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 3mdb_1_B DATA FIRST_RESID 448 DATA SEQUENCE CFLVNLNADP ALNELLVYYL KEHTLIGSAN SQDIQLCGMG ILPEHCIIDI DATA SEQUENCE TSXXXVMLTP QKNTRTFVNG SSVSSPIQLH HGDRILWGNN HFFRLNLP 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 448 C HA 0.000 nan 4.460 nan 0.000 0.325 448 C C 0.000 175.067 174.990 0.129 0.000 1.270 448 C CA 0.000 59.099 59.018 0.135 0.000 1.963 448 C CB 0.000 27.806 27.740 0.110 0.000 2.134 449 F N 3.110 123.091 119.950 0.053 0.000 2.643 449 F HA 0.871 5.398 4.527 -0.000 0.000 0.314 449 F C -1.252 174.535 175.800 -0.022 0.000 1.096 449 F CA -1.450 56.529 58.000 -0.036 0.000 0.953 449 F CB 1.056 39.906 39.000 -0.251 0.000 1.345 449 F HN 0.511 nan 8.300 nan 0.000 0.468 450 L N 1.828 123.039 121.223 -0.020 0.000 2.309 450 L HA 0.722 5.062 4.340 -0.000 0.000 0.282 450 L C -0.533 176.415 176.870 0.131 0.000 1.036 450 L CA -1.132 53.713 54.840 0.008 0.000 0.806 450 L CB 1.679 43.651 42.059 -0.146 0.000 1.220 450 L HN 0.681 nan 8.230 nan 0.000 0.429 451 V N 2.029 122.044 119.914 0.168 0.000 2.398 451 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 451 V C 0.087 176.363 176.094 0.304 0.000 1.026 451 V CA -0.763 61.658 62.300 0.202 0.000 0.868 451 V CB 1.632 33.486 31.823 0.051 0.000 0.982 451 V HN 0.667 nan 8.190 nan 0.000 0.443 452 N N 4.025 122.940 118.700 0.358 0.000 2.406 452 N HA 0.167 4.906 4.740 -0.000 0.000 0.265 452 N C 0.758 176.214 175.510 -0.090 0.000 1.203 452 N CA 0.113 53.181 53.050 0.030 0.000 0.945 452 N CB 0.620 39.231 38.487 0.206 0.000 1.165 452 N HN 0.652 nan 8.380 nan 0.000 0.485 453 L N 2.358 123.434 121.223 -0.245 0.000 2.362 453 L HA -0.029 4.310 4.340 -0.000 0.000 0.219 453 L C 1.157 177.993 176.870 -0.056 0.000 1.134 453 L CA 0.548 55.293 54.840 -0.159 0.000 0.807 453 L CB -0.144 41.736 42.059 -0.298 0.000 0.927 453 L HN 0.515 nan 8.230 nan 0.000 0.447 454 N N 0.158 118.812 118.700 -0.077 0.000 2.356 454 N HA 0.103 4.843 4.740 -0.000 0.000 0.178 454 N C 0.764 176.266 175.510 -0.013 0.000 1.075 454 N CA 0.308 53.338 53.050 -0.034 0.000 0.889 454 N CB 0.173 38.626 38.487 -0.056 0.000 0.999 454 N HN 0.104 nan 8.380 nan 0.000 0.464 455 A N 1.426 124.248 122.820 0.003 0.000 2.537 455 A HA -0.033 4.287 4.320 -0.000 0.000 0.260 455 A C 0.037 177.637 177.584 0.026 0.000 1.082 455 A CA 0.091 52.153 52.037 0.041 0.000 0.765 455 A CB -0.181 18.872 19.000 0.088 0.000 1.019 455 A HN 0.027 nan 8.150 nan 0.000 0.507 456 D N 4.045 124.459 120.400 0.023 0.000 2.339 456 D HA 0.294 4.934 4.640 -0.000 0.000 0.241 456 D C -1.556 174.754 176.300 0.017 0.000 1.183 456 D CA -1.992 52.017 54.000 0.016 0.000 0.859 456 D CB 1.209 42.016 40.800 0.012 0.000 1.067 456 D HN 0.188 nan 8.370 nan 0.000 0.484 457 P HA -0.087 nan 4.420 nan 0.000 0.218 457 P C 1.032 178.339 177.300 0.012 0.000 1.148 457 P CA 1.038 64.147 63.100 0.014 0.000 0.822 457 P CB 0.151 31.858 31.700 0.011 0.000 0.784 458 A N -0.935 121.891 122.820 0.010 0.000 2.076 458 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 458 A C 1.208 178.798 177.584 0.010 0.000 1.160 458 A CA 1.145 53.188 52.037 0.008 0.000 0.653 458 A CB -1.162 17.842 19.000 0.007 0.000 0.801 458 A HN 0.150 nan 8.150 nan 0.000 0.455 459 L N -2.851 118.379 121.223 0.012 0.000 2.358 459 L HA 0.397 4.737 4.340 -0.000 