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 1k79_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 3.964 3.960 0.006 0.000 0.244 333 G C 0.000 174.894 174.900 -0.010 0.000 0.946 333 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 334 P HA 0.472 nan 4.420 nan 0.000 0.266 334 P C -0.100 177.208 177.300 0.012 0.000 1.567 334 P CA -0.533 62.562 63.100 -0.008 0.000 1.077 334 P CB 1.266 32.962 31.700 -0.007 0.000 1.396 335 I N 2.116 122.702 120.570 0.026 0.000 2.692 335 I HA -0.011 4.162 4.170 0.006 0.000 0.284 335 I C 0.213 176.403 176.117 0.121 0.000 1.159 335 I CA -0.057 61.271 61.300 0.047 0.000 1.423 335 I CB 0.773 38.839 38.000 0.110 0.000 1.380 335 I HN 0.384 nan 8.210 nan 0.000 0.580 336 Q N 5.268 125.067 119.800 -0.001 0.000 2.221 336 Q HA 0.129 4.472 4.340 0.006 0.000 0.242 336 Q C 0.680 176.663 176.000 -0.028 0.000 0.940 336 Q CA -0.732 55.097 55.803 0.043 0.000 0.896 336 Q CB 1.611 30.297 28.738 -0.087 0.000 1.226 336 Q HN 0.685 nan 8.270 nan 0.000 0.463 337 L N 2.745 123.968 121.223 0.000 0.000 1.990 337 L HA -0.208 4.135 4.340 0.006 0.000 0.213 337 L C 1.881 178.700 176.870 -0.085 0.000 1.072 337 L CA 1.985 56.555 54.840 -0.450 0.000 0.755 337 L CB -0.703 41.122 42.059 -0.390 0.000 0.889 337 L HN 0.916 nan 8.230 nan 0.000 0.432 338 W N -0.793 120.578 121.300 0.118 0.000 2.387 338 W HA -0.231 4.431 4.660 0.004 0.000 0.272 338 W C 1.863 178.432 176.519 0.083 0.000 1.224 338 W CA 0.948 58.321 57.345 0.046 0.000 1.210 338 W CB -0.923 28.376 29.460 -0.268 0.000 1.125 338 W HN 0.381 nan 8.180 nan 0.000 0.572 339 Q N -0.040 119.373 119.800 -0.644 0.000 2.212 339 Q HA -0.057 4.287 4.340 0.006 0.000 0.199 339 Q C 2.139 178.034 176.000 -0.175 0.000 0.950 339 Q CA 1.274 56.681 55.803 -0.660 0.000 0.863 339 Q CB -0.663 27.516 28.738 -0.933 0.000 0.944 339 Q HN 0.197 nan 8.270 nan 0.000 0.465 340 F N 0.246 120.066 119.950 -0.216 0.000 2.113 340 F HA -0.148 4.382 4.527 0.005 0.000 0.297 340 F C 1.406 177.167 175.800 -0.065 0.000 1.103 340 F CA 1.334 59.290 58.000 -0.073 0.000 1.248 340 F CB -0.186 38.789 39.000 -0.041 0.000 0.999 340 F HN 0.044 nan 8.300 nan 0.000 0.475 341 L N -0.589 120.612 121.223 -0.037 0.000 2.012 341 L HA -0.262 4.082 4.340 0.006 0.000 0.210 341 L C 2.470 179.235 176.870 -0.175 0.000 1.073 341 L CA 0.789 55.545 54.840 -0.140 0.000 0.748 341 L CB -0.991 41.004 42.059 -0.106 0.000 0.891 341 L HN 0.207 nan 8.230 nan 0.000 0.431 342 L N 0.204 121.397 121.223 -0.050 0.000 2.042 342 L HA -0.249 4.095 4.340 0.006 0.000 0.210 342 L C 2.606 179.424 176.870 -0.085 0.000 1.076 342 L CA 1.791 56.583 54.840 -0.079 0.000 0.749 342 L CB -0.958 41.050 42.059 -0.085 0.000 0.893 342 L HN 0.355 nan 8.230 nan 0.000 0.432 343 E N -0.665 119.453 120.200 -0.136 0.000 2.085 343 E HA -0.230 4.123 4.350 0.006 0.000 0.194 343 E C 2.313 178.812 176.600 -0.168 0.000 0.994 343 E CA 1.245 57.563 56.400 -0.137 0.000 0.801 343 E CB -0.094 29.508 29.700 -0.162 0.000 0.743 343 E HN 0.482 nan 8.360 nan 0.000 0.453 344 L N 0.464 121.516 121.223 -0.285 0.000 2.056 344 L HA -0.148 4.196 4.340 0.006 0.000 0.207 344 L C 2.508 179.275 176.870 -0.172 0.000 1.078 344 L CA 0.739 55.437 54.840 -0.237 0.000 0.749 344 L CB -0.310 41.592 42.059 -0.262 0.000 0.901 344 L HN 0.261 nan 8.230 nan 0.000 0.433 345 L N -0.101 121.005 121.223 -0.194 0.000 2.633 345 L HA -0.098 4.246 4.340 0.006 0.000 0.235 345 L C 1.577 178.571 176.870 0.206 0.000 1.163 345 L CA 1.019 55.752 54.840 -0.179 0.000 0.859 345 L CB -0.597 41.127 42.059 -0.558 0.000 0.973 345 L HN 0.444 nan 8.230 nan 0.000 0.451 346 T N -6.073 108.558 114.554 0.130 0.000 3.200 346 T HA 