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 3k03_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDTPPPQT DATA SEQUENCE DFGKIFTILY IFIGIGLVFG FIHKLAVNVQ LPSILSNLVP 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.710 176.600 0.183 0.000 1.382 23 E CA 0.000 56.477 56.400 0.129 0.000 0.976 23 E CB 0.000 29.770 29.700 0.117 0.000 0.812 24 F N 2.969 122.968 119.950 0.081 0.000 2.126 24 F HA -0.154 4.377 4.527 0.008 0.000 0.299 24 F C 2.245 178.174 175.800 0.215 0.000 1.096 24 F CA 2.522 60.604 58.000 0.136 0.000 1.255 24 F CB 0.017 39.050 39.000 0.056 0.000 0.997 24 F HN 0.151 nan 8.300 nan 0.000 0.479 25 Q N -0.368 119.612 119.800 0.299 0.000 2.124 25 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 25 Q C 2.322 178.411 176.000 0.148 0.000 0.977 25 Q CA 1.779 57.697 55.803 0.192 0.000 0.850 25 Q CB -0.371 28.460 28.738 0.155 0.000 0.901 25 Q HN 0.387 nan 8.270 nan 0.000 0.429 26 V N 1.059 121.039 119.914 0.111 0.000 2.307 26 V HA -0.228 3.896 4.120 0.008 0.000 0.245 26 V C 2.134 178.251 176.094 0.038 0.000 1.045 26 V CA 1.430 63.774 62.300 0.073 0.000 1.024 26 V CB -0.441 31.420 31.823 0.064 0.000 0.651 26 V HN 0.346 nan 8.190 nan 0.000 0.449 27 L N -1.228 120.024 121.223 0.048 0.000 2.201 27 L HA -0.151 4.194 4.340 0.008 0.000 0.212 27 L C 2.326 179.107 176.870 -0.147 0.000 1.105 27 L CA 1.434 56.291 54.840 0.028 0.000 0.775 27 L CB -0.553 41.607 42.059 0.168 0.000 0.913 27 L HN 0.356 nan 8.230 nan 0.000 0.440 28 F N 0.329 120.079 119.950 -0.333 0.000 2.084 28 F HA -0.185 4.347 4.527 0.009 0.000 0.296 28 F C 2.249 177.819 175.800 -0.384 0.000 1.111 28 F CA 1.561 59.234 58.000 -0.546 0.000 1.224 28 F CB -0.221 38.572 39.000 -0.345 0.000 0.991 28 F HN -0.270 nan 8.300 nan 0.000 0.471 29 V N 0.787 120.655 119.914 -0.076 0.000 2.358 29 V HA -0.297 3.828 4.120 0.008 0.000 0.246 29 V C 2.492 178.474 176.094 -0.188 0.000 1.047 29 V CA 1.923 64.153 62.300 -0.116 0.000 1.035 29 V CB -0.770 31.067 31.823 0.023 0.000 0.658 29 V HN 0.373 nan 8.190 nan 0.000 0.452 30 L N -0.307 120.825 121.223 -0.152 0.000 2.079 30 L HA -0.191 4.154 4.340 0.008 0.000 0.210 30 L C 2.616 179.363 176.870 -0.205 0.000 1.081 30 L CA 1.965 56.725 54.840 -0.134 0.000 0.752 30 L CB -0.898 41.111 42.059 -0.084 0.000 0.896 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 T N -0.129 114.215 114.554 -0.350 0.000 2.777 31 T HA -0.093 4.262 4.350 0.008 0.000 0.266 31 T C 1.976 176.447 174.700 -0.383 0.000 1.040 31 T CA 0.896 62.744 62.100 -0.421 0.000 1.141 31 T CB -0.008 68.412 68.868 -0.747 0.000 0.868 31 T HN 0.066 nan 8.240 nan 0.000 0.444 32 I N 1.379 121.663 120.570 -0.477 0.000 2.163 32 I HA -0.117 4.058 4.170 0.008 0.000 0.243 32 I C 2.380 178.385 176.117 -0.187 0.000 1.085 32 I CA 1.407 62.483 61.300 -0.374 0.000 1.347 32 I CB -1.282 36.453 38.000 -0.442 0.000 1.044 32 I HN 0.279 nan 8.210 nan 0.000 0.408 33 L N -0.015 121.120 121.223 -0.147 0.000 2.042 33 L HA -0.225 4.119 4.340 0.008 0.000 0.210 33 L C 2.555 179.421 176.870 -0.007 0.000 1.076 33 L CA 1.572 56.376 54.840 -0.060 0.000 