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 2or0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRVLDRIEVV AEEIRGQAVQ SEADCRLTDA AAGLLRDSGA IRLLQPRLYG DATA SEQUENCE GYEVHPREFA ETVXGVAALD GASGWVTGIV GVHPWELAFA DPQVQEEIWG DATA SEQUENCE EDNDTWXASP YAPXGVATPV DGGYVLKGRW SFSSGTDHCQ WAFLGAXVGD DATA SEQUENCE XXXXXATPSS LHVILPRTDY QIVEDTWDVI GLRGTGSKDL IVDGAFVPGY DATA SEQUENCE RTLNAAKVXD GRAQKEAGRP EPLFNXPYSC XFPLGITAAV IGITEGALAC DATA SEQUENCE HIAVQKDRVA ITGQKIKEDP YVLSAIGESA AEINASRVSL IETADRFYDK DATA SEQUENCE VDAGKEITFE ERAIGRRTQI AAAWRAVRAA DEIFARAGGG ALHYKTPXQR DATA SEQUENCE FWRDAHAGLA HAVHVPGPTN HASALTQLGG EPQGXXRAXI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.845 174.900 -0.092 0.000 0.946 2 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 3 R N -0.108 120.314 120.500 -0.130 0.000 2.073 3 R HA -0.021 4.320 4.340 0.001 0.000 0.229 3 R C 2.561 178.784 176.300 -0.127 0.000 1.120 3 R CA 1.733 57.756 56.100 -0.129 0.000 0.967 3 R CB -0.538 29.668 30.300 -0.157 0.000 0.862 3 R HN 0.395 nan 8.270 nan 0.000 0.436 4 V N 1.697 121.505 119.914 -0.175 0.000 2.282 4 V HA -0.279 3.842 4.120 0.001 0.000 0.249 4 V C 2.455 178.519 176.094 -0.050 0.000 1.057 4 V CA 1.626 63.862 62.300 -0.107 0.000 1.032 4 V CB -0.590 31.181 31.823 -0.087 0.000 0.645 4 V HN 0.234 nan 8.190 nan 0.000 0.447 5 L N 0.344 121.535 121.223 -0.054 0.000 2.079 5 L HA -0.178 4.163 4.340 0.001 0.000 0.210 5 L C 2.109 178.961 176.870 -0.030 0.000 1.081 5 L CA 1.951 56.767 54.840 -0.039 0.000 0.752 5 L CB -1.046 40.985 42.059 -0.046 0.000 0.896 5 L HN 0.372 nan 8.230 nan 0.000 0.433 6 D N -0.786 119.592 120.400 -0.037 0.000 2.117 6 D HA -0.160 4.481 4.640 0.001 0.000 0.198 6 D C 2.254 178.545 176.300 -0.015 0.000 0.982 6 D CA 1.021 55.005 54.000 -0.026 0.000 0.828 6 D CB -0.057 40.724 40.800 -0.032 0.000 0.967 6 D HN 0.401 nan 8.370 nan 0.000 0.464 7 R N 0.309 120.800 120.500 -0.015 0.000 2.096 7 R HA -0.050 4.290 4.340 0.001 0.000 0.235 7 R C 2.334 178.643 176.300 0.014 0.000 1.127 7 R CA 0.530 56.632 56.100 0.003 0.000 0.968 7 R CB -0.096 30.209 30.300 0.009 0.000 0.861 7 R HN 0.192 nan 8.270 nan 0.000 0.440 8 I N 1.451 122.028 120.570 0.011 0.000 2.226 8 I HA -0.225 3.945 4.170 0.001 0.000 0.245 8 I C 1.986 178.113 176.117 0.017 0.000 1.100 8 I CA 1.572 62.883 61.300 0.019 0.000 1.374 8 I CB -0.910 37.097 38.000 0.011 0.000 1.057 8 I HN 0.241 nan 8.210 nan 0.000 0.413 9 E N 0.306 120.510 120.200 0.006 0.000 2.110 9 E HA -0.157 4.193 4.350 0.001 0.000 0.193 9 E C 2.365 178.972 176.600 0.011 0.000 0.988 9 E CA 1.021 57.424 56.400 0.006 0.000 0.804 9 E CB 0.006 29.704 29.700 -0.004 0.000 0.745 9 E HN 0.239 nan 8.360 nan 0.000 0.458 10 V N 1.044 120.965 119.914 0.011 0.000 2.343 10 V HA -0.187 3.933 4.120 0.001 0.000 0.247 10 V C 2.113 178.220 176.094 0.022 0.000 1.051 10 V CA 1.759 64.067 62.300 0.014 0.000 1.036 10 V CB -0.203 31.628 31.823 0.013 0.000 0.654 10 V HN 0.288 nan 8.190 nan 0.000 0.451 11 V N -2.169 117.761 119.914 0.027 0.000 3.421 11 V HA 0.490 4.611 4.120 0.001 0.000 0.316 11 V C 2.009 178.126 176.094 0.038 0.000 1.347 11 V CA 0.466 62.786 62.300 0.034 0.000 1.183 11 V CB -0.621 31.226 31.823 0.040 0.000 1.092 11 V HN 0.274 nan 8.190 nan 0.000 0.433 12 A N 2.368 125.209 122.820 0.034 0.000 1.892 12 A HA -0.232 4.088 4.320 0.001 0.000 0.218 12 A C 2.258 179.871 177.584 0.048 0.000 1.188 12 A CA 2.254 54.315 52.037 0.040 0.000 0.631 12 A CB -0.420 18.599 19.000 0.032 0.000 0.822 12 A HN 0.797 nan 8.150 nan 0.000 0.447 13 E N 0.027 120.251 120.200 0.041 0.000 2.152 13 E HA -0.212 4.138 4.350 0.001 0.000 0.192 13 E C 1.526 178.155 176.600 0.047 0.000 0.983 13 E CA 1.483 57.910 56.400 0.044 0.000 0.818 13 E CB -0.434 29.287 29.700 0.035 0.000 0.758 13 E HN 0.677 nan 8.360 nan 0.000 0.467 14 E N 1.158 121.384 120.200 0.044 0.000 2.106 14 E HA -0.013 4.338 4.350 0.001 0.000 0.192 14 E C 2.188 178.820 176.600 0.053 0.000 0.984 14 E CA 0.920 57.347 56.400 0.046 0.000 0.806 14 E CB -0.162 29.564 29.700 0.042 0.000 0.750 14 E HN 0.299 nan 8.360 nan 0.000 0.458 15 I N 0.599 121.203 120.570 0.058 0.000 2.179 15 I HA -0.282 3.888 4.170 0.001 0.000 0.242 15 I C 2.280 178.442 176.117 0.074 0.000 1.088 15 I CA 1.173 62.513 61.300 0.066 0.000 1.357 15 I CB -0.206 37.835 38.000 0.069 0.000 1.051 15 I HN 0.035 nan 8.210 nan 0.000 0.409 16 R N 0.612 121.162 120.500 0.082 0.000 2.127 16 R HA -0.123 4.217 4.340 0.001 0.000 0.238 16 R C 2.356 178.702 176.300 0.077 0.000 1.134 16 R CA 1.384 57.541 56.100 0.095 0.000 0.975 16 R CB -0.718 29.644 30.300 0.103 0.000 0.865 16 R HN 0.463 nan 8.270 nan 0.000 0.447 17 G N 0.451 109.290 108.800 0.064 0.000 2.448 17 G HA2 -0.221 3.739 3.960 0.001 0.000 0.219 17 G HA3 -0.221 3.739 3.960 0.001 0.000 0.219 17 G C 1.322 176.254 174.900 0.053 0.000 1.127 17 G CA 0.311 45.444 45.100 0.055 0.000 0.766 17 G HN 0.205 nan 8.290 nan 0.000 0.552 18 Q N -0.102 119.731 119.800 0.055 0.000 2.408 18 Q HA 0.313 4.653 4.340 0.001 0.000 0.205 18 Q C 2.690 178.721 176.000 0.052 0.000 0.919 18 Q CA 0.639 56.474 55.803 0.053 0.000 0.932 18 Q CB 0.198 28.969 28.738 0.055 0.000 1.058 18 Q HN 0.433 nan 8.270 nan 0.000 0.517 19 A N 0.452 123.301 122.820 0.049 0.000 1.877 19 A HA -0.131 4.189 4.320 0.001 0.000 0.216 19 A C 2.305 179.906 177.584 0.028 0.000 1.186 19 A CA 1.535 53.592 52.037 0.033 0.000 0.620 19 A CB -0.614 18.399 19.000 0.021 0.000 0.822 19 A HN 0.184 nan 8.150 nan 0.000 0.443 20 V N -0.293 119.643 119.914 0.038 0.000 2.343 20 V HA -0.263 3.857 4.120 0.001 0.000 0.247 20 V C 2.746 178.860 176.094 0.032 0.000 1.051 20 V CA 2.380 64.703 62.300 0.038 0.000 1.036 20 V CB -0.653 31.200 31.823 0.049 0.000 0.654 20 V HN 0.699 nan 8.190 nan 0.000 0.451 21 Q N 0.231 120.054 119.800 0.038 0.000 2.079 21 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 21 Q C 2.350 178.378 176.000 0.047 0.000 0.974 21 Q CA 2.082 57.908 55.803 0.038 0.000 0.840 21 Q CB -0.393 28.370 28.738 0.042 0.000 0.898 21 Q HN 0.608 nan 8.270 nan 0.000 0.430 22 S N 0.425 116.160 115.700 0.058 0.000 2.382 22 S HA -0.172 4.298 4.470 0.001 0.000 0.228 22 S C 1.691 176.332 174.600 0.069 0.000 1.027 22 S CA 1.237 59.484 58.200 0.077 0.000 0.991 22 S CB -0.267 62.985 63.200 0.087 0.000 0.823 22 S HN 0.466 nan 8.310 nan 0.000 0.469 23 E N 1.110 121.336 120.200 0.043 0.000 2.047 23 E HA -0.100 4.250 4.350 0.001 0.000 0.191 23 E C 2.275 178.882 176.600 0.011 0.000 0.987 23 E CA 0.900 57.317 56.400 0.027 0.000 0.799 23 E CB -0.208 29.499 29.700 0.012 0.000 0.752 23 E HN 0.477 nan 8.360 nan 0.000 0.449 24 A N 1.356 124.177 122.820 0.003 0.000 1.940 24 A HA -0.200 4.120 4.320 0.001 0.000 0.219 24 A C 1.645 179.232 177.584 0.004 0.000 1.176 24 A CA 1.904 53.931 52.037 -0.016 0.000 0.631 24 A CB -0.348 18.644 19.000 -0.013 0.000 0.814 24 A HN 0.218 nan 8.150 nan 0.000 0.446 25 D N -1.661 118.758 120.400 0.032 0.000 2.323 25 D HA 0.052 4.692 4.640 0.001 0.000 0.209 25 D C 0.664 177.008 176.300 0.072 0.000 0.973 25 D CA 0.739 54.768 54.000 0.049 0.000 0.874 25 D CB -0.462 40.377 40.800 0.065 0.000 0.930 25 D HN 0.409 nan 8.370 nan 0.000 0.521 26 C N 1.363 120.715 119.300 0.087 0.000 4.350 26 C HA -0.181 4.279 4.460 0.001 0.000 0.302 26 C C 0.500 175.612 174.990 0.204 0.000 1.390 26 C CA 0.280 59.395 59.018 0.161 0.000 2.016 26 C CB -2.190 25.646 27.740 0.160 0.000 1.271 26 C HN 0.428 nan 8.230 nan 0.000 0.760 27 R N -0.650 119.950 120.500 0.166 0.000 2.764 27 R HA 0.391 4.731 4.340 0.001 0.000 0.250 27 R C -0.893 175.529 176.300 0.203 0.000 1.122 27 R CA -1.015 55.189 56.100 0.173 0.000 1.022 27 R CB 0.495 30.871 30.300 0.127 0.000 1.266 27 R HN 0.369 nan 8.270 nan 0.000 0.454 28 L N 4.184 125.569 121.223 0.270 0.000 2.559 28 L HA 0.068 4.408 4.340 0.001 0.000 0.274 28 L C 1.175 178.212 176.870 0.278 0.000 1.205 28 L CA 0.442 55.421 54.840 0.232 0.000 0.907 28 L CB 0.624 42.777 42.059 0.157 0.000 1.153 28 L HN 0.802 nan 8.230 nan 0.000 0.490 29 T N -1.384 113.266 114.554 0.159 0.000 2.791 29 T HA -0.040 4.311 4.350 0.001 0.000 0.323 29 T C 0.881 175.663 174.700 0.136 0.000 1.082 29 T CA -0.636 61.548 62.100 0.141 0.000 1.084 29 T CB 0.765 69.686 68.868 0.088 0.000 0.992 29 T HN 0.535 nan 8.240 nan 0.000 0.547 30 D N 1.380 121.870 120.400 0.150 0.000 2.117 30 D HA -0.058 4.582 4.640 0.001 0.000 0.197 30 D C 2.382 178.705 176.300 0.039 0.000 0.987 30 D CA 1.726 55.799 54.000 0.122 0.000 0.829 30 D CB -0.851 40.013 40.800 0.108 0.000 0.961 30 D HN 0.773 nan 8.370 nan 0.000 0.460 31 A N 0.994 123.842 122.820 0.045 0.000 1.908 31 A HA -0.080 4.240 4.320 0.001 0.000 0.218 31 A C 2.313 179.917 177.584 0.034 0.000 1.181 31 A CA 2.288 54.347 52.037 0.037 0.000 0.627 31 A CB -0.691 18.334 19.000 0.041 0.000 0.818 31 A HN 0.244 nan 8.150 nan 0.000 0.445 32 A N -0.193 122.648 122.820 0.035 0.000 1.898 32 A HA 0.185 4.505 4.320 0.001 0.000 0.216 32 A C 2.514 180.117 177.584 0.031 0.000 1.181 32 A CA 2.042 54.104 52.037 0.041 0.000 0.620 32 A CB -1.028 18.004 19.000 0.054 0.000 0.819 32 A HN 1.064 nan 8.150 nan 0.000 0.442 33 A N -0.457 122.325 122.820 -0.064 0.000 1.933 33 A HA 0.126 4.446 4.320 0.001 0.000 0.218 33 A C 2.398 180.005 177.584 0.039 0.000 1.175 33 A CA 1.911 53.898 52.037 -0.083 0.000 0.628 33 A CB -1.368 17.245 19.000 -0.644 0.000 0.814 33 A HN 0.723 nan 8.150 nan 0.000 0.444 34 G N -0.064 108.731 108.800 -0.007 0.000 2.418 34 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 34 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 34 G C 1.550 176.494 174.900 0.074 0.000 1.158 34 G CA 1.044 46.157 45.100 0.022 0.000 0.771 34 G HN 0.437 nan 8.290 nan 0.000 0.545 35 L N -0.127 121.142 121.223 0.077 0.000 2.042 35 L HA -0.068 4.272 4.340 0.001 0.000 0.210 35 L C 2.924 179.867 176.870 0.122 0.000 1.076 35 L CA 0.754 55.646 54.840 0.087 0.000 0.749 35 L CB -0.396 41.707 42.059 0.072 0.000 0.893 35 L HN 0.206 nan 8.230 nan 0.000 0.432 36 L N -0.966 120.357 121.223 0.166 0.000 2.072 36 L HA -0.171 4.170 4.340 0.001 0.000 0.205 36 L C 2.805 179.860 176.870 0.308 0.000 1.079 36 L CA 1.028 55.993 54.840 0.208 0.000 0.752 36 L CB -0.509 41.679 42.059 0.215 0.000 0.906 36 L HN 0.207 nan 8.230 nan 0.000 0.436 37 R N 0.371 121.119 120.500 0.414 0.000 2.073 37 R HA -0.174 4.167 4.340 0.001 0.000 0.234 37 R C 1.862 178.313 176.300 0.251 0.000 1.134 37 R CA 1.917 58.280 56.100 0.438 0.000 0.952 37 R CB -0.110 30.302 30.300 0.187 0.000 0.850 37 R HN 0.304 nan 8.270 nan 0.000 0.433 38 D N -0.290 120.209 120.400 0.166 0.000 2.219 38 D HA -0.119 4.522 4.640 0.001 0.000 0.205 38 D C 1.811 178.189 176.300 0.131 0.000 0.970 38 D CA 1.534 55.608 54.000 0.125 0.000 0.851 38 D CB -0.124 40.728 40.800 0.088 0.000 0.943 38 D HN 0.317 nan 8.370 nan 0.000 0.488 39 S N -0.590 115.193 115.700 0.139 0.000 2.481 39 S HA 0.099 4.570 4.470 0.001 0.000 0.231 39 S C 1.847 176.539 174.600 0.153 0.000 0.996 39 S CA 1.014 59.284 58.200 0.117 0.000 0.942 39 S CB -0.073 63.185 63.200 0.096 0.000 0.768 39 S HN 0.316 nan 8.310 nan 0.000 0.520 40 G N 0.622 109.552 108.800 0.217 0.000 2.162 40 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 40 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 40 G C 1.016 176.101 174.900 0.308 0.000 0.976 40 G CA 0.382 45.674 45.100 0.320 0.000 0.655 40 G HN 1.245 nan 8.290 nan 0.000 0.533 41 A N 0.238 123.177 122.820 0.198 0.000 1.948 41 A HA 0.056 4.376 4.320 0.001 0.000 0.220 41 A C 2.266 179.932 177.584 0.136 0.000 1.177 41 A CA 2.004 54.127 52.037 0.143 0.000 0.636 41 A CB -0.287 18.755 19.000 0.070 0.000 0.815 41 A HN 0.684 nan 8.150 nan 0.000 0.449 42 I N -0.869 119.755 120.570 0.090 0.000 2.928 42 I HA -0.061 4.110 4.170 0.001 0.000 0.266 42 I C 2.051 178.215 176.117 0.079 0.000 1.234 42 I CA 0.919 62.218 61.300 -0.003 0.000 1.483 42 I CB -1.105 36.745 38.000 -0.250 0.000 1.097 42 I HN 0.328 nan 8.210 nan 0.000 0.455 43 R N 0.204 120.770 120.500 0.109 0.000 2.310 43 R HA 0.130 4.470 4.340 0.001 0.000 0.202 43 R C 2.111 178.450 176.300 0.066 0.000 0.933 43 R CA -0.004 56.081 56.100 -0.027 0.000 1.054 43 R CB 0.052 30.220 30.300 -0.219 0.000 0.985 43 R HN 0.311 nan 8.270 nan 0.000 0.489 44 L N 0.330 121.708 121.223 0.259 0.000 2.021 44 L HA -0.240 4.100 4.340 0.001 0.000 0.215 44 L C 1.585 178.571 176.870 0.193 0.000 1.074 44 L CA 1.665 56.701 54.840 0.327 0.000 0.760 44 L CB -0.192 42.082 42.059 0.358 0.000 0.889 44 L HN 0.251 nan 8.230 nan 0.000 0.433 45 L N -1.419 