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 3kik_1_B DATA FIRST_RESID 4 DATA SEQUENCE DTAQLKSQIQ QYLVESGNYE LISNELKARL LQEGWVDKVK DLTKSEMNIN DATA SEQUENCE ESTNFTQILS TVEPKALEMV SDSTRETVLK QIREFLEEIV DT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.303 176.300 0.004 0.000 2.045 4 D CA 0.000 54.002 54.000 0.003 0.000 0.868 4 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 T N -0.599 113.958 114.554 0.004 0.000 2.803 5 T HA -0.012 4.338 4.350 0.000 0.000 0.269 5 T C 1.957 176.663 174.700 0.010 0.000 1.052 5 T CA 1.745 63.849 62.100 0.005 0.000 1.136 5 T CB -0.546 68.325 68.868 0.005 0.000 0.864 5 T HN 0.310 nan 8.240 nan 0.000 0.467 6 A N 1.214 124.040 122.820 0.011 0.000 1.897 6 A HA -0.004 4.316 4.320 0.000 0.000 0.215 6 A C 2.411 180.006 177.584 0.019 0.000 1.181 6 A CA 1.362 53.409 52.037 0.016 0.000 0.620 6 A CB -0.829 18.180 19.000 0.015 0.000 0.821 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 Q N -0.847 118.962 119.800 0.016 0.000 2.226 7 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 7 Q C 1.879 177.892 176.000 0.021 0.000 0.975 7 Q CA 1.354 57.168 55.803 0.018 0.000 0.866 7 Q CB -0.185 28.561 28.738 0.013 0.000 0.915 7 Q HN 0.572 nan 8.270 nan 0.000 0.440 8 L N 0.752 121.984 121.223 0.016 0.000 2.141 8 L HA -0.154 4.186 4.340 0.000 0.000 0.209 8 L C 1.758 178.645 176.870 0.029 0.000 1.094 8 L CA 1.745 56.593 54.840 0.013 0.000 0.763 8 L CB -0.095 41.967 42.059 0.004 0.000 0.908 8 L HN 0.018 nan 8.230 nan 0.000 0.437 9 K N -1.158 119.263 120.400 0.035 0.000 2.062 9 K HA -0.023 4.297 4.320 0.000 0.000 0.205 9 K C 2.060 178.700 176.600 0.066 0.000 1.051 9 K CA 1.409 57.726 56.287 0.051 0.000 0.941 9 K CB -0.202 32.324 32.500 0.043 0.000 0.719 9 K HN 0.249 nan 8.250 nan 0.000 0.440 10 S N 1.277 117.010 115.700 0.055 0.000 2.406 10 S HA -0.087 4.383 4.470 0.000 0.000 0.228 10 S C 1.878 176.522 174.600 0.074 0.000 1.020 10 S CA 0.891 59.127 58.200 0.060 0.000 0.965 10 S CB -0.045 63.181 63.200 0.043 0.000 0.798 10 S HN 0.267 nan 8.310 nan 0.000 0.488 11 Q N 0.559 120.399 119.800 0.067 0.000 2.119 11 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 11 Q C 2.128 178.204 176.000 0.127 0.000 0.972 11 Q CA 0.955 56.805 55.803 0.079 0.000 0.847 11 Q CB -0.326 28.438 28.738 0.044 0.000 0.903 11 Q HN 0.545 nan 8.270 nan 0.000 0.433 12 I N 0.637 121.281 120.570 0.123 0.000 2.315 12 I HA -0.266 3.904 4.170 0.000 0.000 0.248 12 I C 2.305 178.603 176.117 0.301 0.000 1.117 12 I CA 1.072 62.488 61.300 0.194 0.000 1.404 12 I CB -0.073 38.019 38.000 0.154 0.000 1.071 12 I HN 0.204 nan 8.210 nan 0.000 0.419 13 Q N -0.046 119.880 119.800 0.209 0.000 2.187 13 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 13 Q C 2.195 178.294 176.000 0.164 0.000 0.957 13 Q CA 0.973 56.892 55.803 0.194 0.000 0.857 13 Q CB 0.043 28.865 28.738 0.140 0.000 0.929 13 Q HN 0.550 nan 8.270 nan 0.000 0.453 14 Q N -0.584 119.305 119.800 0.147 0.000 2.079 14 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 14 Q C 1.628 177.719 176.000 0.152 0.000 0.974 14 Q CA 1.222 57.090 55.803 0.109 0.000 0.840 14 Q CB -0.077 28.716 28.738 0.092 0.000 0.898 14 Q HN 0.417 nan 8.270 nan 0.000 0.430 15 Y N 0.790 