0.749 33 L CB -1.035 40.997 42.059 -0.045 0.000 0.893 33 L HN 0.247 nan 8.230 nan 0.000 0.432 34 T N 0.288 114.828 114.554 -0.023 0.000 2.746 34 T HA -0.141 4.214 4.350 0.008 0.000 0.267 34 T C 1.966 176.772 174.700 0.176 0.000 1.039 34 T CA 1.198 63.336 62.100 0.063 0.000 1.142 34 T CB -0.192 68.645 68.868 -0.052 0.000 0.866 34 T HN 0.205 nan 8.240 nan 0.000 0.444 35 L N 0.136 121.397 121.223 0.063 0.000 2.156 35 L HA 0.046 4.391 4.340 0.008 0.000 0.208 35 L C 2.403 179.343 176.870 0.116 0.000 1.095 35 L CA 0.917 55.826 54.840 0.115 0.000 0.770 35 L CB -0.528 41.525 42.059 -0.010 0.000 0.914 35 L HN 0.269 nan 8.230 nan 0.000 0.439 36 I N -0.889 119.712 120.570 0.052 0.000 2.226 36 I HA -0.299 3.876 4.170 0.008 0.000 0.245 36 I C 2.836 178.991 176.117 0.063 0.000 1.100 36 I CA 1.287 62.612 61.300 0.041 0.000 1.374 36 I CB -0.230 37.775 38.000 0.008 0.000 1.057 36 I HN 0.213 nan 8.210 nan 0.000 0.413 37 S N 0.744 116.501 115.700 0.095 0.000 2.368 37 S HA -0.140 4.334 4.470 0.008 0.000 0.225 37 S C 2.116 176.743 174.600 0.045 0.000 1.030 37 S CA 1.693 59.948 58.200 0.091 0.000 0.999 37 S CB -0.609 62.689 63.200 0.163 0.000 0.844 37 S HN 0.556 nan 8.310 nan 0.000 0.459 38 G N 0.172 109.041 108.800 0.116 0.000 2.418 38 G HA2 -0.149 3.816 3.960 0.008 0.000 0.217 38 G HA3 -0.149 3.816 3.960 0.008 0.000 0.217 38 G C 1.514 176.507 174.900 0.155 0.000 1.158 38 G CA 1.459 46.572 45.100 0.021 0.000 0.771 38 G HN 0.554 nan 8.290 nan 0.000 0.545 39 T N 1.383 116.036 114.554 0.165 0.000 2.708 39 T HA -0.070 4.285 4.350 0.008 0.000 0.266 39 T C 2.384 177.106 174.700 0.036 0.000 1.037 39 T CA 1.075 63.257 62.100 0.137 0.000 1.146 39 T CB -0.167 68.758 68.868 0.094 0.000 0.865 39 T HN 0.251 nan 8.240 nan 0.000 0.435 40 I N 0.142 120.702 120.570 -0.017 0.000 2.179 40 I HA -0.123 4.052 4.170 0.008 0.000 0.242 40 I C 2.124 178.120 176.117 -0.202 0.000 1.088 40 I CA 1.312 62.563 61.300 -0.082 0.000 1.357 40 I CB -0.387 37.577 38.000 -0.061 0.000 1.051 40 I HN 0.155 nan 8.210 nan 0.000 0.409 41 F N 1.294 120.969 119.950 -0.458 0.000 2.051 41 F HA -0.292 4.239 4.527 0.006 0.000 0.296 41 F C 2.371 177.740 175.800 -0.719 0.000 1.122 41 F CA 1.745 59.259 58.000 -0.810 0.000 1.201 41 F CB -0.646 37.410 39.000 -1.573 0.000 0.978 41 F HN -0.039 nan 8.300 nan 0.000 0.472 42 Y N 0.327 120.445 120.300 -0.304 0.000 2.293 42 Y HA -0.204 4.353 4.550 0.011 0.000 0.291 42 Y C 2.917 178.626 175.900 -0.319 0.000 1.137 42 Y CA 1.125 59.035 58.100 -0.317 0.000 1.202 42 Y CB -0.801 37.614 38.460 -0.075 0.000 0.990 42 Y HN 0.215 nan 8.280 nan 0.000 0.537 43 S N -1.378 114.256 115.700 -0.111 0.000 2.383 43 S HA -0.151 4.323 4.470 0.008 0.000 0.227 43 S C 1.829 176.314 174.600 -0.192 0.000 1.026 43 S CA 1.536 59.671 58.200 -0.109 0.000 0.981 43 S CB -0.829 62.331 63.200 -0.066 0.000 0.818 43 S HN 0.341 nan 8.310 nan 0.000 0.472 44 T N 2.006 116.378 114.554 -0.304 0.000 2.735 44 T HA 0.111 4.466 4.350 0.008 0.000 0.256 44 T C 1.947 176.415 174.700 -0.386 0.000 1.042 44 T CA 1.317 63.225 62.100 -0.319 0.000 1.147 44 T CB -0.432 68.229 68.868 -0.345 0.000 0.865 44 T HN 0.268 nan 8.240 nan 0.000 0.421 45 V N 1.413 120.925 119.914 -0.670 0.000 2.488 45 V HA 0.023 4.148 4.120 0.008 0.000 0.246 45 V C 2.232 178.092 176.094 -0.390 0.000 1.046 45 V CA 1.232 63.143 62.300 -0.648 0.000 1.053 45 V CB -0.312 30.725 31.823 -1.310 0.000 0.679 45 V HN 0.370 nan 8.190 nan 0.000 0.458 46 E N -0.026 119.962 120.200 -0.352 0.000 2.474 46 E HA 0.184 4.539 4.350 0.008 0.000 0.195 46 E C 1.639 178.155 176.600 -0.141 0.000 1.039 46 E CA 0.682 56.973 56.400 -0.182 0.000 0.881 46 E CB 0.399 30.026 29.700 -0.122 0.000 0.970 46 E HN 0.589 nan 8.360 nan 0.000 0.486 47 G N 2.036 110.742 108.800 -0.156 0.000 2.249 47 G HA2 -0.291 3.674 3.960 0.008 0.000 0.273 47 G HA3 -0.291 3.674 3.960 0.008 0.000 0.273 47 G C 0.226 175.077 174.900 -0.082 0.000 1.036 47 G CA 0.381 45.414 45.100 -0.111 0.000 0.824 47 G HN 0.190 nan 8.290 nan 0.000 0.504 48 L N -0.741 120.436 121.223 -0.077 0.000 2.399 48 L HA 0.511 4.856 4.340 0.008 0.000 0.266 48 L C 1.425 178.278 176.870 -0.028 0.000 1.114 48 L CA -1.107 53.706 54.840 -0.045 0.000 0.804 48 L CB 0.731 42.772 42.059 -0.029 0.000 1.146 48 L HN 0.149 nan 8.230 nan 0.000 0.451 49 R N 1.965 122.456 120.500 -0.016 0.000 2.643 49 R HA 0.051 4.396 4.340 0.008 0.000 0.270 49 R C -1.581 174.726 176.300 0.012 0.000 1.061 49 R CA -1.258 54.837 56.100 -0.008 0.000 1.107 49 R CB 0.072 30.368 30.300 -0.006 0.000 0.999 49 R HN 0.358 nan 8.270 nan 0.000 0.460 50 P HA -0.247 nan 4.420 nan 0.000 0.216 50 P C 1.135 178.470 177.300 0.058 0.000 1.157 50 P CA 1.123 64.241 63.100 0.031 0.000 0.880 50 P CB 0.057 31.768 31.700 0.018 0.000 0.791 51 I N -0.289 120.311 120.570 0.051 0.000 2.286 51 I HA -0.218 3.957 4.170 0.008 0.000 0.248 51 I C 1.365 177.549 176.117 0.112 0.000 1.115 51 I CA 1.904 63.247 61.300 0.072 0.000 1.392 51 I CB -0.851 37.176 38.000 0.045 0.000 1.065 51 I HN -0.150 nan 8.210 nan 0.000 0.418 52 D N 0.633 121.084 120.400 0.084 0.000 2.183 52 D HA -0.049 4.596 4.640 0.008 0.000 0.203 52 D C 2.235 178.640 176.300 0.175 0.000 0.969 52 D CA 1.339 55.406 54.000 0.112 0.000 0.842 52 D CB -0.194 40.631 40.800 0.041 0.000 0.957 52 D HN 0.484 nan 8.370 nan 0.000 0.484 53 A N 0.814 123.718 122.820 0.141 0.000 1.930 53 A HA -0.115 4.210 4.320 0.008 0.000 0.217 53 A C 2.135 179.873 177.584 0.256 0.000 1.175 53 A CA 0.832 52.988 52.037 0.198 0.000 0.627 53 A CB -0.570 18.531 19.000 0.167 0.000 0.815 53 A HN 0.235 nan 8.150 nan 0.000 0.443 54 L N -1.728 119.614 121.223 0.198 0.000 2.056 54 L HA -0.095 4.249 4.340 0.008 0.000 0.207 54 L C 2.263 179.232 176.870 0.164 0.000 1.078 54 L CA 2.232 57.176 54.840 0.172 0.000 0.749 54 L CB -0.921 41.211 42.059 0.122 0.000 0.901 54 L HN 0.498 nan 8.230 nan 0.000 0.433 55 Y N -0.873 119.477 120.300 0.084 0.000 2.128 55 Y HA -0.334 4.220 4.550 0.007 0.000 0.284 55 Y C 2.386 178.319 175.900 0.055 0.000 1.154 55 Y CA 2.251 60.386 58.100 0.058 0.000 1.149 55 Y CB -0.542 37.950 38.460 0.053 0.000 0.976 55 Y HN 0.300 nan 8.280 nan 0.000 0.505 56 F N 0.234 120.224 119.950 