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 2x9j_1_A DATA FIRST_RESID 22 DATA SEQUENCE TIWQNYIDAL FETFPQLEIS EVWAKWDGGN VTKDGGDAKL TANIRTGEHF DATA SEQUENCE LKAREAHIVD PNSDIYNTIL YPKTGADLPC FGMDLMKFSD KKVIIVFDFQ DATA SEQUENCE HPREKYLFSV DGLPEDDGKY RFFEMGNHFS KNIFVRYCKP DEVDQYLDTF DATA SEQUENCE KLYLTKYKEM IDNNKPVGED TTVYSDFDTY MTELNPVRGY MKNKFGEGRS DATA SEQUENCE EAFVNDFLFS YK 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.653 174.700 -0.078 0.000 1.109 22 T CA 0.000 62.125 62.100 0.042 0.000 1.349 22 T CB 0.000 69.024 68.868 0.261 0.000 0.612 23 I N 0.209 120.616 120.570 -0.272 0.000 2.850 23 I HA 0.179 5.022 4.170 1.121 0.000 0.266 23 I C 1.126 176.961 176.117 -0.470 0.000 1.257 23 I CA 0.679 61.714 61.300 -0.443 0.000 1.465 23 I CB -0.184 37.419 38.000 -0.662 0.000 1.091 23 I HN 0.622 nan 8.210 nan 0.000 0.467 24 W N 0.848 122.113 121.300 -0.060 0.000 3.290 24 W HA 0.193 4.293 4.660 -0.932 0.000 0.287 24 W C 2.314 178.769 176.519 -0.106 0.000 1.288 24 W CA -0.538 56.714 57.345 -0.155 0.000 1.725 24 W CB 0.027 29.265 29.460 -0.369 0.000 1.103 24 W HN 0.162 nan 8.180 nan 0.000 0.670 25 Q N 1.333 121.193 119.800 0.099 0.000 2.135 25 Q HA -0.203 4.809 4.340 1.121 0.000 0.204 25 Q C 1.772 177.818 176.000 0.077 0.000 0.981 25 Q CA 1.799 57.644 55.803 0.071 0.000 0.856 25 Q CB -0.353 28.417 28.738 0.054 0.000 0.902 25 Q HN 0.164 nan 8.270 nan 0.000 0.425 26 N N -1.049 117.705 118.700 0.090 0.000 2.188 26 N HA -0.141 5.272 4.740 1.121 0.000 0.184 26 N C 1.460 176.978 175.510 0.012 0.000 1.018 26 N CA 1.188 54.260 53.050 0.036 0.000 0.858 26 N CB -0.337 38.145 38.487 -0.008 0.000 0.989 26 N HN 0.406 nan 8.380 nan 0.000 0.426 27 Y N 1.457 121.723 120.300 -0.057 0.000 2.145 27 Y HA -0.026 5.689 4.550 1.942 0.000 0.286 27 Y C 2.381 178.231 175.900 -0.084 0.000 1.145 27 Y CA 0.795 58.788 58.100 -0.179 0.000 1.148 27 Y CB -0.264 37.922 38.460 -0.457 0.000 0.981 27 Y HN -0.032 nan 8.280 nan 0.000 0.507 28 I N -0.230 120.343 120.570 0.005 0.000 2.226 28 I HA -0.300 4.542 4.170 1.121 0.000 0.245 28 I C 1.749 177.924 176.117 0.096 0.000 1.100 28 I CA 1.377 62.645 61.300 -0.053 0.000 1.374 28 I CB -0.344 37.574 38.000 -0.137 0.000 1.057 28 I HN 0.200 nan 8.210 nan 0.000 0.413 29 D N 1.079 121.544 120.400 0.110 0.000 2.117 29 D HA -0.141 5.171 4.640 1.121 0.000 0.197 29 D C 2.272 178.623 176.300 0.086 0.000 0.987 29 D CA 1.530 55.608 54.000 0.130 0.000 0.829 29 D CB -0.226 40.622 40.800 0.081 0.000 0.961 29 D HN 0.339 nan 8.370 nan 0.000 0.460 30 A N 0.794 123.647 122.820 0.055 0.000 1.902 30 A HA -0.156 4.837 4.320 1.121 0.000 0.217 30 A C 2.145 179.708 177.584 -0.034 0.000 1.181 30 A CA 1.118 53.166 52.037 0.017 0.000 0.623 30 A CB -0.743 18.292 19.000 0.059 0.000 0.818 30 A HN 0.257 nan 8.150 nan 0.000 0.443 31 L N -1.447 119.758 121.223 -0.031 0.000 2.012 31 L HA -0.080 4.932 4.340 1.121 0.000 0.210 31 L C 1.886 178.596 176.870 -0.267 0.000 1.073 31 L CA 2.067 56.775 54.840 -0.221 0.000 0.748 31 L CB -0.734 41.068 42.059 -0.428 0.000 0.891 31 L HN 0.331 nan 8.230 nan 0.000 0.431 32 F N -0.566 119.465 119.950 0.134 0.000 2.743 32 F HA 0.110 5.314 4.527 1.129 0.000 0.297 32 F C 2.386 178.218 175.800 0.054 0.000 1.131 32 F CA 0.520 58.588 58.000 0.113 0.000 1.426 32 F CB -0.572 38.488 39.000 0.101 0.000 1.116 32 F HN 0.205 nan 8.300 nan 0.000 0.583 33 E N 0.010 120.280 120.200 0.118 0.000 2.107 33 E HA -0.125 4.897 4.350 1.121 0.000 0.191 33 E C 1.979 178.542 176.600 -0.061 0.000 0.982 33 E CA 1.572 57.992 56.400 0.034 0.000 0.809 33 E CB 0.036 29.734 29.700 -0.003 0.000 0.756 33 E HN 0.192 nan 8.360 nan 0.000 0.459 34 T N -0.183 114.264 114.554 -0.177 0.000 2.857 34 T HA -0.062 4.960 4.350 1.121 0.000 0.266 34 T C 0.032 174.373 174.700 -0.598 0.000 1.048 34 T CA 0.841 62.664 62.100 -0.461 0.000 1.139 34 T CB -0.036 68.424 68.868 -0.680 0.000 0.874 34 T HN 0.022 nan 8.240 nan 0.000 0.455 35 F N 1.569 121.562 119.950 0.072 0.000 2.449 35 F HA 0.345 5.539 4.527 1.113 0.000 0.329 35 F C -1.882 174.031 175.800 0.188 0.000 1.245 35 F CA -2.860 55.221 58.000 0.135 0.000 1.193 35 F CB 1.402 40.457 39.000 0.092 0.000 1.425 35 F HN -0.026 nan 8.300 nan 0.000 0.544 36 P HA -0.157 nan 4.420 nan 0.000 0.236 36 P C 1.246 178.645 177.300 0.165 0.000 1.177 36 P CA 0.873 64.087 63.100 0.191 0.000 0.773 36 P CB 0.246 32.013 31.700 0.112 0.000 0.878 37 Q N 0.214 120.134 119.800 0.200 0.000 2.364 37 Q HA -0.057 4.956 4.340 1.121 0.000 0.207 37 Q C 0.687 176.764 176.000 0.129 0.000 0.970 37 Q CA 0.641 56.535 55.803 0.152 0.000 0.888 37 Q CB -0.866 27.974 28.738 0.171 0.000 0.951 37 Q HN 0.330 nan 8.270 nan 0.000 0.469 38 L N 3.499 124.816 121.223 0.155 0.000 2.401 38 L HA 0.182 5.195 4.340 1.121 0.000 0.283 38 L C 0.081 176.930 176.870 -0.035 0.000 1.151 38 L CA 0.008 54.895 54.840 0.078 0.000 0.942 38 L CB 0.223 42.363 42.059 0.134 0.000 1.283 38 L HN 0.084 nan 8.230 nan 0.000 0.442 39 E N 3.011 123.195 120.200 -0.027 0.000 2.214 39 E HA 0.320 5.342 4.350 1.121 0.000 0.274 39 E C -0.363 176.200 176.600 -0.061 0.000 0.977 39 E CA -1.131 55.230 56.400 -0.065 0.000 0.827 39 E CB 2.848 32.532 29.700 -0.026 0.000 1.130 39 E HN 0.316 nan 8.360 nan 0.000 0.394 40 I N 2.221 122.744 120.570 -0.078 0.000 2.668 40 I HA -0.187 4.655 4.170 1.121 0.000 0.285 40 I C 1.211 177.322 176.117 -0.009 0.000 1.168 40 I CA 0.823 62.097 61.300 -0.042 0.000 1.424 40 I CB 0.486 38.460 38.000 -0.044 0.000 1.377 40 I HN 0.572 nan 8.210 nan 0.000 0.560 41 S N 4.621 120.328 115.700 0.012 0.000 2.554 41 S HA 0.263 5.406 4.470 1.121 0.000 0.227 41 S C 0.284 174.906 174.600 0.038 0.000 1.050 41 S CA -0.352 57.862 58.200 0.024 0.000 0.927 41 S CB 0.187 63.405 63.200 0.031 0.000 0.859 41 S HN 0.715 nan 8.310 nan 0.000 0.494 42 E N 0.521 120.753 120.200 0.053 0.000 2.354 42 E HA 0.423 5.446 4.350 1.121 0.000 0.283 42 E C -1.961 174.686 176.600 0.079 0.000 0.938 42 E CA -0.712 55.730 56.400 0.071 0.000 0.777 42 E CB 2.261 32.028 29.700 0.112 0.000 1.222 42 E HN 0.064 nan 8.360 nan 0.000 0.423 43 V N 5.400 125.338 119.914 0.041 0.000 2.353 43 V HA 0.097 4.890 4.120 1.121 0.000 0.264 43 V C 0.473 176.572 176.094 0.009 0.000 1.049 43 V CA -0.256 62.053 62.300 0.014 0.000 0.896 43 V CB 0.496 32.301 31.823 -0.030 0.000 1.025 43 V HN 0.846 nan 8.190 nan 0.000 0.475 44 W N 4.947 126.141 121.300 -0.175 0.000 2.453 44 W HA 0.388 5.721 4.660 1.121 0.000 0.289 44 W C 0.777 177.088 176.519 -0.347 0.000 1.215 44 W CA 0.894 58.112 57.345 -0.211 0.000 1.297 44 W CB 0.370 29.712 29.460 -0.196 0.000 1.113 44 W HN 0.589 nan 8.180 nan 0.000 0.551 45 A N 0.757 123.348 122.820 -0.383 0.000 2.547 45 A HA 0.588 5.581 4.320 1.121 0.000 0.297 45 A C -1.623 175.620 177.584 -0.568 0.000 1.056 45 A CA -0.774 50.812 52.037 -0.751 0.000 0.688 45 A CB 1.482 19.508 19.000 -1.625 0.000 1.282 45 A HN -0.101 nan 8.150 nan 0.000 0.400 46 K N 1.698 121.867 120.400 -0.386 0.000 2.572 46 K HA 0.563 5.555 4.320 1.121 0.000 0.244 46 K C -1.913 174.723 176.600 0.060 0.000 0.965 46 K CA -0.116 56.067 56.287 -0.172 0.000 0.943 46 K CB 0.537 32.999 32.500 -0.063 0.000 1.154 46 K HN 0.607 nan 8.250 nan 0.000 0.447 47 W N 2.280 123.520 121.300 -0.099 0.000 2.689 47 W HA 0.437 5.771 4.660 1.123 0.000 0.340 47 W C -0.598 175.997 176.519 0.126 0.000 1.060 47 W CA -0.891 56.434 57.345 -0.033 0.000 1.218 47 W CB 1.474 30.842 29.460 -0.152 0.000 1.410 47 W HN 0.425 