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 3m7f_1_A DATA FIRST_RESID 429 DATA SEQUENCE IHRTQHWFHG RISREESHRI IKQQGLVDGL FLLRDSQSNP KAFVLTLCHH DATA SEQUENCE QKIKNFQILP CEDDGQTFFS LDDGNTKFSD LIQLVDFYQL NKGVLPCKLK DATA SEQUENCE HHCIRVA 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 429 I HA 0.000 nan 4.170 nan 0.000 0.288 429 I C 0.000 175.883 176.117 -0.389 0.000 1.063 429 I CA 0.000 61.109 61.300 -0.318 0.000 1.566 429 I CB 0.000 37.761 38.000 -0.398 0.000 1.214 430 H N 4.923 123.786 119.070 -0.344 0.000 2.567 430 H HA 0.100 4.030 4.556 -1.043 0.000 0.276 430 H C 0.893 175.879 175.328 -0.570 0.000 1.016 430 H CA 0.429 56.163 56.048 -0.522 0.000 1.186 430 H CB -0.059 29.314 29.762 -0.648 0.000 1.351 430 H HN 0.416 nan 8.280 nan 0.000 0.605 431 R N 0.645 120.816 120.500 -0.548 0.000 2.189 431 R HA -0.044 3.666 4.340 -1.050 0.000 0.223 431 R C 1.962 178.204 176.300 -0.098 0.000 1.092 431 R CA 1.356 57.333 56.100 -0.204 0.000 0.989 431 R CB -0.666 29.529 30.300 -0.175 0.000 0.876 431 R HN 0.628 nan 8.270 nan 0.000 0.457 432 T N 0.240 114.691 114.554 -0.173 0.000 3.107 432 T HA 0.050 3.770 4.350 -1.050 0.000 0.249 432 T C 0.743 175.341 174.700 -0.170 0.000 1.096 432 T CA 0.062 62.087 62.100 -0.124 0.000 1.012 432 T CB 0.252 nan 68.868 nan 0.000 0.977 432 T HN -0.142 nan 8.240 nan 0.000 0.527 433 Q N 0.739 120.329 119.800 -0.350 0.000 2.279 433 Q HA 0.231 3.941 4.340 -1.050 0.000 0.256 433 Q C 0.323 175.986 176.000 -0.561 0.000 0.937 433 Q CA -0.200 55.169 55.803 -0.723 0.000 0.933 433 Q CB 0.756 28.528 28.738 -1.610 0.000 1.189 433 Q HN 0.662 nan 8.270 nan 0.000 0.417 434 H N 2.002 120.655 119.070 -0.696 0.000 2.489 434 H HA -0.097 3.826 4.556 -1.055 0.000 0.293 434 H C 1.072 176.146 175.328 -0.424 0.000 1.066 434 H CA 0.757 56.502 56.048 -0.505 0.000 1.305 434 H CB 0.453 29.937 29.762 -0.462 0.000 1.386 434 H HN 0.703 nan 8.280 nan 0.000 0.551 435 W N -0.661 120.568 121.300 -0.118 0.000 3.139 435 W HA 0.098 4.289 4.660 -0.781 0.000 0.260 435 W C -0.121 176.544 176.519 0.244 0.000 1.312 435 W CA -0.505 56.833 57.345 -0.012 0.000 1.606 435 W CB -0.624 28.807 29.460 -0.049 0.000 1.118 435 W HN -0.076 nan 8.180 nan 0.000 0.675 436 F N 2.756 122.779 119.950 0.120 0.000 2.405 436 F HA 0.308 4.193 4.527 -1.070 0.000 0.355 436 F C 1.185 177.098 175.800 0.189 0.000 1.121 436 F CA -0.622 57.506 58.000 0.213 0.000 1.112 436 F CB 0.545 39.529 39.000 -0.027 0.000 1.126 436 F HN -0.087 nan 8.300 nan 0.000 0.481 437 H N 4.313 123.025 119.070 -0.598 0.000 2.652 437 H HA 0.231 4.156 4.556 -1.051 0.000 0.274 437 H C 1.447 176.457 175.328 -0.531 0.000 1.021 437 H CA 0.244 56.051 56.048 -0.402 0.000 1.187 437 H CB 0.482 30.127 29.762 -0.195 0.000 1.505 437 H HN 0.939 nan 8.280 nan 0.000 0.530 438 G N 2.146 110.302 108.800 -1.073 0.000 2.550 438 G HA2 -0.375 2.955 3.960 -1.050 0.000 0.277 438 G HA3 -0.375 2.955 3.960 -1.050 0.000 0.277 438 G C 0.235 175.042 174.900 -0.156 0.000 1.190 438 G CA 0.043 44.833 45.100 -0.517 0.000 0.971 438 G HN 0.439 nan 8.290 nan 0.000 0.559 439 R N 1.302 121.795 120.500 -0.012 0.000 3.701 439 R HA 0.455 4.165 4.340 -1.050 0.000 0.210 439 R C 0.728 177.028 176.300 0.001 0.000 1.598 439 R CA 0.085 56.197 56.100 0.020 0.000 1.427 439 R CB -1.089 29.240 30.300 0.047 0.000 1.339 439 R HN 0.622 nan 8.270 nan 0.000 0.720 440 I N -0.728 119.836 120.570 -0.010 0.000 2.648 440 I HA 0.521 4.061 4.170 -1.050 0.000 0.304 440 I C 0.161 176.271 176.117 -0.012 0.000 1.009 440 I CA -1.072 60.225 61.300 -0.004 0.000 1.114 440 I CB 2.104 40.111 38.000 0.011 0.000 1.293 440 I HN 0.204 nan 8.210 nan 0.000 0.449 441 S N 3.717 119.404 115.700 -0.023 0.000 2.624 441 S HA 0.308 4.148 4.470 -1.050 0.000 0.263 441 S C 1.030 175.581 174.600 -0.082 0.000 1.287 441 S CA -0.456 