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 3ouf_1_A DATA FIRST_RESID 21 DATA SEQUENCE DKEFQVLFVL TILTLISGTI FYSTVEGLRP IDALYFSVVT LTTVGYGDFS DATA SEQUENCE PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV NVQLPSILSN LVP 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.373 176.300 0.121 0.000 2.045 21 D CA 0.000 54.033 54.000 0.054 0.000 0.868 21 D CB 0.000 40.806 40.800 0.011 0.000 0.688 22 K N 1.407 121.860 120.400 0.088 0.000 2.211 22 K HA -0.048 4.262 4.320 -0.016 0.000 0.203 22 K C 1.796 178.465 176.600 0.114 0.000 1.050 22 K CA 1.037 57.380 56.287 0.092 0.000 0.945 22 K CB -0.090 32.446 32.500 0.060 0.000 0.732 22 K HN 0.512 nan 8.250 nan 0.000 0.451 23 E N 0.008 120.280 120.200 0.119 0.000 2.072 23 E HA -0.173 4.167 4.350 -0.016 0.000 0.191 23 E C 1.858 178.557 176.600 0.166 0.000 0.985 23 E CA 0.763 57.235 56.400 0.121 0.000 0.801 23 E CB -0.150 29.614 29.700 0.106 0.000 0.750 23 E HN 0.223 nan 8.360 nan 0.000 0.452 24 F N 1.660 121.647 119.950 0.062 0.000 2.171 24 F HA -0.155 4.362 4.527 -0.017 0.000 0.300 24 F C 2.201 178.115 175.800 0.190 0.000 1.090 24 F CA 1.584 59.642 58.000 0.096 0.000 1.293 24 F CB -0.021 38.987 39.000 0.014 0.000 1.013 24 F HN 0.035 nan 8.300 nan 0.000 0.486 25 Q N -0.294 119.649 119.800 0.239 0.000 2.119 25 Q HA -0.149 4.181 4.340 -0.016 0.000 0.201 25 Q C 2.330 178.406 176.000 0.128 0.000 0.972 25 Q CA 1.793 57.689 55.803 0.155 0.000 0.847 25 Q CB -0.408 28.413 28.738 0.137 0.000 0.903 25 Q HN 0.367 nan 8.270 nan 0.000 0.433 26 V N 1.173 121.147 119.914 0.101 0.000 2.358 26 V HA -0.235 3.875 4.120 -0.016 0.000 0.246 26 V C 2.158 178.285 176.094 0.056 0.000 1.047 26 V CA 1.454 63.799 62.300 0.075 0.000 1.035 26 V CB -0.456 31.406 31.823 0.064 0.000 0.658 26 V HN 0.337 nan 8.190 nan 0.000 0.452 27 L N -1.353 119.910 121.223 0.066 0.000 2.141 27 L HA -0.142 4.188 4.340 -0.016 0.000 0.209 27 L C 2.345 179.212 176.870 -0.006 0.000 1.094 27 L CA 1.527 56.415 54.840 0.079 0.000 0.763 27 L CB -0.560 41.607 42.059 0.180 0.000 0.908 27 L HN 0.348 nan 8.230 nan 0.000 0.437 28 F N 0.483 120.315 119.950 -0.197 0.000 2.075 28 F HA -0.228 4.289 4.527 -0.016 0.000 0.297 28 F C 2.302 177.916 175.800 -0.309 0.000 1.113 28 F CA 1.762 59.523 58.000 -0.399 0.000 1.218 28 F CB -0.307 38.531 39.000 -0.270 0.000 0.984 28 F HN -0.270 nan 8.300 nan 0.000 0.472 29 V N 0.866 120.786 119.914 0.010 0.000 2.287 29 V HA -0.325 3.785 4.120 -0.016 0.000 0.248 29 V C 2.514 178.519 176.094 -0.149 0.000 1.053 29 V CA 2.084 64.350 62.300 -0.056 0.000 1.027 29 V CB -0.839 31.016 31.823 0.053 0.000 0.646 29 V HN 0.397 nan 8.190 nan 0.000 0.447 30 L N -0.360 120.794 121.223 -0.115 0.000 2.042 30 L HA -0.203 4.127 4.340 -0.016 0.000 0.210 30 L C 2.636 179.395 176.870 -0.186 0.000 1.076 30 L CA 2.062 56.836 54.840 -0.110 0.000 0.749 30 L CB -0.910 41.111 42.059 -0.063 0.000 0.893 30 L HN 0.360 nan 8.230 nan 0.000 0.432 31 T N -0.134 114.229 114.554 -0.318 0.000 2.777 31 T HA -0.113 4.228 4.350 -0.016 0.000 0.266 31 T C 1.970 176.439 174.700 -0.385 0.000 1.040 31 T CA 0.956 62.809 62.100 -0.412 0.000 1.141 31 T CB -0.030 68.392 68.868 -0.744 0.000 0.868 31 T HN 0.086 nan 8.240 nan 0.000 0.444 32 I N 1.218 121.509 