1.559 59.456 58.000 -0.171 0.000 1.248 349 F CB -0.292 38.616 39.000 -0.153 0.000 0.999 349 F HN 0.122 nan 8.300 nan 0.000 0.475 350 L N -0.233 120.734 121.223 -0.427 0.000 2.191 350 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 350 L C 2.588 178.924 176.870 -0.891 0.000 1.103 350 L CA 1.032 55.417 54.840 -0.758 0.000 0.769 350 L CB -1.007 40.454 42.059 -0.997 0.000 0.908 350 L HN 0.275 nan 8.230 nan 0.000 0.438 351 A N -0.653 121.757 122.820 -0.683 0.000 1.943 351 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 351 A C 2.335 179.812 177.584 -0.179 0.000 1.181 351 A CA 1.371 53.239 52.037 -0.282 0.000 0.653 351 A CB -0.136 18.890 19.000 0.044 0.000 0.833 351 A HN 0.448 nan 8.150 nan 0.000 0.451 352 S N -3.765 111.804 115.700 -0.219 0.000 2.589 352 S HA 0.440 4.910 4.470 -0.000 0.000 0.235 352 S C 1.327 175.778 174.600 -0.247 0.000 1.051 352 S CA 1.149 59.247 58.200 -0.170 0.000 0.978 352 S CB 0.427 63.574 63.200 -0.089 0.000 0.929 352 S HN 1.863 nan 8.310 nan 0.000 0.523 353 G N 0.755 109.286 108.800 -0.449 0.000 2.175 353 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.244 353 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.244 353 G C -0.279 174.476 174.900 -0.242 0.000 0.982 353 G CA 0.087 44.824 45.100 -0.605 0.000 0.641 353 G HN 0.541 nan 8.290 nan 0.000 0.527 354 Q N -0.222 119.551 119.800 -0.045 0.000 2.359 354 Q HA 0.488 4.828 4.340 -0.000 0.000 0.274 354 Q C 0.377 176.493 176.000 0.192 0.000 1.074 354 Q CA -0.754 55.135 55.803 0.144 0.000 0.810 354 Q CB 1.613 30.374 28.738 0.040 0.000 1.342 354 Q HN 0.510 nan 8.270 nan 0.000 0.427 355 R N 0.085 120.712 120.500 0.212 0.000 2.801 355 R HA 0.337 4.677 4.340 -0.000 0.000 0.273 355 R C 0.945 177.301 176.300 0.093 0.000 1.080 355 R CA 0.433 56.623 56.100 0.150 0.000 1.197 355 R CB 0.353 30.731 30.300 0.130 0.000 1.109 355 R HN 0.753 nan 8.270 nan 0.000 0.535 356 A N 1.089 123.957 122.820 0.079 0.000 2.178 356 A HA -0.081 4.239 4.320 -0.000 0.000 0.211 356 A C 0.978 178.594 177.584 0.053 0.000 1.157 356 A CA 0.838 52.907 52.037 0.055 0.000 0.780 356 A CB -0.101 18.930 19.000 0.052 0.000 0.828 356 A HN 0.809 nan 8.150 nan 0.000 0.476 357 D N -1.727 118.725 120.400 0.088 0.000 2.339 357 D HA 0.230 4.870 4.640 -0.000 0.000 0.217 357 D C 1.074 177.372 176.300 -0.003 0.000 1.050 357 D CA 0.679 54.745 54.000 0.110 0.000 0.856 357 D CB -0.556 40.386 40.800 0.237 0.000 0.922 357 D HN 0.665 nan 8.370 nan 0.000 0.518 358 G N -0.376 108.381 108.800 -0.073 0.000 2.149 358 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 358 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 358 G C -0.497 174.113 174.900 -0.484 0.000 1.018 358 G CA 0.207 45.150 45.100 -0.263 0.000 0.728 358 G HN 0.429 nan 8.290 nan 0.000 0.508 359 Y N -0.323 119.974 120.300 -0.006 0.000 2.576 359 Y HA 0.651 5.201 4.550 -0.000 