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 3fwc_1_O DATA FIRST_RESID 6 DATA SEQUENCE AQLKSQIQQY LVESGNYELI SNELKARLLQ EGWVDKVKDL TKSEMNINES DATA SEQUENCE TNFTQILSTV EPKALEMVSD STRETVLKQI REFLEEIVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.594 177.584 0.017 0.000 1.274 6 A CA 0.000 52.046 52.037 0.015 0.000 0.836 6 A CB 0.000 19.008 19.000 0.013 0.000 0.831 7 Q N 1.113 120.921 119.800 0.013 0.000 2.029 7 Q HA -0.249 4.091 4.340 -0.000 0.000 0.209 7 Q C 1.586 177.596 176.000 0.017 0.000 0.999 7 Q CA 2.180 57.992 55.803 0.014 0.000 0.857 7 Q CB -0.474 28.270 28.738 0.010 0.000 0.926 7 Q HN 1.059 nan 8.270 nan 0.000 0.415 8 L N 0.766 121.995 121.223 0.011 0.000 2.046 8 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 8 L C 2.033 178.915 176.870 0.019 0.000 1.077 8 L CA 1.889 56.734 54.840 0.009 0.000 0.747 8 L CB -0.496 41.561 42.059 -0.004 0.000 0.896 8 L HN 0.187 nan 8.230 nan 0.000 0.432 9 K N -0.848 119.566 120.400 0.023 0.000 2.009 9 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 9 K C 2.096 178.728 176.600 0.053 0.000 1.049 9 K CA 1.818 58.128 56.287 0.037 0.000 0.929 9 K CB -0.378 32.144 32.500 0.035 0.000 0.714 9 K HN 0.320 nan 8.250 nan 0.000 0.440 10 S N 1.457 117.184 115.700 0.045 0.000 2.374 10 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 10 S C 1.953 176.590 174.600 0.063 0.000 1.037 10 S CA 1.478 59.708 58.200 0.050 0.000 1.024 10 S CB -0.264 62.959 63.200 0.037 0.000 0.861 10 S HN 0.339 nan 8.310 nan 0.000 0.456 11 Q N 0.386 120.219 119.800 0.056 0.000 2.061 11 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 11 Q C 2.063 178.127 176.000 0.107 0.000 0.984 11 Q CA 1.173 57.017 55.803 0.069 0.000 0.846 11 Q CB -0.335 28.429 28.738 0.045 0.000 0.902 11 Q HN 0.445 nan 8.270 nan 0.000 0.421 12 I N 0.912 121.537 120.570 0.092 0.000 2.286 12 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 12 I C 2.442 178.698 176.117 0.231 0.000 1.115 12 I CA 1.401 62.778 61.300 0.129 0.000 1.392 12 I CB -1.118 36.930 38.000 0.080 0.000 1.065 12 I HN 0.408 nan 8.210 nan 0.000 0.418 13 Q N 0.937 120.839 119.800 0.171 0.000 2.020 13 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 13 Q C 2.282 178.379 176.000 0.162 0.000 0.982 13 Q CA 1.874 57.777 55.803 0.167 0.000 0.838 13 Q CB -0.068 28.736 28.738 0.110 0.000 0.899 13 Q HN 0.538 nan 8.270 nan 0.000 0.423 14 Q N -0.682 119.198 119.800 0.133 0.000 2.096 14 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 14 Q C 1.906 177.991 176.000 0.142 0.000 0.982 14 Q CA 1.824 57.687 55.803 0.100 0.000 0.850 14 Q CB -0.316 28.469 28.738 0.078 0.000 0.901 14 Q HN 0.542 nan 8.270 nan 0.000 0.422 15 Y N 0.350 120.712 120.300 0.102 0.000 2.145 15 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 15 Y C 2.029 178.039 175.900 0.183 0.000 1.145 15 Y CA 1.389 59.574 58.100 0.140 0.000 1.148 15 Y CB -0.251 38.309 38.460 0.166 0.000 0.981 15 Y HN 0.297 nan 8.280 nan 0.000 0.507 16 L N -0.196 121.348 121.223 0.535 0.000 2.013 16 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 16 L C 2.173 179.074 176.870 0.052 0.000 1.073 16 L CA 1.970 56.950 54.840 0.232 0.000 0.753 16 L CB -1.142 41.001 42.059 0.139 0.000 