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 1f30_1_B DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.871 68.868 0.006 0.000 0.612 13 N N 1.285 119.990 118.700 0.009 0.000 1.920 13 N HA -0.018 4.722 4.740 0.001 0.000 0.307 13 N C -0.395 175.124 175.510 0.014 0.000 1.305 13 N CA 0.349 53.406 53.050 0.013 0.000 0.800 13 N CB -0.013 38.482 38.487 0.014 0.000 1.035 13 N HN 0.275 nan 8.380 nan 0.000 0.498 14 L N 3.607 124.841 121.223 0.019 0.000 2.334 14 L HA 0.345 4.686 4.340 0.001 0.000 0.277 14 L C -0.052 176.839 176.870 0.035 0.000 1.075 14 L CA -0.926 53.925 54.840 0.020 0.000 0.804 14 L CB 0.957 43.027 42.059 0.018 0.000 1.174 14 L HN 0.317 nan 8.230 nan 0.000 0.438 15 L N 1.935 123.176 121.223 0.031 0.000 2.379 15 L HA 0.292 4.632 4.340 0.001 0.000 0.269 15 L C -0.240 176.675 176.870 0.075 0.000 1.084 15 L CA -0.011 54.861 54.840 0.055 0.000 0.802 15 L CB 0.352 42.432 42.059 0.035 0.000 1.175 15 L HN 0.288 nan 8.230 nan 0.000 0.448 16 Y N 0.755 121.053 120.300 -0.003 0.000 2.411 16 Y HA 0.413 4.964 4.550 0.001 0.000 0.333 16 Y C 0.211 176.109 175.900 -0.004 0.000 1.186 16 Y CA 0.512 58.610 58.100 -0.003 0.000 1.381 16 Y CB 0.881 39.340 38.460 -0.003 0.000 1.273 16 Y HN 0.633 nan 8.280 nan 0.000 0.546 17 T N 5.876 119.837 114.554 -0.987 0.000 3.047 17 T HA 0.269 4.619 4.350 0.001 0.000 0.340 17 T C 0.068 174.293 174.700 -0.790 0.000 1.421 17 T CA -0.837 60.806 62.100 -0.763 0.000 1.090 17 T CB 1.022 69.701 68.868 -0.315 0.000 1.292 17 T HN 0.838 nan 8.240 nan 0.000 0.480 18 R N 2.037 122.216 120.500 -0.535 0.000 2.377 18 R HA 0.044 4.384 4.340 0.001 0.000 0.207 18 R C 0.853 177.051 176.300 -0.170 0.000 1.075 18 R CA 0.006 55.945 56.100 -0.268 0.000 1.035 18 R CB -0.141 30.090 30.300 -0.116 0.000 0.857 18 R HN 0.395 nan 8.270 nan 0.000 0.475 19 N N 1.974 120.561 118.700 -0.188 0.000 2.429 19 N HA -0.105 4.635 4.740 0.001 0.000 0.271 19 N C 0.378 175.836 175.510 -0.085 0.000 1.272 19 N CA 0.405 53.386 53.050 -0.115 0.000 0.921 19 N CB 0.777 39.199 38.487 -0.108 0.000 1.128 19 N HN 0.032 nan 8.380 nan 0.000 0.481 20 D N 2.936 123.303 120.400 -0.056 0.000 2.230 20 D HA -0.196 4.445 4.640 0.001 0.000 0.189 20 D C 0.213 176.495 176.300 -0.030 0.000 1.006 20 D CA 1.076 55.056 54.000 -0.034 0.000 0.853 20 D CB -0.143 40.642 40.800 -0.025 0.000 0.959 20 D HN 0.381 nan 8.370 nan 0.000 0.449 21 V N 1.161 121.056 119.914 -0.031 0.000 3.035 21 V HA -0.203 3.917 4.120 0.001 0.000 0.279 21 V C 0.855 176.937 176.094 -0.020 0.000 1.460 21 V CA 0.756 63.041 62.300 -0.026 0.000 1.463 21 V CB -0.661 31.144 31.823 -0.030 0.000 0.834 21 V HN 0.434 nan 8.190 nan 0.000 0.478 22 S N 2.583 118.275 115.700 -0.013 0.000 2.560 22 S HA 0.063 4.534 4.470 0.001 0.000 0.284 22 S C 0.650 175.245 174.600 -0.007 0.000 1.327 22 S CA -0.137 58.059 58.200 -0.007 0.000 1.055 22 S CB 0.726 63.923 63.200 -0.005 0.000 0.868 22 S HN 0.736 nan 8.310 nan 0.000 0.506 23 D N 1.706 122.106 120.400 -0.001 0.000 2.309 23 D HA -0.064 4.577 4.640 0.001 0.000 0.212 23 D C 1.905 178.204 176.300 -0.001 0.000 0.968 23 D CA 1.326 55.327 54.000 0.001 0.000 0.882 23 D CB -0.203 40.602 40.800 0.009 0.000 0.918 23 D HN 0.566 nan 8.370 nan 0.000 0.503 24 S N 0.343 116.041 115.700 -0.002 0.000 2.344 24 S HA -0.187 4.284 4.470 0.001 0.000 0.217 24 S C 1.739 176.335 174.600 -0.006 0.000 1.033 24 S CA 1.142 59.340 58.200 -0.003 0.000 1.017 24 S CB -0.111 63.087 63.200 -0.003 0.000 0.941 24 S HN 0.228 nan 8.310 nan 0.000 0.430 25 E N 0.660 120.855 120.200 -0.009 0.000 2.208 25 E HA -0.071 4.280 4.350 0.001 0.000 0.193 25 E C 2.249 178.841 176.600 -0.014 0.000 0.988 25 E CA 0.679 57.072 56.400 -0.012 0.000 0.828 25 E CB -0.035 29.656 29.700 -0.014 0.000 0.763 25 E HN 0.498 nan 8.360 nan 0.000 0.478 26 K N 1.358 121.749 120.400 -0.014 0.000 1.978 26 K HA -0.162 4.158 4.320 0.001 0.000 0.214 26 K C 2.094 178.686 176.600 -0.014 0.000 1.049 26 K CA 1.405 57.682 56.287 -0.017 0.000 0.939 26 K CB -0.099 32.391 32.500 -0.017 0.000 0.721 26 K HN -0.025 nan 8.250 nan 0.000 0.441 27 K N 0.440 120.835 120.400 -0.009 0.000 2.103 27 K HA -0.157 4.163 4.320 0.001 0.000 0.207 27 K C 2.231 178.826 176.600 -0.008 0.000 1.048 27 K CA 1.335 57.619 56.287 -0.006 0.000 0.930 27 K CB -0.194 32.304 32.500 -0.003 0.000 0.716 27 K HN 0.175 nan 8.250 nan 0.000 0.444 28 A N 1.095 123.910 122.820 -0.009 0.000 1.877 28 A HA -0.154 4.166 4.320 0.001 0.000 0.216 28 A C 2.294 179.871 177.584 -0.013 0.000 1.186 28 A CA 2.048 54.079 52.037 -0.009 0.000 0.620 28 A CB -0.988 18.006 19.000 -0.009 0.000 0.822 28 A HN 0.247 nan 8.150 nan 0.000 0.443 29 T N -0.161 114.383 114.554 -0.016 0.000 2.674 29 T HA -0.123 4.227 4.350 0.001 0.000 0.265 29 T C 1.882 176.569 174.700 -0.022 0.000 1.039 29 T CA 1.587 63.674 62.100 -0.021 0.000 1.150 29 T CB -0.579 68.275 68.868 -0.024 0.000 0.864 29 T HN 0.129 nan 8.240 nan 0.000 0.427 30 V N 1.709 121.611 119.914 -0.019 0.000 2.370 30 V HA -0.189 3.931 4.120 0.001 0.000 0.252 30 V C 2.711 178.795 176.094 -0.015 0.000 1.068 30 V CA 1.713 64.002 62.300 -0.019 0.000 1.061 30 V CB -0.524 31.290 31.823 -0.014 0.000 0.656 30 V HN 0.415 nan 8.190 nan 0.000 0.455 31 E N -0.290 119.903 120.200 -0.012 0.000 2.076 31 E HA -0.138 4.212 4.350 0.001 0.000 0.190 31 E C 2.094 178.689 176.600 -0.009 0.000 0.979 31 E CA 0.942 57.337 56.400 -0.008 0.000 0.807 31 E CB -0.280 29.417 29.700 -0.005 0.000 0.761 31 E HN 0.458 nan 8.360 nan 0.000 