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 3k0d_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGETPPPQT 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 56.479 56.400 0.131 0.000 0.976 23 E CB 0.000 29.771 29.700 0.119 0.000 0.812 24 F N 2.685 122.688 119.950 0.088 0.000 2.161 24 F HA -0.162 4.373 4.527 0.013 0.000 0.300 24 F C 2.109 178.036 175.800 0.212 0.000 1.089 24 F CA 2.303 60.387 58.000 0.140 0.000 1.282 24 F CB 0.100 39.134 39.000 0.057 0.000 1.010 24 F HN 0.128 nan 8.300 nan 0.000 0.485 25 Q N 0.258 120.220 119.800 0.270 0.000 2.050 25 Q HA -0.141 4.207 4.340 0.013 0.000 0.202 25 Q C 2.394 178.462 176.000 0.113 0.000 0.980 25 Q CA 2.105 58.025 55.803 0.196 0.000 0.840 25 Q CB -1.018 27.830 28.738 0.183 0.000 0.898 25 Q HN 0.377 nan 8.270 nan 0.000 0.424 26 V N 0.407 120.371 119.914 0.084 0.000 2.295 26 V HA -0.232 3.896 4.120 0.013 0.000 0.246 26 V C 2.138 178.229 176.094 -0.005 0.000 1.049 26 V CA 1.544 63.867 62.300 0.040 0.000 1.024 26 V CB -0.615 31.234 31.823 0.043 0.000 0.648 26 V HN 0.326 nan 8.190 nan 0.000 0.447 27 L N -1.152 120.081 121.223 0.018 0.000 2.079 27 L HA -0.207 4.141 4.340 0.013 0.000 0.210 27 L C 2.390 179.137 176.870 -0.206 0.000 1.081 27 L CA 1.739 56.581 54.840 0.003 0.000 0.752 27 L CB -0.616 41.553 42.059 0.184 0.000 0.896 27 L HN 0.372 nan 8.230 nan 0.000 0.433 28 F N 0.213 119.912 119.950 -0.418 0.000 2.134 28 F HA -0.178 4.356 4.527 0.013 0.000 0.299 28 F C 2.218 177.753 175.800 -0.442 0.000 1.097 28 F CA 1.442 59.038 58.000 -0.673 0.000 1.264 28 F CB -0.324 38.393 39.000 -0.471 0.000 1.001 28 F HN -0.256 nan 8.300 nan 0.000 0.479 29 V N 0.790 120.526 119.914 -0.296 0.000 2.261 29 V HA -0.307 3.821 4.120 0.013 0.000 0.246 29 V C 2.539 178.451 176.094 -0.303 0.000 1.047 29 V CA 2.047 64.167 62.300 -0.301 0.000 1.015 29 V CB -0.840 30.922 31.823 -0.101 0.000 0.642 29 V HN 0.357 nan 8.190 nan 0.000 0.446 30 L N -0.257 120.831 121.223 -0.226 0.000 2.079 30 L HA -0.200 4.148 4.340 0.013 0.000 0.210 30 L C 2.585 179.309 176.870 -0.243 0.000 1.081 30 L CA 1.960 56.691 54.840 -0.182 0.000 0.752 30 L CB -0.969 41.018 42.059 -0.120 0.000 0.896 30 L HN 0.364 nan 8.230 nan 0.000 0.433 31 T N -0.214 114.109 114.554 -0.387 0.000 2.812 31 T HA -0.059 4.299 4.350 0.013 0.000 0.264 31 T C 1.961 176.421 174.700 -0.400 0.000 1.042 31 T CA 0.822 62.664 62.100 -0.430 0.000 1.140 31 T CB 0.019 68.458 68.868 -0.716 0.000 0.870 31 T HN 0.067 nan 8.240 nan 0.000 0.445 32 I N 1.377 121.626 120.570 -0.535 0.000 2.226 32 I HA -0.072 4.106 4.170 0.013 0.000 0.245 32 I C 2.292 178.274 176.117 -0.226 0.000 1.100 32 I CA 1.274 62.312 61.300 -0.437 0.000 1.374 32 I CB -1.251 36.390 38.000 -0.599 0.000 1.057 32 I HN 0.281 nan 8.210 nan 0.000 0.413 33 L N -0.065 121.041 121.223 -0.195 0.000 2.093 33 L HA -0.181 4.167 4.340 0.013 0.000 0.208 33 L C 2.508 179.363 176.870 -0.025 0.000 1.085 33 L CA 1.348 56.132 54.840 -0.093 0.000 0.755 33 L CB -1.008 41.002 42.059 -0.083 0.000 0.904 33 L HN 0.216 nan 8.230 nan 0.000 0.435 34 T N 