0.890 16 L HN 0.215 nan 8.230 nan 0.000 0.432 17 V N 0.309 120.260 119.914 0.062 0.000 2.283 17 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 17 V C 2.653 178.710 176.094 -0.062 0.000 1.039 17 V CA 1.698 63.985 62.300 -0.022 0.000 1.016 17 V CB -0.776 30.978 31.823 -0.114 0.000 0.650 17 V HN 0.747 nan 8.190 nan 0.000 0.449 18 E N 0.446 120.599 120.200 -0.078 0.000 2.160 18 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 18 E C 1.987 178.492 176.600 -0.159 0.000 0.991 18 E CA 1.942 58.275 56.400 -0.111 0.000 0.810 18 E CB -0.710 28.925 29.700 -0.108 0.000 0.742 18 E HN 0.434 nan 8.360 nan 0.000 0.466 19 S N -1.003 114.556 115.700 -0.236 0.000 2.631 19 S HA 0.282 4.752 4.470 -0.000 0.000 0.217 19 S C 1.472 176.004 174.600 -0.112 0.000 0.958 19 S CA 0.611 58.661 58.200 -0.249 0.000 0.920 19 S CB -0.806 62.120 63.200 -0.457 0.000 0.776 19 S HN 0.715 nan 8.310 nan 0.000 0.517 20 G N 1.386 110.141 108.800 -0.075 0.000 2.220 20 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.269 20 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.269 20 G C 0.775 175.659 174.900 -0.027 0.000 0.977 20 G CA 0.789 45.871 45.100 -0.030 0.000 0.634 20 G HN 0.606 nan 8.290 nan 0.000 0.539 21 N N -0.879 117.778 118.700 -0.072 0.000 2.132 21 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 21 N C 1.770 177.185 175.510 -0.158 0.000 1.015 21 N CA 1.891 54.846 53.050 -0.158 0.000 0.864 21 N CB -0.287 37.978 38.487 -0.370 0.000 1.006 21 N HN 0.684 nan 8.380 nan 0.000 0.430 22 Y N 1.616 121.793 120.300 -0.204 0.000 2.097 22 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 22 Y C 2.529 178.364 175.900 -0.109 0.000 1.152 22 Y CA 1.973 59.981 58.100 -0.154 0.000 1.136 22 Y CB -0.235 38.161 38.460 -0.107 0.000 0.975 22 Y HN 0.072 nan 8.280 nan 0.000 0.498 23 E N 0.641 120.956 120.200 0.191 0.000 2.070 23 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 23 E C 1.939 178.524 176.600 -0.024 0.000 1.004 23 E CA 2.187 58.648 56.400 0.101 0.000 0.805 23 E CB -0.806 28.936 29.700 0.070 0.000 0.744 23 E HN 0.634 nan 8.360 nan 0.000 0.451 24 L N 0.061 121.254 121.223 -0.051 0.000 1.989 24 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 24 L C 2.493 179.295 176.870 -0.112 0.000 1.071 24 L CA 1.221 56.019 54.840 -0.070 0.000 0.749 24 L CB -0.611 41.409 42.059 -0.064 0.000 0.890 24 L HN 0.260 nan 8.230 nan 0.000 0.431 25 I N -0.847 119.617 120.570 -0.176 0.000 2.394 25 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 25 I C 2.774 178.745 176.117 -0.243 0.000 1.136 25 I CA 1.319 62.492 61.300 -0.212 0.000 1.425 25 I CB -1.324 36.513 38.000 -0.271 0.000 1.079 25 I HN 0.256 nan 8.210 nan 0.000 0.425 26 S N 1.530 117.050 115.700 -0.301 0.000 2.345 26 S HA -0.196 4.274 4.470 -0.000 0.000 0.219 26 S C 1.948 176.467 174.600 -0.135 0.000 1.031 26 S CA 1.759 59.793 58.200 -0.278 0.000 0.984 26 S CB -0.340 62.689 63.200 -0.284 0.000 0.874 26 S HN 0.507 nan 8.310 nan 0.000 0.451 27 N N 1.375 120.024 118.700 -0.084 0.000 2.025 27 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 27 N C 1.621 177.094 175.510 -0.062 0.000 1.044 27 N CA 2.429 55.449 53.050 -0.049 0.000 0.851 27 N CB -0.750 37.719 38.487 -0.029 0.000 1.036 27 N HN 0.590 nan 8.380 nan 0.000 0.422 28 E N -0.630 119.526 120.200 -0.074 0.000 2.130 28 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 28 E C 1.889 178.435 176.600 -0.090 0.000 0.998 28 E CA 1.137 57.494 56.400 -0.071 0.000 0.806 28 E CB -0.253 29.404 29.700 -0.071 0.000 0.738 28 E HN 0.360 nan 8.360 nan 0.000 0.459 29 L N 1.696 122.846 121.223 -0.122 0.000 2.056 29 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 29 L C 2.170 178.949 176.870 -0.152 0.000 1.078 29 L CA 1.853 56.597 54.840 -0.159 0.000 0.749 29 L CB -0.405 41.536 42.059 -0.197 0.000 0.901 29 L HN -0.086 nan 8.230 nan 0.000 0.433 30 K N -0.165 120.172 120.400 -0.105 0.000 1.987 30 K HA -0.251 4.069 4.320 -0.000 0.000 0.216 30 K C 1.997 178.581 176.600 -0.027 0.000 1.051 30 K CA 1.846 58.103 56.287 -0.050 0.000 0.942 30 K CB -0.533 31.958 32.500 -0.015 0.000 0.722 30 K HN 0.436 nan 8.250 nan 0.000 0.444 31 A N 1.650 124.453 122.820 -0.027 0.000 1.894 31 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 31 A C 2.245 179.821 177.584 -0.012 0.000 1.237 31 A CA 2.433 54.462 52.037 -0.013 0.000 0.660 31 A CB -0.849 18.139 19.000 -0.021 0.000 0.835 31 A HN 0.496 nan 8.150 nan 0.000 0.461 32 R N -0.845 119.630 120.500 -0.041 0.000 2.082 32 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 32 R C 2.271 178.557 176.300 -0.024 0.000 1.136 32 R CA 1.700 57.775 56.100 -0.042 0.000 0.935 32 R CB -0.631 29.623 30.300 -0.076 0.000 0.842 32 R HN 0.564 nan 8.270 nan 0.000 0.430 33 L N 0.520 121.701 121.223 -0.069 0.000 2.013 33 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 33 L C 2.517 179.509 176.870 0.202 0.000 1.073 33 L CA 0.956 55.797 54.840 0.003 0.000 0.753 33 L CB -0.598 41.313 42.059 -0.246 0.000 0.890 33 L HN 0.234 nan 8.230 nan 0.000 0.432 34 L N -0.147 121.167 121.223 0.152 0.000 2.013 34 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 34 L C 2.570 179.501 176.870 0.101 0.000 1.073 34 L CA 1.878 56.801 54.840 0.139 0.000 0.753 34 L CB -0.574 41.537 42.059 0.087 0.000 0.890 34 L HN 0.277 nan 8.230 nan 0.000 0.432 35 Q N -0.504 119.338 119.800 0.069 0.000 2.079 35 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 35 Q C 1.723 177.759 176.000 0.060 0.000 0.974 35 Q CA 1.791 57.624 55.803 0.050 0.000 0.840 35 Q CB -0.213 28.542 28.738 0.029 0.000 0.898 35 Q HN 0.654 nan 8.270 nan 0.000 0.430 36 E N -0.287 119.960 120.200 0.078 0.000 2.505 36 E HA 0.020 4.370 4.350 -0.000 0.000 0.197 36 E C 0.846 177.515 176.600 0.114 0.000 1.111 36 E CA 0.305 56.757 56.400 0.087 0.000 0.887 36 E CB -0.033 29.724 29.700 0.094 0.000 0.913 36 E HN 0.520 nan 8.360 nan 0.000 0.517 37 G N 0.845 109.712 108.800 0.111 0.000 2.189 37 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 37 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 37 G C 0.635 175.608 174.900 0.121 0.000 0.975 37 G CA 0.387 45.541 45.100 0.090 0.000 0.644 37 G HN 0.556 nan 8.290 nan 0.000 0.537 38 W N 0.696 121.997 121.300 0.001 0.000 2.305 38 W HA -0.087 4.573 4.660 0.000 0.000 0.308 38 W C 2.251 178.772 176.519 0.004 0.000 1.226 38 W CA 2.843 60.190 57.345 0.003 0.000 1.253 38 W CB -0.424 29.037 29.460 0.002 0.000 1.146 