0.454 32 L N 1.082 122.297 121.223 -0.012 0.000 1.989 32 L HA -0.176 4.164 4.340 0.001 0.000 0.211 32 L C 2.359 179.218 176.870 -0.017 0.000 1.071 32 L CA 1.600 56.433 54.840 -0.013 0.000 0.749 32 L CB -0.844 41.205 42.059 -0.017 0.000 0.890 32 L HN 0.118 nan 8.230 nan 0.000 0.431 33 L N -0.517 120.688 121.223 -0.029 0.000 1.994 33 L HA -0.241 4.100 4.340 0.001 0.000 0.208 33 L C 2.402 179.251 176.870 -0.035 0.000 1.071 33 L CA 1.550 56.362 54.840 -0.046 0.000 0.745 33 L CB -0.903 41.123 42.059 -0.054 0.000 0.892 33 L HN 0.378 nan 8.230 nan 0.000 0.431 34 N N -0.069 118.618 118.700 -0.022 0.000 2.334 34 N HA -0.223 4.517 4.740 0.001 0.000 0.187 34 N C 1.915 177.428 175.510 0.006 0.000 1.016 34 N CA 1.083 54.127 53.050 -0.010 0.000 0.879 34 N CB -0.161 38.323 38.487 -0.005 0.000 0.965 34 N HN 0.306 nan 8.380 nan 0.000 0.438 35 R N 0.616 121.121 120.500 0.009 0.000 2.073 35 R HA -0.035 4.305 4.340 0.001 0.000 0.229 35 R C 1.759 178.090 176.300 0.052 0.000 1.120 35 R CA 0.922 57.037 56.100 0.024 0.000 0.967 35 R CB 0.148 30.459 30.300 0.018 0.000 0.862 35 R HN 0.207 nan 8.270 nan 0.000 0.436 36 Q N 0.144 119.975 119.800 0.051 0.000 2.046 36 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 36 Q C 2.272 178.363 176.000 0.151 0.000 0.975 36 Q CA 1.284 57.163 55.803 0.127 0.000 0.836 36 Q CB -0.402 28.337 28.738 0.001 0.000 0.896 36 Q HN 0.207 nan 8.270 nan 0.000 0.428 37 V N 1.656 121.581 119.914 0.017 0.000 2.282 37 V HA -0.286 3.835 4.120 0.001 0.000 0.249 37 V C 2.405 178.553 176.094 0.090 0.000 1.057 37 V CA 1.706 64.017 62.300 0.019 0.000 1.032 37 V CB -0.651 31.163 31.823 -0.014 0.000 0.645 37 V HN 0.275 nan 8.190 nan 0.000 0.447 38 I N -0.495 120.117 120.570 0.070 0.000 2.127 38 I HA -0.358 3.812 4.170 0.001 0.000 0.241 38 I C 2.684 178.848 176.117 0.078 0.000 1.075 38 I CA 2.232 63.569 61.300 0.062 0.000 1.334 38 I CB -0.516 37.509 38.000 0.042 0.000 1.040 38 I HN 0.399 nan 8.210 nan 0.000 0.405 39 Q N 0.686 120.543 119.800 0.094 0.000 2.045 39 Q HA -0.248 4.093 4.340 0.001 0.000 0.206 39 Q C 2.298 178.315 176.000 0.028 0.000 0.991 39 Q CA 2.143 57.978 55.803 0.054 0.000 0.851 39 Q CB -0.146 28.628 28.738 0.060 0.000 0.911 39 Q HN 0.329 nan 8.270 nan 0.000 0.418 40 F N 0.577 120.490 119.950 -0.061 0.000 2.075 40 F HA -0.198 4.330 4.527 0.001 0.000 0.297 40 F C 2.183 177.954 175.800 -0.049 0.000 1.113 40 F CA 1.224 59.184 58.000 -0.067 0.000 1.218 40 F CB -0.360 38.617 39.000 -0.037 0.000 0.984 40 F HN 0.113 nan 8.300 nan 0.000 0.472 41 I N -0.159 120.514 120.570 0.171 0.000 2.194 41 I HA -0.341 3.829 4.170 0.001 0.000 0.246 41 I C 2.076 178.215 176.117 0.037 0.000 1.093 41 I CA 1.924 63.277 61.300 0.088 0.000 1.355 41 I CB -0.470 37.572 38.000 0.070 0.000 1.046 41 I HN 0.128 nan 8.210 nan 0.000 0.413 42 D N 0.573 120.984 120.400 0.019 0.000 2.183 42 D HA -0.154 4.486 4.640 0.001 0.000 0.203 42 D C 1.943 178.215 176.300 -0.047 0.000 0.969 42 D CA 0.658 54.656 54.000 -0.004 0.000 0.842 42 D CB 0.093 40.894 40.800 0.002 0.000 0.957 42 D HN 0.109 nan 8.370 nan 0.000 0.484 43 L N 0.187 121.345 121.223 -0.108 0.000 2.201 43 L HA -0.053 4.288 4.340 0.001 0.000 0.212 43 L C 2.179 178.969 176.870 -0.134 0.000 1.105 43 L CA 1.698 56.416 54.840 -0.204 0.000 0.775 43 L CB -0.749 41.041 42.059 -0.449 0.000 0.913 43 L HN 0.124 nan 8.230 nan 0.000 0.440 44 S N -1.220 114.439 115.700 -0.068 0.000 2.371 44 S HA -0.150 4.320 4.470 0.001 0.000 0.224 44 S C 2.029 176.585 174.600 -0.074 0.000 1.029 44 S CA 1.224 59.406 58.200 -0.031 0.000 0.978 44 S CB -0.908 62.303 63.200 0.018 0.000 0.833 44 S HN 0.454 nan 8.310 nan 0.000 0.466 45 L N 0.814 122.002 121.223 -0.058 0.000 2.046 45 L HA 0.018 4.358 4.340 0.001 0.000 0.208 45 L C 2.633 179.414 176.870 -0.149 0.000 1.077 45 L CA 1.220 56.019 54.840 -0.069 0.000 0.747 45 L CB -0.598 41.460 42.059 -0.001 0.000 0.896 45 L HN 0.308 nan 8.230 nan 0.000 0.432 46 I N -0.576 119.909 120.570 -0.141 0.000 2.286 46 I HA -0.271 3.900 4.170 0.001 0.000 0.248 46 I C 2.455 178.367 176.117 -0.342 0.000 1.115 46 I CA 1.414 62.559 61.300 -0.258 0.000 1.392 46 I CB -0.464 37.452 38.000 -0.141 0.000 1.065 46 I HN 0.274 nan 8.210 nan 0.000 0.418 47 T N 0.442 114.889 114.554 -0.178 0.000 2.746 47 T HA -0.145 4.205 4.350 0.001 0.000 0.267 47 T C 1.960 176.457 174.700 -0.337 0.000 1.039 47 T CA 1.034 63.053 62.100 -0.134 0.000 1.142 47 T CB -0.083 68.799 68.868 0.023 0.000 0.866 47 T HN 0.138 nan 8.240 nan 0.000 0.444 48 K N 0.997 121.102 120.400 -0.491 0.000 2.211 48 K HA 0.061 4.382 4.320 0.001 0.000 0.203 48 K C 2.478 178.367 176.600 -1.185 0.000 1.050 48 K CA 0.673 56.391 56.287 -0.949 0.000 0.945 48 K CB -0.266 31.598 32.500 -1.059 0.000 0.732 48 K HN 0.305 nan 8.250 nan 0.000 0.451 49 Q N 0.307 119.712 119.800 -0.658 0.000 2.050 49 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 49 Q C 2.038 177.893 176.000 -0.241 0.000 0.980 49 Q CA 1.709 57.341 55.803 -0.285 0.000 0.840 49 Q CB -0.197 28.383 28.738 -0.264 0.000 0.898 49 Q HN 0.266 nan 8.270 nan 0.000 0.424 50 A N -0.158 122.420 122.820 -0.403 0.000 1.877 50 A HA -0.241 4.079 4.320 0.001 0.000 0.216 50 A C 1.912 179.310 177.584 -0.310 0.000 1.186 50 A CA 1.967 53.746 52.037 -0.431 0.000 0.620 50 A CB -1.002 17.856 19.000 -0.237 0.000 0.822 50 A HN 0.556 nan 8.150 nan 0.000 0.443 51 H N -1.262 117.581 119.070 -0.378 0.000 2.265 51 H HA -0.245 4.311 4.556 0.001 0.000 0.293 51 H C 1.878 177.240 175.328 