0.369 114.899 114.554 -0.039 0.000 2.746 34 T HA -0.126 4.232 4.350 0.013 0.000 0.267 34 T C 1.986 176.795 174.700 0.182 0.000 1.039 34 T CA 1.148 63.281 62.100 0.055 0.000 1.142 34 T CB -0.172 68.662 68.868 -0.057 0.000 0.866 34 T HN 0.199 nan 8.240 nan 0.000 0.444 35 L N 0.126 121.394 121.223 0.076 0.000 2.109 35 L HA 0.049 4.396 4.340 0.013 0.000 0.207 35 L C 2.423 179.375 176.870 0.136 0.000 1.086 35 L CA 0.952 55.876 54.840 0.139 0.000 0.760 35 L CB -0.523 41.549 42.059 0.022 0.000 0.910 35 L HN 0.264 nan 8.230 nan 0.000 0.437 36 I N -0.864 119.743 120.570 0.061 0.000 2.226 36 I HA -0.307 3.871 4.170 0.013 0.000 0.245 36 I C 2.854 179.015 176.117 0.072 0.000 1.100 36 I CA 1.323 62.651 61.300 0.046 0.000 1.374 36 I CB -0.250 37.752 38.000 0.003 0.000 1.057 36 I HN 0.222 nan 8.210 nan 0.000 0.413 37 S N 0.820 116.581 115.700 0.103 0.000 2.359 37 S HA -0.161 4.316 4.470 0.013 0.000 0.224 37 S C 2.136 176.788 174.600 0.087 0.000 1.035 37 S CA 1.804 60.070 58.200 0.109 0.000 1.018 37 S CB -0.696 62.611 63.200 0.177 0.000 0.876 37 S HN 0.554 nan 8.310 nan 0.000 0.448 38 G N 0.099 108.998 108.800 0.165 0.000 2.422 38 G HA2 -0.152 3.816 3.960 0.013 0.000 0.218 38 G HA3 -0.152 3.816 3.960 0.013 0.000 0.218 38 G C 1.514 176.529 174.900 0.192 0.000 1.146 38 G CA 1.478 46.611 45.100 0.054 0.000 0.769 38 G HN 0.567 nan 8.290 nan 0.000 0.547 39 T N 1.353 116.021 114.554 0.189 0.000 2.708 39 T HA -0.061 4.297 4.350 0.013 0.000 0.266 39 T C 2.380 177.113 174.700 0.055 0.000 1.037 39 T CA 1.044 63.237 62.100 0.155 0.000 1.146 39 T CB -0.151 68.783 68.868 0.110 0.000 0.865 39 T HN 0.257 nan 8.240 nan 0.000 0.435 40 I N 0.182 120.752 120.570 0.001 0.000 2.226 40 I HA -0.112 4.066 4.170 0.013 0.000 0.245 40 I C 2.124 178.136 176.117 -0.176 0.000 1.100 40 I CA 1.245 62.505 61.300 -0.067 0.000 1.374 40 I CB -0.384 37.585 38.000 -0.053 0.000 1.057 40 I HN 0.145 nan 8.210 nan 0.000 0.413 41 F N 1.381 121.082 119.950 -0.414 0.000 2.046 41 F HA -0.304 4.230 4.527 0.011 0.000 0.297 41 F C 2.383 177.805 175.800 -0.631 0.000 1.123 41 F CA 1.760 59.322 58.000 -0.731 0.000 1.199 41 F CB -0.735 37.355 39.000 -1.516 0.000 0.972 41 F HN -0.033 nan 8.300 nan 0.000 0.474 42 Y N 0.428 120.515 120.300 -0.355 0.000 2.274 42 Y HA -0.223 4.337 4.550 0.016 0.000 0.290 42 Y C 2.947 178.647 175.900 -0.333 0.000 1.145 42 Y CA 1.299 59.180 58.100 -0.364 0.000 1.203 42 Y CB -0.850 37.516 38.460 -0.157 0.000 0.984 42 Y HN 0.227 nan 8.280 nan 0.000 0.533 43 S N -1.455 114.183 115.700 -0.104 0.000 2.402 43 S HA -0.145 4.332 4.470 0.013 0.000 0.229 43 S C 1.795 176.288 174.600 -0.178 0.000 1.021 43 S CA 1.511 59.650 58.200 -0.101 0.000 0.974 43 S CB -0.791 62.375 63.200 -0.058 0.000 0.800 43 S HN 0.351 nan 8.310 nan 0.000 0.484 44 T N 2.012 116.396 114.554 -0.284 0.000 2.814 44 T HA 0.123 4.481 4.350 0.013 0.000 0.254 44 T C 1.956 176.446 174.700 -0.349 0.000 1.037 44 T CA 1.217 63.141 62.100 -0.294 0.000 1.143 44 T CB -0.446 68.232 68.868 -0.317 0.000 0.866 44 T HN 0.267 nan 8.240 nan 0.000 0.431 