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 1eqz_1_B DATA FIRST_RESID 18 DATA SEQUENCE VTKTQKKGDK KRKKSRKESY SIYVYKVLKQ VHPDTGISSK AMGIMNSFVN DATA SEQUENCE DIFERIAGEA SRLAHYNKRS TITSREIQTA VRLLLPGELA KHAVSEGTKA DATA SEQUENCE VTKYTSSK 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.093 176.094 -0.002 0.000 1.182 18 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 18 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 19 T N 0.442 114.995 114.554 -0.003 0.000 8.709 19 T HA -0.228 4.122 4.350 -0.000 0.000 0.337 19 T C 0.410 175.108 174.700 -0.003 0.000 1.937 19 T CA 2.296 64.394 62.100 -0.003 0.000 2.878 19 T CB -1.001 67.865 68.868 -0.003 0.000 2.537 19 T HN 0.962 nan 8.240 nan 0.000 1.198 20 K N 2.896 123.294 120.400 -0.003 0.000 2.083 20 K HA 0.481 4.801 4.320 -0.000 0.000 0.246 20 K C 0.354 176.952 176.600 -0.003 0.000 1.160 20 K CA 0.330 56.615 56.287 -0.003 0.000 1.060 20 K CB -0.238 32.260 32.500 -0.003 0.000 1.417 20 K HN 0.673 nan 8.250 nan 0.000 0.329 21 T N -2.069 112.482 114.554 -0.004 0.000 2.646 21 T HA -0.149 4.201 4.350 -0.000 0.000 0.217 21 T C -0.541 174.156 174.700 -0.004 0.000 1.779 21 T CA -0.827 61.270 62.100 -0.004 0.000 1.008 21 T CB -0.319 68.546 68.868 -0.003 0.000 2.316 21 T HN 0.543 nan 8.240 nan 0.000 0.427 22 Q N 0.588 120.385 119.800 -0.004 0.000 2.215 22 Q HA 0.306 4.646 4.340 -0.000 0.000 0.337 22 Q C 0.881 176.879 176.000 -0.004 0.000 0.887 22 Q CA 0.072 55.873 55.803 -0.004 0.000 1.134 22 Q CB -0.289 28.446 28.738 -0.005 0.000 1.303 22 Q HN 0.815 nan 8.270 nan 0.000 0.421 23 K N 1.092 121.490 120.400 -0.003 0.000 3.596 23 K HA -0.372 3.948 4.320 -0.000 0.000 0.295 23 K C 0.764 177.363 176.600 -0.003 0.000 1.230 23 K CA 1.948 58.233 56.287 -0.003 0.000 1.029 23 K CB -1.099 31.399 32.500 -0.003 0.000 1.303 23 K HN 0.619 nan 8.250 nan 0.000 0.442 24 K N -1.082 119.316 120.400 -0.004 0.000 2.097 24 K HA -0.280 4.040 4.320 -0.000 0.000 0.217 24 K C 1.205 177.803 176.600 -0.003 0.000 0.806 24 K CA 2.668 58.953 56.287 -0.004 0.000 1.017 24 K CB -1.868 30.630 32.500 -0.004 0.000 0.803 24 K HN 0.854 nan 8.250 nan 0.000 0.628 25 G N 3.491 112.289 108.800 -0.003 0.000 2.333 25 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.296 25 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.296 25 G C -0.300 174.598 174.900 -0.003 0.000 1.059 25 G CA 0.408 45.506 45.100 -0.003 0.000 1.050 25 G HN 0.939 nan 8.290 nan 0.000 0.508 26 D N -1.068 119.330 120.400 -0.003 0.000 2.388 26 D HA 0.609 5.249 4.640 -0.000 0.000 0.254 26 D C 0.069 176.367 176.300 -0.003 0.000 1.111 26 D CA -0.826 53.172 54.000 -0.004 0.000 0.993 26 D CB 0.995 41.792 40.800 -0.004 0.000 1.118 26 D HN -0.002 nan 8.370 nan 0.000 0.502 27 K N 1.090 121.488 120.400 -0.003 0.000 2.606 27 K HA 0.153 4.473 4.320 -0.000 0.000 0.196 27 K C 0.091 176.688 176.600 -0.004 0.000 1.048 27 K CA -0.739 55.546 56.287 -0.003 0.000 1.017 27 K CB 0.688 33.186 32.500 -0.003 0.000 1.413 27 K HN 0.564 nan 8.250 nan 0.000 0.568 28 K N 0.653 121.050 120.400 -0.004 0.000 2.178 28 K HA -0.386 3.934 4.320 -0.000 0.000 0.116 28 K C -0.708 175.889 176.600 -0.005 0.000 1.372 28 K CA 0.973 57.258 56.287 -0.004 0.000 0.594 28 K CB -0.821 31.677 32.500 -0.004 0.000 0.508 28 K HN 0.560 nan 8.250 nan 0.000 0.990 29 R N 1.089 121.586 120.500 -0.005 0.000 2.994 29 R HA -0.146 4.194 4.340 -0.000 0.000 0.267 29 R C 0.668 176.965 176.300 -0.006 0.000 0.914 29 R CA 1.093 57.190 56.100 -0.005 0.000 0.668 29 R CB -0.845 29.452 30.300 -0.005 0.000 1.524 29 R HN 0.516 nan 8.270 nan 0.000 0.478 30 K N 1.599 121.995 120.400 -0.007 0.000 2.056 30 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 30 K C 1.585 178.180 176.600 -0.009 0.000 1.035 30 K CA 1.832 58.114 56.287 -0.008 0.000 0.955 30 K CB 0.143 32.638 32.500 -0.008 0.000 0.769 30 K HN 0.633 nan 8.250 nan 0.000 0.447 31 K N -2.622 