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 3eae_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHAFKPGDLV FAKMKGYPHW PARIDDIADG AVKPPPNKYP IFFFGTHETA DATA SEQUENCE FLGPKDLFPY DKCKDKYGKP NKRKGFNEGL WEIQNNPHAS YS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.029 177.300 -0.451 0.000 1.155 2 P CA 0.000 62.827 63.100 -0.455 0.000 0.800 2 P CB 0.000 31.563 31.700 -0.229 0.000 0.726 3 H N -0.460 118.545 119.070 -0.107 0.000 2.797 3 H HA 0.821 5.376 4.556 -0.001 0.000 0.362 3 H C 0.034 175.258 175.328 -0.172 0.000 1.183 3 H CA -0.991 54.997 56.048 -0.100 0.000 1.197 3 H CB 1.579 31.303 29.762 -0.063 0.000 1.835 3 H HN 0.637 nan 8.280 nan 0.000 0.567 4 A N 0.848 123.692 122.820 0.039 0.000 2.406 4 A HA 0.218 4.538 4.320 -0.001 0.000 0.243 4 A C -0.686 176.861 177.584 -0.063 0.000 1.082 4 A CA -0.220 51.799 52.037 -0.031 0.000 0.786 4 A CB -0.224 18.833 19.000 0.095 0.000 1.029 4 A HN 0.448 nan 8.150 nan 0.000 0.495 5 F N 0.674 120.583 119.950 -0.069 0.000 2.518 5 F HA 0.338 4.865 4.527 -0.001 0.000 0.359 5 F C 1.149 176.911 175.800 -0.062 0.000 1.118 5 F CA 0.988 58.874 58.000 -0.191 0.000 1.287 5 F CB 0.784 39.417 39.000 -0.611 0.000 1.132 5 F HN 0.595 nan 8.300 nan 0.000 0.587 6 K N 2.509 123.023 120.400 0.189 0.000 2.443 6 K HA 0.632 4.951 4.320 -0.001 0.000 0.251 6 K C -3.251 173.425 176.600 0.127 0.000 0.972 6 K CA -2.424 53.953 56.287 0.151 0.000 0.833 6 K CB 1.681 34.235 32.500 0.091 0.000 1.317 6 K HN 0.084 nan 8.250 nan 0.000 0.441 7 P HA -0.029 nan 4.420 nan 0.000 0.261 7 P C 0.535 177.873 177.300 0.064 0.000 1.173 7 P CA 1.491 64.639 63.100 0.080 0.000 0.760 7 P CB 0.468 32.203 31.700 0.059 0.000 0.783 8 G N 1.947 110.799 108.800 0.087 0.000 2.195 8 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.224 8 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.224 8 G C -0.128 174.906 174.900 0.225 0.000 0.990 8 G CA -0.405 44.783 45.100 0.147 0.000 0.639 8 G HN 0.494 nan 8.290 nan 0.000 0.514 9 D N 0.943 121.437 120.400 0.157 0.000 2.425 9 D HA 0.452 5.091 4.640 -0.001 0.000 0.247 9 D C 0.966 177.348 176.300 0.137 0.000 1.147 9 D CA 0.249 54.357 54.000 0.180 0.000 0.879 9 D CB 0.822 41.771 40.800 0.248 0.000 1.179 9 D HN 0.334 nan 8.370 nan 0.000 0.456 10 L N 2.469 123.780 121.223 0.147 0.000 2.289 10 L HA 0.525 4.864 4.340 -0.001 0.000 0.285 10 L C 0.261 177.213 176.870 0.137 0.000 1.049 10 L CA -0.819 54.055 54.840 0.056 0.000 0.804 10 L CB 1.165 43.168 42.059 -0.093 0.000 1.195 10 L HN 0.169 nan 8.230 nan 0.000 0.428 11 V N -0.484 119.455 119.914 0.042 0.000 3.181 11 V HA 0.585 4.704 4.120 -0.001 0.000 0.308 11 V C -1.060 175.031 176.094 -0.006 0.000 1.214 11 V CA -0.944 61.438 62.300 0.137 0.000 1.053 11 V CB 2.212 34.058 31.823 0.038 0.000 1.069 11 V HN 0.418 nan 8.190 nan 0.000 0.441 12 F N 1.337 121.499 119.950 0.353 0.000 2.421 12 F HA 0.859 5.385 4.527 -0.001 0.000 0.337 12 F C 0.707 176.684 175.800 0.294 0.000 1.105 12 F CA -0.024 58.162 58.000 0.309 0.000 1.049 12 F CB 1.854 41.022 39.000 0.281 0.000 1.139 12 F HN 0.906 nan 8.300 nan 0.000 0.479 13 A N 3.317 126.368 122.820 0.384 