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 2h88_1_D DATA FIRST_RESID 3 DATA SEQUENCE SKAASLHWTS ERAVSALLLG LLPAAYLYPG PAVDYSLAAA LTLHGHWGLG DATA SEQUENCE QVITDYVHGD TPIKVANTGL YVLSAITFTG LCYFNYYDVG ICKAVAMLWS DATA SEQUENCE I 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.001 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.200 63.200 0.000 0.000 0.593 4 K N 1.486 121.891 120.400 0.008 0.000 2.758 4 K HA 0.594 4.937 4.320 0.039 0.000 0.208 4 K C 1.441 178.053 176.600 0.020 0.000 1.091 4 K CA 0.399 56.692 56.287 0.010 0.000 1.059 4 K CB 0.823 33.331 32.500 0.013 0.000 0.801 4 K HN 0.360 nan 8.250 nan 0.000 0.470 5 A N 1.201 124.031 122.820 0.016 0.000 1.940 5 A HA -0.158 4.186 4.320 0.039 0.000 0.219 5 A C 2.289 179.892 177.584 0.032 0.000 1.176 5 A CA 2.092 54.142 52.037 0.022 0.000 0.631 5 A CB -0.316 18.689 19.000 0.007 0.000 0.814 5 A HN 0.386 nan 8.150 nan 0.000 0.446 6 A N 0.211 123.042 122.820 0.017 0.000 1.897 6 A HA -0.043 4.301 4.320 0.039 0.000 0.215 6 A C 2.502 180.135 177.584 0.081 0.000 1.181 6 A CA 2.156 54.211 52.037 0.031 0.000 0.620 6 A CB -0.904 18.092 19.000 -0.007 0.000 0.821 6 A HN 0.935 nan 8.150 nan 0.000 0.443 7 S N -0.056 115.675 115.700 0.051 0.000 2.406 7 S HA -0.020 4.474 4.470 0.039 0.000 0.228 7 S C 1.860 176.546 174.600 0.143 0.000 1.020 7 S CA 1.214 59.462 58.200 0.080 0.000 0.965 7 S CB -0.640 62.571 63.200 0.017 0.000 0.798 7 S HN 0.410 nan 8.310 nan 0.000 0.488 8 L N 0.705 121.984 121.223 0.093 0.000 2.046 8 L HA -0.095 4.269 4.340 0.039 0.000 0.208 8 L C 2.887 179.781 176.870 0.040 0.000 1.077 8 L CA 1.918 56.801 54.840 0.071 0.000 0.747 8 L CB -0.674 41.419 42.059 0.057 0.000 0.896 8 L HN 0.406 nan 8.230 nan 0.000 0.432 9 H N -1.235 117.795 119.070 -0.066 0.000 2.353 9 H HA -0.284 4.293 4.556 0.036 0.000 0.300 9 H C 1.950 177.145 175.328 -0.221 0.000 1.090 9 H CA 2.147 58.060 56.048 -0.224 0.000 1.327 9 H CB -0.274 29.345 29.762 -0.239 0.000 1.383 9 H HN 0.391 nan 8.280 nan 0.000 0.508 10 W N 1.093 122.264 121.300 -0.215 0.000 2.335 10 W HA -0.191 4.493 4.660 0.040 0.000 0.311 10 W C 2.312 178.704 176.519 -0.211 0.000 1.213 10 W CA 2.468 59.682 57.345 -0.218 0.000 1.274 10 W CB -0.579 28.824 29.460 -0.096 0.000 1.148 10 W HN 0.110 nan 8.180 nan 0.000 0.498 11 T N -0.062 114.517 114.554 0.042 0.000 2.708 11 T HA -0.216 4.157 4.350 0.039 0.000 0.266 11 T C 1.901 176.471 174.700 -0.217 0.000 1.037 11 T CA 2.024 64.071 62.100 -0.088 0.000 1.146 11 T CB -0.753 68.162 68.868 0.078 0.000 0.865 11 T HN 0.101 nan 8.240 nan 0.000 0.435 12 S N 1.261 116.829 115.700 -0.220 0.000 2.370 12 S HA -0.140 4.354 4.470 0.039 0.000 0.226 12 S C 2.075 176.564 174.600 -0.185 0.000 1.033 12 S CA 1.145 59.244 58.200 -0.169 0.000 1.011 12 S CB -0.313 62.766 63.200 -0.201 0.000 0.852 12 S HN 0.594 nan 8.310 nan 0.000 0.457 13 E N 0.547 120.438 120.200 -0.515 0.000 2.077 13 E HA -0.134 4.239 4.350 0.039 0.000 0.193 13 E C 2.373 178.856 176.600 -0.194 0.000 0.989 13 E CA 0.929 57.126 56.400 -0.339 0.000 0.800 13 E CB -0.062 29.302 29.700 -0.561 0.000 0.746 13 E HN 0.208 nan 8.360 nan 0.000 0.452 14 R N 0.406 120.670 120.500 -0.394 0.000 2.090 14 R HA -0.017 4.346 4.340 0.039 0.000 0.228 14 R C 2.094 178.299 176.300 -0.158 0.000 1.110 14 R CA 1.181 57.078 56.100 -0.338 0.000 0.973 14 R CB -0.423 29.539 30.300 -0.562 0.000 0.869 14 R HN 0.145 nan 8.270 nan 0.000 0.440 15 A N -0.004 122.745 122.820 -0.118 0.000 1.902 15 A HA -0.112 4.232 4.320 0.039 0.000 0.217 15 A C 2.230 179.817 177.584 0.005 0.000 1.181 15 A CA 1.576 53.588 52.037 -0.042 0.000 0.623 15 A CB -0.641 18.351 19.000 -0.013 0.000 0.818 15 A HN 0.123 nan 8.150 nan 0.000 0.443 16 V N -0.159 119.798 119.914 0.071 0.000 2.427 16 V HA -0.196 3.948 4.120 0.039 0.000 0.248 16 V C 2.770 178.884 176.094 0.032 0.000 1.051 16 V CA 2.191 64.548 62.300 0.095 0.000 1.048 16 V CB -0.685 31.270 31.823 0.221 0.000 0.666 16 V HN 0.557 nan 8.190 nan 0.000 0.456 17 S N 0.265 115.991 115.700 0.044 0.000 2.370 17 S HA -0.198 4.295 4.470 0.039 0.000 0.226 17 S C 2.246 176.791 174.600 -0.093 0.000 1.033 17 S CA 1.483 59.646 58.200 -0.062 0.000 1.011 17 S CB -0.492 62.717 63.200 0.015 0.000 0.852 17 S HN 0.661 nan 8.310 nan 0.000 0.457 18 A N 1.495 124.280 122.820 -0.058 0.000 1.883 18 A HA -0.091 4.253 4.320 0.039 0.000 0.217 18 A C 2.133 179.689 177.584 -0.046 0.000 1.186 18 A CA 1.599 53.605 52.037 -0.051 0.000 0.624 18 A CB -0.881 18.094 19.000 -0.042 0.000 0.822 18 A HN 0.418 nan 8.150 nan 0.000 0.444 19 L N -0.181 121.020 121.223 -0.036 0.000 1.990 19 L HA -0.188 4.175 4.340 0.039 0.000 0.213 19 L C 2.365 179.208 176.870 -0.045 0.000 1.072 19 L CA 1.966 56.790 54.840 -0.028 0.000 0.755 19 L CB -0.550 41.500 42.059 -0.014 0.000 0.889 19 L HN 0.431 nan 8.230 nan 0.000 0.432 20 L N -1.388 119.785 121.223 -0.083 0.000 2.043 20 L HA -0.264 4.099 4.340 0.039 0.000 0.212 20 L C 2.533 179.351 176.870 -0.087 0.000 1.075 20 L CA 1.251 56.025 54.840 -0.109 0.000 0.752 20 L CB -0.561 41.364 42.059 -0.224 0.000 0.891 20 L HN 0.398 nan 8.230 nan 0.000 0.432 21 L N 0.107 121.278 121.223 -0.086 0.000 2.012 21 L HA -0.144 4.220 4.340 0.039 0.000 0.210 21 L C 2.379 179.227 176.870 -0.035 0.000 1.073 21 L CA 2.297 57.099 54.840 -0.062 0.000 0.748 21 L CB -1.207 40.819 42.059 -0.055 0.000 0.891 21 L HN 0.176 nan 8.230 nan 0.000 0.431 22 G N -1.052 107.735 108.800 -0.023 0.000 2.422 22 G HA2 -0.194 3.789 3.960 0.039 0.000 0.218 22 G HA3 -0.194 3.789 3.960 0.039 0.000 0.218 22 G C 1.613 176.522 174.900 0.016 0.000 1.140 22 G CA 0.800 45.900 45.100 0.001 0.000 0.775 22 G HN 0.427 nan 8.290 nan 0.000 0.545 23 L N 0.052 121.277 121.223 0.004 0.000 2.201 23 L HA 0.015 4.378 4.340 0.039 0.000 0.212 23 L C 2.821 179.704 176.870 0.022 0.000 1.105 23 L CA 0.246 55.097 54.840 0.019 0.000 0.775 23 L CB -0.334 41.728 42.059 0.005 0.000 0.913 23 L HN 0.214 nan 8.230 nan 0.000 0.440 24 L N -0.100 121.121 121.223 -0.003 0.000 1.970 24 L HA -0.179 4.184 4.340 0.039 0.000 0.212 24 L C 0.026 176.909 176.870 0.022 0.000 1.071 24 L CA 1.693 56.526 54.840 -0.012 0.000 0.751 24 L CB -1.977 40.055 42.059 -0.045 0.000 0.889 24 L HN 0.235 nan 8.230 nan 0.000 0.432 25 P HA -0.137 nan 4.420 nan 0.000 0.216 25 P C 1.456 178.837 177.300 0.135 0.000 1.153 25 P CA 1.668 64.811 63.100 0.072 0.000 0.848 25 P CB -0.021 31.713 31.700 0.057 0.000 0.787 26 A N 0.001 122.909 122.820 0.147 0.000 1.972 26 A HA -0.093 4.251 4.320 0.039 0.000 0.219 26 A C 2.280 179.974 177.584 0.183 0.000 1.169 26 A CA 1.913 54.095 52.037 0.242 0.000 0.635 26 A CB -1.540 17.575 19.000 0.192 0.000 0.810 26 A HN 0.198 nan 8.150 nan 0.000 0.446 27 A N -1.867 121.021 122.820 0.113 0.000 1.969 27 A HA -0.050 4.294 4.320 0.039 0.000 0.218 27 A C 2.079 179.708 177.584 0.074 0.000 1.169 27 A CA 1.538 53.622 52.037 0.078 0.000 0.635 27 A CB -0.596 18.432 19.000 0.047 0.000 0.810 27 A HN 0.704 nan 8.150 nan 0.000 0.445 