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 1e30_1_B DATA FIRST_RESID 3 DATA SEQUENCE LDTTWKEATL PQVKAMLEKD TGKVSGDTVT YSGKTVHVVA AAVLPGFPFP DATA SEQUENCE SFEVHDKKNP TLEIPAGATV DVTFINTNKG FGHSFDITKK GPPYAVMPVI DATA SEQUENCE DPIVAGTGFS PVPKDGKFGY TNFTWHPTAG TYYYVCQIPG HAATGQFGKI DATA SEQUENCE VVK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.784 176.870 -0.144 0.000 1.165 3 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 3 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 4 D N 0.956 121.224 120.400 -0.221 0.000 2.352 4 D HA 0.261 4.897 4.640 -0.006 0.000 0.245 4 D C 0.563 176.738 176.300 -0.209 0.000 1.224 4 D CA 0.209 54.072 54.000 -0.229 0.000 0.879 4 D CB 1.033 41.653 40.800 -0.300 0.000 1.057 4 D HN 0.603 nan 8.370 nan 0.000 0.491 5 T N -0.092 114.391 114.554 -0.118 0.000 3.228 5 T HA 0.222 4.569 4.350 -0.006 0.000 0.278 5 T C 0.265 174.990 174.700 0.041 0.000 1.014 5 T CA -0.485 61.664 62.100 0.082 0.000 0.904 5 T CB -0.028 68.926 68.868 0.144 0.000 1.110 5 T HN 0.189 nan 8.240 nan 0.000 0.541 6 T N 2.340 116.720 114.554 -0.290 0.000 2.779 6 T HA 0.598 4.944 4.350 -0.006 0.000 0.280 6 T C -1.421 172.982 174.700 -0.495 0.000 0.987 6 T CA -0.554 61.428 62.100 -0.196 0.000 0.966 6 T CB 0.889 69.684 68.868 -0.122 0.000 0.933 6 T HN 0.426 nan 8.240 nan 0.000 0.442 7 W N 1.789 123.065 121.300 -0.040 0.000 2.864 7 W HA 0.655 5.313 4.660 -0.003 0.000 0.343 7 W C 0.130 176.540 176.519 -0.182 0.000 1.109 7 W CA -0.962 56.322 57.345 -0.102 0.000 1.192 7 W CB 1.419 30.860 29.460 -0.033 0.000 1.426 7 W HN 0.371 nan 8.180 nan 0.000 0.529 8 K N 0.770 121.060 120.400 -0.184 0.000 2.280 8 K HA 0.574 4.890 4.320 -0.006 0.000 0.234 8 K C -0.724 175.809 176.600 -0.111 0.000 1.028 8 K CA -1.028 55.092 56.287 -0.279 0.000 0.882 8 K CB 1.807 33.959 32.500 -0.581 0.000 1.194 8 K HN 0.391 nan 8.250 nan 0.000 0.458 9 E N 0.083 120.354 120.200 0.119 0.000 2.238 9 E HA 0.601 4.947 4.350 -0.006 0.000 0.267 9 E C -1.521 175.314 176.600 0.391 0.000 0.887 9 E CA -0.942 55.611 56.400 0.256 0.000 0.769 9 E CB 2.187 31.965 29.700 0.131 0.000 1.187 9 E HN 0.570 nan 8.360 nan 0.000 0.416 10 A N 1.469 124.514 122.820 0.374 0.000 2.486 10 A HA 0.585 4.901 4.320 -0.006 0.000 0.300 10 A C -0.139 177.600 177.584 0.257 0.000 1.048 10 A CA -0.780 51.411 52.037 0.258 0.000 0.696 10 A CB 1.395 20.448 19.000 0.089 0.000 1.278 10 A HN 0.594 nan 8.150 nan 0.000 0.405 11 T N -0.152 114.510 114.554 0.180 0.000 2.788 11 T HA 0.396 4.742 4.350 -0.006 0.000 0.280 11 T C 1.360 176.201 174.700 0.235 0.000 0.984 11 T CA 0.020 62.248 62.100 0.214 0.000 0.972 11 T CB 0.433 69.372 68.868 0.119 0.000 1.039 11 T HN 0.818 nan 8.240 nan 0.000 0.530 12 L N 1.033 122.416 121.223 0.266 0.000 2.013 12 L HA 0.007 4.343 4.340 -0.006 0.000 0.212 12 L C -0.648 176.225 176.870 0.004 0.000 1.073 12 L CA 1.595 56.493 54.840 0.097 0.000 0.753 12 L CB -1.175 40.948 42.059 0.106 0.000 0.890 12 L HN 0.558 nan 8.230 nan 0.000 0.432 13 P HA -0.195 nan 4.420 nan 0.000 0.216 13 P C 1.176 178.457 177.300 -0.031 0.000 1.150 13 P CA 1.453 64.548 63.100 -0.008 0.000 0.837 13 P CB -0.038 31.666 31.700 0.007 0.000 0.786 14 Q N -0.880 118.907 119.800 -0.022 0.000 2.123 14 Q HA -0.062 4.274 4.340 -0.006 0.000 0.199 14 Q C 2.109 178.033 176.000 -0.127 0.000 0.966 14 Q CA 1.023 56.790 55.803 -0.060 0.000 0.845 14 Q CB -0.983 27.732 28.738 -0.038 0.000 0.907 14 Q HN 0.088 nan 8.270 nan 0.000 0.439 15 V N 1.977 121.819 119.914 -0.121 0.000 2.287 15 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 15 V C 2.410 178.398 176.094 -0.177 0.000 1.053 15 V CA 2.054 64.239 62.300 -0.190 0.000 1.027 15 V CB -0.606 31.080 31.823 -0.228 0.000 0.646 15 V HN 0.355 nan 8.190 nan 0.000 0.447 16 K N 0.124 120.442 120.400 -0.137 0.000 2.044 16 K HA -0.243 4.073 4.320 -0.006 0.000 0.210 16 K C 2.184 178.713 176.600 -0.118 0.000 1.049 16 K CA 1.835 58.051 56.287 -0.118 0.000 0.927 16 K CB -0.359 32.092 32.500 -0.081 0.000 0.713 16 K HN 0.436 nan 8.250 nan 0.000 0.443 17 A N 1.232 123.991 122.820 -0.103 0.000 1.902 17 A HA -0.177 4.139 4.320 -0.006 0.000 0.217 17 A C 2.160 179.672 177.584 -0.120 0.000 1.181 17 A CA 1.820 53.801 52.037 -0.094 0.000 0.623 17 A CB -0.447 18.511 19.000 -0.070 0.000 0.818 17 A HN 0.365 nan 8.150 nan 0.000 0.443 18 M N -0.703 118.803 119.600 -0.156 0.000 2.132 18 M HA -0.073 4.404 4.480 -0.006 0.000 0.263 18 M C 2.075 178.247 176.300 -0.213 0.000 1.065 18 M CA 1.217 56.407 55.300 -0.183 0.000 1.122 18 M CB -0.525 31.924 32.600 -0.253 0.000 1.365 18 M HN 0.362 nan 8.290 nan 0.000 0.411 19 L N -0.089 121.010 121.223 -0.207 0.000 2.127 19 L HA -0.196 4.141 4.340 -0.006 0.000 0.211 19 L C 2.510 179.228 176.870 -0.254 0.000 1.089 19 L CA 1.104 55.810 54.840 -0.223 0.000 0.757 19 L CB -0.711 41.231 42.059 -0.194 0.000 0.899 19 L HN 0.383 nan 8.230 nan 0.000 0.434 20 E N 0.461 120.534 120.200 -0.212 0.000 2.478 20 E HA -0.153 4.193 4.350 -0.006 0.000 0.198 20 E C 1.262 177.755 176.600 -0.178 0.000 1.046 20 E CA 0.487 56.763 56.400 -0.207 0.000 0.870 20 E CB 0.322 29.940 29.700 -0.136 0.000 0.818 20 E HN 0.282 nan 8.360 nan 0.000 0.527 21 K N 1.195 121.484 120.400 -0.184 0.000 2.444 21 K HA 0.027 4.344 4.320 -0.006 0.000 0.193 21 K C 0.377 