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 2j1t_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLNIAYAKPT TQSSVDYNGD PNRAVDGNRN GNFNSGSVTH TRADNPSWWE DATA SEQUENCE VDLKKMDKVG LVKIYNRTDA ETQRLSNFDV ILYDNNRNEV AKKHVNNLSG DATA SEQUENCE ESVSLDFKEK GARYIKVKLL TSGVPLSLAE VEVFRES 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.724 175.510 0.357 0.000 1.280 15 N CA 0.000 53.139 53.050 0.148 0.000 0.885 15 N CB 0.000 38.556 38.487 0.116 0.000 1.341 16 L N 2.255 123.665 121.223 0.311 0.000 2.278 16 L HA 0.435 4.781 4.340 0.010 0.000 0.287 16 L C -0.419 176.536 176.870 0.141 0.000 1.072 16 L CA -0.244 54.717 54.840 0.201 0.000 0.819 16 L CB 0.047 42.177 42.059 0.119 0.000 1.176 16 L HN 0.592 nan 8.230 nan 0.000 0.435 17 N N 5.096 123.794 118.700 -0.003 0.000 2.400 17 N HA 0.007 4.753 4.740 0.010 0.000 0.267 17 N C 0.975 176.407 175.510 -0.130 0.000 1.208 17 N CA 0.066 52.897 53.050 -0.366 0.000 0.951 17 N CB 0.171 38.497 38.487 -0.268 0.000 1.227 17 N HN 0.716 nan 8.380 nan 0.000 0.488 18 I N 0.581 121.066 120.570 -0.141 0.000 3.428 18 I HA 0.166 4.342 4.170 0.010 0.000 0.286 18 I C 1.319 177.426 176.117 -0.017 0.000 1.287 18 I CA 0.268 61.547 61.300 -0.035 0.000 1.396 18 I CB 0.016 38.001 38.000 -0.025 0.000 1.062 18 I HN 0.346 nan 8.210 nan 0.000 0.471 19 A N 0.676 123.480 122.820 -0.027 0.000 2.072 19 A HA -0.012 4.314 4.320 0.010 0.000 0.216 19 A C 1.120 178.750 177.584 0.077 0.000 1.156 19 A CA -0.085 51.975 52.037 0.038 0.000 0.701 19 A CB -0.634 18.415 19.000 0.082 0.000 0.816 19 A HN 0.609 nan 8.150 nan 0.000 0.458 20 Y N 0.605 120.890 120.300 -0.025 0.000 2.721 20 Y HA 0.184 4.736 4.550 0.003 0.000 0.329 20 Y C 1.130 177.035 175.900 0.008 0.000 1.211 20 Y CA 0.169 58.266 58.100 -0.005 0.000 1.512 20 Y CB 0.219 38.667 38.460 -0.020 0.000 1.249 20 Y HN 0.733 nan 8.280 nan 0.000 0.549 21 A N 3.180 125.599 122.820 -0.669 0.000 2.945 21 A HA -0.246 4.080 4.320 0.010 0.000 0.263 21 A C 0.564 178.000 177.584 -0.248 0.000 1.293 21 A CA 1.027 52.710 52.037 -0.589 0.000 0.944 21 A CB -1.927 16.542 19.000 -0.885 0.000 1.093 21 A HN 0.605 nan 8.150 nan 0.000 0.786 22 K N -0.320 119.998 120.400 -0.135 0.000 2.168 22 K HA 0.454 4.780 4.320 0.010 0.000 0.258 22 K C -2.561 174.003 176.600 -0.060 0.000 1.010 22 K CA -1.900 54.342 56.287 -0.076 0.000 0.929 22 K CB -0.091 32.382 32.500 -0.044 0.000 0.998 22 K HN 0.213 nan 8.250 nan 0.000 0.479 23 P HA 0.025 nan 4.420 nan 0.000 0.265 23 P C -0.513 176.743 177.300 -0.072 0.000 1.193 23 P CA 0.184 63.256 63.100 -0.047 0.000 0.765 23 P CB 0.435 32.116 31.700 -0.032 0.000 0.823 24 T N -0.986 113.518 114.554 -0.084 0.000 2.906 24 T HA 0.824 5.180 4.350 0.010 0.000 0.295 24 T C -0.503 174.105 174.700 -0.153 0.000 1.075 24 T CA -0.700 61.276 62.100 -0.208 0.000 1.005 24 T CB 1.746 70.517 68.868 -0.161 0.000 1.136 24 T HN 0.454 nan 8.240 nan 0.000 0.498 25 T N -1.032 113.388 114.554 -0.223 0.000 2.841 25 T HA 0.820 5.176 4.350 0.010 0.000 0.296 25 T C -1.142 173.473 174.700 -0.142 0.000 1.166 25 T CA -0.896 61.157 62.100 -0.078 0.000 1.007 25 T CB 2.172 71.093 68.868 0.087 0.000 1.253 25 T HN 1.146 nan 8.240 nan 0.000 0.511 26 Q N -0.327 119.330 119.800 -0.238 0.000 2.707 26 Q HA 0.569 4.915 4.340 0.010 0.000 0.307 26 Q C 0.575 175.888 176.000 -1.144 0.000 0.934 26 Q CA -0.593 54.826 55.803 -0.640 0.000 0.753 26 Q CB 0.849 29.495 28.738 -0.155 0.000 1.478 26 Q HN 0.638 nan 8.270 nan 0.000 0.458 27 S N -0.165 114.642 115.700 -1.488 0.000 2.402 27 S HA 0.039 4.516 4.470 0.010 0.000 0.229 27 S C 0.718 175.050 174.600 -0.446 0.000 1.021 27 S CA 0.870 58.347 58.200 -1.205 0.000 0.974 27 S CB -0.436 62.114 63.200 -1.083 0.000 0.800 27 S HN 0.910 nan 8.310 nan 0.000 0.484 28 S N -1.232 114.277 115.700 -0.318 0.000 2.656 28 S HA 0.607 5.083 4.470 0.010 0.000 0.265 28 S C -1.511 173.038 174.600 -0.085 0.000 1.132 28 S CA -0.925 57.186 58.200 -0.148 0.000 0.819 28 S CB 1.236 64.377 63.200 -0.099 0.000 1.119 28 S HN 0.310 nan 8.310 nan 0.000 0.476 29 V N 1.253 121.141 119.914 -0.044 0.000 2.656 29 V HA 0.795 4.921 4.120 0.010 0.000 0.307 29 V C -1.105 174.973 176.094 -0.026 0.000 1.051 29 V CA -0.341 61.960 62.300 0.001 0.000 0.893 29 V CB 1.697 33.528 31.823 0.013 0.000 0.999 29 V HN 0.989 nan 8.190 nan 0.000 0.426 30 D N 1.229 121.623 120.400 -0.010 0.000 2.581 30 D HA 0.504 5.151 4.640 0.010 0.000 0.232 30 D C -0.423 175.838 176.300 -0.066 0.000 1.143 30 D CA -0.458 53.443 54.000 -0.165 0.000 0.881 30 D CB 1.431 42.077 40.800 -0.256 0.000 1.500 30 D HN 0.538 nan 8.370 nan 0.000 0.458 31 Y N 1.267 121.484 120.300 -0.139 0.000 3.721 31 Y HA -0.334 4.222 4.550 0.010 0.000 0.218 31 Y C 0.871 176.872 175.900 0.169 0.000 1.188 31 Y CA 0.592 58.678 58.100 -0.023 0.000 1.607 