0.135 4.489 4.350 0.006 0.000 0.284 346 T C -0.056 174.691 174.700 0.079 0.000 1.009 346 T CA -0.537 61.668 62.100 0.174 0.000 0.907 346 T CB 0.128 69.091 68.868 0.159 0.000 1.120 346 T HN -0.036 nan 8.240 nan 0.000 0.534 347 D N 0.939 121.357 120.400 0.029 0.000 2.471 347 D HA 0.377 5.021 4.640 0.006 0.000 0.245 347 D C 0.889 177.177 176.300 -0.020 0.000 1.116 347 D CA -0.653 53.349 54.000 0.002 0.000 0.853 347 D CB 1.904 42.695 40.800 -0.016 0.000 1.123 347 D HN -0.052 nan 8.370 nan 0.000 0.540 348 K N 0.977 121.375 120.400 -0.003 0.000 2.044 348 K HA -0.150 4.174 4.320 0.006 0.000 0.210 348 K C 1.611 178.179 176.600 -0.053 0.000 1.049 348 K CA 1.617 57.894 56.287 -0.017 0.000 0.927 348 K CB -0.025 32.475 32.500 -0.001 0.000 0.713 348 K HN 0.512 nan 8.250 nan 0.000 0.443 349 S N -0.382 115.299 115.700 -0.032 0.000 2.626 349 S HA -0.114 4.359 4.470 0.006 0.000 0.245 349 S C 1.446 176.000 174.600 -0.077 0.000 0.973 349 S CA 0.755 58.941 58.200 -0.023 0.000 0.959 349 S CB -0.545 62.668 63.200 0.022 0.000 0.762 349 S HN 0.294 nan 8.310 nan 0.000 0.539 350 C N -0.101 119.065 119.300 -0.223 0.000 3.491 350 C HA 0.379 4.842 4.460 0.006 0.000 0.298 350 C C 2.214 176.700 174.990 -0.841 0.000 1.424 350 C CA -0.515 58.116 59.018 -0.645 0.000 1.772 350 C CB -0.852 26.632 27.740 -0.426 0.000 2.447 350 C HN 0.613 nan 8.230 nan 0.000 0.670 351 Q N 1.027 120.589 119.800 -0.397 0.000 2.297 351 Q HA -0.180 4.164 4.340 0.006 0.000 0.208 351 Q C 2.320 178.161 176.000 -0.266 0.000 0.981 351 Q CA 1.635 57.278 55.803 -0.268 0.000 0.876 351 Q CB -0.016 28.655 28.738 -0.112 0.000 0.921 351 Q HN 0.695 nan 8.270 nan 0.000 0.446 352 S N -0.332 115.184 115.700 -0.306 0.000 2.368 352 S HA -0.149 4.325 4.470 0.006 0.000 0.225 352 S C 1.378 175.964 174.600 -0.024 0.000 1.030 352 S CA 1.394 59.532 58.200 -0.102 0.000 0.999 352 S CB -0.127 63.101 63.200 0.048 0.000 0.844 352 S HN 0.558 nan 8.310 nan 0.000 0.459 353 F N -0.471 119.490 119.950 0.018 0.000 2.717 353 F HA 0.592 5.119 4.527 -0.000 0.000 0.297 353 F C 0.373 176.184 175.800 0.019 0.000 1.113 353 F CA -0.927 57.084 58.000 0.017 0.000 1.319 353 F CB 0.191 39.201 39.000 0.017 0.000 1.097 353 F HN 0.089 nan 8.300 nan 0.000 0.595 354 I N 1.163 121.615 120.570 -0.197 0.000 2.752 354 I HA 0.600 4.774 4.170 0.006 0.000 0.295 354 I C -1.207 174.819 176.117 -0.151 0.000 1.219 354 I CA -0.559 60.703 61.300 -0.064 0.000 1.030 354 I CB 2.061 40.060 38.000 -0.001 0.000 1.259 354 I HN 0.176 nan 8.210 nan 0.000 0.423 355 S N 3.618 119.276 115.700 -0.070 0.000 2.587 355 S HA 0.518 4.992 4.470 0.006 0.000 0.269 355 S C -1.662 172.926 174.600 -0.020 0.000 1.154 355 S CA -0.926 57.225 58.200 -0.081 0.000 0.824 355 S CB 0.648 63.844 63.200 -0.006 0.000 1.118 355 S HN 0.590 nan 8.310 nan 0.000 0.462 356 W N 1.291 122.672 121.300 0.135 0.000 2.202 356 W HA 0.418 5.083 4.660 0.007 0.000 0.332 356 W C 1.925 178.460 176.519 0.026 0.000 1.263 356 W CA 0.352 57.792 57.345 0.159 0.000 1.223 356 W CB 0.861 30.381 29.460 0.101 0.000 1.128 356 W HN 0.953 nan 8.180 nan 0.000 0.573 357 T N -1.483 113.237 114.554 0.277 0.000 3.100 357 T HA 0.260 4.614 4.350 0.006 0.000 0.253 357 T C 1.471 176.175 174.700 0.006 0.000 1.118 357 T CA 0.501 62.670 62.100 0.116 0.000 1.058 357 T CB -0.167 68.769 68.868 0.114 0.000 0.953 357 T HN 1.114 nan 8.240 nan 0.000 0.515 358 G N 1.340 110.062 108.800 -0.130 0.000 2.217 358 G HA2 -0.225 3.739 3.960 0.006 0.000 0.246 358 G HA3 -0.225 3.739 3.960 0.006 0.000 0.246 358 G C -0.112 174.744 174.900 -0.073 0.000 0.990 358 G CA 0.057 44.968 45.100 -0.315 0.000 0.627 358 G HN 0.745 nan 8.290 nan 0.000 0.522 