38 W HN 0.211 nan 8.180 nan 0.000 0.507 39 V N 0.849 120.907 119.914 0.240 0.000 2.407 39 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 39 V C 1.774 177.808 176.094 -0.101 0.000 1.055 39 V CA 2.414 64.748 62.300 0.057 0.000 1.049 39 V CB -0.892 31.024 31.823 0.154 0.000 0.662 39 V HN 0.079 nan 8.190 nan 0.000 0.455 40 D N -0.252 120.116 120.400 -0.053 0.000 2.137 40 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 40 D C 2.276 178.505 176.300 -0.119 0.000 0.970 40 D CA 0.949 54.909 54.000 -0.067 0.000 0.837 40 D CB -0.168 40.617 40.800 -0.025 0.000 0.981 40 D HN 0.392 nan 8.370 nan 0.000 0.475 41 K N 0.110 120.421 120.400 -0.148 0.000 2.057 41 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 41 K C 1.953 178.390 176.600 -0.272 0.000 1.049 41 K CA 0.793 56.976 56.287 -0.174 0.000 0.931 41 K CB -0.016 32.392 32.500 -0.155 0.000 0.714 41 K HN 0.023 nan 8.250 nan 0.000 0.440 42 V N 1.364 120.991 119.914 -0.478 0.000 2.649 42 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 42 V C 2.203 178.097 176.094 -0.334 0.000 1.054 42 V CA 1.236 63.202 62.300 -0.557 0.000 1.073 42 V CB -0.199 30.921 31.823 -1.173 0.000 0.699 42 V HN 0.264 nan 8.190 nan 0.000 0.463 43 K N 0.648 120.889 120.400 -0.265 0.000 2.103 43 K HA -0.221 4.099 4.320 -0.000 0.000 0.204 43 K C 1.865 178.398 176.600 -0.111 0.000 1.052 43 K CA 1.812 58.009 56.287 -0.150 0.000 0.945 43 K CB -0.164 32.274 32.500 -0.103 0.000 0.722 43 K HN 0.486 nan 8.250 nan 0.000 0.443 44 D N 0.355 120.686 120.400 -0.115 0.000 2.097 44 D HA -0.134 4.505 4.640 -0.000 0.000 0.197 44 D C 1.860 178.113 176.300 -0.078 0.000 0.984 44 D CA 1.204 55.155 54.000 -0.081 0.000 0.826 44 D CB 0.024 40.779 40.800 -0.074 0.000 0.973 44 D HN 0.232 nan 8.370 nan 0.000 0.460 45 L N -0.328 120.832 121.223 -0.105 0.000 2.156 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 45 L C 2.427 179.257 176.870 -0.067 0.000 1.095 45 L CA 1.204 55.993 54.840 -0.085 0.000 0.770 45 L CB -0.419 41.576 42.059 -0.106 0.000 0.914 45 L HN 0.107 nan 8.230 nan 0.000 0.439 46 T N -1.031 113.474 114.554 -0.082 0.000 2.896 46 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 46 T C 1.921 176.605 174.700 -0.026 0.000 1.050 46 T CA 0.875 62.949 62.100 -0.043 0.000 1.140 46 T CB 0.055 68.896 68.868 -0.046 0.000 0.877 46 T HN 0.170 nan 8.240 nan 0.000 0.457 47 K N 0.893 121.268 120.400 -0.041 0.000 2.288 47 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 47 K C 2.540 179.127 176.600 -0.022 0.000 1.048 47 K CA 0.849 57.119 56.287 -0.028 0.000 0.956 47 K CB -0.084 32.395 32.500 -0.034 0.000 0.746 47 K HN 0.209 nan 8.250 nan 0.000 0.461 48 S N 0.813 116.496 115.700 -0.028 0.000 2.348 48 S HA -0.149 4.321 4.470 -0.000 0.000 0.219 48 S C 1.832 176.424 174.600 -0.014 0.000 1.033 48 S CA 1.373 59.559 58.200 -0.022 0.000 0.974 48 S CB -0.201 62.982 63.200 -0.028 0.000 0.868 48 S HN 0.376 nan 8.310 nan 0.000 0.459 49 E N 0.766 120.958 120.200 -0.013 0.000 2.265 49 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 49 E C 1.939 178.541 176.600 0.004 0.000 0.996 49 E CA 0.946 57.343 56.400 -0.004 0.000 0.832 49 E CB -0.313 29.386 29.700 -0.002 0.000 0.756 49 E HN 0.453 nan 