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 2wpr_1_A DATA FIRST_RESID 457 DATA SEQUENCE IEDKIEEILS KIYHIENEIA RIKKLIEKVD QNTADITTNT NSINQNTTDI DATA SEQUENCE ATNTTNINNL SDSITTLMKQ IEDKIEEILS KIYHIENEIA RIKKLIK 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 457 I HA 0.000 nan 4.170 nan 0.000 0.288 457 I C 0.000 176.118 176.117 0.001 0.000 1.063 457 I CA 0.000 61.301 61.300 0.001 0.000 1.566 457 I CB 0.000 38.001 38.000 0.001 0.000 1.214 458 E N 1.254 121.454 120.200 0.000 0.000 2.130 458 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 458 E C 1.403 178.003 176.600 -0.000 0.000 0.998 458 E CA 2.268 58.668 56.400 -0.000 0.000 0.806 458 E CB -0.724 28.976 29.700 -0.002 0.000 0.738 458 E HN 0.601 nan 8.360 nan 0.000 0.459 459 D N -0.550 119.850 120.400 -0.001 0.000 2.183 459 D HA -0.057 4.583 4.640 -0.001 0.000 0.203 459 D C 1.959 178.260 176.300 0.001 0.000 0.969 459 D CA 1.503 55.502 54.000 -0.001 0.000 0.842 459 D CB -0.126 40.674 40.800 -0.001 0.000 0.957 459 D HN 0.325 nan 8.370 nan 0.000 0.484 460 K N 1.166 121.568 120.400 0.002 0.000 2.009 460 K HA -0.086 4.234 4.320 -0.001 0.000 0.210 460 K C 1.974 178.578 176.600 0.007 0.000 1.049 460 K CA 0.774 57.064 56.287 0.004 0.000 0.929 460 K CB -0.506 31.996 32.500 0.004 0.000 0.714 460 K HN 0.014 nan 8.250 nan 0.000 0.440 461 I N 1.227 121.800 120.570 0.006 0.000 2.127 461 I HA -0.284 3.885 4.170 -0.001 0.000 0.241 461 I C 2.616 178.737 176.117 0.008 0.000 1.075 461 I CA 2.158 63.462 61.300 0.007 0.000 1.334 461 I CB -1.609 36.394 38.000 0.005 0.000 1.040 461 I HN 0.524 nan 8.210 nan 0.000 0.405 462 E N 1.076 121.278 120.200 0.004 0.000 2.049 462 E HA -0.312 4.037 4.350 -0.001 0.000 0.198 462 E C 2.036 178.641 176.600 0.008 0.000 1.007 462 E CA 1.830 58.231 56.400 0.002 0.000 0.809 462 E CB -1.009 28.689 29.700 -0.003 0.000 0.749 462 E HN 0.668 nan 8.360 nan 0.000 0.450 463 E N 0.014 120.219 120.200 0.008 0.000 2.033 463 E HA -0.208 4.141 4.350 -0.001 0.000 0.199 463 E C 2.345 178.959 176.600 0.023 0.000 1.011 463 E CA 1.650 58.057 56.400 0.012 0.000 0.815 463 E CB -0.335 29.369 29.700 0.007 0.000 0.755 463 E HN 0.597 nan 8.360 nan 0.000 0.451 464 I N 0.704 121.287 120.570 0.022 0.000 2.181 464 I HA -0.351 3.819 4.170 -0.001 0.000 0.247 464 I C 2.599 178.741 176.117 0.042 0.000 1.081 464 I CA 1.175 62.492 61.300 0.029 0.000 1.340 464 I CB -0.241 37.773 38.000 0.023 0.000 1.036 464 I HN 0.226 nan 8.210 nan 0.000 0.417 465 L N -0.502 120.743 121.223 0.037 0.000 2.046 465 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 465 L C 2.622 179.542 176.870 0.083 0.000 1.077 465 L CA 1.273 56.143 54.840 0.050 0.000 0.747 465 L CB -0.591 41.484 42.059 0.026 0.000 0.896 465 L HN 0.105 nan 8.230 nan 0.000 0.432 466 S N -0.368 115.374 115.700 0.070 0.000 2.343 466 S HA -0.201 4.269 4.470 -0.001 0.000 0.219 466 S C 1.971 176.661 174.600 0.150 0.000 1.033 466 S CA 1.303 59.566 58.200 0.104 0.000 1.014 466 S CB -0.156 63.078 63.200 0.056 0.000 0.915 466 S HN 0.311 nan 8.310 nan 0.000 0.435 467 K N 0.667 121.127 120.400 0.100 0.000 2.089 467 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 467 K C 1.968 178.658 176.600 0.149 0.000 1.048 467 K CA 1.483 57.840 56.287 0.116 0.000 0.926 467 K CB -0.403 32.141 32.500 0.073 0.000 0.714 467 K HN 0.360 nan 8.250 nan 0.000 0.448 468 I N -0.213 120.431 120.570 0.122 0.000 2.315 468 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 468 I C 2.330 178.529 176.117 0.137 0.000 1.117 468 I CA 1.151 62.515 61.300 0.107 0.000 1.404 