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 1p9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVGVLGAKG KVGTTMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 R N 3.150 123.671 120.500 0.035 0.000 2.196 2 R HA 0.569 4.909 4.340 0.000 0.000 0.340 2 R C -1.085 175.238 176.300 0.040 0.000 1.043 2 R CA -0.458 55.661 56.100 0.033 0.000 0.883 2 R CB 0.841 31.158 30.300 0.028 0.000 1.078 2 R HN 0.381 nan 8.270 nan 0.000 0.462 3 V N 2.271 122.207 119.914 0.037 0.000 2.459 3 V HA 0.571 4.691 4.120 0.000 0.000 0.295 3 V C 0.663 176.780 176.094 0.038 0.000 1.029 3 V CA -0.837 61.487 62.300 0.040 0.000 0.874 3 V CB 1.787 33.632 31.823 0.036 0.000 0.985 3 V HN 0.900 nan 8.190 nan 0.000 0.438 4 G N 2.677 111.503 108.800 0.043 0.000 2.453 4 G HA2 0.657 4.617 3.960 0.000 0.000 0.323 4 G HA3 0.657 4.617 3.960 0.000 0.000 0.323 4 G C -1.305 173.623 174.900 0.045 0.000 1.198 4 G CA -0.610 44.515 45.100 0.041 0.000 0.959 4 G HN 0.550 nan 8.290 nan 0.000 0.482 5 V N 1.920 121.859 119.914 0.043 0.000 2.409 5 V HA 0.394 4.514 4.120 0.000 0.000 0.291 5 V C -0.080 176.044 176.094 0.051 0.000 1.020 5 V CA -0.583 61.750 62.300 0.056 0.000 0.848 5 V CB 1.406 33.265 31.823 0.060 0.000 0.990 5 V HN 0.575 nan 8.190 nan 0.000 0.430 6 L N 4.240 125.499 121.223 0.060 0.000 2.275 6 L HA 0.695 5.035 4.340 0.000 0.000 0.288 6 L C 1.060 177.979 176.870 0.081 0.000 1.046 6 L CA 0.244 55.114 54.840 0.051 0.000 0.805 6 L CB 1.404 43.489 42.059 0.042 0.000 1.193 6 L HN 0.968 nan 8.230 nan 0.000 0.426 7 G N 2.367 111.205 108.800 0.064 0.000 2.164 7 G HA2 -0.232 3.728 3.960 0.000 0.000 0.212 7 G HA3 -0.232 3.728 3.960 0.000 0.000 0.212 7 G C 0.837 175.774 174.900 0.063 0.000 1.031 7 G CA 0.141 45.287 45.100 0.078 0.000 0.730 7 G HN 0.856 nan 8.290 nan 0.000 0.501 8 A N -0.381 122.464 122.820 0.042 0.000 2.076 8 A HA 0.055 4.375 4.320 0.000 0.000 0.220 8 A C 2.071 179.661 177.584 0.010 0.000 1.160 8 A CA 2.107 54.160 52.037 0.027 0.000 0.653 8 A CB -0.218 18.793 19.000 0.018 0.000 0.801 8 A HN 0.537 nan 8.150 nan 0.000 0.455 9 K N -0.583 119.822 120.400 0.007 0.000 2.374 9 K HA 0.169 4.489 4.320 0.000 0.000 0.196 9 K C 1.055 177.648 176.600 -0.011 0.000 1.023 9 K CA 0.174 56.458 56.287 -0.005 0.000 1.103 9 K CB 0.329 32.824 32.500 -0.007 0.000 0.848 9 K HN 0.420 nan 8.250 nan 0.000 0.528 10 G N 0.905 109.705 108.800 0.000 0.000 2.636 10 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 10 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 10 G C 0.330 175.205 174.900 -0.041 0.000 1.216 10 G CA -0.356 44.740 45.100 -0.006 0.000 0.854 10 G HN 0.055 nan 8.290 nan 0.000 0.572 11 K N -0.503 119.861 120.400 -0.060 0.000 2.020 11 K HA -0.153 4.167 4.320 0.000 0.000 0.212 11 K C 2.570 179.105 176.600 -0.108 0.000 1.050 11 K CA 1.645 57.876 56.287 -0.093 0.000 0.929 11 K CB -0.289 32.136 32.500 -0.126 0.000 0.714 11 K HN 0.270 nan 8.250 nan 0.000 0.443 12 V N 0.012 119.835 119.914 -0.151 0.000 2.346 12 V HA -0.094 4.026 4.120 0.000 0.000 0.244 12 V C 2.316 178.247 176.094 -0.272 0.000 1.037 12 V CA 1.962 64.085 62.300 -0.295 0.000 1.029 12 V CB -0.856 30.604 31.823 -0.605 0.000 0.663 12 V HN 0.509 nan 8.190 nan 0.000 0.454 13 G N -0.205 108.512 108.800 -0.137 0.000 2.505 13 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 13 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 13 G C 1.806 176.691 174.900 -0.027 0.000 1.145 13 G CA 1.900 46.988 45.100 -0.019 0.000 0.761 13 G HN 0.472 nan 8.290 nan 0.000 0.571 14 T N -0.235 114.296 114.554 -0.038 0.000 2.867 14 T HA -0.106 4.244 4.350 0.000 0.000 0.268 14 T C 2.462 177.140 174.700 -0.036 0.000 1.057 14 T CA 2.327 64.409 62.100 -0.029 0.000 1.136 14 T CB -0.556 68.293 68.868 -0.032 0.000 0.874 14 T HN 0.239 nan 8.240 nan 0.000 0.466 15 T N 2.419 116.937 114.554 -0.060 0.000 2.746 15 T HA -0.022 4.328 4.350 0.000 0.000 0.267 15 T C 2.003 176.676 174.700 -0.045 0.000 1.039 15 T CA 1.300 63.367 62.100 -0.054 0.000 1.142 15 T CB -0.239 68.589 68.868 -0.067 0.000 0.866 15 T HN 0.277 nan 8.240 nan 0.000 0.444 16 M N 0.843 120.409 119.600 -0.057 0.000 2.159 16 M HA -0.008 4.472 4.480 0.000 0.000 0.263 16 M C 2.457 178.759 176.300 0.004 0.000 1.063 16 M CA 0.928 56.217 55.300 -0.018 0.000 1.110 16 M CB -1.509 31.106 32.600 0.026 0.000 1.374 16 M HN 0.127 nan 8.290 nan 0.000 0.411 17 V N 0.378 120.294 119.914 0.003 0.000 2.287 17 V HA -0.287 3.833 4.120 0.000 0.000 0.248 17 V C 2.558 178.653 176.094 0.002 0.000 1.053 17 V CA 1.765 64.069 62.300 0.007 0.000 1.027 17 V CB -0.642 31.183 31.823 0.005 0.000 0.646 17 V HN 0.445 nan 8.190 nan 0.000 0.447 18 R N -0.088 120.409 120.500 -0.005 0.000 2.081 18 R HA -0.140 4.200 4.340 0.000 0.000 0.235 18 R C 2.441 178.739 176.300 -0.003 0.000 1.131 18 R CA 1.481 57.578 56.100 -0.006 0.000 0.960 18 R CB -0.633 29.660 30.300 -0.011 0.000 0.856 18 R HN 0.551 nan 8.270 nan 0.000 0.436 19 A N 0.751 123.568 122.820 -0.004 0.000 1.877 19 A HA -0.132 4.188 4.320 0.000 0.000 0.216 19 A C 2.391 179.978 177.584 0.004 0.000 1.186 19 A CA 1.551 53.588 52.037 -0.001 0.000 0.620 19 A CB -0.632 18.367 19.000 -0.001 0.000 0.822 19 A HN 0.115 nan 8.150 nan 0.000 0.443 20 V N -0.078 119.841 119.914 0.008 0.000 2.261 20 V HA -0.252 3.868 4.120 0.000 0.000 0.246 20 V C 3.090 179.189 176.094 0.009 0.000 1.047 20 V CA 1.984 64.291 62.300 0.012 0.000 1.015 20 V CB -1.402 30.431 31.823 0.017 0.000 0.642 20 V HN 0.632 nan 8.190 nan 0.000 0.446 21 A N 0.144 122.968 122.820 0.007 0.000 1.927 21 A HA -0.230 4.090 4.320 0.000 0.000 0.220 21 A C 2.320 179.906 177.584 0.004 0.000 1.185 21 A CA 2.507 54.547 52.037 0.006 0.000 0.639 21 A CB -0.827 18.175 19.000 0.003 0.000 0.820 21 A HN 0.646 nan 8.150 nan 0.000 0.451 22 A N -0.815 122.007 122.820 0.003 0.000 2.119 22 A HA 0.517 4.837 4.320 0.000 0.000 0.216 22 A C 1.389 178.975 177.584 0.003 0.000 1.152 22 A CA 0.817 52.855 52.037 0.002 0.000 0.708 22 A CB -0.796 18.203 19.000 -0.001 0.000 0.805 22 A HN 1.131 nan 8.150 nan 0.000 0.460 23 A N 1.373 124.196 122.820 0.005 0.000 2.451 23 A HA 0.338 4.658 4.320 0.000 0.000 0.266 23 A C 1.149 178.737 177.584 0.006 0.000 1.119 23 A CA 0.211 52.252 52.037 0.005 0.000 0.786 23 A CB 0.146 19.151 19.000 0.008 0.000 1.061 23 A HN 0.548 nan 8.150 nan 0.000 0.503 24 D N 2.617 123.020 120.400 0.005 0.000 2.218 24 D HA -0.203 4.437 4.640 0.000 0.000 0.204 24 D C 0.398 176.702 176.300 0.007 0.000 0.976 24 D CA 1.479 55.482 54.000 0.005 0.000 0.853 24 D CB -0.064 40.738 40.800 0.004 0.000 0.939 24 D HN 0.657 nan 8.370 nan 0.000 0.481 25 D N 0.193 120.598 120.400 0.008 0.000 2.363 25 D HA 0.071 4.711 4.640 0.000 0.000 0.214 25 D C 0.561 176.869 176.300 0.013 0.000 1.093 25 D CA -0.242 53.765 54.000 0.010 0.000 0.837 25 D CB 0.120 40.926 40.800 0.010 0.000 0.948 25 D HN 0.272 nan 8.370 nan 0.000 0.507 26 L N 0.143 121.374 121.223 0.013 0.000 2.381 26 L HA 0.441 4.781 4.340 0.000 0.000 0.268 26 L C -0.447 176.432 176.870 0.016 0.000 0.997 26 L CA -0.760 54.090 54.840 0.017 0.000 0.818 26 L CB 2.383 44.453 42.059 0.018 0.000 1.310 26 L HN -0.310 nan 8.230 nan 0.000 0.416 27 T N 3.234 117.799 114.554 0.018 0.000 2.758 27 T HA 0.333 4.683 4.350 0.000 0.000 0.285 27 T C -0.349 174.362 174.700 0.018 0.000 0.981 27 T CA -0.382 61.728 62.100 0.016 0.000 0.965 27 T CB 1.332 70.210 68.868 0.016 0.000 0.927 27 T HN 0.241 nan 8.240 nan 0.000 0.448 28 L N 4.793 126.025 121.223 0.016 0.000 2.456 28 L HA 0.313 4.653 4.340 0.000 0.000 0.277 28 L C 1.127 178.008 176.870 0.017 0.000 1.124 28 L CA 0.520 55.370 54.840 0.017 0.000 0.880 28 L CB 0.251 42.319 42.059 0.014 0.000 1.192 28 L HN 0.715 nan 8.230 nan 0.000 0.463 29 S N 3.301 119.014 115.700 0.021 0.000 2.559 29 S HA 0.725 5.195 4.470 0.000 0.000 0.226 29 S C 0.320 174.932 174.600 0.021 0.000 1.000 29 S CA 0.141 58.353 58.200 0.020 0.000 0.948 29 S CB 0.199 63.413 63.200 0.023 0.000 0.870 29 S HN 1.004 nan 8.310 nan 0.000 0.497 30 A N 0.595 123.427 122.820 0.021 0.000 2.577 30 A HA 0.714 5.034 4.320 0.000 0.000 0.297 30 A C -1.321 176.273 177.584 0.017 0.000 1.060 30 A CA -0.570 51.479 52.037 0.019 0.000 0.697 30 A CB 1.154 20.169 19.000 0.025 0.000 1.281 30 A HN 0.234 nan 8.150 nan 0.000 0.402 31 E N 1.445 121.651 120.200 0.010 0.000 2.580 31 E HA 0.440 4.790 4.350 0.000 0.000 0.248 31 E C -1.711 174.890 176.600 0.002 0.000 1.018 31 E CA -0.317 56.088 56.400 0.010 0.000 0.775 31 E CB 1.208 30.912 29.700 0.006 0.000 1.378 31 E