0.056 0.000 1.089 51 H CA 2.826 58.696 56.048 -0.296 0.000 1.244 51 H CB -0.258 29.151 29.762 -0.587 0.000 1.355 51 H HN 0.647 nan 8.280 nan 0.000 0.485 52 W N 0.402 121.752 121.300 0.084 0.000 2.409 52 W HA -0.005 4.655 4.660 0.001 0.000 0.299 52 W C 1.503 178.065 176.519 0.072 0.000 1.203 52 W CA 0.674 58.062 57.345 0.072 0.000 1.298 52 W CB -0.711 28.814 29.460 0.109 0.000 1.127 52 W HN 0.355 nan 8.180 nan 0.000 0.528 53 N N 0.420 119.293 118.700 0.288 0.000 2.270 53 N HA 0.039 4.780 4.740 0.001 0.000 0.198 53 N C 0.699 176.375 175.510 0.276 0.000 1.117 53 N CA 0.256 53.474 53.050 0.280 0.000 0.845 53 N CB 0.012 38.702 38.487 0.338 0.000 0.980 53 N HN 0.233 nan 8.380 nan 0.000 0.486 54 M N -0.029 119.646 119.600 0.125 0.000 2.247 54 M HA 0.452 4.932 4.480 0.001 0.000 0.326 54 M C -0.383 176.062 176.300 0.241 0.000 1.134 54 M CA -0.097 55.354 55.300 0.251 0.000 1.136 54 M CB 1.167 33.875 32.600 0.180 0.000 1.454 54 M HN -0.221 nan 8.290 nan 0.000 0.467 55 R N 0.423 121.049 120.500 0.211 0.000 2.710 55 R HA 0.846 5.187 4.340 0.001 0.000 0.270 55 R C -0.615 175.734 176.300 0.082 0.000 1.021 55 R CA -0.421 55.673 56.100 -0.010 0.000 0.889 55 R CB 2.084 32.338 30.300 -0.077 0.000 1.243 55 R HN 1.175 nan 8.270 nan 0.000 0.464 56 G N 0.344 109.159 108.800 0.025 0.000 2.352 56 G HA2 0.218 4.178 3.960 0.001 0.000 0.324 56 G HA3 0.218 4.178 3.960 0.001 0.000 0.324 56 G C -1.111 173.846 174.900 0.096 0.000 1.249 56 G CA -0.572 44.564 45.100 0.060 0.000 1.053 56 G HN 0.790 nan 8.290 nan 0.000 0.492 57 A N -0.255 122.609 122.820 0.073 0.000 2.540 57 A HA 0.510 4.831 4.320 0.001 0.000 0.239 57 A C 1.337 178.969 177.584 0.081 0.000 1.061 57 A CA 1.655 53.731 52.037 0.064 0.000 0.758 57 A CB -0.502 18.523 19.000 0.041 0.000 0.991 57 A HN 2.312 nan 8.150 nan 0.000 0.502 58 N N 0.598 119.337 118.700 0.065 0.000 2.747 58 N HA -0.235 4.506 4.740 0.001 0.000 0.249 58 N C 0.437 175.977 175.510 0.049 0.000 1.107 58 N CA 0.795 53.865 53.050 0.033 0.000 0.707 58 N CB -1.075 37.410 38.487 -0.002 0.000 1.054 58 N HN 0.795 nan 8.380 nan 0.000 0.555 59 F N 0.877 120.814 119.950 -0.022 0.000 2.014 59 F HA -0.188 4.340 4.527 0.001 0.000 0.295 59 F C 2.199 177.989 175.800 -0.016 0.000 1.145 59 F CA 1.885 59.872 58.000 -0.022 0.000 1.178 59 F CB -0.458 38.516 39.000 -0.043 0.000 0.972 59 F HN 0.197 nan 8.300 nan 0.000 0.476 60 I N 1.335 121.669 120.570 -0.393 0.000 2.113 60 I HA -0.325 3.846 4.170 0.001 0.000 0.242 60 I C 2.469 178.388 176.117 -0.330 0.000 1.064 60 I CA 1.851 62.867 61.300 -0.474 0.000 1.320 60 I CB -1.244 36.692 38.000 -0.106 0.000 1.028 60 I HN 0.332 nan 8.210 nan 0.000 0.406 61 A N -0.759 121.931 122.820 -0.218 0.000 1.902 61 A HA -0.159 4.162 4.320 0.001 0.000 0.217 61 A C 2.382 179.811 177.584 -0.258 0.000 1.181 61 A CA 2.236 54.148 52.037 -0.208 0.000 0.623 61 A CB -1.194 17.705 19.000 -0.169 0.000 0.818 61 A HN 0.339 nan 8.150 nan 0.000 0.443 62 V N -0.594 119.171 119.914 -0.247 0.000 2.379 62 V HA -0.230 3.891 4.120 0.001 0.000 0.245 62 V C 2.432 178.359 176.094 -0.277 0.000 1.044 62 V CA 2.329 64.485 62.300 -0.240 0.000 1.036 62 V CB -1.050 30.691 31.823 -0.136 0.000 0.664 62 V HN 0.863 nan 8.190 nan 0.000 0.453 63 H N 1.090 119.869 119.070 -0.485 0.000 2.289 63 H HA -0.223 4.334 4.556 0.001 0.000 0.296 63 H C 2.230 177.417 175.328 -0.234 0.000 1.091 63 H CA 2.558 58.302 56.048 -0.506 0.000 1.274 63 H CB -0.033 29.079 29.762 -1.084 0.000 1.364 63 H HN 0.547 nan 8.280 nan 0.000 0.490 64 E N -0.211 119.792 120.200 -0.330 0.000 2.072 64 E HA -0.159 4.191 4.350 0.001 0.000 0.190 64 E C 2.422 178.792 176.600 -0.383 0.000 0.982 64 E CA 0.906 57.124 56.400 -0.302 0.000 0.803 64 E CB -0.162 29.423 29.700 -0.192 0.000 0.755 64 E HN 0.546 nan 8.360 nan 0.000 0.453 65 M N 1.033 120.371 119.600 -0.436 0.000 2.144 65 M HA -0.215 4.266 4.480 0.001 0.000 0.260 65 M C 1.969 177.696 176.300 -0.954 0.000 1.067 65 M CA 1.484 56.397 55.300 -0.647 0.000 1.095 65 M CB -0.027 32.199 32.600 -0.623 0.000 1.365 65 M HN 0.116 nan 8.290 nan 0.000 0.406 66 L N -0.340 120.469 121.223 -0.690 0.000 2.083 66 L HA -0.228 4.113 4.340 0.001 0.000 0.209 66 L C 1.903 178.478 176.870 -0.492 0.000 1.083 66 L CA 1.004 55.499 54.840 -0.575 0.000 0.752 66 L CB -0.993 40.893 42.059 -0.288 0.000 0.899 66 L HN 0.275 nan 8.230 nan 0.000 0.433 67 D N 0.256 120.354 120.400 -0.503 0.000 2.218 67 D HA -0.126 4.514 4.640 0.001 0.000 0.204 67 D C 2.100 178.212 176.300 -0.314 0.000 0.976 67 D CA 1.352 55.089 54.000 -0.438 0.000 0.853 67 D CB -0.148 40.407 40.800 -0.408 0.000 0.939 67 D HN 0.344 nan 8.370 nan 0.000 0.481 68 G N 0.100 108.661 108.800 -0.398 0.000 2.404 68 G HA2 -0.234 3.726 3.960 0.001 0.000 0.215 68 G HA3 -0.234 3.726 3.960 0.001 0.000 0.215 68 G C 1.334 176.116 174.900 -0.197 0.000 1.174 68 G CA 0.243 45.158 45.100 -0.308 0.000 0.780 68 G HN 0.146 nan 8.290 nan 0.000 0.537 69 F N 0.937 120.655 119.950 -0.387 0.000 2.102 69 F HA 0.052 4.579 4.527 0.001 0.000 0.298 69 F C 2.629 178.422 175.800 -0.012 0.000 1.105 69 F CA 0.928 58.679 58.000 -0.415 0.000 1.239 69 F CB -1.009 37.787 39.000 -0.339 0.000 0.991 69 F HN 0.073 nan 8.300 nan 0.000 0.474 70 R N 0.114 120.684 120.500 0.116 0.000 2.103 70 R HA -0.175 4.166 4.340 0.001 0.000 0.242 70 R C 2.043 178.392 176.300 0.082 0.000 1.142 70 R CA 2.139 58.278 56.100 0.066 0.000 0.960 70 R CB -0.560 29.690 30.300 -0.083 0.000 0.858 70 R HN 0.244 nan 8.270 nan 0.000 0.439 