359 D N 0.585 121.016 120.400 0.050 0.000 2.493 359 D HA 0.553 5.197 4.640 0.006 0.000 0.235 359 D C 1.349 177.718 176.300 0.116 0.000 1.117 359 D CA 1.219 55.266 54.000 0.078 0.000 0.930 359 D CB -0.065 40.773 40.800 0.064 0.000 1.010 359 D HN 1.357 nan 8.370 nan 0.000 0.514 360 G N 3.236 112.054 108.800 0.029 0.000 2.565 360 G HA2 -0.345 3.619 3.960 0.006 0.000 0.295 360 G HA3 -0.345 3.619 3.960 0.006 0.000 0.295 360 G C 0.668 175.415 174.900 -0.256 0.000 1.165 360 G CA 0.331 45.296 45.100 -0.225 0.000 0.977 360 G HN 0.539 nan 8.290 nan 0.000 0.546 361 W N 1.938 123.450 121.300 0.353 0.000 3.132 361 W HA 0.506 5.169 4.660 0.005 0.000 0.364 361 W C 1.161 178.220 176.519 0.900 0.000 1.129 361 W CA 0.036 57.759 57.345 0.629 0.000 1.815 361 W CB 0.507 30.285 29.460 0.531 0.000 1.099 361 W HN 0.599 nan 8.180 nan 0.000 0.605 362 E N 1.919 122.568 120.200 0.748 0.000 2.384 362 E HA 0.149 4.503 4.350 0.006 0.000 0.266 362 E C -0.502 176.484 176.600 0.643 0.000 1.012 362 E CA -0.067 56.656 56.400 0.539 0.000 0.901 362 E CB 0.428 30.296 29.700 0.280 0.000 0.967 362 E HN 0.064 nan 8.360 nan 0.000 0.435 363 F N 1.765 121.881 119.950 0.277 0.000 2.650 363 F HA 0.632 5.162 4.527 0.006 0.000 0.320 363 F C -1.129 174.741 175.800 0.116 0.000 1.091 363 F CA -1.318 56.751 58.000 0.116 0.000 0.962 363 F CB 1.202 40.110 39.000 -0.155 0.000 1.363 363 F HN 0.207 nan 8.300 nan 0.000 0.482 364 K N 1.671 122.190 120.400 0.198 0.000 2.482 364 K HA 0.570 4.893 4.320 0.006 0.000 0.251 364 K C -2.056 174.667 176.600 0.206 0.000 0.936 364 K CA -0.782 55.588 56.287 0.138 0.000 0.791 364 K CB 1.911 34.472 32.500 0.102 0.000 1.213 364 K HN 0.755 nan 8.250 nan 0.000 0.428 365 L N 4.125 125.482 121.223 0.225 0.000 2.356 365 L HA 0.119 4.463 4.340 0.006 0.000 0.282 365 L C 1.477 178.421 176.870 0.122 0.000 1.132 365 L CA 0.218 55.152 54.840 0.157 0.000 0.923 365 L CB 0.756 42.858 42.059 0.072 0.000 1.278 365 L HN 0.784 nan 8.230 nan 0.000 0.436 366 S N 0.197 115.978 115.700 0.135 0.000 2.399 366 S HA -0.099 4.375 4.470 0.006 0.000 0.231 366 S C 0.832 175.505 174.600 0.121 0.000 1.022 366 S CA 0.850 59.138 58.200 0.147 0.000 0.983 366 S CB -0.034 63.228 63.200 0.103 0.000 0.803 366 S HN 0.592 nan 8.310 nan 0.000 0.480 367 D N 1.998 122.451 120.400 0.088 0.000 2.441 367 D HA 0.348 4.991 4.640 0.006 0.000 0.287 367 D C -1.788 174.466 176.300 -0.075 0.000 1.198 367 D CA -2.508 51.509 54.000 0.029 0.000 0.894 367 D CB 1.483 42.355 40.800 0.120 0.000 1.070 367 D HN 0.054 nan 8.370 nan 0.000 0.499 368 P HA -0.157 nan 4.420 nan 0.000 0.216 368 P C 0.726 177.937 177.300 -0.148 0.000 1.150 368 P CA 0.948 63.785 63.100 -0.438 0.000 0.843 368 P CB 0.634 31.521 31.700 -1.355 0.000 0.787 369 D N -0.119 120.203 120.400 -0.130 0.000 2.144 369 D HA -0.162 4.481 4.640 0.006 0.000 0.199 369 D C 2.024 178.304 176.300 -0.034 0.000 0.984 369 D CA 1.145 55.124 54.000 -0.034 0.000 0.834 369 D CB -0.457 40.326 40.800 -0.029 0.000 0.955 369 D HN 0.230 nan 8.370 nan 0.000 0.465 370 E N 0.542 120.695 120.200 -0.078 0.000 2.107 370 E HA -0.073 4.280 4.350 0.006 0.000 0.191 370 E C 2.015 178.486 176.600 -0.216 0.000 0.982 370 E CA 0.378 56.655 56.400 -0.204 0.000 0.809 370 E CB -0.105 29.397 29.700 -0.330 0.000 0.756 370 E HN 0.003 nan 8.360 nan 0.000 0.459 371 V N 0.832 120.725 119.914 -0.034 0.000 2.270 371 V HA -0.236 3.888 4.120 0.006 0.000 0.245 371 V C 2.393 178.624 176.094 0.228 0.000 1.043 371 V CA 1.861 64.252 62.300 0.153 0.000 1.014 371 V CB -1.038 30.922 31.823 0.229 0.000 0.645 371 V HN 0.437 nan 8.190 nan 0.000 0.447 372 A N -0.259 122.673 122.820 0.187 0.000 1.948 372 A