0.000 0.268 459 L C 1.050 177.930 176.870 0.015 0.000 1.032 459 L CA -0.164 54.684 54.840 0.014 0.000 0.805 459 L CB 0.806 42.875 42.059 0.016 0.000 1.253 459 L HN 0.261 nan 8.230 nan 0.000 0.452 460 N N 0.327 119.036 118.700 0.015 0.000 3.127 460 N HA 0.342 5.082 4.740 -0.000 0.000 0.317 460 N C 0.085 175.607 175.510 0.019 0.000 1.242 460 N CA 0.420 53.478 53.050 0.015 0.000 1.203 460 N CB -0.668 37.826 38.487 0.012 0.000 1.462 460 N HN 0.716 nan 8.380 nan 0.000 0.546 461 E N 0.809 121.024 120.200 0.025 0.000 2.167 461 E HA 0.521 4.871 4.350 -0.000 0.000 0.284 461 E C 0.103 176.728 176.600 0.043 0.000 1.016 461 E CA -0.860 55.563 56.400 0.040 0.000 0.817 461 E CB 0.924 30.650 29.700 0.043 0.000 1.080 461 E HN 0.678 nan 8.360 nan 0.000 0.397 462 L N 3.050 124.299 121.223 0.043 0.000 2.615 462 L HA 0.061 4.401 4.340 -0.000 0.000 0.271 462 L C 0.847 177.751 176.870 0.056 0.000 1.183 462 L CA 0.314 55.149 54.840 -0.009 0.000 0.933 462 L CB 0.625 42.626 42.059 -0.096 0.000 1.199 462 L HN 0.747 nan 8.230 nan 0.000 0.487 463 L N 5.405 126.637 121.223 0.015 0.000 2.408 463 L HA 0.267 4.607 4.340 -0.000 0.000 0.215 463 L C 0.081 177.005 176.870 0.089 0.000 1.081 463 L CA 0.675 55.562 54.840 0.077 0.000 0.840 463 L CB 0.464 42.542 42.059 0.031 0.000 1.002 463 L HN 0.408 nan 8.230 nan 0.000 0.468 464 V N -0.530 119.324 119.914 -0.100 0.000 2.495 464 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 464 V C -1.337 174.517 176.094 -0.401 0.000 1.031 464 V CA -0.676 61.500 62.300 -0.207 0.000 0.871 464 V CB 1.382 32.994 31.823 -0.352 0.000 0.988 464 V HN -0.019 nan 8.190 nan 0.000 0.432 465 Y N 3.806 123.977 120.300 -0.216 0.000 2.363 465 Y HA 0.561 5.111 4.550 -0.000 0.000 0.325 465 Y C -0.203 175.580 175.900 -0.194 0.000 0.984 465 Y CA -0.888 57.128 58.100 -0.140 0.000 1.248 465 Y CB 1.002 39.398 38.460 -0.106 0.000 1.116 465 Y HN 0.546 nan 8.280 nan 0.000 0.470 466 Y N 2.735 123.083 120.300 0.080 0.000 2.314 466 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 466 Y C 0.423 176.350 175.900 0.045 0.000 1.266 466 Y CA -0.262 57.868 58.100 0.051 0.000 1.391 466 Y CB 0.633 39.106 38.460 0.022 0.000 1.306 466 Y HN 0.365 nan 8.280 nan 0.000 0.558 467 L N 1.241 122.578 121.223 0.190 0.000 2.298 467 L HA 0.770 5.109 4.340 -0.000 0.000 0.268 467 L C 0.167 177.091 176.870 0.089 0.000 1.010 467 L CA -1.097 53.803 54.840 0.100 0.000 0.812 467 L CB 1.168 43.264 42.059 0.062 0.000 1.331 467 L HN 0.652 nan 8.230 nan 0.000 0.450 468 K N -0.480 119.952 120.400 0.054 0.000 2.307 468 K HA 0.672 4.992 4.320 -0.000 0.000 0.239 468 K C 0.631 177.262 176.600 0.051 0.000 1.083 468 K CA 0.270 56.588 56.287 0.052 0.000 0.913 468 K CB -0.143 32.388 32.500 0.050 0.000 1.322 468 K HN 0.694 nan 8.250 nan 0.000 0.514 469 E N -0.373 119.865 120.200 0.063 0.000 2.107 469 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 469 E C 0.444 177.117 176.600 0.122 0.000 0.982 469 E CA 1.841 58.285 56.400 0.074 0.000 0.809 469 E CB -0.263 29.476 29.700 0.066 0.000 0.756 469 E HN 0.666 nan 8.360 nan 0.000 0.459 470 H N -0.535 118.537 119.070 0.003 0.000 2.708 470 H HA 0.494 5.050 4.556 -0.000 0.000 0.320 470 H C -1.350 173.974 175.328 -0.007 0.000 0.991 470 H CA -0.277 55.769 56.048 -0.003 0.000 1.243 470 H CB 1.641 31.399 29.762 -0.007 0.000 