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 1xaw_1_A DATA FIRST_RESID 416 DATA SEQUENCE WIREYPPITS DQQRQLYKRN FDTGLQEYKS LQSVLDEINK ELSRLDKELD DATA SEQUENCE DYREESEEYM AAADEYNRLK QVKGSADYKS KKNHCKQLKS KLSHIKKMVG DATA SEQUENCE DYDRQKT 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 416 W HA 0.000 nan 4.660 nan 0.000 0.303 416 W C 0.000 176.308 176.519 -0.352 0.000 1.175 416 W CA 0.000 57.204 57.345 -0.234 0.000 1.226 416 W CB 0.000 29.334 29.460 -0.209 0.000 1.126 417 I N 0.605 121.094 120.570 -0.135 0.000 2.676 417 I HA -0.122 4.060 4.170 0.019 0.000 0.259 417 I C 2.656 178.854 176.117 0.136 0.000 1.194 417 I CA 1.260 62.582 61.300 0.037 0.000 1.473 417 I CB -0.276 37.770 38.000 0.077 0.000 1.096 417 I HN 0.119 nan 8.210 nan 0.000 0.443 418 R N 1.248 121.794 120.500 0.078 0.000 2.093 418 R HA -0.147 4.204 4.340 0.019 0.000 0.224 418 R C 2.153 178.501 176.300 0.080 0.000 1.101 418 R CA 1.245 57.387 56.100 0.070 0.000 0.979 418 R CB 0.107 30.422 30.300 0.025 0.000 0.877 418 R HN 0.198 nan 8.270 nan 0.000 0.441 419 E N -1.140 119.136 120.200 0.127 0.000 2.170 419 E HA -0.071 4.291 4.350 0.019 0.000 0.191 419 E C -0.486 175.998 176.600 -0.194 0.000 0.981 419 E CA 0.732 57.148 56.400 0.025 0.000 0.830 419 E CB 0.348 30.156 29.700 0.179 0.000 0.775 419 E HN 0.288 nan 8.360 nan 0.000 0.470 420 Y N 0.973 121.329 120.300 0.093 0.000 2.658 420 Y HA 0.316 4.879 4.550 0.021 0.000 0.362 420 Y C -2.286 173.826 175.900 0.354 0.000 1.017 420 Y CA -2.759 55.370 58.100 0.049 0.000 1.134 420 Y CB 0.931 39.313 38.460 -0.129 0.000 1.144 420 Y HN 0.064 nan 8.280 nan 0.000 0.655 421 P HA 0.179 nan 4.420 nan 0.000 0.275 421 P C -2.640 174.836 177.300 0.295 0.000 1.266 421 P CA -1.826 61.452 63.100 0.297 0.000 0.793 421 P CB 0.637 32.440 31.700 0.173 0.000 1.074 422 P HA 0.083 nan 4.420 nan 0.000 0.264 422 P C -0.074 177.244 177.300 0.029 0.000 1.183 422 P CA 0.759 63.930 63.100 0.118 0.000 0.763 422 P CB -0.009 31.752 31.700 0.101 0.000 0.807 423 I N 2.458 122.970 120.570 -0.097 0.000 2.575 423 I HA 0.097 4.279 4.170 0.019 0.000 0.285 423 I C 1.330 177.304 176.117 -0.239 0.000 1.085 423 I CA 0.493 61.565 61.300 -0.379 0.000 1.403 423 I CB 0.772 38.260 38.000 -0.854 0.000 1.409 423 I HN 0.418 nan 8.210 nan 0.000 0.557 424 T N -0.430 113.976 114.554 -0.247 0.000 3.170 424 T HA 0.277 4.639 4.350 0.019 0.000 0.288 424 T C 0.076 174.755 174.700 -0.036 0.000 0.992 424 T CA -0.223 61.854 62.100 -0.040 0.000 0.909 424 T CB -0.072 68.794 68.868 -0.003 0.000 1.133 424 T HN 0.662 nan 8.240 nan 0.000 0.530 425 S N -0.624 114.935 115.700 -0.236 0.000 2.565 425 S HA 0.479 4.960 4.470 0.019 0.000 0.269 425 S C -0.703 173.776 174.600 -0.203 0.000 1.153 425 S CA -0.650 57.492 58.200 -0.098 0.000 0.835 425 S CB 1.448 64.602 63.200 -0.076 0.000 1.122 425 S HN -0.140 nan 8.310 nan 0.000 0.462 426 D N 0.660 121.061 120.400 0.003 0.000 2.144 426 D HA -0.070 4.582 4.640 0.019 0.000 0.200 426 D C 1.760 178.020 176.300 -0.066 0.000 0.978 426 D CA 1.105 55.116 54.000 0.018 0.000 0.833 426 D CB -0.048 40.795 40.800 0.071 0.000 0.961 426 D HN 0.584 nan 8.370 nan 0.000 0.470 427 Q N 0.727 120.489 119.800 -0.064 0.000 2.119 427 Q HA -0.177 4.174 4.340 0.019 0.000 0.201 427 Q C 2.001 177.946 176.000 -0.092 0.000 0.972 427 Q CA 1.235 57.005 55.803 -0.054 0.000 0.847 427 Q CB -0.069 28.649 28.738 -0.033 0.000 0.903 427 Q HN 0.406 nan 8.270 nan 0.000 0.433 428 Q N 0.149 119.843 119.800 -0.175 0.000 2.084 428 Q HA -0.184 4.168 4.340 0.019 0.000 0.202 428 Q C 2.258 178.013 176.000 -0.409 0.000 0.978 428 Q CA 1.395 57.041 55.803 -0.262 0.000 0.844 428 Q CB -0.117 28.397 28.738 -0.374 0.000 0.898 428 Q HN 0.256 nan 8.270 nan 0.000 0.426 429 R N -0.355 119.860 120.500 -0.475 0.000 2.091 429 R HA -0.188 4.163 4.340 0.019 0.000 