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 3csy_1_J DATA FIRST_RESID 502 DATA SEQUENCE EAIVNAQPKc NPNLHYWTTQ DEGAAIGLAW IPYFGPAAEG IYTEGLMHNQ DATA SEQUENCE DGLIcGLRQL ANETTQALQL FLRATTELRT FSILNRKAID FLLQRWGG 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 502 E HA 0.000 nan 4.350 nan 0.000 0.291 502 E C 0.000 176.599 176.600 -0.002 0.000 1.382 502 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 502 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 503 A N 0.174 122.993 122.820 -0.002 0.000 2.295 503 A HA 0.809 5.129 4.320 0.000 0.000 0.318 503 A C 0.568 178.150 177.584 -0.004 0.000 1.134 503 A CA -0.027 52.008 52.037 -0.004 0.000 0.827 503 A CB -0.357 18.640 19.000 -0.004 0.000 1.136 503 A HN 1.392 nan 8.150 nan 0.000 0.493 504 I N -0.868 119.698 120.570 -0.006 0.000 2.886 504 I HA 0.629 4.799 4.170 0.000 0.000 0.299 504 I C -0.744 175.370 176.117 -0.004 0.000 1.044 504 I CA -0.779 60.518 61.300 -0.005 0.000 1.310 504 I CB 1.094 39.089 38.000 -0.008 0.000 1.441 504 I HN 0.175 nan 8.210 nan 0.000 0.578 505 V N 3.137 123.050 119.914 -0.003 0.000 2.445 505 V HA 0.207 4.327 4.120 0.000 0.000 0.283 505 V C 0.001 176.095 176.094 -0.001 0.000 1.014 505 V CA -0.688 61.611 62.300 -0.002 0.000 0.852 505 V CB 0.896 32.719 31.823 -0.001 0.000 1.021 505 V HN 0.829 nan 8.190 nan 0.000 0.435 506 N N 3.431 122.130 118.700 -0.001 0.000 2.365 506 N HA 0.051 4.791 4.740 0.000 0.000 0.265 506 N C 0.536 176.046 175.510 0.001 0.000 1.288 506 N CA 0.926 53.975 53.050 -0.000 0.000 0.869 506 N CB 1.571 40.058 38.487 0.001 0.000 1.071 506 N HN 0.870 nan 8.380 nan 0.000 0.480 507 A N 3.939 126.760 122.820 0.001 0.000 2.610 507 A HA 0.128 4.448 4.320 0.000 0.000 0.291 507 A C 0.139 177.724 177.584 0.003 0.000 1.116 507 A CA -0.381 51.658 52.037 0.002 0.000 0.963 507 A CB 0.292 19.293 19.000 0.002 0.000 1.220 507 A HN 0.608 nan 8.150 nan 0.000 0.530 508 Q N 0.077 119.879 119.800 0.004 0.000 2.312 508 Q HA 0.283 4.623 4.340 0.000 0.000 0.236 508 Q C -1.617 174.386 176.000 0.005 0.000 0.965 508 Q CA -1.837 53.969 55.803 0.005 0.000 0.894 508 Q CB 0.256 28.997 28.738 0.005 0.000 1.225 508 Q HN 0.105 nan 8.270 nan 0.000 0.478 509 P HA -0.048 nan 4.420 nan 0.000 0.220 509 P C -0.430 176.874 177.300 0.007 0.000 1.148 509 P CA 1.442 64.545 63.100 0.006 0.000 0.803 509 P CB 0.458 32.161 31.700 0.006 0.000 0.782 510 K N -2.913 117.492 120.400 0.008 0.000 2.548 510 K HA 0.578 4.898 4.320 0.000 0.000 0.282 510 K C -1.745 174.861 176.600 0.011 0.000 1.006 510 K CA -0.803 55.489 56.287 0.010 0.000 0.892 510 K CB 2.241 34.748 32.500 0.010 0.000 1.499 510 K HN -0.181 nan 8.250 nan 0.000 0.433 511 c N 1.485 120.093 118.600 0.013 0.000 2.789 511 c HA 0.394 4.964 4.570 0.000 0.000 0.367 511 c C -1.398 172.703 174.090 0.019 0.000 1.062 511 c CA -0.794 55.544 56.329 0.014 0.000 1.297 511 c CB -0.076 42.441 42.510 0.012 0.000 1.794 511 c HN 0.722 nan 8.230 nan 0.000 0.474 512 N N 6.808 125.521 118.700 0.022 0.000 2.508 512 N HA 0.183 4.923 4.740 0.000 0.000 0.253 512 N C -1.344 174.185 175.510 0.032 0.000 1.145 512 N CA -0.611 52.455 53.050 0.027 0.000 0.973 512 N CB 1.535 40.038 38.487 0.028 0.000 1.305 512 N HN 0.671 nan 8.380 nan 0.000 0.506 513 P HA -0.077 nan 4.420 nan 0.000 0.228 513 P C -0.012 177.312 177.300 0.040 0.000 1.151 513 P CA 0.758 63.880 63.100 0.037 0.000 0.770 513 P CB 0.442 32.169 31.700 0.044 0.000 0.786 514 N N 0.539 119.262 118.700 0.039 0.000 2.493 