117.772 120.400 -0.010 0.000 2.706 31 K HA 0.277 4.597 4.320 -0.000 0.000 0.298 31 K C 1.115 177.709 176.600 -0.011 0.000 1.742 31 K CA -0.040 56.240 56.287 -0.011 0.000 1.045 31 K CB 0.780 33.272 32.500 -0.013 0.000 3.091 31 K HN -0.034 nan 8.250 nan 0.000 0.917 32 S N -0.776 114.916 115.700 -0.013 0.000 1.863 32 S HA -0.013 4.457 4.470 -0.000 0.000 0.094 32 S C -1.254 173.335 174.600 -0.017 0.000 0.493 32 S CA 0.527 58.718 58.200 -0.014 0.000 1.576 32 S CB -0.270 62.922 63.200 -0.013 0.000 0.815 32 S HN 0.616 nan 8.310 nan 0.000 0.286 33 R N 1.776 122.265 120.500 -0.019 0.000 1.592 33 R HA -0.127 4.213 4.340 -0.000 0.000 0.402 33 R C -1.877 174.406 176.300 -0.028 0.000 1.261 33 R CA 0.957 57.043 56.100 -0.024 0.000 0.987 33 R CB -1.131 29.155 30.300 -0.024 0.000 3.043 33 R HN 0.415 nan 8.270 nan 0.000 0.493 34 K N 4.008 124.390 120.400 -0.029 0.000 2.211 34 K HA 0.287 4.607 4.320 -0.000 0.000 0.275 34 K C -0.196 176.378 176.600 -0.044 0.000 1.024 34 K CA -0.741 55.526 56.287 -0.033 0.000 0.887 34 K CB 1.516 34.001 32.500 -0.024 0.000 1.084 34 K HN 0.430 nan 8.250 nan 0.000 0.463 35 E N 1.078 121.241 120.200 -0.061 0.000 2.314 35 E HA 0.362 4.712 4.350 -0.000 0.000 0.262 35 E C -0.355 176.187 176.600 -0.096 0.000 1.093 35 E CA -0.677 55.671 56.400 -0.086 0.000 0.908 35 E CB 1.506 31.131 29.700 -0.124 0.000 1.091 35 E HN 0.637 nan 8.360 nan 0.000 0.425 36 S N -0.019 115.612 115.700 -0.115 0.000 2.578 36 S HA 0.178 4.648 4.470 -0.000 0.000 0.272 36 S C -0.840 173.719 174.600 -0.068 0.000 1.145 36 S CA -0.754 57.401 58.200 -0.076 0.000 0.835 36 S CB 0.109 63.319 63.200 0.017 0.000 1.104 36 S HN 0.526 nan 8.310 nan 0.000 0.458 37 Y N 1.364 121.757 120.300 0.155 0.000 2.553 37 Y HA 0.174 4.724 4.550 0.000 0.000 0.303 37 Y C 2.646 178.703 175.900 0.262 0.000 1.194 37 Y CA 0.787 59.075 58.100 0.312 0.000 1.305 37 Y CB -0.300 38.282 38.460 0.204 0.000 1.045 37 Y HN 0.784 nan 8.280 nan 0.000 0.514 38 S N 1.267 117.091 115.700 0.208 0.000 2.378 38 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 38 S C 2.131 176.761 174.600 0.051 0.000 1.052 38 S CA 2.223 60.492 58.200 0.115 0.000 1.084 38 S CB -0.512 62.712 63.200 0.040 0.000 0.950 38 S HN 0.668 nan 8.310 nan 0.000 0.440 39 I N -1.681 118.787 120.570 -0.170 0.000 2.493 39 I HA -0.103 4.067 4.170 -0.000 0.000 0.254 39 I C 1.741 177.764 176.117 -0.158 0.000 1.160 39 I CA 1.432 62.599 61.300 -0.221 0.000 1.445 39 I CB -0.688 37.064 38.000 -0.413 0.000 1.086 39 I HN 0.306 nan 8.210 nan 0.000 0.433 40 Y N 1.141 121.533 120.300 0.153 0.000 2.286 40 Y HA 0.045 4.595 4.550 -0.000 0.000 0.293 40 Y C 2.713 178.704 175.900 0.151 0.000 1.124 40 Y CA 0.801 58.992 58.100 0.152 0.000 1.178 40 Y CB -1.070 37.496 38.460 0.177 0.000 1.010 40 Y HN -0.085 nan 8.280 nan 0.000 0.536 41 V N -0.567 119.541 119.914 0.323 0.000 2.343 41 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 41 V C 2.048 178.241 176.094 0.166 0.000 1.051 41 V CA 1.955 64.391 62.300 0.227 0.000 1.036 41 V CB -0.763 31.195 31.823 0.224 0.000 0.654 41 V HN 0.425 nan 8.190 nan 0.000 0.451 42 Y N 1.007 121.352 120.300 0.075 0.000 2.181 42 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 42 Y C 2.487 178.415 175.900 0.047 0.000 1.146 42 Y CA 1.800 59.926 58.100 0.044 0.000 1.164 42 Y CB -0.183 38.282 38.460 0.009 0.000 0.982 42 Y HN 0.192 nan 8.280 nan 0.000 0.515 43 K N -0.792 119.656 120.400 0.081 0.000 2.009 43 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 43 K C 1.956 178.535 176.600 -0.034 0.000 1.049 43 K CA 1.945 58.249 56.287 0.028 0.000 0.929 43 K CB -0.674 31.892 32.500 0.110 0.000 0.714 43 K HN 0.151 nan 8.250 nan 0.000 0.440 44 V N 1.797 121.720 119.914 0.016 0.000 2.469 44 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 44 V C 2.184 178.240 176.094 -0.065 0.000 1.064 44 V CA 1.492 63.790 62.300 -0.004 0.000 1.066 44 V CB -0.444 