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 1k7a_1_A DATA FIRST_RESID 333 DATA SEQUENCE GPIQLWQFLL ELLTDKSCQS FISWTGDGWE FKLSDPDEVA RRWGKRKNKP DATA SEQUENCE KMNYEKLSRG LRYYYDKNII HKTAGKRYVY RFVCDLQSLL GYTPEELHAM DATA SEQUENCE LDVK 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 333 G HA2 0.000 nan 3.960 nan 0.000 0.244 333 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 333 G C 0.000 174.896 174.900 -0.006 0.000 0.946 333 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 334 P HA 0.642 nan 4.420 nan 0.000 0.228 334 P C -0.825 176.481 177.300 0.010 0.000 1.714 334 P CA -0.643 62.446 63.100 -0.017 0.000 1.253 334 P CB 1.607 33.289 31.700 -0.030 0.000 1.486 335 I N 1.888 122.473 120.570 0.026 0.000 3.075 335 I HA -0.193 3.977 4.170 -0.001 0.000 0.320 335 I C 0.567 176.770 176.117 0.143 0.000 1.211 335 I CA 1.060 62.398 61.300 0.064 0.000 1.463 335 I CB 0.374 38.445 38.000 0.119 0.000 1.308 335 I HN 0.373 nan 8.210 nan 0.000 0.553 336 Q N 5.479 125.309 119.800 0.051 0.000 2.312 336 Q HA 0.145 4.484 4.340 -0.001 0.000 0.236 336 Q C 0.877 176.949 176.000 0.119 0.000 0.965 336 Q CA -0.730 55.142 55.803 0.116 0.000 0.894 336 Q CB 1.044 29.773 28.738 -0.015 0.000 1.225 336 Q HN 0.715 nan 8.270 nan 0.000 0.478 337 L N 2.775 124.108 121.223 0.184 0.000 2.013 337 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 337 L C 1.859 178.740 176.870 0.020 0.000 1.073 337 L CA 1.908 56.590 54.840 -0.263 0.000 0.753 337 L CB -0.627 41.281 42.059 -0.253 0.000 0.890 337 L HN 0.889 nan 8.230 nan 0.000 0.432 338 W N -1.178 120.223 121.300 0.169 0.000 2.465 338 W HA -0.125 4.533 4.660 -0.003 0.000 0.268 338 W C 1.655 178.212 176.519 0.063 0.000 1.242 338 W CA 0.475 57.844 57.345 0.041 0.000 1.248 338 W CB -0.911 28.347 29.460 -0.336 0.000 1.118 338 W HN 0.294 nan 8.180 nan 0.000 0.587 339 Q N 0.348 119.728 119.800 -0.698 0.000 2.163 339 Q HA -0.096 4.244 4.340 -0.001 0.000 0.198 339 Q C 2.089 177.961 176.000 -0.214 0.000 0.954 339 Q CA 1.143 56.509 55.803 -0.728 0.000 0.851 339 Q CB -0.946 27.273 28.738 -0.865 0.000 0.928 339 Q HN 0.360 nan 8.270 nan 0.000 0.459 340 F N 1.427 121.254 119.950 -0.205 0.000 2.102 340 F HA -0.185 4.340 4.527 -0.002 0.000 0.298 340 F C 1.968 177.732 175.800 -0.061 0.000 1.105 340 F CA 1.141 59.099 58.000 -0.068 0.000 1.239 340 F CB -0.337 38.636 39.000 -0.045 0.000 0.991 340 F HN -0.034 nan 8.300 nan 0.000 0.474 341 L N -0.621 120.539 121.223 -0.105 0.000 2.012 341 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 341 L C 2.481 179.239 176.870 -0.186 0.000 1.073 341 L CA 0.901 55.644 54.840 -0.163 0.000 0.748 341 L CB -0.971 41.047 42.059 -0.070 0.000 0.891 341 L HN 0.211 nan 8.230 nan 0.000 0.431 342 L N 0.218 121.396 121.223 -0.074 0.000 2.042 342 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 342 L C 2.602 179.417 176.870 -0.092 0.000 1.076 342 L CA 1.777 56.566 54.840 -0.087 0.000 0.749 342 L CB -0.847 41.132 42.059 -0.134 0.000 0.893 342 L HN 0.343 nan 8.230 nan 0.000 0.432 343 E N -0.731 119.372 120.200 -0.162 0.000 2.085 343 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 343 E C 2.249 178.754 176.600 -0.158 0.000 0.994 343 E CA 1.314 57.623 56.400 -0.153 0.000 0.801 343 E CB -0.089 29.497 29.700 -0.190 0.000 0.743 343 E HN 0.512 nan 8.360 nan 0.000 0.453 344 L N 0.418 121.482 121.223 -0.264 0.000 2.072 344 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 344 L C 2.570 179.368 176.870 -0.120 0.000 1.079 344 L CA 0.574 55.303 54.840 -0.186 0.000 0.752 344 L CB -0.305 41.631 42.059 -0.204 0.000 0.906 344 L HN 0.243 nan 8.230 nan 0.000 0.436 345 L N 0.024 121.157 121.223 -0.150 0.000 2.549 345 L HA -0.130 4.210 4.340 -0.001 0.000 0.230 345 L C 1.779 