45 V N 1.567 121.125 119.914 -0.594 0.000 2.407 45 V HA -0.003 4.124 4.120 0.013 0.000 0.245 45 V C 2.330 178.238 176.094 -0.309 0.000 1.041 45 V CA 1.302 63.284 62.300 -0.530 0.000 1.040 45 V CB -0.354 30.879 31.823 -0.985 0.000 0.671 45 V HN 0.377 nan 8.190 nan 0.000 0.455 46 E N -0.054 119.966 120.200 -0.299 0.000 2.474 46 E HA 0.165 4.523 4.350 0.013 0.000 0.194 46 E C 1.670 178.199 176.600 -0.118 0.000 1.041 46 E CA 0.720 57.029 56.400 -0.151 0.000 0.874 46 E CB 0.341 29.973 29.700 -0.113 0.000 0.914 46 E HN 0.608 nan 8.360 nan 0.000 0.498 47 G N 2.028 110.746 108.800 -0.136 0.000 2.249 47 G HA2 -0.287 3.681 3.960 0.013 0.000 0.273 47 G HA3 -0.287 3.681 3.960 0.013 0.000 0.273 47 G C 0.181 175.040 174.900 -0.070 0.000 1.036 47 G CA 0.352 45.395 45.100 -0.095 0.000 0.824 47 G HN 0.176 nan 8.290 nan 0.000 0.504 48 L N -0.750 120.432 121.223 -0.067 0.000 2.379 48 L HA 0.535 4.883 4.340 0.013 0.000 0.269 48 L C 1.411 178.268 176.870 -0.021 0.000 1.084 48 L CA -1.122 53.696 54.840 -0.037 0.000 0.802 48 L CB 0.772 42.816 42.059 -0.025 0.000 1.175 48 L HN 0.147 nan 8.230 nan 0.000 0.448 49 R N 1.980 122.475 120.500 -0.009 0.000 2.643 49 R HA 0.058 4.406 4.340 0.013 0.000 0.270 49 R C -1.564 174.746 176.300 0.016 0.000 1.061 49 R CA -1.221 54.877 56.100 -0.003 0.000 1.107 49 R CB 0.083 30.382 30.300 -0.002 0.000 0.999 49 R HN 0.355 nan 8.270 nan 0.000 0.460 50 P HA -0.253 nan 4.420 nan 0.000 0.216 50 P C 1.122 178.460 177.300 0.063 0.000 1.157 50 P CA 1.146 64.267 63.100 0.035 0.000 0.880 50 P CB 0.048 31.762 31.700 0.023 0.000 0.791 51 I N -0.307 120.296 120.570 0.055 0.000 2.226 51 I HA -0.224 3.954 4.170 0.013 0.000 0.245 51 I C 1.424 177.610 176.117 0.115 0.000 1.100 51 I CA 1.918 63.264 61.300 0.076 0.000 1.374 51 I CB -0.850 37.179 38.000 0.047 0.000 1.057 51 I HN -0.148 nan 8.210 nan 0.000 0.413 52 D N 0.686 121.138 120.400 0.088 0.000 2.144 52 D HA -0.076 4.572 4.640 0.013 0.000 0.200 52 D C 2.224 178.640 176.300 0.193 0.000 0.978 52 D CA 1.424 55.496 54.000 0.121 0.000 0.833 52 D CB -0.207 40.625 40.800 0.053 0.000 0.961 52 D HN 0.495 nan 8.370 nan 0.000 0.470 53 A N 0.727 123.633 122.820 0.143 0.000 1.930 53 A HA -0.108 4.220 4.320 0.013 0.000 0.217 53 A C 2.126 179.854 177.584 0.240 0.000 1.175 53 A CA 0.780 52.923 52.037 0.177 0.000 0.627 53 A CB -0.482 18.608 19.000 0.150 0.000 0.815 53 A HN 0.230 nan 8.150 nan 0.000 0.443 54 L N -1.694 119.651 121.223 0.203 0.000 2.072 54 L HA -0.056 4.291 4.340 0.013 0.000 0.205 54 L C 2.255 179.239 176.870 0.191 0.000 1.079 54 L CA 2.182 57.135 54.840 0.189 0.000 0.752 54 L CB -0.912 41.232 42.059 0.141 0.000 0.906 54 L HN 0.512 nan 8.230 nan 0.000 0.436 55 Y N -0.785 119.573 120.300 0.098 0.000 2.145 55 Y HA -0.323 4.234 4.550 0.012 0.000 0.286 55 Y C 2.347 178.285 175.900 0.064 0.000 1.145 55 Y CA 2.150 60.292 58.100 0.070 0.000 1.148 55 Y CB -0.624 37.873 38.460 0.061 0.000 0.981 55 Y HN 0.275 nan 8.280 nan 0.000 0.507 56 F N 0.385 120.360 119.950 0.042 0.000 2.095 56 F HA -0.238 4.293 4.527 0.007 0.000 