HN 0.512 nan 8.360 nan 0.000 0.401 32 L N 2.160 123.384 121.223 0.002 0.000 2.325 32 L HA 0.508 4.848 4.340 0.000 0.000 0.278 32 L C -0.045 176.823 176.870 -0.003 0.000 1.023 32 L CA -0.181 54.653 54.840 -0.011 0.000 0.811 32 L CB 1.615 43.658 42.059 -0.026 0.000 1.249 32 L HN 0.401 nan 8.230 nan 0.000 0.431 33 D N 0.451 120.844 120.400 -0.011 0.000 2.801 33 D HA 0.729 5.369 4.640 0.000 0.000 0.277 33 D C -0.767 175.522 176.300 -0.018 0.000 1.125 33 D CA -0.591 53.405 54.000 -0.006 0.000 1.102 33 D CB 1.393 42.191 40.800 -0.004 0.000 1.400 33 D HN 0.690 nan 8.370 nan 0.000 0.601 34 A N -0.644 122.166 122.820 -0.017 0.000 2.566 34 A HA 0.443 4.763 4.320 0.000 0.000 0.245 34 A C 1.157 178.720 177.584 -0.034 0.000 1.056 34 A CA 0.988 53.008 52.037 -0.029 0.000 0.757 34 A CB -1.007 17.974 19.000 -0.031 0.000 0.979 34 A HN 1.182 nan 8.150 nan 0.000 0.508 35 G N 2.109 110.884 108.800 -0.043 0.000 2.141 35 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 35 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 35 G C -0.181 174.692 174.900 -0.046 0.000 0.982 35 G CA 0.267 45.341 45.100 -0.043 0.000 0.662 35 G HN 0.833 nan 8.290 nan 0.000 0.527 36 D N 1.413 121.782 120.400 -0.051 0.000 2.168 36 D HA 0.455 5.095 4.640 0.000 0.000 0.246 36 D C -1.941 174.310 176.300 -0.082 0.000 1.050 36 D CA -0.923 53.044 54.000 -0.055 0.000 0.857 36 D CB 1.880 42.653 40.800 -0.045 0.000 1.169 36 D HN 0.133 nan 8.370 nan 0.000 0.453 37 P HA 0.114 nan 4.420 nan 0.000 0.271 37 P C 1.131 178.326 177.300 -0.174 0.000 1.216 37 P CA -0.311 62.718 63.100 -0.119 0.000 0.771 37 P CB 1.295 32.946 31.700 -0.081 0.000 0.864 38 L N 1.544 122.576 121.223 -0.319 0.000 2.191 38 L HA -0.147 4.193 4.340 0.000 0.000 0.212 38 L C 2.189 178.845 176.870 -0.357 0.000 1.103 38 L CA 1.314 55.830 54.840 -0.541 0.000 0.769 38 L CB -0.676 40.631 42.059 -1.253 0.000 0.908 38 L HN 0.394 nan 8.230 nan 0.000 0.438 39 S N -0.137 115.462 115.700 -0.168 0.000 2.507 39 S HA -0.083 4.387 4.470 0.000 0.000 0.235 39 S C 1.824 176.448 174.600 0.040 0.000 0.988 39 S CA 0.448 58.678 58.200 0.050 0.000 0.944 39 S CB -0.105 63.128 63.200 0.055 0.000 0.762 39 S HN 0.201 nan 8.310 nan 0.000 0.526 40 L N 1.528 122.743 121.223 -0.013 0.000 2.127 40 L HA -0.066 4.274 4.340 0.000 0.000 0.211 40 L C 1.900 178.788 176.870 0.031 0.000 1.089 40 L CA 1.428 56.268 54.840 0.001 0.000 0.757 40 L CB -1.263 40.785 42.059 -0.019 0.000 0.899 40 L HN 0.360 nan 8.230 nan 0.000 0.434 41 L N -1.145 120.109 121.223 0.052 0.000 1.948 41 L HA -0.240 4.100 4.340 0.000 0.000 0.212 41 L C 2.514 179.450 176.870 0.111 0.000 1.074 41 L CA 2.022 56.922 54.840 0.099 0.000 0.753 41 L CB -1.327 40.838 42.059 0.178 0.000 0.888 41 L HN 0.351 nan 8.230 nan 0.000 0.432 42 T N -3.592 111.066 114.554 0.173 0.000 2.778 42 T HA -0.254 4.096 4.350 0.000 0.000 0.269 42 T C 1.383 176.121 174.700 0.064 0.000 1.050 42 T CA 1.821 63.987 62.100 0.110 0.000 1.137 42 T CB -0.564 68.389 68.868 0.141 0.000 0.860 42 T HN 0.257 nan 8.240 nan 0.000 0.468 43 D N 1.606 122.043 120.400 0.063 0.000 2.144 43 D HA 0.066 4.706 4.640 0.000 0.000 0.200 43 D C 2.144 178.460 176.300 0.027 0.000 0.978 43 D CA 1.285 55.307 54.000 0.037 0.000 0.833 43 D CB -0.527 40.291 40.800 0.030 0.000 0.961 43 D HN 0.560 nan 8.370 nan 0.000 0.470 44 G N -0.958 107.860 108.800 0.030 0.000 3.141 44 G HA2 -0.035 3.925 3.960 0.000 0.000 0.218 44 G HA3 -0.035 3.925 3.960 0.000 0.000 0.218 44 G C 0.019 174.932 174.900 0.022 0.000 1.170 44 G CA -0.106 45.008 45.100 0.023 0.000 0.769 44 G HN 0.324 nan 8.290 nan 0.000 0.546 45 N N -0.151 118.563 118.700 0.024 0.000 2.740 45 N HA -0.154 4.586 4.740 0.000 0.000 0.248 45 N C -0.252 175.269 175.510 0.018 0.000 1.062 45 N CA 0.240 53.299 53.050 0.016 0.000 0.704 45 N CB -0.972 37.522 38.487 0.011 0.000 0.968 45 N HN 0.220 nan 8.380 nan 0.000 0.547 46 T N 0.217 114.787 114.554 0.027 0.000 2.928 46 T HA -0.003 4.347 4.350 0.000 0.000 0.305 46 T C 1.353 176.064 174.700 0.018 0.000 1.035 46 T CA 0.292 62.411 62.100 0.031 0.000 1.145 46 T CB 0.996 69.892 68.868 0.047 0.000 0.963 46 T HN 0.207 nan 8.240 nan 0.000 0.545 47 E N 1.120 121.337 120.200 0.028 0.000 2.244 47 E HA 0.158 4.508 4.350 0.000 0.000 0.196 47 E C 0.029 176.663 176.600 0.056 0.000 0.939 47 E CA 0.232 56.648 56.400 0.027 0.000 0.884 47 E CB 0.578 30.316 29.700 0.063 0.000 0.850 47 E HN 0.340 nan 8.360 nan 0.000 0.481 48 V N 1.275 121.239 119.914 0.083 0.000 2.841 48 V HA 0.366 4.486 4.120 0.000 0.000 0.310 48 V C -0.579 175.562 176.094 0.078 0.000 1.090 48 V CA -0.974 61.394 62.300 0.114 0.000 0.930 48 V CB 2.349 34.252 31.823 0.133 0.000 1.014 48 V HN -0.161 nan 8.190 nan 0.000 0.425 49 V N 4.501 124.463 119.914 0.080 0.000 2.555 49 V HA 0.547 4.667 4.120 0.000 0.000 0.302 49 V C -0.452 175.666 176.094 0.041 0.000 1.038 49 V CA -0.495 61.843 62.300 0.063 0.000 0.887 49 V CB 2.089 33.956 31.823 0.074 0.000 0.991 49 V HN 0.729 nan 8.190 nan 0.000 0.434 50 I N 4.337 124.924 120.570 0.029 0.000 2.321 50 I HA 0.363 4.533 4.170 0.000 0.000 0.291 50 I C -0.444 175.664 176.117 -0.014 0.000 0.998 50 I CA -0.095 61.198 61.300 -0.010 0.000 1.227 50 I CB 1.248 39.275 38.000 0.046 0.000 1.368 50 I HN 0.520 nan 8.210 nan 0.000 0.466 51 D N 7.332 127.653 120.400 -0.131 0.000 2.425 51 D HA 0.311 4.951 4.640 0.000 0.000 0.240 51 D C -1.248 174.871 176.300 -0.302 0.000 1.080 51 D CA -0.279 53.664 54.000 -0.096 0.000 0.836 51 D CB 1.072 41.861 40.800 -0.019 0.000 1.125 51 D HN 0.275 nan 8.370 nan 0.000 0.525 52 F N 2.830 122.800 119.950 0.034 0.000 2.622 52 F HA 0.133 4.660 4.527 0.000 0.000 0.338 52 F C 1.225 177.044 175.800 0.033 0.000 1.334 52 F CA -0.374 57.640 58.000 0.024 0.000 1.179 52 F CB 1.342 40.333 39.000 -0.014 0.000 1.471 52 F HN 0.276 nan 8.300 nan 0.000 0.576 53 T N -2.444 112.209 114.554 0.164 0.000 2.709 53 T HA 0.378 4.728 4.350 0.000 0.000 0.174 53 T C -0.587 174.213 174.700 0.167 0.000 0.774 53 T CA -0.043 62.144 62.100 0.145 0.000 1.309 53 T CB 0.583 69.514 68.868 0.105 0.000 2.586 53 T HN 0.288 nan 8.240 nan 0.000 0.401 54 H N 0.532 119.612 119.070 0.017 0.000 3.085 54 H HA 0.424 4.980 4.556 0.000 0.000 0.356 54 H C -2.603 172.690 175.328 -0.059 0.000 1.178 54 H CA -1.432 54.611 56.048 -0.008 0.000 1.214 54 H CB 2.280 32.039 29.762 -0.006 0.000 1.881 54 H HN 0.062 nan 8.280 nan 0.000 0.538 55 P HA -0.150 nan 4.420 nan 0.000 0.218 55 P C 0.471 177.731 177.300 -0.066 0.000 1.146 55 P CA 1.334 64.256 63.100 -0.298 0.000 0.813 55 P CB 0.312 31.783 31.700 -0.381 0.000 0.778 56 D N -1.622 118.957 120.400 0.299 0.000 2.317 56 D HA -0.062 4.578 4.640 0.000 0.000 0.211 56 D C 1.654 178.007 176.300 0.088 0.000 0.966 56 D CA 0.885 55.006 54.000 0.202 0.000 0.876 56 D CB 0.024 40.945 40.800 0.202 0.000 0.927 56 D HN 0.197 nan 8.370 nan 0.000 0.519 57 V N -2.774 117.194 119.914 0.091 0.000 3.562 57 V HA 0.178 4.298 4.120 0.000 0.000 0.270 57 V C 1.877 177.987 176.094 0.028 0.000 1.418 57 V CA -0.033 62.290 62.300 0.038 0.000 1.033 57 V CB 0.165 32.007 31.823 0.031 0.000 0.820 57 V HN -0.023 nan 8.190 nan 0.000 0.441 58 V N 1.394 121.311 119.914 0.005 0.000 2.287 58 V HA -0.240 3.880 4.120 0.000 0.000 0.248 58 V C 2.580 178.723 176.094 0.082 0.000 1.053 58 V CA 3.093 65.405 62.300 0.020 0.000 1.027 58 V CB -0.242 31.537 31.823 -0.074 0.000 0.646 58 V HN 0.526 nan 8.190 nan 0.000 0.447 59 M N 0.339 119.975 119.600 0.059 0.000 2.213 59 M HA -0.047 4.433 4.480 0.000 0.000 0.263 59 M C 2.287 178.669 176.300 0.137 0.000 1.062 59 M CA 1.811 57.243 55.300 0.220 0.000 1.105 59 M CB -2.193 30.559 32.600 0.253 0.000 1.385 59 M HN 0.496 nan 8.290 nan 0.000 0.417 60 G N 1.128 109.963 108.800 0.059 0.000 2.421 60 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 60 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 60 G C 1.410 176.318 174.900 0.015 0.000 1.171 60 G CA 0.785 45.889 45.100 0.006 0.000 0.775 60 G HN 0.431 nan 8.290 nan 0.000 0.543 61 N N 0.662 119.387 118.700 0.043 0.000 2.166 61 N HA -0.034 4.706 4.740 0.000 0.000 0.186 61 N C 2.234 177.824 175.510 0.133 0.000 1.019 61 N CA 0.551 53.643 53.050 0.070 0.000 0.856 61 N CB -0.418 38.105 38.487 0.061 0.000 0.993 61 N HN 0.275 nan 8.380 nan 0.000 0.426 62 L N 1.484 122.797 121.223 0.150 0.000 2.046 62 L HA -0.204 4.136 4.340 0.000 0.000 0.208 62 L C 2.868 179.782 176.870 0.074 0.000 1.077 62 L CA 1.952 56.910 54.840 0.197 0.000 0.747 62 L CB -0.896 41.390 42.059 0.379 0.000 