178.791 176.870 0.237 0.000 1.162 345 L CA 1.308 56.058 54.840 -0.149 0.000 0.834 345 L CB -0.648 41.134 42.059 -0.462 0.000 0.947 345 L HN 0.470 nan 8.230 nan 0.000 0.452 346 T N -5.893 108.759 114.554 0.164 0.000 3.182 346 T HA 0.115 4.464 4.350 -0.001 0.000 0.277 346 T C 0.032 174.794 174.700 0.103 0.000 1.013 346 T CA -0.508 61.715 62.100 0.205 0.000 0.900 346 T CB 0.098 69.071 68.868 0.175 0.000 1.098 346 T HN -0.040 nan 8.240 nan 0.000 0.543 347 D N 1.012 121.444 120.400 0.053 0.000 2.462 347 D HA 0.367 5.006 4.640 -0.001 0.000 0.245 347 D C 0.951 177.249 176.300 -0.003 0.000 1.122 347 D CA -0.641 53.372 54.000 0.023 0.000 0.864 347 D CB 1.646 42.452 40.800 0.009 0.000 1.098 347 D HN -0.031 nan 8.370 nan 0.000 0.541 348 K N 0.898 121.304 120.400 0.011 0.000 2.077 348 K HA -0.185 4.134 4.320 -0.001 0.000 0.213 348 K C 1.590 178.161 176.600 -0.048 0.000 1.051 348 K CA 1.800 58.082 56.287 -0.008 0.000 0.929 348 K CB -0.069 32.434 32.500 0.005 0.000 0.715 348 K HN 0.496 nan 8.250 nan 0.000 0.451 349 S N -0.388 115.297 115.700 -0.025 0.000 2.641 349 S HA -0.101 4.369 4.470 -0.001 0.000 0.239 349 S C 1.359 175.913 174.600 -0.075 0.000 0.972 349 S CA 0.737 58.924 58.200 -0.020 0.000 0.954 349 S CB -0.536 62.682 63.200 0.029 0.000 0.767 349 S HN 0.301 nan 8.310 nan 0.000 0.539 350 C N 0.439 119.607 119.300 -0.221 0.000 3.491 350 C HA 0.343 4.803 4.460 -0.001 0.000 0.298 350 C C 2.239 176.669 174.990 -0.933 0.000 1.424 350 C CA -0.618 58.001 59.018 -0.665 0.000 1.772 350 C CB -0.634 26.910 27.740 -0.326 0.000 2.447 350 C HN 0.626 nan 8.230 nan 0.000 0.670 351 Q N 0.889 120.426 119.800 -0.439 0.000 2.291 351 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 351 Q C 2.281 178.093 176.000 -0.313 0.000 0.976 351 Q CA 1.529 57.151 55.803 -0.301 0.000 0.875 351 Q CB -0.164 28.496 28.738 -0.130 0.000 0.927 351 Q HN 0.692 nan 8.270 nan 0.000 0.450 352 S N 0.738 116.217 115.700 -0.368 0.000 2.370 352 S HA -0.152 4.318 4.470 -0.001 0.000 0.226 352 S C 1.481 176.027 174.600 -0.089 0.000 1.033 352 S CA 1.450 59.550 58.200 -0.166 0.000 1.011 352 S CB -0.099 63.089 63.200 -0.021 0.000 0.852 352 S HN 0.535 nan 8.310 nan 0.000 0.457 353 F N -0.379 119.586 119.950 0.025 0.000 2.704 353 F HA 0.605 5.128 4.527 -0.007 0.000 0.304 353 F C 0.230 176.046 175.800 0.028 0.000 1.094 353 F CA -0.991 57.025 58.000 0.026 0.000 1.275 353 F CB 0.108 39.126 39.000 0.029 0.000 1.073 353 F HN 0.108 nan 8.300 nan 0.000 0.586 354 I N 0.937 121.443 120.570 -0.107 0.000 2.787 354 I HA 0.609 4.778 4.170 -0.001 0.000 0.294 354 I C -1.291 174.753 176.117 -0.122 0.000 1.365 354 I CA -0.438 60.865 61.300 0.006 0.000 1.029 354 I CB 2.061 40.129 38.000 0.114 0.000 1.313 354 I HN 0.166 nan 8.210 nan 0.000 0.431 355 S N 3.261 118.916 115.700 -0.075 0.000 2.627 355 S HA 0.487 4.957 4.470 -0.001 0.000 0.268 355 S C -1.926 172.615 174.600 -0.098 0.000 1.130 355 S CA -0.974 57.148 58.200 -0.130 0.000 0.819 355 S CB 0.431 63.608 63.200 -0.038 0.000 1.100 355 S HN 0.625 nan 8.310 nan 0.000 0.465 356 W N 1.343 122.711 121.300 0.113 0.000 2.272 356 W HA 0.465 5.126 4.660 0.001 0.000 0.318 356 W C 1.810 178.321 176.519 -0.014 0.000 1.255 356 W CA 0.213 57.623 57.345 0.109 0.000 1.200 356 W CB 1.082 30.539 29.460 -0.004 0.000 1.170 356 W HN 0.939 nan 8.180 nan 0.000 0.549 357 T N -0.864 113.840 114.554 0.249 0.000 3.148 357 T HA 0.248 4.598 4.350 -0.001 0.000 0.253 357 T C 1.557 176.275 174.700 0.029 0.000 1.134 357 T CA 0.477 62.642 62.100 0.108 0.000 1.051 357 T CB -0.337 68.593 68.868 0.104 0.000 0.959 357 T HN 1.054 nan 8.240 nan 0.000 0.525 358 G N 1.492 110.238 108.800 -0.090 0.000 2.304 358 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.252 358 