514 N HA 0.226 4.966 4.740 0.000 0.000 0.275 514 N C -0.288 175.237 175.510 0.025 0.000 1.186 514 N CA -0.297 52.761 53.050 0.014 0.000 0.978 514 N CB 0.822 39.318 38.487 0.016 0.000 1.184 514 N HN -0.041 nan 8.380 nan 0.000 0.487 515 L N 2.483 123.712 121.223 0.011 0.000 2.457 515 L HA 0.184 4.524 4.340 0.000 0.000 0.252 515 L C -0.572 176.384 176.870 0.144 0.000 1.132 515 L CA -0.463 54.417 54.840 0.067 0.000 0.938 515 L CB -0.166 41.906 42.059 0.021 0.000 1.246 515 L HN 0.489 nan 8.230 nan 0.000 0.476 516 H N 4.090 123.202 119.070 0.069 0.000 3.086 516 H HA 0.180 4.736 4.556 0.000 0.000 0.265 516 H C -1.206 174.197 175.328 0.125 0.000 1.092 516 H CA 0.411 56.495 56.048 0.059 0.000 1.487 516 H CB 0.159 29.934 29.762 0.021 0.000 1.514 516 H HN 0.636 nan 8.280 nan 0.000 0.497 517 Y N 4.406 124.752 120.300 0.076 0.000 2.549 517 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 517 Y C -0.952 175.024 175.900 0.126 0.000 1.053 517 Y CA -1.502 56.611 58.100 0.023 0.000 1.105 517 Y CB 1.137 39.529 38.460 -0.114 0.000 1.258 517 Y HN 0.343 nan 8.280 nan 0.000 0.478 518 W N 1.484 122.849 121.300 0.108 0.000 2.761 518 W HA 0.759 5.419 4.660 0.000 0.000 0.340 518 W C -1.772 174.856 176.519 0.181 0.000 1.072 518 W CA -1.122 56.247 57.345 0.040 0.000 1.215 518 W CB 1.539 30.959 29.460 -0.067 0.000 1.420 518 W HN 0.896 nan 8.180 nan 0.000 0.519 519 T N 0.529 115.321 114.554 0.398 0.000 2.786 519 T HA 0.281 4.631 4.350 0.000 0.000 0.316 519 T C -0.885 174.043 174.700 0.379 0.000 1.503 519 T CA -0.376 61.903 62.100 0.298 0.000 1.019 519 T CB 1.068 70.037 68.868 0.168 0.000 1.415 519 T HN 0.560 nan 8.240 nan 0.000 0.496 520 T N 1.060 115.782 114.554 0.280 0.000 2.743 520 T HA 0.659 5.009 4.350 0.000 0.000 0.290 520 T C -0.071 174.689 174.700 0.100 0.000 0.908 520 T CA 0.339 62.546 62.100 0.178 0.000 1.092 520 T CB -0.065 68.881 68.868 0.130 0.000 0.882 520 T HN 1.311 nan 8.240 nan 0.000 0.531 521 Q N -0.055 119.790 119.800 0.075 0.000 3.277 521 Q HA 0.451 4.791 4.340 0.000 0.000 0.166 521 Q C -0.660 175.371 176.000 0.053 0.000 0.995 521 Q CA -0.378 55.453 55.803 0.048 0.000 1.203 521 Q CB -1.003 27.767 28.738 0.054 0.000 1.880 521 Q HN 1.248 nan 8.270 nan 0.000 0.587 522 D N 0.528 120.949 120.400 0.035 0.000 2.896 522 D HA 0.406 5.046 4.640 0.000 0.000 0.240 522 D C 0.527 176.854 176.300 0.045 0.000 1.193 522 D CA 0.416 54.440 54.000 0.040 0.000 0.983 522 D CB 0.092 40.909 40.800 0.029 0.000 1.074 522 D HN 0.680 nan 8.370 nan 0.000 0.496 523 E N -0.304 119.924 120.200 0.047 0.000 2.482 523 E HA 0.075 4.425 4.350 0.000 0.000 0.200 523 E C 1.732 178.356 176.600 0.040 0.000 1.147 523 E CA 0.221 56.647 56.400 0.043 0.000 0.912 523 E CB 0.007 29.732 29.700 0.042 0.000 0.938 523 E HN 0.531 nan 8.360 nan 0.000 0.519 524 G N -0.424 108.401 108.800 0.041 0.000 3.814 524 G HA2 0.273 4.233 3.960 0.000 0.000 0.293 524 G HA3 0.273 4.233 3.960 0.000 0.000 0.293 524 G C 0.617 175.549 174.900 0.053 0.000 1.243 524 G CA 0.118 45.242 45.100 0.041 0.000 1.053 524 G HN 0.198 nan 8.290 nan 0.000 0.562 525 A N -0.119 122.741 122.820 0.067 0.000 2.387 525 A HA 0.644 4.964 4.320 0.000 0.000 0.234 525 A C 1.755 179.430 177.584 0.153 0.000 1.253 525 A CA 0.610 52.705 52.037 0.097 0.000 0.894 525 A CB 0.281 19.335 19.000 0.090 0.000 0.963 525 A HN 0.566 nan 8.150 nan 0.000 0.508 526 A N 0.897 123.784 122.820 0.112 0.000 2.579 526 A HA 0.569 4.889 4.320 0.000 0.000 0.273 526 A C 0.442 178.101 