176.864 176.600 -0.189 0.000 1.024 21 K CA -0.033 56.172 56.287 -0.137 0.000 1.077 21 K CB -0.212 32.239 32.500 -0.081 0.000 0.833 21 K HN 0.178 nan 8.250 nan 0.000 0.517 22 D N 1.835 122.093 120.400 -0.238 0.000 2.458 22 D HA -0.059 4.577 4.640 -0.006 0.000 0.243 22 D C 0.429 176.797 176.300 0.112 0.000 1.146 22 D CA 0.599 54.549 54.000 -0.084 0.000 0.877 22 D CB 1.077 41.865 40.800 -0.019 0.000 1.176 22 D HN 0.149 nan 8.370 nan 0.000 0.461 23 T N 0.693 115.373 114.554 0.210 0.000 3.163 23 T HA 0.298 4.644 4.350 -0.006 0.000 0.252 23 T C 0.890 175.591 174.700 0.000 0.000 1.056 23 T CA -0.515 61.682 62.100 0.162 0.000 0.947 23 T CB 0.309 69.295 68.868 0.197 0.000 1.016 23 T HN 0.296 nan 8.240 nan 0.000 0.554 24 G N 0.855 109.488 108.800 -0.278 0.000 2.537 24 G HA2 0.468 4.425 3.960 -0.006 0.000 0.273 24 G HA3 0.468 4.425 3.960 -0.006 0.000 0.273 24 G C -0.895 173.615 174.900 -0.650 0.000 1.189 24 G CA -0.962 43.577 45.100 -0.935 0.000 0.881 24 G HN 0.480 nan 8.290 nan 0.000 0.535 25 K N 0.749 120.812 120.400 -0.562 0.000 2.265 25 K HA 0.465 4.781 4.320 -0.006 0.000 0.267 25 K C -0.759 175.601 176.600 -0.400 0.000 0.994 25 K CA -0.592 55.447 56.287 -0.414 0.000 0.860 25 K CB 1.537 33.896 32.500 -0.234 0.000 1.099 25 K HN 0.189 nan 8.250 nan 0.000 0.448 26 V N 2.921 122.596 119.914 -0.399 0.000 2.583 26 V HA 0.177 4.293 4.120 -0.006 0.000 0.287 26 V C -0.008 176.012 176.094 -0.124 0.000 1.051 26 V CA -0.243 61.914 62.300 -0.237 0.000 1.010 26 V CB 1.314 33.032 31.823 -0.174 0.000 0.988 26 V HN 0.842 nan 8.190 nan 0.000 0.478 27 S N 3.917 119.572 115.700 -0.076 0.000 2.652 27 S HA 0.624 5.091 4.470 -0.006 0.000 0.252 27 S C 0.305 174.899 174.600 -0.010 0.000 1.219 27 S CA 0.430 58.607 58.200 -0.038 0.000 1.151 27 S CB 0.287 63.466 63.200 -0.035 0.000 1.080 27 S HN 1.768 nan 8.310 nan 0.000 0.481 28 G N 4.432 113.233 108.800 0.002 0.000 2.583 28 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.292 28 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.292 28 G C -0.099 174.821 174.900 0.033 0.000 1.203 28 G CA 0.529 45.641 45.100 0.020 0.000 0.987 28 G HN 0.657 nan 8.290 nan 0.000 0.554 29 D N 1.793 122.220 120.400 0.044 0.000 2.460 29 D HA 0.345 4.981 4.640 -0.006 0.000 0.229 29 D C 0.482 176.825 176.300 0.072 0.000 1.170 29 D CA 0.814 54.853 54.000 0.065 0.000 0.827 29 D CB 0.182 41.023 40.800 0.068 0.000 0.973 29 D HN 0.329 nan 8.370 nan 0.000 0.496 30 T N -0.133 114.449 114.554 0.047 0.000 2.863 30 T HA 0.458 4.805 4.350 -0.006 0.000 0.285 30 T C -0.137 174.563 174.700 -0.001 0.000 1.009 30 T CA -0.559 61.570 62.100 0.048 0.000 0.989 30 T CB 2.837 71.726 68.868 0.035 0.000 1.004 30 T HN -0.295 nan 8.240 nan 0.000 0.455 31 V N 3.001 122.922 119.914 0.010 0.000 2.407 31 V HA 0.486 4.602 4.120 -0.006 0.000 0.291 31 V C -0.017 175.988 176.094 -0.148 0.000 1.018 31 V CA -0.715 61.507 62.300 -0.131 0.000 0.842 31 V CB 1.768 33.529 31.823 -0.102 0.000 0.996 31 V HN 0.991 nan 8.190 nan 0.000 0.426 32 T N 4.969 119.364 114.554 -0.266 0.000 2.794 32 T HA 0.675 5.021 4.350 -0.006 0.000 0.280 32 T C -0.936 173.586 174.700 -0.298 0.000 0.987 32 T CA -0.185 61.828 62.100 -0.147 0.000 0.993 32 T CB 0.753 69.574 68.868 -0.079 0.000 0.939 32 T HN 0.421 nan 8.240 nan 0.000 0.449 33 Y N 1.218 121.509 120.300 -0.014 0.000 2.487 33 Y HA 0.639 5.185 4.550 -0.006 0.000 0.337 33 Y C 0.739 176.630 175.900 -0.016 0.000 1.076 33 Y CA -0.838 57.254 58.100 -0.014 0.000 1.115 33 Y CB 1.874 40.329 38.460 -0.007 0.000 1.235 33 Y HN 0.721 nan 8.280 nan 0.000 0.468 34 S N 0.129 115.909 115.700 0.132 0.000 2.556 34 S HA 0.932 5.399 4.470 -0.006 0.000 0.271 34 S C -0.431 174.202 174.600 0.055 0.000 1.135 34 S CA -0.404 57.836 58.200 0.066 0.000 0.858 34 S CB 1.864 65.081 63.200 0.028 0.000 1.114 34 S HN 1.646 nan 8.310 nan 0.000 0.468 35 G N 1.367 110.184 108.800 0.029 0.000 2.479 35 G HA2 0.027 3.983 3.960 -0.006 0.000 0.686 35 G HA3 0.027 3.983 3.960 -0.006 0.000 0.686 35 G C -0.157 174.743 174.900 0.002 0.000 1.295 35 G CA -0.405 44.705 45.100 0.017 0.000 0.922 35 G HN 0.618 nan 8.290 nan 0.000 0.582 36 K N -0.717 119.680 120.400 -0.006 0.000 2.167 36 K HA 0.094 4.410 4.320 -0.006 0.000 0.203 36 K C 0.914 177.497 176.600 -0.029 0.000 1.052 36 K CA 1.473 57.751 56.287 -0.016 0.000 0.956 36 K CB 0.070 32.563 32.500 -0.011 0.000 0.735 36 K HN 0.517 nan 8.250 nan 0.000 0.451 37 T N 1.750 116.289 114.554 -0.024 0.000 2.881 37 T HA 0.349 4.695 4.350 -0.006 0.000 0.291 37 T C -0.603 174.082 174.700 -0.024 0.000 0.990 37 T CA -0.749 61.324 62.100 -0.045 0.000 0.976 37 T CB 2.025 70.865 68.868 -0.047 0.000 0.970 37 T HN -0.009 nan 8.240 nan 0.000 0.438 38 V N 0.887 120.771 119.914 -0.050 0.000 2.960 38 V HA 0.664 4.780 4.120 -0.006 0.000 0.315 38 V C -0.892 175.204 176.094 0.003 0.000 1.087 38 V CA -0.927 61.380 62.300 0.012 0.000 0.982 38 V CB 2.035 33.858 31.823 0.001 0.000 1.039 38 V HN 1.021 nan 8.190 nan 0.000 0.437 39 H N 1.617 120.674 119.070 -0.021 0.000 2.708 39 H HA 0.706 5.258 4.556 -0.006 0.000 0.320 39 H C -1.404 173.906 175.328 -0.030 0.000 0.991 39 H CA -0.739 55.271 56.048 -0.064 0.000 1.243 39 H CB 1.867 31.616 29.762 -0.022 0.000 1.446 39 H HN 0.725 nan 8.280 nan 0.000 0.502 40 V N 6.601 126.493 