120.570 -0.465 0.000 2.163 32 I HA -0.112 4.048 4.170 -0.016 0.000 0.243 32 I C 2.375 178.381 176.117 -0.185 0.000 1.085 32 I CA 1.403 62.483 61.300 -0.367 0.000 1.347 32 I CB -1.162 36.595 38.000 -0.405 0.000 1.044 32 I HN 0.283 nan 8.210 nan 0.000 0.408 33 L N 0.032 121.170 121.223 -0.141 0.000 2.042 33 L HA -0.226 4.105 4.340 -0.016 0.000 0.210 33 L C 2.561 179.423 176.870 -0.014 0.000 1.076 33 L CA 1.563 56.367 54.840 -0.060 0.000 0.749 33 L CB -0.979 41.055 42.059 -0.042 0.000 0.893 33 L HN 0.250 nan 8.230 nan 0.000 0.432 34 T N 0.238 114.773 114.554 -0.031 0.000 2.746 34 T HA -0.140 4.200 4.350 -0.016 0.000 0.267 34 T C 1.963 176.755 174.700 0.152 0.000 1.039 34 T CA 1.171 63.301 62.100 0.050 0.000 1.142 34 T CB -0.198 68.633 68.868 -0.062 0.000 0.866 34 T HN 0.202 nan 8.240 nan 0.000 0.444 35 L N 0.199 121.445 121.223 0.038 0.000 2.141 35 L HA 0.036 4.366 4.340 -0.016 0.000 0.209 35 L C 2.401 179.320 176.870 0.082 0.000 1.094 35 L CA 0.959 55.846 54.840 0.080 0.000 0.763 35 L CB -0.543 41.491 42.059 -0.041 0.000 0.908 35 L HN 0.275 nan 8.230 nan 0.000 0.437 36 I N -0.960 119.627 120.570 0.029 0.000 2.315 36 I HA -0.282 3.878 4.170 -0.016 0.000 0.248 36 I C 2.826 178.967 176.117 0.039 0.000 1.117 36 I CA 1.197 62.509 61.300 0.020 0.000 1.404 36 I CB -0.235 37.761 38.000 -0.006 0.000 1.071 36 I HN 0.213 nan 8.210 nan 0.000 0.419 37 S N 0.856 116.601 115.700 0.074 0.000 2.356 37 S HA -0.138 4.322 4.470 -0.016 0.000 0.223 37 S C 2.132 176.735 174.600 0.005 0.000 1.032 37 S CA 1.705 59.948 58.200 0.071 0.000 1.005 37 S CB -0.617 62.678 63.200 0.158 0.000 0.867 37 S HN 0.545 nan 8.310 nan 0.000 0.449 38 G N 0.217 109.045 108.800 0.046 0.000 2.418 38 G HA2 -0.153 3.797 3.960 -0.016 0.000 0.217 38 G HA3 -0.153 3.797 3.960 -0.016 0.000 0.217 38 G C 1.517 176.466 174.900 0.082 0.000 1.158 38 G CA 1.475 46.523 45.100 -0.087 0.000 0.771 38 G HN 0.559 nan 8.290 nan 0.000 0.545 39 T N 1.381 115.997 114.554 0.104 0.000 2.708 39 T HA -0.070 4.270 4.350 -0.016 0.000 0.266 39 T C 2.383 177.084 174.700 0.000 0.000 1.037 39 T CA 1.088 63.238 62.100 0.084 0.000 1.146 39 T CB -0.162 68.736 68.868 0.049 0.000 0.865 39 T HN 0.253 nan 8.240 nan 0.000 0.435 40 I N 0.096 120.639 120.570 -0.045 0.000 2.179 40 I HA -0.115 4.045 4.170 -0.016 0.000 0.242 40 I C 2.130 178.119 176.117 -0.215 0.000 1.088 40 I CA 1.320 62.559 61.300 -0.102 0.000 1.357 40 I CB -0.384 37.569 38.000 -0.078 0.000 1.051 40 I HN 0.149 nan 8.210 nan 0.000 0.409 41 F N 1.242 120.911 119.950 -0.468 0.000 2.051 41 F HA -0.290 4.226 4.527 -0.018 0.000 0.296 41 F C 2.374 177.768 175.800 -0.676 0.000 1.122 41 F CA 1.747 59.271 58.000 -0.794 0.000 1.201 41 F CB -0.620 37.452 39.000 -1.546 0.000 0.978 41 F HN -0.037 nan 8.300 nan 0.000 0.472 42 Y N 0.227 120.388 120.300 -0.232 0.000 2.352 42 Y HA -0.201 4.342 4.550 -0.013 0.000 0.292 42 Y C 2.874 178.611 175.900 -0.271 0.000 1.136 42 Y CA 1.007 58.979 58.100 -0.213 0.000 1.227 42 Y CB -0.690 37.803 38.460 0.056 0.000 0.991 42 Y HN 0.205 nan 8.280 nan 0.000 0.545 43 S N -1.490 114.149 115.700 -0.100 0.000 2.406 43 S HA -0.132 4.328 4.470 -0.016 0.000 0.228 43 S C 1.780 176.267 174.600 -0.189 0.000 1.020 43 S CA 1.432 59.564 58.200 -0.114 0.000 0.965 43 S CB -0.732 62.418 63.200 -0.083 0.000 0.798 43 S HN 0.317 nan 8.310 nan 0.000 0.488 44 T N 2.062 116.435 114.554 -0.302 0.000 2.781 44 T HA 0.128 4.468 4.350 -0.016 0.000 0.252 44 T C 1.954 176.414 174.700 -0.401 0.000 1.039 44 T CA 1.220 63.124 62.100 -0.327 0.000 1.147 44 T CB -0.477 68.175 68.868 -0.361 0.000 0.865 44 T HN 0.245 nan 8.240 nan 0.000 0.423 45 V N 1.558 121.053 119.914 -0.698 0.000 2.488 45 V HA -0.000 4.110 4.120 -0.016 0.000 0.246 45 V C 2.243 178.099 176.094 -0.397 0.000 1.046 45 V CA 1.315 63.196 62.300 -0.699 0.000 1.053 45 V CB -0.342 30.628 31.823 -1.421 0.000 0.679 45 V HN 0.383 nan 8.190 nan 0.000 0.458 46 E N -0.165 119.839 120.200 -0.327 0.000 2.474 46 E HA 0.184 4.524 4.350 -0.016 0.000 0.195 46 E C 1.689 178.232 176.600 -0.095 0.000 1.039 46 E CA 0.690 57.014 56.400 -0.126 0.000 0.881 46 E CB 0.375 30.069 29.700 -0.009 0.000 0.970 46 E HN 0.590 nan 8.360 nan 0.000 0.486 47 G N 1.949 110.673 108.800 -0.127 0.000 2.225 47 G HA2 -0.297 3.653 3.960 -0.016 0.000 0.267 47 G HA3 -0.297 3.653 3.960 -0.016 0.000 0.267 47 G C 0.304 175.171 174.900 -0.055 0.000 1.024 47 G CA 0.426 45.475 45.100 -0.085 0.000 0.784 47 G HN 0.206 nan 8.290 nan 0.000 0.507 48 L N -0.551 120.633 121.223 -0.065 0.000 2.418 48 L HA 0.461 4.791 4.340 -0.016 0.000 0.265 48 L C 1.506 178.338 176.870 -0.064 0.000 1.143 48 L CA -0.988 53.812 54.840 -0.066 0.000 0.809 48 L CB 0.566 42.541 42.059 -0.140 0.000 1.124 48 L HN 0.131 nan 8.230 nan 0.000 0.456 49 R N 1.840 122.307 120.500 -0.056 0.000 2.643 49 R HA 0.054 4.384 4.340 -0.016 0.000 0.270 49 R C -1.557 174.711 176.300 -0.053 0.000 1.061 49 R CA -1.332 54.742 56.100 -0.044 0.000 1.107 49 R CB 0.198 30.481 30.300 -0.028 0.000 0.999 49 R HN 0.360 nan 8.270 nan 0.000 0.460 50 P HA -0.227 nan 4.420 nan 0.000 0.216 50 P C 1.163 178.455 177.300 -0.013 0.000 1.154 50 P CA 1.087 64.174 63.100 -0.023 0.000 0.865 50 P CB 0.066 31.755 31.700 -0.019 0.000 0.789 51 I N -0.253 120.306 120.570 -0.018 0.000 2.226 51 I HA -0.216 3.944 4.170 -0.016 0.000 0.245 51 I C 1.401 177.512 176.117 -0.009 0.000 1.100 51 I CA 1.896 63.192 61.300 -0.006 0.000 1.374 51 I CB -0.827 37.164 38.000 -0.016 0.000 1.057 51 I HN -0.157 nan 8.210 nan 0.000 0.413 52 D N 0.664 121.009 120.400 -0.092 0.000 2.178 52 D HA -0.085 4.545 4.640 -0.016 0.000 0.202 52 D C 2.235 178.414 176.300 -0.200 0.000 0.974 52 D CA 1.386 55.232 54.000 -0.257 0.000 0.841 52 D CB -0.213 40.259 40.800 -0.547 0.000 0.953 52 D HN 0.487 nan 8.370 nan 0.000 0.478 53 A N 0.784 123.551 122.820 -0.087 0.000 1.898 53 A HA -0.119 4.191 4.320 -0.016 0.000 0.216 53 A C 2.147 179.818 177.584 0.144 0.000 1.181 53 A CA 0.870 52.941 52.037 0.057 0.000 0.620 53 A CB -0.596 18.457 19.000 0.089 0.000 0.819 53 A HN 0.240 nan 8.150 nan 0.000 0.442 54 L N -1.367 119.916 121.223 0.101 0.000 2.027 54 L HA -0.129 4.202 4.340 -0.016 0.000 0.206 54 L C 2.342 179.283 176.870 0.119 0.000 1.074 54 L CA 2.512 57.415 54.840 0.105 0.000 0.745 54 L CB -0.994 41.108 42.059 0.073 0.000 0.898 54 L HN 0.541 nan 8.230 nan 0.000 0.433 55 Y N -0.837 119.468 120.300 0.007 0.000 2.128 55 Y HA -0.354 4.183 4.550 -0.022 0.000 0.284 55 Y C 2.341 178.280 175.900 0.066 