31.403 31.823 0.040 0.000 0.667 44 V HN 0.285 nan 8.190 nan 0.000 0.461 45 L N 0.105 121.259 121.223 -0.116 0.000 2.056 45 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 45 L C 2.382 179.142 176.870 -0.183 0.000 1.078 45 L CA 1.909 56.662 54.840 -0.147 0.000 0.749 45 L CB -0.753 41.186 42.059 -0.198 0.000 0.901 45 L HN 0.109 nan 8.230 nan 0.000 0.433 46 K N -0.146 120.080 120.400 -0.289 0.000 2.147 46 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 46 K C 2.043 178.580 176.600 -0.105 0.000 1.049 46 K CA 1.593 57.757 56.287 -0.205 0.000 0.936 46 K CB -0.332 32.041 32.500 -0.211 0.000 0.722 46 K HN 0.603 nan 8.250 nan 0.000 0.446 47 Q N 0.458 120.201 119.800 -0.095 0.000 2.119 47 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 47 Q C 2.141 178.079 176.000 -0.104 0.000 0.972 47 Q CA 1.585 57.344 55.803 -0.073 0.000 0.847 47 Q CB -0.096 28.610 28.738 -0.053 0.000 0.903 47 Q HN 0.295 nan 8.270 nan 0.000 0.433 48 V N -3.257 116.562 119.914 -0.159 0.000 3.174 48 V HA 0.059 4.179 4.120 -0.000 0.000 0.254 48 V C 0.369 176.190 176.094 -0.455 0.000 1.120 48 V CA 0.666 62.775 62.300 -0.318 0.000 1.114 48 V CB 0.154 31.740 31.823 -0.395 0.000 0.756 48 V HN 0.252 nan 8.190 nan 0.000 0.467 49 H N 0.094 119.129 119.070 -0.058 0.000 2.596 49 H HA 0.370 4.926 4.556 -0.000 0.000 0.240 49 H C -2.405 172.887 175.328 -0.060 0.000 1.406 49 H CA -1.782 54.236 56.048 -0.051 0.000 1.504 49 H CB 1.401 31.135 29.762 -0.048 0.000 1.688 49 H HN 0.216 nan 8.280 nan 0.000 0.546 50 P HA -0.159 nan 4.420 nan 0.000 0.218 50 P C 0.597 177.911 177.300 0.023 0.000 1.150 50 P CA 1.475 64.584 63.100 0.015 0.000 0.841 50 P CB 0.463 32.173 31.700 0.016 0.000 0.784 51 D N -2.292 118.130 120.400 0.037 0.000 2.501 51 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 51 D C -0.006 176.304 176.300 0.017 0.000 1.198 51 D CA 0.379 54.395 54.000 0.025 0.000 0.830 51 D CB 0.204 41.015 40.800 0.018 0.000 1.014 51 D HN 0.118 nan 8.370 nan 0.000 0.496 52 T N 0.121 114.685 114.554 0.018 0.000 2.823 52 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 52 T C 0.499 175.220 174.700 0.035 0.000 0.998 52 T CA -0.626 61.475 62.100 0.002 0.000 0.994 52 T CB 2.371 71.217 68.868 -0.037 0.000 0.960 52 T HN 0.038 nan 8.240 nan 0.000 0.448 53 G N 1.000 109.837 108.800 0.062 0.000 2.820 53 G HA2 0.815 4.775 3.960 -0.000 0.000 0.291 53 G HA3 0.815 4.775 3.960 -0.000 0.000 0.291 53 G C -1.391 173.580 174.900 0.119 0.000 1.323 53 G CA -0.699 44.485 45.100 0.140 0.000 1.055 53 G HN 0.791 nan 8.290 nan 0.000 0.520 54 I N -0.059 120.608 120.570 0.161 0.000 2.619 54 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 54 I C 0.298 176.463 176.117 0.081 0.000 1.100 54 I CA -0.795 60.573 61.300 0.113 0.000 1.043 54 I CB 2.210 40.297 38.000 0.146 0.000 1.239 54 I HN 0.655 nan 8.210 nan 0.000 0.420 55 S N 3.875 119.605 115.700 0.051 0.000 2.576 55 S HA 0.096 4.566 4.470 -0.000 0.000 0.276 55 S C 1.287 175.908 174.600 0.035 0.000 1.339 55 S CA 0.140 58.360 58.200 0.034 0.000 1.039 55 S CB 1.495 64.709 63.200 0.023 0.000 0.902 55 S HN 0.844 nan 8.310 nan 0.000 0.516 56 S N 2.586 118.299 115.700 0.022 0.000 2.419 56 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 56 S C 1.498 176.115 174.600 0.028 0.000 1.019 56 S CA 1.088 59.301 58.200 0.021 0.000 0.982 56 S CB -0.536 62.668 63.200 0.007 0.000 0.789 56 S HN 0.811 nan 8.310 nan 0.000 0.490 57 K N 1.032 121.447 120.400 0.024 0.000 2.155 57 K HA 0.205 4.525 4.320 -0.000 0.000 0.203 57 K C 2.484 179.104 176.600 0.032 0.000 1.052 57 K CA 0.922 57.224 56.287 0.026 0.000 0.948 57 K CB -0.385 32.126 32.500 0.018 0.000 0.728 57 K HN 0.507 nan 8.250 nan 0.000 0.448 58 A N 0.909 123.749 122.820 0.034 0.000 1.968 58 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 58 A C 2.022 179.640 177.584 0.056 0.000 1.169 58 A CA 1.070 53.129 52.037 0.037 0.000 0.638 