119.914 -0.036 0.000 2.383 40 V HA 0.154 4.270 4.120 -0.006 0.000 0.275 40 V C -0.186 175.766 176.094 -0.235 0.000 1.036 40 V CA -0.587 61.612 62.300 -0.168 0.000 0.889 40 V CB 1.322 32.939 31.823 -0.344 0.000 0.985 40 V HN 0.482 nan 8.190 nan 0.000 0.459 41 V N 4.826 124.594 119.914 -0.243 0.000 2.350 41 V HA 0.776 4.892 4.120 -0.006 0.000 0.285 41 V C 0.288 176.269 176.094 -0.188 0.000 1.014 41 V CA -0.410 61.720 62.300 -0.284 0.000 0.831 41 V CB 1.347 32.951 31.823 -0.366 0.000 1.000 41 V HN 0.959 nan 8.190 nan 0.000 0.433 42 A N 4.097 126.803 122.820 -0.191 0.000 2.350 42 A HA 1.003 5.319 4.320 -0.006 0.000 0.324 42 A C -0.161 177.481 177.584 0.097 0.000 1.118 42 A CA -0.338 51.647 52.037 -0.086 0.000 0.783 42 A CB 1.723 20.543 19.000 -0.300 0.000 1.236 42 A HN 1.268 nan 8.150 nan 0.000 0.457 43 A N 0.787 123.699 122.820 0.153 0.000 2.386 43 A HA 0.801 5.117 4.320 -0.006 0.000 0.311 43 A C 0.016 177.810 177.584 0.349 0.000 1.068 43 A CA -0.040 52.081 52.037 0.139 0.000 0.743 43 A CB 1.263 20.233 19.000 -0.050 0.000 1.258 43 A HN 2.215 nan 8.150 nan 0.000 0.429 44 A N 1.258 124.295 122.820 0.361 0.000 2.302 44 A HA 0.534 4.850 4.320 -0.006 0.000 0.295 44 A C 0.398 177.976 177.584 -0.010 0.000 1.235 44 A CA 0.084 52.238 52.037 0.194 0.000 0.876 44 A CB -0.735 18.403 19.000 0.229 0.000 1.133 44 A HN 2.081 nan 8.150 nan 0.000 0.533 45 V N 3.400 123.251 119.914 -0.104 0.000 5.953 45 V HA -0.222 3.895 4.120 -0.006 0.000 0.213 45 V C 0.472 176.595 176.094 0.047 0.000 0.673 45 V CA 0.608 62.898 62.300 -0.017 0.000 0.618 45 V CB -2.270 29.588 31.823 0.057 0.000 0.533 45 V HN 0.742 nan 8.190 nan 0.000 0.447 46 L N 3.777 124.987 121.223 -0.022 0.000 2.483 46 L HA 0.244 4.580 4.340 -0.006 0.000 0.276 46 L C -1.458 175.541 176.870 0.215 0.000 1.213 46 L CA -1.300 53.555 54.840 0.025 0.000 0.843 46 L CB 0.272 42.287 42.059 -0.074 0.000 1.107 46 L HN 0.270 nan 8.230 nan 0.000 0.487 47 P HA 0.011 nan 4.420 nan 0.000 0.262 47 P C 0.669 178.080 177.300 0.184 0.000 1.182 47 P CA 0.966 64.155 63.100 0.149 0.000 0.761 47 P CB 0.666 32.417 31.700 0.085 0.000 0.795 48 G N 1.450 110.321 108.800 0.118 0.000 2.213 48 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.236 48 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.236 48 G C 0.009 174.856 174.900 -0.089 0.000 0.991 48 G CA -0.524 44.572 45.100 -0.008 0.000 0.629 48 G HN 0.397 nan 8.290 nan 0.000 0.517 49 F N 1.892 121.855 119.950 0.022 0.000 2.380 49 F HA 0.618 5.141 4.527 -0.007 0.000 0.321 49 F C -1.617 174.197 175.800 0.023 0.000 1.103 49 F CA -2.166 55.844 58.000 0.017 0.000 1.067 49 F CB 0.716 39.724 39.000 0.012 0.000 1.265 49 F HN -0.166 nan 8.300 nan 0.000 0.517 50 P HA 0.052 nan 4.420 nan 0.000 0.271 50 P C -1.047 176.308 177.300 0.091 0.000 1.216 50 P CA -0.056 63.112 63.100 0.114 0.000 0.776 50 P CB 0.265 32.002 31.700 0.061 0.000 0.881 51 F N 4.985 124.905 119.950 -0.050 0.000 2.404 51 F HA 0.560 5.085 4.527 -0.002 0.000 0.339 51 F C -2.177 173.516 175.800 -0.179 0.000 1.105 51 F CA -2.276 55.645 58.000 -0.132 0.000 1.087 51 F CB 0.892 39.829 39.000 -0.106 0.000 1.143 51 F HN 0.228 nan 8.300 nan 0.000 0.491 52 P HA 0.520 nan 4.420 nan 0.000 0.296 52 P C -1.804 175.075 177.300 -0.701 0.000 1.301 52 P CA -0.483 61.823 63.100 -1.325 0.000 0.862 52 P CB 1.900 32.558 31.700 -1.738 0.000 1.046 53 S N 0.495 115.820 115.700 -0.626 0.000 2.611 53 S HA 0.726 5.192 4.470 -0.006 0.000 0.268 53 S C -1.447 172.867 174.600 -0.477 0.000 1.156 53 S CA -0.774 57.160 58.200 -0.444 0.000 0.817 53 S CB 0.626 63.720 63.200 -0.177 0.000 1.122 53 S HN 0.142 nan 8.310 nan 0.000 0.466 54 F N 0.622 120.575 119.950 0.005 0.000 2.508 54 F HA 0.740 5.265 4.527 -0.004 0.000 0.325 54 F C 0.161 175.980 175.800 0.031 0.000 1.090 54 F CA -0.472 57.600 58.000 0.120 0.000 0.945 54 F CB 1.959 41.192 39.000 0.388 0.000 1.156 54 F HN 0.571 nan 8.300 nan 0.000 0.463 55 E N 1.447 121.728 120.200 0.135 0.000 2.187 55 E HA 0.686 5.032 4.350 -0.006 0.000 0.268 55 E C -1.328 175.262 176.600 -0.016 0.000 0.896 55 E CA -0.520 55.811 56.400 -0.116 0.000 0.766 55 E CB 2.123 31.497 29.700 -0.543 0.000 1.142 55 E HN 0.286 nan 8.360 nan 0.000 0.408 56 V N 4.084 124.008 119.914 0.017 0.000 2.577 56 V HA 0.243 4.359 4.120 -0.006 0.000 0.303 56 V C 0.046 176.199 176.094 0.098 0.000 1.042 56 V CA -0.752 61.573 62.300 0.041 0.000 0.872 56 V CB 1.487 33.355 31.823 0.074 0.000 0.998 56 V HN 0.878 nan 8.190 nan 0.000 0.423 57 H N 3.348 122.389 119.070 -0.049 0.000 2.655 57 H HA -0.198 4.354 4.556 -0.006 0.000 0.313 57 H C 1.025 176.337 175.328 -0.027 0.000 1.141 57 H CA 1.296 57.315 56.048 -0.048 0.000 1.138 57 H CB -0.677 29.052 29.762 -0.056 0.000 1.446 57 H HN 1.106 nan 8.280 nan 0.000 0.415 58 D N -1.189 119.218 120.400 0.012 0.000 3.059 58 D HA -0.161 4.475 4.640 -0.006 0.000 0.220 58 D C -0.444 175.936 176.300 0.133 0.000 1.169 58 D CA 1.511 55.541 54.000 0.049 0.000 0.902 58 D CB -0.057 40.813 40.800 0.117 0.000 1.116 58 D HN 0.403 nan 8.370 nan 0.000 0.417 59 K N 0.377 120.827 120.400 0.082 0.000 2.259 59 K HA 0.367 4.683 4.320 -0.006 0.000 0.249 59 K C 0.027 176.680 176.600 0.089 0.000 0.942 59 K CA -0.733 55.641 56.287 0.146 0.000 0.816 59 K CB 1.719 34.297 32.500 0.130 0.000 