57.718 58.200 -0.044 0.000 0.990 441 S CB 1.400 64.572 63.200 -0.048 0.000 0.950 441 S HN 0.894 nan 8.310 nan 0.000 0.561 442 R N 0.463 120.887 120.500 -0.128 0.000 2.083 442 R HA -0.152 3.558 4.340 -1.050 0.000 0.237 442 R C 1.878 177.922 176.300 -0.427 0.000 1.137 442 R CA 2.043 57.982 56.100 -0.269 0.000 0.951 442 R CB -0.530 29.612 30.300 -0.264 0.000 0.851 442 R HN 0.787 nan 8.270 nan 0.000 0.434 443 E N 0.491 120.529 120.200 -0.270 0.000 2.051 443 E HA -0.186 3.534 4.350 -1.050 0.000 0.192 443 E C 1.857 178.404 176.600 -0.088 0.000 0.991 443 E CA 1.677 57.963 56.400 -0.189 0.000 0.799 443 E CB -0.114 29.530 29.700 -0.094 0.000 0.748 443 E HN 0.458 nan 8.360 nan 0.000 0.449 444 E N 0.134 120.298 120.200 -0.060 0.000 2.118 444 E HA -0.186 3.534 4.350 -1.050 0.000 0.195 444 E C 2.102 178.708 176.600 0.010 0.000 0.992 444 E CA 1.479 57.870 56.400 -0.013 0.000 0.804 444 E CB -0.165 29.531 29.700 -0.008 0.000 0.741 444 E HN 0.303 nan 8.360 nan 0.000 0.458 445 S N -0.035 115.661 115.700 -0.007 0.000 2.387 445 S HA -0.152 3.688 4.470 -1.050 0.000 0.226 445 S C 1.750 176.437 174.600 0.145 0.000 1.026 445 S CA 0.859 59.080 58.200 0.034 0.000 0.972 445 S CB -0.542 62.673 63.200 0.025 0.000 0.814 445 S HN 0.397 nan 8.310 nan 0.000 0.477 446 H N 0.966 120.031 119.070 -0.008 0.000 2.389 446 H HA 0.051 3.975 4.556 -1.053 0.000 0.299 446 H C 2.591 177.918 175.328 -0.001 0.000 1.081 446 H CA 1.224 57.270 56.048 -0.002 0.000 1.345 446 H CB -0.063 29.700 29.762 0.001 0.000 1.393 446 H HN 0.348 nan 8.280 nan 0.000 0.520 447 R N 1.180 121.756 120.500 0.127 0.000 2.096 447 R HA -0.116 3.594 4.340 -1.050 0.000 0.235 447 R C 2.120 178.450 176.300 0.049 0.000 1.127 447 R CA 1.171 57.312 56.100 0.068 0.000 0.968 447 R CB -0.105 30.221 30.300 0.043 0.000 0.861 447 R HN 0.294 nan 8.270 nan 0.000 0.440 448 I N 0.415 121.015 120.570 0.048 0.000 2.252 448 I HA -0.268 3.271 4.170 -1.050 0.000 0.245 448 I C 2.251 178.381 176.117 0.023 0.000 1.102 448 I CA 1.125 62.446 61.300 0.036 0.000 1.385 448 I CB -0.149 37.871 38.000 0.034 0.000 1.064 448 I HN 0.199 nan 8.210 nan 0.000 0.414 449 I N 0.671 121.255 120.570 0.023 0.000 2.226 449 I HA -0.287 3.253 4.170 -1.050 0.000 0.245 449 I C 2.606 178.730 176.117 0.012 0.000 1.100 449 I CA 1.173 62.481 61.300 0.013 0.000 1.374 449 I CB -0.312 37.697 38.000 0.014 0.000 1.057 449 I HN 0.171 nan 8.210 nan 0.000 0.413 450 K N 0.951 121.361 120.400 0.017 0.000 2.026 450 K HA -0.203 3.487 4.320 -1.050 0.000 0.208 450 K C 2.129 178.734 176.600 0.008 0.000 1.048 450 K CA 1.606 57.900 56.287 0.011 0.000 0.929 450 K CB -0.273 32.237 32.500 0.017 0.000 0.713 450 K HN 0.112 nan 8.250 nan 0.000 0.439 451 Q N 0.539 120.347 119.800 0.012 0.000 2.170 451 Q HA -0.104 3.606 4.340 -1.050 0.000 0.203 451 Q C 1.279 177.279 176.000 -0.000 0.000 0.976 451 Q CA 1.363 57.171 55.803 0.007 0.000 0.858 451 Q CB -0.003 28.741 28.738 0.011 0.000 0.907 451 Q HN 0.569 nan 8.270 nan 0.000 0.433 452 Q N -1.109 118.691 119.800 -0.001 0.000 2.247 452 Q HA 0.247 3.957 4.340 -1.050 0.000 0.205 452 Q C 0.411 176.400 176.000 -0.018 0.000 0.896 452 Q CA 0.362 56.157 55.803 -0.013 0.000 0.950 452 Q CB 0.663 29.393 28.738 -0.014 0.000 1.054 452 Q HN 0.479 nan 8.270 nan 0.000 0.482 453 G N 0.435 109.229 108.800 -0.010 0.000 2.211 453 G HA2 -0.249 3.081 3.960 -1.050 0.000 0.201 453 G HA3 -0.249 3.081 3.960 -1.050 0.000 0.201 453 G C 0.264 175.163 174.900 -0.001 0.000 0.997 453 G CA -0.234 44.859 45.100 -0.011 0.000 0.652 453 G HN 0.296 nan 8.290 nan 0.000 0.500 454 L N -0.496 120.731 121.223 0.006 0.000 3.742 454 L HA -0.147 3.562 4.340 -1.050 0.000 0.431 454 L C 0.652 177.536 176.870 0.023 0.000 1.220 454 L CA 0.803 55.650 54.840 0.012 0.000 0.863 454 L CB -1.201 40.859 42.059 0.001 0.000 1.751 454 L HN 