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.252 358 G C 0.017 174.944 174.900 0.044 0.000 1.014 358 G CA 0.165 45.146 45.100 -0.198 0.000 0.619 358 G HN 0.741 nan 8.290 nan 0.000 0.525 359 D N 1.389 121.849 120.400 0.101 0.000 2.494 359 D HA 0.527 5.167 4.640 -0.001 0.000 0.217 359 D C 1.407 177.793 176.300 0.143 0.000 1.153 359 D CA 1.387 55.451 54.000 0.105 0.000 0.954 359 D CB -0.243 40.605 40.800 0.080 0.000 1.034 359 D HN 1.414 nan 8.370 nan 0.000 0.518 360 G N 3.366 112.202 108.800 0.058 0.000 2.583 360 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.292 360 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.292 360 G C 0.749 175.594 174.900 -0.092 0.000 1.203 360 G CA 0.320 45.310 45.100 -0.183 0.000 0.987 360 G HN 0.572 nan 8.290 nan 0.000 0.554 361 W N 1.836 123.349 121.300 0.355 0.000 3.290 361 W HA 0.428 5.087 4.660 -0.002 0.000 0.287 361 W C 1.357 178.409 176.519 0.890 0.000 1.288 361 W CA 0.132 57.860 57.345 0.639 0.000 1.725 361 W CB 0.327 30.115 29.460 0.547 0.000 1.103 361 W HN 0.647 nan 8.180 nan 0.000 0.670 362 E N 2.164 122.814 120.200 0.749 0.000 2.376 362 E HA 0.104 4.453 4.350 -0.001 0.000 0.266 362 E C -0.488 176.479 176.600 0.612 0.000 1.009 362 E CA -0.281 56.455 56.400 0.560 0.000 0.902 362 E CB 0.338 30.213 29.700 0.292 0.000 0.972 362 E HN 0.060 nan 8.360 nan 0.000 0.439 363 F N 2.163 122.256 119.950 0.237 0.000 2.640 363 F HA 0.640 5.167 4.527 0.000 0.000 0.324 363 F C -1.078 174.773 175.800 0.084 0.000 1.077 363 F CA -1.477 56.570 58.000 0.078 0.000 0.965 363 F CB 1.169 40.058 39.000 -0.186 0.000 1.351 363 F HN 0.255 nan 8.300 nan 0.000 0.487 364 K N 1.676 122.114 120.400 0.064 0.000 2.443 364 K HA 0.568 4.888 4.320 -0.001 0.000 0.252 364 K C -1.954 174.724 176.600 0.129 0.000 0.933 364 K CA -0.784 55.518 56.287 0.026 0.000 0.792 364 K CB 1.742 34.262 32.500 0.034 0.000 1.185 364 K HN 0.742 nan 8.250 nan 0.000 0.425 365 L N 4.275 125.593 121.223 0.158 0.000 2.375 365 L HA 0.102 4.442 4.340 -0.001 0.000 0.276 365 L C 1.516 178.463 176.870 0.129 0.000 1.162 365 L CA 0.259 55.188 54.840 0.147 0.000 0.991 365 L CB 0.530 42.637 42.059 0.079 0.000 1.315 365 L HN 0.792 nan 8.230 nan 0.000 0.431 366 S N 0.087 115.870 115.700 0.138 0.000 2.400 366 S HA -0.150 4.319 4.470 -0.001 0.000 0.232 366 S C 0.936 175.626 174.600 0.149 0.000 1.025 366 S CA 1.183 59.471 58.200 0.148 0.000 0.993 366 S CB -0.052 63.205 63.200 0.094 0.000 0.808 366 S HN 0.582 nan 8.310 nan 0.000 0.478 367 D N 1.849 122.321 120.400 0.120 0.000 2.502 367 D HA 0.347 4.987 4.640 -0.001 0.000 0.301 367 D C -1.699 174.575 176.300 -0.044 0.000 1.202 367 D CA -2.498 51.543 54.000 0.068 0.000 0.878 367 D CB 1.324 42.217 40.800 0.155 0.000 1.062 367 D HN 0.095 nan 8.370 nan 0.000 0.499 368 P HA -0.189 nan 4.420 nan 0.000 0.218 368 P C 0.810 178.019 177.300 -0.151 0.000 1.152 368 P CA 1.057 63.903 63.100 -0.423 0.000 0.857 368 P CB 0.607 31.511 31.700 -1.327 0.000 0.787 369 D N -0.163 120.161 120.400 -0.127 0.000 2.117 369 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 369 D C 2.035 178.318 176.300 -0.028 0.000 0.987 369 D CA 1.221 55.202 54.000 -0.032 0.000 0.829 369 D CB -0.492 40.295 40.800 -0.023 0.000 0.961 369 D HN 0.247 nan 8.370 nan 0.000 0.460 370 E N 0.712 120.874 120.200 -0.063 0.000 2.106 370 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 370 E C 2.034 178.503 176.600 -0.219 0.000 0.984 370 E CA 0.469 56.761 56.400 -0.179 0.000 0.806 370 E CB -0.137 29.399 29.700 -0.274 0.000 0.750 370 E HN 0.017 nan 8.360 nan 0.000 0.458 371 V N 0.978 120.853 119.914 -0.065 0.000 2.237 371 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 371 V C 2.426 178.634 176.094 0.189 0.000 1.046 371 V CA 1.976 64.335 