1.446 470 H HN 0.076 nan 8.280 nan 0.000 0.502 471 T N 6.757 121.189 114.554 -0.203 0.000 2.864 471 T HA 0.302 4.652 4.350 -0.000 0.000 0.310 471 T C -0.042 174.526 174.700 -0.221 0.000 1.040 471 T CA -0.741 61.275 62.100 -0.141 0.000 0.977 471 T CB 0.261 69.079 68.868 -0.083 0.000 0.976 471 T HN 0.383 nan 8.240 nan 0.000 0.459 472 L N 4.301 125.422 121.223 -0.169 0.000 2.319 472 L HA 0.527 4.867 4.340 -0.000 0.000 0.280 472 L C -0.160 176.595 176.870 -0.191 0.000 1.099 472 L CA -0.477 54.263 54.840 -0.167 0.000 0.828 472 L CB 0.462 42.469 42.059 -0.087 0.000 1.150 472 L HN 0.512 nan 8.230 nan 0.000 0.442 473 I N 2.507 122.922 120.570 -0.258 0.000 2.465 473 I HA 0.811 4.981 4.170 -0.000 0.000 0.291 473 I C 0.414 176.344 176.117 -0.311 0.000 1.014 473 I CA -0.217 60.855 61.300 -0.379 0.000 1.093 473 I CB 1.992 39.577 38.000 -0.691 0.000 1.267 473 I HN 0.755 nan 8.210 nan 0.000 0.431 474 G N 2.457 111.084 108.800 -0.290 0.000 2.327 474 G HA2 0.138 4.098 3.960 -0.000 0.000 0.291 474 G HA3 0.138 4.098 3.960 -0.000 0.000 0.291 474 G C -0.032 174.765 174.900 -0.171 0.000 1.290 474 G CA 0.077 45.060 45.100 -0.195 0.000 0.857 474 G HN 0.533 nan 8.290 nan 0.000 0.520 475 S N -0.756 114.878 115.700 -0.110 0.000 2.528 475 S HA 0.534 5.003 4.470 -0.000 0.000 0.219 475 S C 1.314 175.885 174.600 -0.048 0.000 0.985 475 S CA 1.180 59.333 58.200 -0.079 0.000 0.914 475 S CB 0.098 63.269 63.200 -0.047 0.000 0.776 475 S HN 1.926 nan 8.310 nan 0.000 0.526 476 A N 2.558 125.351 122.820 -0.044 0.000 2.445 476 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 476 A C 1.161 178.729 177.584 -0.028 0.000 1.075 476 A CA -0.425 51.595 52.037 -0.028 0.000 0.777 476 A CB 0.086 19.071 19.000 -0.024 0.000 1.013 476 A HN 0.391 nan 8.150 nan 0.000 0.493 477 N N 1.175 119.865 118.700 -0.015 0.000 2.223 477 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 477 N C 1.869 177.373 175.510 -0.011 0.000 1.016 477 N CA 1.606 54.650 53.050 -0.010 0.000 0.863 477 N CB -0.287 38.199 38.487 -0.003 0.000 0.983 477 N HN 0.801 nan 8.380 nan 0.000 0.429 478 S N 0.487 116.180 115.700 -0.012 0.000 2.442 478 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 478 S C 0.922 175.511 174.600 -0.017 0.000 1.007 478 S CA 0.541 58.735 58.200 -0.010 0.000 0.965 478 S CB -0.101 63.094 63.200 -0.008 0.000 0.773 478 S HN 0.175 nan 8.310 nan 0.000 0.504 479 Q N 1.915 121.694 119.800 -0.034 0.000 2.373 479 Q HA 0.229 4.569 4.340 -0.000 0.000 0.255 479 Q C 0.523 176.496 176.000 -0.045 0.000 0.980 479 Q CA -0.036 55.733 55.803 -0.056 0.000 0.882 479 Q CB 0.469 29.150 28.738 -0.095 0.000 1.249 479 Q HN 0.340 nan 8.270 nan 0.000 0.438 480 D N 1.134 121.503 120.400 -0.051 0.000 2.084 480 D HA -0.039 4.601 4.640 -0.000 0.000 0.196 480 D C 0.355 176.645 176.300 -0.017 0.000 0.985 480 D CA 1.233 55.218 54.000 -0.025 0.000 0.826 480 D CB 0.382 41.167 40.800 -0.024 0.000 0.978 480 D HN 0.445 nan 8.370 nan 0.000 0.456 481 I N 1.644 122.166 120.570 -0.080 0.000 2.347 481 I HA 0.108 4.278 4.170 -0.000 0.000 0.283 481 I C 0.178 176.197 176.117 -0.163 0.000 1.058 481 I CA -0.332 60.909 61.300 -0.098 0.000 1.202 481 I CB 1.150 39.012 38.000 -0.230 0.000 1.386 481 I HN -0.199 nan 8.210 nan 0.000 0.475 482 Q N 7.214 126.967 119.800 -0.077 0.000 2.344 482 Q HA 0.369 4.709 4.340 -0.000 