121.161 120.300 0.119 0.000 2.352 15 Y HA -0.196 4.354 4.550 0.000 0.000 0.292 15 Y C 1.935 177.993 175.900 0.264 0.000 1.136 15 Y CA 0.645 58.840 58.100 0.158 0.000 1.227 15 Y CB 0.079 38.623 38.460 0.141 0.000 0.991 15 Y HN 0.099 nan 8.280 nan 0.000 0.545 16 L N -0.627 120.854 121.223 0.430 0.000 2.046 16 L HA -0.148 4.192 4.340 0.000 0.000 0.208 16 L C 2.128 179.022 176.870 0.042 0.000 1.077 16 L CA 1.688 56.664 54.840 0.228 0.000 0.747 16 L CB -0.859 41.281 42.059 0.136 0.000 0.896 16 L HN 0.134 nan 8.230 nan 0.000 0.432 17 V N -0.467 119.468 119.914 0.033 0.000 2.323 17 V HA -0.233 3.887 4.120 0.000 0.000 0.244 17 V C 2.470 178.517 176.094 -0.079 0.000 1.041 17 V CA 1.863 64.127 62.300 -0.060 0.000 1.025 17 V CB -0.716 31.025 31.823 -0.136 0.000 0.656 17 V HN 0.462 nan 8.190 nan 0.000 0.451 18 E N 0.151 120.295 120.200 -0.093 0.000 2.097 18 E HA -0.247 4.103 4.350 0.000 0.000 0.196 18 E C 2.366 178.858 176.600 -0.181 0.000 1.000 18 E CA 1.680 57.999 56.400 -0.135 0.000 0.804 18 E CB -0.239 29.366 29.700 -0.159 0.000 0.740 18 E HN 0.525 nan 8.360 nan 0.000 0.454 19 S N -1.187 114.362 115.700 -0.251 0.000 2.453 19 S HA -0.019 4.452 4.470 0.000 0.000 0.231 19 S C 1.505 176.058 174.600 -0.079 0.000 1.005 19 S CA 1.073 59.144 58.200 -0.215 0.000 0.949 19 S CB -0.094 63.004 63.200 -0.169 0.000 0.774 19 S HN 0.486 nan 8.310 nan 0.000 0.510 20 G N 0.815 109.577 108.800 -0.063 0.000 2.162 20 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 20 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 20 G C 0.546 175.427 174.900 -0.031 0.000 0.976 20 G CA 0.613 45.695 45.100 -0.030 0.000 0.655 20 G HN 0.620 nan 8.290 nan 0.000 0.533 21 N N -1.183 117.469 118.700 -0.079 0.000 2.446 21 N HA 0.089 4.829 4.740 0.000 0.000 0.179 21 N C 1.678 177.046 175.510 -0.236 0.000 1.054 21 N CA 0.660 53.602 53.050 -0.179 0.000 0.905 21 N CB -0.149 38.139 38.487 -0.332 0.000 0.973 21 N HN 0.581 nan 8.380 nan 0.000 0.448 22 Y N 2.451 122.587 120.300 -0.275 0.000 2.128 22 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 22 Y C 2.398 178.211 175.900 -0.145 0.000 1.154 22 Y CA 1.881 59.852 58.100 -0.215 0.000 1.149 22 Y CB -0.033 38.341 38.460 -0.144 0.000 0.976 22 Y HN 0.181 nan 8.280 nan 0.000 0.505 23 E N -0.176 120.114 120.200 0.150 0.000 2.152 23 E HA -0.165 4.185 4.350 0.000 0.000 0.192 23 E C 1.978 178.551 176.600 -0.045 0.000 0.983 23 E CA 1.346 57.799 56.400 0.088 0.000 0.818 23 E CB -0.602 29.156 29.700 0.096 0.000 0.758 23 E HN 0.562 nan 8.360 nan 0.000 0.467 24 L N 0.553 121.734 121.223 -0.070 0.000 2.156 24 L HA -0.068 4.272 4.340 0.000 0.000 0.208 24 L C 2.495 179.292 176.870 -0.121 0.000 1.095 24 L CA 0.837 55.630 54.840 -0.078 0.000 0.770 24 L CB -0.261 41.761 42.059 -0.062 0.000 0.914 24 L HN 0.209 nan 8.230 nan 0.000 0.439 25 I N -1.326 119.127 120.570 -0.196 0.000 2.333 25 I HA -0.224 3.946 4.170 0.000 0.000 0.246 25 I C 2.785 178.754 176.117 -0.246 0.000 1.106 25 I CA 0.948 62.111 61.300 -0.227 0.000 1.411 25 I CB -0.231 37.584 38.000 -0.308 0.000 1.082 25 I HN 0.118 nan 8.210 nan 0.000 0.420 26 S N 1.040 116.544 115.700 -0.327 0.000 2.368 26 S HA -0.153 4.317 4.470 0.000 0.000 0.224 26 S C 1.899 176.408 