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 1rf2_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 P HA 0.268 nan 4.420 nan 0.000 0.267 2 P C 0.263 177.565 177.300 0.004 0.000 1.200 2 P CA -0.080 63.024 63.100 0.006 0.000 0.772 2 P CB 0.559 32.267 31.700 0.015 0.000 0.855 3 Q N 0.656 120.456 119.800 -0.000 0.000 2.319 3 Q HA 0.081 4.426 4.340 0.007 0.000 0.209 3 Q C -0.038 175.960 176.000 -0.004 0.000 0.884 3 Q CA 0.289 56.092 55.803 -0.002 0.000 0.938 3 Q CB 0.138 28.874 28.738 -0.003 0.000 1.098 3 Q HN 0.685 nan 8.270 nan 0.000 0.517 4 N N -1.803 116.894 118.700 -0.005 0.000 3.046 4 N HA 0.116 4.860 4.740 0.007 0.000 0.243 4 N C -0.091 175.412 175.510 -0.012 0.000 1.452 4 N CA -0.656 52.389 53.050 -0.009 0.000 0.882 4 N CB 0.180 38.661 38.487 -0.011 0.000 1.425 4 N HN -0.094 nan 8.380 nan 0.000 0.517 5 I N -0.455 120.103 120.570 -0.020 0.000 2.361 5 I HA -0.197 3.977 4.170 0.007 0.000 0.251 5 I C 0.985 177.084 176.117 -0.030 0.000 1.133 5 I CA 1.518 62.800 61.300 -0.031 0.000 1.413 5 I CB -0.079 37.895 38.000 -0.045 0.000 1.073 5 I HN 0.725 nan 8.210 nan 0.000 0.424 6 T N 0.467 115.007 114.554 -0.024 0.000 2.777 6 T HA -0.147 4.207 4.350 0.007 0.000 0.266 6 T C 1.441 176.134 174.700 -0.012 0.000 1.040 6 T CA 1.582 63.670 62.100 -0.021 0.000 1.141 6 T CB -0.261 68.596 68.868 -0.018 0.000 0.868 6 T HN 0.379 nan 8.240 nan 0.000 0.444 7 D N 0.937 121.332 120.400 -0.008 0.000 2.144 7 D HA 0.003 4.647 4.640 0.007 0.000 0.200 7 D C 2.036 178.340 176.300 0.007 0.000 0.978 7 D CA 0.448 54.446 54.000 -0.004 0.000 0.833 7 D CB -0.397 40.399 40.800 -0.006 0.000 0.961 7 D HN 0.254 nan 8.370 nan 0.000 0.470 8 L N 0.059 121.292 121.223 0.018 0.000 2.017 8 L HA -0.166 4.178 4.340 0.007 0.000 0.208 8 L C 2.467 179.404 176.870 0.112 0.000 1.073 8 L CA 1.252 56.129 54.840 0.062 0.000 0.745 8 L CB -0.222 41.863 42.059 0.043 0.000 0.894 8 L HN 0.092 nan 8.230 nan 0.000 0.432 9 c N -0.059 118.562 118.600 0.035 0.000 2.413 9 c HA -0.126 4.448 4.570 0.007 0.000 0.277 9 c C 3.001 177.132 174.090 0.069 0.000 1.265 9 c CA 0.816 57.153 56.329 0.013 0.000 1.752 9 c CB -1.082 41.392 42.510 -0.060 0.000 1.998 9 c HN 0.684 nan 8.230 nan 0.000 0.489 10 A N -0.268 122.570 122.820 0.030 0.000 2.121 10 A HA -0.122 4.202 4.320 0.007 0.000 0.218 10 A C 1.903 179.468 177.584 -0.031 0.000 1.154 10 A CA 1.318 53.359 52.037 0.007 0.000 0.679 10 A CB -0.557 18.439 19.000 -0.007 0.000 0.795 10 A HN 0.805 nan 8.150 nan 0.000 0.458 11 E N -1.706 118.456 120.200 -0.062 0.000 2.511 11 E HA -0.007 4.347 4.350 0.007 0.000 0.196 11 E C -0.827 175.437 176.600 -0.561 0.000 1.066 11 E CA 0.203 56.424 56.400 -0.300 0.000 0.871 11 E CB -0.006 29.454 29.700 -0.400 0.000 0.863 11 E HN 0.771 nan 8.360 nan 0.000 0.520 12 Y N -0.406 119.832 120.300 -0.104 0.000 2.485 12 Y HA 0.270 4.823 4.550 0.005 0.000 0.345 12 Y C 0.147 176.018 175.900 -0.049 0.000 0.998 12 Y CA -1.055 56.986 58.100 -0.098 0.000 1.059 12 Y CB 1.040 39.503 38.460 0.004 0.000 1.234 12 Y HN -0.074 nan 8.280 nan 0.000 0.461 13 H N 0.662 119.890 119.070 0.263 0.000 2.690 13 H HA 0.150 4.710 4.556 0.007 0.000 0.365 13 H C -0.101 175.386 175.328 0.264 0.000 1.142 13 H CA 0.177 56.345 56.048 0.200 0.000 1.417 13 H CB 0.200 30.056 29.762 0.158 0.000 1.446 13 H HN 0.713 nan 8.280 nan 0.000 0.599 14 N N -0.551 118.336 118.700 0.312 0.000 2.754 14 N HA -0.196 4.548 4.740 0.007 0.000 0.248 14 N C -0.893 174.742 175.510 0.207 0.000 1.093 14 N CA 0.740 53.937 53.050 0.245 0.000 0.699 