119.865 121.223 0.102 0.000 2.769 45 L HA 0.194 4.534 4.340 0.001 0.000 0.240 45 L C 0.615 177.652 176.870 0.277 0.000 1.163 45 L CA -0.344 54.574 54.840 0.129 0.000 0.962 45 L CB 0.198 42.260 42.059 0.004 0.000 1.258 45 L HN 0.214 nan 8.230 nan 0.000 0.513 46 Q N 1.639 121.505 119.800 0.110 0.000 2.299 46 Q HA 0.268 4.608 4.340 0.001 0.000 0.246 46 Q C -2.258 173.774 176.000 0.054 0.000 0.935 46 Q CA -1.753 54.017 55.803 -0.054 0.000 0.887 46 Q CB 1.283 29.792 28.738 -0.381 0.000 1.223 46 Q HN -0.087 nan 8.270 nan 0.000 0.439 47 P HA -0.044 nan 4.420 nan 0.000 0.266 47 P C -0.443 176.852 177.300 -0.008 0.000 1.195 47 P CA 0.357 63.531 63.100 0.122 0.000 0.768 47 P CB 0.584 32.323 31.700 0.065 0.000 0.838 48 R N 1.690 122.211 120.500 0.035 0.000 2.120 48 R HA -0.143 4.197 4.340 0.001 0.000 0.234 48 R C 1.961 178.200 176.300 -0.102 0.000 1.123 48 R CA 0.921 56.999 56.100 -0.036 0.000 0.975 48 R CB -0.817 29.493 30.300 0.015 0.000 0.866 48 R HN 0.377 nan 8.270 nan 0.000 0.446 49 L N -0.042 121.103 121.223 -0.130 0.000 2.089 49 L HA -0.214 4.127 4.340 0.001 0.000 0.213 49 L C 0.669 177.258 176.870 -0.469 0.000 1.079 49 L CA 1.825 56.476 54.840 -0.316 0.000 0.758 49 L CB -0.193 41.626 42.059 -0.400 0.000 0.891 49 L HN 0.142 nan 8.230 nan 0.000 0.433 50 Y N -0.391 119.819 120.300 -0.149 0.000 2.801 50 Y HA 0.497 5.048 4.550 0.001 0.000 0.318 50 Y C 1.490 177.187 175.900 -0.337 0.000 1.073 50 Y CA -0.111 57.855 58.100 -0.224 0.000 1.360 50 Y CB 0.062 38.362 38.460 -0.266 0.000 1.220 50 Y HN 0.209 nan 8.280 nan 0.000 0.536 51 G N -0.556 108.142 108.800 -0.170 0.000 2.159 51 G HA2 -0.246 3.714 3.960 0.001 0.000 0.256 51 G HA3 -0.246 3.714 3.960 0.001 0.000 0.256 51 G C 0.705 175.360 174.900 -0.409 0.000 0.977 51 G CA -0.041 44.929 45.100 -0.217 0.000 0.652 51 G HN 0.804 nan 8.290 nan 0.000 0.531 52 G N -1.588 106.973 108.800 -0.399 0.000 2.547 52 G HA2 0.540 4.500 3.960 0.001 0.000 0.291 52 G HA3 0.540 4.500 3.960 0.001 0.000 0.291 52 G C 0.298 174.926 174.900 -0.452 0.000 1.211 52 G CA -0.251 44.551 45.100 -0.495 0.000 0.950 52 G HN 0.230 nan 8.290 nan 0.000 0.504 53 Y N -1.220 119.097 120.300 0.028 0.000 2.444 53 Y HA 0.208 4.758 4.550 0.000 0.000 0.249 53 Y C 1.319 177.243 175.900 0.040 0.000 1.134 53 Y CA -0.265 57.856 58.100 0.035 0.000 1.261 53 Y CB -0.064 38.418 38.460 0.035 0.000 1.143 53 Y HN 0.638 nan 8.280 nan 0.000 0.523 54 E N 0.547 120.840 120.200 0.154 0.000 2.202 54 E HA -0.194 4.156 4.350 0.001 0.000 0.214 54 E C 0.152 176.783 176.600 0.052 0.000 1.303 54 E CA 0.379 56.818 56.400 0.064 0.000 0.714 54 E CB -1.734 27.983 29.700 0.029 0.000 1.130 54 E HN 0.325 nan 8.360 nan 0.000 0.356 55 V N -1.488 118.486 119.914 0.101 0.000 3.139 55 V HA 0.006 4.126 4.120 0.001 0.000 0.307 55 V C 1.076 177.179 176.094 0.015 0.000 1.095 55 V CA -0.254 62.092 62.300 0.077 0.000 1.160 55 V CB 1.012 32.899 31.823 0.106 0.000 1.003 55 V HN 0.344 nan 8.190 nan 0.000 0.489 56 H N 4.674 123.668 119.070 -0.126 0.000 2.897 56 H HA 0.157 4.713 4.556 0.001 0.000 0.347 56 H C -1.830 173.410 175.328 -0.147 0.000 1.068 56 H CA -0.810 55.066 56.048 -0.287 0.000 1.426 56 H CB 1.637 31.166 29.762 -0.389 0.000 1.410 56 H HN 0.533 nan 8.280 nan 0.000 0.597 57 P HA -0.208 nan 4.420 nan 0.000 0.217 57 P C 1.585 178.921 177.300 0.060 0.000 1.151 57 P CA 1.768 64.783 63.100 -0.141 0.000 0.849 57 P CB -0.028 31.528 31.700 -0.240 0.000 0.787 58 R N 0.520 121.154 120.500 0.224 0.000 2.073 58 R HA -0.203 4.137 4.340 0.001 0.000 0.234 58 R C 2.248 178.590 176.300 0.070 0.000 1.134 58 R CA 1.956 58.146 56.100 0.151 0.000 0.952 58 R CB -0.662 29.711 30.300 0.123 0.000 0.850 58 R HN 0.139 nan 8.270 nan 0.000 0.433 59 E N -0.497 119.758 120.200 0.091 0.000 2.077 59 E HA -0.230 4.121 4.350 0.001 0.000 0.193 59 E C 1.739 178.375 176.600 0.060 0.000 0.989 59 E CA 1.314 57.739 56.400 0.041 0.000 0.800 59 E CB -0.261 29.462 29.700 0.038 0.000 0.746 59 E HN 0.408 nan 8.360 nan 0.000 0.452 60 F N 1.311 121.234 119.950 -0.045 0.000 2.069 60 F HA -0.185 4.342 4.527 0.001 0.000 0.298 60 F C 2.081 177.832 175.800 -0.081 0.000 1.113 60 F CA 1.859 59.822 58.000 -0.062 0.000 1.214 60 F CB -0.835 38.113 39.000 -0.086 0.000 0.978 60 F HN 0.091 nan 8.300 nan 0.000 0.474 61 A N 0.081 122.807 122.820 -0.156 0.000 1.883 61 A HA -0.234 4.086 4.320 0.001 0.000 0.217 61 A C 2.139 179.573 177.584 -0.250 0.000 1.186 61 A CA 2.021 53.892 52.037 -0.276 0.000 0.624 61 A CB -1.022 17.908 19.000 -0.116 0.000 0.822 61 A HN 0.598 nan 8.150 nan 0.000 0.444 62 E N -0.961 119.149 120.200 -0.150 0.000 2.106 62 E HA -0.108 4.242 4.350 0.001 0.000 0.192 62 E C 2.071 178.590 176.600 -0.135 0.000 0.984 62 E CA 1.484 57.812 56.400 -0.121 0.000 0.806 62 E CB -0.251 29.402 29.700 -0.079 0.000 0.750 62 E HN 0.650 nan 8.360 nan 0.000 0.458 63 T N 1.085 115.546 114.554 -0.156 0.000 2.737 63 T HA -0.067 4.283 4.350 0.001 0.000 0.265 63 T C 1.326 175.914 174.700 -0.188 0.000 1.038 63 T CA 0.424 62.440 62.100 -0.140 0.000 1.144 63 T CB -0.134 68.674 68.868 -0.101 0.000 0.866 63 T HN -0.085 nan 8.240 nan 0.000 0.434 67 V N 2.374 122.276 119.914 -0.019 0.000 2.307 67 V HA 0.007 4.128 4.120 0.001 0.000 0.245 67 V C 3.275 179.407 176.094 0.064 0.000 1.045 67 V CA 2.819 65.128 62.300 0.016 0.000 1.024 67 V CB -0.874 30.945 31.823 -0.007 0.000 0.651 67 V HN 0.534 nan 8.190 nan 0.000 0.449 68 A N 0.141 122.993 122.820 0.054 0.000 1.940 68 A HA -0.148 4.172 4.320 0.001 0.000 0.219 68 A C 2.358 180.075 177.584 0.222 0.000 1.176 68 A CA 2.104 54.215 52.037 0.124 0.000 0.631 68 A CB -0.714 18.338 19.000 0.086 0.000 0.814 68 A HN 0.601 nan 8.150 nan 0.000 0.446 69 A N -0.751 122.145 122.820 0.127 0.000 2.067 69 A HA 0.138 4.458 4.320 0.001 0.000 0.219 69 A C 2.060 179.734 177.584 0.150 0.000 1.158 69 A CA 1.219 53.301 52.037 0.075 0.000 0.661 69 A CB -0.392 18.589 19.000 -0.033 0.000 0.801 69 A HN 0.486 nan 8.150 nan 0.000 0.452 70 L N -1.417 119.926 121.223 0.201 0.000 2.168 70 L HA 0.127 4.467 4.340 0.001 0.000 0.203 70 L C 0.329 177.408 176.870 0.348 0.000 1.078 70 L CA 0.840 55.817 54.840 0.228 0.000 0.780 70 L CB 0.019 42.154 42.059 0.127 0.000 0.939 70 L HN 0.414 nan 8.230 nan 0.000 0.451 71 D N -1.410 119.150 