31 Y CB -1.906 36.442 38.460 -0.186 0.000 1.496 31 Y HN 0.476 nan 8.280 nan 0.000 0.626 32 N N -2.421 116.378 118.700 0.166 0.000 2.708 32 N HA -0.180 4.567 4.740 0.010 0.000 0.251 32 N C 0.694 176.312 175.510 0.181 0.000 1.123 32 N CA 1.306 54.439 53.050 0.137 0.000 0.739 32 N CB -1.188 37.362 38.487 0.105 0.000 1.113 32 N HN 0.795 nan 8.380 nan 0.000 0.561 33 G N 0.484 109.463 108.800 0.299 0.000 3.213 33 G HA2 0.123 4.089 3.960 0.010 0.000 0.263 33 G HA3 0.123 4.089 3.960 0.010 0.000 0.263 33 G C 0.073 175.098 174.900 0.207 0.000 0.829 33 G CA -0.317 44.982 45.100 0.332 0.000 1.983 33 G HN 0.163 nan 8.290 nan 0.000 0.616 34 D N 1.929 122.408 120.400 0.132 0.000 2.423 34 D HA 0.024 4.671 4.640 0.010 0.000 0.238 34 D C -1.029 175.364 176.300 0.154 0.000 1.142 34 D CA -1.138 52.928 54.000 0.110 0.000 0.884 34 D CB 1.855 42.698 40.800 0.071 0.000 1.199 34 D HN 0.150 nan 8.370 nan 0.000 0.438 35 P HA -0.160 nan 4.420 nan 0.000 0.222 35 P C 0.831 178.360 177.300 0.382 0.000 1.147 35 P CA 0.952 64.271 63.100 0.364 0.000 0.790 35 P CB 0.149 31.982 31.700 0.222 0.000 0.780 36 N N 0.885 119.700 118.700 0.192 0.000 2.430 36 N HA -0.177 4.569 4.740 0.010 0.000 0.186 36 N C 1.600 177.188 175.510 0.129 0.000 1.032 36 N CA 1.078 54.214 53.050 0.142 0.000 0.893 36 N CB -1.259 37.263 38.487 0.058 0.000 0.957 36 N HN 0.169 nan 8.380 nan 0.000 0.442 37 R N -0.207 120.362 120.500 0.116 0.000 2.189 37 R HA 0.121 4.468 4.340 0.010 0.000 0.223 37 R C 1.768 178.094 176.300 0.043 0.000 1.092 37 R CA 1.149 57.282 56.100 0.054 0.000 0.989 37 R CB -0.249 30.060 30.300 0.015 0.000 0.876 37 R HN 0.382 nan 8.270 nan 0.000 0.457 38 A N 0.713 123.581 122.820 0.081 0.000 2.238 38 A HA 0.007 4.333 4.320 0.010 0.000 0.208 38 A C 1.506 179.147 177.584 0.095 0.000 1.177 38 A CA 0.676 52.696 52.037 -0.027 0.000 0.804 38 A CB 0.240 18.994 19.000 -0.411 0.000 0.823 38 A HN 0.203 nan 8.150 nan 0.000 0.482 39 V N -2.600 117.420 119.914 0.176 0.000 2.991 39 V HA 0.213 4.339 4.120 0.010 0.000 0.355 39 V C 0.310 176.487 176.094 0.138 0.000 1.384 39 V CA 0.346 62.748 62.300 0.169 0.000 1.171 39 V CB -0.002 31.925 31.823 0.174 0.000 1.190 39 V HN 0.393 nan 8.190 nan 0.000 0.540 40 D N 0.621 121.102 120.400 0.134 0.000 2.339 40 D HA 0.236 4.882 4.640 0.010 0.000 0.217 40 D C 1.668 178.135 176.300 0.279 0.000 1.050 40 D CA 0.635 54.736 54.000 0.169 0.000 0.856 40 D CB 0.385 41.231 40.800 0.076 0.000 0.922 40 D HN 0.924 nan 8.370 nan 0.000 0.518 41 G N 0.346 109.294 108.800 0.245 0.000 2.184 41 G HA2 -0.311 3.655 3.960 0.010 0.000 0.264 41 G HA3 -0.311 3.655 3.960 0.010 0.000 0.264 41 G C 0.042 174.912 174.900 -0.051 0.000 0.975 41 G CA 0.142 45.268 45.100 0.043 0.000 0.642 41 G HN 0.601 nan 8.290 nan 0.000 0.536 42 N N -0.051 118.622 118.700 -0.044 0.000 2.446 42 N HA 0.489 5.235 4.740 0.010 0.000 0.265 42 N C 1.185 176.602 175.510 -0.155 0.000 0.975 42 N CA -0.847 52.151 53.050 -0.087 0.000 0.928 42 N CB 0.719 39.174 38.487 -0.054 0.000 1.160 42 N HN 0.311 nan 8.380 nan 0.000 0.495 43 R N 1.904 122.269 120.500 -0.226 0.000 2.310 43 R HA 0.116 4.463 4.340 0.010 0.000 0.202 43 R C 0.235 176.432 176.300 -0.172 0.000 0.933 43 R CA -0.147 55.740 56.100 -0.355 0.000 1.054 43 R CB -0.228 29.727 30.300 -0.576 0.000 0.985 43 R HN 0.577 nan 8.270 nan 0.000 0.489 44 N N 0.499 119.135 118.700 -0.106 0.000 2.301 44 N HA -0.092 4.655 4.740 0.010 0.000 0.267 44 N C 0.911 176.395 175.510 -0.044 0.000 1.304 44 N CA -0.166 52.849 53.050 -0.058 0.000 0.851 44 N CB 0.674 39.127 38.487 -0.057 0.000 1.070 44 N HN 0.236 nan 8.380 nan 0.000 0.483 45 G N 2.901 111.695 108.800 -0.010 0.000 3.042 45 G HA2 -0.102 3.864 3.960 0.010 0.000 0.212 45 G HA3 -0.102 3.864 3.960 0.010 0.000 0.212 45 G C 0.415 175.328 174.900 0.023 0.000 1.166 45 G CA -0.285 44.822 45.100 0.011 0.000 0.767 45 G HN 0.668 nan 8.290 nan 0.000 0.546 46 N N 0.067 118.773 118.700 0.011 0.000 2.420 46 N HA 0.152 4.898 4.740 0.010 0.000 0.262 46 N C 0.931 176.458 175.510 0.028 0.000 1.144 46 N CA -0.524 52.543 53.050 0.029 0.000 0.952 46 N CB 0.327 38.819 38.487 0.009 0.000 1.081 46 N HN 0.064 nan 8.380 nan 0.000 0.480 47 F N 4.090 124.023 119.950 -0.029 0.000 2.120 47 F HA -0.250 4.283 4.527 0.010 0.000 0.300 47 F C 1.505 177.298 175.800 -0.011 0.000 1.095 47 F CA 1.695 59.683 58.000 -0.021 0.000 1.249 47 F CB -0.025 38.958 39.000 -0.029 0.000 0.995 47 F HN 0.624 nan 8.300 nan 0.000 0.480 48 N N -0.399 118.317 118.700 0.027 0.000 2.519 48 N HA -0.151 4.595 4.740 0.010 0.000 0.186 48 N C 1.899 177.347 175.510 -0.102 0.000 1.062 48 N CA 1.009 54.041 53.050 -0.031 0.000 0.910 48 N CB -0.285 38.225 38.487 0.039 0.000 0.958 48 N HN 0.379 nan 8.380 nan 0.000 0.445 49 S N -0.734 114.895 115.700 -0.119 0.000 