58 A CB -0.275 18.744 19.000 0.032 0.000 0.812 58 A HN 0.194 nan 8.150 nan 0.000 0.446 59 M N 0.626 120.266 119.600 0.067 0.000 2.132 59 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 59 M C 1.963 178.316 176.300 0.088 0.000 1.065 59 M CA 1.601 56.954 55.300 0.089 0.000 1.122 59 M CB -1.231 31.420 32.600 0.084 0.000 1.365 59 M HN 0.306 nan 8.290 nan 0.000 0.411 60 G N 0.397 109.237 108.800 0.067 0.000 2.529 60 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 60 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 60 G C 1.597 176.545 174.900 0.079 0.000 1.177 60 G CA 1.530 46.670 45.100 0.065 0.000 0.773 60 G HN 0.548 nan 8.290 nan 0.000 0.573 61 I N 0.437 121.049 120.570 0.070 0.000 2.286 61 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 61 I C 2.856 179.044 176.117 0.118 0.000 1.115 61 I CA 0.809 62.155 61.300 0.077 0.000 1.392 61 I CB -0.131 37.896 38.000 0.044 0.000 1.065 61 I HN 0.123 nan 8.210 nan 0.000 0.418 62 M N -0.162 119.509 119.600 0.118 0.000 2.159 62 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 62 M C 1.946 178.376 176.300 0.217 0.000 1.063 62 M CA 1.704 57.107 55.300 0.173 0.000 1.110 62 M CB -1.617 31.071 32.600 0.147 0.000 1.374 62 M HN 0.241 nan 8.290 nan 0.000 0.411 63 N N 0.082 118.890 118.700 0.180 0.000 2.166 63 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 63 N C 1.730 177.337 175.510 0.161 0.000 1.019 63 N CA 1.575 54.742 53.050 0.194 0.000 0.856 63 N CB 0.058 38.648 38.487 0.171 0.000 0.993 63 N HN 0.186 nan 8.380 nan 0.000 0.426 64 S N -0.401 115.387 115.700 0.147 0.000 2.368 64 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 64 S C 1.556 176.241 174.600 0.141 0.000 1.029 64 S CA 0.629 58.904 58.200 0.126 0.000 0.988 64 S CB -0.367 62.903 63.200 0.116 0.000 0.838 64 S HN 0.409 nan 8.310 nan 0.000 0.462 65 F N 2.651 122.612 119.950 0.019 0.000 2.102 65 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 65 F C 2.047 177.833 175.800 -0.022 0.000 1.105 65 F CA 1.137 59.139 58.000 0.002 0.000 1.239 65 F CB -0.703 38.296 39.000 -0.000 0.000 0.991 65 F HN -0.022 nan 8.300 nan 0.000 0.474 66 V N 1.056 120.840 119.914 -0.217 0.000 2.358 66 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 66 V C 2.327 178.234 176.094 -0.311 0.000 1.047 66 V CA 2.092 64.120 62.300 -0.453 0.000 1.035 66 V CB -0.923 30.551 31.823 -0.581 0.000 0.658 66 V HN 0.380 nan 8.190 nan 0.000 0.452 67 N N 0.279 118.910 118.700 -0.115 0.000 2.084 67 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 67 N C 1.734 177.261 175.510 0.028 0.000 1.030 67 N CA 1.807 54.859 53.050 0.002 0.000 0.849 67 N CB -0.457 38.062 38.487 0.054 0.000 1.012 67 N HN 0.543 nan 8.380 nan 0.000 0.423 68 D N 1.188 121.575 120.400 -0.021 0.000 2.087 68 D HA -0.117 4.523 4.640 -0.000 0.000 0.192 68 D C 1.898 178.154 176.300 -0.074 0.000 0.993 68 D CA 0.827 54.816 54.000 -0.019 0.000 0.828 68 D CB -0.135 40.666 40.800 0.002 0.000 0.968 68 D HN 0.028 nan 8.370 nan 0.000 0.448 69 I N 0.414 120.838 120.570 -0.244 0.000 2.286 69 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 69 I C 2.348 178.376 176.117 -0.149 0.000 1.115 69 I CA 0.608 61.751 61.300 -0.261 0.000 1.392 69 I CB -1.421 36.277 38.000 -0.503 0.000 1.065 69 I HN 0.080 nan 8.210 nan 0.000 0.418 70 F N 2.467 122.274 119.950 -0.238 0.000 2.065 70 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 70 F C 2.448 178.188 175.800 -0.101 0.000 1.112 70 F CA 1.993 59.898 58.000 -0.159 0.000 1.212 70 F CB -0.304 38.622 39.000 -0.123 0.000 0.975 70 F HN 0.156 nan 8.300 nan 0.000 0.476 71 E N -0.226 120.120 120.200 0.244 0.000 2.150 71 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 71 E C 2.297 178.881 176.600 -0.026 0.000 0.985 71 E CA 0.903 57.392 56.400 0.147 0.000 0.814 71 E CB -0.195 29.605 29.700 0.167 0.000 0.752 71 E HN 0.471 nan 8.360 nan 0.000 0.466 72 R N 0.513 120.983 