468 I CB -0.220 37.833 38.000 0.089 0.000 1.071 468 I HN 0.195 nan 8.210 nan 0.000 0.419 469 Y N 0.969 121.302 120.300 0.054 0.000 2.242 469 Y HA -0.317 4.233 4.550 -0.000 0.000 0.291 469 Y C 2.712 178.650 175.900 0.064 0.000 1.137 469 Y CA 2.089 60.218 58.100 0.047 0.000 1.181 469 Y CB -0.512 37.975 38.460 0.046 0.000 0.989 469 Y HN 0.239 nan 8.280 nan 0.000 0.527 470 H N -0.055 119.019 119.070 0.007 0.000 2.321 470 H HA -0.178 4.378 4.556 -0.000 0.000 0.300 470 H C 2.097 177.354 175.328 -0.118 0.000 1.087 470 H CA 2.658 58.659 56.048 -0.078 0.000 1.319 470 H CB -0.578 29.194 29.762 0.016 0.000 1.379 470 H HN 0.406 nan 8.280 nan 0.000 0.501 471 I N 1.049 121.534 120.570 -0.142 0.000 2.127 471 I HA -0.288 3.882 4.170 -0.001 0.000 0.241 471 I C 2.561 178.558 176.117 -0.200 0.000 1.075 471 I CA 1.997 63.184 61.300 -0.188 0.000 1.334 471 I CB -0.538 37.436 38.000 -0.044 0.000 1.040 471 I HN 0.601 nan 8.210 nan 0.000 0.405 472 E N 0.885 120.987 120.200 -0.164 0.000 2.265 472 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 472 E C 1.558 178.028 176.600 -0.216 0.000 0.996 472 E CA 1.157 57.466 56.400 -0.153 0.000 0.832 472 E CB -0.407 29.235 29.700 -0.097 0.000 0.756 472 E HN 0.513 nan 8.360 nan 0.000 0.491 473 N N 1.560 120.059 118.700 -0.334 0.000 2.106 473 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 473 N C 1.678 177.046 175.510 -0.237 0.000 1.029 473 N CA 1.378 54.242 53.050 -0.311 0.000 0.848 473 N CB -0.253 38.002 38.487 -0.386 0.000 1.007 473 N HN 0.379 nan 8.380 nan 0.000 0.423 474 E N 0.712 120.738 120.200 -0.290 0.000 2.058 474 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 474 E C 2.008 178.521 176.600 -0.145 0.000 0.997 474 E CA 0.687 56.951 56.400 -0.227 0.000 0.801 474 E CB -0.132 29.402 29.700 -0.277 0.000 0.746 474 E HN 0.354 nan 8.360 nan 0.000 0.450 475 I N 1.026 121.517 120.570 -0.131 0.000 2.454 475 I HA -0.254 3.915 4.170 -0.001 0.000 0.254 475 I C 2.546 178.617 176.117 -0.078 0.000 1.156 475 I CA 0.624 61.871 61.300 -0.088 0.000 1.433 475 I CB -0.440 37.516 38.000 -0.073 0.000 1.082 475 I HN 0.081 nan 8.210 nan 0.000 0.432 476 A N 1.299 124.063 122.820 -0.094 0.000 1.892 476 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 476 A C 2.380 179.927 177.584 -0.062 0.000 1.188 476 A CA 1.779 53.771 52.037 -0.076 0.000 0.631 476 A CB -0.596 18.350 19.000 -0.090 0.000 0.822 476 A HN 0.338 nan 8.150 nan 0.000 0.447 477 R N -0.998 119.458 120.500 -0.072 0.000 2.148 477 R HA 0.136 4.475 4.340 -0.001 0.000 0.223 477 R C 1.748 178.020 176.300 -0.046 0.000 1.088 477 R CA 1.121 57.187 56.100 -0.056 0.000 0.985 477 R CB -0.288 29.975 30.300 -0.061 0.000 0.880 477 R HN 0.575 nan 8.270 nan 0.000 0.451 478 I N 0.590 121.130 120.570 -0.050 0.000 2.876 478 I HA -0.156 4.013 4.170 -0.001 0.000 0.264 478 I C 1.614 177.712 176.117 -0.031 0.000 1.204 478 I CA 0.958 62.235 61.300 -0.039 0.000 1.485 478 I CB 0.083 38.058 38.000 -0.041 0.000 1.103 478 I HN 0.045 nan 8.210 nan 0.000 0.446 479 K N 0.868 121.248 120.400 -0.033 0.000 2.365 479 K HA -0.082 4.237 4.320 -0.001 0.000 0.199 479 K C 1.777 178.364 176.600 -0.021 0.000 1.045 479 K CA 0.607 56.879 56.287 -0.026 0.000 0.962 479 K CB 0.039 32.523 32.500 -0.026 0.000 0.759 479 K HN 0.297 nan 8.250 nan 0.000 0.469 480 K N 0.537 120.923 120.400 -0.023 0.000 2.160 480 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 480 K C 1.623 178.213 176.600 -0.015 0.000 1.047 480 K CA 1.078 57.354 56.287 -0.018 0.000 0.930 480 K CB -0.098 32.390 32.500 -0.019 0.000 