120.400 0.266 0.000 2.738 71 D HA 0.236 4.877 4.640 0.001 0.000 0.218 71 D C 0.684 177.027 176.300 0.070 0.000 1.345 71 D CA -0.039 54.017 54.000 0.094 0.000 0.943 71 D CB 1.523 42.361 40.800 0.064 0.000 1.514 71 D HN 0.029 nan 8.370 nan 0.000 0.585 72 G N 2.566 111.321 108.800 -0.075 0.000 2.440 72 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 72 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 72 G C 1.422 176.382 174.900 0.099 0.000 1.154 72 G CA 1.091 46.209 45.100 0.030 0.000 0.767 72 G HN 0.648 nan 8.290 nan 0.000 0.552 73 A N 0.843 123.695 122.820 0.053 0.000 1.883 73 A HA -0.024 4.297 4.320 0.001 0.000 0.217 73 A C 2.726 180.415 177.584 0.177 0.000 1.186 73 A CA 2.364 54.480 52.037 0.131 0.000 0.624 73 A CB -0.733 18.326 19.000 0.098 0.000 0.822 73 A HN 0.326 nan 8.150 nan 0.000 0.444 74 S N -0.354 115.418 115.700 0.120 0.000 2.368 74 S HA -0.071 4.399 4.470 0.001 0.000 0.225 74 S C 2.060 176.713 174.600 0.089 0.000 1.030 74 S CA 1.141 59.403 58.200 0.102 0.000 0.999 74 S CB -0.708 62.541 63.200 0.082 0.000 0.844 74 S HN 0.786 nan 8.310 nan 0.000 0.459 75 G N 0.684 109.548 108.800 0.107 0.000 2.418 75 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 75 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 75 G C 1.190 176.135 174.900 0.076 0.000 1.158 75 G CA 0.581 45.724 45.100 0.071 0.000 0.771 75 G HN 0.569 nan 8.290 nan 0.000 0.545 76 W N 1.042 122.334 121.300 -0.013 0.000 2.358 76 W HA -0.112 4.548 4.660 0.001 0.000 0.303 76 W C 2.137 178.644 176.519 -0.021 0.000 1.208 76 W CA 1.486 58.828 57.345 -0.005 0.000 1.274 76 W CB -0.342 29.155 29.460 0.062 0.000 1.138 76 W HN 0.116 nan 8.180 nan 0.000 0.515 77 V N 1.119 121.130 119.914 0.162 0.000 2.427 77 V HA -0.305 3.815 4.120 0.001 0.000 0.248 77 V C 2.337 178.336 176.094 -0.158 0.000 1.051 77 V CA 2.428 64.746 62.300 0.030 0.000 1.048 77 V CB -1.247 30.634 31.823 0.096 0.000 0.666 77 V HN 0.134 nan 8.190 nan 0.000 0.456 78 T N 0.415 114.883 114.554 -0.142 0.000 2.708 78 T HA -0.141 4.209 4.350 0.001 0.000 0.266 78 T C 1.875 176.475 174.700 -0.167 0.000 1.037 78 T CA 1.600 63.597 62.100 -0.171 0.000 1.146 78 T CB -0.649 68.141 68.868 -0.129 0.000 0.865 78 T HN 0.608 nan 8.240 nan 0.000 0.435 79 G N 0.629 109.275 108.800 -0.256 0.000 2.471 79 G HA2 -0.032 3.928 3.960 0.001 0.000 0.219 79 G HA3 -0.032 3.928 3.960 0.001 0.000 0.219 79 G C 1.365 176.090 174.900 -0.291 0.000 1.125 79 G CA 0.272 45.202 45.100 -0.284 0.000 0.775 79 G HN 0.403 nan 8.290 nan 0.000 0.548 80 I N -0.022 120.305 120.570 -0.405 0.000 2.726 80 I HA 0.025 4.195 4.170 0.001 0.000 0.243 80 I C 2.700 178.508 176.117 -0.515 0.000 1.082 80 I CA 0.472 61.517 61.300 -0.424 0.000 1.447 80 I CB -0.773 36.995 38.000 -0.386 0.000 1.250 80 I HN -0.039 nan 8.210 nan 0.000 0.453 81 V N 1.731 121.435 119.914 -0.350 0.000 2.407 81 V HA -0.172 3.949 4.120 0.001 0.000 0.248 81 V C 2.614 178.542 176.094 -0.278 0.000 1.055 81 V CA 2.051 64.183 62.300 -0.280 0.000 1.049 81 V CB -1.438 30.223 31.823 -0.270 0.000 0.662 81 V HN 0.566 nan 8.190 nan 0.000 0.455 82 G N -0.622 108.056 108.800 -0.203 0.000 2.470 82 G HA2 -0.151 3.810 3.960 0.001 0.000 0.220 82 G HA3 -0.151 3.810 3.960 0.001 0.000 0.220 82 G C 1.512 176.376 174.900 -0.060 0.000 1.121 82 G CA 1.043 46.130 45.100 -0.022 0.000 0.766 82 G HN 0.433 nan 8.290 nan 0.000 0.553 83 V N -0.029 119.794 119.914 -0.152 0.000 3.052 83 V HA -0.022 4.098 4.120 0.001 0.000 0.254 83 V C 2.239 178.425 176.094 0.153 0.000 1.100 83 V CA 1.176 63.414 62.300 -0.103 0.000 1.112 83 V CB -0.567 31.203 31.823 -0.088 0.000 0.738 83 V HN 0.540 nan 8.190 nan 0.000 0.469 84 H N 0.426 119.635 119.070 0.231 0.000 2.353 84 H HA -0.105 4.452 4.556 0.000 0.000 0.300 84 H C -0.303 175.250 175.328 0.375 0.000 1.090 84 H CA 1.636 57.878 56.048 0.324 0.000 1.327 84 H CB -1.166 28.767 29.762 0.286 0.000 1.383 84 H HN 0.434 nan 8.280 nan 0.000 0.508 85 P HA -0.194 nan 4.420 nan 0.000 0.220 85 P C 0.901 178.481 177.300 0.468 0.000 1.148 85 P CA 1.059 64.523 63.100 0.606 0.000 0.803 85 P CB -0.107 31.860 31.700 0.444 0.000 0.782 86 W N 1.192 122.637 121.300 0.241 0.000 2.355 86 W HA -0.133 4.527 4.660 0.001 0.000 0.309 86 W C 2.329 178.963 176.519 0.192 0.000 1.206 86 W CA 1.610 59.132 57.345 0.295 0.000 1.284 86 W CB -0.406 29.151 29.460 0.162 0.000 1.145 86 W HN -0.055 nan 8.180 nan 0.000 0.502 87 E N -0.088 120.211 120.200 0.164 0.000 2.072 87 E HA -0.241 4.109 4.350 0.001 0.000 0.190 87 E C 2.147 178.347 176.600 -0.667 0.000 0.982 87 E CA 1.273 57.389 56.400 -0.475 0.000 0.803 87 E CB -0.449 29.224 29.700 -0.045 0.000 0.755 87 E HN 0.252 nan 8.360 nan 0.000 0.453 88 L N 0.767 121.927 121.223 -0.104 0.000 2.265 88 L HA -0.088 4.252 4.340 0.001 0.000 0.215 88 L C 2.167 178.868 176.870 -0.282 0.000 1.117 88 L CA 1.623 56.337 54.840 -0.210 0.000 0.782 88 L CB -0.472 41.406 42.059 -0.302 0.000 0.914 88 L HN 0.197 nan 8.230 nan 0.000 0.441 89 A N -0.078 122.560 122.820 -0.305 0.000 1.978 89 A HA -0.226 4.095 4.320 0.001 0.000 0.220 89 A C 1.719 179.098 177.584 -0.342 0.000 1.170 89 A CA 1.974 53.747 52.037 -0.440 0.000 0.636 89 A CB -1.022 17.279 19.000 -1.166 0.000 0.810 89 A HN 0.632 nan 8.150 nan 0.000 0.448 90 F N -2.178 117.581 119.950 -0.318 0.000 2.647 90 F HA 0.760 5.287 4.527 0.000 0.000 0.300 90 F C 0.630 176.361 175.800 -0.115 0.000 1.106 90 F CA -0.969 56.901 58.000 -0.217 0.000 1.313 90 F CB -0.708 38.156 39.000 -0.227 0.000 1.007 90 F HN 0.167 nan 8.300 nan 0.000 0.536 91 A N 0.433 123.124 122.820 -0.215 0.000 2.287 91 A HA 0.168 4.489 4.320 0.001 0.000 0.273 91 A C 0.135 177.674 177.584 -0.075 0.000 1.091 91 A CA -0.509 51.450 52.037 -0.131 0.000 0.817 91 A CB 0.051 18.924 19.000 -0.213 0.000 1.069 91 A HN 0.382 nan 8.150 nan 0.000 0.492 92 D N 0.484 120.863 120.400 -0.035 0.000 2.583 92 D HA -0.017 4.623 4.640 0.001 0.000 0.232 92 D C -1.418 174.861 176.300 -0.035 0.000 1.128 92 D CA -0.665 53.335 54.000 -0.001 0.000 0.859 92 D CB 0.775 41.621 40.800 0.078 0.000 1.169 92 D HN 0.104 nan 8.370 nan 0.000 0.481 93 P HA -0.167 nan 4.420 nan 0.000 0.218 93 P C 1.212 178.486 177.300 -0.043 0.000 1.146 93 P CA 1.069 64.163 63.100 -0.009 0.000 0.813 93 P CB 0.143 31.848 