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 3hhq_1_T DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.311 176.300 0.018 0.000 2.045 6 D CA 0.000 54.011 54.000 0.019 0.000 0.868 6 D CB 0.000 40.809 40.800 0.016 0.000 0.688 7 K N 0.287 120.697 120.400 0.017 0.000 3.481 7 K HA 0.665 4.986 4.320 0.001 0.000 0.166 7 K C -0.811 175.799 176.600 0.015 0.000 1.032 7 K CA 0.278 56.576 56.287 0.018 0.000 0.776 7 K CB 0.667 33.178 32.500 0.019 0.000 0.797 7 K HN 1.021 nan 8.250 nan 0.000 0.516 8 V N 1.217 121.137 119.914 0.009 0.000 2.540 8 V HA 0.621 4.742 4.120 0.001 0.000 0.302 8 V C -0.911 175.173 176.094 -0.016 0.000 1.035 8 V CA -1.022 61.278 62.300 -0.000 0.000 0.873 8 V CB 1.697 33.523 31.823 0.004 0.000 0.992 8 V HN 0.646 nan 8.190 nan 0.000 0.428 9 L N 6.417 127.607 121.223 -0.054 0.000 2.255 9 L HA 0.530 4.871 4.340 0.001 0.000 0.289 9 L C -0.058 176.774 176.870 -0.064 0.000 1.046 9 L CA 0.062 54.840 54.840 -0.103 0.000 0.816 9 L CB 0.720 42.613 42.059 -0.276 0.000 1.197 9 L HN 0.529 nan 8.230 nan 0.000 0.427 10 K N 6.252 126.650 120.400 -0.003 0.000 2.201 10 K HA 0.529 4.850 4.320 0.001 0.000 0.278 10 K C -0.909 175.723 176.600 0.054 0.000 1.027 10 K CA -0.405 55.893 56.287 0.019 0.000 0.909 10 K CB 1.256 33.775 32.500 0.031 0.000 1.062 10 K HN 0.489 nan 8.250 nan 0.000 0.465 11 I N 3.113 123.705 120.570 0.036 0.000 2.406 11 I HA 0.183 4.353 4.170 0.001 0.000 0.290 11 I C -0.256 175.892 176.117 0.052 0.000 0.999 11 I CA -0.488 60.855 61.300 0.071 0.000 1.124 11 I CB 1.612 39.630 38.000 0.029 0.000 1.289 11 I HN 0.663 nan 8.210 nan 0.000 0.441 12 Q N 6.774 126.608 119.800 0.058 0.000 2.307 12 Q HA 0.537 4.878 4.340 0.001 0.000 0.262 12 Q C -1.639 174.375 176.000 0.024 0.000 0.961 12 Q CA -0.669 55.147 55.803 0.021 0.000 0.882 12 Q CB 1.729 30.462 28.738 -0.008 0.000 1.264 12 Q HN 0.593 nan 8.270 nan 0.000 0.446 13 L N 5.019 126.251 121.223 0.015 0.000 2.257 13 L HA 0.400 4.741 4.340 0.001 0.000 0.290 13 L C 0.966 177.838 176.870 0.002 0.000 1.044 13 L CA -0.258 54.591 54.840 0.014 0.000 0.810 13 L CB 0.941 43.006 42.059 0.010 0.000 1.193 13 L HN 0.686 nan 8.230 nan 0.000 0.425 14 R N 1.122 121.624 120.500 0.002 0.000 2.300 14 R HA 0.102 4.442 4.340 0.001 0.000 0.199 14 R C 0.168 176.464 176.300 -0.006 0.000 0.920 14 R CA 0.199 56.294 56.100 -0.008 0.000 1.046 14 R CB 0.387 30.679 30.300 -0.013 0.000 0.984 14 R HN 0.777 nan 8.270 nan 0.000 0.493 15 S N -2.842 112.857 115.700 -0.002 0.000 2.615 15 S HA 0.370 4.840 4.470 0.001 0.000 0.268 15 S C 0.075 174.673 174.600 -0.004 0.000 1.146 15 S CA -0.461 57.737 58.200 -0.003 0.000 0.818 15 S CB 1.118 64.316 63.200 -0.002 0.000 1.111 15 S HN -0.049 nan 8.310 nan 0.000 0.465 16 A N 0.887 123.703 122.820 -0.007 0.000 2.216 16 A HA 0.201 4.522 4.320 0.001 0.000 0.214 16 A C 1.709 179.286 177.584 -0.012 0.000 1.160 16 A CA 1.444 53.474 52.037 -0.011 0.000 0.725 16 A CB -1.077 17.916 19.000 -0.012 0.000 0.784 16 A HN 0.941 nan 8.150 nan 0.000 0.472 17 S N -0.301 115.395 115.700 -0.006 0.000 2.558 17 S HA 0.391 4.862 4.470 0.001 0.000 0.217 17 S C 1.003 175.604 174.600 0.002 0.000 0.975 17 S CA 0.283 58.481 58.200 -0.003 0.000 0.912 17 S CB -0.137 63.066 63.200 0.004 0.000 0.776 17 S HN 0.721 nan 8.310 nan 0.000 0.526 18 A N 1.660 124.483 122.820 0.004 0.000 2.371 18 A HA 0.574 4.895 4.320 0.001 0.000 0.257 18 A C 0.162 177.739 177.584 -0.012 0.000 1.089 18 A CA -0.067 51.982 52.037 0.020 0.000 0.794 18 A CB 0.319 19.336 19.000 0.028 0.000 1.029 18 A HN 0.184 nan 8.150 nan 0.000 0.488 19 T N 1.604 116.153 114.554 -0.009 0.000 2.812 19 T HA 0.387 4.738 4.350 0.001 0.000 0.282 19 T C -0.185 174.507 174.700 -0.013 0.000 0.990 19 T CA -0.380 61.643 62.100 -0.127 0.000 0.960 19 T CB 1.191 69.771 68.868 -0.481 0.000 0.948 19 T HN 0.488 nan 8.240 nan 0.000 0.438 20 V N 6.432 126.332 119.914 -0.022 0.000 2.539 20 V HA 0.045 4.166 4.120 0.001 0.000 0.300 20 V C -1.812 174.363 176.094 0.134 0.000 1.019 20 V CA -0.905 61.419 62.300 0.039 0.000 1.160 20 V CB -0.346 31.484 31.823 0.012 0.000 0.901 20 V HN 0.726 nan 8.190 nan 0.000 0.481 21 P HA 0.101 nan 4.420 nan 0.000 0.264 21 P C -0.215 177.262 177.300 0.296 0.000 1.179 21 P CA 0.353 63.598 63.100 0.242 0.000 0.763 21 P CB 0.246 31.967 31.700 0.035 0.000 0.806 22 T N -0.226 114.549 114.554 0.368 0.000 2.886 22 T HA 0.420 4.771 4.350 0.001 0.000 0.292 22 T C -0.542 174.256 