nan 8.180 nan 0.000 0.528 48 D N 0.653 121.280 120.400 0.378 0.000 2.248 48 D HA 0.671 5.983 4.640 1.121 0.000 0.246 48 D C 0.279 176.709 176.300 0.218 0.000 1.027 48 D CA -0.229 53.935 54.000 0.273 0.000 0.853 48 D CB 2.639 43.510 40.800 0.118 0.000 1.243 48 D HN 0.467 nan 8.370 nan 0.000 0.462 49 G N -0.755 108.047 108.800 0.004 0.000 2.753 49 G HA2 0.642 5.274 3.960 1.121 0.000 0.303 49 G HA3 0.642 5.274 3.960 1.121 0.000 0.303 49 G C 0.081 174.758 174.900 -0.372 0.000 1.242 49 G CA 0.143 45.020 45.100 -0.371 0.000 0.810 49 G HN 0.781 nan 8.290 nan 0.000 0.515 50 G N -0.336 108.178 108.800 -0.476 0.000 2.553 50 G HA2 -0.175 4.457 3.960 1.121 0.000 0.242 50 G HA3 -0.175 4.457 3.960 1.121 0.000 0.242 50 G C -0.240 174.550 174.900 -0.183 0.000 1.277 50 G CA 0.028 44.946 45.100 -0.304 0.000 0.910 50 G HN 1.048 nan 8.290 nan 0.000 0.576 51 N N -0.042 118.585 118.700 -0.122 0.000 2.520 51 N HA 0.361 5.773 4.740 1.121 0.000 0.273 51 N C 0.113 175.582 175.510 -0.068 0.000 1.155 51 N CA -0.087 52.913 53.050 -0.084 0.000 0.967 51 N CB 1.691 40.142 38.487 -0.059 0.000 1.092 51 N HN 0.516 nan 8.380 nan 0.000 0.457 52 V N 1.876 121.754 119.914 -0.059 0.000 2.432 52 V HA 0.279 5.071 4.120 1.121 0.000 0.275 52 V C 0.944 177.018 176.094 -0.033 0.000 1.043 52 V CA -0.327 61.945 62.300 -0.046 0.000 0.925 52 V CB 0.986 32.782 31.823 -0.045 0.000 0.985 52 V HN 0.845 nan 8.190 nan 0.000 0.466 53 T N 1.398 115.937 114.554 -0.026 0.000 2.804 53 T HA 0.365 5.388 4.350 1.121 0.000 0.272 53 T C 1.023 175.714 174.700 -0.015 0.000 0.986 53 T CA -0.618 61.471 62.100 -0.019 0.000 0.999 53 T CB 1.361 70.220 68.868 -0.015 0.000 1.307 53 T HN 0.409 nan 8.240 nan 0.000 0.586 54 K N -0.006 120.387 120.400 -0.012 0.000 2.147 54 K HA -0.136 4.857 4.320 1.121 0.000 0.205 54 K C 0.785 177.380 176.600 -0.008 0.000 1.049 54 K CA 1.658 57.939 56.287 -0.010 0.000 0.936 54 K CB -0.378 32.118 32.500 -0.008 0.000 0.722 54 K HN 0.501 nan 8.250 nan 0.000 0.446 55 D N -0.489 119.907 120.400 -0.006 0.000 2.349 55 D HA 0.098 5.411 4.640 1.121 0.000 0.215 55 D C 0.963 177.262 176.300 -0.002 0.000 1.016 55 D CA 0.898 54.896 54.000 -0.003 0.000 0.870 55 D CB 0.740 41.539 40.800 -0.001 0.000 0.917 55 D HN 0.467 nan 8.370 nan 0.000 0.524 56 G N -0.492 108.304 108.800 -0.007 0.000 2.337 56 G HA2 0.106 4.739 3.960 1.121 0.000 0.197 56 G HA3 0.106 4.739 3.960 1.121 0.000 0.197 56 G C 0.164 175.056 174.900 -0.014 0.000 1.238 56 G CA -0.512 44.584 45.100 -0.008 0.000 1.119 56 G HN 0.347 nan 8.290 nan 0.000 0.514 57 G N -0.288 108.505 108.800 -0.011 0.000 2.432 57 G HA2 0.478 5.111 3.960 1.121 0.000 0.257 57 G HA3 0.478 5.111 3.960 1.121 0.000 0.257 57 G C 0.698 175.588 174.900 -0.017 0.000 1.238 57 G CA 1.010 46.092 45.100 -0.030 0.000 0.838 57 G HN 1.190 nan 8.290 nan 0.000 0.547 58 D N -0.010 120.369 120.400 -0.035 0.000 2.340 58 D HA 0.222 5.535 4.640 1.121 0.000 0.220 58 D C 1.002 177.302 176.300 0.001 0.000 1.039 58 D CA 0.249 54.241 54.000 -0.013 0.000 0.866 58 D CB 0.277 41.067 40.800 -0.016 0.000 0.913 58 D HN 0.439 nan 8.370 nan 0.000 0.523 59 A N 0.422 123.230 122.820 -0.021 0.000 2.303 59 A HA 0.595 5.587 4.320 1.121 0.000 0.320 59 A C -0.231 177.463 177.584 0.184 0.000 1.192 59 A CA -0.782 51.278 52.037 0.039 0.000 0.821 59 A CB 1.118 20.043 19.000 -0.124 0.000 1.188 59 A HN -0.038 nan 8.150 nan 0.000 0.492 60 K N 1.991 122.532 120.400 0.235 0.000 2.345 60 K HA 0.534 5.527 4.320 1.121 0.000 0.255 60 K C -1.631 175.089 176.600 0.200 0.000 0.934 60 K CA -0.650 55.773 56.287 0.227 0.000 0.801 60 K CB 2.350 34.906 32.500 0.092 0.000 1.137 60 K HN 0.570 nan 8.250 nan 0.000 0.424 61 L N 1.066 122.350 121.223 0.103 0.000 2.322 61 L HA 0.492 5.504 4.340 1.121 0.000 0.281 61 L C -0.878 175.872 176.870 -0.200 0.000 1.014 61 L CA 0.196 54.936 54.840 -0.167 0.000 0.815 61 L CB 2.039 43.735 42.059 -0.606 0.000 1.247 61 L HN 0.526 nan 8.230 nan 0.000 0.421 62 T N 4.830 119.295 114.554 -0.148 0.000 2.809 62 T HA 0.809 5.832 4.350 1.121 0.000 0.284 62 T C -0.660 173.939 174.700 -0.168 0.000 0.992 62 T CA -0.290 61.728 62.100 -0.138 0.000 0.957 62 T CB 1.336 70.198 68.868 -0.011 0.000 0.942 62 T HN 0.814 nan 8.240 nan 0.000 0.439 63 A N 4.381 127.014 122.820 -0.312 0.000 2.340 63 A HA 0.726 5.719 4.320 1.121 0.000 0.297 63 A C -0.441 177.000 177.584 -0.239 0.000 1.195 63 A CA -0.884 50.865 52.037 -0.479 0.000 0.769 63 A CB 0.544 18.853 19.000 -1.152 0.000 1.163 63 A HN 0.683 nan 8.150 nan 0.000 0.472 64 N N 1.588 120.332 118.700 0.074 0.000 2.370 64 N HA 0.592 6.004 4.740 1.121 0.000 0.303 64 N C -0.937 174.741 175.510 0.280 0.000 1.103 64 N CA -0.308 52.836 53.050 0.157 0.000 0.848 64 N CB 1.854 40.400 38.487 0.098 0.000 1.235 64 N HN 0.570 nan 8.380 nan 0.000 0.496 65 I N 1.499 122.190 120.570 0.201 0.000 2.441 65 I HA 0.410 5.253 4.170 1.121 0.000 0.295 65 I C 0.254 176.400 176.117 0.049 0.000 0.994 65 I CA -0.596 60.768 61.300 0.106 0.000 1.144 65 I CB 1.455 39.513 38.000 0.095 0.000 1.314 65 I HN 0.192 nan 8.210 nan 0.000 0.445 66 R N 3.108 123.619 120.500 0.018 0.000 2.803 66 R HA 0.736 5.748 4.340 1.121 0.000 0.276 66 R C -0.772 175.538 176.300 0.016 0.000 0.978 66 R CA -0.721 55.381 56.100 0.002 0.000 0.939 66 R CB 2.572 32.860 30.300 -0.020 0.000 1.179 66 R HN 0.745 nan 8.270 nan 0.000 0.472 67 T N -1.795 112.776 114.554 0.029 0.000 2.883 67 T HA 0.894 5.917 4.350 1.121 0.000 0.296 67 T C -0.124 174.623 174.700 0.077 0.000 1.117 67 T CA -0.735 61.403 62.100 0.063 0.000 1.006 67 T CB 2.478 71.381 68.868 0.058 0.000 1.191 67 T HN 0.817 nan 8.240 nan 0.000 0.508 68 G N -0.154 108.719 108.800 0.122 0.000 2.328 68 G HA2 0.386 5.019 3.960 1.121 0.000 0.299 68 G HA3 0.386 5.019 3.960 1.121 0.000 0.299 68 G C -1.390 173.601 174.900 0.151 0.000 1.435 68 G CA -0.929 44.245 45.100 0.123 0.000 0.865 68 G HN 1.003 nan 8.290 nan 0.000 0.601 69 E N 0.168 120.394 120.200 0.043 0.000 2.608 69 E HA 0.165 5.187 4.350 1.121 0.000 0.259 69 E C 0.637 177.138 176.600 -0.165 0.000 0.951 69 E CA 0.701 56.998 56.400 -0.170 0.000 0.945 69 E CB 0.022 29.515 29.700 -0.347 0.000 0.916 69 E HN 0.711 nan 8.360 nan 0.000 0.477 70 H N 0.962 120.011 119.070 -0.034 0.000 3.642 70 H HA -0.201 5.027 4.556 1.120 0.000 0.185 70 H C -0.903 174.121 175.328 -0.507 0.000 0.992 70 H CA 1.386 57.271 56.048 -0.271 0.000 1.216 70 H CB -2.031 27.489 29.762 -0.404 0.000 1.055 70 H HN 0.368 nan 8.280 nan 0.000 0.351 71 F N 0.006 120.003 119.950 0.078 0.000 2.508 71 F HA 0.345 5.547 4.527 1.125 0.000 0.325 71 F C 1.663 177.498 175.800 0.058 0.000 1.090 71 F CA -0.752 57.280 58.000 0.053 0.000 0.945 71 F CB 1.242 40.256 39.000 0.024 0.000 1.156 71 F HN -0.184 nan 8.300 nan 0.000 0.463 72 L N 1.444 122.821 121.223 0.257 0.000 2.005 72 L HA -0.049 4.964 4.340 1.121 0.000 0.207 72 L C 0.420 177.399 176.870 0.181 0.000 1.072 72 L CA 1.414 56.367 54.840 0.189 0.000 0.744 72 L CB -0.157 42.006 42.059 0.173 0.000 0.895 72 L HN 0.651 nan 8.230 nan 0.000 0.433 73 K N -1.773 118.751 120.400 0.207 0.000 2.625 73 K HA 0.634 5.627 4.320 1.121 0.000 0.284 73 K C -1.647 175.007 176.600 0.091 0.000 0.984 73 K CA -0.791 55.555 56.287 0.098 0.000 0.865 73 K CB 1.630 34.112 32.500 -0.031 0.000 1.468 73 K HN -0.177 nan 8.250 nan 0.000 0.407 74 A N 1.867 124.682 122.820 -0.008 0.000 2.331 74 A HA 0.646 5.638 4.320 1.121 0.000 0.320 74 A C -0.934 176.614 177.584 -0.060 0.000 1.138 74 