0.068 0.000 2.126 56 F HA -0.235 4.294 4.527 0.004 0.000 0.299 56 F C 2.446 178.172 175.800 -0.124 0.000 1.096 56 F CA 2.012 59.957 58.000 -0.091 0.000 1.255 56 F CB -0.707 38.141 39.000 -0.253 0.000 0.997 56 F HN -0.021 nan 8.300 nan 0.000 0.479 57 S N -0.186 115.568 115.700 0.091 0.000 2.370 57 S HA -0.181 4.293 4.470 0.008 0.000 0.226 57 S C 2.189 176.789 174.600 -0.000 0.000 1.033 57 S CA 1.418 59.758 58.200 0.233 0.000 1.011 57 S CB -0.679 62.781 63.200 0.433 0.000 0.852 57 S HN 0.259 nan 8.310 nan 0.000 0.457 58 V N 2.050 121.895 119.914 -0.116 0.000 2.307 58 V HA -0.137 3.988 4.120 0.008 0.000 0.245 58 V C 2.476 178.382 176.094 -0.312 0.000 1.045 58 V CA 1.786 63.960 62.300 -0.211 0.000 1.024 58 V CB -0.879 30.805 31.823 -0.232 0.000 0.651 58 V HN 0.584 nan 8.190 nan 0.000 0.449 59 V N -2.706 116.931 119.914 -0.461 0.000 2.970 59 V HA -0.126 3.999 4.120 0.008 0.000 0.260 59 V C 2.001 177.882 176.094 -0.355 0.000 1.100 59 V CA 2.144 64.194 62.300 -0.418 0.000 1.122 59 V CB -0.997 30.535 31.823 -0.484 0.000 0.721 59 V HN 0.531 nan 8.190 nan 0.000 0.483 60 T N 1.146 115.436 114.554 -0.441 0.000 2.814 60 T HA 0.178 4.533 4.350 0.008 0.000 0.254 60 T C 1.834 176.404 174.700 -0.216 0.000 1.037 60 T CA 1.630 63.494 62.100 -0.392 0.000 1.143 60 T CB -0.258 68.293 68.868 -0.528 0.000 0.866 60 T HN 0.401 nan 8.240 nan 0.000 0.431 61 L N 1.638 122.740 121.223 -0.202 0.000 2.201 61 L HA -0.038 4.307 4.340 0.008 0.000 0.212 61 L C 2.675 179.487 176.870 -0.097 0.000 1.105 61 L CA 1.323 56.051 54.840 -0.187 0.000 0.775 61 L CB -0.953 40.943 42.059 -0.272 0.000 0.913 61 L HN 0.448 nan 8.230 nan 0.000 0.440 62 T N -4.936 109.532 114.554 -0.144 0.000 3.129 62 T HA -0.017 4.337 4.350 0.008 0.000 0.251 62 T C 1.166 175.947 174.700 0.134 0.000 1.117 62 T CA 0.687 62.710 62.100 -0.128 0.000 1.034 62 T CB -0.253 68.475 68.868 -0.232 0.000 0.968 62 T HN 0.465 nan 8.240 nan 0.000 0.526 63 T N -1.504 113.072 114.554 0.038 0.000 5.334 63 T HA -0.256 4.099 4.350 0.008 0.000 0.288 63 T C 1.046 175.733 174.700 -0.022 0.000 1.733 63 T CA 0.701 62.804 62.100 0.004 0.000 2.925 63 T CB -2.767 66.120 68.868 0.030 0.000 1.649 63 T HN 0.355 nan 8.240 nan 0.000 1.007 64 V N 1.338 121.222 119.914 -0.051 0.000 2.270 64 V HA 0.259 4.384 4.120 0.008 0.000 0.245 64 V C 2.657 178.719 176.094 -0.054 0.000 1.043 64 V CA 1.961 64.233 62.300 -0.047 0.000 1.014 64 V CB -1.402 30.377 31.823 -0.072 0.000 0.645 64 V HN 1.935 nan 8.190 nan 0.000 0.447 65 G N 1.953 110.691 108.800 -0.104 0.000 2.338 65 G HA2 -0.268 3.697 3.960 0.008 0.000 0.296 65 G HA3 -0.268 3.697 3.960 0.008 0.000 0.296 65 G C 0.207 175.102 174.900 -0.008 0.000 1.040 65 G CA 0.710 45.759 45.100 -0.085 0.000 1.004 65 G HN 0.751 nan 8.290 nan 0.000 0.509 66 D N -0.491 119.924 120.400 0.024 0.000 2.339 66 D HA 0.108 4.753 4.640 0.008 0.000 0.217 66 D C 1.272 177.647 176.300 0.126 0.000 1.050 66 D CA 0.783 54.831 54.000 0.081 0.000 0.856 66 D CB -0.141 40.722 40.800 0.105 0.000 0.922 66 D HN 0.698 nan 8.370 nan 0.000 0.518 67 T N -2.803 111.846 114.554 0.158 