8.360 nan 0.000 0.491 50 M N 1.127 120.730 119.600 0.005 0.000 2.358 50 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 50 M C 0.586 176.892 176.300 0.010 0.000 1.064 50 M CA 0.610 55.918 55.300 0.013 0.000 1.093 50 M CB -0.785 31.819 32.600 0.007 0.000 1.401 50 M HN 0.147 nan 8.290 nan 0.000 0.440 51 N N 0.931 119.633 118.700 0.004 0.000 2.524 51 N HA 0.013 4.753 4.740 -0.000 0.000 0.283 51 N C 0.477 175.989 175.510 0.003 0.000 1.142 51 N CA -0.132 52.919 53.050 0.002 0.000 0.984 51 N CB 1.097 39.583 38.487 -0.002 0.000 1.155 51 N HN 0.338 nan 8.380 nan 0.000 0.467 52 I N -0.321 120.252 120.570 0.003 0.000 6.170 52 I HA -0.349 3.821 4.170 -0.000 0.000 0.126 52 I C -0.419 175.700 176.117 0.003 0.000 1.661 52 I CA 0.527 61.829 61.300 0.003 0.000 2.441 52 I CB -0.746 37.254 38.000 0.001 0.000 3.131 52 I HN 0.605 nan 8.210 nan 0.000 0.276 53 N N 1.892 120.595 118.700 0.005 0.000 2.273 53 N HA 0.090 4.830 4.740 -0.000 0.000 0.231 53 N C 0.772 176.286 175.510 0.006 0.000 1.134 53 N CA 0.784 53.837 53.050 0.005 0.000 0.856 53 N CB 0.142 38.632 38.487 0.005 0.000 1.068 53 N HN 0.554 nan 8.380 nan 0.000 0.510 54 E N -1.178 119.026 120.200 0.007 0.000 3.801 54 E HA -0.235 4.114 4.350 -0.000 0.000 0.319 54 E C -1.062 175.546 176.600 0.012 0.000 0.784 54 E CA 0.762 57.167 56.400 0.008 0.000 1.183 54 E CB -1.516 28.189 29.700 0.008 0.000 1.601 54 E HN 0.248 nan 8.360 nan 0.000 0.441 55 S N -0.166 115.542 115.700 0.013 0.000 3.484 55 S HA -0.257 4.213 4.470 -0.000 0.000 0.384 55 S C 0.123 174.740 174.600 0.028 0.000 0.932 55 S CA 1.251 59.463 58.200 0.020 0.000 1.293 55 S CB -1.542 61.669 63.200 0.018 0.000 0.919 55 S HN 0.590 nan 8.310 nan 0.000 0.540 56 T N 1.643 116.211 114.554 0.024 0.000 2.748 56 T HA 0.223 4.573 4.350 -0.000 0.000 0.304 56 T C 0.666 175.392 174.700 0.043 0.000 1.041 56 T CA -0.345 61.771 62.100 0.027 0.000 1.033 56 T CB 0.190 69.067 68.868 0.015 0.000 0.995 56 T HN 0.509 nan 8.240 nan 0.000 0.536 57 N N 1.827 120.555 118.700 0.046 0.000 2.283 57 N HA -0.042 4.698 4.740 -0.000 0.000 0.236 57 N C 0.688 176.265 175.510 0.113 0.000 1.252 57 N CA -0.023 53.074 53.050 0.078 0.000 0.856 57 N CB -0.294 38.230 38.487 0.061 0.000 1.099 57 N HN 0.656 nan 8.380 nan 0.000 0.444 58 F N 2.074 122.028 119.950 0.007 0.000 2.106 58 F HA -0.349 4.178 4.527 -0.000 0.000 0.299 58 F C 2.346 178.152 175.800 0.011 0.000 1.082 58 F CA 2.412 60.417 58.000 0.009 0.000 1.244 58 F CB -1.272 37.736 39.000 0.013 0.000 0.997 58 F HN 0.660 nan 8.300 nan 0.000 0.486 59 T N -1.476 112.918 114.554 -0.268 0.000 2.665 59 T HA -0.350 4.000 4.350 -0.000 0.000 0.268 59 T C 1.981 176.534 174.700 -0.245 0.000 1.035 59 T CA 1.753 63.632 62.100 -0.369 0.000 1.151 59 T CB -0.977 67.790 68.868 -0.169 0.000 0.862 59 T HN 0.521 nan 8.240 nan 0.000 0.438 60 Q N 0.858 120.590 119.800 -0.114 0.000 2.045 60 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 60 Q C 2.490 178.452 176.000 -0.065 0.000 0.991 60 Q CA 2.116 57.879 55.803 -0.066 0.000 0.851 60 Q CB -0.418 28.306 28.738 -0.022 0.000 0.911 60 Q HN 0.732 nan 8.270 nan 0.000 0.418 61 I N 0.597 121.145 120.570 -0.037 0.000 2.315 61 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 