2.447 49 S HA 0.039 4.515 4.470 0.010 0.000 0.233 49 S C 1.749 176.260 174.600 -0.149 0.000 1.006 49 S CA 0.822 58.957 58.200 -0.109 0.000 0.957 49 S CB -0.319 62.830 63.200 -0.085 0.000 0.773 49 S HN 0.422 nan 8.310 nan 0.000 0.507 50 G N 0.133 108.776 108.800 -0.262 0.000 2.157 50 G HA2 -0.259 3.707 3.960 0.010 0.000 0.248 50 G HA3 -0.259 3.707 3.960 0.010 0.000 0.248 50 G C 0.717 175.490 174.900 -0.212 0.000 0.979 50 G CA 0.478 45.419 45.100 -0.267 0.000 0.650 50 G HN 0.721 nan 8.290 nan 0.000 0.529 51 S N -0.763 114.822 115.700 -0.192 0.000 2.577 51 S HA 0.529 5.005 4.470 0.010 0.000 0.219 51 S C 0.636 175.170 174.600 -0.111 0.000 0.962 51 S CA 0.619 58.746 58.200 -0.120 0.000 0.921 51 S CB 0.186 63.330 63.200 -0.093 0.000 0.789 51 S HN 0.604 nan 8.310 nan 0.000 0.497 52 V N 2.633 122.451 119.914 -0.160 0.000 2.495 52 V HA 0.428 4.554 4.120 0.010 0.000 0.298 52 V C 0.558 176.687 176.094 0.059 0.000 1.031 52 V CA -0.905 61.366 62.300 -0.048 0.000 0.871 52 V CB 1.493 33.345 31.823 0.049 0.000 0.988 52 V HN 0.466 nan 8.190 nan 0.000 0.432 53 T N 0.710 115.317 114.554 0.088 0.000 2.788 53 T HA 0.475 4.831 4.350 0.010 0.000 0.287 53 T C -0.429 174.463 174.700 0.320 0.000 1.007 53 T CA -0.280 61.926 62.100 0.176 0.000 1.005 53 T CB 1.095 70.014 68.868 0.085 0.000 1.012 53 T HN 0.751 nan 8.240 nan 0.000 0.530 54 H N 0.217 119.413 119.070 0.210 0.000 3.137 54 H HA 0.339 4.902 4.556 0.010 0.000 0.336 54 H C -0.478 174.903 175.328 0.089 0.000 1.055 54 H CA -0.303 55.834 56.048 0.147 0.000 1.349 54 H CB 1.657 31.531 29.762 0.186 0.000 1.939 54 H HN 1.114 nan 8.280 nan 0.000 0.487 55 T N 1.470 116.192 114.554 0.281 0.000 2.897 55 T HA 0.626 4.982 4.350 0.010 0.000 0.278 55 T C 0.847 175.662 174.700 0.192 0.000 0.981 55 T CA -0.960 61.225 62.100 0.141 0.000 0.973 55 T CB 1.774 70.638 68.868 -0.007 0.000 1.092 55 T HN 0.488 nan 8.240 nan 0.000 0.543 56 R N -0.169 120.361 120.500 0.050 0.000 2.783 56 R HA 0.520 4.866 4.340 0.010 0.000 0.276 56 R C 0.427 176.755 176.300 0.047 0.000 1.223 56 R CA -0.402 55.717 56.100 0.030 0.000 1.173 56 R CB 0.003 30.290 30.300 -0.022 0.000 1.157 56 R HN 0.805 nan 8.270 nan 0.000 0.600 57 A N 1.928 124.770 122.820 0.037 0.000 2.922 57 A HA 0.106 4.432 4.320 0.010 0.000 0.298 57 A C -0.657 176.943 177.584 0.027 0.000 1.588 57 A CA -0.382 51.678 52.037 0.038 0.000 1.288 57 A CB -0.499 18.524 19.000 0.039 0.000 1.130 57 A HN 0.476 nan 8.150 nan 0.000 0.557 58 D N 0.417 120.831 120.400 0.023 0.000 2.506 58 D HA 0.147 4.793 4.640 0.010 0.000 0.272 58 D C 0.032 176.367 176.300 0.059 0.000 1.214 58 D CA -0.302 53.713 54.000 0.026 0.000 1.067 58 D CB 0.650 41.444 40.800 -0.009 0.000 1.117 58 D HN 0.582 nan 8.370 nan 0.000 0.578 59 N N 0.792 119.540 118.700 0.081 0.000 2.791 59 N HA 0.213 4.960 4.740 0.010 0.000 0.265 59 N C -2.620 172.970 175.510 0.133 0.000 1.580 59 N CA -1.031 52.074 53.050 0.092 0.000 0.809 59 N CB 0.915 39.443 38.487 0.069 0.000 1.178 59 N HN 0.165 nan 8.380 nan 0.000 0.499 60 P HA 0.388 nan 4.420 nan 0.000 0.288 60 P C -0.494 176.931 177.300 0.208 0.000 1.297 60 P CA -0.367 62.837 63.100 0.173 0.000 0.864 60 P CB 1.329 33.142 31.700 0.188 0.000 1.237 61 S N 0.516 116.295 115.700 0.132 0.000 2.564 61 S HA 0.460 4.937 4.470 0.010 0.000 0.278 61 S C -0.236 174.476 174.600 0.187 0.000 1.333 61 S CA -0.329 57.900 58.200 0.049 0.000 1.048 61 S CB -0.145 63.064 63.200 0.015 0.000 0.900 61 S HN 0.572 nan 8.310 nan 0.000 0.505 62 W N 0.985 122.361 121.300 0.127 0.000 3.066 62 W HA 0.622 5.287 4.660 0.009 0.000 0.330 62 W C -2.296 174.370 176.519 0.245 0.000 1.253 62 W CA -1.265 56.182 57.345 0.171 0.000 1.187 62 W CB 0.753 30.296 29.460 0.138 0.000 1.434 62 W HN 0.730 nan 8.180 nan 0.000 0.572 63 W N 2.244 123.815 121.300 0.453 0.000 3.127 63 W HA 0.583 5.247 4.660 0.006 0.000 0.330 63 W C -1.821 174.965 176.519 0.446 0.000 1.187 63 W CA -0.560 56.977 57.345 0.321 0.000 1.198 63 W CB 2.175 31.712 29.460 0.129 0.000 1.408 63 W HN 0.576 nan 8.180 nan 0.000 0.529 64 E N 3.770 123.682 120.200 -0.479 0.000 2.343 64 E HA 0.514 4.870 4.350 0.010 0.000 0.278 64 E C -2.234 173.759 176.600 -1.012 0.000 0.910 64 E CA -0.836 55.277 56.400 -0.478 0.000 0.757 64 E CB 2.588 32.242 29.700 -0.076 0.000 1.218 64 E HN 0.353 nan 8.360 nan 0.000 0.435 65 V N 2.712 122.220 119.914 -0.677 0.000 2.581 65 V HA 0.434 4.560 4.120 0.010 0.000 0.303 65 V C -1.302 174.757 176.094 -0.058 0.000 1.041 65 V CA -0.431 61.654 62.300 -0.358 0.000 0.907 65 V CB 1.884 33.627 31.823 -0.134 0.000 0.994 65 V HN 0.754 nan 8.190 nan 0.000 0.442 66 D N 4.632 125.010 120.400 -0.037 0.000 2.392 66 D HA 0.309 4.955 4.640 0.010 0.000 0.228 66 D C 0.806 177.027 176.300 -0.132 0.000 1.074 66 D CA -0.205 53.761 54.000 -0.055 