28 Y N 0.024 120.291 120.300 -0.056 0.000 2.365 28 Y HA 0.134 4.707 4.550 0.038 0.000 0.293 28 Y C 1.705 177.512 175.900 -0.154 0.000 1.119 28 Y CA 1.263 59.307 58.100 -0.094 0.000 1.203 28 Y CB 0.058 38.461 38.460 -0.095 0.000 1.026 28 Y HN 0.181 nan 8.280 nan 0.000 0.549 29 L N -1.574 119.518 121.223 -0.218 0.000 2.354 29 L HA 0.039 4.403 4.340 0.039 0.000 0.212 29 L C -0.208 176.108 176.870 -0.923 0.000 1.091 29 L CA 0.485 54.942 54.840 -0.638 0.000 0.828 29 L CB 0.026 41.639 42.059 -0.743 0.000 0.973 29 L HN 0.098 nan 8.230 nan 0.000 0.461 30 Y N -0.818 119.454 120.300 -0.047 0.000 2.555 30 Y HA 0.348 4.921 4.550 0.038 0.000 0.317 30 Y C -2.348 173.533 175.900 -0.031 0.000 0.928 30 Y CA -2.455 55.623 58.100 -0.038 0.000 1.116 30 Y CB -0.264 38.186 38.460 -0.016 0.000 1.169 30 Y HN -0.065 nan 8.280 nan 0.000 0.627 31 P HA 0.278 nan 4.420 nan 0.000 0.264 31 P C 0.615 177.936 177.300 0.035 0.000 1.183 31 P CA 0.843 63.953 63.100 0.016 0.000 0.763 31 P CB 0.948 32.629 31.700 -0.032 0.000 0.807 32 G N 2.992 111.809 108.800 0.029 0.000 2.341 32 G HA2 0.135 4.119 3.960 0.039 0.000 0.293 32 G HA3 0.135 4.119 3.960 0.039 0.000 0.293 32 G C -2.675 172.242 174.900 0.029 0.000 1.298 32 G CA -0.589 44.527 45.100 0.027 0.000 0.868 32 G HN 0.208 nan 8.290 nan 0.000 0.540 33 P HA -0.050 nan 4.420 nan 0.000 0.217 33 P C 1.946 179.375 177.300 0.214 0.000 1.150 33 P CA 2.312 65.489 63.100 0.129 0.000 0.832 33 P CB 0.010 31.821 31.700 0.185 0.000 0.787 34 A N 0.216 123.120 122.820 0.141 0.000 1.858 34 A HA -0.122 4.222 4.320 0.039 0.000 0.216 34 A C 2.544 180.197 177.584 0.115 0.000 1.190 34 A CA 2.076 54.189 52.037 0.126 0.000 0.617 34 A CB -1.640 17.397 19.000 0.061 0.000 0.827 34 A HN 0.079 nan 8.150 nan 0.000 0.443 35 V N 0.445 120.408 119.914 0.081 0.000 2.358 35 V HA -0.211 3.933 4.120 0.039 0.000 0.246 35 V C 2.189 178.310 176.094 0.044 0.000 1.047 35 V CA 2.234 64.573 62.300 0.066 0.000 1.035 35 V CB -0.841 31.025 31.823 0.071 0.000 0.658 35 V HN 0.482 nan 8.190 nan 0.000 0.452 36 D N -0.697 119.705 120.400 0.003 0.000 2.104 36 D HA -0.186 4.477 4.640 0.039 0.000 0.194 36 D C 2.018 178.231 176.300 -0.145 0.000 0.994 36 D CA 1.685 55.623 54.000 -0.104 0.000 0.830 36 D CB -0.261 40.399 40.800 -0.235 0.000 0.959 36 D HN 0.549 nan 8.370 nan 0.000 0.452 37 Y N 0.565 120.895 120.300 0.051 0.000 2.395 37 Y HA 0.011 4.583 4.550 0.037 0.000 0.293 37 Y C 2.685 178.641 175.900 0.093 0.000 1.123 37 Y CA 0.587 58.726 58.100 0.064 0.000 1.227 37 Y CB -0.189 38.303 38.460 0.052 0.000 1.012 37 Y HN -0.133 nan 8.280 nan 0.000 0.552 38 S N 0.036 115.853 115.700 0.194 0.000 2.368 38 S HA -0.142 4.351 4.470 0.039 0.000 0.224 38 S C 2.079 176.739 174.600 0.100 0.000 1.029 38 S CA 1.037 59.316 58.200 0.131 0.000 0.988 38 S CB -0.504 62.748 63.200 0.086 0.000 0.838 38 S HN 0.352 nan 8.310 nan 0.000 0.462 39 L N 0.979 122.245 121.223 0.072 0.000 2.083 39 L HA -0.133 4.231 4.340 0.039 0.000 0.209 39 L C 2.729 179.645 176.870 0.077 0.000 1.083 39 L CA 1.100 55.968 54.840 0.047 0.000 0.752 39 L CB -0.624 41.447 42.059 0.019 0.000 0.899 39 L HN 0.325 nan 8.230 nan 0.000 0.433 40 A N -0.043 122.844 122.820 0.112 0.000 1.883 40 A HA -0.213 4.131 4.320 0.039 0.000 0.217 40 A C 2.487 180.269 177.584 0.330 0.000 1.186 40 A CA 1.912 54.057 52.037 0.179 0.000 0.624 40 A CB -0.684 18.397 19.000 0.134 0.000 0.822 40 A HN 0.425 nan 8.150 nan 0.000 0.444 41 A N -0.380 122.645 122.820 0.342 0.000 