31.700 0.009 0.000 0.778 94 Q N -0.490 119.259 119.800 -0.085 0.000 2.119 94 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 94 Q C 1.992 177.935 176.000 -0.094 0.000 0.972 94 Q CA 1.131 56.843 55.803 -0.152 0.000 0.847 94 Q CB -0.512 27.963 28.738 -0.438 0.000 0.903 94 Q HN 0.068 nan 8.270 nan 0.000 0.433 95 V N 0.490 120.376 119.914 -0.048 0.000 2.548 95 V HA -0.221 3.899 4.120 0.001 0.000 0.249 95 V C 1.856 177.636 176.094 -0.524 0.000 1.055 95 V CA 1.649 63.815 62.300 -0.223 0.000 1.065 95 V CB -0.177 31.491 31.823 -0.258 0.000 0.681 95 V HN 0.447 nan 8.190 nan 0.000 0.462 96 Q N -0.411 119.113 119.800 -0.460 0.000 2.124 96 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 96 Q C 2.182 177.767 176.000 -0.691 0.000 0.977 96 Q CA 1.911 57.316 55.803 -0.664 0.000 0.850 96 Q CB -0.174 28.373 28.738 -0.319 0.000 0.901 96 Q HN 0.633 nan 8.270 nan 0.000 0.429 97 E N 1.472 121.481 120.200 -0.319 0.000 2.072 97 E HA -0.169 4.181 4.350 0.001 0.000 0.191 97 E C 1.542 178.040 176.600 -0.169 0.000 0.985 97 E CA 1.297 57.629 56.400 -0.115 0.000 0.801 97 E CB 0.067 29.795 29.700 0.046 0.000 0.750 97 E HN 0.331 nan 8.360 nan 0.000 0.452 98 E N -0.181 119.878 120.200 -0.234 0.000 2.085 98 E HA -0.170 4.180 4.350 0.001 0.000 0.194 98 E C 2.169 178.556 176.600 -0.355 0.000 0.994 98 E CA 1.450 57.731 56.400 -0.199 0.000 0.801 98 E CB -0.145 29.451 29.700 -0.173 0.000 0.743 98 E HN 0.375 nan 8.360 nan 0.000 0.453 99 I N -0.702 119.387 120.570 -0.801 0.000 2.277 99 I HA -0.169 4.001 4.170 0.001 0.000 0.243 99 I C 1.730 177.552 176.117 -0.491 0.000 1.094 99 I CA 0.705 61.392 61.300 -1.021 0.000 1.393 99 I CB -0.053 36.968 38.000 -1.631 0.000 1.078 99 I HN 0.220 nan 8.210 nan 0.000 0.417 100 W N 0.706 121.760 121.300 -0.410 0.000 3.058 100 W HA 0.334 4.994 4.660 0.001 0.000 0.306 100 W C 2.230 178.707 176.519 -0.070 0.000 1.188 100 W CA 0.346 57.526 57.345 -0.275 0.000 1.651 100 W CB -1.276 27.887 29.460 -0.495 0.000 1.051 100 W HN 0.085 nan 8.180 nan 0.000 0.592 101 G N 1.368 110.242 108.800 0.122 0.000 2.574 101 G HA2 -0.297 3.664 3.960 0.001 0.000 0.220 101 G HA3 -0.297 3.664 3.960 0.001 0.000 0.220 101 G C 1.449 176.459 174.900 0.183 0.000 1.173 101 G CA 1.328 46.560 45.100 0.219 0.000 0.772 101 G HN 0.134 nan 8.290 nan 0.000 0.585 102 E N -0.027 120.255 120.200 0.138 0.000 2.140 102 E HA 0.033 4.383 4.350 0.001 0.000 0.191 102 E C 0.018 176.691 176.600 0.122 0.000 0.973 102 E CA 0.440 56.909 56.400 0.115 0.000 0.829 102 E CB 0.288 30.044 29.700 0.094 0.000 0.781 102 E HN 0.346 nan 8.360 nan 0.000 0.466 103 D N 0.220 120.710 120.400 0.150 0.000 2.476 103 D HA 0.125 4.766 4.640 0.001 0.000 0.251 103 D C 0.287 176.718 176.300 0.217 0.000 1.291 103 D CA -0.324 53.765 54.000 0.148 0.000 0.939 103 D CB 0.530 41.401 40.800 0.118 0.000 1.221 103 D HN -0.273 nan 8.370 nan 0.000 0.567 104 N N 1.917 120.721 118.700 0.173 0.000 2.348 104 N HA -0.121 4.620 4.740 0.001 0.000 0.185 104 N C 0.287 175.887 175.510 0.150 0.000 1.019 104 N CA 0.790 53.905 53.050 0.108 0.000 0.880 104 N CB 0.262 38.741 38.487 -0.014 0.000 0.965 104 N HN 0.487 nan 8.380 nan 0.000 0.437 105 D N 0.299 120.808 120.400 0.181 0.000 2.370 105 D HA 0.049 4.689 4.640 0.001 0.000 0.230 105 D C -0.232 176.197 176.300 0.214 0.000 1.143 105 D CA 0.204 54.334 54.000 0.217 0.000 0.834 105 D CB -0.036 40.834 40.800 0.116 0.000 0.944 105 D HN 0.015 nan 8.370 nan 0.000 0.504 106 T N 1.271 116.025 114.554 0.334 0.000 2.814 106 T HA 0.089 4.440 4.350 0.001 0.000 0.297 106 T C 0.278 175.307 174.700 0.548 0.000 0.956 106 T CA -0.367 61.921 62.100 0.313 0.000 1.123 106 T CB 0.934 69.969 68.868 0.279 0.000 0.902 106 T HN 0.029 nan 8.240 nan 0.000 0.528 110 S N 0.050 115.644 115.700 -0.176 0.000 2.618 110 S HA 0.874 5.345 4.470 0.001 0.000 0.284 110 S C -2.581 171.865 174.600 -0.256 0.000 1.102 110 S CA -1.389 56.589 58.200 -0.371 0.000 0.984 110 S CB 1.235 64.254 63.200 -0.302 0.000 1.280 110 S HN 0.749 nan 8.310 nan 0.000 0.525 111 P HA 0.312 nan 4.420 nan 0.000 0.285 111 P C -0.550 176.602 177.300 -0.248 0.000 1.269 111 P CA -0.316 62.706 63.100 -0.130 0.000 0.844 111 P CB 0.483 32.246 31.700 0.104 0.000 1.094 112 Y N 0.407 120.636 120.300 -0.118 0.000 2.571 112 Y HA 0.101 4.652 4.550 0.000 0.000 0.294 112 Y C 1.766 177.661 175.900 -0.010 0.000 1.141 112 Y CA 0.500 58.454 58.100 -0.243 0.000 1.308 112 Y CB -1.114 37.050 38.460 -0.493 0.000 1.002 112 Y HN 0.361 nan 8.280 nan 0.000 0.551 113 A N 3.014 125.975 122.820 0.235 0.000 2.567 113 A HA 0.093 4.414 4.320 0.001 0.000 0.240 113 A C -1.925 175.828 177.584 0.281 0.000 1.053 113 A CA -0.965 51.209 52.037 0.229 0.000 0.755 113 A CB -0.523 18.592 19.000 0.192 0.000 0.978 113 A HN 0.087 nan 8.150 nan 0.000 0.507 117 V N 0.468 120.378 119.914 -0.006 0.000 2.444 117 V HA 0.719 4.839 4.120 0.001 0.000 0.294 117 V C 0.366 176.506 176.094 0.077 0.000 1.022 117 V CA -0.339 61.977 62.300 0.027 0.000 0.850 117 V CB 1.280 33.106 31.823 0.005 0.000 0.992 117 V HN 1.463 nan 8.190 nan 0.000 0.426 118 A N 3.340 126.200 122.820 0.066 0.000 2.253 118 A HA 0.676 4.996 4.320 0.001 0.000 0.316 118 A C 0.297 177.995 177.584 0.190 0.000 1.327 118 A CA -0.327 51.765 52.037 0.092 0.000 0.917 118 A CB 0.316 19.248 19.000 -0.113 0.000 1.162 118 A HN 0.713 nan 8.150 nan 0.000 0.535 119 T N 5.857 120.539 114.554 0.213 0.000 2.728 119 T HA 0.423 4.773 4.350 0.001 0.000 0.296 119 T C -2.628 172.214 174.700 0.237 0.000 0.940 119 T CA -0.822 61.394 62.100 0.194 0.000 1.013 119 T CB 0.703 69.646 68.868 0.125 0.000 0.912 119 T HN 0.409 nan 8.240 nan 0.000 0.484 120 P HA 0.218 nan 4.420 nan 0.000 0.271 120 P C -0.425 176.843 177.300 -0.054 0.000 1.233 120 P CA -0.290 62.770 63.100 -0.067 0.000 0.764 120 P CB 0.390 32.064 31.700 -0.044 0.000 0.825 121 V N 0.059 119.922 119.914 -0.085 0.000 3.126 121 V HA 0.538 4.658 4.120 0.001 0.000 0.314 121 V C -0.184 175.892 176.094 -0.029 0.000 1.138 121 V CA -1.498 60.796 62.300 -0.010 0.000 1.034 121 V CB 1.634 33.501 31.823 0.073 0.000 1.075 121 V HN 0.284 nan 8.190 nan 0.000 0.442 122 D N 0.852 121.245 120.400 -0.011 0.000 2.472 122 D HA 0.423 5.063 4.640 0.001 0.000 0.248 122 D C 1.249 177.580 176.300 0.053 0.000 1.174 