62.300 0.098 0.000 1.007 371 V CB -1.145 30.795 31.823 0.195 0.000 0.638 371 V HN 0.450 nan 8.190 nan 0.000 0.445 372 A N -0.428 122.493 122.820 0.168 0.000 1.978 372 A HA -0.273 4.046 4.320 -0.001 0.000 0.220 372 A C 2.416 180.094 177.584 0.157 0.000 1.170 372 A CA 2.098 54.265 52.037 0.217 0.000 0.636 372 A CB -0.609 18.503 19.000 0.187 0.000 0.810 372 A HN 0.471 nan 8.150 nan 0.000 0.448 373 R N -0.466 120.075 120.500 0.068 0.000 2.066 373 R HA -0.078 4.262 4.340 -0.001 0.000 0.232 373 R C 2.383 178.700 176.300 0.028 0.000 1.131 373 R CA 1.394 57.504 56.100 0.017 0.000 0.955 373 R CB -0.238 30.042 30.300 -0.033 0.000 0.851 373 R HN 0.538 nan 8.270 nan 0.000 0.432 374 R N -0.541 119.997 120.500 0.064 0.000 2.115 374 R HA -0.177 4.163 4.340 -0.001 0.000 0.230 374 R C 2.139 178.538 176.300 0.164 0.000 1.111 374 R CA 1.427 57.618 56.100 0.151 0.000 0.976 374 R CB -0.471 29.969 30.300 0.234 0.000 0.870 374 R HN 0.511 nan 8.270 nan 0.000 0.445 375 W N 1.525 122.748 121.300 -0.129 0.000 2.355 375 W HA -0.165 4.494 4.660 -0.001 0.000 0.309 375 W C 1.865 178.172 176.519 -0.355 0.000 1.206 375 W CA 1.249 58.276 57.345 -0.530 0.000 1.284 375 W CB -0.327 28.977 29.460 -0.260 0.000 1.145 375 W HN 0.158 nan 8.180 nan 0.000 0.502 376 G N 1.422 110.123 108.800 -0.165 0.000 2.469 376 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.219 376 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.219 376 G C 1.452 176.188 174.900 -0.274 0.000 1.150 376 G CA 1.633 46.567 45.100 -0.276 0.000 0.763 376 G HN 0.488 nan 8.290 nan 0.000 0.561 377 K N 0.042 120.340 120.400 -0.171 0.000 2.097 377 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 377 K C 2.400 178.893 176.600 -0.179 0.000 1.050 377 K CA 1.132 57.339 56.287 -0.134 0.000 0.938 377 K CB -0.194 32.273 32.500 -0.055 0.000 0.718 377 K HN 0.158 nan 8.250 nan 0.000 0.442 378 R N 1.706 122.064 120.500 -0.237 0.000 2.082 378 R HA -0.035 4.305 4.340 -0.001 0.000 0.234 378 R C 1.523 177.608 176.300 -0.357 0.000 1.136 378 R CA 1.772 57.719 56.100 -0.254 0.000 0.935 378 R CB -0.210 29.884 30.300 -0.344 0.000 0.842 378 R HN 0.095 nan 8.270 nan 0.000 0.430 379 K N 1.015 121.047 120.400 -0.613 0.000 2.505 379 K HA 0.064 4.384 4.320 -0.001 0.000 0.192 379 K C -0.362 176.012 176.600 -0.376 0.000 1.025 379 K CA 0.197 56.141 56.287 -0.571 0.000 1.086 379 K CB -0.502 31.448 32.500 -0.917 0.000 0.840 379 K HN 0.347 nan 8.250 nan 0.000 0.514 380 N N 1.852 120.373 118.700 -0.297 0.000 2.641 380 N HA -0.149 4.591 4.740 -0.001 0.000 0.267 380 N C -1.144 174.244 175.510 -0.204 0.000 1.087 380 N CA 0.652 53.581 53.050 -0.203 0.000 0.731 380 N CB -0.334 38.062 38.487 -0.151 0.000 0.886 380 N HN -0.020 nan 8.380 nan 0.000 0.547 381 K N 0.426 120.693 120.400 -0.221 0.000 2.756 381 K HA 0.227 4.547 4.320 -0.001 0.000 0.218 381 K C -2.051 174.468 176.600 -0.133 0.000 1.057 381 K CA -1.522 54.655 56.287 -0.183 0.000 1.056 381 K CB 1.579 33.934 32.500 -0.241 0.000 1.235 381 K HN 0.023 nan 8.250 nan 0.000 0.547 382 P HA -0.153 nan 4.420 nan 0.000 0.218 382 P C 0.510 177.780 177.300 -0.050 0.000 1.146 382 P CA 1.148 64.208 63.100 -0.066 0.000 0.813 382 P CB 0.444 32.112 31.700 -0.054 0.000 0.778 383 K N -1.468 118.902 120.400 -0.051 0.000 2.437 383 K HA 0.214 4.534 4.320 -0.001 0.000 0.205 383 K C 0.615 177.200 176.600 -0.025 0.000 1.026 383 K CA -0.444 55.824 56.287 -0.032 0.000 1.153 383 K CB -0.403 32.080 32.500 -0.028 0.000 0.863 383 K HN 0.231 nan 8.250 nan 0.000 0.502 384 M N 2.797 122.375 119.600 -0.036 0.000 2.243 384 M HA 0.059 4.539 4.480 -0.001 0.000 0.341 384 M C -0.311 176.010 176.300 0.035 0.000 1.130 384 M CA 0.029 55.325 55.300 -0.006 0.000 1.162 384 M CB 0.317 32.893 32.600 -0.039 0.000 