177.584 0.125 0.000 1.363 526 A CA -0.099 52.000 52.037 0.102 0.000 0.953 526 A CB -1.049 17.968 19.000 0.028 0.000 1.034 526 A HN 0.807 nan 8.150 nan 0.000 0.536 527 I N -6.857 113.817 120.570 0.172 0.000 3.006 527 I HA 0.768 4.938 4.170 0.000 0.000 0.306 527 I C 0.682 176.875 176.117 0.127 0.000 1.250 527 I CA -0.538 60.843 61.300 0.135 0.000 0.996 527 I CB 1.364 39.406 38.000 0.070 0.000 1.261 527 I HN 0.521 nan 8.210 nan 0.000 0.442 528 G N 3.509 112.359 108.800 0.083 0.000 2.574 528 G HA2 -0.268 3.692 3.960 0.000 0.000 0.301 528 G HA3 -0.268 3.692 3.960 0.000 0.000 0.301 528 G C 0.119 174.994 174.900 -0.040 0.000 1.166 528 G CA 0.616 45.717 45.100 0.001 0.000 0.971 528 G HN 0.823 nan 8.290 nan 0.000 0.542 529 L N 1.001 122.104 121.223 -0.200 0.000 3.267 529 L HA 0.568 4.908 4.340 0.000 0.000 0.289 529 L C 2.359 179.002 176.870 -0.379 0.000 1.260 529 L CA 0.577 55.136 54.840 -0.467 0.000 1.034 529 L CB 0.567 42.231 42.059 -0.657 0.000 1.413 529 L HN 0.725 nan 8.230 nan 0.000 0.594 530 A N 1.129 123.877 122.820 -0.121 0.000 2.131 530 A HA -0.158 4.162 4.320 0.000 0.000 0.220 530 A C 1.892 179.507 177.584 0.050 0.000 1.158 530 A CA 1.416 53.452 52.037 -0.001 0.000 0.665 530 A CB -0.532 18.512 19.000 0.074 0.000 0.795 530 A HN 0.793 nan 8.150 nan 0.000 0.460 531 W N -0.857 120.475 121.300 0.053 0.000 2.812 531 W HA 0.331 4.991 4.660 0.000 0.000 0.263 531 W C -0.001 176.566 176.519 0.081 0.000 1.284 531 W CA -0.451 56.925 57.345 0.051 0.000 1.430 531 W CB -0.728 28.752 29.460 0.034 0.000 1.088 531 W HN 0.062 nan 8.180 nan 0.000 0.623 532 I N 4.243 124.482 120.570 -0.551 0.000 2.494 532 I HA 0.010 4.180 4.170 0.000 0.000 0.289 532 I C -1.155 174.943 176.117 -0.032 0.000 1.106 532 I CA -1.484 59.601 61.300 -0.358 0.000 1.369 532 I CB 0.277 38.042 38.000 -0.392 0.000 1.410 532 I HN -0.415 nan 8.210 nan 0.000 0.523 533 P HA -0.256 nan 4.420 nan 0.000 0.216 533 P C 1.459 178.751 177.300 -0.014 0.000 1.154 533 P CA 1.538 64.654 63.100 0.028 0.000 0.865 533 P CB 0.028 31.755 31.700 0.045 0.000 0.789 534 Y N -0.234 119.969 120.300 -0.162 0.000 2.014 534 Y HA -0.181 4.369 4.550 0.000 0.000 0.270 534 Y C 1.208 176.907 175.900 -0.335 0.000 1.145 534 Y CA 1.249 59.164 58.100 -0.308 0.000 1.106 534 Y CB -1.196 36.960 38.460 -0.508 0.000 0.968 534 Y HN -0.236 nan 8.280 nan 0.000 0.484 535 F N -0.014 119.933 119.950 -0.006 0.000 2.456 535 F HA 0.358 4.885 4.527 0.000 0.000 0.306 535 F C 1.197 176.915 175.800 -0.138 0.000 1.278 535 F CA 0.935 58.866 58.000 -0.115 0.000 1.264 535 F CB -0.474 38.481 39.000 -0.074 0.000 1.253 535 F HN 0.451 nan 8.300 nan 0.000 0.554 536 G N -0.268 108.585 108.800 0.089 0.000 2.422 536 G HA2 0.063 4.023 3.960 0.000 0.000 0.607 536 G HA3 0.063 4.023 3.960 0.000 0.000 0.607 536 G C -2.939 171.955 174.900 -0.010 0.000 1.270 536 G CA -1.098 44.017 45.100 0.025 0.000 0.992 536 G HN 0.591 nan 8.290 nan 0.000 0.499 537 P HA 0.575 nan 4.420 nan 0.000 0.272 537 P C 0.459 177.733 177.300 -0.044 0.000 1.230 537 P CA 0.569 63.653 63.100 -0.026 0.000 0.788 537 P CB 0.837 32.518 31.700 -0.031 0.000 0.949 538 A N 1.187 123.982 122.820 -0.043 0.000 2.388 538 A HA 0.535 4.855 4.320 0.000 0.000 0.280 538 A C 1.672 179.229 177.584 -0.045 0.000 1.377 538 A CA 0.203 52.212 52.037 -0.047 0.000 0.863 538 A CB -0.638 18.339 19.000 -0.039 0.000 1.416 538 A HN 0.514 nan 8.150 nan 0.000 0.517 539 A N -0.847 121.954 122.820 -0.031 0.000 2.070 539 A HA -0.035 4.285 4.320 