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 3lfk_1_C DATA FIRST_RESID 4 DATA SEQUENCE MAESKVLVKG TPFNKPVIKG KLENNYDMSQ DEVSLLLFLK THGGKIPLYR DATA SEQUENCE IKNETGLKDP ESVLKNLMDY GFALEDKERL GEKIVLTSEG EFVAQAIRVR DATA SEQUENCE DEELRLKEMK Q 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.309 176.300 0.015 0.000 1.140 4 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 4 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 5 A N 2.544 125.364 122.820 0.000 0.000 2.462 5 A HA 0.446 4.766 4.320 0.001 0.000 0.243 5 A C -0.372 177.247 177.584 0.059 0.000 1.076 5 A CA 0.185 52.250 52.037 0.047 0.000 0.773 5 A CB 0.294 19.222 19.000 -0.120 0.000 1.010 5 A HN 0.758 nan 8.150 nan 0.000 0.493 6 E N 1.472 121.755 120.200 0.138 0.000 2.244 6 E HA 0.440 4.790 4.350 0.001 0.000 0.266 6 E C -0.148 176.511 176.600 0.098 0.000 0.914 6 E CA -0.587 55.861 56.400 0.081 0.000 0.794 6 E CB 1.517 31.246 29.700 0.048 0.000 1.210 6 E HN 0.700 nan 8.360 nan 0.000 0.414 7 S N 1.976 117.692 115.700 0.027 0.000 2.558 7 S HA -0.021 4.449 4.470 0.001 0.000 0.293 7 S C 0.416 174.983 174.600 -0.055 0.000 1.292 7 S CA 0.460 58.650 58.200 -0.017 0.000 1.063 7 S CB 0.326 63.514 63.200 -0.020 0.000 0.831 7 S HN 0.511 nan 8.310 nan 0.000 0.499 8 K N 2.954 123.268 120.400 -0.144 0.000 2.373 8 K HA 0.200 4.520 4.320 0.001 0.000 0.202 8 K C -0.715 175.874 176.600 -0.018 0.000 1.025 8 K CA -0.049 56.161 56.287 -0.128 0.000 1.115 8 K CB 0.761 33.102 32.500 -0.264 0.000 0.858 8 K HN 0.418 nan 8.250 nan 0.000 0.525 9 V N 2.870 122.777 119.914 -0.011 0.000 2.320 9 V HA 0.123 4.243 4.120 0.001 0.000 0.265 9 V C 1.152 177.251 176.094 0.010 0.000 1.048 9 V CA -0.117 62.201 62.300 0.029 0.000 0.865 9 V CB 0.755 32.605 31.823 0.046 0.000 1.043 9 V HN 0.253 nan 8.190 nan 0.000 0.474 10 L N 4.321 125.550 121.223 0.009 0.000 2.131 10 L HA 0.163 4.503 4.340 0.001 0.000 0.206 10 L C 0.304 177.172 176.870 -0.005 0.000 1.087 10 L CA 1.016 55.858 54.840 0.004 0.000 0.767 10 L CB 0.104 42.169 42.059 0.010 0.000 0.917 10 L HN 0.427 nan 8.230 nan 0.000 0.441 11 V N 0.071 119.976 119.914 -0.015 0.000 2.668 11 V HA 0.232 4.352 4.120 0.001 0.000 0.304 11 V C -0.386 175.684 176.094 -0.040 0.000 1.071 11 V CA -1.108 61.178 62.300 -0.024 0.000 0.894 11 V CB 2.011 33.818 31.823 -0.028 0.000 1.008 11 V HN 0.070 nan 8.190 nan 0.000 0.425 12 K N 2.212 122.596 120.400 -0.027 0.000 2.295 12 K HA 0.482 4.802 4.320 0.001 0.000 0.270 12 K C 0.721 177.291 176.600 -0.049 0.000 1.011 12 K CA -0.005 56.263 56.287 -0.032 0.000 0.953 12 K CB 1.109 33.605 32.500 -0.007 0.000 0.956 12 K HN 0.918 nan 8.250 nan 0.000 0.477 13 G N 1.009 109.763 108.800 -0.078 0.000 2.483 13 G HA2 0.289 4.249 3.960 0.001 0.000 0.248 13 G HA3 0.289 4.249 3.960 0.001 0.000 0.248 13 G C -0.125 174.763 174.900 -0.020 0.000 1.248 13 G CA -0.140 44.911 45.100 -0.083 0.000 0.838 13 G HN 0.617 nan 8.290 nan 0.000 0.566 14 T N -1.053 113.506 114.554 0.009 0.000 2.787 14 T HA 0.553 4.903 4.350 0.001 0.000 0.297 14 T C -2.334 172.392 174.700 0.043 0.000 1.221 14 T CA -1.235 60.900 62.100 0.058 0.000 1.006 14 T CB 1.866 70.811 68.868 0.130 0.000 1.328 14 T HN 0.114 nan 8.240 nan 0.000 0.509 15 P HA 0.198 nan 4.420 nan 0.000 0.228 15 P C 0.386 177.529 177.300 -0.260 0.000 1.151 15 P CA 0.678 63.698 63.100 -0.134 0.000 0.770 15 P CB -0.145 31.433 31.700 -0.204 0.000 0.786 16 F N -0.801 119.140 119.950 -0.015 0.000 2.695 16 F HA 0.179 4.706 4.527 0.001 0.000 0.303 16 F C 1.065 176.854 175.800 -0.019 0.000 1.091 16 F CA -0.086 57.906 58.000 -0.014 0.000 1.300 16 F CB 0.166 39.158 39.000 -0.012 0.000 1.071 16 F HN -0.020 nan 8.300 nan 0.000 0.578 17 N N -0.090 118.677 118.700 0.113 0.000 2.815 17 N HA 0.118 4.858 4.740 0.001 0.000 0.253 17 N C -1.487 174.012 175.510 -0.018 0.000 1.202 17 N CA -0.941 52.138 53.050 