A CA -0.874 51.141 52.037 -0.036 0.000 0.790 74 A CB 1.145 20.103 19.000 -0.070 0.000 1.206 74 A HN 0.715 nan 8.150 nan 0.000 0.470 75 R N 2.716 123.131 120.500 -0.142 0.000 2.437 75 R HA 0.497 5.510 4.340 1.121 0.000 0.310 75 R C -1.279 174.909 176.300 -0.187 0.000 0.955 75 R CA -0.218 55.709 56.100 -0.289 0.000 0.851 75 R CB 1.365 31.150 30.300 -0.858 0.000 1.161 75 R HN 0.810 nan 8.270 nan 0.000 0.446 76 E N 3.461 123.690 120.200 0.048 0.000 2.185 76 E HA 0.550 5.572 4.350 1.121 0.000 0.261 76 E C -1.601 175.063 176.600 0.105 0.000 0.879 76 E CA -0.729 55.654 56.400 -0.028 0.000 0.756 76 E CB 1.671 31.432 29.700 0.101 0.000 1.152 76 E HN 0.747 nan 8.360 nan 0.000 0.416 77 A N 4.767 127.575 122.820 -0.019 0.000 2.318 77 A HA 0.417 5.410 4.320 1.121 0.000 0.324 77 A C -1.427 176.188 177.584 0.052 0.000 1.170 77 A CA -0.565 51.538 52.037 0.109 0.000 0.810 77 A CB 0.741 19.944 19.000 0.337 0.000 1.198 77 A HN 0.841 nan 8.150 nan 0.000 0.484 78 H N 2.065 121.155 119.070 0.034 0.000 2.906 78 H HA 0.552 5.790 4.556 1.136 0.000 0.324 78 H C -1.662 173.712 175.328 0.077 0.000 0.973 78 H CA -0.700 55.424 56.048 0.126 0.000 1.321 78 H CB 0.790 30.697 29.762 0.241 0.000 1.535 78 H HN 0.528 nan 8.280 nan 0.000 0.518 79 I N 5.848 126.590 120.570 0.286 0.000 2.378 79 I HA 0.263 5.105 4.170 1.121 0.000 0.291 79 I C -0.732 175.487 176.117 0.169 0.000 0.992 79 I CA -0.565 60.842 61.300 0.177 0.000 1.154 79 I CB 1.691 39.818 38.000 0.211 0.000 1.315 79 I HN 0.261 nan 8.210 nan 0.000 0.448 80 V N 5.298 125.273 119.914 0.102 0.000 2.638 80 V HA 0.664 5.456 4.120 1.121 0.000 0.306 80 V C -0.855 175.302 176.094 0.106 0.000 1.052 80 V CA -0.543 61.799 62.300 0.071 0.000 0.885 80 V CB 2.008 33.801 31.823 -0.049 0.000 0.999 80 V HN 0.868 nan 8.190 nan 0.000 0.424 81 D N 4.181 124.649 120.400 0.113 0.000 2.798 81 D HA 0.533 5.845 4.640 1.121 0.000 0.308 81 D C -2.461 173.880 176.300 0.069 0.000 1.187 81 D CA -1.757 52.296 54.000 0.088 0.000 1.033 81 D CB 1.230 42.090 40.800 0.101 0.000 1.445 81 D HN 0.176 nan 8.370 nan 0.000 0.550 82 P HA 0.013 nan 4.420 nan 0.000 0.219 82 P C 0.252 177.584 177.300 0.053 0.000 1.146 82 P CA 1.356 64.481 63.100 0.041 0.000 0.808 82 P CB 0.122 31.840 31.700 0.030 0.000 0.779 83 N N -2.149 116.598 118.700 0.079 0.000 2.250 83 N HA 0.039 5.452 4.740 1.121 0.000 0.190 83 N C -0.108 175.471 175.510 0.116 0.000 1.116 83 N CA 0.094 53.200 53.050 0.094 0.000 0.881 83 N CB 0.347 38.902 38.487 0.112 0.000 1.006 83 N HN 0.100 nan 8.380 nan 0.000 0.491 84 S N -1.075 114.702 115.700 0.129 0.000 2.599 84 S HA 0.602 5.745 4.470 1.121 0.000 0.287 84 S C -1.744 172.933 174.600 0.127 0.000 1.105 84 S CA -0.907 57.375 58.200 0.138 0.000 0.899 84 S CB 2.906 66.234 63.200 0.213 0.000 1.100 84 S HN -0.049 nan 8.310 nan 0.000 0.482 85 D N 0.731 121.212 120.400 0.136 0.000 2.470 85 D HA 0.405 5.718 4.640 1.121 0.000 0.233 85 D C -1.446 175.076 176.300 0.369 0.000 1.372 85 D CA -0.191 53.967 54.000 0.263 0.000 0.994 85 D CB 0.880 41.818 40.800 0.231 0.000 1.377 85 D HN 0.680 nan 8.370 nan 0.000 0.586 86 I N 3.364 124.109 120.570 0.291 0.000 2.465 86 I HA 0.321 5.164 4.170 1.121 0.000 0.291 86 I C -1.227 174.954 176.117 0.107 0.000 1.014 86 I CA -1.110 60.237 61.300 0.078 0.000 1.093 86 I CB 2.118 40.073 38.000 -0.074 0.000 1.267 86 I HN 0.304 nan 8.210 nan 0.000 0.431 87 Y N 7.106 127.180 120.300 -0.376 0.000 2.332 87 Y HA 0.410 5.624 4.550 1.106 0.000 0.326 87 Y C -0.777 174.900 175.900 -0.372 0.000 0.978 87 Y CA -0.678 57.156 58.100 -0.442 0.000 1.205 87 Y CB 1.027 39.032 38.460 -0.759 0.000 1.131 87 Y HN 0.499 nan 8.280 nan 0.000 0.462 88 N N 4.756 123.154 118.700 -0.502 0.000 2.479 88 N HA 0.405 5.818 4.740 1.121 0.000 0.261 88 N C -1.688 173.521 175.510 -0.501 0.000 0.979 88 N CA 0.002 52.819 53.050 -0.389 0.000 0.930 88 N CB 1.536 39.907 38.487 -0.192 0.000 1.172 88 N HN 0.687 nan 8.380 nan 0.000 0.499 89 T N 3.932 118.196 114.554 -0.483 0.000 2.952 89 T HA 0.549 5.572 4.350 1.121 0.000 0.305 89 T C -0.272 174.248 174.700 -0.300 0.000 1.064 89 T CA -0.384 61.464 62.100 -0.419 0.000 1.008 89 T CB 1.158 69.737 68.868 -0.482 0.000 1.078 89 T HN 0.333 nan 8.240 nan 0.000 0.459 90 I N 2.897 123.313 120.570 -0.256 0.000 2.545 90 I HA 0.427 5.269 4.170 1.121 0.000 0.292 90 I C -1.233 174.756 176.117 -0.213 0.000 1.040 90 I CA -1.051 60.080 61.300 -0.283 0.000 1.068 90 I CB 2.017 39.809 38.000 -0.348 0.000 1.251 90 I HN 0.287 nan 8.210 nan 0.000 0.424 91 L N 6.676 127.763 121.223 -0.226 0.000 2.257 91 L HA 0.339 5.352 4.340 1.121 0.000 0.290 91 L C -0.958 175.875 176.870 -0.061 0.000 1.044 91 L CA -0.074 54.695 54.840 -0.119 0.000 0.810 91 L CB 0.226 42.212 42.059 -0.122 0.000 1.193 91 L HN 0.318 nan 8.230 nan 0.000 0.425 92 Y N 5.525 125.836 120.300 0.019 0.000 2.434 92 Y HA 0.382 5.606 4.550 1.123 0.000 0.341 92 Y C -1.876 174.125 175.900 0.168 0.000 0.965 92 Y CA -2.330 55.704 58.100 -0.109 0.000 1.205 92 Y CB 0.793 39.070 38.460 -0.305 0.000 1.121 92 Y HN 0.472 nan 8.280 nan 0.000 0.507 93 P HA 0.081 nan 4.420 nan 0.000 0.274 93 P C -0.593 176.762 177.300 0.092 0.000 1.237 93 P CA -0.562 62.549 63.100 0.018 0.000 0.793 93 P CB 1.207 32.839 31.700 -0.114 0.000 0.977 94 K N 0.231 120.610 120.400 -0.036 0.000 2.397 94 K HA 0.141 5.133 4.320 1.121 0.000 0.265 94 K C 0.985 177.590 176.600 0.009 0.000 0.982 94 K CA 0.380 56.678 56.287 0.018 0.000 0.931 94 K CB -0.026 32.463 32.500 -0.018 0.000 0.943 94 K HN 0.556 nan 8.250 nan 0.000 0.501 95 T N -2.316 112.237 114.554 -0.001 0.000 2.897 95 T HA 0.522 5.544 4.350 1.121 0.000 0.278 95 T C 1.028 175.681 174.700 -0.077 0.000 0.981 95 T CA -0.094 61.969 62.100 -0.062 0.000 0.973 95 T CB 1.545 70.344 68.868 -0.115 0.000 1.092 95 T HN 0.778 nan 8.240 nan 0.000 0.543 96 G N -0.534 108.208 108.800 -0.096 0.000 2.201 96 G HA2 0.016 4.649 3.960 1.121 0.000 0.212 96 G HA3 0.016 4.649 3.960 1.121 0.000 0.212 96 G C 0.553 175.406 174.900 -0.079 0.000 0.994 96 G CA 0.050 45.101 45.100 -0.081 0.000 0.644 96 G HN 1.533 nan 8.290 nan 0.000 0.508 97 A N -0.063 122.704 122.820 -0.088 0.000 2.545 97 A HA 0.581 5.574 4.320 1.121 0.000 0.263 97 A C 0.905 178.449 177.584 -0.068 0.000 1.202 97 A CA 1.562 53.550 52.037 -0.081 0.000 0.959 97 A CB 0.171 19.110 19.000 -0.101 0.000 1.124 97 A HN 1.234 nan 8.150 nan 0.000 0.543 98 D N -0.676 119.675 120.400 -0.082 0.000 2.811 98 D HA -0.155 5.158 4.640 1.121 0.000 0.231 98 D C -0.282 175.976 176.300 -0.069 0.000 1.157 98 D CA 0.736 54.700 54.000 -0.061 0.000 0.716 98 D CB -1.724 39.079 40.800 0.005 0.000 1.077 98 D HN 0.501 nan 8.370 nan 0.000 0.428 99 L N 0.036 121.181 121.223 -0.131 0.000 2.418 99 L HA 0.463 5.475 4.340 1.121 0.000 0.265 99 L C -1.409 175.290 176.870 -0.285 0.000 1.143 99 L CA -1.572 53.185 54.840 -0.138 0.000 0.809 99 L CB 0.532 42.534 42.059 -0.095 0.000 1.124 99 L HN -0.009 nan 8.230 nan 0.000 0.456 100 P HA 0.142 nan 4.420 nan 0.000 0.276 100 P C -0.772 176.492 177.300 -0.060 0.000 1.252 100 P CA -0.663 62.231 63.100 -0.342 0.000 0.802 100 P CB 0.865 32.323 31.700 -0.403 0.000 1.035 101 C N 0.787 119.932 119.300 -0.259 0.000 2.639 101 C HA 0.357 5.489 4.460 1.121 0.000 0.360 101 C C 0.522 175.352 174.990 -0.268 0.000 1.351 101 C CA 0.058 58.900 59.018 -0.294 0.000 2.408 101 C CB -0.986 26.321 27.740 -0.721 0.000 2.517 101 C HN 0.514 nan 8.230 nan 0.000 0.696 102 F N 0.778 120.393 