120.500 -0.049 0.000 2.073 72 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 72 R C 2.389 178.619 176.300 -0.117 0.000 1.134 72 R CA 1.141 57.201 56.100 -0.067 0.000 0.952 72 R CB -0.299 29.968 30.300 -0.055 0.000 0.850 72 R HN 0.199 nan 8.270 nan 0.000 0.433 73 I N 0.508 120.969 120.570 -0.181 0.000 2.202 73 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 73 I C 2.670 178.631 176.117 -0.260 0.000 1.091 73 I CA 1.152 62.324 61.300 -0.214 0.000 1.368 73 I CB -0.456 37.392 38.000 -0.254 0.000 1.058 73 I HN 0.164 nan 8.210 nan 0.000 0.410 74 A N 1.071 123.659 122.820 -0.387 0.000 1.908 74 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 74 A C 2.419 179.884 177.584 -0.199 0.000 1.181 74 A CA 2.085 53.905 52.037 -0.362 0.000 0.627 74 A CB -1.533 17.165 19.000 -0.504 0.000 0.818 74 A HN 0.474 nan 8.150 nan 0.000 0.445 75 G N -0.591 108.126 108.800 -0.139 0.000 2.480 75 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 75 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 75 G C 1.461 176.296 174.900 -0.108 0.000 1.200 75 G CA 1.374 46.422 45.100 -0.086 0.000 0.782 75 G HN 0.543 nan 8.290 nan 0.000 0.554 76 E N 0.757 120.892 120.200 -0.108 0.000 2.085 76 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 76 E C 2.744 179.251 176.600 -0.154 0.000 0.994 76 E CA 1.512 57.846 56.400 -0.110 0.000 0.801 76 E CB -0.567 29.082 29.700 -0.084 0.000 0.743 76 E HN 0.320 nan 8.360 nan 0.000 0.453 77 A N -0.208 122.514 122.820 -0.164 0.000 1.908 77 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 77 A C 2.409 179.864 177.584 -0.214 0.000 1.181 77 A CA 2.036 53.966 52.037 -0.177 0.000 0.627 77 A CB -1.042 17.847 19.000 -0.184 0.000 0.818 77 A HN 0.323 nan 8.150 nan 0.000 0.445 78 S N -0.875 114.698 115.700 -0.211 0.000 2.368 78 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 78 S C 2.210 176.618 174.600 -0.321 0.000 1.030 78 S CA 1.542 59.589 58.200 -0.256 0.000 0.999 78 S CB -0.295 62.813 63.200 -0.153 0.000 0.844 78 S HN 0.628 nan 8.310 nan 0.000 0.459 79 R N -0.078 120.240 120.500 -0.303 0.000 2.062 79 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 79 R C 2.333 178.116 176.300 -0.861 0.000 1.128 79 R CA 1.323 57.099 56.100 -0.540 0.000 0.960 79 R CB -0.672 29.317 30.300 -0.518 0.000 0.855 79 R HN 0.353 nan 8.270 nan 0.000 0.432 80 L N 0.999 121.898 121.223 -0.540 0.000 2.021 80 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 80 L C 2.236 178.966 176.870 -0.234 0.000 1.074 80 L CA 2.194 56.837 54.840 -0.329 0.000 0.760 80 L CB -0.611 41.355 42.059 -0.155 0.000 0.889 80 L HN 0.180 nan 8.230 nan 0.000 0.433 81 A N -2.001 120.669 122.820 -0.252 0.000 1.930 81 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 81 A C 2.102 179.606 177.584 -0.134 0.000 1.175 81 A CA 1.728 53.649 52.037 -0.194 0.000 0.627 81 A CB -0.951 17.895 19.000 -0.257 0.000 0.815 81 A HN 0.709 nan 8.150 nan 0.000 0.443 82 H N -2.380 116.599 119.070 -0.151 0.000 2.326 82 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 82 H C 1.789 177.155 175.328 0.063 0.000 1.081 82 H CA 1.589 57.600 56.048 -0.061 0.000 1.334 82 H CB -0.140 29.575 29.762 -0.079 0.000 1.385 82 H HN 0.549 nan 8.280 nan 0.000 0.504 83 Y N 0.547 120.914 120.300 0.111 0.000 2.365 83 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 83 Y C 1.464 177.385 175.900 0.036 0.000 1.162 83 Y CA 0.757 58.891 58.100 0.056 0.000 1.260 83 Y CB -0.359 38.120 38.460 0.032 0.000 0.976 83 Y HN 0.347 nan 8.280 nan 0.000 0.548 84 N N -0.001 118.799 118.700 0.167 0.000 2.238 84 N HA 0.022 4.762 4.740 -0.000 0.000 0.222 84 N C -0.111 175.439 175.510 0.067 0.000 1.133 84 N CA 0.037 53.143 53.050 0.094 0.000 0.854 84 N CB 0.237 38.758 38.487 0.056 0.000 1.041 84 N HN 0.209 nan 8.380 nan 0.000 0.510 85 K N 0.556 121.008 120.400 0.087 0.000 3.077 85 K HA -0.211 4.109 4.320 -0.000 0.000 0.264 85 K C -0.297 