0.238 429 R C 2.145 178.377 176.300 -0.115 0.000 1.136 429 R CA 1.734 57.599 56.100 -0.392 0.000 0.959 429 R CB 0.010 30.142 30.300 -0.280 0.000 0.856 429 R HN 0.340 nan 8.270 nan 0.000 0.437 430 Q N 0.462 120.226 119.800 -0.060 0.000 2.167 430 Q HA -0.146 4.206 4.340 0.019 0.000 0.202 430 Q C 2.048 178.092 176.000 0.073 0.000 0.970 430 Q CA 0.863 56.674 55.803 0.014 0.000 0.855 430 Q CB -0.359 28.385 28.738 0.010 0.000 0.911 430 Q HN 0.282 nan 8.270 nan 0.000 0.438 431 L N -0.323 120.957 121.223 0.094 0.000 2.056 431 L HA -0.141 4.210 4.340 0.019 0.000 0.207 431 L C 1.928 178.994 176.870 0.327 0.000 1.078 431 L CA 1.687 56.633 54.840 0.177 0.000 0.749 431 L CB -0.832 41.330 42.059 0.173 0.000 0.901 431 L HN 0.060 nan 8.230 nan 0.000 0.433 432 Y N 0.190 120.547 120.300 0.095 0.000 2.165 432 Y HA -0.200 4.361 4.550 0.019 0.000 0.286 432 Y C 2.535 178.506 175.900 0.118 0.000 1.155 432 Y CA 1.069 59.271 58.100 0.170 0.000 1.164 432 Y CB -0.709 37.817 38.460 0.109 0.000 0.978 432 Y HN 0.152 nan 8.280 nan 0.000 0.513 433 K N 0.126 120.660 120.400 0.222 0.000 2.057 433 K HA -0.154 4.178 4.320 0.019 0.000 0.207 433 K C 2.272 178.978 176.600 0.177 0.000 1.049 433 K CA 1.115 57.485 56.287 0.139 0.000 0.931 433 K CB -0.523 32.013 32.500 0.059 0.000 0.714 433 K HN 0.266 nan 8.250 nan 0.000 0.440 434 R N 0.943 121.531 120.500 0.148 0.000 2.081 434 R HA -0.094 4.258 4.340 0.019 0.000 0.235 434 R C 1.715 178.089 176.300 0.123 0.000 1.131 434 R CA 1.548 57.719 56.100 0.120 0.000 0.960 434 R CB -0.026 30.332 30.300 0.095 0.000 0.856 434 R HN 0.145 nan 8.270 nan 0.000 0.436 435 N N -0.161 118.630 118.700 0.151 0.000 2.270 435 N HA -0.155 4.596 4.740 0.019 0.000 0.181 435 N C 1.310 176.849 175.510 0.049 0.000 1.016 435 N CA 0.948 54.065 53.050 0.110 0.000 0.870 435 N CB -0.355 38.244 38.487 0.186 0.000 0.979 435 N HN 0.190 nan 8.380 nan 0.000 0.431 436 F N 1.992 121.906 119.950 -0.060 0.000 2.134 436 F HA -0.134 4.402 4.527 0.016 0.000 0.299 436 F C 1.605 177.361 175.800 -0.073 0.000 1.097 436 F CA 1.318 59.251 58.000 -0.112 0.000 1.264 436 F CB -0.062 38.885 39.000 -0.088 0.000 1.001 436 F HN -0.094 nan 8.300 nan 0.000 0.479 437 D N -0.294 120.215 120.400 0.181 0.000 2.097 437 D HA -0.154 4.498 4.640 0.019 0.000 0.195 437 D C 2.318 178.590 176.300 -0.045 0.000 0.989 437 D CA 2.041 56.087 54.000 0.076 0.000 0.827 437 D CB -0.823 40.047 40.800 0.117 0.000 0.966 437 D HN 0.272 nan 8.370 nan 0.000 0.456 438 T N 0.021 114.559 114.554 -0.027 0.000 2.746 438 T HA -0.096 4.265 4.350 0.019 0.000 0.267 438 T C 1.966 176.607 174.700 -0.100 0.000 1.039 438 T CA 1.507 63.581 62.100 -0.042 0.000 1.142 438 T CB -0.616 68.245 68.868 -0.011 0.000 0.866 438 T HN 0.275 nan 8.240 nan 0.000 0.444 439 G N 1.054 109.752 108.800 -0.170 0.000 2.422 439 G HA2 -0.111 3.860 3.960 0.019 0.000 0.218 439 G HA3 -0.111 3.860 3.960 0.019 0.000 0.218 439 G C 1.491 176.229 174.900 -0.270 0.000 1.140 439 G CA 0.464 45.425 45.100 -0.232 0.000 0.775 439 G HN 0.395 nan 8.290 nan 0.000 0.545 440 L N 0.356 121.357 121.223 -0.371 0.000 2.093 440 L HA 0.058 4.410 4.340 0.019 0.000 0.208 440 L C 2.868 179.679 176.870 -0.098 0.000 1.085 440 L CA 1.712 56.372 54.840 -0.300 0.000 0.755 440 L CB -0.597 41.228 42.059 -0.391 0.000 0.904 440 L HN 0.295 nan 8.230 nan 0.000 0.435 441 Q N -0.579 119.165 119.800 -0.094 0.000 2.050 441 Q HA -0.226 4.126 4.340 0.019 0.000 0.202 441 Q C 2.074 178.033 176.000 -0.068 0.000 0.980 441 Q CA 2.082 57.850 55.803 -0.058 0.000 0.840 441 Q CB -0.195 28.516 28.738 -0.046 0.000 0.898 441 Q HN 0.601 nan 8.270 nan 0.000 0.424 442 E N -0.138 120.013 120.200 -0.081 0.000 2.058 442 E HA -0.240 4.121 4.350 0.019 0.000 0.194 442 E C 1.788 178.306 176.600 -0.135 0.000 0.997 442 E CA 1.248 57.584 56.400 -0.106 0.000 0.801 442 