1.155 59 K HN 0.025 nan 8.250 nan 0.000 0.428 60 K N 2.661 123.166 120.400 0.175 0.000 2.276 60 K HA 0.058 4.374 4.320 -0.006 0.000 0.285 60 K C -0.515 176.164 176.600 0.133 0.000 1.062 60 K CA -0.026 56.346 56.287 0.141 0.000 0.918 60 K CB 0.210 32.843 32.500 0.223 0.000 1.055 60 K HN 0.465 nan 8.250 nan 0.000 0.477 61 N N 2.896 121.704 118.700 0.179 0.000 2.699 61 N HA -0.144 4.592 4.740 -0.006 0.000 0.256 61 N C -2.517 173.134 175.510 0.235 0.000 0.993 61 N CA 0.608 53.798 53.050 0.233 0.000 0.759 61 N CB -1.093 37.395 38.487 0.003 0.000 0.906 61 N HN 0.573 nan 8.380 nan 0.000 0.541 62 P HA 0.117 nan 4.420 nan 0.000 0.277 62 P C -0.068 177.407 177.300 0.291 0.000 1.240 62 P CA -0.062 63.174 63.100 0.227 0.000 0.798 62 P CB 0.751 32.559 31.700 0.180 0.000 0.979 63 T N 2.778 117.456 114.554 0.207 0.000 2.814 63 T HA 0.267 4.613 4.350 -0.006 0.000 0.297 63 T C 0.346 175.183 174.700 0.227 0.000 0.956 63 T CA -0.067 62.160 62.100 0.211 0.000 1.123 63 T CB -0.249 68.703 68.868 0.140 0.000 0.902 63 T HN 0.171 nan 8.240 nan 0.000 0.528 64 L N 3.787 125.180 121.223 0.284 0.000 2.289 64 L HA 0.441 4.778 4.340 -0.006 0.000 0.285 64 L C 0.534 177.556 176.870 0.253 0.000 1.049 64 L CA -0.736 54.289 54.840 0.308 0.000 0.804 64 L CB 0.846 43.085 42.059 0.301 0.000 1.195 64 L HN 0.458 nan 8.230 nan 0.000 0.428 65 E N 5.186 125.544 120.200 0.262 0.000 2.114 65 E HA 0.526 4.872 4.350 -0.006 0.000 0.266 65 E C -0.766 175.968 176.600 0.224 0.000 0.896 65 E CA -0.254 56.258 56.400 0.186 0.000 0.750 65 E CB 2.531 32.302 29.700 0.117 0.000 1.121 65 E HN 0.459 nan 8.360 nan 0.000 0.413 66 I N 3.888 124.541 120.570 0.139 0.000 2.509 66 I HA 0.283 4.450 4.170 -0.006 0.000 0.293 66 I C -2.380 173.743 176.117 0.011 0.000 1.020 66 I CA -2.614 58.725 61.300 0.066 0.000 1.088 66 I CB 2.439 40.416 38.000 -0.038 0.000 1.267 66 I HN 0.064 nan 8.210 nan 0.000 0.430 67 P HA 0.106 nan 4.420 nan 0.000 0.271 67 P C -0.604 176.655 177.300 -0.069 0.000 1.220 67 P CA -0.259 62.828 63.100 -0.021 0.000 0.768 67 P CB 0.602 32.294 31.700 -0.012 0.000 0.848 68 A N 3.257 126.047 122.820 -0.051 0.000 2.477 68 A HA 0.456 4.773 4.320 -0.006 0.000 0.246 68 A C 1.553 179.091 177.584 -0.078 0.000 1.078 68 A CA 0.746 52.740 52.037 -0.071 0.000 0.770 68 A CB -1.195 17.787 19.000 -0.030 0.000 1.011 68 A HN 0.853 nan 8.150 nan 0.000 0.494 69 G N 0.671 109.406 108.800 -0.108 0.000 2.217 69 G HA2 0.129 4.085 3.960 -0.006 0.000 0.246 69 G HA3 0.129 4.085 3.960 -0.006 0.000 0.246 69 G C 0.667 175.522 174.900 -0.075 0.000 0.990 69 G CA 0.455 45.510 45.100 -0.075 0.000 0.627 69 G HN 2.176 nan 8.290 nan 0.000 0.522 70 A N 0.217 122.968 122.820 -0.115 0.000 2.386 70 A HA 0.644 4.960 4.320 -0.006 0.000 0.248 70 A C 0.681 178.171 177.584 -0.157 0.000 1.082 70 A CA 1.167 53.137 52.037 -0.112 0.000 0.789 70 A CB 0.336 19.262 19.000 -0.122 0.000 1.025 70 A HN 0.752 nan 8.150 nan 0.000 0.490 71 T N 1.724 116.203 114.554 -0.125 0.000 2.749 71 T HA 0.424 4.771 4.350 -0.006 0.000 0.295 71 T C -0.226 174.312 174.700 -0.270 0.000 0.936 71 T CA -0.110 61.850 62.100 -0.235 0.000 1.060 71 T CB 0.465 69.271 68.868 -0.103 0.000 0.904 71 T HN 0.387 nan 8.240 nan 0.000 0.500 72 V N 4.850 124.553 119.914 -0.352 0.000 2.333 72 V HA 0.251 4.367 4.120 -0.006 0.000 0.274 72 V C -0.133 175.814 176.094 -0.245 0.000 1.028 72 V CA -0.934 61.216 62.300 -0.250 0.000 0.851 72 V CB 1.028 32.755 31.823 -0.160 0.000 1.000 72 V HN 0.779 nan 8.190 nan 0.000 0.456 73 D N 4.180 124.434 120.400 -0.244 0.000 2.347 73 D HA 0.379 5.016 4.640 -0.006 0.000 0.235 73 D C -0.276 175.867 176.300 -0.261 0.000 1.149 73 D CA 0.028 53.857 54.000 -0.286 0.000 0.850 73 D CB 2.044 42.637 40.800 -0.345 0.000 1.061 73 D HN 0.264 nan 8.370 nan 0.000 0.487 74 V N 2.647 122.249 119.914 -0.519 0.000 2.435 74 V HA 0.365 4.481 4.120 -0.006 0.000 0.290 74 V C 0.493 176.328 176.094 -0.432 0.000 1.030 74 V CA -0.458 61.464 62.300 -0.631 0.000 0.881 74 V CB 1.882 32.933 31.823 -1.287 0.000 0.983 74 V HN 0.439 nan 8.190 nan 0.000 0.445 75 T N 5.964 120.409 114.554 -0.182 0.000 2.770 75 T HA 0.518 4.864 4.350 -0.006 0.000 0.283 75 T C -0.866 173.813 174.700 -0.034 0.000 0.988 75 T CA -0.134 61.956 62.100 -0.017 0.000 0.957 75 T CB 0.677 69.607 68.868 0.103 0.000 0.930 75 T HN 0.450 nan 8.240 nan 0.000 0.443 76 F N 4.983 124.891 119.950 -0.069 0.000 2.444 76 F HA 0.724 5.247 4.527 -0.007 0.000 0.342 76 F C -1.246 174.703 175.800 0.249 0.000 1.121 76 F CA -1.775 56.202 58.000 -0.039 0.000 0.997 76 F CB 0.588 39.575 39.000 -0.021 0.000 1.130 76 F HN 0.425 nan 8.300 nan 0.000 0.454 77 I N 5.737 126.027 120.570 -0.467 0.000 2.433 77 I HA 0.279 4.446 4.170 -0.006 0.000 0.292 77 I C -0.561 175.247 176.117 -0.514 0.000 1.001 77 I CA -0.718 60.394 61.300 -0.313 0.000 1.119 77 I CB 1.880 39.796 38.000 -0.140 0.000 1.289 77 I HN 0.620 nan 8.210 nan 0.000 0.438 78 N N 4.176 122.721 118.700 -0.258 0.000 2.485 78 N HA 0.180 4.917 4.740 -0.006 0.000 0.243 78 N C 0.311 175.921 175.510 0.167 0.000 0.987 78 N CA -0.252 52.782 53.050 -0.027 0.000 0.940 78 N CB 0.985 39.518 38.487 0.075 0.000 1.122 78 N HN 0.776 nan 8.380 nan 0.000 0.509 79 T N -0.406 114.212 114.554 0.107 0.000 3.092 79 T HA 0.106 4.452 4.350 -0.006 0.000 0.258 79 