0.000 0.253 482 Q C -1.180 174.739 176.000 -0.135 0.000 1.050 482 Q CA -0.333 55.412 55.803 -0.096 0.000 0.912 482 Q CB 0.671 29.391 28.738 -0.030 0.000 1.258 482 Q HN 0.634 nan 8.270 nan 0.000 0.443 483 L N 4.629 125.695 121.223 -0.262 0.000 2.277 483 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 483 L C -0.812 175.873 176.870 -0.308 0.000 1.028 483 L CA -0.817 53.758 54.840 -0.442 0.000 0.835 483 L CB 1.089 42.683 42.059 -0.776 0.000 1.215 483 L HN 0.664 nan 8.230 nan 0.000 0.425 484 C N 3.030 122.267 119.300 -0.104 0.000 2.295 484 C HA 0.951 5.411 4.460 -0.000 0.000 0.331 484 C C 0.810 175.928 174.990 0.214 0.000 1.280 484 C CA -0.455 58.580 59.018 0.028 0.000 1.746 484 C CB 0.311 28.075 27.740 0.039 0.000 2.328 484 C HN 1.018 nan 8.230 nan 0.000 0.521 485 G N 2.864 111.795 108.800 0.218 0.000 2.328 485 G HA2 0.368 4.328 3.960 -0.000 0.000 0.299 485 G HA3 0.368 4.328 3.960 -0.000 0.000 0.299 485 G C -1.214 173.774 174.900 0.148 0.000 1.435 485 G CA -0.889 44.360 45.100 0.248 0.000 0.865 485 G HN 0.737 nan 8.290 nan 0.000 0.601 486 M N 1.073 120.719 119.600 0.077 0.000 2.248 486 M HA 0.413 4.893 4.480 -0.000 0.000 0.345 486 M C 1.490 177.844 176.300 0.090 0.000 1.243 486 M CA 2.430 57.767 55.300 0.062 0.000 1.090 486 M CB 0.337 32.955 32.600 0.030 0.000 1.683 486 M HN 2.392 nan 8.290 nan 0.000 0.450 487 G N 4.107 112.963 108.800 0.093 0.000 2.176 487 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.253 487 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.253 487 G C -0.128 174.857 174.900 0.142 0.000 0.979 487 G CA -0.041 45.137 45.100 0.130 0.000 0.641 487 G HN 0.601 nan 8.290 nan 0.000 0.530 488 I N 1.004 121.609 120.570 0.058 0.000 2.577 488 I HA 0.560 4.730 4.170 -0.000 0.000 0.305 488 I C 0.868 177.035 176.117 0.083 0.000 0.986 488 I CA -0.944 60.306 61.300 -0.084 0.000 1.189 488 I CB 1.373 39.246 38.000 -0.212 0.000 1.355 488 I HN -0.028 nan 8.210 nan 0.000 0.476 489 L N 5.780 127.143 121.223 0.233 0.000 2.334 489 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 489 L C -1.341 175.562 176.870 0.055 0.000 1.020 489 L CA -1.565 53.364 54.840 0.148 0.000 0.812 489 L CB 1.611 43.760 42.059 0.151 0.000 1.264 489 L HN 0.251 nan 8.230 nan 0.000 0.439 490 P HA -0.222 nan 4.420 nan 0.000 0.222 490 P C -0.456 176.834 177.300 -0.017 0.000 1.159 490 P CA 1.606 64.704 63.100 -0.002 0.000 0.920 490 P CB 0.077 31.778 31.700 0.001 0.000 0.793 491 E N -2.880 117.314 120.200 -0.009 0.000 2.279 491 E HA 0.270 4.620 4.350 -0.000 0.000 0.252 491 E C -0.064 176.522 176.600 -0.024 0.000 0.894 491 E CA -0.508 55.873 56.400 -0.030 0.000 0.785 491 E CB 0.994 30.674 29.700 -0.034 0.000 1.237 491 E HN 0.137 nan 8.360 nan 0.000 0.418 492 H N 2.038 121.009 119.070 -0.166 0.000 2.406 492 H HA 0.294 4.850 4.556 -0.000 0.000 0.304 492 H C -0.510 174.709 175.328 -0.183 0.000 1.042 492 H CA 0.723 56.665 56.048 -0.177 0.000 1.360 492 H CB 0.984 30.587 29.762 -0.265 0.000 1.448 492 H HN 0.584 nan 8.280 nan 0.000 0.553 493 C N 1.028 120.225 119.300 -0.172 0.000 2.891 493 C HA 0.537 4.997 4.460 -0.000 0.000 0.342 493 C C -1.283 173.601 174.990 -0.176 0.000 1.126 493 C CA -0.867 58.047 59.018 -0.173 0.000 1.322 493 C CB -0.131 27.485 27.740 -0.207 0.000 1.763 493 C HN 0.413 nan 8.230 nan 0.000 0.491 494 I N 5.284 