122 D CA 2.248 56.244 54.000 -0.007 0.000 0.883 122 D CB 0.340 41.129 40.800 -0.018 0.000 1.149 122 D HN 1.569 nan 8.370 nan 0.000 0.488 123 G N 1.924 110.760 108.800 0.060 0.000 2.213 123 G HA2 -0.057 3.904 3.960 0.001 0.000 0.236 123 G HA3 -0.057 3.904 3.960 0.001 0.000 0.236 123 G C 0.737 175.746 174.900 0.182 0.000 0.991 123 G CA 0.004 45.206 45.100 0.169 0.000 0.629 123 G HN 1.355 nan 8.290 nan 0.000 0.517 124 G N -1.358 107.454 108.800 0.020 0.000 2.579 124 G HA2 0.537 4.498 3.960 0.001 0.000 0.080 124 G HA3 0.537 4.498 3.960 0.001 0.000 0.080 124 G C -1.042 173.548 174.900 -0.518 0.000 1.040 124 G CA 0.179 45.131 45.100 -0.247 0.000 1.118 124 G HN 0.994 nan 8.290 nan 0.000 0.485 125 Y N -1.198 119.039 120.300 -0.105 0.000 2.588 125 Y HA 0.653 5.203 4.550 0.001 0.000 0.343 125 Y C -0.219 175.697 175.900 0.027 0.000 1.065 125 Y CA -1.043 57.052 58.100 -0.008 0.000 1.038 125 Y CB 2.496 40.933 38.460 -0.038 0.000 1.297 125 Y HN 0.372 nan 8.280 nan 0.000 0.467 126 V N 2.988 123.060 119.914 0.264 0.000 2.459 126 V HA 0.443 4.563 4.120 0.001 0.000 0.295 126 V C -0.939 175.257 176.094 0.171 0.000 1.029 126 V CA -0.689 61.739 62.300 0.214 0.000 0.874 126 V CB 1.679 33.624 31.823 0.203 0.000 0.985 126 V HN 0.534 nan 8.190 nan 0.000 0.438 127 L N 4.920 126.231 121.223 0.147 0.000 2.307 127 L HA 0.667 5.007 4.340 0.001 0.000 0.284 127 L C -0.360 176.616 176.870 0.176 0.000 1.023 127 L CA 0.120 55.056 54.840 0.160 0.000 0.810 127 L CB 1.267 43.416 42.059 0.150 0.000 1.231 127 L HN 0.701 nan 8.230 nan 0.000 0.423 128 K N 3.468 123.969 120.400 0.168 0.000 2.468 128 K HA 0.830 5.150 4.320 0.001 0.000 0.252 128 K C -0.985 175.639 176.600 0.041 0.000 0.932 128 K CA -0.326 56.039 56.287 0.130 0.000 0.794 128 K CB 1.938 34.479 32.500 0.068 0.000 1.241 128 K HN 0.830 nan 8.250 nan 0.000 0.428 129 G N 2.060 110.848 108.800 -0.021 0.000 2.320 129 G HA2 0.261 4.221 3.960 0.001 0.000 0.296 129 G HA3 0.261 4.221 3.960 0.001 0.000 0.296 129 G C -2.077 172.600 174.900 -0.372 0.000 1.306 129 G CA -0.958 43.877 45.100 -0.442 0.000 0.836 129 G HN 0.536 nan 8.290 nan 0.000 0.517 130 R N -0.213 119.958 120.500 -0.549 0.000 2.502 130 R HA 0.553 4.893 4.340 0.001 0.000 0.300 130 R C -1.266 174.863 176.300 -0.286 0.000 0.984 130 R CA -0.781 55.210 56.100 -0.182 0.000 0.882 130 R CB 1.173 31.427 30.300 -0.077 0.000 1.180 130 R HN 0.549 nan 8.270 nan 0.000 0.444 131 W N 2.503 123.803 121.300 0.001 0.000 2.706 131 W HA 0.420 5.080 4.660 0.001 0.000 0.346 131 W C -0.110 176.427 176.519 0.031 0.000 1.071 131 W CA -0.779 56.569 57.345 0.006 0.000 1.206 131 W CB 2.318 31.757 29.460 -0.035 0.000 1.413 131 W HN 0.646 nan 8.180 nan 0.000 0.542 132 S N 0.002 115.870 115.700 0.280 0.000 2.726 132 S HA 0.650 5.120 4.470 0.001 0.000 0.308 132 S C -0.487 174.298 174.600 0.309 0.000 1.115 132 S CA -0.697 57.646 58.200 0.240 0.000 0.965 132 S CB 2.074 65.401 63.200 0.213 0.000 1.145 132 S HN 0.604 nan 8.310 nan 0.000 0.532 133 F N 0.079 120.056 119.950 0.045 0.000 3.071 133 F HA -0.209 4.318 4.527 0.001 0.000 0.295 133 F C 0.471 176.237 175.800 -0.057 0.000 0.919 133 F CA 0.522 58.489 58.000 -0.055 0.000 1.050 133 F CB -1.142 37.908 39.000 0.085 0.000 1.040 133 F HN 0.720 nan 8.300 nan 0.000 0.692 134 S N 1.768 117.529 115.700 0.103 0.000 3.530 134 S HA 0.336 4.806 4.470 0.001 0.000 0.279 134 S C 0.417 175.041 174.600 0.041 0.000 1.280 134 S CA -0.061 58.174 58.200 0.058 0.000 0.946 134 S CB 0.169 63.359 63.200 -0.016 0.000 1.501 134 S HN 0.352 nan 8.310 nan 0.000 0.498 135 S N 2.966 118.767 115.700 0.169 0.000 2.549 135 S HA 0.407 4.877 4.470 0.001 0.000 0.286 135 S C 1.446 176.148 174.600 0.169 0.000 1.314 135 S CA 0.285 58.594 58.200 0.183 0.000 1.062 135 S CB 0.682 64.150 63.200 0.447 0.000 0.865 135 S HN 1.252 nan 8.310 nan 0.000 0.498 136 G N 2.414 111.313 108.800 0.166 0.000 2.166 136 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 136 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 136 G C 0.886 175.961 174.900 0.292 0.000 0.986 136 G CA 0.749 46.019 45.100 0.283 0.000 0.683 136 G HN 0.726 nan 8.290 nan 0.000 0.527 137 T N -0.061 114.587 114.554 0.157 0.000 2.803 137 T HA -0.084 4.266 4.350 0.001 0.000 0.269 137 T C 1.997 176.762 174.700 0.108 0.000 1.052 137 T CA 1.940 64.119 62.100 0.133 0.000 1.136 137 T CB -0.312 68.595 68.868 0.065 0.000 0.864 137 T HN 0.474 nan 8.240 nan 0.000 0.467 138 D N 0.121 120.529 120.400 0.012 0.000 2.311 138 D HA -0.089 4.552 4.640 0.001 0.000 0.212 138 D C 1.230 177.374 176.300 -0.260 0.000 0.972 138 D CA 0.960 54.864 54.000 -0.160 0.000 0.887 138 D CB -0.115 40.504 40.800 -0.302 0.000 0.915 138 D HN 0.596 nan 8.370 nan 0.000 0.497 139 H N -1.181 117.980 119.070 0.151 0.000 2.594 139 H HA 0.198 4.754 4.556 0.001 0.000 0.279 139 H C 0.261 175.681 175.328 0.153 0.000 1.042 139 H CA -0.164 55.952 56.048 0.112 0.000 1.177 139 H CB 0.336 30.218 29.762 0.199 0.000 1.524 139 H HN 0.057 nan 8.280 nan 0.000 0.537 140 C N 1.157 120.633 119.300 0.294 0.000 2.391 140 C HA 0.288 4.748 4.460 0.001 0.000 0.339 140 C C 1.349 176.451 174.990 0.187 0.000 1.205 140 C CA -0.604 58.609 59.018 0.325 0.000 1.937 140 C CB 2.492 30.445 27.740 0.355 0.000 2.341 140 C HN 0.428 nan 8.230 nan 0.000 0.516 141 Q N -0.076 119.846 119.800 0.204 0.000 2.217 141 Q HA 0.172 4.512 4.340 0.001 0.000 0.217 141 Q C -0.862 175.071 176.000 -0.112 0.000 0.844 141 Q CA 0.501 56.326 55.803 0.036 0.000 0.957 141 Q CB 0.621 29.391 28.738 0.053 0.000 1.127 141 Q HN 0.830 nan 8.270 nan 0.000 0.503 142 W N -0.317 121.013 121.300 0.050 0.000 3.062 142 W HA 0.692 5.352 4.660 0.001 0.000 0.336 142 W C -0.916 175.598 176.519 -0.007 0.000 1.224 142 W CA -0.844 56.504 57.345 0.006 0.000 1.159 142 W CB 1.168 30.538 29.460 -0.150 0.000 1.454 142 W HN -0.190 nan 8.180 nan 0.000 0.569 143 A N 1.631 124.520 122.820 0.115 0.000 2.414 143 A HA 0.805 5.125 4.320 0.001 0.000 0.306 143 A C -2.084 175.334 177.584 -0.277 0.000 1.054 143 A CA -0.695 51.208 52.037 -0.224 0.000 0.724 143 A CB 1.030 19.642 19.000 -0.646 0.000 1.267 143 A HN 0.642 nan 8.150 nan 0.000 0.418 144 F N 2.556 122.190 119.950 -0.526 0.000 2.361 144 F HA 0.603 5.130 4.527 0.001 0.000 0.364 144 F C -0.703 