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 3okb_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRRERLRLRR DFLLIFKEGK SLQNEYFVVL FRKNGLDYSR LGIVVKRKFG DATA SEQUENCE KATRRNKLKR WVREIFRRNK GVIPKGFDIV VIPRKKLSEE FERVDFWTVR DATA SEQUENCE EKLLNLLKRI EG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.708 174.700 0.013 0.000 1.109 6 T CA 0.000 62.107 62.100 0.012 0.000 1.349 6 T CB 0.000 68.875 68.868 0.012 0.000 0.612 7 R N 0.692 121.197 120.500 0.008 0.000 2.280 7 R HA 0.110 4.449 4.340 -0.002 0.000 0.207 7 R C 2.219 178.532 176.300 0.021 0.000 1.043 7 R CA 0.649 56.757 56.100 0.013 0.000 1.006 7 R CB 0.127 30.434 30.300 0.011 0.000 0.885 7 R HN 0.398 nan 8.270 nan 0.000 0.467 8 R N 0.357 120.861 120.500 0.007 0.000 2.153 8 R HA -0.050 4.289 4.340 -0.002 0.000 0.218 8 R C 1.891 178.214 176.300 0.039 0.000 1.072 8 R CA 0.679 56.784 56.100 0.009 0.000 0.990 8 R CB 0.093 30.359 30.300 -0.057 0.000 0.889 8 R HN 0.159 nan 8.270 nan 0.000 0.452 9 E N 1.260 121.472 120.200 0.021 0.000 2.481 9 E HA -0.040 4.308 4.350 -0.002 0.000 0.195 9 E C -0.268 176.380 176.600 0.081 0.000 1.047 9 E CA 0.141 56.593 56.400 0.088 0.000 0.867 9 E CB 0.375 30.129 29.700 0.090 0.000 0.858 9 E HN 0.154 nan 8.360 nan 0.000 0.513 10 R N 1.094 121.623 120.500 0.048 0.000 2.202 10 R HA 0.251 4.590 4.340 -0.002 0.000 0.334 10 R C -0.370 175.950 176.300 0.034 0.000 1.036 10 R CA -0.565 55.545 56.100 0.017 0.000 0.878 10 R CB 0.995 31.299 30.300 0.005 0.000 1.067 10 R HN -0.025 nan 8.270 nan 0.000 0.457 11 L N 2.884 124.120 121.223 0.021 0.000 2.312 11 L HA 0.297 4.636 4.340 -0.002 0.000 0.281 11 L C 0.161 177.045 176.870 0.024 0.000 1.070 11 L CA -0.236 54.626 54.840 0.037 0.000 0.805 11 L CB 0.991 43.075 42.059 0.042 0.000 1.174 11 L HN 0.484 nan 8.230 nan 0.000 0.434 12 R N 3.995 124.515 120.500 0.033 0.000 2.401 12 R HA 0.168 4.507 4.340 -0.002 0.000 0.299 12 R C 0.348 176.673 176.300 0.042 0.000 1.064 12 R CA 0.077 56.194 56.100 0.029 0.000 1.000 12 R CB 0.389 30.707 30.300 0.031 0.000 0.973 12 R HN 0.920 nan 8.270 nan 0.000 0.438 13 L N 4.193 125.434 121.223 0.030 0.000 2.298 13 L HA 0.089 4.428 4.340 -0.002 0.000 0.209 13 L C 2.284 179.207 176.870 0.089 0.000 1.084 13 L CA 0.400 55.272 54.840 0.054 0.000 0.816 13 L CB -0.167 41.873 42.059 -0.032 0.000 0.967 13 L HN 0.696 nan 8.230 nan 0.000 0.460 14 R N 0.204 120.733 120.500 0.049 0.000 2.117 14 R HA -0.174 4.164 4.340 -0.002 0.000 0.243 14 R C 2.270 178.609 176.300 0.066 0.000 1.143 14 R CA 1.561 57.692 56.100 0.052 0.000 0.968 14 R CB -0.176 30.139 30.300 0.025 0.000 0.863 14 R HN 0.363 nan 8.270 nan 0.000 0.444 15 R N -0.573 119.963 120.500 0.059 0.000 2.123 15 R HA 0.019 4.357 4.340 -0.002 0.000 0.209 15 R C 1.335 177.675 176.300 0.067 0.000 1.078 15 R CA 0.822 56.953 56.100 0.052 0.000 1.028 15 R CB 0.188 30.510 30.300 0.036 0.000 0.939 15 R HN 0.141 nan 8.270 nan 0.000 0.463 16 D N 0.318 120.771 120.400 0.088 0.000 2.289 16 D HA -0.089 4.550 4.640 -0.002 0.000 0.207 16 D C 1.387 177.778 176.300 0.152 0.000 0.966 16 D CA 0.493 54.552 54.000 0.098 0.000 0.868 16 D CB -0.100 40.751 40.800 0.086 0.000 0.943 16 D HN 0.010 nan 8.370 nan 0.000 0.514 17 F N 1.848 121.813 119.950 0.026 0.000 2.095 17 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 17 F C 1.982 177.821 175.800 0.065 0.000 1.104 17 F CA 0.877 58.901 58.000 0.040 0.000 1.232 17 F CB -0.480 38.526 39.000 0.010 0.000 0.987 17 F HN -0.069 nan 8.300 nan 0.000 0.475 18 L N 0.397 121.562 121.223 -0.096 0.000 2.012 18 L HA -0.205 4.133 4.340 -0.002 0.000 0.210 18 L C 2.209 179.039 176.870 -0.066 0.000 1.073 18 L CA 1.882 56.613 54.840 -0.181 0.000 0.748 18 L CB -1.028 40.979 42.059 -0.087 0.000 0.891 18 L HN 0.267 nan 8.230 nan 0.000 0.431 19 L N -1.107 120.109 121.223 -0.012 0.000 2.046 19 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 19 L C 2.521 179.394 176.870 0.004 0.000 1.077 19 L CA 1.584 56.426 54.840 0.004 