0.048 0.000 0.925 17 N CB 1.708 40.225 38.487 0.050 0.000 1.622 17 N HN 0.040 nan 8.380 nan 0.000 0.497 18 K N 0.265 120.637 120.400 -0.047 0.000 2.219 18 K HA 0.408 4.729 4.320 0.001 0.000 0.258 18 K C -2.365 174.108 176.600 -0.211 0.000 1.008 18 K CA -1.085 55.123 56.287 -0.132 0.000 0.928 18 K CB 0.363 32.805 32.500 -0.097 0.000 0.983 18 K HN 0.326 nan 8.250 nan 0.000 0.484 19 P HA 0.047 nan 4.420 nan 0.000 0.274 19 P C -0.775 176.331 177.300 -0.323 0.000 1.237 19 P CA -0.534 62.338 63.100 -0.380 0.000 0.793 19 P CB 0.878 32.239 31.700 -0.564 0.000 0.977 20 V N 3.353 123.170 119.914 -0.162 0.000 2.407 20 V HA 0.274 4.394 4.120 0.001 0.000 0.291 20 V C 0.264 176.347 176.094 -0.018 0.000 1.018 20 V CA -0.607 61.655 62.300 -0.063 0.000 0.842 20 V CB 1.319 33.128 31.823 -0.022 0.000 0.996 20 V HN 0.364 nan 8.190 nan 0.000 0.426 21 I N 3.858 124.451 120.570 0.039 0.000 2.412 21 I HA 0.430 4.601 4.170 0.001 0.000 0.296 21 I C 0.286 176.484 176.117 0.136 0.000 0.987 21 I CA -0.827 60.516 61.300 0.072 0.000 1.180 21 I CB 1.657 39.642 38.000 -0.025 0.000 1.340 21 I HN 0.602 nan 8.210 nan 0.000 0.455 22 K N 3.818 124.280 120.400 0.104 0.000 2.368 22 K HA 0.472 4.792 4.320 0.001 0.000 0.282 22 K C 0.265 176.971 176.600 0.177 0.000 1.035 22 K CA 0.410 56.757 56.287 0.099 0.000 0.973 22 K CB 0.497 33.017 32.500 0.034 0.000 0.957 22 K HN 0.941 nan 8.250 nan 0.000 0.474 23 G N 2.652 111.548 108.800 0.159 0.000 2.603 23 G HA2 -0.160 3.801 3.960 0.001 0.000 0.686 23 G HA3 -0.160 3.801 3.960 0.001 0.000 0.686 23 G C -1.480 173.515 174.900 0.159 0.000 1.286 23 G CA -0.867 44.325 45.100 0.154 0.000 0.871 23 G HN 0.562 nan 8.290 nan 0.000 0.568 24 K N -0.223 120.153 120.400 -0.039 0.000 2.259 24 K HA 0.565 4.885 4.320 0.001 0.000 0.249 24 K C 1.162 177.385 176.600 -0.627 0.000 0.942 24 K CA -0.872 55.294 56.287 -0.203 0.000 0.816 24 K CB 2.377 34.807 32.500 -0.117 0.000 1.155 24 K HN 0.465 nan 8.250 nan 0.000 0.428 25 L N 3.076 123.842 121.223 -0.762 0.000 2.079 25 L HA -0.212 4.128 4.340 0.001 0.000 0.210 25 L C 2.035 178.645 176.870 -0.434 0.000 1.081 25 L CA 2.005 56.324 54.840 -0.869 0.000 0.752 25 L CB -0.531 41.292 42.059 -0.393 0.000 0.896 25 L HN 0.824 nan 8.230 nan 0.000 0.433 26 E N -1.126 118.916 120.200 -0.262 0.000 2.265 26 E HA -0.237 4.113 4.350 0.001 0.000 0.196 26 E C 0.997 177.513 176.600 -0.140 0.000 0.996 26 E CA 1.759 58.064 56.400 -0.158 0.000 0.832 26 E CB -0.686 28.952 29.700 -0.103 0.000 0.756 26 E HN 0.733 nan 8.360 nan 0.000 0.491 27 N N 0.710 119.308 118.700 -0.171 0.000 2.273 27 N HA 0.105 4.846 4.740 0.001 0.000 0.231 27 N C -0.653 174.797 175.510 -0.100 0.000 1.134 27 N CA -0.182 52.805 53.050 -0.106 0.000 0.856 27 N CB 0.434 38.875 38.487 -0.076 0.000 1.068 27 N HN 0.035 nan 8.380 nan 0.000 0.510 28 N N 0.919 119.524 118.700 -0.157 0.000 2.725 28 N HA -0.237 4.503 4.740 0.001 0.000 0.249 28 N C -0.930 174.632 175.510 0.087 0.000 1.103 28 N CA 0.862 53.883 53.050 -0.048 0.000 0.707 28 N CB -1.523 36.987 38.487 0.039 0.000 1.043 28 N HN 0.452 nan 8.380 nan 0.000 0.553 29 Y N -1.389 118.920 120.300 0.014 0.000 3.491 29 Y HA -0.335 4.216 4.550 0.001 0.000 0.215 29 Y C 0.604 176.482 175.900 -0.037 0.000 1.219 29 Y CA 0.953 59.062 58.100 0.014 0.000 1.485 29 Y CB -2.024 36.479 38.460 0.072 0.000 1.450 29 Y HN 0.338 nan 8.280 nan 0.000 0.603 30 D N -3.381 117.050 120.400 0.052 0.000 3.076 30 D HA -0.246 4.394 4.640 0.001 0.000 0.218 30 D C 0.338 176.655 176.300 0.027 0.000 1.156 30 D CA 1.351 55.362 54.000 0.018 0.000 0.921 30 D CB -1.202 39.594 40.800 -0.006 0.000 1.113 30 D HN 0.530 nan 8.370 nan 0.000 0.418 31 M N 0.553 120.197 119.600 0.073 0.000 2.247 31 M HA 0.161 4.641 4.480 0.001 0.000 0.326 31 M C 1.286 177.658 176.300 0.120 0.000 1.134 31 M CA -0.072 55.306 55.300 0.131 0.000 1.136 31 M CB 