61 I C 2.454 178.543 176.117 -0.045 0.000 1.117 61 I CA 0.374 61.674 61.300 -0.001 0.000 1.404 61 I CB -0.295 37.756 38.000 0.085 0.000 1.071 61 I HN 0.214 nan 8.210 nan 0.000 0.419 62 L N 0.559 121.665 121.223 -0.195 0.000 1.955 62 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 62 L C 2.709 179.485 176.870 -0.156 0.000 1.072 62 L CA 2.395 57.061 54.840 -0.289 0.000 0.755 62 L CB -0.922 40.634 42.059 -0.837 0.000 0.888 62 L HN 0.214 nan 8.230 nan 0.000 0.432 63 S N -1.626 113.975 115.700 -0.166 0.000 2.389 63 S HA -0.286 4.184 4.470 -0.000 0.000 0.231 63 S C 1.873 176.442 174.600 -0.052 0.000 1.052 63 S CA 2.367 60.511 58.200 -0.094 0.000 1.053 63 S CB -0.692 62.458 63.200 -0.085 0.000 0.886 63 S HN 0.744 nan 8.310 nan 0.000 0.456 64 T N 0.888 115.415 114.554 -0.045 0.000 2.814 64 T HA 0.049 4.399 4.350 -0.000 0.000 0.254 64 T C 1.710 176.403 174.700 -0.011 0.000 1.037 64 T CA 1.457 63.543 62.100 -0.023 0.000 1.143 64 T CB -0.146 68.711 68.868 -0.018 0.000 0.866 64 T HN 0.562 nan 8.240 nan 0.000 0.431 65 V N -0.268 119.643 119.914 -0.006 0.000 3.578 65 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 65 V C 1.831 177.940 176.094 0.025 0.000 1.376 65 V CA 0.302 62.604 62.300 0.004 0.000 1.083 65 V CB -0.172 31.648 31.823 -0.004 0.000 0.911 65 V HN 0.371 nan 8.190 nan 0.000 0.433 66 E N 2.313 122.529 120.200 0.028 0.000 2.017 66 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 66 E C -0.072 176.571 176.600 0.072 0.000 0.997 66 E CA 2.002 58.439 56.400 0.061 0.000 0.804 66 E CB -0.838 28.882 29.700 0.034 0.000 0.757 66 E HN 0.560 nan 8.360 nan 0.000 0.448 67 P HA -0.224 nan 4.420 nan 0.000 0.215 67 P C 0.750 178.087 177.300 0.061 0.000 1.157 67 P CA 1.809 64.937 63.100 0.047 0.000 0.874 67 P CB -0.123 31.593 31.700 0.026 0.000 0.790 68 K N 0.045 120.474 120.400 0.048 0.000 2.074 68 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 68 K C 2.432 179.084 176.600 0.087 0.000 1.048 68 K CA 1.700 58.016 56.287 0.048 0.000 0.926 68 K CB -0.792 31.720 32.500 0.020 0.000 0.713 68 K HN 0.069 nan 8.250 nan 0.000 0.444 69 A N 1.354 124.241 122.820 0.111 0.000 1.858 69 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 69 A C 2.124 179.937 177.584 0.383 0.000 1.190 69 A CA 1.291 53.467 52.037 0.232 0.000 0.617 69 A CB -0.641 18.497 19.000 0.230 0.000 0.827 69 A HN 0.106 nan 8.150 nan 0.000 0.443 70 L N 0.286 121.651 121.223 0.237 0.000 1.997 70 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 70 L C 2.550 179.500 176.870 0.132 0.000 1.074 70 L CA 2.524 57.461 54.840 0.160 0.000 0.763 70 L CB -0.832 41.283 42.059 0.093 0.000 0.890 70 L HN 0.554 nan 8.230 nan 0.000 0.434 71 E N -1.109 119.164 120.200 0.121 0.000 2.047 71 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 71 E C 2.155 178.825 176.600 0.117 0.000 0.987 71 E CA 1.396 57.850 56.400 0.089 0.000 0.799 71 E CB -0.351 29.390 29.700 0.069 0.000 0.752 71 E HN 0.481 nan 8.360 nan 0.000 0.449 72 M N 1.354 121.065 119.600 0.185 0.000 2.435 72 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 72 M C 1.119 177.582 176.300 0.271 0.000 1.065 72 M CA 0.359 55.795 55.300 0.226 0.000 1.076 72 M CB -0.180 