0.000 0.747 19 L CB -0.560 41.509 42.059 0.015 0.000 0.896 19 L HN 0.276 nan 8.230 nan 0.000 0.432 20 I N -1.030 119.554 120.570 0.022 0.000 2.252 20 I HA -0.313 3.855 4.170 -0.002 0.000 0.245 20 I C 2.487 178.589 176.117 -0.026 0.000 1.102 20 I CA 1.367 62.682 61.300 0.026 0.000 1.385 20 I CB -0.317 37.746 38.000 0.104 0.000 1.064 20 I HN 0.112 nan 8.210 nan 0.000 0.414 21 F N 2.045 121.851 119.950 -0.240 0.000 2.095 21 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 21 F C 2.440 178.125 175.800 -0.193 0.000 1.104 21 F CA 1.701 59.526 58.000 -0.291 0.000 1.232 21 F CB -0.046 38.629 39.000 -0.543 0.000 0.987 21 F HN -0.159 nan 8.300 nan 0.000 0.475 22 K N 0.250 120.664 120.400 0.024 0.000 2.076 22 K HA -0.042 4.277 4.320 -0.002 0.000 0.204 22 K C 1.792 178.342 176.600 -0.084 0.000 1.051 22 K CA 1.588 57.864 56.287 -0.018 0.000 0.949 22 K CB -0.372 32.149 32.500 0.036 0.000 0.726 22 K HN 0.444 nan 8.250 nan 0.000 0.443 23 E N -0.038 120.119 120.200 -0.073 0.000 2.447 23 E HA 0.096 4.444 4.350 -0.002 0.000 0.204 23 E C 1.043 177.584 176.600 -0.098 0.000 0.977 23 E CA -0.118 56.240 56.400 -0.070 0.000 0.950 23 E CB 0.543 30.221 29.700 -0.037 0.000 0.975 23 E HN 0.154 nan 8.360 nan 0.000 0.496 24 G N 1.065 109.786 108.800 -0.132 0.000 2.525 24 G HA2 0.269 4.228 3.960 -0.002 0.000 0.287 24 G HA3 0.269 4.228 3.960 -0.002 0.000 0.287 24 G C -0.106 174.599 174.900 -0.325 0.000 1.350 24 G CA -0.442 44.542 45.100 -0.193 0.000 1.039 24 G HN -0.138 nan 8.290 nan 0.000 0.513 25 K N -1.146 118.899 120.400 -0.592 0.000 2.245 25 K HA 0.641 4.960 4.320 -0.002 0.000 0.234 25 K C -0.778 175.326 176.600 -0.825 0.000 1.021 25 K CA -0.488 55.365 56.287 -0.722 0.000 0.898 25 K CB 1.840 33.858 32.500 -0.803 0.000 1.163 25 K HN 0.423 nan 8.250 nan 0.000 0.459 26 S N 0.543 115.969 115.700 -0.456 0.000 2.546 26 S HA 0.660 5.129 4.470 -0.002 0.000 0.274 26 S C -1.627 173.027 174.600 0.089 0.000 1.121 26 S CA -0.760 57.356 58.200 -0.140 0.000 0.887 26 S CB 0.730 63.860 63.200 -0.117 0.000 1.094 26 S HN 0.452 nan 8.310 nan 0.000 0.474 27 L N 3.557 124.911 121.223 0.218 0.000 2.409 27 L HA 0.690 5.029 4.340 -0.002 0.000 0.262 27 L C -0.886 176.070 176.870 0.144 0.000 0.992 27 L CA -0.677 54.272 54.840 0.182 0.000 0.817 27 L CB 2.248 44.426 42.059 0.198 0.000 1.350 27 L HN 0.829 nan 8.230 nan 0.000 0.411 28 Q N 1.108 120.977 119.800 0.115 0.000 2.482 28 Q HA 0.602 4.941 4.340 -0.002 0.000 0.286 28 Q C -1.916 174.151 176.000 0.112 0.000 1.007 28 Q CA -1.006 54.872 55.803 0.124 0.000 0.801 28 Q CB 2.679 31.478 28.738 0.100 0.000 1.455 28 Q HN 0.666 nan 8.270 nan 0.000 0.398 29 N N -0.932 117.849 118.700 0.135 0.000 3.343 29 N HA 0.137 4.876 4.740 -0.002 0.000 0.330 29 N C 0.425 175.973 175.510 0.064 0.000 1.560 29 N CA -0.277 52.840 53.050 0.113 0.000 0.752 29 N CB 0.226 38.810 38.487 0.162 0.000 1.863 29 N HN 0.742 nan 8.380 nan 0.000 0.636 30 E N -0.631 119.570 120.200 0.001 0.000 2.204 30 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 30 E C 0.365 176.771 176.600 -0.323 0.000 0.990 30 E CA 1.566 57.853 56.400 -0.187 0.000 0.821 30 E CB -0.447 29.069 29.700 -0.307 0.000 0.750 30 E HN 0.708 nan 8.360 nan 0.000 0.477 31 Y N -0.838 119.430 120.300 -0.053 0.000 2.522 31 Y HA 0.297 4.846 4.550 -0.002 0.000 0.277 31 Y C 0.611 176.230 175.900 -0.469 0.000 1.104 31 Y CA 0.011 57.946 58.100 -0.274 0.000 1.260 31 Y CB 0.550 38.794 38.460 -0.361 0.000 1.151 31 Y HN -0.139 nan 8.280 nan 0.000 0.539 32 F N -1.551 118.506 119.950 0.178 0.000 2.613 32 F HA 0.606 5.131 4.527 -0.002 0.000 0.314 32 F C -0.808 175.046 175.800 0.090 0.000 1.075 32 F CA -1.793 56.276 58.000 0.115 0.000 0.945 32 F CB 1.515 40.578 39.000 0.104 0.000 1.310 32 F HN -0.592 nan 8.300 nan 0.000 0.467 33 V N 2.730 122.831 119.914 0.312 0.000 2.495 33 V HA 0.617 4.736 4.120 -0.002 0.000 0.298 33 V C -0.934 175.287 176.094 0.211 0.000 1.031 33 V CA -0.785 61.642 62.300 0.212 0.000 0.871 33 V