T C 0.296 175.148 174.700 0.254 0.000 1.031 79 T CA -0.398 61.730 62.100 0.047 0.000 0.925 79 T CB -0.284 68.418 68.868 -0.277 0.000 1.036 79 T HN 0.310 nan 8.240 nan 0.000 0.544 80 N N 2.172 121.078 118.700 0.342 0.000 2.439 80 N HA 0.338 5.074 4.740 -0.006 0.000 0.249 80 N C -0.819 174.927 175.510 0.394 0.000 1.003 80 N CA -0.476 52.815 53.050 0.402 0.000 0.942 80 N CB 0.650 39.478 38.487 0.567 0.000 1.115 80 N HN 0.073 nan 8.380 nan 0.000 0.505 81 K N 1.700 122.283 120.400 0.305 0.000 2.489 81 K HA 0.311 4.627 4.320 -0.006 0.000 0.278 81 K C 1.324 178.017 176.600 0.154 0.000 1.000 81 K CA 0.916 57.318 56.287 0.191 0.000 1.012 81 K CB 0.161 32.738 32.500 0.129 0.000 0.903 81 K HN 0.723 nan 8.250 nan 0.000 0.485 82 G N 0.933 109.736 108.800 0.005 0.000 2.199 82 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.254 82 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.254 82 G C -0.268 174.345 174.900 -0.478 0.000 0.982 82 G CA -0.229 44.736 45.100 -0.225 0.000 0.632 82 G HN 0.394 nan 8.290 nan 0.000 0.529 83 F N -0.170 119.776 119.950 -0.007 0.000 2.577 83 F HA 0.651 5.174 4.527 -0.006 0.000 0.318 83 F C 0.746 176.447 175.800 -0.166 0.000 1.065 83 F CA -0.268 57.659 58.000 -0.122 0.000 0.929 83 F CB 2.317 41.176 39.000 -0.235 0.000 1.237 83 F HN 0.155 nan 8.300 nan 0.000 0.468 84 G N 1.581 110.386 108.800 0.008 0.000 4.477 84 G HA2 0.195 4.152 3.960 -0.006 0.000 0.319 84 G HA3 0.195 4.152 3.960 -0.006 0.000 0.319 84 G C -0.404 174.627 174.900 0.218 0.000 1.391 84 G CA -0.345 44.779 45.100 0.040 0.000 1.261 84 G HN 0.545 nan 8.290 nan 0.000 0.556 85 H N 0.842 120.167 119.070 0.426 0.000 2.913 85 H HA 0.169 4.721 4.556 -0.006 0.000 0.365 85 H C 0.860 176.578 175.328 0.649 0.000 1.155 85 H CA 1.036 57.404 56.048 0.532 0.000 1.417 85 H CB 1.338 31.432 29.762 0.553 0.000 1.386 85 H HN 0.513 nan 8.280 nan 0.000 0.614 86 S N 1.023 117.129 115.700 0.677 0.000 2.689 86 S HA 0.573 5.039 4.470 -0.006 0.000 0.306 86 S C -0.929 173.781 174.600 0.184 0.000 1.104 86 S CA -0.920 57.544 58.200 0.440 0.000 0.973 86 S CB 2.050 65.319 63.200 0.114 0.000 1.121 86 S HN 0.476 nan 8.310 nan 0.000 0.523 87 F N 1.279 121.014 119.950 -0.359 0.000 2.716 87 F HA 0.493 5.016 4.527 -0.007 0.000 0.354 87 F C -1.588 173.977 175.800 -0.391 0.000 1.168 87 F CA -0.535 57.080 58.000 -0.642 0.000 1.045 87 F CB 1.084 39.254 39.000 -1.383 0.000 1.311 87 F HN 0.624 nan 8.300 nan 0.000 0.477 88 D N 7.129 127.238 120.400 -0.485 0.000 2.505 88 D HA 0.436 5.073 4.640 -0.006 0.000 0.249 88 D C -0.389 175.646 176.300 -0.441 0.000 1.082 88 D CA -0.149 53.616 54.000 -0.391 0.000 0.839 88 D CB 2.958 43.594 40.800 -0.274 0.000 1.317 88 D HN 0.391 nan 8.370 nan 0.000 0.497 89 I N 1.125 121.447 120.570 -0.413 0.000 2.359 89 I HA 0.306 4.473 4.170 -0.006 0.000 0.294 89 I C 0.626 176.608 176.117 -0.225 0.000 0.987 89 I CA -0.112 60.948 61.300 -0.400 0.000 1.225 89 I CB 1.918 39.467 38.000 -0.753 0.000 1.366 89 I HN 0.133 nan 8.210 nan 0.000 0.466 90 T N 3.824 118.363 114.554 -0.025 0.000 2.843 90 T HA 0.344 4.691 4.350 -0.006 0.000 0.302 90 T C 0.336 175.197 174.700 0.267 0.000 1.232 90 T CA -0.670 61.490 62.100 0.100 0.000 1.009 90 T CB 1.740 70.636 68.868 0.047 0.000 1.254 90 T HN 0.626 nan 8.240 nan 0.000 0.504 91 K N 0.450 120.980 120.400 0.217 0.000 2.400 91 K HA 0.181 4.498 4.320 -0.006 0.000 0.194 91 K C 0.053 176.755 176.600 0.170 0.000 1.033 91 K CA 0.199 56.576 56.287 0.149 0.000 1.021 91 K CB 0.160 32.687 32.500 0.046 0.000 0.808 91 K HN 0.197 nan 8.250 nan 0.000 0.505 92 K N 1.402 121.887 120.400 0.141 0.000 2.339 92 K HA 0.122 4.438 4.320 -0.006 0.000 0.286 92 K C 0.227 176.811 176.600 -0.026 0.000 1.050 92 K CA -0.129 56.195 56.287 0.062 0.000 0.956 92 K CB 1.332 33.875 32.500 0.072 0.000 0.990 92 K HN 0.109 nan 8.250 nan 0.000 0.475 93 G N 3.387 111.982 108.800 -0.341 0.000 2.511 93 G HA2 0.469 4.426 3.960 -0.006 0.000 0.316 93 G HA3 0.469 4.426 3.960 -0.006 0.000 0.316 93 G C -2.430 171.686 174.900 -1.308 0.000 1.210 93 G CA -1.423 43.053 45.100 -1.040 0.000 0.969 93 G HN 0.401 nan 8.290 nan 0.000 0.492 94 P HA 0.313 nan 4.420 nan 0.000 0.274 94 P C -2.388 174.387 177.300 -0.875 0.000 1.256 94 P CA -0.953 61.128 63.100 -1.697 0.000 0.795 94 P CB 0.034 30.737 31.700 -1.661 0.000 1.038 95 P HA 0.283 nan 4.420 nan 0.000 0.274 95 P C -1.017 175.860 177.300 -0.707 0.000 1.237 95 P CA 0.053 62.785 63.100 -0.613 0.000 0.793 95 P CB 0.166 31.719 31.700 -0.246 0.000 0.977 96 Y N -0.543 119.606 120.300 -0.253 0.000 2.487 96 Y HA 0.568 5.115 4.550 -0.006 0.000 0.337 96 Y C 0.944 176.793 175.900 -0.085 0.000 1.076 96 Y CA -0.935 57.058 58.100 -0.178 0.000 1.115 96 Y CB 1.142 39.495 38.460 -0.178 0.000 1.235 96 Y HN 0.433 nan 8.280 nan 0.000 0.468 97 A N 1.191 124.074 122.820 0.105 0.000 2.310 97 A HA 0.326 4.642 4.320 -0.006 0.000 0.260 97 A C 1.136 178.769 177.584 0.081 0.000 1.112 97 A CA -0.334 51.743 52.037 0.066 0.000 0.804 97 A CB -0.058 18.966 19.000 0.040 0.000 1.081 97 A HN 0.750 nan 8.150 nan 0.000 0.499 98 V N 0.191 120.142 119.914 0.061 0.000 2.332 98 V HA -0.169 3.947 4.120 -0.006 0.000 0.248 98 V C 1.111 177.235 176.094 0.050 0.000 1.055 98 V CA 1.361 63.698 62.300 0.062 0.000 1.038 98 V CB -0.546 31.309 31.823 