32.571 32.600 0.251 0.000 1.403 72 M HN -0.031 nan 8.290 nan 0.000 0.454 73 V N 2.602 122.628 119.914 0.186 0.000 2.644 73 V HA -0.072 4.048 4.120 -0.000 0.000 0.305 73 V C 0.678 176.770 176.094 -0.004 0.000 1.053 73 V CA -0.202 62.063 62.300 -0.058 0.000 1.186 73 V CB 0.509 32.212 31.823 -0.200 0.000 0.895 73 V HN 0.534 nan 8.190 nan 0.000 0.490 74 S N 4.331 120.021 115.700 -0.017 0.000 2.546 74 S HA 0.040 4.510 4.470 -0.000 0.000 0.290 74 S C 0.681 175.267 174.600 -0.022 0.000 1.262 74 S CA -0.063 58.136 58.200 -0.002 0.000 1.083 74 S CB 0.626 63.822 63.200 -0.006 0.000 0.859 74 S HN 0.824 nan 8.310 nan 0.000 0.495 75 D N 2.803 123.199 120.400 -0.007 0.000 2.265 75 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 75 D C 1.849 178.138 176.300 -0.019 0.000 0.977 75 D CA 1.276 55.269 54.000 -0.012 0.000 0.871 75 D CB -0.310 40.490 40.800 -0.001 0.000 0.925 75 D HN 0.638 nan 8.370 nan 0.000 0.485 76 S N -0.341 115.349 115.700 -0.017 0.000 2.371 76 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 76 S C 2.056 176.638 174.600 -0.029 0.000 1.029 76 S CA 1.930 60.120 58.200 -0.018 0.000 0.978 76 S CB -0.202 62.991 63.200 -0.011 0.000 0.833 76 S HN 0.445 nan 8.310 nan 0.000 0.466 77 T N -0.791 113.738 114.554 -0.042 0.000 3.054 77 T HA 0.142 4.492 4.350 -0.000 0.000 0.259 77 T C 1.860 176.515 174.700 -0.075 0.000 1.092 77 T CA 0.609 62.674 62.100 -0.059 0.000 1.121 77 T CB -0.347 68.476 68.868 -0.075 0.000 0.912 77 T HN 0.398 nan 8.240 nan 0.000 0.489 78 R N 1.212 121.668 120.500 -0.074 0.000 2.094 78 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 78 R C 2.294 178.561 176.300 -0.056 0.000 1.137 78 R CA 1.981 58.035 56.100 -0.076 0.000 0.943 78 R CB -0.203 30.061 30.300 -0.060 0.000 0.850 78 R HN 0.365 nan 8.270 nan 0.000 0.433 79 E N 0.093 120.270 120.200 -0.039 0.000 2.038 79 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 79 E C 2.074 178.657 176.600 -0.029 0.000 1.000 79 E CA 2.115 58.498 56.400 -0.028 0.000 0.803 79 E CB -0.926 28.762 29.700 -0.020 0.000 0.750 79 E HN 0.629 nan 8.360 nan 0.000 0.448 80 T N -0.592 113.942 114.554 -0.033 0.000 2.759 80 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 80 T C 2.180 176.857 174.700 -0.038 0.000 1.042 80 T CA 1.476 63.557 62.100 -0.031 0.000 1.140 80 T CB -0.665 68.183 68.868 -0.034 0.000 0.864 80 T HN -0.011 nan 8.240 nan 0.000 0.455 81 V N 1.322 121.203 119.914 -0.055 0.000 2.307 81 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 81 V C 2.718 178.784 176.094 -0.047 0.000 1.045 81 V CA 1.410 63.670 62.300 -0.068 0.000 1.024 81 V CB -0.727 31.036 31.823 -0.099 0.000 0.651 81 V HN 0.357 nan 8.190 nan 0.000 0.449 82 L N -0.096 121.105 121.223 -0.038 0.000 2.131 82 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 82 L C 2.419 179.288 176.870 -0.001 0.000 1.092 82 L CA 1.848 56.678 54.840 -0.018 0.000 0.759 82 L CB -0.635 41.414 42.059 -0.016 0.000 0.903 82 L HN 0.243 nan 8.230 nan 0.000 0.435 83 K N -0.620 119.776 120.400 -0.005 0.000 2.217 83 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 83 K C 2.032 178.643 176.600 0.020 0.000 1.051 83 K CA 1.113 57.403 56.287 0.005 0.000 0.952 83 K CB 0.128 32.627 32.500 -0.002 0.000 0.736 83 K HN 0.410 nan 8.250 nan 0.000 0.453 84 Q N -0.097 119.712 119.800 0.015 0.000 2.212 84 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 84 Q C 1.934 177.985 176.000 0.084 0.000 0.950 84 Q CA 0.753 56.577 55.803 0.035 0.000 0.863 84 Q CB 0.210 28.947 28.738 -0.001 0.000 0.944 84 Q HN 0.289 nan 8.270 nan 0.000 0.465 85 I N 0.577 121.184 120.570 0.062 0.000 2.193 85 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 85 I C 2.617 178.835 176.117 0.169 0.000 1.084 85 I CA 1.113 62.487 61.300 0.123 0.000 1.365 85 I CB -0.281 37.752 38.000 0.056 0.000 1.064 85 I HN 0.142 nan 8.210 nan 0.000 0.410 86 R N 1.409 121.960 120.500 0.085 0.000 2.091 86 R HA -0.256 4.084 4.340 -0.000 0.000 0.238 86 R C 2.234 178.565 176.300 0.051 0.000 1.136 86 R CA 2.061 58.193 56.100 0.053 0.000 0.959 86 R CB -0.368 29.947 30.300 0.025 0.000 0.856 86 R HN 0.373 nan 8.270 nan 0.000 0.437 87 E N -0.401 119.839 120.200 0.067 0.000 2.058 87 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 87 E C 1.735 178.385 176.600 0.082 0.000 0.997 87 E CA 1.692 58.129 56.400 0.061 0.000 0.801 87 E CB -0.292 29.450 29.700 0.069 0.000 0.746 87 E HN 0.430 nan 8.360 nan 0.000 0.450 88 F N 1.402 121.350 119.950 -0.003 0.000 2.031 88 F HA -0.198 4.329 4.527 0.000 0.000 0.295 88 F C 2.113 177.903 175.800 -0.017 0.000 1.133 88 F CA 1.565 59.569 58.000 0.007 0.000 1.188 88 F CB -0.663 38.353 39.000 0.027 0.000 0.974 88 F HN -0.011 nan 8.300 nan 0.000 0.473 89 L N 0.304 121.374 121.223 -0.256 0.000 2.051 89 L HA -0.299 4.041 4.340 -0.000 0.000 0.214 89 L C 2.550 179.254 176.870 -0.277 0.000 1.076 89 L CA 2.102 56.739 54.840 -0.339 0.000 0.758 89 L CB -0.861 41.161 42.059 -0.061 0.000 0.890 89 L HN 0.306 nan 8.230 nan 0.000 0.433 90 E N 0.066 120.173 120.200 -0.154 0.000 2.160 90 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 90 E C 1.965 178.477 176.600 -0.147 0.000 0.991 90 E CA 1.477 57.808 56.400 -0.115 0.000 0.810 90 E CB 0.111 29.774 29.700 -0.060 0.000 0.742 90 E HN 0.508 nan 8.360 nan 0.000 0.466 91 E N -0.392 119.693 120.200 -0.191 0.000 2.106 91 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 91 E C 1.870 178.331 176.600 -0.231 0.000 0.984 91 E CA 1.037 57.329 56.400 -0.180 0.000 0.806 91 E CB 0.003 29.604 29.700 -0.164 0.000 0.750 91 E HN 0.289 nan 8.360 nan 0.000 0.458 92 I N 0.507 120.866 120.570 -0.352 0.000 2.406 92 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 92 I C 2.214 178.190 176.117 -0.235 0.000 1.122 92 I CA 0.686 61.764 61.300 -0.370 0.000 1.431 92 I CB -0.283 37.396 38.000 -0.535 0.000 1.087 92 I HN -0.003 nan 8.210 nan 0.000 0.424 93 V N -1.584 118.215 119.914 -0.192 0.000 2.283 93 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 93 V C 1.003 177.040 176.094 -0.095 0.000 1.039 93 V CA 1.025 63.245 62.300 -0.133 0.000 1.016 93 V CB -0.921 30.836 31.823 -0.111 0.000 0.650 93 V HN 0.198 nan 8.190 nan 0.000 0.449 94 D N 0.000 120.351 120.400 -0.082 0.000 6.856 94 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 94 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 94 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 94 D HN 0.000 nan 8.370 nan 0.000 0.683