14 N CB -0.846 37.812 38.487 0.285 0.000 1.016 14 N HN 0.738 nan 8.380 nan 0.000 0.552 15 T N -2.359 112.255 114.554 0.099 0.000 2.942 15 T HA 0.671 5.025 4.350 0.007 0.000 0.289 15 T C -0.496 174.197 174.700 -0.013 0.000 1.044 15 T CA -0.832 61.241 62.100 -0.046 0.000 1.023 15 T CB 2.740 71.501 68.868 -0.178 0.000 1.123 15 T HN 0.282 nan 8.240 nan 0.000 0.512 16 Q N 0.570 120.360 119.800 -0.016 0.000 2.482 16 Q HA 0.536 4.880 4.340 0.007 0.000 0.286 16 Q C -1.657 174.381 176.000 0.063 0.000 1.007 16 Q CA -1.213 54.606 55.803 0.028 0.000 0.801 16 Q CB 1.524 30.293 28.738 0.051 0.000 1.455 16 Q HN 0.565 nan 8.270 nan 0.000 0.398 17 I N 2.239 122.832 120.570 0.038 0.000 2.365 17 I HA 0.295 4.469 4.170 0.007 0.000 0.291 17 I C -0.078 176.089 176.117 0.083 0.000 1.004 17 I CA -0.265 61.062 61.300 0.045 0.000 1.311 17 I CB 0.791 38.786 38.000 -0.009 0.000 1.401 17 I HN 0.625 nan 8.210 nan 0.000 0.491 18 H N 4.393 123.433 119.070 -0.049 0.000 2.459 18 H HA 0.306 4.866 4.556 0.007 0.000 0.332 18 H C -0.422 174.839 175.328 -0.112 0.000 1.094 18 H CA -0.513 55.511 56.048 -0.040 0.000 1.224 18 H CB 1.723 31.485 29.762 0.001 0.000 1.449 18 H HN 0.414 nan 8.280 nan 0.000 0.484 19 T N 5.300 119.854 114.554 -0.001 0.000 2.743 19 T HA 0.106 4.460 4.350 0.007 0.000 0.292 19 T C 1.130 175.777 174.700 -0.089 0.000 0.972 19 T CA -0.594 61.474 62.100 -0.053 0.000 0.967 19 T CB 0.917 69.760 68.868 -0.042 0.000 0.926 19 T HN 0.296 nan 8.240 nan 0.000 0.459 20 L N 2.328 123.449 121.223 -0.169 0.000 2.347 20 L HA 0.265 4.609 4.340 0.007 0.000 0.196 20 L C 1.107 177.900 176.870 -0.130 0.000 1.072 20 L CA 0.703 55.384 54.840 -0.266 0.000 0.817 20 L CB -0.993 40.671 42.059 -0.660 0.000 1.029 20 L HN 0.657 nan 8.230 nan 0.000 0.478 21 N N 2.037 120.687 118.700 -0.084 0.000 2.707 21 N HA -0.218 4.526 4.740 0.007 0.000 0.253 21 N C -0.401 175.123 175.510 0.023 0.000 0.998 21 N CA 1.026 54.064 53.050 -0.020 0.000 0.751 21 N CB -0.816 37.662 38.487 -0.015 0.000 0.920 21 N HN 0.458 nan 8.380 nan 0.000 0.539 22 D N -0.554 119.885 120.400 0.064 0.000 2.609 22 D HA 0.243 4.887 4.640 0.007 0.000 0.239 22 D C -0.633 175.844 176.300 0.295 0.000 1.229 22 D CA -0.691 53.410 54.000 0.168 0.000 0.808 22 D CB 1.114 42.042 40.800 0.213 0.000 1.448 22 D HN 0.195 nan 8.370 nan 0.000 0.433 23 K N 1.224 121.778 120.400 0.257 0.000 2.180 23 K HA 0.372 4.696 4.320 0.007 0.000 0.251 23 K C 0.120 176.905 176.600 0.309 0.000 1.014 23 K CA -0.451 55.979 56.287 0.238 0.000 0.913 23 K CB 0.673 33.238 32.500 0.109 0.000 1.008 23 K HN 0.381 nan 8.250 nan 0.000 0.490 24 I N 2.542 123.197 120.570 0.141 0.000 2.556 24 I HA -0.049 4.125 4.170 0.007 0.000 0.284 24 I C 0.876 177.062 176.117 0.115 0.000 1.114 24 I CA -0.177 61.047 61.300 -0.126 0.000 1.418 24 I CB 0.268 38.270 38.000 0.003 0.000 1.394 24 I HN 0.694 nan 8.210 nan 0.000 0.552 25 F N 5.416 125.307 119.950 -0.099 0.000 2.219 25 F HA -0.003 4.528 4.527 0.007 0.000 0.294 25 F C 1.258 177.129 175.800 0.117 0.000 1.086 25 F CA 0.538 58.572 58.000 0.057 0.000 1.330 25 F CB 0.336 39.351 39.000 0.025 0.000 1.047 25 F HN 0.519 nan 8.300 nan 0.000 0.495 26 S N -1.355 114.335 115.700 -0.018 0.000 2.546 26 S HA 0.429 4.903 4.470 0.007 0.000 0.274 26 S C -1.589 172.820 174.600 -0.319 0.000 1.121 26 S CA -0.583 57.471 58.200 -0.243 0.000 0.887 26 S CB 1.682 64.825 63.200 -0.096 0.000 1.094 26 S HN 0.230 nan 8.310 nan 0.000 0.474 27 Y N 1.153 121.032 120.300 -0.701 0.000 2.361 27 Y HA 0.643 5.196 4.550 0.005 