0.000 2.318 13 A HA 0.691 5.010 4.320 -0.001 0.000 0.317 13 A C -0.918 176.859 177.584 0.321 0.000 1.159 13 A CA -0.863 51.338 52.037 0.273 0.000 0.799 13 A CB 1.189 20.189 19.000 -0.000 0.000 1.194 13 A HN 0.570 nan 8.150 nan 0.000 0.479 14 K N 2.632 123.151 120.400 0.199 0.000 2.213 14 K HA 0.707 5.027 4.320 -0.001 0.000 0.270 14 K C -0.739 175.913 176.600 0.087 0.000 1.002 14 K CA 0.081 56.363 56.287 -0.008 0.000 0.868 14 K CB 0.582 32.937 32.500 -0.241 0.000 1.093 14 K HN 0.757 nan 8.250 nan 0.000 0.454 15 M N 2.498 122.149 119.600 0.085 0.000 2.644 15 M HA 0.377 4.856 4.480 -0.001 0.000 0.304 15 M C -0.458 175.924 176.300 0.137 0.000 1.215 15 M CA -1.075 54.282 55.300 0.096 0.000 0.871 15 M CB 2.136 34.737 32.600 0.002 0.000 1.740 15 M HN 0.427 nan 8.290 nan 0.000 0.464 16 K N 0.295 120.767 120.400 0.119 0.000 2.350 16 K HA 0.322 4.642 4.320 -0.001 0.000 0.279 16 K C 0.781 177.423 176.600 0.070 0.000 1.027 16 K CA 1.199 57.534 56.287 0.081 0.000 0.969 16 K CB 0.450 32.981 32.500 0.050 0.000 0.954 16 K HN 0.882 nan 8.250 nan 0.000 0.474 17 G N 2.721 111.494 108.800 -0.045 0.000 2.176 17 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 17 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 17 G C -0.719 173.892 174.900 -0.482 0.000 0.979 17 G CA 0.216 45.161 45.100 -0.258 0.000 0.641 17 G HN 0.588 nan 8.290 nan 0.000 0.530 18 Y N 0.876 121.179 120.300 0.006 0.000 2.536 18 Y HA 0.630 5.179 4.550 -0.001 0.000 0.347 18 Y C -1.970 173.996 175.900 0.111 0.000 1.000 18 Y CA -2.257 55.893 58.100 0.084 0.000 1.051 18 Y CB 2.066 40.563 38.460 0.061 0.000 1.259 18 Y HN -0.021 nan 8.280 nan 0.000 0.468 19 P HA 0.115 nan 4.420 nan 0.000 0.276 19 P C -1.038 176.480 177.300 0.364 0.000 1.252 19 P CA -0.378 62.865 63.100 0.239 0.000 0.802 19 P CB 0.654 32.370 31.700 0.027 0.000 1.035 20 H N -0.535 118.569 119.070 0.057 0.000 3.034 20 H HA 0.031 4.587 4.556 -0.001 0.000 0.324 20 H C -0.387 175.269 175.328 0.548 0.000 1.015 20 H CA 1.027 57.097 56.048 0.037 0.000 1.429 20 H CB -0.086 29.175 29.762 -0.835 0.000 1.429 20 H HN 0.411 nan 8.280 nan 0.000 0.585 21 W N 5.831 127.456 121.300 0.542 0.000 2.656 21 W HA 0.235 4.895 4.660 -0.001 0.000 0.327 21 W C -2.734 173.943 176.519 0.263 0.000 1.041 21 W CA -2.794 54.842 57.345 0.485 0.000 1.229 21 W CB 2.157 31.872 29.460 0.423 0.000 1.397 21 W HN 0.468 nan 8.180 nan 0.000 0.479 22 P HA 0.189 nan 4.420 nan 0.000 0.263 22 P C -0.757 176.677 177.300 0.224 0.000 1.195 22 P CA 0.655 63.631 63.100 -0.207 0.000 0.762 22 P CB 1.164 32.655 31.700 -0.348 0.000 0.799 23 A N 3.972 126.813 122.820 0.034 0.000 2.588 23 A HA 0.804 5.123 4.320 -0.001 0.000 0.290 23 A C -0.738 176.744 177.584 -0.169 0.000 1.136 23 A CA -0.843 51.046 52.037 -0.247 0.000 0.681 23 A CB 1.774 20.432 19.000 -0.569 0.000 1.282 23 A HN 0.645 nan 8.150 nan 0.000 0.421 24 R N 0.249 120.543 120.500 -0.343 0.000 2.795 24 R HA 0.697 5.036 4.340 -0.001 0.000 0.275 24 R C -1.163 175.036 176.300 -0.167 0.000 0.981 24 R CA -0.848 55.166 56.100 -0.143 0.000 0.917 24 R CB 0.936 31.227 30.300 -0.015 0.000 1.202 24 R HN 0.457 nan 8.270 