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 3ctr_1_A DATA FIRST_RESID 440 DATA SEQUENCE GPLGSDHVLH VTFPKEWKTS DLYQLFSAFG NIQISWIDDT SAFVSLSQPE DATA SEQUENCE QVKIAVNTSK YAESYRIQTY AEYMG 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 440 G HA2 0.000 nan 3.960 nan 0.000 0.000 440 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 440 G C 0.000 174.911 174.900 0.019 0.000 0.000 440 G CA 0.000 45.113 45.100 0.022 0.000 0.000 441 P HA 0.253 nan 4.420 nan 0.000 0.236 441 P C 1.457 178.776 177.300 0.033 0.000 1.177 441 P CA 0.464 63.577 63.100 0.021 0.000 0.773 441 P CB 0.213 31.922 31.700 0.015 0.000 0.878 442 L N -1.416 119.830 121.223 0.039 0.000 2.529 442 L HA 0.299 4.639 4.340 0.000 0.000 0.223 442 L C 1.172 178.078 176.870 0.060 0.000 1.113 442 L CA 0.130 54.999 54.840 0.049 0.000 0.861 442 L CB -0.253 41.837 42.059 0.051 0.000 1.012 442 L HN -0.011 nan 8.230 nan 0.000 0.461 443 G N -0.393 108.444 108.800 0.061 0.000 2.638 443 G HA2 0.474 4.434 3.960 0.000 0.000 0.302 443 G HA3 0.474 4.434 3.960 0.000 0.000 0.302 443 G C -0.913 174.038 174.900 0.085 0.000 1.365 443 G CA -0.269 44.881 45.100 0.083 0.000 0.987 443 G HN -0.011 nan 8.290 nan 0.000 0.495 444 S N 0.979 116.761 115.700 0.136 0.000 2.525 444 S HA 0.593 5.063 4.470 0.000 0.000 0.290 444 S C -0.876 173.802 174.600 0.130 0.000 1.152 444 S CA -0.902 57.359 58.200 0.101 0.000 1.072 444 S CB 2.137 65.426 63.200 0.147 0.000 1.027 444 S HN 0.448 nan 8.310 nan 0.000 0.500 445 D N 2.075 122.443 120.400 -0.055 0.000 2.198 445 D HA 0.363 5.003 4.640 0.000 0.000 0.245 445 D C -0.304 175.856 176.300 -0.233 0.000 1.079 445 D CA -0.098 53.879 54.000 -0.039 0.000 0.854 445 D CB 0.815 41.584 40.800 -0.052 0.000 1.148 445 D HN 0.646 nan 8.370 nan 0.000 0.456 446 H N -0.152 118.875 119.070 -0.072 0.000 2.851 446 H HA 0.419 4.975 4.556 0.000 0.000 0.372 446 H C -0.829 174.426 175.328 -0.121 0.000 1.158 446 H CA -0.835 55.158 56.048 -0.092 0.000 1.159 446 H CB 2.293 31.984 29.762 -0.118 0.000 1.757 446 H HN 0.055 nan 8.280 nan 0.000 0.546 447 V N 4.230 124.145 119.914 0.002 0.000 2.540 447 V HA 0.382 4.502 4.120 0.000 0.000 0.302 447 V C -0.103 176.003 176.094 0.021 0.000 1.035 447 V CA -0.617 61.663 62.300 -0.034 0.000 0.873 447 V CB 1.966 33.731 31.823 -0.097 0.000 0.992 447 V HN 0.440 nan 8.190 nan 0.000 0.428 448 L N 3.058 124.295 121.223 0.024 0.000 2.323 448 L HA 0.632 4.972 4.340 0.000 0.000 0.265 448 L C -0.852 176.161 176.870 0.239 0.000 1.012 448 L CA -0.930 53.967 54.840 0.096 0.000 0.820 448 L CB 2.195 44.252 42.059 -0.003 0.000 1.334 448 L HN 0.705 nan 8.230 nan 0.000 0.427 449 H N 0.404 119.575 119.070 