174.700 0.163 0.000 1.012 22 T CA -1.160 61.111 62.100 0.286 0.000 0.982 22 T CB 1.281 70.303 68.868 0.257 0.000 1.018 22 T HN 0.091 nan 8.240 nan 0.000 0.451 23 K N 1.535 121.964 120.400 0.047 0.000 2.297 23 K HA 0.403 4.724 4.320 0.001 0.000 0.286 23 K C 1.347 177.908 176.600 -0.066 0.000 1.053 23 K CA -0.292 55.900 56.287 -0.158 0.000 0.940 23 K CB 0.891 33.221 32.500 -0.284 0.000 1.019 23 K HN 0.913 nan 8.250 nan 0.000 0.475 24 G N 1.322 110.076 108.800 -0.077 0.000 2.623 24 G HA2 -0.092 3.869 3.960 0.001 0.000 0.214 24 G HA3 -0.092 3.869 3.960 0.001 0.000 0.214 24 G C 0.239 175.110 174.900 -0.048 0.000 1.138 24 G CA 0.402 45.477 45.100 -0.042 0.000 0.794 24 G HN 0.626 nan 8.290 nan 0.000 0.535 25 S N -2.694 112.961 115.700 -0.074 0.000 2.643 25 S HA 0.652 5.122 4.470 0.001 0.000 0.270 25 S C 0.908 175.460 174.600 -0.080 0.000 1.166 25 S CA 0.240 58.404 58.200 -0.061 0.000 0.815 25 S CB 1.170 64.340 63.200 -0.050 0.000 1.139 25 S HN 0.528 nan 8.310 nan 0.000 0.472 26 A N 1.134 123.919 122.820 -0.059 0.000 1.902 26 A HA 0.079 4.399 4.320 0.001 0.000 0.217 26 A C 1.933 179.471 177.584 -0.076 0.000 1.181 26 A CA 2.171 54.172 52.037 -0.060 0.000 0.623 26 A CB -1.493 17.484 19.000 -0.037 0.000 0.818 26 A HN 1.602 nan 8.150 nan 0.000 0.443 27 T N -2.556 111.957 114.554 -0.069 0.000 3.186 27 T HA 0.610 4.961 4.350 0.001 0.000 0.257 27 T C 0.534 175.182 174.700 -0.087 0.000 1.029 27 T CA 0.272 62.331 62.100 -0.069 0.000 0.916 27 T CB -0.404 68.435 68.868 -0.047 0.000 1.041 27 T HN 0.626 nan 8.240 nan 0.000 0.562 28 A N 0.941 123.692 122.820 -0.115 0.000 2.531 28 A HA 0.669 4.990 4.320 0.001 0.000 0.236 28 A C 1.923 179.416 177.584 -0.151 0.000 1.062 28 A CA 0.132 52.091 52.037 -0.131 0.000 0.760 28 A CB -0.254 18.651 19.000 -0.158 0.000 0.995 28 A HN 0.672 nan 8.150 nan 0.000 0.501 29 A N 2.560 125.310 122.820 -0.116 0.000 1.917 29 A HA 0.266 4.587 4.320 0.001 0.000 0.219 29 A C 1.342 178.839 177.584 -0.145 0.000 1.182 29 A CA 2.164 54.137 52.037 -0.106 0.000 0.633 29 A CB -0.649 18.308 19.000 -0.071 0.000 0.819 29 A HN 1.893 nan 8.150 nan 0.000 0.448 30 G N -3.753 104.935 108.800 -0.186 0.000 2.725 30 G HA2 0.539 4.500 3.960 0.001 0.000 0.288 30 G HA3 0.539 4.500 3.960 0.001 0.000 0.288 30 G C -1.434 173.288 174.900 -0.297 0.000 1.399 30 G CA -0.705 44.292 45.100 -0.172 0.000 0.859 30 G HN 0.077 nan 8.290 nan 0.000 0.479 31 Y N 0.615 120.858 120.300 -0.095 0.000 2.341 31 Y HA 0.288 4.839 4.550 0.001 0.000 0.337 31 Y C 0.326 176.168 175.900 -0.096 0.000 1.014 31 Y CA -0.758 57.293 58.100 -0.080 0.000 1.111 31 Y CB 1.403 39.805 38.460 -0.098 0.000 1.194 31 Y HN 0.293 nan 8.280 nan 0.000 0.462 32 D N 3.855 124.265 120.400 0.016 0.000 2.493 32 D HA 0.073 4.714 4.640 0.001 0.000 0.240 32 D C -0.244 175.931 176.300 -0.209 0.000 1.142 32 D CA 0.857 54.752 54.000 -0.174 0.000 0.872 32 D CB 0.910 41.497 40.800 -0.354 0.000 1.173 32 D HN 0.414 nan 8.370 nan 0.000 0.467 33 I N 2.815 123.244 120.570 -0.234 0.000 2.354 33 I HA 0.172 4.343 4.170 0.001 0.000 0.292 33 I C -0.455 175.523 176.117 -0.230 0.000 0.989 33 I CA -0.767 60.462 61.300 -0.118 0.000 1.188 33 I CB 0.721 38.732 38.000 0.018 0.000 1.342 33 I HN 0.171 nan 8.210 nan 0.000 0.457 34 Y N 4.313 124.652 120.300 0.064 0.000 2.360 34 Y HA 0.596 5.147 4.550 0.001 0.000 0.337 34 Y C 0.685 176.613 175.900 0.047 0.000 1.039 34 Y CA -0.926 57.205 58.100 0.052 0.000 1.109 34 Y CB 1.519 40.005 38.460 0.043 0.000 1.201 34 Y HN 0.613 nan 8.280 nan 0.000 0.458 35 A N 1.341 124.264 122.820 0.172 0.000 2.531 35 A HA 0.237 4.558 4.320 0.001 0.000 0.236 35 A C 0.931 178.578 177.584 0.105 0.000 1.062 35 A CA 0.385 52.488 52.037 0.110 0.000 0.760 35 A CB -0.050 18.991 19.000 0.068 0.000 0.995 35 A HN 0.921 nan 8.150 nan 0.000 0.501 36 S N 0.632 116.375 115.700 0.072 0.000 2.540 36 S HA 0.307 4.778 4.470 0.001 0.000 0.218 36 S C 0.293 174.910 174.600 0.028 0.000 0.977 36 S CA 0.128 58.358 58.200 0.050 0.000 0.918 36 S CB 0.031 63.258 63.200 0.044 0.000 0.806 36 S HN 0.820 nan 8.310 nan 0.000 0.496 37 Q N 0.725 120.539 119.800 0.024 0.000 2.386 37 Q HA 0.272 4.613 4.340 0.001 0.000 0.274 37 Q C -2.045 173.954 176.000 -0.001 0.000 1.011 37 Q CA -0.672 55.137 55.803 0.009 0.000 0.867 37 Q CB 1.500 30.242 28.738 0.007 0.000 1.409 37 Q HN 0.148 nan 8.270 nan 0.000 0.395 38 D N 2.560 122.952 120.400 -0.012 0.000 2.449 38 D HA 0.305 4.945 4.640 0.001 