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 1i4t_1_A DATA FIRST_RESID 23 DATA SEQUENCE SRTVDLELEL QIELLRETKR KYESVLQLGR ALTAHLYSLL QTQHALGDAF DATA SEQUENCE ADLSQKSPEL QEEFGYNAET QKLLCKNGET LLGAVNFFVS SINTLVTKTM DATA SEQUENCE EDTLMTVKQY EAARLEYDAY RTDLEELSLG PRDAGXXXXX XXXXXXXXXX DATA SEQUENCE RDKYEKLRGD VAIKLKFLEE NKIKVMHKQL LLFHNAVSAY FAGNQ 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.569 174.600 -0.051 0.000 1.055 23 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 23 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 24 R N 1.274 121.755 120.500 -0.031 0.000 2.599 24 R HA 0.596 4.934 4.340 -0.003 0.000 0.295 24 R C -1.107 175.190 176.300 -0.006 0.000 0.963 24 R CA -0.162 55.920 56.100 -0.030 0.000 0.883 24 R CB 1.441 31.726 30.300 -0.024 0.000 1.171 24 R HN 0.251 nan 8.270 nan 0.000 0.450 25 T N 3.309 117.859 114.554 -0.008 0.000 2.814 25 T HA 0.253 4.602 4.350 -0.003 0.000 0.297 25 T C -0.489 174.241 174.700 0.049 0.000 0.956 25 T CA -0.166 61.954 62.100 0.033 0.000 1.123 25 T CB 0.914 69.779 68.868 -0.005 0.000 0.902 25 T HN 0.264 nan 8.240 nan 0.000 0.528 26 V N 3.934 123.901 119.914 0.089 0.000 2.482 26 V HA 0.288 4.406 4.120 -0.003 0.000 0.295 26 V C -0.504 175.670 176.094 0.133 0.000 1.026 26 V CA -0.973 61.386 62.300 0.099 0.000 0.856 26 V CB 1.974 33.835 31.823 0.064 0.000 1.001 26 V HN 0.829 nan 8.190 nan 0.000 0.424 27 D N 4.496 125.001 120.400 0.174 0.000 2.518 27 D HA 0.188 4.826 4.640 -0.003 0.000 0.230 27 D C 1.051 177.411 176.300 0.099 0.000 1.138 27 D CA -0.312 53.780 54.000 0.153 0.000 0.964 27 D CB 1.895 42.819 40.800 0.207 0.000 1.011 27 D HN 0.398 nan 8.370 nan 0.000 0.517 28 L N 2.263 123.528 121.223 0.070 0.000 1.987 28 L HA -0.274 4.065 4.340 -0.003 0.000 0.230 28 L C 2.161 179.050 176.870 0.032 0.000 1.089 28 L CA 2.109 56.977 54.840 0.047 0.000 0.802 28 L CB -0.370 41.709 42.059 0.034 0.000 0.905 28 L HN 0.354 nan 8.230 nan 0.000 0.441 29 E N -1.152 119.059 120.200 0.017 0.000 2.058 29 E HA -0.288 4.061 4.350 -0.003 0.000 0.194 29 E C 2.252 178.847 176.600 -0.008 0.000 0.997 29 E CA 1.750 58.150 56.400 -0.001 0.000 0.801 29 E CB -0.291 29.401 29.700 -0.013 0.000 0.746 29 E HN 0.446 nan 8.360 nan 0.000 0.450 30 L N 1.302 122.517 121.223 -0.012 0.000 2.046 30 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 30 L C 2.007 178.881 176.870 0.008 0.000 1.077 30 L CA 1.815 56.632 54.840 -0.038 0.000 0.747 30 L CB -0.197 41.810 42.059 -0.087 0.000 0.896 30 L HN 0.129 nan 8.230 nan 0.000 0.432 31 E N -1.068 119.170 120.200 0.062 0.000 2.150 31 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 31 E C 2.044 178.671 176.600 0.045 0.000 0.985 31 E CA 0.643 57.096 56.400 0.087 0.000 0.814 31 E CB -0.059 29.706 29.700 0.107 0.000 0.752 31 E HN 0.269 nan 8.360 nan 0.000 0.466 32 L N 1.017 122.255 121.223 0.026 0.000 2.093 32 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 32 L C 2.137 179.008 176.870 0.001 0.000 1.085 32 L CA 1.703 56.550 54.840 0.012 0.000 0.755 32 L CB -0.769 41.294 42.059 0.007 0.000 0.904 32 L HN 0.115 nan 8.230 nan 0.000 0.435 33 Q N -1.071 118.724 119.800 -0.008 0.000 2.167 33 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 33 Q C 2.305 178.293 176.000 -0.019 0.000 0.970 33 Q CA 1.141 56.931 55.803 -0.022 0.000 0.855 33 Q CB 0.010 28.725 28.738 -0.038 0.000 0.911 33 Q HN 0.453 nan 8.270 nan 0.000 0.438 34 I N 0.538 121.107 120.570 -0.001 0.000 2.202 34 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 34 I C 2.283 178.403 176.117 0.006 0.000 1.091 34 I CA 0.917 62.225 61.300 0.012 0.000 1.368 34 I CB -0.124 37.914 38.000 0.063 0.000 1.058 34 I HN 0.162 nan 8.210 nan 0.000 0.410 35 E N 0.459 120.665 120.200 0.011 0.000 2.085 35 E HA -0.245 4.104 4.350 -0.003 0.000 0.194 35 E C 2.130 178.721 176.600 -0.014 0.000 0.994 35 E CA 1.258 57.659 56.400 0.003 0.000 0.801 35 E CB -0.358 29.347 29.700 0.008 0.000 0.743 35 E HN 0.285 nan 8.360 nan 0.000 0.453 36 L N 1.013 122.224 121.223 -0.020 0.000 2.141 36 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 36 L C 2.253 179.087 176.870 -0.061 0.000 1.094 36 L CA 1.177 55.996 54.840 -0.034 0.000 0.763 36 L CB -0.573 41.467 42.059 -0.031 0.000 0.908 36 L HN 0.118 nan 8.230 nan 0.000 0.437 37 L N -0.765 120.423 121.223 -0.059 0.000 2.109 37 L HA -0.090 4.249 4.340 -0.003 0.000 0.207 37 L C 2.574 179.392 176.870 -0.087 0.000 1.086 37 L CA 1.480 56.269 54.840 -0.086 0.000 0.760 37 L CB -0.609 41.411 42.059 -0.064 0.000 0.910 37 L HN 0.181 nan 8.230 nan 0.000 0.437 38 R N -0.439 120.030 120.500 -0.052 0.000 2.075 38 R HA -0.148 4.191 4.340 -0.003 0.000 0.232 38 R C 2.301 178.570 176.300 -0.051 0.000 1.126 38 R CA 1.544 57.619 56.100 -0.042 0.000 0.963 38 R CB -0.299 29.990 30.300 -0.018 0.000 0.858 38 R HN 0.525 nan 8.270 nan 0.000 0.435 39 E N -0.265 119.905 120.200 -0.049 0.000 2.077 39 E HA -0.153 4.196 4.350 -0.003 0.000 0.193 39 E C 1.451 178.006 176.600 -0.075 0.000 0.989 39 E CA 1.515 57.889 56.400 -0.044 0.000 0.800 39 E CB 0.176 29.858 29.700 -0.030 0.000 0.746 39 E HN 0.251 nan 8.360 nan 0.000 0.452 40 T N 0.894 115.364 114.554 -0.142 0.000 2.746 40 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 40 T C 1.821 176.304 174.700 -0.360 0.000 1.039 40 T CA 1.551 63.476 62.100 -0.292 0.000 1.142 40 T CB -0.147 68.466 68.868 -0.425 0.000 0.866 40 T HN 0.155 nan 8.240 nan 0.000 0.444 41 K N 0.922 121.178 120.400 -0.240 0.000 2.057 41 K HA -0.082 4.236 4.320 -0.003 0.000 0.207 41 K C 2.501 179.081 176.600 -0.033 0.000 1.049 41 K CA 1.069 57.272 56.287 -0.140 0.000 0.931 41 K CB -0.071 32.377 32.500 -0.088 0.000 0.714 41 K HN 0.139 nan 8.250 nan 0.000 0.440 42 R N 0.928 121.410 120.500 -0.030 0.000 2.080 42 R HA -0.143 4.195 4.340 -0.003 0.000 0.236 42 R C 2.020 178.346 176.300 0.042 0.000 1.137 42 R CA 2.064 58.167 56.100 0.005 0.000 0.943 42 R CB -0.013 30.286 30.300 -0.002 0.000 0.846 42 R HN 0.138 nan 8.270 nan 0.000 0.431 43 K N -0.912 119.521 120.400 0.056 0.000 2.097 43 K HA -0.157 4.161 4.320 -0.003 0.000 0.205 43 K C 2.066 178.801 176.600 0.226 0.000 1.050 43 K CA 1.283 57.643 56.287 0.122 0.000 0.938 43 K CB -0.185 32.393 32.500 0.130 0.000 0.718 43 K HN 0.207 nan 8.250 nan 0.000 0.442 44 Y N 1.970 122.253 120.300 -0.029 0.000 2.200 44 Y HA -0.131 4.418 4.550 -0.002 0.000 0.290 44 Y C 1.989 177.856 175.900 -0.055 0.000 1.137 44 Y CA 0.821 58.891 