1.872 41 A HA 0.252 4.596 4.320 0.039 0.000 0.214 41 A C 2.524 180.112 177.584 0.006 0.000 1.187 41 A CA 1.945 54.091 52.037 0.183 0.000 0.614 41 A CB -1.046 18.031 19.000 0.128 0.000 0.826 41 A HN 1.033 nan 8.150 nan 0.000 0.442 42 A N -0.256 122.578 122.820 0.023 0.000 1.902 42 A HA -0.025 4.318 4.320 0.039 0.000 0.217 42 A C 2.171 179.757 177.584 0.003 0.000 1.181 42 A CA 1.468 53.496 52.037 -0.015 0.000 0.623 42 A CB -0.637 18.357 19.000 -0.011 0.000 0.818 42 A HN 0.454 nan 8.150 nan 0.000 0.443 43 L N -0.711 120.530 121.223 0.030 0.000 2.083 43 L HA -0.163 4.200 4.340 0.039 0.000 0.209 43 L C 2.773 179.676 176.870 0.055 0.000 1.083 43 L CA 1.746 56.615 54.840 0.048 0.000 0.752 43 L CB -0.704 41.382 42.059 0.045 0.000 0.899 43 L HN 0.362 nan 8.230 nan 0.000 0.433 44 T N -0.204 114.376 114.554 0.043 0.000 2.770 44 T HA -0.152 4.221 4.350 0.039 0.000 0.263 44 T C 1.775 176.409 174.700 -0.110 0.000 1.039 44 T CA 1.047 63.150 62.100 0.006 0.000 1.142 44 T CB -0.157 68.731 68.868 0.034 0.000 0.868 44 T HN 0.072 nan 8.240 nan 0.000 0.435 45 L N 0.607 121.698 121.223 -0.221 0.000 2.027 45 L HA 0.016 4.380 4.340 0.039 0.000 0.206 45 L C 2.299 178.940 176.870 -0.382 0.000 1.074 45 L CA 1.925 56.475 54.840 -0.482 0.000 0.745 45 L CB -0.892 40.803 42.059 -0.606 0.000 0.898 45 L HN 0.323 nan 8.230 nan 0.000 0.433 46 H N -0.976 117.974 119.070 -0.200 0.000 2.319 46 H HA -0.097 4.481 4.556 0.038 0.000 0.299 46 H C 2.034 177.376 175.328 0.023 0.000 1.092 46 H CA 2.024 58.062 56.048 -0.016 0.000 1.302 46 H CB -0.502 29.260 29.762 -0.001 0.000 1.373 46 H HN 0.387 nan 8.280 nan 0.000 0.497 47 G N -1.396 107.439 108.800 0.059 0.000 2.418 47 G HA2 -0.338 3.646 3.960 0.039 0.000 0.217 47 G HA3 -0.338 3.646 3.960 0.039 0.000 0.217 47 G C 1.614 176.506 174.900 -0.014 0.000 1.158 47 G CA 1.079 46.186 45.100 0.012 0.000 0.771 47 G HN 0.565 nan 8.290 nan 0.000 0.545 48 H N -0.602 118.393 119.070 -0.125 0.000 2.290 48 H HA -0.101 4.467 4.556 0.020 0.000 0.298 48 H C 2.277 177.604 175.328 -0.000 0.000 1.087 48 H CA 2.063 58.027 56.048 -0.141 0.000 1.291 48 H CB -0.246 29.342 29.762 -0.291 0.000 1.369 48 H HN 0.360 nan 8.280 nan 0.000 0.492 49 W N 0.718 121.953 121.300 -0.108 0.000 2.363 49 W HA 0.010 4.696 4.660 0.045 0.000 0.296 49 W C 2.754 179.164 176.519 -0.182 0.000 1.212 49 W CA 1.301 58.571 57.345 -0.125 0.000 1.260 49 W CB -1.280 28.155 29.460 -0.042 0.000 1.131 49 W HN 0.428 nan 8.180 nan 0.000 0.530 50 G N 0.573 109.371 108.800 -0.003 0.000 2.433 50 G HA2 -0.234 3.750 3.960 0.039 0.000 0.216 50 G HA3 -0.234 3.750 3.960 0.039 0.000 0.216 50 G C 1.634 176.486 174.900 -0.079 0.000 1.186 50 G CA 1.057 46.095 45.100 -0.104 0.000 0.779 50 G HN 0.185 nan 8.290 nan 0.000 0.543 51 L N 1.043 122.215 121.223 -0.084 0.000 2.191 51 L HA 0.021 4.385 4.340 0.039 0.000 0.212 51 L C 3.111 179.909 176.870 -0.119 0.000 1.103 51 L CA 0.694 55.485 54.840 -0.082 0.000 0.769 51 L CB -0.540 41.474 42.059 -0.076 0.000 0.908 51 L HN 0.340 nan 8.230 nan 0.000 0.438 52 G N -0.895 107.806 108.800 -0.165 0.000 2.418 52 G HA2 -0.228 3.756 3.960 0.039 0.000 0.217 52 G HA3 -0.228 3.756 3.960 0.039 0.000 0.217 52 G C 1.536 176.364 174.900 -0.119 0.000 1.158 52 G CA 0.206 45.200 45.100 -0.177 0.000 0.771 52 G HN 0.265 nan 8.290 nan 0.000 0.545 53 Q N 0.163 119.909 119.800 -0.089 0.000 2.119 53 Q HA -0.009 4.355 4.340 0.039 0.000 0.201 53 Q C 2.950 178.853 176.000 -0.161 0.000 0.972 53 Q CA 0.780 56.522 