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 1k78_1_F DATA FIRST_RESID 334 DATA SEQUENCE PIQLWQFLLE LLTDKSCQSF ISWTGDGWEF KLSDPDEVAR RWGKRKNKPK DATA SEQUENCE MNYEKLSRGL RYYYDKNIIH KTAGKRYVYR FVCDLQSLLG YTPEELHAML DATA SEQUENCE DVK 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 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P C 0.000 177.327 177.300 0.045 0.000 1.155 334 P CA 0.000 63.105 63.100 0.009 0.000 0.800 334 P CB 0.000 31.707 31.700 0.012 0.000 0.726 335 I N 0.824 121.428 120.570 0.057 0.000 2.692 335 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 335 I C 0.607 176.841 176.117 0.195 0.000 1.159 335 I CA 0.056 61.411 61.300 0.093 0.000 1.423 335 I CB 1.372 39.449 38.000 0.129 0.000 1.380 335 I HN 0.548 nan 8.210 nan 0.000 0.580 336 Q N 5.149 125.006 119.800 0.094 0.000 2.227 336 Q HA 0.124 4.464 4.340 -0.000 0.000 0.245 336 Q C 0.690 176.722 176.000 0.053 0.000 0.926 336 Q CA -0.681 55.219 55.803 0.163 0.000 0.895 336 Q CB 1.731 30.552 28.738 0.139 0.000 1.230 336 Q HN 0.667 nan 8.270 nan 0.000 0.450 337 L N 3.326 124.585 121.223 0.060 0.000 2.013 337 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 337 L C 1.819 178.669 176.870 -0.034 0.000 1.073 337 L CA 1.968 56.556 54.840 -0.419 0.000 0.753 337 L CB -0.609 41.205 42.059 -0.408 0.000 0.890 337 L HN 0.906 nan 8.230 nan 0.000 0.432 338 W N -0.353 121.033 121.300 0.143 0.000 2.374 338 W HA -0.202 4.458 4.660 -0.000 0.000 0.288 338 W C 1.841 178.419 176.519 0.098 0.000 1.218 338 W CA 1.075 58.444 57.345 0.041 0.000 1.245 338 W CB -1.269 28.046 29.460 -0.242 0.000 1.126 338 W HN 0.369 nan 8.180 nan 0.000 0.545 339 Q N 0.111 119.373 119.800 -0.896 0.000 2.083 339 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 339 Q C 2.247 178.090 176.000 -0.262 0.000 0.969 339 Q CA 1.839 57.135 55.803 -0.845 0.000 0.838 339 Q CB -0.781 27.405 28.738 -0.920 0.000 0.900 339 Q HN 0.238 nan 8.270 nan 0.000 0.436 340 F N 1.803 121.600 119.950 -0.254 0.000 2.069 340 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 340 F C 1.785 177.526 175.800 -0.098 0.000 1.113 340 F CA 1.399 59.340 58.000 -0.098 0.000 1.214 340 F CB -0.316 38.667 39.000 -0.029 0.000 0.978 340 F HN -0.049 nan 8.300 nan 0.000 0.474 341 L N -0.414 120.699 121.223 -0.183 0.000 2.042 341 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 341 L C 2.469 179.165 176.870 -0.291 0.000 1.076 341 L CA 1.037 55.697 54.840 -0.300 0.000 0.749 341 L CB -0.958 40.974 42.059 -0.213 0.000 0.893 341 L HN 0.289 nan 8.230 nan 0.000 0.432 342 L N 0.028 121.168 121.223 -0.138 0.000 2.083 342 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 342 L C 2.407 179.170 176.870 -0.177 0.000 1.083 342 L CA 1.744 56.478 54.840 -0.176 0.000 0.752 342 L CB -0.566 41.364 42.059 -0.215 0.000 0.899 342 L HN 0.224 nan 8.230 nan 0.000 0.433 343 E N -1.004 119.072 120.200 -0.207 0.000 2.077 343 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 343 E C 2.124 178.606 176.600 -0.195 0.000 0.989 343 E CA 1.147 57.448 56.400 -0.165 0.000 0.800 343 E CB -0.161 29.455 29.700 -0.141 0.000 0.746 343 E HN 0.307 nan 8.360 nan 0.000 0.452 344 L N 0.638 121.664 121.223 -0.329 0.000 2.046 344 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 344 L C 2.126 178.839 176.870 -0.261 0.000 1.077 344 L CA 1.250 55.907 54.840 -0.306 0.000 0.747 344 L CB -0.555 41.271 42.059 -0.388 0.000 0.896 344 L HN 0.206 nan 8.230 nan 0.000 0.432 345 L N -0.552 120.492 121.223 -0.299 0.000 2.275 345 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 345 L C 1.862 178.764 176.870 0.053 0.000 1.119 345 L CA 1.854 56.498 54.840 -0.326 0.000 0.790 345 L CB -1.642 40.011 42.059 -0.676 0.000 0.919 345 L HN 0.517 nan 8.230 nan 0.000 0.443 346 T N -4.847 109.747 114.554 0.067 0.000 3.176 346 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 346 T C 0.303 175.032 174.700 0.048 0.000 1.021 346 T CA -0.466 61.717 62.100 0.138 0.000 0.905 346 T CB 0.142 69.078 68.868 0.114 0.000 1.057 346 T HN 0.007 nan 8.240 nan 0.000 0.558 347 D N 1.081 121.476 120.400 -0.008 0.000 2.462 347 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 347 D C 0.865 177.137 176.300 -0.046 0.000 1.122 347 D CA -0.627 53.357 54.000 -0.027 0.000 0.864 347 D CB 1.540 42.311 40.800 -0.049 0.000 1.098 347 D HN 0.002 nan 8.370 nan 0.000 0.541 348 K N 0.888 121.277 120.400 -0.018 0.000 2.218 348 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 348 K C 1.696 178.262 176.600 -0.057 0.000 1.046 348 K CA 1.374 57.645 56.287 -0.025 0.000 0.933 348 K CB 0.092 32.590 32.500 -0.004 0.000 0.728 348 K HN 0.424 nan 8.250 nan 0.000 0.454 349 S N -0.249 115.421 115.700 -0.049 0.000 2.515 349 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 349 S C 1.746 176.282 174.600 -0.107 0.000 0.987 349 S CA 0.664 58.840 58.200 -0.041 0.000 0.936 349 S CB -0.277 62.926 63.200 0.005 0.000 0.766 349 S HN 0.277 nan 8.310 nan 0.000 0.528 350 C N 1.476 120.628 119.300 -0.248 0.000 2.906 350 C HA 0.323 4.783 4.460 -0.000 0.000 0.274 350 C C 2.280 176.752 174.990 -0.862 0.000 1.257 350 C CA -0.618 57.980 59.018 -0.700 0.000 1.695 350 C CB -1.267 26.084 27.740 -0.649 0.000 1.958 350 C HN 0.630 nan 8.230 nan 0.000 0.619 351 Q N 1.602 121.159 119.800 -0.406 0.000 2.364 351 Q HA -0.138 4.202 4.340 -0.000 0.000 0.209 351 Q C 2.199 178.056 176.000 -0.239 0.000 0.977 351 Q CA 1.752 57.386 55.803 -0.281 0.000 0.885 351 Q CB -0.153 28.514 28.738 -0.119 0.000 0.941 351 Q HN 0.851 nan 8.270 nan 0.000 0.464 352 S N 0.334 115.897 115.700 -0.228 0.000 2.447 352 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 352 S C 1.468 176.081 174.600 0.023 0.000 1.006 352 S CA 0.822 58.989 58.200 -0.055 0.000 0.957 352 S CB -0.312 62.915 63.200 0.046 0.000 0.773 352 S HN 0.586 nan 8.310 nan 0.000 0.507 353 F N -0.298 119.647 119.950 -0.008 0.000 2.746 353 F HA 0.624 5.151 4.527 -0.000 0.000 0.313 353 F C 0.056 175.849 175.800 -0.012 0.000 1.095 353 F CA -1.278 56.713 58.000 -0.015 0.000 1.224 353 F CB 0.452 39.443 39.000 -0.015 0.000 1.060 353 F HN 0.169 nan 8.300 nan 0.000 0.584 354 I N 1.714 122.150 120.570 -0.224 0.000 2.649 354 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 354 I C -1.350 174.641 176.117 -0.209 0.000 1.222 354 I CA -0.423 60.814 61.300 -0.105 0.000 1.046 354 I CB 1.839 39.808 38.000 -0.051 0.000 1.272 354 I HN 0.209 nan 8.210 nan 0.000 0.425 355 S N 3.923 119.561 115.700 -0.103 0.000 2.588 355 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 355 S C -1.567 173.012 174.600 -0.034 0.000 1.157 355 S CA -0.901 57.224 58.200 -0.125 0.000 0.824 355 S CB 0.788 63.972 63.200 -0.027 0.000 1.126 355 S HN 0.610 nan 8.310 nan 0.000 0.464 356 W N 1.256 122.647 121.300 0.152 0.000 2.170 356 W HA 0.400 5.060 4.660 -0.000 0.000 0.336 356 W C 1.909 178.455 176.519 0.044 0.000 1.283 356 W CA 0.317 57.769 57.345 0.179 0.000 1.224 356 W CB 0.734 30.281 29.460 0.146 0.000 1.132 356 W HN 0.952 nan 8.180 nan 0.000 0.571 357 T N -1.558 113.168 114.554 0.286 0.000 3.081 357 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 357 T C 1.470 176.169 174.700 -0.001 0.000 1.113 357 T CA 0.534 62.705 62.100 0.119 0.000 1.082 357 T CB -0.088 68.845 68.868 0.109 0.000 0.939 357 T HN 1.115 nan 8.240 nan 0.000 0.506 358 G N 1.283 109.995 108.800 -0.147 0.000 2.213 358 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 358 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 358 G C -0.167 174.652 174.900 -0.135 0.000 0.992 358 G CA 0.006 44.890 