0.167 0.000 2.476 449 H HA 0.660 5.217 4.556 0.001 0.000 0.328 449 H C -1.451 173.920 175.328 0.072 0.000 1.073 449 H CA -0.479 55.634 56.048 0.110 0.000 1.229 449 H CB 1.513 31.335 29.762 0.100 0.000 1.432 449 H HN 0.237 nan 8.280 nan 0.000 0.477 450 V N 5.080 124.741 119.914 -0.421 0.000 2.540 450 V HA 0.365 4.485 4.120 0.000 0.000 0.302 450 V C -0.149 175.709 176.094 -0.394 0.000 1.035 450 V CA -0.817 61.406 62.300 -0.128 0.000 0.873 450 V CB 1.824 33.801 31.823 0.258 0.000 0.992 450 V HN 0.920 nan 8.190 nan 0.000 0.428 451 T N 5.722 120.111 114.554 -0.274 0.000 2.823 451 T HA 0.856 5.206 4.350 0.000 0.000 0.279 451 T C -0.677 173.785 174.700 -0.397 0.000 0.998 451 T CA -0.208 61.610 62.100 -0.470 0.000 0.994 451 T CB 0.968 69.683 68.868 -0.255 0.000 0.960 451 T HN 0.591 nan 8.240 nan 0.000 0.448 452 F N 0.182 119.891 119.950 -0.402 0.000 2.711 452 F HA 0.742 5.269 4.527 0.001 0.000 0.313 452 F C -3.214 172.236 175.800 -0.585 0.000 1.141 452 F CA -3.099 54.437 58.000 -0.772 0.000 0.941 452 F CB -0.058 38.200 39.000 -1.237 0.000 1.349 452 F HN 0.239 nan 8.300 nan 0.000 0.464 453 P HA 0.183 nan 4.420 nan 0.000 0.272 453 P C 0.097 177.437 177.300 0.068 0.000 1.223 453 P CA -0.482 62.514 63.100 -0.174 0.000 0.784 453 P CB 0.913 32.542 31.700 -0.119 0.000 0.923 454 K N 1.142 121.584 120.400 0.069 0.000 2.281 454 K HA -0.195 4.125 4.320 0.000 0.000 0.203 454 K C 0.844 177.556 176.600 0.186 0.000 1.046 454 K CA 1.643 58.007 56.287 0.127 0.000 0.938 454 K CB -0.366 32.164 32.500 0.050 0.000 0.737 454 K HN 0.230 nan 8.250 nan 0.000 0.458 455 E N 0.194 120.516 120.200 0.203 0.000 2.347 455 E HA -0.038 4.312 4.350 0.000 0.000 0.196 455 E C -0.313 176.481 176.600 0.323 0.000 1.008 455 E CA 0.416 56.948 56.400 0.219 0.000 0.852 455 E CB -0.050 29.771 29.700 0.201 0.000 0.783 455 E HN 0.284 nan 8.360 nan 0.000 0.505 456 W N 1.936 123.292 121.300 0.092 0.000 2.158 456 W HA 0.141 4.802 4.660 0.001 0.000 0.339 456 W C 0.799 177.322 176.519 0.007 0.000 1.294 456 W CA -0.177 57.178 57.345 0.018 0.000 1.231 456 W CB 0.430 29.842 29.460 -0.080 0.000 1.143 456 W HN -0.235 nan 8.180 nan 0.000 0.571 457 K N 0.784 121.254 120.400 0.117 0.000 2.316 457 K HA 0.356 4.676 4.320 0.000 0.000 0.234 457 K C 1.147 177.809 176.600 0.103 0.000 1.054 457 K CA -0.650 55.687 56.287 0.082 0.000 0.879 457 K CB 0.206 32.706 32.500 0.000 0.000 1.252 457 K HN 0.260 nan 8.250 nan 0.000 0.471 458 T N 0.967 115.597 114.554 0.127 0.000 2.653 458 T HA -0.192 4.158 4.350 0.000 0.000 0.268 458 T C 1.870 176.380 174.700 -0.316 0.000 1.035 458 T CA 2.522 64.585 62.100 -0.062 0.000 1.154 458 T CB -0.322 68.491 68.868 -0.092 0.000 0.862 458 T HN 0.711 nan 8.240 nan 0.000 0.441 459 S N 2.003 117.615 115.700 -0.147 0.000 2.382 459 S HA -0.179 4.292 4.470 0.000 0.000 0.228 459 S C 1.691 176.210 174.600 -0.135 0.000 1.027 459 S CA 1.208 59.369 58.200 -0.065 0.000 0.991 459 S CB -0.517 62.668 63.200 -0.025 0.000 0.823 459 S HN 0.460 nan 8.310 nan 0.000 0.469 460 D N 1.840 122.072 120.400 -0.280 0.000 2.117 460 D HA -0.020 4.620 4.640 0.000 0.000 0.197 460 D C 2.027 178.062 176.300 -0.440 0.000 0.987 460 D CA 1.152 54.826 54.000 -0.544 0.000 0.829 460 D CB -0.242 39.933 40.800 -1.042 0.000 0.961 460 D HN 0.392 nan 8.370 nan 0.000 0.460 461 L N 0.072 121.138 121.223 -0.263 0.000 2.072 461 L HA -0.175 4.165 4.340 0.000 0.000 0.205 461 L C 2.586 179.573 176.870 0.194 0.000 1.079 461 L CA 0.720 55.545 54.840 -0.026 0.000 0.752 461 L CB -0.407 41.572 42.059 -0.134 0.000 0.906 461 L HN 0.011 nan 8.230 nan 0.000 0.436 462 Y N 0.732 121.054 120.300 0.037 0.000 2.165 462 Y HA -0.291 4.258 4.550 -0.001 0.000 0.286 462 Y C 2.752 178.676 175.900 0.039 0.000 1.155 462 Y CA 1.018 59.155 58.100 0.062 0.000 1.164 462 Y CB -0.901 37.573 38.460 0.024 0.000 0.978 462 Y HN 0.285 nan 8.280 nan 0.000 0.513 463 Q N -0.879 118.986 119.800 0.108 0.000 2.050 463 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 463 Q C 2.323 178.296 176.000 -0.045 0.000 0.980 463 Q CA 1.473 57.273 55.803 -0.005 0.000 0.840 463 Q CB -0.585 28.092 28.738 -0.101 0.000 0.898 463 Q HN 0.353 nan 8.270 nan 0.000 0.424 464 L N -0.184 120.965 121.223 -0.122 0.000 2.043 464 L HA -0.159 4.181 4.340 0.000 0.000 0.212 464 L C 1.185 177.865 176.870 -0.318 0.000 1.075 464 L CA 1.776 56.459 54.840 -0.262 0.000 0.752 464 L CB -0.196 41.650 42.059 -0.355 0.000 0.891 464 L HN 0.129 nan 8.230 nan 0.000 0.432 465 F N -1.053 118.988 119.950 0.151 0.000 2.668 465 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 465 F C 2.089 178.043 175.800 0.257 0.000 1.124 465 F CA 0.332 58.507 58.000 0.291 0.000 1.353 465 F CB -0.553 38.593 39.000 0.245 0.000 0.992 465 F HN 0.111 nan 8.300 nan 0.000 0.524 466 S N -0.298 115.521 115.700 0.197 0.000 2.507 466 S HA -0.134 4.336 4.470 0.000 0.000 0.235 466 S C 2.166 176.769 174.600 0.005 0.000 0.988 466 S CA 0.710 58.967 58.200 0.095 0.000 0.944 466 S CB -0.348 62.868 63.200 0.028 0.000 0.762 466 S HN 0.323 nan 8.310 nan 0.000 0.526 467 A N 0.432 123.191 122.820 -0.102 0.000 2.121 467 A HA 0.339 4.659 4.320 0.000 0.000 0.218 467 A C 0.504 177.797 177.584 -0.486 0.000 1.154 467 A CA 0.328 52.147 52.037 -0.364 0.000 0.679 467 A CB -0.479 18.170 19.000 -0.584 0.000 0.795 467 A HN 0.507 nan 8.150 nan 0.000 0.458 