55.803 -0.101 0.000 0.847 53 Q CB -0.561 28.135 28.738 -0.071 0.000 0.903 53 Q HN 0.423 nan 8.270 nan 0.000 0.433 54 V N 1.105 120.936 119.914 -0.139 0.000 2.358 54 V HA -0.226 3.918 4.120 0.039 0.000 0.246 54 V C 2.306 178.298 176.094 -0.169 0.000 1.047 54 V CA 1.303 63.505 62.300 -0.163 0.000 1.035 54 V CB -0.476 31.340 31.823 -0.010 0.000 0.658 54 V HN 0.251 nan 8.190 nan 0.000 0.452 55 I N -0.039 120.464 120.570 -0.112 0.000 2.179 55 I HA -0.230 3.963 4.170 0.039 0.000 0.242 55 I C 2.550 178.570 176.117 -0.161 0.000 1.088 55 I CA 1.831 63.071 61.300 -0.099 0.000 1.357 55 I CB -0.573 37.372 38.000 -0.091 0.000 1.051 55 I HN 0.310 nan 8.210 nan 0.000 0.409 56 T N 0.053 114.506 114.554 -0.167 0.000 2.759 56 T HA -0.186 4.187 4.350 0.039 0.000 0.269 56 T C 1.455 176.029 174.700 -0.211 0.000 1.042 56 T CA 1.575 63.577 62.100 -0.164 0.000 1.140 56 T CB -0.276 68.516 68.868 -0.126 0.000 0.864 56 T HN 0.298 nan 8.240 nan 0.000 0.455 57 D N -0.019 120.197 120.400 -0.306 0.000 2.123 57 D HA -0.011 4.652 4.640 0.039 0.000 0.200 57 D C 1.377 177.481 176.300 -0.326 0.000 0.976 57 D CA 1.092 54.853 54.000 -0.399 0.000 0.831 57 D CB -0.112 40.212 40.800 -0.793 0.000 0.974 57 D HN 0.475 nan 8.370 nan 0.000 0.469 58 Y N -0.317 119.908 120.300 -0.125 0.000 2.442 58 Y HA 0.259 4.829 4.550 0.034 0.000 0.250 58 Y C 0.562 176.283 175.900 -0.298 0.000 1.113 58 Y CA -0.392 57.636 58.100 -0.120 0.000 1.273 58 Y CB 0.297 38.734 38.460 -0.038 0.000 1.138 58 Y HN -0.296 nan 8.280 nan 0.000 0.522 59 V N 1.626 121.360 119.914 -0.301 0.000 2.394 59 V HA 0.297 4.440 4.120 0.039 0.000 0.282 59 V C -0.824 174.941 176.094 -0.548 0.000 1.031 59 V CA -0.754 61.376 62.300 -0.282 0.000 0.881 59 V CB 0.617 32.365 31.823 -0.124 0.000 0.982 59 V HN 0.224 nan 8.190 nan 0.000 0.451 60 H N 1.687 120.781 119.070 0.040 0.000 2.747 60 H HA 0.816 5.398 4.556 0.043 0.000 0.371 60 H C 0.317 175.657 175.328 0.021 0.000 1.161 60 H CA -0.037 56.027 56.048 0.026 0.000 1.167 60 H CB 2.096 31.874 29.762 0.027 0.000 1.732 60 H HN 1.087 nan 8.280 nan 0.000 0.544 61 G N 1.688 110.567 108.800 0.132 0.000 3.233 61 G HA2 -0.173 3.811 3.960 0.039 0.000 0.686 61 G HA3 -0.173 3.811 3.960 0.039 0.000 0.686 61 G C -0.180 174.748 174.900 0.047 0.000 1.153 61 G CA -0.358 44.788 45.100 0.076 0.000 0.853 61 G HN 0.656 nan 8.290 nan 0.000 0.582 62 D N 0.887 121.309 120.400 0.038 0.000 2.133 62 D HA -0.127 4.537 4.640 0.039 0.000 0.192 62 D C 2.533 178.847 176.300 0.024 0.000 1.001 62 D CA 2.464 56.480 54.000 0.027 0.000 0.844 62 D CB 0.057 40.871 40.800 0.023 0.000 0.944 62 D HN 0.517 nan 8.370 nan 0.000 0.447 63 T N 0.311 114.880 114.554 0.024 0.000 2.732 63 T HA -0.046 4.327 4.350 0.039 0.000 0.261 63 T C -0.887 173.826 174.700 0.022 0.000 1.040 63 T CA 1.196 63.309 62.100 0.023 0.000 1.145 63 T CB -0.938 67.942 68.868 0.021 0.000 0.866 63 T HN 0.110 nan 8.240 nan 0.000 0.427 64 P HA 0.005 nan 4.420 nan 0.000 0.216 64 P C 1.382 178.688 177.300 0.010 0.000 1.150 64 P CA 0.958 64.069 63.100 0.019 0.000 0.837 64 P CB -0.151 31.563 31.700 0.023 0.000 0.786 65 I N -0.801 119.772 120.570 0.004 0.000 2.226 65 I HA -0.252 3.942 4.170 0.039 0.000 0.245 65 I C 2.159 178.282 176.117 0.011 0.000 1.100 65 I CA 1.601 62.896 61.300 -0.008 0.000 1.374 65 I CB -0.418 37.574 38.000 -0.013 0.000 1.057 65 I HN -0.060 nan 8.210 nan 0.000 0.413 66 K N 0.200 120.614 120.400 0.023 0.000 2.057 66 K HA -0.095 4.249 4.320 0.039 0.000 0.206 66 K C 