0.720 480 K HN -0.019 nan 8.250 nan 0.000 0.450 481 L N 0.704 121.917 121.223 -0.016 0.000 2.291 481 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 481 L C 1.909 178.771 176.870 -0.012 0.000 1.120 481 L CA 1.275 56.107 54.840 -0.014 0.000 0.799 481 L CB -0.405 41.645 42.059 -0.014 0.000 0.925 481 L HN 0.141 nan 8.230 nan 0.000 0.446 482 I N -0.715 119.848 120.570 -0.013 0.000 2.264 482 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 482 I C 2.476 178.587 176.117 -0.009 0.000 1.111 482 I CA 1.270 62.564 61.300 -0.011 0.000 1.382 482 I CB -0.275 37.719 38.000 -0.011 0.000 1.060 482 I HN 0.340 nan 8.210 nan 0.000 0.418 483 E N 0.918 121.112 120.200 -0.009 0.000 2.152 483 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 483 E C 2.066 178.662 176.600 -0.007 0.000 0.983 483 E CA 1.036 57.431 56.400 -0.008 0.000 0.818 483 E CB 0.227 29.922 29.700 -0.008 0.000 0.758 483 E HN 0.443 nan 8.360 nan 0.000 0.467 484 K N -0.511 119.884 120.400 -0.008 0.000 2.099 484 K HA 0.024 4.343 4.320 -0.001 0.000 0.203 484 K C 2.044 178.640 176.600 -0.006 0.000 1.047 484 K CA 0.592 56.875 56.287 -0.007 0.000 0.963 484 K CB 0.111 32.606 32.500 -0.008 0.000 0.759 484 K HN -0.072 nan 8.250 nan 0.000 0.451 485 V N 2.014 121.924 119.914 -0.007 0.000 2.324 485 V HA -0.327 3.793 4.120 -0.001 0.000 0.250 485 V C 1.818 177.909 176.094 -0.005 0.000 1.060 485 V CA 2.312 64.608 62.300 -0.006 0.000 1.042 485 V CB -0.512 31.307 31.823 -0.007 0.000 0.650 485 V HN 0.350 nan 8.190 nan 0.000 0.450 486 D N -1.814 118.582 120.400 -0.006 0.000 2.092 486 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 486 D C 2.196 178.493 176.300 -0.004 0.000 0.994 486 D CA 1.516 55.513 54.000 -0.005 0.000 0.828 486 D CB -0.217 40.580 40.800 -0.005 0.000 0.963 486 D HN 0.574 nan 8.370 nan 0.000 0.450 487 Q N -0.316 119.481 119.800 -0.004 0.000 2.167 487 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 487 Q C 2.090 178.088 176.000 -0.004 0.000 0.970 487 Q CA 0.926 56.727 55.803 -0.004 0.000 0.855 487 Q CB -0.143 28.592 28.738 -0.004 0.000 0.911 487 Q HN 0.300 nan 8.270 nan 0.000 0.438 488 N N -0.199 118.498 118.700 -0.004 0.000 2.069 488 N HA -0.118 4.622 4.740 -0.001 0.000 0.191 488 N C 1.691 177.199 175.510 -0.003 0.000 1.031 488 N CA 1.845 54.893 53.050 -0.004 0.000 0.852 488 N CB -0.645 37.839 38.487 -0.004 0.000 1.018 488 N HN 0.158 nan 8.380 nan 0.000 0.423 489 T N 0.660 115.212 114.554 -0.003 0.000 2.746 489 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 489 T C 1.919 176.617 174.700 -0.003 0.000 1.039 489 T CA 1.308 63.406 62.100 -0.003 0.000 1.142 489 T CB -0.416 68.450 68.868 -0.003 0.000 0.866 489 T HN 0.347 nan 8.240 nan 0.000 0.444 490 A N 2.118 124.937 122.820 -0.003 0.000 1.908 490 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 490 A C 2.077 179.660 177.584 -0.002 0.000 1.181 490 A CA 1.932 53.968 52.037 -0.002 0.000 0.627 490 A CB -0.652 18.347 19.000 -0.003 0.000 0.818 490 A HN 0.378 nan 8.150 nan 0.000 0.445 491 D N -0.084 120.314 120.400 -0.002 0.000 2.144 491 D HA -0.070 4.570 4.640 -0.001 0.000 0.200 491 D C 1.807 178.106 176.300 -0.002 0.000 0.978 491 D CA 0.987 54.986 54.000 -0.002 0.000 0.833 491 D CB -0.379 40.420 40.800 -0.002 0.000 0.961 491 D HN 0.542 nan 8.370 nan 0.000 0.470 492 I N 0.922 121.491 120.570 -0.002 0.000 2.286 492 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 492 I C 2.154 178.270 176.117 -0.002 0.000 1.115 492 I CA 1.055 62.354 61.300 -0.002 0.000 1.392 492 I CB -0.391 37.607 38.000 -0.002 0.000 1.065 