0.000 0.337 27 Y C -0.962 174.735 175.900 -0.339 0.000 0.965 27 Y CA -0.132 57.652 58.100 -0.527 0.000 1.091 27 Y CB 2.148 40.174 38.460 -0.723 0.000 1.182 27 Y HN 0.879 nan 8.280 nan 0.000 0.450 28 T N 6.482 120.543 114.554 -0.821 0.000 2.861 28 T HA 0.426 4.780 4.350 0.007 0.000 0.287 28 T C -1.356 172.943 174.700 -0.668 0.000 1.003 28 T CA -0.857 60.917 62.100 -0.543 0.000 0.977 28 T CB 1.400 70.084 68.868 -0.306 0.000 0.996 28 T HN 0.724 nan 8.240 nan 0.000 0.448 29 E N 0.734 120.714 120.200 -0.366 0.000 2.367 29 E HA 0.717 5.071 4.350 0.007 0.000 0.273 29 E C -1.321 175.221 176.600 -0.095 0.000 0.903 29 E CA -0.924 55.347 56.400 -0.216 0.000 0.764 29 E CB 2.079 31.734 29.700 -0.075 0.000 1.252 29 E HN 0.419 nan 8.360 nan 0.000 0.446 30 S N 1.870 117.531 115.700 -0.066 0.000 2.538 30 S HA 0.382 4.856 4.470 0.007 0.000 0.288 30 S C -0.166 174.423 174.600 -0.018 0.000 1.108 30 S CA -0.823 57.354 58.200 -0.039 0.000 0.971 30 S CB 0.990 64.163 63.200 -0.044 0.000 1.041 30 S HN 0.638 nan 8.310 nan 0.000 0.483 31 L N 2.847 124.064 121.223 -0.011 0.000 2.728 31 L HA 0.735 5.079 4.340 0.007 0.000 0.238 31 L C 0.693 177.560 176.870 -0.005 0.000 1.143 31 L CA -0.251 54.587 54.840 -0.004 0.000 0.937 31 L CB -0.426 41.633 42.059 0.001 0.000 1.225 31 L HN 0.560 nan 8.230 nan 0.000 0.507 32 A N 0.749 123.563 122.820 -0.009 0.000 2.462 32 A HA 0.586 4.910 4.320 0.007 0.000 0.243 32 A C 0.939 178.519 177.584 -0.005 0.000 1.076 32 A CA 0.180 52.212 52.037 -0.008 0.000 0.773 32 A CB -0.261 18.732 19.000 -0.011 0.000 1.010 32 A HN 0.435 nan 8.150 nan 0.000 0.493 33 G N 0.974 109.771 108.800 -0.004 0.000 2.313 33 G HA2 0.406 4.370 3.960 0.007 0.000 0.250 33 G HA3 0.406 4.370 3.960 0.007 0.000 0.250 33 G C 0.490 175.389 174.900 -0.002 0.000 1.281 33 G CA 0.068 45.167 45.100 -0.002 0.000 0.917 33 G HN 0.909 nan 8.290 nan 0.000 0.501 34 K N 0.641 121.041 120.400 0.000 0.000 3.547 34 K HA -0.142 4.182 4.320 0.007 0.000 0.309 34 K C 0.722 177.323 176.600 0.001 0.000 1.324 34 K CA 1.056 57.344 56.287 0.002 0.000 0.988 34 K CB -0.907 31.592 32.500 -0.000 0.000 1.261 34 K HN 0.593 nan 8.250 nan 0.000 0.444 35 R N 1.008 121.507 120.500 -0.002 0.000 2.698 35 R HA 0.128 4.472 4.340 0.007 0.000 0.422 35 R C -0.703 175.593 176.300 -0.007 0.000 1.073 35 R CA -0.229 55.868 56.100 -0.005 0.000 1.054 35 R CB 0.438 30.732 30.300 -0.011 0.000 1.373 35 R HN 0.159 nan 8.270 nan 0.000 0.593 36 E N 2.411 122.611 120.200 -0.001 0.000 1.791 36 E HA 0.153 4.507 4.350 0.007 0.000 0.263 36 E C 0.596 177.196 176.600 -0.000 0.000 1.213 36 E CA 0.166 56.566 56.400 -0.001 0.000 0.991 36 E CB 0.207 29.910 29.700 0.004 0.000 1.068 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -0.659 118.933 119.600 -0.013 0.000 2.813 37 M HA 0.861 5.345 4.480 0.007 0.000 0.270 37 M C -1.532 174.735 176.300 -0.055 0.000 1.267 37 M CA -1.250 54.041 55.300 -0.015 0.000 0.822 37 M CB 1.861 34.456 32.600 -0.009 0.000 1.671 37 M HN 0.145 nan 8.290 nan 0.000 0.468 38 A N 1.342 124.124 122.820 -0.064 0.000 2.413 38 A HA 0.950 5.274 4.320 0.007 0.000 0.307 38 A C -1.291 176.206 177.584 -0.146 0.000 1.087 38 A CA -0.832 51.098 52.037 -0.177 0.000 0.750 38 A CB 1.466 20.376 19.000 -0.149 0.000 1.296 38 A HN 0.834 nan 8.150 nan 0.000 0.423 39 I N 1.920 122.341 120.570 -0.248 0.000 2.569 39 I HA 0.477 4.651 4.170 0.007 0.000 0.290 39 I C -0.668 175.340 176.117 -0.181 0.000 1.088 39 I CA -0.479 60.736 61.300 -0.141 0.000 1.047 39 I CB 2.004 39.929 38.000 -0.125 0.000 