E CB -0.245 29.390 29.700 -0.109 0.000 0.746 442 E HN 0.363 nan 8.360 nan 0.000 0.450 443 Y N 2.072 122.228 120.300 -0.240 0.000 2.128 443 Y HA -0.234 4.326 4.550 0.015 0.000 0.284 443 Y C 2.015 177.807 175.900 -0.179 0.000 1.154 443 Y CA 1.568 59.525 58.100 -0.238 0.000 1.149 443 Y CB 0.099 38.415 38.460 -0.239 0.000 0.976 443 Y HN -0.191 nan 8.280 nan 0.000 0.505 444 K N 0.289 120.591 120.400 -0.163 0.000 2.097 444 K HA -0.141 4.191 4.320 0.019 0.000 0.206 444 K C 2.433 178.900 176.600 -0.221 0.000 1.049 444 K CA 1.363 57.522 56.287 -0.214 0.000 0.933 444 K CB -0.833 31.624 32.500 -0.072 0.000 0.717 444 K HN 0.555 nan 8.250 nan 0.000 0.442 445 S N 1.434 117.029 115.700 -0.175 0.000 2.348 445 S HA -0.120 4.362 4.470 0.019 0.000 0.221 445 S C 2.263 176.749 174.600 -0.191 0.000 1.033 445 S CA 0.966 59.076 58.200 -0.149 0.000 1.010 445 S CB -0.736 62.396 63.200 -0.114 0.000 0.891 445 S HN 0.193 nan 8.310 nan 0.000 0.442 446 L N 1.456 122.527 121.223 -0.252 0.000 2.012 446 L HA -0.154 4.197 4.340 0.019 0.000 0.210 446 L C 3.216 179.907 176.870 -0.298 0.000 1.073 446 L CA 2.004 56.681 54.840 -0.271 0.000 0.748 446 L CB -0.727 41.135 42.059 -0.328 0.000 0.891 446 L HN 0.497 nan 8.230 nan 0.000 0.431 447 Q N 0.125 119.676 119.800 -0.414 0.000 2.135 447 Q HA -0.239 4.113 4.340 0.019 0.000 0.204 447 Q C 2.331 178.192 176.000 -0.232 0.000 0.981 447 Q CA 2.178 57.747 55.803 -0.389 0.000 0.856 447 Q CB -0.034 28.360 28.738 -0.574 0.000 0.902 447 Q HN 0.605 nan 8.270 nan 0.000 0.425 448 S N -0.888 114.693 115.700 -0.197 0.000 2.399 448 S HA -0.104 4.378 4.470 0.019 0.000 0.231 448 S C 1.925 176.469 174.600 -0.093 0.000 1.022 448 S CA 1.231 59.358 58.200 -0.122 0.000 0.983 448 S CB -0.518 62.620 63.200 -0.102 0.000 0.803 448 S HN 0.259 nan 8.310 nan 0.000 0.480 449 V N 2.285 122.134 119.914 -0.108 0.000 2.307 449 V HA -0.088 4.043 4.120 0.019 0.000 0.245 449 V C 2.588 178.654 176.094 -0.048 0.000 1.045 449 V CA 1.794 64.050 62.300 -0.072 0.000 1.024 449 V CB -0.849 30.922 31.823 -0.086 0.000 0.651 449 V HN 0.483 nan 8.190 nan 0.000 0.449 450 L N -0.231 120.933 121.223 -0.099 0.000 2.046 450 L HA -0.179 4.172 4.340 0.019 0.000 0.208 450 L C 2.367 179.248 176.870 0.018 0.000 1.077 450 L CA 1.589 56.402 54.840 -0.045 0.000 0.747 450 L CB -0.881 41.081 42.059 -0.160 0.000 0.896 450 L HN 0.316 nan 8.230 nan 0.000 0.432 451 D N -0.116 120.266 120.400 -0.030 0.000 2.117 451 D HA -0.202 4.449 4.640 0.019 0.000 0.197 451 D C 2.103 178.403 176.300 0.000 0.000 0.987 451 D CA 1.145 55.136 54.000 -0.014 0.000 0.829 451 D CB -0.056 40.721 40.800 -0.037 0.000 0.961 451 D HN 0.239 nan 8.370 nan 0.000 0.460 452 E N 0.711 120.907 120.200 -0.006 0.000 2.110 452 E HA -0.096 4.265 4.350 0.019 0.000 0.193 452 E C 2.103 178.711 176.600 0.014 0.000 0.988 452 E CA 0.602 57.002 56.400 0.000 0.000 0.804 452 E CB -0.374 29.321 29.700 -0.008 0.000 0.745 452 E HN 0.293 nan 8.360 nan 0.000 0.458 453 I N 0.720 121.310 120.570 0.034 0.000 2.179 453 I HA -0.296 3.885 4.170 0.019 0.000 0.242 453 I C 1.933 178.060 176.117 0.017 0.000 1.088 453 I CA 1.126 62.448 61.300 0.037 0.000 1.357 453 I CB -0.354 37.709 38.000 0.104 0.000 1.051 453 I HN 0.157 nan 8.210 nan 0.000 0.409 454 N N 0.825 119.545 118.700 0.033 0.000 2.166 454 N HA -0.212 4.540 4.740 0.019 0.000 0.186 454 N C 1.777 177.300 175.510 0.022 0.000 1.019 454 N CA 1.126 54.190 53.050 0.023 0.000 0.856 454 N CB -0.288 38.219 38.487 0.034 0.000 0.993 454 N HN 0.380 nan 8.380 nan 0.000 0.426 455 K N 1.411 121.822 120.400 0.018 0.000 2.057 455 K HA -0.106 4.225 4.320 0.019 0.000 0.207 455 K C 1.533 178.147 176.600 0.022 0.000 1.049 455 K CA 1.206 57.503 56.287 0.017 0.000 0.931 455 K CB 0.087 32.593 32.500 0.010 0.000 0.714 455 K HN 0.190 nan 8.250 nan 0.000 0.440 456 E N 0.608 