0.554 nan 8.230 nan 0.000 0.922 455 V N 0.184 120.121 119.914 0.038 0.000 2.644 455 V HA 0.271 3.761 4.120 -1.050 0.000 0.295 455 V C 0.723 176.875 176.094 0.097 0.000 1.053 455 V CA -0.829 61.506 62.300 0.058 0.000 0.987 455 V CB 1.455 33.312 31.823 0.057 0.000 1.006 455 V HN 0.224 nan 8.190 nan 0.000 0.472 456 D N 2.815 123.276 120.400 0.101 0.000 2.493 456 D HA 0.349 4.359 4.640 -1.050 0.000 0.240 456 D C 1.135 177.540 176.300 0.175 0.000 1.142 456 D CA 1.695 55.779 54.000 0.139 0.000 0.872 456 D CB 0.866 41.748 40.800 0.136 0.000 1.173 456 D HN 0.966 nan 8.370 nan 0.000 0.467 457 G N 1.603 110.510 108.800 0.178 0.000 2.179 457 G HA2 -0.293 3.037 3.960 -1.050 0.000 0.260 457 G HA3 -0.293 3.037 3.960 -1.050 0.000 0.260 457 G C 0.313 175.371 174.900 0.263 0.000 0.977 457 G CA 0.150 45.341 45.100 0.153 0.000 0.641 457 G HN 0.508 nan 8.290 nan 0.000 0.533 458 L N 1.615 122.986 121.223 0.247 0.000 2.455 458 L HA 0.666 4.376 4.340 -1.050 0.000 0.272 458 L C 0.219 177.265 176.870 0.292 0.000 1.174 458 L CA -0.199 54.791 54.840 0.249 0.000 0.869 458 L CB -0.039 42.102 42.059 0.136 0.000 1.130 458 L HN 0.605 nan 8.230 nan 0.000 0.474 459 F N 4.719 124.717 119.950 0.079 0.000 2.711 459 F HA 0.823 5.218 4.527 -0.220 0.000 0.313 459 F C -1.838 174.004 175.800 0.070 0.000 1.141 459 F CA -1.512 56.520 58.000 0.053 0.000 0.941 459 F CB 0.996 40.006 39.000 0.017 0.000 1.349 459 F HN 0.452 nan 8.300 nan 0.000 0.464 460 L N 0.333 121.581 121.223 0.042 0.000 2.540 460 L HA 0.851 4.561 4.340 -1.050 0.000 0.256 460 L C -2.159 174.821 176.870 0.183 0.000 1.001 460 L CA -0.963 53.832 54.840 -0.074 0.000 0.843 460 L CB 1.577 43.349 42.059 -0.477 0.000 1.436 460 L HN 0.730 nan 8.230 nan 0.000 0.410 461 L N 1.675 123.067 121.223 0.281 0.000 2.334 461 L HA 0.927 4.637 4.340 -1.050 0.000 0.273 461 L C 0.018 176.968 176.870 0.133 0.000 1.013 461 L CA -0.139 54.877 54.840 0.294 0.000 0.816 461 L CB 1.792 44.118 42.059 0.444 0.000 1.278 461 L HN 0.948 nan 8.230 nan 0.000 0.431 462 R N -0.675 119.906 120.500 0.135 0.000 2.766 462 R HA 0.561 4.271 4.340 -1.050 0.000 0.270 462 R C -1.539 174.933 176.300 0.285 0.000 1.035 462 R CA -1.035 55.055 56.100 -0.016 0.000 0.911 462 R CB 0.927 31.217 30.300 -0.017 0.000 1.243 462 R HN 0.322 nan 8.270 nan 0.000 0.460 463 D N 1.069 121.609 120.400 0.234 0.000 2.399 463 D HA 0.033 4.043 4.640 -1.050 0.000 0.241 463 D C -0.331 176.034 176.300 0.108 0.000 1.133 463 D CA 0.260 54.408 54.000 0.247 0.000 0.890 463 D CB 1.532 42.439 40.800 0.178 0.000 1.201 463 D HN 0.407 nan 8.370 nan 0.000 0.432 464 S N 0.649 116.365 115.700 0.026 0.000 2.545 464 S HA 0.033 3.873 4.470 -1.050 0.000 0.275 464 S C 0.900 175.501 174.600 0.001 0.000 1.299 464 S CA -0.355 57.855 58.200 0.017 0.000 1.048 464 S CB 0.840 64.038 63.200 -0.003 0.000 0.938 464 S HN 0.262 nan 8.310 nan 0.000 0.496 465 Q N 2.442 122.246 119.800 0.006 0.000 2.432 465 Q HA 0.029 3.739 4.340 -1.050 0.000 0.205 465 Q C 1.493 177.492 176.000 -0.002 0.000 0.945 465 Q CA 0.785 56.588 55.803 0.000 0.000 0.924 465 Q CB 0.146 28.882 28.738 -0.005 0.000 1.016 465 Q HN 0.848 nan 8.270 nan 0.000 0.503 466 S N -0.490 115.209 115.700 -0.001 0.000 2.539 466 S HA 0.134 3.974 4.470 -1.050 0.000 0.221 466 S C 0.193 174.792 174.600 -0.001 0.000 0.987 466 S CA -0.451 57.749 58.200 0.000 0.000 0.929 466 S CB 0.400 63.603 63.200 0.004 0.000 0.832 466 S HN 0.129 nan 8.310 nan 0.000 0.492 467 N N 1.000 119.694 118.700 -0.010 0.000 2.697 467 N HA 0.347 4.457 4.740 -1.050 0.000 0.271 467 N C -3.090 172.393 175.510 -0.045 0.000 1.149 467 N CA -1.379 51.661 53.050 -0.017 0.000 0.939 467 N CB 1.821 40.305 38.487 -0.006 0.000 1.534 467 N HN -0.191 nan 8.380 nan 0.000 0.556 468 P HA 0.022 nan 4.420 nan 0.000 0.228 468 P C 0.469 177.720 177.300 -0.082 0.000 1.151 468 P CA 0.923 63.997 63.100 -0.043 0.000 0.770 468 P CB 0.424 32.117 31.700 -0.011 0.000 0.786 469 K N -1.315 119.040 120.400 -0.076 0.000 2.373 469 K HA 0.396 4.086 4.320 -1.050 0.000 0.202 469 K C 0.647 177.167 176.600 -0.134 0.000 1.025 469 K CA -0.208 56.035 56.287 -0.072 0.000 1.115 469 K CB 0.671 33.178 32.500 0.013 0.000 0.858 469 K HN 0.038 nan 8.250 nan 0.000 0.525 470 A N 0.291 122.971 122.820 -0.232 0.000 2.313 470 A HA 0.839 4.529 4.320 -1.050 0.000 0.323 470 A C -0.802 176.474 177.584 -0.512 0.000 1.133 470 A CA -0.479 51.449 52.037 -0.183 0.000 0.847 470 A CB 0.747 19.749 19.000 0.004 0.000 1.308 470 A HN 0.036 nan 8.150 nan 0.000 0.475 471 F N -1.125 118.913 119.950 0.147 0.000 2.679 471 F HA 0.703 4.607 4.527 -1.037 0.000 0.341 471 F C -0.177 175.693 175.800 0.116 0.000 1.095 471 F CA -0.787 57.285 58.000 0.119 0.000 1.004 471 F CB 2.103 41.138 39.000 0.058 0.000 1.388 471 F HN 0.305 nan 8.300 nan 0.000 0.505 472 V N 1.987 122.099 119.914 0.330 0.000 2.686 472 V HA 0.406 3.896 4.120 -1.050 0.000 0.306 472 V C -1.352 174.873 176.094 0.218 0.000 1.065 472 V CA -0.733 61.703 62.300 0.226 0.000 0.894 472 V CB 2.057 33.975 31.823 0.158 0.000 1.004 472 V HN 0.553 nan 8.190 nan 0.000 0.424 473 L N 4.375 125.725 121.223 0.212 0.000 2.264 473 L HA 0.703 4.413 4.340 -1.050 0.000 0.289 473 L C 0.122 177.144 176.870 0.254 0.000 1.044 473 L CA 0.781 55.736 54.840 0.192 0.000 0.807 473 L CB 1.316 43.419 42.059 0.074 0.000 1.192 473 L HN 0.748 nan 8.230 nan 0.000 0.425 474 T N 6.816 121.500 114.554 0.217 0.000 2.758 474 T HA 0.628 4.348 4.350 -1.050 0.000 0.285 474 T C -0.938 173.889 174.700 0.212 0.000 0.981 474 T CA -0.207 62.016 62.100 0.204 0.000 0.965 474 T CB 0.962 69.927 68.868 0.161 0.000 0.927 474 T HN 0.543 nan 8.240 nan 0.000 0.448 475 L N 3.402 124.751 121.223 0.210 0.000 2.436 475 L HA 0.716 4.426 4.340 -1.050 0.000 0.268 475 L C -0.937 176.022 176.870 0.149 0.000 0.974 475 L CA -0.685 54.275 54.840 0.199 0.000 0.826 475 L CB 1.638 43.805 42.059 0.181 0.000 1.291 475 L HN 0.807 nan 8.230 nan 0.000 0.406 476 C N 4.177 123.559 119.300 0.137 0.000 2.341 476 C HA 0.854 4.684 4.460 -1.050 0.000 0.338 476 C C -0.691 174.400 174.990 0.169 0.000 1.257 476 C CA 0.001 59.084 59.018 0.108 0.000 1.883 476 C CB -0.174 27.612 27.740 0.076 0.000 2.334 476 C HN 1.013 nan 8.230 nan 0.000 0.524 477 H N 2.497 121.584 119.070 0.028 0.000 3.086 477 H HA 0.323 4.250 4.556 -1.048 0.000 0.353 477 H C -0.104 175.260 175.328 0.060 0.000 1.134 477 H CA -0.153 55.895 56.048 -0.001 0.000 1.248 477 H CB 0.322 30.034 29.762 -0.084 0.000 1.878 477 H HN 0.887 nan 8.280 nan 0.000 0.527 478 H N 4.692 123.425 119.070 -0.562 0.000 2.655 478 H HA -0.173 3.756 4.556 -1.044 0.000 0.313 478 H C 0.117 175.367 175.328 -0.131 0.000 1.141 478 H CA 1.387 57.236 56.048 -0.331 0.000 1.138 478 H CB -1.117 28.480 29.762 -0.275 0.000 1.446 478 H HN 0.737 nan 8.280 nan 0.000 0.415 479 Q N -3.406 116.405 119.800 0.019 0.000 2.460 479 Q HA -0.224 3.486 4.340 -1.050 0.000 0.248 479 Q C -0.121 175.883 176.000 0.007 0.000 0.847 479 Q CA 1.634 57.441 55.803 0.007 0.000 1.214 479 Q CB -1.285 27.448 28.738 -0.009 0.000 1.523 479 Q HN 0.668 nan 8.270 nan 0.000 0.602 480 K N 0.273 120.688 120.400 0.026 0.000 2.316 480 K HA 0.702 4.392 4.320 -1.050 0.000 0.251 480 K C -0.019 176.571 176.600 -0.015 0.000 0.934 480 K CA -0.628 55.662 56.287 0.005 0.000 0.802 480 K CB 1.580 34.101 32.500 0.035 0.000 1.171 480 K HN -0.011 nan 8.250 nan 0.000 0.426 481 I N 2.829 123.336 120.570 -0.105 0.000 2.321 481 I HA 0.278 3.818 4.170 -1.050 0.000 0.291 481 I C -0.273 175.756 176.117 -0.147 0.000 0.998 481 I CA -0.594 60.602 61.300 -0.173 0.000 1.227 481 I CB 1.206 38.930 38.000 -0.461 0.000 1.368 481 I HN 0.315 nan 