0.000 0.346 359 Y C -1.947 173.929 175.900 -0.040 0.000 1.018 359 Y CA -2.134 55.942 58.100 -0.040 0.000 1.050 359 Y CB 2.342 40.822 38.460 0.033 0.000 1.280 359 Y HN 0.048 nan 8.280 nan 0.000 0.474 360 P HA 0.315 nan 4.420 nan 0.000 0.278 360 P C -0.554 176.802 177.300 0.093 0.000 1.266 360 P CA -0.320 62.774 63.100 -0.010 0.000 0.807 360 P CB 1.456 33.051 31.700 -0.175 0.000 1.094 361 I N -3.080 117.502 120.570 0.020 0.000 3.021 361 I HA 0.408 4.578 4.170 -0.000 0.000 0.303 361 I C -0.363 175.802 176.117 0.080 0.000 1.044 361 I CA -0.988 60.309 61.300 -0.005 0.000 1.266 361 I CB 0.283 38.116 38.000 -0.278 0.000 1.447 361 I HN 0.179 nan 8.210 nan 0.000 0.593 362 W N 2.497 123.800 121.300 0.006 0.000 2.261 362 W HA 0.472 5.132 4.660 -0.000 0.000 0.323 362 W C 0.486 177.027 176.519 0.036 0.000 1.243 362 W CA 0.003 57.352 57.345 0.006 0.000 1.210 362 W CB 1.118 30.465 29.460 -0.188 0.000 1.149 362 W HN 0.666 nan 8.180 nan 0.000 0.562 363 S N 1.857 117.706 115.700 0.249 0.000 2.704 363 S HA 0.496 4.966 4.470 -0.000 0.000 0.305 363 S C 0.919 175.628 174.600 0.182 0.000 1.107 363 S CA -0.834 57.466 58.200 0.167 0.000 0.993 363 S CB 2.081 65.347 63.200 0.111 0.000 1.110 363 S HN 0.479 nan 8.310 nan 0.000 0.534 364 R N 0.659 121.234 120.500 0.126 0.000 2.083 364 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 364 R C 2.298 178.666 176.300 0.114 0.000 1.137 364 R CA 2.232 58.397 56.100 0.109 0.000 0.951 364 R CB -1.204 29.141 30.300 0.075 0.000 0.851 364 R HN 0.796 nan 8.270 nan 0.000 0.434 365 Q N 0.527 120.389 119.800 0.103 0.000 2.124 365 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 365 Q C 1.232 177.313 176.000 0.136 0.000 0.977 365 Q CA 2.200 58.060 55.803 0.096 0.000 0.850 365 Q CB -0.248 28.533 28.738 0.071 0.000 0.901 365 Q HN 0.438 nan 8.270 nan 0.000 0.429 366 D N 0.116 120.630 120.400 0.189 0.000 2.117 366 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 366 D C 1.225 177.745 176.300 0.366 0.000 0.982 366 D CA 1.262 55.430 54.000 0.280 0.000 0.828 366 D CB -0.153 40.818 40.800 0.285 0.000 0.967 366 D HN 0.349 nan 8.370 nan 0.000 0.464 367 D N 0.576 121.163 120.400 0.312 0.000 2.144 367 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 367 D C 2.333 178.699 176.300 0.110 0.000 0.984 367 D CA 0.312 54.419 54.000 0.177 0.000 0.834 367 D CB -0.098 40.765 40.800 0.106 0.000 0.955 367 D HN 0.275 nan 8.370 nan 0.000 0.465 368 I N 1.113 121.747 120.570 0.107 0.000 2.202 368 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 368 I C 1.834 177.998 176.117 0.079 0.000 1.091 368 I CA 0.971 62.315 61.300 0.073 0.000 1.368 368 I CB -0.083 37.955 38.000 0.063 0.000 1.058 368 I HN -0.146 nan 8.210 nan 0.000 0.410 369 D N 0.731 121.195 120.400 0.106 0.000 2.149 369 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 369 D C 2.010 178.375 176.300 0.108 0.000 