176.329 176.600 0.044 0.000 1.008 85 K CA 0.612 56.942 56.287 0.072 0.000 0.740 85 K CB -0.787 31.746 32.500 0.055 0.000 1.273 85 K HN 0.130 nan 8.250 nan 0.000 0.477 86 R N 0.041 120.556 120.500 0.025 0.000 2.514 86 R HA 0.226 4.566 4.340 -0.000 0.000 0.301 86 R C 0.869 177.152 176.300 -0.027 0.000 0.962 86 R CA -0.085 56.010 56.100 -0.007 0.000 0.882 86 R CB 1.229 31.511 30.300 -0.029 0.000 1.143 86 R HN 0.191 nan 8.270 nan 0.000 0.452 87 S N -0.565 115.122 115.700 -0.022 0.000 2.557 87 S HA 0.087 4.557 4.470 -0.000 0.000 0.223 87 S C 0.364 174.930 174.600 -0.056 0.000 0.969 87 S CA -0.140 58.041 58.200 -0.030 0.000 0.927 87 S CB 0.173 63.374 63.200 0.001 0.000 0.806 87 S HN 0.559 nan 8.310 nan 0.000 0.489 88 T N 0.387 114.902 114.554 -0.066 0.000 2.916 88 T HA 0.636 4.986 4.350 -0.000 0.000 0.298 88 T C -0.957 173.691 174.700 -0.086 0.000 1.031 88 T CA -0.836 61.224 62.100 -0.067 0.000 0.993 88 T CB 1.018 69.861 68.868 -0.041 0.000 1.045 88 T HN 0.237 nan 8.240 nan 0.000 0.454 89 I N 5.318 125.831 120.570 -0.095 0.000 2.301 89 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 89 I C 1.195 177.261 176.117 -0.084 0.000 1.046 89 I CA -0.273 60.963 61.300 -0.106 0.000 1.282 89 I CB 1.161 39.087 38.000 -0.125 0.000 1.409 89 I HN 0.896 nan 8.210 nan 0.000 0.484 90 T N 0.726 115.234 114.554 -0.077 0.000 2.870 90 T HA 0.220 4.570 4.350 -0.000 0.000 0.277 90 T C 1.312 175.968 174.700 -0.072 0.000 1.000 90 T CA -0.084 61.977 62.100 -0.065 0.000 0.982 90 T CB 1.421 70.262 68.868 -0.046 0.000 1.249 90 T HN 0.526 nan 8.240 nan 0.000 0.589 91 S N -0.085 115.578 115.700 -0.063 0.000 2.400 91 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 91 S C 2.067 176.632 174.600 -0.059 0.000 1.025 91 S CA 1.176 59.337 58.200 -0.065 0.000 0.993 91 S CB -0.760 62.409 63.200 -0.053 0.000 0.808 91 S HN 0.787 nan 8.310 nan 0.000 0.478 92 R N 1.087 121.557 120.500 -0.049 0.000 2.092 92 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 92 R C 2.100 178.368 176.300 -0.054 0.000 1.119 92 R CA 1.544 57.618 56.100 -0.044 0.000 0.970 92 R CB -0.209 30.071 30.300 -0.033 0.000 0.864 92 R HN 0.376 nan 8.270 nan 0.000 0.440 93 E N 0.493 120.653 120.200 -0.068 0.000 2.047 93 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 93 E C 1.822 178.366 176.600 -0.093 0.000 0.987 93 E CA 1.033 57.383 56.400 -0.083 0.000 0.799 93 E CB -0.146 29.490 29.700 -0.106 0.000 0.752 93 E HN 0.261 nan 8.360 nan 0.000 0.449 94 I N 0.962 121.470 120.570 -0.103 0.000 2.208 94 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 94 I C 2.408 178.470 176.117 -0.092 0.000 1.097 94 I CA 1.447 62.678 61.300 -0.116 0.000 1.363 94 I CB -1.142 36.785 38.000 -0.122 0.000 1.051 94 I HN 0.265 nan 8.210 nan 0.000 0.413 95 Q N 0.540 120.297 119.800 -0.072 0.000 2.050 95 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 95 Q C 2.285 178.255 176.000 -0.049 0.000 0.980 95 Q CA 2.960 58.730 55.803 -0.055 0.000 0.840 95 Q CB -0.040 28.672 28.738 -0.043 0.000 0.898 95 Q HN 0.638 nan 8.270 nan 0.000 0.424 96 T N -2.144 112.382 114.554 -0.047 0.000 2.951 96 T HA 0.062 4.412 4.350 -0.000 0.000 0.268 96 T C 1.750 176.424 174.700 -0.042 0.000 1.073 96 T CA 0.893 62.971 62.100 -0.036 0.000 1.134 96 T CB -0.248 68.605 68.868 -0.025 0.000 0.884 96 T HN 0.343 nan 8.240 nan 0.000 0.479 97 A N 1.173 123.956 122.820 -0.063 0.000 1.877 97 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 97 A C 2.620 180.167 177.584 -0.062 0.000 1.186 97 A CA 1.708 53.702 52.037 -0.072 0.000 0.620 97 A CB -1.161 17.775 19.000 -0.107 0.000 0.822 97 A HN 0.431 nan 8.150 nan 0.000 0.443 98 V N -0.028 119.847 119.914 -0.065 0.000 2.407 98 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 98 V C 2.658 178.733 176.094 -0.032 0.000 1.055 98 V CA 2.271 64.540 62.300 -0.052 0.000 1.049 98 V CB -0.788 31.004 31.823 -0.053 0.000 0.662 98 V HN 