0.000 1.154 55 Y CA 2.211 60.331 58.100 0.034 0.000 1.149 55 Y CB -0.602 37.877 38.460 0.032 0.000 0.976 55 Y HN 0.306 nan 8.280 nan 0.000 0.505 56 F N 0.732 120.535 119.950 -0.246 0.000 2.134 56 F HA -0.160 4.358 4.527 -0.015 0.000 0.299 56 F C 2.361 178.039 175.800 -0.204 0.000 1.097 56 F CA 1.876 59.679 58.000 -0.327 0.000 1.264 56 F CB -0.872 37.922 39.000 -0.342 0.000 1.001 56 F HN 0.039 nan 8.300 nan 0.000 0.479 57 S N -0.055 115.533 115.700 -0.186 0.000 2.368 57 S HA -0.164 4.296 4.470 -0.016 0.000 0.225 57 S C 2.224 176.743 174.600 -0.135 0.000 1.030 57 S CA 1.395 59.567 58.200 -0.046 0.000 0.999 57 S CB -0.649 62.715 63.200 0.273 0.000 0.844 57 S HN 0.269 nan 8.310 nan 0.000 0.459 58 V N 1.285 121.110 119.914 -0.147 0.000 2.307 58 V HA -0.104 4.006 4.120 -0.016 0.000 0.245 58 V C 2.289 178.230 176.094 -0.255 0.000 1.045 58 V CA 1.286 63.486 62.300 -0.167 0.000 1.024 58 V CB -0.666 31.099 31.823 -0.097 0.000 0.651 58 V HN 0.333 nan 8.190 nan 0.000 0.449 59 V N -0.062 119.636 119.914 -0.360 0.000 2.490 59 V HA -0.257 3.853 4.120 -0.016 0.000 0.250 59 V C 2.488 178.347 176.094 -0.391 0.000 1.061 59 V CA 2.522 64.574 62.300 -0.414 0.000 1.064 59 V CB -0.824 30.691 31.823 -0.513 0.000 0.670 59 V HN 0.624 nan 8.190 nan 0.000 0.461 60 T N 0.116 114.388 114.554 -0.471 0.000 2.735 60 T HA 0.002 4.342 4.350 -0.016 0.000 0.256 60 T C 1.812 176.357 174.700 -0.258 0.000 1.042 60 T CA 1.192 63.042 62.100 -0.416 0.000 1.147 60 T CB -0.209 68.304 68.868 -0.592 0.000 0.865 60 T HN 0.293 nan 8.240 nan 0.000 0.421 61 L N 1.628 122.701 121.223 -0.250 0.000 2.275 61 L HA -0.028 4.303 4.340 -0.016 0.000 0.215 61 L C 2.599 179.397 176.870 -0.119 0.000 1.119 61 L CA 1.220 55.929 54.840 -0.218 0.000 0.790 61 L CB -0.909 40.972 42.059 -0.298 0.000 0.919 61 L HN 0.450 nan 8.230 nan 0.000 0.443 62 T N -4.996 109.463 114.554 -0.159 0.000 3.107 62 T HA -0.011 4.330 4.350 -0.016 0.000 0.249 62 T C 1.172 175.924 174.700 0.087 0.000 1.096 62 T CA 0.635 62.650 62.100 -0.142 0.000 1.012 62 T CB -0.263 68.472 68.868 -0.221 0.000 0.977 62 T HN 0.448 nan 8.240 nan 0.000 0.527 63 T N -1.402 113.152 114.554 0.001 0.000 5.334 63 T HA -0.257 4.083 4.350 -0.016 0.000 0.288 63 T C 1.049 175.692 174.700 -0.096 0.000 1.733 63 T CA 0.714 62.792 62.100 -0.037 0.000 2.925 63 T CB -2.787 66.085 68.868 0.005 0.000 1.649 63 T HN 0.355 nan 8.240 nan 0.000 1.007 64 V N 1.302 121.109 119.914 -0.180 0.000 2.270 64 V HA 0.258 4.368 4.120 -0.016 0.000 0.245 64 V C 2.605 178.513 176.094 -0.311 0.000 1.043 64 V CA 1.927 64.053 62.300 -0.291 0.000 1.014 64 V CB -1.402 30.117 31.823 -0.506 0.000 0.645 64 V HN 1.948 nan 8.190 nan 0.000 0.447 65 G N -0.695 107.916 108.800 -0.314 0.000 2.359 65 G HA2 -0.315 3.636 3.960 -0.016 0.000 0.298 65 G HA3 -0.315 3.636 3.960 -0.016 0.000 0.298 65 G C 0.172 175.043 174.900 -0.049 0.000 1.030 65 G CA 0.715 45.720 45.100 -0.159 0.000 1.149 65 G HN 0.438 nan 8.290 nan 0.000 0.512 66 Y N -0.347 119.980 120.300 0.045 0.000 2.151 66 Y HA 0.087 4.627 4.550 -0.017 0.000 0.284 66 Y C 2.766 178.711 175.900 0.074 0.000 1.166 66 Y CA 1.838 59.980 58.100 0.069 0.000 1.163 66 Y CB -0.413 38.111 38.460 0.106 0.000 0.974 66 Y HN 1.407 nan 8.280 nan 0.000 0.511 