0.000 2.948 67 T HA 0.658 5.013 4.350 0.008 0.000 0.285 67 T C -2.579 172.236 174.700 0.192 0.000 1.019 67 T CA -1.689 60.536 62.100 0.208 0.000 1.013 67 T CB 1.423 70.502 68.868 0.353 0.000 1.117 67 T HN -0.281 nan 8.240 nan 0.000 0.533 68 P HA 0.353 nan 4.420 nan 0.000 0.272 68 P C -2.314 175.083 177.300 0.162 0.000 1.240 68 P CA -1.179 61.990 63.100 0.114 0.000 0.791 68 P CB -0.218 31.517 31.700 0.058 0.000 0.978 69 P HA 0.296 nan 4.420 nan 0.000 0.276 69 P C -2.554 174.756 177.300 0.017 0.000 1.261 69 P CA -1.550 61.643 63.100 0.156 0.000 0.800 69 P CB -0.712 31.072 31.700 0.140 0.000 1.066 70 P HA 0.111 nan 4.420 nan 0.000 0.268 70 P C 0.659 177.969 177.300 0.016 0.000 1.208 70 P CA 0.214 63.282 63.100 -0.054 0.000 0.777 70 P CB 0.291 32.046 31.700 0.091 0.000 0.875 71 Q N -0.360 119.440 119.800 -0.001 0.000 2.373 71 Q HA 0.046 4.390 4.340 0.008 0.000 0.210 71 Q C 0.655 176.683 176.000 0.046 0.000 0.913 71 Q CA 0.636 56.450 55.803 0.018 0.000 0.911 71 Q CB -0.036 28.699 28.738 -0.004 0.000 1.040 71 Q HN 0.599 nan 8.270 nan 0.000 0.521 72 T N -1.571 113.021 114.554 0.064 0.000 2.928 72 T HA 0.157 4.511 4.350 0.008 0.000 0.284 72 T C 0.321 175.118 174.700 0.161 0.000 1.008 72 T CA -0.733 61.427 62.100 0.101 0.000 1.057 72 T CB 1.463 70.392 68.868 0.102 0.000 1.018 72 T HN -0.181 nan 8.240 nan 0.000 0.493 73 D N 0.275 120.774 120.400 0.165 0.000 2.144 73 D HA -0.040 4.605 4.640 0.008 0.000 0.199 73 D C 1.413 177.895 176.300 0.303 0.000 0.984 73 D CA 0.903 55.014 54.000 0.185 0.000 0.834 73 D CB -0.300 40.577 40.800 0.130 0.000 0.955 73 D HN 0.682 nan 8.370 nan 0.000 0.465 74 F N 1.116 121.146 119.950 0.133 0.000 2.134 74 F HA -0.160 4.371 4.527 0.008 0.000 0.299 74 F C 2.248 178.257 175.800 0.348 0.000 1.097 74 F CA 1.065 59.185 58.000 0.201 0.000 1.264 74 F CB 0.106 39.199 39.000 0.156 0.000 1.001 74 F HN 0.011 nan 8.300 nan 0.000 0.479 75 G N 0.359 109.409 108.800 0.416 0.000 2.418 75 G HA2 -0.265 3.699 3.960 0.008 0.000 0.217 75 G HA3 -0.265 3.699 3.960 0.008 0.000 0.217 75 G C 1.555 176.700 174.900 0.410 0.000 1.158 75 G CA 0.730 46.087 45.100 0.428 0.000 0.771 75 G HN 0.294 nan 8.290 nan 0.000 0.545 76 K N -0.085 120.503 120.400 0.313 0.000 2.057 76 K HA 0.094 4.419 4.320 0.008 0.000 0.206 76 K C 2.416 179.168 176.600 0.254 0.000 1.050 76 K CA 0.867 57.312 56.287 0.262 0.000 0.935 76 K CB -0.213 32.404 32.500 0.196 0.000 0.715 76 K HN 0.311 nan 8.250 nan 0.000 0.439 77 I N 0.309 121.042 120.570 0.272 0.000 2.179 77 I HA -0.268 3.907 4.170 0.008 0.000 0.242 77 I C 2.261 178.497 176.117 0.199 0.000 1.088 77 I CA 1.188 62.627 61.300 0.233 0.000 1.357 77 I CB -0.258 37.897 38.000 0.257 0.000 1.051 77 I HN 0.075 nan 8.210 nan 0.000 0.409 78 F N 1.778 121.754 119.950 0.043 0.000 2.126 78 F HA -0.261 4.269 4.527 0.006 0.000 0.299 78 F C 2.544 178.279 175.800 -0.107 0.000 1.096 78 F CA 2.112 59.962 58.000 -0.249 0.000 1.255 78 F CB -0.537 37.813 39.000 -1.084 0.000 0.997 78 F HN -0.061 nan 8.300 nan 0.000 0.479 79 T N 1.551 116.202 114.554 0.162 0.000 2.720 79 T HA -0.193 4.161 