120.819 120.200 0.019 0.000 2.072 456 E HA -0.163 4.199 4.350 0.019 0.000 0.191 456 E C 2.087 178.715 176.600 0.046 0.000 0.985 456 E CA 1.094 57.508 56.400 0.024 0.000 0.801 456 E CB -0.036 29.670 29.700 0.011 0.000 0.750 456 E HN 0.273 nan 8.360 nan 0.000 0.452 457 L N 0.611 121.857 121.223 0.038 0.000 2.046 457 L HA -0.193 4.159 4.340 0.019 0.000 0.208 457 L C 2.475 179.442 176.870 0.161 0.000 1.077 457 L CA 0.892 55.791 54.840 0.097 0.000 0.747 457 L CB -0.219 41.846 42.059 0.009 0.000 0.896 457 L HN 0.064 nan 8.230 nan 0.000 0.432 458 S N -0.730 115.022 115.700 0.087 0.000 2.383 458 S HA -0.195 4.286 4.470 0.019 0.000 0.227 458 S C 2.021 176.647 174.600 0.045 0.000 1.026 458 S CA 1.196 59.435 58.200 0.064 0.000 0.981 458 S CB -0.245 62.978 63.200 0.039 0.000 0.818 458 S HN 0.355 nan 8.310 nan 0.000 0.472 459 R N 0.963 121.488 120.500 0.042 0.000 2.075 459 R HA 0.021 4.372 4.340 0.019 0.000 0.232 459 R C 2.065 178.382 176.300 0.028 0.000 1.126 459 R CA 1.119 57.234 56.100 0.026 0.000 0.963 459 R CB -0.339 29.976 30.300 0.025 0.000 0.858 459 R HN 0.334 nan 8.270 nan 0.000 0.435 460 L N 0.748 122.011 121.223 0.067 0.000 2.141 460 L HA -0.155 4.196 4.340 0.019 0.000 0.209 460 L C 1.996 178.843 176.870 -0.038 0.000 1.094 460 L CA 1.059 55.937 54.840 0.063 0.000 0.763 460 L CB -0.410 41.757 42.059 0.180 0.000 0.908 460 L HN 0.232 nan 8.230 nan 0.000 0.437 461 D N 0.235 120.617 120.400 -0.030 0.000 2.123 461 D HA -0.235 4.416 4.640 0.019 0.000 0.196 461 D C 2.107 178.348 176.300 -0.098 0.000 0.992 461 D CA 1.280 55.199 54.000 -0.135 0.000 0.833 461 D CB 0.045 40.825 40.800 -0.033 0.000 0.954 461 D HN 0.255 nan 8.370 nan 0.000 0.455 462 K N 0.902 121.269 120.400 -0.054 0.000 2.057 462 K HA -0.148 4.184 4.320 0.019 0.000 0.207 462 K C 1.920 178.465 176.600 -0.092 0.000 1.049 462 K CA 1.170 57.420 56.287 -0.061 0.000 0.931 462 K CB 0.114 32.586 32.500 -0.047 0.000 0.714 462 K HN 0.073 nan 8.250 nan 0.000 0.440 463 E N 0.561 120.710 120.200 -0.085 0.000 2.077 463 E HA -0.193 4.168 4.350 0.019 0.000 0.193 463 E C 2.113 178.691 176.600 -0.037 0.000 0.989 463 E CA 1.340 57.677 56.400 -0.104 0.000 0.800 463 E CB -0.082 29.647 29.700 0.048 0.000 0.746 463 E HN 0.302 nan 8.360 nan 0.000 0.452 464 L N 1.095 122.271 121.223 -0.080 0.000 2.083 464 L HA -0.199 4.152 4.340 0.019 0.000 0.209 464 L C 1.899 178.811 176.870 0.070 0.000 1.083 464 L CA 0.907 55.668 54.840 -0.132 0.000 0.752 464 L CB -0.232 41.610 42.059 -0.362 0.000 0.899 464 L HN 0.050 nan 8.230 nan 0.000 0.433 465 D N -0.360 120.034 120.400 -0.010 0.000 2.219 465 D HA -0.145 4.507 4.640 0.019 0.000 0.205 465 D C 1.635 177.945 176.300 0.016 0.000 0.970 465 D CA 0.953 54.962 54.000 0.014 0.000 0.851 465 D CB -0.040 40.746 40.800 -0.024 0.000 0.943 465 D HN 0.316 nan 8.370 nan 0.000 0.488 466 D N -0.910 119.468 120.400 -0.038 0.000 2.259 466 D HA -0.043 4.608 4.640 0.019 0.000 0.216 466 D C 0.293 176.571 176.300 -0.036 0.000 0.961 466 D CA 0.320 54.261 54.000 -0.100 0.000 0.878 466 D CB -0.095 40.546 40.800 -0.266 0.000 1.009 466 D HN 0.175 nan 8.370 nan 0.000 0.490 467 Y N 1.572 121.934 120.300 0.103 0.000 2.411 467 Y HA 0.173 4.735 4.550 0.019 0.000 0.333 467 Y C 1.140 177.120 175.900 0.135 0.000 1.186 467 Y CA -0.237 57.943 58.100 0.133 0.000 1.381 467 Y CB 0.406 38.976 38.460 0.184 0.000 1.273 467 Y HN -0.350 nan 8.280 nan 0.000 0.546 468 R N 1.942 122.584 120.500 0.238 0.000 2.570 468 R HA -0.058 4.293 4.340 0.019 0.000 0.277 468 R C 0.869 177.102 176.300 -0.112 0.000 1.039 468 R CA -0.105 56.022 56.100 0.046 0.000 1.065 468 R CB 0.436 30.751 30.300 0.025 0.000 0.964 468 R HN 0.719 nan 8.270 nan 0.000 0.428 469 E N 1.903 121.885 120.200 -0.365 0.000 2.171 469 E HA -0.233 4.128 4.350 0.019 0.000 0.197 469 E C 1.409 177.713 176.600 -0.493 0.000 0.997 469 E CA 1.572 57.458 56.400 -0.857 0.000 0.810 469 E CB 0.088 29.436 29.700 -0.586 0.000 0.738 469 E HN 0.596 nan 8.360 nan 0.000 0.467 470 E N 0.672 120.738 120.200 -0.224 0.000 2.489 470 E HA -0.015 4.346 4.350 0.019 0.000 0.193 470 E C 0.221 176.787 176.600 -0.056 0.000 1.057 470 E CA 0.178 56.508 56.400 -0.115 0.000 0.866 470 E CB -0.085 29.568 29.700 -0.080 0.000 0.916 470 E HN 0.135 nan 8.360 nan 0.000 0.500 471 S N 1.270 116.949 115.700 -0.035 0.000 2.617 471 S HA 0.052 4.534 4.470 0.019 0.000 0.269 471 S C 1.169 175.758 174.600 -0.018 0.000 1.292 471 S CA -0.277 57.913 58.200 -0.017 0.000 1.010 471 S CB 1.556 64.748 63.200 -0.013 0.000 0.944 471 S HN 0.294 nan 8.310 nan 0.000 0.536 472 E N 1.141 121.311 120.200 -0.050 0.000 2.110 472 E HA -0.239 4.123 4.350 0.019 0.000 0.193 472 E C 1.139 177.667 176.600 -0.120 0.000 0.988 472 E CA 1.387 57.752 56.400 -0.058 0.000 0.804 472 E CB -0.444 29.222 29.700 -0.056 0.000 0.745 472 E HN 0.760 nan 8.360 nan 0.000 0.458 473 E N 0.623 120.674 120.200 -0.249 0.000 2.077 473 E HA -0.190 4.172 4.350 0.019 0.000 0.193 473 E C 1.747 178.090 176.600 -0.428 0.000 0.989 473 E CA 1.342 57.424 56.400 -0.530 0.000 0.800 473 E CB -0.509 28.457 29.700 -1.223 0.000 0.746 473 E HN 0.439 nan 8.360 nan 0.000 0.452 474 Y N 0.298 120.398 120.300 -0.332 0.000 2.181 474 Y HA -0.190 4.372 4.550 0.019 0.000 0.288 474 Y C 2.273 178.130 175.900 -0.071 0.000 1.146 474 Y CA 1.789 59.826 58.100 -0.105 0.000 1.164 474 Y CB -0.098 38.350 38.460 -0.020 0.000 0.982 474 Y HN 0.039 nan 8.280 nan 0.000 0.515 475 M N -0.486 119.185 119.600 0.118 0.000 2.117 475 M HA -0.185 4.307 4.480 0.019 0.000 0.262 475 M C 2.295 178.582 176.300 -0.021 0.000 1.065 475 M CA 2.026 57.364 55.300 0.064 0.000 1.114 475 M CB -0.261 32.369 32.600 0.050 0.000 1.361 475 M HN 0.366 nan 8.290 nan 0.000 0.408 476 A N 0.166 122.952 122.820 -0.058 0.000 1.877 476 A HA -0.073 4.259 4.320 0.019 0.000 0.216 476 A C 2.280 179.830 177.584 -0.056 0.000 1.186 476 A CA 1.929 53.932 52.037 -0.057 0.000 0.620 476 A CB -1.207 17.750 19.000 -0.072 0.000 0.822 476 A HN 0.649 nan 8.150 nan 0.000 0.443 477 A N -0.244 122.520 122.820 -0.093 0.000 1.933 477 A HA 0.185 4.516 4.320 0.019 0.000 0.218 477 A C 2.476 180.008 177.584 -0.086 0.000 1.175 477 A CA 1.982 53.975 52.037 -0.073 0.000 0.628 477 A CB -0.932 18.023 19.000 -0.073 0.000 0.814 477 A HN 1.043 nan 8.150 nan 0.000 0.444 478 A N 0.063 122.778 122.820 -0.175 0.000 1.902 478 A HA -0.196 4.135 4.320 0.019 0.000 0.217 478 A C 1.810 179.410 177.584 0.026 0.000 1.181 478 A CA 2.122 54.091 52.037 -0.113 0.000 0.623 478 A CB -0.732 18.189 19.000 -0.131 0.000 0.818 478 A HN 0.615 nan 8.150 nan 0.000 0.443 479 D N -0.805 119.599 120.400 0.007 0.000 2.097 479 D HA -0.212 4.439 4.640 0.019 0.000 0.195 479 D C 1.968 178.284 176.300 0.026 0.000 0.989 479 D CA 1.640 55.651 54.000 0.019 0.000 0.827 479 D CB -0.155 40.648 40.800 0.005 0.000 0.966 479 D HN 0.599 nan 8.370 nan 0.000 0.456 480 E N -1.453 118.763 120.200 0.028 0.000 2.077 480 E HA -0.247 4.115 4.350 0.019 0.000 0.193 480 E C 1.973 178.600 176.600 0.044 0.000 0.989 480 E CA 0.765 57.181 56.400 0.028 0.000 0.800 480 E CB -0.296 29.422 29.700 0.030 0.000 0.746 480 E HN 0.493 nan 8.360 nan 0.000 0.452 481 Y N 1.791 122.058 120.300 -0.055 0.000 2.128 481 Y HA -0.253 4.308 4.550 0.018 0.000 0.284 481 Y C 1.936 177.805 175.900 -0.051 0.000 1.154 481 Y CA 2.112 60.178 58.100 -0.057 0.000 1.149 481 Y CB -0.226 38.188 38.460 -0.076 0.000 0.976 481 Y HN 0.096 nan 8.280 nan 0.000 0.505 482 N N 0.143 118.865 118.700 0.036 0.000 2.289 482 N HA -0.134 4.618 4.740 0.019 0.000 0.184 482 N C 1.715 177.163 175.510 -0.103 0.000 1.016 482 N CA 1.063 54.084 53.050 -0.048 0.000 0.872 482 N CB -0.225 38.284 38.487 