0.000 0.000 0.220 539 A C 1.270 178.856 177.584 0.002 0.000 1.159 539 A CA 1.771 53.794 52.037 -0.022 0.000 0.656 539 A CB -0.376 18.627 19.000 0.004 0.000 0.800 539 A HN 0.733 nan 8.150 nan 0.000 0.453 540 E N -0.811 119.413 120.200 0.040 0.000 2.569 540 E HA 0.238 4.588 4.350 0.000 0.000 0.205 540 E C 0.790 177.468 176.600 0.129 0.000 1.006 540 E CA 0.596 57.089 56.400 0.155 0.000 0.985 540 E CB -0.247 29.507 29.700 0.091 0.000 1.060 540 E HN 0.342 nan 8.360 nan 0.000 0.460 541 G N 1.537 110.348 108.800 0.017 0.000 3.274 541 G HA2 0.140 4.100 3.960 0.000 0.000 0.250 541 G HA3 0.140 4.100 3.960 0.000 0.000 0.250 541 G C 1.324 176.197 174.900 -0.045 0.000 1.024 541 G CA -0.085 45.026 45.100 0.017 0.000 0.840 541 G HN 0.295 nan 8.290 nan 0.000 0.522 542 I N -2.630 117.807 120.570 -0.222 0.000 2.761 542 I HA 0.284 4.454 4.170 0.000 0.000 0.261 542 I C 0.595 176.567 176.117 -0.241 0.000 1.198 542 I CA -0.237 60.895 61.300 -0.280 0.000 1.482 542 I CB -0.337 37.418 38.000 -0.408 0.000 1.100 542 I HN -0.062 nan 8.210 nan 0.000 0.445 543 Y N 1.699 122.051 120.300 0.086 0.000 2.299 543 Y HA 0.444 4.994 4.550 0.000 0.000 0.335 543 Y C 0.819 176.780 175.900 0.103 0.000 1.287 543 Y CA -0.257 57.927 58.100 0.140 0.000 1.424 543 Y CB 0.564 39.134 38.460 0.183 0.000 1.326 543 Y HN -0.104 nan 8.280 nan 0.000 0.567 544 T N 0.653 115.377 114.554 0.283 0.000 2.900 544 T HA 0.459 4.809 4.350 0.000 0.000 0.295 544 T C -0.873 173.861 174.700 0.058 0.000 1.044 544 T CA -0.781 61.402 62.100 0.139 0.000 0.995 544 T CB 1.003 69.927 68.868 0.093 0.000 1.072 544 T HN 0.578 nan 8.240 nan 0.000 0.473 545 E N 0.635 120.816 120.200 -0.033 0.000 2.292 545 E HA 0.808 5.158 4.350 0.000 0.000 0.258 545 E C 0.194 176.514 176.600 -0.467 0.000 1.115 545 E CA -0.048 56.238 56.400 -0.189 0.000 0.929 545 E CB 1.406 31.079 29.700 -0.045 0.000 1.161 545 E HN 0.968 nan 8.360 nan 0.000 0.453 546 G N -0.343 107.958 108.800 -0.832 0.000 2.519 546 G HA2 0.438 4.398 3.960 0.000 0.000 0.292 546 G HA3 0.438 4.398 3.960 0.000 0.000 0.292 546 G C -2.164 172.343 174.900 -0.656 0.000 1.507 546 G CA -0.790 43.854 45.100 -0.761 0.000 0.806 546 G HN 0.326 nan 8.290 nan 0.000 0.523 547 L N 0.877 121.948 121.223 -0.252 0.000 2.341 547 L HA 0.845 5.185 4.340 0.000 0.000 0.278 547 L C -0.163 176.682 176.870 -0.041 0.000 1.005 547 L CA -0.753 53.949 54.840 -0.230 0.000 0.818 547 L CB 1.697 43.527 42.059 -0.382 0.000 1.259 547 L HN 0.575 nan 8.230 nan 0.000 0.418 548 M N 4.800 124.385 119.600 -0.024 0.000 2.227 548 M HA 0.392 4.872 4.480 0.000 0.000 0.335 548 M C -0.759 175.458 176.300 -0.138 0.000 1.053 548 M CA -0.584 54.683 55.300 -0.055 0.000 0.973 548 M CB 1.222 33.782 32.600 -0.067 0.000 1.623 548 M HN 0.569 nan 8.290 nan 0.000 0.434 549 H N 1.389 120.469 119.070 0.016 0.000 2.508 549 H HA 0.109 4.665 4.556 0.000 0.000 0.358 549 H C -0.070 175.260 175.328 0.004 0.000 1.212 549 H CA -0.170 55.886 56.048 0.014 0.000 1.356 549 H CB 0.861 30.630 29.762 0.011 0.000 1.525 549 H HN 0.501 nan 8.280 nan 0.000 0.578 550 N N 1.784 120.567 118.700 0.139 0.000 3.210 550 N HA -0.092 4.648 4.740 0.000 0.000 0.314 550 N C -0.217 175.326 175.510 0.056 0.000 1.291 550 N CA 0.039 53.130 53.050 0.069 0.000 1.202 550 N CB -0.310 38.210 38.487 0.054 0.000 1.475 550 N HN 0.443 nan 8.380 nan 0.000 0.554 551 Q N 1.709 121.543 119.800 0.056 0.000 2.262 551 Q HA 0.047 4.387 4.340 0.000 0.000 0.272 551 Q C -0.440 175.568 176.000 0.015 