8.210 nan 0.000 0.466 482 K N 5.471 125.842 120.400 -0.048 0.000 2.259 482 K HA 0.485 4.175 4.320 -1.050 0.000 0.249 482 K C -0.886 175.661 176.600 -0.089 0.000 0.942 482 K CA -0.927 55.288 56.287 -0.120 0.000 0.816 482 K CB 1.892 34.297 32.500 -0.159 0.000 1.155 482 K HN 0.502 nan 8.250 nan 0.000 0.428 483 N N 2.366 120.941 118.700 -0.209 0.000 2.372 483 N HA 0.364 4.474 4.740 -1.050 0.000 0.291 483 N C -1.292 174.028 175.510 -0.317 0.000 1.024 483 N CA -0.346 52.654 53.050 -0.085 0.000 0.873 483 N CB 1.129 39.632 38.487 0.026 0.000 1.206 483 N HN 0.281 nan 8.380 nan 0.000 0.486 484 F N 1.102 121.069 119.950 0.029 0.000 2.427 484 F HA 0.246 4.168 4.527 -1.008 0.000 0.348 484 F C 0.774 176.604 175.800 0.050 0.000 1.125 484 F CA -0.882 57.127 58.000 0.016 0.000 0.989 484 F CB 1.436 40.414 39.000 -0.038 0.000 1.165 484 F HN 0.071 nan 8.300 nan 0.000 0.442 485 Q N 3.987 123.899 119.800 0.187 0.000 2.313 485 Q HA 0.347 4.057 4.340 -1.050 0.000 0.266 485 Q C -0.365 175.764 176.000 0.216 0.000 0.989 485 Q CA 0.090 55.997 55.803 0.172 0.000 0.890 485 Q CB 1.930 30.737 28.738 0.115 0.000 1.200 485 Q HN 0.636 nan 8.270 nan 0.000 0.396 486 I N 4.526 125.245 120.570 0.249 0.000 2.330 486 I HA 0.238 3.778 4.170 -1.050 0.000 0.286 486 I C -0.239 176.098 176.117 0.367 0.000 1.025 486 I CA -0.234 61.255 61.300 0.315 0.000 1.197 486 I CB 0.597 38.792 38.000 0.326 0.000 1.358 486 I HN 0.275 nan 8.210 nan 0.000 0.467 487 L N 8.461 129.876 121.223 0.320 0.000 2.322 487 L HA 0.580 4.290 4.340 -1.050 0.000 0.279 487 L C -2.193 174.835 176.870 0.262 0.000 1.036 487 L CA -1.803 53.189 54.840 0.253 0.000 0.807 487 L CB 1.563 43.712 42.059 0.150 0.000 1.226 487 L HN 0.303 nan 8.230 nan 0.000 0.433 488 P HA 0.277 nan 4.420 nan 0.000 0.282 488 P C -1.290 175.962 177.300 -0.080 0.000 1.259 488 P CA -0.527 62.485 63.100 -0.148 0.000 0.826 488 P CB 1.708 33.314 31.700 -0.157 0.000 1.064 489 C N -0.562 118.668 119.300 -0.118 0.000 3.086 489 C HA 0.675 4.505 4.460 -1.050 0.000 0.311 489 C C -0.583 174.397 174.990 -0.015 0.000 1.260 489 C CA -0.878 58.120 59.018 -0.034 0.000 1.426 489 C CB 1.215 28.958 27.740 0.004 0.000 1.826 489 C HN 0.692 nan 8.230 nan 0.000 0.474 490 E N 1.180 121.385 120.200 0.008 0.000 2.133 490 E HA 0.476 4.196 4.350 -1.050 0.000 0.274 490 E C -1.155 175.494 176.600 0.081 0.000 0.930 490 E CA -0.164 56.257 56.400 0.034 0.000 0.770 490 E CB 0.743 30.444 29.700 0.002 0.000 1.104 490 E HN 0.698 nan 8.360 nan 0.000 0.403 491 D N 4.821 125.330 120.400 0.181 0.000 2.414 491 D HA 0.118 4.128 4.640 -1.050 0.000 0.232 491 D C -0.730 175.658 176.300 0.147 0.000 1.070 491 D CA -0.213 53.874 54.000 0.145 0.000 0.839 491 D CB 1.224 42.091 40.800 0.111 0.000 1.079 491 D HN 0.582 nan 8.370 nan 0.000 0.521 492 D N 1.967 122.410 120.400 0.072 0.000 2.697 492 D HA -0.202 3.808 4.640 -1.050 0.000 0.238 492 D C 1.243 177.574 176.300 0.051 0.000 1.152 492 D CA 1.533 55.566 54.000 0.055 0.000 0.666 492 D CB -0.807 40.026 40.800 0.056 0.000 1.037 492 D HN 0.917 nan 8.370 nan 0.000 0.423 493 G N 0.016 108.837 108.800 0.035 0.000 2.234 493 G HA2 -0.364 2.966 3.960 -1.050 0.000 0.260 493 G HA3 -0.364 2.966 3.960 -1.050 0.000 0.260 493 G C 0.235 175.130 174.900 -0.009 0.000 0.987 493 G CA 0.835 45.943 45.100 0.013 0.000 0.625 493 G HN 0.705 nan 8.290 nan 0.000 0.532 494 Q N 0.839 120.638 119.800 -0.001 0.000 2.282 494 Q HA 0.642 4.351 4.340 -1.050 0.000 0.260 494 Q C -0.463 175.408 176.000 -0.215 0.000 0.964 494 Q CA -0.320 55.408 55.803 -0.126 0.000 0.880 494 Q CB 1.181 29.816 28.738 -0.171 0.000 1.286 494 Q HN 0.156 nan 8.270 nan 0.000 0.445 495 T N 4.175 118.524 114.554 -0.340 0.000 2.817 495 T HA 0.434 4.154 4.350 -1.050 0.000 0.293 495 T C -0.948 173.344 174.700 -0.680 0.000 0.964 495 T CA 0.035 61.905 