1.187 33.916 32.600 0.215 0.000 1.454 31 M HN 0.054 nan 8.290 nan 0.000 0.467 32 S N 0.986 116.771 115.700 0.142 0.000 2.632 32 S HA 0.145 4.615 4.470 0.001 0.000 0.267 32 S C 0.769 175.423 174.600 0.090 0.000 1.276 32 S CA -0.753 57.506 58.200 0.098 0.000 0.998 32 S CB 1.136 64.391 63.200 0.091 0.000 0.953 32 S HN 0.693 nan 8.310 nan 0.000 0.547 33 Q N 0.633 120.471 119.800 0.062 0.000 2.135 33 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 33 Q C 1.310 177.344 176.000 0.057 0.000 0.981 33 Q CA 1.778 57.613 55.803 0.054 0.000 0.856 33 Q CB -0.633 28.127 28.738 0.036 0.000 0.902 33 Q HN 0.758 nan 8.270 nan 0.000 0.425 34 D N 0.400 120.830 120.400 0.051 0.000 2.178 34 D HA -0.106 4.534 4.640 0.001 0.000 0.202 34 D C 1.717 178.053 176.300 0.060 0.000 0.974 34 D CA 0.779 54.803 54.000 0.039 0.000 0.841 34 D CB 0.043 40.855 40.800 0.021 0.000 0.953 34 D HN 0.364 nan 8.370 nan 0.000 0.478 35 E N -0.084 120.174 120.200 0.098 0.000 2.072 35 E HA -0.091 4.259 4.350 0.001 0.000 0.191 35 E C 2.208 178.903 176.600 0.158 0.000 0.985 35 E CA 0.484 56.973 56.400 0.149 0.000 0.801 35 E CB 0.176 30.022 29.700 0.244 0.000 0.750 35 E HN 0.046 nan 8.360 nan 0.000 0.452 36 V N 0.840 120.837 119.914 0.139 0.000 2.343 36 V HA -0.257 3.863 4.120 0.001 0.000 0.247 36 V C 2.222 178.379 176.094 0.104 0.000 1.051 36 V CA 1.839 64.212 62.300 0.122 0.000 1.036 36 V CB -0.404 31.476 31.823 0.095 0.000 0.654 36 V HN 0.210 nan 8.190 nan 0.000 0.451 37 S N 0.091 115.844 115.700 0.088 0.000 2.359 37 S HA -0.203 4.267 4.470 0.001 0.000 0.224 37 S C 1.887 176.558 174.600 0.118 0.000 1.035 37 S CA 1.859 60.111 58.200 0.087 0.000 1.018 37 S CB -0.448 62.784 63.200 0.053 0.000 0.876 37 S HN 0.442 nan 8.310 nan 0.000 0.448 38 L N 1.502 122.778 121.223 0.088 0.000 2.056 38 L HA 0.035 4.375 4.340 0.001 0.000 0.207 38 L C 2.055 179.036 176.870 0.186 0.000 1.078 38 L CA 1.353 56.251 54.840 0.097 0.000 0.749 38 L CB -0.753 41.326 42.059 0.033 0.000 0.901 38 L HN 0.275 nan 8.230 nan 0.000 0.433 39 L N -0.830 120.486 121.223 0.156 0.000 2.012 39 L HA -0.205 4.135 4.340 0.001 0.000 0.210 39 L C 2.264 179.208 176.870 0.124 0.000 1.073 39 L CA 1.916 56.840 54.840 0.140 0.000 0.748 39 L CB -0.553 41.578 42.059 0.121 0.000 0.891 39 L HN 0.293 nan 8.230 nan 0.000 0.431 40 L N -1.815 119.483 121.223 0.125 0.000 2.156 40 L HA -0.176 4.164 4.340 0.001 0.000 0.208 40 L C 2.450 179.408 176.870 0.146 0.000 1.095 40 L CA 1.173 56.074 54.840 0.101 0.000 0.770 40 L CB -0.715 41.393 42.059 0.082 0.000 0.914 40 L HN 0.332 nan 8.230 nan 0.000 0.439 41 F N 1.163 121.149 119.950 0.060 0.000 2.095 41 F HA -0.249 4.278 4.527 0.000 0.000 0.298 41 F C 2.188 178.074 175.800 0.145 0.000 1.104 41 F CA 1.646 59.706 58.000 0.101 0.000 1.232 41 F CB -0.186 38.836 39.000 0.036 0.000 0.987 41 F HN -0.133 nan 8.300 nan 0.000 0.475 42 L N 0.105 121.448 121.223 0.199 0.000 2.046 42 L HA -0.218 4.123 4.340 0.001 0.000 0.208 42 L C 2.466 179.343 176.870 0.011 0.000 1.077 42 L CA 1.643 56.517 54.840 0.058 0.000 0.747 42 L CB -0.740 41.397 42.059 0.129 0.000 0.896 42 L HN 0.101 nan 8.230 nan 0.000 0.432 43 K N 0.335 120.750 120.400 0.025 0.000 2.097 43 K HA -0.152 4.168 4.320 0.001 0.000 0.206 43 K C 2.062 178.640 176.600 -0.037 0.000 1.049 43 K CA 1.875 58.159 56.287 -0.004 0.000 0.933 43 K CB -0.446 32.050 32.500 -0.006 0.000 0.717 43 K HN 0.414 nan 8.250 nan 0.000 0.442 44 T N -2.179 112.340 114.554 -0.059 0.000 3.072 44 T HA -0.069 4.282 4.350 0.001 0.000 0.266 44 T C 1.086 175.631 174.700 -0.259 0.000 1.127 44 T CA 0.846 62.863 62.100 -0.138 0.000 1.107 44 T CB -0.381 68.399 68.868 -0.148 0.000 0.910 44 T HN 0.276 nan 8.240 nan 0.000 0.513 45 H N 0.693 119.603 119.070 -0.268 0.000 2.537 45 H HA 0.363 4.919 4.556 0.000 0.000 0.295 45 H C 1.784 177.027 175.328 -0.143 0.000 1.054 45 