125.782 120.570 -0.120 0.000 2.493 494 I HA 0.564 4.734 4.170 -0.000 0.000 0.298 494 I C -0.433 175.618 176.117 -0.111 0.000 0.998 494 I CA -0.548 60.649 61.300 -0.172 0.000 1.137 494 I CB 1.702 39.583 38.000 -0.197 0.000 1.310 494 I HN 0.478 nan 8.210 nan 0.000 0.445 495 I N 4.845 125.328 120.570 -0.144 0.000 2.466 495 I HA 0.270 4.439 4.170 -0.000 0.000 0.279 495 I C -1.002 175.064 176.117 -0.086 0.000 1.033 495 I CA -0.449 60.813 61.300 -0.063 0.000 1.123 495 I CB 1.196 39.193 38.000 -0.006 0.000 1.237 495 I HN 0.485 nan 8.210 nan 0.000 0.460 496 D N 6.593 126.966 120.400 -0.045 0.000 2.277 496 D HA 0.611 5.251 4.640 -0.000 0.000 0.250 496 D C -0.162 176.150 176.300 0.020 0.000 1.032 496 D CA -0.176 53.829 54.000 0.008 0.000 0.947 496 D CB 2.651 43.490 40.800 0.065 0.000 1.159 496 D HN 0.245 nan 8.370 nan 0.000 0.460 497 I N 0.144 120.737 120.570 0.038 0.000 2.797 497 I HA 0.230 4.400 4.170 -0.000 0.000 0.307 497 I C 0.424 176.560 176.117 0.032 0.000 1.033 497 I CA -0.608 60.710 61.300 0.030 0.000 1.071 497 I CB 2.212 40.231 38.000 0.032 0.000 1.255 497 I HN 0.057 nan 8.210 nan 0.000 0.445 498 T N 2.474 117.042 114.554 0.023 0.000 2.928 498 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 498 T C 0.345 175.057 174.700 0.020 0.000 1.008 498 T CA -0.318 61.795 62.100 0.021 0.000 1.057 498 T CB 1.551 70.429 68.868 0.017 0.000 1.018 498 T HN 0.816 nan 8.240 nan 0.000 0.493 504 M N 4.761 124.342 119.600 -0.032 0.000 1.980 504 M HA 0.561 5.041 4.480 -0.000 0.000 0.282 504 M C -1.074 175.222 176.300 -0.007 0.000 0.878 504 M CA -0.148 55.137 55.300 -0.026 0.000 0.900 504 M CB 1.169 33.762 32.600 -0.012 0.000 1.577 504 M HN 0.741 nan 8.290 nan 0.000 0.396 505 L N 2.815 124.040 121.223 0.003 0.000 2.426 505 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 505 L C -0.509 176.379 176.870 0.031 0.000 1.169 505 L CA 0.476 55.341 54.840 0.042 0.000 0.836 505 L CB 0.844 42.953 42.059 0.083 0.000 1.112 505 L HN 0.742 nan 8.230 nan 0.000 0.465 506 T N 6.014 120.586 114.554 0.030 0.000 3.050 506 T HA 0.544 4.894 4.350 -0.000 0.000 0.310 506 T C -2.644 172.059 174.700 0.004 0.000 0.978 506 T CA -1.341 60.767 62.100 0.013 0.000 1.013 506 T CB 1.318 70.186 68.868 -0.000 0.000 1.000 506 T HN 0.507 nan 8.240 nan 0.000 0.447 507 P HA 0.391 nan 4.420 nan 0.000 0.302 507 P C -0.515 176.731 177.300 -0.091 0.000 1.307 507 P CA -0.574 62.501 63.100 -0.041 0.000 0.754 507 P CB 0.727 32.413 31.700 -0.023 0.000 1.298 508 Q N -0.491 119.211 119.800 -0.163 0.000 2.204 508 Q HA 0.288 4.628 4.340 -0.000 0.000 0.254 508 Q C -0.015 175.920 176.000 -0.108 0.000 0.981 508 Q CA -0.674 55.050 55.803 -0.132 0.000 0.897 508 Q CB 1.179 29.822 28.738 -0.158 0.000 1.273 508 Q HN 0.312 nan 8.270 nan 0.000 0.464 509 K N 1.508 121.865 120.400 -0.071 0.000 2.336 509 K HA 0.023 4.343 4.320 -0.000 0.000 0.262 509 K C 0.287 176.856 176.600 -0.051 0.000 0.992 509 K CA -0.133 56.123 56.287 -0.052 0.000 0.927 509 K CB 0.300 32.780 32.500 -0.034 0.000 0.956 509 K HN 0.538 nan 8.250 nan 0.000 0.495 510 N N -0.194 118.485 118.700 -0.035 0.000 2.778 510 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 510 N C -0.696 174.807 175.510 -0.012 0.000 1.069 510 N CA 1.791 54.830 53.050 -0.018 0.000 0.831 510 N CB -1.543 36.940 38.487 -0.006 0.000 1.142 510 