1.237 39 I HN 0.728 nan 8.210 nan 0.000 0.421 40 I N 2.111 122.660 120.570 -0.036 0.000 2.740 40 I HA 0.855 5.029 4.170 0.007 0.000 0.303 40 I C -0.302 175.818 176.117 0.004 0.000 1.044 40 I CA -0.370 60.907 61.300 -0.038 0.000 1.064 40 I CB 2.369 40.380 38.000 0.019 0.000 1.249 40 I HN 0.605 nan 8.210 nan 0.000 0.433 41 T N 0.520 115.030 114.554 -0.072 0.000 2.901 41 T HA 0.704 5.058 4.350 0.007 0.000 0.293 41 T C -0.884 173.703 174.700 -0.189 0.000 1.084 41 T CA -0.546 61.551 62.100 -0.004 0.000 1.008 41 T CB 1.714 70.624 68.868 0.069 0.000 1.170 41 T HN 0.461 nan 8.240 nan 0.000 0.509 42 F N 0.329 120.401 119.950 0.204 0.000 2.541 42 F HA 0.642 5.173 4.527 0.006 0.000 0.331 42 F C 1.589 177.398 175.800 0.016 0.000 1.057 42 F CA -1.379 56.738 58.000 0.196 0.000 0.975 42 F CB 1.793 40.908 39.000 0.191 0.000 1.246 42 F HN 0.619 nan 8.300 nan 0.000 0.484 43 K N 1.198 121.683 120.400 0.142 0.000 2.281 43 K HA -0.185 4.139 4.320 0.007 0.000 0.203 43 K C 1.274 177.794 176.600 -0.134 0.000 1.046 43 K CA 1.659 57.816 56.287 -0.218 0.000 0.938 43 K CB -0.321 32.144 32.500 -0.060 0.000 0.737 43 K HN 0.623 nan 8.250 nan 0.000 0.458 44 N N -0.963 117.752 118.700 0.026 0.000 2.521 44 N HA 0.042 4.786 4.740 0.007 0.000 0.188 44 N C 1.030 176.535 175.510 -0.008 0.000 1.146 44 N CA 0.905 53.962 53.050 0.012 0.000 0.893 44 N CB 0.153 38.671 38.487 0.051 0.000 0.975 44 N HN 0.256 nan 8.380 nan 0.000 0.451 45 G N -1.438 107.347 108.800 -0.025 0.000 2.217 45 G HA2 -0.220 3.744 3.960 0.007 0.000 0.246 45 G HA3 -0.220 3.744 3.960 0.007 0.000 0.246 45 G C 0.267 175.147 174.900 -0.032 0.000 0.990 45 G CA 0.075 45.147 45.100 -0.047 0.000 0.627 45 G HN 0.819 nan 8.290 nan 0.000 0.522 46 A N 0.422 123.264 122.820 0.036 0.000 2.520 46 A HA 0.591 4.915 4.320 0.007 0.000 0.245 46 A C 0.567 178.035 177.584 -0.194 0.000 1.072 46 A CA 1.605 53.593 52.037 -0.081 0.000 0.761 46 A CB 0.264 19.340 19.000 0.127 0.000 1.004 46 A HN 0.877 nan 8.150 nan 0.000 0.499 47 T N 2.422 116.605 114.554 -0.620 0.000 2.861 47 T HA 0.666 5.021 4.350 0.007 0.000 0.287 47 T C -1.026 173.167 174.700 -0.846 0.000 1.003 47 T CA 0.028 61.844 62.100 -0.473 0.000 0.977 47 T CB 0.571 69.285 68.868 -0.256 0.000 0.996 47 T HN 0.393 nan 8.240 nan 0.000 0.448 48 F N 1.557 121.527 119.950 0.033 0.000 2.599 48 F HA 0.552 5.083 4.527 0.007 0.000 0.311 48 F C 0.015 175.834 175.800 0.030 0.000 1.076 48 F CA -1.143 56.880 58.000 0.038 0.000 0.937 48 F CB 2.058 41.100 39.000 0.069 0.000 1.282 48 F HN 0.479 nan 8.300 nan 0.000 0.460 49 Q N 0.360 120.300 119.800 0.233 0.000 2.348 49 Q HA 0.821 5.165 4.340 0.007 0.000 0.271 49 Q C -1.830 174.265 176.000 0.158 0.000 1.067 49 Q CA -1.138 54.748 55.803 0.139 0.000 0.839 49 Q CB 2.496 31.292 28.738 0.098 0.000 1.354 49 Q HN 0.438 nan 8.270 nan 0.000 0.447 50 V N 2.271 122.248 119.914 0.105 0.000 2.364 50 V HA 0.168 4.292 4.120 0.007 0.000 0.272 50 V C 0.031 176.179 176.094 0.090 0.000 1.036 50 V CA -0.499 61.865 62.300 0.105 0.000 0.880 50 V CB 0.769 32.637 31.823 0.076 0.000 0.991 50 V HN 0.781 nan 8.190 nan 0.000 0.460 51 E N 2.669 122.946 120.200 0.128 0.000 2.415 51 E HA 0.174 4.528 4.350 0.007 0.000 0.262 51 E C -0.334 176.329 176.600 0.105 0.000 1.038 51 E CA -0.421 56.055 56.400 0.126 0.000 0.921 51 E CB 1.140 30.948 29.700 0.181 0.000 0.950 51 E HN 0.483 nan 8.360 nan 0.000 0.438 52 V N 4.535 124.499 119.914 0.084 0.000 2.617 52 V HA -0.025 4.099 4.120 0.007 0.000 0.304 52 V C -1.987 174.189 176.094 0.136 0.000 