1.497 384 M HN 0.302 nan 8.290 nan 0.000 0.456 385 N N 2.250 120.989 118.700 0.065 0.000 3.039 385 N HA 0.194 4.934 4.740 -0.001 0.000 0.257 385 N C -0.483 175.099 175.510 0.121 0.000 1.497 385 N CA -0.725 52.376 53.050 0.084 0.000 0.861 385 N CB -0.027 38.496 38.487 0.059 0.000 1.479 385 N HN 0.593 nan 8.380 nan 0.000 0.547 386 Y N -0.206 120.096 120.300 0.003 0.000 2.314 386 Y HA 0.120 4.676 4.550 0.011 0.000 0.293 386 Y C 1.699 177.598 175.900 -0.003 0.000 1.129 386 Y CA 1.650 59.739 58.100 -0.017 0.000 1.201 386 Y CB -0.023 38.387 38.460 -0.084 0.000 0.999 386 Y HN 0.711 nan 8.280 nan 0.000 0.541 387 E N 0.179 120.337 120.200 -0.069 0.000 2.070 387 E HA -0.263 4.087 4.350 -0.001 0.000 0.197 387 E C 2.070 178.562 176.600 -0.180 0.000 1.004 387 E CA 1.896 58.213 56.400 -0.138 0.000 0.805 387 E CB -0.027 29.658 29.700 -0.025 0.000 0.744 387 E HN 0.499 nan 8.360 nan 0.000 0.451 388 K N 0.582 120.926 120.400 -0.094 0.000 1.984 388 K HA -0.102 4.218 4.320 -0.001 0.000 0.209 388 K C 2.338 178.886 176.600 -0.087 0.000 1.046 388 K CA 0.824 57.074 56.287 -0.062 0.000 0.934 388 K CB -0.393 32.109 32.500 0.004 0.000 0.717 388 K HN 0.082 nan 8.250 nan 0.000 0.438 389 L N 1.724 122.920 121.223 -0.045 0.000 2.103 389 L HA -0.303 4.037 4.340 -0.001 0.000 0.215 389 L C 2.314 179.034 176.870 -0.250 0.000 1.080 389 L CA 2.030 56.833 54.840 -0.062 0.000 0.764 389 L CB -0.388 41.677 42.059 0.010 0.000 0.890 389 L HN 0.294 nan 8.230 nan 0.000 0.435 390 S N -1.225 114.207 115.700 -0.447 0.000 2.453 390 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 390 S C 2.023 176.417 174.600 -0.343 0.000 1.005 390 S CA 0.618 58.533 58.200 -0.475 0.000 0.949 390 S CB -0.316 62.456 63.200 -0.712 0.000 0.774 390 S HN 0.399 nan 8.310 nan 0.000 0.510 391 R N 2.137 122.459 120.500 -0.297 0.000 2.092 391 R HA 0.145 4.485 4.340 -0.001 0.000 0.231 391 R C 2.327 178.412 176.300 -0.358 0.000 1.119 391 R CA 1.602 57.502 56.100 -0.334 0.000 0.970 391 R CB -1.672 28.490 30.300 -0.230 0.000 0.864 391 R HN 0.488 nan 8.270 nan 0.000 0.440 392 G N 0.551 109.238 108.800 -0.188 0.000 2.418 392 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 392 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 392 G C 1.498 176.114 174.900 -0.474 0.000 1.158 392 G CA 0.832 45.846 45.100 -0.143 0.000 0.771 392 G HN 0.337 nan 8.290 nan 0.000 0.545 393 L N -0.188 120.774 121.223 -0.435 0.000 2.093 393 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 393 L C 3.082 179.621 176.870 -0.552 0.000 1.085 393 L CA 0.853 55.455 54.840 -0.396 0.000 0.755 393 L CB -0.349 41.480 42.059 -0.383 0.000 0.904 393 L HN 0.163 nan 8.230 nan 0.000 0.435 394 R N -1.166 118.892 120.500 -0.737 0.000 2.237 394 R HA -0.137 4.202 4.340 -0.001 0.000 0.219 394 R C 2.090 177.870 176.300 -0.867 0.000 1.080 394 R CA 0.892 56.215 56.100 -1.294 0.000 0.995 394 R CB -0.279 29.563 30.300 -0.763 0.000 0.875 394 R HN 0.282 nan 8.270 nan 0.000 0.462 395 Y N -0.516 119.477 120.300 -0.512 0.000 2.352 395 Y HA -0.168 4.382 4.550 -0.000 0.000 0.292 395 Y C 1.557 177.380 175.900 -0.128 0.000 1.136 395 Y CA 0.819 58.738 58.100 -0.302 0.000 1.227 395 Y CB -0.227 38.039 38.460 -0.323 0.000 0.991 395 Y HN 0.013 nan 8.280 nan 0.000 0.545 396 Y N -2.339 117.980 120.300 0.031 0.000 2.583 396 Y HA -0.153 4.395 4.550 -0.002 0.000 0.293 396 Y C 1.743 177.810 175.900 0.279 0.000 1.157 396 Y CA -0.303 57.867 58.100 0.116 0.000 1.315 396 Y CB -1.092 37.434 38.460 0.110 0.000 1.021 396 Y HN 0.139 nan 8.280 nan 0.000 0.536 397 Y N 0.237 120.713 120.300 0.294 0.000 2.114 397 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 397 Y C 2.076 178.134 175.900 0.262 0.000 1.143 397 Y CA 0.753 59.019 58.100 0.276 0.000 