nan 0.000 0.469 25 I N 2.552 123.061 120.570 -0.102 0.000 2.581 25 I HA 0.069 4.239 4.170 -0.001 0.000 0.285 25 I C 0.067 176.182 176.117 -0.003 0.000 1.129 25 I CA 0.215 61.476 61.300 -0.064 0.000 1.397 25 I CB -0.153 37.826 38.000 -0.035 0.000 1.399 25 I HN 0.621 nan 8.210 nan 0.000 0.537 26 D N 4.601 124.998 120.400 -0.004 0.000 2.387 26 D HA 0.170 4.809 4.640 -0.001 0.000 0.251 26 D C -0.155 176.171 176.300 0.044 0.000 1.141 26 D CA -0.165 53.835 54.000 -0.000 0.000 0.987 26 D CB 0.950 41.733 40.800 -0.029 0.000 1.116 26 D HN 0.377 nan 8.370 nan 0.000 0.491 27 D N -0.222 120.194 120.400 0.026 0.000 2.249 27 D HA 0.281 4.920 4.640 -0.001 0.000 0.246 27 D C 0.904 177.235 176.300 0.053 0.000 1.114 27 D CA -0.334 53.692 54.000 0.044 0.000 0.854 27 D CB 1.373 42.184 40.800 0.019 0.000 1.132 27 D HN 0.308 nan 8.370 nan 0.000 0.461 28 I N 2.779 123.395 120.570 0.076 0.000 2.584 28 I HA 0.053 4.222 4.170 -0.001 0.000 0.255 28 I C 2.130 178.278 176.117 0.052 0.000 1.145 28 I CA 1.481 62.832 61.300 0.086 0.000 1.462 28 I CB -1.166 36.889 38.000 0.092 0.000 1.102 28 I HN 0.616 nan 8.210 nan 0.000 0.433 29 A N -0.324 122.517 122.820 0.036 0.000 2.225 29 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 29 A C 1.869 179.462 177.584 0.015 0.000 1.164 29 A CA 1.610 53.660 52.037 0.021 0.000 0.710 29 A CB -0.644 18.365 19.000 0.016 0.000 0.780 29 A HN 0.676 nan 8.150 nan 0.000 0.473 30 D N -0.396 120.014 120.400 0.017 0.000 2.259 30 D HA 0.111 4.750 4.640 -0.001 0.000 0.216 30 D C 1.471 177.778 176.300 0.012 0.000 0.961 30 D CA 1.041 55.044 54.000 0.006 0.000 0.878 30 D CB -0.415 40.381 40.800 -0.007 0.000 1.009 30 D HN 0.370 nan 8.370 nan 0.000 0.490 31 G N -0.219 108.598 108.800 0.028 0.000 2.611 31 G HA2 0.370 4.329 3.960 -0.001 0.000 0.273 31 G HA3 0.370 4.329 3.960 -0.001 0.000 0.273 31 G C 0.074 174.996 174.900 0.037 0.000 1.305 31 G CA 0.272 45.395 45.100 0.039 0.000 1.010 31 G HN 0.159 nan 8.290 nan 0.000 0.509 32 A N -0.672 122.172 122.820 0.041 0.000 2.793 32 A HA 0.575 4.895 4.320 -0.001 0.000 0.301 32 A C -0.362 177.245 177.584 0.038 0.000 1.172 32 A CA -0.219 51.837 52.037 0.031 0.000 0.973 32 A CB 0.198 19.211 19.000 0.022 0.000 1.164 32 A HN 0.592 nan 8.150 nan 0.000 0.542 33 V N 0.123 120.072 119.914 0.059 0.000 2.525 33 V HA 0.623 4.743 4.120 -0.001 0.000 0.299 33 V C 0.277 176.387 176.094 0.027 0.000 1.034 33 V CA -0.647 61.695 62.300 0.070 0.000 0.863 33 V CB 1.333 33.259 31.823 0.171 0.000 0.999 33 V HN 0.475 nan 8.190 nan 0.000 0.423 34 K N 5.559 125.933 120.400 -0.042 0.000 2.312 34 K HA 0.643 4.963 4.320 -0.001 0.000 0.287 34 K C -2.145 174.300 176.600 -0.257 0.000 1.062 34 K CA -1.321 54.902 56.287 -0.107 0.000 0.934 34 K CB 0.004 32.450 32.500 -0.091 0.000 1.027 34 K HN 0.650 nan 8.250 nan 0.000 0.478 35 P HA 0.334 nan 4.420 nan 0.000 0.278 35 P C -2.559 174.456 177.300 -0.475 0.000 1.238 35 P CA -1.436 61.255 63.100 -0.682 0.000 0.794 35 P CB 0.246 31.678 31.700 -0.447 0.000 0.955 36 P HA 0.153 nan 4.420 nan 0.000 0.269 36 P C -2.338 174.832 177.300 -0.217 0.000 1.211 36 P CA -0.741 62.190 63.100 -0.281 0.000 0.781 36 P CB -1.313 30.250 31.700 -0.230 0.000 0.877 37 P HA -0.059 nan 4.420 nan 0.000 0.262 37 P C 0.240 177.479 177.300 -0.101 0.000 1.182 37 P CA 0.676 63.709 63.100 -0.113 0.000 0.761 37 P CB -0.117 31.541 31.700 -0.070 0.000 0.795 38 N N 0.986 119.612 118.700 -0.122 0.000 2.710 38 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 38 N C -0.808 174.654 175.510 -0.081 0.000 1.059 38 N CA 1.172 54.164 53.050 -0.097 0.000 0.720 38 N CB -0.797 37.702 38.487 0.021 0.000 0.983 38 N HN 0.403 nan 8.380 nan 0.000 0.544 39 K N 0.321 120.601 120.400 -0.199 0.000 2.328 39 K HA 0.401 4.721 4.320 -0.001 0.000 0.246 39 K C -0.801 175.666 176.600 -0.221 0.000 0.955 39 K CA -0.577 55.672 56.287 -0.063 0.000 0.817 39 K CB 1.345 33.850 32.500 0.008 0.000 1.208 39 K HN 0.068 nan 8.250 nan 0.000 0.432 40 Y N 0.911 121.314 120.300 0.173 0.000 2.468 40 Y HA 0.285 4.834 4.550 -0.001 0.000 0.342 40 Y C -2.085 173.962 175.900 0.247 0.000 1.021 40 Y CA -2.465 55.738 58.100 0.171 0.000 1.079 40 Y CB 1.550 40.022 38.460 0.021 0.000 1.226 40 Y HN 0.379 nan 8.280 nan 0.000 0.460 41 P HA 0.140 nan 4.420 nan 0.000 0.276 41 P C -0.804 176.426 177.300 -0.117 0.000 1.253 41 P CA 0.279 63.326 63.100 -0.089 0.000 0.766 41 P CB 0.729 32.423 31.700 -0.010 0.000 0.845 42 I N 4.691 125.109 120.570 -0.254 0.000 2.404 42 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 42 I C 0.018 175.906 176.117 -0.383 0.000 0.992 42 I CA -0.931 60.152 61.300 -0.361 0.000 1.149 42 I CB 0.863 38.534 38.000 -0.549 0.000 1.315 42 I HN 0.274 nan 8.210 nan 0.000 0.446 43 F N 6.862 126.499 119.950 -0.521 0.000 2.404 43 F HA 0.518 5.044 4.527 -0.001 0.000 0.354 43 F C -0.815 174.582 175.800 -0.672 0.000 1.122 43 F CA -0.664 57.051 58.000 -0.475 0.000 1.080 43 F CB 0.724 39.497 39.000 -0.379 0.000 1.131 43 F HN 0.185 nan 8.300 nan 0.000 0.471 44 F N 6.651 125.985 119.950 -1.027 0.000 2.411 44 F HA 0.342 4.869 4.527 -0.000 0.000 0.355 44 F C -0.181 175.069 175.800 -0.917 0.000 1.117 44 F CA -0.495 57.032 58.000 -0.789 0.000 1.139 44 F CB 0.338 38.887 39.000 -0.752 0.000 1.120 44 F HN 0.258 nan 8.300 nan 0.000 0.493 45 F N 1.516 121.379 119.950 -0.144 0.000 2.490 45 F HA 0.398 4.925 4.527 -0.001 0.000 0.336 45 F C 1.455 177.220 175.800 -0.058 0.000 1.178 45 F CA 0.846 58.778 58.000 -0.113 0.000 1.301 45 F CB 0.099 39.030 39.000 -0.115 0.000 1.175 45 F HN 0.727 nan 8.300 nan 0.000 0.593 46 G N 0.547 109.315 108.800 -0.053 0.000 4.526 46 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.217 46 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.217 46 G C 1.203 175.787 174.900 -0.526 0.000 1.428 46 G CA 0.587 45.595 45.100 -0.152 0.000 0.928 46 G HN 0.926 nan 8.290 nan 0.000 0.639 47 T N -2.401 111.945 114.554 -0.347 0.000 3.043 47 T HA 0.199 4.548 4.350 -0.001 0.000 0.263 47 T C 1.208 175.653 174.700 -0.425 0.000 1.094 47 T CA 1.463 63.334 62.100 -0.382 0.000 1.127 47 T CB -0.337 68.293 68.868 -0.396 0.000 0.905 47 T HN 1.450 nan 8.240 nan 0.000 0.490 48 H N 0.630 119.501 119.070 -0.331 0.000 2.862 48 H HA -0.094 4.461 4.556 -0.001 0.000 0.290 48 H C -0.133 