0.054 0.000 0.651 98 V HN 0.665 nan 8.190 nan 0.000 0.450 99 M N 2.269 121.894 119.600 0.041 0.000 2.289 99 M HA 0.315 4.791 4.480 -0.006 0.000 0.354 99 M C -2.522 173.798 176.300 0.032 0.000 1.210 99 M CA -2.013 53.307 55.300 0.033 0.000 1.174 99 M CB 0.618 33.236 32.600 0.030 0.000 1.297 99 M HN 0.113 nan 8.290 nan 0.000 0.423 100 P HA 0.122 nan 4.420 nan 0.000 0.271 100 P C -0.356 176.957 177.300 0.022 0.000 1.216 100 P CA -0.227 62.884 63.100 0.019 0.000 0.771 100 P CB 1.092 32.709 31.700 -0.138 0.000 0.864 101 V N 6.024 125.988 119.914 0.083 0.000 2.356 101 V HA 0.082 4.198 4.120 -0.006 0.000 0.258 101 V C 1.475 177.609 176.094 0.067 0.000 1.065 101 V CA 0.229 62.560 62.300 0.052 0.000 0.935 101 V CB -0.191 31.654 31.823 0.036 0.000 1.061 101 V HN 0.552 nan 8.190 nan 0.000 0.484 102 I N -0.635 119.941 120.570 0.011 0.000 4.557 102 I HA 0.455 4.622 4.170 -0.006 0.000 0.333 102 I C 0.079 176.191 176.117 -0.009 0.000 1.332 102 I CA -0.276 61.022 61.300 -0.004 0.000 1.240 102 I CB 0.695 38.638 38.000 -0.095 0.000 1.312 102 I HN 0.279 nan 8.210 nan 0.000 0.457 103 D N 5.797 126.192 120.400 -0.009 0.000 2.382 103 D HA 0.276 4.913 4.640 -0.006 0.000 0.245 103 D C -2.222 174.083 176.300 0.009 0.000 1.120 103 D CA -0.948 53.046 54.000 -0.009 0.000 0.890 103 D CB 0.972 41.766 40.800 -0.009 0.000 1.201 103 D HN 0.181 nan 8.370 nan 0.000 0.433 104 P HA 0.297 nan 4.420 nan 0.000 0.288 104 P C -0.169 177.129 177.300 -0.003 0.000 1.267 104 P CA -0.455 62.648 63.100 0.005 0.000 0.815 104 P CB 1.014 32.726 31.700 0.021 0.000 0.989 105 I N 3.188 123.733 120.570 -0.042 0.000 2.452 105 I HA -0.036 4.130 4.170 -0.006 0.000 0.287 105 I C 1.939 178.007 176.117 -0.081 0.000 1.079 105 I CA -0.188 61.059 61.300 -0.088 0.000 1.387 105 I CB 1.093 39.009 38.000 -0.140 0.000 1.404 105 I HN 0.209 nan 8.210 nan 0.000 0.522 106 V N 3.716 123.581 119.914 -0.083 0.000 2.951 106 V HA 0.406 4.522 4.120 -0.006 0.000 0.255 106 V C 0.754 176.763 176.094 -0.142 0.000 1.088 106 V CA 0.848 63.126 62.300 -0.035 0.000 1.109 106 V CB -0.425 31.466 31.823 0.114 0.000 0.724 106 V HN 0.776 nan 8.190 nan 0.000 0.471 107 A N -1.731 120.888 122.820 -0.334 0.000 2.594 107 A HA 0.831 5.148 4.320 -0.006 0.000 0.296 107 A C -0.225 177.000 177.584 -0.598 0.000 1.056 107 A CA 0.094 51.900 52.037 -0.385 0.000 0.693 107 A CB 0.847 19.657 19.000 -0.316 0.000 1.278 107 A HN 1.797 nan 8.150 nan 0.000 0.408 108 G N -0.484 107.721 108.800 -0.990 0.000 2.352 108 G HA2 0.661 4.617 3.960 -0.006 0.000 0.283 108 G HA3 0.661 4.617 3.960 -0.006 0.000 0.283 108 G C -0.372 174.045 174.900 -0.805 0.000 1.308 108 G CA 0.759 45.201 45.100 -1.097 0.000 0.892 108 G HN 2.292 nan 8.290 nan 0.000 0.504 109 T N -1.894 112.401 114.554 -0.432 0.000 2.942 109 T HA 0.821 5.167 4.350 -0.006 0.000 0.289 109 T C 0.950 175.623 174.700 -0.046 0.000 1.044 109 T CA 0.614 62.614 62.100 -0.167 0.000 1.023 109 T CB 1.615 70.567 68.868 0.139 0.000 1.123 109 T HN 1.863 nan 8.240 nan 0.000 0.512 110 G N 0.068 108.930 108.800 0.102 0.000 2.531 110 G HA2 0.517 4.473 3.960 -0.006 0.000 0.253 110 G HA3 0.517 4.473 3.960 -0.006 0.000 0.253 110 G C -0.754 174.220 174.900 0.123 0.000 1.439 110 G CA -1.031 44.061 45.100 -0.013 0.000 1.056 110 G HN 0.603 nan 8.290 nan 0.000 0.555 111 F N 0.989 121.096 119.950 0.260 0.000 2.504 111 F HA 0.307 4.832 4.527 -0.003 0.000 0.369 111 F C 1.491 177.243 175.800 -0.079 0.000 1.082 111 F CA -0.636 57.448 58.000 0.140 0.000 1.216 111 F CB 0.686 39.712 39.000 0.044 0.000 1.108 111 F HN 0.345 nan 8.300 nan 0.000 0.554 112 S N 3.594 119.211 115.700 -0.138 0.000 2.614 112 S HA 0.519 4.985 4.470 -0.006 0.000 0.265 112 S C -2.682 171.537 174.600 -0.635 0.000 1.303 112 S CA -1.449 56.078 58.200 -1.121 0.000 1.000 112 S CB 0.733 63.501 63.200 -0.721 0.000 0.935 112 S HN 0.271 nan 8.310 nan 0.000 0.551 113 P HA 0.193 nan 4.420 nan 0.000 0.269 113 P C -0.259 176.938 177.300 -0.171 0.000 1.215 113 P CA -0.597 62.308 63.100 -0.325 0.000 0.780 113 P CB 0.273 31.828 31.700 -0.242 0.000 0.898 114 V N 0.417 120.265 119.914 -0.109 0.000 2.732 114 V HA 0.409 4.526 4.120 -0.006 0.000 0.297 114 V C -2.364 173.695 176.094 -0.058 0.000 1.060 114 V CA -2.387 59.882 62.300 -0.053 0.000 1.038 114 V CB -0.137 31.638 31.823 -0.079 0.000 1.003 114 V HN 0.394 nan 8.190 nan 0.000 0.481 115 P HA 0.243 nan 4.420 nan 0.000 0.265 115 P C -0.804 176.379 177.300 -0.194 0.000 1.187 115 P CA 0.176 63.176 63.100 -0.167 0.000 0.766 115 P CB 0.290 31.933 31.700 -0.095 0.000 0.820 116 K N 2.159 122.400 120.400 -0.265 0.000 2.550 116 K HA 0.202 4.518 4.320 -0.006 0.000 0.252 116 K C -1.037 175.449 176.600 -0.189 0.000 0.943 116 K CA -0.516 55.664 56.287 -0.178 0.000 0.806 116 K CB 1.024 33.451 32.500 -0.121 0.000 1.289 116 K HN 0.328 nan 8.250 nan 0.000 0.435 117 D N 3.234 123.548 120.400 -0.143 0.000 2.708 117 D HA -0.185 4.451 4.640 -0.006 0.000 0.236 117 D C 0.633 176.848 176.300 -0.141 0.000 1.146 117 D CA 2.025 55.959 54.000 -0.111 0.000 0.662 117 D CB -1.205 39.549 40.800 -0.076 0.000 1.059 117 D HN 1.130 nan 8.370 nan 0.000 0.428 118 G N -0.492 108.175 108.800 -0.221 0.000 2.166 118 G HA2 -0.378 3.579 3.960 -0.006 0.000 0.260 118 G HA3 -0.378 3.579 3.960 -0.006 0.000 0.260 118 G C 