492 I HN -0.020 nan 8.210 nan 0.000 0.418 493 T N -0.189 114.364 114.554 -0.002 0.000 2.708 493 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 493 T C 1.942 176.641 174.700 -0.002 0.000 1.037 493 T CA 2.008 64.107 62.100 -0.002 0.000 1.146 493 T CB -0.436 68.431 68.868 -0.002 0.000 0.865 493 T HN 0.331 nan 8.240 nan 0.000 0.435 494 T N 2.399 116.952 114.554 -0.002 0.000 2.622 494 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 494 T C 2.098 176.798 174.700 -0.001 0.000 1.047 494 T CA 1.318 63.417 62.100 -0.001 0.000 1.159 494 T CB -0.564 68.303 68.868 -0.002 0.000 0.863 494 T HN 0.270 nan 8.240 nan 0.000 0.422 495 N N 0.606 119.305 118.700 -0.001 0.000 2.132 495 N HA -0.101 4.639 4.740 -0.001 0.000 0.191 495 N C 1.993 177.503 175.510 -0.001 0.000 1.015 495 N CA 1.479 54.529 53.050 -0.001 0.000 0.864 495 N CB -0.780 37.706 38.487 -0.001 0.000 1.006 495 N HN 0.364 nan 8.380 nan 0.000 0.430 496 T N 1.193 115.746 114.554 -0.001 0.000 2.777 496 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 496 T C 1.585 176.284 174.700 -0.001 0.000 1.040 496 T CA 0.700 62.799 62.100 -0.001 0.000 1.141 496 T CB -0.186 68.681 68.868 -0.001 0.000 0.868 496 T HN 0.261 nan 8.240 nan 0.000 0.444 497 N N 1.425 120.124 118.700 -0.001 0.000 2.018 497 N HA -0.105 4.635 4.740 -0.001 0.000 0.196 497 N C 2.190 177.700 175.510 -0.001 0.000 1.043 497 N CA 1.554 54.604 53.050 -0.001 0.000 0.856 497 N CB -0.689 37.797 38.487 -0.001 0.000 1.042 497 N HN 0.269 nan 8.380 nan 0.000 0.423 498 S N 1.362 117.061 115.700 -0.001 0.000 2.372 498 S HA -0.125 4.344 4.470 -0.001 0.000 0.227 498 S C 2.181 176.780 174.600 -0.001 0.000 1.044 498 S CA 0.969 59.168 58.200 -0.001 0.000 1.050 498 S CB -0.382 62.818 63.200 -0.001 0.000 0.901 498 S HN 0.288 nan 8.310 nan 0.000 0.447 499 I N 2.126 122.695 120.570 -0.001 0.000 2.127 499 I HA -0.253 3.916 4.170 -0.001 0.000 0.241 499 I C 2.189 178.305 176.117 -0.001 0.000 1.075 499 I CA 1.129 62.428 61.300 -0.001 0.000 1.334 499 I CB -0.554 37.445 38.000 -0.001 0.000 1.040 499 I HN 0.247 nan 8.210 nan 0.000 0.405 500 N N 0.495 119.195 118.700 -0.001 0.000 2.069 500 N HA -0.218 4.521 4.740 -0.001 0.000 0.191 500 N C 1.809 177.318 175.510 -0.001 0.000 1.031 500 N CA 1.081 54.130 53.050 -0.001 0.000 0.852 500 N CB -0.559 37.928 38.487 -0.001 0.000 1.018 500 N HN 0.345 nan 8.380 nan 0.000 0.423 501 Q N 1.112 120.912 119.800 -0.001 0.000 2.012 501 Q HA -0.175 4.165 4.340 -0.001 0.000 0.211 501 Q C 1.583 177.583 176.000 -0.001 0.000 1.009 501 Q CA 1.642 57.444 55.803 -0.001 0.000 0.866 501 Q CB -0.697 28.040 28.738 -0.001 0.000 0.945 501 Q HN 0.381 nan 8.270 nan 0.000 0.414 502 N N -0.467 118.232 118.700 -0.001 0.000 2.094 502 N HA -0.118 4.622 4.740 -0.001 0.000 0.191 502 N C 1.783 177.293 175.510 -0.001 0.000 1.023 502 N CA 1.867 54.917 53.050 -0.001 0.000 0.857 502 N CB -0.723 37.764 38.487 -0.001 0.000 1.013 502 N HN 0.278 nan 8.380 nan 0.000 0.426 503 T N -0.086 114.467 114.554 -0.001 0.000 2.788 503 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 503 T C 1.840 176.540 174.700 -0.001 0.000 1.044 503 T CA 1.629 63.729 62.100 -0.001 0.000 1.139 503 T CB -0.570 68.297 68.868 -0.001 0.000 0.867 503 T HN 0.326 nan 8.240 nan 0.000 0.454 504 T N 1.995 116.549 114.554 -0.001 0.000 2.788 504 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 504 T C 1.597 176.297 174.700 -0.001 0.000 1.044 504 T CA 1.319 63.419 62.100 -0.001 0.000 1.139 504 T CB -0.379 68.489 68.868 -0.001 0.000 0.867 504 T HN 0.369 nan 8.240 nan 0.000 