58.100 -0.050 0.000 1.163 44 Y CB -0.448 37.974 38.460 -0.063 0.000 0.988 44 Y HN 0.139 nan 8.280 nan 0.000 0.518 45 E N -0.984 119.293 120.200 0.128 0.000 2.160 45 E HA -0.204 4.145 4.350 -0.003 0.000 0.195 45 E C 2.405 179.022 176.600 0.029 0.000 0.991 45 E CA 1.331 57.760 56.400 0.048 0.000 0.810 45 E CB -0.199 29.520 29.700 0.032 0.000 0.742 45 E HN 0.250 nan 8.360 nan 0.000 0.466 46 S N 0.102 115.828 115.700 0.044 0.000 2.371 46 S HA -0.104 4.364 4.470 -0.003 0.000 0.224 46 S C 2.107 176.720 174.600 0.021 0.000 1.029 46 S CA 0.776 58.996 58.200 0.033 0.000 0.978 46 S CB -0.041 63.184 63.200 0.042 0.000 0.833 46 S HN 0.082 nan 8.310 nan 0.000 0.466 47 V N 1.950 121.872 119.914 0.013 0.000 2.407 47 V HA -0.088 4.031 4.120 -0.003 0.000 0.248 47 V C 2.432 178.516 176.094 -0.018 0.000 1.055 47 V CA 1.513 63.806 62.300 -0.011 0.000 1.049 47 V CB -0.660 31.119 31.823 -0.073 0.000 0.662 47 V HN 0.439 nan 8.190 nan 0.000 0.455 48 L N -0.012 121.183 121.223 -0.046 0.000 2.093 48 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 48 L C 2.454 179.309 176.870 -0.023 0.000 1.085 48 L CA 2.129 56.931 54.840 -0.062 0.000 0.755 48 L CB -0.814 41.202 42.059 -0.071 0.000 0.904 48 L HN 0.445 nan 8.230 nan 0.000 0.435 49 Q N -1.085 118.710 119.800 -0.008 0.000 2.083 49 Q HA -0.159 4.179 4.340 -0.003 0.000 0.198 49 Q C 2.226 178.228 176.000 0.004 0.000 0.969 49 Q CA 1.468 57.269 55.803 -0.003 0.000 0.838 49 Q CB -0.099 28.642 28.738 0.005 0.000 0.900 49 Q HN 0.557 nan 8.270 nan 0.000 0.436 50 L N -0.151 121.082 121.223 0.018 0.000 2.046 50 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 50 L C 2.475 179.368 176.870 0.038 0.000 1.077 50 L CA 1.105 55.965 54.840 0.032 0.000 0.747 50 L CB -0.841 41.242 42.059 0.041 0.000 0.896 50 L HN 0.433 nan 8.230 nan 0.000 0.432 51 G N -0.138 108.695 108.800 0.054 0.000 2.442 51 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.219 51 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.219 51 G C 1.742 176.676 174.900 0.056 0.000 1.141 51 G CA 0.415 45.575 45.100 0.100 0.000 0.763 51 G HN 0.279 nan 8.290 nan 0.000 0.554 52 R N 0.571 121.077 120.500 0.010 0.000 2.070 52 R HA 0.001 4.339 4.340 -0.003 0.000 0.233 52 R C 3.061 179.313 176.300 -0.079 0.000 1.137 52 R CA 1.228 57.313 56.100 -0.026 0.000 0.945 52 R CB -0.606 29.674 30.300 -0.035 0.000 0.845 52 R HN 0.331 nan 8.270 nan 0.000 0.430 53 A N 1.601 124.356 122.820 -0.110 0.000 1.940 53 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 53 A C 2.150 179.522 177.584 -0.352 0.000 1.176 53 A CA 1.223 53.087 52.037 -0.288 0.000 0.631 53 A CB -0.533 18.361 19.000 -0.177 0.000 0.814 53 A HN 0.234 nan 8.150 nan 0.000 0.446 54 L N -0.322 120.848 121.223 -0.087 0.000 2.042 54 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 54 L C 2.461 179.337 176.870 0.010 0.000 1.076 54 L CA 2.776 57.630 54.840 0.023 0.000 0.749 54 L CB -1.078 41.044 42.059 0.104 0.000 0.893 54 L HN 0.362 nan 8.230 nan 0.000 0.432 55 T N -0.394 114.158 114.554 -0.004 0.000 2.833 55 T HA -0.119 4.230 4.350 -0.003 0.000 0.269 55 T C 1.835 176.543 174.700 0.012 0.000 1.054 55 T CA 1.188 63.295 62.100 0.012 0.000 1.135 55 T CB -0.350 68.519 68.868 0.002 0.000 0.869 55 T HN 0.549 nan 8.240 nan 0.000 0.466 56 A N 1.153 123.932 122.820 -0.068 0.000 1.840 56 A HA -0.100 4.218 4.320 -0.003 0.000 0.214 56 A C 1.859 179.521 177.584 0.130 0.000 1.198 56 A CA 1.593 53.625 52.037 -0.008 0.000 0.608 56 A CB -1.036 17.887 19.000 -0.129 0.000 0.839 56 A HN 0.680 nan 8.150 nan 0.000 0.443 57 H N -1.343 117.780 119.070 0.088 0.000 2.353 57 H HA -0.143 4.412 4.556 -0.003 0.000 0.298 57 H C 2.010 177.373 175.328 0.057 0.000 1.103 57 H CA 1.096 57.184 56.048 0.066 0.000 1.293 57 H CB -0.090 29.703 29.762 0.052 0.000 1.372 57 H HN 0.354 nan 8.280 nan 0.000 0.501 58 L N 0.336 121.661 121.223 0.171 0.000 2.046 58 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 58 L C 2.232 179.158 176.870 0.093 0.000 1.077 58 L CA 1.529 56.420 54.840 0.085 0.000 0.747 58 L CB -0.836 41.242 42.059 0.031 0.000 0.896 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 Y N -0.500 119.802 120.300 0.004 0.000 2.224 59 Y HA -0.227 4.321 4.550 -0.003 0.000 0.289 59 Y C 2.550 178.455 175.900 0.008 0.000 1.146 59 Y CA 1.819 59.916 58.100 -0.005 0.000 1.182 59 Y CB -0.367 38.088 38.460 -0.008 0.000 0.983 59 Y HN 0.220 nan 8.280 nan 0.000 0.524 60 S N 0.303 115.998 115.700 -0.009 0.000 2.368 60 S HA -0.153 4.316 4.470 -0.003 0.000 0.224 60 S C 1.865 176.408 174.600 -0.095 0.000 1.029 60 S CA 1.220 59.363 58.200 -0.094 0.000 0.988 60 S CB -0.725 62.502 63.200 0.046 0.000 0.838 60 S HN 0.454 nan 8.310 nan 0.000 0.462 61 L N 1.733 122.939 121.223 -0.028 0.000 1.976 61 L HA -0.021 4.317 4.340 -0.003 0.000 0.209 61 L C 2.087 178.929 176.870 -0.048 0.000 1.071 61 L CA 1.498 56.325 54.840 -0.022 0.000 0.746 61 L CB -0.919 41.149 42.059 0.014 0.000 0.890 61 L HN 0.159 nan 8.230 nan 0.000 0.432 62 L N -0.279 120.910 121.223 -0.057 0.000 2.034 62 L HA -0.355 3.983 4.340 -0.003 0.000 0.217 62 L C 2.684 179.507 176.870 -0.077 0.000 1.077 62 L CA 2.121 56.926 54.840 -0.058 0.000 0.769 62 L CB -0.866 41.154 42.059 -0.065 0.000 0.890 62 L HN 0.479 nan 8.230 nan 0.000 0.435 63 Q N -1.898 117.797 119.800 -0.176 0.000 2.050 63 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 63 Q C 2.021 177.981 176.000 -0.066 0.000 0.980 63 Q CA 2.206 57.904 55.803 -0.175 0.000 0.840 63 Q CB -0.309 28.239 28.738 -0.315 0.000 0.898 63 Q HN 0.561 nan 8.270 nan 0.000 0.424 64 T N 1.359 115.866 114.554 -0.080 0.000 2.622 64 T HA -0.231 4.117 4.350 -0.003 0.000 0.266 64 T C 1.742 176.410 174.700 -0.053 0.000 1.047 64 T CA 1.615 63.676 62.100 -0.064 0.000 1.159 64 T CB -0.367 68.463 68.868 -0.064 0.000 0.863 64 T HN 0.353 nan 8.240 nan 0.000 0.422 65 Q N -0.286 119.494 119.800 -0.032 0.000 2.268 65 Q HA -0.240 4.098 4.340 -0.003 0.000 0.210 65 Q C 2.120 178.111 176.000 -0.014 0.000 0.988 65 Q CA 1.854 57.643 55.803 -0.023 0.000 0.883 65 Q CB -0.309 28.435 28.738 0.009 0.000 0.911 65 Q HN 0.706 nan 8.270 nan 0.000 0.430 66 H N 0.124 119.146 119.070 -0.079 0.000 2.333 66 H HA 0.013 4.567 4.556 -0.003 0.000 0.302 66 H C 1.994 177.269 175.328 -0.089 0.000 1.075 66 H CA 1.564 57.571 56.048 -0.069 0.000 1.348 66 H CB -0.053 29.669 29.762 -0.068 0.000 1.393 66 H HN 0.231 nan 8.280 nan 0.000 0.509 67 A N 0.809 