45.100 -0.360 0.000 0.632 358 G HN 0.729 nan 8.290 nan 0.000 0.511 359 D N 0.859 121.265 120.400 0.011 0.000 2.485 359 D HA 0.552 5.192 4.640 -0.000 0.000 0.221 359 D C 1.387 177.756 176.300 0.114 0.000 1.112 359 D CA 1.247 55.282 54.000 0.057 0.000 0.911 359 D CB 0.016 40.847 40.800 0.050 0.000 1.019 359 D HN 1.322 nan 8.370 nan 0.000 0.516 360 G N 3.535 112.368 108.800 0.054 0.000 2.611 360 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.301 360 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.301 360 G C 0.515 175.377 174.900 -0.063 0.000 1.233 360 G CA 0.411 45.418 45.100 -0.155 0.000 0.993 360 G HN 0.581 nan 8.290 nan 0.000 0.553 361 W N 2.085 123.561 121.300 0.295 0.000 3.269 361 W HA 0.539 5.199 4.660 -0.000 0.000 0.413 361 W C 1.005 178.010 176.519 0.809 0.000 1.057 361 W CA -0.142 57.526 57.345 0.538 0.000 1.953 361 W CB 0.361 30.108 29.460 0.479 0.000 1.053 361 W HN 0.576 nan 8.180 nan 0.000 0.753 362 E N 1.823 122.464 120.200 0.736 0.000 2.313 362 E HA 0.294 4.644 4.350 -0.000 0.000 0.276 362 E C -0.504 176.488 176.600 0.654 0.000 1.031 362 E CA -0.495 56.215 56.400 0.516 0.000 0.857 362 E CB 0.652 30.504 29.700 0.253 0.000 1.040 362 E HN 0.105 nan 8.360 nan 0.000 0.408 363 F N 1.559 121.696 119.950 0.312 0.000 2.650 363 F HA 0.643 5.170 4.527 0.000 0.000 0.320 363 F C -1.162 174.718 175.800 0.134 0.000 1.091 363 F CA -1.266 56.826 58.000 0.153 0.000 0.962 363 F CB 1.165 40.106 39.000 -0.098 0.000 1.363 363 F HN 0.275 nan 8.300 nan 0.000 0.482 364 K N 1.541 122.120 120.400 0.298 0.000 2.464 364 K HA 0.593 4.913 4.320 -0.000 0.000 0.253 364 K C -2.027 174.741 176.600 0.279 0.000 0.933 364 K CA -0.759 55.663 56.287 0.226 0.000 0.801 364 K CB 2.149 34.743 32.500 0.156 0.000 1.271 364 K HN 0.936 nan 8.250 nan 0.000 0.430 365 L N 4.258 125.665 121.223 0.307 0.000 2.397 365 L HA 0.194 4.534 4.340 -0.000 0.000 0.263 365 L C 0.965 177.895 176.870 0.100 0.000 1.136 365 L CA -0.494 54.482 54.840 0.227 0.000 1.019 365 L CB 0.931 43.141 42.059 0.252 0.000 1.352 365 L HN 0.777 nan 8.230 nan 0.000 0.420 366 S N 0.466 116.228 115.700 0.103 0.000 2.392 366 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 366 S C 0.836 175.419 174.600 -0.029 0.000 1.041 366 S CA 1.523 59.761 58.200 0.063 0.000 1.026 366 S CB -0.108 63.136 63.200 0.073 0.000 0.845 366 S HN 0.679 nan 8.310 nan 0.000 0.465 367 D N 0.119 120.510 120.400 -0.015 0.000 2.378 367 D HA 0.229 4.869 4.640 -0.000 0.000 0.265 367 D C -2.005 174.206 176.300 -0.148 0.000 1.229 367 D CA -2.201 51.735 54.000 -0.107 0.000 0.914 367 D CB 1.283 42.081 40.800 -0.002 0.000 1.140 367 D HN 0.010 nan 8.370 nan 0.000 0.516 368 P HA -0.133 nan 4.420 nan 0.000 0.217 368 P C 0.714 177.946 177.300 -0.113 0.000 1.148 368 P CA 0.894 63.832 63.100 -0.270 0.000 0.828 368 P CB 0.710 31.947 31.700 -0.773 0.000 0.783 369 D N -0.058 120.229 120.400 -0.188 0.000 2.149 369 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 369 D C 2.021 178.289 176.300 -0.052 0.000 0.972 369 D CA 1.052 55.009 54.000 -0.072 0.000 0.835 369 D CB -0.411 40.333 40.800 -0.093 0.000 0.966 369 D HN 0.238 nan 8.370 nan 0.000 0.476 370 E N 0.926 121.059 120.200 -0.112 0.000 2.106 370 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 370 E C 1.985 178.473 176.600 -0.187 0.000 0.984 370 E CA 0.582 56.858 56.400 -0.206 0.000 0.806 370 E CB -0.192 29.292 29.700 -0.361 0.000 0.750 370 E HN -0.007 nan 8.360 nan 0.000 0.458 371 V N 0.864 120.746 119.914 -0.054 0.000 2.343 371 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 371 V C 2.398 178.624 176.094 0.221 0.000 1.051 371 V CA 1.820 64.192 62.300 0.118 0.000 1.036 371 V CB -0.966 30.978 31.823 0.201 0.000 0.654 371 V HN 0.465 nan 8.190 nan 0.000 0.451 372 A N -0.114 122.816 122.820 0.183 0.000 1.902 372 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 372 A C 2.420 180.104 177.584 0.167 0.000 1.181 372 A CA 1.937 54.110 52.037 0.227 0.000 0.623 372 A CB -0.583 18.543 19.000 0.210 0.000 0.818 372 A HN 0.463 nan 8.150 nan 0.000 0.443 373 R N -0.284 120.262 120.500 0.076 0.000 2.080 373 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 373 R C 2.359 178.681 176.300 0.036 0.000 1.137 373 R CA 1.886 57.999 56.100 0.022 0.000 0.943 373 R CB -0.276 30.004 30.300 -0.032 0.000 0.846 373 R HN 0.534 nan 8.270 nan 0.000 0.431 374 R N -0.607 119.947 120.500 0.090 0.000 2.115 374 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 374 R C 2.120 178.505 176.300 0.141 0.000 1.111 374 R CA 1.566 57.773 56.100 0.179 0.000 0.976 374 R CB -0.443 30.054 30.300 0.328 0.000 0.870 374 R HN 0.522 nan 8.270 nan 0.000 0.445 375 W N 1.094 122.334 121.300 -0.099 0.000 2.355 375 W HA -0.135 4.525 4.660 -0.000 0.000 0.309 375 W C 1.729 178.047 176.519 -0.335 0.000 1.206 375 W CA 1.268 58.317 57.345 -0.494 0.000 1.284 375 W CB -0.234 29.106 29.460 -0.200 0.000 1.145 375 W HN 0.168 nan 8.180 nan 0.000 0.502 376 G N 0.914 109.584 108.800 -0.217 0.000 2.418 376 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.217 376 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.217 376 G C 1.492 176.211 174.900 -0.302 0.000 1.158 376 G CA 1.323 46.231 45.100 -0.320 0.000 0.771 376 G HN 0.304 nan 8.290 nan 0.000 0.545 377 K N 0.094 120.380 120.400 -0.191 0.000 2.026 377 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 377 K C 2.571 179.049 176.600 -0.203 0.000 1.048 377 K CA 1.348 57.547 56.287 -0.148 0.000 0.929 377 K CB -0.138 32.323 32.500 -0.066 0.000 0.713 377 K HN 0.140 nan 8.250 nan 0.000 0.439 378 R N 1.162 121.500 120.500 -0.270 0.000 2.091 378 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 378 R C 1.351 177.405 176.300 -0.411 0.000 1.136 378 R CA 1.671 57.587 56.100 -0.308 0.000 0.959 378 R CB 0.051 30.079 30.300 -0.452 0.000 0.856 378 R HN 0.078 nan 8.270 nan 0.000 0.437 379 K N 0.042 120.061 120.400 -0.635 0.000 2.387 379 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 379 K C -0.310 176.059 176.600 -0.386 0.000 1.022 379 K CA 0.256 56.178 56.287 -0.607 0.000 1.128 379 K CB -0.165 31.741 32.500 -0.991 0.000 0.853 379 K HN 0.432 nan 8.250 nan 0.000 0.523 380 N N 2.027 120.546 118.700 -0.302 0.000 2.727 380 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 380 N C -1.238 174.149 175.510 -0.205 0.000 1.040 380 N CA 0.300 53.226 53.050 -0.206 0.000 0.712 380 N CB -0.180 38.212 38.487 -0.158 0.000 0.912 380 N HN -0.017 nan 8.380 nan 0.000 0.545 381 K N 0.860 121.117 120.400 -0.238 0.000 2.592 381 K HA 0.236 4.556 4.320 -0.000 0.000 0.212 381 K C -1.648 174.861 176.600 -0.151 0.000 1.013 381 K CA -1.353 54.813 56.287 -0.202 0.000 1.034 381 K CB 1.680 34.021 32.500 -0.264 0.000 1.292 381 K HN 0.192 nan 8.250 nan 0.000 0.521 382 P HA -0.151 nan 4.420 nan 0.000 0.221 382 P C 0.425 177.688 177.300 -0.062 0.000 1.145 382 P CA 1.023 64.076 63.100 -0.079 0.000 0.795 382 P CB 0.556 32.217 31.700 -0.064 0.000 0.775 383 K N -1.447 118.915 120.400 -0.063 0.000 2.444 383 K HA 0.159 4.479 4.320 -0.000 0.000 0.193 383 K C 0.997 177.578 176.600 -0.031 0.000 1.024 383 K CA -0.325 55.937 56.287 -0.042 0.000 1.077 383 K CB -0.788 31.689 32.500 -0.040 0.000 0.833 383 K HN 0.133 nan 8.250 nan 0.000 0.517 384 M N 2.119 121.691 119.600 -0.047 0.000 2.250 384 M HA 0.047 4.527 4.480 -0.000 0.000 0.337 384 M C -0.364 175.955 176.300 0.032 0.000 1.161 384 M CA 0.103 55.396 55.300 -0.012 0.000 1.088 384 M CB 0.081 32.655 32.600 -0.042 0.000 1.639 384 M HN 0.336 nan 8.290 nan 0.000 0.447 385 N N 2.750 121.491 