1.135 397 Y CB -0.968 37.555 38.460 0.106 0.000 0.980 397 Y HN 0.145 nan 8.280 nan 0.000 0.499 398 D N 0.015 120.622 120.400 0.344 0.000 2.183 398 D HA -0.102 4.538 4.640 -0.001 0.000 0.203 398 D C 1.682 178.105 176.300 0.206 0.000 0.969 398 D CA 0.925 55.066 54.000 0.236 0.000 0.842 398 D CB -0.209 40.695 40.800 0.172 0.000 0.957 398 D HN 0.339 nan 8.370 nan 0.000 0.484 399 K N 0.654 121.185 120.400 0.218 0.000 2.555 399 K HA -0.021 4.299 4.320 -0.001 0.000 0.193 399 K C 0.107 176.757 176.600 0.084 0.000 1.032 399 K CA -0.049 56.325 56.287 0.146 0.000 1.004 399 K CB 0.023 32.633 32.500 0.183 0.000 0.804 399 K HN 0.011 nan 8.250 nan 0.000 0.496 400 N N 0.965 119.759 118.700 0.157 0.000 2.716 400 N HA -0.219 4.521 4.740 -0.001 0.000 0.250 400 N C 0.283 175.725 175.510 -0.115 0.000 1.033 400 N CA 0.669 53.735 53.050 0.028 0.000 0.727 400 N CB -0.553 37.934 38.487 0.000 0.000 0.950 400 N HN 0.245 nan 8.380 nan 0.000 0.541 401 I N -0.547 119.970 120.570 -0.088 0.000 2.729 401 I HA 0.191 4.361 4.170 -0.001 0.000 0.256 401 I C 1.159 177.208 176.117 -0.113 0.000 1.115 401 I CA 0.935 62.063 61.300 -0.287 0.000 1.446 401 I CB 0.108 37.699 38.000 -0.682 0.000 1.176 401 I HN 0.063 nan 8.210 nan 0.000 0.446 402 I N -0.396 120.212 120.570 0.064 0.000 2.686 402 I HA 0.287 4.456 4.170 -0.001 0.000 0.295 402 I C -0.758 175.651 176.117 0.486 0.000 1.114 402 I CA -0.598 60.811 61.300 0.182 0.000 1.038 402 I CB 2.648 40.742 38.000 0.156 0.000 1.238 402 I HN 0.007 nan 8.210 nan 0.000 0.420 403 H N 2.844 122.055 119.070 0.235 0.000 2.771 403 H HA 0.508 5.063 4.556 -0.001 0.000 0.367 403 H C -0.839 174.539 175.328 0.083 0.000 1.172 403 H CA -1.064 55.024 56.048 0.066 0.000 1.186 403 H CB 1.857 31.619 29.762 0.001 0.000 1.790 403 H HN 0.261 nan 8.280 nan 0.000 0.556 404 K N 0.162 120.487 120.400 -0.125 0.000 2.172 404 K HA 0.275 4.595 4.320 -0.001 0.000 0.276 404 K C -0.712 175.786 176.600 -0.171 0.000 1.013 404 K CA -0.307 55.910 56.287 -0.117 0.000 0.913 404 K CB 0.623 32.989 32.500 -0.223 0.000 1.055 404 K HN 0.504 nan 8.250 nan 0.000 0.461 405 T N 3.735 118.162 114.554 -0.212 0.000 2.782 405 T HA 0.364 4.714 4.350 -0.001 0.000 0.298 405 T C -0.354 174.242 174.700 -0.173 0.000 0.944 405 T CA -0.314 61.697 62.100 -0.148 0.000 1.001 405 T CB 0.233 69.021 68.868 -0.133 0.000 0.932 405 T HN 0.658 nan 8.240 nan 0.000 0.524 406 A N 2.784 125.523 122.820 -0.136 0.000 2.524 406 A HA 0.530 4.849 4.320 -0.001 0.000 0.250 406 A C 1.594 179.117 177.584 -0.102 0.000 1.078 406 A CA 0.370 52.335 52.037 -0.120 0.000 0.761 406 A CB -0.572 18.369 19.000 -0.099 0.000 1.012 406 A HN 1.316 nan 8.150 nan 0.000 0.500 407 G N 1.877 110.615 108.800 -0.103 0.000 2.279 407 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.223 407 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.223 407 G C 0.273 175.107 174.900 -0.109 0.000 1.015 407 G CA 0.493 45.539 45.100 -0.091 0.000 0.621 407 G HN 0.820 nan 8.290 nan 0.000 0.506 408 K N 1.276 121.596 120.400 -0.133 0.000 2.240 408 K HA 0.547 4.867 4.320 -0.001 0.000 0.271 408 K C 0.543 177.023 176.600 -0.200 0.000 1.018 408 K CA -0.674 55.523 56.287 -0.150 0.000 0.874 408 K CB 1.073 33.495 32.500 -0.130 0.000 1.098 408 K HN 0.522 nan 8.250 nan 0.000 0.458 409 R N 3.258 123.610 120.500 -0.245 0.000 2.442 409 R HA 0.024 4.363 4.340 -0.001 0.000 0.291 409 R C -0.559 175.539 176.300 -0.338 0.000 1.069 409 R CA 0.363 56.252 56.100 -0.353 0.000 1.022 409 R CB 0.017 29.992 30.300 -0.542 0.000 0.976 409 R HN 0.881 nan 8.270 nan 0.000 0.443 410 Y N -0.267 119.944 120.300 -0.148 0.000 4.729 410 Y HA -0.228 4.320 4.550 -0.003 0.000 0.239 410 Y C -0.596 175.208 175.900 -0.161 0.000 1.043 410 Y CA -0.096 57.946 58.100 -0.097 