0.037 0.000 0.973 482 N HN 0.367 nan 8.380 nan 0.000 0.433 483 R N 0.842 121.298 120.500 -0.074 0.000 2.075 483 R HA 0.051 4.403 4.340 0.019 0.000 0.232 483 R C 2.291 178.521 176.300 -0.116 0.000 1.126 483 R CA 0.492 56.548 56.100 -0.073 0.000 0.963 483 R CB -1.022 29.253 30.300 -0.042 0.000 0.858 483 R HN 0.312 nan 8.270 nan 0.000 0.435 484 L N 0.865 121.992 121.223 -0.160 0.000 2.141 484 L HA -0.092 4.259 4.340 0.019 0.000 0.209 484 L C 2.346 179.053 176.870 -0.272 0.000 1.094 484 L CA 1.048 55.773 54.840 -0.192 0.000 0.763 484 L CB -0.341 41.605 42.059 -0.189 0.000 0.908 484 L HN -0.003 nan 8.230 nan 0.000 0.437 485 K N -0.041 120.142 120.400 -0.362 0.000 2.148 485 K HA -0.175 4.157 4.320 0.019 0.000 0.204 485 K C 2.043 178.504 176.600 -0.232 0.000 1.050 485 K CA 0.945 57.027 56.287 -0.343 0.000 0.942 485 K CB -0.268 32.010 32.500 -0.369 0.000 0.724 485 K HN 0.295 nan 8.250 nan 0.000 0.446 486 Q N 1.174 120.870 119.800 -0.173 0.000 2.119 486 Q HA -0.091 4.260 4.340 0.019 0.000 0.201 486 Q C 1.991 177.917 176.000 -0.123 0.000 0.972 486 Q CA 1.181 56.913 55.803 -0.118 0.000 0.847 486 Q CB -0.016 28.675 28.738 -0.078 0.000 0.903 486 Q HN 0.046 nan 8.270 nan 0.000 0.433 487 V N 1.489 121.323 119.914 -0.133 0.000 2.343 487 V HA -0.235 3.897 4.120 0.019 0.000 0.247 487 V C 2.414 178.375 176.094 -0.222 0.000 1.051 487 V CA 1.930 64.167 62.300 -0.106 0.000 1.036 487 V CB -0.453 31.330 31.823 -0.066 0.000 0.654 487 V HN 0.312 nan 8.190 nan 0.000 0.451 488 K N 0.034 120.173 120.400 -0.435 0.000 2.211 488 K HA -0.080 4.252 4.320 0.019 0.000 0.203 488 K C 1.916 178.159 176.600 -0.595 0.000 1.050 488 K CA 1.275 57.005 56.287 -0.928 0.000 0.945 488 K CB -0.340 31.703 32.500 -0.762 0.000 0.732 488 K HN 0.566 nan 8.250 nan 0.000 0.451 489 G N 0.983 109.614 108.800 -0.282 0.000 3.042 489 G HA2 -0.060 3.912 3.960 0.019 0.000 0.212 489 G HA3 -0.060 3.912 3.960 0.019 0.000 0.212 489 G C 0.366 175.231 174.900 -0.059 0.000 1.166 489 G CA -0.119 44.897 45.100 -0.140 0.000 0.767 489 G HN 0.268 nan 8.290 nan 0.000 0.546 490 S N -0.548 115.125 115.700 -0.044 0.000 2.614 490 S HA 0.590 5.072 4.470 0.019 0.000 0.265 490 S C 1.654 176.296 174.600 0.071 0.000 1.303 490 S CA 0.256 58.466 58.200 0.017 0.000 1.000 490 S CB 1.778 64.991 63.200 0.021 0.000 0.935 490 S HN 0.344 nan 8.310 nan 0.000 0.551 491 A N 0.784 123.636 122.820 0.053 0.000 1.930 491 A HA -0.024 4.307 4.320 0.019 0.000 0.217 491 A C 1.777 179.403 177.584 0.070 0.000 1.175 491 A CA 1.726 53.796 52.037 0.056 0.000 0.627 491 A CB -1.281 17.738 19.000 0.033 0.000 0.815 491 A HN 0.961 nan 8.150 nan 0.000 0.443 492 D N -1.965 118.477 120.400 0.070 0.000 2.144 492 D HA -0.185 4.466 4.640 0.019 0.000 0.199 492 D C 1.649 178.001 176.300 0.086 0.000 0.984 492 D CA 1.408 55.446 54.000 0.063 0.000 0.834 492 D CB -0.230 40.602 40.800 0.053 0.000 0.955 492 D HN 0.531 nan 8.370 nan 0.000 0.465 493 Y N 0.692 120.988 120.300 -0.006 0.000 2.184 493 Y HA -0.068 4.492 4.550 0.017 0.000 0.290 493 Y C 1.951 177.850 175.900 -0.001 0.000 1.129 493 Y CA 1.325 59.419 58.100 -0.010 0.000 1.144 493 Y CB -0.105 38.342 38.460 -0.021 0.000 0.995 493 Y HN -0.235 nan 8.280 nan 0.000 0.513 494 K N 0.060 120.600 120.400 0.233 0.000 2.063 494 K HA -0.172 4.160 4.320 0.019 0.000 0.208 494 K C 2.594 179.216 176.600 0.035 0.000 1.048 494 K CA 1.486 57.856 56.287 0.138 0.000 0.928 494 K CB -0.831 31.739 32.500 0.117 0.000 0.713 494 K HN 0.300 nan 8.250 nan 0.000 0.442 495 S N 0.242 115.960 115.700 0.029 0.000 2.368 495 S HA -0.128 4.354 4.470 0.019 0.000 0.225 495 S C 1.732 176.340 174.600 0.014 0.000 1.030 495 S CA 1.376 59.588 58.200 0.020 0.000 0.999 495 S CB -0.055 63.158 63.200 0.022 0.000 0.844 495 S HN 0.244 nan 8.310 nan 0.000 0.459 496 K N 0.727 121.100 120.400 -0.046 