119.950 -0.560 0.000 2.449 102 F HA 0.620 5.816 4.527 1.115 0.000 0.342 102 F C 0.273 175.821 175.800 -0.419 0.000 1.127 102 F CA -0.417 57.182 58.000 -0.668 0.000 0.975 102 F CB 0.705 39.054 39.000 -1.086 0.000 1.146 102 F HN 0.636 nan 8.300 nan 0.000 0.444 103 G N 7.142 115.409 108.800 -0.889 0.000 2.482 103 G HA2 0.672 5.305 3.960 1.121 0.000 0.317 103 G HA3 0.672 5.305 3.960 1.121 0.000 0.317 103 G C -1.470 173.055 174.900 -0.624 0.000 1.241 103 G CA -0.991 43.750 45.100 -0.599 0.000 0.967 103 G HN 0.785 nan 8.290 nan 0.000 0.482 104 M N 0.705 120.070 119.600 -0.391 0.000 2.470 104 M HA 0.649 5.802 4.480 1.121 0.000 0.285 104 M C -2.480 173.669 176.300 -0.252 0.000 1.213 104 M CA -0.880 54.261 55.300 -0.265 0.000 0.901 104 M CB 3.025 35.516 32.600 -0.181 0.000 1.718 104 M HN 0.361 nan 8.290 nan 0.000 0.469 105 D N 3.721 123.976 120.400 -0.242 0.000 2.358 105 D HA 0.510 5.823 4.640 1.121 0.000 0.253 105 D C -1.722 174.349 176.300 -0.382 0.000 1.288 105 D CA -0.140 53.705 54.000 -0.259 0.000 0.950 105 D CB 1.142 41.857 40.800 -0.141 0.000 1.197 105 D HN 0.744 nan 8.370 nan 0.000 0.550 106 L N 3.694 124.547 121.223 -0.616 0.000 2.277 106 L HA 0.531 5.543 4.340 1.121 0.000 0.284 106 L C -0.065 176.324 176.870 -0.803 0.000 1.028 106 L CA -0.357 53.813 54.840 -1.116 0.000 0.835 106 L CB 1.025 41.802 42.059 -2.137 0.000 1.215 106 L HN 0.215 nan 8.230 nan 0.000 0.425 107 M N 4.514 123.902 119.600 -0.353 0.000 2.085 107 M HA 0.345 5.498 4.480 1.121 0.000 0.309 107 M C -0.513 175.673 176.300 -0.191 0.000 0.947 107 M CA -0.317 54.767 55.300 -0.360 0.000 0.918 107 M CB 2.187 34.422 32.600 -0.609 0.000 1.504 107 M HN 0.359 nan 8.290 nan 0.000 0.420 108 K N 2.958 123.341 120.400 -0.028 0.000 2.253 108 K HA 0.374 5.366 4.320 1.121 0.000 0.277 108 K C -0.669 175.820 176.600 -0.186 0.000 1.053 108 K CA -0.186 56.078 56.287 -0.038 0.000 0.892 108 K CB 0.733 33.255 32.500 0.036 0.000 1.102 108 K HN 0.635 nan 8.250 nan 0.000 0.469 109 F N 1.348 121.381 119.950 0.138 0.000 2.656 109 F HA 0.031 5.254 4.527 1.161 0.000 0.291 109 F C 0.990 176.855 175.800 0.109 0.000 1.122 109 F CA -0.167 57.907 58.000 0.123 0.000 1.427 109 F CB 0.939 40.010 39.000 0.118 0.000 1.125 109 F HN 0.606 nan 8.300 nan 0.000 0.583 110 S N -1.358 114.487 115.700 0.242 0.000 2.703 110 S HA 0.140 5.282 4.470 1.121 0.000 0.273 110 S C -0.254 174.408 174.600 0.104 0.000 1.178 110 S CA -0.371 57.926 58.200 0.162 0.000 0.838 110 S CB 0.931 64.227 63.200 0.159 0.000 1.178 110 S HN 0.078 nan 8.310 nan 0.000 0.494 111 D N 0.101 120.546 120.400 0.075 0.000 2.363 111 D HA 0.057 5.370 4.640 1.121 0.000 0.220 111 D C 0.935 177.264 176.300 0.050 0.000 0.994 111 D CA 0.626 54.654 54.000 0.046 0.000 0.890 111 D CB -0.161 40.660 40.800 0.034 0.000 0.906 111 D HN 0.610 nan 8.370 nan 0.000 0.530 112 K N -0.529 119.915 120.400 0.073 0.000 2.399 112 K HA 0.112 5.105 4.320 1.121 0.000 0.196 112 K C 0.766 177.430 176.600 0.106 0.000 1.117 112 K CA -0.123 56.210 56.287 0.076 0.000 0.965 112 K CB 1.178 33.720 32.500 0.071 0.000 0.983 112 K HN -0.050 nan 8.250 nan 0.000 0.531 113 K N 2.059 122.545 120.400 0.143 0.000 2.450 113 K HA 0.318 5.310 4.320 1.121 0.000 0.257 113 K C -1.483 175.255 176.600 0.230 0.000 0.953 113 K CA -0.350 56.059 56.287 0.202 0.000 0.844 113 K CB 1.642 34.284 32.500 0.238 0.000 1.103 113 K HN -0.221 nan 8.250 nan 0.000 0.429 114 V N 5.887 125.931 119.914 0.217 0.000 2.680 114 V HA 0.534 5.327 4.120 1.121 0.000 0.309 114 V C -0.430 175.793 176.094 0.214 0.000 1.052 114 V CA -0.858 61.560 62.300 0.196 0.000 0.908 114 V CB 1.949 33.869 31.823 0.162 0.000 1.001 114 V HN 0.706 nan 8.190 nan 0.000 0.431 115 I N 4.789 125.445 120.570 0.143 0.000 2.466 115 I HA 0.514 5.357 4.170 1.121 0.000 0.289 115 I C -0.882 175.173 176.117 -0.104 0.000 1.026 115 I CA -0.435 60.856 61.300 -0.015 0.000 1.078 115 I CB 2.111 40.146 38.000 0.058 0.000 1.249 115 I HN 0.405 nan 8.210 nan 0.000 0.429 116 I N 6.667 127.122 120.570 -0.192 0.000 2.354 116 I HA 0.435 5.277 4.170 1.121 0.000 0.292 116 I C -0.681 175.255 176.117 -0.301 0.000 0.989 116 I CA -0.706 60.476 61.300 -0.198 0.000 1.188 116 I CB 1.770 39.758 38.000 -0.021 0.000 1.342 116 I HN 0.187 nan 8.210 nan 0.000 0.457 117 V N 7.415 127.168 119.914 -0.268 0.000 2.638 117 V HA 0.576 5.369 4.120 1.121 0.000 0.306 117 V C -0.723 175.278 176.094 -0.154 0.000 1.052 117 V CA -0.662 61.458 62.300 -0.301 0.000 0.885 117 V CB 1.539 33.205 31.823 -0.262 0.000 0.999 117 V HN 0.594 nan 8.190 nan 0.000 0.424 118 F N 1.318 121.176 119.950 -0.153 0.000 2.631 118 F HA 0.980 6.138 4.527 1.052 0.000 0.308 118 F C -1.096 174.581 175.800 -0.205 0.000 1.097 118 F CA -0.788 57.051 58.000 -0.268 0.000 0.952 118 F CB 2.025 40.892 39.000 -0.223 0.000 1.307 118 F HN 0.445 nan 8.300 nan 0.000 0.450 119 D N 0.386 120.689 120.400 -0.161 0.000 2.694 119 D HA 0.376 5.689 4.640 1.121 0.000 0.260 119 D C -1.861 174.337 176.300 -0.169 0.000 1.250 119 D CA -0.652 53.359 54.000 0.018 0.000 0.763 119 D CB 1.823 42.738 40.800 0.190 0.000 1.311 119 D HN 0.382 nan 8.370 nan 0.000 0.420 120 F N 1.454 121.602 119.950 0.331 0.000 2.445 120 F HA 0.322 5.531 4.527 1.137 0.000 0.359 120 F C 0.842 176.627 175.800 -0.025 0.000 1.101 120 F CA -0.044 58.057 58.000 0.168 0.000 1.177 120 F CB 0.821 40.020 39.000 0.332 0.000 1.110 120 F HN -0.052 nan 8.300 nan 0.000 0.522 121 Q N 3.318 123.047 119.800 -0.119 0.000 2.425 121 Q HA 0.152 5.165 4.340 1.121 0.000 0.254 121 Q C -0.485 175.272 176.000 -0.405 0.000 1.032 121 Q CA -0.509 55.093 55.803 -0.336 0.000 0.798 121 Q CB 1.322 29.711 28.738 -0.582 0.000 1.210 121 Q HN 0.559 nan 8.270 nan 0.000 0.491 122 H N 4.723 123.649 119.070 -0.240 0.000 2.683 122 H HA 0.085 5.313 4.556 1.120 0.000 0.339 122 H C -1.625 173.659 175.328 -0.073 0.000 1.081 122 H CA -1.599 54.343 56.048 -0.177 0.000 1.432 122 H CB 1.454 31.218 29.762 0.003 0.000 1.462 122 H HN 0.423 nan 8.280 nan 0.000 0.557 123 P HA -0.026 nan 4.420 nan 0.000 0.229 123 P C 0.070 177.535 177.300 0.276 0.000 1.160 123 P CA 0.618 63.704 63.100 -0.023 0.000 0.777 123 P CB 0.501 32.086 31.700 -0.190 0.000 0.814 124 R N 1.416 122.166 120.500 0.415 0.000 2.316 124 R HA 0.166 5.178 4.340 1.121 0.000 0.314 124 R C 0.367 176.759 176.300 0.153 0.000 1.069 124 R CA -0.314 55.944 56.100 0.263 0.000 0.959 124 R CB 0.238 30.625 30.300 0.145 0.000 0.987 124 R HN 0.057 nan 8.270 nan 0.000 0.446 125 E N 3.110 123.375 120.200 0.109 0.000 2.452 125 E HA -0.124 4.898 4.350 1.121 0.000 0.261 125 E C -0.141 176.407 176.600 -0.087 0.000 0.987 125 E CA 0.451 56.793 56.400 -0.096 0.000 0.926 125 E CB 0.336 30.084 29.700 0.080 0.000 0.934 125 E HN 0.311 nan 8.360 nan 0.000 0.452 126 K N 1.737 122.030 120.400 -0.179 0.000 3.274 126 K HA -0.288 4.705 4.320 1.121 0.000 0.300 126 K C -0.857 175.753 176.600 0.017 0.000 1.230 126 K CA 0.908 57.161 56.287 -0.056 0.000 0.884 126 K CB -2.441 30.061 32.500 0.002 0.000 1.242 126 K HN 0.632 nan 8.250 nan 0.000 0.467 127 Y N 1.143 121.367 120.300 -0.127 0.000 2.350 127 Y HA 0.432 5.654 4.550 1.121 0.000 0.340 127 Y C -0.003 175.857 175.900 -0.067 0.000 1.006 127 Y CA -1.590 56.443 58.100 -0.113 0.000 1.166 127 Y CB 0.734 39.077 38.460 -0.195 0.000 1.168 127 Y HN 0.091 nan 8.280 nan 0.000 0.502 128 L N 8.916 129.779 121.223 -0.601 0.000 2.295 128 L HA 0.327 5.339 4.340 1.121 0.000 0.288 128 L C -1.336 175.081 176.870 -0.755 0.000 1.079 128 L CA -0.021 54.532 54.840 -0.478 0.000 0.830 128 L CB -0.607 41.305 42.059 -0.245 0.000 1.200 128 L HN 0.626 nan 8.230 nan 0.000 0.438 129 F N 4.994 124.582 119.950 -0.605 0.000 2.397 129 F HA 0.758 5.956 4.527 1.118 0.000 0.331 129 F C 0.146 175.851 175.800 -0.158 0.000 1.090 129 F CA 0.146 57.901 58.000 -0.409 0.000 1.065 129 F CB 1.508 40.454 39.000 -0.090 0.000 1.184 129 F HN 0.648 nan 8.300 nan 0.000 0.499 130 S N 3.134 118.252 115.700 -0.970 0.000 2.625 130 S HA 0.815 5.958 4.470 1.121 0.000 0.271 130 S C -1.976 172.129 174.600 -0.825 0.000 1.161 130 S CA -0.900 56.925 58.200 -0.625 0.000 0.820 130 S CB 1.532 64.552 63.200 -0.301 0.000 1.137 130 S HN 0.575 nan 8.310 nan 0.000 0.470 131 V N 1.970 121.614 119.914 -0.450 0.000 2.525 131 V HA 0.407 5.199 4.120 1.121 0.000 0.299 131 V C -1.034 174.940 176.094 -0.200 0.000 1.034 131 V CA -0.795 61.285 62.300 -0.367 0.000 0.863 131 V CB 1.677 33.289 31.823 -0.351 0.000 0.999 131 V HN 0.964 nan 8.190 nan 0.000 0.423 132 D N 3.870 124.170 120.400 -0.168 0.000 2.450 132 D HA 0.351 5.664 4.640 1.121 0.000 0.247 132 D C 1.217 177.476 176.300 -0.068 0.000 1.162 132 D CA 1.734 55.674 54.000 -0.100 0.000 0.879 132 D CB 1.381 42.129 40.800 -0.087 0.000 1.163 132 D HN 1.047 nan 8.370 nan 0.000 0.472 133 G N 1.331 110.110 108.800 -0.035 0.000 2.195 133 G HA2 -0.242 4.390 3.960 1.121 0.000 0.224 133 G HA3 -0.242 4.390 3.960 1.121 0.000 0.224 133 G C 0.101 175.008 174.900 0.011 0.000 0.990 133 G CA -0.348 44.746 45.100 -0.009 0.000 0.639 133 G HN 0.400 nan 8.290 nan 0.000 0.514 134 L N 1.608 122.828 121.223 -0.005 0.000 2.399 134 L HA 0.640 5.652 4.340 1.121 0.000 0.265 134 L C -1.730 175.219 176.870 0.132 0.000 1.089 134 L CA -2.210 52.648 54.840 0.031 0.000 0.802 134 L CB 0.377 42.364 42.059 -0.121 0.000 1.180 134 L HN -0.123 nan 8.230 nan 0.000 0.454 135 P HA 0.095 nan 4.420 nan 0.000 0.266 135 P C -1.116 176.332 177.300 0.246 0.000 1.195 135 P CA 0.024 63.295 63.100 0.286 0.000 0.768 135 P CB 0.350 32.323 31.700 0.456 0.000 0.838 136 E N 1.376 121.675 120.200 0.165 0.000 2.195 136 E HA 0.420 5.442 4.350 1.121 0.000 0.271 136 E C -0.851 175.817 176.600 0.112 0.000 0.923 136 E CA -0.613 55.865 56.400 0.130 0.000 0.790 136 E CB 1.480 31.228 29.700 0.081 0.000 1.155 136 E HN 0.343 nan 8.360 nan 0.000 0.402 137 D N 2.036 122.502 120.400 0.111 0.000 2.602 137 D HA 0.070 5.383 4.640 1.121 0.000 0.245 137 D C -0.958 175.403 176.300 0.102 0.000 1.325 137 D CA -0.497 53.561 54.000 0.096 0.000 0.952 137 D CB 1.074 41.931 40.800 0.094 0.000 1.317 137 D HN 0.437 nan 8.370 nan 0.000 0.577 138 D N 1.584 122.024 120.400 0.067 0.000 2.342 138 D HA 0.202 5.514 4.640 1.121 0.000 0.221 138 D C 1.095 177.403 176.300 0.013 0.000 1.101 138 D CA -0.456 53.573 54.000 0.049 0.000 0.837 138 D CB 0.054 40.871 40.800 0.028 0.000 0.938 138 D HN 0.344 nan 8.370 nan 0.000 0.508 139 G N 0.296 109.095 108.800 -0.002 0.000 2.732 139 G HA2 0.157 4.790 3.960 1.121 0.000 0.244 139 G HA3 0.157 4.790 3.960 1.121 0.000 0.244 139 G C -0.461 174.250 174.900 -0.314 0.000 1.226 139 G CA -0.651 44.345 45.100 -0.173 0.000 0.860 139 G HN 0.277 nan 8.290 nan 0.000 0.583 140 K N 0.070 120.161 120.400 -0.515 0.000 2.323 140 K HA 0.485 5.477 4.320 1.121 0.000 0.259 140 K C -1.307 174.905 176.600 -0.647 0.000 0.947 140 K CA -0.663 55.380 56.287 -0.407 0.000 0.819 140 K CB 0.938 33.316 32.500 -0.203 0.000 1.109 140 K HN 0.491 nan 8.250 nan 0.000 0.429 141 Y N 1.379 121.671 120.300 -0.013 0.000 2.568 141 Y HA 0.295 5.525 4.550 1.134 0.000 0.327 141 Y C 1.326 177.202 175.900 -0.040 0.000 1.163 141 Y CA -0.911 57.188 58.100 -0.000 0.000 1.219 141 Y CB 1.102 39.573 38.460 0.018 0.000 1.308 141 Y HN 0.587 nan 8.280 nan 0.000 0.503 142 R N 0.234 120.805 120.500 0.118 0.000 2.152 142 R HA 0.046 5.058 4.340 1.121 0.000 0.232 142 R C -1.072 174.876 176.300 -0.586 0.000 1.117 142 R CA 1.374 57.334 56.100 -0.233 0.000 0.981 142 R CB -0.198 29.972 30.300 -0.218 0.000 0.870 142 R HN 0.542 nan 8.270 nan 0.000 0.451 143 F N -2.286 117.651 119.950 -0.022 0.000 2.650 143 F HA 0.436 5.635 4.527 1.119 0.000 0.320 143 F C -0.356 175.356 175.800 -0.146 0.000 1.091 143 F CA -1.269 56.572 58.000 -0.265 0.000 0.962 143 F CB 0.929 39.585 39.000 -0.573 0.000 1.363 143 F HN -0.157 nan 8.300 nan 0.000 0.482 144 F N -0.219 119.819 119.950 0.146 0.000 2.183 144 F HA -0.189 5.010 4.527 1.120 0.000 0.318 144 F C -0.154 175.733 175.800 0.146 0.000 0.914 144 F CA -0.166 57.891 58.000 0.095 0.000 0.912 144 F CB -0.191 38.853 39.000 0.073 0.000 4.135 144 F HN 0.571 nan 8.300 nan 0.000 0.137 145 E N 1.928 122.469 120.200 0.569 0.000 2.145 145 E HA 0.407 5.429 4.350 1.121 0.000 0.262 145 E C -0.747 176.095 176.600 0.404 0.000 0.883 145 E CA -0.960 55.687 56.400 0.412 0.000 0.748 145 E CB 0.765 30.724 29.700 0.431 0.000 1.140 145 E HN 0.390 nan 8.360 nan 0.000 0.417 146 M N 2.455 122.208 119.600 0.255 0.000 2.249 146 M HA 0.131 5.284 4.480 1.121 0.000 0.340 146 M C 1.356 177.783 176.300 0.211 0.000 1.166 146 M CA 1.391 56.828 55.300 0.229 0.000 1.115 146 M CB 0.031 32.729 32.600 0.164 0.000 1.606 146 M HN 0.971 nan 8.290 nan 0.000 0.448 147 G N 2.788 111.720 108.800 0.221 0.000 2.205 147 G HA2 -0.274 4.358 3.960 1.121 0.000 0.261 147 G HA3 -0.274 4.358 3.960 1.121 0.000 0.261 147 G C 0.197 175.144 174.900 0.079 0.000 0.980 147 G CA 0.435 45.613 45.100 0.130 0.000 0.632 147 G HN 0.689 nan 8.290 nan 0.000 0.533 148 N N 0.505 119.281 118.700 0.127 0.000 2.626 148 N HA 0.441 5.853 4.740 1.121 0.000 0.242 148 N C 0.824 176.182 175.510 -0.253 0.000 1.005 148 N CA -0.327 52.649 53.050 -0.124 0.000 0.905 148 N CB -0.136 38.334 38.487 -0.028 0.000 1.128 148 N HN 0.324 nan 8.380 nan 0.000 0.512 149 H N 0.617 119.627 119.070 -0.099 0.000 3.179 149 H HA -0.228 5.000 4.556 1.119 0.000 0.250 149 H C -0.892 174.212 175.328 -0.374 0.000 1.142 149 H CA 1.057 56.979 56.048 -0.210 0.000 1.165 149 H CB -1.849 27.751 29.762 -0.270 0.000 1.253 149 H HN 0.377 nan 8.280 nan 0.000 0.325 150 F N 0.306 120.345 119.950 0.147 0.000 2.565 150 F HA 0.427 5.621 4.527 1.112 0.000 0.313 150 F C 0.689 176.582 175.800 0.156 0.000 1.091 150 F CA -0.228 57.861 58.000 0.149 0.000 0.915 150 F CB 1.780 40.865 39.000 0.142 0.000 1.208 150 F HN 0.050 nan 8.300 nan 0.000 0.453 151 S N 1.390 117.329 115.700 0.399 0.000 2.738 151 S HA 0.330 5.473 4.470 1.121 0.000 0.284 151 S C 0.964 175.716 174.600 0.254 0.000 1.146 151 S CA -0.657 57.747 58.200 0.339 0.000 0.997 151 S CB 1.445 64.956 63.200 0.517 0.000 1.081 151 S HN 0.795 nan 8.310 nan 0.000 0.553 152 K N 0.166 120.661 120.400 0.157 0.000 2.362 152 K HA -0.007 4.986 4.320 1.121 0.000 0.200 152 K C 0.428 177.128 176.600 0.165 0.000 1.046 152 K CA 1.314 57.670 56.287 0.115 0.000 0.952 152 K CB -0.501 32.016 32.500 0.028 0.000 0.753 152 K HN 0.729 nan 8.250 nan 0.000 0.466 153 N N 0.653 119.503 118.700 0.250 0.000 2.251 153 N HA 0.127 5.540 4.740 1.121 0.000 0.217 153 N C -0.250 175.526 175.510 0.444 0.000 1.124 153 N CA -0.239 53.016 53.050 0.341 0.000 0.843 153 N CB 0.425 39.120 38.487 0.347 0.000 1.024 153 N HN 0.151 nan 8.380 nan 0.000 0.501 154 I N 1.213 121.975 120.570 0.320 0.000 2.906 154 I HA -0.144 4.699 4.170 1.121 0.000 0.302 154 I C -0.702 175.445 176.117 0.050 0.000 1.220 154 I CA 0.473 61.894 61.300 0.202 0.000 1.441 154 I CB 0.258 38.330 38.000 0.120 0.000 1.336 154 