1.040 52 V CA -0.958 61.384 62.300 0.070 0.000 1.149 52 V CB -0.080 31.770 31.823 0.044 0.000 0.914 52 V HN 0.610 nan 8.190 nan 0.000 0.487 53 P HA 0.336 nan 4.420 nan 0.000 0.264 53 P C 0.254 177.676 177.300 0.203 0.000 1.193 53 P CA 0.601 63.788 63.100 0.145 0.000 0.763 53 P CB 0.644 32.355 31.700 0.019 0.000 0.810 54 G N 0.317 109.317 108.800 0.332 0.000 2.782 54 G HA2 0.245 4.209 3.960 0.007 0.000 0.304 54 G HA3 0.245 4.209 3.960 0.007 0.000 0.304 54 G C 0.583 175.487 174.900 0.008 0.000 1.315 54 G CA -0.273 44.874 45.100 0.078 0.000 0.791 54 G HN 0.233 nan 8.290 nan 0.000 0.519 55 S N -0.255 115.414 115.700 -0.053 0.000 2.469 55 S HA -0.118 4.357 4.470 0.007 0.000 0.238 55 S C 2.219 176.751 174.600 -0.114 0.000 0.998 55 S CA 1.931 60.096 58.200 -0.059 0.000 0.957 55 S CB -0.199 62.970 63.200 -0.052 0.000 0.764 55 S HN 0.588 nan 8.310 nan 0.000 0.514 56 Q N 0.254 119.905 119.800 -0.249 0.000 2.472 56 Q HA -0.014 4.330 4.340 0.007 0.000 0.208 56 Q C -0.512 175.269 176.000 -0.365 0.000 0.958 56 Q CA 0.812 56.401 55.803 -0.356 0.000 0.932 56 Q CB -0.426 28.001 28.738 -0.517 0.000 1.007 56 Q HN 0.661 nan 8.270 nan 0.000 0.508 57 H N 1.169 120.191 119.070 -0.080 0.000 2.457 57 H HA 0.458 5.019 4.556 0.007 0.000 0.335 57 H C 0.170 175.485 175.328 -0.023 0.000 1.115 57 H CA -0.969 55.044 56.048 -0.058 0.000 1.219 57 H CB 1.556 31.289 29.762 -0.048 0.000 1.471 57 H HN 0.231 nan 8.280 nan 0.000 0.491 58 I N -0.745 119.899 120.570 0.124 0.000 2.886 58 I HA 0.135 4.309 4.170 0.007 0.000 0.299 58 I C 0.467 176.626 176.117 0.069 0.000 1.044 58 I CA -0.607 60.741 61.300 0.079 0.000 1.310 58 I CB 0.970 39.011 38.000 0.069 0.000 1.441 58 I HN 0.525 nan 8.210 nan 0.000 0.578 59 D N 1.893 122.321 120.400 0.047 0.000 2.158 59 D HA -0.183 4.461 4.640 0.007 0.000 0.197 59 D C 2.314 178.631 176.300 0.028 0.000 0.995 59 D CA 2.097 56.118 54.000 0.034 0.000 0.846 59 D CB -0.117 40.699 40.800 0.026 0.000 0.941 59 D HN 0.810 nan 8.370 nan 0.000 0.456 60 S N 0.198 115.919 115.700 0.035 0.000 2.447 60 S HA -0.155 4.319 4.470 0.007 0.000 0.233 60 S C 1.795 176.411 174.600 0.026 0.000 1.006 60 S CA 0.682 58.901 58.200 0.031 0.000 0.957 60 S CB -0.301 62.923 63.200 0.041 0.000 0.773 60 S HN 0.317 nan 8.310 nan 0.000 0.507 61 Q N 0.948 120.765 119.800 0.030 0.000 2.311 61 Q HA 0.084 4.428 4.340 0.007 0.000 0.203 61 Q C 2.012 177.976 176.000 -0.061 0.000 0.954 61 Q CA 0.732 56.536 55.803 0.002 0.000 0.885 61 Q CB -0.134 28.620 28.738 0.027 0.000 0.963 61 Q HN 0.611 nan 8.270 nan 0.000 0.471 62 K N 1.070 121.441 120.400 -0.048 0.000 2.032 62 K HA -0.173 4.151 4.320 0.007 0.000 0.209 62 K C 1.949 178.521 176.600 -0.046 0.000 1.048 62 K CA 1.287 57.536 56.287 -0.064 0.000 0.927 62 K CB -0.016 32.468 32.500 -0.027 0.000 0.712 62 K HN 0.034 nan 8.250 nan 0.000 0.441 63 K N 0.277 120.664 120.400 -0.022 0.000 2.097 63 K HA -0.084 4.240 4.320 0.007 0.000 0.205 63 K C 2.139 178.730 176.600 -0.014 0.000 1.050 63 K CA 1.138 57.417 56.287 -0.013 0.000 0.938 63 K CB -0.076 32.423 32.500 -0.002 0.000 0.718 63 K HN 0.152 nan 8.250 nan 0.000 0.442 64 A N 1.092 123.903 122.820 -0.016 0.000 1.969 64 A HA -0.114 4.210 4.320 0.007 0.000 0.218 64 A C 2.021 179.594 177.584 -0.019 0.000 1.169 64 A CA 1.112 53.143 52.037 -0.010 0.000 0.635 64 A CB -0.481 18.520 19.000 0.001 0.000 0.810 64 A HN 0.176 nan 8.150 nan 0.000 0.445 65 I N -0.285 120.254 120.570 -0.052 0.000 2.226 65 I HA -0.213 3.961 4.170 0.007 0.000 0.245 65 I C 2.382 178.487 176.117 -0.021 