2.050 178.678 176.600 0.047 0.000 1.050 66 K CA 1.050 57.360 56.287 0.039 0.000 0.935 66 K CB -0.140 32.381 32.500 0.035 0.000 0.715 66 K HN 0.105 nan 8.250 nan 0.000 0.439 67 V N 1.462 121.398 119.914 0.036 0.000 2.295 67 V HA -0.283 3.861 4.120 0.039 0.000 0.246 67 V C 2.343 178.462 176.094 0.042 0.000 1.049 67 V CA 2.115 64.438 62.300 0.038 0.000 1.024 67 V CB -0.734 31.106 31.823 0.029 0.000 0.648 67 V HN 0.373 nan 8.190 nan 0.000 0.447 68 A N 0.386 123.222 122.820 0.027 0.000 1.883 68 A HA -0.303 4.040 4.320 0.039 0.000 0.217 68 A C 2.012 179.611 177.584 0.025 0.000 1.186 68 A CA 2.530 54.578 52.037 0.018 0.000 0.624 68 A CB -0.938 18.060 19.000 -0.004 0.000 0.822 68 A HN 0.668 nan 8.150 nan 0.000 0.444 69 N N -1.170 117.550 118.700 0.034 0.000 2.381 69 N HA -0.064 4.699 4.740 0.039 0.000 0.182 69 N C 1.528 177.143 175.510 0.174 0.000 1.025 69 N CA 1.467 54.549 53.050 0.053 0.000 0.888 69 N CB -0.110 38.416 38.487 0.067 0.000 0.965 69 N HN 0.483 nan 8.380 nan 0.000 0.438 70 T N -0.895 113.759 114.554 0.168 0.000 2.809 70 T HA -0.026 4.347 4.350 0.039 0.000 0.260 70 T C 2.002 176.812 174.700 0.183 0.000 1.039 70 T CA 1.206 63.430 62.100 0.208 0.000 1.141 70 T CB -0.567 68.371 68.868 0.117 0.000 0.869 70 T HN 0.377 nan 8.240 nan 0.000 0.437 71 G N 1.450 110.317 108.800 0.112 0.000 2.422 71 G HA2 -0.142 3.841 3.960 0.039 0.000 0.218 71 G HA3 -0.142 3.841 3.960 0.039 0.000 0.218 71 G C 1.535 176.492 174.900 0.095 0.000 1.146 71 G CA 0.675 45.829 45.100 0.089 0.000 0.769 71 G HN 0.394 nan 8.290 nan 0.000 0.547 72 L N -0.544 120.724 121.223 0.076 0.000 2.046 72 L HA 0.042 4.406 4.340 0.039 0.000 0.208 72 L C 2.562 179.504 176.870 0.120 0.000 1.077 72 L CA 1.539 56.405 54.840 0.044 0.000 0.747 72 L CB -0.680 41.334 42.059 -0.075 0.000 0.896 72 L HN 0.334 nan 8.230 nan 0.000 0.432 73 Y N -1.408 118.995 120.300 0.172 0.000 2.165 73 Y HA -0.285 4.285 4.550 0.033 0.000 0.286 73 Y C 2.463 178.397 175.900 0.057 0.000 1.155 73 Y CA 1.755 59.931 58.100 0.127 0.000 1.164 73 Y CB -0.299 38.211 38.460 0.083 0.000 0.978 73 Y HN 0.040 nan 8.280 nan 0.000 0.513 74 V N -0.409 119.637 119.914 0.219 0.000 2.307 74 V HA -0.300 3.844 4.120 0.039 0.000 0.245 74 V C 2.217 178.373 176.094 0.103 0.000 1.045 74 V CA 1.678 64.057 62.300 0.131 0.000 1.024 74 V CB -0.819 31.062 31.823 0.098 0.000 0.651 74 V HN 0.350 nan 8.190 nan 0.000 0.449 75 L N 0.255 121.536 121.223 0.096 0.000 2.012 75 L HA -0.146 4.217 4.340 0.039 0.000 0.210 75 L C 2.497 179.417 176.870 0.084 0.000 1.073 75 L CA 2.296 57.182 54.840 0.076 0.000 0.748 75 L CB -0.745 41.353 42.059 0.064 0.000 0.891 75 L HN 0.280 nan 8.230 nan 0.000 0.431 76 S N -0.216 115.542 115.700 0.097 0.000 2.399 76 S HA -0.119 4.374 4.470 0.039 0.000 0.231 76 S C 2.064 176.713 174.600 0.081 0.000 1.022 76 S CA 0.980 59.222 58.200 0.070 0.000 0.983 76 S CB -0.582 62.616 63.200 -0.002 0.000 0.803 76 S HN 0.687 nan 8.310 nan 0.000 0.480 77 A N 1.719 124.596 122.820 0.094 0.000 1.855 77 A HA -0.018 4.326 4.320 0.039 0.000 0.215 77 A C 2.055 179.718 177.584 0.131 0.000 1.191 77 A CA 1.183 53.290 52.037 0.117 0.000 0.613 77 A CB -0.736 18.324 19.000 0.100 0.000 0.829 77 A HN 0.469 nan 8.150 nan 0.000 0.442 78 I N -0.275 120.351 120.570 0.094 0.000 2.286 78 I HA -0.228 3.966 4.170 0.039 0.000 0.248 78 I C 2.507 178.670 176.117 0.077 0.000 1.115 78 I CA 1.699 63.040 61.300 0.068 0.000 1.392 78 I CB -0.558 37.469 38.000 0.046 0.000 1.065 78 I HN 