HA -0.291 4.033 4.320 0.006 0.000 0.220 372 A C 2.421 180.101 177.584 0.161 0.000 1.177 372 A CA 2.198 54.371 52.037 0.227 0.000 0.636 372 A CB -0.635 18.479 19.000 0.189 0.000 0.815 372 A HN 0.454 nan 8.150 nan 0.000 0.449 373 R N -0.469 120.072 120.500 0.069 0.000 2.073 373 R HA -0.109 4.235 4.340 0.006 0.000 0.234 373 R C 2.379 178.694 176.300 0.025 0.000 1.134 373 R CA 1.603 57.711 56.100 0.013 0.000 0.952 373 R CB -0.240 30.037 30.300 -0.040 0.000 0.850 373 R HN 0.554 nan 8.270 nan 0.000 0.433 374 R N -0.712 119.835 120.500 0.079 0.000 2.115 374 R HA -0.153 4.191 4.340 0.006 0.000 0.226 374 R C 2.112 178.535 176.300 0.205 0.000 1.100 374 R CA 1.300 57.509 56.100 0.182 0.000 0.980 374 R CB -0.396 30.066 30.300 0.270 0.000 0.875 374 R HN 0.507 nan 8.270 nan 0.000 0.445 375 W N 1.350 122.605 121.300 -0.075 0.000 2.388 375 W HA -0.107 4.556 4.660 0.005 0.000 0.294 375 W C 1.632 177.945 176.519 -0.343 0.000 1.212 375 W CA 1.190 58.226 57.345 -0.516 0.000 1.271 375 W CB -0.134 29.177 29.460 -0.249 0.000 1.126 375 W HN 0.130 nan 8.180 nan 0.000 0.535 376 G N 1.462 110.127 108.800 -0.226 0.000 2.422 376 G HA2 -0.354 3.610 3.960 0.006 0.000 0.218 376 G HA3 -0.354 3.610 3.960 0.006 0.000 0.218 376 G C 1.471 176.191 174.900 -0.299 0.000 1.146 376 G CA 1.389 46.300 45.100 -0.315 0.000 0.769 376 G HN 0.446 nan 8.290 nan 0.000 0.547 377 K N 0.221 120.507 120.400 -0.190 0.000 2.057 377 K HA 0.034 4.357 4.320 0.006 0.000 0.206 377 K C 2.367 178.853 176.600 -0.189 0.000 1.050 377 K CA 1.183 57.383 56.287 -0.145 0.000 0.935 377 K CB -0.235 32.229 32.500 -0.059 0.000 0.715 377 K HN 0.154 nan 8.250 nan 0.000 0.439 378 R N 1.523 121.878 120.500 -0.242 0.000 2.083 378 R HA -0.039 4.304 4.340 0.006 0.000 0.237 378 R C 1.546 177.626 176.300 -0.366 0.000 1.137 378 R CA 1.694 57.641 56.100 -0.255 0.000 0.951 378 R CB -0.118 29.989 30.300 -0.321 0.000 0.851 378 R HN 0.094 nan 8.270 nan 0.000 0.434 379 K N 0.545 120.576 120.400 -0.615 0.000 2.444 379 K HA 0.074 4.398 4.320 0.006 0.000 0.193 379 K C -0.166 176.208 176.600 -0.377 0.000 1.024 379 K CA 0.250 56.185 56.287 -0.587 0.000 1.077 379 K CB -0.162 31.757 32.500 -0.969 0.000 0.833 379 K HN 0.300 nan 8.250 nan 0.000 0.517 380 N N 1.434 119.954 118.700 -0.299 0.000 2.746 380 N HA -0.131 4.612 4.740 0.006 0.000 0.250 380 N C -1.175 174.215 175.510 -0.200 0.000 1.055 380 N CA 0.592 53.520 53.050 -0.202 0.000 0.699 380 N CB -0.409 37.986 38.487 -0.155 0.000 0.919 380 N HN -0.032 nan 8.380 nan 0.000 0.548 381 K N -0.100 120.159 120.400 -0.235 0.000 2.562 381 K HA 0.271 4.595 4.320 0.006 0.000 0.206 381 K C -1.902 174.613 176.600 -0.142 0.000 1.033 381 K CA -1.696 54.475 56.287 -0.194 0.000 1.029 381 K CB 1.328 33.676 32.500 -0.253 0.000 1.393 381 K HN 0.041 nan 8.250 nan 0.000 0.539 382 P HA -0.168 nan 4.420 nan 0.000 0.218 382 P C 0.502 177.769 177.300 -0.056 0.000 1.146 382 P CA 1.207 64.263 63.100 -0.073 0.000 0.820 382 P CB 0.439 32.103 31.700 -0.059 0.000 0.778 383 K N -1.614 118.753 120.400 -0.056 0.000 2.437 383 K HA 0.216 4.540 4.320 0.006 0.000 0.205 383 K C 0.592 177.174 176.600 -0.029 0.000 1.026 383 K CA -0.443 55.822 56.287 -0.036 0.000 1.153 383 K CB -0.328 32.153 32.500 -0.031 0.000 0.863 383 K HN 0.229 nan 8.250 nan 0.000 0.502 384 M N 2.774 122.349 119.600 -0.042 0.000 2.243 384 M HA 0.059 4.543 4.480 0.006 0.000 0.341 384 M C -0.317 176.000 176.300 0.029 0.000 1.130 384 M CA 0.048 55.339 55.300 -0.014 0.000 1.162 384 M CB 0.324 32.893 32.600 -0.052 0.000 1.497 384 M HN 0.289 nan 8.290 nan 0.000 0.456 385 N N 2.274 121.010 118.700 0.061 0.000 3.039 385 N HA 0.184 4.928 4.740 0.006 