0.000 1.100 65 I CA 1.201 62.465 61.300 -0.060 0.000 1.374 65 I CB -0.276 37.633 38.000 -0.151 0.000 1.057 65 I HN 0.269 nan 8.210 nan 0.000 0.413 66 E N 0.535 120.724 120.200 -0.020 0.000 2.077 66 E HA -0.236 4.118 4.350 0.007 0.000 0.193 66 E C 2.142 178.748 176.600 0.010 0.000 0.989 66 E CA 0.969 57.369 56.400 -0.001 0.000 0.800 66 E CB -0.409 29.289 29.700 -0.003 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 R N 0.243 120.746 120.500 0.005 0.000 2.081 67 R HA -0.133 4.211 4.340 0.007 0.000 0.235 67 R C 2.317 178.628 176.300 0.018 0.000 1.131 67 R CA 1.622 57.728 56.100 0.009 0.000 0.960 67 R CB -0.195 30.108 30.300 0.005 0.000 0.856 67 R HN 0.062 nan 8.270 nan 0.000 0.436 68 M N 1.226 120.840 119.600 0.022 0.000 2.117 68 M HA -0.132 4.352 4.480 0.007 0.000 0.262 68 M C 1.644 177.982 176.300 0.063 0.000 1.065 68 M CA 1.845 57.167 55.300 0.037 0.000 1.114 68 M CB -0.010 32.612 32.600 0.037 0.000 1.361 68 M HN 0.024 nan 8.290 nan 0.000 0.408 69 K N -0.221 120.222 120.400 0.071 0.000 2.097 69 K HA -0.150 4.174 4.320 0.007 0.000 0.206 69 K C 1.615 178.271 176.600 0.095 0.000 1.049 69 K CA 1.484 57.844 56.287 0.122 0.000 0.933 69 K CB -0.342 32.225 32.500 0.113 0.000 0.717 69 K HN 0.374 nan 8.250 nan 0.000 0.442 70 D N 0.192 120.618 120.400 0.043 0.000 2.104 70 D HA -0.129 4.515 4.640 0.007 0.000 0.194 70 D C 1.875 178.169 176.300 -0.011 0.000 0.994 70 D CA 1.387 55.391 54.000 0.006 0.000 0.830 70 D CB -0.472 40.330 40.800 0.003 0.000 0.959 70 D HN 0.115 nan 8.370 nan 0.000 0.452 71 T N 1.127 115.688 114.554 0.011 0.000 2.746 71 T HA -0.060 4.294 4.350 0.007 0.000 0.267 71 T C 2.207 176.916 174.700 0.014 0.000 1.039 71 T CA 0.575 62.680 62.100 0.010 0.000 1.142 71 T CB -0.255 68.625 68.868 0.020 0.000 0.866 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.484 121.739 121.223 0.053 0.000 2.056 72 L HA -0.047 4.297 4.340 0.007 0.000 0.207 72 L C 2.845 179.675 176.870 -0.067 0.000 1.078 72 L CA 1.288 56.184 54.840 0.094 0.000 0.749 72 L CB -0.523 41.684 42.059 0.247 0.000 0.901 72 L HN 0.170 nan 8.230 nan 0.000 0.433 73 R N 0.478 120.801 120.500 -0.295 0.000 2.073 73 R HA -0.206 4.138 4.340 0.007 0.000 0.234 73 R C 2.292 178.439 176.300 -0.255 0.000 1.134 73 R CA 1.722 57.427 56.100 -0.659 0.000 0.952 73 R CB -0.235 29.719 30.300 -0.576 0.000 0.850 73 R HN 0.211 nan 8.270 nan 0.000 0.433 74 I N 0.902 121.392 120.570 -0.134 0.000 2.439 74 I HA -0.040 4.134 4.170 0.007 0.000 0.251 74 I C 2.031 178.114 176.117 -0.057 0.000 1.139 74 I CA 1.225 62.476 61.300 -0.081 0.000 1.438 74 I CB -0.152 37.814 38.000 -0.056 0.000 1.085 74 I HN 0.274 nan 8.210 nan 0.000 0.427 75 A N -0.185 122.619 122.820 -0.027 0.000 1.902 75 A HA -0.297 4.027 4.320 0.007 0.000 0.217 75 A C 2.374 179.951 177.584 -0.010 0.000 1.181 75 A CA 2.018 54.055 52.037 0.000 0.000 0.623 75 A CB -1.360 17.667 19.000 0.045 0.000 0.818 75 A HN 0.596 nan 8.150 nan 0.000 0.443 76 Y N 0.597 120.840 120.300 -0.094 0.000 2.097 76 Y HA -0.193 4.361 4.550 0.006 0.000 0.282 76 Y C 1.934 177.776 175.900 -0.097 0.000 1.152 76 Y CA 2.067 60.108 58.100 -0.097 0.000 1.136 76 Y CB -0.409 37.969 38.460 -0.136 0.000 0.975 76 Y HN 0.205 nan 8.280 nan 0.000 0.498 77 L N -0.362 120.715 121.223 -0.244 0.000 2.201 77 L HA -0.150 4.194 4.340 0.007 0.000 0.212 77 L C 2.222 178.949 176.870 -0.238 0.000 1.105 77 L CA 1.752 56.430 54.840 -0.270 0.000 0.775 77 L CB -0.788 41.211 42.059 -0.099 0.000 0.913 77 L HN 0.415 nan 8.230 nan 0.000 0.440 78 T N -4.644 