67 G N -0.320 108.645 108.800 0.275 0.000 2.157 67 G HA2 -0.309 3.641 3.960 -0.016 0.000 0.239 67 G HA3 -0.309 3.641 3.960 -0.016 0.000 0.239 67 G C 0.751 175.718 174.900 0.112 0.000 0.982 67 G CA 0.547 45.757 45.100 0.182 0.000 0.650 67 G HN 0.480 nan 8.290 nan 0.000 0.527 68 D N -0.327 120.155 120.400 0.137 0.000 2.264 68 D HA 0.134 4.764 4.640 -0.016 0.000 0.208 68 D C 0.650 176.707 176.300 -0.405 0.000 0.966 68 D CA 0.801 54.736 54.000 -0.107 0.000 0.864 68 D CB -0.127 40.633 40.800 -0.068 0.000 0.933 68 D HN 0.362 nan 8.370 nan 0.000 0.499 69 F N 0.102 120.102 119.950 0.084 0.000 2.565 69 F HA 0.500 5.031 4.527 0.007 0.000 0.313 69 F C -0.051 175.590 175.800 -0.266 0.000 1.091 69 F CA -0.869 57.039 58.000 -0.152 0.000 0.915 69 F CB 2.452 41.311 39.000 -0.235 0.000 1.208 69 F HN -0.114 nan 8.300 nan 0.000 0.453 70 S N 1.744 117.301 115.700 -0.239 0.000 2.543 70 S HA 0.621 5.081 4.470 -0.016 0.000 0.274 70 S C -3.366 171.135 174.600 -0.166 0.000 1.149 70 S CA -1.433 56.675 58.200 -0.154 0.000 0.866 70 S CB 1.994 65.225 63.200 0.051 0.000 1.111 70 S HN 0.327 nan 8.310 nan 0.000 0.457 71 P HA 0.233 nan 4.420 nan 0.000 0.267 71 P C -0.391 176.961 177.300 0.087 0.000 1.205 71 P CA -0.042 63.112 63.100 0.090 0.000 0.765 71 P CB 0.667 32.544 31.700 0.294 0.000 0.828 72 Q N 0.506 120.347 119.800 0.068 0.000 2.378 72 Q HA 0.061 4.391 4.340 -0.016 0.000 0.216 72 Q C 0.888 176.939 176.000 0.085 0.000 0.892 72 Q CA 0.459 56.299 55.803 0.061 0.000 0.931 72 Q CB 0.291 29.047 28.738 0.031 0.000 1.086 72 Q HN 0.617 nan 8.270 nan 0.000 0.528 73 T N -1.845 112.777 114.554 0.114 0.000 2.934 73 T HA 0.170 4.510 4.350 -0.016 0.000 0.283 73 T C 0.369 175.187 174.700 0.198 0.000 1.005 73 T CA -0.714 61.470 62.100 0.140 0.000 1.041 73 T CB 1.468 70.422 68.868 0.143 0.000 1.042 73 T HN -0.198 nan 8.240 nan 0.000 0.505 74 D N 0.057 120.572 120.400 0.192 0.000 2.178 74 D HA -0.025 4.605 4.640 -0.016 0.000 0.202 74 D C 1.417 177.908 176.300 0.317 0.000 0.974 74 D CA 0.838 54.960 54.000 0.203 0.000 0.841 74 D CB -0.303 40.581 40.800 0.140 0.000 0.953 74 D HN 0.670 nan 8.370 nan 0.000 0.478 75 F N 1.131 121.174 119.950 0.155 0.000 2.102 75 F HA -0.168 4.349 4.527 -0.017 0.000 0.298 75 F C 2.256 178.277 175.800 0.368 0.000 1.105 75 F CA 1.153 59.284 58.000 0.219 0.000 1.239 75 F CB 0.096 39.198 39.000 0.170 0.000 0.991 75 F HN 0.013 nan 8.300 nan 0.000 0.474 76 G N 0.206 109.309 108.800 0.504 0.000 2.422 76 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.218 76 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.218 76 G C 1.556 176.748 174.900 0.486 0.000 1.146 76 G CA 0.670 46.092 45.100 0.537 0.000 0.769 76 G HN 0.287 nan 8.290 nan 0.000 0.547 77 K N -0.146 120.471 120.400 0.362 0.000 2.057 77 K HA 0.096 4.407 4.320 -0.016 0.000 0.206 77 K C 2.406 179.166 176.600 0.267 0.000 1.050 77 K CA 0.802 57.262 56.287 0.288 0.000 0.935 77 K CB -0.195 32.433 32.500 0.212 0.000 0.715 77 K HN 0.312 nan 8.250 nan 0.000 0.439 78 I N 0.211 120.950 120.570 0.282 0.000 2.202 78 I HA -0.261 3.899 4.170 -0.016 0.000 0.242 78 I C 2.212 178.451 176.117 0.205 0.000 1.091 78 I CA 1.120 62.557 61.300 0.229 0.000 1.368 78 I CB -0.225 37.912 38.000 0.229 0.000 1.058 