0.896 62 L HN 0.326 nan 8.230 nan 0.000 0.432 63 E N 0.159 120.269 120.200 -0.150 0.000 2.058 63 E HA -0.337 4.013 4.350 0.000 0.000 0.194 63 E C 1.866 178.373 176.600 -0.156 0.000 0.997 63 E CA 1.749 57.897 56.400 -0.420 0.000 0.801 63 E CB -1.182 28.123 29.700 -0.659 0.000 0.746 63 E HN 0.476 nan 8.360 nan 0.000 0.450 64 F N 0.941 120.792 119.950 -0.166 0.000 2.046 64 F HA -0.128 4.399 4.527 0.000 0.000 0.297 64 F C 2.359 178.114 175.800 -0.075 0.000 1.123 64 F CA 2.139 60.075 58.000 -0.108 0.000 1.199 64 F CB -0.357 38.598 39.000 -0.074 0.000 0.972 64 F HN 0.178 nan 8.300 nan 0.000 0.474 65 L N 0.212 121.521 121.223 0.142 0.000 1.978 65 L HA -0.305 4.035 4.340 0.000 0.000 0.218 65 L C 2.508 179.326 176.870 -0.088 0.000 1.075 65 L CA 2.039 56.900 54.840 0.035 0.000 0.767 65 L CB -0.931 41.204 42.059 0.127 0.000 0.890 65 L HN 0.224 nan 8.230 nan 0.000 0.434 66 I N -0.296 120.254 120.570 -0.033 0.000 2.208 66 I HA -0.331 3.839 4.170 0.000 0.000 0.245 66 I C 2.149 178.201 176.117 -0.109 0.000 1.097 66 I CA 1.636 62.918 61.300 -0.029 0.000 1.363 66 I CB -0.438 37.599 38.000 0.062 0.000 1.051 66 I HN 0.292 nan 8.210 nan 0.000 0.413 67 D N 0.976 121.269 120.400 -0.177 0.000 2.149 67 D HA -0.204 4.436 4.640 0.000 0.000 0.194 67 D C 1.516 177.659 176.300 -0.261 0.000 1.001 67 D CA 1.246 55.113 54.000 -0.223 0.000 0.849 67 D CB -0.015 40.616 40.800 -0.282 0.000 0.939 67 D HN 0.288 nan 8.370 nan 0.000 0.449 68 N N -0.990 117.492 118.700 -0.364 0.000 2.276 68 N HA 0.113 4.853 4.740 0.000 0.000 0.212 68 N C 0.889 176.263 175.510 -0.227 0.000 1.127 68 N CA 0.652 53.500 53.050 -0.336 0.000 0.834 68 N CB 1.224 39.402 38.487 -0.515 0.000 1.014 68 N HN 0.254 nan 8.380 nan 0.000 0.491 69 G N 1.512 110.198 108.800 -0.190 0.000 2.166 69 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 69 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 69 G C 0.202 174.930 174.900 -0.287 0.000 0.986 69 G CA -0.084 44.904 45.100 -0.188 0.000 0.683 69 G HN 0.357 nan 8.290 nan 0.000 0.527 70 I N 1.959 122.394 120.570 -0.225 0.000 2.496 70 I HA 0.213 4.383 4.170 0.000 0.000 0.285 70 I C 0.842 176.848 176.117 -0.185 0.000 1.080 70 I CA -0.732 60.443 61.300 -0.208 0.000 1.404 70 I CB 0.362 38.324 38.000 -0.062 0.000 1.403 70 I HN 0.061 nan 8.210 nan 0.000 0.539 71 H N 4.551 123.637 119.070 0.026 0.000 2.615 71 H HA 0.501 5.057 4.556 0.000 0.000 0.363 71 H C -0.086 175.267 175.328 0.042 0.000 1.148 71 H CA -0.434 55.633 56.048 0.033 0.000 1.401 71 H CB 1.307 31.085 29.762 0.028 0.000 1.461 71 H HN 0.717 nan 8.280 nan 0.000 0.588 72 A N 2.522 125.449 122.820 0.178 0.000 2.356 72 A HA 0.473 4.793 4.320 0.000 0.000 0.310 72 A C -0.682 176.954 177.584 0.087 0.000 1.075 72 A CA -0.659 51.448 52.037 0.115 0.000 0.746 72 A CB 1.098 20.166 19.000 0.113 0.000 1.221 72 A HN 0.419 nan 8.150 nan 0.000 0.443 73 V N 3.614 123.559 119.914 0.052 0.000 2.313 73 V HA 0.364 4.484 4.120 0.000 0.000 0.278 73 V C -0.418 175.655 176.094 -0.036 0.000 1.017 73 V CA -0.382 61.944 62.300 0.042 0.000 0.823 73 V CB 1.190 33.014 31.823 0.002 0.000 1.010 73 V HN 0.634 nan 8.190 nan 0.000 0.443 74 V N 4.214 124.145 119.914 0.028 0.000 2.370 74 V HA 0.545 4.665 4.120 0.000 0.000 0.283 74 V C 1.104 177.203 176.094 0.009 0.000 1.023 74 V CA 0.186 62.461 62.300 -0.042 0.000 0.857 74 V CB 1.262 33.116 31.823 0.052 0.000 0.985 74 V HN 0.846 nan 8.190 nan 0.000 0.443 75 G N 2.577 111.153 108.800 -0.373 0.000 2.762 75 G HA2 0.030 3.990 3.960 0.000 0.000 0.209 75 G HA3 0.030 3.990 3.960 0.000 0.000 0.209 75 G C 0.662 175.553 174.900 -0.015 0.000 1.134 75 G CA 0.098 45.100 45.100 -0.163 0.000 0.781 75 G HN 0.601 nan 8.290 nan 0.000 0.528 76 T N 2.416 116.934 114.554 -0.059 0.000 2.923 76 T HA 0.293 4.643 4.350 0.000 0.000 0.304 76 T C 1.051 175.841 174.700 0.150 0.000 1.044 76 T CA 0.826 62.975 62.100 0.082 0.000 1.141 76 T CB 0.820 69.723 68.868 0.057 0.000 1.023 76 T HN 0.401 nan 8.240 nan 0.000 0.533 77 T N -0.288 114.296 114.554 0.051 0.000 2.852 77 T HA 0.588 4.938 4.350 0.000 0.000 0.281 77 T C 1.364 175.996 174.700 -0.112 0.000 0.993 77 T CA -0.244 61.878 62.100 0.036 0.000 0.933 77 T CB 0.850 69.718 68.868 -0.001 0.000 1.187 77 T HN 1.222 nan 8.240 nan 0.000 0.559 78 G N -0.518 108.225 108.800 -0.096 0.000 2.132 78 G HA2 -0.185 3.776 3.960 0.000 0.000 0.234 78 G HA3 -0.185 3.776 3.960 0.000 0.000 0.234 78 G C -0.125 174.605 174.900 -0.283 0.000 0.989 78 G CA -0.391 44.594 45.100 -0.193 0.000 0.676 78 G HN 0.650 nan 8.290 nan 0.000 0.522 79 F N 1.821 121.623 119.950 -0.247 0.000 2.429 79 F HA 0.551 5.078 4.527 0.000 0.000 0.348 79 F C 1.379 176.872 175.800 -0.512 0.000 1.109 79 F CA 1.044 58.750 58.000 -0.490 0.000 1.232 79 F CB 1.315 39.846 39.000 -0.782 0.000 1.157 79 F HN 0.249 nan 8.300 nan 0.000 0.564 80 T N -0.653 113.683 114.554 -0.362 0.000 2.888 80 T HA 0.644 4.994 4.350 0.000 0.000 0.288 80 T C 0.786 175.405 174.700 -0.135 0.000 1.063 80 T CA -0.393 61.592 62.100 -0.191 0.000 1.010 80 T CB 1.426 70.231 68.868 -0.105 0.000 1.214 80 T HN 0.583 nan 8.240 nan 0.000 0.533 81 A N 0.807 123.678 122.820 0.085 0.000 1.884 81 A HA -0.169 4.152 4.320 0.000 0.000 0.219 81 A C 2.016 179.648 177.584 0.079 0.000 1.197 81 A CA 2.422 54.564 52.037 0.174 0.000 0.637 81 A CB -1.350 17.712 19.000 0.104 0.000 0.827 81 A HN 0.941 nan 8.150 nan 0.000 0.450 82 E N -0.099 120.099 120.200 -0.004 0.000 2.085 82 E HA -0.166 4.184 4.350 0.000 0.000 0.194 82 E C 2.184 178.724 176.600 -0.100 0.000 0.994 82 E CA 1.387 57.759 56.400 -0.046 0.000 0.801 82 E CB -0.321 29.348 29.700 -0.051 0.000 0.743 82 E HN 0.598 nan 8.360 nan 0.000 0.453 83 R N -0.161 120.262 120.500 -0.128 0.000 2.070 83 R HA -0.088 4.252 4.340 0.000 0.000 0.233 83 R C 2.404 178.637 176.300 -0.112 0.000 1.137 83 R CA 1.508 57.508 56.100 -0.167 0.000 0.945 83 R CB -0.688 29.492 30.300 -0.200 0.000 0.845 83 R HN 0.246 nan 8.270 nan 0.000 0.430 84 F N 1.568 121.527 119.950 0.014 0.000 2.091 84 F HA -0.289 4.238 4.527 0.000 0.000 0.299 84 F C 2.881 178.600 175.800 -0.135 0.000 1.103 84 F CA 1.282 59.251 58.000 -0.052 0.000 1.228 84 F CB -0.212 38.760 39.000 -0.047 0.000 0.984 84 F HN 0.146 nan 8.300 nan 0.000 0.477 85 Q N 0.045 119.882 119.800 0.062 0.000 2.002 85 Q HA -0.304 4.037 4.340 0.000 0.000 0.204 85 Q C 2.191 178.052 176.000 -0.232 0.000 0.988 85 Q CA 1.996 57.762 55.803 -0.061 0.000 0.843 85 Q CB -0.401 28.305 28.738 -0.054 0.000 0.908 85 Q HN 0.497 nan 8.270 nan 0.000 0.420 86 Q N -0.269 119.297 119.800 -0.390 0.000 2.029 86 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 86 Q C 2.204 177.477 176.000 -1.212 0.000 0.999 86 Q CA 2.291 57.551 55.803 -0.906 0.000 0.857 86 Q CB -0.297 27.832 28.738 -1.015 0.000 0.926 86 Q HN 0.234 nan 8.270 nan 0.000 0.415 87 V N 1.132 120.615 119.914 -0.720 0.000 2.231 87 V HA -0.304 3.816 4.120 0.000 0.000 0.248 87 V C 2.173 178.218 176.094 -0.082 0.000 1.054 87 V CA 2.069 64.239 62.300 -0.218 0.000 1.015 87 V CB -0.757 31.106 31.823 0.066 0.000 0.638 87 V HN 0.378 nan 8.190 nan 0.000 0.444 88 E N 0.091 120.244 120.200 -0.078 0.000 2.086 88 E HA -0.239 4.111 4.350 0.000 0.000 0.200 88 E C 2.403 178.980 176.600 -0.039 0.000 1.012 88 E CA 1.890 58.268 56.400 -0.036 0.000 0.812 88 E CB -0.391 29.287 29.700 -0.036 0.000 0.743 88 E HN 0.568 nan 8.360 nan 0.000 0.453 89 S N -0.323 115.301 115.700 -0.128 0.000 2.472 89 S HA -0.165 4.305 4.470 0.000 0.000 0.213 89 S C 1.530 176.184 174.600 0.090 0.000 1.064 89 S CA 1.330 59.490 58.200 -0.066 0.000 1.144 89 S CB -0.477 62.624 63.200 -0.166 0.000 1.085 89 S HN 0.329 nan 8.310 nan 0.000 0.405 90 W N 1.293 122.617 121.300 0.041 0.000 2.219 90 W HA -0.253 4.407 4.660 0.000 0.000 0.341 90 W C 2.168 178.703 176.519 0.028 0.000 1.395 90 W CA 0.878 58.243 57.345 0.035 0.000 1.404 90 W CB -1.789 27.699 29.460 0.046 0.000 1.089 90 W HN 0.365 nan 8.180 nan 0.000 0.481 91 L N -0.796 120.583 121.223 0.261 0.000 2.265 91 L HA -0.172 4.168 4.340 0.000 0.000 0.215 91 L C 2.432 179.363 176.870 0.102 0.000 1.117 91 L CA 0.543 55.477 54.840 0.157 0.000 0.782 91 L CB -0.864 41.268 42.059 0.122 0.000 0.914 91 L HN -0.181 nan 8.230 nan 0.000 0.441 92 V N 0.018 119.988 119.914 0.092 0.000 2.332 92 V HA -0.321 3.799 4.120 0.000 0.000 0.248 92 V C 2.444 178.573 176.094 0.060 0.000 1.055 92 V CA 2.059 64.396 62.300 0.062 0.000 1.038 92 V CB -0.225 31.629 31.823 0.052 0.000 0.651 92 V HN 0.512 nan 8.190 nan 0.000 0.450 93 A N -1.063 