174.969 175.328 -0.377 0.000 1.211 48 H CA 0.833 56.605 56.048 -0.459 0.000 1.140 48 H CB -2.404 27.439 29.762 0.134 0.000 1.341 48 H HN 0.644 nan 8.280 nan 0.000 0.392 49 E N 0.633 120.596 120.200 -0.395 0.000 2.283 49 E HA 0.504 4.853 4.350 -0.001 0.000 0.267 49 E C 0.698 177.200 176.600 -0.163 0.000 1.045 49 E CA -0.099 56.150 56.400 -0.252 0.000 0.884 49 E CB 1.247 30.728 29.700 -0.365 0.000 1.106 49 E HN 0.399 nan 8.360 nan 0.000 0.408 50 T N -1.435 113.072 114.554 -0.078 0.000 2.893 50 T HA 0.834 5.183 4.350 -0.001 0.000 0.293 50 T C -0.754 173.881 174.700 -0.109 0.000 1.027 50 T CA -0.805 61.252 62.100 -0.072 0.000 0.988 50 T CB 1.738 70.553 68.868 -0.089 0.000 1.043 50 T HN 0.485 nan 8.240 nan 0.000 0.461 51 A N 1.632 124.374 122.820 -0.130 0.000 2.593 51 A HA 0.821 5.141 4.320 -0.001 0.000 0.290 51 A C -1.796 175.607 177.584 -0.302 0.000 1.126 51 A CA -1.017 50.939 52.037 -0.135 0.000 0.695 51 A CB 1.179 20.224 19.000 0.075 0.000 1.290 51 A HN 0.716 nan 8.150 nan 0.000 0.414 52 F N 0.434 120.407 119.950 0.039 0.000 2.427 52 F HA 0.689 5.215 4.527 -0.002 0.000 0.346 52 F C -0.033 175.793 175.800 0.043 0.000 1.120 52 F CA -0.298 57.719 58.000 0.029 0.000 1.033 52 F CB 1.534 40.539 39.000 0.009 0.000 1.126 52 F HN 0.335 nan 8.300 nan 0.000 0.462 53 L N 2.328 123.689 121.223 0.229 0.000 2.388 53 L HA 0.704 5.044 4.340 -0.001 0.000 0.264 53 L C 0.340 177.330 176.870 0.200 0.000 0.998 53 L CA -1.021 53.919 54.840 0.166 0.000 0.817 53 L CB 2.207 44.326 42.059 0.100 0.000 1.338 53 L HN 0.703 nan 8.230 nan 0.000 0.414 54 G N 0.877 109.779 108.800 0.169 0.000 2.537 54 G HA2 0.379 4.338 3.960 -0.001 0.000 0.273 54 G HA3 0.379 4.338 3.960 -0.001 0.000 0.273 54 G C -2.093 172.909 174.900 0.170 0.000 1.189 54 G CA -1.098 44.122 45.100 0.201 0.000 0.881 54 G HN 0.441 nan 8.290 nan 0.000 0.535 55 P HA -0.103 nan 4.420 nan 0.000 0.221 55 P C 1.672 179.036 177.300 0.106 0.000 1.145 55 P CA 1.312 64.546 63.100 0.223 0.000 0.795 55 P CB 0.164 32.066 31.700 0.337 0.000 0.775 56 K N -0.994 119.451 120.400 0.074 0.000 2.362 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.200 56 K C 0.626 177.230 176.600 0.007 0.000 1.046 56 K CA 1.340 57.638 56.287 0.018 0.000 0.952 56 K CB -0.351 32.185 32.500 0.060 0.000 0.753 56 K HN 0.050 nan 8.250 nan 0.000 0.466 57 D N 0.786 121.224 120.400 0.064 0.000 2.395 57 D HA 0.182 4.822 4.640 -0.001 0.000 0.213 57 D C -0.333 176.102 176.300 0.224 0.000 1.110 57 D CA 0.069 54.180 54.000 0.185 0.000 0.835 57 D CB 0.476 41.370 40.800 0.158 0.000 0.965 57 D HN 0.173 nan 8.370 nan 0.000 0.505 58 L N 0.820 122.051 121.223 0.014 0.000 2.319 58 L HA 0.423 4.762 4.340 -0.001 0.000 0.281 58 L C -0.795 176.118 176.870 0.073 0.000 1.005 58 L CA -0.645 54.200 54.840 0.010 0.000 0.828 58 L CB 1.133 42.919 42.059 -0.455 0.000 1.227 58 L HN -0.264 nan 8.230 nan 0.000 0.415 59 F N 3.594 123.715 119.950 0.285 0.000 2.427 59 F HA 0.424 4.950 4.527 -0.001 0.000 0.348 59 F C -2.079 173.982 175.800 0.436 0.000 1.125 59 F CA -2.387 55.849 58.000 0.393 0.000 0.989 59 F CB 1.603 40.881 39.000 0.464 0.000 1.165 59 F HN 