174.600 -0.151 0.000 1.029 26 S CA 1.614 59.637 58.200 -0.294 0.000 0.988 26 S CB -0.265 62.717 63.200 -0.364 0.000 0.838 26 S HN 0.379 nan 8.310 nan 0.000 0.462 27 N N 1.286 119.922 118.700 -0.107 0.000 2.188 27 N HA -0.072 4.668 4.740 0.000 0.000 0.184 27 N C 1.709 177.181 175.510 -0.064 0.000 1.018 27 N CA 1.240 54.254 53.050 -0.060 0.000 0.858 27 N CB -0.491 37.974 38.487 -0.038 0.000 0.989 27 N HN 0.675 nan 8.380 nan 0.000 0.426 28 E N 0.022 120.174 120.200 -0.080 0.000 2.152 28 E HA -0.077 4.273 4.350 0.000 0.000 0.192 28 E C 1.777 178.324 176.600 -0.089 0.000 0.983 28 E CA 0.309 56.666 56.400 -0.072 0.000 0.818 28 E CB 0.003 29.660 29.700 -0.071 0.000 0.758 28 E HN 0.081 nan 8.360 nan 0.000 0.467 29 L N 1.269 122.419 121.223 -0.121 0.000 2.056 29 L HA -0.102 4.238 4.340 0.000 0.000 0.207 29 L C 1.828 178.612 176.870 -0.144 0.000 1.078 29 L CA 1.828 56.576 54.840 -0.153 0.000 0.749 29 L CB -0.194 41.751 42.059 -0.190 0.000 0.901 29 L HN -0.033 nan 8.230 nan 0.000 0.433 30 K N -0.794 119.545 120.400 -0.101 0.000 2.103 30 K HA -0.008 4.312 4.320 0.000 0.000 0.204 30 K C 2.057 178.644 176.600 -0.022 0.000 1.052 30 K CA 1.113 57.369 56.287 -0.052 0.000 0.945 30 K CB -0.302 32.187 32.500 -0.019 0.000 0.722 30 K HN 0.418 nan 8.250 nan 0.000 0.443 31 A N 1.617 124.419 122.820 -0.030 0.000 1.930 31 A HA -0.113 4.208 4.320 0.000 0.000 0.217 31 A C 2.015 179.591 177.584 -0.014 0.000 1.175 31 A CA 1.059 53.087 52.037 -0.014 0.000 0.627 31 A CB -0.186 18.803 19.000 -0.018 0.000 0.815 31 A HN 0.104 nan 8.150 nan 0.000 0.443 32 R N -0.505 119.972 120.500 -0.038 0.000 2.090 32 R HA 0.074 4.414 4.340 0.000 0.000 0.228 32 R C 2.017 178.300 176.300 -0.028 0.000 1.110 32 R CA 0.936 57.013 56.100 -0.039 0.000 0.973 32 R CB -0.696 29.564 30.300 -0.067 0.000 0.869 32 R HN 0.541 nan 8.270 nan 0.000 0.440 33 L N 0.574 121.766 121.223 -0.052 0.000 2.072 33 L HA -0.153 4.187 4.340 0.000 0.000 0.205 33 L C 2.448 179.404 176.870 0.143 0.000 1.079 33 L CA 0.550 55.388 54.840 -0.003 0.000 0.752 33 L CB -0.459 41.511 42.059 -0.148 0.000 0.906 33 L HN 0.100 nan 8.230 nan 0.000 0.436 34 L N 0.562 121.847 121.223 0.103 0.000 2.012 34 L HA -0.265 4.075 4.340 0.000 0.000 0.210 34 L C 2.684 179.602 176.870 0.079 0.000 1.073 34 L CA 2.138 57.041 54.840 0.104 0.000 0.748 34 L CB -0.677 41.423 42.059 0.067 0.000 0.891 34 L HN 0.432 nan 8.230 nan 0.000 0.431 35 Q N -0.380 119.452 119.800 0.053 0.000 2.224 35 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 35 Q C 1.757 177.786 176.000 0.048 0.000 0.970 35 Q CA 1.614 57.441 55.803 0.040 0.000 0.865 35 Q CB -0.694 28.057 28.738 0.022 0.000 0.922 35 Q HN 0.813 nan 8.270 nan 0.000 0.445 36 E N 0.443 120.682 120.200 0.065 0.000 2.435 36 E HA 0.082 4.432 4.350 0.000 0.000 0.195 36 E C 0.923 177.582 176.600 0.098 0.000 1.029 36 E CA 0.493 56.937 56.400 0.073 0.000 0.865 36 E CB 0.085 29.829 29.700 0.074 0.000 0.833 36 E HN 0.470 nan 8.360 nan 0.000 0.510 37 G N 0.828 109.697 108.800 0.114 0.000 2.141 37 G HA2 -0.299 3.661 3.960 0.000 0.000 0.231 37 G HA3 -0.299 3.661 3.960 0.000 0.000 0.231 37 G C 0.197 175.174 174.900 0.128 0.000 0.984 37 G CA 0.116 45.274 45.100 0.095 0.000 0.660 37 G HN 0.466 