468 F N -1.599 118.398 119.950 0.078 0.000 2.509 468 F HA 0.619 5.145 4.527 -0.000 0.000 0.334 468 F C 1.038 176.861 175.800 0.040 0.000 1.060 468 F CA -0.461 57.579 58.000 0.067 0.000 0.997 468 F CB 0.953 40.014 39.000 0.102 0.000 1.271 468 F HN 0.047 nan 8.300 nan 0.000 0.488 469 G N -0.619 108.327 108.800 0.244 0.000 2.509 469 G HA2 0.314 4.274 3.960 0.000 0.000 0.328 469 G HA3 0.314 4.274 3.960 0.000 0.000 0.328 469 G C -0.494 174.461 174.900 0.091 0.000 1.194 469 G CA -0.892 44.280 45.100 0.120 0.000 0.967 469 G HN 0.736 nan 8.290 nan 0.000 0.488 470 N N -1.193 117.529 118.700 0.038 0.000 2.699 470 N HA -0.215 4.525 4.740 0.000 0.000 0.256 470 N C 0.006 175.524 175.510 0.013 0.000 0.993 470 N CA 0.763 53.823 53.050 0.016 0.000 0.759 470 N CB -1.123 37.377 38.487 0.022 0.000 0.906 470 N HN 0.776 nan 8.380 nan 0.000 0.541 471 I N -0.405 120.172 120.570 0.011 0.000 2.441 471 I HA 0.236 4.406 4.170 0.000 0.000 0.287 471 I C -0.213 175.952 176.117 0.080 0.000 1.049 471 I CA -0.222 61.097 61.300 0.031 0.000 1.381 471 I CB 0.567 38.622 38.000 0.091 0.000 1.409 471 I HN 0.215 nan 8.210 nan 0.000 0.523 472 Q N 7.430 127.248 119.800 0.030 0.000 2.292 472 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 472 Q C -1.252 174.720 176.000 -0.046 0.000 1.024 472 Q CA -0.628 55.199 55.803 0.039 0.000 0.768 472 Q CB 2.804 31.554 28.738 0.020 0.000 1.250 472 Q HN 0.686 nan 8.270 nan 0.000 0.447 473 I N 1.477 121.994 120.570 -0.089 0.000 2.331 473 I HA 0.221 4.391 4.170 0.000 0.000 0.292 473 I C -0.124 175.840 176.117 -0.255 0.000 0.998 473 I CA -0.178 60.932 61.300 -0.317 0.000 1.267 473 I CB 1.534 39.151 38.000 -0.638 0.000 1.386 473 I HN 0.451 nan 8.210 nan 0.000 0.476 474 S N 5.746 121.339 115.700 -0.178 0.000 2.505 474 S HA 0.282 4.752 4.470 0.000 0.000 0.280 474 S C -0.823 173.778 174.600 0.002 0.000 1.197 474 S CA -0.692 57.513 58.200 0.008 0.000 1.138 474 S CB 0.033 63.334 63.200 0.167 0.000 1.010 474 S HN 0.338 nan 8.310 nan 0.000 0.480 475 W N 2.829 124.180 121.300 0.085 0.000 2.223 475 W HA 0.236 4.896 4.660 0.000 0.000 0.334 475 W C 1.183 177.723 176.519 0.034 0.000 1.334 475 W CA -0.323 57.061 57.345 0.066 0.000 1.246 475 W CB 0.035 29.536 29.460 0.068 0.000 1.184 475 W HN 0.540 nan 8.180 nan 0.000 0.563 476 I N 1.019 121.706 120.570 0.195 0.000 2.685 476 I HA -0.043 4.127 4.170 0.000 0.000 0.251 476 I C 0.488 176.659 176.117 0.091 0.000 1.102 476 I CA 0.844 62.186 61.300 0.069 0.000 1.442 476 I CB -0.002 37.926 38.000 -0.120 0.000 1.194 476 I HN 0.466 nan 8.210 nan 0.000 0.448 477 D N -2.124 118.331 120.400 0.092 0.000 3.309 477 D HA 0.073 4.713 4.640 0.000 0.000 0.335 