0.272 nan 8.210 nan 0.000 0.418 79 T N 0.698 115.310 114.554 0.097 0.000 2.737 79 T HA -0.179 4.194 4.350 0.039 0.000 0.265 79 T C 1.676 176.467 174.700 0.150 0.000 1.038 79 T CA 1.297 63.456 62.100 0.100 0.000 1.144 79 T CB -0.373 68.550 68.868 0.092 0.000 0.866 79 T HN 0.250 nan 8.240 nan 0.000 0.434 80 F N 2.048 122.012 119.950 0.025 0.000 2.186 80 F HA -0.090 4.450 4.527 0.023 0.000 0.299 80 F C 2.395 178.241 175.800 0.076 0.000 1.090 80 F CA 1.084 59.107 58.000 0.038 0.000 1.307 80 F CB -0.867 38.142 39.000 0.015 0.000 1.019 80 F HN 0.057 nan 8.300 nan 0.000 0.489 81 T N -0.227 114.363 114.554 0.061 0.000 2.674 81 T HA -0.119 4.254 4.350 0.039 0.000 0.265 81 T C 2.206 176.920 174.700 0.022 0.000 1.039 81 T CA 1.585 63.681 62.100 -0.008 0.000 1.150 81 T CB -1.239 67.660 68.868 0.052 0.000 0.864 81 T HN 0.425 nan 8.240 nan 0.000 0.427 82 G N 1.368 110.193 108.800 0.043 0.000 2.440 82 G HA2 -0.154 3.829 3.960 0.039 0.000 0.218 82 G HA3 -0.154 3.829 3.960 0.039 0.000 0.218 82 G C 1.509 176.509 174.900 0.166 0.000 1.154 82 G CA 0.597 45.751 45.100 0.090 0.000 0.767 82 G HN 0.441 nan 8.290 nan 0.000 0.552 83 L N -0.155 121.104 121.223 0.060 0.000 2.056 83 L HA -0.076 4.287 4.340 0.039 0.000 0.207 83 L C 3.032 179.927 176.870 0.042 0.000 1.078 83 L CA 0.660 55.529 54.840 0.048 0.000 0.749 83 L CB -0.575 41.482 42.059 -0.003 0.000 0.901 83 L HN 0.251 nan 8.230 nan 0.000 0.433 84 C N -1.125 118.122 119.300 -0.089 0.000 2.446 84 C HA -0.214 4.270 4.460 0.039 0.000 0.277 84 C C 2.763 177.840 174.990 0.146 0.000 1.275 84 C CA 0.437 59.440 59.018 -0.025 0.000 1.727 84 C CB -0.722 26.873 27.740 -0.242 0.000 2.010 84 C HN 0.525 nan 8.230 nan 0.000 0.486 85 Y N 0.515 120.854 120.300 0.066 0.000 2.128 85 Y HA -0.262 4.316 4.550 0.047 0.000 0.284 85 Y C 2.251 178.299 175.900 0.248 0.000 1.154 85 Y CA 2.112 60.323 58.100 0.185 0.000 1.149 85 Y CB -0.724 37.853 38.460 0.195 0.000 0.976 85 Y HN 0.343 nan 8.280 nan 0.000 0.505 86 F N 1.152 121.232 119.950 0.216 0.000 2.171 86 F HA -0.227 4.327 4.527 0.045 0.000 0.300 86 F C 1.929 177.706 175.800 -0.039 0.000 1.090 86 F CA 1.950 60.008 58.000 0.096 0.000 1.293 86 F CB -0.473 38.586 39.000 0.099 0.000 1.013 86 F HN 0.070 nan 8.300 nan 0.000 0.486 87 N N -1.009 117.701 118.700 0.017 0.000 2.331 87 N HA -0.173 4.590 4.740 0.039 0.000 0.180 87 N C 1.554 176.961 175.510 -0.171 0.000 1.019 87 N CA 1.099 54.020 53.050 -0.216 0.000 0.881 87 N CB -0.572 37.539 38.487 -0.627 0.000 0.972 87 N HN 0.449 nan 8.380 nan 0.000 0.435 88 Y N -0.445 119.717 120.300 -0.230 0.000 2.262 88 Y HA -0.045 4.528 4.550 0.039 0.000 0.295 88 Y C 1.096 176.705 175.900 -0.486 0.000 1.121 88 Y CA 1.281 59.172 58.100 -0.348 0.000 1.144 88 Y CB -0.060 38.073 38.460 -0.545 0.000 1.043 88 Y HN -0.056 nan 8.280 nan 0.000 0.528 89 Y N -0.539 119.616 120.300 -0.241 0.000 2.449 89 Y HA 0.173 4.744 4.550 0.035 0.000 0.254 89 Y C 0.756 176.436 175.900 -0.367 0.000 1.140 89 Y CA -0.115 57.784 58.100 -0.336 0.000 1.272 89 Y CB 0.185 38.373 38.460 -0.453 0.000 1.114 89 Y HN 0.026 nan 8.280 nan 0.000 0.525 90 D N -1.357 118.832 120.400 -0.352 0.000 2.758 90 D HA 0.169 4.832 4.640 0.039 0.000 0.262 90 D C 1.351 177.330 176.300 -0.536 0.000 1.113 90 D CA 0.186 53.883 54.000 -0.504 0.000 1.114 90 D CB 1.853 42.128 40.800 -0.874 0.000 1.363 90 D HN -0.115 nan 8.370 nan 0.000 0.617 91 V N -1.665 117.925 119.914 -0.539 0.000 2.913 91 V HA 0.311 4.454 4.120 0.039 0.000 0.260 91 