0.990 369 D CA 1.066 55.128 54.000 0.103 0.000 0.839 369 D CB -0.340 40.532 40.800 0.121 0.000 0.948 369 D HN 0.160 nan 8.370 nan 0.000 0.460 370 L N 0.771 122.079 121.223 0.140 0.000 2.187 370 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 370 L C 1.594 178.493 176.870 0.049 0.000 1.100 370 L CA 1.587 56.493 54.840 0.111 0.000 0.765 370 L CB -0.223 41.886 42.059 0.084 0.000 0.904 370 L HN -0.080 nan 8.230 nan 0.000 0.437 371 Q N -0.153 119.669 119.800 0.037 0.000 2.360 371 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 371 Q C 0.061 176.074 176.000 0.021 0.000 0.915 371 Q CA 0.252 56.066 55.803 0.017 0.000 0.943 371 Q CB 0.032 28.774 28.738 0.007 0.000 1.064 371 Q HN 0.475 nan 8.270 nan 0.000 0.511 372 K N 1.522 121.942 120.400 0.033 0.000 2.258 372 K HA 0.076 4.396 4.320 -0.000 0.000 0.284 372 K C -0.460 176.156 176.600 0.026 0.000 1.051 372 K CA -0.249 56.056 56.287 0.029 0.000 0.923 372 K CB 0.619 33.141 32.500 0.036 0.000 1.046 372 K HN -0.153 nan 8.250 nan 0.000 0.474 373 D N 3.140 123.552 120.400 0.019 0.000 2.551 373 D HA 0.019 4.659 4.640 -0.000 0.000 0.223 373 D C -1.249 175.062 176.300 0.018 0.000 1.144 373 D CA 0.038 54.048 54.000 0.016 0.000 1.025 373 D CB 0.010 40.816 40.800 0.011 0.000 1.085 373 D HN 0.370 nan 8.370 nan 0.000 0.506 374 D N 1.081 121.495 120.400 0.023 0.000 2.890 374 D HA 0.122 4.762 4.640 -0.000 0.000 0.233 374 D C 0.684 177.000 176.300 0.026 0.000 1.306 374 D CA -0.492 53.521 54.000 0.023 0.000 0.929 374 D CB 1.291 42.106 40.800 0.024 0.000 1.512 374 D HN 0.083 nan 8.370 nan 0.000 0.568 375 E N 1.669 121.882 120.200 0.022 0.000 2.058 375 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 375 E C 0.675 177.290 176.600 0.026 0.000 0.997 375 E CA 1.078 57.492 56.400 0.023 0.000 0.801 375 E CB 0.206 29.917 29.700 0.018 0.000 0.746 375 E HN 0.568 nan 8.360 nan 0.000 0.450 376 D N -0.082 120.331 120.400 0.023 0.000 2.144 376 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 376 D C 1.944 178.261 176.300 0.029 0.000 0.984 376 D CA 1.211 55.224 54.000 0.022 0.000 0.834 376 D CB -0.209 40.601 40.800 0.018 0.000 0.955 376 D HN 0.134 nan 8.370 nan 0.000 0.465 377 T N 0.717 115.291 114.554 0.034 0.000 2.737 377 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 377 T C 1.981 176.716 174.700 0.059 0.000 1.038 377 T CA 0.988 63.115 62.100 0.045 0.000 1.144 377 T CB 0.026 68.922 68.868 0.047 0.000 0.866 377 T HN -0.036 nan 8.240 nan 0.000 0.434 378 R N 1.418 121.952 120.500 0.057 0.000 2.120 378 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 378 R C 2.197 178.537 176.300 0.066 0.000 1.123 378 R CA 1.249 57.390 56.100 0.069 0.000 0.975 378 R CB -0.431 29.902 30.300 0.055 0.000 0.866 378 R HN 0.271 nan 8.270 nan 0.000 0.446 379 E N 0.024 120.252 120.200 0.048 0.000 2.072 379 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 