0.000 2.097 496 K HA -0.065 4.267 4.320 0.019 0.000 0.205 496 K C 2.341 178.867 176.600 -0.123 0.000 1.050 496 K CA 1.270 57.508 56.287 -0.082 0.000 0.938 496 K CB -0.160 32.231 32.500 -0.181 0.000 0.718 496 K HN 0.322 nan 8.250 nan 0.000 0.442 497 K N 0.884 121.162 120.400 -0.204 0.000 2.097 497 K HA -0.133 4.198 4.320 0.019 0.000 0.206 497 K C 1.671 178.259 176.600 -0.021 0.000 1.049 497 K CA 1.355 57.547 56.287 -0.159 0.000 0.933 497 K CB 0.089 32.493 32.500 -0.159 0.000 0.717 497 K HN 0.057 nan 8.250 nan 0.000 0.442 498 N N 0.175 118.886 118.700 0.019 0.000 2.188 498 N HA -0.177 4.575 4.740 0.019 0.000 0.184 498 N C 1.647 177.237 175.510 0.133 0.000 1.018 498 N CA 1.138 54.228 53.050 0.067 0.000 0.858 498 N CB -0.413 38.106 38.487 0.054 0.000 0.989 498 N HN 0.456 nan 8.380 nan 0.000 0.426 499 H N -0.433 118.640 119.070 0.005 0.000 2.389 499 H HA -0.024 4.543 4.556 0.018 0.000 0.299 499 H C 1.865 177.217 175.328 0.040 0.000 1.081 499 H CA 1.039 57.099 56.048 0.021 0.000 1.345 499 H CB 0.187 29.945 29.762 -0.007 0.000 1.393 499 H HN 0.143 nan 8.280 nan 0.000 0.520 500 C N 1.159 120.515 119.300 0.094 0.000 2.413 500 C HA -0.110 4.361 4.460 0.019 0.000 0.276 500 C C 2.640 177.750 174.990 0.200 0.000 1.236 500 C CA 1.213 60.280 59.018 0.081 0.000 1.735 500 C CB -0.577 27.146 27.740 -0.029 0.000 2.031 500 C HN 0.607 nan 8.230 nan 0.000 0.474 501 K N 0.541 121.029 120.400 0.147 0.000 2.057 501 K HA -0.187 4.145 4.320 0.019 0.000 0.206 501 K C 2.091 178.778 176.600 0.145 0.000 1.050 501 K CA 1.717 58.084 56.287 0.134 0.000 0.935 501 K CB -0.396 32.169 32.500 0.107 0.000 0.715 501 K HN 0.676 nan 8.250 nan 0.000 0.439 502 Q N 1.332 121.251 119.800 0.198 0.000 2.119 502 Q HA -0.095 4.257 4.340 0.019 0.000 0.201 502 Q C 1.921 177.985 176.000 0.107 0.000 0.972 502 Q CA 1.322 57.309 55.803 0.306 0.000 0.847 502 Q CB -0.452 28.507 28.738 0.368 0.000 0.903 502 Q HN 0.226 nan 8.270 nan 0.000 0.433 503 L N 0.166 121.425 121.223 0.060 0.000 2.093 503 L HA -0.095 4.256 4.340 0.019 0.000 0.208 503 L C 2.697 179.381 176.870 -0.309 0.000 1.085 503 L CA 1.531 56.289 54.840 -0.136 0.000 0.755 503 L CB -0.331 41.703 42.059 -0.042 0.000 0.904 503 L HN 0.326 nan 8.230 nan 0.000 0.435 504 K N -0.689 119.561 120.400 -0.250 0.000 2.097 504 K HA -0.206 4.125 4.320 0.019 0.000 0.206 504 K C 2.368 178.821 176.600 -0.246 0.000 1.049 504 K CA 1.570 57.619 56.287 -0.397 0.000 0.933 504 K CB -0.023 32.315 32.500 -0.269 0.000 0.717 504 K HN 0.128 nan 8.250 nan 0.000 0.442 505 S N 0.731 116.363 115.700 -0.112 0.000 2.345 505 S HA -0.180 4.301 4.470 0.019 0.000 0.220 505 S C 1.967 176.387 174.600 -0.300 0.000 1.031 505 S CA 1.618 59.828 58.200 0.017 0.000 0.996 505 S CB -0.207 63.231 63.200 0.398 0.000 0.882 505 S HN 0.360 nan 8.310 nan 0.000 0.445 506 K N 0.363 120.194 120.400 -0.948 0.000 2.032 506 K HA -0.057 4.274 4.320 0.019 0.000 0.209 506 K C 2.197 178.370 176.600 -0.711 0.000 1.048 506 K CA 1.691 57.052 56.287 -1.545 0.000 0.927 506 K CB -0.366 31.174 32.500 -1.601 0.000 0.712 506 K HN 0.421 nan 8.250 nan 0.000 0.441 507 L N 0.378 121.289 121.223 -0.519 0.000 2.046 507 L HA -0.191 4.161 4.340 0.019 0.000 0.208 507 L C 2.695 179.551 176.870 -0.024 0.000 1.077 507 L CA 1.360 56.017 54.840 -0.306 0.000 0.747 507 L CB -0.570 41.172 42.059 -0.527 0.000 0.896 507 L HN 0.299 nan 8.230 nan 0.000 0.432 508 S N -1.107 114.542 115.700 -0.085 0.000 2.370 508 S HA -0.278 4.203 4.470 0.019 0.000 0.226 508 S C 2.148 176.764 174.600 0.027 0.000 1.033 508 S CA 1.400 59.602 58.200 0.002 0.000 1.011 508 S CB -0.398 62.804 63.200 0.002 0.000 0.852 508 S HN 0.552 nan 8.310 nan 0.000 0.457 509 H N 0.609 119.630 119.070 -0.081 0.000 2.326 509 H HA -0.002 4.564 4.556 0.017 0.000 0.301 509 H C 2.154 177.466 175.328 -0.026 0.000 1.081 509 