0.454 505 D N 0.920 121.320 120.400 -0.001 0.000 2.162 505 D HA 0.094 4.733 4.640 -0.001 0.000 0.203 505 D C 2.056 178.356 176.300 -0.000 0.000 0.967 505 D CA 0.408 54.408 54.000 -0.000 0.000 0.840 505 D CB -0.382 40.417 40.800 -0.000 0.000 0.972 505 D HN 0.347 nan 8.370 nan 0.000 0.482 506 I N 1.181 121.751 120.570 -0.001 0.000 2.248 506 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 506 I C 2.371 178.487 176.117 -0.001 0.000 1.107 506 I CA 1.132 62.432 61.300 -0.001 0.000 1.373 506 I CB -0.323 37.677 38.000 -0.001 0.000 1.055 506 I HN -0.042 nan 8.210 nan 0.000 0.418 507 A N 0.544 123.363 122.820 -0.001 0.000 1.902 507 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 507 A C 2.396 179.980 177.584 -0.000 0.000 1.181 507 A CA 2.383 54.420 52.037 -0.000 0.000 0.623 507 A CB -1.049 17.950 19.000 -0.001 0.000 0.818 507 A HN 0.383 nan 8.150 nan 0.000 0.443 508 T N 0.808 115.362 114.554 -0.000 0.000 2.746 508 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 508 T C 1.809 176.509 174.700 -0.000 0.000 1.039 508 T CA 1.610 63.710 62.100 -0.000 0.000 1.142 508 T CB -0.431 68.437 68.868 -0.000 0.000 0.866 508 T HN 0.506 nan 8.240 nan 0.000 0.444 509 N N 0.739 119.438 118.700 -0.000 0.000 2.142 509 N HA -0.050 4.690 4.740 -0.001 0.000 0.186 509 N C 2.100 177.610 175.510 -0.000 0.000 1.023 509 N CA 1.179 54.229 53.050 -0.000 0.000 0.852 509 N CB -0.909 37.578 38.487 -0.000 0.000 0.998 509 N HN 0.291 nan 8.380 nan 0.000 0.424 510 T N 0.001 114.555 114.554 -0.000 0.000 2.684 510 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 510 T C 1.946 176.646 174.700 -0.000 0.000 1.036 510 T CA 1.595 63.695 62.100 -0.000 0.000 1.148 510 T CB -0.570 68.298 68.868 -0.000 0.000 0.863 510 T HN 0.272 nan 8.240 nan 0.000 0.436 511 T N 1.941 116.495 114.554 -0.000 0.000 2.720 511 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 511 T C 1.996 176.696 174.700 -0.000 0.000 1.037 511 T CA 1.193 63.293 62.100 -0.000 0.000 1.144 511 T CB -0.350 68.518 68.868 -0.000 0.000 0.864 511 T HN 0.302 nan 8.240 nan 0.000 0.444 512 N N 0.884 119.584 118.700 -0.000 0.000 2.171 512 N HA 0.108 4.847 4.740 -0.001 0.000 0.184 512 N C 1.855 177.365 175.510 -0.000 0.000 1.021 512 N CA 0.732 53.782 53.050 -0.000 0.000 0.854 512 N CB -0.405 38.082 38.487 -0.000 0.000 0.994 512 N HN 0.402 nan 8.380 nan 0.000 0.426 513 I N 1.202 121.772 120.570 -0.000 0.000 2.208 513 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 513 I C 1.374 177.490 176.117 -0.000 0.000 1.097 513 I CA 1.009 62.309 61.300 -0.000 0.000 1.363 513 I CB -0.253 37.747 38.000 -0.000 0.000 1.051 513 I HN 0.121 nan 8.210 nan 0.000 0.413 514 N N 0.826 119.526 118.700 -0.000 0.000 2.396 514 N HA -0.097 4.643 4.740 -0.001 0.000 0.180 514 N C 1.484 176.994 175.510 -0.000 0.000 1.028 514 N CA 0.859 53.909 53.050 -0.000 0.000 0.893 514 N CB -0.401 38.086 38.487 -0.001 0.000 0.967 514 N HN 0.392 nan 8.380 nan 0.000 0.440 515 N N 1.037 119.737 118.700 -0.000 0.000 2.148 515 N HA -0.017 4.722 4.740 -0.001 0.000 0.186 515 N C 1.829 177.338 175.510 -0.000 0.000 1.031 515 N CA 0.251 53.301 53.050 -0.000 0.000 0.848 515 N CB -0.627 37.860 38.487 -0.000 0.000 1.005 515 N HN 0.071 nan 8.380 nan 0.000 0.427 516 L N 1.116 122.339 121.223 -0.000 0.000 1.990 516 L HA -0.212 4.128 4.340 -0.001 0.000 0.213 516 L C 2.454 179.324 176.870 -0.000 0.000 1.072 516 L CA 1.645 56.485 54.840 -0.000 0.000 0.755 516 L CB -0.983 41.076 42.059 -0.000 0.000 0.889 516 L HN 0.179 nan 8.230 nan 0.000 0.432 517 S N -1.009 114.691 