0.000 0.838 66 D CB 1.487 42.311 40.800 0.040 0.000 1.067 66 D HN 0.520 nan 8.370 nan 0.000 0.511 67 L N 3.388 124.494 121.223 -0.194 0.000 2.551 67 L HA 0.002 4.348 4.340 0.010 0.000 0.228 67 L C 1.483 178.267 176.870 -0.143 0.000 1.153 67 L CA 0.284 55.040 54.840 -0.140 0.000 0.851 67 L CB -0.334 41.648 42.059 -0.129 0.000 0.959 67 L HN 0.565 nan 8.230 nan 0.000 0.451 68 K N -0.549 119.736 120.400 -0.192 0.000 3.578 68 K HA -0.207 4.119 4.320 0.010 0.000 0.270 68 K C 0.160 176.674 176.600 -0.143 0.000 1.003 68 K CA 1.731 57.932 56.287 -0.145 0.000 1.128 68 K CB -0.968 31.482 32.500 -0.085 0.000 1.341 68 K HN 0.504 nan 8.250 nan 0.000 0.499 69 K N -0.477 119.830 120.400 -0.155 0.000 2.548 69 K HA 0.473 4.799 4.320 0.010 0.000 0.282 69 K C -0.526 175.993 176.600 -0.135 0.000 1.006 69 K CA -1.165 55.047 56.287 -0.125 0.000 0.892 69 K CB 0.974 33.430 32.500 -0.073 0.000 1.499 69 K HN -0.205 nan 8.250 nan 0.000 0.433 70 M N 2.045 121.587 119.600 -0.098 0.000 2.252 70 M HA 0.120 4.606 4.480 0.010 0.000 0.348 70 M C -0.428 175.839 176.300 -0.055 0.000 1.334 70 M CA 0.813 56.069 55.300 -0.074 0.000 1.071 70 M CB -0.312 32.263 32.600 -0.042 0.000 1.763 70 M HN 0.712 nan 8.290 nan 0.000 0.452 71 D N 2.116 122.485 120.400 -0.051 0.000 2.732 71 D HA 0.459 5.105 4.640 0.010 0.000 0.292 71 D C -1.008 175.285 176.300 -0.012 0.000 1.135 71 D CA -0.475 53.508 54.000 -0.028 0.000 1.071 71 D CB 1.828 42.607 40.800 -0.034 0.000 1.457 71 D HN 0.234 nan 8.370 nan 0.000 0.547 72 K N 0.593 120.999 120.400 0.009 0.000 2.206 72 K HA 0.473 4.799 4.320 0.010 0.000 0.264 72 K C -0.859 175.769 176.600 0.046 0.000 0.967 72 K CA -0.716 55.588 56.287 0.029 0.000 0.844 72 K CB 1.951 34.475 32.500 0.040 0.000 1.099 72 K HN 0.143 nan 8.250 nan 0.000 0.441 73 V N 2.681 122.629 119.914 0.057 0.000 2.334 73 V HA 0.341 4.467 4.120 0.010 0.000 0.281 73 V C 0.898 177.097 176.094 0.174 0.000 1.016 73 V CA -0.465 61.888 62.300 0.088 0.000 0.832 73 V CB 1.176 33.001 31.823 0.004 0.000 0.999 73 V HN 0.981 nan 8.190 nan 0.000 0.439 74 G N 3.994 112.911 108.800 0.195 0.000 2.992 74 G HA2 0.314 4.281 3.960 0.010 0.000 0.195 74 G HA3 0.314 4.281 3.960 0.010 0.000 0.195 74 G C -0.087 174.971 174.900 0.263 0.000 2.032 74 G CA -0.335 44.889 45.100 0.206 0.000 0.831 74 G HN 0.430 nan 8.290 nan 0.000 0.647 75 L N 0.953 122.336 121.223 0.265 0.000 2.410 75 L HA 0.472 4.818 4.340 0.010 0.000 0.273 75 L C -0.264 176.843 176.870 0.395 0.000 1.152 75 L CA -0.151 54.860 54.840 0.284 0.000 0.855 75 L CB 1.412 43.600 42.059 0.216 0.000 1.129 75 L HN 0.023 nan 8.230 nan 0.000 0.463 76 V N 5.409 125.530 119.914 0.346 0.000 2.448 76 V HA 0.459 4.585 4.120 0.010 0.000 0.295 76 V C -0.254 175.996 176.094 0.259 0.000 1.025 76 V CA -0.959 61.538 62.300 0.328 0.000 0.859 76 V CB 1.622 33.680 31.823 0.391 0.000 0.988 76 V HN 0.629 nan 8.190 nan 0.000 0.431 77 K N 5.944 126.497 120.400 0.256 0.000 2.358 77 K HA 0.676 5.002 4.320 0.010 0.000 0.260 77 K C -1.207 175.447 176.600 0.089 0.000 0.956 77 K CA -0.500 55.860 56.287 0.121 0.000 0.834 77 K CB 2.434 35.046 32.500 0.187 0.000 1.102 77 K HN 0.522 nan 8.250 nan 0.000 0.431 78 I N 3.683 124.224 120.570 -0.048 0.000 2.355 78 I HA 0.278 4.455 4.170 0.010 0.000 0.288 78 I C -0.931 175.108 176.117 -0.130 0.000 0.999 78 I CA -0.925 60.371 61.300 -0.005 0.000 1.163 78 I CB 0.725 38.760 38.000 0.058 0.000 1.316 78 I HN 0.466 nan 8.210 nan 0.000 0.454 79 Y N 4.616 124.882 120.300 -0.055 0.000 2.331 79 Y HA 0.331 4.886 4.550 0.007 0.000 0.338 79 Y C 0.459 176.306 175.900 -0.090 0.000 0.992 79 Y CA -0.580 57.491 58.100 -0.049 0.000 1.121 79 Y CB 1.218 39.656 38.460 -0.037 0.000 1.184 79 Y HN 0.511 nan 8.280 nan 0.000 0.469 80 N N 2.272 121.004 118.700 0.055 0.000 2.463 80 N HA 0.201 4.948 4.740 0.010 0.000 0.270 80 N C -0.381 175.132 175.510 0.005 0.000 1.205 80 N CA -0.664 52.376 53.050 -0.016 0.000 0.974 80 N CB 0.771 39.241 38.487 -0.028 0.000 1.197 80 N HN 0.683 nan 8.380 nan 0.000 0.504 81 R N -0.526 119.957 120.500 -0.027 0.000 2.698 81 R HA 0.008 4.354 4.340 0.010 0.000 0.266 81 R C 0.671 176.972 176.300 0.002 0.000 1.026 81 R CA 0.890 56.988 56.100 -0.004 0.000 1.102 81 R CB 0.263 30.549 30.300 -0.024 0.000 0.978 81 R HN 0.824 nan 8.270 nan 0.000 0.436 82 T N -1.878 112.686 114.554 0.017 0.000 2.954 82 T HA -0.021 4.336 4.350 0.010 0.000 0.252 82 T C 1.040 175.747 174.700 0.012 0.000 0.983 82 T CA 0.174 62.283 62.100 0.015 0.000 0.941 82 T CB 0.095 68.977 68.868 0.023 0.000 1.141 82 T HN 0.759 nan 8.240 nan 0.000 0.500 83 D N 2.398 122.810 120.400 0.020 0.000 2.234 83 D HA 0.294 4.941 4.640 0.010 0.000 0.205 83 D C 0.773 177.074 176.300 0.001 0.000 0.962 83 D CA 0.543 54.553 54.000 0.017 0.000 0.855 83 D CB 0.134 40.955 