477 D C 0.090 176.438 176.300 0.079 0.000 1.393 477 D CA -0.458 53.575 54.000 0.055 0.000 0.963 477 D CB 0.005 40.802 40.800 -0.006 0.000 1.431 477 D HN -0.294 nan 8.370 nan 0.000 0.583 478 D N -1.182 119.227 120.400 0.014 0.000 2.178 478 D HA 0.010 4.650 4.640 0.000 0.000 0.202 478 D C 1.111 177.438 176.300 0.045 0.000 0.974 478 D CA 2.249 56.270 54.000 0.034 0.000 0.841 478 D CB -0.056 40.742 40.800 -0.004 0.000 0.953 478 D HN 0.541 nan 8.370 nan 0.000 0.478 479 T N -2.853 111.591 114.554 -0.183 0.000 3.288 479 T HA 0.372 4.722 4.350 0.000 0.000 0.293 479 T C 0.132 174.155 174.700 -1.128 0.000 1.008 479 T CA -0.364 61.402 62.100 -0.558 0.000 0.929 479 T CB -0.070 68.587 68.868 -0.353 0.000 1.152 479 T HN 0.022 nan 8.240 nan 0.000 0.517 480 S N -0.295 114.878 115.700 -0.878 0.000 2.567 480 S HA 0.854 5.324 4.470 0.000 0.000 0.270 480 S C -1.359 173.100 174.600 -0.237 0.000 1.152 480 S CA -0.499 57.233 58.200 -0.781 0.000 0.835 480 S CB 1.470 64.363 63.200 -0.512 0.000 1.115 480 S HN 1.238 nan 8.310 nan 0.000 0.459 481 A N 1.105 123.749 122.820 -0.292 0.000 2.604 481 A HA 0.763 5.083 4.320 0.000 0.000 0.295 481 A C -1.521 175.810 177.584 -0.421 0.000 1.067 481 A CA -0.856 51.036 52.037 -0.241 0.000 0.683 481 A CB 0.698 19.562 19.000 -0.226 0.000 1.281 481 A HN 0.777 nan 8.150 nan 0.000 0.407 482 F N 0.484 120.380 119.950 -0.090 0.000 2.375 482 F HA 0.580 5.107 4.527 0.000 0.000 0.333 482 F C 0.361 176.044 175.800 -0.194 0.000 1.104 482 F CA -0.365 57.582 58.000 -0.089 0.000 1.149 482 F CB 1.852 40.834 39.000 -0.029 0.000 1.190 482 F HN 0.265 nan 8.300 nan 0.000 0.533 483 V N 1.913 121.805 119.914 -0.037 0.000 2.531 483 V HA 0.382 4.502 4.120 0.000 0.000 0.301 483 V C -0.578 175.382 176.094 -0.223 0.000 1.034 483 V CA -0.804 61.343 62.300 -0.256 0.000 0.865 483 V CB 1.832 33.282 31.823 -0.622 0.000 0.995 483 V HN 0.823 nan 8.190 nan 0.000 0.424 484 S N 6.062 121.663 115.700 -0.164 0.000 2.549 484 S HA 0.969 5.439 4.470 0.000 0.000 0.297 484 S C -0.800 173.715 174.600 -0.141 0.000 1.115 484 S CA -0.605 57.517 58.200 -0.129 0.000 1.059 484 S CB 1.860 65.017 63.200 -0.072 0.000 1.046 484 S HN 0.941 nan 8.310 nan 0.000 0.506 485 L N -1.124 120.032 121.223 -0.111 0.000 2.765 485 L HA 0.895 5.235 4.340 0.000 0.000 0.263 485 L C -0.609 176.278 176.870 0.028 0.000 1.068 485 L CA -0.846 53.949 54.840 -0.075 0.000 0.903 485 L CB 1.307 43.231 42.059 -0.224 0.000 1.512 485 L HN 0.667 nan 8.230 nan 0.000 0.404 486 S N -0.229 115.531 115.700 0.100 0.000 2.500 486 S HA 0.672 5.142 4.470 0.000 0.000 0.301 486 S C -1.203 173.548 174.600 0.251 0.000 1.092 486 S CA -0.400 57.894 58.200 