109.807 114.554 -0.172 0.000 3.107 78 T HA 0.077 4.431 4.350 0.007 0.000 0.249 78 T C 0.660 175.286 174.700 -0.123 0.000 1.096 78 T CA -0.152 61.875 62.100 -0.122 0.000 1.012 78 T CB 0.000 68.824 68.868 -0.074 0.000 0.977 78 T HN 0.379 nan 8.240 nan 0.000 0.527 79 E N 0.210 120.303 120.200 -0.177 0.000 2.791 79 E HA -0.179 4.175 4.350 0.007 0.000 0.271 79 E C 0.296 176.869 176.600 -0.045 0.000 1.044 79 E CA 0.099 56.421 56.400 -0.129 0.000 0.814 79 E CB -2.155 27.475 29.700 -0.117 0.000 1.400 79 E HN 0.848 nan 8.360 nan 0.000 0.423 80 A N 1.516 124.318 122.820 -0.030 0.000 2.511 80 A HA 0.168 4.492 4.320 0.007 0.000 0.242 80 A C 0.477 178.090 177.584 0.050 0.000 1.069 80 A CA 0.257 52.298 52.037 0.007 0.000 0.763 80 A CB 0.432 19.437 19.000 0.007 0.000 1.001 80 A HN 0.226 nan 8.150 nan 0.000 0.498 81 K N 2.698 123.129 120.400 0.051 0.000 2.349 81 K HA 0.352 4.677 4.320 0.007 0.000 0.288 81 K C -0.777 175.872 176.600 0.081 0.000 1.058 81 K CA -0.288 56.045 56.287 0.077 0.000 0.953 81 K CB 0.346 32.876 32.500 0.049 0.000 0.997 81 K HN 0.429 nan 8.250 nan 0.000 0.477 82 V N 5.146 125.140 119.914 0.132 0.000 2.461 82 V HA 0.011 4.135 4.120 0.007 0.000 0.275 82 V C 1.343 177.445 176.094 0.014 0.000 1.047 82 V CA -0.109 62.250 62.300 0.098 0.000 0.955 82 V CB 1.128 33.079 31.823 0.213 0.000 0.988 82 V HN 0.969 nan 8.190 nan 0.000 0.471 83 E N 4.587 124.780 120.200 -0.011 0.000 2.011 83 E HA 0.044 4.398 4.350 0.007 0.000 0.191 83 E C 0.315 176.872 176.600 -0.071 0.000 0.980 83 E CA 0.786 57.166 56.400 -0.034 0.000 0.814 83 E CB 0.390 30.076 29.700 -0.023 0.000 0.775 83 E HN 0.645 nan 8.360 nan 0.000 0.454 84 K N 0.066 120.421 120.400 -0.074 0.000 2.435 84 K HA 0.495 4.819 4.320 0.007 0.000 0.251 84 K C -1.160 175.360 176.600 -0.133 0.000 0.954 84 K CA -0.574 55.654 56.287 -0.098 0.000 0.820 84 K CB 2.282 34.742 32.500 -0.067 0.000 1.292 84 K HN 0.042 nan 8.250 nan 0.000 0.436 85 L N 1.314 122.424 121.223 -0.189 0.000 2.341 85 L HA 0.460 4.804 4.340 0.007 0.000 0.278 85 L C -0.621 176.143 176.870 -0.176 0.000 1.005 85 L CA -1.041 53.651 54.840 -0.247 0.000 0.818 85 L CB 1.830 43.578 42.059 -0.518 0.000 1.259 85 L HN 0.670 nan 8.230 nan 0.000 0.418 86 c N 5.230 123.720 118.600 -0.183 0.000 2.347 86 c HA 0.746 5.320 4.570 0.007 0.000 0.353 86 c C 0.196 174.120 174.090 -0.276 0.000 1.273 86 c CA -0.420 55.789 56.329 -0.200 0.000 1.861 86 c CB -0.061 42.306 42.510 -0.239 0.000 2.420 86 c HN 0.629 nan 8.230 nan 0.000 0.542 87 V N 4.716 124.501 119.914 -0.215 0.000 2.962 87 V HA 0.697 4.821 4.120 0.007 0.000 0.313 87 V C -0.803 175.161 176.094 -0.216 0.000 1.099 87 V CA -0.918 61.286 62.300 -0.160 0.000 0.971 87 V CB 1.671 33.537 31.823 0.072 0.000 1.028 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.293 124.598 121.300 0.009 0.000 2.322 88 W HA 0.345 5.008 4.660 0.004 0.000 0.307 88 W C 0.471 176.917 176.519 -0.121 0.000 1.220 88 W CA -0.077 57.254 57.345 -0.024 0.000 1.210 88 W CB 1.360 30.820 29.460 -0.000 0.000 1.223 88 W HN 1.013 nan 8.180 nan 0.000 0.511 89 N N 1.108 119.791 118.700 -0.028 0.000 2.235 89 N HA -0.135 4.609 4.740 0.007 0.000 0.209 89 N C 0.300 175.750 175.510 -0.099 0.000 1.122 89 N CA 0.002 52.806 53.050 -0.409 0.000 0.845 89 N CB -0.491 37.737 38.487 -0.432 0.000 1.004 89 N HN 0.262 nan 8.380 nan 0.000 0.499 90 N N 0.276 119.008 118.700 0.054 0.000 2.295 90 N HA 0.052 4.796 4.740 0.007 0.000 0.221 90 N C -0.572 174.979 175.510 0.068 0.000 1.129 90 N CA 0.011 53.099 53.050 0.062 