40.800 0.035 0.000 0.951 83 D HN 0.656 nan 8.370 nan 0.000 0.500 84 A N -0.475 122.338 122.820 -0.012 0.000 2.597 84 A HA 0.378 4.705 4.320 0.010 0.000 0.292 84 A C -0.704 176.851 177.584 -0.049 0.000 1.057 84 A CA -0.460 51.559 52.037 -0.031 0.000 0.674 84 A CB 0.973 19.947 19.000 -0.044 0.000 1.278 84 A HN -0.036 nan 8.150 nan 0.000 0.416 85 E N -0.005 120.167 120.200 -0.048 0.000 2.476 85 E HA -0.233 4.124 4.350 0.010 0.000 0.251 85 E C 1.090 177.655 176.600 -0.058 0.000 1.130 85 E CA 1.362 57.728 56.400 -0.057 0.000 0.736 85 E CB -2.459 27.188 29.700 -0.087 0.000 1.298 85 E HN 1.292 nan 8.360 nan 0.000 0.400 86 T N -2.050 112.480 114.554 -0.039 0.000 2.915 86 T HA -0.231 4.125 4.350 0.010 0.000 0.269 86 T C 1.716 176.400 174.700 -0.027 0.000 1.071 86 T CA 1.372 63.452 62.100 -0.034 0.000 1.132 86 T CB -0.041 68.817 68.868 -0.018 0.000 0.878 86 T HN 0.301 nan 8.240 nan 0.000 0.479 87 Q N 1.912 121.702 119.800 -0.017 0.000 2.364 87 Q HA -0.079 4.267 4.340 0.010 0.000 0.207 87 Q C 2.029 178.028 176.000 -0.002 0.000 0.970 87 Q CA 0.966 56.768 55.803 -0.001 0.000 0.888 87 Q CB -0.598 28.142 28.738 0.004 0.000 0.951 87 Q HN 0.586 nan 8.270 nan 0.000 0.469 88 R N 0.099 120.582 120.500 -0.030 0.000 2.091 88 R HA -0.026 4.321 4.340 0.010 0.000 0.238 88 R C 0.801 177.075 176.300 -0.042 0.000 1.136 88 R CA 0.799 56.877 56.100 -0.038 0.000 0.959 88 R CB -0.338 29.915 30.300 -0.078 0.000 0.856 88 R HN 0.157 nan 8.270 nan 0.000 0.437 89 L N 1.952 123.126 121.223 -0.081 0.000 2.395 89 L HA 0.091 4.437 4.340 0.010 0.000 0.268 89 L C -0.626 176.271 176.870 0.045 0.000 1.223 89 L CA 0.337 55.084 54.840 -0.156 0.000 1.093 89 L CB -0.093 41.814 42.059 -0.254 0.000 1.349 89 L HN 0.101 nan 8.230 nan 0.000 0.427 90 S N 1.485 117.300 115.700 0.193 0.000 2.588 90 S HA 0.452 4.928 4.470 0.010 0.000 0.269 90 S C -0.147 174.668 174.600 0.358 0.000 1.157 90 S CA -0.807 57.577 58.200 0.307 0.000 0.824 90 S CB 1.103 64.385 63.200 0.137 0.000 1.126 90 S HN 0.455 nan 8.310 nan 0.000 0.464 91 N N 0.110 118.940 118.700 0.218 0.000 2.671 91 N HA -0.164 4.582 4.740 0.010 0.000 0.261 91 N C -0.692 175.052 175.510 0.391 0.000 1.053 91 N CA 1.257 54.447 53.050 0.232 0.000 0.732 91 N CB -1.875 36.745 38.487 0.222 0.000 0.887 91 N HN 0.964 nan 8.380 nan 0.000 0.546 92 F N -1.377 118.636 119.950 0.105 0.000 2.613 92 F HA 0.784 5.316 4.527 0.008 0.000 0.314 92 F C -0.385 175.553 175.800 0.230 0.000 1.075 92 F CA -1.330 56.772 58.000 0.169 0.000 0.945 92 F CB 1.314 40.376 39.000 0.104 0.000 1.310 92 F HN -0.153 nan 8.300 nan 0.000 0.467 93 D N 1.294 121.941 120.400 0.412 0.000 2.228 93 D HA 0.588 5.234 4.640 0.010 0.000 0.247 93 D C -1.022 175.494 176.300 0.360 0.000 0.995 93 D CA -0.334 53.840 54.000 0.290 0.000 0.903 93 D CB 2.601 43.542 40.800 0.234 0.000 1.205 93 D HN 0.464 nan 8.370 nan 0.000 0.459 94 V N 2.653 122.741 119.914 0.291 0.000 2.407 94 V HA 0.468 4.595 4.120 0.010 0.000 0.291 94 V C -0.101 176.125 176.094 0.221 0.000 1.018 94 V CA -0.607 61.891 62.300 0.330 0.000 0.842 94 V CB 1.200 33.275 31.823 0.420 0.000 0.996 94 V HN 0.353 nan 8.190 nan 0.000 0.426 95 I N 5.633 126.245 120.570 0.069 0.000 2.545 95 I HA 0.508 4.684 4.170 0.010 0.000 0.292 95 I C -1.058 174.845 176.117 -0.356 0.000 1.040 95 I CA -0.739 60.460 61.300 -0.169 0.000 1.068 95 I CB 2.092 39.948 38.000 -0.240 0.000 1.251 95 I HN 0.302 nan 8.210 nan 0.000 0.424 96 L N 6.563 127.498 121.223 -0.479 0.000 2.307 96 L HA 0.501 4.847 4.340 0.010 0.000 0.284 96 L C -1.000 175.605 176.870 -0.443 0.000 1.023 96 L CA -0.344 54.257 54.840 -0.399 0.000 0.810 96 L CB 0.782 42.602 42.059 -0.398 0.000 1.231 96 L HN 0.317 nan 8.230 nan 0.000 0.423 97 Y N 0.668 120.986 120.300 0.031 0.000 2.446 97 Y HA 0.440 4.994 4.550 0.007 0.000 0.345 97 Y C 0.212 176.190 175.900 0.130 0.000 0.984 97 Y CA -1.339 56.810 58.100 0.082 0.000 1.058 97 Y CB 1.447 39.958 38.460 0.086 0.000 1.220 97 Y HN 0.689 nan 8.280 nan 0.000 0.455 98 D N -0.482 120.069 120.400 0.252 0.000 2.425 98 D HA 0.027 4.673 4.640 0.010 0.000 0.274 98 D C 0.553 176.973 176.300 0.201 0.000 1.242 98 D CA -0.243 53.848 54.000 0.151 0.000 1.060 98 D CB 0.334 41.186 40.800 0.086 0.000 1.112 98 D HN 0.452 nan 8.370 nan 0.000 0.561 99 N N -1.443 117.321 118.700 0.105 0.000 2.453 99 N HA -0.072 4.674 4.740 0.010 0.000 0.183 99 N C 0.180 175.772 175.510 0.136 0.000 1.041 99 N CA 0.664 53.779 53.050 0.108 0.000 0.900 99 N CB -0.254 38.252 38.487 0.032 0.000 0.961 99 N HN 0.414 nan 8.380 nan 0.000 0.443 100 N N -0.248 118.514 118.700 0.104 0.000 2.238 100 N HA 0.236 4.982 4.740 0.010 0.000 0.222 100 N C -0.598 174.931 175.510 0.031 0.000 1.133 100 N CA -0.163 52.920 53.050 0.055 0.000 0.854 100 N CB 0.415 38.923 38.487 0.035 0.000 1.041 