0.524 nan 8.190 nan 0.000 0.455 99 R N -0.611 119.873 120.500 -0.028 0.000 2.090 99 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 99 R C 2.259 178.553 176.300 -0.011 0.000 1.110 99 R CA 1.155 57.245 56.100 -0.017 0.000 0.973 99 R CB -0.306 29.983 30.300 -0.017 0.000 0.869 99 R HN 0.420 nan 8.270 nan 0.000 0.440 100 L N 0.136 121.351 121.223 -0.013 0.000 2.093 100 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 100 L C 2.248 179.115 176.870 -0.004 0.000 1.085 100 L CA 0.726 55.564 54.840 -0.004 0.000 0.755 100 L CB -0.229 41.828 42.059 -0.002 0.000 0.904 100 L HN 0.162 nan 8.230 nan 0.000 0.435 101 L N -0.772 120.443 121.223 -0.014 0.000 2.162 101 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 101 L C 0.720 177.591 176.870 0.001 0.000 1.086 101 L CA 1.087 55.920 54.840 -0.011 0.000 0.778 101 L CB 0.196 42.237 42.059 -0.031 0.000 0.928 101 L HN -0.019 nan 8.230 nan 0.000 0.446 102 L N 1.148 122.372 121.223 0.002 0.000 2.334 102 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 102 L C -2.115 174.767 176.870 0.020 0.000 1.036 102 L CA -1.969 52.881 54.840 0.017 0.000 0.807 102 L CB 0.819 42.890 42.059 0.020 0.000 1.231 102 L HN -0.018 nan 8.230 nan 0.000 0.438 103 P HA 0.169 nan 4.420 nan 0.000 0.278 103 P C 0.574 177.891 177.300 0.029 0.000 1.258 103 P CA -0.055 63.060 63.100 0.025 0.000 0.811 103 P CB 1.270 32.986 31.700 0.026 0.000 1.063 104 G N 2.251 111.066 108.800 0.023 0.000 3.271 104 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.325 104 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.325 104 G C 1.184 176.107 174.900 0.039 0.000 0.911 104 G CA 0.932 46.048 45.100 0.025 0.000 0.762 104 G HN 0.608 nan 8.290 nan 0.000 1.141 105 E N -0.125 120.113 120.200 0.063 0.000 2.204 105 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 105 E C 2.755 179.460 176.600 0.175 0.000 0.989 105 E CA 0.720 57.196 56.400 0.126 0.000 0.824 105 E CB -0.237 29.554 29.700 0.152 0.000 0.756 105 E HN 0.302 nan 8.360 nan 0.000 0.477 106 L N 0.854 122.142 121.223 0.107 0.000 2.083 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 106 L C 2.261 179.186 176.870 0.091 0.000 1.083 106 L CA 1.651 56.552 54.840 0.101 0.000 0.752 106 L CB -1.008 41.093 42.059 0.069 0.000 0.899 106 L HN 0.011 nan 8.230 nan 0.000 0.433 107 A N -1.064 121.789 122.820 0.054 0.000 1.877 107 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 107 A C 2.359 179.945 177.584 0.004 0.000 1.186 107 A CA 1.807 53.858 52.037 0.024 0.000 0.620 107 A CB -0.413 18.592 19.000 0.008 0.000 0.822 107 A HN 0.325 nan 8.150 nan 0.000 0.443 108 K N -0.738 119.650 120.400 -0.020 0.000 2.020 108 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 108 K C 2.055 178.556 176.600 -0.165 0.000 1.050 108 K CA 1.924 58.137 56.287 -0.123 0.000 0.929 108 K CB -0.373 32.002 32.500 -0.209 0.000 0.714 108 K HN 0.652 nan 8.250 nan 0.000 0.443 109 H N -0.642 118.427 119.070 -0.002 0.000 2.387 109 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 109 H C 2.001 177.326 175.328 -0.005 0.000 1.090 109 H CA 1.370 57.417 56.048 -0.003 0.000 1.332 109 H CB -0.113 29.649 29.762 -0.000 0.000 1.386 109 H HN 0.296 nan 8.280 nan 0.000 0.516 110 A N 0.769 123.648 122.820 0.098 0.000 1.898 110 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 110 A C 2.838 180.430 177.584 0.012 0.000 1.181 110 A CA 1.317 53.381 52.037 0.045 0.000 0.620 110 A CB -0.869 18.146 19.000 0.025 0.000 0.819 110 A HN 0.193 nan 8.150 nan 0.000 0.442 111 V N 0.297 120.208 119.914 -0.005 0.000 2.287 111 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 111 V C 3.024 179.106 176.094 -0.021 0.000 1.053 111 V CA 2.534 64.821 62.300 -0.022 0.000 1.027 111 V CB -0.652 31.151 31.823 -0.033 0.000 0.646 111 V HN 0.793 nan 8.190 nan 0.000 0.447 112 S N -0.748 114.936 115.700 -0.026 0.000 2.382 112 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 