H CA 0.091 55.989 56.048 -0.249 0.000 1.156 45 H CB 0.029 29.571 29.762 -0.366 0.000 1.468 45 H HN 0.611 nan 8.280 nan 0.000 0.551 46 G N 0.461 109.238 108.800 -0.039 0.000 2.148 46 G HA2 -0.319 3.641 3.960 0.001 0.000 0.254 46 G HA3 -0.319 3.641 3.960 0.001 0.000 0.254 46 G C 1.245 176.143 174.900 -0.003 0.000 0.981 46 G CA 0.390 45.476 45.100 -0.024 0.000 0.670 46 G HN 0.790 nan 8.290 nan 0.000 0.528 47 G N -1.405 107.398 108.800 0.006 0.000 2.179 47 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 47 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 47 G C 0.145 175.058 174.900 0.022 0.000 0.977 47 G CA 1.306 46.416 45.100 0.016 0.000 0.641 47 G HN 1.245 nan 8.290 nan 0.000 0.533 48 K N -0.494 119.916 120.400 0.018 0.000 2.468 48 K HA 0.800 5.121 4.320 0.001 0.000 0.252 48 K C -1.015 175.589 176.600 0.006 0.000 0.932 48 K CA -0.776 55.520 56.287 0.016 0.000 0.794 48 K CB 2.913 35.423 32.500 0.017 0.000 1.241 48 K HN 0.276 nan 8.250 nan 0.000 0.428 49 I N 2.753 123.319 120.570 -0.007 0.000 2.785 49 I HA 0.276 4.446 4.170 0.001 0.000 0.293 49 I C -2.709 173.378 176.117 -0.050 0.000 1.446 49 I CA -2.216 59.060 61.300 -0.041 0.000 1.028 49 I CB 2.753 40.692 38.000 -0.101 0.000 1.349 49 I HN 0.411 nan 8.210 nan 0.000 0.438 50 P HA 0.004 nan 4.420 nan 0.000 0.268 50 P C 0.483 177.705 177.300 -0.130 0.000 1.204 50 P CA -0.161 62.900 63.100 -0.065 0.000 0.768 50 P CB 0.964 32.645 31.700 -0.032 0.000 0.842 51 L N 5.095 126.314 121.223 -0.008 0.000 2.043 51 L HA -0.232 4.109 4.340 0.001 0.000 0.212 51 L C 2.513 179.377 176.870 -0.010 0.000 1.075 51 L CA 1.917 56.756 54.840 -0.001 0.000 0.752 51 L CB -1.906 40.180 42.059 0.045 0.000 0.891 51 L HN 0.457 nan 8.230 nan 0.000 0.432 52 Y N -0.698 119.608 120.300 0.009 0.000 2.315 52 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 52 Y C 2.307 178.212 175.900 0.007 0.000 1.154 52 Y CA 1.401 59.504 58.100 0.005 0.000 1.229 52 Y CB -0.941 37.524 38.460 0.008 0.000 0.980 52 Y HN 0.116 nan 8.280 nan 0.000 0.540 53 R N 0.436 120.555 120.500 -0.635 0.000 2.193 53 R HA 0.071 4.412 4.340 0.001 0.000 0.213 53 R C 2.058 178.256 176.300 -0.170 0.000 1.055 53 R CA 1.282 57.135 56.100 -0.411 0.000 0.995 53 R CB -0.266 29.752 30.300 -0.470 0.000 0.893 53 R HN 0.449 nan 8.270 nan 0.000 0.459 54 I N 1.073 121.554 120.570 -0.148 0.000 2.546 54 I HA -0.230 3.940 4.170 0.001 0.000 0.255 54 I C 2.527 178.557 176.117 -0.144 0.000 1.163 54 I CA 0.983 62.190 61.300 -0.154 0.000 1.457 54 I CB -0.123 37.813 38.000 -0.106 0.000 1.092 54 I HN 0.108 nan 8.210 nan 0.000 0.434 55 K N 1.585 121.941 120.400 -0.075 0.000 2.147 55 K HA -0.202 4.118 4.320 0.001 0.000 0.205 55 K C 1.226 177.792 176.600 -0.056 0.000 1.049 55 K CA 1.853 58.111 56.287 -0.047 0.000 0.936 55 K CB 0.033 32.536 32.500 0.005 0.000 0.722 55 K HN 0.458 nan 8.250 nan 0.000 0.446 56 N N -1.237 117.430 118.700 -0.054 0.000 2.118 56 N HA -0.009 4.731 4.740 0.001 0.000 0.226 56 N C 0.066 175.543 175.510 -0.054 0.000 1.305 56 N CA -0.087 52.937 53.050 -0.044 0.000 0.890 56 N CB 0.550 39.037 38.487 0.001 0.000 1.118 56 N HN 0.170 nan 8.380 nan 0.000 0.511 57 E N 0.291 120.435 120.200 -0.094 0.000 2.481 57 E HA 0.028 4.379 4.350 0.001 0.000 0.198 57 E C 0.935 177.425 176.600 -0.184 0.000 1.027 57 E CA 0.576 56.950 56.400 -0.042 0.000 0.900 57 E CB 0.526 30.285 29.700 0.098 0.000 0.993 57 E HN 0.487 nan 8.360 nan 0.000 0.482 58 T N -3.102 111.198 114.554 -0.424 0.000 3.057 58 T HA 0.149 4.499 4.350 0.001 0.000 0.254 58 T C 1.698 176.245 174.700 -0.254 0.000 1.094 58 T CA 0.649 62.383 62.100 -0.609 0.000 1.088 58 T CB 0.387 68.811 68.868 -0.742 0.000 0.934 58 T HN 0.193 nan 8.240 nan 0.000 0.497 59 G N 1.273 109.984 108.800 -0.149 0.000 2.184 59 G HA2 -0.210 3.750 3.960 0.001 0.000 0.264 59 G HA3 -0.210 3.750 3.960 0.001 0.000 