nan 8.290 nan 0.000 0.525 38 W N 0.565 121.864 121.300 -0.002 0.000 2.379 38 W HA 0.048 4.708 4.660 0.000 0.000 0.307 38 W C 2.123 178.642 176.519 -0.000 0.000 1.200 38 W CA 2.688 60.031 57.345 -0.002 0.000 1.297 38 W CB -0.313 29.145 29.460 -0.004 0.000 1.140 38 W HN 0.199 nan 8.180 nan 0.000 0.507 39 V N 0.734 120.761 119.914 0.187 0.000 2.407 39 V HA -0.314 3.806 4.120 0.000 0.000 0.248 39 V C 1.883 177.886 176.094 -0.152 0.000 1.055 39 V CA 2.407 64.687 62.300 -0.034 0.000 1.049 39 V CB -1.103 30.808 31.823 0.147 0.000 0.662 39 V HN 0.142 nan 8.190 nan 0.000 0.455 40 D N 0.064 120.421 120.400 -0.071 0.000 2.144 40 D HA -0.143 4.497 4.640 0.000 0.000 0.200 40 D C 2.230 178.452 176.300 -0.130 0.000 0.978 40 D CA 1.192 55.147 54.000 -0.075 0.000 0.833 40 D CB -0.071 40.712 40.800 -0.028 0.000 0.961 40 D HN 0.372 nan 8.370 nan 0.000 0.470 41 K N -0.457 119.837 120.400 -0.176 0.000 2.148 41 K HA -0.039 4.281 4.320 0.000 0.000 0.204 41 K C 2.031 178.451 176.600 -0.300 0.000 1.050 41 K CA 0.674 56.837 56.287 -0.206 0.000 0.942 41 K CB 0.134 32.513 32.500 -0.200 0.000 0.724 41 K HN 0.063 nan 8.250 nan 0.000 0.446 42 V N 1.607 121.230 119.914 -0.484 0.000 2.548 42 V HA -0.186 3.934 4.120 0.000 0.000 0.249 42 V C 1.910 177.839 176.094 -0.276 0.000 1.055 42 V CA 1.543 63.540 62.300 -0.504 0.000 1.065 42 V CB -0.300 31.009 31.823 -0.858 0.000 0.681 42 V HN 0.250 nan 8.190 nan 0.000 0.462 43 K N -0.168 120.106 120.400 -0.210 0.000 2.062 43 K HA -0.137 4.183 4.320 0.000 0.000 0.205 43 K C 1.919 178.462 176.600 -0.096 0.000 1.051 43 K CA 1.543 57.758 56.287 -0.119 0.000 0.941 43 K CB -0.211 32.240 32.500 -0.083 0.000 0.719 43 K HN 0.386 nan 8.250 nan 0.000 0.440 44 D N 0.966 121.305 120.400 -0.101 0.000 2.117 44 D HA -0.141 4.499 4.640 0.000 0.000 0.198 44 D C 1.825 178.077 176.300 -0.080 0.000 0.982 44 D CA 0.702 54.656 54.000 -0.077 0.000 0.828 44 D CB -0.201 40.556 40.800 -0.071 0.000 0.967 44 D HN 0.014 nan 8.370 nan 0.000 0.464 45 L N 0.954 122.112 121.223 -0.109 0.000 2.012 45 L HA -0.165 4.175 4.340 0.000 0.000 0.210 45 L C 2.037 178.856 176.870 -0.085 0.000 1.073 45 L CA 1.915 56.694 54.840 -0.101 0.000 0.748 45 L CB -1.157 40.820 42.059 -0.137 0.000 0.891 45 L HN -0.064 nan 8.230 nan 0.000 0.431 46 T N -0.153 114.346 114.554 -0.091 0.000 2.708 46 T HA -0.192 4.158 4.350 0.000 0.000 0.266 46 T C 1.850 176.520 174.700 -0.049 0.000 1.037 46 T CA 1.831 63.889 62.100 -0.070 0.000 1.146 46 T CB -0.220 68.611 68.868 -0.062 0.000 0.865 46 T HN 0.378 nan 8.240 nan 0.000 0.435 47 K N 1.023 121.396 120.400 -0.044 0.000 2.044 47 K HA -0.137 4.183 4.320 0.000 0.000 0.210 47 K C 2.749 179.330 176.600 -0.031 0.000 1.049 47 K CA 1.578 57.846 56.287 -0.031 0.000 0.927 47 K CB -0.386 32.096 32.500 -0.030 0.000 0.713 47 K HN 0.208 nan 8.250 nan 0.000 0.443 48 S N 0.807 116.484 115.700 -0.038 0.000 2.368 48 S HA -0.149 4.321 4.470 0.000 0.000 0.225 48 S C 1.790 176.371 174.600 -0.033 0.000 1.030 48 S CA 1.218 59.397 58.200 -0.034 0.000 0.999 48 S CB -0.080 63.097 63.200 -0.039 0.000 0.844 48 S HN 0.208 nan 8.310 nan 0.000 0.459 49 E N 0.759 120.935 120.200 -0.040 0.000 2.208 49 E HA -0.013 4.337 4.350 0.000 0.000 0.193 49 E C 