0.000 0.236 38 D C -0.324 175.956 176.300 -0.034 0.000 1.149 38 D CA 0.802 54.783 54.000 -0.031 0.000 0.878 38 D CB 0.663 41.443 40.800 -0.034 0.000 1.198 38 D HN 0.484 nan 8.370 nan 0.000 0.446 39 I N -0.193 120.345 120.570 -0.054 0.000 2.882 39 I HA 0.139 4.310 4.170 0.001 0.000 0.298 39 I C -1.272 174.798 176.117 -0.078 0.000 1.462 39 I CA -0.399 60.872 61.300 -0.048 0.000 1.000 39 I CB 2.230 40.212 38.000 -0.029 0.000 1.340 39 I HN 0.127 nan 8.210 nan 0.000 0.462 40 T N 6.517 121.038 114.554 -0.054 0.000 2.779 40 T HA 0.531 4.882 4.350 0.001 0.000 0.280 40 T C -0.327 174.369 174.700 -0.006 0.000 0.987 40 T CA -0.387 61.681 62.100 -0.053 0.000 0.966 40 T CB 1.036 69.881 68.868 -0.038 0.000 0.933 40 T HN 0.199 nan 8.240 nan 0.000 0.442 41 I N 5.634 126.225 120.570 0.036 0.000 2.301 41 I HA 0.298 4.469 4.170 0.001 0.000 0.292 41 I C -2.308 173.856 176.117 0.077 0.000 1.046 41 I CA -3.516 57.828 61.300 0.074 0.000 1.282 41 I CB 0.257 38.346 38.000 0.148 0.000 1.409 41 I HN 0.256 nan 8.210 nan 0.000 0.484 42 P HA 0.126 nan 4.420 nan 0.000 0.271 42 P C -0.045 177.291 177.300 0.061 0.000 1.216 42 P CA -0.332 62.798 63.100 0.050 0.000 0.776 42 P CB 0.609 32.332 31.700 0.039 0.000 0.881 43 A N 4.658 127.515 122.820 0.061 0.000 2.603 43 A HA 0.026 4.346 4.320 0.001 0.000 0.235 43 A C 1.072 178.693 177.584 0.061 0.000 1.035 43 A CA 0.422 52.495 52.037 0.061 0.000 0.755 43 A CB -0.898 18.134 19.000 0.053 0.000 0.954 43 A HN 0.688 nan 8.150 nan 0.000 0.511 44 M N -0.526 119.116 119.600 0.069 0.000 2.612 44 M HA -0.205 4.276 4.480 0.001 0.000 0.194 44 M C 0.577 176.936 176.300 0.098 0.000 0.530 44 M CA 1.493 56.847 55.300 0.090 0.000 0.548 44 M CB -2.595 30.050 32.600 0.075 0.000 2.013 44 M HN 1.313 nan 8.290 nan 0.000 0.711 45 G N -0.310 108.545 108.800 0.093 0.000 3.183 45 G HA2 0.791 4.752 3.960 0.001 0.000 0.247 45 G HA3 0.791 4.752 3.960 0.001 0.000 0.247 45 G C -0.747 174.229 174.900 0.127 0.000 1.211 45 G CA 0.178 45.341 45.100 0.106 0.000 0.835 45 G HN 0.494 nan 8.290 nan 0.000 0.604 46 Q N -1.722 118.127 119.800 0.082 0.000 2.534 46 Q HA 0.688 5.029 4.340 0.001 0.000 0.290 46 Q C -0.876 175.101 176.000 -0.039 0.000 0.991 46 Q CA -0.963 54.838 55.803 -0.003 0.000 0.783 46 Q CB 1.938 30.650 28.738 -0.043 0.000 1.470 46 Q HN 1.219 nan 8.270 nan 0.000 0.406 47 G N 0.814 109.559 108.800 -0.092 0.000 2.695 47 G HA2 0.633 4.593 3.960 0.001 0.000 0.290 47 G HA3 0.633 4.593 3.960 0.001 0.000 0.290 47 G C -1.477 173.366 174.900 -0.094 0.000 1.410 47 G CA -0.977 44.085 45.100 -0.063 0.000 0.844 47 G HN 0.473 nan 8.290 nan 0.000 0.478 48 M N 1.259 120.823 119.600 -0.060 0.000 2.243 48 M HA 0.379 4.860 4.480 0.001 0.000 0.324 48 M C -0.726 175.560 176.300 -0.024 0.000 1.031 48 M CA -0.761 54.506 55.300 -0.054 0.000 0.949 48 M CB 2.113 34.686 32.600 -0.045 0.000 1.615 48 M HN 0.205 nan 8.290 nan 0.000 0.430 49 V N 2.513 122.419 119.914 -0.013 0.000 2.407 49 V HA 0.316 4.437 4.120 0.001 0.000 0.278 49 V C 0.361 176.467 176.094 0.020 0.000 1.037 49 V CA -0.602 61.703 62.300 0.009 0.000 0.900 49 V CB 1.289 33.127 31.823 0.025 0.000 0.983 49 V HN 0.860 nan 8.190 nan 0.000 0.459 50 S N 3.017 118.730 115.700 0.022 0.000 2.580 50 S HA 0.331 4.801 4.470 0.001 0.000 0.274 50 S C 1.169 175.800 174.600 0.051 0.000 1.329 50 S CA 0.126 58.344 58.200 0.030 0.000 1.036 50 S CB 1.322 64.535 63.200 0.021 0.000 0.919 50 S HN 1.039 nan 8.310 nan 0.000 0.515 51 T N -2.393 112.198 114.554 0.061 0.000 2.966 51 T HA 0.204 4.554 4.350 0.001 0.000 0.254 51 T C -0.116 174.629 174.700 0.076 0.000 0.961 51 T CA -0.028 62.126 62.100 0.090 0.000 0.915 51 T CB -0.103 68.839 68.868 0.124 0.000 1.186 51 T HN 0.480 nan 8.240 nan 0.000 0.505 52 D N 1.598 122.028 120.400 0.050 0.000 2.772 52 D HA -0.121 4.520 4.640 0.001 0.000 0.233 52 D C -0.069 176.254 176.300 0.038 0.000 1.143 52 D CA 1.145 55.164 54.000 0.032 0.000 0.700 52 D CB -1.593 39.221 40.800 0.024 0.000 1.076 52 D HN 0.899 nan 8.370 nan 0.000 0.430 53 I N -3.902 116.700 120.570 0.052 0.000 2.828 53 I HA 0.694 4.864 4.170 0.001 0.000 0.302 53 I C -0.416 175.704 176.117 0.004 0.000 1.101 53 I CA -0.641 60.700 61.300 0.067 0.000 1.031 53 I CB 2.609 40.705 38.000 0.159 0.000 1.231 53 I HN -0.191 nan 8.210 nan 0.000 0.427 54 S N 3.464 119.148 115.700 -0.027 0.000 2.599 54 S HA 0.871 5.342 4.470 0.001 0.000 0.294 54 S C -0.977 173.597 174.600 -0.044 0.000 1.094 