121.803 122.820 0.076 0.000 2.208 93 A HA 0.241 4.561 4.320 0.000 0.000 0.209 93 A C 1.481 179.091 177.584 0.043 0.000 1.161 93 A CA 1.076 53.146 52.037 0.056 0.000 0.782 93 A CB -0.408 18.629 19.000 0.062 0.000 0.816 93 A HN 0.563 nan 8.150 nan 0.000 0.477 94 K N 1.198 121.631 120.400 0.054 0.000 2.800 94 K HA 0.578 4.898 4.320 0.000 0.000 0.185 94 K C -3.129 173.498 176.600 0.044 0.000 1.082 94 K CA -1.829 54.481 56.287 0.039 0.000 0.978 94 K CB -0.351 32.174 32.500 0.040 0.000 1.364 94 K HN 0.302 nan 8.250 nan 0.000 0.592 95 P HA 0.250 nan 4.420 nan 0.000 0.272 95 P C -0.223 177.105 177.300 0.048 0.000 1.240 95 P CA 0.114 63.238 63.100 0.040 0.000 0.791 95 P CB 0.503 32.220 31.700 0.029 0.000 0.978 96 N N -3.789 114.948 118.700 0.062 0.000 2.936 96 N HA -0.132 4.608 4.740 0.000 0.000 0.236 96 N C -0.707 174.910 175.510 0.178 0.000 0.930 96 N CA 1.331 54.436 53.050 0.091 0.000 0.966 96 N CB -2.100 36.427 38.487 0.067 0.000 1.090 96 N HN 0.355 nan 8.380 nan 0.000 0.592 97 T N 0.427 115.072 114.554 0.152 0.000 2.779 97 T HA 0.582 4.932 4.350 0.000 0.000 0.280 97 T C -0.184 174.663 174.700 0.245 0.000 0.987 97 T CA -0.466 61.764 62.100 0.218 0.000 0.966 97 T CB 1.526 70.439 68.868 0.076 0.000 0.933 97 T HN 0.055 nan 8.240 nan 0.000 0.442 98 S N 2.144 118.087 115.700 0.405 0.000 2.475 98 S HA 0.696 5.166 4.470 0.000 0.000 0.298 98 S C -0.481 174.213 174.600 0.157 0.000 1.119 98 S CA -0.783 57.506 58.200 0.148 0.000 1.085 98 S CB 1.439 64.602 63.200 -0.062 0.000 1.028 98 S HN 0.492 nan 8.310 nan 0.000 0.489 99 V N 4.031 123.998 119.914 0.088 0.000 2.531 99 V HA 0.480 4.600 4.120 0.000 0.000 0.301 99 V C -1.040 175.069 176.094 0.025 0.000 1.034 99 V CA -0.746 61.600 62.300 0.077 0.000 0.865 99 V CB 1.686 33.563 31.823 0.090 0.000 0.995 99 V HN 0.713 nan 8.190 nan 0.000 0.424 100 L N 7.073 128.314 121.223 0.030 0.000 2.325 100 L HA 0.681 5.021 4.340 0.000 0.000 0.281 100 L C -0.828 176.045 176.870 0.005 0.000 1.004 100 L CA -0.297 54.550 54.840 0.012 0.000 0.823 100 L CB 1.190 43.287 42.059 0.063 0.000 1.236 100 L HN 0.606 nan 8.230 nan 0.000 0.415 101 I N 5.080 125.598 120.570 -0.086 0.000 2.389 101 I HA 0.609 4.779 4.170 0.000 0.000 0.288 101 I C -0.118 175.895 176.117 -0.172 0.000 0.999 101 I CA -0.510 60.700 61.300 -0.150 0.000 1.129 101 I CB 1.877 39.664 38.000 -0.355 0.000 1.288 101 I HN 0.764 nan 8.210 nan 0.000 0.444 102 A N 8.151 130.822 122.820 -0.249 0.000 2.330 102 A HA 0.716 5.036 4.320 0.000 0.000 0.313 102 A C -2.049 175.353 177.584 -0.303 0.000 1.124 102 A CA -1.449 50.306 52.037 -0.470 0.000 0.774 102 A CB 1.058 19.341 19.000 -1.195 0.000 1.198 102 A HN 0.521 nan 8.150 nan 0.000 0.465 103 P HA -0.038 nan 4.420 nan 0.000 0.226 103 P C -0.092 177.192 177.300 -0.027 0.000 1.153 103 P CA 0.970 64.049 63.100 -0.035 0.000 0.777 103 P CB 0.246 31.947 31.700 0.001 0.000 0.794 104 N N -1.527 117.097 118.700 -0.127 0.000 2.516 104 N HA 0.116 4.856 4.740 0.000 0.000 0.268 104 N C -0.940 174.521 175.510 -0.082 0.000 1.096 104 N CA -0.409 52.652 53.050 0.019 0.000 0.954 104 N CB 0.447 38.983 38.487 0.082 0.000 1.676 104 N HN -0.299 nan 8.380 nan 0.000 0.490 105 F N 0.721 120.842 119.950 0.285 0.000 2.721 105 F HA 0.415 4.942 4.527 0.000 0.000 0.301 105 F C 1.456 177.423 175.800 0.278 0.000 1.096 105 F CA -0.106 58.063 58.000 0.282 0.000 1.308 105 F CB 0.518 39.721 39.000 0.339 0.000 1.086 105 F HN 0.461 nan 8.300 nan 0.000 0.587 106 A N 1.106 124.196 122.820 0.451 0.000 2.440 106 A HA 0.261 4.581 4.320 0.000 0.000 0.251 106 A C 1.488 179.081 177.584 0.015 0.000 1.089 106 A CA -0.330 51.801 52.037 0.157 0.000 0.779 106 A CB 0.137 19.176 19.000 0.066 0.000 1.022 106 A HN 0.215 nan 8.150 nan 0.000 0.492 107 I N 3.080 123.658 120.570 0.013 0.000 2.226 107 I HA -0.174 3.996 4.170 0.000 0.000 0.245 107 I C 2.463 178.514 176.117 -0.110 0.000 1.100 107 I CA 2.003 63.283 61.300 -0.034 0.000 1.374 107 I CB -2.009 35.992 38.000 0.001 0.000 1.057 107 I HN 0.729 nan 8.210 nan 0.000 0.413 108 G N 1.000 109.749 108.800 -0.085 0.000 2.442 108 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 108 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 108 G C 1.888 176.530 174.900 -0.431 0.000 1.141 108 G CA 1.154 46.202 45.100 -0.087 0.000 0.763 108 G HN 0.508 nan 8.290 nan 0.000 0.554 109 A N 0.080 122.379 122.820 -0.869 0.000 1.877 109 A HA 0.079 4.399 4.320 0.000 0.000 0.216 109 A C 2.614 180.040 177.584 -0.263 0.000 1.186 109 A CA 1.818 53.507 52.037 -0.581 0.000 0.620 109 A CB -0.666 18.081 19.000 -0.422 0.000 0.822 109 A HN 0.258 nan 8.150 nan 0.000 0.443 110 V N 0.172 119.955 119.914 -0.219 0.000 2.343 110 V HA -0.254 3.866 4.120 0.000 0.000 0.247 110 V C 2.572 178.534 176.094 -0.219 0.000 1.051 110 V CA 1.932 64.128 62.300 -0.174 0.000 1.036 110 V CB -0.720 31.013 31.823 -0.149 0.000 0.654 110 V HN 0.563 nan 8.190 nan 0.000 0.451 111 L N -0.444 120.601 121.223 -0.297 0.000 2.046 111 L HA -0.156 4.184 4.340 0.000 0.000 0.208 111 L C 2.655 179.122 176.870 -0.671 0.000 1.077 111 L CA 1.614 56.126 54.840 -0.547 0.000 0.747 111 L CB -0.649 41.095 42.059 -0.524 0.000 0.896 111 L HN 0.310 nan 8.230 nan 0.000 0.432 112 S N -0.248 115.258 115.700 -0.323 0.000 2.370 112 S HA -0.210 4.260 4.470 0.000 0.000 0.226 112 S C 1.979 176.574 174.600 -0.009 0.000 1.033 112 S CA 1.559 59.703 58.200 -0.093 0.000 1.011 112 S CB -0.221 62.980 63.200 0.002 0.000 0.852 112 S HN 0.339 nan 8.310 nan 0.000 0.457 113 M N 0.024 119.603 119.600 -0.036 0.000 2.175 113 M HA -0.130 4.350 4.480 0.000 0.000 0.264 113 M C 2.181 178.534 176.300 0.087 0.000 1.063 113 M CA 1.521 56.842 55.300 0.035 0.000 1.119 113 M CB -0.564 32.039 32.600 0.005 0.000 1.377 113 M HN 0.364 nan 8.290 nan 0.000 0.415 114 H N 0.575 119.583 119.070 -0.102 0.000 2.293 114 H HA -0.099 4.457 4.556 0.000 0.000 0.300 114 H C 1.677 177.099 175.328 0.156 0.000 1.082 114 H CA 2.047 58.068 56.048 -0.045 0.000 1.308 114 H CB -0.398 29.251 29.762 -0.188 0.000 1.375 114 H HN 0.328 nan 8.280 nan 0.000 0.495 115 F N -0.125 119.864 119.950 0.065 0.000 2.134 115 F HA -0.166 4.361 4.527 0.000 0.000 0.299 115 F C 2.855 178.692 175.800 0.061 0.000 1.097 115 F CA 0.207 58.214 58.000 0.012 0.000 1.264 115 F CB -0.395 38.654 39.000 0.082 0.000 1.001 115 F HN 0.335 nan 8.300 nan 0.000 0.479 116 A N 0.293 123.324 122.820 0.351 0.000 1.940 116 A HA -0.255 4.065 4.320 0.000 0.000 0.219 116 A C 2.090 179.833 177.584 0.265 0.000 1.176 116 A CA 1.890 54.175 52.037 0.413 0.000 0.631 116 A CB -0.734 18.488 19.000 0.371 0.000 0.814 116 A HN 0.311 nan 8.150 nan 0.000 0.446 117 K N -0.655 119.845 120.400 0.166 0.000 2.032 117 K HA -0.211 4.109 4.320 0.000 0.000 0.209 117 K C 2.336 178.973 176.600 0.062 0.000 1.048 117 K CA 1.902 58.248 56.287 0.099 0.000 0.927 117 K CB -0.177 32.361 32.500 0.063 0.000 0.712 117 K HN 0.675 nan 8.250 nan 0.000 0.441 118 Q N -0.933 118.890 119.800 0.039 0.000 2.119 118 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 118 Q C 1.912 177.980 176.000 0.113 0.000 0.972 118 Q CA 1.317 57.148 55.803 0.047 0.000 0.847 118 Q CB 0.054 28.789 28.738 -0.004 0.000 0.903 118 Q HN 0.332 nan 8.270 nan 0.000 0.433 119 A N 0.706 123.529 122.820 0.004 0.000 2.030 119 A HA 0.189 4.509 4.320 0.000 0.000 0.215 119 A C 2.252 179.727 177.584 -0.183 0.000 1.164 119 A CA 0.831 52.817 52.037 -0.085 0.000 0.697 119 A CB -0.412 18.335 19.000 -0.422 0.000 0.827 119 A HN 0.330 nan 8.150 nan 0.000 0.457 120 A N 0.682 123.363 122.820 -0.233 0.000 1.896 120 A HA -0.281 4.039 4.320 0.000 0.000 0.220 120 A C 2.189 179.805 177.584 0.053 0.000 1.206 120 A CA 1.954 53.969 52.037 -0.035 0.000 0.647 120 A CB -0.564 18.521 19.000 0.141 0.000 0.828 120 A HN 0.520 nan 8.150 nan 0.000 0.455 121 R N -2.042 118.438 120.500 -0.032 0.000 2.285 121 R HA -0.010 4.330 4.340 0.000 0.000 0.213 121 R C 1.050 177.172 176.300 -0.296 0.000 1.068 121 R CA 0.946 56.940 56.100 -0.176 0.000 1.004 121 R CB -0.271 29.837 30.300 -0.321 0.000 0.873 121 R HN 0.636 nan 8.270 nan 0.000 0.467 122 F N -1.059 118.802 119.950 -0.147 0.000 2.797 122 F HA 0.154 4.681 4.527 0.000 0.000 0.302 122 F C 0.267 175.697 175.800 -0.617 0.000 1.130 122 F CA 0.227 57.996 58.000 -0.384 0.000 1.387 122 F CB 0.308 38.979 39.000 -0.548 0.000 1.107 122 F HN -0.190 nan 8.300 nan 0.000 0.577 123 F N -0.722 119.275 119.950 0.078 0.000 2.598 123 F HA 0.301 4.828 4.527 0.000 0.000 0.327 123 F C 0.790 176.652 175.800 0.103 0.000 1.057 