0.298 56 F C 2.469 178.169 175.800 -0.166 0.000 1.104 56 F CA 2.100 60.020 58.000 -0.134 0.000 1.232 56 F CB -0.625 38.217 39.000 -0.264 0.000 0.987 56 F HN 0.017 nan 8.300 nan 0.000 0.475 57 S N -0.199 115.606 115.700 0.175 0.000 2.368 57 S HA -0.182 4.296 4.470 0.013 0.000 0.225 57 S C 2.147 176.817 174.600 0.116 0.000 1.030 57 S CA 1.404 59.809 58.200 0.341 0.000 0.999 57 S CB -0.650 62.835 63.200 0.475 0.000 0.844 57 S HN 0.254 nan 8.310 nan 0.000 0.459 58 V N 2.133 122.029 119.914 -0.030 0.000 2.307 58 V HA -0.144 3.984 4.120 0.013 0.000 0.245 58 V C 2.507 178.457 176.094 -0.239 0.000 1.045 58 V CA 1.779 64.004 62.300 -0.124 0.000 1.024 58 V CB -0.945 30.801 31.823 -0.129 0.000 0.651 58 V HN 0.578 nan 8.190 nan 0.000 0.449 59 V N -2.548 117.117 119.914 -0.415 0.000 2.759 59 V HA -0.161 3.967 4.120 0.013 0.000 0.256 59 V C 2.091 177.987 176.094 -0.331 0.000 1.080 59 V CA 2.236 64.286 62.300 -0.417 0.000 1.101 59 V CB -1.226 30.240 31.823 -0.595 0.000 0.698 59 V HN 0.528 nan 8.190 nan 0.000 0.477 60 T N 1.442 115.778 114.554 -0.362 0.000 2.698 60 T HA 0.090 4.448 4.350 0.013 0.000 0.260 60 T C 1.864 176.481 174.700 -0.139 0.000 1.044 60 T CA 1.942 63.880 62.100 -0.271 0.000 1.149 60 T CB -0.350 68.392 68.868 -0.209 0.000 0.864 60 T HN 0.418 nan 8.240 nan 0.000 0.419 61 L N 1.534 122.682 121.223 -0.126 0.000 2.275 61 L HA -0.044 4.304 4.340 0.013 0.000 0.215 61 L C 2.679 179.484 176.870 -0.107 0.000 1.119 61 L CA 1.332 56.081 54.840 -0.152 0.000 0.790 61 L CB -1.016 40.901 42.059 -0.237 0.000 0.919 61 L HN 0.460 nan 8.230 nan 0.000 0.443 62 T N -4.978 109.492 114.554 -0.141 0.000 3.129 62 T HA -0.018 4.339 4.350 0.013 0.000 0.251 62 T C 1.191 175.981 174.700 0.150 0.000 1.117 62 T CA 0.681 62.690 62.100 -0.152 0.000 1.034 62 T CB -0.249 68.499 68.868 -0.201 0.000 0.968 62 T HN 0.463 nan 8.240 nan 0.000 0.526 63 T N -1.372 113.218 114.554 0.061 0.000 5.334 63 T HA -0.256 4.102 4.350 0.013 0.000 0.288 63 T C 1.060 175.754 174.700 -0.009 0.000 1.733 63 T CA 0.725 62.841 62.100 0.027 0.000 2.925 63 T CB -2.764 66.141 68.868 0.062 0.000 1.649 63 T HN 0.357 nan 8.240 nan 0.000 1.007 64 V N 1.271 121.159 119.914 -0.042 0.000 2.307 64 V HA 0.253 4.381 4.120 0.013 0.000 0.245 64 V C 2.745 178.794 176.094 -0.074 0.000 1.045 64 V CA 2.025 64.294 62.300 -0.051 0.000 1.024 64 V CB -1.362 30.414 31.823 -0.078 0.000 0.651 64 V HN 1.874 nan 8.190 nan 0.000 0.449 65 G N 0.831 109.549 108.800 -0.137 0.000 2.249 65 G HA2 -0.298 3.670 3.960 0.013 0.000 0.273 65 G HA3 -0.298 3.670 3.960 0.013 0.000 0.273 65 G C 0.004 174.856 174.900 -0.079 0.000 1.036 65 G CA 0.458 45.474 45.100 -0.140 0.000 0.824 65 G HN 0.621 nan 8.290 nan 0.000 0.504 66 E N 0.513 120.679 120.200 -0.057 0.000 1.979 66 E HA 0.440 4.798 4.350 0.013 0.000 0.285 66 E C 0.385 177.070 176.600 0.142 0.000 1.188 66 E CA 0.485 56.917 56.400 0.053 0.000 1.214 66 E CB 0.551 30.315 29.700 0.106 0.000 1.210 66 E HN 0.287 nan 8.360 nan 0.000 0.477 67 T N 1.017 115.627 114.554 0.093 0.000 3.003 67 T HA 0.291 4.649 4.350 