174.706 175.800 -0.652 0.000 1.117 144 F CA -0.583 57.087 58.000 -0.550 0.000 1.071 144 F CB 0.762 39.330 39.000 -0.720 0.000 1.188 144 F HN 0.423 nan 8.300 nan 0.000 0.464 145 L N 4.262 125.353 121.223 -0.219 0.000 2.354 145 L HA 0.665 5.005 4.340 0.001 0.000 0.264 145 L C 0.289 177.115 176.870 -0.074 0.000 1.008 145 L CA -1.101 53.485 54.840 -0.423 0.000 0.819 145 L CB 1.961 43.446 42.059 -0.957 0.000 1.339 145 L HN 0.535 nan 8.230 nan 0.000 0.420 146 G N 0.355 109.223 108.800 0.113 0.000 2.420 146 G HA2 0.717 4.677 3.960 0.001 0.000 0.284 146 G HA3 0.717 4.677 3.960 0.001 0.000 0.284 146 G C -0.761 174.375 174.900 0.394 0.000 1.177 146 G CA 0.142 45.419 45.100 0.294 0.000 0.841 146 G HN 0.835 nan 8.290 nan 0.000 0.527 150 G N 2.338 111.181 108.800 0.072 0.000 2.553 150 G HA2 0.532 4.492 3.960 0.001 0.000 0.278 150 G HA3 0.532 4.492 3.960 0.001 0.000 0.278 150 G C -0.547 174.394 174.900 0.068 0.000 1.349 150 G CA -0.269 44.868 45.100 0.061 0.000 1.037 150 G HN 0.653 nan 8.290 nan 0.000 0.508 158 T N -1.036 113.549 114.554 0.052 0.000 2.865 158 T HA 0.883 5.233 4.350 0.001 0.000 0.294 158 T C -2.847 171.897 174.700 0.073 0.000 1.119 158 T CA -1.510 60.644 62.100 0.090 0.000 1.007 158 T CB 0.807 69.770 68.868 0.159 0.000 1.225 158 T HN 0.215 nan 8.240 nan 0.000 0.515 159 P HA 0.273 nan 4.420 nan 0.000 0.269 159 P C 0.737 178.047 177.300 0.018 0.000 1.217 159 P CA -0.378 62.738 63.100 0.026 0.000 0.783 159 P CB 0.627 32.326 31.700 -0.002 0.000 0.898 160 S N 0.044 115.741 115.700 -0.006 0.000 2.406 160 S HA 0.031 4.502 4.470 0.001 0.000 0.224 160 S C 0.647 175.232 174.600 -0.024 0.000 1.030 160 S CA 0.852 59.048 58.200 -0.007 0.000 0.958 160 S CB -0.270 62.925 63.200 -0.008 0.000 0.811 160 S HN 0.631 nan 8.310 nan 0.000 0.489 161 S N 0.098 115.769 115.700 -0.049 0.000 2.570 161 S HA 0.789 5.259 4.470 0.001 0.000 0.286 161 S C -1.041 173.494 174.600 -0.108 0.000 1.099 161 S CA -0.984 57.181 58.200 -0.058 0.000 0.913 161 S CB 1.700 64.876 63.200 -0.040 0.000 1.085 161 S HN 0.330 nan 8.310 nan 0.000 0.480 162 L N 1.322 122.491 121.223 -0.090 0.000 2.350 162 L HA 0.573 4.913 4.340 0.001 0.000 0.260 162 L C -0.647 176.258 176.870 0.059 0.000 1.015 162 L CA -0.936 53.836 54.840 -0.113 0.000 0.821 162 L CB 2.084 44.017 42.059 -0.211 0.000 1.370 162 L HN 0.791 nan 8.230 nan 0.000 0.416 163 H N 0.658 119.712 119.070 -0.027 0.000 2.467 163 H HA 0.569 5.125 4.556 0.001 0.000 0.326 163 H C -0.759 174.632 175.328 0.105 0.000 1.094 163 H CA -0.934 55.164 56.048 0.085 0.000 1.253 163 H CB 2.124 31.946 29.762 0.100 0.000 1.439 163 H HN 0.361 nan 8.280 nan 0.000 0.479 164 V N 1.591 121.621 119.914 0.192 0.000 2.735 164 V HA 0.561 4.681 4.120 0.001 0.000 0.310 164 V C -0.449 175.578 176.094 -0.113 0.000 1.061 164 V CA -1.022 61.269 62.300 -0.014 0.000 0.913 164 V CB 1.761 33.530 31.823 -0.090 0.000 1.005 164 V HN 0.528 nan 8.190 nan 0.000 0.428 165 I N 4.538 124.966 120.570 -0.238 0.000 2.404 165 I HA 0.660 4.830 4.170 0.001 0.000 0.293 165 I C -0.731 175.342 176.117 -0.074 0.000 0.992 165 I CA -0.290 60.833 61.300 -0.295 0.000 1.149 165 I CB 1.654 39.348 38.000 -0.509 0.000 1.315 165 I HN 0.487 nan 8.210 nan 0.000 0.446 166 L N 8.577 129.819 121.223 0.031 0.000 2.408 166 L HA 0.635 4.975 4.340 0.001 0.000 0.268 166 L C -2.392 174.490 176.870 0.021 0.000 0.986 166 L CA -1.504 53.368 54.840 0.052 0.000 0.820 166 L CB 1.953 44.036 42.059 0.041 0.000 1.303 166 L HN 0.330 nan 8.230 nan 0.000 0.411 167 P HA 0.177 nan 4.420 nan 0.000 0.274 167 P C 0.160 177.053 177.300 -0.679 0.000 1.237 167 P CA -0.546 61.890 63.100 -1.106 0.000 0.793 167 P CB 1.031 31.992 31.700 -1.230 0.000 0.977 168 R N 0.789 120.813 120.500 -0.793 0.000 2.152 168 R HA -0.115 4.225 4.340 0.001 0.000 0.232 168 R C 2.063 177.818 176.300 -0.908 0.000 1.117 168 R CA 1.849 57.292 56.100 -1.094 0.000 0.981 168 R CB -0.993 28.938 30.300 -0.614 0.000 0.870 168 R HN 0.422 nan 8.270 nan 0.000 0.451 169 T N 0.046 114.247 114.554 -0.587 0.000 2.849 169 T HA -0.117 4.234 4.350 0.001 0.000 0.270 169 T C 0.488 174.995 174.700 -0.322 0.000 1.066 169 T CA 1.648 63.515 62.100 -0.390 0.000 1.130 169 T CB -0.183 68.504 68.868 -0.302 0.000 0.864 169 T HN 0.294 nan 8.240 nan 0.000 0.481 170 D N -0.089 120.102 120.400 -0.349 0.000 2.340 170 D HA 0.218 4.858 4.640 0.001 0.000 0.217 170 D C -0.192 176.091 176.300 -0.029 0.000 1.081 170 D CA 0.030 53.940 54.000 -0.150 0.000 0.842 170 D CB 0.246 40.998 40.800 -0.080 0.000 0.934 170 D HN 0.654 nan 8.370 nan 0.000 0.511 171 Y N -1.739 118.503 120.300 -0.096 0.000 2.689 171 Y HA 0.546 5.096 4.550 0.001 0.000 0.333 171 Y C -0.938 174.937 175.900 -0.042 0.000 1.190 171 Y CA -1.431 56.636 58.100 -0.055 0.000 1.063 171 Y CB 1.008 39.420 38.460 -0.080 0.000 1.294 171 Y HN -0.327 nan 8.280 nan 0.000 0.466 172 Q N 1.641 121.591 119.800 0.250 0.000 2.340 172 Q HA 0.555 4.895 4.340 0.001 0.000 0.268 172 Q C -1.715 174.409 176.000 0.207 0.000 1.031 172 Q CA -0.783 55.106 55.803 0.143 0.000 0.804 172 Q CB 1.908 30.702 28.738 0.094 0.000 1.286 172 Q HN 0.859 nan 8.270 nan 0.000 0.448 173 I N 3.872 124.531 120.570 0.149 0.000 2.337 173 I HA 0.165 4.336 4.170 0.001 0.000 0.291 173 I C -0.262 175.906 176.117 0.085 0.000 1.046 173 I CA -0.681 60.694 61.300 0.126 0.000 1.324 173 I CB 1.380 39.436 38.000 0.094 0.000 1.409 173 I HN 0.357 nan 8.210 nan 0.000 0.494 174 V N 6.786 126.753 119.914 0.089 0.000 2.408 174 V HA 0.132 4.252 4.120 0.001 0.000 0.267 174 V C 0.565 176.699 176.094 0.068 0.000 1.047 174 V CA -0.679 61.666 62.300 0.074 0.000 0.937 174 V CB 0.378 32.249 31.823 0.080 0.000 0.999 174 V HN 0.581 nan 8.190 nan 0.000 0.472 175 E N 3.148 123.380 120.200 0.054 0.000 2.408 175 E HA 0.077 4.427 4.350 0.001 0.000 0.259 175 E C 0.493 177.127 176.600 0.057 0.000 1.110 175 E CA 0.060 56.491 56.400 0.052 0.000 0.929 175 E CB 0.285 30.006 29.700 0.035 0.000 0.971 175 E HN 0.761 nan 8.360 nan 0.000 0.438 176 D N 0.339 120.777 120.400 0.063 0.000 2.870 176 D HA -0.150 4.490 4.640 0.001 0.000 0.228 176 D C 0.432 176.772 176.300 0.068 0.000 1.147 176 D CA 1.380 55.413 54.000 0.056 0.000 0.757 176 D CB -1.700 39.119 40.800 0.031 0.000 1.091 176 D HN 0.551 nan 8.370 nan 