62.100 -0.383 0.000 1.085 495 T CB 0.120 68.786 68.868 -0.335 0.000 0.921 495 T HN 0.350 nan 8.240 nan 0.000 0.502 496 F N 1.643 121.405 119.950 -0.312 0.000 2.579 496 F HA 0.707 4.600 4.527 -1.057 0.000 0.324 496 F C -0.375 175.185 175.800 -0.400 0.000 1.058 496 F CA -1.252 56.614 58.000 -0.223 0.000 0.944 496 F CB 1.462 40.403 39.000 -0.099 0.000 1.245 496 F HN 0.436 nan 8.300 nan 0.000 0.477 497 F N 0.477 120.619 119.950 0.320 0.000 2.561 497 F HA 0.673 4.577 4.527 -1.038 0.000 0.321 497 F C -0.006 175.973 175.800 0.299 0.000 1.065 497 F CA -0.752 57.422 58.000 0.290 0.000 0.934 497 F CB 2.203 41.384 39.000 0.301 0.000 1.215 497 F HN 0.301 nan 8.300 nan 0.000 0.471 498 S N 1.444 117.408 115.700 0.441 0.000 2.535 498 S HA 0.526 4.366 4.470 -1.050 0.000 0.272 498 S C -0.500 174.277 174.600 0.296 0.000 1.149 498 S CA -0.686 57.704 58.200 0.316 0.000 0.888 498 S CB 1.093 64.373 63.200 0.134 0.000 1.110 498 S HN 0.620 nan 8.310 nan 0.000 0.463 499 L N 1.838 123.234 121.223 0.288 0.000 2.728 499 L HA 0.641 4.351 4.340 -1.050 0.000 0.238 499 L C 0.333 177.309 176.870 0.177 0.000 1.143 499 L CA 0.083 55.054 54.840 0.218 0.000 0.937 499 L CB 0.062 42.217 42.059 0.161 0.000 1.225 499 L HN 0.532 nan 8.230 nan 0.000 0.507 500 D N -2.180 118.313 120.400 0.155 0.000 2.895 500 D HA 0.112 4.122 4.640 -1.050 0.000 0.350 500 D C -0.277 176.067 176.300 0.074 0.000 1.389 500 D CA -0.378 53.691 54.000 0.114 0.000 0.812 500 D CB -0.505 40.364 40.800 0.115 0.000 1.164 500 D HN 0.149 nan 8.370 nan 0.000 0.455 501 D N 0.231 120.676 120.400 0.075 0.000 2.870 501 D HA -0.158 3.852 4.640 -1.050 0.000 0.228 501 D C 1.175 177.485 176.300 0.016 0.000 1.147 501 D CA 1.396 55.424 54.000 0.046 0.000 0.757 501 D CB -1.346 39.477 40.800 0.038 0.000 1.091 501 D HN 0.737 nan 8.370 nan 0.000 0.429 502 G N -0.173 108.630 108.800 0.006 0.000 2.175 502 G HA2 -0.396 2.934 3.960 -1.050 0.000 0.244 502 G HA3 -0.396 2.934 3.960 -1.050 0.000 0.244 502 G C 0.908 175.755 174.900 -0.089 0.000 0.982 502 G CA 0.612 45.684 45.100 -0.046 0.000 0.641 502 G HN 0.424 nan 8.290 nan 0.000 0.527 503 N N 0.334 118.996 118.700 -0.063 0.000 2.188 503 N HA 0.074 4.184 4.740 -1.050 0.000 0.184 503 N C 0.676 176.087 175.510 -0.164 0.000 1.018 503 N CA 1.847 54.846 53.050 -0.084 0.000 0.858 503 N CB 0.080 38.547 38.487 -0.033 0.000 0.989 503 N HN 0.474 nan 8.380 nan 0.000 0.426 504 T N 0.548 114.977 114.554 -0.208 0.000 2.847 504 T HA 0.415 4.135 4.350 -1.050 0.000 0.291 504 T C -0.671 173.641 174.700 -0.647 0.000 0.998 504 T CA -0.734 61.084 62.100 -0.470 0.000 0.967 504 T CB 2.094 70.719 68.868 -0.405 0.000 0.954 504 T HN -0.093 nan 8.240 nan 0.000 0.441 505 K N 2.200 122.106 120.400 -0.823 0.000 2.318 505 K HA 0.759 4.449 4.320 -1.050 0.000 0.249 505 K C -1.368 174.745 176.600 -0.811 0.000 0.942 505 K CA -0.838 55.088 56.287 -0.602 0.000 0.808 505 K CB 1.873 34.163 32.500 -0.351 0.000 1.189 505 K HN 0.401 nan 8.250 nan 0.000 0.428 506 F N -0.341 119.723 119.950 0.190 0.000 2.588 506 F HA 0.128 4.071 4.527 -0.973 0.000 0.310 506 F C 1.335 177.374 175.800 0.398 0.000 1.082 506 F CA -0.882 57.249 58.000 0.219 0.000 0.929 506 F CB 1.992 41.068 39.000 0.127 0.000 1.254 506 F HN 0.584 nan 8.300 nan 0.000 0.455 507 S N -0.650 115.332 115.700 0.469 0.000 2.481 507 S HA 0.083 3.923 4.470 -1.050 0.000 0.231 507 S C -0.184 174.562 174.600 0.244 0.000 0.996 507 S CA 1.127 59.430 58.200 0.173 0.000 0.942 507 S CB -0.831 62.430 63.200 0.102 0.000 0.768 507 S HN 0.790 nan 8.310 nan 0.000 0.520 508 D N -1.508 119.093 120.400 0.336 0.000 2.738 508 D HA 0.285 4.295 4.640 -1.050 0.000 0.308 508 D C 0.330 176.631 176.300 0.001 0.000 1.311 508 D CA -0.851 53.276 54.000 0.212 0.000 0.799 508 D CB -0.062 40.817 40.800 0.133 0.000 1.332 508 D HN -0.043 nan 