115.700 -0.000 0.000 2.365 517 S HA -0.262 4.208 4.470 -0.001 0.000 0.225 517 S C 1.779 176.378 174.600 -0.000 0.000 1.039 517 S CA 1.987 60.187 58.200 -0.000 0.000 1.033 517 S CB -0.484 62.715 63.200 -0.001 0.000 0.887 517 S HN 0.574 nan 8.310 nan 0.000 0.447 518 D N 0.460 120.860 120.400 -0.000 0.000 2.183 518 D HA -0.002 4.637 4.640 -0.001 0.000 0.203 518 D C 2.404 178.704 176.300 -0.000 0.000 0.969 518 D CA 1.390 55.390 54.000 -0.000 0.000 0.842 518 D CB -0.440 40.360 40.800 -0.000 0.000 0.957 518 D HN 0.630 nan 8.370 nan 0.000 0.484 519 S N -0.103 115.596 115.700 -0.000 0.000 2.377 519 S HA -0.083 4.387 4.470 -0.001 0.000 0.223 519 S C 2.043 176.643 174.600 -0.000 0.000 1.030 519 S CA 0.219 58.419 58.200 -0.000 0.000 0.970 519 S CB -0.330 62.870 63.200 0.000 0.000 0.830 519 S HN 0.006 nan 8.310 nan 0.000 0.473 520 I N 2.565 123.135 120.570 -0.000 0.000 2.091 520 I HA -0.172 3.998 4.170 -0.001 0.000 0.239 520 I C 2.827 178.944 176.117 -0.000 0.000 1.061 520 I CA 1.811 63.111 61.300 -0.000 0.000 1.317 520 I CB -1.310 36.690 38.000 -0.000 0.000 1.031 520 I HN 0.318 nan 8.210 nan 0.000 0.401 521 T N -0.195 114.358 114.554 -0.000 0.000 2.592 521 T HA -0.300 4.050 4.350 -0.001 0.000 0.267 521 T C 1.920 176.619 174.700 -0.001 0.000 1.060 521 T CA 2.941 65.041 62.100 -0.001 0.000 1.167 521 T CB -0.588 68.280 68.868 -0.001 0.000 0.863 521 T HN 0.672 nan 8.240 nan 0.000 0.431 522 T N 0.551 115.104 114.554 -0.000 0.000 2.857 522 T HA 0.054 4.403 4.350 -0.001 0.000 0.266 522 T C 2.009 176.709 174.700 -0.000 0.000 1.048 522 T CA 0.492 62.592 62.100 -0.000 0.000 1.139 522 T CB -0.345 68.522 68.868 -0.000 0.000 0.874 522 T HN 0.113 nan 8.240 nan 0.000 0.455 523 L N 0.584 121.807 121.223 0.000 0.000 2.005 523 L HA 0.117 4.457 4.340 -0.001 0.000 0.207 523 L C 2.861 179.731 176.870 0.000 0.000 1.072 523 L CA 1.864 56.704 54.840 0.000 0.000 0.744 523 L CB -1.089 40.970 42.059 0.001 0.000 0.895 523 L HN 0.389 nan 8.230 nan 0.000 0.433 524 M N -0.114 119.486 119.600 0.000 0.000 2.159 524 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 524 M C 2.588 178.888 176.300 -0.000 0.000 1.063 524 M CA 2.197 57.497 55.300 0.000 0.000 1.110 524 M CB -0.667 31.933 32.600 -0.000 0.000 1.374 524 M HN 0.287 nan 8.290 nan 0.000 0.411 525 K N 0.829 121.228 120.400 -0.001 0.000 2.127 525 K HA -0.248 4.072 4.320 -0.001 0.000 0.208 525 K C 1.549 178.148 176.600 -0.001 0.000 1.047 525 K CA 2.305 58.592 56.287 -0.001 0.000 0.927 525 K CB -1.332 31.168 32.500 -0.001 0.000 0.716 525 K HN 0.663 nan 8.250 nan 0.000 0.450 526 Q N -0.869 118.931 119.800 0.000 0.000 2.163 526 Q HA 0.212 4.551 4.340 -0.001 0.000 0.198 526 Q C 2.327 178.328 176.000 0.001 0.000 0.954 526 Q CA 0.962 56.766 55.803 0.001 0.000 0.851 526 Q CB -0.019 28.720 28.738 0.001 0.000 0.928 526 Q HN 0.584 nan 8.270 nan 0.000 0.459 527 I N 1.304 121.875 120.570 0.002 0.000 2.127 527 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 527 I C 1.936 178.054 176.117 0.002 0.000 1.075 527 I CA 1.429 62.730 61.300 0.002 0.000 1.334 527 I CB -0.291 37.710 38.000 0.002 0.000 1.040 527 I HN 0.284 nan 8.210 nan 0.000 0.405 528 E N 0.489 120.690 120.200 0.001 0.000 2.253 528 E HA -0.289 4.060 4.350 -0.001 0.000 0.202 528 E C 0.935 177.535 176.600 -0.000 0.000 1.014 528 E CA 1.748 58.148 56.400 -0.000 0.000 0.823 528 E CB -0.119 29.580 29.700 -0.001 0.000 0.736 528 E HN 0.572 nan 8.360 nan 0.000 0.478 529 D N -1.020 119.381 120.400 0.001 0.000 2.369 529 D HA 0.011 4.650 4.640 -0.001 0.000 0.211 529 D C 1.366 