0.264 59 G C -0.057 174.799 174.900 -0.074 0.000 0.975 59 G CA 0.401 45.455 45.100 -0.076 0.000 0.642 59 G HN 0.654 nan 8.290 nan 0.000 0.536 60 L N -0.340 120.819 121.223 -0.107 0.000 2.379 60 L HA 0.434 4.774 4.340 0.001 0.000 0.269 60 L C 1.832 178.664 176.870 -0.063 0.000 1.084 60 L CA -0.882 53.911 54.840 -0.079 0.000 0.802 60 L CB 0.943 42.944 42.059 -0.097 0.000 1.175 60 L HN -0.021 nan 8.230 nan 0.000 0.448 61 K N 0.333 120.708 120.400 -0.042 0.000 2.057 61 K HA -0.105 4.215 4.320 0.001 0.000 0.206 61 K C 0.073 176.651 176.600 -0.036 0.000 1.050 61 K CA 1.233 57.500 56.287 -0.033 0.000 0.935 61 K CB 0.074 32.562 32.500 -0.022 0.000 0.715 61 K HN 0.482 nan 8.250 nan 0.000 0.439 62 D N -0.402 119.974 120.400 -0.039 0.000 2.513 62 D HA 0.114 4.755 4.640 0.001 0.000 0.295 62 D C -1.934 174.335 176.300 -0.051 0.000 1.202 62 D CA -2.133 51.844 54.000 -0.039 0.000 0.849 62 D CB 1.036 41.819 40.800 -0.029 0.000 1.116 62 D HN -0.120 nan 8.370 nan 0.000 0.502 63 P HA -0.180 nan 4.420 nan 0.000 0.215 63 P C 1.316 178.573 177.300 -0.072 0.000 1.153 63 P CA 0.893 63.938 63.100 -0.091 0.000 0.853 63 P CB 0.652 32.273 31.700 -0.131 0.000 0.788 64 E N -0.182 119.983 120.200 -0.058 0.000 2.077 64 E HA -0.153 4.198 4.350 0.001 0.000 0.193 64 E C 2.291 178.861 176.600 -0.050 0.000 0.989 64 E CA 1.227 57.599 56.400 -0.047 0.000 0.800 64 E CB -0.276 29.403 29.700 -0.035 0.000 0.746 64 E HN 0.095 nan 8.360 nan 0.000 0.452 65 S N -0.637 115.035 115.700 -0.048 0.000 2.368 65 S HA -0.112 4.358 4.470 0.001 0.000 0.224 65 S C 1.983 176.544 174.600 -0.065 0.000 1.029 65 S CA 1.154 59.324 58.200 -0.051 0.000 0.988 65 S CB -0.111 63.066 63.200 -0.039 0.000 0.838 65 S HN 0.210 nan 8.310 nan 0.000 0.462 66 V N 2.131 122.012 119.914 -0.056 0.000 2.343 66 V HA -0.106 4.014 4.120 0.001 0.000 0.247 66 V C 2.423 178.475 176.094 -0.070 0.000 1.051 66 V CA 1.710 63.979 62.300 -0.052 0.000 1.036 66 V CB -0.766 31.038 31.823 -0.032 0.000 0.654 66 V HN 0.501 nan 8.190 nan 0.000 0.451 67 L N 0.415 121.602 121.223 -0.061 0.000 2.046 67 L HA -0.171 4.170 4.340 0.001 0.000 0.208 67 L C 2.349 179.168 176.870 -0.086 0.000 1.077 67 L CA 1.960 56.769 54.840 -0.052 0.000 0.747 67 L CB -0.804 41.231 42.059 -0.040 0.000 0.896 67 L HN 0.224 nan 8.230 nan 0.000 0.432 68 K N -0.475 119.867 120.400 -0.097 0.000 2.097 68 K HA -0.157 4.164 4.320 0.001 0.000 0.206 68 K C 1.952 178.424 176.600 -0.214 0.000 1.049 68 K CA 1.749 57.965 56.287 -0.119 0.000 0.933 68 K CB -0.332 32.112 32.500 -0.093 0.000 0.717 68 K HN 0.563 nan 8.250 nan 0.000 0.442 69 N N 0.718 119.248 118.700 -0.283 0.000 2.106 69 N HA -0.115 4.626 4.740 0.001 0.000 0.188 69 N C 1.827 176.816 175.510 -0.870 0.000 1.029 69 N CA 0.765 53.463 53.050 -0.587 0.000 0.848 69 N CB -0.063 38.111 38.487 -0.521 0.000 1.007 69 N HN 0.072 nan 8.380 nan 0.000 0.423 70 L N 0.766 121.736 121.223 -0.422 0.000 2.079 70 L HA -0.186 4.154 4.340 0.001 0.000 0.210 70 L C 2.380 179.163 176.870 -0.145 0.000 1.081 70 L CA 1.129 55.873 54.840 -0.160 0.000 0.752 70 L CB -0.371 41.740 42.059 0.086 0.000 0.896 70 L HN 0.276 nan 8.230 nan 0.000 0.433 71 M N -0.569 118.944 119.600 -0.145 0.000 2.099 71 M HA -0.204 4.277 4.480 0.001 0.000 0.262 71 M C 1.805 178.026 176.300 -0.132 0.000 1.067 71 M CA 1.613 56.860 55.300 -0.090 0.000 1.124 71 M CB -0.464 32.094 32.600 -0.069 0.000 1.353 71 M HN 0.155 nan 8.290 nan 0.000 0.410 72 D N -0.309 119.962 120.400 -0.214 0.000 2.178 72 D HA -0.150 4.490 4.640 0.001 0.000 0.201 72 D C 1.734 177.960 176.300 -0.123 0.000 0.980 72 D CA 1.353 55.250 54.000 -0.172 0.000 0.842 72 D CB -0.291 40.389 40.800 -0.200 0.000 0.948 72 D HN 0.370 nan 8.370 nan 0.000 0.472 73 Y N 0.009 120.133 120.300 -0.293 0.000 2.509 73 Y HA 0.172 4.722 4.550 0.001 0.000 0.293 73 Y C 2.082 177.607 175.900 -0.625 0.000 