118.700 0.069 0.000 3.039 385 N HA 0.174 4.914 4.740 -0.000 0.000 0.257 385 N C -0.295 175.307 175.510 0.153 0.000 1.497 385 N CA -0.705 52.407 53.050 0.102 0.000 0.861 385 N CB -0.113 38.423 38.487 0.081 0.000 1.479 385 N HN 0.572 nan 8.380 nan 0.000 0.547 386 Y N -0.110 120.223 120.300 0.055 0.000 2.224 386 Y HA 0.000 4.550 4.550 -0.000 0.000 0.289 386 Y C 1.853 177.800 175.900 0.078 0.000 1.146 386 Y CA 1.858 60.000 58.100 0.070 0.000 1.182 386 Y CB -0.012 38.488 38.460 0.067 0.000 0.983 386 Y HN 0.632 nan 8.280 nan 0.000 0.524 387 E N 0.605 120.774 120.200 -0.052 0.000 2.077 387 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 387 E C 2.003 178.526 176.600 -0.129 0.000 0.989 387 E CA 1.462 57.777 56.400 -0.142 0.000 0.800 387 E CB -0.053 29.636 29.700 -0.019 0.000 0.746 387 E HN 0.560 nan 8.360 nan 0.000 0.452 388 K N 0.196 120.566 120.400 -0.050 0.000 2.167 388 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 388 K C 2.200 178.782 176.600 -0.029 0.000 1.052 388 K CA 0.449 56.717 56.287 -0.031 0.000 0.956 388 K CB -0.109 32.395 32.500 0.007 0.000 0.735 388 K HN 0.016 nan 8.250 nan 0.000 0.451 389 L N 1.070 122.288 121.223 -0.009 0.000 2.056 389 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 389 L C 1.924 178.714 176.870 -0.134 0.000 1.078 389 L CA 1.792 56.624 54.840 -0.014 0.000 0.749 389 L CB -0.494 41.603 42.059 0.064 0.000 0.901 389 L HN -0.050 nan 8.230 nan 0.000 0.433 390 S N -0.308 115.248 115.700 -0.241 0.000 2.370 390 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 390 S C 2.073 176.576 174.600 -0.162 0.000 1.033 390 S CA 1.491 59.543 58.200 -0.246 0.000 1.011 390 S CB -0.459 62.488 63.200 -0.422 0.000 0.852 390 S HN 0.463 nan 8.310 nan 0.000 0.457 391 R N 1.645 122.054 120.500 -0.152 0.000 2.092 391 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 391 R C 2.252 178.461 176.300 -0.151 0.000 1.119 391 R CA 1.696 57.717 56.100 -0.132 0.000 0.970 391 R CB -1.207 29.033 30.300 -0.099 0.000 0.864 391 R HN 0.363 nan 8.270 nan 0.000 0.440 392 G N 0.360 109.067 108.800 -0.155 0.000 2.432 392 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 392 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 392 G C 1.391 176.120 174.900 -0.285 0.000 1.135 392 G CA 0.896 45.868 45.100 -0.214 0.000 0.767 392 G HN 0.322 nan 8.290 nan 0.000 0.550 393 L N -0.421 120.678 121.223 -0.207 0.000 2.072 393 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 393 L C 3.133 179.849 176.870 -0.256 0.000 1.079 393 L CA 0.677 55.452 54.840 -0.109 0.000 0.752 393 L CB -0.335 41.606 42.059 -0.195 0.000 0.906 393 L HN 0.136 nan 8.230 nan 0.000 0.436 394 R N -0.628 119.573 120.500 -0.498 0.000 2.120 394 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 394 R C 2.258 178.148 176.300 -0.683 0.000 1.123 394 R CA 1.611 57.015 56.100 -1.160 0.000 0.975 394 R CB -0.545 29.392 30.300 -0.604 0.000 0.866 394 R HN 0.368 nan 8.270 nan 0.000 0.446 395 Y N 0.034 120.073 120.300 -0.435 0.000 2.333 395 Y HA -0.242 4.308 4.550 -0.000 0.000 0.290 395 Y C 1.237 177.062 175.900 -0.124 0.000 1.144 395 Y CA 1.314 59.246 58.100 -0.281 0.000 1.228 395 Y CB -0.040 38.226 38.460 -0.324 0.000 0.985 395 Y HN -0.021 nan 8.280 nan 0.000 0.542 396 Y N -1.374 118.792 120.300 -0.224 0.000 2.519 396 Y HA -0.087 4.463 4.550 -0.000 0.000 0.287 396 Y C 1.772 177.716 175.900 0.074 0.000 1.128 396 Y CA -0.163 57.848 58.100 -0.150 0.000 1.282 396 Y CB -0.916 37.565 38.460 0.034 0.000 1.027 396 Y HN 0.189 nan 8.280 nan 0.000 0.551 397 Y N 0.745 121.132 120.300 0.146 0.000 2.139 397 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 397 Y C 1.906 177.882 175.900 0.127 0.000 1.179 397 Y CA 1.484 59.679 58.100 0.157 0.000 1.161 397 Y CB -1.071 37.416 38.460 