123 F CA -1.166 56.899 58.000 0.109 0.000 0.957 123 F CB 1.070 40.174 39.000 0.174 0.000 1.278 123 F HN -0.292 nan 8.300 nan 0.000 0.484 124 D N -0.526 120.056 120.400 0.302 0.000 2.213 124 D HA 0.051 4.691 4.640 0.000 0.000 0.205 124 D C -0.142 176.280 176.300 0.204 0.000 0.961 124 D CA 1.023 55.138 54.000 0.192 0.000 0.853 124 D CB 0.239 41.123 40.800 0.140 0.000 0.967 124 D HN 0.181 nan 8.370 nan 0.000 0.496 125 S N -0.585 115.271 115.700 0.260 0.000 2.542 125 S HA 0.805 5.275 4.470 0.000 0.000 0.293 125 S C -0.998 173.729 174.600 0.211 0.000 1.089 125 S CA -0.838 57.476 58.200 0.190 0.000 0.961 125 S CB 2.166 65.443 63.200 0.128 0.000 1.062 125 S HN 0.175 nan 8.310 nan 0.000 0.483 126 A N 2.491 125.379 122.820 0.113 0.000 2.437 126 A HA 0.741 5.061 4.320 0.000 0.000 0.293 126 A C -0.931 176.607 177.584 -0.076 0.000 1.038 126 A CA -0.658 51.354 52.037 -0.041 0.000 0.708 126 A CB 1.156 20.212 19.000 0.095 0.000 1.251 126 A HN 0.708 nan 8.150 nan 0.000 0.409 127 E N 0.569 120.680 120.200 -0.148 0.000 2.369 127 E HA 0.643 4.993 4.350 0.000 0.000 0.270 127 E C -1.426 175.122 176.600 -0.086 0.000 0.909 127 E CA -0.958 55.409 56.400 -0.055 0.000 0.775 127 E CB 2.732 32.461 29.700 0.047 0.000 1.270 127 E HN 0.382 nan 8.360 nan 0.000 0.445 128 V N 2.656 122.565 119.914 -0.008 0.000 2.444 128 V HA 0.426 4.546 4.120 0.000 0.000 0.294 128 V C -0.409 175.746 176.094 0.101 0.000 1.022 128 V CA -0.582 61.719 62.300 0.002 0.000 0.850 128 V CB 1.335 33.151 31.823 -0.011 0.000 0.992 128 V HN 0.518 nan 8.190 nan 0.000 0.426 129 I N 4.475 125.096 120.570 0.085 0.000 2.378 129 I HA 0.509 4.679 4.170 0.000 0.000 0.291 129 I C -0.117 176.061 176.117 0.100 0.000 0.992 129 I CA -0.295 61.072 61.300 0.112 0.000 1.154 129 I CB 1.658 39.684 38.000 0.043 0.000 1.315 129 I HN 0.617 nan 8.210 nan 0.000 0.448 130 E N 8.050 128.330 120.200 0.132 0.000 2.222 130 E HA 0.564 4.914 4.350 0.000 0.000 0.267 130 E C -1.989 174.724 176.600 0.188 0.000 0.884 130 E CA -0.732 55.776 56.400 0.180 0.000 0.764 130 E CB 2.137 31.961 29.700 0.207 0.000 1.169 130 E HN 0.452 nan 8.360 nan 0.000 0.413 131 L N 4.188 125.506 121.223 0.159 0.000 2.406 131 L HA 0.477 4.817 4.340 0.000 0.000 0.272 131 L C -0.827 176.065 176.870 0.036 0.000 0.980 131 L CA -0.507 54.401 54.840 0.113 0.000 0.831 131 L CB 1.730 43.801 42.059 0.020 0.000 1.253 131 L HN 0.543 nan 8.230 nan 0.000 0.406 132 H N -1.210 117.927 119.070 0.112 0.000 2.946 132 H HA 0.512 5.068 4.556 0.000 0.000 0.365 132 H C -0.696 174.646 175.328 0.023 0.000 1.197 132 H CA -0.940 55.166 56.048 0.097 0.000 1.131 132 H CB 1.264 30.996 29.762 -0.051 0.000 1.849 132 H HN 0.725 nan 8.280 nan 0.000 0.555 133 H N 0.157 119.374 119.070 0.245 0.000 2.998 133 H HA 0.040 4.596 4.556 0.000 0.000 0.353 133 H C -1.964 173.394 175.328 0.050 0.000 1.099 133 H CA -1.418 54.717 56.048 0.144 0.000 1.393 133 H CB 0.242 30.131 29.762 0.211 0.000 1.343 133 H HN 0.379 nan 8.280 nan 0.000 0.609 134 P HA -0.089 nan 4.420 nan 0.000 0.252 134 P C 0.022 177.140 177.300 -0.304 0.000 1.265 134 P CA 0.945 63.910 63.100 -0.226 0.000 0.775 134 P CB 0.087 31.651 31.700 -0.227 0.000 1.128 135 H N -1.338 117.856 119.070 0.207 0.000 2.586 135 H HA 0.192 4.748 4.556 0.000 0.000 0.273 135 H C 0.770 176.174 175.328 0.126 0.000 0.997 135 H CA -0.217 55.965 56.048 0.222 0.000 1.177 135 H CB 0.534 30.496 29.762 0.334 0.000 1.471 135 H HN 0.205 nan 8.280 nan 0.000 0.538 136 K N 1.547 121.900 120.400 -0.078 0.000 2.379 136 K HA 0.234 4.554 4.320 0.000 0.000 0.284 136 K C 1.014 177.587 176.600 -0.045 0.000 1.044 136 K CA 0.037 56.258 56.287 -0.111 0.000 0.974 136 K CB 0.871 33.149 32.500 -0.371 0.000 0.962 136 K HN 0.086 nan 8.250 nan 0.000 0.474 137 A N 4.184 127.007 122.820 0.004 0.000 1.970 137 A HA -0.060 4.260 4.320 0.000 0.000 0.216 137 A C 0.143 177.708 177.584 -0.032 0.000 1.170 137 A CA 1.151 53.193 52.037 0.008 0.000 0.645 137 A CB -0.206 18.822 19.000 0.047 0.000 0.816 137 A HN 0.889 nan 8.150 nan 0.000 0.447 138 D N -0.766 119.593 120.400 -0.068 0.000 2.192 138 D HA 0.590 5.230 4.640 0.000 0.000 0.246 138 D C -0.669 175.574 176.300 -0.096 0.000 1.042 138 D CA -0.060 53.893 54.000 -0.079 0.000 0.847 138 D CB 1.733 42.479 40.800 -0.091 0.000 1.186 138 D HN 0.188 nan 8.370 nan 0.000 0.461 139 A N 2.743 125.522 122.820 -0.069 0.000 2.427 139 A HA 0.642 4.962 4.320 0.000 0.000 0.298 139 A C -2.529 175.028 177.584 -0.044 0.000 1.036 139 A CA -1.041 50.960 52.037 -0.060 0.000 0.701 139 A CB 1.195 20.171 19.000 -0.041 0.000 1.250 139 A HN 0.581 nan 8.150 nan 0.000 0.412 140 P HA 0.432 nan 4.420 nan 0.000 0.277 140 P C 0.336 177.597 177.300 -0.065 0.000 1.271 140 P CA -0.248 62.830 63.100 -0.037 0.000 0.795 140 P CB 0.624 32.314 31.700 -0.018 0.000 1.101 141 S N -1.244 114.404 115.700 -0.087 0.000 2.580 141 S HA 0.190 4.660 4.470 0.000 0.000 0.266 141 S C 1.587 176.164 174.600 -0.038 0.000 1.354 141 S CA 0.008 58.131 58.200 -0.128 0.000 1.008 141 S CB 0.079 63.173 63.200 -0.175 0.000 0.898 141 S HN 0.663 nan 8.310 nan 0.000 0.555 142 G N 0.546 109.331 108.800 -0.024 0.000 2.408 142 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 142 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 142 G C 1.264 176.187 174.900 0.037 0.000 1.150 142 G CA 0.986 46.094 45.100 0.013 0.000 0.776 142 G HN 0.742 nan 8.290 nan 0.000 0.542 143 T N 1.851 116.437 114.554 0.054 0.000 2.684 143 T HA -0.093 4.257 4.350 0.000 0.000 0.267 143 T C 2.819 177.559 174.700 0.067 0.000 1.036 143 T CA 1.745 63.887 62.100 0.070 0.000 1.148 143 T CB -0.450 68.489 68.868 0.120 0.000 0.863 143 T HN 0.374 nan 8.240 nan 0.000 0.436 144 A N 1.477 124.343 122.820 0.077 0.000 1.877 144 A HA 0.116 4.436 4.320 0.000 0.000 0.216 144 A C 2.672 180.278 177.584 0.036 0.000 1.186 144 A CA 1.992 54.067 52.037 0.064 0.000 0.620 144 A CB -1.202 17.841 19.000 0.072 0.000 0.822 144 A HN 0.525 nan 8.150 nan 0.000 0.443 145 A N -0.212 122.623 122.820 0.026 0.000 1.902 145 A HA -0.165 4.155 4.320 0.000 0.000 0.217 145 A C 2.226 179.827 177.584 0.029 0.000 1.181 145 A CA 1.955 54.003 52.037 0.018 0.000 0.623 145 A CB -0.471 18.536 19.000 0.012 0.000 0.818 145 A HN 0.585 nan 8.150 nan 0.000 0.443 146 R N -0.662 119.860 120.500 0.037 0.000 2.092 146 R HA -0.093 4.247 4.340 0.000 0.000 0.231 146 R C 1.955 178.279 176.300 0.040 0.000 1.119 146 R CA 2.101 58.225 56.100 0.041 0.000 0.970 146 R CB -0.700 29.624 30.300 0.040 0.000 0.864 146 R HN 0.432 nan 8.270 nan 0.000 0.440 147 T N 0.257 114.836 114.554 0.042 0.000 2.821 147 T HA -0.039 4.311 4.350 0.000 0.000 0.267 147 T C 1.804 176.534 174.700 0.050 0.000 1.046 147 T CA 1.186 63.316 62.100 0.050 0.000 1.139 147 T CB -0.238 68.660 68.868 0.049 0.000 0.871 147 T HN 0.456 nan 8.240 nan 0.000 0.454 148 A N 1.935 124.776 122.820 0.034 0.000 1.930 148 A HA -0.082 4.238 4.320 0.000 0.000 0.217 148 A C 2.306 179.914 177.584 0.040 0.000 1.175 148 A CA 1.062 53.117 52.037 0.029 0.000 0.627 148 A CB -0.274 18.732 19.000 0.009 0.000 0.815 148 A HN 0.220 nan 8.150 nan 0.000 0.443 149 K N 0.001 120.423 120.400 0.037 0.000 2.032 149 K HA -0.114 4.206 4.320 0.000 0.000 0.209 149 K C 1.908 178.535 176.600 0.046 0.000 1.048 149 K CA 1.381 57.691 56.287 0.038 0.000 0.927 149 K CB -0.775 31.746 32.500 0.036 0.000 0.712 149 K HN 0.550 nan 8.250 nan 0.000 0.441 150 L N 0.554 121.809 121.223 0.054 0.000 2.046 150 L HA -0.162 4.178 4.340 0.000 0.000 0.208 150 L C 2.504 179.426 176.870 0.087 0.000 1.077 150 L CA 1.001 55.880 54.840 0.064 0.000 0.747 150 L CB -0.419 41.683 42.059 0.072 0.000 0.896 150 L HN 0.096 nan 8.230 nan 0.000 0.432 151 I N -0.278 120.359 120.570 0.112 0.000 2.252 151 I HA -0.273 3.897 4.170 0.000 0.000 0.245 151 I C 2.807 178.994 176.117 0.117 0.000 1.102 151 I CA 1.127 62.522 61.300 0.158 0.000 1.385 151 I CB -0.441 37.677 38.000 0.197 0.000 1.064 151 I HN 0.196 nan 8.210 nan 0.000 0.414 152 A N 0.811 123.680 122.820 0.082 0.000 1.883 152 A HA -0.287 4.033 4.320 0.000 0.000 0.217 152 A C 2.217 179.829 177.584 0.048 0.000 1.186 152 A CA 2.223 54.297 52.037 0.060 0.000 0.624 152 A CB -0.662 18.364 19.000 0.043 0.000 0.822 152 A HN 0.490 nan 8.150 nan 0.000 0.444 153 E N 0.482 120.708 120.200 0.043 0.000 2.153 153 E HA -0.033 4.317 4.350 0.000 0.000 0.194 153 E C 1.731 178.347 176.600 0.028 0.000 0.988 153 E CA 1.639 58.057 56.400 0.030 0.000 0.811 153 E CB -0.462 29.254 29.700 0.026 0.000 0.746 153 E HN 0.450 nan 8.360 