71 T N 0.532 115.111 114.554 0.043 0.000 2.708 71 T HA -0.125 4.225 4.350 0.001 0.000 0.266 71 T C 1.814 176.578 174.700 0.107 0.000 1.037 71 T CA 1.515 63.642 62.100 0.045 0.000 1.146 71 T CB -0.322 68.551 68.868 0.008 0.000 0.865 71 T HN 0.483 nan 8.240 nan 0.000 0.435 72 A N 1.090 124.037 122.820 0.212 0.000 1.902 72 A HA -0.005 4.316 4.320 0.001 0.000 0.217 72 A C 2.217 179.997 177.584 0.328 0.000 1.181 72 A CA 1.103 53.306 52.037 0.277 0.000 0.623 72 A CB -0.843 18.519 19.000 0.603 0.000 0.818 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 L N 0.051 121.526 121.223 0.419 0.000 1.990 73 L HA -0.192 4.148 4.340 0.001 0.000 0.213 73 L C 2.391 179.448 176.870 0.312 0.000 1.072 73 L CA 1.859 56.956 54.840 0.428 0.000 0.755 73 L CB -0.608 41.633 42.059 0.303 0.000 0.889 73 L HN 0.451 nan 8.230 nan 0.000 0.432 74 I N -0.972 119.702 120.570 0.174 0.000 2.493 74 I HA -0.247 3.924 4.170 0.001 0.000 0.254 74 I C 1.886 178.029 176.117 0.042 0.000 1.160 74 I CA 0.816 62.174 61.300 0.097 0.000 1.445 74 I CB -0.443 37.591 38.000 0.057 0.000 1.086 74 I HN 0.295 nan 8.210 nan 0.000 0.433 75 D N 0.027 120.429 120.400 0.003 0.000 2.097 75 D HA -0.161 4.480 4.640 0.001 0.000 0.197 75 D C 2.127 178.358 176.300 -0.116 0.000 0.984 75 D CA 1.279 55.226 54.000 -0.089 0.000 0.826 75 D CB -0.360 40.338 40.800 -0.169 0.000 0.973 75 D HN 0.376 nan 8.370 nan 0.000 0.460 76 H N 0.860 119.924 119.070 -0.010 0.000 2.321 76 H HA -0.051 4.506 4.556 0.001 0.000 0.300 76 H C 2.407 177.591 175.328 -0.240 0.000 1.087 76 H CA 0.487 56.461 56.048 -0.124 0.000 1.319 76 H CB -0.595 29.097 29.762 -0.116 0.000 1.379 76 H HN 0.140 nan 8.280 nan 0.000 0.501 77 L N 0.720 121.902 121.223 -0.068 0.000 1.990 77 L HA -0.264 4.076 4.340 0.001 0.000 0.213 77 L C 2.194 179.014 176.870 -0.084 0.000 1.072 77 L CA 2.306 57.071 54.840 -0.125 0.000 0.755 77 L CB -0.343 41.737 42.059 0.034 0.000 0.889 77 L HN 0.185 nan 8.230 nan 0.000 0.432 78 D N -1.290 119.084 120.400 -0.043 0.000 2.144 78 D HA -0.200 4.440 4.640 0.001 0.000 0.199 78 D C 1.901 178.170 176.300 -0.050 0.000 0.984 78 D CA 1.781 55.758 54.000 -0.038 0.000 0.834 78 D CB 0.167 40.951 40.800 -0.027 0.000 0.955 78 D HN 0.366 nan 8.370 nan 0.000 0.465 79 T N -0.242 114.277 114.554 -0.059 0.000 2.746 79 T HA -0.133 4.218 4.350 0.001 0.000 0.267 79 T C 1.972 176.631 174.700 -0.069 0.000 1.039 79 T CA 1.094 63.161 62.100 -0.055 0.000 1.142 79 T CB -0.163 68.681 68.868 -0.040 0.000 0.866 79 T HN 0.217 nan 8.240 nan 0.000 0.444 80 M N 0.884 120.420 119.600 -0.106 0.000 2.123 80 M HA 0.028 4.509 4.480 0.001 0.000 0.263 80 M C 2.922 179.171 176.300 -0.086 0.000 1.069 80 M CA 1.468 56.695 55.300 -0.121 0.000 1.133 80 M CB -0.525 31.950 32.600 -0.209 0.000 1.356 80 M HN 0.294 nan 8.290 nan 0.000 0.415 81 A N 0.613 123.387 122.820 -0.077 0.000 1.892 81 A HA -0.216 4.105 4.320 0.001 0.000 0.218 81 A C 1.907 179.468 177.584 -0.040 0.000 1.188 81 A CA 2.022 54.029 52.037 -0.049 0.000 0.631 81 A CB -0.838 18.140 19.000 -0.036 0.000 0.822 81 A HN 0.569 nan 8.150 nan 0.000 0.447 82 E N -1.338 118.839 120.200 -0.040 0.000 2.274 82 E HA -0.157 4.193 4.350 0.001 0.000 0.194 82 E C 2.174 178.753 176.600 -0.036 0.000 0.996 82 E CA 0.784 57.164 56.400 -0.033 0.000 0.840 82 E CB -0.047 29.634 29.700 -0.031 0.000 0.772 82 E HN 0.446 nan 8.360 nan 0.000 0.491 83 R N 1.342 121.816 120.500 -0.043 0.000 2.090 83 R HA -0.023 4.317 4.340 0.001 0.000 0.228 83 R C 1.891 178.167 176.300 -0.039 0.000 1.110 83 R CA 1.547 57.621 56.100 -0.042 0.000 0.973 83 R CB -0.649 29.622 30.300 -0.049 0.000 0.869 83 R HN 0.123 nan 8.270 nan 0.000 0.440 84 A N -0.114 122.682 122.820 -0.039 0.000 1.858 84 A HA -0.083 4.237 4.320 0.001 0.000 0.216 84 A C 2.303 179.869 177.584 -0.029 0.000 1.190 84 A CA 1.781 53.798 52.037 -0.033 0.000 0.617 84 A CB -0.894 18.088 19.000 -0.030 0.000 0.827 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 V N 0.075 119.973 119.914 -0.027 0.000 2.380 85 V HA -0.365 3.755 4.120 0.001 0.000 0.251 85 V C 2.630 178.705 176.094 -0.031 0.000 1.063 85 V CA 2.376 64.662 62.300 -0.024 0.000 1.055 85 V CB -1.033 30.778 31.823 -0.021 0.000 0.657 85 V HN 0.643 nan 8.190 nan 0.000 0.455 86 Q N -0.539 119.240 119.800 -0.035 0.000 2.124 86 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 86 Q C 1.900 177.869 176.000 -0.051 0.000 0.977 86 Q CA 1.305 57.082 55.803 -0.043 0.000 0.850 86 Q CB -0.142 28.571 28.738 -0.041 0.000 0.901 86 Q HN 0.555 nan 8.270 nan 0.000 0.429 87 L N -0.896 120.301 121.223 -0.044 0.000 2.627 87 L HA 0.167 4.508 4.340 0.001 0.000 0.232 87 L C 1.004 177.849 176.870 -0.041 0.000 1.150 87 L CA 0.382 55.195 54.840 -0.044 0.000 0.917 87 L CB -0.024 42.014 42.059 -0.036 0.000 1.104 87 L HN 0.454 nan 8.230 nan 0.000 0.445 88 G N -0.592 108.185 108.800 -0.039 0.000 2.195 88 G HA2 -0.231 3.729 3.960 0.001 0.000 0.246 88 G HA3 -0.231 3.729 3.960 0.001 0.000 0.246 88 G C 0.632 175.524 174.900 -0.013 0.000 0.984 88 G CA -0.163 44.921 45.100 -0.027 0.000 0.633 88 G HN 0.507 nan 8.290 nan 0.000 0.525 89 G N -1.093 107.698 108.800 -0.015 0.000 2.516 89 G HA2 0.580 4.540 3.960 0.001 0.000 0.276 89 G HA3 0.580 4.540 3.960 0.001 0.000 0.276 89 G C -0.396 174.499 174.900 -0.007 0.000 1.390 89 G CA 0.272 45.366 45.100 -0.010 0.000 1.050 89 G HN 1.064 nan 8.290 nan 0.000 0.519 90 V N 0.299 120.210 119.914 -0.005 0.000 2.482 90 V HA 0.572 4.693 4.120 0.001 0.000 0.295 90 V C 0.442 