0.000 1.076 551 Q CA 0.036 55.858 55.803 0.031 0.000 0.905 551 Q CB 0.229 28.984 28.738 0.028 0.000 1.182 551 Q HN 0.473 nan 8.270 nan 0.000 0.390 552 D N 2.136 122.542 120.400 0.009 0.000 3.565 552 D HA -0.246 4.394 4.640 0.000 0.000 0.257 552 D C 0.684 176.987 176.300 0.006 0.000 1.938 552 D CA 1.557 55.560 54.000 0.005 0.000 1.130 552 D CB -0.788 40.012 40.800 0.000 0.000 0.859 552 D HN 0.731 nan 8.370 nan 0.000 1.039 553 G N -0.988 107.812 108.800 0.001 0.000 2.848 553 G HA2 0.059 4.019 3.960 0.000 0.000 0.208 553 G HA3 0.059 4.019 3.960 0.000 0.000 0.208 553 G C 1.312 176.211 174.900 -0.003 0.000 1.152 553 G CA 0.652 45.752 45.100 0.001 0.000 0.789 553 G HN 0.360 nan 8.290 nan 0.000 0.531 554 L N 0.911 122.131 121.223 -0.005 0.000 1.997 554 L HA -0.226 4.114 4.340 0.000 0.000 0.227 554 L C 2.618 179.477 176.870 -0.018 0.000 1.087 554 L CA 1.955 56.787 54.840 -0.014 0.000 0.797 554 L CB -0.549 41.501 42.059 -0.016 0.000 0.902 554 L HN 0.287 nan 8.230 nan 0.000 0.441 555 I N -1.980 118.583 120.570 -0.011 0.000 2.286 555 I HA -0.320 3.850 4.170 0.000 0.000 0.245 555 I C 2.526 178.637 176.117 -0.009 0.000 1.104 555 I CA 1.204 62.495 61.300 -0.014 0.000 1.397 555 I CB -0.352 37.645 38.000 -0.004 0.000 1.072 555 I HN 0.412 nan 8.210 nan 0.000 0.417 556 c N 0.857 119.456 118.600 -0.001 0.000 2.413 556 c HA -0.131 4.439 4.570 0.000 0.000 0.276 556 c C 3.001 177.088 174.090 -0.005 0.000 1.236 556 c CA 1.082 57.411 56.329 -0.000 0.000 1.735 556 c CB -1.753 40.759 42.510 0.004 0.000 2.031 556 c HN 0.687 nan 8.230 nan 0.000 0.474 557 G N 0.677 109.472 108.800 -0.008 0.000 2.599 557 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 557 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 557 G C 1.492 176.382 174.900 -0.017 0.000 1.193 557 G CA 1.284 46.377 45.100 -0.012 0.000 0.778 557 G HN 0.537 nan 8.290 nan 0.000 0.589 558 L N -0.434 120.775 121.223 -0.024 0.000 1.956 558 L HA -0.147 4.193 4.340 0.000 0.000 0.216 558 L C 3.004 179.859 176.870 -0.025 0.000 1.073 558 L CA 1.864 56.684 54.840 -0.032 0.000 0.762 558 L CB -0.501 41.532 42.059 -0.045 0.000 0.889 558 L HN 0.189 nan 8.230 nan 0.000 0.433 559 R N -0.400 120.089 120.500 -0.019 0.000 2.154 559 R HA -0.278 4.062 4.340 0.000 0.000 0.248 559 R C 2.330 178.624 176.300 -0.009 0.000 1.155 559 R CA 1.876 57.969 56.100 -0.011 0.000 0.979 559 R CB -0.126 30.172 30.300 -0.004 0.000 0.869 559 R HN 0.285 nan 8.270 nan 0.000 0.452 560 Q N 0.219 120.013 119.800 -0.009 0.000 2.123 560 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 560 Q C 1.797 177.791 176.000 -0.010 0.000 0.966 560 Q CA 1.356 57.154 55.803 -0.007 0.000 0.845 560 Q CB -0.269 28.465 28.738 -0.006 0.000 0.907 560 Q HN 0.358 nan 8.270 nan 0.000 0.439 561 L N 0.327 121.541 121.223 -0.015 0.000 1.961 561 L HA -0.038 4.302 4.340 0.000 0.000 0.210 561 L C 2.205 179.063 176.870 -0.019 0.000 1.072 561 L CA 2.278 57.107 54.840 -0.019 0.000 0.749 561 L CB -1.246 40.798 42.059 -0.025 0.000 0.889 561 L HN 0.263 nan 8.230 nan 0.000 0.432 562 A N -0.418 122.388 122.820 -0.023 0.000 2.001 562 A HA -0.396 3.924 4.320 0.000 0.000 0.224 562 A C 2.260 179.837 177.584 -0.012 0.000 1.203 562 A CA 2.595 54.620 52.037 -0.021 0.000 0.667 562 A CB -1.338 17.650 19.000 -0.021 0.000 0.823 562 A HN 0.777 nan 8.150 nan 0.000 0.473 563 N N -1.050 117.645 118.700 -0.009 0.000 2.083 563 N HA -0.151 4.589 4.740 0.000 0.000 0.190 563 N C 1.798 177.306 175.510 -0.004 0.000 