2.044 178.624 176.600 -0.033 0.000 0.988 49 E CA 0.683 57.059 56.400 -0.039 0.000 0.828 49 E CB -0.324 29.345 29.700 -0.051 0.000 0.763 49 E HN 0.625 nan 8.360 nan 0.000 0.478 50 M N 0.682 120.265 119.600 -0.030 0.000 2.132 50 M HA -0.122 4.358 4.480 0.000 0.000 0.263 50 M C 1.707 177.998 176.300 -0.016 0.000 1.065 50 M CA 1.013 56.301 55.300 -0.020 0.000 1.122 50 M CB -0.254 32.338 32.600 -0.014 0.000 1.365 50 M HN -0.004 nan 8.290 nan 0.000 0.411 51 N N 0.748 119.438 118.700 -0.016 0.000 2.270 51 N HA -0.010 4.730 4.740 0.000 0.000 0.181 51 N C 1.652 177.154 175.510 -0.014 0.000 1.016 51 N CA 1.160 54.202 53.050 -0.013 0.000 0.870 51 N CB -0.219 38.259 38.487 -0.014 0.000 0.979 51 N HN 0.387 nan 8.380 nan 0.000 0.431 52 I N 0.591 121.151 120.570 -0.017 0.000 2.454 52 I HA -0.165 4.005 4.170 0.000 0.000 0.254 52 I C 0.050 176.158 176.117 -0.015 0.000 1.156 52 I CA 0.691 61.981 61.300 -0.017 0.000 1.433 52 I CB -0.054 37.934 38.000 -0.020 0.000 1.082 52 I HN 0.053 nan 8.210 nan 0.000 0.432 53 N N 0.317 119.007 118.700 -0.016 0.000 2.443 53 N HA 0.084 4.824 4.740 0.000 0.000 0.293 53 N C 0.792 176.297 175.510 -0.009 0.000 1.159 53 N CA -0.293 52.748 53.050 -0.014 0.000 0.904 53 N CB 1.110 39.586 38.487 -0.018 0.000 1.214 53 N HN 0.151 nan 8.380 nan 0.000 0.513 54 E N -0.832 119.364 120.200 -0.007 0.000 2.102 54 E HA -0.013 4.337 4.350 0.000 0.000 0.190 54 E C 0.135 176.734 176.600 -0.001 0.000 0.971 54 E CA 0.217 56.615 56.400 -0.003 0.000 0.821 54 E CB -0.067 29.632 29.700 -0.002 0.000 0.777 54 E HN 0.309 nan 8.360 nan 0.000 0.460 55 S N 1.487 117.185 115.700 -0.002 0.000 2.515 55 S HA 0.002 4.473 4.470 0.000 0.000 0.285 55 S C 0.878 175.481 174.600 0.005 0.000 1.265 55 S CA 0.309 58.510 58.200 0.002 0.000 1.079 55 S CB 0.710 63.910 63.200 -0.000 0.000 0.877 55 S HN 0.403 nan 8.310 nan 0.000 0.493 56 T N 2.057 116.619 114.554 0.013 0.000 3.163 56 T HA 0.234 4.585 4.350 0.000 0.000 0.252 56 T C 0.343 175.066 174.700 0.039 0.000 1.056 56 T CA -0.510 61.602 62.100 0.020 0.000 0.947 56 T CB -0.349 68.531 68.868 0.020 0.000 1.016 56 T HN 0.448 nan 8.240 nan 0.000 0.554 57 N N 1.046 119.770 118.700 0.041 0.000 2.524 57 N HA 0.344 5.084 4.740 0.000 0.000 0.283 57 N C 0.287 175.855 175.510 0.096 0.000 1.142 57 N CA -0.915 52.180 53.050 0.075 0.000 0.984 57 N CB 1.050 39.574 38.487 0.061 0.000 1.155 57 N HN 0.155 nan 8.380 nan 0.000 0.467 58 F N 1.911 121.861 119.950 0.000 0.000 2.113 58 F HA -0.160 4.367 4.527 0.000 0.000 0.297 58 F C 1.920 177.722 175.800 0.003 0.000 1.103 58 F CA 1.515 59.516 58.000 0.001 0.000 1.248 58 F CB -0.304 38.697 39.000 0.003 0.000 0.999 58 F HN 0.392 nan 8.300 nan 0.000 0.475 59 T N 0.083 114.677 114.554 0.066 0.000 2.833 59 T HA -0.187 4.163 4.350 0.000 0.000 0.269 59 T C 1.650 176.276 174.700 -0.124 0.000 1.054 59 T CA 1.573 63.642 62.100 -0.052 0.000 1.135 59 T CB -0.202 68.723 68.868 0.095 0.000 0.869 59 T HN 0.268 nan 8.240 nan 0.000 0.466 60 Q N 0.393 120.147 119.800 -0.076 0.000 2.020 60 Q HA 0.122 4.462 4.340 0.000 0.000 0.198 60 Q C 2.322 178.256 176.000 -0.110 0.000 0.974 60 Q CA 0.845 56.607 55.803 -0.069 0.000 0.829 60 Q CB -0.375 28.345 28.738 -0.030 0.000 0.894 60 Q HN 