nan 0.000 0.466 154 A N 0.459 123.304 122.820 0.042 0.000 2.119 154 A HA 0.001 4.321 4.320 0.000 0.000 0.217 154 A C 1.775 179.370 177.584 0.018 0.000 1.153 154 A CA 0.938 52.993 52.037 0.031 0.000 0.692 154 A CB -0.204 18.826 19.000 0.050 0.000 0.799 154 A HN 0.227 nan 8.150 nan 0.000 0.458 155 R N -0.483 120.037 120.500 0.034 0.000 2.427 155 R HA 0.165 4.505 4.340 0.000 0.000 0.262 155 R C -0.102 176.205 176.300 0.013 0.000 0.943 155 R CA -0.306 55.809 56.100 0.025 0.000 1.081 155 R CB 0.061 30.397 30.300 0.060 0.000 1.166 155 R HN 0.227 nan 8.270 nan 0.000 0.534 156 K N 0.696 121.101 120.400 0.008 0.000 2.511 156 K HA -0.042 4.278 4.320 0.000 0.000 0.280 156 K C 1.056 177.652 176.600 -0.007 0.000 1.008 156 K CA 1.490 57.779 56.287 0.003 0.000 1.050 156 K CB 0.306 32.806 32.500 0.001 0.000 0.889 156 K HN 0.377 nan 8.250 nan 0.000 0.484 157 G N 2.433 111.231 108.800 -0.005 0.000 2.195 157 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 157 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 157 G C -0.056 174.837 174.900 -0.012 0.000 0.984 157 G CA 0.029 45.123 45.100 -0.011 0.000 0.633 157 G HN 0.440 nan 8.290 nan 0.000 0.525 158 L N 1.818 123.037 121.223 -0.006 0.000 2.352 158 L HA 0.570 4.910 4.340 0.000 0.000 0.269 158 L C -1.214 175.662 176.870 0.010 0.000 1.034 158 L CA -2.157 52.681 54.840 -0.003 0.000 0.806 158 L CB 0.956 43.014 42.059 -0.003 0.000 1.244 158 L HN -0.006 nan 8.230 nan 0.000 0.447 159 P HA 0.288 nan 4.420 nan 0.000 0.272 159 P C -2.625 174.693 177.300 0.031 0.000 1.240 159 P CA -0.991 62.120 63.100 0.019 0.000 0.791 159 P CB -0.464 31.247 31.700 0.018 0.000 0.978 160 P HA 0.175 nan 4.420 nan 0.000 0.274 160 P C -0.312 177.017 177.300 0.048 0.000 1.256 160 P CA -0.383 62.739 63.100 0.038 0.000 0.795 160 P CB 0.137 31.854 31.700 0.028 0.000 1.038 161 N N 1.436 120.169 118.700 0.054 0.000 2.412 161 N HA 0.075 4.815 4.740 0.000 0.000 0.258 161 N C -2.064 173.476 175.510 0.050 0.000 1.236 161 N CA -0.572 52.515 53.050 0.062 0.000 0.882 161 N CB -0.866 37.655 38.487 0.058 0.000 1.066 161 N HN 0.336 nan 8.380 nan 0.000 0.465 162 P HA 0.201 nan 4.420 nan 0.000 0.281 162 P C -0.940 176.384 177.300 0.040 0.000 1.252 162 P CA -0.054 63.071 63.100 0.042 0.000 0.778 162 P CB 0.840 32.567 31.700 0.045 0.000 0.895 163 D N 2.007 122.427 120.400 0.032 0.000 2.763 163 D HA 0.367 5.007 4.640 0.000 0.000 0.235 163 D C -0.077 176.238 176.300 0.025 0.000 1.334 163 D CA -0.671 53.347 54.000 0.030 0.000 0.950 163 D CB 1.448 42.266 40.800 0.031 0.000 1.433 163 D HN 0.220 nan 8.370 nan 0.000 0.580 164 A N 2.840 125.674 122.820 0.023 0.000 2.337 164 A HA 0.211 4.531 4.320 0.000 0.000 0.227 164 A C 0.774 178.368 177.584 0.017 0.000 1.259 164 A CA -0.068 51.980 52.037 0.019 0.000 0.870 164 A CB -0.317 18.694 19.000 0.018 0.000 0.927 164 A HN 0.456 nan 8.150 nan 0.000 0.497 165 T N 1.541 116.107 114.554 0.019 0.000 2.822 165 T HA 0.168 4.518 4.350 0.000 0.000 0.288 165 T C 1.482 176.191 174.700 0.015 0.000 0.991 165 T CA 0.975 63.086 62.100 0.018 0.000 1.176 165 T CB 0.575 69.456 68.868 0.021 0.000 0.951 165 T HN 0.641 nan 8.240 nan 0.000 0.526 166 S N 1.473 117.180 115.700 0.013 0.000 2.613 166 S HA 0.157 4.627 4.470 0.000 0.000 0.235 166 S C 0.719 175.325 174.600 0.010 0.000 1.073 166 S CA -0.246 57.961 58.200 0.011 0.000 0.899 166 S CB 0.398 63.604 63.200 0.010 0.000 0.818 166 S HN 0.716 nan 8.310 nan 0.000 0.484 167 T N 0.965 115.525 114.554 0.010 0.000 2.886 167 T HA 0.762 5.112 4.350 0.000 0.000 0.292 167 T C -0.744 173.962 174.700 0.011 0.000 1.012 167 T CA -0.300 61.806 62.100 0.009 0.000 0.982 167 T CB 1.727 70.600 68.868 0.008 0.000 1.018 167 T HN 0.642 nan 8.240 nan 0.000 0.451 168 S N 2.440 118.147 115.700 0.011 0.000 2.552 168 S HA 0.563 5.033 4.470 0.000 0.000 0.272 168 S C -1.180 173.427 174.600 0.012 0.000 1.150 168 S CA -1.121 57.087 58.200 0.013 0.000 0.849 168 S CB 0.883 64.093 63.200 0.017 0.000 1.113 168 S HN 0.805 nan 8.310 nan 0.000 0.458 169 L N 2.344 123.574 121.223 0.013 0.000 2.426 169 L HA 0.391 4.731 4.340 0.000 0.000 0.271 169 L C -2.029 174.850 176.870 0.014 0.000 1.169 169 L CA -1.829 53.017 54.840 0.012 0.000 0.836 169 L CB 0.078 42.143 42.059 0.011 0.000 1.112 169 L HN 0.547 nan 8.230 nan 0.000 0.465 170 P HA 0.051 nan 4.420 nan 0.000 0.264 170 P C 0.757 178.066 177.300 0.015 0.000 1.193 170 P CA 0.632 63.738 63.100 0.011 0.000 0.763 170 P CB 0.754 32.458 31.700 0.007 0.000 0.810 171 G N 2.650 111.460 108.800 0.016 0.000 2.253 171 G HA2 -0.360 3.601 3.960 0.000 0.000 0.251 171 G HA3 -0.360 3.601 3.960 0.000 0.000 0.251 171 G C 1.247 176.175 174.900 0.047 0.000 0.998 171 G CA 0.568 45.682 45.100 0.023 0.000 0.621 171 G HN 0.684 nan 8.290 nan 0.000 0.524 172 A N 0.143 122.991 122.820 0.047 0.000 1.948 172 A HA -0.002 4.318 4.320 0.000 0.000 0.220 172 A C 2.148 179.804 177.584 0.119 0.000 1.177 172 A CA 2.092 54.167 52.037 0.064 0.000 0.636 172 A CB -0.314 18.710 19.000 0.040 0.000 0.815 172 A HN 0.367 nan 8.150 nan 0.000 0.449 173 R N -0.394 120.165 120.500 0.098 0.000 2.335 173 R HA 0.238 4.578 4.340 0.000 0.000 0.223 173 R C 1.064 177.393 176.300 0.049 0.000 0.940 173 R CA 0.658 56.837 56.100 0.131 0.000 1.086 173 R CB -1.229 29.108 30.300 0.063 0.000 1.073 173 R HN 0.757 nan 8.270 nan 0.000 0.504 174 G N 0.286 109.090 108.800 0.006 0.000 2.725 174 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 174 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 174 G C -0.626 174.172 174.900 -0.170 0.000 1.357 174 G CA -0.419 44.545 45.100 -0.226 0.000 0.866 174 G HN 0.433 nan 8.290 nan 0.000 0.548 175 A N -0.210 122.496 122.820 -0.190 0.000 2.327 175 A HA 0.594 4.914 4.320 0.000 0.000 0.283 175 A C 0.205 177.721 177.584 -0.112 0.000 1.127 175 A CA 0.549 52.519 52.037 -0.112 0.000 0.810 175 A CB 0.957 19.908 19.000 -0.082 0.000 1.066 175 A HN 0.952 nan 8.150 nan 0.000 0.492 176 D N 2.138 122.497 120.400 -0.068 0.000 2.313 176 D HA 0.353 4.993 4.640 0.000 0.000 0.239 176 D C -1.126 175.152 176.300 -0.037 0.000 1.142 176 D CA 0.073 54.043 54.000 -0.051 0.000 0.847 176 D CB 1.117 41.899 40.800 -0.031 0.000 1.082 176 D HN 0.087 nan 8.370 nan 0.000 0.480 177 V N 4.661 124.555 119.914 -0.034 0.000 2.289 177 V HA 0.127 4.247 4.120 0.000 0.000 0.272 177 V C -0.244 175.848 176.094 -0.004 0.000 1.026 177 V CA -0.689 61.600 62.300 -0.018 0.000 0.807 177 V CB 1.015 32.827 31.823 -0.018 0.000 1.044 177 V HN 0.616 nan 8.190 nan 0.000 0.443 178 D N 4.094 124.494 120.400 0.000 0.000 2.870 178 D HA -0.181 4.459 4.640 0.000 0.000 0.228 178 D C 1.367 177.674 176.300 0.011 0.000 1.147 178 D CA 1.955 55.960 54.000 0.009 0.000 0.757 178 D CB -1.158 39.651 40.800 0.016 0.000 1.091 178 D HN 1.270 nan 8.370 nan 0.000 0.429 179 G N -1.340 107.462 108.800 0.004 0.000 2.159 179 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 179 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 179 G C 0.172 175.077 174.900 0.009 0.000 0.977 179 G CA 0.242 45.346 45.100 0.007 0.000 0.652 179 G HN 0.467 nan 8.290 nan 0.000 0.531 180 I N 1.433 122.003 120.570 0.001 0.000 2.355 180 I HA 0.348 4.518 4.170 0.000 0.000 0.288 180 I C -2.260 173.831 176.117 -0.042 0.000 0.999 180 I CA -3.148 58.149 61.300 -0.005 0.000 1.163 180 I CB 1.321 39.324 38.000 0.006 0.000 1.316 180 I HN -0.180 nan 8.210 nan 0.000 0.454 181 P HA 0.177 nan 4.420 nan 0.000 0.271 181 P C -0.612 176.559 177.300 -0.214 0.000 1.220 181 P CA -0.067 62.941 63.100 -0.153 0.000 0.768 181 P CB 0.801 32.435 31.700 -0.110 0.000 0.848 182 V N 4.680 124.411 119.914 -0.305 0.000 2.483 182 V HA 0.305 4.425 4.120 0.000 0.000 0.297 182 V C -0.140 175.758 176.094 -0.326 0.000 1.027 182 V CA -0.554 61.615 62.300 -0.218 0.000 0.855 182 V CB 1.244 33.011 31.823 -0.093 0.000 0.995 182 V HN 0.583 nan 8.190 nan 0.000 0.424 183 H N 3.263 122.335 119.070 0.003 0.000 2.466 183 H HA 0.709 5.265 4.556 0.000 0.000 0.338 183 H C -0.131 175.210 175.328 0.021 0.000 1.091 183 H CA -0.431 55.621 56.048 0.007 0.000 1.207 183 H CB 2.290 32.052 29.762 0.000 0.000 1.466 183 H HN 0.741 nan 8.280 nan 0.000 0.493 184 A N 3.900 126.793 122.820 0.121 0.000 2.258 184 A HA 0.451 4.771 4.320 0.000 0.000 0.316 184 A C -0.211 177.422 177.584 0.081 0.000 1.279 184 A CA -0.621 51.472 52.037 0.092 0.000 0.876 184 A CB 0.505 19.531 19.000 0.044 0.000 1.170 184 A HN 0.436 nan 8.150 nan 0.000 0.520 185 V N 4.326 124.295 119.914 0.091 0.000 2.394 185 V HA 0.451 