0.013 0.000 0.354 67 T C -2.748 172.043 174.700 0.152 0.000 1.651 67 T CA -1.478 60.724 62.100 0.169 0.000 1.103 67 T CB 1.085 70.090 68.868 0.228 0.000 1.450 67 T HN -0.014 nan 8.240 nan 0.000 0.484 68 P HA 0.438 nan 4.420 nan 0.000 0.274 68 P C -2.441 175.001 177.300 0.237 0.000 1.246 68 P CA -1.027 62.164 63.100 0.152 0.000 0.795 68 P CB 0.096 31.865 31.700 0.115 0.000 1.006 69 P HA 0.255 nan 4.420 nan 0.000 0.274 69 P C -2.524 174.885 177.300 0.183 0.000 1.256 69 P CA -1.273 61.979 63.100 0.253 0.000 0.795 69 P CB -0.690 31.116 31.700 0.178 0.000 1.038 70 P HA 0.168 nan 4.420 nan 0.000 0.270 70 P C 0.730 178.074 177.300 0.074 0.000 1.223 70 P CA 0.083 63.208 63.100 0.041 0.000 0.785 70 P CB 0.362 32.144 31.700 0.136 0.000 0.923 71 Q N -0.667 119.157 119.800 0.041 0.000 2.391 71 Q HA 0.049 4.397 4.340 0.013 0.000 0.211 71 Q C 0.593 176.621 176.000 0.046 0.000 0.908 71 Q CA 0.623 56.449 55.803 0.040 0.000 0.920 71 Q CB 0.133 28.880 28.738 0.016 0.000 1.056 71 Q HN 0.617 nan 8.270 nan 0.000 0.523 72 T N -2.041 112.551 114.554 0.063 0.000 2.928 72 T HA 0.164 4.522 4.350 0.013 0.000 0.284 72 T C 0.333 175.098 174.700 0.109 0.000 1.008 72 T CA -0.766 61.373 62.100 0.066 0.000 1.057 72 T CB 1.458 70.370 68.868 0.073 0.000 1.018 72 T HN -0.188 nan 8.240 nan 0.000 0.493 73 D N 0.352 120.782 120.400 0.051 0.000 2.144 73 D HA 0.004 4.652 4.640 0.013 0.000 0.199 73 D C 1.514 177.927 176.300 0.188 0.000 0.984 73 D CA 1.000 55.038 54.000 0.063 0.000 0.834 73 D CB -0.300 40.473 40.800 -0.045 0.000 0.955 73 D HN 0.666 nan 8.370 nan 0.000 0.465 74 F N 0.983 121.013 119.950 0.134 0.000 2.134 74 F HA -0.121 4.413 4.527 0.012 0.000 0.299 74 F C 2.555 178.571 175.800 0.359 0.000 1.097 74 F CA 0.796 58.925 58.000 0.215 0.000 1.264 74 F CB -0.125 38.984 39.000 0.181 0.000 1.001 74 F HN 0.053 nan 8.300 nan 0.000 0.479 75 G N 0.120 109.236 108.800 0.526 0.000 2.440 75 G HA2 -0.256 3.712 3.960 0.013 0.000 0.218 75 G HA3 -0.256 3.712 3.960 0.013 0.000 0.218 75 G C 1.578 176.760 174.900 0.470 0.000 1.154 75 G CA 0.752 46.176 45.100 0.541 0.000 0.767 75 G HN 0.252 nan 8.290 nan 0.000 0.552 76 K N -0.095 120.508 120.400 0.338 0.000 2.025 76 K HA 0.068 4.395 4.320 0.013 0.000 0.207 76 K C 2.467 179.223 176.600 0.261 0.000 1.049 76 K CA 0.953 57.408 56.287 0.280 0.000 0.933 76 K CB -0.237 32.382 32.500 0.198 0.000 0.714 76 K HN 0.324 nan 8.250 nan 0.000 0.438 77 I N 0.342 121.067 120.570 0.258 0.000 2.179 77 I HA -0.271 3.907 4.170 0.013 0.000 0.242 77 I C 2.305 178.522 176.117 0.168 0.000 1.088 77 I CA 1.201 62.627 61.300 0.210 0.000 1.357 77 I CB -0.269 37.876 38.000 0.241 0.000 1.051 77 I HN 0.068 nan 8.210 nan 0.000 0.409 78 F N 1.762 121.701 119.950 -0.018 0.000 2.134 78 F HA -0.249 4.285 4.527 0.011 0.000 0.299 78 F C 2.542 178.294 175.800 -0.081 0.000 1.097 78 F CA 2.021 59.843 58.000 -0.297 0.000 1.264 78 F CB -0.494 37.837 39.000 -1.116 0.000 1.001 78 F HN -0.062 nan 8.300 nan 0.000 0.479 79 T N 1.469 116.188 114.554 0.276 0.000 2.746 79 T HA -0.190 4.167 4.350 0.013 0.000 