CB 1.875 33.796 31.823 0.164 0.000 0.988 33 V HN 0.510 nan 8.190 nan 0.000 0.432 34 V N 6.535 126.563 119.914 0.191 0.000 2.444 34 V HA 0.498 4.617 4.120 -0.002 0.000 0.294 34 V C -0.295 175.962 176.094 0.272 0.000 1.022 34 V CA -0.449 61.969 62.300 0.198 0.000 0.850 34 V CB 1.665 33.573 31.823 0.142 0.000 0.992 34 V HN 0.632 nan 8.190 nan 0.000 0.426 35 L N 6.209 127.576 121.223 0.240 0.000 2.322 35 L HA 0.779 5.117 4.340 -0.002 0.000 0.279 35 L C -0.666 176.364 176.870 0.268 0.000 1.036 35 L CA -0.477 54.453 54.840 0.151 0.000 0.807 35 L CB 1.412 43.545 42.059 0.125 0.000 1.226 35 L HN 0.715 nan 8.230 nan 0.000 0.433 36 F N 0.432 120.415 119.950 0.055 0.000 2.654 36 F HA 0.818 5.344 4.527 -0.002 0.000 0.308 36 F C -0.842 175.048 175.800 0.151 0.000 1.108 36 F CA -1.082 56.977 58.000 0.099 0.000 0.957 36 F CB 1.718 40.735 39.000 0.027 0.000 1.309 36 F HN 0.417 nan 8.300 nan 0.000 0.446 37 R N 1.850 122.580 120.500 0.384 0.000 2.604 37 R HA 0.434 4.773 4.340 -0.002 0.000 0.270 37 R C -1.551 174.917 176.300 0.279 0.000 1.052 37 R CA -0.995 55.263 56.100 0.264 0.000 0.902 37 R CB 2.066 32.425 30.300 0.097 0.000 1.233 37 R HN 0.884 nan 8.270 nan 0.000 0.455 38 K N 2.106 122.565 120.400 0.099 0.000 2.451 38 K HA -0.020 4.299 4.320 -0.002 0.000 0.280 38 K C 0.656 177.172 176.600 -0.140 0.000 1.020 38 K CA 0.229 56.374 56.287 -0.235 0.000 1.008 38 K CB 0.404 32.770 32.500 -0.223 0.000 0.917 38 K HN 0.552 nan 8.250 nan 0.000 0.478 39 N N 1.899 120.482 118.700 -0.194 0.000 2.254 39 N HA 0.046 4.785 4.740 -0.002 0.000 0.190 39 N C 0.844 176.262 175.510 -0.153 0.000 1.107 39 N CA 0.311 53.283 53.050 -0.131 0.000 0.869 39 N CB 0.655 39.074 38.487 -0.114 0.000 0.983 39 N HN 0.718 nan 8.380 nan 0.000 0.487 40 G N 0.099 108.789 108.800 -0.183 0.000 2.153 40 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 40 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 40 G C -0.392 174.409 174.900 -0.166 0.000 0.994 40 G CA 0.735 45.745 45.100 -0.150 0.000 0.698 40 G HN 0.356 nan 8.290 nan 0.000 0.521 41 L N -0.795 120.282 121.223 -0.243 0.000 2.304 41 L HA 0.546 4.885 4.340 -0.002 0.000 0.268 41 L C 0.490 177.203 176.870 -0.261 0.000 1.010 41 L CA -1.076 53.569 54.840 -0.324 0.000 0.813 41 L CB 1.017 42.673 42.059 -0.671 0.000 1.315 41 L HN -0.131 nan 8.230 nan 0.000 0.445 42 D N -0.411 119.884 120.400 -0.175 0.000 2.325 42 D HA 0.106 4.745 4.640 -0.002 0.000 0.225 42 D C -0.835 175.528 176.300 0.106 0.000 1.096 42 D CA 0.615 54.611 54.000 -0.007 0.000 0.844 42 D CB 0.117 40.958 40.800 0.069 0.000 0.925 42 D HN 0.343 nan 8.370 nan 0.000 0.513 43 Y N -2.469 117.850 120.300 0.031 0.000 2.625 43 Y HA 0.621 5.169 4.550 -0.002 0.000 0.338 43 Y C -0.472 175.490 175.900 0.103 0.000 1.123 43 Y CA -1.359 56.780 58.100 0.065 0.000 1.046 43 Y CB 0.786 39.285 38.460 0.066 0.000 1.299 43 Y HN -0.400 nan 8.280 nan 0.000 0.464 44 S N 1.509 117.416 115.700 0.345 0.000 2.617 44 S HA 0.668 5.136 4.470 -0.002 0.000 0.283 44 S C -0.682 174.186 174.600 0.446 0.000 1.189 44 S CA -1.014 57.397 58.200 0.352 0.000 1.036 44 S CB 0.885 64.342 63.200 0.428 0.000 1.014 44 S HN 0.593 nan 8.310 nan 0.000 0.522 45 R N 0.845 121.511 120.500 0.278 0.000 2.670 45 R HA 0.571 4.910 4.340 -0.002 0.000 0.289 45 R C -1.446 174.810 176.300 -0.075 0.000 0.965 45 R CA -0.858 55.329 56.100 0.146 0.000 0.899 45 R CB 1.540 31.923 30.300 0.138 0.000 1.173 45 R HN 0.399 nan 8.270 nan 0.000 0.456 46 L N 0.819 121.844 121.223 -0.330 0.000 2.329 46 L HA 0.740 5.079 4.340 -0.002 0.000 0.279 46 L C -0.499 176.226 176.870 -0.241 0.000 1.014 46 L CA 0.018 54.560 54.840 -0.498 0.000 0.814 46 L CB 2.061 43.448 42.059 -1.121 0.000 1.257 46 L HN 0.745 nan 8.230 nan 0.000 0.424 47 G N 5.194 113.896 108.800 -0.164 0.000 2.591 47 G HA2 0.688 4.646 3.960 -0.002 0.000 0.306 47 G HA3 0.688 4.646 3.960 -0.002 0.000 0.306 47 G C -1.532 173.301 174.900 -0.111 0.000 1.334 47 G CA -0.521 44.517 45.100 -0.104 