8.370 nan 0.000 0.441 509 L N -0.162 120.935 121.223 -0.210 0.000 2.291 509 L HA 0.044 3.754 4.340 -1.050 0.000 0.214 509 L C 1.668 178.465 176.870 -0.122 0.000 1.120 509 L CA 0.520 55.177 54.840 -0.305 0.000 0.799 509 L CB -0.487 41.280 42.059 -0.487 0.000 0.925 509 L HN 0.429 nan 8.230 nan 0.000 0.446 510 I N -0.495 120.134 120.570 0.098 0.000 2.202 510 I HA -0.247 3.293 4.170 -1.050 0.000 0.242 510 I C 2.687 178.802 176.117 -0.003 0.000 1.091 510 I CA 1.247 62.658 61.300 0.186 0.000 1.368 510 I CB -0.498 37.627 38.000 0.208 0.000 1.058 510 I HN 0.223 nan 8.210 nan 0.000 0.410 511 Q N 0.069 119.867 119.800 -0.004 0.000 2.084 511 Q HA -0.189 3.521 4.340 -1.050 0.000 0.202 511 Q C 2.453 178.263 176.000 -0.317 0.000 0.978 511 Q CA 1.533 57.333 55.803 -0.004 0.000 0.844 511 Q CB -0.791 28.059 28.738 0.187 0.000 0.898 511 Q HN 0.533 nan 8.270 nan 0.000 0.426 512 L N 0.114 120.937 121.223 -0.666 0.000 2.012 512 L HA -0.180 3.530 4.340 -1.050 0.000 0.210 512 L C 2.223 178.670 176.870 -0.704 0.000 1.073 512 L CA 1.106 55.130 54.840 -1.359 0.000 0.748 512 L CB -0.213 41.295 42.059 -0.918 0.000 0.891 512 L HN -0.013 nan 8.230 nan 0.000 0.431 513 V N -0.001 119.567 119.914 -0.577 0.000 2.358 513 V HA -0.270 3.220 4.120 -1.050 0.000 0.246 513 V C 2.167 178.046 176.094 -0.358 0.000 1.047 513 V CA 1.946 63.892 62.300 -0.590 0.000 1.035 513 V CB -0.725 30.471 31.823 -1.045 0.000 0.658 513 V HN 0.488 nan 8.190 nan 0.000 0.452 514 D N -0.504 119.763 120.400 -0.221 0.000 2.149 514 D HA -0.197 3.813 4.640 -1.050 0.000 0.198 514 D C 1.834 178.067 176.300 -0.113 0.000 0.990 514 D CA 1.353 55.290 54.000 -0.106 0.000 0.839 514 D CB -0.238 40.551 40.800 -0.018 0.000 0.948 514 D HN 0.483 nan 8.370 nan 0.000 0.460 515 F N -0.097 119.666 119.950 -0.312 0.000 2.128 515 F HA -0.176 3.699 4.527 -1.086 0.000 0.295 515 F C 1.766 177.334 175.800 -0.385 0.000 1.100 515 F CA 1.136 58.941 58.000 -0.324 0.000 1.260 515 F CB -0.266 38.542 39.000 -0.320 0.000 1.009 515 F HN -0.089 nan 8.300 nan 0.000 0.476 516 Y N 0.433 120.627 120.300 -0.177 0.000 2.583 516 Y HA -0.001 3.840 4.550 -1.182 0.000 0.293 516 Y C 2.240 177.913 175.900 -0.378 0.000 1.157 516 Y CA 0.613 58.536 58.100 -0.296 0.000 1.315 516 Y CB -0.828 37.453 38.460 -0.297 0.000 1.021 516 Y HN 0.218 nan 8.280 nan 0.000 0.536 517 Q N -0.495 119.156 119.800 -0.249 0.000 2.297 517 Q HA -0.039 3.671 4.340 -1.050 0.000 0.204 517 Q C 1.428 177.302 176.000 -0.210 0.000 0.962 517 Q CA 0.988 56.654 55.803 -0.228 0.000 0.879 517 Q CB 0.098 28.732 28.738 -0.174 0.000 0.947 517 Q HN 0.517 nan 8.270 nan 0.000 0.462 518 L N -0.660 120.393 121.223 -0.283 0.000 2.672 518 L HA 0.203 3.913 4.340 -1.050 0.000 0.236 518 L C 0.002 176.657 176.870 -0.359 0.000 1.092 518 L CA -0.016 54.651 54.840 -0.287 0.000 0.887 518 L CB 0.450 42.339 42.059 -0.283 0.000 1.168 518 L HN 0.045 nan 8.230 nan 0.000 0.502 519 N N 0.073 118.481 118.700 -0.487 0.000 2.260 519 N HA 0.142 4.252 4.740 -1.050 0.000 0.293 519 N C -0.029 175.367 175.510 -0.191 0.000 1.058 519 N CA -0.320 52.461 53.050 -0.448 0.000 0.824 519 N CB 2.828 40.779 38.487 -0.893 0.000 1.551 519 N HN -0.098 nan 8.380 nan 0.000 0.475 520 K N 1.823 122.165 120.400 -0.096 0.000 2.057 520 K HA -0.053 3.637 4.320 -1.050 0.000 0.206 520 K C 1.219 177.875 176.600 0.094 0.000 1.050 520 K CA 1.552 57.819 56.287 -0.034 0.000 0.935 520 K CB -0.363 32.093 32.500 -0.074 0.000 0.715 520 K HN 0.807 nan 8.250 nan 0.000 0.439 521 G N 0.188 109.070 108.800 0.138 0.000 2.652 521 G HA2 -0.404 2.926 3.960 -1.050 0.000 0.318 521 G HA3 -0.404 2.926 3.960 -1.050 0.000 0.318 521 G C 0.818 175.777 174.900 0.099 0.000 1.295 521 G CA 1.390 46.630 45.100 0.232 0.000 0.999 521 G HN 0.615 nan 8.290 nan 0.000 0.548 522 V N -0.389 119.573 119.914 0.080 