112 S C 1.906 176.509 174.600 0.004 0.000 1.027 112 S CA 1.807 59.995 58.200 -0.020 0.000 0.991 112 S CB -0.363 62.813 63.200 -0.041 0.000 0.823 112 S HN 0.699 nan 8.310 nan 0.000 0.469 113 E N 0.197 120.409 120.200 0.021 0.000 2.216 113 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 113 E C 2.144 178.749 176.600 0.008 0.000 0.988 113 E CA 0.668 57.082 56.400 0.023 0.000 0.834 113 E CB -0.437 29.284 29.700 0.035 0.000 0.772 113 E HN 0.729 nan 8.360 nan 0.000 0.479 114 G N 0.662 109.460 108.800 -0.003 0.000 2.394 114 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 114 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 114 G C 1.632 176.524 174.900 -0.013 0.000 1.176 114 G CA 1.029 46.119 45.100 -0.017 0.000 0.786 114 G HN 0.163 nan 8.290 nan 0.000 0.533 115 T N 0.465 115.013 114.554 -0.010 0.000 2.720 115 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 115 T C 2.214 176.919 174.700 0.008 0.000 1.037 115 T CA 1.575 63.672 62.100 -0.005 0.000 1.144 115 T CB -0.145 68.718 68.868 -0.008 0.000 0.864 115 T HN 0.370 nan 8.240 nan 0.000 0.444 116 K N 0.943 121.350 120.400 0.011 0.000 2.057 116 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 116 K C 2.455 179.074 176.600 0.031 0.000 1.049 116 K CA 1.253 57.552 56.287 0.020 0.000 0.931 116 K CB -0.275 32.237 32.500 0.019 0.000 0.714 116 K HN 0.298 nan 8.250 nan 0.000 0.440 117 A N 0.502 123.339 122.820 0.028 0.000 1.968 117 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 117 A C 2.148 179.777 177.584 0.075 0.000 1.169 117 A CA 1.123 53.187 52.037 0.044 0.000 0.638 117 A CB -0.302 18.711 19.000 0.021 0.000 0.812 117 A HN 0.170 nan 8.150 nan 0.000 0.446 118 V N -0.305 119.638 119.914 0.048 0.000 2.358 118 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 118 V C 2.730 178.898 176.094 0.123 0.000 1.047 118 V CA 2.408 64.754 62.300 0.077 0.000 1.035 118 V CB -1.145 30.692 31.823 0.023 0.000 0.658 118 V HN 0.589 nan 8.190 nan 0.000 0.452 119 T N -0.257 114.340 114.554 0.072 0.000 2.708 119 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 119 T C 1.945 176.681 174.700 0.059 0.000 1.037 119 T CA 1.948 64.081 62.100 0.056 0.000 1.146 119 T CB -0.196 68.691 68.868 0.032 0.000 0.865 119 T HN 0.466 nan 8.240 nan 0.000 0.435 120 K N -0.077 120.364 120.400 0.068 0.000 2.057 120 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 120 K C 2.231 178.869 176.600 0.063 0.000 1.050 120 K CA 1.083 57.403 56.287 0.054 0.000 0.935 120 K CB -0.328 32.206 32.500 0.055 0.000 0.715 120 K HN 0.414 nan 8.250 nan 0.000 0.439 121 Y N 1.816 122.116 120.300 -0.001 0.000 2.207 121 Y HA -0.228 4.322 4.550 -0.000 0.000 0.287 121 Y C 2.185 178.084 175.900 -0.001 0.000 1.156 121 Y CA 2.352 60.451 58.100 -0.001 0.000 1.182 121 Y CB -0.405 38.053 38.460 -0.002 0.000 0.979 121 Y HN 0.263 nan 8.280 nan 0.000 0.521 122 T N -2.918 111.648 114.554 0.020 0.000 3.067 122 T HA -0.066 4.284 4.350 -0.000 0.000 0.261 122 T C 1.842 176.494 174.700 -0.080 0.000 1.110 122 T CA 0.670 62.739 62.100 -0.051 0.000 1.113 122 T CB -0.774 68.132 68.868 0.064 0.000 0.917 122 T HN 0.406 nan 8.240 nan 0.000 0.499 123 S N 0.538 116.204 115.700 -0.056 0.000 2.603 123 S HA 0.170 4.640 4.470 -0.000 0.000 0.229 123 S C 0.842 175.395 174.600 -0.079 0.000 0.972 123 S CA -0.230 57.942 58.200 -0.048 0.000 0.935 123 S CB -0.434 62.751 63.200 -0.025 0.000 0.769 123 S HN 0.438 nan 8.310 nan 0.000 0.536 124 S N 1.084 116.698 115.700 -0.144 0.000 2.638 124 S HA 0.566 5.036 4.470 -0.000 0.000 0.298 124 S C -0.275 174.214 174.600 -0.185 0.000 1.111 124 S CA -0.904 57.194 58.200 -0.170 0.000 1.027 124 S CB 1.109 64.171 63.200 -0.230 0.000 1.064 124 S HN 0.504 nan 8.310 nan 0.000 0.525 125 K N 0.000 120.318 120.400 -0.137 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 125 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543