0.247 nan 8.300 nan 0.000 0.442 60 P HA -0.094 nan 4.420 nan 0.000 0.265 60 P C 0.219 177.806 177.300 0.479 0.000 1.193 60 P CA 0.314 63.684 63.100 0.450 0.000 0.765 60 P CB 0.436 32.321 31.700 0.309 0.000 0.823 61 Y N 3.963 124.446 120.300 0.306 0.000 2.200 61 Y HA -0.238 4.311 4.550 -0.001 0.000 0.290 61 Y C 1.699 177.765 175.900 0.277 0.000 1.137 61 Y CA 1.836 60.122 58.100 0.309 0.000 1.163 61 Y CB -0.343 38.161 38.460 0.073 0.000 0.988 61 Y HN 0.306 nan 8.280 nan 0.000 0.518 62 D N 0.320 120.809 120.400 0.149 0.000 2.117 62 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 62 D C 2.024 178.315 176.300 -0.015 0.000 0.987 62 D CA 1.364 55.363 54.000 -0.001 0.000 0.829 62 D CB -0.245 40.606 40.800 0.085 0.000 0.961 62 D HN 0.368 nan 8.370 nan 0.000 0.460 63 K N 0.120 120.561 120.400 0.069 0.000 2.148 63 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 63 K C 1.236 177.853 176.600 0.029 0.000 1.050 63 K CA 0.884 57.205 56.287 0.057 0.000 0.942 63 K CB 0.131 32.694 32.500 0.106 0.000 0.724 63 K HN 0.151 nan 8.250 nan 0.000 0.446 64 C N 0.895 120.248 119.300 0.087 0.000 3.183 64 C HA 0.188 4.647 4.460 -0.001 0.000 0.285 64 C C 1.682 176.564 174.990 -0.180 0.000 1.313 64 C CA -0.556 58.465 59.018 0.005 0.000 1.711 64 C CB -0.190 27.737 27.740 0.313 0.000 2.135 64 C HN 0.490 nan 8.230 nan 0.000 0.651 65 K N 1.104 121.429 120.400 -0.124 0.000 2.217 65 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 65 K C 0.945 177.430 176.600 -0.191 0.000 1.051 65 K CA 1.505 57.704 56.287 -0.147 0.000 0.952 65 K CB -0.195 32.070 32.500 -0.391 0.000 0.736 65 K HN 0.177 nan 8.250 nan 0.000 0.453 66 D N 1.769 122.049 120.400 -0.200 0.000 2.116 66 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 66 D C 1.846 177.997 176.300 -0.249 0.000 0.998 66 D CA 1.460 55.350 54.000 -0.183 0.000 0.836 66 D CB 0.040 40.743 40.800 -0.162 0.000 0.951 66 D HN 0.354 nan 8.370 nan 0.000 0.449 67 K N -1.148 119.007 120.400 -0.409 0.000 2.044 67 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 67 K C 1.540 177.770 176.600 -0.617 0.000 1.049 67 K CA 0.800 56.731 56.287 -0.593 0.000 0.945 67 K CB 0.059 32.006 32.500 -0.921 0.000 0.724 67 K HN 0.123 nan 8.250 nan 0.000 0.440 68 Y N -0.721 119.268 120.300 -0.518 0.000 2.458 68 Y HA 0.291 4.840 4.550 -0.001 0.000 0.254 68 Y C 1.262 176.908 175.900 -0.423 0.000 1.120 68 Y CA -0.037 57.656 58.100 -0.679 0.000 1.282 68 Y CB 0.415 38.105 38.460 -1.284 0.000 1.109 68 Y HN 0.030 nan 8.280 nan 0.000 0.526 69 G N 1.504 110.227 108.800 -0.128 0.000 3.343 69 G HA2 0.326 4.286 3.960 -0.001 0.000 0.264 69 G HA3 0.326 4.286 3.960 -0.001 0.000 0.264 69 G C -0.064 174.933 174.900 0.163 0.000 0.884 69 G CA -0.293 44.947 45.100 0.234 0.000 1.916 69 G HN 0.075 nan 8.290 nan 0.000 0.618 70 K N 0.917 121.434 120.400 0.195 0.000 2.422 70 K HA 0.395 4.715 4.320 -0.001 0.000 0.251 70 K C -2.687 174.022 176.600 0.181 0.000 0.933 70 K CA -1.921 54.439 56.287 0.121 0.000 0.798 70 K CB 2.773 35.284 32.500 0.017 0.000 1.238 70 K HN -0.003 nan 8.250 nan 0.000 0.428 71 P HA -0.015 nan 4.420 nan 0.000 0.265 71 P C -1.184 