1.133 73 Y CA 0.564 58.328 58.100 -0.560 0.000 1.283 73 Y CB -0.433 37.424 38.460 -1.005 0.000 1.001 73 Y HN 0.065 nan 8.280 nan 0.000 0.555 74 G N -1.565 107.113 108.800 -0.204 0.000 2.131 74 G HA2 -0.262 3.698 3.960 0.001 0.000 0.223 74 G HA3 -0.262 3.698 3.960 0.001 0.000 0.223 74 G C 0.505 175.508 174.900 0.171 0.000 0.990 74 G CA 0.194 45.267 45.100 -0.046 0.000 0.671 74 G HN 0.253 nan 8.290 nan 0.000 0.521 75 F N 0.576 120.579 119.950 0.088 0.000 2.746 75 F HA 0.702 5.229 4.527 0.000 0.000 0.297 75 F C 1.398 177.230 175.800 0.052 0.000 1.113 75 F CA -0.162 57.883 58.000 0.075 0.000 1.367 75 F CB 0.272 39.339 39.000 0.111 0.000 1.111 75 F HN 0.646 nan 8.300 nan 0.000 0.590 76 A N 0.209 123.150 122.820 0.202 0.000 2.606 76 A HA 0.778 5.098 4.320 0.001 0.000 0.293 76 A C -1.616 176.008 177.584 0.067 0.000 1.082 76 A CA -0.634 51.475 52.037 0.121 0.000 0.685 76 A CB 1.610 20.674 19.000 0.108 0.000 1.284 76 A HN 0.056 nan 8.150 nan 0.000 0.408 77 L N -1.882 119.372 121.223 0.051 0.000 2.403 77 L HA 0.886 5.226 4.340 0.001 0.000 0.253 77 L C -0.455 176.431 176.870 0.026 0.000 1.045 77 L CA -0.667 54.191 54.840 0.031 0.000 0.845 77 L CB 1.528 43.606 42.059 0.031 0.000 1.447 77 L HN 0.795 nan 8.230 nan 0.000 0.411 78 E N -0.099 120.112 120.200 0.018 0.000 2.175 78 E HA 0.436 4.786 4.350 0.001 0.000 0.278 78 E C -1.486 175.125 176.600 0.020 0.000 0.969 78 E CA -0.521 55.890 56.400 0.018 0.000 0.796 78 E CB 1.194 30.901 29.700 0.013 0.000 1.104 78 E HN 0.695 nan 8.360 nan 0.000 0.395 79 D N 3.729 124.143 120.400 0.023 0.000 2.649 79 D HA 0.207 4.847 4.640 0.001 0.000 0.249 79 D C -1.047 175.268 176.300 0.024 0.000 1.112 79 D CA -0.586 53.427 54.000 0.022 0.000 0.850 79 D CB 1.600 42.414 40.800 0.023 0.000 1.399 79 D HN 0.348 nan 8.370 nan 0.000 0.503 80 K N 2.229 122.642 120.400 0.021 0.000 2.310 80 K HA 0.302 4.622 4.320 0.001 0.000 0.290 80 K C 0.131 176.744 176.600 0.022 0.000 1.077 80 K CA -0.105 56.196 56.287 0.022 0.000 0.922 80 K CB 1.543 34.054 32.500 0.017 0.000 1.057 80 K HN 0.356 nan 8.250 nan 0.000 0.479 81 E N 1.280 121.496 120.200 0.027 0.000 2.404 81 E HA 0.261 4.611 4.350 0.001 0.000 0.264 81 E C 0.638 177.254 176.600 0.026 0.000 0.946 81 E CA -0.917 55.498 56.400 0.026 0.000 0.806 81 E CB 1.200 30.917 29.700 0.029 0.000 1.334 81 E HN 0.322 nan 8.360 nan 0.000 0.429 82 R N 0.365 120.879 120.500 0.024 0.000 2.179 82 R HA -0.197 4.143 4.340 0.001 0.000 0.238 82 R C 1.643 177.958 176.300 0.025 0.000 1.119 82 R CA 1.469 57.582 56.100 0.022 0.000 0.915 82 R CB -1.025 29.288 30.300 0.021 0.000 0.870 82 R HN 0.529 nan 8.270 nan 0.000 0.432 83 L N 1.096 122.340 121.223 0.035 0.000 2.798 83 L HA 0.031 4.371 4.340 0.001 0.000 0.254 83 L C 1.076 177.978 176.870 0.053 0.000 1.176 83 L CA 0.419 55.285 54.840 0.043 0.000 0.991 83 L CB -0.828 41.268 42.059 0.061 0.000 1.225 83 L HN 0.585 nan 8.230 nan 0.000 0.420 84 G N 0.281 109.106 108.800 0.043 0.000 2.445 84 G HA2 -0.226 3.735 3.960 0.001 0.000 0.212 84 G HA3 -0.226 3.735 3.960 0.001 0.000 0.212 84 G C -0.579 174.353 174.900 0.055 0.000 1.217 84 G CA -0.706 44.422 45.100 0.047 0.000 1.002 84 G HN 0.200 nan 8.290 nan 0.000 0.574 85 E N 1.297 121.537 120.200 0.066 0.000 2.167 85 E HA 0.616 4.967 4.350 0.001 0.000 0.284 85 E C 0.101 176.740 176.600 0.064 0.000 1.016 85 E CA -0.050 56.385 56.400 0.058 0.000 0.817 85 E CB 0.686 30.417 29.700 0.052 0.000 1.080 85 E HN 0.491 nan 8.360 nan 0.000 0.397 86 K N 3.495 123.922 120.400 0.045 0.000 2.267 86 K HA 0.494 4.814 4.320 0.001 0.000 0.246 86 K C -0.582 176.034 176.600 0.026 0.000 0.954 86 K CA -1.025 55.283 56.287 0.035 0.000 0.824 86 K CB 1.630 34.150 32.500 0.034 0.000 1.167 86 K HN 0.383 nan 8.250 nan 0.000 0.431 87 I N 2.611 123.193 120.570 0.020 0.000 2.377 87 I HA 0.349 4.520 4.170 0.001 0.000 0.293 87 I C -0.395 175.739 176.117 0.029 0.000 0.987 87 I CA -0.810 60.505 61.300 0.024 0.000 1.185 87 I CB 1.436 39.449 38.000 0.023 0.000 1.341 87 I HN 0.278 nan 8.210 nan 0.000 0.455 88 V N 6.549 126.484 119.914 0.036 0.000 2.638 88 V HA 0.428 4.548 4.120 0.001 0.000 0.306 88 V C 0.131 176.256 176.094 0.053 0.000 1.052 88 V CA -0.798 61.525 62.300 0.039 0.000 0.885 88 V CB 2.462 34.305 31.823 0.033 0.000 0.999 88 V HN 0.454 nan 8.190 nan 0.000 0.424 89 L N 3.592 124.848 121.223 0.054 0.000 2.439 89 L HA 0.379 4.719 4.340 0.001 0.000 0.269 89 L C 1.108 178.019 176.870 0.067 0.000 1.179 89 L CA 0.016 54.898 54.840 0.070 0.000 0.828 89 L CB 1.220 43.311 42.059 0.053 0.000 1.106 89 L HN 0.903 nan 8.230 nan 0.000 0.467 90 T N -1.547 113.062 114.554 0.093 0.000 2.816 90 T HA 0.133 4.483 4.350 0.001 0.000 0.282 90 T C 1.164 175.906 174.700 0.071 0.000 0.993 90 T CA -0.656 61.495 62.100 0.085 0.000 0.994 90 T CB 1.291 70.230 68.868 0.118 0.000 1.025 90 T HN 0.545 nan 8.240 nan 0.000 0.529 91 S N 0.483 116.218 115.700 0.058 0.000 2.400 91 S HA -0.106 4.364 4.470 0.001 0.000 0.232 91 S C 1.901 176.539 174.600 0.063 0.000 1.025 91 S CA 1.408 59.638 58.200 0.050 0.000 0.993 91 S CB -0.490 62.729 63.200 0.032 0.000 0.808 91 S HN 0.802 nan 8.310 nan 0.000 0.478 92 E N 0.979 121.222 120.200 0.072 0.000 2.107 92 E HA 0.049 4.399 4.350 0.001 0.000 0.191 92 E C 2.274 178.853 176.600 -0.034 0.000 0.982 92 E CA 0.890 57.334 56.400 0.074 0.000 0.809 92 E CB -0.785 29.006 29.700 0.150 0.000 0.756 92 E HN 0.485 nan 8.360 nan 0.000 0.459 93 G N 0.783 109.578 108.800 -0.008 0.000 2.422 93 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 93 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 93 G C 1.333 176.134 174.900 -0.165 0.000 1.146 93 G CA 0.648 45.622 45.100 -0.210 0.000 0.769 93 G HN 0.233 nan 8.290 nan 0.000 0.547 94 E N -0.482 119.697 120.200 -0.035 0.000 2.072 94 E HA -0.095 4.256 4.350 0.001 0.000 0.191 94 E C 2.040 178.625 176.600 -0.025 0.000 0.985 94 E CA 0.690 57.078 56.400 -0.019 0.000 0.801 94 E CB -0.217 29.495 29.700 0.020 0.000 0.750 94 E HN 0.465 nan 8.360 nan 0.000 0.452 95 F N 1.327 121.197 119.950 -0.134 0.000 2.069 95 F HA -0.236 4.291 4.527 0.000 0.000 0.298 95 F C 2.138 177.837 175.800 -0.168 0.000 1.113 95 F CA 1.210 59.135 58.000 -0.125 0.000 1.214 95 F CB -0.364 38.565 39.000 -0.119 0.000 0.978 95 F HN -0.215 nan 8.300 nan 0.000 0.474 96 V N 0.649 120.396 119.914 -0.279 0.000 2.343 96 V HA -0.304 3.817 4.120 0.001 0.000 0.247 96 V C 2.749 178.679 176.094 -0.274 0.000 1.051 96 V CA 1.752 63.789 62.300 -0.438 0.000 1.036 96 V CB -1.552 29.778 31.823 -0.822 0.000 0.654 96 V HN 0.527 nan 8.190 nan 0.000 0.451 97 A N -0.867 121.815 122.820 -0.231 0.000 1.877 97 A HA -0.249 4.071 4.320 0.001 0.000 0.216 97 A C 2.186 179.696 177.584 -0.123 0.000 1.186 97 A CA 1.661 53.621 52.037 -0.128 0.000 0.620 97 A CB -0.461 18.488 19.000 -0.086 0.000 0.822 97 A HN 0.515 nan 8.150 nan 0.000 0.443 98 Q N -0.570 119.132 119.800 -0.164 0.000 2.119 98 Q HA -0.071 4.269 4.340 0.001 0.000 0.201 98 Q C 2.434 178.322 176.000 -0.187 0.000 0.972 98 Q CA 1.531 57.241 55.803 -0.155 0.000 0.847 98 Q CB -0.795 27.854 28.738 -0.148 0.000 0.903 98 Q HN 0.657 nan 8.270 nan 0.000 0.433 99 A N 0.855 123.497 122.820 -0.297 0.000 1.908 99 A HA -0.163 4.158 4.320 0.001 0.000 0.218 99 A C 2.178 179.697 177.584 -0.108 0.000 1.181 99 A CA 1.218 53.109 52.037 -0.243 0.000 0.627 99 A CB -0.660 18.155 19.000 -0.308 0.000 0.818 99 A HN 0.317 nan 8.150 nan 0.000 0.445 100 I N -1.075 119.457 120.570 -0.064 0.000 2.252 100 I HA -0.247 3.924 4.170 0.001 0.000 0.245 100 I C 2.781 178.874 176.117 -0.039 0.000 1.102 100 I CA 1.243 62.525 61.300 -0.029 0.000 1.385 100 I CB -0.332 37.674 38.000 0.009 0.000 1.064 100 I HN 0.294 nan 8.210 nan 0.000 0.414 101 R N 