I HN 0.049 nan 8.210 nan 0.000 0.565 155 F N 7.930 127.664 119.950 -0.359 0.000 2.375 155 F HA 0.515 5.695 4.527 1.087 0.000 0.361 155 F C -0.961 174.403 175.800 -0.726 0.000 1.117 155 F CA -0.460 57.164 58.000 -0.626 0.000 1.037 155 F CB 1.064 39.291 39.000 -1.288 0.000 1.192 155 F HN 0.082 nan 8.300 nan 0.000 0.452 156 V N 6.843 126.226 119.914 -0.885 0.000 2.531 156 V HA 0.664 5.457 4.120 1.121 0.000 0.301 156 V C -0.591 174.973 176.094 -0.883 0.000 1.034 156 V CA -0.744 61.068 62.300 -0.814 0.000 0.865 156 V CB 1.722 33.032 31.823 -0.854 0.000 0.995 156 V HN 0.563 nan 8.190 nan 0.000 0.424 157 R N 2.947 122.942 120.500 -0.842 0.000 2.673 157 R HA 0.555 5.568 4.340 1.121 0.000 0.281 157 R C -1.767 174.187 176.300 -0.576 0.000 0.991 157 R CA -0.725 54.960 56.100 -0.692 0.000 0.896 157 R CB 2.289 32.043 30.300 -0.910 0.000 1.201 157 R HN 0.651 nan 8.270 nan 0.000 0.457 158 Y N 0.816 121.094 120.300 -0.036 0.000 2.352 158 Y HA 0.539 5.776 4.550 1.144 0.000 0.339 158 Y C 0.807 176.786 175.900 0.132 0.000 0.992 158 Y CA -0.473 57.666 58.100 0.066 0.000 1.100 158 Y CB 1.501 40.001 38.460 0.067 0.000 1.192 158 Y HN 0.749 nan 8.280 nan 0.000 0.458 159 C N -0.016 119.452 119.300 0.280 0.000 3.276 159 C HA 0.674 5.807 4.460 1.121 0.000 0.370 159 C C -1.394 173.703 174.990 0.179 0.000 1.624 159 C CA -1.563 57.603 59.018 0.245 0.000 1.179 159 C CB 1.480 29.410 27.740 0.317 0.000 1.909 159 C HN 0.796 nan 8.230 nan 0.000 0.434 160 K N 0.506 120.983 120.400 0.129 0.000 2.139 160 K HA 0.433 5.426 4.320 1.121 0.000 0.243 160 K C -2.049 174.570 176.600 0.032 0.000 0.983 160 K CA -1.351 54.984 56.287 0.079 0.000 0.890 160 K CB 1.274 33.809 32.500 0.059 0.000 1.090 160 K HN 0.328 nan 8.250 nan 0.000 0.445 161 P HA -0.220 nan 4.420 nan 0.000 0.217 161 P C 0.297 177.534 177.300 -0.106 0.000 1.151 161 P CA 1.569 64.607 63.100 -0.103 0.000 0.849 161 P CB 0.047 31.689 31.700 -0.096 0.000 0.787 162 D N -1.401 118.968 120.400 -0.051 0.000 2.349 162 D HA -0.079 5.234 4.640 1.121 0.000 0.224 162 D C 1.126 177.408 176.300 -0.029 0.000 1.029 162 D CA 0.537 54.509 54.000 -0.047 0.000 0.879 162 D CB -0.794 39.988 40.800 -0.030 0.000 0.906 162 D HN 0.256 nan 8.370 nan 0.000 0.528 163 E N -0.031 120.163 120.200 -0.009 0.000 2.489 163 E HA 0.016 5.038 4.350 1.121 0.000 0.204 163 E C 2.094 178.709 176.600 0.026 0.000 1.006 163 E CA 0.204 56.605 56.400 0.003 0.000 0.936 163 E CB 0.690 30.411 29.700 0.035 0.000 1.002 163 E HN 0.270 nan 8.360 nan 0.000 0.488 164 V N -0.150 119.797 119.914 0.055 0.000 2.469 164 V HA -0.242 4.550 4.120 1.121 0.000 0.251 164 V C 1.323 177.600 176.094 0.305 0.000 1.064 164 V CA 1.879 64.303 62.300 0.207 0.000 1.066 164 V CB -0.296 31.549 31.823 0.037 0.000 0.667 164 V HN 0.034 nan 8.190 nan 0.000 0.461 165 D N -0.287 120.199 120.400 0.144 0.000 2.378 165 D HA -0.043 5.269 4.640 1.121 0.000 0.227 165 D C 2.221 178.516 176.300 -0.009 0.000 1.012 165 D CA 0.521 54.575 54.000 0.090 0.000 0.905 165 D CB -0.127 40.685 40.800 0.020 0.000 0.895 165 D HN 0.514 nan 8.370 nan 0.000 0.532 166 Q N -0.432 119.303 119.800 -0.107 0.000 2.234 166 Q HA -0.149 4.863 4.340 1.121 0.000 0.206 166 Q C 0.917 176.741 176.000 -0.292 0.000 0.980 166 Q CA 0.976 56.608 55.803 -0.286 0.000 0.869 166 Q CB -0.112 28.285 28.738 -0.569 0.000 0.912 166 Q HN 0.541 nan 8.270 nan 0.000 0.436 167 Y N -0.888 119.544 120.300 0.220 0.000 2.485 167 Y HA 0.049 5.243 4.550 1.073 0.000 0.260 167 Y C 1.586 177.547 175.900 0.101 0.000 1.173 167 Y CA -0.403 57.847 58.100 0.251 0.000 1.252 167 Y CB -0.058 38.682 38.460 0.466 0.000 1.123 167 Y HN 0.001 nan 8.280 nan 0.000 0.524 168 L N 0.533 121.770 121.223 0.025 0.000 2.046 168 L HA -0.177 4.836 4.340 1.121 0.000 0.208 168 L C 1.659 178.476 176.870 -0.089 0.000 1.077 168 L CA 1.928 56.611 54.840 -0.262 0.000 0.747 168 L CB -0.453 41.407 42.059 -0.333 0.000 0.896 168 L HN 0.110 nan 8.230 nan 0.000 0.432 169 D N -1.256 119.135 120.400 -0.014 0.000 2.178 169 D HA -0.149 5.163 4.640 1.121 0.000 0.201 169 D C 1.984 178.314 176.300 0.050 0.000 0.980 169 D CA 1.728 55.734 54.000 0.010 0.000 0.842 169 D CB -0.074 40.742 40.800 0.027 0.000 0.948 169 D HN 0.386 nan 8.370 nan 0.000 0.472 170 T N 0.614 115.226 114.554 0.096 0.000 2.737 170 T HA -0.131 4.891 4.350 1.121 0.000 0.265 170 T C 1.688 176.446 174.700 0.098 0.000 1.038 170 T CA 0.459 62.634 62.100 0.126 0.000 1.144 170 T CB -0.436 68.468 68.868 0.060 0.000 0.866 170 T HN 0.085 nan 8.240 nan 0.000 0.434 171 F N 2.216 122.007 119.950 -0.265 0.000 2.120 171 F HA -0.112 5.184 4.527 1.281 0.000 0.300 171 F C 2.111 177.725 175.800 -0.310 0.000 1.095 171 F CA 1.341 58.957 58.000 -0.640 0.000 1.249 171 F CB -0.224 38.339 39.000 -0.729 0.000 0.995 171 F HN 0.009 nan 8.300 nan 0.000 0.480 172 K N -0.282 120.028 120.400 -0.150 0.000 2.147 172 K HA -0.173 4.819 4.320 1.121 0.000 0.205 172 K C 1.948 178.467 176.600 -0.136 0.000 1.049 172 K CA 1.408 57.574 56.287 -0.201 0.000 0.936 172 K CB -0.488 31.949 32.500 -0.106 0.000 0.722 172 K HN 0.300 nan 8.250 nan 0.000 0.446 173 L N 0.071 121.291 121.223 -0.005 0.000 2.056 173 L HA -0.169 4.843 4.340 1.121 0.000 0.207 173 L C 1.846 178.764 176.870 0.080 0.000 1.078 173 L CA 1.727 56.600 54.840 0.054 0.000 0.749 173 L CB -0.536 41.602 42.059 0.131 0.000 0.901 173 L HN 0.097 nan 8.230 nan 0.000 0.433 174 Y N -0.185 120.059 120.300 -0.093 0.000 2.128 174 Y HA -0.231 5.009 4.550 1.150 0.000 0.284 174 Y C 2.456 178.176 175.900 -0.301 0.000 1.154 174 Y CA 1.869 59.927 58.100 -0.070 0.000 1.149 174 Y CB -0.714 37.694 38.460 -0.087 0.000 0.976 174 Y HN 0.145 nan 8.280 nan 0.000 0.505 175 L N -1.209 119.757 121.223 -0.429 0.000 2.042 175 L HA -0.264 4.749 4.340 1.121 0.000 0.210 175 L C 2.312 179.067 176.870 -0.192 0.000 1.076 175 L CA 1.797 56.359 54.840 -0.463 0.000 0.749 175 L CB -1.005 40.707 42.059 -0.578 0.000 0.893 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 T N -0.534 113.928 114.554 -0.153 0.000 2.684 176 T HA -0.157 4.866 4.350 1.121 0.000 0.267 176 T C 1.924 176.613 174.700 -0.017 0.000 1.036 176 T CA 1.120 63.162 62.100 -0.098 0.000 1.148 176 T CB -0.054 68.771 68.868 -0.073 0.000 0.863 176 T HN 0.168 nan 8.240 nan 0.000 0.436 177 K N 0.478 120.906 120.400 0.048 0.000 2.097 177 K HA -0.001 4.991 4.320 1.121 0.000 0.205 177 K C 1.962 178.673 176.600 0.185 0.000 1.050 177 K CA 0.980 57.319 56.287 0.085 0.000 0.938 177 K CB -0.715 31.837 32.500 0.087 0.000 0.718 177 K HN 0.418 nan 8.250 nan 0.000 0.442 178 Y N 2.388 122.777 120.300 0.147 0.000 2.200 178 Y HA -0.173 5.053 4.550 1.128 0.000 0.290 178 Y C 2.442 178.495 175.900 0.255 0.000 1.137 178 Y CA 1.572 59.820 58.100 0.246 0.000 1.163 178 Y CB -0.124 38.445 38.460 0.182 0.000 0.988 178 Y HN 0.039 nan 8.280 nan 0.000 0.518 179 K N 0.332 120.859 120.400 0.211 0.000 2.097 179 K HA -0.209 4.783 4.320 1.121 0.000 0.206 179 K C 1.833 178.426 176.600 -0.012 0.000 1.049 179 K CA 1.900 58.238 56.287 0.085 0.000 0.933 179 K CB -0.163 32.204 32.500 -0.221 0.000 0.717 179 K HN 0.426 nan 8.250 nan 0.000 0.442 180 E N 0.389 120.573 120.200 -0.025 0.000 2.058 180 E HA -0.219 4.803 4.350 1.121 0.000 0.194 180 E C 2.110 178.666 176.600 -0.073 0.000 0.997 180 E CA 1.878 58.250 56.400 -0.046 0.000 0.801 180 E CB -0.128 29.551 29.700 -0.035 0.000 0.746 180 E HN 0.374 nan 8.360 nan 0.000 0.450 181 M N 0.283 119.838 119.600 -0.076 0.000 2.086 