78 I HN 0.079 nan 8.210 nan 0.000 0.410 79 F N 1.707 121.700 119.950 0.071 0.000 2.134 79 F HA -0.256 4.260 4.527 -0.018 0.000 0.299 79 F C 2.519 178.270 175.800 -0.082 0.000 1.097 79 F CA 2.012 59.890 58.000 -0.204 0.000 1.264 79 F CB -0.495 37.925 39.000 -0.966 0.000 1.001 79 F HN -0.063 nan 8.300 nan 0.000 0.479 80 T N 1.557 116.225 114.554 0.190 0.000 2.720 80 T HA -0.196 4.144 4.350 -0.016 0.000 0.268 80 T C 2.087 176.847 174.700 0.100 0.000 1.037 80 T CA 1.926 64.174 62.100 0.247 0.000 1.144 80 T CB -0.477 68.638 68.868 0.411 0.000 0.864 80 T HN 0.297 nan 8.240 nan 0.000 0.444 81 I N 0.693 121.328 120.570 0.107 0.000 2.163 81 I HA -0.170 3.991 4.170 -0.016 0.000 0.243 81 I C 2.251 178.462 176.117 0.157 0.000 1.085 81 I CA 1.384 62.766 61.300 0.136 0.000 1.347 81 I CB -0.387 37.717 38.000 0.172 0.000 1.044 81 I HN 0.209 nan 8.210 nan 0.000 0.408 82 L N -0.908 120.334 121.223 0.032 0.000 2.093 82 L HA -0.232 4.098 4.340 -0.016 0.000 0.208 82 L C 2.625 179.440 176.870 -0.092 0.000 1.085 82 L CA 1.397 56.229 54.840 -0.013 0.000 0.755 82 L CB -0.764 41.230 42.059 -0.108 0.000 0.904 82 L HN 0.247 nan 8.230 nan 0.000 0.435 83 Y N 0.800 120.810 120.300 -0.484 0.000 2.181 83 Y HA -0.277 4.262 4.550 -0.018 0.000 0.288 83 Y C 2.514 178.280 175.900 -0.224 0.000 1.146 83 Y CA 1.481 59.280 58.100 -0.502 0.000 1.164 83 Y CB 0.070 38.097 38.460 -0.722 0.000 0.982 83 Y HN 0.009 nan 8.280 nan 0.000 0.515 84 I N -0.955 119.525 120.570 -0.149 0.000 2.142 84 I HA -0.345 3.815 4.170 -0.016 0.000 0.240 84 I C 1.928 177.897 176.117 -0.247 0.000 1.078 84 I CA 1.413 62.563 61.300 -0.250 0.000 1.343 84 I CB -0.534 37.310 38.000 -0.261 0.000 1.046 84 I HN 0.150 nan 8.210 nan 0.000 0.405 85 F N 0.695 120.572 119.950 -0.121 0.000 2.161 85 F HA -0.199 4.319 4.527 -0.015 0.000 0.300 85 F C 2.292 178.025 175.800 -0.111 0.000 1.089 85 F CA 1.555 59.495 58.000 -0.100 0.000 1.282 85 F CB -0.380 38.573 39.000 -0.078 0.000 1.010 85 F HN -0.010 nan 8.300 nan 0.000 0.485 86 I N -1.616 118.975 120.570 0.035 0.000 2.852 86 I HA -0.010 4.150 4.170 -0.016 0.000 0.264 86 I C 2.512 178.562 176.117 -0.111 0.000 1.179 86 I CA 1.006 62.287 61.300 -0.030 0.000 1.480 86 I CB -0.733 37.242 38.000 -0.042 0.000 1.111 86 I HN 0.119 nan 8.210 nan 0.000 0.441 87 G N 0.870 109.527 108.800 -0.240 0.000 2.545 87 G HA2 0.019 3.969 3.960 -0.016 0.000 0.212 87 G HA3 0.019 3.969 3.960 -0.016 0.000 0.212 87 G C 1.658 176.442 174.900 -0.194 0.000 1.144 87 G CA 0.010 44.921 45.100 -0.316 0.000 0.813 87 G HN 0.173 nan 8.290 nan 0.000 0.531 88 I N 1.581 122.067 120.570 -0.141 0.000 2.208 88 I HA -0.162 3.998 4.170 -0.016 0.000 0.245 88 I C 3.045 179.234 176.117 0.121 0.000 1.097 88 I CA 1.188 62.500 61.300 0.019 0.000 1.363 88 I CB -0.400 37.581 38.000 -0.032 0.000 1.051 88 I HN 0.247 nan 8.210 nan 0.000 0.413 89 G N 1.738 110.559 108.800 0.036 0.000 2.446 89 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.217 89 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.217 89 G C 1.702 176.647 174.900 0.075 0.000 1.168 89 G CA 1.229 46.361 45.100 0.055 0.000 0.771 89 G HN 0.501 nan 8.290 nan 0.000 0.551 90 L N -0.391 120.847 121.223 0.025 0.000 2.109 90 L HA 0.139 4.469 4.340 -0.016 