0.329 nan 8.270 nan 0.000 0.433 61 I N 0.386 120.877 120.570 -0.132 0.000 2.335 61 I HA -0.200 3.970 4.170 0.000 0.000 0.251 61 I C 2.008 178.002 176.117 -0.206 0.000 1.129 61 I CA 0.969 62.184 61.300 -0.141 0.000 1.402 61 I CB -0.968 36.962 38.000 -0.117 0.000 1.069 61 I HN 0.263 nan 8.210 nan 0.000 0.424 62 L N 0.920 121.932 121.223 -0.352 0.000 2.291 62 L HA -0.120 4.220 4.340 0.000 0.000 0.214 62 L C 2.633 179.385 176.870 -0.196 0.000 1.120 62 L CA 1.682 56.300 54.840 -0.370 0.000 0.799 62 L CB -0.560 41.095 42.059 -0.673 0.000 0.925 62 L HN 0.306 nan 8.230 nan 0.000 0.446 63 S N -2.057 113.553 115.700 -0.151 0.000 2.406 63 S HA -0.162 4.308 4.470 0.000 0.000 0.228 63 S C 1.885 176.447 174.600 -0.063 0.000 1.020 63 S CA 1.262 59.411 58.200 -0.086 0.000 0.965 63 S CB -1.204 61.958 63.200 -0.064 0.000 0.798 63 S HN 0.650 nan 8.310 nan 0.000 0.488 64 T N -0.880 113.633 114.554 -0.070 0.000 3.035 64 T HA 0.225 4.575 4.350 0.000 0.000 0.259 64 T C 1.746 176.415 174.700 -0.052 0.000 1.078 64 T CA 0.628 62.697 62.100 -0.051 0.000 1.132 64 T CB -0.540 68.299 68.868 -0.048 0.000 0.900 64 T HN 0.203 nan 8.240 nan 0.000 0.480 65 V N 1.745 121.616 119.914 -0.072 0.000 2.323 65 V HA -0.064 4.056 4.120 0.000 0.000 0.244 65 V C 2.801 178.869 176.094 -0.043 0.000 1.041 65 V CA 1.974 64.232 62.300 -0.070 0.000 1.025 65 V CB -0.552 31.214 31.823 -0.096 0.000 0.656 65 V HN 0.575 nan 8.190 nan 0.000 0.451 66 E N 0.330 120.508 120.200 -0.037 0.000 2.058 66 E HA -0.234 4.116 4.350 0.000 0.000 0.194 66 E C -0.159 176.461 176.600 0.032 0.000 0.997 66 E CA 1.885 58.290 56.400 0.008 0.000 0.801 66 E CB -0.874 28.826 29.700 -0.000 0.000 0.746 66 E HN 0.472 nan 8.360 nan 0.000 0.450 67 P HA -0.181 nan 4.420 nan 0.000 0.215 67 P C 0.787 178.108 177.300 0.035 0.000 1.157 67 P CA 1.772 64.885 63.100 0.022 0.000 0.874 67 P CB -0.048 31.656 31.700 0.007 0.000 0.790 68 K N -0.672 119.739 120.400 0.020 0.000 2.148 68 K HA -0.011 4.309 4.320 0.000 0.000 0.204 68 K C 2.162 178.794 176.600 0.055 0.000 1.050 68 K CA 1.325 57.625 56.287 0.021 0.000 0.942 68 K CB -0.560 31.933 32.500 -0.011 0.000 0.724 68 K HN 0.043 nan 8.250 nan 0.000 0.446 69 A N 1.368 124.229 122.820 0.069 0.000 1.930 69 A HA -0.084 4.236 4.320 0.000 0.000 0.217 69 A C 2.069 179.883 177.584 0.383 0.000 1.175 69 A CA 1.082 53.219 52.037 0.167 0.000 0.627 69 A CB -0.503 18.579 19.000 0.138 0.000 0.815 69 A HN 0.138 nan 8.150 nan 0.000 0.443 70 L N -0.847 120.514 121.223 0.231 0.000 2.141 70 L HA -0.114 4.227 4.340 0.000 0.000 0.209 70 L C 2.603 179.553 176.870 0.132 0.000 1.094 70 L CA 0.992 55.933 54.840 0.167 0.000 0.763 70 L CB -0.459 41.654 42.059 0.092 0.000 0.908 70 L HN 0.359 nan 8.230 nan 0.000 0.437 71 E N 0.014 120.285 120.200 0.117 0.000 2.106 71 E HA -0.230 4.121 4.350 0.000 0.000 0.192 71 E C 2.131 178.805 176.600 0.123 0.000 0.984 71 E CA 1.174 57.627 56.400 0.089 0.000 0.806 71 E CB -0.044 29.693 29.700 0.061 0.000 0.750 71 E HN 0.431 nan 8.360 nan 0.000 0.458 72 M N 0.624 120.341 119.600 0.195 0.000 2.374 72 M HA -0.067 4.413 4.480 0.000 0.000 0.264 72 M C 0.337 176.835 176.300 0.330 0.000 1.067 72 M CA 0.312 55.750 55.300 0.230 0.000 1.103 72 M CB 0.322 33.034 