0.000 3.380 522 V HA 0.440 3.930 4.120 -1.050 0.000 0.268 522 V C 1.668 177.705 176.094 -0.095 0.000 1.168 522 V CA 1.346 63.649 62.300 0.005 0.000 1.156 522 V CB -0.859 30.990 31.823 0.044 0.000 0.785 522 V HN 0.580 nan 8.190 nan 0.000 0.487 523 L N 1.151 122.218 121.223 -0.260 0.000 2.464 523 L HA 0.256 3.966 4.340 -1.050 0.000 0.264 523 L C -0.582 176.153 176.870 -0.225 0.000 1.199 523 L CA -1.313 53.285 54.840 -0.404 0.000 0.818 523 L CB 0.086 41.784 42.059 -0.601 0.000 1.102 523 L HN 0.058 nan 8.230 nan 0.000 0.473 524 P HA -0.050 nan 4.420 nan 0.000 0.223 524 P C -0.020 176.924 177.300 -0.593 0.000 1.151 524 P CA 0.599 63.480 63.100 -0.364 0.000 0.787 524 P CB 0.028 31.510 31.700 -0.364 0.000 0.788 525 C N -3.539 115.503 119.300 -0.430 0.000 3.275 525 C HA 0.506 4.336 4.460 -1.050 0.000 0.340 525 C C -0.488 174.370 174.990 -0.221 0.000 1.366 525 C CA -1.543 57.279 59.018 -0.327 0.000 1.227 525 C CB 1.167 28.717 27.740 -0.317 0.000 1.512 525 C HN -0.100 nan 8.230 nan 0.000 0.461 526 K N 0.768 121.073 120.400 -0.160 0.000 2.219 526 K HA 0.495 4.185 4.320 -1.050 0.000 0.258 526 K C -0.372 176.113 176.600 -0.191 0.000 1.008 526 K CA -0.173 56.015 56.287 -0.165 0.000 0.928 526 K CB 0.386 32.801 32.500 -0.142 0.000 0.983 526 K HN 0.570 nan 8.250 nan 0.000 0.484 527 L N 2.416 123.463 121.223 -0.293 0.000 2.367 527 L HA 0.086 3.796 4.340 -1.050 0.000 0.275 527 L C 1.286 178.033 176.870 -0.206 0.000 1.129 527 L CA 0.276 54.850 54.840 -0.443 0.000 0.839 527 L CB 0.595 42.038 42.059 -1.027 0.000 1.133 527 L HN 0.749 nan 8.230 nan 0.000 0.453 528 K N 0.917 121.325 120.400 0.012 0.000 2.431 528 K HA 0.227 3.917 4.320 -1.050 0.000 0.213 528 K C -0.012 176.531 176.600 -0.094 0.000 1.258 528 K CA -0.189 56.052 56.287 -0.076 0.000 0.845 528 K CB 0.722 33.164 32.500 -0.098 0.000 1.498 528 K HN 0.511 nan 8.250 nan 0.000 0.451 529 H N 0.892 120.156 119.070 0.323 0.000 2.589 529 H HA 0.160 4.093 4.556 -1.039 0.000 0.351 529 H C -0.832 174.524 175.328 0.046 0.000 1.074 529 H CA -0.714 55.438 56.048 0.174 0.000 1.203 529 H CB 1.251 31.036 29.762 0.038 0.000 1.558 529 H HN 0.389 nan 8.280 nan 0.000 0.522 530 H N 0.691 119.751 119.070 -0.017 0.000 2.562 530 H HA 0.193 4.109 4.556 -1.067 0.000 0.352 530 H C -0.265 174.982 175.328 -0.134 0.000 1.125 530 H CA -0.474 55.287 56.048 -0.478 0.000 1.379 530 H CB 0.402 29.980 29.762 -0.307 0.000 1.464 530 H HN 0.367 nan 8.280 nan 0.000 0.563 531 C N 3.871 123.112 119.300 -0.098 0.000 2.644 531 C HA 0.132 3.962 4.460 -1.050 0.000 0.417 531 C C 1.083 176.245 174.990 0.287 0.000 1.304 531 C CA -0.730 58.306 59.018 0.030 0.000 2.035 531 C CB -0.755 26.967 27.740 -0.031 0.000 2.673 531 C HN 0.576 nan 8.230 nan 0.000 0.602 532 I N 3.163 123.826 120.570 0.154 0.000 2.474 532 I HA 0.202 3.742 4.170 -1.050 0.000 0.287 532 I C 1.001 177.168 176.117 0.084 0.000 1.048 532 I CA 0.099 61.479 61.300 0.134 0.000 1.383 532 I CB 0.076 38.092 38.000 0.027 0.000 1.412 532 I HN 0.696 nan 8.210 nan 0.000 0.531 533 R N 3.516 123.894 120.500 -0.204 0.000 2.698 533 R HA 0.282 3.992 4.340 -1.050 0.000 0.266 533 R C -0.697 175.514 176.300 -0.149 0.000 1.026 533 R CA -0.178 55.658 56.100 -0.439 0.000 1.102 533 R CB 0.420 30.414 30.300 -0.509 0.000 0.978 533 R HN 0.348 nan 8.270 nan 0.000 0.436 534 V N 2.352 122.216 119.914 -0.084 0.000 2.555 534 V HA 0.382 3.872 4.120 -1.050 0.000 0.302 534 V C 0.526 176.593 176.094 -0.045 0.000 1.038 534 V CA -0.757 61.522 62.300 -0.034 0.000 0.887 534 V CB 1.654 33.486 31.823 0.015 0.000 0.991 534 V HN 1.003 nan 8.190 nan 0.000 0.434 535 A N 0.000 122.795 122.820 -0.042 0.000 2.254 535 A HA 0.000 3.690 4.320 -1.050 0.000 0.244 535 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 535 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486