0.142 120.613 120.500 -0.048 0.000 2.083 101 R HA -0.143 4.197 4.340 0.001 0.000 0.237 101 R C 2.294 178.568 176.300 -0.042 0.000 1.137 101 R CA 1.387 57.464 56.100 -0.039 0.000 0.951 101 R CB -0.585 29.689 30.300 -0.043 0.000 0.851 101 R HN 0.208 nan 8.270 nan 0.000 0.434 102 V N 1.052 120.932 119.914 -0.057 0.000 2.358 102 V HA -0.245 3.875 4.120 0.001 0.000 0.246 102 V C 2.541 178.608 176.094 -0.044 0.000 1.047 102 V CA 1.746 64.016 62.300 -0.051 0.000 1.035 102 V CB -0.595 31.191 31.823 -0.062 0.000 0.658 102 V HN 0.336 nan 8.190 nan 0.000 0.452 103 R N 0.145 120.615 120.500 -0.050 0.000 2.083 103 R HA -0.218 4.122 4.340 0.001 0.000 0.237 103 R C 2.019 178.298 176.300 -0.034 0.000 1.137 103 R CA 2.311 58.384 56.100 -0.045 0.000 0.951 103 R CB -0.444 29.823 30.300 -0.055 0.000 0.851 103 R HN 0.495 nan 8.270 nan 0.000 0.434 104 D N 0.167 120.549 120.400 -0.030 0.000 2.117 104 D HA -0.185 4.455 4.640 0.001 0.000 0.197 104 D C 1.725 178.014 176.300 -0.019 0.000 0.987 104 D CA 1.231 55.218 54.000 -0.021 0.000 0.829 104 D CB -0.237 40.554 40.800 -0.015 0.000 0.961 104 D HN 0.461 nan 8.370 nan 0.000 0.460 105 E N 0.735 120.922 120.200 -0.022 0.000 2.077 105 E HA -0.184 4.166 4.350 0.001 0.000 0.193 105 E C 1.691 178.280 176.600 -0.019 0.000 0.989 105 E CA 0.871 57.259 56.400 -0.019 0.000 0.800 105 E CB 0.128 29.815 29.700 -0.022 0.000 0.746 105 E HN 0.306 nan 8.360 nan 0.000 0.452 106 E N 0.231 120.418 120.200 -0.022 0.000 2.110 106 E HA -0.194 4.156 4.350 0.001 0.000 0.193 106 E C 2.151 178.740 176.600 -0.018 0.000 0.988 106 E CA 0.767 57.155 56.400 -0.020 0.000 0.804 106 E CB -0.071 29.615 29.700 -0.022 0.000 0.745 106 E HN 0.213 nan 8.360 nan 0.000 0.458 107 L N 1.376 122.588 121.223 -0.018 0.000 2.093 107 L HA -0.146 4.194 4.340 0.001 0.000 0.208 107 L C 2.082 178.944 176.870 -0.013 0.000 1.085 107 L CA 1.640 56.471 54.840 -0.016 0.000 0.755 107 L CB -0.163 41.886 42.059 -0.017 0.000 0.904 107 L HN -0.079 nan 8.230 nan 0.000 0.435 108 R N -1.013 119.480 120.500 -0.012 0.000 2.096 108 R HA -0.162 4.178 4.340 0.001 0.000 0.235 108 R C 2.167 178.461 176.300 -0.010 0.000 1.127 108 R CA 1.581 57.675 56.100 -0.010 0.000 0.968 108 R CB -0.618 29.676 30.300 -0.010 0.000 0.861 108 R HN 0.329 nan 8.270 nan 0.000 0.440 109 L N 1.556 122.773 121.223 -0.011 0.000 2.027 109 L HA -0.140 4.200 4.340 0.001 0.000 0.206 109 L C 2.339 179.203 176.870 -0.009 0.000 1.074 109 L CA 1.786 56.620 54.840 -0.010 0.000 0.745 109 L CB -0.404 41.648 42.059 -0.011 0.000 0.898 109 L HN -0.019 nan 8.230 nan 0.000 0.433 110 K N -0.001 120.392 120.400 -0.010 0.000 2.009 110 K HA -0.270 4.051 4.320 0.001 0.000 0.210 110 K C 1.965 178.560 176.600 -0.008 0.000 1.049 110 K CA 2.006 58.287 56.287 -0.010 0.000 0.929 110 K CB -0.297 32.197 32.500 -0.011 0.000 0.714 110 K HN 0.666 nan 8.250 nan 0.000 0.440 111 E N -0.252 119.943 120.200 -0.008 0.000 2.265 111 E HA -0.195 4.155 4.350 0.001 0.000 0.196 111 E C 1.669 178.265 176.600 -0.006 0.000 0.996 111 E CA 0.947 57.343 56.400 -0.007 0.000 0.832 111 E CB -0.020 29.676 29.700 -0.007 0.000 0.756 111 E HN 0.271 nan 8.360 nan 0.000 0.491 112 M N 0.607 120.204 119.600 -0.006 0.000 2.501 112 M HA 0.104 4.585 4.480 0.001 0.000 0.261 112 M C 2.054 178.351 176.300 -0.005 0.000 1.129 112 M CA 0.855 56.152 55.300 -0.006 0.000 1.126 112 M CB -0.148 32.448 32.600 -0.006 0.000 1.359 112 M HN 0.119 nan 8.290 nan 0.000 0.471 113 K N 1.002 121.398 120.400 -0.006 0.000 2.044 113 K HA -0.065 4.256 4.320 0.001 0.000 0.204 113 K C 1.018 177.615 176.600 -0.005 0.000 1.049 113 K CA 0.495 56.778 56.287 -0.006 0.000 0.945 113 K CB 0.221 32.718 32.500 -0.006 0.000 0.724 113 K HN 0.474 nan 8.250 nan 0.000 0.440 114 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 114 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481