0.000 2.045 410 Y CB -1.561 36.825 38.460 -0.124 0.000 1.599 410 Y HN 0.390 nan 8.280 nan 0.000 0.655 411 V N 0.842 120.604 119.914 -0.254 0.000 2.435 411 V HA 0.567 4.687 4.120 -0.001 0.000 0.290 411 V C -0.227 175.482 176.094 -0.641 0.000 1.030 411 V CA -0.531 61.569 62.300 -0.335 0.000 0.881 411 V CB 1.444 33.139 31.823 -0.214 0.000 0.983 411 V HN 0.165 nan 8.190 nan 0.000 0.445 412 Y N 2.613 122.592 120.300 -0.535 0.000 2.705 412 Y HA 0.756 5.305 4.550 -0.001 0.000 0.332 412 Y C 0.028 175.697 175.900 -0.384 0.000 1.157 412 Y CA -1.156 56.670 58.100 -0.456 0.000 1.091 412 Y CB 1.836 39.990 38.460 -0.509 0.000 1.301 412 Y HN 0.466 nan 8.280 nan 0.000 0.488 413 R N 0.897 121.505 120.500 0.179 0.000 2.522 413 R HA 0.421 4.760 4.340 -0.001 0.000 0.283 413 R C -2.142 174.391 176.300 0.388 0.000 1.074 413 R CA -0.653 55.672 56.100 0.375 0.000 0.925 413 R CB 0.946 31.428 30.300 0.303 0.000 1.205 413 R HN 0.583 nan 8.270 nan 0.000 0.436 414 F N 4.034 124.323 119.950 0.564 0.000 2.533 414 F HA 0.024 4.551 4.527 -0.000 0.000 0.378 414 F C 1.626 177.533 175.800 0.177 0.000 1.070 414 F CA 0.129 58.294 58.000 0.274 0.000 1.172 414 F CB 1.281 40.375 39.000 0.158 0.000 1.085 414 F HN 0.381 nan 8.300 nan 0.000 0.552 415 V N 0.517 120.522 119.914 0.153 0.000 3.621 415 V HA 0.121 4.241 4.120 -0.001 0.000 0.285 415 V C 0.561 176.638 176.094 -0.028 0.000 1.346 415 V CA -0.565 61.743 62.300 0.014 0.000 1.104 415 V CB -1.388 30.250 31.823 -0.307 0.000 0.913 415 V HN 0.760 nan 8.190 nan 0.000 0.432 416 C N -1.079 118.187 119.300 -0.057 0.000 2.335 416 C HA 0.588 5.047 4.460 -0.001 0.000 0.363 416 C C 0.723 175.622 174.990 -0.152 0.000 1.198 416 C CA -0.628 58.307 59.018 -0.139 0.000 2.279 416 C CB 1.121 28.705 27.740 -0.259 0.000 2.334 416 C HN 0.456 nan 8.230 nan 0.000 0.559 417 D N 1.049 121.370 120.400 -0.133 0.000 2.542 417 D HA 0.008 4.648 4.640 -0.001 0.000 0.242 417 D C 1.028 177.198 176.300 -0.216 0.000 1.207 417 D CA 0.302 54.236 54.000 -0.110 0.000 1.172 417 D CB -0.225 40.534 40.800 -0.069 0.000 1.126 417 D HN 0.645 nan 8.370 nan 0.000 0.500 418 L N 1.702 122.679 121.223 -0.409 0.000 2.395 418 L HA -0.099 4.240 4.340 -0.001 0.000 0.218 418 L C 2.358 178.980 176.870 -0.414 0.000 1.130 418 L CA 0.420 54.851 54.840 -0.683 0.000 0.826 418 L CB -0.048 41.049 42.059 -1.604 0.000 0.941 418 L HN 0.378 nan 8.230 nan 0.000 0.451 419 Q N -0.392 119.358 119.800 -0.083 0.000 2.046 419 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 419 Q C 2.237 178.225 176.000 -0.019 0.000 0.975 419 Q CA 1.852 57.714 55.803 0.098 0.000 0.836 419 Q CB 0.199 29.047 28.738 0.184 0.000 0.896 419 Q HN 0.377 nan 8.270 nan 0.000 0.428 420 S N 0.651 116.321 115.700 -0.049 0.000 2.387 420 S HA -0.106 4.364 4.470 -0.001 0.000 0.226 420 S C 1.704 176.250 174.600 -0.091 0.000 1.026 420 S CA 0.737 58.900 58.200 -0.062 0.000 0.972 420 S CB -0.218 62.952 63.200 -0.050 0.000 0.814 420 S HN 0.327 nan 8.310 nan 0.000 0.477 421 L N 1.791 122.942 121.223 -0.120 0.000 2.027 421 L HA 0.091 4.430 4.340 -0.001 0.000 0.206 421 L C 1.818 178.609 176.870 -0.132 0.000 1.074 421 L CA 1.772 56.543 54.840 -0.115 0.000 0.745 421 L CB -0.612 41.371 42.059 -0.128 0.000 0.898 421 L HN 0.272 nan 8.230 nan 0.000 0.433 422 L N -1.389 119.732 121.223 -0.170 0.000 2.249 422 L HA 0.261 4.601 4.340 -0.001 0.000 0.207 422 L C 1.782 178.479 176.870 -0.288 0.000 1.090 422 L CA 0.686 55.423 54.840 -0.172 0.000 0.802 422 L CB -0.572 41.421 42.059 -0.110 0.000 0.947 422 L HN 0.506 nan 8.230 nan 0.000 0.453 423 G N -1.242 107.424 108.800 -0.223 0.000 2.175 423 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 423 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 423 G C -0.118 174.624 