H CA 1.842 57.876 56.048 -0.023 0.000 1.334 509 H CB -0.369 29.387 29.762 -0.010 0.000 1.385 509 H HN 0.467 nan 8.280 nan 0.000 0.504 510 I N 0.961 121.403 120.570 -0.212 0.000 2.226 510 I HA -0.263 3.919 4.170 0.019 0.000 0.245 510 I C 2.848 178.897 176.117 -0.113 0.000 1.100 510 I CA 1.379 62.555 61.300 -0.206 0.000 1.374 510 I CB -0.267 37.621 38.000 -0.187 0.000 1.057 510 I HN 0.229 nan 8.210 nan 0.000 0.413 511 K N 1.552 121.892 120.400 -0.100 0.000 2.097 511 K HA -0.249 4.083 4.320 0.019 0.000 0.206 511 K C 2.235 178.759 176.600 -0.126 0.000 1.049 511 K CA 1.523 57.690 56.287 -0.200 0.000 0.933 511 K CB -0.041 32.361 32.500 -0.164 0.000 0.717 511 K HN 0.139 nan 8.250 nan 0.000 0.442 512 K N -0.015 120.326 120.400 -0.100 0.000 2.057 512 K HA -0.126 4.205 4.320 0.019 0.000 0.207 512 K C 2.095 178.655 176.600 -0.067 0.000 1.049 512 K CA 1.359 57.606 56.287 -0.067 0.000 0.931 512 K CB 0.025 32.503 32.500 -0.037 0.000 0.714 512 K HN 0.109 nan 8.250 nan 0.000 0.440 513 M N 0.691 120.217 119.600 -0.122 0.000 2.117 513 M HA -0.127 4.364 4.480 0.019 0.000 0.262 513 M C 2.275 178.586 176.300 0.017 0.000 1.065 513 M CA 1.110 56.391 55.300 -0.032 0.000 1.114 513 M CB -0.721 31.905 32.600 0.043 0.000 1.361 513 M HN 0.020 nan 8.290 nan 0.000 0.408 514 V N 0.250 120.165 119.914 0.002 0.000 2.343 514 V HA -0.171 3.960 4.120 0.019 0.000 0.247 514 V C 2.648 178.757 176.094 0.026 0.000 1.051 514 V CA 2.042 64.342 62.300 0.001 0.000 1.036 514 V CB -1.615 30.173 31.823 -0.058 0.000 0.654 514 V HN 0.560 nan 8.190 nan 0.000 0.451 515 G N -0.442 108.347 108.800 -0.018 0.000 2.402 515 G HA2 -0.234 3.737 3.960 0.019 0.000 0.216 515 G HA3 -0.234 3.737 3.960 0.019 0.000 0.216 515 G C 1.233 176.139 174.900 0.009 0.000 1.162 515 G CA 0.964 46.054 45.100 -0.017 0.000 0.777 515 G HN 0.488 nan 8.290 nan 0.000 0.539 516 D N -0.450 119.967 120.400 0.027 0.000 2.104 516 D HA -0.140 4.512 4.640 0.019 0.000 0.194 516 D C 1.956 178.296 176.300 0.067 0.000 0.994 516 D CA 0.880 54.905 54.000 0.040 0.000 0.830 516 D CB -0.434 40.398 40.800 0.053 0.000 0.959 516 D HN 0.338 nan 8.370 nan 0.000 0.452 517 Y N 1.943 122.213 120.300 -0.050 0.000 2.128 517 Y HA -0.215 4.346 4.550 0.018 0.000 0.284 517 Y C 1.733 177.601 175.900 -0.054 0.000 1.154 517 Y CA 1.720 59.784 58.100 -0.059 0.000 1.149 517 Y CB -0.259 38.146 38.460 -0.092 0.000 0.976 517 Y HN -0.137 nan 8.280 nan 0.000 0.505 518 D N -0.328 120.048 120.400 -0.040 0.000 2.144 518 D HA -0.155 4.497 4.640 0.019 0.000 0.199 518 D C 2.291 178.502 176.300 -0.148 0.000 0.984 518 D CA 1.370 55.288 54.000 -0.136 0.000 0.834 518 D CB -0.261 40.513 40.800 -0.043 0.000 0.955 518 D HN 0.406 nan 8.370 nan 0.000 0.465 519 R N 0.247 120.692 120.500 -0.091 0.000 2.075 519 R HA -0.038 4.313 4.340 0.019 0.000 0.232 519 R C 2.323 178.561 176.300 -0.102 0.000 1.126 519 R CA 0.831 56.884 56.100 -0.078 0.000 0.963 519 R CB -0.163 30.111 30.300 -0.043 0.000 0.858 519 R HN 0.317 nan 8.270 nan 0.000 0.435 520 Q N 0.181 119.909 119.800 -0.120 0.000 2.224 520 Q HA -0.077 4.274 4.340 0.019 0.000 0.203 520 Q C 1.271 177.157 176.000 -0.191 0.000 0.970 520 Q CA 0.918 56.647 55.803 -0.124 0.000 0.865 520 Q CB 0.265 28.952 28.738 -0.084 0.000 0.922 520 Q HN 0.033 nan 8.270 nan 0.000 0.445 521 K N 0.051 120.265 120.400 -0.310 0.000 2.404 521 K HA 0.143 4.474 4.320 0.019 0.000 0.194 521 K C 0.539 177.024 176.600 -0.191 0.000 1.023 521 K CA 0.235 56.334 56.287 -0.315 0.000 1.094 521 K CB 0.454 32.631 32.500 -0.540 0.000 0.841 521 K HN 0.094 nan 8.250 nan 0.000 0.523 522 T N 0.000 114.466 114.554 -0.147 0.000 3.816 522 T HA 0.000 4.361 4.350 0.019 0.000 0.228 522 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 522 T CB 0.000 68.820 68.868 -0.079 0.000 0.612 522 T HN 0.000 nan 8.240 nan 0.000 0.658