0.046 0.000 0.970 397 Y HN 0.326 nan 8.280 nan 0.000 0.511 398 D N -1.162 119.350 120.400 0.187 0.000 2.342 398 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 398 D C 0.794 177.119 176.300 0.042 0.000 1.101 398 D CA 0.190 54.251 54.000 0.103 0.000 0.837 398 D CB -0.155 40.676 40.800 0.053 0.000 0.938 398 D HN 0.099 nan 8.370 nan 0.000 0.508 399 K N 0.254 120.668 120.400 0.023 0.000 2.373 399 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 399 K C 0.200 176.775 176.600 -0.041 0.000 1.025 399 K CA -0.337 55.931 56.287 -0.032 0.000 1.115 399 K CB -0.186 32.270 32.500 -0.073 0.000 0.858 399 K HN 0.062 nan 8.250 nan 0.000 0.525 400 N N 1.005 119.709 118.700 0.007 0.000 2.735 400 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 400 N C 0.104 175.515 175.510 -0.166 0.000 1.083 400 N CA 0.463 53.477 53.050 -0.061 0.000 0.703 400 N CB -1.344 37.106 38.487 -0.060 0.000 1.005 400 N HN 0.316 nan 8.380 nan 0.000 0.550 401 I N -1.232 119.237 120.570 -0.169 0.000 3.366 401 I HA 0.289 4.459 4.170 -0.000 0.000 0.267 401 I C 0.677 176.682 176.117 -0.187 0.000 1.149 401 I CA 0.347 61.449 61.300 -0.331 0.000 1.436 401 I CB 0.255 37.879 38.000 -0.626 0.000 1.379 401 I HN 0.086 nan 8.210 nan 0.000 0.460 402 I N -0.152 120.408 120.570 -0.017 0.000 2.722 402 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 402 I C -1.276 175.076 176.117 0.392 0.000 1.161 402 I CA -0.638 60.733 61.300 0.119 0.000 1.032 402 I CB 2.494 40.584 38.000 0.149 0.000 1.244 402 I HN 0.043 nan 8.210 nan 0.000 0.421 403 H N 3.778 122.925 119.070 0.129 0.000 2.679 403 H HA 0.473 5.029 4.556 0.000 0.000 0.367 403 H C -0.891 174.399 175.328 -0.064 0.000 1.162 403 H CA -0.945 55.071 56.048 -0.053 0.000 1.181 403 H CB 2.063 31.764 29.762 -0.101 0.000 1.693 403 H HN 0.344 nan 8.280 nan 0.000 0.538 404 K N 0.794 121.066 120.400 -0.214 0.000 2.130 404 K HA 0.340 4.660 4.320 -0.000 0.000 0.268 404 K C -0.649 175.750 176.600 -0.336 0.000 0.983 404 K CA -0.468 55.599 56.287 -0.367 0.000 0.893 404 K CB 0.724 33.000 32.500 -0.374 0.000 1.066 404 K HN 0.532 nan 8.250 nan 0.000 0.450 405 T N 2.580 116.913 114.554 -0.368 0.000 2.780 405 T HA 0.326 4.676 4.350 -0.000 0.000 0.294 405 T C -0.167 174.397 174.700 -0.227 0.000 0.949 405 T CA -0.532 61.427 62.100 -0.235 0.000 1.074 405 T CB 1.272 70.025 68.868 -0.190 0.000 0.910 405 T HN 0.689 nan 8.240 nan 0.000 0.501 406 A N 2.257 124.976 122.820 -0.168 0.000 2.313 406 A HA 0.671 4.991 4.320 -0.000 0.000 0.261 406 A C 1.542 179.057 177.584 -0.115 0.000 1.090 406 A CA 0.148 52.101 52.037 -0.140 0.000 0.807 406 A CB -0.463 18.470 19.000 -0.113 0.000 1.055 406 A HN 1.503 nan 8.150 nan 0.000 0.492 407 G N -0.493 108.246 108.800 -0.102 0.000 2.195 407 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.246 407 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.246 407 G C 0.095 174.939 174.900 -0.093 0.000 0.984 407 G CA 0.803 45.852 45.100 -0.084 0.000 0.633 407 G HN 1.596 nan 8.290 nan 0.000 0.525 408 K N -1.136 119.189 120.400 -0.125 0.000 2.607 408 K HA 0.730 5.050 4.320 -0.000 0.000 0.287 408 K C -1.044 175.428 176.600 -0.214 0.000 0.996 408 K CA -1.204 54.998 56.287 -0.142 0.000 0.876 408 K CB 1.113 33.549 32.500 -0.107 0.000 1.496 408 K HN 0.043 nan 8.250 nan 0.000 0.415 409 R N 0.124 120.445 120.500 -0.299 0.000 2.500 409 R HA 0.366 4.706 4.340 -0.000 0.000 0.277 409 R C -0.403 175.624 176.300 -0.455 0.000 1.026 409 R CA 0.015 55.775 56.100 -0.568 0.000 1.058 409 R CB -0.539 29.133 30.300 -1.048 0.000 1.078 409 R HN 0.771 nan 8.270 nan 0.000 0.509 410 Y N -1.909 118.437 120.300 0.077 0.000 4.604 410 Y HA -0.267 4.283 4.550 0.000 0.000 0.230 410 Y C -0.244 175.719 175.900 0.105 0.000 1.066 410 Y CA -0.115 58.104 58.100 0.197 