54 S CA -0.580 57.514 58.200 -0.176 0.000 0.931 54 S CB 1.755 64.846 63.200 -0.181 0.000 1.093 54 S HN 0.681 nan 8.310 nan 0.000 0.488 55 F N -1.419 118.536 119.950 0.008 0.000 2.645 55 F HA 0.730 5.258 4.527 0.001 0.000 0.310 55 F C -0.770 175.038 175.800 0.012 0.000 1.102 55 F CA -0.915 57.082 58.000 -0.005 0.000 0.952 55 F CB 1.237 40.224 39.000 -0.022 0.000 1.326 55 F HN 0.314 nan 8.300 nan 0.000 0.456 56 T N 2.935 117.648 114.554 0.264 0.000 2.821 56 T HA 0.511 4.862 4.350 0.001 0.000 0.307 56 T C -0.019 174.789 174.700 0.180 0.000 1.034 56 T CA -0.697 61.519 62.100 0.192 0.000 0.953 56 T CB 0.856 69.778 68.868 0.091 0.000 0.968 56 T HN 0.778 nan 8.240 nan 0.000 0.462 57 V N 2.586 122.630 119.914 0.215 0.000 3.185 57 V HA 0.479 4.599 4.120 0.001 0.000 0.305 57 V C -2.461 173.673 176.094 0.067 0.000 1.090 57 V CA -2.092 60.271 62.300 0.106 0.000 1.107 57 V CB -0.272 31.625 31.823 0.124 0.000 1.061 57 V HN 0.467 nan 8.190 nan 0.000 0.480 58 P HA 0.238 nan 4.420 nan 0.000 0.272 58 P C -0.333 176.995 177.300 0.046 0.000 1.240 58 P CA -0.414 62.705 63.100 0.033 0.000 0.791 58 P CB 0.298 32.010 31.700 0.020 0.000 0.978 59 V N 1.173 121.112 119.914 0.041 0.000 2.644 59 V HA 0.183 4.304 4.120 0.001 0.000 0.305 59 V C 1.716 177.837 176.094 0.045 0.000 1.053 59 V CA 1.960 64.287 62.300 0.043 0.000 1.186 59 V CB -0.912 30.931 31.823 0.034 0.000 0.895 59 V HN 1.053 nan 8.190 nan 0.000 0.490 60 G N 3.251 112.084 108.800 0.055 0.000 2.141 60 G HA2 -0.193 3.768 3.960 0.001 0.000 0.242 60 G HA3 -0.193 3.768 3.960 0.001 0.000 0.242 60 G C 0.215 175.159 174.900 0.074 0.000 0.982 60 G CA 0.506 45.641 45.100 0.058 0.000 0.662 60 G HN 1.377 nan 8.290 nan 0.000 0.527 61 T N -2.195 112.412 114.554 0.088 0.000 2.864 61 T HA 0.821 5.172 4.350 0.001 0.000 0.289 61 T C -0.494 174.324 174.700 0.196 0.000 1.082 61 T CA -0.223 61.934 62.100 0.094 0.000 1.009 61 T CB 2.692 71.570 68.868 0.017 0.000 1.234 61 T HN 1.620 nan 8.240 nan 0.000 0.526 62 Y N -1.480 118.856 120.300 0.060 0.000 2.609 62 Y HA 0.810 5.361 4.550 0.001 0.000 0.342 62 Y C -0.317 175.639 175.900 0.093 0.000 1.058 62 Y CA -1.507 56.642 58.100 0.081 0.000 1.055 62 Y CB 0.998 39.496 38.460 0.064 0.000 1.292 62 Y HN 0.977 nan 8.280 nan 0.000 0.476 63 G N 2.330 111.217 108.800 0.144 0.000 2.329 63 G HA2 0.452 4.413 3.960 0.001 0.000 0.309 63 G HA3 0.452 4.413 3.960 0.001 0.000 0.309 63 G C -1.233 173.683 174.900 0.027 0.000 1.110 63 G CA -1.050 44.068 45.100 0.030 0.000 0.923 63 G HN 0.791 nan 8.290 nan 0.000 0.430 64 R N 3.084 123.459 120.500 -0.209 0.000 2.202 64 R HA 0.335 4.675 4.340 0.001 0.000 0.334 64 R C -0.265 176.067 176.300 0.054 0.000 1.036 64 R CA -0.670 55.437 56.100 0.012 0.000 0.878 64 R CB 0.514 30.780 30.300 -0.055 0.000 1.067 64 R HN 0.440 nan 8.270 nan 0.000 0.457 65 I N 4.563 125.204 120.570 0.119 0.000 2.347 65 I HA 0.191 4.362 4.170 0.001 0.000 0.294 65 I C 0.277 176.435 176.117 0.069 0.000 1.090 65 I CA 0.279 61.635 61.300 0.093 0.000 1.314 65 I CB 1.208 39.274 38.000 0.111 0.000 1.423 65 I HN 0.608 nan 8.210 nan 0.000 0.503 66 A N 8.331 131.175 122.820 0.041 0.000 2.350 66 A HA 0.903 5.224 4.320 0.001 0.000 0.318 66 A C -2.675 174.918 177.584 0.016 0.000 1.132 66 A CA -1.883 50.173 52.037 0.032 0.000 0.811 66 A CB 0.851 19.860 19.000 0.015 0.000 1.313 66 A HN 0.351 nan 8.150 nan 0.000 0.454 67 P HA 0.210 nan 4.420 nan 0.000 0.275 67 P C -0.681 176.608 177.300 -0.019 0.000 1.227 67 P CA -0.296 62.804 63.100 -0.001 0.000 0.781 67 P CB 0.416 32.120 31.700 0.007 0.000 0.906 68 R N 1.998 122.479 120.500 -0.032 0.000 2.421 68 R HA 0.091 4.432 4.340 0.001 0.000 0.305 68 R C 1.223 177.497 176.300 -0.043 0.000 1.039 68 R CA 0.271 56.346 56.100 -0.041 0.000 1.003 68 R CB 0.042 30.314 30.300 -0.046 0.000 0.959 68 R HN 0.536 nan 8.270 nan 0.000 0.427 69 S N 2.445 118.123 115.700 -0.036 0.000 2.368 69 S HA -0.132 4.338 4.470 0.001 0.000 0.225 69 S C 1.896 176.473 174.600 -0.038 0.000 1.030 69 S CA 1.634 59.815 58.200 -0.032 0.000 0.999 69 S CB -0.038 63.147 63.200 -0.025 0.000 0.844 69 S HN 0.890 nan 8.310 nan 0.000 0.459 70 G N 1.406 110.184 108.800 -0.037 0.000 2.422 70 G HA2 -0.068 3.893 3.960 0.001 0.000 0.218 70 G HA3 -0.068 3.893 3.960 0.001 0.000 0.218 70 G C 1.273 176.134 174.900 -0.066 0.000 1.140 70 G CA 0.378 45.456 45.100 -0.036 0.000 0.775 70 G HN 0.433 nan 8.290 nan 0.000 0.545 71 L N 0.418 121.581 