0.000 0.257 385 N C -0.426 175.157 175.510 0.121 0.000 1.497 385 N CA -0.749 52.353 53.050 0.085 0.000 0.861 385 N CB -0.059 38.465 38.487 0.062 0.000 1.479 385 N HN 0.590 nan 8.380 nan 0.000 0.547 386 Y N -0.140 120.168 120.300 0.013 0.000 2.274 386 Y HA 0.021 4.581 4.550 0.016 0.000 0.290 386 Y C 1.619 177.528 175.900 0.015 0.000 1.145 386 Y CA 1.794 59.893 58.100 -0.002 0.000 1.203 386 Y CB -0.051 38.374 38.460 -0.060 0.000 0.984 386 Y HN 0.716 nan 8.280 nan 0.000 0.533 387 E N 0.090 120.232 120.200 -0.097 0.000 2.017 387 E HA -0.237 4.117 4.350 0.006 0.000 0.193 387 E C 2.091 178.583 176.600 -0.179 0.000 0.997 387 E CA 1.832 58.136 56.400 -0.161 0.000 0.804 387 E CB -0.064 29.616 29.700 -0.035 0.000 0.757 387 E HN 0.480 nan 8.360 nan 0.000 0.448 388 K N 0.585 120.934 120.400 -0.085 0.000 2.057 388 K HA -0.107 4.217 4.320 0.006 0.000 0.206 388 K C 2.315 178.877 176.600 -0.062 0.000 1.050 388 K CA 0.674 56.930 56.287 -0.052 0.000 0.935 388 K CB -0.186 32.315 32.500 0.003 0.000 0.715 388 K HN 0.091 nan 8.250 nan 0.000 0.439 389 L N 1.483 122.676 121.223 -0.049 0.000 2.012 389 L HA -0.247 4.096 4.340 0.006 0.000 0.210 389 L C 2.438 179.172 176.870 -0.226 0.000 1.073 389 L CA 1.934 56.743 54.840 -0.052 0.000 0.748 389 L CB -0.395 41.681 42.059 0.027 0.000 0.891 389 L HN 0.247 nan 8.230 nan 0.000 0.431 390 S N -0.964 114.501 115.700 -0.392 0.000 2.447 390 S HA -0.210 4.264 4.470 0.006 0.000 0.233 390 S C 2.065 176.481 174.600 -0.307 0.000 1.006 390 S CA 0.837 58.791 58.200 -0.409 0.000 0.957 390 S CB -0.385 62.438 63.200 -0.628 0.000 0.773 390 S HN 0.438 nan 8.310 nan 0.000 0.507 391 R N 1.790 122.133 120.500 -0.262 0.000 2.092 391 R HA 0.146 4.490 4.340 0.006 0.000 0.231 391 R C 2.358 178.491 176.300 -0.280 0.000 1.119 391 R CA 1.582 57.519 56.100 -0.272 0.000 0.970 391 R CB -1.448 28.749 30.300 -0.172 0.000 0.864 391 R HN 0.481 nan 8.270 nan 0.000 0.440 392 G N 0.587 109.271 108.800 -0.194 0.000 2.446 392 G HA2 -0.226 3.738 3.960 0.006 0.000 0.217 392 G HA3 -0.226 3.738 3.960 0.006 0.000 0.217 392 G C 1.411 175.983 174.900 -0.547 0.000 1.168 392 G CA 0.985 45.949 45.100 -0.227 0.000 0.771 392 G HN 0.320 nan 8.290 nan 0.000 0.551 393 L N -0.208 120.721 121.223 -0.491 0.000 2.046 393 L HA -0.074 4.269 4.340 0.006 0.000 0.208 393 L C 3.142 179.668 176.870 -0.574 0.000 1.077 393 L CA 1.078 55.642 54.840 -0.459 0.000 0.747 393 L CB -0.409 41.404 42.059 -0.411 0.000 0.896 393 L HN 0.160 nan 8.230 nan 0.000 0.432 394 R N -0.977 119.097 120.500 -0.710 0.000 2.152 394 R HA -0.178 4.166 4.340 0.006 0.000 0.232 394 R C 2.122 177.897 176.300 -0.874 0.000 1.117 394 R CA 1.246 56.608 56.100 -1.230 0.000 0.981 394 R CB -0.347 29.505 30.300 -0.748 0.000 0.870 394 R HN 0.295 nan 8.270 nan 0.000 0.451 395 Y N -0.991 119.017 120.300 -0.486 0.000 2.497 395 Y HA -0.144 4.410 4.550 0.007 0.000 0.292 395 Y C 1.371 177.229 175.900 -0.069 0.000 1.137 395 Y CA 0.680 58.625 58.100 -0.258 0.000 1.285 395 Y CB -0.051 38.263 38.460 -0.244 0.000 0.991 395 Y HN 0.044 nan 8.280 nan 0.000 0.556 396 Y N -2.707 117.607 120.300 0.022 0.000 2.544 396 Y HA -0.110 4.443 4.550 0.005 0.000 0.286 396 Y C 1.704 177.764 175.900 0.267 0.000 1.141 396 Y CA -0.454 57.712 58.100 0.111 0.000 1.299 396 Y CB -0.956 37.560 38.460 0.093 0.000 1.030 396 Y HN 0.112 nan 8.280 nan 0.000 0.543 397 Y N 0.534 121.013 120.300 0.298 0.000 2.070 397 Y HA -0.242 4.311 4.550 0.004 0.000 0.280 397 Y C 2.118 178.172 175.900 0.256 0.000 1.148 397 Y CA 1.044 59.298 58.100 0.256 0.000 1.125 397 Y CB -1.031 37.480 38.460 0.085 0.000 0.975 397 Y HN 0.111 nan 8.280 nan 0.000 0.492 398 D N -0.125 