0.000 0.981 47 G HN 0.598 nan 8.290 nan 0.000 0.491 48 I N 1.040 121.538 120.570 -0.120 0.000 2.466 48 I HA 0.385 4.554 4.170 -0.002 0.000 0.289 48 I C -0.631 175.388 176.117 -0.163 0.000 1.026 48 I CA -1.102 60.125 61.300 -0.121 0.000 1.078 48 I CB 2.494 40.430 38.000 -0.106 0.000 1.249 48 I HN 0.088 nan 8.210 nan 0.000 0.429 49 V N 6.996 126.802 119.914 -0.181 0.000 2.326 49 V HA 0.338 4.457 4.120 -0.002 0.000 0.281 49 V C -0.142 175.844 176.094 -0.180 0.000 1.015 49 V CA -0.633 61.516 62.300 -0.251 0.000 0.823 49 V CB 1.673 33.220 31.823 -0.460 0.000 1.009 49 V HN 0.431 nan 8.190 nan 0.000 0.436 50 V N 5.376 125.181 119.914 -0.181 0.000 2.347 50 V HA 0.362 4.480 4.120 -0.002 0.000 0.280 50 V C 0.429 176.460 176.094 -0.104 0.000 1.021 50 V CA -1.049 61.137 62.300 -0.190 0.000 0.847 50 V CB 1.411 33.071 31.823 -0.273 0.000 0.990 50 V HN 0.770 nan 8.190 nan 0.000 0.444 51 K N 3.020 123.392 120.400 -0.047 0.000 2.436 51 K HA 0.139 4.457 4.320 -0.002 0.000 0.275 51 K C 1.318 177.941 176.600 0.039 0.000 0.999 51 K CA -0.155 56.135 56.287 0.004 0.000 0.980 51 K CB 0.969 33.491 32.500 0.037 0.000 0.919 51 K HN 0.543 nan 8.250 nan 0.000 0.484 52 R N 2.927 123.440 120.500 0.022 0.000 2.117 52 R HA -0.222 4.117 4.340 -0.002 0.000 0.243 52 R C 1.706 178.036 176.300 0.049 0.000 1.143 52 R CA 2.209 58.326 56.100 0.028 0.000 0.968 52 R CB -0.010 30.296 30.300 0.010 0.000 0.863 52 R HN 0.611 nan 8.270 nan 0.000 0.444 53 K N -0.881 119.547 120.400 0.047 0.000 2.442 53 K HA -0.181 4.138 4.320 -0.002 0.000 0.198 53 K C 1.691 178.314 176.600 0.038 0.000 1.044 53 K CA 1.325 57.631 56.287 0.032 0.000 0.948 53 K CB -0.438 32.075 32.500 0.021 0.000 0.762 53 K HN 0.198 nan 8.250 nan 0.000 0.472 54 F N 1.700 121.615 119.950 -0.057 0.000 2.269 54 F HA -0.012 4.513 4.527 -0.002 0.000 0.301 54 F C 1.069 176.827 175.800 -0.070 0.000 1.082 54 F CA 1.646 59.597 58.000 -0.082 0.000 1.360 54 F CB 0.192 39.120 39.000 -0.120 0.000 1.041 54 F HN 0.358 nan 8.300 nan 0.000 0.512 55 G N -0.095 108.724 108.800 0.031 0.000 2.325 55 G HA2 0.031 3.989 3.960 -0.002 0.000 0.285 55 G HA3 0.031 3.989 3.960 -0.002 0.000 0.285 55 G C -1.174 173.749 174.900 0.039 0.000 1.303 55 G CA -0.942 44.145 45.100 -0.020 0.000 0.970 55 G HN 0.014 nan 8.290 nan 0.000 0.490 56 K N -0.119 120.293 120.400 0.019 0.000 2.117 56 K HA 0.599 4.918 4.320 -0.002 0.000 0.240 56 K C 1.936 178.558 176.600 0.037 0.000 1.031 56 K CA 0.135 56.436 56.287 0.022 0.000 0.909 56 K CB 0.985 33.489 32.500 0.007 0.000 1.097 56 K HN 0.878 nan 8.250 nan 0.000 0.492 57 A N 1.059 123.894 122.820 0.024 0.000 1.896 57 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 57 A C 2.204 179.805 177.584 0.029 0.000 1.206 57 A CA 2.806 54.856 52.037 0.022 0.000 0.647 57 A CB -1.148 17.859 19.000 0.011 0.000 0.828 57 A HN 0.822 nan 8.150 nan 0.000 0.455 58 T N -1.008 113.563 114.554 0.028 0.000 2.635 58 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 58 T C 2.076 176.810 174.700 0.058 0.000 1.040 58 T CA 1.796 63.914 62.100 0.030 0.000 1.156 58 T CB -0.258 68.622 68.868 0.020 0.000 0.863 58 T HN 0.597 nan 8.240 nan 0.000 0.430 59 R N 1.087 121.639 120.500 0.087 0.000 2.073 59 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 59 R C 2.756 179.193 176.300 0.228 0.000 1.134 59 R CA 1.468 57.673 56.100 0.176 0.000 0.952 59 R CB -0.119 30.248 30.300 0.111 0.000 0.850 59 R HN 0.482 nan 8.270 nan 0.000 0.433 60 R N -0.197 120.412 120.500 0.181 0.000 2.092 60 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 60 R C 1.464 177.743 176.300 -0.034 0.000 1.119 60 R CA 1.575 57.716 56.100 0.068 0.000 0.970 60 R CB -0.663 29.667 30.300 0.051 0.000 0.864 60 R HN 0.220 nan 8.270 nan 0.000 0.440 61 N N 1.315 120.018 118.700 0.004 0.000 2.244 61 N HA -0.140 4.599 4.740 -0.002 0.000 0.183 61 N C 1.543 177.047 175.510 -0.009 0.000 1.016 61 N CA 1.346 54.392 53.050 -0.007 0.000 0.866 61 N CB -0.167 38.324 38.487 0.006 0.000 