177.668 176.300 0.003 0.000 1.077 529 D CA 0.050 54.050 54.000 0.001 0.000 0.842 529 D CB 0.410 41.210 40.800 -0.001 0.000 0.947 529 D HN -0.078 nan 8.370 nan 0.000 0.509 530 K N 0.506 120.909 120.400 0.005 0.000 2.021 530 K HA 0.074 4.393 4.320 -0.001 0.000 0.205 530 K C 1.967 178.572 176.600 0.009 0.000 1.047 530 K CA 0.522 56.814 56.287 0.007 0.000 0.943 530 K CB -0.218 32.286 32.500 0.007 0.000 0.725 530 K HN 0.228 nan 8.250 nan 0.000 0.439 531 I N 1.359 121.933 120.570 0.007 0.000 2.335 531 I HA -0.278 3.892 4.170 -0.001 0.000 0.251 531 I C 2.506 178.628 176.117 0.008 0.000 1.129 531 I CA 1.177 62.482 61.300 0.008 0.000 1.402 531 I CB -0.245 37.758 38.000 0.006 0.000 1.069 531 I HN 0.286 nan 8.210 nan 0.000 0.424 532 E N 1.492 121.694 120.200 0.004 0.000 2.017 532 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 532 E C 2.262 178.866 176.600 0.006 0.000 0.997 532 E CA 2.230 58.630 56.400 0.001 0.000 0.804 532 E CB -0.127 29.571 29.700 -0.003 0.000 0.757 532 E HN 0.452 nan 8.360 nan 0.000 0.448 533 E N 0.968 121.173 120.200 0.010 0.000 2.033 533 E HA -0.237 4.112 4.350 -0.001 0.000 0.199 533 E C 2.068 178.685 176.600 0.029 0.000 1.011 533 E CA 1.847 58.257 56.400 0.017 0.000 0.815 533 E CB -1.203 28.507 29.700 0.016 0.000 0.755 533 E HN 0.470 nan 8.360 nan 0.000 0.451 534 I N -0.070 120.515 120.570 0.026 0.000 2.194 534 I HA -0.273 3.897 4.170 -0.001 0.000 0.246 534 I C 2.790 178.933 176.117 0.044 0.000 1.093 534 I CA 1.476 62.795 61.300 0.033 0.000 1.355 534 I CB -0.093 37.921 38.000 0.025 0.000 1.046 534 I HN 0.262 nan 8.210 nan 0.000 0.413 535 L N -0.668 120.577 121.223 0.036 0.000 2.156 535 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 535 L C 2.652 179.566 176.870 0.073 0.000 1.095 535 L CA 1.012 55.879 54.840 0.045 0.000 0.770 535 L CB -0.405 41.667 42.059 0.022 0.000 0.914 535 L HN 0.209 nan 8.230 nan 0.000 0.439 536 S N 0.063 115.800 115.700 0.062 0.000 2.348 536 S HA -0.188 4.281 4.470 -0.001 0.000 0.221 536 S C 2.001 176.712 174.600 0.185 0.000 1.033 536 S CA 1.317 59.572 58.200 0.093 0.000 1.010 536 S CB -0.004 63.224 63.200 0.046 0.000 0.891 536 S HN 0.334 nan 8.310 nan 0.000 0.442 537 K N 0.461 120.946 120.400 0.142 0.000 2.211 537 K HA 0.023 4.343 4.320 -0.001 0.000 0.203 537 K C 2.060 178.752 176.600 0.152 0.000 1.050 537 K CA 1.114 57.505 56.287 0.174 0.000 0.945 537 K CB -0.306 32.264 32.500 0.117 0.000 0.732 537 K HN 0.443 nan 8.250 nan 0.000 0.451 538 I N 0.458 121.101 120.570 0.122 0.000 2.179 538 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 538 I C 2.446 178.640 176.117 0.128 0.000 1.088 538 I CA 1.192 62.549 61.300 0.094 0.000 1.357 538 I CB -0.302 37.745 38.000 0.077 0.000 1.051 538 I HN 0.095 nan 8.210 nan 0.000 0.409 539 Y N 1.501 121.827 120.300 0.044 0.000 2.040 539 Y HA -0.435 4.114 4.550 -0.001 0.000 0.275 539 Y C 2.815 178.758 175.900 0.071 0.000 1.171 539 Y CA 2.546 60.676 58.100 0.051 0.000 1.123 539 Y CB -0.850 37.646 38.460 0.059 0.000 0.963 539 Y HN 0.291 nan 8.280 nan 0.000 0.493 540 H N -0.184 118.914 119.070 0.047 0.000 2.456 540 H HA -0.108 4.448 4.556 -0.001 0.000 0.296 540 H C 2.038 177.313 175.328 -0.089 0.000 1.079 540 H CA 2.052 58.055 56.048 -0.074 0.000 1.322 540 H CB -0.529 29.272 29.762 0.064 0.000 1.388 540 H HN 0.513 nan 8.280 nan 0.000 0.538 541 I N 0.237 120.659 120.570 -0.248 0.000 2.315 541 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 541 I C 2.042 178.035 176.117 -0.207 0.000 1.117 541 I CA 1.564 62.709 61.300 -0.258 0.000 1.404 541 I