121.223 -0.100 0.000 2.156 71 L HA 0.033 4.374 4.340 0.001 0.000 0.208 71 L C 3.327 180.071 176.870 -0.212 0.000 1.095 71 L CA 0.791 55.502 54.840 -0.216 0.000 0.770 71 L CB -0.468 41.422 42.059 -0.282 0.000 0.914 71 L HN 0.300 nan 8.230 nan 0.000 0.439 72 A N 0.150 122.898 122.820 -0.121 0.000 1.858 72 A HA -0.135 4.186 4.320 0.001 0.000 0.216 72 A C 2.352 179.902 177.584 -0.056 0.000 1.190 72 A CA 1.705 53.697 52.037 -0.075 0.000 0.617 72 A CB -0.796 18.185 19.000 -0.033 0.000 0.827 72 A HN 0.155 nan 8.150 nan 0.000 0.443 73 V N -0.141 119.744 119.914 -0.047 0.000 2.358 73 V HA -0.224 3.897 4.120 0.001 0.000 0.246 73 V C 2.415 178.489 176.094 -0.033 0.000 1.047 73 V CA 2.423 64.705 62.300 -0.030 0.000 1.035 73 V CB -0.532 31.277 31.823 -0.023 0.000 0.658 73 V HN 0.545 nan 8.190 nan 0.000 0.452 74 K N -0.414 119.957 120.400 -0.050 0.000 2.284 74 K HA 0.118 4.438 4.320 0.001 0.000 0.198 74 K C 1.203 177.773 176.600 -0.050 0.000 1.048 74 K CA 0.623 56.889 56.287 -0.036 0.000 0.987 74 K CB 0.124 32.612 32.500 -0.020 0.000 0.800 74 K HN 0.432 nan 8.250 nan 0.000 0.486 75 N N -0.267 118.358 118.700 -0.125 0.000 2.159 75 N HA 0.045 4.786 4.740 0.001 0.000 0.217 75 N C 0.355 175.767 175.510 -0.163 0.000 1.223 75 N CA 0.545 53.487 53.050 -0.181 0.000 0.896 75 N CB 1.737 39.941 38.487 -0.471 0.000 1.064 75 N HN 0.211 nan 8.380 nan 0.000 0.518 76 G N 1.808 110.549 108.800 -0.098 0.000 2.283 76 G HA2 -0.248 3.712 3.960 0.001 0.000 0.280 76 G HA3 -0.248 3.712 3.960 0.001 0.000 0.280 76 G C -0.032 174.817 174.900 -0.085 0.000 1.029 76 G CA -0.017 45.062 45.100 -0.034 0.000 0.840 76 G HN 0.259 nan 8.290 nan 0.000 0.505 77 I N 0.177 120.645 120.570 -0.170 0.000 2.325 77 I HA 0.404 4.575 4.170 0.001 0.000 0.291 77 I C 0.393 176.465 176.117 -0.075 0.000 1.019 77 I CA -0.260 60.921 61.300 -0.198 0.000 1.302 77 I CB 1.428 39.195 38.000 -0.389 0.000 1.401 77 I HN 0.330 nan 8.210 nan 0.000 0.485 78 Q N 5.092 124.883 119.800 -0.015 0.000 2.340 78 Q HA 0.372 4.713 4.340 0.001 0.000 0.268 78 Q C -0.376 175.696 176.000 0.119 0.000 1.031 78 Q CA -0.629 55.237 55.803 0.106 0.000 0.804 78 Q CB 1.653 30.549 28.738 0.262 0.000 1.286 78 Q HN 0.776 nan 8.270 nan 0.000 0.448 79 T N 0.496 115.104 114.554 0.089 0.000 2.926 79 T HA 0.628 4.978 4.350 0.001 0.000 0.307 79 T C 0.524 175.325 174.700 0.168 0.000 1.059 79 T CA -0.082 62.058 62.100 0.066 0.000 1.122 79 T CB 0.959 69.858 68.868 0.052 0.000 0.972 79 T HN 0.645 nan 8.240 nan 0.000 0.545 80 G N -0.079 108.742 108.800 0.036 0.000 2.932 80 G HA2 0.732 4.693 3.960 0.001 0.000 0.283 80 G HA3 0.732 4.693 3.960 0.001 0.000 0.283 80 G C 0.382 175.324 174.900 0.070 0.000 1.336 80 G CA -0.399 44.803 45.100 0.169 0.000 1.056 80 G HN 1.443 nan 8.290 nan 0.000 0.522 81 A N -1.327 121.553 122.820 0.100 0.000 5.476 81 A HA 0.251 4.572 4.320 0.001 0.000 0.327 81 A C 2.208 179.826 177.584 0.056 0.000 1.778 81 A CA 3.634 55.698 52.037 0.046 0.000 0.721 81 A CB -1.306 17.687 19.000 -0.012 0.000 1.388 81 A HN 2.924 nan 8.150 nan 0.000 0.397 82 G N -4.711 104.114 108.800 0.043 0.000 2.231 82 G HA2 0.137 4.098 3.960 0.001 0.000 0.206 82 G HA3 0.137 4.098 3.960 0.001 0.000 0.206 82 G C 0.310 175.302 174.900 0.153 0.000 0.996 82 G CA 0.573 45.728 45.100 0.092 0.000 0.645 82 G HN 1.952 nan 8.290 nan 0.000 0.498 83 V N 2.568 122.542 119.914 0.101 0.000 2.338 83 V HA 0.471 4.592 4.120 0.001 0.000 0.255 83 V C 0.577 176.715 176.094 0.075 0.000 1.082 83 V CA -0.434 61.933 62.300 0.112 0.000 0.951 83 V CB 1.256 33.017 31.823 -0.103 0.000 1.102 83 V HN 0.280 nan 8.190 nan 0.000 0.489 84 V N 4.916 124.965 119.914 0.225 0.000 2.348 84 V HA 0.267 4.388 4.120 0.001 0.000 0.270 84 V C 0.369 176.598 176.094 0.226 0.000 1.037 84 V CA -0.750 61.633 62.300 0.140 0.000 0.872 84 V CB 0.890 32.860 31.823 0.244 0.000 1.002 84 V HN 0.736 nan 8.190 nan 0.000 0.464 85 D N 3.504 123.965 120.400 0.101 0.000 2.382 85 D HA 0.054 4.695 4.640 0.001 0.000 0.240 85 D C 1.162 177.578 176.300 0.192 0.000 1.146 85 D CA -0.165 53.918 54.000 0.138 0.000 0.897 85 D CB 1.393 42.238 40.800 0.075 0.000 1.197 85 D HN 0.442 nan 8.370 nan 0.000 0.432 86 R N 1.047 121.651 120.500 0.173 0.000 2.120 86 R HA -0.153 4.188 4.340 0.001 0.000 0.234 86 R C 0.842 177.216 176.300 0.124 0.000 1.123 86 R CA 1.383 57.577 56.100 0.157 0.000 0.975 86 R CB 0.145 30.521 30.300 0.127 0.000 0.866 86 R HN 0.441 nan 8.270 nan 0.000 