120.488 120.400 0.354 0.000 2.178 398 D HA -0.105 4.538 4.640 0.006 0.000 0.202 398 D C 1.717 178.145 176.300 0.214 0.000 0.974 398 D CA 1.082 55.228 54.000 0.243 0.000 0.841 398 D CB -0.237 40.676 40.800 0.188 0.000 0.953 398 D HN 0.347 nan 8.370 nan 0.000 0.478 399 K N 0.568 121.105 120.400 0.229 0.000 2.525 399 K HA 0.018 4.341 4.320 0.006 0.000 0.192 399 K C 0.060 176.713 176.600 0.087 0.000 1.029 399 K CA -0.063 56.312 56.287 0.147 0.000 1.029 399 K CB 0.076 32.675 32.500 0.166 0.000 0.814 399 K HN 0.013 nan 8.250 nan 0.000 0.503 400 N N 1.075 119.877 118.700 0.170 0.000 2.710 400 N HA -0.220 4.524 4.740 0.006 0.000 0.249 400 N C 0.331 175.782 175.510 -0.098 0.000 1.059 400 N CA 0.665 53.741 53.050 0.045 0.000 0.720 400 N CB -0.623 37.864 38.487 0.000 0.000 0.983 400 N HN 0.246 nan 8.380 nan 0.000 0.544 401 I N -0.481 120.043 120.570 -0.077 0.000 2.556 401 I HA 0.132 4.306 4.170 0.006 0.000 0.251 401 I C 1.021 177.088 176.117 -0.084 0.000 1.105 401 I CA 0.984 62.127 61.300 -0.262 0.000 1.436 401 I CB 0.057 37.668 38.000 -0.648 0.000 1.139 401 I HN 0.036 nan 8.210 nan 0.000 0.438 402 I N -0.359 120.258 120.570 0.078 0.000 2.569 402 I HA 0.275 4.448 4.170 0.006 0.000 0.290 402 I C -0.558 175.866 176.117 0.512 0.000 1.088 402 I CA -0.424 60.989 61.300 0.189 0.000 1.047 402 I CB 2.235 40.321 38.000 0.142 0.000 1.237 402 I HN -0.033 nan 8.210 nan 0.000 0.421 403 H N 3.078 122.293 119.070 0.241 0.000 2.676 403 H HA 0.589 5.148 4.556 0.005 0.000 0.352 403 H C -0.678 174.715 175.328 0.108 0.000 1.193 403 H CA -1.135 54.979 56.048 0.110 0.000 1.243 403 H CB 1.536 31.304 29.762 0.010 0.000 1.751 403 H HN 0.262 nan 8.280 nan 0.000 0.567 404 K N -0.001 120.350 120.400 -0.081 0.000 2.183 404 K HA 0.275 4.598 4.320 0.006 0.000 0.274 404 K C -0.746 175.741 176.600 -0.189 0.000 1.009 404 K CA -0.341 55.843 56.287 -0.171 0.000 0.888 404 K CB 0.688 33.012 32.500 -0.293 0.000 1.078 404 K HN 0.489 nan 8.250 nan 0.000 0.459 405 T N 3.566 117.987 114.554 -0.222 0.000 2.739 405 T HA 0.359 4.712 4.350 0.006 0.000 0.298 405 T C -0.410 174.183 174.700 -0.178 0.000 0.929 405 T CA -0.314 61.697 62.100 -0.148 0.000 1.014 405 T CB 0.298 69.091 68.868 -0.124 0.000 0.914 405 T HN 0.646 nan 8.240 nan 0.000 0.509 406 A N 2.905 125.639 122.820 -0.144 0.000 2.522 406 A HA 0.534 4.858 4.320 0.006 0.000 0.256 406 A C 1.584 179.103 177.584 -0.109 0.000 1.086 406 A CA 0.312 52.270 52.037 -0.132 0.000 0.763 406 A CB -0.625 18.308 19.000 -0.112 0.000 1.024 406 A HN 1.329 nan 8.150 nan 0.000 0.502 407 G N 1.895 110.628 108.800 -0.112 0.000 2.234 407 G HA2 -0.209 3.755 3.960 0.006 0.000 0.235 407 G HA3 -0.209 3.755 3.960 0.006 0.000 0.235 407 G C 0.255 175.089 174.900 -0.111 0.000 0.997 407 G CA 0.518 45.560 45.100 -0.096 0.000 0.623 407 G HN 0.806 nan 8.290 nan 0.000 0.514 408 K N 1.132 121.454 120.400 -0.131 0.000 2.263 408 K HA 0.524 4.847 4.320 0.006 0.000 0.272 408 K C 0.587 177.074 176.600 -0.189 0.000 1.033 408 K CA -0.713 55.490 56.287 -0.140 0.000 0.884 408 K CB 0.908 33.341 32.500 -0.113 0.000 1.107 408 K HN 0.479 nan 8.250 nan 0.000 0.460 409 R N 3.455 123.810 120.500 -0.242 0.000 2.449 409 R HA 0.004 4.347 4.340 0.006 0.000 0.296 409 R C -0.632 175.448 176.300 -0.366 0.000 1.047 409 R CA 0.442 56.312 56.100 -0.383 0.000 1.018 409 R CB -0.075 29.880 30.300 -0.576 0.000 0.962 409 R HN 0.885 nan 8.270 nan 0.000 0.428 410 Y N -0.140 120.111 120.300 -0.082 0.000 4.786 410 Y HA -0.223 4.327 4.550 0.001 0.000 0.243 410 Y C -0.632 175.241 175.900 -0.045 0.000 1.027 410 Y CA -0.110 57.986 58.100 -0.007 0.000 2.052 410 Y CB -1.601 36.818 38.460 -0.068 0.000 1.578 