0.267 79 T C 2.104 176.918 174.700 0.190 0.000 1.039 79 T CA 1.889 64.214 62.100 0.374 0.000 1.142 79 T CB -0.467 68.718 68.868 0.529 0.000 0.866 79 T HN 0.282 nan 8.240 nan 0.000 0.444 80 I N 0.693 121.360 120.570 0.162 0.000 2.127 80 I HA -0.173 4.004 4.170 0.013 0.000 0.241 80 I C 2.264 178.497 176.117 0.194 0.000 1.075 80 I CA 1.405 62.810 61.300 0.175 0.000 1.334 80 I CB -0.362 37.752 38.000 0.189 0.000 1.040 80 I HN 0.206 nan 8.210 nan 0.000 0.405 81 L N -0.918 120.344 121.223 0.065 0.000 2.093 81 L HA -0.242 4.106 4.340 0.013 0.000 0.208 81 L C 2.621 179.457 176.870 -0.057 0.000 1.085 81 L CA 1.419 56.266 54.840 0.012 0.000 0.755 81 L CB -0.778 41.213 42.059 -0.113 0.000 0.904 81 L HN 0.257 nan 8.230 nan 0.000 0.435 82 Y N 0.768 120.812 120.300 -0.427 0.000 2.165 82 Y HA -0.283 4.274 4.550 0.012 0.000 0.286 82 Y C 2.497 178.298 175.900 -0.165 0.000 1.155 82 Y CA 1.436 59.271 58.100 -0.442 0.000 1.164 82 Y CB 0.063 38.168 38.460 -0.593 0.000 0.978 82 Y HN 0.026 nan 8.280 nan 0.000 0.513 83 I N -1.015 119.514 120.570 -0.068 0.000 2.142 83 I HA -0.335 3.843 4.170 0.013 0.000 0.240 83 I C 1.847 177.828 176.117 -0.226 0.000 1.078 83 I CA 1.360 62.546 61.300 -0.190 0.000 1.343 83 I CB -0.479 37.383 38.000 -0.229 0.000 1.046 83 I HN 0.140 nan 8.210 nan 0.000 0.405 84 F N 0.573 120.476 119.950 -0.078 0.000 2.171 84 F HA -0.161 4.374 4.527 0.014 0.000 0.300 84 F C 2.281 178.031 175.800 -0.083 0.000 1.090 84 F CA 1.449 59.408 58.000 -0.068 0.000 1.293 84 F CB -0.368 38.600 39.000 -0.054 0.000 1.013 84 F HN -0.026 nan 8.300 nan 0.000 0.486 85 I N -1.464 119.139 120.570 0.056 0.000 2.852 85 I HA -0.022 4.156 4.170 0.013 0.000 0.264 85 I C 2.464 178.526 176.117 -0.092 0.000 1.179 85 I CA 1.117 62.407 61.300 -0.016 0.000 1.480 85 I CB -0.678 37.299 38.000 -0.038 0.000 1.111 85 I HN 0.131 nan 8.210 nan 0.000 0.441 86 G N 0.453 109.131 108.800 -0.203 0.000 2.719 86 G HA2 -0.004 3.963 3.960 0.013 0.000 0.211 86 G HA3 -0.004 3.963 3.960 0.013 0.000 0.211 86 G C 1.619 176.414 174.900 -0.174 0.000 1.140 86 G CA -0.149 44.789 45.100 -0.268 0.000 0.790 86 G HN 0.273 nan 8.290 nan 0.000 0.529 87 I N 1.214 121.715 120.570 -0.115 0.000 2.179 87 I HA -0.055 4.123 4.170 0.013 0.000 0.242 87 I C 2.698 178.898 176.117 0.138 0.000 1.088 87 I CA 1.601 62.918 61.300 0.028 0.000 1.357 87 I CB -0.176 37.831 38.000 0.011 0.000 1.051 87 I HN 0.169 nan 8.210 nan 0.000 0.409 88 G N 1.036 109.875 108.800 0.066 0.000 2.440 88 G HA2 -0.319 3.649 3.960 0.013 0.000 0.218 88 G HA3 -0.319 3.649 3.960 0.013 0.000 0.218 88 G C 1.573 176.530 174.900 0.095 0.000 1.154 88 G CA 1.107 46.257 45.100 0.083 0.000 0.767 88 G HN 0.445 nan 8.290 nan 0.000 0.552 89 L N 0.776 122.022 121.223 0.039 0.000 1.994 89 L HA 0.008 4.355 4.340 0.013 0.000 0.208 89 L C 2.889 179.784 176.870 0.041 0.000 1.071 89 L CA 1.601 56.455 54.840 0.023 0.000 0.745 89 L CB -0.759 41.275 42.059 -0.041 0.000 0.892 89 L HN 0.065 nan 8.230 nan 0.000 0.431 90 V N -0.347 119.553 119.914 -0.023 0.000 2.324 90 V HA -0.317 3.811 4.120 