0.183 174.866 174.900 -0.361 0.000 0.986 118 G CA 0.891 45.846 45.100 -0.242 0.000 0.683 118 G HN 0.499 nan 8.290 nan 0.000 0.527 119 K N -0.477 119.647 120.400 -0.461 0.000 2.274 119 K HA 0.657 4.973 4.320 -0.006 0.000 0.262 119 K C -0.787 175.511 176.600 -0.503 0.000 0.961 119 K CA -0.706 55.401 56.287 -0.299 0.000 0.833 119 K CB 1.194 33.630 32.500 -0.106 0.000 1.102 119 K HN 0.065 nan 8.250 nan 0.000 0.436 120 F N 0.606 120.601 119.950 0.075 0.000 2.458 120 F HA 0.382 4.905 4.527 -0.007 0.000 0.336 120 F C 1.061 176.952 175.800 0.152 0.000 1.114 120 F CA -0.807 57.242 58.000 0.082 0.000 0.987 120 F CB 1.754 40.791 39.000 0.061 0.000 1.130 120 F HN 0.547 nan 8.300 nan 0.000 0.458 121 G N 2.101 111.049 108.800 0.248 0.000 2.415 121 G HA2 0.424 4.380 3.960 -0.006 0.000 0.269 121 G HA3 0.424 4.380 3.960 -0.006 0.000 0.269 121 G C -1.637 173.517 174.900 0.424 0.000 1.209 121 G CA -0.185 45.066 45.100 0.252 0.000 0.835 121 G HN 0.687 nan 8.290 nan 0.000 0.534 122 Y N -1.119 119.421 120.300 0.399 0.000 2.625 122 Y HA 0.833 5.379 4.550 -0.007 0.000 0.338 122 Y C -0.504 175.597 175.900 0.334 0.000 1.123 122 Y CA -1.356 56.952 58.100 0.348 0.000 1.046 122 Y CB 1.622 40.160 38.460 0.129 0.000 1.299 122 Y HN 0.703 nan 8.280 nan 0.000 0.464 123 T N 0.882 115.519 114.554 0.138 0.000 2.853 123 T HA 0.517 4.863 4.350 -0.006 0.000 0.311 123 T C -1.990 172.727 174.700 0.029 0.000 1.307 123 T CA -0.993 60.992 62.100 -0.191 0.000 1.019 123 T CB 1.342 69.754 68.868 -0.761 0.000 1.264 123 T HN 0.859 nan 8.240 nan 0.000 0.497 124 N N 1.435 120.125 118.700 -0.017 0.000 2.321 124 N HA 0.765 5.502 4.740 -0.006 0.000 0.299 124 N C -1.230 174.314 175.510 0.057 0.000 1.048 124 N CA -0.772 52.279 53.050 0.002 0.000 0.836 124 N CB 1.616 40.098 38.487 -0.009 0.000 1.269 124 N HN 0.541 nan 8.380 nan 0.000 0.486 125 F N -1.462 118.437 119.950 -0.085 0.000 2.643 125 F HA 0.729 5.253 4.527 -0.006 0.000 0.314 125 F C -0.621 175.145 175.800 -0.057 0.000 1.096 125 F CA -1.038 56.915 58.000 -0.079 0.000 0.953 125 F CB 1.152 40.098 39.000 -0.089 0.000 1.345 125 F HN 0.278 nan 8.300 nan 0.000 0.468 126 T N -1.401 113.222 114.554 0.116 0.000 2.885 126 T HA 0.601 4.947 4.350 -0.006 0.000 0.285 126 T C -1.908 172.893 174.700 0.169 0.000 1.019 126 T CA -0.372 61.715 62.100 -0.023 0.000 1.010 126 T CB 1.930 70.763 68.868 -0.058 0.000 1.022 126 T HN 0.962 nan 8.240 nan 0.000 0.466 127 W N 2.246 123.400 121.300 -0.244 0.000 2.883 127 W HA 0.587 5.244 4.660 -0.005 0.000 0.335 127 W C -1.732 174.557 176.519 -0.384 0.000 1.083 127 W CA -1.324 55.924 57.345 -0.162 0.000 1.233 127 W CB 1.191 30.616 29.460 -0.059 0.000 1.412 127 W HN 0.914 nan 8.180 nan 0.000 0.490 128 H N 5.598 124.541 119.070 -0.212 0.000 2.418 128 H HA 0.342 4.895 4.556 -0.006 0.000 0.238 128 H C -2.005 172.994 175.328 -0.548 0.000 1.403 128 H CA -1.339 54.493 56.048 -0.361 0.000 1.419 128 H CB 0.453 30.134 29.762 -0.136 0.000 1.463 128 H HN 0.058 nan 8.280 nan 0.000 0.515 129 P HA 0.144 nan 4.420 nan 0.000 0.282 129 P C 0.249 177.346 177.300 -0.338 0.000 1.259 129 P CA -0.498 62.123 63.100 -0.799 0.000 0.826 129 P CB 1.971 32.689 31.700 -1.636 0.000 1.064 130 T N -0.209 114.291 114.554 -0.091 0.000 2.912 130 T HA 0.561 4.907 4.350 -0.006 0.000 0.280 130 T C -0.018 174.742 174.700 0.099 0.000 0.989 130 T CA -0.519 61.587 62.100 0.010 0.000 0.995 130 T CB 0.224 69.129 68.868 0.061 0.000 1.077 130 T HN 0.523 nan 8.240 nan 0.000 0.531 131 A N 1.115 123.977 122.820 0.069 0.000 2.540 131 A HA 0.576 4.893 4.320 -0.006 0.000 0.239 131 A C 0.899 178.552 177.584 0.115 0.000 1.061 131 A CA 0.581 52.670 52.037 0.087 0.000 0.758 131 A CB -0.993 18.031 19.000 0.039 0.000 0.991 131 A HN 1.535 nan 8.150 nan 0.000 0.502 132 G N 0.134 109.001 108.800 0.111 0.000 2.337 132 G HA2 0.542 4.498 3.960 -0.006 0.000 0.298 132 G HA3 0.542 4.498 3.960 -0.006 0.000 0.298 132 G C -0.547 174.275 174.900 -0.128 0.000 1.335 132 G CA -0.040 45.016 45.100 -0.072 0.000 0.875 132 G HN 1.727 nan 8.290 nan 0.000 0.579 133 T N -1.514 112.849 114.554 -0.319 0.000 2.794 133 T HA 0.792 5.139 4.350 -0.006 0.000 0.280 133 T C -0.870 173.525 174.700 -0.508 0.000 0.987 133 T CA -0.477 61.470 62.100 -0.254 0.000 0.993 133 T CB 1.436 70.207 68.868 -0.162 0.000 0.939 133 T HN 0.642 nan 8.240 nan 0.000 0.449 134 Y N 0.543 120.762 120.300 -0.135 0.000 2.665 134 Y HA 0.690 5.236 4.550 -0.006 0.000 0.336 134 Y C -0.897 174.732 175.900 -0.451 0.000 1.085 134 Y CA -1.537 56.511 58.100 -0.087 0.000 1.096 134 Y CB 1.785 40.317 38.460 0.119 0.000 1.301 134 Y HN 0.678 nan 8.280 nan 0.000 0.493 135 Y N -0.170 120.250 120.300 0.200 0.000 2.524 135 Y HA 0.453 5.000 4.550 -0.006 0.000 0.347 135 Y C -1.169 174.703 175.900 -0.046 0.000 1.005 135 Y CA -1.560 56.581 58.100 0.068 0.000 1.025 135 Y CB 1.685 40.186 38.460 0.068 0.000 1.275 135 Y HN 0.459 nan 8.280 nan 0.000 0.460 136 Y N 1.168 121.430 120.300 -0.064 0.000 2.331 136 Y HA 0.789 5.335 4.550 -0.006 0.000 0.338 136 Y C -0.827 174.872 175.900 -0.334 0.000 0.992 136 Y CA -1.673 56.098 58.100 -0.548 0.000 1.121 136 Y CB 0.822 38.611 38.460 -1.119 0.000 1.184 136 Y HN 0.391 nan 8.280 nan 0.000 0.469 137 V N 0.747 120.480 119.914 -0.303 0.000 3.078 137 V HA 0.639 4.755 4.120 -0.006 0.000 0.311 137 V C -0.707 175.434 176.094 0.078 0.000 1.138 137 V CA -1.356 60.917 62.300 -0.045 0.000 1.007 137 V CB 1.285 32.921 31.823 -0.311 0.000 1.045 137 V HN 1.195 nan 8.190 nan 0.000 0.432 138 C N 2.464 121.917 119.300 0.255 0.000 2.388 138 C HA 0.461 4.917 4.460 -0.006 0.000 0.362 138 C C 1.354 176.400 174.990 0.095 0.000 1.266 138 C CA -0.061 59.112 59.018 0.260 0.000 2.028 138 C CB 1.081 28.999 27.740 0.298 0.000 2.440 138 C HN 1.047 nan 8.230 nan 0.000 0.547 139 Q N 2.781 122.640 119.800 0.098 0.000 2.425 139 Q HA 0.199 4.535 4.340 -0.006 0.000 0.204 139 Q C 0.249 176.371 176.000 0.203 0.000 0.933 139 Q CA 0.340 56.186 55.803 0.073 0.000 0.939 139 Q CB 0.196 28.916 28.738 -0.031 0.000 1.044 139 Q HN 0.758 nan 8.270 nan 0.000 0.513 140 I N 3.647 124.347 120.570 0.217 0.000 2.741 140 I HA -0.031 4.135 4.170 -0.006 0.000 0.288 140 I C -2.074 173.938 176.117 -0.176 0.000 1.192 140 I CA -1.569 59.693 61.300 -0.063 0.000 1.426 140 I CB 0.207 37.863 38.000 -0.574 0.000 1.367 140 I HN -0.152 nan 8.210 nan 0.000 0.563 141 P HA -0.047 nan 4.420 nan 0.000 0.260 141 P C 0.843 178.150 177.300 0.012 0.000 1.172 141 P CA 0.904 63.993 63.100 -0.018 0.000 0.760 141 P CB 0.489 32.189 31.700 0.001 0.000 0.773 142 G N 2.121 110.969 108.800 0.081 0.000 2.268 142 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.240 142 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.240 142 G C 1.161 176.196 174.900 0.225 0.000 1.010 142 G CA 0.307 45.499 45.100 0.153 0.000 0.618 142 G HN 0.648 nan 8.290 nan 0.000 0.516 143 H N 0.477 119.544 119.070 -0.005 0.000 2.326 143 H HA 0.134 4.685 4.556 -0.008 0.000 0.301 143 H C 3.095 178.392 175.328 -0.052 0.000 1.081 143 H CA 1.276 57.270 56.048 -0.089 0.000 1.334 143 H CB 0.027 29.738 29.762 -0.084 0.000 1.385 143 H HN 0.571 nan 8.280 nan 0.000 0.504 144 A N 1.272 124.173 122.820 0.135 0.000 1.933 144 A HA -0.087 4.229 4.320 -0.006 0.000 0.218 144 A C 2.546 180.303 177.584 0.289 0.000 1.175 144 A CA 1.253 53.378 52.037 0.147 0.000 0.628 144 A CB -0.711 18.170 19.000 -0.199 0.000 0.814 144 A HN 0.461 nan 8.150 nan 0.000 0.444 145 A N -0.358 122.579 122.820 0.195 0.000 2.019 145 A HA -0.029 4.287 4.320 -0.006 0.000 0.219 145 A C 2.014 179.696 177.584 0.162 0.000 1.164 145 A CA 2.048 54.194 52.037 0.182 0.000 0.644 145 A CB -0.903 18.171 19.000 0.124 0.000 0.805 145 A HN 0.776 nan 8.150 nan 0.000 0.449 146 T N -5.180 109.444 114.554 0.117 0.000 3.176 146 T HA 0.481 4.828 4.350 -0.006 0.000 0.263 146 T C 1.006 175.699 174.700 -0.012 0.000 1.021 146 T CA 0.847 62.975 62.100 0.047 0.000 0.905 146 T CB 0.303 69.174 68.868 0.005 0.000 1.057 146 T HN 1.527 nan 8.240 nan 0.000 0.558 147 G N 1.277 110.125 108.800 0.080 0.000 2.192 147 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.193 147 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.193 147 G C 0.010 174.704 174.900 -0.343 0.000 0.999 147 G CA -0.199 44.822 45.100 -0.132 0.000 0.659 147 G HN 0.628 nan 8.290 nan 0.000 0.503 148 Q N 0.258 119.965 119.800 -0.155 0.000 2.844 148 Q HA 0.585 4.921 4.340 -0.006 0.000 0.235 148 Q C -0.347 175.699 176.000 0.076 0.000 1.336 148 Q CA -0.657 54.983 55.803 -0.272 0.000 1.026 148 Q CB -0.438 28.044 28.738 -0.427 0.000 1.513 148 Q HN 0.739 nan 8.270 nan 0.000 0.577 149 F N -1.881 118.090 119.950 0.035 0.000 2.719 149 F HA 0.854 5.376 4.527 -0.007 0.000 0.309 149 F C -0.657 175.028 175.800 -0.191 0.000 1.138 149 F CA -0.930 57.065 58.000 -0.010 0.000 0.943 149 F CB 0.655 39.684 39.000 0.049 0.000 1.304 149 F HN 0.065 nan 8.300 nan 0.000 0.445 150 G N 0.862 109.325 108.800 -0.563 0.000 2.708 150 G HA2 0.562 4.519 3.960 -0.006 0.000 0.289 150 G HA3 0.562 4.519 3.960 -0.006 0.000 0.289 150 G C -2.422 172.279 174.900 -0.332 0.000 1.416 150 G CA -1.263 43.455 45.100 -0.637 0.000 0.829 150 G HN 0.876 nan 8.290 nan 0.000 0.480 151 K N -0.362 120.049 120.400 0.018 0.000 2.123 151 K HA 0.733 5.050 4.320 -0.006 0.000 0.259 151 K C -0.922 175.742 176.600 0.107 0.000 0.960 151 K CA -0.697 55.557 56.287 -0.055 0.000 0.872 151 K CB 1.286 33.792 32.500 0.010 0.000 1.079 151 K HN 0.346 nan 8.250 nan 0.000 0.440 152 I N 3.473 124.062 120.570 0.032 0.000 2.499 152 I HA 0.245 4.411 4.170 -0.006 0.000 0.288 152 I C -1.074 175.145 176.117 0.169 0.000 1.048 152 I CA -1.162 60.262 61.300 0.208 0.000 1.062 152 I CB 2.129 40.339 38.000 0.350 0.000 1.238 152 I HN 0.239 nan 8.210 nan 0.000 0.426 153 V N 7.055 127.064 119.914 0.160 0.000 2.357 153 V HA 0.376 4.492 4.120 -0.006 0.000 0.284 153 V C -0.110 176.074 176.094 0.151 0.000 1.018 153 V CA -0.668 61.709 62.300 0.129 0.000 0.841 153 V CB 1.924 33.794 31.823 0.079 0.000 0.991 153 V HN 0.398 nan 8.190 nan 0.000 0.437 154 V N 6.130 126.151 119.914 0.179 0.000 2.347 154 V HA 0.586 4.703 4.120 -0.006 0.000 0.280 154 V C 0.079 176.218 176.094 0.075 0.000 1.021 154 V CA -0.463 61.904 62.300 0.111 0.000 0.847 154 V CB 1.319 33.212 31.823 0.117 0.000 0.990 154 V HN 0.895 nan 8.190 nan 0.000 0.444 155 K N 0.000 120.424 120.400 0.040 0.000 2.780 155 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 155 K CA 0.000 56.304 56.287 0.029 0.000 0.838 155 K CB 0.000 32.519 32.500 0.032 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543