0.980 61 N HN 0.223 nan 8.380 nan 0.000 0.430 62 K N 1.269 121.663 120.400 -0.010 0.000 2.026 62 K HA -0.033 4.286 4.320 -0.002 0.000 0.208 62 K C 1.828 178.342 176.600 -0.144 0.000 1.048 62 K CA 0.659 56.895 56.287 -0.086 0.000 0.929 62 K CB -0.683 31.770 32.500 -0.078 0.000 0.713 62 K HN 0.064 nan 8.250 nan 0.000 0.439 63 L N 1.258 122.422 121.223 -0.098 0.000 2.017 63 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 63 L C 1.746 178.612 176.870 -0.007 0.000 1.073 63 L CA 1.921 56.670 54.840 -0.151 0.000 0.745 63 L CB -0.552 41.167 42.059 -0.566 0.000 0.894 63 L HN 0.147 nan 8.230 nan 0.000 0.432 64 K N -0.814 119.554 120.400 -0.054 0.000 2.063 64 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 64 K C 2.188 178.840 176.600 0.087 0.000 1.048 64 K CA 1.741 58.025 56.287 -0.006 0.000 0.928 64 K CB -0.212 32.263 32.500 -0.041 0.000 0.713 64 K HN 0.342 nan 8.250 nan 0.000 0.442 65 R N -0.299 120.271 120.500 0.116 0.000 2.073 65 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 65 R C 2.148 178.668 176.300 0.366 0.000 1.134 65 R CA 1.544 57.761 56.100 0.195 0.000 0.952 65 R CB -0.254 30.151 30.300 0.174 0.000 0.850 65 R HN 0.279 nan 8.270 nan 0.000 0.433 66 W N 0.460 121.870 121.300 0.184 0.000 2.335 66 W HA -0.134 4.525 4.660 -0.001 0.000 0.311 66 W C 2.171 178.831 176.519 0.235 0.000 1.213 66 W CA 0.516 58.040 57.345 0.299 0.000 1.274 66 W CB -1.058 28.632 29.460 0.383 0.000 1.148 66 W HN -0.148 nan 8.180 nan 0.000 0.498 67 V N 0.604 120.740 119.914 0.370 0.000 2.295 67 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 67 V C 2.452 178.646 176.094 0.167 0.000 1.049 67 V CA 2.041 64.449 62.300 0.181 0.000 1.024 67 V CB -0.822 31.044 31.823 0.071 0.000 0.648 67 V HN 0.128 nan 8.190 nan 0.000 0.447 68 R N -0.329 120.267 120.500 0.160 0.000 2.081 68 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 68 R C 2.352 178.776 176.300 0.206 0.000 1.131 68 R CA 1.414 57.603 56.100 0.149 0.000 0.960 68 R CB -0.316 30.047 30.300 0.105 0.000 0.856 68 R HN 0.559 nan 8.270 nan 0.000 0.436 69 E N 0.718 121.048 120.200 0.216 0.000 2.072 69 E HA -0.158 4.190 4.350 -0.002 0.000 0.191 69 E C 2.130 178.850 176.600 0.200 0.000 0.985 69 E CA 1.018 57.536 56.400 0.198 0.000 0.801 69 E CB -0.151 29.669 29.700 0.201 0.000 0.750 69 E HN 0.348 nan 8.360 nan 0.000 0.452 70 I N 0.492 121.196 120.570 0.223 0.000 2.163 70 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 70 I C 2.387 178.568 176.117 0.107 0.000 1.085 70 I CA 1.090 62.472 61.300 0.137 0.000 1.347 70 I CB -0.285 37.746 38.000 0.052 0.000 1.044 70 I HN -0.001 nan 8.210 nan 0.000 0.408 71 F N 1.630 121.589 119.950 0.015 0.000 2.075 71 F HA -0.282 4.244 4.527 -0.001 0.000 0.297 71 F C 2.726 178.537 175.800 0.018 0.000 1.113 71 F CA 1.807 59.808 58.000 0.003 0.000 1.218 71 F CB -0.209 38.793 39.000 0.003 0.000 0.984 71 F HN -0.148 nan 8.300 nan 0.000 0.472 72 R N 0.792 121.406 120.500 0.191 0.000 2.080 72 R HA -0.147 4.192 4.340 -0.002 0.000 0.236 72 R C 2.298 178.592 176.300 -0.011 0.000 1.137 72 R CA 1.980 58.137 56.100 0.095 0.000 0.943 72 R CB -0.591 29.787 30.300 0.130 0.000 0.846 72 R HN 0.262 nan 8.270 nan 0.000 0.431 73 R N -0.310 120.195 120.500 0.010 0.000 2.148 73 R HA 0.060 4.399 4.340 -0.002 0.000 0.227 73 R C 0.905 177.174 176.300 -0.052 0.000 1.103 73 R CA 1.296 57.393 56.100 -0.006 0.000 0.983 73 R CB -0.102 30.218 30.300 0.033 0.000 0.874 73 R HN 0.342 nan 8.270 nan 0.000 0.451 74 N N 0.453 119.090 118.700 -0.105 0.000 2.214 74 N HA 0.055 4.794 4.740 -0.002 0.000 0.214 74 N C 0.520 175.883 175.510 -0.243 0.000 1.132 74 N CA 0.020 52.984 53.050 -0.144 0.000 0.856 74 N CB 0.673 39.088 38.487 -0.121 0.000 1.020 74 N HN 0.177 nan 8.380 nan 0.000 0.509 75 K N 0.844 121.055 120.400 -0.316 0.000 2.113 75 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 75 K C 2.045 178.522 176.600 -0.204 0.000 1.047 75 K CA 1.500 57.555 56.287 -0.386 0.000 0.928 75 K CB -0.173 32.158 32.500 -0.282 0.000 0.716 75 K HN 0.157 nan 8.250 nan 0.000 0.446 76 G N 0.574 109.297 108.800 -0.128 0.000 2.442 76 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 76 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 76 G C 1.440 176.297 174.900 -0.071 0.000 1.141 76 G CA 0.764 45.819 45.100 -0.076 0.000 0.763 76 G HN 0.251 nan 8.290 nan 0.000 0.554 77 V N 0.351 120.210 119.914 -0.093 0.000 3.307 77 V HA 0.370 4.489 4.120 -0.002 0.000 0.253 77 V C 1.111 177.149 176.094 -0.094 0.000 1.149 77 V CA -0.225 62.028 62.300 -0.079 0.000 1.112 77 V CB -0.053 31.727 31.823 -0.071 0.000 0.777 77 V HN 0.233 nan 8.190 nan 0.000 0.464 78 I N 2.457 122.944 120.570 -0.139 0.000 2.588 78 I HA 0.199 4.368 4.170 -0.002 0.000 0.283 78 I C -1.934 174.141 176.117 -0.071 0.000 1.119 78 I CA -1.561 59.653 61.300 -0.143 0.000 1.419 78 I CB 0.507 38.359 38.000 -0.246 0.000 1.394 78 I HN 0.162 nan 8.210 nan 0.000 0.562 79 P HA -0.012 nan 4.420 nan 0.000 0.266 79 P C -0.950 176.473 177.300 0.205 0.000 1.193 79 P CA 0.046 63.180 63.100 0.057 0.000 0.770 79 P CB 0.364 32.043 31.700 -0.034 0.000 0.836 80 K N 1.563 122.097 120.400 0.223 0.000 2.110 80 K HA 0.493 4.811 4.320 -0.002 0.000 0.263 80 K C 1.060 177.743 176.600 0.137 0.000 0.975 80 K CA -0.115 56.285 56.287 0.188 0.000 0.895 80 K CB 0.850 33.413 32.500 0.104 0.000 1.060 80 K HN 0.775 nan 8.250 nan 0.000 0.448 81 G N 1.706 110.514 108.800 0.013 0.000 2.165 81 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.226 81 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.226 81 G C -0.648 173.957 174.900 -0.492 0.000 1.035 81 G CA -0.348 44.598 45.100 -0.256 0.000 0.744 81 G HN 0.363 nan 8.290 nan 0.000 0.501 82 F N 0.028 120.001 119.950 0.039 0.000 2.565 82 F HA 0.534 5.060 4.527 -0.002 0.000 0.313 82 F C -0.268 175.586 175.800 0.090 0.000 1.091 82 F CA -1.141 56.908 58.000 0.082 0.000 0.915 82 F CB 1.904 40.973 39.000 0.115 0.000 1.208 82 F HN -0.122 nan 8.300 nan 0.000 0.453 83 D N 3.399 123.961 120.400 0.270 0.000 2.274 83 D HA 0.489 5.128 4.640 -0.002 0.000 0.239 83 D C -0.428 176.016 176.300 0.240 0.000 1.104 83 D CA 0.151 54.264 54.000 0.189 0.000 0.840 83 D CB 1.379 42.252 40.800 0.122 0.000 1.100 83 D HN 0.285 nan 8.370 nan 0.000 0.477 84 I N 1.690 122.361 120.570 0.168 0.000 2.433 84 I HA 0.314 4.482 4.170 -0.002 0.000 0.292 84 I C -0.401 175.761 176.117 0.075 0.000 1.001 84 I CA -1.033 60.359 61.300 0.153 0.000 1.119 84 I CB 2.136 40.206 38.000 0.117 0.000 1.289 84 I HN -0.097 nan 8.210 nan 0.000 0.438 85 V N 6.792 126.783 119.914 0.129 0.000 2.409 85 V HA 0.376 4.495 4.120 -0.002 0.000 0.291 85 V C -0.083 176.064 176.094 0.088 0.000 1.020 85 V CA -0.721 61.642 62.300 0.105 0.000 0.848 85 V CB 1.902 33.858 31.823 0.223 0.000 0.990 85 V HN 0.404 nan 8.190 nan 0.000 0.430 86 V N 6.702 126.624 119.914 0.013 0.000 2.394 86 V HA 0.526 4.645 4.120 -0.002 0.000 0.282 86 V C -0.178 175.952 176.094 0.060 0.000 1.031 86 V CA -0.304 62.003 62.300 0.012 0.000 0.881 86 V CB 1.554 33.315 31.823 -0.104 0.000 0.982 86 V HN 0.703 nan 8.190 nan 0.000 0.451 87 I N 7.349 128.013 120.570 0.157 0.000 2.439 87 I HA 0.395 4.564 4.170 -0.002 0.000 0.285 87 I C -2.450 173.796 176.117 0.215 0.000 1.021 87 I CA -2.019 59.364 61.300 0.138 0.000 1.091 87 I CB 2.467 40.552 38.000 0.141 0.000 1.242 87 I HN 0.412 nan 8.210 nan 0.000 0.439 88 P HA 0.245 nan 4.420 nan 0.000 0.275 88 P C -0.785 176.510 177.300 -0.009 0.000 1.228 88 P CA -0.293 62.782 63.100 -0.042 0.000 0.786 88 P CB 0.907 32.434 31.700 -0.289 0.000 0.927 89 R N 1.350 121.825 120.500 -0.041 0.000 2.596 89 R HA 0.273 4.612 4.340 -0.002 0.000 0.267 89 R C 1.705 178.016 176.300 0.019 0.000 1.026 89 R CA -0.821 55.279 56.100 -0.000 0.000 1.087 89 R CB 0.892 31.175 30.300 -0.030 0.000 1.132 89 R HN 0.399 nan 8.270 nan 0.000 0.531 90 K N 1.341 121.750 120.400 0.015 0.000 2.074 90 K HA -0.275 4.044 4.320 -0.002 0.000 0.209 90 K C 1.913 