176.533 176.094 -0.005 0.000 1.026 90 V CA -0.776 61.522 62.300 -0.003 0.000 0.856 90 V CB 1.106 32.930 31.823 0.001 0.000 1.001 90 V HN 1.073 nan 8.190 nan 0.000 0.424 91 A N 6.563 129.379 122.820 -0.007 0.000 2.492 91 A HA 0.635 4.955 4.320 0.001 0.000 0.254 91 A C -0.371 177.212 177.584 -0.001 0.000 1.091 91 A CA 0.113 52.145 52.037 -0.008 0.000 0.768 91 A CB -0.051 18.942 19.000 -0.012 0.000 1.028 91 A HN 0.808 nan 8.150 nan 0.000 0.498 92 L N 3.170 124.394 121.223 0.001 0.000 2.294 92 L HA 0.597 4.937 4.340 0.001 0.000 0.283 92 L C 0.970 177.848 176.870 0.012 0.000 1.015 92 L CA -0.089 54.755 54.840 0.007 0.000 0.831 92 L CB 1.780 43.843 42.059 0.008 0.000 1.217 92 L HN 0.875 nan 8.230 nan 0.000 0.420 93 G N 0.613 109.421 108.800 0.015 0.000 4.385 93 G HA2 0.072 4.032 3.960 0.001 0.000 0.283 93 G HA3 0.072 4.032 3.960 0.001 0.000 0.283 93 G C 0.322 175.236 174.900 0.023 0.000 1.020 93 G CA 0.002 45.114 45.100 0.021 0.000 0.790 93 G HN 0.515 nan 8.290 nan 0.000 0.420 94 T N -2.889 111.678 114.554 0.021 0.000 2.860 94 T HA 0.284 4.634 4.350 0.001 0.000 0.299 94 T C 1.525 176.240 174.700 0.026 0.000 1.045 94 T CA 0.704 62.818 62.100 0.023 0.000 1.071 94 T CB 1.741 70.621 68.868 0.020 0.000 0.985 94 T HN -0.066 nan 8.240 nan 0.000 0.537 95 T N 0.730 115.301 114.554 0.029 0.000 2.803 95 T HA -0.160 4.190 4.350 0.001 0.000 0.269 95 T C 1.912 176.629 174.700 0.029 0.000 1.052 95 T CA 1.635 63.754 62.100 0.032 0.000 1.136 95 T CB -0.456 68.433 68.868 0.035 0.000 0.864 95 T HN 0.655 nan 8.240 nan 0.000 0.467 96 Q N 0.737 120.553 119.800 0.025 0.000 1.967 96 Q HA -0.036 4.305 4.340 0.001 0.000 0.202 96 Q C 2.539 178.553 176.000 0.022 0.000 0.985 96 Q CA 1.333 57.150 55.803 0.023 0.000 0.839 96 Q CB -1.388 27.362 28.738 0.020 0.000 0.906 96 Q HN 0.479 nan 8.270 nan 0.000 0.423 97 V N 1.953 121.879 119.914 0.021 0.000 2.380 97 V HA -0.249 3.872 4.120 0.001 0.000 0.251 97 V C 2.460 178.568 176.094 0.023 0.000 1.063 97 V CA 1.416 63.728 62.300 0.020 0.000 1.055 97 V CB -0.630 31.204 31.823 0.019 0.000 0.657 97 V HN 0.255 nan 8.190 nan 0.000 0.455 98 I N 0.318 120.904 120.570 0.026 0.000 2.202 98 I HA -0.224 3.946 4.170 0.001 0.000 0.242 98 I C 2.362 178.496 176.117 0.028 0.000 1.091 98 I CA 1.819 63.136 61.300 0.029 0.000 1.368 98 I CB -1.652 36.367 38.000 0.033 0.000 1.058 98 I HN 0.495 nan 8.210 nan 0.000 0.410 99 N N 0.725 119.442 118.700 0.029 0.000 2.120 99 N HA -0.190 4.550 4.740 0.001 0.000 0.188 99 N C 1.960 177.485 175.510 0.025 0.000 1.024 99 N CA 1.680 54.748 53.050 0.030 0.000 0.852 99 N CB 0.186 38.691 38.487 0.031 0.000 1.003 99 N HN 0.365 nan 8.380 nan 0.000 0.424 100 S N -0.658 115.056 115.700 0.022 0.000 2.522 100 S HA 0.071 4.542 4.470 0.001 0.000 0.227 100 S C 1.138 175.749 174.600 0.018 0.000 0.986 100 S CA 0.457 58.669 58.200 0.019 0.000 0.929 100 S CB 0.201 63.411 63.200 0.017 0.000 0.769 100 S HN 0.256 nan 8.310 nan 0.000 0.529 101 K N 1.073 121.485 120.400 0.019 0.000 2.533 101 K HA 0.153 4.473 4.320 0.001 0.000 0.202 101 K C 0.049 176.660 176.600 0.018 0.000 1.096 101 K CA 0.023 56.321 56.287 0.017 0.000 1.056 101 K CB 1.098 33.608 32.500 0.017 0.000 0.890 101 K HN 0.354 nan 8.250 nan 0.000 0.552 102 T N 2.517 117.083 114.554 0.020 0.000 2.884 102 T HA 0.179 4.529 4.350 0.001 0.000 0.298 102 T C -1.691 173.017 174.700 0.014 0.000 0.998 102 T CA -1.189 60.922 62.100 0.018 0.000 1.124 102 T CB 0.894 69.774 68.868 0.021 0.000 0.931 102 T HN -0.003 nan 8.240 nan 0.000 0.531 103 P HA 0.282 nan 4.420 nan 0.000 0.261 103 P C -0.359 176.943 177.300 0.004 0.000 1.352 103 P CA -0.084 63.019 63.100 0.004 0.000 0.891 103 P CB 0.166 31.865 31.700 -0.001 0.000 1.383 104 L N 0.612 121.840 121.223 0.009 0.000 2.282 104 L HA 0.357 4.697 4.340 0.001 0.000 0.288 104 L C 0.612 177.504 176.870 0.037 0.000 1.033 104 L CA -0.920 53.931 54.840 0.019 0.000 0.807 104 L CB 1.643 43.710 42.059 0.014 0.000 1.209 104 L HN -0.239 nan 8.230 nan 0.000 0.423 105 K N 2.213 122.637 120.400 0.039 0.000 2.436 105 K HA 0.047 4.368 4.320 0.001 0.000 0.282 105 K C 0.453 177.090 176.600 0.063 0.000 1.044 105 K CA -0.041 56.269 56.287 0.038 0.000 1.028 105 K CB 0.709 33.221 32.500 0.021 0.000 0.919 105 K HN 0.554 nan 8.250 nan 0.000 0.474 106 S N 3.233 118.971 115.700 0.063 0.000 2.711 106 S HA -0.208 4.262 4.470 0.001 0.000 0.320 106 S C -0.463 174.209 174.600 0.120 0.000 1.240 106 S CA -0.018 58.238 58.200 0.093 0.000 1.034 106 S CB 0.040 63.281 63.200 0.068 0.000 0.741 106 S HN 0.380 nan 8.310 nan 0.000 0.496 107 Y N 6.871 127.198 120.300 0.043 0.000 2.335 107 Y HA 0.361 4.912 4.550 0.001 0.000 0.331 107 Y C -1.638 174.289 175.900 0.046 0.000 1.094 107 Y CA -2.013 56.118 58.100 0.053 0.000 1.253 107 Y CB 0.702 39.209 38.460 0.078 0.000 1.203 107 Y HN 0.536 nan 8.280 nan 0.000 0.508 108 P HA -0.044 nan 4.420 nan 0.000 0.262 108 P C -0.210 177.105 177.300 0.026 0.000 1.199 108 P CA 0.566 63.577 63.100 -0.149 0.000 0.763 108 P CB 0.596 32.115 31.700 -0.302 0.000 0.790 109 L N 2.505 123.772 121.223 0.074 0.000 2.672 109 L HA 0.087 4.427 4.340 0.001 0.000 0.236 109 L C 1.170 178.061 176.870 0.035 0.000 1.186 109 L CA 0.319 55.231 54.840 0.120 0.000 0.977 109 L CB -0.613 41.517 42.059 0.119 0.000 1.203 109 L HN 0.412 nan 8.230 nan 0.000 0.448 110 D N 0.106 120.470 120.400 -0.060 0.000 2.486 110 D HA 0.050 4.690 4.640 0.001 0.000 0.243 110 D C 0.759 176.863 176.300 -0.327 0.000 1.146 110 D CA -0.206 