N HN 0.852 nan 8.380 nan 0.000 0.573 511 T N -2.931 111.596 114.554 -0.044 0.000 2.758 511 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 511 T C 0.475 175.178 174.700 0.004 0.000 0.981 511 T CA -0.341 61.740 62.100 -0.032 0.000 0.965 511 T CB 1.591 70.304 68.868 -0.260 0.000 0.927 511 T HN 0.455 nan 8.240 nan 0.000 0.448 512 R N 2.361 122.913 120.500 0.086 0.000 2.370 512 R HA 0.601 4.941 4.340 -0.000 0.000 0.309 512 R C 0.177 176.543 176.300 0.109 0.000 1.059 512 R CA -0.479 55.646 56.100 0.041 0.000 0.981 512 R CB -0.782 29.622 30.300 0.174 0.000 0.972 512 R HN 0.922 nan 8.270 nan 0.000 0.437 513 T N 1.891 116.346 114.554 -0.166 0.000 2.952 513 T HA 0.662 5.012 4.350 -0.000 0.000 0.305 513 T C -1.276 173.208 174.700 -0.361 0.000 1.064 513 T CA -0.350 61.737 62.100 -0.021 0.000 1.008 513 T CB 0.997 69.929 68.868 0.107 0.000 1.078 513 T HN 0.426 nan 8.240 nan 0.000 0.459 514 F N 1.287 121.238 119.950 0.002 0.000 2.507 514 F HA 0.612 5.139 4.527 -0.000 0.000 0.328 514 F C -0.298 175.476 175.800 -0.044 0.000 1.136 514 F CA -1.062 56.932 58.000 -0.011 0.000 0.930 514 F CB 1.785 40.782 39.000 -0.004 0.000 1.166 514 F HN 0.237 nan 8.300 nan 0.000 0.436 515 V N 3.648 123.627 119.914 0.108 0.000 2.417 515 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 515 V C -0.042 176.106 176.094 0.090 0.000 1.024 515 V CA -1.204 61.129 62.300 0.055 0.000 0.861 515 V CB 1.327 33.161 31.823 0.017 0.000 0.985 515 V HN 0.826 nan 8.190 nan 0.000 0.436 516 N N 4.167 122.916 118.700 0.081 0.000 2.699 516 N HA -0.229 4.511 4.740 -0.000 0.000 0.256 516 N C 1.262 176.830 175.510 0.097 0.000 0.993 516 N CA 1.369 54.467 53.050 0.080 0.000 0.759 516 N CB -0.896 37.624 38.487 0.055 0.000 0.906 516 N HN 1.498 nan 8.380 nan 0.000 0.541 517 G N -2.088 106.789 108.800 0.128 0.000 2.189 517 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.267 517 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.267 517 G C 0.064 175.079 174.900 0.193 0.000 0.975 517 G CA 0.725 45.888 45.100 0.104 0.000 0.644 517 G HN 0.573 nan 8.290 nan 0.000 0.537 518 S N -0.342 115.488 115.700 0.216 0.000 2.472 518 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 518 S C 0.328 175.022 174.600 0.157 0.000 1.099 518 S CA 0.260 58.575 58.200 0.193 0.000 1.077 518 S CB 1.813 65.069 63.200 0.093 0.000 1.031 518 S HN 0.774 nan 8.310 nan 0.000 0.487 519 S N 1.816 117.543 115.700 0.046 0.000 2.568 519 S HA 0.357 4.827 4.470 -0.000 0.000 0.282 519 S C -0.603 173.867 174.600 -0.216 0.000 1.338 519 S CA -0.220 57.767 58.200 -0.354 0.000 1.045 519 S CB 0.093 63.119 63.200 -0.290 0.000 0.873 519 S HN 0.503 nan 8.310 nan 0.000 0.516 520 V N 3.397 123.147 119.914 -0.274 0.000 2.532 520 V HA 0.644 4.764 4.120 -0.000 0.000 0.294 520 V C 0.478 176.500 176.094 -0.120 0.000 1.036 520 V CA -0.108 62.111 62.300 -0.135 0.000 0.876 520 V CB 0.995 32.770 31.823 -0.080 0.000 1.012 520 V HN 1.006 nan 8.190 nan 0.000 0.432 521 S N 2.677 118.326 115.700 -0.084 0.000 2.711 521 S HA 0.695 5.165 4.470 -0.000 0.000 0.247 521 S C 0.208 174.783 174.600 -0.042 0.000 1.079 521 S CA 0.274 58.434 58.200 -0.067 0.000 1.050 521 S CB 0.314 63.475 63.200 -0.065 0.000 0.885 521 S HN 1.102 nan 8.310 nan 0.000 0.498 522 S N -0.601 115.080 115.700 -0.032 0.000 2.608 522 S HA 0.592 5.062 4.470 -0.000 0.000 0.285 522 S C -3.604 170.990 174.600 -0.010 0.000 1.108 522 S CA -1.061 57.128 58.200 -0.019 0.000 0.858 522 S CB -0.015 63.175 63.200 -0.016 0.000 1.077 522 S HN -0.039 nan 8.310 nan 0.000 0.450 523 P HA 0.399 nan 4.420 nan 0.000 0.264 523 P C -0.753 176.547 177.300 0.001 0.000 1.173 523 P CA 0.249 63.349 63.100 0.000 0.000 0.761 523 P CB 0.192 31.892 31.700 0.001 0.000 0.794 524 I N 0.618 121.187 120.570 -0.001 0.000 2.787 524 I HA 0.166 4.336 4.170 -0.000 0.000 0.294 524 I C -0.845 175.256 176.117 -0.027 0.000 1.365 524 I CA -0.831 60.467 61.300 -0.003 0.000 1.029 524 I CB 2.078 40.082 38.000 0.006 0.000 1.313 524 I HN 0.201 nan 8.210 nan 0.000 0.431 525 Q N 6.198 125.968 119.800 -0.050 0.000 2.288 525 Q HA 0.499 4.839 4.340 -0.000 0.000 0.254 525 Q C -1.507 174.318 176.000 -0.292 0.000 0.932 525 Q CA -0.456 55.253 55.803 -0.156 0.000 0.902 525 Q CB 1.069 29.706 28.738 -0.168 0.000 1.203 525 Q HN 0.568 nan 8.270 nan 0.000 0.415 526 L N 3.311 124.346 121.223 -0.313 0.000 2.387 526 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 526 L C 0.086 176.644 176.870 -0.520 0.000 1.059 526 L CA -0.913 53.760 54.840 -0.277 0.000 0.801 526 L CB 1.080 43.075 42.059 -0.108 0.000 1.223 526 L HN 0.651 nan 8.230 nan 0.000 0.456 527 H N -1.827 117.256 119.070 0.020 0.000 2.949 527 H HA 0.223 4.779 4.556 -0.000 0.000 0.356 527 H C -1.146 174.214 175.328 0.054 0.000 1.212 527 H CA -0.860 55.215 56.048 0.046 0.000 1.136 527 H CB 1.713 31.503 29.762 0.046 0.000 1.869 527 H HN 0.617 nan 8.280 nan 0.000 0.556 528 H N -0.240 118.907 119.070 0.128 0.000 3.038 528 H HA 0.117 4.673 4.556 -0.000 0.000 0.338 528 H C 1.308 176.667 175.328 0.050 0.000 1.041 528 H CA 2.167 58.253 56.048 0.064 0.000 1.394 528 H CB 0.104 29.897 29.762 0.050 0.000 1.357 528 H HN 0.984 nan 8.280 nan 0.000 0.600 529 G N 3.412 111.837 108.800 -0.624 0.000 2.184 529 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 529 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 529 G C 0.024 174.817 174.900 -0.178 0.000 0.975 529 G CA 0.286 45.130 45.100 -0.427 0.000 0.642 529 G HN 0.770 nan 8.290 nan 0.000 0.536 530 D N 0.458 120.797 120.400 -0.101 0.000 2.443 530 D HA 0.433 5.072 4.640 -0.000 0.000 0.239 530 D C 1.015 177.249 176.300 -0.110 0.000 1.136 530 D CA 0.354 54.321 54.000 -0.055 0.000 0.879 530 D CB 0.384 41.181 40.800 -0.004 0.000 1.195 530 D HN 0.401 nan 8.370 nan 0.000 0.443 531 R N 1.940 122.383 120.500 -0.095 0.000 2.343 531 R HA 0.535 4.875 4.340 -0.000 0.000 0.320 531 R C -0.399 175.844 176.300 -0.096 0.000 0.956 531 R CA -0.584 55.417 56.100 -0.165 0.000 0.836 531 R CB 1.239 31.452 30.300 -0.146 0.000 1.151 531 R HN 0.357 nan 8.270 nan 0.000 0.450 532 I N 4.285 124.737 120.570 -0.198 0.000 2.404 532 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 532 I C -0.849 175.207 176.117 -0.102 0.000 0.992 532 I CA -1.041 60.095 61.300 -0.274 0.000 1.149 532 I CB 1.797 39.388 38.000 -0.681 0.000 1.315 532 I HN 0.330 nan 8.210 nan 0.000 0.446 533 L N 6.890 128.119 121.223 0.010 0.000 2.316 533 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 533 L C -1.463 175.479 176.870 0.120 0.000 1.006 533 L CA -0.054 54.896 54.840 0.182 0.000 0.836 533 L CB 0.939 43.092 42.059 0.157 0.000 1.221 533 L HN 0.441 nan 8.230 nan 0.000 0.418 534 