178.502 176.600 -0.018 0.000 1.048 90 K CA 1.806 58.098 56.287 0.009 0.000 0.926 90 K CB -0.063 32.434 32.500 -0.005 0.000 0.713 90 K HN 0.407 nan 8.250 nan 0.000 0.444 91 K N 1.014 121.374 120.400 -0.066 0.000 2.020 91 K HA -0.223 4.096 4.320 -0.002 0.000 0.212 91 K C 2.154 178.725 176.600 -0.049 0.000 1.050 91 K CA 1.425 57.639 56.287 -0.122 0.000 0.929 91 K CB -0.224 32.111 32.500 -0.275 0.000 0.714 91 K HN -0.003 nan 8.250 nan 0.000 0.443 92 L N 1.141 122.373 121.223 0.015 0.000 2.013 92 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 92 L C 2.242 179.242 176.870 0.218 0.000 1.073 92 L CA 2.345 57.340 54.840 0.259 0.000 0.753 92 L CB -1.130 41.006 42.059 0.127 0.000 0.890 92 L HN 0.275 nan 8.230 nan 0.000 0.432 93 S N -1.640 114.132 115.700 0.119 0.000 2.595 93 S HA -0.100 4.368 4.470 -0.002 0.000 0.235 93 S C 1.685 176.220 174.600 -0.108 0.000 0.974 93 S CA 0.971 59.074 58.200 -0.162 0.000 0.942 93 S CB -0.355 62.654 63.200 -0.318 0.000 0.766 93 S HN 0.646 nan 8.310 nan 0.000 0.536 94 E N -0.133 120.065 120.200 -0.003 0.000 2.307 94 E HA 0.080 4.429 4.350 -0.002 0.000 0.195 94 E C 0.792 177.414 176.600 0.038 0.000 0.975 94 E CA 0.472 56.868 56.400 -0.006 0.000 0.878 94 E CB 0.301 29.992 29.700 -0.016 0.000 0.845 94 E HN 0.582 nan 8.360 nan 0.000 0.488 95 E N -0.370 119.898 120.200 0.113 0.000 2.810 95 E HA 0.022 4.371 4.350 -0.002 0.000 0.214 95 E C 0.749 177.462 176.600 0.188 0.000 0.980 95 E CA -0.211 56.270 56.400 0.134 0.000 1.159 95 E CB 0.103 29.898 29.700 0.159 0.000 1.047 95 E HN 0.093 nan 8.360 nan 0.000 0.484 96 F N 3.076 123.043 119.950 0.029 0.000 2.091 96 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 96 F C 1.716 177.512 175.800 -0.007 0.000 1.103 96 F CA 1.943 59.958 58.000 0.025 0.000 1.228 96 F CB 0.117 39.113 39.000 -0.006 0.000 0.984 96 F HN -0.069 nan 8.300 nan 0.000 0.477 97 E N -0.361 119.756 120.200 -0.140 0.000 2.338 97 E HA -0.099 4.250 4.350 -0.002 0.000 0.197 97 E C 2.062 178.579 176.600 -0.139 0.000 1.007 97 E CA 0.773 57.034 56.400 -0.232 0.000 0.849 97 E CB -0.123 29.503 29.700 -0.123 0.000 0.774 97 E HN 0.432 nan 8.360 nan 0.000 0.506 98 R N -0.437 120.026 120.500 -0.061 0.000 2.290 98 R HA 0.166 4.505 4.340 -0.002 0.000 0.197 98 R C -0.177 176.100 176.300 -0.038 0.000 0.913 98 R CA 0.000 56.084 56.100 -0.027 0.000 1.040 98 R CB 0.828 31.139 30.300 0.018 0.000 0.992 98 R HN -0.054 nan 8.270 nan 0.000 0.500 99 V N 2.060 121.945 119.914 -0.048 0.000 2.432 99 V HA 0.129 4.247 4.120 -0.002 0.000 0.275 99 V C 0.126 176.132 176.094 -0.147 0.000 1.043 99 V CA -0.674 61.573 62.300 -0.088 0.000 0.925 99 V CB 1.516 33.310 31.823 -0.049 0.000 0.985 99 V HN 0.033 nan 8.190 nan 0.000 0.466 100 D N 1.728 121.899 120.400 -0.381 0.000 2.387 100 D HA 0.175 4.814 4.640 -0.002 0.000 0.251 100 D C 0.727 176.625 176.300 -0.669 0.000 1.141 100 D CA -0.334 53.263 54.000 -0.672 0.000 0.987 100 D CB 1.290 41.133 40.800 -1.596 0.000 1.116 100 D HN 0.451 nan 8.370 nan 0.000 0.491 101 F N 0.894 120.287 119.950 -0.927 0.000 2.095 101 F HA -0.208 4.317 4.527 -0.002 0.000 0.298 101 F C 2.058 177.531 175.800 -0.545 0.000 1.104 101 F CA 1.616 58.983 58.000 -1.055 0.000 1.232 101 F CB -0.322 38.014 39.000 -1.108 0.000 0.987 101 F HN 0.597 nan 8.300 nan 0.000 0.475 102 W N 0.267 121.404 121.300 -0.271 0.000 2.350 102 W HA -0.100 4.560 4.660 -0.000 0.000 0.289 102 W C 1.958 178.318 176.519 -0.264 0.000 1.215 102 W CA 1.646 58.825 57.345 -0.276 0.000 1.236 102 W CB -1.867 27.541 29.460 -0.087 0.000 1.130 102 W HN -0.155 nan 8.180 nan 0.000 0.541 103 T N 1.428 115.749 114.554 -0.388 0.000 2.777 103 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 103 T C 1.979 176.534 174.700 -0.241 0.000 1.040 103 T CA 1.969 63.936 62.100 -0.222 0.000 1.141 103 T CB -0.761 67.937 68.868 -0.283 0.000 0.868 103 T HN 0.073 nan 8.240 nan 0.000 0.444 104 V N 1.655 121.391 119.914 -0.297 0.000 2.343 104 