0.446 87 D N -1.260 119.206 120.400 0.110 0.000 2.328 87 D HA -0.131 4.510 4.640 0.001 0.000 0.221 87 D C -0.248 176.108 176.300 0.093 0.000 1.072 87 D CA -0.328 53.720 54.000 0.080 0.000 0.850 87 D CB -0.500 40.335 40.800 0.058 0.000 0.922 87 D HN 0.171 nan 8.370 nan 0.000 0.516 88 Y N 2.173 122.462 120.300 -0.019 0.000 2.436 88 Y HA 0.283 4.833 4.550 0.001 0.000 0.336 88 Y C 1.147 176.991 175.900 -0.092 0.000 1.049 88 Y CA 0.073 58.139 58.100 -0.056 0.000 1.294 88 Y CB 1.065 39.479 38.460 -0.078 0.000 1.179 88 Y HN -0.034 nan 8.280 nan 0.000 0.520 89 T N 1.533 115.695 114.554 -0.654 0.000 3.044 89 T HA 0.365 4.715 4.350 0.001 0.000 0.260 89 T C 0.868 175.123 174.700 -0.743 0.000 1.019 89 T CA 0.080 61.849 62.100 -0.553 0.000 0.921 89 T CB -0.237 68.465 68.868 -0.277 0.000 1.053 89 T HN 0.738 nan 8.240 nan 0.000 0.533 90 G N 0.803 108.767 108.800 -1.394 0.000 2.653 90 G HA2 0.357 4.317 3.960 0.001 0.000 0.265 90 G HA3 0.357 4.317 3.960 0.001 0.000 0.265 90 G C -0.473 174.187 174.900 -0.401 0.000 1.237 90 G CA -0.693 43.975 45.100 -0.720 0.000 0.946 90 G HN 0.471 nan 8.290 nan 0.000 0.522 91 E N -1.024 119.105 120.200 -0.120 0.000 2.384 91 E HA 0.148 4.499 4.350 0.001 0.000 0.266 91 E C -0.394 176.250 176.600 0.074 0.000 1.012 91 E CA -0.347 56.033 56.400 -0.033 0.000 0.901 91 E CB 0.723 30.419 29.700 -0.006 0.000 0.967 91 E HN 0.033 nan 8.360 nan 0.000 0.435 92 V N 6.224 126.152 119.914 0.022 0.000 2.389 92 V HA 0.140 4.261 4.120 0.001 0.000 0.264 92 V C 0.254 176.386 176.094 0.062 0.000 1.049 92 V CA -0.018 62.309 62.300 0.045 0.000 0.932 92 V CB 0.688 32.457 31.823 -0.090 0.000 1.011 92 V HN 0.573 nan 8.190 nan 0.000 0.475 93 K N 3.578 124.006 120.400 0.047 0.000 2.156 93 K HA 0.671 4.992 4.320 0.001 0.000 0.254 93 K C -1.017 175.593 176.600 0.017 0.000 0.950 93 K CA -0.801 55.504 56.287 0.030 0.000 0.849 93 K CB 2.445 34.953 32.500 0.013 0.000 1.100 93 K HN 0.386 nan 8.250 nan 0.000 0.434 94 V N 3.123 123.045 119.914 0.013 0.000 2.350 94 V HA 0.136 4.257 4.120 0.001 0.000 0.276 94 V C -0.104 175.957 176.094 -0.054 0.000 1.028 94 V CA -0.878 61.422 62.300 -0.000 0.000 0.860 94 V CB 1.360 33.197 31.823 0.023 0.000 0.990 94 V HN 0.458 nan 8.190 nan 0.000 0.453 95 V N 7.303 127.157 119.914 -0.101 0.000 2.530 95 V HA 0.376 4.497 4.120 0.001 0.000 0.282 95 V C 0.020 175.941 176.094 -0.289 0.000 1.048 95 V CA -0.145 62.022 62.300 -0.222 0.000 0.997 95 V CB 1.214 32.873 31.823 -0.274 0.000 0.987 95 V HN 0.609 nan 8.190 nan 0.000 0.477 96 L N 5.612 126.633 121.223 -0.337 0.000 2.381 96 L HA 0.593 4.934 4.340 0.001 0.000 0.274 96 L C -0.906 175.724 176.870 -0.401 0.000 0.988 96 L CA -0.284 54.391 54.840 -0.275 0.000 0.824 96 L CB 1.842 43.853 42.059 -0.079 0.000 1.263 96 L HN 0.454 nan 8.230 nan 0.000 0.410 97 F N 1.610 121.493 119.950 -0.111 0.000 2.422 97 F HA 0.387 4.915 4.527 0.001 0.000 0.333 97 F C 0.497 176.056 175.800 -0.402 0.000 1.095 97 F CA -0.540 57.321 58.000 -0.232 0.000 1.038 97 F CB 1.338 40.175 39.000 -0.273 0.000 1.156 97 F HN 0.405 nan 8.300 nan 0.000 0.483 98 N N 1.456 120.060 118.700 -0.161 0.000 2.443 98 N HA 0.230 4.970 4.740 0.001 0.000 0.269 98 N C -0.615 174.784 175.510 -0.184 0.000 0.985 98 N CA -0.538 52.411 53.050 -0.168 0.000 0.921 98 N CB 0.486 38.968 38.487 -0.008 0.000 1.195 98 N HN 0.610 nan 8.380 nan 0.000 0.492 99 H N -0.213 118.887 119.070 0.050 0.000 2.594 99 H HA 0.190 4.747 4.556 0.001 0.000 0.279 99 H C 0.622 175.959 175.328 0.016 0.000 1.042 99 H CA -0.321 55.742 56.048 0.026 0.000 1.177 99 H CB 0.589 30.353 29.762 0.004 0.000 1.524 99 H HN 0.554 nan 8.280 nan 0.000 0.537 100 S N 0.051 115.800 115.700 0.083 0.000 2.681 100 S HA 0.063 4.534 4.470 0.001 0.000 0.270 100 S C 1.083 175.719 174.600 0.059 0.000 1.209 100 S CA -0.770 57.466 58.200 0.060 0.000 0.988 100 S CB 1.398 64.620 63.200 0.036 0.000 1.006 100 S HN 0.211 nan 8.310 nan 0.000 0.558 101 Q N -0.067 119.762 119.800 0.049 0.000 2.360 101 Q HA 0.239 4.579 4.340 0.001 0.000 0.202 101 Q C -0.254 175.773 176.000 0.047 0.000 0.915 101 Q CA 0.340 56.170 55.803 0.045 0.000 0.943 101 Q CB 0.046 28.806 28.738 0.036 0.000 1.064 101 Q HN 0.565 nan 8.270 nan 0.000 0.511 102 R N 0.980 121.514 120.500 0.056 0.000 2.494 102 R HA 0.249 4.590 4.340 0.001 0.000 0.305 102 R C -0.770 175.583 176.300 0.088 0.000 0.959 102 R CA -0.700 55.439 56.100 0.065 0.000 0.864 102 R CB 1.216 31.559 30.300 