4.571 4.120 0.000 0.000 0.282 185 V C -0.153 175.976 176.094 0.059 0.000 1.031 185 V CA -0.604 61.731 62.300 0.057 0.000 0.881 185 V CB 1.337 33.182 31.823 0.037 0.000 0.982 185 V HN 0.819 nan 8.190 nan 0.000 0.451 186 R N 4.810 125.325 120.500 0.024 0.000 2.310 186 R HA 0.605 4.945 4.340 0.000 0.000 0.316 186 R C -1.387 174.909 176.300 -0.006 0.000 1.004 186 R CA -0.563 55.540 56.100 0.005 0.000 0.900 186 R CB 1.541 31.825 30.300 -0.026 0.000 1.152 186 R HN 0.531 nan 8.270 nan 0.000 0.513 187 L N 1.299 122.526 121.223 0.007 0.000 2.408 187 L HA 0.586 4.926 4.340 0.000 0.000 0.268 187 L C -0.329 176.552 176.870 0.017 0.000 0.986 187 L CA -0.506 54.334 54.840 -0.000 0.000 0.820 187 L CB 2.050 44.102 42.059 -0.011 0.000 1.303 187 L HN 0.727 nan 8.230 nan 0.000 0.411 188 A N 2.767 125.590 122.820 0.005 0.000 2.540 188 A HA 0.474 4.794 4.320 0.000 0.000 0.239 188 A C 1.260 178.868 177.584 0.039 0.000 1.061 188 A CA 0.850 52.902 52.037 0.024 0.000 0.758 188 A CB -0.375 18.633 19.000 0.014 0.000 0.991 188 A HN 1.726 nan 8.150 nan 0.000 0.502 189 G N 0.906 109.748 108.800 0.070 0.000 2.254 189 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 189 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 189 G C 0.208 175.158 174.900 0.085 0.000 1.003 189 G CA 0.190 45.326 45.100 0.059 0.000 0.622 189 G HN 0.782 nan 8.290 nan 0.000 0.507 190 L N 0.380 121.671 121.223 0.114 0.000 2.439 190 L HA 0.622 4.962 4.340 0.000 0.000 0.259 190 L C 1.655 178.727 176.870 0.336 0.000 1.129 190 L CA -0.642 54.326 54.840 0.214 0.000 0.803 190 L CB 1.394 43.536 42.059 0.137 0.000 1.161 190 L HN 0.005 nan 8.230 nan 0.000 0.462 191 V N 0.015 120.194 119.914 0.442 0.000 3.430 191 V HA 0.433 4.553 4.120 0.000 0.000 0.211 191 V C 0.047 176.245 176.094 0.173 0.000 1.173 191 V CA 0.472 62.912 62.300 0.234 0.000 1.310 191 V CB 0.746 32.604 31.823 0.059 0.000 1.361 191 V HN 0.768 nan 8.190 nan 0.000 0.512 192 A N 0.338 122.941 122.820 -0.361 0.000 2.466 192 A HA 0.736 5.056 4.320 0.000 0.000 0.284 192 A C -1.102 175.959 177.584 -0.872 0.000 1.049 192 A CA -0.384 51.359 52.037 -0.489 0.000 0.760 192 A CB 0.673 19.741 19.000 0.114 0.000 1.274 192 A HN 0.600 nan 8.150 nan 0.000 0.412 193 H N 0.916 119.754 119.070 -0.386 0.000 2.930 193 H HA 0.624 5.180 4.556 0.000 0.000 0.371 193 H C -1.113 174.179 175.328 -0.061 0.000 1.169 193 H CA -0.517 55.435 56.048 -0.160 0.000 1.157 193 H CB 2.249 31.929 29.762 -0.136 0.000 1.789 193 H HN 0.755 nan 8.280 nan 0.000 0.547 194 Q N 1.381 121.272 119.800 0.152 0.000 2.309 194 Q HA 0.312 4.652 4.340 0.000 0.000 0.273 194 Q C -1.570 174.497 176.000 0.112 0.000 1.040 194 Q CA -0.534 55.354 55.803 0.142 0.000 0.834 194 Q CB 2.976 31.816 28.738 0.169 0.000 1.345 194 Q HN 0.690 nan 8.270 nan 0.000 0.414 195 E N 1.857 122.099 120.200 0.070 0.000 2.199 195 E HA 0.452 4.802 4.350 0.000 0.000 0.265 195 E C -1.464 175.125 176.600 -0.018 0.000 0.882 195 E CA -0.680 55.738 56.400 0.031 0.000 0.759 195 E CB 2.307 32.012 29.700 0.008 0.000 1.148 195 E HN 0.340 nan 8.360 nan 0.000 0.412 196 V N 4.592 124.472 119.914 -0.057 0.000 2.370 196 V HA 0.303 4.423 4.120 0.000 0.000 0.283 196 V C -0.763 175.130 176.094 -0.334 0.000 1.023 196 V CA -0.780 61.395 62.300 -0.208 0.000 0.857 196 V CB 1.017 32.726 31.823 -0.190 0.000 0.985 196 V HN 0.487 nan 8.190 nan 0.000 0.443 197 L N 6.051 127.015 121.223 -0.430 0.000 2.305 197 L HA 0.597 4.937 4.340 0.000 0.000 0.284 197 L C -0.554 175.963 176.870 -0.589 0.000 1.013 197 L CA -0.077 54.536 54.840 -0.377 0.000 0.819 197 L CB 0.907 42.852 42.059 -0.189 0.000 1.227 197 L HN 0.415 nan 8.230 nan 0.000 0.417 198 F N 1.194 120.967 119.950 -0.295 0.000 2.469 198 F HA 0.786 5.313 4.527 0.000 0.000 0.332 198 F C 0.826 176.359 175.800 -0.446 0.000 1.103 198 F CA -0.639 57.059 58.000 -0.505 0.000 0.979 198 F CB 2.302 40.595 39.000 -1.180 0.000 1.137 198 F HN 0.493 nan 8.300 nan 0.000 0.463 199 G N 0.793 109.645 108.800 0.087 0.000 2.620 199 G HA2 0.585 4.545 3.960 0.000 0.000 0.301 199 G HA3 0.585 4.545 3.960 0.000 0.000 0.301 199 G C -1.499 173.658 174.900 0.428 0.000 1.347 199 G CA -0.593 44.638 45.100 0.218 0.000 0.971 199 G HN 0.668 nan 8.290 nan 0.000 0.488 200 T N -0.753 114.042 114.554 0.402 0.000 2.681 200 T HA 0.465 4.815 4.350 0.000 0.000 0.296 200 T C -0.996 173.803 174.700 0.165 0.000 1.157 200 T CA -0.460 61.801 62.100 0.269 0.000 1.025 200 T CB 1.621 70.616 68.868 0.211 0.000 1.441 200 T HN 0.613 nan 8.240 nan 0.000 0.504 201 E N 0.671 120.932 120.200 0.101 0.000 2.752 201 E HA 0.334 4.684 4.350 0.000 0.000 0.241 201 E C 1.224 177.866 176.600 0.070 0.000 1.016 201 E CA 1.752 58.194 56.400 0.070 0.000 0.952 201 E CB -0.805 28.921 29.700 0.044 0.000 0.921 201 E HN 1.170 nan 8.360 nan 0.000 0.515 202 G N 3.659 112.499 108.800 0.066 0.000 2.155 202 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 202 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 202 G C -0.153 174.789 174.900 0.070 0.000 0.983 202 G CA 0.705 45.839 45.100 0.057 0.000 0.676 202 G HN 0.756 nan 8.290 nan 0.000 0.528 203 E N -1.656 118.607 120.200 0.105 0.000 2.401 203 E HA 0.695 5.045 4.350 0.000 0.000 0.280 203 E C -0.572 176.128 176.600 0.166 0.000 1.039 203 E CA -0.523 55.952 56.400 0.124 0.000 0.814 203 E CB 1.250 31.032 29.700 0.138 0.000 1.275 203 E HN 0.678 nan 8.360 nan 0.000 0.448 204 T N -0.357 114.270 114.554 0.121 0.000 2.903 204 T HA 0.566 4.916 4.350 0.000 0.000 0.299 204 T C -0.830 173.882 174.700 0.020 0.000 1.093 204 T CA -0.956 61.181 62.100 0.063 0.000 1.002 204 T CB 1.375 70.254 68.868 0.019 0.000 1.127 204 T HN 0.503 nan 8.240 nan 0.000 0.488 205 L N 1.827 122.983 121.223 -0.111 0.000 2.333 205 L HA 0.651 4.991 4.340 0.000 0.000 0.280 205 L C -0.920 175.935 176.870 -0.025 0.000 1.004 205 L CA -0.508 54.295 54.840 -0.062 0.000 0.820 205 L CB 1.957 43.928 42.059 -0.146 0.000 1.247 205 L HN 0.967 nan 8.230 nan 0.000 0.416 206 T N 5.396 119.957 114.554 0.011 0.000 2.812 206 T HA 0.528 4.878 4.350 0.000 0.000 0.282 206 T C -0.370 174.366 174.700 0.061 0.000 0.990 206 T CA -0.267 61.836 62.100 0.006 0.000 0.960 206 T CB 1.566 70.430 68.868 -0.007 0.000 0.948 206 T HN 0.305 nan 8.240 nan 0.000 0.438 207 I N 3.121 123.742 120.570 0.086 0.000 2.328 207 I HA 0.432 4.602 4.170 0.000 0.000 0.287 207 I C 0.367 176.556 176.117 0.120 0.000 1.012 207 I CA -0.434 60.956 61.300 0.150 0.000 1.195 207 I CB 0.959 39.105 38.000 0.243 0.000 1.350 207 I HN 0.293 nan 8.210 nan 0.000 0.464 208 R N 5.693 126.265 120.500 0.119 0.000 2.445 208 R HA 0.413 4.754 4.340 0.000 0.000 0.308 208 R C -1.132 175.260 176.300 0.153 0.000 0.961 208 R CA -0.600 55.565 56.100 0.110 0.000 0.862 208 R CB 1.030 31.369 30.300 0.064 0.000 1.144 208 R HN 0.656 nan 8.270 nan 0.000 0.447 209 H N 3.732 122.839 119.070 0.061 0.000 2.495 209 H HA 0.307 4.863 4.556 0.000 0.000 0.348 209 H C -1.454 173.897 175.328 0.039 0.000 1.113 209 H CA -0.550 55.525 56.048 0.044 0.000 1.195 209 H CB 1.762 31.544 29.762 0.033 0.000 1.521 209 H HN 0.648 nan 8.280 nan 0.000 0.509 210 D N 3.633 123.604 120.400 -0.715 0.000 2.549 210 D HA 0.103 4.743 4.640 0.000 0.000 0.251 210 D C -0.773 175.104 176.300 -0.705 0.000 1.153 210 D CA -0.435 53.276 54.000 -0.482 0.000 0.861 210 D CB 2.118 42.875 40.800 -0.071 0.000 1.207 210 D HN 0.329 nan 8.370 nan 0.000 0.543 211 S N 2.246 117.517 115.700 -0.715 0.000 2.415 211 S HA 0.158 4.628 4.470 0.000 0.000 0.313 211 S C 1.429 175.801 174.600 -0.380 0.000 1.067 211 S CA -0.467 57.436 58.200 -0.495 0.000 1.099 211 S CB 0.458 63.415 63.200 -0.405 0.000 0.991 211 S HN 0.308 nan 8.310 nan 0.000 0.491 212 L N 2.459 123.558 121.223 -0.206 0.000 2.395 212 L HA 0.273 4.613 4.340 0.000 0.000 0.218 212 L C 1.018 177.848 176.870 -0.068 0.000 1.130 212 L CA 0.960 55.761 54.840 -0.065 0.000 0.826 212 L CB 0.056 42.094 42.059 -0.034 0.000 0.941 212 L HN 0.522 nan 8.230 nan 0.000 0.451 213 D N -1.718 118.605 120.400 -0.129 0.000 2.736 213 D HA 0.164 4.804 4.640 0.000 0.000 0.223 213 D C 0.279 176.493 176.300 -0.143 0.000 1.231 213 D CA -0.517 53.425 54.000 -0.097 0.000 0.818 213 D CB 1.562 42.316 40.800 -0.078 0.000 1.587 213 D HN -0.170 nan 8.370 nan 0.000 0.463 214 R N -0.083 120.392 120.500 -0.041 0.000 2.285 214 R HA -0.032 4.308 4.340 0.000 0.000 0.213 214 R C 1.809 178.112 176.300 0.005 0.000 1.068 214 R CA 1.400 57.538 56.100 0.063 0.000 1.004 214 R CB -0.072 30.291 30.300 0.106 0.000 0.873 214 R