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 104 V C 2.652 178.671 176.094 -0.126 0.000 1.051 104 V CA 1.803 64.041 62.300 -0.103 0.000 1.036 104 V CB -0.640 31.263 31.823 0.134 0.000 0.654 104 V HN 0.371 nan 8.190 nan 0.000 0.451 105 R N 0.123 120.372 120.500 -0.419 0.000 2.080 105 R HA -0.250 4.088 4.340 -0.002 0.000 0.236 105 R C 2.429 178.626 176.300 -0.171 0.000 1.137 105 R CA 2.310 58.172 56.100 -0.396 0.000 0.943 105 R CB -0.382 29.537 30.300 -0.635 0.000 0.846 105 R HN 0.678 nan 8.270 nan 0.000 0.431 106 E N 0.199 120.333 120.200 -0.110 0.000 2.038 106 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 106 E C 1.722 178.325 176.600 0.005 0.000 1.000 106 E CA 1.377 57.759 56.400 -0.030 0.000 0.803 106 E CB 0.132 29.842 29.700 0.016 0.000 0.750 106 E HN 0.196 nan 8.360 nan 0.000 0.448 107 K N 0.349 120.773 120.400 0.040 0.000 2.097 107 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 107 K C 2.246 178.941 176.600 0.159 0.000 1.050 107 K CA 0.614 56.987 56.287 0.145 0.000 0.938 107 K CB -0.437 32.191 32.500 0.214 0.000 0.718 107 K HN 0.211 nan 8.250 nan 0.000 0.442 108 L N 1.254 122.514 121.223 0.060 0.000 2.044 108 L HA -0.047 4.292 4.340 -0.002 0.000 0.205 108 L C 2.100 178.900 176.870 -0.117 0.000 1.075 108 L CA 1.313 56.047 54.840 -0.175 0.000 0.747 108 L CB -0.486 41.316 42.059 -0.427 0.000 0.903 108 L HN 0.036 nan 8.230 nan 0.000 0.435 109 L N -0.122 121.050 121.223 -0.087 0.000 2.131 109 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 109 L C 2.446 179.281 176.870 -0.059 0.000 1.092 109 L CA 1.381 56.175 54.840 -0.077 0.000 0.759 109 L CB -0.856 41.159 42.059 -0.073 0.000 0.903 109 L HN 0.504 nan 8.230 nan 0.000 0.435 110 N N 0.735 119.420 118.700 -0.026 0.000 2.149 110 N HA -0.182 4.556 4.740 -0.002 0.000 0.188 110 N C 1.851 177.346 175.510 -0.025 0.000 1.019 110 N CA 1.346 54.390 53.050 -0.011 0.000 0.857 110 N CB 0.114 38.617 38.487 0.026 0.000 0.997 110 N HN 0.347 nan 8.380 nan 0.000 0.426 111 L N 0.499 121.708 121.223 -0.024 0.000 2.068 111 L HA -0.039 4.300 4.340 -0.002 0.000 0.204 111 L C 2.519 179.311 176.870 -0.129 0.000 1.076 111 L CA 0.458 55.273 54.840 -0.042 0.000 0.753 111 L CB -0.534 41.529 42.059 0.006 0.000 0.910 111 L HN 0.095 nan 8.230 nan 0.000 0.439 112 L N 0.041 121.185 121.223 -0.133 0.000 2.042 112 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 112 L C 2.529 179.273 176.870 -0.211 0.000 1.076 112 L CA 1.449 56.187 54.840 -0.170 0.000 0.749 112 L CB -0.564 41.438 42.059 -0.095 0.000 0.893 112 L HN 0.254 nan 8.230 nan 0.000 0.432 113 K N -0.052 120.255 120.400 -0.154 0.000 2.439 113 K HA -0.067 4.252 4.320 -0.002 0.000 0.197 113 K C 1.792 178.296 176.600 -0.161 0.000 1.041 113 K CA 0.662 56.864 56.287 -0.141 0.000 0.970 113 K CB 0.052 32.496 32.500 -0.094 0.000 0.773 113 K HN 0.338 nan 8.250 nan 0.000 0.479 114 R N 0.437 120.824 120.500 -0.189 0.000 2.334 114 R HA 0.207 4.546 4.340 -0.002 0.000 0.216 114 R C 0.305 176.418 176.300 -0.312 0.000 0.905 114 R CA -0.138 55.854 56.100 -0.181 0.000 1.064 114 R CB 0.208 30.447 30.300 -0.102 0.000 1.046 114 R HN 0.076 nan 8.270 nan 0.000 0.508 115 I N 2.252 122.490 120.570 -0.554 0.000 2.662 115 I HA -0.079 4.090 4.170 -0.002 0.000 0.285 115 I C 0.271 176.001 176.117 -0.644 0.000 1.161 115 I CA 1.152 61.839 61.300 -1.022 0.000 1.415 115 I CB 0.272 37.468 38.000 -1.340 0.000 1.385 115 I HN 0.023 nan 8.210 nan 0.000 0.552 116 E N 4.046 124.025 120.200 -0.368 0.000 2.367 116 E HA 0.686 5.035 4.350 -0.002 0.000 0.273 116 E C -0.359 176.376 176.600 0.223 0.000 0.903 116 E CA -0.775 55.605 56.400 -0.033 0.000 0.764 116 E CB 2.523 32.236 29.700 0.021 0.000 1.252 116 E HN 0.693 nan 8.360 nan 0.000 0.446 117 G N 0.000 109.007 108.800 0.345 0.000 5.446 117 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 117 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 117 G CA 0.000 45.264 45.100 0.273 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925