CB -0.176 37.756 38.000 -0.113 0.000 1.071 541 I HN 0.388 nan 8.210 nan 0.000 0.419 542 E N 0.409 120.512 120.200 -0.162 0.000 2.208 542 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 542 E C 1.766 178.254 176.600 -0.187 0.000 0.988 542 E CA 0.566 56.882 56.400 -0.140 0.000 0.828 542 E CB -0.036 29.609 29.700 -0.092 0.000 0.763 542 E HN 0.423 nan 8.360 nan 0.000 0.478 543 N N 1.113 119.647 118.700 -0.278 0.000 2.058 543 N HA -0.177 4.563 4.740 -0.001 0.000 0.191 543 N C 1.657 177.061 175.510 -0.176 0.000 1.037 543 N CA 1.102 54.003 53.050 -0.247 0.000 0.848 543 N CB -0.228 38.104 38.487 -0.259 0.000 1.021 543 N HN 0.080 nan 8.380 nan 0.000 0.422 544 E N 0.866 120.932 120.200 -0.223 0.000 2.033 544 E HA -0.088 4.262 4.350 -0.001 0.000 0.199 544 E C 2.100 178.629 176.600 -0.119 0.000 1.011 544 E CA 0.846 57.140 56.400 -0.177 0.000 0.815 544 E CB -0.363 29.195 29.700 -0.237 0.000 0.755 544 E HN 0.339 nan 8.360 nan 0.000 0.451 545 I N 0.156 120.656 120.570 -0.117 0.000 2.226 545 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 545 I C 2.265 178.343 176.117 -0.066 0.000 1.100 545 I CA 0.998 62.250 61.300 -0.081 0.000 1.374 545 I CB -0.538 37.419 38.000 -0.072 0.000 1.057 545 I HN 0.132 nan 8.210 nan 0.000 0.413 546 A N 1.067 123.843 122.820 -0.073 0.000 1.873 546 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 546 A C 2.449 180.005 177.584 -0.047 0.000 1.193 546 A CA 2.274 54.277 52.037 -0.057 0.000 0.629 546 A CB -0.799 18.163 19.000 -0.064 0.000 0.826 546 A HN 0.392 nan 8.150 nan 0.000 0.447 547 R N -0.458 120.010 120.500 -0.053 0.000 2.120 547 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 547 R C 1.955 178.235 176.300 -0.034 0.000 1.123 547 R CA 1.507 57.583 56.100 -0.040 0.000 0.975 547 R CB -0.357 29.918 30.300 -0.041 0.000 0.866 547 R HN 0.581 nan 8.270 nan 0.000 0.446 548 I N 0.773 121.319 120.570 -0.040 0.000 2.252 548 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 548 I C 2.088 178.189 176.117 -0.027 0.000 1.102 548 I CA 1.414 62.695 61.300 -0.033 0.000 1.385 548 I CB -0.156 37.822 38.000 -0.037 0.000 1.064 548 I HN 0.194 nan 8.210 nan 0.000 0.414 549 K N 0.349 120.732 120.400 -0.029 0.000 2.148 549 K HA -0.183 4.136 4.320 -0.001 0.000 0.204 549 K C 2.344 178.932 176.600 -0.019 0.000 1.050 549 K CA 1.018 57.291 56.287 -0.023 0.000 0.942 549 K CB -0.145 32.340 32.500 -0.024 0.000 0.724 549 K HN 0.026 nan 8.250 nan 0.000 0.446 550 K N 1.092 121.480 120.400 -0.020 0.000 2.001 550 K HA -0.153 4.166 4.320 -0.001 0.000 0.214 550 K C 2.097 178.689 176.600 -0.014 0.000 1.050 550 K CA 1.295 57.572 56.287 -0.016 0.000 0.934 550 K CB -0.602 31.888 32.500 -0.017 0.000 0.718 550 K HN 0.064 nan 8.250 nan 0.000 0.443 551 L N 0.947 122.162 121.223 -0.015 0.000 2.046 551 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 551 L C 2.446 179.309 176.870 -0.011 0.000 1.077 551 L CA 1.638 56.471 54.840 -0.012 0.000 0.747 551 L CB -0.720 41.331 42.059 -0.013 0.000 0.896 551 L HN 0.307 nan 8.230 nan 0.000 0.432 552 I N -0.370 120.192 120.570 -0.012 0.000 2.194 552 I HA -0.318 3.851 4.170 -0.001 0.000 0.246 552 I C 1.796 177.908 176.117 -0.009 0.000 1.093 552 I CA 1.356 62.650 61.300 -0.011 0.000 1.355 552 I CB -0.775 37.218 38.000 -0.012 0.000 1.046 552 I HN 0.295 nan 8.210 nan 0.000 0.413 553 K N 0.000 120.395 120.400 -0.009 0.000 2.780 553 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 553 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 553 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543