53.716 54.000 -0.129 0.000 0.821 110 D CB 0.163 40.938 40.800 -0.042 0.000 1.201 110 D HN 0.349 nan 8.370 nan 0.000 0.525 111 I N -1.056 119.306 120.570 -0.347 0.000 2.779 111 I HA 0.232 4.402 4.170 0.001 0.000 0.285 111 I C 0.611 176.394 176.117 -0.557 0.000 1.134 111 I CA -0.117 60.931 61.300 -0.420 0.000 1.398 111 I CB 0.759 38.450 38.000 -0.515 0.000 1.404 111 I HN -0.179 nan 8.210 nan 0.000 0.587 112 H N 2.093 121.147 119.070 -0.027 0.000 2.916 112 H HA 0.156 4.712 4.556 0.001 0.000 0.229 112 H C 0.215 175.657 175.328 0.190 0.000 0.917 112 H CA -0.175 55.965 56.048 0.154 0.000 1.048 112 H CB -0.011 29.809 29.762 0.097 0.000 1.417 112 H HN 0.711 nan 8.280 nan 0.000 0.445 113 N N 1.362 120.177 118.700 0.193 0.000 2.395 113 N HA -0.067 4.674 4.740 0.001 0.000 0.246 113 N C 1.434 177.080 175.510 0.226 0.000 1.246 113 N CA 0.259 53.407 53.050 0.164 0.000 0.879 113 N CB 1.129 39.667 38.487 0.084 0.000 1.098 113 N HN -0.178 nan 8.380 nan 0.000 0.444 114 V N 2.029 122.071 119.914 0.214 0.000 2.255 114 V HA -0.263 3.858 4.120 0.001 0.000 0.247 114 V C 2.211 178.408 176.094 0.172 0.000 1.051 114 V CA 1.630 64.064 62.300 0.223 0.000 1.018 114 V CB -0.703 31.219 31.823 0.165 0.000 0.641 114 V HN 0.720 nan 8.190 nan 0.000 0.445 115 Q N -0.323 119.542 119.800 0.109 0.000 2.152 115 Q HA -0.234 4.107 4.340 0.001 0.000 0.206 115 Q C 2.010 178.047 176.000 0.062 0.000 0.985 115 Q CA 1.748 57.595 55.803 0.074 0.000 0.863 115 Q CB -0.623 28.145 28.738 0.049 0.000 0.904 115 Q HN 0.656 nan 8.270 nan 0.000 0.422 116 D N -0.180 120.245 120.400 0.041 0.000 2.078 116 D HA -0.144 4.496 4.640 0.001 0.000 0.193 116 D C 1.912 178.195 176.300 -0.027 0.000 0.990 116 D CA 1.049 55.024 54.000 -0.041 0.000 0.827 116 D CB -0.373 40.348 40.800 -0.132 0.000 0.975 116 D HN 0.365 nan 8.370 nan 0.000 0.451 117 H N -0.083 119.042 119.070 0.093 0.000 2.352 117 H HA -0.095 4.461 4.556 0.001 0.000 0.299 117 H C 2.234 177.658 175.328 0.160 0.000 1.097 117 H CA 0.602 56.761 56.048 0.185 0.000 1.311 117 H CB -0.309 29.585 29.762 0.221 0.000 1.377 117 H HN 0.077 nan 8.280 nan 0.000 0.504 118 L N 1.376 122.734 121.223 0.224 0.000 1.990 118 L HA -0.204 4.137 4.340 0.001 0.000 0.213 118 L C 2.383 179.316 176.870 0.106 0.000 1.072 118 L CA 1.752 56.672 54.840 0.133 0.000 0.755 118 L CB -0.535 41.577 42.059 0.089 0.000 0.889 118 L HN 0.136 nan 8.230 nan 0.000 0.432 119 K N -1.073 119.375 120.400 0.080 0.000 2.057 119 K HA -0.158 4.162 4.320 0.001 0.000 0.207 119 K C 1.960 178.598 176.600 0.064 0.000 1.049 119 K CA 1.189 57.508 56.287 0.054 0.000 0.931 119 K CB -0.162 32.352 32.500 0.023 0.000 0.714 119 K HN 0.242 nan 8.250 nan 0.000 0.440 120 E N 1.057 121.292 120.200 0.058 0.000 2.077 120 E HA -0.164 4.187 4.350 0.001 0.000 0.193 120 E C 2.139 178.872 176.600 0.223 0.000 0.989 120 E CA 1.056 57.483 56.400 0.045 0.000 0.800 120 E CB -0.213 29.385 29.700 -0.170 0.000 0.746 120 E HN 0.301 nan 8.360 nan 0.000 0.452 121 L N 0.444 121.848 121.223 0.303 0.000 2.027 121 L HA -0.143 4.197 4.340 0.001 0.000 0.206 121 L C 2.586 179.596 176.870 0.232 0.000 1.074 121 L CA 1.126 56.155 54.840 0.316 0.000 0.745 121 L CB -0.594 41.578 42.059 0.187 0.000 0.898 121 L HN 0.060 nan 8.230 nan 0.000 0.433 122 A N 0.013 122.907 122.820 0.123 0.000 1.958 122 A HA -0.290 4.031 4.320 0.001 0.000 0.221 122 A C 1.888 179.548 177.584 0.127 0.000 1.178 122 A CA 2.338 54.432 52.037 0.096 0.000 0.642 122 A CB -0.616 18.425 19.000 0.067 0.000 0.816 122 A HN 0.409 nan 8.150 nan 0.000 0.453 123 D N -0.656 119.814 120.400 0.117 0.000 2.077 123 D HA -0.109 4.531 4.640 0.001 0.000 0.196 123 D C 2.239 178.599 176.300 0.101 0.000 0.986 123 D CA 1.094 55.147 54.000 0.089 0.000 0.829 123 D CB -0.352 40.485 40.800 0.061 0.000 0.983 123 D HN 0.262 nan 8.370 nan 0.000 0.453 124 R N 0.112 120.698 120.500 0.144 0.000 2.091 124 R HA -0.141 4.199 4.340 0.001 0.000 0.238 124 R C 2.384 178.712 176.300 0.046 0.000 1.136 124 R CA 0.833 56.996 56.100 0.104 0.000 0.959 124 R CB -1.212 29.184 30.300 0.160 0.000 0.856 124 R HN 0.376 nan 8.270 nan 0.000 0.437 125 Y N 1.086 121.372 120.300 -0.023 0.000 2.200 125 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 125 Y C 2.598 178.449 175.900 -0.082 0.000 1.137 125 Y CA 1.233 59.288 58.100 -0.077 0.000 1.163 125 Y CB -0.661 37.759 38.460 -0.066 0.000 0.988 125 Y HN 0.120 nan 8.280 nan 0.000 0.518 126 A N 0.282 123.168 122.820 0.110 0.000 1.883 126 A HA -0.211 4.109 4.320 0.001 0.000 0.217 126 A C 2.284 179.864 177.584 -0.007 0.000 1.186 126 A CA 1.967 54.031 52.037 0.044 0.000 0.624 126 A CB -1.129 17.900 19.000 0.048 0.000 0.822 126 A HN 0.468 nan 8.150 nan 0.000 0.444 127 I N -0.418 120.144 120.570 -0.013 0.000 2.069 127 I HA -0.277 3.893 4.170 0.001 0.000 0.237 127 I C 2.410 178.480 176.117 -0.077 0.000 1.053 127 I CA 1.757 63.036 61.300 -0.036 0.000 1.311 127 I CB -0.570 37.412 38.000 -0.031 0.000 1.030 127 I HN 0.189 nan 8.210 nan 0.000 0.398 128 V N 1.085 120.912 119.914 -0.145 0.000 2.332 128 V HA -0.325 3.795 4.120 0.001 0.000 0.248 128 V C 2.686 178.662 176.094 -0.198 0.000 1.055 128 V CA 2.023 64.185 62.300 -0.230 0.000 1.038 128 V CB -1.253 30.295 31.823 -0.459 0.000 0.651 128 V HN 0.531 nan 8.190 nan 0.000 0.450 129 A N 0.621 123.337 122.820 -0.174 0.000 1.851 129 A HA -0.305 4.015 4.320 0.001 0.000 0.216 129 A C 2.079 179.617 177.584 -0.078 0.000 1.195 129 A CA 2.466 54.427 52.037 -0.127 0.000 0.622 129 A CB -1.008 17.944 19.000 -0.080 0.000 0.831 129 A HN 0.687 nan 8.150 nan 0.000 0.444 130 N N -0.515 118.152 118.700 -0.055 0.000 2.104 130 N HA -0.202 4.538 4.740 0.001 0.000 0.190 130 N C 1.605 177.095 175.510 -0.034 0.000 1.024 130 N CA 1.226 54.253 53.050 -0.038 0.000 0.853 130 N CB -0.198 38.274 38.487 -0.025 0.000 1.008 130 N HN 0.609 nan 8.380 nan 0.000 0.424 131 D N 1.011 121.389 120.400 -0.036 0.000 2.077 131 D HA -0.109 4.532 4.640 0.001 0.000 0.196 131 D C 1.951 178.245 176.300 -0.010 0.000 0.986 131 D CA 0.633 54.621 54.000 -0.021 0.000 0.829 131 D CB -0.485 40.304 40.800 -0.019 0.000 0.983 131 D HN -0.036 nan 8.370 nan 0.000 0.453 132 V N 0.674 120.588 119.914 -0.000 0.000 2.469 132 V HA -0.220 3.901 4.120 0.001 0.000 0.251 132 V C 2.664 178.753 176.094 -0.008 0.000 1.064 132 V CA 2.373 64.691 62.300 0.030 0.000 1.066 132 V CB -0.487 31.401 31.823 0.107 0.000 0.667 132 V HN 0.202 nan 8.190 nan 0.000 0.461 133 R N -0.290 120.193 120.500 -0.029 0.000 2.096 133 R HA -0.140 4.200 4.340 0.001 0.000 0.235 133 R C 2.337 178.619 176.300 -0.030 0.000 1.127 133 R CA 1.741 57.818 56.100 -0.038 0.000 0.968 133 R CB -0.178 30.095 30.300 -0.046 0.000 0.861 133 R HN 0.488 nan 8.270 nan 0.000 0.440 134 K N -0.439 119.947 120.400 -0.023 0.000 2.228 134 K HA 0.033 4.354 4.320 0.001 0.000 0.202 134 K C 1.912 178.502 176.600 -0.017 0.000 1.051 134 K CA 0.877 57.152 56.287 -0.020 0.000 0.960 134 K CB 0.096 32.586 32.500 -0.016 0.000 0.743 134 K HN 0.185 nan 8.250 nan 0.000 0.458 135 A N 1.555 124.366 122.820 -0.014 0.000 2.070 135 A HA -0.112 4.208 4.320 0.001 0.000 0.220 135 A C 1.975 179.546 177.584 -0.021 0.000 1.159 135 A CA 0.984 53.013 52.037 -0.013 0.000 0.656 135 A CB -0.594 18.403 19.000 -0.005 0.000 0.800 135 A HN 0.158 nan 8.150 nan 0.000 0.453 136 I N -0.399 120.156 120.570 -0.025 0.000 2.099 136 I HA -0.225 3.946 4.170 0.001 0.000 0.239 136 I C 2.628 178.729 176.117 -0.025 0.000 1.066 136 I CA 1.467 62.749 61.300 -0.030 0.000 1.324 136 I CB -0.689 37.291 38.000 -0.034 0.000 1.037 136 I HN 0.393 nan 8.210 nan 0.000 0.401 137 G N -0.378 108.408 108.800 -0.023 0.000 2.598 137 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 137 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 137 G C 1.455 176.345 174.900 -0.018 0.000 1.131 137 G CA 0.202 45.290 45.100 -0.020 0.000 0.785 137 G HN 0.463 nan 8.290 nan 0.000 0.539 138 E N 0.133 120.323 120.200 -0.017 0.000 2.478 138 E HA 0.343 4.694 4.350 0.001 0.000 0.194 138 E C 1.025 177.615 176.600 -0.016 0.000 1.045 138 E CA -0.199 56.192 56.400 -0.015 0.000 0.868 138 E CB 0.099 29.791 29.700 -0.013 0.000 0.885 138 E HN 0.281 nan 8.360 nan 0.000 0.505 139 A N 1.205 124.013 122.820 -0.019 0.000 2.276 139 A HA 0.228 4.548 4.320 0.001 0.000 0.300 139 A C 0.534 178.106 177.584 -0.020 0.000 1.235 139 A CA -0.541 51.483 52.037 -0.021 0.000 0.867 139 A CB 0.708 19.692 19.000 -0.026 0.000 1.137 139 A HN 0.129 nan 8.150 nan 0.000 0.527 140 K N 1.472 121.861 120.400 -0.018 0.000 2.001 140 K HA -0.087 4.233 4.320 0.001 0.000 0.208 140 K C 0.228 176.817 176.600 -0.018 0.000 1.048 140 K CA 1.055 57.332 56.287 -0.016 0.000 0.932 140 K CB -0.129 32.362 32.500 -0.015 0.000 0.715 140 K HN 0.765 nan 8.250 nan 0.000 0.437 141 D N 1.765 122.153 120.400 -0.020 0.000 2.451 141 D HA -0.067 4.573 4.640 0.001 0.000 0.254 141 D C 0.456 176.743 176.300 -0.023 0.000 1.204 141 D CA 0.247 54.234 54.000 -0.022 0.000 0.896 141 D CB 0.500 41.286 40.800 -0.025 0.000 1.136 141 D HN 0.054 nan 8.370 nan 0.000 0.499 142 D N 3.382 123.770 120.400 -0.021 0.000 2.106 142 D HA -0.191 4.449 4.640 0.001 0.000 0.191 142 D C 1.075 177.361 176.300 -0.022 0.000 0.997 142 D CA 1.149 55.137 54.000 -0.020 0.000 0.834 142 D CB 0.113 40.902 40.800 -0.018 0.000 0.956 142 D HN 0.549 nan 8.370 nan 0.000 0.448 143 D N 0.209 120.596 120.400 -0.023 0.000 2.106 143 D HA -0.116 4.524 4.640 0.001 0.000 0.191 143 D C 2.100 178.383 176.300 -0.029 0.000 0.997 143 D CA 1.369 55.355 54.000 -0.024 0.000 0.834 143 D CB -0.708 40.076 40.800 -0.025 0.000 0.956 143 D HN 0.146 nan 8.370 nan 0.000 0.448 144 T N 0.507 115.042 114.554 -0.032 0.000 2.803 144 T HA -0.127 4.223 4.350 0.001 0.000 0.269 144 T C 1.920 176.596 174.700 -0.040 0.000 1.052 144 T CA 1.430 63.508 62.100 -0.038 0.000 1.136 144 T CB -0.263 68.583 68.868 -0.037 0.000 0.864 144 T HN 0.220 nan 8.240 nan 0.000 0.467 145 A N 1.403 124.203 122.820 -0.033 0.000 1.898 145 A HA -0.095 4.226 4.320 0.001 0.000 0.216 145 A C 2.085 179.648 177.584 -0.035 0.000 1.181 145 A CA 1.873 53.889 52.037 -0.034 0.000 0.620 145 A CB -0.751 18.233 19.000 -0.028 0.000 0.819 145 A HN 0.495 nan 8.150 nan 0.000 0.442 146 D N 0.028 120.410 120.400 -0.030 0.000 2.092 146 D HA -0.152 4.488 4.640 0.001 0.000 0.193 146 D C 1.762 178.045 176.300 -0.028 0.000 0.994 146 D CA 1.642 55.627 54.000 -0.026 0.000 0.828 146 D CB -0.230 40.558 40.800 -0.019 0.000 0.963 146 D HN 0.455 nan 8.370 nan 0.000 0.450 147 I N 0.141 120.693 120.570 -0.030 0.000 2.118 147 I HA -0.305 3.866 4.170 0.001 0.000 0.241 147 I C 2.422 178.501 176.117 -0.063 0.000 1.070 147 I CA 0.938 62.219 61.300 -0.031 0.000 1.327 147 I CB -0.380 37.593 38.000 -0.044 0.000 1.034 147 I HN 0.165 nan 8.210 nan 0.000 0.405 148 L N -0.050 121.127 121.223 -0.077 0.000 2.131 148 L HA -0.201 4.139 4.340 0.001 0.000 0.210 148 L C 2.610 179.425 176.870 -0.093 0.000 1.092 148 L CA 1.477 56.260 54.840 -0.095 0.000 0.759 148 