176.090 177.300 -0.045 0.000 1.187 71 P CA 0.143 63.313 63.100 0.115 0.000 0.766 71 P CB 0.393 32.133 31.700 0.067 0.000 0.820 72 N N 0.611 119.239 118.700 -0.121 0.000 2.262 72 N HA 0.489 5.229 4.740 -0.001 0.000 0.295 72 N C 0.678 176.101 175.510 -0.145 0.000 1.161 72 N CA -0.582 52.248 53.050 -0.367 0.000 0.767 72 N CB 0.895 38.683 38.487 -1.165 0.000 1.499 72 N HN 0.061 nan 8.380 nan 0.000 0.476 73 K N 1.108 121.439 120.400 -0.115 0.000 2.487 73 K HA 0.143 4.463 4.320 -0.001 0.000 0.192 73 K C 0.575 177.187 176.600 0.019 0.000 1.027 73 K CA 0.643 56.912 56.287 -0.030 0.000 1.054 73 K CB -0.507 31.976 32.500 -0.029 0.000 0.824 73 K HN 0.392 nan 8.250 nan 0.000 0.510 74 R N 0.903 121.416 120.500 0.023 0.000 2.643 74 R HA 0.224 4.563 4.340 -0.001 0.000 0.270 74 R C 0.457 176.918 176.300 0.269 0.000 1.061 74 R CA 0.211 56.417 56.100 0.176 0.000 1.107 74 R CB 0.051 30.545 30.300 0.322 0.000 0.999 74 R HN 0.423 nan 8.270 nan 0.000 0.460 75 K N 1.027 121.585 120.400 0.263 0.000 2.436 75 K HA 0.274 4.593 4.320 -0.001 0.000 0.282 75 K C 1.248 178.043 176.600 0.325 0.000 1.044 75 K CA 0.470 56.888 56.287 0.218 0.000 1.028 75 K CB -0.646 31.936 32.500 0.137 0.000 0.919 75 K HN 0.791 nan 8.250 nan 0.000 0.474 76 G N 1.200 110.149 108.800 0.248 0.000 2.213 76 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.236 76 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.236 76 G C 1.054 176.113 174.900 0.266 0.000 0.991 76 G CA 0.749 45.998 45.100 0.249 0.000 0.629 76 G HN 1.007 nan 8.290 nan 0.000 0.517 77 F N 2.079 122.054 119.950 0.041 0.000 2.146 77 F HA 0.042 4.568 4.527 -0.001 0.000 0.298 77 F C 2.339 178.032 175.800 -0.179 0.000 1.096 77 F CA 2.230 59.999 58.000 -0.385 0.000 1.275 77 F CB -0.045 38.594 39.000 -0.602 0.000 1.008 77 F HN 0.188 nan 8.300 nan 0.000 0.480 78 N N 0.359 119.140 118.700 0.135 0.000 2.216 78 N HA -0.176 4.563 4.740 -0.001 0.000 0.183 78 N C 1.839 177.394 175.510 0.074 0.000 1.017 78 N CA 1.257 54.373 53.050 0.111 0.000 0.861 78 N CB -0.589 37.974 38.487 0.127 0.000 0.986 78 N HN 0.492 nan 8.380 nan 0.000 0.428 79 E N 0.455 120.698 120.200 0.071 0.000 2.085 79 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 79 E C 1.902 178.571 176.600 0.114 0.000 0.994 79 E CA 1.330 57.789 56.400 0.099 0.000 0.801 79 E CB -0.262 29.481 29.700 0.071 0.000 0.743 79 E HN 0.360 nan 8.360 nan 0.000 0.453 80 G N 1.013 109.817 108.800 0.007 0.000 2.422 80 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 80 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 80 G C 1.571 176.349 174.900 -0.204 0.000 1.146 80 G CA 0.622 45.703 45.100 -0.033 0.000 0.769 80 G HN 0.205 nan 8.290 nan 0.000 0.547 81 L N -1.382 119.703 121.223 -0.230 0.000 2.046 81 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 81 L C 2.585 179.402 176.870 -0.088 0.000 1.077 81 L CA 1.165 55.907 54.840 -0.163 0.000 0.747 81 L CB -0.358 41.673 42.059 -0.046 0.000 0.896 81 L HN 0.453 nan 8.230 nan 0.000 0.432 82 W N 1.474 122.693 121.300 -0.135 0.000 2.335 82 W HA -0.217 4.442 4.660 -0.001 0.000 0.311 82 W C 2.412 178.828 176.519 -0.171 0.000 