123.633 122.820 0.007 0.000 1.845 67 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 67 A C 2.359 179.820 177.584 -0.206 0.000 1.195 67 A CA 1.628 53.618 52.037 -0.077 0.000 0.616 67 A CB -1.137 17.828 19.000 -0.057 0.000 0.832 67 A HN 0.452 nan 8.150 nan 0.000 0.443 68 L N 0.243 121.313 121.223 -0.254 0.000 2.051 68 L HA -0.182 4.156 4.340 -0.003 0.000 0.214 68 L C 2.506 179.102 176.870 -0.457 0.000 1.076 68 L CA 2.282 56.833 54.840 -0.482 0.000 0.758 68 L CB -1.086 40.722 42.059 -0.418 0.000 0.890 68 L HN 0.393 nan 8.230 nan 0.000 0.433 69 G N -1.781 106.878 108.800 -0.234 0.000 2.432 69 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.219 69 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.219 69 G C 1.310 176.137 174.900 -0.122 0.000 1.135 69 G CA 0.884 45.913 45.100 -0.119 0.000 0.767 69 G HN 0.403 nan 8.290 nan 0.000 0.550 70 D N 0.771 121.050 120.400 -0.203 0.000 2.144 70 D HA 0.055 4.694 4.640 -0.003 0.000 0.207 70 D C 2.913 179.139 176.300 -0.123 0.000 0.970 70 D CA 1.031 54.937 54.000 -0.157 0.000 0.853 70 D CB -0.488 40.211 40.800 -0.168 0.000 1.007 70 D HN 0.234 nan 8.370 nan 0.000 0.469 71 A N 0.933 123.645 122.820 -0.179 0.000 1.884 71 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 71 A C 2.276 179.793 177.584 -0.112 0.000 1.197 71 A CA 1.371 53.300 52.037 -0.180 0.000 0.637 71 A CB -1.315 17.525 19.000 -0.266 0.000 0.827 71 A HN 0.242 nan 8.150 nan 0.000 0.450 72 F N -0.239 119.596 119.950 -0.191 0.000 2.102 72 F HA -0.211 4.314 4.527 -0.003 0.000 0.298 72 F C 2.977 178.669 175.800 -0.180 0.000 1.105 72 F CA 0.517 58.391 58.000 -0.211 0.000 1.239 72 F CB -0.271 38.728 39.000 -0.002 0.000 0.991 72 F HN 0.341 nan 8.300 nan 0.000 0.474 73 A N -0.025 122.857 122.820 0.102 0.000 1.908 73 A HA -0.300 4.019 4.320 -0.003 0.000 0.218 73 A C 1.653 179.227 177.584 -0.016 0.000 1.181 73 A CA 2.284 54.346 52.037 0.043 0.000 0.627 73 A CB -1.013 17.997 19.000 0.015 0.000 0.818 73 A HN 0.425 nan 8.150 nan 0.000 0.445 74 D N -0.717 119.646 120.400 -0.061 0.000 2.078 74 D HA -0.144 4.494 4.640 -0.003 0.000 0.193 74 D C 1.703 177.935 176.300 -0.114 0.000 0.990 74 D CA 1.151 55.104 54.000 -0.078 0.000 0.827 74 D CB -0.200 40.547 40.800 -0.089 0.000 0.975 74 D HN 0.151 nan 8.370 nan 0.000 0.451 75 L N 0.451 121.522 121.223 -0.253 0.000 2.129 75 L HA -0.142 4.196 4.340 -0.003 0.000 0.212 75 L C 2.473 179.249 176.870 -0.156 0.000 1.087 75 L CA 1.372 55.956 54.840 -0.427 0.000 0.757 75 L CB -1.282 40.002 42.059 -1.292 0.000 0.896 75 L HN 0.090 nan 8.230 nan 0.000 0.434 76 S N -1.515 114.159 115.700 -0.043 0.000 2.368 76 S HA -0.190 4.278 4.470 -0.003 0.000 0.225 76 S C 1.901 176.560 174.600 0.098 0.000 1.030 76 S CA 1.095 59.392 58.200 0.161 0.000 0.999 76 S CB 0.021 63.306 63.200 0.142 0.000 0.844 76 S HN 0.485 nan 8.310 nan 0.000 0.459 77 Q N 0.746 120.569 119.800 0.039 0.000 2.187 77 Q HA 0.149 4.487 4.340 -0.003 0.000 0.199 77 Q C 1.383 177.400 176.000 0.027 0.000 0.957 77 Q CA 0.911 56.731 55.803 0.029 0.000 0.857 77 Q CB -0.262 28.482 28.738 0.011 0.000 0.929 77 Q HN 0.524 nan 8.270 nan 0.000 0.453 78 K N 0.760 121.171 120.400 0.018 0.000 2.469 78 K HA 0.167 4.486 4.320 -0.003 0.000 0.201 78 K C -0.348 176.282 176.600 0.050 0.000 1.028 78 K CA 0.005 56.304 56.287 0.020 0.000 1.170 78 K CB 0.546 33.045 32.500 -0.001 0.000 0.874 78 K HN -0.105 nan 8.250 nan 0.000 0.507 79 S N 0.801 116.552 115.700 0.085 0.000 2.385 79 S HA 0.178 4.647 4.470 -0.003 0.000 0.191 79 S C -2.477 172.183 174.600 0.100 0.000 1.196 79 S CA -0.837 57.434 58.200 0.118 0.000 1.178 79 S CB 1.670 65.008 63.200 0.230 0.000 1.258 79 S HN -0.044 nan 8.310 nan 0.000 0.430 80 P HA -0.059 nan 4.420 nan 0.000 0.221 80 P C 0.878 178.193 177.300 0.025 0.000 1.150 80 P CA 0.880 64.002 63.100 0.038 0.000 0.800 80 P CB 0.121 31.835 31.700 0.023 0.000 0.787 81 E N -0.524 119.691 120.200 0.025 0.000 2.265 81 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 81 E C 1.034 177.620 176.600 -0.022 0.000 0.996 81 E CA 0.968 57.369 56.400 0.002 0.000 0.832 81 E CB -0.742 28.960 29.700 0.004 0.000 0.756 81 E HN 0.295 nan 8.360 nan 0.000 0.491 82 L N 0.312 121.530 121.223 -0.008 0.000 3.358 82 L HA 0.218 4.556 4.340 -0.003 0.000 0.301 82 L C 1.685 178.547 176.870 -0.012 0.000 1.276 82 L CA -0.214 54.572 54.840 -0.090 0.000 1.028 82 L CB 0.290 42.202 42.059 -0.245 0.000 1.421 82 L HN 0.029 nan 8.230 nan 0.000 0.604 83 Q N 1.731 121.556 119.800 0.042 0.000 2.045 83 Q HA -0.268 4.071 4.340 -0.003 0.000 0.206 83 Q C 1.678 177.707 176.000 0.049 0.000 0.991 83 Q CA 2.891 58.738 55.803 0.073 0.000 0.851 83 Q CB 0.125 28.888 28.738 0.041 0.000 0.911 83 Q HN 0.712 nan 8.270 nan 0.000 0.418 84 E N -0.175 120.022 120.200 -0.006 0.000 2.106 84 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 84 E C 1.821 178.417 176.600 -0.008 0.000 0.984 84 E CA 1.333 57.716 56.400 -0.028 0.000 0.806 84 E CB -0.147 29.512 29.700 -0.068 0.000 0.750 84 E HN 0.436 nan 8.360 nan 0.000 0.458 85 E N 0.812 120.974 120.200 -0.063 0.000 2.047 85 E HA -0.085 4.264 4.350 -0.003 0.000 0.191 85 E C 1.760 178.281 176.600 -0.131 0.000 0.987 85 E CA 1.137 57.468 56.400 -0.116 0.000 0.799 85 E CB -0.345 29.189 29.700 -0.276 0.000 0.752 85 E HN 0.288 nan 8.360 nan 0.000 0.449 86 F N 0.356 120.243 119.950 -0.106 0.000 2.113 86 F HA -0.076 4.449 4.527 -0.003 0.000 0.297 86 F C 2.441 178.191 175.800 -0.083 0.000 1.103 86 F CA 0.783 58.673 58.000 -0.183 0.000 1.248 86 F CB -0.403 38.543 39.000 -0.090 0.000 0.999 86 F HN 0.167 nan 8.300 nan 0.000 0.475 87 G N -1.158 107.758 108.800 0.193 0.000 2.422 87 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.218 87 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.218 87 G C 1.526 176.534 174.900 0.181 0.000 1.146 87 G CA 0.570 45.760 45.100 0.151 0.000 0.769 87 G HN 0.439 nan 8.290 nan 0.000 0.547 88 Y N 1.091 121.387 120.300 -0.007 0.000 2.181 88 Y HA -0.175 4.373 4.550 -0.002 0.000 0.288 88 Y C 2.870 178.764 175.900 -0.011 0.000 1.146 88 Y CA 0.990 59.077 58.100 -0.021 0.000 1.164 88 Y CB 0.149 38.579 38.460 -0.050 0.000 0.982 88 Y HN 0.169 nan 8.280 nan 0.000 0.515 89 N N 0.346 119.062 118.700 0.027 0.000 2.270 89 N HA -0.121 4.618 4.740 -0.003 0.000 0.181 89 N C 1.832 177.440 175.510 0.164 0.000 1.016 89 N CA 1.061 54.087 53.050 -0.039 0.000 0.870 89 N CB -0.379 37.925 38.487 -0.305 0.000 0.979 89 