0.156 0.000 1.030 486 S CB 1.324 64.589 63.200 0.109 0.000 1.031 486 S HN 0.904 nan 8.310 nan 0.000 0.483 487 Q N 4.528 124.492 119.800 0.272 0.000 2.333 487 Q HA 0.522 4.862 4.340 0.000 0.000 0.268 487 Q C -2.724 173.389 176.000 0.188 0.000 1.007 487 Q CA -2.323 53.659 55.803 0.298 0.000 0.810 487 Q CB 1.431 30.322 28.738 0.256 0.000 1.264 487 Q HN 0.332 nan 8.270 nan 0.000 0.452 488 P HA -0.018 nan 4.420 nan 0.000 0.265 488 P C -1.093 176.261 177.300 0.090 0.000 1.193 488 P CA 0.171 63.325 63.100 0.090 0.000 0.765 488 P CB 0.567 32.300 31.700 0.055 0.000 0.823 489 E N 3.442 123.692 120.200 0.083 0.000 2.042 489 E HA 0.058 4.409 4.350 0.000 0.000 0.260 489 E C 0.908 177.545 176.600 0.061 0.000 0.975 489 E CA -0.323 56.124 56.400 0.078 0.000 0.799 489 E CB 0.694 30.441 29.700 0.078 0.000 1.131 489 E HN 0.379 nan 8.360 nan 0.000 0.423 490 Q N 0.910 120.743 119.800 0.054 0.000 2.124 490 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 490 Q C 1.848 177.877 176.000 0.048 0.000 0.977 490 Q CA 0.923 56.754 55.803 0.046 0.000 0.850 490 Q CB -0.000 28.758 28.738 0.034 0.000 0.901 490 Q HN 0.287 nan 8.270 nan 0.000 0.429 491 V N 1.400 121.343 119.914 0.048 0.000 2.295 491 V HA -0.269 3.851 4.120 0.000 0.000 0.246 491 V C 2.239 178.364 176.094 0.051 0.000 1.049 491 V CA 1.916 64.246 62.300 0.049 0.000 1.024 491 V CB -0.417 31.434 31.823 0.048 0.000 0.648 491 V HN 0.327 nan 8.190 nan 0.000 0.447 492 K N -0.321 120.109 120.400 0.050 0.000 2.097 492 K HA -0.091 4.229 4.320 0.000 0.000 0.206 492 K C 1.990 178.618 176.600 0.046 0.000 1.049 492 K CA 1.489 57.802 56.287 0.045 0.000 0.933 492 K CB -0.277 32.249 32.500 0.044 0.000 0.717 492 K HN 0.408 nan 8.250 nan 0.000 0.442 493 I N 0.799 121.402 120.570 0.054 0.000 2.202 493 I HA -0.263 3.907 4.170 0.000 0.000 0.242 493 I C 2.492 178.652 176.117 0.072 0.000 1.091 493 I CA 1.043 62.380 61.300 0.063 0.000 1.368 493 I CB -0.387 37.651 38.000 0.063 0.000 1.058 493 I HN 0.144 nan 8.210 nan 0.000 0.410 494 A N 0.531 123.395 122.820 0.072 0.000 1.908 494 A HA -0.168 4.152 4.320 0.000 0.000 0.218 494 A C 2.453 180.094 177.584 0.094 0.000 1.181 494 A CA 1.884 53.977 52.037 0.092 0.000 0.627 494 A CB -1.026 18.022 19.000 0.081 0.000 0.818 494 A HN 0.234 nan 8.150 nan 0.000 0.445 495 V N 1.116 121.067 119.914 0.063 0.000 2.255 495 V HA -0.312 3.808 4.120 0.000 0.000 0.247 495 V C 2.540 178.630 176.094 -0.007 0.000 1.051 495 V CA 2.278 64.598 62.300 0.035 0.000 1.018 495 V CB -0.976 30.863 31.823 0.027 0.000 0.641 495 V HN 0.770 nan 8.190 nan 0.000 0.445 496 N N -0.059 118.638 118.700 -0.005 0.000 2.069 496 N HA -0.200 4.540 4.740 0.000 0.000 