32.600 0.186 0.000 1.402 72 M HN -0.256 nan 8.290 nan 0.000 0.444 73 V N 1.668 121.768 119.914 0.310 0.000 2.644 73 V HA -0.112 4.008 4.120 0.000 0.000 0.305 73 V C 0.710 176.831 176.094 0.044 0.000 1.053 73 V CA 0.124 62.452 62.300 0.046 0.000 1.186 73 V CB 0.390 32.121 31.823 -0.153 0.000 0.895 73 V HN 0.425 nan 8.190 nan 0.000 0.490 74 S N 3.218 118.932 115.700 0.022 0.000 2.566 74 S HA -0.016 4.454 4.470 0.000 0.000 0.280 74 S C 1.017 175.613 174.600 -0.007 0.000 1.343 74 S CA -0.319 57.895 58.200 0.022 0.000 1.036 74 S CB 0.535 63.745 63.200 0.017 0.000 0.866 74 S HN 0.791 nan 8.310 nan 0.000 0.526 75 D N 2.157 122.559 120.400 0.003 0.000 2.097 75 D HA -0.088 4.552 4.640 0.000 0.000 0.197 75 D C 2.290 178.581 176.300 -0.015 0.000 0.984 75 D CA 1.957 55.954 54.000 -0.005 0.000 0.826 75 D CB -0.763 40.038 40.800 0.003 0.000 0.973 75 D HN 0.687 nan 8.370 nan 0.000 0.460 76 S N -0.301 115.392 115.700 -0.011 0.000 2.368 76 S HA -0.156 4.314 4.470 0.000 0.000 0.225 76 S C 2.086 176.669 174.600 -0.029 0.000 1.030 76 S CA 1.603 59.793 58.200 -0.016 0.000 0.999 76 S CB -0.904 62.291 63.200 -0.009 0.000 0.844 76 S HN 0.128 nan 8.310 nan 0.000 0.459 77 T N 2.129 116.659 114.554 -0.040 0.000 2.708 77 T HA -0.061 4.289 4.350 0.000 0.000 0.266 77 T C 1.906 176.558 174.700 -0.080 0.000 1.037 77 T CA 1.540 63.599 62.100 -0.067 0.000 1.146 77 T CB -0.349 68.461 68.868 -0.097 0.000 0.865 77 T HN 0.520 nan 8.240 nan 0.000 0.435 78 R N 0.768 121.222 120.500 -0.077 0.000 2.105 78 R HA -0.115 4.225 4.340 0.000 0.000 0.239 78 R C 2.190 178.459 176.300 -0.052 0.000 1.135 78 R CA 1.317 57.373 56.100 -0.075 0.000 0.967 78 R CB -0.007 30.257 30.300 -0.059 0.000 0.861 78 R HN 0.256 nan 8.270 nan 0.000 0.442 79 E N -0.213 119.964 120.200 -0.038 0.000 2.076 79 E HA -0.096 4.254 4.350 0.000 0.000 0.190 79 E C 2.037 178.621 176.600 -0.026 0.000 0.979 79 E CA 1.856 58.240 56.400 -0.026 0.000 0.807 79 E CB -0.367 29.323 29.700 -0.018 0.000 0.761 79 E HN 0.540 nan 8.360 nan 0.000 0.454 80 T N -0.618 113.917 114.554 -0.031 0.000 2.833 80 T HA -0.075 4.275 4.350 0.000 0.000 0.269 80 T C 2.130 176.810 174.700 -0.034 0.000 1.054 80 T CA 1.162 63.245 62.100 -0.028 0.000 1.135 80 T CB -0.461 68.389 68.868 -0.031 0.000 0.869 80 T HN -0.054 nan 8.240 nan 0.000 0.466 81 V N 1.033 120.917 119.914 -0.049 0.000 2.649 81 V HA 0.132 4.252 4.120 0.000 0.000 0.248 81 V C 2.590 178.658 176.094 -0.042 0.000 1.054 81 V CA 0.744 63.008 62.300 -0.060 0.000 1.073 81 V CB -0.637 31.131 31.823 -0.093 0.000 0.699 81 V HN 0.384 nan 8.190 nan 0.000 0.463 82 L N 0.110 121.313 121.223 -0.034 0.000 2.083 82 L HA -0.187 4.153 4.340 0.000 0.000 0.209 82 L C 2.564 179.436 176.870 0.003 0.000 1.083 82 L CA 1.764 56.595 54.840 -0.015 0.000 0.752 82 L CB -0.506 41.544 42.059 -0.015 0.000 0.899 82 L HN 0.293 nan 8.230 nan 0.000 0.433 83 K N -0.007 120.392 120.400 -0.002 0.000 2.097 83 K HA -0.265 4.055 4.320 0.000 0.000 0.206 83 K C 2.184 178.797 176.600 0.021 0.000 1.049 83 K CA 1.538 57.829 56.287 0.007 0.000 0.933 83 K CB -0.032 32.468 32.500 0.000 0.000 0.717 83 K HN 0.280 nan 8.250 nan 0.000 0.442 84 Q N 0.339 120.146 119.800 0.013 0.000 2.119 84 