410 Y HN 0.397 nan 8.280 nan 0.000 0.655 411 V N 1.149 120.979 119.914 -0.141 0.000 2.398 411 V HA 0.513 4.637 4.120 0.006 0.000 0.286 411 V C -0.187 175.610 176.094 -0.495 0.000 1.026 411 V CA -0.503 61.665 62.300 -0.220 0.000 0.868 411 V CB 1.080 32.811 31.823 -0.154 0.000 0.982 411 V HN 0.155 nan 8.190 nan 0.000 0.443 412 Y N 2.924 122.914 120.300 -0.516 0.000 2.665 412 Y HA 0.773 5.326 4.550 0.005 0.000 0.336 412 Y C 0.128 175.703 175.900 -0.541 0.000 1.085 412 Y CA -1.171 56.612 58.100 -0.528 0.000 1.096 412 Y CB 1.856 39.923 38.460 -0.654 0.000 1.301 412 Y HN 0.477 nan 8.280 nan 0.000 0.493 413 R N 0.946 121.465 120.500 0.032 0.000 2.548 413 R HA 0.425 4.769 4.340 0.006 0.000 0.280 413 R C -2.137 174.387 176.300 0.373 0.000 1.061 413 R CA -0.652 55.625 56.100 0.294 0.000 0.915 413 R CB 0.969 31.433 30.300 0.274 0.000 1.210 413 R HN 0.592 nan 8.270 nan 0.000 0.442 414 F N 3.853 124.150 119.950 0.579 0.000 2.506 414 F HA 0.045 4.576 4.527 0.006 0.000 0.371 414 F C 1.583 177.494 175.800 0.185 0.000 1.078 414 F CA 0.130 58.317 58.000 0.312 0.000 1.195 414 F CB 1.435 40.564 39.000 0.214 0.000 1.099 414 F HN 0.394 nan 8.300 nan 0.000 0.548 415 V N 0.402 120.413 119.914 0.162 0.000 3.578 415 V HA 0.148 4.272 4.120 0.006 0.000 0.290 415 V C 0.493 176.566 176.094 -0.034 0.000 1.376 415 V CA -0.576 61.736 62.300 0.021 0.000 1.083 415 V CB -1.259 30.401 31.823 -0.271 0.000 0.911 415 V HN 0.760 nan 8.190 nan 0.000 0.433 416 C N -0.820 118.439 119.300 -0.067 0.000 2.362 416 C HA 0.595 5.059 4.460 0.006 0.000 0.363 416 C C 0.812 175.698 174.990 -0.174 0.000 1.220 416 C CA -0.488 58.441 59.018 -0.149 0.000 2.379 416 C CB 0.938 28.526 27.740 -0.253 0.000 2.351 416 C HN 0.467 nan 8.230 nan 0.000 0.582 417 D N 0.908 121.217 120.400 -0.152 0.000 2.669 417 D HA 0.017 4.661 4.640 0.006 0.000 0.229 417 D C 1.116 177.272 176.300 -0.239 0.000 1.092 417 D CA 0.237 54.157 54.000 -0.134 0.000 1.175 417 D CB -0.418 40.333 40.800 -0.081 0.000 1.133 417 D HN 0.646 nan 8.370 nan 0.000 0.471 418 L N 1.170 122.118 121.223 -0.458 0.000 2.201 418 L HA -0.155 4.188 4.340 0.006 0.000 0.212 418 L C 2.451 179.076 176.870 -0.408 0.000 1.105 418 L CA 0.696 55.122 54.840 -0.690 0.000 0.775 418 L CB -0.153 40.974 42.059 -1.553 0.000 0.913 418 L HN 0.365 nan 8.230 nan 0.000 0.440 419 Q N -0.463 119.274 119.800 -0.106 0.000 2.084 419 Q HA -0.206 4.138 4.340 0.006 0.000 0.202 419 Q C 2.226 178.213 176.000 -0.021 0.000 0.978 419 Q CA 1.969 57.831 55.803 0.097 0.000 0.844 419 Q CB 0.125 28.976 28.738 0.190 0.000 0.898 419 Q HN 0.407 nan 8.270 nan 0.000 0.426 420 S N 0.311 115.976 115.700 -0.059 0.000 2.395 420 S HA -0.082 4.392 4.470 0.006 0.000 0.225 420 S C 1.640 176.183 174.600 -0.096 0.000 1.027 420 S CA 0.624 58.783 58.200 -0.068 0.000 0.965 420 S CB -0.133 63.032 63.200 -0.058 0.000 0.812 420 S HN 0.346 nan 8.310 nan 0.000 0.482 421 L N 1.696 122.841 121.223 -0.130 0.000 2.044 421 L HA 0.135 4.479 4.340 0.006 0.000 0.205 421 L C 1.739 178.534 176.870 -0.125 0.000 1.075 421 L CA 1.770 56.537 54.840 -0.121 0.000 0.747 421 L CB -0.538 41.435 42.059 -0.144 0.000 0.903 421 L HN 0.261 nan 8.230 nan 0.000 0.435 422 L N -1.158 119.971 121.223 -0.156 0.000 2.307 422 L HA 0.282 4.626 4.340 0.006 0.000 0.211 422 L C 1.763 178.481 176.870 -0.252 0.000 1.099 422 L CA 0.654 55.413 54.840 -0.136 0.000 0.816 422 L CB -0.565 41.464 42.059 -0.049 0.000 0.952 422 L HN 0.505 nan 8.230 nan 0.000 0.455 423 G N -1.136 107.540 108.800 -0.206 0.000 2.175 423 G HA2 -0.282 3.682 3.960 0.006 0.000 0.244 423 G HA3 -0.282 3.682 3.960 0.006 0.000 0.244 423 G C -0.125 174.609 174.900 -0.277 