4.350 0.008 0.000 0.268 79 T C 2.089 176.868 174.700 0.131 0.000 1.037 79 T CA 1.922 64.180 62.100 0.265 0.000 1.144 79 T CB -0.493 68.661 68.868 0.476 0.000 0.864 79 T HN 0.301 nan 8.240 nan 0.000 0.444 80 I N 0.670 121.317 120.570 0.128 0.000 2.163 80 I HA -0.161 4.014 4.170 0.008 0.000 0.243 80 I C 2.251 178.476 176.117 0.180 0.000 1.085 80 I CA 1.335 62.730 61.300 0.157 0.000 1.347 80 I CB -0.378 37.733 38.000 0.184 0.000 1.044 80 I HN 0.207 nan 8.210 nan 0.000 0.408 81 L N -0.875 120.381 121.223 0.055 0.000 2.093 81 L HA -0.237 4.108 4.340 0.008 0.000 0.208 81 L C 2.629 179.473 176.870 -0.044 0.000 1.085 81 L CA 1.432 56.283 54.840 0.018 0.000 0.755 81 L CB -0.763 41.246 42.059 -0.084 0.000 0.904 81 L HN 0.246 nan 8.230 nan 0.000 0.435 82 Y N 0.761 120.807 120.300 -0.423 0.000 2.165 82 Y HA -0.283 4.271 4.550 0.007 0.000 0.286 82 Y C 2.503 178.293 175.900 -0.183 0.000 1.155 82 Y CA 1.444 59.282 58.100 -0.436 0.000 1.164 82 Y CB 0.066 38.142 38.460 -0.641 0.000 0.978 82 Y HN 0.023 nan 8.280 nan 0.000 0.513 83 I N -0.976 119.543 120.570 -0.085 0.000 2.142 83 I HA -0.344 3.831 4.170 0.008 0.000 0.240 83 I C 1.888 177.861 176.117 -0.239 0.000 1.078 83 I CA 1.421 62.593 61.300 -0.212 0.000 1.343 83 I CB -0.511 37.339 38.000 -0.250 0.000 1.046 83 I HN 0.145 nan 8.210 nan 0.000 0.405 84 F N 0.628 120.526 119.950 -0.088 0.000 2.171 84 F HA -0.177 4.355 4.527 0.009 0.000 0.300 84 F C 2.289 178.036 175.800 -0.087 0.000 1.090 84 F CA 1.479 59.434 58.000 -0.075 0.000 1.293 84 F CB -0.379 38.587 39.000 -0.057 0.000 1.013 84 F HN -0.015 nan 8.300 nan 0.000 0.486 85 I N -1.521 119.083 120.570 0.057 0.000 2.852 85 I HA -0.016 4.158 4.170 0.008 0.000 0.264 85 I C 2.476 178.539 176.117 -0.090 0.000 1.179 85 I CA 1.084 62.378 61.300 -0.010 0.000 1.480 85 I CB -0.696 37.292 38.000 -0.021 0.000 1.111 85 I HN 0.129 nan 8.210 nan 0.000 0.441 86 G N 0.695 109.370 108.800 -0.207 0.000 2.719 86 G HA2 -0.048 3.917 3.960 0.008 0.000 0.211 86 G HA3 -0.048 3.917 3.960 0.008 0.000 0.211 86 G C 1.625 176.418 174.900 -0.179 0.000 1.140 86 G CA -0.146 44.787 45.100 -0.279 0.000 0.790 86 G HN 0.179 nan 8.290 nan 0.000 0.529 87 I N 2.313 122.805 120.570 -0.129 0.000 2.163 87 I HA -0.098 4.077 4.170 0.008 0.000 0.243 87 I C 2.544 178.732 176.117 0.118 0.000 1.085 87 I CA 1.952 63.260 61.300 0.014 0.000 1.347 87 I CB -1.062 36.914 38.000 -0.040 0.000 1.044 87 I HN 0.166 nan 8.210 nan 0.000 0.408 88 G N 1.290 110.115 108.800 0.040 0.000 2.446 88 G HA2 -0.312 3.652 3.960 0.008 0.000 0.217 88 G HA3 -0.312 3.652 3.960 0.008 0.000 0.217 88 G C 1.649 176.598 174.900 0.081 0.000 1.168 88 G CA 1.100 46.236 45.100 0.060 0.000 0.771 88 G HN 0.467 nan 8.290 nan 0.000 0.551 89 L N 0.840 122.081 121.223 0.031 0.000 1.994 89 L HA -0.006 4.338 4.340 0.008 0.000 0.208 89 L C 2.931 179.823 176.870 0.037 0.000 1.071 89 L CA 1.626 56.477 54.840 0.019 0.000 0.745 89 L CB -0.811 41.225 42.059 -0.039 0.000 0.892 89 L HN 0.079 nan 8.230 nan 0.000 0.431 90 V N -0.377 119.525 119.914 -0.019 0.000 2.324 90 V HA -0.325 3.800 4.120 