V C 1.035 176.978 176.094 -0.250 0.000 1.098 91 V CA 1.270 63.388 62.300 -0.304 0.000 1.121 91 V CB -1.275 30.467 31.823 -0.135 0.000 0.714 91 V HN 0.839 nan 8.190 nan 0.000 0.487 92 G N -0.577 107.992 108.800 -0.386 0.000 2.675 92 G HA2 -0.151 3.832 3.960 0.039 0.000 0.686 92 G HA3 -0.151 3.832 3.960 0.039 0.000 0.686 92 G C -0.082 175.010 174.900 0.319 0.000 1.215 92 G CA -0.258 44.821 45.100 -0.034 0.000 0.777 92 G HN 0.294 nan 8.290 nan 0.000 0.638 93 I N 0.313 121.040 120.570 0.261 0.000 2.091 93 I HA -0.323 3.870 4.170 0.039 0.000 0.239 93 I C 3.169 179.345 176.117 0.097 0.000 1.061 93 I CA 2.445 63.839 61.300 0.157 0.000 1.317 93 I CB -0.712 37.306 38.000 0.030 0.000 1.031 93 I HN 0.714 nan 8.210 nan 0.000 0.401 94 C N 0.466 119.797 119.300 0.052 0.000 2.393 94 C HA -0.211 4.272 4.460 0.039 0.000 0.276 94 C C 2.853 177.873 174.990 0.049 0.000 1.215 94 C CA 1.087 60.126 59.018 0.034 0.000 1.743 94 C CB -0.973 26.776 27.740 0.016 0.000 2.044 94 C HN 0.425 nan 8.230 nan 0.000 0.464 95 K N 1.443 121.875 120.400 0.053 0.000 2.097 95 K HA -0.046 4.298 4.320 0.039 0.000 0.206 95 K C 2.046 178.708 176.600 0.103 0.000 1.049 95 K CA 1.717 58.037 56.287 0.056 0.000 0.933 95 K CB -0.584 31.931 32.500 0.024 0.000 0.717 95 K HN 0.420 nan 8.250 nan 0.000 0.442 96 A N -0.148 122.774 122.820 0.170 0.000 1.933 96 A HA -0.108 4.235 4.320 0.039 0.000 0.218 96 A C 2.269 179.942 177.584 0.149 0.000 1.175 96 A CA 1.802 53.966 52.037 0.211 0.000 0.628 96 A CB -0.664 18.537 19.000 0.334 0.000 0.814 96 A HN 0.117 nan 8.150 nan 0.000 0.444 97 V N -0.247 119.732 119.914 0.109 0.000 2.358 97 V HA -0.210 3.933 4.120 0.039 0.000 0.246 97 V C 3.036 179.220 176.094 0.150 0.000 1.047 97 V CA 1.802 64.161 62.300 0.098 0.000 1.035 97 V CB -1.208 30.617 31.823 0.003 0.000 0.658 97 V HN 0.608 nan 8.190 nan 0.000 0.452 98 A N -0.521 122.368 122.820 0.114 0.000 1.902 98 A HA -0.235 4.108 4.320 0.039 0.000 0.217 98 A C 2.257 179.944 177.584 0.172 0.000 1.181 98 A CA 2.205 54.323 52.037 0.136 0.000 0.623 98 A CB -0.475 18.572 19.000 0.078 0.000 0.818 98 A HN 0.484 nan 8.150 nan 0.000 0.443 99 M N -1.386 118.297 119.600 0.139 0.000 2.117 99 M HA -0.105 4.399 4.480 0.039 0.000 0.262 99 M C 2.214 178.596 176.300 0.137 0.000 1.065 99 M CA 1.462 56.834 55.300 0.120 0.000 1.114 99 M CB -0.365 32.296 32.600 0.102 0.000 1.361 99 M HN 0.474 nan 8.290 nan 0.000 0.408 100 L N -0.451 120.882 121.223 0.183 0.000 2.083 100 L HA -0.177 4.186 4.340 0.039 0.000 0.209 100 L C 2.011 178.989 176.870 0.180 0.000 1.083 100 L CA 1.762 56.710 54.840 0.180 0.000 0.752 100 L CB -0.513 41.692 42.059 0.244 0.000 0.899 100 L HN 0.414 nan 8.230 nan 0.000 0.433 101 W N -0.383 120.930 121.300 0.022 0.000 2.699 101 W HA -0.083 4.599 4.660 0.036 0.000 0.249 101 W C 2.345 178.875 176.519 0.018 0.000 1.280 101 W CA 0.941 58.298 57.345 0.020 0.000 1.345 101 W CB -0.017 29.458 29.460 0.025 0.000 1.128 101 W HN 0.509 nan 8.180 nan 0.000 0.642 102 S N -0.506 115.262 115.700 0.114 0.000 2.603 102 S HA 0.031 4.525 4.470 0.039 0.000 0.220 102 S C 0.813 175.403 174.600 -0.017 0.000 0.967 102 S CA -0.033 58.197 58.200 0.049 0.000 0.920 102 S CB -0.418 62.820 63.200 0.063 0.000 0.773 102 S HN 0.005 nan 8.310 nan 0.000 0.529 103 I N 0.000 120.534 120.570 -0.060 0.000 2.984 103 I HA 0.000 4.194 4.170 0.039 0.000 0.288 103 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 103 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494