0.072 0.000 1.159 102 R HN -0.049 nan 8.270 nan 0.000 0.446 103 D N 2.280 122.726 120.400 0.077 0.000 2.488 103 D HA -0.075 4.566 4.640 0.001 0.000 0.238 103 D C -0.692 175.695 176.300 0.145 0.000 1.138 103 D CA 0.616 54.668 54.000 0.087 0.000 0.873 103 D CB 0.468 41.295 40.800 0.044 0.000 1.183 103 D HN 0.300 nan 8.370 nan 0.000 0.458 104 F N 1.167 121.115 119.950 -0.002 0.000 2.415 104 F HA 0.477 5.004 4.527 0.001 0.000 0.348 104 F C -0.344 175.454 175.800 -0.004 0.000 1.119 104 F CA -0.863 57.135 58.000 -0.004 0.000 1.069 104 F CB 0.888 39.883 39.000 -0.010 0.000 1.124 104 F HN 0.297 nan 8.300 nan 0.000 0.472 105 A N 7.950 130.403 122.820 -0.613 0.000 2.276 105 A HA 0.707 5.027 4.320 0.001 0.000 0.316 105 A C -0.954 176.199 177.584 -0.718 0.000 1.229 105 A CA -0.598 51.154 52.037 -0.476 0.000 0.851 105 A CB 0.484 19.333 19.000 -0.252 0.000 1.165 105 A HN 0.814 nan 8.150 nan 0.000 0.513 106 I N 2.839 123.131 120.570 -0.464 0.000 2.433 106 I HA 0.347 4.518 4.170 0.001 0.000 0.292 106 I C -0.401 175.619 176.117 -0.163 0.000 1.001 106 I CA -0.751 60.346 61.300 -0.338 0.000 1.119 106 I CB 2.073 39.942 38.000 -0.219 0.000 1.289 106 I HN 0.480 nan 8.210 nan 0.000 0.438 107 K N 5.207 125.544 120.400 -0.105 0.000 2.156 107 K HA 0.336 4.656 4.320 0.001 0.000 0.254 107 K C -0.449 176.147 176.600 -0.006 0.000 0.950 107 K CA -1.006 55.252 56.287 -0.049 0.000 0.849 107 K CB 1.603 34.081 32.500 -0.037 0.000 1.100 107 K HN 0.457 nan 8.250 nan 0.000 0.434 108 K N 0.487 120.888 120.400 0.002 0.000 2.511 108 K HA -0.107 4.214 4.320 0.001 0.000 0.277 108 K C 0.662 177.288 176.600 0.044 0.000 1.025 108 K CA 1.699 58.001 56.287 0.024 0.000 1.112 108 K CB -0.276 32.231 32.500 0.011 0.000 0.859 108 K HN 0.807 nan 8.250 nan 0.000 0.485 109 G N 3.191 112.045 108.800 0.089 0.000 2.232 109 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 109 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 109 G C -0.447 174.591 174.900 0.230 0.000 0.996 109 G CA 0.111 45.284 45.100 0.120 0.000 0.626 109 G HN 0.724 nan 8.290 nan 0.000 0.509 110 D N 1.024 121.517 120.400 0.155 0.000 2.372 110 D HA 0.467 5.108 4.640 0.001 0.000 0.243 110 D C 0.970 177.342 176.300 0.119 0.000 1.121 110 D CA -0.015 54.063 54.000 0.130 0.000 0.898 110 D CB 0.508 41.344 40.800 0.061 0.000 1.202 110 D HN 0.373 nan 8.370 nan 0.000 0.428 111 R N 0.747 121.257 120.500 0.017 0.000 2.298 111 R HA 0.249 4.590 4.340 0.001 0.000 0.310 111 R C 0.840 177.118 176.300 -0.036 0.000 1.068 111 R CA -0.346 55.649 56.100 -0.175 0.000 0.957 111 R CB 0.948 31.110 30.300 -0.230 0.000 1.003 111 R HN 0.318 nan 8.270 nan 0.000 0.454 112 V N -1.342 118.547 119.914 -0.042 0.000 3.497 112 V HA 0.570 4.691 4.120 0.001 0.000 0.272 112 V C 0.316 176.416 176.094 0.010 0.000 1.474 112 V CA 0.470 62.796 62.300 0.044 0.000 1.025 112 V CB 0.400 32.270 31.823 0.079 0.000 0.820 112 V HN 0.720 nan 8.190 nan 0.000 0.437 113 A N 0.793 123.594 122.820 -0.033 0.000 2.511 113 A HA 0.785 5.106 4.320 0.001 0.000 0.293 113 A C -1.537 176.018 177.584 -0.048 0.000 1.098 113 A CA -0.295 51.727 52.037 -0.024 0.000 0.643 113 A CB 1.211 20.215 19.000 0.007 0.000 1.302 113 A HN 0.633 nan 8.150 nan 0.000 0.446 114 Q N -0.322 119.462 119.800 -0.026 0.000 2.451 114 Q HA 0.773 5.113 4.340 0.001 0.000 0.281 114 Q C -1.659 174.342 176.000 0.001 0.000 1.099 114 Q CA -0.882 54.905 55.803 -0.026 0.000 0.806 114 Q CB 2.036 30.750 28.738 -0.041 0.000 1.419 114 Q HN 1.009 nan 8.270 nan 0.000 0.427 115 L N 2.353 123.586 121.223 0.017 0.000 2.265 115 L HA 0.546 4.887 4.340 0.001 0.000 0.289 115 L C -1.505 175.376 176.870 0.018 0.000 1.033 115 L CA -0.418 54.416 54.840 -0.009 0.000 0.814 115 L CB 1.029 43.008 42.059 -0.134 0.000 1.203 115 L HN 0.704 nan 8.230 nan 0.000 0.423 116 I N 6.186 126.729 120.570 -0.044 0.000 2.354 116 I HA 0.245 4.416 4.170 0.001 0.000 0.292 116 I C -0.324 175.709 176.117 -0.140 0.000 0.989 116 I CA -0.653 60.605 61.300 -0.069 0.000 1.188 116 I CB 1.511 39.457 38.000 -0.091 0.000 1.342 116 I HN 0.498 nan 8.210 nan 0.000 0.457 117 L N 6.668 127.843 121.223 -0.079 0.000 2.448 117 L HA 0.166 4.507 4.340 0.001 0.000 0.278 117 L C 0.352 177.131 176.870 -0.152 0.000 1.201 117 L CA -0.128 54.644 54.840 -0.112 0.000 1.036 117 L CB -0.712 41.335 42.059 -0.020 0.000 1.325 117 L HN 0.511 nan 8.230 nan 0.000 0.441 118 E N 3.428 123.437 120.200 -0.319 0.000 2.290 118 E HA 