0.013 0.000 0.250 90 V C 2.364 178.408 176.094 -0.083 0.000 1.060 90 V CA 2.298 64.545 62.300 -0.088 0.000 1.042 90 V CB -0.798 30.879 31.823 -0.243 0.000 0.650 90 V HN 0.412 nan 8.190 nan 0.000 0.450 91 F N 0.856 120.839 119.950 0.054 0.000 2.456 91 F HA 0.105 4.639 4.527 0.012 0.000 0.298 91 F C 2.261 178.121 175.800 0.101 0.000 1.104 91 F CA 1.069 59.104 58.000 0.059 0.000 1.435 91 F CB -0.885 38.117 39.000 0.002 0.000 1.078 91 F HN 0.185 nan 8.300 nan 0.000 0.546 92 G N -0.683 108.265 108.800 0.247 0.000 2.408 92 G HA2 -0.283 3.685 3.960 0.013 0.000 0.217 92 G HA3 -0.283 3.685 3.960 0.013 0.000 0.217 92 G C 1.652 176.693 174.900 0.235 0.000 1.150 92 G CA 0.489 45.724 45.100 0.226 0.000 0.776 92 G HN 0.405 nan 8.290 nan 0.000 0.542 93 F N 1.128 121.105 119.950 0.046 0.000 2.113 93 F HA 0.047 4.581 4.527 0.012 0.000 0.297 93 F C 2.461 178.294 175.800 0.055 0.000 1.103 93 F CA 1.138 59.141 58.000 0.004 0.000 1.248 93 F CB -0.038 38.921 39.000 -0.068 0.000 0.999 93 F HN 0.060 nan 8.300 nan 0.000 0.475 94 I N -0.016 120.505 120.570 -0.081 0.000 2.264 94 I HA -0.341 3.837 4.170 0.013 0.000 0.248 94 I C 2.358 178.456 176.117 -0.033 0.000 1.111 94 I CA 1.747 62.954 61.300 -0.156 0.000 1.382 94 I CB -0.733 37.228 38.000 -0.066 0.000 1.060 94 I HN 0.274 nan 8.210 nan 0.000 0.418 95 H N 1.516 120.583 119.070 -0.005 0.000 2.456 95 H HA -0.094 4.470 4.556 0.013 0.000 0.296 95 H C 1.933 177.260 175.328 -0.002 0.000 1.079 95 H CA 1.454 57.517 56.048 0.025 0.000 1.322 95 H CB 0.218 30.021 29.762 0.069 0.000 1.388 95 H HN 0.028 nan 8.280 nan 0.000 0.538 96 K N -0.184 120.143 120.400 -0.122 0.000 2.284 96 K HA 0.015 4.343 4.320 0.013 0.000 0.198 96 K C 2.053 178.609 176.600 -0.072 0.000 1.048 96 K CA 0.424 56.639 56.287 -0.121 0.000 0.987 96 K CB -0.339 32.189 32.500 0.048 0.000 0.800 96 K HN 0.284 nan 8.250 nan 0.000 0.486 97 L N 0.978 122.116 121.223 -0.141 0.000 2.201 97 L HA -0.001 4.347 4.340 0.013 0.000 0.212 97 L C 1.784 178.576 176.870 -0.130 0.000 1.105 97 L CA 1.584 56.352 54.840 -0.121 0.000 0.775 97 L CB -0.316 41.541 42.059 -0.336 0.000 0.913 97 L HN 0.093 nan 8.230 nan 0.000 0.440 98 A N -2.311 120.438 122.820 -0.118 0.000 2.197 98 A HA 0.225 4.552 4.320 0.013 0.000 0.210 98 A C 1.903 179.430 177.584 -0.095 0.000 1.180 98 A CA 0.820 52.806 52.037 -0.085 0.000 0.846 98 A CB -0.081 18.897 19.000 -0.037 0.000 0.884 98 A HN 0.225 nan 8.150 nan 0.000 0.487 99 V N 0.045 119.873 119.914 -0.142 0.000 2.922 99 V HA -0.013 4.114 4.120 0.013 0.000 0.242 99 V C 1.389 177.404 176.094 -0.132 0.000 1.094 99 V CA 1.566 63.777 62.300 -0.148 0.000 1.106 99 V CB -0.395 31.278 31.823 -0.251 0.000 0.799 99 V HN 0.504 nan 8.190 nan 0.000 0.474 100 N N -0.875 117.739 118.700 -0.142 0.000 2.236 100 N HA 0.136 4.884 4.740 0.013 0.000 0.196 100 N C 0.874 176.276 175.510 -0.180 0.000 1.114 100 N CA 0.395 53.367 53.050 -0.129 0.000 0.859 100 N CB 1.282 39.715 38.487 -0.091 0.000 0.982 100 N HN 0.302 nan 8.380 nan 0.000 0.493 101 V N -0.966 118.825 119.914 -0.204 0.000 3.279 101 V HA 