0.000 0.207 90 L C 2.615 179.505 176.870 0.033 0.000 1.086 90 L CA 1.109 55.961 54.840 0.021 0.000 0.760 90 L CB -0.699 41.343 42.059 -0.029 0.000 0.910 90 L HN 0.010 nan 8.230 nan 0.000 0.437 91 V N 0.023 119.923 119.914 -0.022 0.000 2.295 91 V HA -0.263 3.848 4.120 -0.016 0.000 0.246 91 V C 2.400 178.454 176.094 -0.068 0.000 1.049 91 V CA 2.221 64.468 62.300 -0.088 0.000 1.024 91 V CB -0.784 30.913 31.823 -0.211 0.000 0.648 91 V HN 0.426 nan 8.190 nan 0.000 0.447 92 F N 0.924 120.888 119.950 0.024 0.000 2.407 92 F HA 0.074 4.590 4.527 -0.018 0.000 0.299 92 F C 2.232 178.079 175.800 0.079 0.000 1.097 92 F CA 1.124 59.148 58.000 0.040 0.000 1.422 92 F CB -0.790 38.203 39.000 -0.011 0.000 1.067 92 F HN 0.189 nan 8.300 nan 0.000 0.539 93 G N -0.624 108.306 108.800 0.216 0.000 2.394 93 G HA2 -0.292 3.658 3.960 -0.016 0.000 0.215 93 G HA3 -0.292 3.658 3.960 -0.016 0.000 0.215 93 G C 1.612 176.624 174.900 0.186 0.000 1.165 93 G CA 0.533 45.744 45.100 0.184 0.000 0.784 93 G HN 0.391 nan 8.290 nan 0.000 0.535 94 F N 1.316 121.276 119.950 0.016 0.000 2.146 94 F HA 0.047 4.564 4.527 -0.017 0.000 0.298 94 F C 2.402 178.219 175.800 0.028 0.000 1.096 94 F CA 1.100 59.083 58.000 -0.029 0.000 1.275 94 F CB -0.073 38.855 39.000 -0.120 0.000 1.008 94 F HN 0.079 nan 8.300 nan 0.000 0.480 95 I N -0.190 120.377 120.570 -0.006 0.000 2.226 95 I HA -0.338 3.822 4.170 -0.016 0.000 0.245 95 I C 2.465 178.557 176.117 -0.041 0.000 1.100 95 I CA 1.808 63.055 61.300 -0.088 0.000 1.374 95 I CB -0.749 37.210 38.000 -0.069 0.000 1.057 95 I HN 0.252 nan 8.210 nan 0.000 0.413 96 H N 1.725 120.783 119.070 -0.019 0.000 2.293 96 H HA -0.149 4.397 4.556 -0.017 0.000 0.300 96 H C 2.139 177.453 175.328 -0.023 0.000 1.082 96 H CA 1.714 57.767 56.048 0.009 0.000 1.308 96 H CB 0.099 29.892 29.762 0.051 0.000 1.375 96 H HN -0.045 nan 8.280 nan 0.000 0.495 97 K N 0.147 120.491 120.400 -0.094 0.000 2.147 97 K HA -0.101 4.209 4.320 -0.016 0.000 0.205 97 K C 2.298 178.850 176.600 -0.079 0.000 1.049 97 K CA 0.949 57.175 56.287 -0.100 0.000 0.936 97 K CB -0.692 31.840 32.500 0.053 0.000 0.722 97 K HN 0.317 nan 8.250 nan 0.000 0.446 98 L N 0.902 122.036 121.223 -0.149 0.000 2.046 98 L HA -0.077 4.253 4.340 -0.016 0.000 0.208 98 L C 2.113 178.898 176.870 -0.142 0.000 1.077 98 L CA 2.006 56.785 54.840 -0.102 0.000 0.747 98 L CB -0.702 41.182 42.059 -0.292 0.000 0.896 98 L HN 0.112 nan 8.230 nan 0.000 0.432 99 A N -1.418 121.315 122.820 -0.145 0.000 1.929 99 A HA -0.021 4.290 4.320 -0.016 0.000 0.216 99 A C 2.130 179.625 177.584 -0.148 0.000 1.176 99 A CA 1.646 53.613 52.037 -0.117 0.000 0.628 99 A CB -0.719 18.240 19.000 -0.069 0.000 0.816 99 A HN 0.313 nan 8.150 nan 0.000 0.444 100 V N 0.208 119.984 119.914 -0.230 0.000 2.599 100 V HA -0.101 4.009 4.120 -0.016 0.000 0.245 100 V C 1.595 177.590 176.094 -0.165 0.000 1.046 100 V CA 1.762 63.928 62.300 -0.223 0.000 1.065 100 V CB -0.744 30.855 31.823 -0.374 0.000 0.703 100 V HN 0.614 nan 8.190 nan 0.000 0.464 101 N N -0.971 117.629 118.700 -0.167 0.000 2.236 101 N HA 0.135 4.865 4.740 -0.016 0.000 0.196 101 N C 0.988 176.371 175.510 -0.212 0.000 1.114 101 N CA 0.178 53.139 53.050 -0.148 0.000 0.859 101 N CB 1.246 39.674 38.487 -0.098 0.000 0.982 101 N HN 0.279 nan 8.380 nan 0.000 0.493 102 V N 0.019 119.790 119.914 -0.238 0.000 3.279 102 V HA -0.001 4.109 4.120 -0.016 0.000 0.213 102 V C 1.732 177.718 176.094 -0.181 0.000 1.335 102 V CA 0.312 62.440 62.300 -0.286 0.000 1.317 102 V CB -0.013 31.532 31.823 -0.464 0.000 1.209 102 V HN 0.010 nan 8.190 nan 0.000 0.525 103 Q N 0.048 119.762 119.800 -0.143 0.000 2.046 103 Q HA -0.170 4.160 4.340 -0.016 0.000 0.200 103 Q C 2.214 178.167 176.000 -0.078 0.000 0.975 103 Q CA 1.796 57.544 55.803 -0.093 0.000 0.836 103 Q CB -0.208 28.490 28.738 -0.068 0.000 0.896 103 Q HN 0.447 nan 8.270 nan 0.000 0.428 104 L N 1.357 122.530 121.223 -0.084 0.000 1.989 104 L HA -0.117 4.213 4.340 -0.016 0.000 0.211 104 L C -0.942 175.891 176.870 -0.063 0.000 1.071 104 L CA 2.089 56.889 54.840 -0.066 0.000 0.749 104 L CB -1.295 40.721 42.059 -0.071 0.000 0.890 104 L HN 0.039 nan 8.230 nan 0.000 0.431 105 P HA -0.112 nan 4.420 nan 0.000 0.215 105 P C 1.850 179.114 177.300 -0.060 0.000 1.153 105 P CA 1.799 64.859 63.100 -0.068 0.000 0.853 105 P CB -0.008 31.642 31.700 -0.084 0.000 0.788 106 S N -0.156 115.504 115.700 -0.066 0.000 2.356 106 S HA -0.154 4.306 4.470 -0.016 0.000 0.223 106 S C 1.931 176.507 174.600 -0.040 0.000 1.032 106 S CA 1.490 59.657 58.200 -0.055 0.000 1.005 106 S CB -1.229 61.935 63.200 -0.060 0.000 0.867 106 S HN 0.287 nan 8.310 nan 0.000 0.449 107 I N 0.065 120.612 120.570 -0.038 0.000 2.226 107 I HA -0.148 4.013 4.170 -0.016 0.000 0.245 107 I C 1.953 178.056 176.117 -0.025 0.000 1.100 107 I CA 1.487 62.771 61.300 -0.027 0.000 1.374 107 I CB -0.560 37.425 38.000 -0.024 0.000 1.057 107 I HN 0.168 nan 8.210 nan 0.000 0.413 108 L N 1.763 122.969 121.223 -0.028 0.000 2.046 108 L HA -0.169 4.161 4.340 -0.016 0.000 0.208 108 L C 3.059 179.915 176.870 -0.023 0.000 1.077 108 L CA 1.830 56.655 54.840 -0.024 0.000 0.747 108 L CB -0.861 41.182 42.059 -0.027 0.000 0.896 108 L HN 0.526 nan 8.230 nan 0.000 0.432 109 S N -0.687 114.997 115.700 -0.027 0.000 2.423 109 S HA -0.186 4.274 4.470 -0.016 0.000 0.231 109 S C 1.660 176.248 174.600 -0.021 0.000 1.014 109 S CA 1.405 59.590 58.200 -0.025 0.000 0.965 109 S CB -0.575 62.607 63.200 -0.030 0.000 0.785 109 S HN 0.390 nan 8.310 nan 0.000 0.495 110 N N 0.677 119.365 118.700 -0.020 0.000 2.515 110 N HA 0.208 4.938 4.740 -0.016 0.000 0.185 110 N C 1.236 176.738 175.510 -0.013 0.000 1.109 110 N CA 0.450 53.490 53.050 -0.016 0.000 0.903 110 N CB -0.291 38.187 38.487 -0.016 0.000 0.969 110 N HN 0.500 nan 8.380 nan 0.000 0.450 111 L N -1.052 120.163 121.223 -0.014 0.000 2.286 111 L HA 0.207 4.537 4.340 -0.016 0.000 0.203 111 L C 0.336 177.200 176.870 -0.010 0.000 1.068 111 L CA -0.075 54.758 54.840 -0.011 0.000 0.811 111 L CB -0.263 41.789 42.059 -0.011 0.000 0.989 111 L HN -0.175 nan 8.230 nan 0.000 0.467 112 V N 2.979 122.885 119.914 -0.012 0.000 2.969 112 V HA -0.154 3.956 4.120 -0.016 0.000 0.276 112 V C -1.417 174.671 176.094 -0.009 0.000 0.993 112 V CA -0.524 61.769 62.300 -0.011 0.000 1.180 112 V CB -1.676 30.139 31.823 -0.013 0.000 0.804 112 V HN 0.246 nan 8.190 nan 0.000 0.445 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 113 P CB 0.000 31.697 31.700 -0.006 0.000 0.726