L CB -1.026 40.993 42.059 -0.067 0.000 0.903 148 L HN 0.304 nan 8.230 nan 0.000 0.435 149 T N -0.042 114.470 114.554 -0.070 0.000 2.708 149 T HA -0.162 4.188 4.350 0.001 0.000 0.266 149 T C 2.098 176.747 174.700 -0.084 0.000 1.037 149 T CA 1.294 63.354 62.100 -0.067 0.000 1.146 149 T CB -0.292 68.549 68.868 -0.045 0.000 0.865 149 T HN 0.445 nan 8.240 nan 0.000 0.435 150 A N 1.684 124.467 122.820 -0.062 0.000 1.883 150 A HA 0.060 4.380 4.320 0.001 0.000 0.217 150 A C 2.672 180.140 177.584 -0.193 0.000 1.186 150 A CA 2.059 54.080 52.037 -0.026 0.000 0.624 150 A CB -1.235 17.818 19.000 0.087 0.000 0.822 150 A HN 0.524 nan 8.150 nan 0.000 0.444 151 A N -0.910 121.664 122.820 -0.410 0.000 1.902 151 A HA -0.095 4.225 4.320 0.001 0.000 0.217 151 A C 2.499 179.851 177.584 -0.386 0.000 1.181 151 A CA 2.241 53.780 52.037 -0.830 0.000 0.623 151 A CB -1.023 17.652 19.000 -0.540 0.000 0.818 151 A HN 0.634 nan 8.150 nan 0.000 0.443 152 S N -0.586 114.989 115.700 -0.208 0.000 2.353 152 S HA -0.253 4.217 4.470 0.001 0.000 0.222 152 S C 2.199 176.684 174.600 -0.191 0.000 1.035 152 S CA 1.825 59.934 58.200 -0.151 0.000 1.025 152 S CB -0.383 62.757 63.200 -0.100 0.000 0.902 152 S HN 0.567 nan 8.310 nan 0.000 0.440 153 R N 0.696 121.094 120.500 -0.170 0.000 2.119 153 R HA -0.130 4.210 4.340 0.001 0.000 0.246 153 R C 1.887 178.052 176.300 -0.225 0.000 1.146 153 R CA 2.180 58.189 56.100 -0.152 0.000 0.962 153 R CB -0.469 29.774 30.300 -0.095 0.000 0.863 153 R HN 0.416 nan 8.270 nan 0.000 0.442 154 D N -0.315 119.893 120.400 -0.320 0.000 2.123 154 D HA -0.095 4.545 4.640 0.001 0.000 0.200 154 D C 1.881 177.588 176.300 -0.988 0.000 0.976 154 D CA 0.959 54.601 54.000 -0.598 0.000 0.831 154 D CB -0.043 40.473 40.800 -0.472 0.000 0.974 154 D HN 0.225 nan 8.370 nan 0.000 0.469 155 L N 0.682 121.520 121.223 -0.642 0.000 2.046 155 L HA -0.181 4.159 4.340 0.001 0.000 0.208 155 L C 1.897 178.606 176.870 -0.267 0.000 1.077 155 L CA 1.060 55.619 54.840 -0.469 0.000 0.747 155 L CB -0.159 41.714 42.059 -0.310 0.000 0.896 155 L HN -0.076 nan 8.230 nan 0.000 0.432 156 D N -0.301 119.972 120.400 -0.212 0.000 2.144 156 D HA -0.200 4.440 4.640 0.001 0.000 0.199 156 D C 2.094 178.359 176.300 -0.057 0.000 0.984 156 D CA 1.011 54.948 54.000 -0.106 0.000 0.834 156 D CB -0.004 40.733 40.800 -0.105 0.000 0.955 156 D HN 0.212 nan 8.370 nan 0.000 0.465 157 K N -0.162 120.157 120.400 -0.135 0.000 2.057 157 K HA -0.070 4.251 4.320 0.001 0.000 0.206 157 K C 2.105 178.651 176.600 -0.091 0.000 1.050 157 K CA 0.755 57.008 56.287 -0.056 0.000 0.935 157 K CB -0.163 32.270 32.500 -0.113 0.000 0.715 157 K HN 0.177 nan 8.250 nan 0.000 0.439 158 F N 0.592 120.338 119.950 -0.340 0.000 2.163 158 F HA -0.191 4.336 4.527 0.001 0.000 0.297 158 F C 2.305 177.849 175.800 -0.427 0.000 1.094 158 F CA -0.178 57.438 58.000 -0.639 0.000 1.290 158 F CB -0.175 38.231 39.000 -0.991 0.000 1.017 158 F HN 0.084 nan 8.300 nan 0.000 0.483 159 L N 0.507 121.727 121.223 -0.005 0.000 2.013 159 L HA -0.254 4.087 4.340 0.001 0.000 0.212 159 L C 2.186 179.129 176.870 0.122 0.000 1.073 159 L CA 1.893 56.756 54.840 0.037 0.000 0.753 159 L CB -1.143 40.963 42.059 0.078 0.000 0.890 159 L HN 0.359 nan 8.230 nan 0.000 0.432 160 W N -0.118 121.165 121.300 -0.027 0.000 2.338 160 W HA -0.240 4.421 4.660 0.001 0.000 0.304 160 W C 2.222 178.862 176.519 0.201 0.000 1.212 160 W CA 1.769 59.137 57.345 0.037 0.000 1.264 160 W CB -0.850 28.595 29.460 -0.025 0.000 1.142 160 W HN 0.213 nan 8.180 nan 0.000 0.512 161 F N 0.181 120.001 119.950 -0.218 0.000 2.113 161 F HA -0.221 4.307 4.527 0.000 0.000 0.297 161 F C 2.369 178.072 175.800 -0.162 0.000 1.103 161 F CA 1.265 59.054 58.000 -0.352 0.000 1.248 161 F CB -0.517 38.463 39.000 -0.032 0.000 0.999 161 F HN -0.199 nan 8.300 nan 0.000 0.475 162 I N 0.340 120.988 120.570 0.129 0.000 2.127 162 I HA -0.312 3.858 4.170 0.001 0.000 0.241 162 I C 2.203 178.339 176.117 0.032 0.000 1.075 162 I CA 1.578 62.903 61.300 0.041 0.000 1.334 162 I CB -0.650 37.300 38.000 -0.084 0.000 1.040 162 I HN 0.164 nan 8.210 nan 0.000 0.405 163 E N 0.615 120.849 120.200 0.055 0.000 2.118 163 E HA -0.188 4.163 4.350 0.001 0.000 0.195 163 E C 2.242 178.881 176.600 0.064 0.000 0.992 163 E CA 1.537 57.983 56.400 0.076 0.000 0.804 163 E CB -0.097 29.678 29.700 0.126 0.000 0.741 163 E HN 0.368 nan 8.360 nan 0.000 0.458 164 S N 0.725 116.445 115.700 0.033 0.000 2.507 164 S HA -0.067 4.404 4.470 0.001 0.000 0.235 164 S C 1.220 175.803 174.600 -0.028 0.000 0.988 164 S CA 0.731 58.931 58.200 0.001 0.000 0.944 164 S CB -0.130 62.994 63.200 -0.127 0.000 0.762 164 S HN 0.262 nan 8.310 nan 0.000 0.526 165 N N 0.230 118.910 118.700 -0.033 0.000 2.299 165 N HA 0.273 5.013 4.740 0.001 0.000 0.187 165 N C -0.242 175.267 175.510 -0.001 0.000 1.099 165 N CA 0.059 53.087 53.050 -0.037 0.000 0.867 165 N CB 0.296 38.748 38.487 -0.058 0.000 0.974 165 N HN 0.320 nan 8.380 nan 0.000 0.477 166 I N 1.927 122.507 120.570 0.017 0.000 2.436 166 I HA 0.006 4.176 4.170 0.001 0.000 0.289 166 I C 0.666 176.799 176.117 0.027 0.000 1.083 166 I CA -0.154 61.164 61.300 0.029 0.000 1.372 166 I CB 0.523 38.546 38.000 0.038 0.000 1.408 166 I HN 0.152 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.214 120.200 0.024 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.413 56.400 0.022 0.000 0.976 167 E CB 0.000 29.712 29.700 0.020 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440