174.900 -0.264 0.000 0.982 423 G CA -0.261 44.671 45.100 -0.280 0.000 0.641 423 G HN 0.191 nan 8.290 nan 0.000 0.527 424 Y N 0.100 120.412 120.300 0.021 0.000 2.528 424 Y HA 0.769 5.319 4.550 0.000 0.000 0.335 424 Y C 0.801 176.759 175.900 0.097 0.000 1.093 424 Y CA -0.523 57.596 58.100 0.032 0.000 1.134 424 Y CB 1.647 40.120 38.460 0.022 0.000 1.253 424 Y HN 0.081 nan 8.280 nan 0.000 0.478 425 T N 2.173 116.837 114.554 0.184 0.000 2.918 425 T HA 0.251 4.601 4.350 -0.001 0.000 0.283 425 T C -1.827 172.671 174.700 -0.336 0.000 1.001 425 T CA -2.241 59.862 62.100 0.005 0.000 1.041 425 T CB 0.985 69.812 68.868 -0.068 0.000 1.028 425 T HN 0.349 nan 8.240 nan 0.000 0.511 426 P HA -0.109 nan 4.420 nan 0.000 0.216 426 P C 1.127 177.678 177.300 -1.249 0.000 1.157 426 P CA 1.223 63.392 63.100 -1.552 0.000 0.880 426 P CB 0.169 30.966 31.700 -1.505 0.000 0.791 427 E N -0.243 119.542 120.200 -0.691 0.000 2.070 427 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 427 E C 1.992 178.406 176.600 -0.311 0.000 1.004 427 E CA 1.406 57.566 56.400 -0.399 0.000 0.805 427 E CB -0.839 28.728 29.700 -0.221 0.000 0.744 427 E HN 0.413 nan 8.360 nan 0.000 0.451 428 E N -0.261 119.776 120.200 -0.273 0.000 2.051 428 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 428 E C 1.986 178.384 176.600 -0.336 0.000 0.991 428 E CA 0.887 57.154 56.400 -0.221 0.000 0.799 428 E CB -0.133 29.508 29.700 -0.098 0.000 0.748 428 E HN 0.083 nan 8.360 nan 0.000 0.449 429 L N 0.756 121.739 121.223 -0.400 0.000 2.027 429 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 429 L C 2.049 178.774 176.870 -0.242 0.000 1.074 429 L CA 1.889 56.486 54.840 -0.404 0.000 0.745 429 L CB -0.572 41.302 42.059 -0.308 0.000 0.898 429 L HN 0.151 nan 8.230 nan 0.000 0.433 430 H N 0.003 118.867 119.070 -0.343 0.000 2.289 430 H HA -0.136 4.422 4.556 0.003 0.000 0.296 430 H C 2.202 177.443 175.328 -0.146 0.000 1.091 430 H CA 1.459 57.369 56.048 -0.230 0.000 1.274 430 H CB -1.080 28.559 29.762 -0.205 0.000 1.364 430 H HN 0.478 nan 8.280 nan 0.000 0.490 431 A N 1.085 123.891 122.820 -0.024 0.000 1.859 431 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 431 A C 2.641 180.185 177.584 -0.066 0.000 1.198 431 A CA 2.297 54.304 52.037 -0.049 0.000 0.629 431 A CB -1.000 17.952 19.000 -0.080 0.000 0.830 431 A HN 0.459 nan 8.150 nan 0.000 0.446 432 M N -0.849 118.674 119.600 -0.128 0.000 2.144 432 M HA -0.138 4.342 4.480 -0.001 0.000 0.260 432 M C 1.565 177.825 176.300 -0.066 0.000 1.067 432 M CA 1.724 56.945 55.300 -0.133 0.000 1.095 432 M CB -0.214 32.227 32.600 -0.265 0.000 1.365 432 M HN 0.411 nan 8.290 nan 0.000 0.406 433 L N -0.698 120.505 121.223 -0.034 0.000 2.509 433 L HA 0.003 4.343 4.340 -0.001 0.000 0.222 433 L C -0.084 176.805 176.870 0.032 0.000 1.123 433 L CA -0.099 54.758 54.840 0.029 0.000 0.856 433 L CB -0.072 42.054 42.059 0.113 0.000 0.985 433 L HN 0.286 nan 8.230 nan 0.000 0.456 434 D N 0.208 120.617 120.400 0.014 0.000 2.739 434 D HA -0.120 4.519 4.640 -0.001 0.000 0.240 434 D C -0.313 175.996 176.300 0.016 0.000 1.114 434 D CA 0.289 54.294 54.000 0.009 0.000 0.695 434 D CB -1.427 39.376 40.800 0.005 0.000 1.078 434 D HN -0.052 nan 8.370 nan 0.000 0.434 435 V N 0.428 120.353 119.914 0.018 0.000 2.530 435 V HA 0.202 4.322 4.120 -0.001 0.000 0.282 435 V C 1.068 177.144 176.094 -0.030 0.000 1.048 435 V CA 0.288 62.583 62.300 -0.007 0.000 0.997 435 V CB 1.604 33.377 31.823 -0.084 0.000 0.987 435 V HN 0.025 nan 8.190 nan 0.000 0.477 436 K N 0.000 120.387 120.400 -0.022 0.000 2.780 436 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 436 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 436 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543