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 84 Q C 1.928 177.971 176.000 0.072 0.000 0.972 84 Q CA 1.081 56.899 55.803 0.026 0.000 0.847 84 Q CB 0.122 28.854 28.738 -0.010 0.000 0.903 84 Q HN 0.330 nan 8.270 nan 0.000 0.433 85 I N 0.471 121.078 120.570 0.062 0.000 2.252 85 I HA -0.241 3.929 4.170 0.000 0.000 0.245 85 I C 2.547 178.771 176.117 0.178 0.000 1.102 85 I CA 1.241 62.621 61.300 0.134 0.000 1.385 85 I CB -0.938 37.109 38.000 0.078 0.000 1.064 85 I HN 0.330 nan 8.210 nan 0.000 0.414 86 R N 1.311 121.865 120.500 0.091 0.000 2.096 86 R HA -0.184 4.156 4.340 0.000 0.000 0.235 86 R C 2.060 178.391 176.300 0.052 0.000 1.127 86 R CA 1.538 57.672 56.100 0.056 0.000 0.968 86 R CB 0.010 30.326 30.300 0.027 0.000 0.861 86 R HN 0.409 nan 8.270 nan 0.000 0.440 87 E N -0.525 119.718 120.200 0.073 0.000 2.150 87 E HA -0.191 4.159 4.350 0.000 0.000 0.193 87 E C 1.590 178.252 176.600 0.104 0.000 0.985 87 E CA 1.060 57.500 56.400 0.067 0.000 0.814 87 E CB -0.161 29.578 29.700 0.065 0.000 0.752 87 E HN 0.349 nan 8.360 nan 0.000 0.466 88 F N 1.160 121.122 119.950 0.020 0.000 2.259 88 F HA -0.049 4.478 4.527 0.000 0.000 0.298 88 F C 1.634 177.463 175.800 0.048 0.000 1.088 88 F CA 0.977 59.005 58.000 0.046 0.000 1.358 88 F CB -0.005 39.027 39.000 0.052 0.000 1.040 88 F HN -0.106 nan 8.300 nan 0.000 0.505 89 L N 0.105 121.190 121.223 -0.230 0.000 2.109 89 L HA -0.123 4.218 4.340 0.000 0.000 0.207 89 L C 2.313 179.031 176.870 -0.253 0.000 1.086 89 L CA 1.384 56.021 54.840 -0.338 0.000 0.760 89 L CB -0.775 41.210 42.059 -0.123 0.000 0.910 89 L HN 0.112 nan 8.230 nan 0.000 0.437 90 E N 0.049 120.170 120.200 -0.133 0.000 2.153 90 E HA -0.231 4.119 4.350 0.000 0.000 0.194 90 E C 2.013 178.549 176.600 -0.106 0.000 0.988 90 E CA 0.849 57.192 56.400 -0.095 0.000 0.811 90 E CB 0.027 29.702 29.700 -0.042 0.000 0.746 90 E HN 0.447 nan 8.360 nan 0.000 0.466 91 E N 0.359 120.488 120.200 -0.119 0.000 2.204 91 E HA -0.143 4.207 4.350 0.000 0.000 0.194 91 E C 1.970 178.496 176.600 -0.124 0.000 0.989 91 E CA 0.530 56.886 56.400 -0.073 0.000 0.824 91 E CB 0.043 29.751 29.700 0.013 0.000 0.756 91 E HN 0.336 nan 8.360 nan 0.000 0.477 92 I N 0.530 120.926 120.570 -0.290 0.000 2.493 92 I HA -0.159 4.011 4.170 0.000 0.000 0.254 92 I C 1.208 177.189 176.117 -0.226 0.000 1.160 92 I CA 0.669 61.743 61.300 -0.375 0.000 1.445 92 I CB 0.180 37.812 38.000 -0.612 0.000 1.086 92 I HN -0.105 nan 8.210 nan 0.000 0.433 93 V N 2.206 122.019 119.914 -0.169 0.000 3.023 93 V HA 0.023 4.143 4.120 0.000 0.000 0.384 93 V C 1.079 177.132 176.094 -0.069 0.000 1.289 93 V CA 0.078 62.313 62.300 -0.109 0.000 1.383 93 V CB -0.688 31.077 31.823 -0.097 0.000 1.388 93 V HN 0.401 nan 8.190 nan 0.000 0.551 94 D N 0.373 120.740 120.400 -0.054 0.000 2.144 94 D HA -0.074 4.566 4.640 0.000 0.000 0.207 94 D C 1.100 177.390 176.300 -0.016 0.000 0.970 94 D CA 1.359 55.343 54.000 -0.025 0.000 0.853 94 D CB -0.634 40.163 40.800 -0.005 0.000 1.007 94 D HN 0.523 nan 8.370 nan 0.000 0.469 95 T N 0.000 114.546 114.554 -0.013 0.000 3.816 95 T HA 0.000 4.350 4.350 0.000 0.000 0.228 95 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 95 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658