0.000 0.836 90 N CB 0.301 38.824 38.487 0.060 0.000 1.040 90 N HN -0.011 nan 8.380 nan 0.000 0.494 91 K N -0.305 120.162 120.400 0.112 0.000 2.435 91 K HA 0.469 4.793 4.320 0.007 0.000 0.251 91 K C -0.990 175.732 176.600 0.203 0.000 0.954 91 K CA -0.400 55.963 56.287 0.126 0.000 0.820 91 K CB 2.009 34.586 32.500 0.128 0.000 1.292 91 K HN -0.088 nan 8.250 nan 0.000 0.436 92 T N 2.995 117.634 114.554 0.141 0.000 2.881 92 T HA 0.409 4.763 4.350 0.007 0.000 0.291 92 T C -2.400 172.338 174.700 0.063 0.000 0.990 92 T CA -1.267 60.905 62.100 0.121 0.000 0.976 92 T CB 1.606 70.522 68.868 0.079 0.000 0.970 92 T HN 0.273 nan 8.240 nan 0.000 0.438 93 P HA 0.125 nan 4.420 nan 0.000 0.270 93 P C -0.039 177.366 177.300 0.174 0.000 1.227 93 P CA -0.296 62.810 63.100 0.011 0.000 0.788 93 P CB 0.272 31.943 31.700 -0.049 0.000 0.926 94 H N -0.549 118.563 119.070 0.070 0.000 2.972 94 H HA 0.262 4.821 4.556 0.007 0.000 0.343 94 H C 0.257 175.742 175.328 0.261 0.000 1.054 94 H CA -0.644 55.520 56.048 0.193 0.000 1.412 94 H CB 0.436 30.344 29.762 0.243 0.000 1.385 94 H HN 0.455 nan 8.280 nan 0.000 0.600 95 A N 4.306 127.371 122.820 0.408 0.000 2.274 95 A HA 0.325 4.649 4.320 0.007 0.000 0.309 95 A C 0.138 177.942 177.584 0.367 0.000 1.226 95 A CA -0.680 51.586 52.037 0.381 0.000 0.853 95 A CB 0.199 19.435 19.000 0.393 0.000 1.146 95 A HN 0.647 nan 8.150 nan 0.000 0.518 96 I N 2.455 123.179 120.570 0.256 0.000 2.533 96 I HA 0.146 4.320 4.170 0.007 0.000 0.284 96 I C 1.318 177.490 176.117 0.092 0.000 1.109 96 I CA 0.193 61.549 61.300 0.093 0.000 1.412 96 I CB 1.423 39.460 38.000 0.061 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.433 128.112 122.820 -0.235 0.000 1.993 97 A HA 0.700 5.024 4.320 0.007 0.000 0.207 97 A C 0.806 178.237 177.584 -0.254 0.000 1.224 97 A CA 0.729 52.493 52.037 -0.455 0.000 0.749 97 A CB 0.284 18.503 19.000 -1.302 0.000 0.884 97 A HN 0.756 nan 8.150 nan 0.000 0.467 98 A N -1.085 121.603 122.820 -0.219 0.000 2.612 98 A HA 0.690 5.014 4.320 0.007 0.000 0.293 98 A C -1.353 176.162 177.584 -0.115 0.000 1.075 98 A CA -0.257 51.697 52.037 -0.139 0.000 0.680 98 A CB 0.718 19.632 19.000 -0.143 0.000 1.279 98 A HN 0.676 nan 8.150 nan 0.000 0.411 99 I N 0.957 121.484 120.570 -0.072 0.000 2.686 99 I HA 0.680 4.854 4.170 0.007 0.000 0.295 99 I C -0.384 175.709 176.117 -0.039 0.000 1.114 99 I CA -0.324 60.942 61.300 -0.056 0.000 1.038 99 I CB 2.264 40.251 38.000 -0.021 0.000 1.238 99 I HN 0.894 nan 8.210 nan 0.000 0.420 100 S N 7.213 122.890 115.700 -0.038 0.000 2.513 100 S HA 0.741 5.215 4.470 0.007 0.000 0.299 100 S C -0.853 173.741 174.600 -0.010 0.000 1.087 100 S CA -0.874 57.312 58.200 -0.024 0.000 1.012 100 S CB 1.908 65.091 63.200 -0.029 0.000 1.044 100 S HN 0.624 nan 8.310 nan 0.000 0.485 101 M N 2.303 121.902 119.600 -0.001 0.000 2.321 101 M HA 0.780 5.264 4.480 0.007 0.000 0.315 101 M C -0.605 175.697 176.300 0.004 0.000 1.052 101 M CA -0.500 54.805 55.300 0.009 0.000 0.936 101 M CB 2.285 34.895 32.600 0.016 0.000 1.639 101 M HN 1.038 nan 8.290 nan 0.000 0.433 102 A N 2.654 125.478 122.820 0.006 0.000 2.605 102 A HA 0.821 5.145 4.320 0.007 0.000 0.294 102 A C -0.923 176.665 177.584 0.006 0.000 1.062 102 A CA -0.847 51.191 52.037 0.003 0.000 0.682 102 A CB 1.224 20.223 19.000 -0.002 0.000 1.278 102 A HN 0.911 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.744 4.740 0.007 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.491 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667