N HN 0.418 nan 8.380 nan 0.000 0.431 90 A N 1.683 124.627 122.820 0.206 0.000 1.902 90 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 90 A C 2.040 179.702 177.584 0.129 0.000 1.181 90 A CA 1.166 53.342 52.037 0.232 0.000 0.623 90 A CB -0.234 18.878 19.000 0.188 0.000 0.818 90 A HN 0.099 nan 8.150 nan 0.000 0.443 91 E N -0.372 119.897 120.200 0.115 0.000 2.110 91 E HA -0.112 4.237 4.350 -0.003 0.000 0.193 91 E C 2.100 178.737 176.600 0.062 0.000 0.988 91 E CA 1.634 58.086 56.400 0.087 0.000 0.804 91 E CB -0.847 28.922 29.700 0.115 0.000 0.745 91 E HN 0.568 nan 8.360 nan 0.000 0.458 92 T N 1.085 115.667 114.554 0.047 0.000 2.770 92 T HA -0.135 4.213 4.350 -0.003 0.000 0.263 92 T C 1.858 176.571 174.700 0.023 0.000 1.039 92 T CA 1.226 63.329 62.100 0.005 0.000 1.142 92 T CB -0.086 68.745 68.868 -0.061 0.000 0.868 92 T HN -0.008 nan 8.240 nan 0.000 0.435 93 Q N 1.023 120.861 119.800 0.063 0.000 2.170 93 Q HA 0.018 4.357 4.340 -0.003 0.000 0.203 93 Q C 2.131 178.148 176.000 0.029 0.000 0.976 93 Q CA 1.483 57.319 55.803 0.055 0.000 0.858 93 Q CB -0.095 28.696 28.738 0.088 0.000 0.907 93 Q HN 0.424 nan 8.270 nan 0.000 0.433 94 K N -0.806 119.611 120.400 0.027 0.000 2.062 94 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 94 K C 1.924 178.542 176.600 0.029 0.000 1.051 94 K CA 0.870 57.166 56.287 0.015 0.000 0.941 94 K CB -0.161 32.343 32.500 0.008 0.000 0.719 94 K HN 0.127 nan 8.250 nan 0.000 0.440 95 L N 1.557 122.794 121.223 0.023 0.000 1.994 95 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 95 L C 1.995 178.876 176.870 0.019 0.000 1.071 95 L CA 1.475 56.325 54.840 0.016 0.000 0.745 95 L CB -0.349 41.712 42.059 0.003 0.000 0.892 95 L HN 0.134 nan 8.230 nan 0.000 0.431 96 L N -1.249 119.980 121.223 0.011 0.000 2.013 96 L HA -0.372 3.967 4.340 -0.003 0.000 0.212 96 L C 2.852 179.770 176.870 0.081 0.000 1.073 96 L CA 1.757 56.614 54.840 0.030 0.000 0.753 96 L CB -1.089 40.978 42.059 0.014 0.000 0.890 96 L HN 0.560 nan 8.230 nan 0.000 0.432 97 C N 0.479 119.815 119.300 0.060 0.000 2.398 97 C HA -0.261 4.197 4.460 -0.003 0.000 0.276 97 C C 3.035 178.060 174.990 0.058 0.000 1.222 97 C CA 1.764 60.820 59.018 0.063 0.000 1.746 97 C CB -0.700 27.092 27.740 0.087 0.000 2.039 97 C HN 0.491 nan 8.230 nan 0.000 0.470 98 K N 0.161 120.595 120.400 0.057 0.000 2.057 98 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 98 K C 1.833 178.459 176.600 0.043 0.000 1.049 98 K CA 2.090 58.404 56.287 0.045 0.000 0.931 98 K CB -0.463 32.060 32.500 0.039 0.000 0.714 98 K HN 0.693 nan 8.250 nan 0.000 0.440 99 N N -0.774 117.966 118.700 0.067 0.000 2.396 99 N HA -0.065 4.673 4.740 -0.003 0.000 0.180 99 N C 1.514 177.090 175.510 0.111 0.000 1.028 99 N CA 0.531 53.642 53.050 0.102 0.000 0.893 99 N CB 0.067 38.623 38.487 0.116 0.000 0.967 99 N HN 0.288 nan 8.380 nan 0.000 0.440 100 G N 0.343 109.189 108.800 0.077 0.000 2.848 100 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.208 100 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.208 100 G C 1.122 175.950 174.900 -0.120 0.000 1.152 100 G CA 0.134 45.149 45.100 -0.142 0.000 0.789 100 G HN 0.341 nan 8.290 nan 0.000 0.531 101 E N -0.151 120.023 120.200 -0.042 0.000 2.140 101 E HA -0.034 4.315 4.350 -0.003 0.000 0.191 101 E C 2.493 179.071 176.600 -0.037 0.000 0.973 101 E CA 0.879 57.264 56.400 -0.025 0.000 0.829 101 E CB 0.030 29.730 29.700 -0.001 0.000 0.781 101 E HN 0.230 nan 8.360 nan 0.000 0.466 102 T N 1.796 116.327 114.554 -0.038 0.000 2.821 102 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 102 T C 1.792 176.450 174.700 -0.069 0.000 1.046 102 T CA 0.703 62.780 62.100 -0.038 0.000 1.139 102 T CB -0.112 68.744 68.868 -0.019 0.000 0.871 102 T HN 0.014 nan 8.240 nan 0.000 0.454 103 L N 1.270 122.409 121.223 -0.141 0.000 1.988 103 L HA 0.119 4.458 4.340 -0.003 0.000 0.207 103 L C 2.140 178.926 176.870 -0.140 0.000 1.071 103 L CA 1.447 56.157 54.840 -0.218 0.000 0.744 103 L CB -1.005 40.745 42.059 -0.514 0.000 0.893 103 L HN 0.149 nan 8.230 nan 0.000 0.433 104 L N 0.148 121.297 121.223 -0.123 0.000 2.189 104 L HA -0.089 4.249 4.340 -0.003 0.000 0.214 104 L C 2.154 179.031 176.870 0.012 0.000 1.097 104 L CA 2.040 56.857 54.840 -0.038 0.000 0.764 104 L CB -1.491 40.566 42.059 -0.003 0.000 0.900 104 L HN 0.375 nan 8.230 nan 0.000 0.436 105 G N -1.350 107.452 108.800 0.004 0.000 2.404 105 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.214 105 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.214 105 G C 1.619 176.571 174.900 0.087 0.000 1.189 105 G CA 0.698 45.818 45.100 0.033 0.000 0.789 105 G HN 0.606 nan 8.290 nan 0.000 0.533 106 A N 0.235 123.092 122.820 0.063 0.000 1.917 106 A HA -0.012 4.306 4.320 -0.003 0.000 0.219 106 A C 2.589 180.342 177.584 0.283 0.000 1.182 106 A CA 2.072 54.195 52.037 0.143 0.000 0.633 106 A CB -0.711 18.311 19.000 0.038 0.000 0.819 106 A HN 0.292 nan 8.150 nan 0.000 0.448 107 V N 0.783 120.816 119.914 0.199 0.000 2.427 107 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 107 V C 2.259 178.533 176.094 0.301 0.000 1.051 107 V CA 1.950 64.437 62.300 0.311 0.000 1.048 107 V CB -0.956 30.989 31.823 0.204 0.000 0.666 107 V HN 0.546 nan 8.190 nan 0.000 0.456 108 N N -0.089 118.734 118.700 0.204 0.000 2.166 108 N HA -0.175 4.563 4.740 -0.003 0.000 0.186 108 N C 1.693 177.328 175.510 0.208 0.000 1.019 108 N CA 1.534 54.677 53.050 0.156 0.000 0.856 108 N CB -0.415 38.135 38.487 0.105 0.000 0.993 108 N HN 0.532 nan 8.380 nan 0.000 0.426 109 F N 0.846 120.862 119.950 0.111 0.000 2.186 109 F HA -0.088 4.437 4.527 -0.002 0.000 0.299 109 F C 2.123 178.005 175.800 0.138 0.000 1.090 109 F CA 0.695 58.756 58.000 0.102 0.000 1.307 109 F CB -0.577 38.484 39.000 0.102 0.000 1.019 109 F HN -0.076 nan 8.300 nan 0.000 0.489 110 F N 0.368 120.321 119.950 0.005 0.000 2.051 110 F HA -0.197 4.329 4.527 -0.003 0.000 0.296 110 F C 2.250 177.937 175.800 -0.187 0.000 1.122 110 F CA 2.147 60.080 58.000 -0.112 0.000 1.201 110 F CB -1.041 38.014 39.000 0.092 0.000 0.978 110 F HN -0.176 nan 8.300 nan 0.000 0.472 111 V N -0.123 119.781 119.914 -0.017 0.000 2.231 111 V HA -0.382 3.736 4.120 -0.003 0.000 0.248 111 V C 2.717 178.689 176.094 -0.203 0.000 1.054 111 V CA 2.309 64.528 62.300 -0.136 0.000 1.015 111 V CB -1.372 30.456 31.823 0.008 0.000 0.638 111 V HN 0.593 nan 8.190 nan 0.000 0.444 112 S N -0.316 115.304 115.700 -0.133 0.000 2.359 112 S HA -0.268 4.200 4.470 -0.003 0.000 0.223 112 S C 2.167 176.637 174.600 -0.217 0.000 1.039 112 S CA 2.447 60.568 58.200 -0.131 0.000 1.042 112 S CB -0.472 62.694 63.200 -0.056 0.000 0.915 112 S HN 0.653 nan 8.310 nan 0.000 0.439 113 S N 1.361 116.843 115.700 -0.363 0.000 2.359 113 S HA -0.013 4.455 4.470 -0.003 0.000 0.224 113 S C 1.812 176.215 174.600 -0.329 0.000 1.035 113 S CA 1.678 59.639 58.200 -0.398 0.000 1.018 113 S CB -0.523 62.306 63.200 -0.617 0.000 0.876 113 S HN 0.589 nan 8.310 nan 0.000 0.448 114 I N 1.987 122.300 120.570 -0.429 0.000 2.546 114 I HA -0.122 4.046 4.170 -0.003 0.000 0.255 114 I C 2.473 178.455 176.117 -0.225 0.000 1.163 114 I CA 0.612 61.683 61.300 -0.383 0.000 1.457 114 I CB -0.383 37.245 38.000 -0.620 0.000 1.092 114 I HN 0.345 nan 8.210 nan 0.000 0.434 115 N N 0.817 119.396 118.700 -0.201 0.000 2.166 115 N HA -0.163 4.575 4.740 -0.003 0.000 0.186 115 N C 1.715 177.173 175.510 -0.088 0.000 1.019 115 N CA 1.841 54.819 53.050 -0.120 0.000 0.856 115 N CB 0.079 38.505 38.487 -0.101 0.000 0.993 115 N HN 0.236 nan 8.380 nan 0.000 0.426 116 T N 1.796 116.291 114.554 -0.099 0.000 2.746 116 T HA -0.121 4.228 4.350 -0.003 0.000 0.267 116 T C 1.902 176.571 174.700 -0.052 0.000 1.039 116 T CA 0.722 62.781 62.100 -0.068 0.000 1.142 116 T CB -0.290 68.535 68.868 -0.071 0.000 0.866 116 T HN 0.132 nan 8.240 nan 0.000 0.444 117 L N 1.260 122.446 121.223 -0.061 0.000 1.989 117 L HA -0.061 4.277 4.340 -0.003 0.000 0.211 117 L C 2.418 179.288 176.870 0.000 0.000 1.071 117 L CA 1.692 56.517 54.840 -0.024 0.000 0.749 117 L CB -0.912 41.136 42.059 -0.017 0.000 0.890 117 L HN 0.076 nan 8.230 nan 0.000 0.431 118 V N -1.057 118.860 119.914 0.005 0.000 2.229 118 V HA -0.278 3.841 4.120 -0.003 0.000 0.243 118 V C 2.484 178.574 176.094 -0.007 0.000 1.042 118 V CA 2.259 64.568 62.300 0.014 0.000 1.000 118 V CB -0.897 30.941 31.823 0.024 0.000 0.637 118 V HN 0.516 nan 8.190 nan 0.000 0.446 119 T N -1.006 113.537 114.554 -0.017 0.000 2.759 119 T HA -0.231 4.118 4.350 -0.003 0.000 0.269 119 T C 1.833 176.524 174.700 -0.015 0.000 1.042 119 T CA 2.195 64.284 62.100 -0.018 0.000 1.140 119 T CB -0.023 68.830 68.868 -0.026 0.000 0.864 119 T HN 0.466 nan 8.240 nan 0.000 0.455 120 K N -0.824 119.566 120.400 -0.016 0.000 2.378 120 K HA 0.058 4.376 4.320 -0.003 0.000 0.222 120 K C 2.373 178.969 176.600 -0.008 0.000 1.178 120 K CA 0.668 56.947 56.287 -0.012 0.000 0.827 120 K CB -0.155 32.336 32.500 -0.016 0.000 1.412 120 K HN 0.059 nan 8.250 nan 0.000 0.443 121 T N 2.191 116.740 114.554 -0.008 0.000 2.635 121 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 121 T C 1.927 176.628 174.700 0.001 0.000 1.040 121 T CA 2.000 64.099 62.100 -0.001 0.000 1.156 121 T CB -0.190 68.678 68.868 -0.000 0.000 0.863 121 T HN 0.227 nan 8.240 nan 0.000 0.430 122 M N 0.481 120.078 119.600 -0.005 0.000 2.229 122 M HA -0.024 4.454 4.480 -0.003 0.000 0.264 122 M C 2.447 178.742 176.300 -0.009 0.000 1.063 122 M CA 1.097 56.389 55.300 -0.013 0.000 1.114 122 M CB -0.222 32.362 32.600 -0.027 0.000 1.387 122 M HN 0.079 nan 8.290 nan 0.000 0.420 123 E N 0.459 120.655 120.200 -0.006 0.000 2.152 123 E HA -0.181 4.167 4.350 -0.003 0.000 0.192 123 E C 1.385 177.987 176.600 0.002 0.000 0.983 123 E CA 1.210 57.608 56.400 -0.003 0.000 0.818 123 E CB -0.276 29.422 29.700 -0.004 0.000 0.758 123 E HN 0.484 nan 8.360 nan 0.000 0.467 124 D N -0.101 120.302 120.400 0.004 0.000 2.092 124 D HA -0.129 4.510 4.640 -0.003 0.000 0.193 124 D C 1.742 178.050 176.300 0.012 0.000 0.994 124 D CA 2.058 56.063 54.000 0.010 0.000 0.828 124 D CB 0.009 40.817 40.800 0.013 0.000 0.963 124 D HN 0.009 nan 8.370 nan 0.000 0.450 125 T N 0.252 114.812 114.554 0.011 0.000 2.674 125 T HA -0.112 4.236 4.350 -0.003 0.000 0.265 125 T C 2.060 176.765 174.700 0.009 0.000 1.039 125 T CA 1.007 63.112 62.100 0.008 0.000 1.150 125 T CB -0.438 68.431 68.868 0.001 0.000 0.864 125 T HN 0.159 nan 8.240 nan 0.000 0.427 126 L N 0.782 122.009 121.223 0.007 0.000 2.127 126 L HA -0.097 4.242 4.340 -0.003 0.000 0.211 126 L C 2.732 179.617 176.870 0.025 0.000 1.089 126 L CA 0.937 55.786 54.840 0.015 0.000 0.757 126 L CB -0.549 41.514 42.059 0.006 0.000 0.899 126 L HN 0.320 nan 8.230 nan 0.000 0.434 127 M N -0.484 119.128 119.600 0.020 0.000 2.213 127 M HA -0.164 4.314 4.480 -0.003 0.000 0.263 127 M C 1.954 178.274 176.300 0.034 0.000 1.062 127 M CA 1.843 57.157 55.300 0.023 0.000 1.105 127 M CB -0.520 32.090 32.600 0.016 0.000 1.385 127 M HN 0.169 nan 8.290 nan 0.000 0.417 128 T N 0.125 114.699 114.554 0.035 0.000 3.014 128 T HA 0.001 4.349 4.350 -0.003 0.000 0.263 128 T C 1.826 176.577 174.700 0.086 0.000 1.078 128 T CA 0.841 62.968 62.100 0.045 0.000 1.135 128 T CB -0.068 68.812 68.868 0.020 0.000 0.895 128 T HN 0.220 nan 8.240 nan 0.000 0.480 129 V N 1.538 121.502 119.914 0.085 0.000 2.427 129 V HA -0.128 3.990 4.120 -0.003 0.000 0.248 129 V C 2.372 178.575 176.094 0.181 0.000 1.051 129 V CA 1.516 63.911 62.300 0.158 0.000 1.048 129 V CB -0.403 31.483 31.823 0.104 0.000 0.666 129 V HN 0.442 nan 8.190 nan 0.000 0.456 130 K N -0.415 120.043 120.400 0.096 0.000 2.097 130 K HA -0.167 4.152 4.320 -0.003 0.000 0.205 130 K C 2.290 178.922 176.600 0.053 0.000 1.050 130 K CA 1.268 57.591 56.287 0.059 0.000 0.938 130 K CB -0.158 32.362 32.500 0.034 0.000 0.718 130 K HN 0.507 nan 8.250 nan 0.000 0.442 131 Q N -0.443 119.402 119.800 0.074 0.000 2.084 131 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 131 Q C 1.961 178.018 176.000 0.095 0.000 0.978 131 Q CA 1.708 57.551 55.803 0.068 0.000 0.844 131 Q CB -0.207 28.571 28.738 0.067 0.000 0.898 131 Q HN 0.403 nan 8.270 nan 0.000 0.426 132 Y N 1.669 121.990 120.300 0.035 0.000 2.181 132 Y HA -0.198 4.351 4.550 -0.002 0.000 0.288 132 Y C 1.634 177.595 175.900 0.100 0.000 1.146 132 Y CA 1.781 59.919 58.100 0.063 0.000 1.164 132 Y CB -0.129 38.353 38.460 0.037 0.000 0.982 132 Y HN 0.061 nan 8.280 nan 0.000 0.515 133 E N 0.549 120.521 120.200 -0.381 0.000 2.077 133 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 133 E C 2.445 178.906 176.600 -0.231 0.000 0.989 133 E CA 0.998 57.135 56.400 -0.439 0.000 0.800 133 E CB -0.385 29.208 29.700 -0.178 0.000 0.746 133 E HN 0.593 nan 8.360 nan 0.000 0.452 134 A N 1.720 124.473 122.820 -0.111 0.000 1.908 134 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 