0.000 0.982 423 G CA -0.234 44.701 45.100 -0.274 0.000 0.641 423 G HN 0.216 nan 8.290 nan 0.000 0.527 424 Y N 0.026 120.335 120.300 0.016 0.000 2.509 424 Y HA 0.758 5.313 4.550 0.007 0.000 0.341 424 Y C 0.805 176.754 175.900 0.083 0.000 1.038 424 Y CA -0.390 57.724 58.100 0.022 0.000 1.089 424 Y CB 1.674 40.136 38.460 0.005 0.000 1.241 424 Y HN 0.095 nan 8.280 nan 0.000 0.468 425 T N 2.043 116.703 114.554 0.177 0.000 2.874 425 T HA 0.226 4.580 4.350 0.006 0.000 0.281 425 T C -1.806 172.712 174.700 -0.304 0.000 0.994 425 T CA -2.135 59.976 62.100 0.018 0.000 1.015 425 T CB 0.896 69.731 68.868 -0.056 0.000 1.028 425 T HN 0.370 nan 8.240 nan 0.000 0.523 426 P HA -0.077 nan 4.420 nan 0.000 0.215 426 P C 1.146 177.739 177.300 -1.177 0.000 1.157 426 P CA 1.158 63.377 63.100 -1.468 0.000 0.874 426 P CB 0.149 30.967 31.700 -1.470 0.000 0.790 427 E N -0.116 119.711 120.200 -0.621 0.000 2.049 427 E HA -0.217 4.136 4.350 0.006 0.000 0.198 427 E C 1.983 178.410 176.600 -0.289 0.000 1.007 427 E CA 1.451 57.645 56.400 -0.344 0.000 0.809 427 E CB -0.921 28.669 29.700 -0.184 0.000 0.749 427 E HN 0.397 nan 8.360 nan 0.000 0.450 428 E N -0.209 119.840 120.200 -0.252 0.000 2.058 428 E HA -0.198 4.156 4.350 0.006 0.000 0.194 428 E C 1.998 178.393 176.600 -0.342 0.000 0.997 428 E CA 0.941 57.213 56.400 -0.212 0.000 0.801 428 E CB -0.145 29.501 29.700 -0.090 0.000 0.746 428 E HN 0.082 nan 8.360 nan 0.000 0.450 429 L N 0.597 121.564 121.223 -0.427 0.000 2.056 429 L HA -0.162 4.182 4.340 0.006 0.000 0.207 429 L C 2.037 178.730 176.870 -0.295 0.000 1.078 429 L CA 1.803 56.371 54.840 -0.453 0.000 0.749 429 L CB -0.409 41.425 42.059 -0.376 0.000 0.901 429 L HN 0.157 nan 8.230 nan 0.000 0.433 430 H N -0.142 118.719 119.070 -0.349 0.000 2.290 430 H HA -0.082 4.480 4.556 0.009 0.000 0.298 430 H C 2.216 177.451 175.328 -0.156 0.000 1.087 430 H CA 1.383 57.285 56.048 -0.244 0.000 1.291 430 H CB -0.993 28.636 29.762 -0.223 0.000 1.369 430 H HN 0.465 nan 8.280 nan 0.000 0.492 431 A N 1.099 123.899 122.820 -0.033 0.000 1.873 431 A HA -0.248 4.075 4.320 0.006 0.000 0.218 431 A C 2.616 180.157 177.584 -0.070 0.000 1.193 431 A CA 2.185 54.191 52.037 -0.052 0.000 0.629 431 A CB -0.898 18.058 19.000 -0.075 0.000 0.826 431 A HN 0.454 nan 8.150 nan 0.000 0.447 432 M N -1.050 118.471 119.600 -0.132 0.000 2.267 432 M HA -0.071 4.413 4.480 0.006 0.000 0.263 432 M C 0.999 177.253 176.300 -0.076 0.000 1.063 432 M CA 1.411 56.627 55.300 -0.140 0.000 1.090 432 M CB -0.024 32.408 32.600 -0.279 0.000 1.392 432 M HN 0.275 nan 8.290 nan 0.000 0.422 433 L N -0.514 120.684 121.223 -0.041 0.000 2.585 433 L HA 0.075 4.419 4.340 0.006 0.000 0.226 433 L C 0.015 176.901 176.870 0.027 0.000 1.113 433 L CA 0.755 55.608 54.840 0.021 0.000 0.876 433 L CB -0.638 41.482 42.059 0.102 0.000 1.072 433 L HN 0.304 nan 8.230 nan 0.000 0.468 434 D N 0.049 120.454 120.400 0.009 0.000 2.835 434 D HA -0.133 4.510 4.640 0.006 0.000 0.230 434 D C 0.182 176.489 176.300 0.013 0.000 1.130 434 D CA 0.309 54.313 54.000 0.006 0.000 0.738 434 D CB -1.544 39.258 40.800 0.003 0.000 1.090 434 D HN -0.028 nan 8.370 nan 0.000 0.433 435 V N -0.381 119.543 119.914 0.017 0.000 2.572 435 V HA 0.482 4.606 4.120 0.006 0.000 0.291 435 V C 1.110 177.183 176.094 -0.034 0.000 1.039 435 V CA 1.026 63.324 62.300 -0.004 0.000 1.055 435 V CB 1.248 33.031 31.823 -0.067 0.000 0.969 435 V HN 0.412 nan 8.190 nan 0.000 0.482 436 K N 0.000 120.384 120.400 -0.026 0.000 2.780 436 K HA 0.000 4.324 4.320 0.006 0.000 0.191 436 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 436 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543