100 N HN 0.010 nan 8.380 nan 0.000 0.510 101 R N 0.531 121.072 120.500 0.069 0.000 3.627 101 R HA -0.148 4.199 4.340 0.010 0.000 0.281 101 R C -1.004 175.352 176.300 0.094 0.000 1.140 101 R CA 0.278 56.364 56.100 -0.023 0.000 0.761 101 R CB -1.799 28.309 30.300 -0.320 0.000 1.181 101 R HN 0.388 nan 8.270 nan 0.000 0.472 102 N N 1.722 120.514 118.700 0.153 0.000 2.520 102 N HA 0.007 4.753 4.740 0.010 0.000 0.273 102 N C 0.134 175.796 175.510 0.253 0.000 1.155 102 N CA -0.013 53.131 53.050 0.157 0.000 0.967 102 N CB 0.834 39.374 38.487 0.088 0.000 1.092 102 N HN 0.240 nan 8.380 nan 0.000 0.457 103 E N 1.462 121.786 120.200 0.206 0.000 2.351 103 E HA 0.054 4.410 4.350 0.010 0.000 0.266 103 E C 0.803 177.379 176.600 -0.039 0.000 1.031 103 E CA -0.316 56.073 56.400 -0.020 0.000 0.911 103 E CB 0.519 30.198 29.700 -0.034 0.000 0.986 103 E HN 0.472 nan 8.360 nan 0.000 0.446 104 V N 1.544 121.404 119.914 -0.090 0.000 3.621 104 V HA 0.585 4.711 4.120 0.010 0.000 0.263 104 V C 0.357 176.436 176.094 -0.025 0.000 1.272 104 V CA 0.492 62.771 62.300 -0.036 0.000 1.080 104 V CB 0.070 31.884 31.823 -0.015 0.000 0.816 104 V HN 0.580 nan 8.190 nan 0.000 0.451 105 A N 0.017 122.799 122.820 -0.063 0.000 2.597 105 A HA 0.777 5.103 4.320 0.010 0.000 0.292 105 A C -1.074 176.540 177.584 0.049 0.000 1.057 105 A CA -0.534 51.533 52.037 0.051 0.000 0.674 105 A CB 1.750 20.871 19.000 0.202 0.000 1.278 105 A HN 0.346 nan 8.150 nan 0.000 0.416 106 K N 0.851 121.351 120.400 0.168 0.000 2.543 106 K HA 0.611 4.937 4.320 0.010 0.000 0.255 106 K C -1.651 175.063 176.600 0.191 0.000 0.934 106 K CA -0.464 55.921 56.287 0.165 0.000 0.810 106 K CB 1.677 34.210 32.500 0.054 0.000 1.315 106 K HN 0.668 nan 8.250 nan 0.000 0.433 107 K N 1.857 122.385 120.400 0.213 0.000 2.371 107 K HA 0.278 4.604 4.320 0.010 0.000 0.251 107 K C -1.569 175.069 176.600 0.064 0.000 0.934 107 K CA -1.065 55.262 56.287 0.067 0.000 0.798 107 K CB 1.636 34.088 32.500 -0.080 0.000 1.204 107 K HN 0.518 nan 8.250 nan 0.000 0.427 108 H N 0.774 119.780 119.070 -0.106 0.000 2.469 108 H HA 0.475 5.036 4.556 0.010 0.000 0.342 108 H C -1.396 173.759 175.328 -0.287 0.000 1.115 108 H CA -0.601 55.343 56.048 -0.174 0.000 1.204 108 H CB 1.148 30.847 29.762 -0.105 0.000 1.492 108 H HN 0.179 nan 8.280 nan 0.000 0.499 109 V N 6.167 125.402 119.914 -1.131 0.000 2.409 109 V HA 0.165 4.292 4.120 0.010 0.000 0.291 109 V C 0.565 176.051 176.094 -1.014 0.000 1.020 109 V CA -0.813 60.868 62.300 -1.033 0.000 0.848 109 V CB 1.507 32.564 31.823 -1.276 0.000 0.990 109 V HN 0.872 nan 8.190 nan 0.000 0.430 110 N N 3.058 121.427 118.700 -0.553 0.000 2.124 110 N HA 0.054 4.800 4.740 0.010 0.000 0.189 110 N C 0.228 175.673 175.510 -0.109 0.000 1.050 110 N CA 1.015 53.913 53.050 -0.254 0.000 0.848 110 N CB 0.115 38.540 38.487 -0.104 0.000 1.027 110 N HN 0.603 nan 8.380 nan 0.000 0.435 111 N N 0.235 118.891 118.700 -0.073 0.000 2.242 111 N HA 0.292 5.038 4.740 0.010 0.000 0.292 111 N C -1.152 174.362 175.510 0.008 0.000 1.125 111 N CA -0.528 52.525 53.050 0.006 0.000 0.783 111 N CB 2.307 40.796 38.487 0.004 0.000 1.558 111 N HN -0.070 nan 8.380 nan 0.000 0.472 112 L N 1.162 122.416 121.223 0.053 0.000 2.371 112 L HA 0.177 4.523 4.340 0.010 0.000 0.272 112 L C 1.872 178.746 176.870 0.007 0.000 1.124 112 L CA 0.371 55.231 54.840 0.033 0.000 0.816 112 L CB 0.984 43.071 42.059 0.048 0.000 1.129 112 L HN 0.734 nan 8.230 nan 0.000 0.448 113 S N 0.243 115.938 115.700 -0.008 0.000 2.421 113 S HA 0.209 4.685 4.470 0.010 0.000 0.224 113 S C 0.882 175.477 174.600 -0.008 0.000 1.035 113 S CA 0.270 58.464 58.200 -0.010 0.000 0.953 113 S CB -0.151 63.039 63.200 -0.016 0.000 0.810 113 S HN 0.662 nan 8.310 nan 0.000 0.497 114 G N 0.603 109.396 108.800 -0.013 0.000 2.940 114 G HA2 0.485 4.451 3.960 0.010 0.000 0.164 114 G HA3 0.485 4.451 3.960 0.010 0.000 0.164 114 G C 0.025 174.919 174.900 -0.009 0.000 1.326 114 G CA -0.446 44.648 45.100 -0.011 0.000 1.020 114 G HN 0.312 nan 8.290 nan 0.000 0.586 115 E N -0.735 119.461 120.200 -0.008 0.000 2.478 115 E HA 0.177 4.533 4.350 0.010 0.000 0.194 115 E C 0.444 177.030 176.600 -0.024 0.000 1.045 115 E CA 0.417 56.821 56.400 0.006 0.000 0.868 115 E CB 0.374 30.099 29.700 0.041 0.000 0.885 115 E HN 0.355 nan 8.360 nan 0.000 0.505 116 S N -1.095 114.551 115.700 -0.090 0.000 2.625 116 S HA 0.547 5.023 4.470 0.010 0.000 0.271 116 S C -1.141 173.377 174.600 -0.138 0.000 1.161 116 S CA -0.980 57.096 58.200 -0.207 0.000 0.820 116 S CB 2.310 65.166 63.200 -0.572 0.000 1.137 116 S HN -0.061 nan 8.310 nan 0.000 0.470 117 V N 0.905 120.745 119.914 -0.123 0.000 2.789 117 V HA 0.838 4.964 4.120 0.010 0.000 0.311 117 V C -0.646 175.411 176.094 -0.062 0.000 1.073 117 V CA -0.173 62.093 