134 A C 2.425 179.978 177.584 -0.052 0.000 1.181 134 A CA 1.872 53.873 52.037 -0.060 0.000 0.627 134 A CB -0.693 18.294 19.000 -0.022 0.000 0.818 134 A HN 0.300 nan 8.150 nan 0.000 0.445 135 A N -0.767 122.032 122.820 -0.034 0.000 1.930 135 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 135 A C 2.274 179.849 177.584 -0.015 0.000 1.175 135 A CA 1.540 53.592 52.037 0.025 0.000 0.627 135 A CB -0.482 18.586 19.000 0.113 0.000 0.815 135 A HN 0.517 nan 8.150 nan 0.000 0.443 136 R N -0.729 119.685 120.500 -0.143 0.000 2.066 136 R HA -0.104 4.234 4.340 -0.003 0.000 0.232 136 R C 1.772 177.954 176.300 -0.196 0.000 1.131 136 R CA 1.493 57.392 56.100 -0.335 0.000 0.955 136 R CB -0.369 29.693 30.300 -0.395 0.000 0.851 136 R HN 0.398 nan 8.270 nan 0.000 0.432 137 L N 1.392 122.532 121.223 -0.138 0.000 2.093 137 L HA -0.099 4.240 4.340 -0.003 0.000 0.208 137 L C 2.087 178.930 176.870 -0.046 0.000 1.085 137 L CA 1.675 56.463 54.840 -0.086 0.000 0.755 137 L CB -0.897 41.118 42.059 -0.073 0.000 0.904 137 L HN 0.223 nan 8.230 nan 0.000 0.435 138 E N -1.865 118.323 120.200 -0.019 0.000 2.150 138 E HA -0.254 4.095 4.350 -0.003 0.000 0.193 138 E C 2.048 178.685 176.600 0.062 0.000 0.985 138 E CA 0.919 57.327 56.400 0.014 0.000 0.814 138 E CB -0.214 29.496 29.700 0.017 0.000 0.752 138 E HN 0.465 nan 8.360 nan 0.000 0.466 139 Y N 2.057 122.310 120.300 -0.078 0.000 2.242 139 Y HA -0.191 4.357 4.550 -0.003 0.000 0.291 139 Y C 1.568 177.463 175.900 -0.009 0.000 1.137 139 Y CA 1.483 59.557 58.100 -0.043 0.000 1.181 139 Y CB 0.012 38.359 38.460 -0.187 0.000 0.989 139 Y HN -0.077 nan 8.280 nan 0.000 0.527 140 D N 0.183 120.483 120.400 -0.167 0.000 2.097 140 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 140 D C 2.324 178.514 176.300 -0.183 0.000 0.984 140 D CA 1.568 55.422 54.000 -0.242 0.000 0.826 140 D CB -0.580 40.138 40.800 -0.137 0.000 0.973 140 D HN 0.456 nan 8.370 nan 0.000 0.460 141 A N 0.099 122.865 122.820 -0.090 0.000 1.933 141 A HA -0.230 4.089 4.320 -0.003 0.000 0.218 141 A C 2.184 179.747 177.584 -0.035 0.000 1.175 141 A CA 1.369 53.373 52.037 -0.054 0.000 0.628 141 A CB -1.032 17.958 19.000 -0.018 0.000 0.814 141 A HN 0.348 nan 8.150 nan 0.000 0.444 142 Y N 1.765 121.974 120.300 -0.152 0.000 2.070 142 Y HA -0.312 4.236 4.550 -0.004 0.000 0.280 142 Y C 2.574 178.365 175.900 -0.181 0.000 1.148 142 Y CA 2.445 60.463 58.100 -0.136 0.000 1.125 142 Y CB -0.480 37.918 38.460 -0.104 0.000 0.975 142 Y HN 0.455 nan 8.280 nan 0.000 0.492 143 R N -1.466 118.769 120.500 -0.441 0.000 2.115 143 R HA -0.080 4.258 4.340 -0.003 0.000 0.230 143 R C 2.012 178.112 176.300 -0.333 0.000 1.111 143 R CA 1.732 57.525 56.100 -0.512 0.000 0.976 143 R CB -1.235 28.782 30.300 -0.472 0.000 0.870 143 R HN 0.199 nan 8.270 nan 0.000 0.445 144 T N 1.293 115.700 114.554 -0.244 0.000 2.788 144 T HA -0.170 4.178 4.350 -0.003 0.000 0.268 144 T C 1.333 175.942 174.700 -0.151 0.000 1.044 144 T CA 1.879 63.880 62.100 -0.166 0.000 1.139 144 T CB -0.402 68.392 68.868 -0.123 0.000 0.867 144 T HN 0.385 nan 8.240 nan 0.000 0.454 145 D N 0.592 120.897 120.400 -0.158 0.000 2.144 145 D HA -0.067 4.571 4.640 -0.003 0.000 0.199 145 D C 1.936 178.141 176.300 -0.159 0.000 0.984 145 D CA 0.625 54.550 54.000 -0.125 0.000 0.834 145 D CB -0.343 40.406 40.800 -0.085 0.000 0.955 145 D HN 0.125 nan 8.370 nan 0.000 0.465 146 L N 0.747 121.815 121.223 -0.259 0.000 2.046 146 L HA -0.052 4.287 4.340 -0.003 0.000 0.208 146 L C 2.293 179.065 176.870 -0.164 0.000 1.077 146 L CA 1.588 56.276 54.840 -0.253 0.000 0.747 146 L CB -0.701 41.123 42.059 -0.392 0.000 0.896 146 L HN 0.104 nan 8.230 nan 0.000 0.432 147 E N -0.483 119.624 120.200 -0.153 0.000 2.047 147 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 147 E C 1.537 178.088 176.600 -0.082 0.000 0.987 147 E CA 1.184 57.519 56.400 -0.108 0.000 0.799 147 E CB -0.070 29.568 29.700 -0.102 0.000 0.752 147 E HN 0.626 nan 8.360 nan 0.000 0.449 148 E N 0.292 120.444 120.200 -0.080 0.000 2.438 148 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 148 E C 1.047 177.614 176.600 -0.054 0.000 1.110 148 E CA 0.179 56.543 56.400 -0.060 0.000 0.893 148 E CB 0.310 29.977 29.700 -0.055 0.000 0.990 148 E HN 0.134 nan 8.360 nan 0.000 0.490 149 L N -0.238 120.948 121.223 -0.062 0.000 2.730 149 L HA 0.188 4.526 4.340 -0.003 0.000 0.236 149 L C 1.851 178.693 176.870 -0.046 0.000 1.061 149 L CA 0.808 55.617 54.840 -0.052 0.000 0.898 149 L CB 0.353 42.376 42.059 -0.061 0.000 1.270 149 L HN -0.013 nan 8.230 nan 0.000 0.500 150 S N -0.110 115.557 115.700 -0.054 0.000 2.395 150 S HA 0.026 4.494 4.470 -0.003 0.000 0.225 150 S C 1.050 175.629 174.600 -0.036 0.000 1.027 150 S CA 0.381 58.554 58.200 -0.045 0.000 0.965 150 S CB -0.130 63.038 63.200 -0.052 0.000 0.812 150 S HN 0.127 nan 8.310 nan 0.000 0.482 151 L N 2.261 123.461 121.223 -0.038 0.000 2.858 151 L HA 0.312 4.651 4.340 -0.003 0.000 0.243 151 L C 0.936 177.790 176.870 -0.027 0.000 1.416 151 L CA 0.022 54.843 54.840 -0.031 0.000 1.182 151 L CB -1.151 40.888 42.059 -0.033 0.000 1.564 151 L HN 0.280 nan 8.230 nan 0.000 0.436 152 G N -0.936 107.849 108.800 -0.025 0.000 3.255 152 G HA2 0.293 4.252 3.960 -0.003 0.000 0.161 152 G HA3 0.293 4.252 3.960 -0.003 0.000 0.161 152 G C -1.987 172.903 174.900 -0.018 0.000 1.173 152 G CA -0.220 44.868 45.100 -0.021 0.000 1.106 152 G HN 0.109 nan 8.290 nan 0.000 0.650 153 P HA 0.162 nan 4.420 nan 0.000 0.279 153 P C 0.225 177.517 177.300 -0.013 0.000 1.451 153 P CA -0.024 63.068 63.100 -0.013 0.000 0.783 153 P CB -0.111 31.583 31.700 -0.011 0.000 1.490 154 R N 1.261 121.751 120.500 -0.016 0.000 1.083 154 R HA -0.153 4.185 4.340 -0.003 0.000 0.424 154 R C -1.512 174.778 176.300 -0.016 0.000 1.365 154 R CA 1.137 57.227 56.100 -0.016 0.000 1.384 154 R CB -1.405 28.887 30.300 -0.013 0.000 3.781 154 R HN 0.220 nan 8.270 nan 0.000 0.496 155 D N 1.245 121.634 120.400 -0.018 0.000 2.969 155 D HA 0.204 4.842 4.640 -0.003 0.000 0.127 155 D C -1.197 175.089 176.300 -0.022 0.000 0.974 155 D CA 0.455 54.445 54.000 -0.018 0.000 1.703 155 D CB 0.308 41.096 40.800 -0.020 0.000 1.540 155 D HN 0.661 nan 8.370 nan 0.000 0.821 156 A N 1.204 124.014 122.820 -0.017 0.000 2.956 156 A HA 0.656 4.974 4.320 -0.003 0.000 0.294 156 A C 0.713 178.290 177.584 -0.012 0.000 0.993 156 A CA 0.095 52.121 52.037 -0.018 0.000 1.032 156 A CB 0.571 19.561 19.000 -0.017 0.000 1.129 156 A HN 0.329 nan 8.150 nan 0.000 0.505 174 D N 1.122 121.503 120.400 -0.031 0.000 2.097 174 D HA -0.129 4.510 4.640 -0.003 0.000 0.195 174 D C 1.289 177.570 176.300 -0.032 0.000 0.989 174 D CA 1.558 55.536 54.000 -0.037 0.000 0.827 174 D CB 0.042 40.826 40.800 -0.027 0.000 0.966 174 D HN 0.278 nan 8.370 nan 0.000 0.456 175 K N -0.491 119.907 120.400 -0.004 0.000 2.063 175 K HA -0.220 4.099 4.320 -0.003 0.000 0.208 175 K C 2.295 178.928 176.600 0.055 0.000 1.048 175 K CA 1.006 57.303 56.287 0.017 0.000 0.928 175 K CB -0.247 32.267 32.500 0.023 0.000 0.713 175 K HN 0.133 nan 8.250 nan 0.000 0.442 176 Y N 1.687 121.949 120.300 -0.064 0.000 2.145 176 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 176 Y C 1.739 177.636 175.900 -0.006 0.000 1.145 176 Y CA 1.901 59.974 58.100 -0.045 0.000 1.148 176 Y CB -0.353 38.012 38.460 -0.159 0.000 0.981 176 Y HN 0.165 nan 8.280 nan 0.000 0.507 177 E N 0.193 120.146 120.200 -0.411 0.000 2.077 177 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 177 E C 2.275 178.717 176.600 -0.264 0.000 0.989 177 E CA 1.207 57.328 56.400 -0.465 0.000 0.800 177 E CB -0.161 29.369 29.700 -0.284 0.000 0.746 177 E HN 0.351 nan 8.360 nan 0.000 0.452 178 K N 0.749 121.059 120.400 -0.150 0.000 2.002 178 K HA -0.169 4.150 4.320 -0.003 0.000 0.209 178 K C 2.096 178.643 176.600 -0.089 0.000 1.048 178 K CA 0.851 57.078 56.287 -0.100 0.000 0.930 178 K CB -0.088 32.377 32.500 -0.057 0.000 0.714 178 K HN 0.084 nan 8.250 nan 0.000 0.438 179 L N 1.819 123.017 121.223 -0.041 0.000 2.046 179 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 179 L C 2.654 179.495 176.870 -0.047 0.000 1.077 179 L CA 1.504 56.355 54.840 0.019 0.000 0.747 179 L CB -1.154 40.989 42.059 0.139 0.000 0.896 179 L HN 0.286 nan 8.230 nan 0.000 0.432 180 R N -0.597 119.835 120.500 -0.113 0.000 2.105 180 R HA -0.168 4.170 4.340 -0.003 0.000 0.239 180 R C 2.151 178.256 176.300 -0.324 0.000 1.135 180 R CA 1.567 57.468 56.100 -0.332 0.000 0.967 180 R CB -0.414 29.640 30.300 -0.409 0.000 0.861 180 R HN 0.439 nan 8.270 nan 0.000 0.442 181 G N 0.301 108.962 108.800 -0.230 0.000 2.394 181 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.215 181 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.215 181 G C 0.857 175.652 174.900 -0.175 0.000 1.165 181 G CA 0.774 45.759 45.100 -0.192 0.000 0.784 181 G HN 0.313 nan 8.290 nan 0.000 0.535 182 D N 0.565 120.880 120.400 -0.141 0.000 2.116 182 D HA -0.162 4.476 4.640 -0.003 0.000 0.193 182 D C 2.951 179.169 176.300 -0.136 0.000 0.998 182 D CA 1.882 55.816 54.000 -0.111 0.000 0.836 182 D CB -0.726 40.037 40.800 -0.063 0.000 0.951 182 D HN 0.343 nan 8.370 nan 0.000 0.449 183 V N -0.535 119.272 119.914 -0.177 0.000 2.515 183 V HA -0.070 4.049 4.120 -0.003 0.000 0.250 183 V C 2.277 178.247 176.094 -0.207 0.000 1.058 183 V CA 1.778 63.964 62.300 -0.190 0.000 1.064 183 V CB -0.944 30.717 31.823 -0.269 0.000 0.675 183 V HN 0.128 nan 8.190 nan 0.000 0.461 184 A N 0.946 123.621 122.820 -0.241 0.000 1.908 184 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 184 A C 2.204 179.656 177.584 -0.221 0.000 1.181 184 A CA 2.379 54.285 52.037 -0.217 0.000 0.627 184 A CB -0.701 18.174 19.000 -0.209 0.000 0.818 184 A HN 0.623 nan 8.150 nan 0.000 0.445 185 I N -0.774 119.650 120.570 -0.244 0.000 2.202 185 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 185 I C 2.483 178.377 176.117 -0.371 0.000 1.091 185 I CA 1.467 62.552 61.300 -0.358 0.000 1.368 185 I CB -0.287 37.519 38.000 -0.323 0.000 1.058 185 I HN 0.255 nan 8.210 nan 0.000 0.410 186 K N 0.744 121.029 120.400 -0.192 0.000 2.057 186 K HA -0.149 4.170 4.320 -0.003 0.000 0.207 186 K C 2.128 178.696 176.600 -0.053 0.000 1.049 186 K CA 1.315 57.560 56.287 -0.070 0.000 0.931 186 K CB -0.251 32.233 32.500 -0.026 0.000 0.714 186 K HN 0.290 nan 8.250 nan 0.000 0.440 187 L N 1.041 122.207 121.223 -0.095 0.000 2.083 187 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 187 L C 2.606 179.439 176.870 -0.061 0.000 1.083 187 L CA 1.268 56.065 54.840 -0.072 0.000 0.752 187 L CB -0.299 41.704 42.059 -0.094 0.000 0.899 187 L HN 0.178 nan 8.230 nan 0.000 0.433 188 K N 0.093 120.421 120.400 -0.120 0.000 2.031 188 K HA -0.130 4.188 4.320 -0.003 0.000 0.205 188 K C 2.195 178.817 176.600 0.036 0.000 1.049 188 K CA 1.330 57.556 56.287 -0.102 0.000 0.939 188 K CB -0.132 32.236 32.500 -0.220 0.000 0.717 188 K HN 0.146 nan 8.250 nan 0.000 0.438 189 F N 0.780 120.712 119.950 -0.031 0.000 2.102 189 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 189 F C 2.317 178.105 175.800 -0.021 0.000 1.105 189 F CA 0.097 58.083 58.000 -0.024 0.000 1.239 189 F CB -0.198 38.788 39.000 -0.023 0.000 0.991 189 F HN 0.103 nan 8.300 nan 0.000 0.474 190 L N 1.174 122.503 121.223 0.178 0.000 2.013 190 L HA -0.269 4.069 4.340 -0.003 0.000 0.212 190 L C 2.178 179.082 176.870 0.056 0.000 1.073 190 L CA 2.143 57.033 54.840 0.084 0.000 0.753 190 L CB -0.931 41.151 42.059 0.038 0.000 0.890 190 L HN 0.108 nan 8.230 nan 0.000 0.432 191 E N -0.180 120.047 120.200 0.045 0.000 2.106 191 E HA -0.224 4.124 4.350 -0.003 0.000 0.192 191 E C 2.047 178.675 176.600 0.047 0.000 0.984 191 E CA 1.682 58.100 56.400 0.029 0.000 0.806 191 E CB -0.198 29.508 29.700 0.011 0.000 0.750 191 E HN 0.667 nan 8.360 nan 0.000 0.458 192 E N -0.110 120.133 120.200 0.071 0.000 2.077 192 E HA -0.156 4.193 4.350 -0.003 0.000 0.193 192 E C 1.991 178.621 176.600 0.051 0.000 0.989 192 E CA 0.955 57.395 56.400 0.068 0.000 0.800 192 E CB -0.140 29.622 29.700 0.105 0.000 0.746 192 E HN 0.260 nan 8.360 nan 0.000 0.452 193 N N 0.795 119.526 118.700 0.052 0.000 2.270 193 N HA -0.146 4.592 4.740 -0.003 0.000 0.181 193 N C 1.689 177.225 175.510 0.043 0.000 1.016 193 N CA 0.719 53.788 53.050 0.032 0.000 0.870 193 N CB 0.083 38.582 38.487 0.020 0.000 0.979 193 N HN 0.080 nan 8.380 nan 0.000 0.431 194 K N 1.088 121.520 120.400 0.053 0.000 2.057 194 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 194 K C 2.096 178.752 176.600 0.093 0.000 1.049 194 K CA 0.849 57.182 56.287 0.077 0.000 0.931 194 K CB -0.049 32.491 32.500 0.066 0.000 0.714 194 K HN 0.124 nan 8.250 nan 0.000 0.440 195 I N 1.073 121.689 120.570 0.077 0.000 2.179 195 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 195 I C 2.258 178.434 176.117 0.099 0.000 1.088 195 I CA 1.422 62.773 61.300 0.085 0.000 1.357 