1.047 563 N CA 1.355 54.403 53.050 -0.004 0.000 0.845 563 N CB -0.233 38.253 38.487 -0.002 0.000 1.025 563 N HN 0.628 nan 8.380 nan 0.000 0.428 564 E N -0.327 119.870 120.200 -0.005 0.000 2.130 564 E HA -0.204 4.146 4.350 0.000 0.000 0.196 564 E C 1.942 178.539 176.600 -0.005 0.000 0.998 564 E CA 1.830 58.227 56.400 -0.004 0.000 0.806 564 E CB -0.130 29.566 29.700 -0.006 0.000 0.738 564 E HN 0.626 nan 8.360 nan 0.000 0.459 565 T N -1.829 112.719 114.554 -0.010 0.000 2.857 565 T HA -0.117 4.233 4.350 0.000 0.000 0.266 565 T C 2.015 176.711 174.700 -0.005 0.000 1.048 565 T CA 1.584 63.676 62.100 -0.013 0.000 1.139 565 T CB -0.563 68.290 68.868 -0.025 0.000 0.874 565 T HN -0.039 nan 8.240 nan 0.000 0.455 566 T N 1.874 116.427 114.554 -0.002 0.000 2.653 566 T HA -0.297 4.053 4.350 0.000 0.000 0.267 566 T C 1.888 176.597 174.700 0.014 0.000 1.037 566 T CA 2.141 64.245 62.100 0.006 0.000 1.159 566 T CB -0.623 68.249 68.868 0.006 0.000 0.859 566 T HN 0.614 nan 8.240 nan 0.000 0.449 567 Q N 0.293 120.101 119.800 0.013 0.000 2.002 567 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 567 Q C 2.595 178.613 176.000 0.030 0.000 0.988 567 Q CA 1.788 57.602 55.803 0.019 0.000 0.843 567 Q CB -0.345 28.402 28.738 0.015 0.000 0.908 567 Q HN 0.583 nan 8.270 nan 0.000 0.420 568 A N 0.879 123.716 122.820 0.028 0.000 1.858 568 A HA -0.204 4.116 4.320 0.000 0.000 0.216 568 A C 2.031 179.659 177.584 0.074 0.000 1.190 568 A CA 1.528 53.592 52.037 0.045 0.000 0.617 568 A CB -1.031 17.983 19.000 0.024 0.000 0.827 568 A HN 0.529 nan 8.150 nan 0.000 0.443 569 L N -0.601 120.647 121.223 0.042 0.000 2.189 569 L HA -0.225 4.115 4.340 0.000 0.000 0.214 569 L C 2.290 179.230 176.870 0.118 0.000 1.097 569 L CA 2.702 57.575 54.840 0.054 0.000 0.764 569 L CB -0.523 41.537 42.059 0.002 0.000 0.900 569 L HN 0.519 nan 8.230 nan 0.000 0.436 570 Q N -0.699 119.150 119.800 0.081 0.000 2.062 570 Q HA -0.044 4.296 4.340 0.000 0.000 0.196 570 Q C 2.091 178.135 176.000 0.075 0.000 0.967 570 Q CA 1.699 57.542 55.803 0.068 0.000 0.832 570 Q CB -0.288 28.473 28.738 0.039 0.000 0.899 570 Q HN 0.612 nan 8.270 nan 0.000 0.442 571 L N -0.254 121.016 121.223 0.078 0.000 2.141 571 L HA -0.095 4.245 4.340 0.000 0.000 0.209 571 L C 2.105 179.023 176.870 0.081 0.000 1.094 571 L CA 0.945 55.822 54.840 0.062 0.000 0.763 571 L CB -0.485 41.609 42.059 0.058 0.000 0.908 571 L HN 0.270 nan 8.230 nan 0.000 0.437 572 F N 0.627 120.572 119.950 -0.008 0.000 2.102 572 F HA -0.206 4.321 4.527 0.000 0.000 0.298 572 F C 2.152 177.944 175.800 -0.013 0.000 1.105 572 F CA 1.503 59.498 58.000 -0.009 0.000 1.239 572 F CB -0.161 38.833 39.000 -0.009 0.000 0.991 572 F HN -0.145 nan 8.300 nan 0.000 0.474 573 L N 0.400 121.655 121.223 0.053 0.000 2.042 573 L HA -0.235 4.105 4.340 0.000 0.000 0.210 573 L C 2.780 179.566 176.870 -0.141 0.000 1.076 573 L CA 1.803 56.601 54.840 -0.070 0.000 0.749 573 L CB -0.789 41.299 42.059 0.049 0.000 0.893 573 L HN 0.157 nan 8.230 nan 0.000 0.432 574 R N 0.476 120.928 120.500 -0.080 0.000 2.103 574 R HA -0.238 4.102 4.340 0.000 0.000 0.242 574 R C 2.221 178.450 176.300 -0.119 0.000 1.142 574 R CA 1.731 57.786 56.100 -0.075 0.000 0.960 574 R CB -0.276 30.001 30.300 -0.039 0.000 0.858 574 R HN 0.361 nan 8.270 nan 0.000 0.439 575 A N 0.511 123.227 122.820 -0.174 0.000 1.898 575 A HA -0.016 4.304 4.320 0.000 0.000 0.216 575 A C 1.167 178.598 177.584 -0.255 0.000 1.181 575 A CA 1.341 53.260 52.037 -0.197 0.000 0.620 575 A CB -0.582 18.291 19.000 -0.211 0.000 0.819 575 A HN 0.407 nan 8.150 nan 0.000 0.442 576 T N -0.124 114.187 114.554 -0.405 0.000 2.946 576 T HA 0.226 4.576 4.350 0.000 0.000 0.311 576 T C 1.316 175.907 174.700 -0.182 0.000 1.063 576 T CA 1.069 62.957 62.100 -0.354 0.000 1.139 576 T CB 1.073 69.682 68.868 -0.432 0.000 0.994 576 T HN 0.417 nan 8.240 nan 0.000 0.547 577 T N 1.635 116.116 114.554 -0.123 0.000 3.015 577 T HA 0.083 4.433 4.350 0.000 0.000 0.250 577 T C 0.670 175.341 174.700 -0.049 0.000 1.057 577 T CA -0.064 61.993 62.100 -0.072 0.000 1.066 577 T CB -0.001 68.837 68.868 -0.051 0.000 0.959 577 T HN 0.786 nan 8.240 nan 0.000 0.488 578 E N 1.280 121.452 120.200 -0.046 0.000 2.373 578 E HA 0.242 4.592 4.350 0.000 0.000 0.267 578 E C 0.621 177.206 176.600 -0.025 0.000 1.032 578 E CA -0.426 55.964 56.400 -0.016 0.000 0.889 578 E CB 0.895 30.602 29.700 0.012 0.000 0.984 578 E HN 0.194 nan 8.360 nan 0.000 0.425 579 L N 1.942 123.161 121.223 -0.008 0.000 2.095 579 L HA 0.058 4.398 4.340 0.000 0.000 0.204 579 L C 1.216 178.062 176.870 -0.040 0.000 1.080 579 L CA 1.154 55.985 54.840 -0.015 0.000 0.759 579 L CB -0.522 41.541 42.059 0.006 0.000 0.914 579 L HN 0.460 nan 8.230 nan 0.000 0.439 580 R N 0.016 120.490 120.500 -0.042 0.000 2.320 580 R HA 0.421 4.761 4.340 0.000 0.000 0.319 580 R C -0.862 175.242 176.300 -0.328 0.000 0.969 580 R CA -0.152 55.837 56.100 -0.184 0.000 0.857 580 R CB 1.169 31.426 30.300 -0.072 0.000 1.160 580 R HN -0.017 nan 8.270 nan 0.000 0.491 581 T N 3.701 118.034 114.554 -0.368 0.000 2.728 581 T HA 0.249 4.599 4.350 0.000 0.000 0.296 581 T C 0.446 174.885 174.700 -0.434 0.000 0.940 581 T CA -0.116 61.854 62.100 -0.218 0.000 1.013 581 T CB 0.421 69.314 68.868 0.042 0.000 0.912 581 T HN 0.400 nan 8.240 nan 0.000 0.484 582 F N 0.570 120.569 119.950 0.081 0.000 2.680 582 F HA 0.091 4.618 4.527 0.000 0.000 0.290 582 F C 2.587 178.413 175.800 0.043 0.000 1.114 582 F CA -0.382 57.650 58.000 0.054 0.000 1.333 582 F CB -0.094 38.934 39.000 0.045 0.000 1.091 582 F HN 0.550 nan 8.300 nan 0.000 0.606 583 S N 0.936 116.772 115.700 0.226 0.000 2.528 583 S HA -0.164 4.306 4.470 0.000 0.000 0.244 583 S C 1.814 176.460 174.600 0.076 0.000 0.982 583 S CA 0.818 59.109 58.200 0.152 0.000 0.953 583 S CB -1.127 62.168 63.200 0.158 0.000 0.754 583 S HN 0.452 nan 8.310 nan 0.000 0.529 584 I N 0.773 121.356 120.570 0.022 0.000 2.335 584 I HA -0.165 4.005 4.170 0.000 0.000 0.251 584 I C 2.285 178.351 176.117 -0.084 0.000 1.129 584 I CA 1.339 62.570 61.300 -0.115 0.000 1.402 584 I CB -0.416 37.449 38.000 -0.226 0.000 1.069 584 I HN 0.360 nan 8.210 nan 0.000 0.424 585 L N -0.033 121.171 121.223 -0.032 0.000 2.298 585 L HA -0.018 4.322 4.340 0.000 0.000 0.209 585 L C 1.919 178.781 176.870 -0.014 0.000 1.084 585 L CA 0.643 55.464 54.840 -0.033 0.000 0.816 585 L CB -0.442 41.600 42.059 -0.028 0.000 0.967 585 L HN 0.221 nan 8.230 nan 0.000 0.460 586 N N 0.260 118.966 118.700 0.011 0.000 2.381 586 N HA -0.165 4.575 4.740 0.000 0.000 0.182 586 N C 1.729 177.255 175.510 0.027 0.000 1.025 586 N CA 0.633 53.694 53.050 0.020 0.000 0.888 586 N CB -0.201 38.306 38.487 0.033 0.000 0.965 586 N HN 0.154 nan 8.380 nan 0.000 0.438 587 R N 1.509 122.022 120.500 0.022 0.000 2.061 587 R HA 0.048 4.388 4.340 0.000 0.000 0.230 587 R C 1.613 177.927 176.300 0.022 0.000 1.140 587 R CA 1.401 57.516 56.100 0.026 0.000 0.940 587 R CB -0.129 30.176 30.300 0.008 