0.191 496 N C 1.786 177.247 175.510 -0.082 0.000 1.031 496 N CA 2.235 55.254 53.050 -0.051 0.000 0.852 496 N CB -0.119 38.364 38.487 -0.006 0.000 1.018 496 N HN 0.494 nan 8.380 nan 0.000 0.423 497 T N 0.275 114.858 114.554 0.049 0.000 2.803 497 T HA -0.131 4.219 4.350 0.000 0.000 0.269 497 T C 2.035 176.771 174.700 0.060 0.000 1.052 497 T CA 1.537 63.736 62.100 0.165 0.000 1.136 497 T CB -0.395 68.597 68.868 0.206 0.000 0.864 497 T HN 0.532 nan 8.240 nan 0.000 0.467 498 S N 2.494 118.165 115.700 -0.048 0.000 2.419 498 S HA -0.200 4.270 4.470 0.000 0.000 0.235 498 S C 1.922 176.276 174.600 -0.409 0.000 1.019 498 S CA 1.310 59.298 58.200 -0.352 0.000 0.982 498 S CB -0.515 62.545 63.200 -0.233 0.000 0.789 498 S HN 0.798 nan 8.310 nan 0.000 0.490 499 K N -0.260 119.945 120.400 -0.325 0.000 2.362 499 K HA -0.083 4.237 4.320 0.000 0.000 0.200 499 K C 1.088 177.485 176.600 -0.337 0.000 1.046 499 K CA 1.129 57.201 56.287 -0.358 0.000 0.952 499 K CB -0.518 31.731 32.500 -0.418 0.000 0.753 499 K HN 0.453 nan 8.250 nan 0.000 0.466 500 Y N 1.240 121.468 120.300 -0.120 0.000 2.511 500 Y HA 0.275 4.825 4.550 0.000 0.000 0.279 500 Y C 0.783 176.629 175.900 -0.090 0.000 1.157 500 Y CA -0.167 57.887 58.100 -0.076 0.000 1.300 500 Y CB 0.335 38.774 38.460 -0.035 0.000 1.052 500 Y HN 0.141 nan 8.280 nan 0.000 0.529 501 A N -0.004 122.770 122.820 -0.077 0.000 2.304 501 A HA 0.447 4.767 4.320 0.000 0.000 0.314 501 A C 0.858 178.352 177.584 -0.151 0.000 1.187 501 A CA -0.551 51.420 52.037 -0.109 0.000 0.810 501 A CB 0.803 19.676 19.000 -0.211 0.000 1.183 501 A HN 0.087 nan 8.150 nan 0.000 0.487 502 E N 1.326 121.500 120.200 -0.043 0.000 2.106 502 E HA -0.138 4.212 4.350 0.000 0.000 0.192 502 E C 2.240 178.832 176.600 -0.013 0.000 0.984 502 E CA 1.732 58.112 56.400 -0.033 0.000 0.806 502 E CB -0.202 29.497 29.700 -0.001 0.000 0.750 502 E HN 0.837 nan 8.360 nan 0.000 0.458 503 S N -0.209 115.517 115.700 0.042 0.000 2.423 503 S HA -0.122 4.348 4.470 0.000 0.000 0.231 503 S C 0.817 175.513 174.600 0.160 0.000 1.014 503 S CA 0.663 58.925 58.200 0.103 0.000 0.965 503 S CB -0.427 62.860 63.200 0.145 0.000 0.785 503 S HN 0.320 nan 8.310 nan 0.000 0.495 504 Y N -0.288 120.020 120.300 0.013 0.000 2.562 504 Y HA 0.800 5.350 4.550 0.000 0.000 0.345 504 Y C -0.721 175.183 175.900 0.007 0.000 1.045 504 Y CA -1.741 56.364 58.100 0.010 0.000 1.028 504 Y CB 1.185 39.652 38.460 0.011 0.000 1.297 504 Y HN 0.060 nan 8.280 nan 0.000 0.463 505 R N 3.850 124.360 120.500 0.016 0.000 2.533 505 R HA 0.667 5.007 4.340 0.000 0.000 0.288 505 R C -2.112 174.231 176.300 0.071 0.000 1.039 505 R CA -0.618 55.442 56.100 -0.065 0.000 0.909 505 R CB 1.466 31.731 30.300 -0.059 0.000 1.195 505 R HN 0.933 nan 8.270 nan 0.000 0.438 506 I N 4.687 125.298 120.570 0.067 0.000 2.377 506 I HA 0.306 4.476 4.170 0.000 0.000 0.293 506 I C -0.210 175.933 176.117 0.043 0.000 0.987 506 I CA -0.533 60.821 61.300 0.089 0.000 1.185 506 I CB 1.802 39.881 38.000 0.131 0.000 1.341 506 I HN 0.611 nan 8.210 nan 0.000 0.455 507 Q N 3.855 123.682 119.800 0.045 0.000 2.456 507 Q HA 0.532 4.872 4.340 0.000 0.000 0.283 507 Q C -0.833 175.204 176.000 0.061 0.000 1.084 507 Q CA -0.958 54.871 55.803 0.044 0.000 0.801 507 Q CB 2.013 30.779 28.738 0.045 0.000 1.434 507 Q HN 0.660 nan 8.270 nan 0.000 0.419 508 T N -1.410 113.186 114.554 0.070 0.000 2.813 508 T HA 0.056 4.406 4.350 0.000 0.000 0.297 508 T C 0.667 175.454 174.700 0.145 0.000 1.036 508 T CA -0.236 61.926 62.100 0.103 0.000 1.044 508 T CB 0.351 69.275 68.868 0.094 0.000 0.993 508 T HN 0.649 nan 8.240 nan 0.000 0.535 509 Y N 1.761 122.105 120.300 0.074 0.000 2.165 509 Y HA -0.058 4.492 4.550 0.000 0.000 0.286 509 Y C 2.713 178.712 175.900 0.165 0.000 1.155 509 Y CA 2.110 60.286 58.100 0.128 0.000 1.164 509 Y CB -0.957 37.553 38.460 0.083 0.000 0.978 509 Y HN 0.858 nan 8.280 nan 0.000 0.513 510 A N 0.345 123.291 122.820 0.211 0.000 1.883 510 A HA -0.264 4.056 4.320 0.000 0.000 0.217 510 A C 2.023 179.619 177.584 0.021 0.000 1.186 510 A CA 2.138 54.240 52.037 0.107 0.000 0.624 510 A CB -0.761 18.300 19.000 0.102 0.000 0.822 510 A HN 0.668 nan 8.150 nan 0.000 0.444 511 E N -1.632 118.588 120.200 0.034 0.000 2.106 511 E HA -0.213 4.137 4.350 0.000 0.000 0.192 511 E C 1.881 178.472 176.600 -0.014 0.000 0.984 511 E CA 1.392 57.796 56.400 0.007 0.000 0.806 511 E CB -0.417 29.296 29.700 0.022 0.000 0.750 511 E HN 0.818 nan 8.360 nan 0.000 0.458 512 Y N 1.441 121.655 120.300 -0.144 0.000 2.207 512 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 512 Y C 2.050 177.812 175.900 -0.230 0.000 1.156 512 Y CA 1.432 59.412 58.100 -0.200 0.000 1.182 512 Y CB -0.020 38.268 38.460 -0.287 0.000 0.979 512 Y HN -0.065 nan 8.280 nan 0.000 0.521 513 M N 0.453 119.782 119.600 -0.452 0.000 2.064 513 M HA 0.047 4.528 4.480 0.000 0.000 0.260 513 M C 1.624 177.764 176.300 -0.267 0.000 1.073 513 M CA 1.243 56.284 55.300 -0.432 0.000 1.124 513 M CB -1.933 30.529 32.600 -0.230 0.000 1.326 513 M HN 0.280 nan 8.290 nan 0.000 0.410 514 G N 0.000 108.707 108.800 -0.155 0.000 5.446 514 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 514 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 514 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 514 G HN 0.000 nan 8.290 nan 0.000 0.925