0.078 4.206 4.120 0.013 0.000 0.213 101 V C 1.593 177.583 176.094 -0.173 0.000 1.335 101 V CA 0.229 62.376 62.300 -0.256 0.000 1.317 101 V CB -0.134 31.432 31.823 -0.427 0.000 1.209 101 V HN -0.048 nan 8.190 nan 0.000 0.525 102 Q N 0.408 120.124 119.800 -0.140 0.000 2.230 102 Q HA -0.056 4.292 4.340 0.013 0.000 0.202 102 Q C 1.855 177.810 176.000 -0.075 0.000 0.963 102 Q CA 1.545 57.290 55.803 -0.096 0.000 0.866 102 Q CB -0.279 28.415 28.738 -0.074 0.000 0.931 102 Q HN 0.505 nan 8.270 nan 0.000 0.452 103 L N 0.536 121.713 121.223 -0.077 0.000 1.961 103 L HA -0.009 4.339 4.340 0.013 0.000 0.210 103 L C -1.014 175.822 176.870 -0.056 0.000 1.072 103 L CA 1.985 56.789 54.840 -0.059 0.000 0.749 103 L CB -1.430 40.593 42.059 -0.059 0.000 0.889 103 L HN 0.111 nan 8.230 nan 0.000 0.432 104 P HA -0.202 nan 4.420 nan 0.000 0.215 104 P C 2.050 179.317 177.300 -0.055 0.000 1.157 104 P CA 2.055 65.120 63.100 -0.059 0.000 0.874 104 P CB -0.158 31.500 31.700 -0.069 0.000 0.790 105 S N -0.472 115.189 115.700 -0.066 0.000 2.399 105 S HA -0.227 4.251 4.470 0.013 0.000 0.235 105 S C 1.703 176.277 174.600 -0.043 0.000 1.063 105 S CA 2.054 60.219 58.200 -0.059 0.000 1.070 105 S CB -1.040 62.120 63.200 -0.066 0.000 0.904 105 S HN 0.201 nan 8.310 nan 0.000 0.456 106 I N -2.121 118.425 120.570 -0.040 0.000 3.708 106 I HA 0.249 4.427 4.170 0.013 0.000 0.302 106 I C 2.090 178.191 176.117 -0.027 0.000 1.255 106 I CA 0.127 61.409 61.300 -0.030 0.000 1.362 106 I CB -0.317 37.667 38.000 -0.026 0.000 1.100 106 I HN 0.236 nan 8.210 nan 0.000 0.434 107 L N 1.573 122.778 121.223 -0.031 0.000 1.993 107 L HA -0.012 4.335 4.340 0.013 0.000 0.206 107 L C 2.538 179.393 176.870 -0.025 0.000 1.074 107 L CA 2.051 56.876 54.840 -0.026 0.000 0.746 107 L CB -0.680 41.361 42.059 -0.030 0.000 0.896 107 L HN 0.148 nan 8.230 nan 0.000 0.435 108 S N -0.020 115.662 115.700 -0.029 0.000 2.419 108 S HA -0.189 4.288 4.470 0.013 0.000 0.235 108 S C 1.698 176.284 174.600 -0.023 0.000 1.019 108 S CA 1.340 59.524 58.200 -0.026 0.000 0.982 108 S CB -0.726 62.456 63.200 -0.031 0.000 0.789 108 S HN 0.612 nan 8.310 nan 0.000 0.490 109 N N 1.017 119.703 118.700 -0.024 0.000 2.515 109 N HA 0.012 4.760 4.740 0.013 0.000 0.185 109 N C 1.071 176.571 175.510 -0.017 0.000 1.109 109 N CA 0.232 53.269 53.050 -0.021 0.000 0.903 109 N CB -0.209 38.264 38.487 -0.023 0.000 0.969 109 N HN 0.241 nan 8.380 nan 0.000 0.450 110 L N 0.230 121.442 121.223 -0.017 0.000 2.611 110 L HA 0.339 4.687 4.340 0.013 0.000 0.229 110 L C -0.605 176.257 176.870 -0.012 0.000 1.137 110 L CA 0.074 54.905 54.840 -0.014 0.000 0.901 110 L CB 0.090 42.141 42.059 -0.014 0.000 1.098 110 L HN -0.148 nan 8.230 nan 0.000 0.456 111 V N 1.396 121.302 119.914 -0.013 0.000 2.385 111 V HA 0.300 4.428 4.120 0.013 0.000 0.269 111 V C -1.220 174.868 176.094 -0.011 0.000 1.043 111 V CA -1.387 60.905 62.300 -0.012 0.000 0.906 111 V CB 0.291 32.106 31.823 -0.013 0.000 0.995 111 V HN 0.295 nan 8.190 nan 0.000 0.467 112 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