0.000 0.839 587 R HN -0.082 nan 8.270 nan 0.000 0.429 588 K N 0.334 120.733 120.400 -0.001 0.000 2.097 588 K HA -0.043 4.277 4.320 0.000 0.000 0.206 588 K C 1.973 178.610 176.600 0.062 0.000 1.049 588 K CA 1.465 57.763 56.287 0.018 0.000 0.933 588 K CB -0.494 31.996 32.500 -0.016 0.000 0.717 588 K HN 0.344 nan 8.250 nan 0.000 0.442 589 A N 1.169 124.007 122.820 0.031 0.000 1.972 589 A HA -0.099 4.221 4.320 0.000 0.000 0.219 589 A C 2.229 179.882 177.584 0.115 0.000 1.169 589 A CA 1.051 53.109 52.037 0.036 0.000 0.635 589 A CB -0.392 18.602 19.000 -0.010 0.000 0.810 589 A HN 0.170 nan 8.150 nan 0.000 0.446 590 I N -0.863 119.759 120.570 0.088 0.000 2.206 590 I HA -0.171 3.999 4.170 0.000 0.000 0.239 590 I C 2.042 178.218 176.117 0.099 0.000 1.078 590 I CA 1.237 62.590 61.300 0.088 0.000 1.367 590 I CB -0.546 37.490 38.000 0.059 0.000 1.078 590 I HN 0.235 nan 8.210 nan 0.000 0.413 591 D N 0.855 121.306 120.400 0.086 0.000 2.200 591 D HA -0.285 4.355 4.640 0.000 0.000 0.192 591 D C 1.942 178.296 176.300 0.091 0.000 1.008 591 D CA 1.694 55.738 54.000 0.073 0.000 0.872 591 D CB -0.286 40.554 40.800 0.067 0.000 0.923 591 D HN 0.283 nan 8.370 nan 0.000 0.447 592 F N 1.036 120.982 119.950 -0.007 0.000 2.102 592 F HA -0.157 4.370 4.527 0.000 0.000 0.298 592 F C 2.295 178.092 175.800 -0.005 0.000 1.105 592 F CA 1.165 59.160 58.000 -0.008 0.000 1.239 592 F CB -0.323 38.670 39.000 -0.011 0.000 0.991 592 F HN -0.089 nan 8.300 nan 0.000 0.474 593 L N 0.023 121.335 121.223 0.148 0.000 1.994 593 L HA -0.246 4.094 4.340 0.000 0.000 0.208 593 L C 2.546 179.372 176.870 -0.073 0.000 1.071 593 L CA 1.388 56.244 54.840 0.026 0.000 0.745 593 L CB -1.002 41.128 42.059 0.119 0.000 0.892 593 L HN 0.232 nan 8.230 nan 0.000 0.431 594 L N -0.615 120.593 121.223 -0.026 0.000 2.137 594 L HA -0.279 4.061 4.340 0.000 0.000 0.213 594 L C 2.877 179.699 176.870 -0.080 0.000 1.085 594 L CA 1.211 56.029 54.840 -0.036 0.000 0.760 594 L CB -0.620 41.433 42.059 -0.010 0.000 0.893 594 L HN 0.432 nan 8.230 nan 0.000 0.434 595 Q N 0.195 119.915 119.800 -0.133 0.000 2.079 595 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 595 Q C 2.216 178.103 176.000 -0.187 0.000 0.974 595 Q CA 1.883 57.590 55.803 -0.161 0.000 0.840 595 Q CB -0.161 28.454 28.738 -0.205 0.000 0.898 595 Q HN 0.601 nan 8.270 nan 0.000 0.430 596 R N -0.808 119.529 120.500 -0.271 0.000 2.978 596 R HA 0.251 4.591 4.340 0.000 0.000 0.298 596 R C 0.452 176.675 176.300 -0.128 0.000 1.296 596 R CA 0.766 56.736 56.100 -0.216 0.000 1.181 596 R CB -1.649 28.468 30.300 -0.305 0.000 1.348 596 R HN 0.435 nan 8.270 nan 0.000 0.585 597 W N -1.177 120.066 121.300 -0.095 0.000 1.023 597 W HA 0.601 5.261 4.660 0.000 0.000 0.305 597 W C 0.473 176.966 176.519 -0.044 0.000 0.850 597 W CA -0.340 56.972 57.345 -0.055 0.000 1.790 597 W CB -0.146 29.290 29.460 -0.040 0.000 1.654 597 W HN 1.085 nan 8.180 nan 0.000 0.495 598 G N -0.456 108.316 108.800 -0.047 0.000 2.470 598 G HA2 0.493 4.453 3.960 0.000 0.000 0.145 598 G HA3 0.493 4.453 3.960 0.000 0.000 0.145 598 G C 0.638 175.513 174.900 -0.041 0.000 1.223 598 G CA 0.321 45.399 45.100 -0.037 0.000 1.058 598 G HN 1.580 nan 8.290 nan 0.000 0.469 599 G N 0.000 108.778 108.800 -0.036 0.000 5.446 599 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 599 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 599 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 599 G HN 0.000 nan 8.290 nan 0.000 0.925