379 E C 1.860 178.484 176.600 0.040 0.000 0.985 379 E CA 1.339 57.763 56.400 0.040 0.000 0.801 379 E CB -0.392 29.326 29.700 0.029 0.000 0.750 379 E HN 0.420 nan 8.360 nan 0.000 0.452 380 A N 1.129 123.971 122.820 0.037 0.000 1.933 380 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 380 A C 2.357 179.961 177.584 0.032 0.000 1.175 380 A CA 0.965 53.016 52.037 0.023 0.000 0.628 380 A CB -0.595 18.417 19.000 0.020 0.000 0.814 380 A HN 0.166 nan 8.150 nan 0.000 0.444 381 L N -0.744 120.530 121.223 0.085 0.000 2.072 381 L HA -0.120 4.219 4.340 -0.000 0.000 0.205 381 L C 2.493 179.464 176.870 0.168 0.000 1.079 381 L CA 0.851 55.792 54.840 0.168 0.000 0.752 381 L CB -0.468 41.731 42.059 0.235 0.000 0.906 381 L HN 0.236 nan 8.230 nan 0.000 0.436 382 V N 0.239 120.221 119.914 0.113 0.000 2.407 382 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 382 V C 2.516 178.641 176.094 0.052 0.000 1.055 382 V CA 1.963 64.313 62.300 0.083 0.000 1.049 382 V CB -0.527 31.333 31.823 0.062 0.000 0.662 382 V HN 0.441 nan 8.190 nan 0.000 0.455 383 K N 0.410 120.831 120.400 0.035 0.000 2.097 383 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 383 K C 2.244 178.841 176.600 -0.005 0.000 1.050 383 K CA 1.561 57.862 56.287 0.023 0.000 0.938 383 K CB -0.106 32.396 32.500 0.004 0.000 0.718 383 K HN 0.401 nan 8.250 nan 0.000 0.442 384 K N -0.886 119.452 120.400 -0.102 0.000 2.116 384 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 384 K C 0.999 177.320 176.600 -0.465 0.000 1.052 384 K CA 1.138 57.225 56.287 -0.333 0.000 0.952 384 K CB 0.134 32.304 32.500 -0.551 0.000 0.729 384 K HN 0.111 nan 8.250 nan 0.000 0.446 385 F N -0.305 119.542 119.950 -0.173 0.000 2.740 385 F HA 0.331 4.857 4.527 -0.000 0.000 0.304 385 F C 0.595 175.838 175.800 -0.927 0.000 1.098 385 F CA 0.352 58.094 58.000 -0.431 0.000 1.258 385 F CB 1.324 40.102 39.000 -0.370 0.000 1.061 385 F HN 0.146 nan 8.300 nan 0.000 0.598 386 G N 0.555 109.177 108.800 -0.298 0.000 2.719 386 G HA2 0.119 4.078 3.960 -0.000 0.000 0.686 386 G HA3 0.119 4.078 3.960 -0.000 0.000 0.686 386 G C 0.651 175.494 174.900 -0.095 0.000 1.201 386 G CA -0.557 44.381 45.100 -0.270 0.000 0.768 386 G HN 0.449 nan 8.290 nan 0.000 0.629 387 A N 0.739 123.548 122.820 -0.019 0.000 1.940 387 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 387 A C 2.400 179.987 177.584 0.005 0.000 1.176 387 A CA 2.482 54.527 52.037 0.013 0.000 0.631 387 A CB -0.337 18.677 19.000 0.022 0.000 0.814 387 A HN 0.799 nan 8.150 nan 0.000 0.446 388 Q N 0.042 119.834 119.800 -0.014 0.000 2.020 388 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 388 Q C 1.839 177.833 176.000 -0.010 0.000 0.982 388 Q CA 1.561 57.359 55.803 -0.007 0.000 0.838 388 Q CB -0.630 28.110 28.738 0.003 0.000 0.899 388 Q HN 0.666 nan 8.270 nan 0.000 0.423 389 N N 0.244 118.928 118.700 -0.027 