1.213 82 W CA 1.842 59.129 57.345 -0.098 0.000 1.274 82 W CB 0.005 29.445 29.460 -0.034 0.000 1.148 82 W HN 0.092 nan 8.180 nan 0.000 0.498 83 E N 0.006 120.190 120.200 -0.026 0.000 2.072 83 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 83 E C 2.206 178.286 176.600 -0.868 0.000 0.985 83 E CA 1.519 57.750 56.400 -0.281 0.000 0.801 83 E CB -0.539 29.055 29.700 -0.176 0.000 0.750 83 E HN 0.385 nan 8.360 nan 0.000 0.452 84 I N 0.827 120.729 120.570 -1.113 0.000 2.546 84 I HA -0.272 3.897 4.170 -0.001 0.000 0.255 84 I C 2.459 178.088 176.117 -0.813 0.000 1.163 84 I CA 1.084 61.627 61.300 -1.262 0.000 1.457 84 I CB 0.138 37.436 38.000 -1.169 0.000 1.092 84 I HN 0.103 nan 8.210 nan 0.000 0.434 85 Q N 0.241 119.699 119.800 -0.571 0.000 2.212 85 Q HA -0.113 4.226 4.340 -0.001 0.000 0.199 85 Q C 1.450 177.188 176.000 -0.436 0.000 0.950 85 Q CA 1.524 57.109 55.803 -0.364 0.000 0.863 85 Q CB 0.244 28.858 28.738 -0.207 0.000 0.944 85 Q HN 0.547 nan 8.270 nan 0.000 0.465 86 N N -0.497 117.796 118.700 -0.679 0.000 2.463 86 N HA 0.053 4.792 4.740 -0.001 0.000 0.183 86 N C -0.343 174.836 175.510 -0.553 0.000 1.064 86 N CA 0.174 52.777 53.050 -0.744 0.000 0.879 86 N CB 0.773 38.430 38.487 -1.385 0.000 1.148 86 N HN -0.055 nan 8.380 nan 0.000 0.451 87 N N -0.218 118.185 118.700 -0.495 0.000 2.700 87 N HA 0.152 4.891 4.740 -0.001 0.000 0.242 87 N C -2.466 172.982 175.510 -0.104 0.000 1.541 87 N CA -1.142 51.785 53.050 -0.206 0.000 0.764 87 N CB 1.013 39.461 38.487 -0.064 0.000 1.319 87 N HN -0.030 nan 8.380 nan 0.000 0.518 88 P HA -0.034 nan 4.420 nan 0.000 0.226 88 P C 0.269 177.542 177.300 -0.045 0.000 1.153 88 P CA 1.086 63.979 63.100 -0.345 0.000 0.777 88 P CB 0.313 31.609 31.700 -0.673 0.000 0.794 89 H N -1.234 117.918 119.070 0.137 0.000 2.592 89 H HA 0.457 5.013 4.556 -0.001 0.000 0.279 89 H C 0.896 176.228 175.328 0.008 0.000 1.089 89 H CA -0.578 55.518 56.048 0.080 0.000 1.150 89 H CB 0.226 29.999 29.762 0.019 0.000 1.575 89 H HN 0.088 nan 8.280 nan 0.000 0.547 90 A N 0.772 123.622 122.820 0.051 0.000 2.313 90 A HA 0.249 4.568 4.320 -0.001 0.000 0.261 90 A C 0.578 177.950 177.584 -0.353 0.000 1.090 90 A CA -0.246 51.658 52.037 -0.222 0.000 0.807 90 A CB 0.408 19.135 19.000 -0.455 0.000 1.055 90 A HN 0.222 nan 8.150 nan 0.000 0.492 91 S N -0.271 115.211 115.700 -0.363 0.000 2.430 91 S HA 0.297 4.766 4.470 -0.001 0.000 0.282 91 S C -0.452 173.851 174.600 -0.495 0.000 1.186 91 S CA -0.048 57.952 58.200 -0.333 0.000 1.060 91 S CB -0.548 62.526 63.200 -0.210 0.000 0.966 91 S HN 0.493 nan 8.310 nan 0.000 0.501 92 Y N 3.274 123.432 120.300 -0.236 0.000 2.625 92 Y HA 0.349 4.899 4.550 -0.001 0.000 0.285 92 Y C 1.455 177.244 175.900 -0.184 0.000 1.168 92 Y CA 0.061 58.018 58.100 -0.238 0.000 1.250 92 Y CB -0.358 37.940 38.460 -0.270 0.000 1.130 92 Y HN 0.695 nan 8.280 nan 0.000 0.526 93 S N 0.000 115.656 115.700 -0.074 0.000 2.498 93 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 93 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 93 S CB 0.000 63.161 63.200 -0.066 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517