195 I CB -0.222 37.811 38.000 0.054 0.000 1.051 195 I HN 0.175 nan 8.210 nan 0.000 0.409 196 K N 0.475 120.918 120.400 0.072 0.000 2.002 196 K HA -0.125 4.194 4.320 -0.003 0.000 0.209 196 K C 2.080 178.746 176.600 0.109 0.000 1.048 196 K CA 1.323 57.660 56.287 0.084 0.000 0.930 196 K CB -0.319 32.210 32.500 0.047 0.000 0.714 196 K HN 0.099 nan 8.250 nan 0.000 0.438 197 V N 1.431 121.384 119.914 0.065 0.000 2.255 197 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 197 V C 2.343 178.451 176.094 0.023 0.000 1.051 197 V CA 1.612 63.929 62.300 0.029 0.000 1.018 197 V CB -0.371 31.448 31.823 -0.007 0.000 0.641 197 V HN 0.350 nan 8.190 nan 0.000 0.445 198 M N -0.619 119.004 119.600 0.039 0.000 2.175 198 M HA -0.135 4.344 4.480 -0.003 0.000 0.264 198 M C 2.216 178.557 176.300 0.068 0.000 1.063 198 M CA 1.676 56.986 55.300 0.017 0.000 1.119 198 M CB -1.702 30.924 32.600 0.042 0.000 1.377 198 M HN 0.552 nan 8.290 nan 0.000 0.415 199 H N 0.544 119.638 119.070 0.041 0.000 2.353 199 H HA -0.142 4.413 4.556 -0.003 0.000 0.300 199 H C 2.111 177.486 175.328 0.077 0.000 1.090 199 H CA 1.862 57.944 56.048 0.055 0.000 1.327 199 H CB 0.104 29.895 29.762 0.049 0.000 1.383 199 H HN 0.364 nan 8.280 nan 0.000 0.508 200 K N -0.036 120.403 120.400 0.065 0.000 2.031 200 K HA -0.108 4.211 4.320 -0.003 0.000 0.205 200 K C 2.341 178.984 176.600 0.072 0.000 1.049 200 K CA 0.976 57.295 56.287 0.054 0.000 0.939 200 K CB 0.205 32.788 32.500 0.140 0.000 0.717 200 K HN 0.247 nan 8.250 nan 0.000 0.438 201 Q N 0.766 120.611 119.800 0.074 0.000 2.124 201 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 201 Q C 2.248 178.424 176.000 0.294 0.000 0.977 201 Q CA 1.224 57.116 55.803 0.149 0.000 0.850 201 Q CB -0.200 28.513 28.738 -0.042 0.000 0.901 201 Q HN 0.388 nan 8.270 nan 0.000 0.429 202 L N -0.068 121.258 121.223 0.171 0.000 2.093 202 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 202 L C 2.358 179.316 176.870 0.147 0.000 1.085 202 L CA 0.428 55.368 54.840 0.168 0.000 0.755 202 L CB -0.479 41.615 42.059 0.057 0.000 0.904 202 L HN 0.179 nan 8.230 nan 0.000 0.435 203 L N -0.073 121.164 121.223 0.024 0.000 1.994 203 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 203 L C 2.332 179.286 176.870 0.140 0.000 1.071 203 L CA 1.838 56.691 54.840 0.021 0.000 0.745 203 L CB -0.392 41.587 42.059 -0.133 0.000 0.892 203 L HN 0.083 nan 8.230 nan 0.000 0.431 204 L N -1.841 119.485 121.223 0.170 0.000 2.027 204 L HA -0.214 4.124 4.340 -0.003 0.000 0.206 204 L C 2.513 179.508 176.870 0.209 0.000 1.074 204 L CA 1.522 56.480 54.840 0.196 0.000 0.745 204 L CB -0.855 41.371 42.059 0.278 0.000 0.898 204 L HN 0.293 nan 8.230 nan 0.000 0.433 205 F N 0.744 120.762 119.950 0.114 0.000 2.091 205 F HA -0.330 4.196 4.527 -0.002 0.000 0.299 205 F C 2.709 178.502 175.800 -0.013 0.000 1.103 205 F CA 2.219 60.203 58.000 -0.027 0.000 1.228 205 F CB -0.346 38.456 39.000 -0.331 0.000 0.984 205 F HN 0.115 nan 8.300 nan 0.000 0.477 206 H N 0.063 119.177 119.070 0.073 0.000 2.352 206 H HA -0.182 4.372 4.556 -0.003 0.000 0.299 206 H C 2.248 177.543 175.328 -0.055 0.000 1.097 206 H CA 2.333 58.375 56.048 -0.010 0.000 1.311 206 H CB -0.794 28.998 29.762 0.050 0.000 1.377 206 H HN 0.434 nan 8.280 nan 0.000 0.504 207 N N -0.587 118.077 118.700 -0.061 0.000 2.084 207 N HA -0.182 4.556 4.740 -0.003 0.000 0.190 207 N C 2.017 177.455 175.510 -0.120 0.000 1.030 207 N CA 0.968 53.954 53.050 -0.107 0.000 0.849 207 N CB -0.162 38.323 38.487 -0.003 0.000 1.012 207 N HN 0.456 nan 8.380 nan 0.000 0.423 208 A N 0.889 123.640 122.820 -0.114 0.000 1.865 208 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 208 A C 2.403 179.909 177.584 -0.129 0.000 1.191 208 A CA 1.395 53.362 52.037 -0.118 0.000 0.623 208 A CB -0.981 17.932 19.000 -0.146 0.000 0.826 208 A HN 0.204 nan 8.150 nan 0.000 0.444 209 V N 0.901 120.659 119.914 -0.260 0.000 2.392 209 V HA -0.270 3.848 4.120 -0.003 0.000 0.249 209 V C 3.059 179.209 176.094 0.092 0.000 1.059 209 V CA 2.535 64.751 62.300 -0.140 0.000 1.051 209 V CB -0.833 30.812 31.823 -0.297 0.000 0.658 209 V HN 0.868 nan 8.190 nan 0.000 0.455 210 S N 0.803 116.447 115.700 -0.093 0.000 2.357 210 S HA -0.078 4.390 4.470 -0.003 0.000 0.221 210 S C 2.126 176.796 174.600 0.116 0.000 1.031 210 S CA 1.154 59.331 58.200 -0.039 0.000 0.982 210 S CB -0.510 62.551 63.200 -0.233 0.000 0.853 210 S HN 0.553 nan 8.310 nan 0.000 0.458 211 A N 0.500 123.347 122.820 0.045 0.000 2.024 211 A HA -0.033 4.285 4.320 -0.003 0.000 0.220 211 A C 1.773 179.406 177.584 0.081 0.000 1.164 211 A CA 1.280 53.347 52.037 0.050 0.000 0.643 211 A CB -1.170 17.839 19.000 0.015 0.000 0.806 211 A HN 0.751 nan 8.150 nan 0.000 0.451 212 Y N -1.010 119.260 120.300 -0.050 0.000 2.550 212 Y HA 0.289 4.837 4.550 -0.003 0.000 0.351 212 Y C 0.187 175.735 175.900 -0.587 0.000 1.160 212 Y CA -0.590 57.355 58.100 -0.259 0.000 1.337 212 Y CB -0.617 37.655 38.460 -0.313 0.000 1.196 212 Y HN 0.261 nan 8.280 nan 0.000 0.498 213 F N -2.883 116.956 119.950 -0.185 0.000 2.706 213 F HA 0.232 4.757 4.527 -0.003 0.000 0.370 213 F C 2.036 177.754 175.800 -0.136 0.000 0.828 213 F CA 0.383 58.249 58.000 -0.222 0.000 1.028 213 F CB -0.790 38.111 39.000 -0.164 0.000 0.981 213 F HN 0.003 nan 8.300 nan 0.000 0.617 214 A N 0.591 123.459 122.820 0.080 0.000 1.832 214 A HA 0.086 4.405 4.320 -0.003 0.000 0.214 214 A C 2.337 179.919 177.584 -0.003 0.000 1.200 214 A CA 1.941 53.997 52.037 0.033 0.000 0.610 214 A CB -1.504 17.512 19.000 0.026 0.000 0.842 214 A HN 0.332 nan 8.150 nan 0.000 0.444 215 G N -0.991 107.800 108.800 -0.015 0.000 2.679 215 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.212 215 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.212 215 G C 1.210 176.080 174.900 -0.050 0.000 1.137 215 G CA 0.888 45.974 45.100 -0.022 0.000 0.787 215 G HN 0.497 nan 8.290 nan 0.000 0.534 216 N N -0.647 117.994 118.700 -0.098 0.000 2.299 216 N HA 0.079 4.817 4.740 -0.003 0.000 0.187 216 N C 0.842 176.287 175.510 -0.109 0.000 1.099 216 N CA 0.027 52.981 53.050 -0.160 0.000 0.867 216 N CB 0.324 38.580 38.487 -0.385 0.000 0.974 216 N HN 0.261 nan 8.380 nan 0.000 0.477 217 Q N 0.000 119.766 119.800 -0.056 0.000 2.315 217 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 217 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 217 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481