62.300 -0.056 0.000 0.921 117 V CB 2.004 33.843 31.823 0.026 0.000 1.009 117 V HN 1.238 nan 8.190 nan 0.000 0.426 118 S N 6.752 122.421 115.700 -0.052 0.000 2.454 118 S HA 0.795 5.271 4.470 0.010 0.000 0.306 118 S C -1.052 173.537 174.600 -0.018 0.000 1.100 118 S CA -0.574 57.615 58.200 -0.018 0.000 1.087 118 S CB 0.747 63.928 63.200 -0.031 0.000 1.019 118 S HN 0.670 nan 8.310 nan 0.000 0.480 119 L N 3.374 124.605 121.223 0.014 0.000 2.362 119 L HA 0.599 4.946 4.340 0.010 0.000 0.271 119 L C -0.933 175.892 176.870 -0.076 0.000 1.002 119 L CA -0.930 53.857 54.840 -0.088 0.000 0.818 119 L CB 2.034 44.031 42.059 -0.103 0.000 1.298 119 L HN 0.568 nan 8.230 nan 0.000 0.420 120 D N 1.196 121.472 120.400 -0.207 0.000 2.462 120 D HA 0.288 4.934 4.640 0.010 0.000 0.245 120 D C -0.120 176.057 176.300 -0.204 0.000 1.122 120 D CA -0.330 53.612 54.000 -0.098 0.000 0.864 120 D CB 1.054 41.820 40.800 -0.056 0.000 1.098 120 D HN 0.258 nan 8.370 nan 0.000 0.541 121 F N 2.505 122.480 119.950 0.042 0.000 2.797 121 F HA 0.155 4.688 4.527 0.011 0.000 0.302 121 F C 1.311 177.128 175.800 0.028 0.000 1.130 121 F CA -0.252 57.767 58.000 0.032 0.000 1.387 121 F CB 0.177 39.200 39.000 0.037 0.000 1.107 121 F HN 0.236 nan 8.300 nan 0.000 0.577 122 K N 0.916 121.404 120.400 0.146 0.000 3.117 122 K HA -0.287 4.039 4.320 0.010 0.000 0.269 122 K C 0.046 176.704 176.600 0.097 0.000 1.098 122 K CA 1.021 57.362 56.287 0.090 0.000 0.785 122 K CB -2.272 30.259 32.500 0.052 0.000 1.242 122 K HN 0.675 nan 8.250 nan 0.000 0.491 123 E N -2.032 118.239 120.200 0.119 0.000 2.868 123 E HA -0.232 4.124 4.350 0.010 0.000 0.278 123 E C -0.085 176.562 176.600 0.077 0.000 1.009 123 E CA 1.084 57.538 56.400 0.091 0.000 0.856 123 E CB -0.693 29.047 29.700 0.066 0.000 1.428 123 E HN 0.373 nan 8.360 nan 0.000 0.423 124 K N 1.394 121.853 120.400 0.099 0.000 2.451 124 K HA 0.191 4.517 4.320 0.010 0.000 0.280 124 K C 0.456 177.074 176.600 0.030 0.000 1.020 124 K CA 0.774 57.102 56.287 0.070 0.000 1.008 124 K CB 0.724 33.281 32.500 0.095 0.000 0.917 124 K HN 0.227 nan 8.250 nan 0.000 0.478 125 G N 2.487 111.298 108.800 0.018 0.000 2.354 125 G HA2 0.507 4.473 3.960 0.010 0.000 0.266 125 G HA3 0.507 4.473 3.960 0.010 0.000 0.266 125 G C -0.876 174.016 174.900 -0.013 0.000 1.242 125 G CA 0.158 45.259 45.100 0.002 0.000 0.923 125 G HN 0.748 nan 8.290 nan 0.000 0.476 126 A N 2.540 125.341 122.820 -0.033 0.000 2.606 126 A HA 0.755 5.081 4.320 0.010 0.000 0.293 126 A C 0.633 178.167 177.584 -0.084 0.000 1.082 126 A CA -0.679 51.333 52.037 -0.042 0.000 0.685 126 A CB 1.399 20.357 19.000 -0.070 0.000 1.284 126 A HN 0.714 nan 8.150 nan 0.000 0.408 127 R N -0.829 119.593 120.500 -0.129 0.000 2.221 127 R HA 0.285 4.631 4.340 0.010 0.000 0.195 127 R C -0.881 175.151 176.300 -0.447 0.000 0.956 127 R CA 0.712 56.593 56.100 -0.364 0.000 1.064 127 R CB 0.191 30.124 30.300 -0.612 0.000 1.049 127 R HN 0.690 nan 8.270 nan 0.000 0.534 128 Y N 0.125 120.432 120.300 0.012 0.000 2.446 128 Y HA 0.498 5.065 4.550 0.028 0.000 0.345 128 Y C -0.463 175.453 175.900 0.026 0.000 0.984 128 Y CA -1.042 57.072 58.100 0.023 0.000 1.058 128 Y CB 1.921 40.419 38.460 0.063 0.000 1.220 128 Y HN -0.135 nan 8.280 nan 0.000 0.455 129 I N 3.267 123.942 120.570 0.176 0.000 2.418 129 I HA 0.382 4.558 4.170 0.010 0.000 0.287 129 I C -0.716 175.531 176.117 0.216 0.000 1.008 129 I CA -0.833 60.543 61.300 0.128 0.000 1.104 129 I CB 1.897 39.957 38.000 0.101 0.000 1.264 129 I HN 0.492 nan 8.210 nan 0.000 0.438 130 K N 5.899 126.443 120.400 0.239 0.000 2.292 130 K HA 0.665 4.991 4.320 0.010 0.000 0.257 130 K C -1.535 175.292 176.600 0.379 0.000 0.940 130 K CA -0.557 55.919 56.287 0.314 0.000 0.811 130 K CB 2.074 34.745 32.500 0.285 0.000 1.120 130 K HN 0.377 nan 8.250 nan 0.000 0.428 131 V N 4.713 124.932 119.914 0.508 0.000 2.347 131 V HA 0.316 4.442 4.120 0.010 0.000 0.280 131 V C -0.511 175.845 176.094 0.437 0.000 1.021 131 V CA -0.623 61.947 62.300 0.451 0.000 0.847 131 V CB 1.118 33.153 31.823 0.353 0.000 0.990 131 V HN 0.721 nan 8.190 nan 0.000 0.444 132 K N 5.702 126.346 120.400 0.406 0.000 2.413 132 K HA 0.585 4.911 4.320 0.010 0.000 0.257 132 K C -0.885 175.927 176.600 0.353 0.000 0.946 132 K CA -0.677 55.837 56.287 0.378 0.000 0.823 132 K CB 1.268 33.950 32.500 0.304 0.000 1.109 132 K HN 0.600 nan 8.250 nan 0.000 0.427 133 L N 5.947 127.343 121.223 0.288 0.000 2.416 133 L HA 0.113 4.460 4.340 0.010 0.000 0.272 133 L C 1.097 178.107 176.870 0.233 0.000 1.161 133 L CA -0.238 54.753 54.840 0.252 0.000 0.845 133 L CB 0.587 42.742 42.059 0.160 0.000 1.119 133 L HN 0.714 nan 8.230 nan 0.000 0.464 134 L N 1.361 122.723 121.223 0.232 0.000 2.477 134 L HA 0.095 4.441 4.340 0.010 0.000 0.220 134 L C 0.585 