0.008 0.000 0.250 90 V C 2.378 178.429 176.094 -0.071 0.000 1.060 90 V CA 2.316 64.569 62.300 -0.078 0.000 1.042 90 V CB -0.839 30.860 31.823 -0.207 0.000 0.650 90 V HN 0.403 nan 8.190 nan 0.000 0.450 91 F N 0.887 120.851 119.950 0.024 0.000 2.456 91 F HA 0.099 4.630 4.527 0.006 0.000 0.298 91 F C 2.267 178.111 175.800 0.072 0.000 1.104 91 F CA 1.101 59.120 58.000 0.032 0.000 1.435 91 F CB -0.812 38.176 39.000 -0.019 0.000 1.078 91 F HN 0.186 nan 8.300 nan 0.000 0.546 92 G N -0.598 108.336 108.800 0.222 0.000 2.402 92 G HA2 -0.296 3.669 3.960 0.008 0.000 0.216 92 G HA3 -0.296 3.669 3.960 0.008 0.000 0.216 92 G C 1.630 176.646 174.900 0.193 0.000 1.162 92 G CA 0.534 45.752 45.100 0.197 0.000 0.777 92 G HN 0.409 nan 8.290 nan 0.000 0.539 93 F N 1.193 121.150 119.950 0.011 0.000 2.146 93 F HA 0.056 4.587 4.527 0.007 0.000 0.298 93 F C 2.391 178.195 175.800 0.006 0.000 1.096 93 F CA 1.095 59.069 58.000 -0.043 0.000 1.275 93 F CB -0.016 38.906 39.000 -0.130 0.000 1.008 93 F HN 0.077 nan 8.300 nan 0.000 0.480 94 I N -0.168 120.322 120.570 -0.134 0.000 2.315 94 I HA -0.304 3.870 4.170 0.008 0.000 0.248 94 I C 2.288 178.362 176.117 -0.072 0.000 1.117 94 I CA 1.609 62.787 61.300 -0.202 0.000 1.404 94 I CB -0.751 37.173 38.000 -0.126 0.000 1.071 94 I HN 0.218 nan 8.210 nan 0.000 0.419 95 H N 1.533 120.579 119.070 -0.040 0.000 2.489 95 H HA -0.085 4.476 4.556 0.008 0.000 0.293 95 H C 1.901 177.218 175.328 -0.018 0.000 1.066 95 H CA 1.390 57.440 56.048 0.003 0.000 1.305 95 H CB 0.245 30.037 29.762 0.051 0.000 1.386 95 H HN 0.046 nan 8.280 nan 0.000 0.551 96 K N -0.368 119.960 120.400 -0.119 0.000 2.244 96 K HA 0.024 4.349 4.320 0.008 0.000 0.200 96 K C 2.019 178.588 176.600 -0.051 0.000 1.052 96 K CA 0.395 56.621 56.287 -0.102 0.000 0.980 96 K CB -0.440 32.088 32.500 0.046 0.000 0.838 96 K HN 0.258 nan 8.250 nan 0.000 0.481 97 L N 1.192 122.327 121.223 -0.146 0.000 2.265 97 L HA -0.040 4.304 4.340 0.008 0.000 0.215 97 L C 1.740 178.552 176.870 -0.097 0.000 1.117 97 L CA 1.676 56.470 54.840 -0.076 0.000 0.782 97 L CB -0.326 41.499 42.059 -0.390 0.000 0.914 97 L HN 0.118 nan 8.230 nan 0.000 0.441 98 A N -2.436 120.317 122.820 -0.112 0.000 2.167 98 A HA 0.236 4.561 4.320 0.008 0.000 0.208 98 A C 1.869 179.395 177.584 -0.096 0.000 1.198 98 A CA 0.735 52.722 52.037 -0.083 0.000 0.863 98 A CB -0.037 18.935 19.000 -0.046 0.000 0.904 98 A HN 0.195 nan 8.150 nan 0.000 0.484 99 V N 0.235 120.061 119.914 -0.147 0.000 3.125 99 V HA 0.011 4.135 4.120 0.008 0.000 0.249 99 V C 1.083 177.095 176.094 -0.136 0.000 1.113 99 V CA 1.522 63.725 62.300 -0.162 0.000 1.106 99 V CB -0.384 31.260 31.823 -0.298 0.000 0.768 99 V HN 0.528 nan 8.190 nan 0.000 0.468 100 N N -1.217 117.404 118.700 -0.132 0.000 2.187 100 N HA 0.228 4.973 4.740 0.008 0.000 0.212 100 N C 0.619 176.030 175.510 -0.164 0.000 1.152 100 N CA 0.256 53.237 53.050 -0.115 0.000 0.872 100 N CB 1.622 40.065 38.487 -0.072 0.000 1.025 100 N HN 0.254 nan 8.380 nan 0.000 0.514 101 V N -0.984 118.820 119.914 -0.183 0.000 3.261 101 V HA 0.080 4.205 4.120 0.008 