HN 0.495 nan 8.270 nan 0.000 0.467 215 T N -1.531 112.986 114.554 -0.063 0.000 2.962 215 T HA -0.136 4.214 4.350 0.000 0.000 0.270 215 T C 1.964 176.604 174.700 -0.100 0.000 1.088 215 T CA 1.226 63.293 62.100 -0.055 0.000 1.127 215 T CB -0.207 68.631 68.868 -0.051 0.000 0.883 215 T HN 0.252 nan 8.240 nan 0.000 0.493 216 S N 1.336 116.889 115.700 -0.244 0.000 2.440 216 S HA -0.063 4.407 4.470 0.000 0.000 0.238 216 S C 1.507 175.938 174.600 -0.282 0.000 1.010 216 S CA 0.604 58.612 58.200 -0.321 0.000 0.972 216 S CB -1.160 61.747 63.200 -0.488 0.000 0.774 216 S HN 0.636 nan 8.310 nan 0.000 0.501 217 F N 0.855 120.830 119.950 0.042 0.000 2.743 217 F HA 0.242 4.769 4.527 0.000 0.000 0.297 217 F C 2.195 178.019 175.800 0.041 0.000 1.131 217 F CA -0.175 57.876 58.000 0.085 0.000 1.426 217 F CB -0.144 38.881 39.000 0.042 0.000 1.116 217 F HN 0.072 nan 8.300 nan 0.000 0.583 218 V N 1.087 121.078 119.914 0.127 0.000 2.307 218 V HA -0.164 3.956 4.120 0.000 0.000 0.245 218 V C -0.324 175.808 176.094 0.064 0.000 1.045 218 V CA 1.716 64.054 62.300 0.064 0.000 1.024 218 V CB -1.607 30.230 31.823 0.023 0.000 0.651 218 V HN 0.162 nan 8.190 nan 0.000 0.449 219 P HA -0.136 nan 4.420 nan 0.000 0.215 219 P C 1.764 179.125 177.300 0.102 0.000 1.157 219 P CA 1.982 65.118 63.100 0.060 0.000 0.868 219 P CB -0.376 31.350 31.700 0.043 0.000 0.788 220 G N -0.252 108.653 108.800 0.175 0.000 2.446 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 220 G C 1.665 176.753 174.900 0.313 0.000 1.168 220 G CA 0.976 46.254 45.100 0.295 0.000 0.771 220 G HN 0.155 nan 8.290 nan 0.000 0.551 221 V N 1.080 121.059 119.914 0.110 0.000 2.261 221 V HA -0.133 3.987 4.120 0.000 0.000 0.246 221 V C 2.918 178.993 176.094 -0.032 0.000 1.047 221 V CA 1.489 63.669 62.300 -0.201 0.000 1.015 221 V CB -0.471 31.175 31.823 -0.294 0.000 0.642 221 V HN 0.330 nan 8.190 nan 0.000 0.446 222 L N -0.609 120.620 121.223 0.010 0.000 2.131 222 L HA -0.177 4.163 4.340 0.000 0.000 0.210 222 L C 2.507 179.400 176.870 0.037 0.000 1.092 222 L CA 1.433 56.285 54.840 0.020 0.000 0.759 222 L CB -0.698 41.372 42.059 0.018 0.000 0.903 222 L HN 0.397 nan 8.230 nan 0.000 0.435 223 L N 0.529 121.788 121.223 0.060 0.000 2.017 223 L HA -0.155 4.185 4.340 0.000 0.000 0.208 223 L C 2.641 179.557 176.870 0.077 0.000 1.073 223 L CA 2.097 56.975 54.840 0.063 0.000 0.745 223 L CB -0.627 41.479 42.059 0.078 0.000 0.894 223 L HN 0.105 nan 8.230 nan 0.000 0.432 224 A N -0.914 121.975 122.820 0.115 0.000 1.898 224 A HA -0.114 4.206 4.320 0.000 0.000 0.216 224 A C 2.276 179.900 177.584 0.066 0.000 1.181 224 A CA 1.841 53.950 52.037 0.121 0.000 0.620 224 A CB -1.175 17.970 19.000 0.241 0.000 0.819 224 A HN 0.325 nan 8.150 nan 0.000 0.442 225 V N 0.009 119.950 119.914 0.045 0.000 2.332 225 V HA -0.315 3.805 4.120 0.000 0.000 0.248 225 V C 2.702 178.811 176.094 0.025 0.000 1.055 225 V CA 2.480 64.798 62.300 0.030 0.000 1.038 225 V CB -0.776 31.059 31.823 0.021 0.000 0.651 225 V HN 0.551 nan 8.190 nan 0.000 0.450 226 R N -0.206 120.309 120.500 0.025 0.000 2.075 226 R HA -0.010 4.330 4.340 0.000 0.000 0.232 226 R C 2.072 178.378 176.300 0.009 0.000 1.126 226 R CA 1.074 57.185 56.100 0.018 0.000 0.963 226 R CB -0.177 30.134 30.300 0.020 0.000 0.858 226 R HN 0.462 nan 8.270 nan 0.000 0.435 227 R N 0.182 120.690 120.500 0.014 0.000 2.427 227 R HA 0.093 4.433 4.340 0.000 0.000 0.262 227 R C 1.489 177.770 176.300 -0.032 0.000 0.943 227 R CA -0.092 56.009 56.100 0.002 0.000 1.081 227 R CB -0.050 30.267 30.300 0.029 0.000 1.166 227 R HN 0.120 nan 8.270 nan 0.000 0.534 228 I N 2.233 122.774 120.570 -0.048 0.000 2.113 228 I HA -0.341 3.829 4.170 0.000 0.000 0.242 228 I C 2.002 177.992 176.117 -0.211 0.000 1.057 228 I CA 1.863 63.100 61.300 -0.105 0.000 1.314 228 I CB -0.180 37.754 38.000 -0.109 0.000 1.022 228 I HN 0.216 nan 8.210 nan 0.000 0.408 229 A N -0.867 121.787 122.820 -0.276 0.000 2.239 229 A HA -0.095 4.225 4.320 0.000 0.000 0.209 229 A C 2.068 179.574 177.584 -0.129 0.000 1.171 229 A CA 0.970 52.832 52.037 -0.293 0.000 0.768 229 A CB -0.791 18.061 19.000 -0.247 0.000 0.790 229 A HN 0.625 nan 8.150 nan 0.000 0.478 230 E N 0.390 120.537 120.200 -0.088 0.000 2.072 230 E HA -0.091 4.259 4.350 0.000 0.000 0.190 230 E C 0.344 176.916 176.600 -0.046 0.000 0.982 230 E CA 0.631 57.002 56.400 -0.050 0.000 0.803 230 E CB 0.028 29.709 29.700 -0.031 0.000 0.755 230 E HN 0.570 nan 8.360 nan 0.000 0.453 231 R N 1.945 122.413 120.500 -0.053 0.000 2.287 231 R HA 0.323 4.663 4.340 0.000 0.000 0.316 231 R C -2.656 173.618 176.300 -0.043 0.000 1.050 231 R CA -1.928 54.146 56.100 -0.043 0.000 0.983 231 R CB 0.740 31.015 30.300 -0.041 0.000 1.140 231 R HN -0.032 nan 8.270 nan 0.000 0.528 232 P HA 0.281 nan 4.420 nan 0.000 0.275 232 P C 0.456 177.759 177.300 0.005 0.000 1.227 232 P CA 0.500 63.598 63.100 -0.004 0.000 0.781 232 P CB 1.528 33.236 31.700 0.013 0.000 0.906 233 G N 1.734 110.549 108.800 0.026 0.000 2.358 233 G HA2 -0.021 3.939 3.960 0.000 0.000 0.198 233 G HA3 -0.021 3.939 3.960 0.000 0.000 0.198 233 G C -1.900 173.008 174.900 0.013 0.000 1.220 233 G CA -0.313 44.799 45.100 0.020 0.000 1.187 233 G HN 0.726 nan 8.290 nan 0.000 0.544 234 L N 1.175 122.388 121.223 -0.016 0.000 2.325 234 L HA 0.800 5.140 4.340 0.000 0.000 0.281 234 L C 0.034 176.851 176.870 -0.087 0.000 1.004 234 L CA -0.096 54.719 54.840 -0.041 0.000 0.823 234 L CB 2.032 44.064 42.059 -0.045 0.000 1.236 234 L HN 0.813 nan 8.230 nan 0.000 0.415 235 T N 4.043 118.543 114.554 -0.089 0.000 2.823 235 T HA 0.678 5.028 4.350 0.000 0.000 0.279 235 T C -0.740 173.864 174.700 -0.159 0.000 0.998 235 T CA -0.520 61.512 62.100 -0.114 0.000 0.994 235 T CB 1.774 70.597 68.868 -0.075 0.000 0.960 235 T HN 0.324 nan 8.240 nan 0.000 0.448 236 V N 2.086 121.875 119.914 -0.208 0.000 2.487 236 V HA 0.858 4.978 4.120 0.000 0.000 0.298 236 V C 0.555 176.533 176.094 -0.194 0.000 1.028 236 V CA -0.294 61.859 62.300 -0.246 0.000 0.860 236 V CB 0.753 32.339 31.823 -0.396 0.000 0.991 236 V HN 1.373 nan 8.190 nan 0.000 0.427 237 G N 3.122 111.802 108.800 -0.200 0.000 2.690 237 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 237 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 237 G C -0.293 174.497 174.900 -0.184 0.000 1.277 237 G CA -0.112 44.869 45.100 -0.199 0.000 0.799 237 G HN 0.836 nan 8.290 nan 0.000 0.613 238 L N 0.831 121.941 121.223 -0.189 0.000 2.375 238 L HA 0.272 4.612 4.340 0.000 0.000 0.215 238 L C 2.467 179.286 176.870 -0.084 0.000 1.108 238 L CA 2.232 57.001 54.840 -0.119 0.000 0.830 238 L CB -0.480 41.513 42.059 -0.109 0.000 0.959 238 L HN 0.785 nan 8.230 nan 0.000 0.457 239 E N 0.226 120.360 120.200 -0.110 0.000 2.136 239 E HA -0.269 4.081 4.350 0.000 0.000 0.208 239 E C -0.633 175.913 176.600 -0.090 0.000 1.035 239 E CA 2.203 58.532 56.400 -0.117 0.000 0.838 239 E CB -1.798 27.826 29.700 -0.127 0.000 0.748 239 E HN 0.412 nan 8.360 nan 0.000 0.459 240 P HA -0.152 nan 4.420 nan 0.000 0.218 240 P C 0.848 178.120 177.300 -0.047 0.000 1.148 240 P CA 1.149 64.211 63.100 -0.064 0.000 0.822 240 P CB 0.031 31.693 31.700 -0.062 0.000 0.784 241 L N -2.515 118.695 121.223 -0.022 0.000 2.554 241 L HA 0.060 4.400 4.340 0.000 0.000 0.226 241 L C 1.962 178.868 176.870 0.060 0.000 1.137 241 L CA 0.647 55.502 54.840 0.025 0.000 0.863 241 L CB -0.529 41.568 42.059 0.063 0.000 0.985 241 L HN 0.041 nan 8.230 nan 0.000 0.451 242 L N -0.874 120.356 121.223 0.012 0.000 2.362 242 L HA 0.082 4.422 4.340 0.000 0.000 0.204 242 L C 0.574 177.434 176.870 -0.017 0.000 1.060 242 L CA 0.341 55.200 54.840 0.031 0.000 0.827 242 L CB -0.087 41.961 42.059 -0.018 0.000 1.027 242 L HN 0.021 nan 8.230 nan 0.000 0.474 243 D N 0.620 120.976 120.400 -0.073 0.000 2.941 243 D HA 0.083 4.723 4.640 0.000 0.000 0.236 243 D C 0.522 176.773 176.300 -0.081 0.000 1.147 243 D CA 0.332 54.286 54.000 -0.076 0.000 0.975 243 D CB 0.371 41.115 40.800 -0.093 0.000 1.162 243 D HN 0.009 nan 8.370 nan 0.000 0.444 244 L N -0.427 120.730 121.223 -0.111 0.000 3.821 244 L HA 0.290 4.630 4.340 0.000 0.000 0.188 244 L C 0.197 176.980 176.870 -0.145 0.000 1.156 244 L CA 0.458 55.169 54.840 -0.214 0.000 0.888 244 L CB -0.162 41.624 42.059 -0.455 0.000 1.614 244 L HN 0.196 nan 8.230 nan 0.000 0.671 245 H N 0.000 119.065 119.070 -0.008 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 245 H CB 0.000 29.763 29.762 0.002 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496