181 M HA -0.169 4.983 4.480 1.121 0.000 0.261 181 M C 2.257 178.431 176.300 -0.210 0.000 1.067 181 M CA 1.106 56.338 55.300 -0.113 0.000 1.116 181 M CB -0.174 32.374 32.600 -0.086 0.000 1.348 181 M HN 0.128 nan 8.290 nan 0.000 0.407 182 I N 0.466 120.857 120.570 -0.299 0.000 2.179 182 I HA -0.274 4.568 4.170 1.121 0.000 0.242 182 I C 1.777 177.666 176.117 -0.380 0.000 1.088 182 I CA 1.726 62.788 61.300 -0.397 0.000 1.357 182 I CB -1.364 36.412 38.000 -0.374 0.000 1.051 182 I HN 0.275 nan 8.210 nan 0.000 0.409 183 D N 0.761 121.023 120.400 -0.230 0.000 2.183 183 D HA -0.120 5.193 4.640 1.121 0.000 0.203 183 D C 1.808 178.003 176.300 -0.177 0.000 0.969 183 D CA 0.790 54.670 54.000 -0.200 0.000 0.842 183 D CB -0.304 40.452 40.800 -0.073 0.000 0.957 183 D HN 0.268 nan 8.370 nan 0.000 0.484 184 N N 0.332 118.944 118.700 -0.147 0.000 2.409 184 N HA -0.018 5.394 4.740 1.121 0.000 0.179 184 N C 1.190 176.625 175.510 -0.124 0.000 1.032 184 N CA 0.452 53.435 53.050 -0.111 0.000 0.898 184 N CB 0.067 38.505 38.487 -0.083 0.000 0.971 184 N HN 0.236 nan 8.380 nan 0.000 0.441 185 N N 0.605 119.201 118.700 -0.174 0.000 2.463 185 N HA 0.066 5.478 4.740 1.121 0.000 0.183 185 N C -0.450 174.945 175.510 -0.192 0.000 1.064 185 N CA 0.181 53.134 53.050 -0.161 0.000 0.879 185 N CB 0.658 39.050 38.487 -0.160 0.000 1.148 185 N HN 0.039 nan 8.380 nan 0.000 0.451 186 K N 1.338 121.544 120.400 -0.323 0.000 3.419 186 K HA -0.114 4.879 4.320 1.121 0.000 0.272 186 K C -2.565 173.939 176.600 -0.159 0.000 0.973 186 K CA 0.045 56.120 56.287 -0.355 0.000 0.749 186 K CB -1.081 31.321 32.500 -0.162 0.000 1.403 186 K HN 0.359 nan 8.250 nan 0.000 0.456 187 P HA -0.008 nan 4.420 nan 0.000 0.271 187 P C 0.584 177.865 177.300 -0.031 0.000 1.218 187 P CA 0.006 63.046 63.100 -0.101 0.000 0.780 187 P CB 1.281 32.901 31.700 -0.133 0.000 0.901 188 V N -1.152 118.747 119.914 -0.024 0.000 3.432 188 V HA 0.394 5.186 4.120 1.121 0.000 0.298 188 V C 0.828 176.915 176.094 -0.012 0.000 1.464 188 V CA 0.391 62.689 62.300 -0.003 0.000 1.046 188 V CB -0.141 31.683 31.823 0.001 0.000 0.887 188 V HN 0.560 nan 8.190 nan 0.000 0.441 189 G N 0.820 109.604 108.800 -0.026 0.000 2.544 189 G HA2 0.460 5.092 3.960 1.121 0.000 0.242 189 G HA3 0.460 5.092 3.960 1.121 0.000 0.242 189 G C 0.067 174.954 174.900 -0.020 0.000 1.247 189 G CA -0.103 44.978 45.100 -0.031 0.000 0.840 189 G HN 0.574 nan 8.290 nan 0.000 0.578 190 E N 0.181 120.365 120.200 -0.027 0.000 3.157 190 E HA 0.029 5.051 4.350 1.121 0.000 0.203 190 E C -0.788 175.776 176.600 -0.059 0.000 0.982 190 E CA -0.369 56.016 56.400 -0.024 0.000 1.217 190 E CB 0.816 30.510 29.700 -0.010 0.000 1.123 190 E HN 0.434 nan 8.360 nan 0.000 0.457 191 D N 1.843 122.193 120.400 -0.083 0.000 2.470 191 D HA -0.024 5.289 4.640 1.121 0.000 0.226 191 D C 1.379 177.568 176.300 -0.185 0.000 1.196 191 D CA 0.054 53.983 54.000 -0.118 0.000 0.979 191 D CB 0.747 41.475 40.800 -0.119 0.000 1.059 191 D HN 0.134 nan 8.370 nan 0.000 0.515 192 T N -0.558 113.857 114.554 -0.231 0.000 2.977 192 T HA -0.218 4.804 4.350 1.121 0.000 0.271 192 T C 1.786 176.307 174.700 -0.299 0.000 1.105 192 T CA 1.539 63.369 62.100 -0.450 0.000 1.116 192 T CB -0.571 67.915 68.868 -0.638 0.000 0.878 192 T HN 0.374 nan 8.240 nan 0.000 0.509 193 T N -0.189 114.260 114.554 -0.175 0.000 3.007 193 T HA 0.007 5.030 4.350 1.121 0.000 0.270 193 T C 1.870 176.484 174.700 -0.143 0.000 1.107 193 T CA 0.673 62.713 62.100 -0.101 0.000 1.118 193 T CB -0.939 67.891 68.868 -0.063 0.000 0.889 193 T HN 0.264 nan 8.240 nan 0.000 0.506 194 V N 0.449 120.193 119.914 -0.283 0.000 2.453 194 V HA -0.159 4.634 4.120 1.121 0.000 0.252 194 V C 1.860 177.684 176.094 -0.450 0.000 1.068 194 V CA 1.588 63.621 62.300 -0.445 0.000 1.070 194 V CB -0.885 30.508 31.823 -0.717 0.000 0.664 194 V HN 0.623 nan 8.190 nan 0.000 0.461 195 Y N -1.146 119.163 120.300 0.015 0.000 2.468 195 Y HA 0.192 5.416 4.550 1.124 0.000 0.268 195 Y C 2.345 178.383 175.900 0.230 0.000 1.177 195 Y CA 0.462 58.680 58.100 0.197 0.000 1.265 195 Y CB -0.153 38.554 38.460 0.412 0.000 1.103 195 Y HN 0.159 nan 8.280 nan 0.000 0.522 196 S N 0.320 116.137 115.700 0.194 0.000 2.355 196 S HA -0.180 4.963 4.470 1.121 0.000 0.222 196 S C 1.707 176.394 174.600 0.146 0.000 1.031 196 S CA 1.926 60.227 58.200 0.169 0.000 0.993 196 S CB -0.161 63.097 63.200 0.096 0.000 0.859 196 S HN 0.398 nan 8.310 nan 0.000 0.453 197 D N 0.480 120.960 120.400 0.134 0.000 2.104 197 D HA -0.076 5.236 4.640 1.121 0.000 0.194 197 D C 1.554 177.893 176.300 0.065 0.000 0.994 197 D CA 1.056 55.137 54.000 0.135 0.000 0.830 197 D CB -0.601 40.310 40.800 0.186 0.000 0.959 197 D HN 0.479 nan 8.370 nan 0.000 0.452 198 F N 1.876 121.724 119.950 -0.170 0.000 2.069 198 F HA -0.197 5.000 4.527 1.115 0.000 0.298 198 F C 1.774 177.475 175.800 -0.166 0.000 1.113 198 F CA 1.482 59.207 58.000 -0.458 0.000 1.214 198 F CB -0.305 38.559 39.000 -0.226 0.000 0.978 198 F HN -0.189 nan 8.300 nan 0.000 0.474 199 D N -0.579 119.754 120.400 -0.112 0.000 2.178 199 D HA -0.118 5.194 4.640 1.121 0.000 0.202 199 D C 2.317 178.481 176.300 -0.226 0.000 0.974 199 D CA 1.735 55.617 54.000 -0.197 0.000 0.841 199 D CB -0.498 40.385 40.800 0.138 0.000 0.953 199 D HN 0.299 nan 8.370 nan 0.000 0.478 200 T N -0.296 114.213 114.554 -0.075 0.000 2.708 200 T HA -0.191 4.832 4.350 1.121 0.000 0.266 200 T C 1.776 176.445 174.700 -0.052 0.000 1.037 200 T CA 0.966 63.044 62.100 -0.037 0.000 1.146 200 T CB -0.537 68.356 68.868 0.043 0.000 0.865 200 T HN 0.258 nan 8.240 nan 0.000 0.435 201 Y N 1.540 121.731 120.300 -0.181 0.000 2.165 201 Y HA -0.177 5.043 4.550 1.118 0.000 0.286 201 Y C 2.233 177.997 175.900 -0.225 0.000 1.155 201 Y CA 1.326 59.357 58.100 -0.115 0.000 1.164 201 Y CB -0.284 38.168 38.460 -0.012 0.000 0.978 201 Y HN 0.029 nan 8.280 nan 0.000 0.513 202 M N -0.411 118.936 119.600 -0.421 0.000 2.296 202 M HA -0.152 5.000 4.480 1.121 0.000 0.265 202 M C 1.913 177.737 176.300 -0.795 0.000 1.064 202 M CA 1.630 56.458 55.300 -0.786 0.000 1.109 202 M CB -1.348 30.221 32.600 -1.717 0.000 1.396 202 M HN 0.276 nan 8.290 nan 0.000 0.430 203 T N 0.223 114.406 114.554 -0.617 0.000 2.770 203 T HA -0.094 4.929 4.350 1.121 0.000 0.263 203 T C 1.768 176.377 174.700 -0.151 0.000 1.039 203 T CA 1.202 63.143 62.100 -0.264 0.000 1.142 203 T CB -0.064 68.740 68.868 -0.106 0.000 0.868 203 T HN 0.442 nan 8.240 nan 0.000 0.435 204 E N 0.704 120.811 120.200 -0.155 0.000 2.077 204 E HA -0.019 5.004 4.350 1.121 0.000 0.193 204 E C 1.091 177.594 176.600 -0.162 0.000 0.989 204 E CA 0.690 57.022 56.400 -0.114 0.000 0.800 204 E CB -0.010 29.638 29.700 -0.086 0.000 0.746 204 E HN 0.232 nan 8.360 nan 0.000 0.452 205 L N 1.429 122.491 121.223 -0.269 0.000 2.715 205 L HA 0.178 5.191 4.340 1.121 0.000 0.238 205 L C 0.167 176.728 176.870 -0.515 0.000 1.212 205 L CA 0.304 54.905 54.840 -0.398 0.000 1.017 205 L CB -0.982 40.716 42.059 -0.602 0.000 1.269 205 L HN 0.046 nan 8.230 nan 0.000 0.452 206 N N 0.886 119.407 118.700 -0.299 0.000 2.352 206 N HA 0.313 5.726 4.740 1.121 0.000 0.291 206 N C -1.829 173.533 175.510 -0.248 0.000 1.040 206 N CA -1.167 51.703 53.050 -0.300 0.000 0.864 206 N CB 2.698 41.165 38.487 -0.035 0.000 1.440 206 N HN -0.188 nan 8.380 nan 0.000 0.483 207 P HA -0.037 nan 4.420 nan 0.000 0.226 207 P C 1.334 178.607 177.300 -0.045 0.000 1.153 207 P CA 0.384 63.278 63.100 -0.344 0.000 0.777 207 P CB 0.672 31.966 31.700 -0.677 0.000 0.794 208 V N 1.277 121.211 119.914 0.033 0.000 2.282 208 V HA -0.276 4.516 4.120 1.121 0.000 0.249 208 V C 2.939 179.190 176.094 0.263 0.000 1.057 208 V CA 2.395 64.806 62.300 0.184 0.000 1.032 208 V CB -1.153 30.812 31.823 0.237 0.000 0.645 208 V HN 0.123 nan 8.190 nan 0.000 0.447 209 R N 0.646 121.266 120.500 0.200 0.000 2.083 209 R HA -0.136 4.877 4.340 1.121 0.000 0.237 209 R C 2.275 178.700 176.300 0.209 0.000 1.137 209 R CA 2.032 58.261 56.100 0.215 0.000 0.951 209 R CB -1.000 29.390 30.300 0.150 0.000 0.851 209 R HN 0.504 nan 8.270 nan 0.000 0.434 210 G N -0.982 107.917 108.800 0.165 0.000 2.408 210 G HA2 -0.309 4.323 3.960 1.121 0.000 0.217 210 G HA3 -0.309 4.323 3.960 1.121 0.000 0.217 210 G C 1.349 176.352 174.900 0.173 0.000 1.150 210 G CA 0.731 45.916 45.100 0.141 0.000 0.776 210 G HN 0.517 nan 8.290 nan 0.000 0.542 211 Y N 0.705 121.072 120.300 0.111 0.000 2.163 211 Y HA -0.090 5.140 4.550 1.133 0.000 0.288 211 Y C 2.778 178.785 175.900 0.179 0.000 1.136 211 Y CA 1.643 59.822 58.100 0.132 0.000 1.147 211 Y CB 0.021 38.577 38.460 0.160 0.000 0.987 211 Y HN 0.053 nan 8.280 nan 0.000 0.509 212 M N 0.815 120.704 119.600 0.482 0.000 2.159 212 M HA -0.196 4.957 4.480 1.121 0.000 0.263 212 M C 2.202 178.674 176.300 0.287 0.000 1.063 212 M CA 1.563 57.137 55.300 0.457 0.000 1.110 212 M CB -1.043 31.836 32.600 0.465 0.000 1.374 212 M HN 0.311 nan 8.290 nan 0.000 0.411 213 K N 0.605 121.120 120.400 0.192 0.000 2.057 213 K HA -0.199 4.793 4.320 1.121 0.000 0.207 213 K C 1.785 178.398 176.600 0.021 0.000 1.049 213 K CA 1.351 57.706 56.287 0.114 0.000 0.931 213 K CB -0.338 32.220 32.500 0.097 0.000 0.714 213 K HN 0.367 nan 8.250 nan 0.000 0.440 214 N N 1.083 119.758 118.700 -0.043 0.000 2.069 214 N HA -0.173 5.239 4.740 1.121 0.000 0.191 214 N C 1.374 176.755 175.510 -0.215 0.000 1.031 214 N CA 1.486 54.457 53.050 -0.131 0.000 0.852 214 N CB 0.067 38.447 38.487 -0.179 0.000 1.018 214 N HN 0.250 nan 8.380 nan 0.000 0.423 215 K N -1.109 119.099 120.400 -0.319 0.000 2.186 215 K HA -0.010 4.983 4.320 1.121 0.000 0.202 215 K C 0.881 177.048 176.600 -0.720 0.000 1.052 215 K CA 0.804 56.751 56.287 -0.567 0.000 0.965 215 K CB 0.140 32.184 32.500 -0.760 0.000 0.746 215 K HN 0.229 nan 8.250 nan 0.000 0.457 216 F N -0.067 119.841 119.950 -0.069 0.000 2.767 216 F HA 0.271 5.468 4.527 1.117 0.000 0.323 216 F C 0.672 176.396 175.800 -0.126 0.000 1.091 216 F CA -0.030 57.919 58.000 -0.084 0.000 1.192 216 F CB 1.391 40.380 39.000 -0.019 0.000 1.056 216 F HN 0.037 nan 8.300 nan 0.000 0.571 217 G N 1.181 110.004 108.800 0.038 0.000 2.675 217 G HA2 -0.189 4.444 3.960 1.121 0.000 0.686 217 G HA3 -0.189 4.444 3.960 1.121 0.000 0.686 217 G C 0.194 175.119 174.900 0.041 0.000 1.215 217 G CA -0.159 44.943 45.100 0.003 0.000 0.777 217 G HN 0.138 nan 8.290 nan 0.000 0.638 218 E N 0.418 120.635 120.200 0.028 0.000 2.038 218 E HA -0.022 5.000 4.350 1.121 0.000 0.195 218 E C 2.608 179.249 176.600 0.068 0.000 1.000 218 E CA 3.181 59.613 56.400 0.053 0.000 0.803 218 E CB -0.908 28.813 29.700 0.035 0.000 0.750 218 E HN 1.231 nan 8.360 nan 0.000 0.448 219 G N 0.381 109.201 108.800 0.034 0.000 2.418 219 G HA2 -0.277 4.355 3.960 1.121 0.000 0.217 219 G HA3 -0.277 4.355 3.960 1.121 0.000 0.217 219 G C 1.700 176.644 174.900 0.074 0.000 1.158 219 G CA 0.867 45.993 45.100 0.044 0.000 0.771 219 G HN 0.195 nan 8.290 nan 0.000 0.545 220 R N 0.288 120.779 120.500 -0.015 0.000 2.083 220 R HA -0.069 4.943 4.340 1.121 0.000 0.237 220 R C 2.902 179.385 176.300 0.305 0.000 1.137 220 R CA 1.430 57.489 56.100 -0.069 0.000 0.951 220 R CB -0.694 29.289 30.300 -0.529 0.000 0.851 220 R HN 0.412 nan 8.270 nan 0.000 0.434 221 S N 0.744 116.603 115.700 0.265 0.000 2.359 221 S HA -0.206 4.936 4.470 1.121 0.000 0.224 221 S C 1.960 176.774 174.600 0.357 0.000 1.035 221 S CA 1.388 59.801 58.200 0.355 0.000 1.018 221 S CB -0.115 63.244 63.200 0.265 0.000 0.876 221 S HN 0.313 nan 8.310 nan 0.000 0.448 222 E N 0.472 120.827 120.200 0.257 0.000 2.051 222 E HA -0.131 4.891 4.350 1.121 0.000 0.192 222 E C 2.176 178.928 176.600 0.253 0.000 0.991 222 E CA 1.193 57.722 56.400 0.215 0.000 0.799 222 E CB -0.389 29.404 29.700 0.156 0.000 0.748 222 E HN 0.594 nan 8.360 nan 0.000 0.449 223 A N 0.698 123.722 122.820 0.339 0.000 1.898 223 A HA -0.164 4.829 4.320 1.121 0.000 0.216 223 A C 2.004 179.876 177.584 0.480 0.000 1.181 223 A CA 1.190 53.489 52.037 0.437 0.000 0.620 223 A CB -0.874 18.461 19.000 0.557 0.000 0.819 223 A HN 0.431 nan 8.150 nan 0.000 0.442 224 F N 1.035 121.233 119.950 0.415 0.000 2.069 224 F HA -0.196 4.999 4.527 1.114 0.000 0.298 224 F C 2.248 178.031 175.800 -0.028 0.000 1.113 224 F CA 2.129 60.215 58.000 0.143 0.000 1.214 224 F CB -0.546 38.588 39.000 0.224 0.000 0.978 224 F HN 0.035 nan 8.300 nan 0.000 0.474 225 V N 0.756 120.673 119.914 0.006 0.000 2.307 225 V HA -0.294 4.498 4.120 1.121 0.000 0.245 225 V C 2.115 178.135 176.094 -0.124 0.000 1.045 225 V CA 2.262 64.485 62.300 -0.129 0.000 1.024 225 V CB -0.777 31.113 31.823 0.111 0.000 0.651 225 V HN 0.376 nan 8.190 nan 0.000 0.449 226 N N -0.229 118.464 118.700 -0.012 0.000 2.395 226 N HA -0.049 5.363 4.740 1.121 0.000 0.175 226 N C 1.092 176.559 175.510 -0.071 0.000 1.029 226 N CA 1.010 54.058 53.050 -0.003 0.000 0.897 226 N CB 0.021 38.545 38.487 0.062 0.000 0.991 226 N HN 0.475 nan 8.380 nan 0.000 0.441 227 D N -1.283 119.067 120.400 -0.084 0.000 2.407 227 D HA 0.097 5.410 4.640 1.121 0.000 0.208 227 D C 0.821 176.857 176.300 -0.439 0.000 1.083 227 D CA -0.044 53.898 54.000 -0.097 0.000 0.844 227 D CB 0.434 41.360 40.800 0.210 0.000 0.967 227 D HN 0.150 nan 8.370 nan 0.000 0.506 228 F N 0.199 119.603 119.950 -0.910 0.000 2.463 228 F HA 0.244 5.440 4.527 1.115 0.000 0.271 228 F C 1.619 176.814 175.800 -1.007 0.000 0.888 228 F CA 0.096 57.340 58.000 -1.260 0.000 1.149 228 F CB -0.158 37.688 39.000 -1.924 0.000 1.071 228 F HN -0.274 nan 8.300 nan 0.000 0.802 229 L N -0.328 120.185 121.223 -1.183 0.000 2.017 229 L HA -0.100 4.912 4.340 1.121 0.000 0.208 229 L C 0.091 176.112 176.870 -1.416 0.000 1.073 229 L CA 1.375 55.297 54.840 -1.530 0.000 0.745 229 L CB -0.360 40.610 42.059 -1.814 0.000 0.894 229 L HN 0.100 nan 8.230 nan 0.000 0.432 230 F N -1.331 118.329 119.950 -0.484 0.000 2.564 230 F HA 0.166 5.363 4.527 1.116 0.000 0.329 230 F C 1.086 176.688 175.800 -0.330 0.000 1.458 230 F CA -0.723 57.063 58.000 -0.357 0.000 1.117 230 F CB 0.134 38.974 39.000 -0.266 0.000 1.383 230 F HN -0.137 nan 8.300 nan 0.000 0.571 231 S N -1.767 113.697 115.700 -0.393 0.000 2.575 231 S HA -0.003 5.140 4.470 1.121 0.000 0.215 231 S C 0.931 175.425 174.600 -0.177 0.000 0.966 231 S CA 0.287 58.294 58.200 -0.323 0.000 0.911 231 S CB -0.437 62.489 63.200 -0.456 0.000 0.780 231 S HN 0.362 nan 8.310 nan 0.000 0.514 232 Y N 2.370 122.623 120.300 -0.079 0.000 2.471 232 Y HA 0.421 5.643 4.550 1.121 0.000 0.286 232 Y C 1.165 177.087 175.900 0.036 0.000 1.188 232 Y CA -1.286 56.804 58.100 -0.016 0.000 1.286 232 Y CB -0.630 37.850 38.460 0.033 0.000 1.072 232 Y HN 0.232 nan 8.280 nan 0.000 0.517 233 K N 0.000 120.495 120.400 0.158 0.000 2.780 233 K HA 0.000 4.992 4.320 1.121 0.000 0.191 233 K CA 0.000 56.353 56.287 0.110 0.000 0.838 233 K CB 0.000 32.541 32.500 0.069 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543