0.162 4.513 4.350 0.001 0.000 0.277 118 E C -0.225 176.308 176.600 -0.112 0.000 1.035 118 E CA -0.191 56.041 56.400 -0.279 0.000 0.873 118 E CB 1.305 30.664 29.700 -0.567 0.000 1.029 118 E HN 0.357 nan 8.360 nan 0.000 0.419 119 K N 3.181 123.570 120.400 -0.018 0.000 2.298 119 K HA 0.349 4.669 4.320 0.001 0.000 0.280 119 K C 0.378 177.030 176.600 0.087 0.000 1.032 119 K CA -0.048 56.260 56.287 0.035 0.000 0.958 119 K CB 0.528 33.042 32.500 0.024 0.000 0.978 119 K HN 0.456 nan 8.250 nan 0.000 0.472 120 I N -1.834 118.801 120.570 0.108 0.000 3.074 120 I HA 0.377 4.548 4.170 0.001 0.000 0.310 120 I C -0.673 175.490 176.117 0.077 0.000 1.153 120 I CA -1.469 59.903 61.300 0.120 0.000 0.993 120 I CB 1.786 39.895 38.000 0.181 0.000 1.237 120 I HN 0.064 nan 8.210 nan 0.000 0.443 121 V N 3.461 123.411 119.914 0.059 0.000 2.389 121 V HA 0.116 4.237 4.120 0.001 0.000 0.264 121 V C 0.405 176.523 176.094 0.040 0.000 1.049 121 V CA 0.092 62.417 62.300 0.042 0.000 0.932 121 V CB 0.462 32.303 31.823 0.030 0.000 1.011 121 V HN 0.954 nan 8.190 nan 0.000 0.475 122 D N 3.113 123.538 120.400 0.041 0.000 2.398 122 D HA -0.025 4.615 4.640 0.001 0.000 0.210 122 D C 0.507 176.823 176.300 0.027 0.000 1.094 122 D CA 0.039 54.061 54.000 0.037 0.000 0.839 122 D CB 0.469 41.299 40.800 0.051 0.000 0.963 122 D HN 0.626 nan 8.370 nan 0.000 0.506 123 D N 0.686 121.101 120.400 0.024 0.000 2.755 123 D HA 0.317 4.957 4.640 0.001 0.000 0.257 123 D C 0.244 176.553 176.300 0.015 0.000 1.291 123 D CA -0.727 53.285 54.000 0.019 0.000 0.836 123 D CB 0.048 40.860 40.800 0.019 0.000 1.059 123 D HN 0.192 nan 8.370 nan 0.000 0.486 124 A N 0.330 123.159 122.820 0.014 0.000 2.386 124 A HA 0.301 4.622 4.320 0.001 0.000 0.248 124 A C 0.430 178.019 177.584 0.008 0.000 1.082 124 A CA -0.396 51.647 52.037 0.011 0.000 0.789 124 A CB 0.456 19.462 19.000 0.009 0.000 1.025 124 A HN 0.241 nan 8.150 nan 0.000 0.490 125 Q N 1.080 120.885 119.800 0.007 0.000 2.274 125 Q HA 0.336 4.676 4.340 0.001 0.000 0.256 125 Q C -0.727 175.275 176.000 0.004 0.000 0.927 125 Q CA -0.025 55.782 55.803 0.006 0.000 0.939 125 Q CB 1.426 30.167 28.738 0.006 0.000 1.201 125 Q HN 0.655 nan 8.270 nan 0.000 0.426 126 I N 2.957 123.529 120.570 0.003 0.000 2.416 126 I HA 0.154 4.325 4.170 0.001 0.000 0.288 126 I C -0.232 175.886 176.117 0.002 0.000 1.051 126 I CA -0.377 60.924 61.300 0.002 0.000 1.375 126 I CB 1.015 39.015 38.000 0.000 0.000 1.407 126 I HN 0.204 nan 8.210 nan 0.000 0.516 127 V N 7.582 127.497 119.914 0.002 0.000 2.540 127 V HA 0.305 4.426 4.120 0.001 0.000 0.302 127 V C -0.067 176.028 176.094 0.001 0.000 1.035 127 V CA -0.693 61.608 62.300 0.002 0.000 0.873 127 V CB 2.197 34.022 31.823 0.002 0.000 0.992 127 V HN 0.352 nan 8.190 nan 0.000 0.428 128 V N 6.065 125.979 119.914 0.001 0.000 2.383 128 V HA 0.535 4.656 4.120 0.001 0.000 0.275 128 V C -0.019 176.075 176.094 0.000 0.000 1.036 128 V CA -0.345 61.955 62.300 0.000 0.000 0.889 128 V CB 1.562 33.385 31.823 -0.000 0.000 0.985 128 V HN 0.737 nan 8.190 nan 0.000 0.459 129 V N 1.034 120.948 119.914 0.000 0.000 2.864 129 V HA 0.622 4.743 4.120 0.001 0.000 0.314 129 V C 0.559 176.653 176.094 -0.000 0.000 1.073 129 V CA -0.613 61.688 62.300 0.000 0.000 0.956 129 V CB 2.014 33.837 31.823 0.000 0.000 1.023 129 V HN 0.564 nan 8.190 nan 0.000 0.435 130 D N 1.511 121.911 120.400 -0.000 0.000 2.117 130 D HA 0.018 4.658 4.640 0.001 0.000 0.197 130 D C 1.003 177.303 176.300 -0.000 0.000 0.987 130 D CA 2.192 56.192 54.000 -0.000 0.000 0.829 130 D CB 0.294 41.094 40.800 -0.000 0.000 0.961 130 D HN 0.823 nan 8.370 nan 0.000 0.460 131 S N -1.410 114.290 115.700 -0.000 0.000 2.546 131 S HA 0.343 4.814 4.470 0.001 0.000 0.274 131 S C 0.270 174.870 174.600 -0.000 0.000 1.121 131 S CA -0.770 57.430 58.200 -0.000 0.000 0.887 131 S CB 0.913 64.113 63.200 -0.000 0.000 1.094 131 S HN 0.007 nan 8.310 nan 0.000 0.474 132 L N 1.811 123.034 121.223 -0.000 0.000 2.552 132 L HA 0.236 4.576 4.340 0.001 0.000 0.227 132 L C 0.369 177.239 176.870 0.000 0.000 1.146 132 L CA 0.609 55.449 54.840 0.000 0.000 0.858 132 L CB -0.315 41.744 42.059 -0.000 0.000 0.969 132 L HN 0.633 nan 8.230 nan 0.000 0.451 133 E N 0.000 120.200 120.200 0.000 0.000 2.725 133 E HA 0.000 4.351 4.350 0.001 0.000 0.291 133 E CA 0.000 56.400 56.400 0.000 0.000 0.976 133 E CB 0.000 29.700 29.700 0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440