177.532 176.870 0.128 0.000 1.106 134 L CA 0.372 55.313 54.840 0.169 0.000 0.851 134 L CB -0.041 42.111 42.059 0.155 0.000 0.994 134 L HN 0.635 nan 8.230 nan 0.000 0.462 135 T N 0.520 115.152 114.554 0.130 0.000 2.728 135 T HA 0.239 4.595 4.350 0.010 0.000 0.296 135 T C 0.495 175.249 174.700 0.090 0.000 0.940 135 T CA -0.089 62.069 62.100 0.097 0.000 1.013 135 T CB 1.456 70.377 68.868 0.089 0.000 0.912 135 T HN -0.015 nan 8.240 nan 0.000 0.484 136 S N 1.884 117.631 115.700 0.078 0.000 2.593 136 S HA 0.490 4.966 4.470 0.010 0.000 0.269 136 S C 1.507 176.142 174.600 0.058 0.000 1.334 136 S CA 0.286 58.530 58.200 0.073 0.000 1.015 136 S CB 0.606 63.847 63.200 0.068 0.000 0.912 136 S HN 1.172 nan 8.310 nan 0.000 0.541 137 G N 0.052 108.884 108.800 0.054 0.000 2.147 137 G HA2 -0.198 3.768 3.960 0.010 0.000 0.244 137 G HA3 -0.198 3.768 3.960 0.010 0.000 0.244 137 G C -0.223 174.701 174.900 0.040 0.000 1.005 137 G CA 0.067 45.193 45.100 0.043 0.000 0.713 137 G HN 0.712 nan 8.290 nan 0.000 0.515 138 V N 0.809 120.749 119.914 0.043 0.000 2.444 138 V HA 0.496 4.622 4.120 0.010 0.000 0.294 138 V C -1.958 174.151 176.094 0.025 0.000 1.022 138 V CA -1.908 60.411 62.300 0.032 0.000 0.850 138 V CB 2.212 34.055 31.823 0.032 0.000 0.992 138 V HN 0.086 nan 8.190 nan 0.000 0.426 139 P HA 0.170 nan 4.420 nan 0.000 0.269 139 P C -0.809 176.448 177.300 -0.073 0.000 1.209 139 P CA -0.268 62.839 63.100 0.012 0.000 0.776 139 P CB 0.597 32.351 31.700 0.089 0.000 0.876 140 L N 2.891 124.074 121.223 -0.066 0.000 2.272 140 L HA 0.472 4.818 4.340 0.010 0.000 0.289 140 L C -0.603 176.175 176.870 -0.153 0.000 1.032 140 L CA 0.326 55.107 54.840 -0.099 0.000 0.810 140 L CB 0.624 42.666 42.059 -0.028 0.000 1.205 140 L HN 0.185 nan 8.230 nan 0.000 0.422 141 S N 6.036 121.603 115.700 -0.221 0.000 2.561 141 S HA 0.739 5.215 4.470 0.010 0.000 0.303 141 S C -0.844 173.646 174.600 -0.183 0.000 1.110 141 S CA -0.504 57.578 58.200 -0.197 0.000 1.034 141 S CB 1.245 64.278 63.200 -0.278 0.000 1.010 141 S HN 0.536 nan 8.310 nan 0.000 0.482 142 L N 2.325 123.433 121.223 -0.192 0.000 2.381 142 L HA 0.531 4.877 4.340 0.010 0.000 0.274 142 L C 1.042 177.814 176.870 -0.163 0.000 0.988 142 L CA -0.753 53.939 54.840 -0.247 0.000 0.824 142 L CB 1.753 43.515 42.059 -0.495 0.000 1.263 142 L HN 0.807 nan 8.230 nan 0.000 0.410 143 A N 2.526 125.295 122.820 -0.085 0.000 1.930 143 A HA 0.010 4.336 4.320 0.010 0.000 0.217 143 A C 0.576 178.100 177.584 -0.101 0.000 1.175 143 A CA 1.435 53.436 52.037 -0.060 0.000 0.627 143 A CB 0.029 19.024 19.000 -0.008 0.000 0.815 143 A HN 0.749 nan 8.150 nan 0.000 0.443 144 E N -2.998 117.145 120.200 -0.094 0.000 2.419 144 E HA 0.464 4.820 4.350 0.010 0.000 0.285 144 E C -2.032 174.572 176.600 0.005 0.000 1.079 144 E CA -0.299 56.042 56.400 -0.098 0.000 0.864 144 E CB 1.486 31.040 29.700 -0.244 0.000 1.216 144 E HN 0.040 nan 8.360 nan 0.000 0.428 145 V N 3.382 123.278 119.914 -0.029 0.000 2.443 145 V HA 0.468 4.594 4.120 0.010 0.000 0.293 145 V C -0.673 175.508 176.094 0.145 0.000 1.021 145 V CA -0.665 61.667 62.300 0.054 0.000 0.848 145 V CB 1.635 33.397 31.823 -0.102 0.000 0.998 145 V HN 0.593 nan 8.190 nan 0.000 0.424 146 E N 3.342 123.660 120.200 0.198 0.000 2.179 146 E HA 0.716 5.073 4.350 0.010 0.000 0.275 146 E C -1.314 175.245 176.600 -0.068 0.000 0.945 146 E CA -0.669 55.757 56.400 0.043 0.000 0.792 146 E CB 2.758 32.567 29.700 0.181 0.000 1.125 146 E HN 0.433 nan 8.360 nan 0.000 0.397 147 V N 3.878 123.585 119.914 -0.346 0.000 2.531 147 V HA 0.452 4.578 4.120 0.010 0.000 0.301 147 V C -0.999 174.790 176.094 -0.508 0.000 1.034 147 V CA -0.780 61.387 62.300 -0.222 0.000 0.865 147 V CB 0.676 32.477 31.823 -0.038 0.000 0.995 147 V HN 0.529 nan 8.190 nan 0.000 0.424 148 F N 2.510 122.526 119.950 0.109 0.000 2.579 148 F HA 0.594 5.125 4.527 0.005 0.000 0.324 148 F C 1.275 177.121 175.800 0.077 0.000 1.058 148 F CA -0.965 57.086 58.000 0.086 0.000 0.944 148 F CB 2.044 41.092 39.000 0.080 0.000 1.245 148 F HN 0.274 nan 8.300 nan 0.000 0.477 149 R N -0.076 120.561 120.500 0.228 0.000 2.275 149 R HA 0.028 4.374 4.340 0.010 0.000 0.199 149 R C -0.267 176.113 176.300 0.132 0.000 0.989 149 R CA 0.605 56.789 56.100 0.141 0.000 1.016 149 R CB 0.022 30.383 30.300 0.102 0.000 0.918 149 R HN 0.771 nan 8.270 nan 0.000 0.473 150 E N -1.148 119.145 120.200 0.156 0.000 2.459 150 E HA 0.719 5.076 4.350 0.010 0.000 0.275 150 E C -0.873 175.790 176.600 0.106 0.000 0.987 150 E CA -0.656 55.810 56.400 0.110 0.000 0.828 150 E CB 1.184 30.927 29.700 0.071 0.000 1.428 150 E HN -0.033 nan 8.360 nan 0.000 0.457 151 S N 0.000 115.736 115.700 0.061 0.000 2.498 151 S HA 0.000 4.476 4.470 0.010 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517