W N 6.202 127.705 121.300 0.339 0.000 2.433 534 W HA 0.584 5.244 4.660 -0.000 0.000 0.315 534 W C 0.878 177.530 176.519 0.222 0.000 1.087 534 W CA 0.257 57.769 57.345 0.279 0.000 1.205 534 W CB 1.260 30.822 29.460 0.170 0.000 1.288 534 W HN 0.935 nan 8.180 nan 0.000 0.504 535 G N 2.954 112.018 108.800 0.439 0.000 2.556 535 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.283 535 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.283 535 G C 0.860 175.873 174.900 0.189 0.000 1.177 535 G CA 1.069 46.339 45.100 0.283 0.000 0.978 535 G HN 0.495 nan 8.290 nan 0.000 0.554 536 N N -0.018 118.734 118.700 0.087 0.000 2.368 536 N HA 0.084 4.824 4.740 -0.000 0.000 0.178 536 N C 1.345 176.794 175.510 -0.101 0.000 1.021 536 N CA 1.540 54.581 53.050 -0.015 0.000 0.875 536 N CB 0.187 38.652 38.487 -0.037 0.000 1.020 536 N HN 0.486 nan 8.380 nan 0.000 0.433 537 N N -0.638 117.960 118.700 -0.170 0.000 2.453 537 N HA 0.048 4.787 4.740 -0.000 0.000 0.267 537 N C -1.788 173.555 175.510 -0.278 0.000 1.482 537 N CA -0.214 52.701 53.050 -0.225 0.000 0.841 537 N CB -0.085 38.266 38.487 -0.227 0.000 1.408 537 N HN 0.156 nan 8.380 nan 0.000 0.490 538 H N 0.529 119.646 119.070 0.079 0.000 2.820 538 H HA 0.240 4.796 4.556 -0.000 0.000 0.278 538 H C -1.004 174.395 175.328 0.118 0.000 1.142 538 H CA 0.020 56.137 56.048 0.115 0.000 1.346 538 H CB 0.079 30.056 29.762 0.358 0.000 1.438 538 H HN 0.116 nan 8.280 nan 0.000 0.473 539 F N 4.884 124.578 119.950 -0.427 0.000 2.553 539 F HA 0.361 4.888 4.527 0.000 0.000 0.335 539 F C -1.767 173.662 175.800 -0.618 0.000 1.148 539 F CA -1.403 56.374 58.000 -0.371 0.000 0.963 539 F CB 0.438 39.284 39.000 -0.258 0.000 1.217 539 F HN 0.184 nan 8.300 nan 0.000 0.441 540 F N 4.195 123.911 119.950 -0.390 0.000 2.593 540 F HA 0.600 5.127 4.527 -0.000 0.000 0.320 540 F C -0.087 175.422 175.800 -0.485 0.000 1.060 540 F CA -0.998 56.781 58.000 -0.369 0.000 0.940 540 F CB 1.761 40.649 39.000 -0.188 0.000 1.268 540 F HN 0.236 nan 8.300 nan 0.000 0.475 541 R N 2.238 122.648 120.500 -0.150 0.000 2.338 541 R HA 0.521 4.861 4.340 -0.000 0.000 0.317 541 R C -1.371 174.869 176.300 -0.101 0.000 0.968 541 R CA -0.984 55.005 56.100 -0.186 0.000 0.849 541 R CB 1.423 31.603 30.300 -0.199 0.000 1.128 541 R HN 0.694 nan 8.270 nan 0.000 0.448 542 L N 4.228 125.377 121.223 -0.123 0.000 2.367 542 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 542 L C -0.890 175.907 176.870 -0.122 0.000 1.129 542 L CA 0.155 54.943 54.840 -0.088 0.000 0.839 542 L CB 0.774 42.791 42.059 -0.070 0.000 1.133 542 L HN 0.545 nan 8.230 nan 0.000 0.453 543 N N 5.042 123.724 118.700 -0.029 0.000 2.483 543 N HA 0.451 5.191 4.740 -0.000 0.000 0.267 543 N C -1.640 173.981 175.510 0.185 0.000 0.998 543 N CA -0.334 52.756 53.050 0.066 0.000 0.918 543 N CB 0.687 39.206 38.487 0.054 0.000 1.215 543 N HN 0.685 nan 8.380 nan 0.000 0.500 544 L N 3.766 125.220 121.223 0.385 0.000 2.325 544 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 544 L C -1.595 175.339 176.870 0.108 0.000 1.023 544 L CA -1.774 53.192 54.840 0.210 0.000 0.811 544 L CB 1.402 43.565 42.059 0.174 0.000 1.249 544 L HN 0.452 nan 8.230 nan 0.000 0.431 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.110 63.100 0.016 0.000 0.800 545 P CB 0.000 31.721 31.700 0.035 0.000 0.726