0.000 1.990 410 Y CB -1.865 36.686 38.460 0.152 0.000 1.619 410 Y HN 0.140 nan 8.280 nan 0.000 0.649 411 V N 0.698 120.547 119.914 -0.109 0.000 2.417 411 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 411 V C -0.172 175.568 176.094 -0.590 0.000 1.024 411 V CA -0.845 61.330 62.300 -0.209 0.000 0.861 411 V CB 1.108 32.838 31.823 -0.154 0.000 0.985 411 V HN 0.144 nan 8.190 nan 0.000 0.436 412 Y N 2.837 122.795 120.300 -0.570 0.000 2.693 412 Y HA 0.773 5.323 4.550 0.000 0.000 0.331 412 Y C 0.166 175.667 175.900 -0.665 0.000 1.092 412 Y CA -1.252 56.461 58.100 -0.645 0.000 1.131 412 Y CB 1.737 39.721 38.460 -0.792 0.000 1.318 412 Y HN 0.482 nan 8.280 nan 0.000 0.510 413 R N 0.820 121.244 120.500 -0.125 0.000 2.522 413 R HA 0.445 4.785 4.340 -0.000 0.000 0.283 413 R C -2.128 174.320 176.300 0.247 0.000 1.074 413 R CA -0.597 55.594 56.100 0.151 0.000 0.925 413 R CB 0.926 31.324 30.300 0.164 0.000 1.205 413 R HN 0.567 nan 8.270 nan 0.000 0.436 414 F N 3.615 123.859 119.950 0.491 0.000 2.495 414 F HA 0.076 4.603 4.527 0.000 0.000 0.365 414 F C 1.501 177.376 175.800 0.125 0.000 1.090 414 F CA 0.133 58.293 58.000 0.267 0.000 1.235 414 F CB 1.560 40.686 39.000 0.209 0.000 1.119 414 F HN 0.397 nan 8.300 nan 0.000 0.562 415 V N -0.136 119.840 119.914 0.102 0.000 3.380 415 V HA 0.173 4.293 4.120 -0.000 0.000 0.307 415 V C 0.430 176.484 176.094 -0.066 0.000 1.434 415 V CA -0.658 61.627 62.300 -0.025 0.000 1.075 415 V CB -1.244 30.393 31.823 -0.310 0.000 0.954 415 V HN 0.779 nan 8.190 nan 0.000 0.444 416 C N -0.605 118.634 119.300 -0.103 0.000 2.480 416 C HA 0.612 5.072 4.460 -0.000 0.000 0.358 416 C C 0.759 175.651 174.990 -0.163 0.000 1.309 416 C CA -0.302 58.602 59.018 -0.189 0.000 2.465 416 C CB 0.668 28.191 27.740 -0.362 0.000 2.379 416 C HN 0.480 nan 8.230 nan 0.000 0.642 417 D N 0.712 121.022 120.400 -0.150 0.000 2.541 417 D HA 0.110 4.750 4.640 -0.000 0.000 0.231 417 D C 1.088 177.271 176.300 -0.194 0.000 1.163 417 D CA 0.077 54.014 54.000 -0.105 0.000 1.077 417 D CB -0.393 40.370 40.800 -0.062 0.000 1.110 417 D HN 0.608 nan 8.370 nan 0.000 0.499 418 L N 1.600 122.586 121.223 -0.395 0.000 2.201 418 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 418 L C 2.357 179.021 176.870 -0.342 0.000 1.105 418 L CA 0.730 55.185 54.840 -0.642 0.000 0.775 418 L CB -0.163 40.933 42.059 -1.604 0.000 0.913 418 L HN 0.420 nan 8.230 nan 0.000 0.440 419 Q N -0.199 119.598 119.800 -0.005 0.000 2.096 419 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 419 Q C 2.263 178.269 176.000 0.009 0.000 0.982 419 Q CA 2.160 58.057 55.803 0.156 0.000 0.850 419 Q CB 0.105 28.977 28.738 0.223 0.000 0.901 419 Q HN 0.389 nan 8.270 nan 0.000 0.422 420 S N 0.373 116.058 115.700 -0.026 0.000 2.383 420 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 420 S C 1.682 176.243 174.600 -0.064 0.000 1.026 420 S CA 0.938 59.111 58.200 -0.044 0.000 0.981 420 S CB -0.215 62.962 63.200 -0.038 0.000 0.818 420 S HN 0.359 nan 8.310 nan 0.000 0.472 421 L N 1.490 122.662 121.223 -0.085 0.000 2.044 421 L HA 0.146 4.486 4.340 -0.000 0.000 0.205 421 L C 1.854 178.678 176.870 -0.076 0.000 1.075 421 L CA 1.651 56.450 54.840 -0.069 0.000 0.747 421 L CB -0.445 41.578 42.059 -0.061 0.000 0.903 421 L HN 0.253 nan 8.230 nan 0.000 0.435 422 L N -0.785 120.379 121.223 -0.099 0.000 2.270 422 L HA 0.202 4.542 4.340 -0.000 0.000 0.210 422 L C 1.505 178.302 176.870 -0.122 0.000 1.104 422 L CA 0.674 55.486 54.840 -0.046 0.000 0.804 422 L CB -0.646 41.417 42.059 0.006 0.000 0.937 422 L HN 0.543 nan 8.230 nan 0.000 0.450 423 G N -0.695 108.005 108.800 -0.166 0.000 2.149 423 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 423 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 423 G C -0.297 174.272 174.900 -0.552 0.000 1.018 423 G CA -0.219 44.674 45.100 -0.345 0.000 0.728 423 G HN 0.341 nan 8.290 nan 0.000 0.508 424 Y N -0.822 119.502 120.300 0.039 0.000 2.571 424 Y HA 0.579 5.129 4.550 -0.000 0.000 0.341 424 Y C 0.796 176.751 175.900 0.093 0.000 1.076 424 Y CA -0.517 57.605 58.100 0.037 0.000 1.029 424 Y CB 1.479 39.948 38.460 0.015 0.000 1.308 424 Y HN 0.358 nan 8.280 nan 0.000 0.461 425 T N -1.729 112.918 114.554 0.155 0.000 2.816 425 T HA 0.227 4.577 4.350 -0.000 0.000 0.282 425 T C -2.262 172.201 174.700 -0.394 0.000 0.993 425 T CA -1.706 60.361 62.100 -0.054 0.000 0.994 425 T CB 1.351 70.153 68.868 -0.110 0.000 1.025 425 T HN 0.297 nan 8.240 nan 0.000 0.529 426 P HA -0.029 nan 4.420 nan 0.000 0.216 426 P C 1.276 177.851 177.300 -1.209 0.000 1.153 426 P CA 0.965 63.145 63.100 -1.533 0.000 0.848 426 P CB 0.039 30.870 31.700 -1.448 0.000 0.787 427 E N 0.001 119.830 120.200 -0.618 0.000 2.051 427 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 427 E C 1.947 178.381 176.600 -0.276 0.000 0.991 427 E CA 1.299 57.501 56.400 -0.331 0.000 0.799 427 E CB -0.877 28.718 29.700 -0.175 0.000 0.748 427 E HN 0.407 nan 8.360 nan 0.000 0.449 428 E N 0.344 120.399 120.200 -0.241 0.000 2.077 428 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 428 E C 1.998 178.425 176.600 -0.288 0.000 0.989 428 E CA 0.648 56.937 56.400 -0.186 0.000 0.800 428 E CB -0.146 29.517 29.700 -0.062 0.000 0.746 428 E HN 0.128 nan 8.360 nan 0.000 0.452 429 L N 1.094 122.099 121.223 -0.364 0.000 2.046 429 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 429 L C 2.213 178.917 176.870 -0.276 0.000 1.077 429 L CA 1.915 56.535 54.840 -0.366 0.000 0.747 429 L CB -0.781 41.085 42.059 -0.322 0.000 0.896 429 L HN 0.267 nan 8.230 nan 0.000 0.432 430 H N 0.014 118.907 119.070 -0.295 0.000 2.319 430 H HA -0.074 4.482 4.556 0.000 0.000 0.299 430 H C 2.219 177.475 175.328 -0.121 0.000 1.092 430 H CA 1.339 57.264 56.048 -0.205 0.000 1.302 430 H CB -0.609 29.043 29.762 -0.185 0.000 1.373 430 H HN 0.405 nan 8.280 nan 0.000 0.497 431 A N 1.111 123.921 122.820 -0.015 0.000 1.883 431 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 431 A C 2.571 180.124 177.584 -0.051 0.000 1.186 431 A CA 1.950 53.967 52.037 -0.034 0.000 0.624 431 A CB -0.752 18.211 19.000 -0.061 0.000 0.822 431 A HN 0.321 nan 8.150 nan 0.000 0.444 432 M N -1.397 118.140 119.600 -0.105 0.000 2.358 432 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 432 M C 0.595 176.866 176.300 -0.048 0.000 1.064 432 M CA 0.854 56.087 55.300 -0.111 0.000 1.093 432 M CB -0.073 32.395 32.600 -0.219 0.000 1.401 432 M HN 0.246 nan 8.290 nan 0.000 0.440 433 L N -0.715 120.506 121.223 -0.004 0.000 2.769 433 L HA 0.172 4.512 4.340 -0.000 0.000 0.240 433 L C 0.169 177.073 176.870 0.056 0.000 1.163 433 L CA 0.296 55.167 54.840 0.052 0.000 0.962 433 L CB -0.269 41.875 42.059 0.142 0.000 1.258 433 L HN 0.131 nan 8.230 nan 0.000 0.513 434 D N 0.308 120.726 120.400 0.031 0.000 2.699 434 D HA -0.168 4.472 4.640 -0.000 0.000 0.239 434 D C -0.224 176.099 176.300 0.037 0.000 1.136 434 D CA 0.406 54.421 54.000 0.025 0.000 0.668 434 D CB -0.523 40.288 40.800 0.017 0.000 1.060 434 D HN -0.028 nan 8.370 nan 0.000 0.429 435 V N 0.016 119.959 119.914 0.049 0.000 2.509 435 V HA 0.644 4.764 4.120 -0.000 0.000 0.284 435 V C 1.173 177.263 176.094 -0.007 0.000 1.047 435 V CA 0.260 62.579 62.300 0.032 0.000 0.952 435 V CB 1.477 33.311 31.823 0.017 0.000 0.988 435 V HN 0.375 nan 8.190 nan 0.000 0.469 436 K N 0.000 120.393 120.400 -0.012 0.000 2.780 436 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 436 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 436 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543