0.000 0.212 101 V C 1.471 177.468 176.094 -0.160 0.000 1.381 101 V CA 0.252 62.406 62.300 -0.244 0.000 1.322 101 V CB 0.188 31.762 31.823 -0.415 0.000 1.188 101 V HN -0.025 nan 8.190 nan 0.000 0.520 102 Q N 0.792 120.520 119.800 -0.120 0.000 2.212 102 Q HA 0.063 4.408 4.340 0.008 0.000 0.199 102 Q C 1.963 177.923 176.000 -0.066 0.000 0.950 102 Q CA 1.593 57.347 55.803 -0.081 0.000 0.863 102 Q CB -0.140 28.563 28.738 -0.059 0.000 0.944 102 Q HN 0.632 nan 8.270 nan 0.000 0.465 103 L N 0.176 121.356 121.223 -0.071 0.000 1.976 103 L HA -0.071 4.274 4.340 0.008 0.000 0.209 103 L C -0.919 175.919 176.870 -0.053 0.000 1.071 103 L CA 1.405 56.211 54.840 -0.056 0.000 0.746 103 L CB -1.022 41.001 42.059 -0.060 0.000 0.890 103 L HN 0.186 nan 8.230 nan 0.000 0.432 104 P HA -0.204 nan 4.420 nan 0.000 0.214 104 P C 1.927 179.196 177.300 -0.051 0.000 1.163 104 P CA 1.946 65.012 63.100 -0.057 0.000 0.883 104 P CB -0.084 31.575 31.700 -0.069 0.000 0.788 105 S N -0.678 114.986 115.700 -0.059 0.000 2.400 105 S HA -0.220 4.255 4.470 0.008 0.000 0.234 105 S C 1.751 176.329 174.600 -0.037 0.000 1.049 105 S CA 1.917 60.086 58.200 -0.050 0.000 1.039 105 S CB -1.078 62.089 63.200 -0.055 0.000 0.856 105 S HN 0.174 nan 8.310 nan 0.000 0.465 106 I N -1.956 118.593 120.570 -0.035 0.000 2.927 106 I HA 0.188 4.363 4.170 0.008 0.000 0.268 106 I C 2.219 178.321 176.117 -0.024 0.000 1.153 106 I CA 0.379 61.663 61.300 -0.026 0.000 1.459 106 I CB -0.541 37.445 38.000 -0.023 0.000 1.149 106 I HN 0.249 nan 8.210 nan 0.000 0.443 107 L N 1.705 122.912 121.223 -0.027 0.000 1.976 107 L HA -0.108 4.237 4.340 0.008 0.000 0.209 107 L C 2.574 179.430 176.870 -0.022 0.000 1.071 107 L CA 2.149 56.975 54.840 -0.024 0.000 0.746 107 L CB -0.746 41.297 42.059 -0.027 0.000 0.890 107 L HN 0.219 nan 8.230 nan 0.000 0.432 108 S N -0.154 115.530 115.700 -0.026 0.000 2.382 108 S HA -0.208 4.266 4.470 0.008 0.000 0.228 108 S C 1.791 176.378 174.600 -0.021 0.000 1.027 108 S CA 1.491 59.677 58.200 -0.024 0.000 0.991 108 S CB -0.726 62.457 63.200 -0.028 0.000 0.823 108 S HN 0.628 nan 8.310 nan 0.000 0.469 109 N N 1.085 119.772 118.700 -0.022 0.000 2.453 109 N HA -0.023 4.722 4.740 0.008 0.000 0.183 109 N C 1.204 176.705 175.510 -0.015 0.000 1.041 109 N CA 0.301 53.340 53.050 -0.018 0.000 0.900 109 N CB -0.270 38.206 38.487 -0.019 0.000 0.961 109 N HN 0.232 nan 8.380 nan 0.000 0.443 110 L N 0.165 121.379 121.223 -0.015 0.000 2.627 110 L HA 0.274 4.619 4.340 0.008 0.000 0.233 110 L C -0.633 176.231 176.870 -0.011 0.000 1.144 110 L CA 0.246 55.078 54.840 -0.012 0.000 0.892 110 L CB 0.046 42.097 42.059 -0.012 0.000 1.039 110 L HN -0.129 nan 8.230 nan 0.000 0.442 111 V N 1.174 121.081 119.914 -0.012 0.000 2.311 111 V HA 0.351 4.476 4.120 0.008 0.000 0.275 111 V C -1.403 174.685 176.094 -0.010 0.000 1.022 111 V CA -1.470 60.823 62.300 -0.011 0.000 0.830 111 V CB 0.359 32.175 31.823 -0.012 0.000 1.012 111 V HN 0.245 nan 8.190 nan 0.000 0.452 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 112 P CB 0.000 31.696 31.700 -0.007 0.000 0.726