0.000 2.223 389 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 389 N C 1.926 177.487 175.510 0.087 0.000 1.016 389 N CA 0.802 53.871 53.050 0.033 0.000 0.863 389 N CB -0.221 38.299 38.487 0.055 0.000 0.983 389 N HN 0.034 nan 8.380 nan 0.000 0.429 390 V N 1.419 121.403 119.914 0.117 0.000 2.358 390 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 390 V C 2.407 178.494 176.094 -0.012 0.000 1.047 390 V CA 1.720 64.102 62.300 0.136 0.000 1.035 390 V CB -0.891 31.027 31.823 0.159 0.000 0.658 390 V HN 0.279 nan 8.190 nan 0.000 0.452 391 A N 0.184 122.998 122.820 -0.009 0.000 1.902 391 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 391 A C 2.348 179.896 177.584 -0.060 0.000 1.181 391 A CA 1.771 53.791 52.037 -0.029 0.000 0.623 391 A CB -0.456 18.537 19.000 -0.011 0.000 0.818 391 A HN 0.537 nan 8.150 nan 0.000 0.443 392 R N -1.313 119.147 120.500 -0.068 0.000 2.115 392 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 392 R C 2.351 178.556 176.300 -0.158 0.000 1.111 392 R CA 1.296 57.345 56.100 -0.085 0.000 0.976 392 R CB -0.208 30.045 30.300 -0.078 0.000 0.870 392 R HN 0.390 nan 8.270 nan 0.000 0.445 393 R N 1.426 121.742 120.500 -0.307 0.000 2.066 393 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 393 R C 1.907 178.014 176.300 -0.322 0.000 1.131 393 R CA 1.368 57.130 56.100 -0.563 0.000 0.955 393 R CB -0.470 29.047 30.300 -1.305 0.000 0.851 393 R HN 0.155 nan 8.270 nan 0.000 0.432 394 I N 0.452 120.881 120.570 -0.235 0.000 2.163 394 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 394 I C 2.229 178.287 176.117 -0.098 0.000 1.085 394 I CA 1.771 62.984 61.300 -0.145 0.000 1.347 394 I CB -0.411 37.533 38.000 -0.092 0.000 1.044 394 I HN 0.262 nan 8.210 nan 0.000 0.408 395 E N 1.279 121.438 120.200 -0.068 0.000 2.051 395 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 395 E C 2.047 178.638 176.600 -0.015 0.000 0.991 395 E CA 1.613 57.991 56.400 -0.036 0.000 0.799 395 E CB -0.458 29.233 29.700 -0.016 0.000 0.748 395 E HN 0.395 nan 8.360 nan 0.000 0.449 396 F N 1.116 120.964 119.950 -0.170 0.000 2.134 396 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 396 F C 1.913 177.617 175.800 -0.161 0.000 1.097 396 F CA 1.527 59.427 58.000 -0.167 0.000 1.264 396 F CB 0.002 38.872 39.000 -0.216 0.000 1.001 396 F HN -0.018 nan 8.300 nan 0.000 0.479 397 R N 1.715 122.121 120.500 -0.156 0.000 2.236 397 R HA -0.030 4.310 4.340 -0.000 0.000 0.208 397 R C 0.957 177.142 176.300 -0.192 0.000 1.036 397 R CA 0.477 56.444 56.100 -0.221 0.000 1.001 397 R CB -1.089 29.117 30.300 -0.157 0.000 0.896 397 R HN 0.460 nan 8.270 nan 0.000 0.464 398 K N 0.000 120.308 120.400 -0.154 0.000 2.780 398 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 398 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 398 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543