0.000 0.429 177 T N -4.302 110.319 114.554 0.110 0.000 3.085 177 T HA 0.144 4.494 4.350 0.001 0.000 0.264 177 T C 0.528 175.370 174.700 0.236 0.000 1.019 177 T CA -0.533 61.645 62.100 0.130 0.000 0.910 177 T CB 0.023 68.966 68.868 0.125 0.000 1.059 177 T HN 0.412 nan 8.240 nan 0.000 0.542 178 W N 2.454 123.725 121.300 -0.049 0.000 1.506 178 W HA 0.391 5.051 4.660 0.001 0.000 0.296 178 W C -1.745 174.724 176.519 -0.084 0.000 0.847 178 W CA -0.718 56.574 57.345 -0.087 0.000 2.203 178 W CB 0.598 30.008 29.460 -0.083 0.000 2.219 178 W HN 0.045 nan 8.180 nan 0.000 0.464 179 D N 3.264 123.534 120.400 -0.217 0.000 2.493 179 D HA 0.266 4.906 4.640 0.001 0.000 0.235 179 D C -0.324 175.743 176.300 -0.387 0.000 1.117 179 D CA 0.242 54.083 54.000 -0.264 0.000 0.930 179 D CB 0.409 41.131 40.800 -0.130 0.000 1.010 179 D HN 0.024 nan 8.370 nan 0.000 0.514 180 V N 0.971 120.518 119.914 -0.612 0.000 3.126 180 V HA 0.476 4.596 4.120 0.001 0.000 0.314 180 V C 1.572 177.393 176.094 -0.455 0.000 1.138 180 V CA -0.962 60.945 62.300 -0.655 0.000 1.034 180 V CB 1.488 32.583 31.823 -1.212 0.000 1.075 180 V HN 0.220 nan 8.190 nan 0.000 0.442 181 I N -0.725 119.630 120.570 -0.357 0.000 2.830 181 I HA 0.613 4.784 4.170 0.001 0.000 0.263 181 I C 0.853 176.834 176.117 -0.227 0.000 1.230 181 I CA 1.481 62.640 61.300 -0.235 0.000 1.480 181 I CB -0.811 37.070 38.000 -0.198 0.000 1.095 181 I HN 0.950 nan 8.210 nan 0.000 0.455 182 G N -0.371 108.247 108.800 -0.304 0.000 2.660 182 G HA2 0.538 4.498 3.960 0.001 0.000 0.290 182 G HA3 0.538 4.498 3.960 0.001 0.000 0.290 182 G C -0.331 174.427 174.900 -0.237 0.000 1.432 182 G CA -0.720 44.234 45.100 -0.243 0.000 0.807 182 G HN 0.185 nan 8.290 nan 0.000 0.485 183 L N -0.476 120.655 121.223 -0.153 0.000 3.839 183 L HA -0.258 4.082 4.340 0.001 0.000 0.416 183 L C 2.381 179.350 176.870 0.164 0.000 1.195 183 L CA 0.350 55.157 54.840 -0.054 0.000 0.946 183 L CB -0.716 41.238 42.059 -0.175 0.000 1.891 183 L HN 0.722 nan 8.230 nan 0.000 0.963 184 R N 0.200 120.720 120.500 0.034 0.000 2.081 184 R HA -0.127 4.214 4.340 0.001 0.000 0.235 184 R C 2.146 178.622 176.300 0.293 0.000 1.131 184 R CA 1.591 57.724 56.100 0.055 0.000 0.960 184 R CB -0.302 29.954 30.300 -0.074 0.000 0.856 184 R HN 0.593 nan 8.270 nan 0.000 0.436 185 G N 0.210 109.114 108.800 0.174 0.000 2.625 185 G HA2 -0.213 3.747 3.960 0.001 0.000 0.214 185 G HA3 -0.213 3.747 3.960 0.001 0.000 0.214 185 G C 1.375 176.390 174.900 0.192 0.000 1.132 185 G CA 1.068 46.265 45.100 0.161 0.000 0.782 185 G HN 0.455 nan 8.290 nan 0.000 0.538 186 T N -2.190 112.498 114.554 0.223 0.000 2.995 186 T HA 0.239 4.590 4.350 0.001 0.000 0.269 186 T C 1.901 176.607 174.700 0.010 0.000 1.091 186 T CA 0.911 63.102 62.100 0.151 0.000 1.128 186 T CB -0.323 68.624 68.868 0.130 0.000 0.891 186 T HN 1.229 nan 8.240 nan 0.000 0.492 187 G N 1.327 110.105 108.800 -0.038 0.000 2.371 187 G HA2 -0.235 3.725 3.960 0.001 0.000 0.299 187 G HA3 -0.235 3.725 3.960 0.001 0.000 0.299 187 G C 0.151 174.743 174.900 -0.513 0.000 1.014 187 G CA 0.246 45.261 45.100 -0.142 0.000 1.097 187 G HN 0.637 nan 8.290 nan 0.000 0.512 188 S N 0.319 115.128 115.700 -1.485 0.000 4.069 188 S HA 0.236 4.706 4.470 0.001 0.000 0.192 188 S C 1.045 175.182 174.600 -0.773 0.000 1.441 188 S CA -0.003 57.463 58.200 -1.222 0.000 0.994 188 S CB 0.283 62.441 63.200 -1.735 0.000 1.456 188 S HN 0.650 nan 8.310 nan 0.000 0.458 189 K N 1.346 121.571 120.400 -0.291 0.000 2.180 189 K HA 0.149 4.469 4.320 0.001 0.000 0.251 189 K C -0.221 176.395 176.600 0.026 0.000 1.014 189 K CA -0.512 55.760 56.287 -0.026 0.000 0.913 189 K CB 0.325 32.843 32.500 0.029 0.000 1.008 189 K HN 0.211 nan 8.250 nan 0.000 0.490 190 D N 1.085 121.540 120.400 0.092 0.000 2.372 190 D HA 0.171 4.811 4.640 0.001 0.000 0.243 190 D C -0.373 175.998 176.300 0.119 0.000 1.121 190 D CA 0.147 54.220 54.000 0.122 0.000 0.898 190 D CB 0.502 41.376 40.800 0.123 0.000 1.202 190 D HN 0.181 nan 8.370 nan 0.000 0.428 191 L N 1.834 123.152 121.223 0.159 0.000 2.362 191 L HA 0.550 4.890 4.340 0.001 0.000 0.271 191 L C -0.245 176.791 176.870 0.276 0.000 1.002 191 L CA -0.827 54.106 54.840 0.154 0.000 0.818 191 L CB 1.612 43.645 42.059 -0.044 0.000 1.298 191 L HN 0.164 nan 8.230 nan 0.000 0.420 192 I N 2.466 123.183 120.570 0.245 0.000 2.509 192 I HA 0.472 4.642 4.170 0.001 0.000 0.293 192 I C -0.805 175.480 176.117 0.279 0.000 1.020 192 I CA -0.818 60.636 61.300 0.255 0.000 1.088 192 I CB 2.572 40.663 38.000 0.152 0.000 1.267 192 I HN 0.194 nan 8.210 nan 0.000 0.430 193 V N 5.312 125.429 119.914 0.337 0.000 2.487 193 V HA 0.249 4.370 4.120 0.001 0.000 0.298 193 V C -0.082 176.121 176.094 0.182 0.000 1.028 193 V CA -0.444 62.018 62.300 0.270 0.000 0.860 193 V CB 1.647 33.670 31.823 0.334 0.000 0.991 193 V HN 0.681 nan 8.190 nan 0.000 0.427 194 D N 3.185 123.661 120.400 0.127 0.000 2.240 194 D HA 0.218 4.858 4.640 0.001 0.000 0.206 194 D C 1.134 177.485 176.300 0.086 0.000 0.963 194 D CA 1.586 55.639 54.000 0.088 0.000 0.863 194 D CB 0.885 41.724 40.800 0.064 0.000 0.973 194 D HN 0.831 nan 8.370 nan 0.000 0.501 195 G N 0.106 108.966 108.800 0.098 0.000 3.411 195 G HA2 0.419 4.380 3.960 0.001 0.000 0.241 195 G HA3 0.419 4.380 3.960 0.001 0.000 0.241 195 G C -0.983 173.983 174.900 0.110 0.000 3.906 195 G CA -0.116 45.045 45.100 0.102 0.000 0.435 195 G HN 0.262 nan 8.290 nan 0.000 0.284 196 A N 1.538 124.431 122.820 0.121 0.000 2.292 196 A HA 0.770 5.091 4.320 0.001 0.000 0.319 196 A C -0.455 177.218 177.584 0.149 0.000 1.206 196 A CA -0.728 51.379 52.037 0.116 0.000 0.835 196 A CB 0.903 19.952 19.000 0.082 0.000 1.164 196 A HN 1.402 nan 8.150 nan 0.000 0.505 197 F N 3.724 123.693 119.950 0.031 0.000 2.467 197 F HA 0.476 5.003 4.527 0.000 0.000 0.362 197 F C -0.380 175.435 175.800 0.024 0.000 1.090 197 F CA -0.087 57.933 58.000 0.033 0.000 1.202 197 F CB 0.833 39.843 39.000 0.017 0.000 1.113 197 F HN 0.251 nan 8.300 nan 0.000 0.541 198 V N 8.694 128.142 119.914 -0.776 0.000 2.376 198 V HA 0.328 4.449 4.120 0.001 0.000 0.287 198 V C -2.083 173.422 176.094 -0.981 0.000 1.015 198 V CA -1.887 60.006 62.300 -0.678 0.000 0.834 198 V CB 1.193 32.852 31.823 -0.272 0.000 1.001 198 V HN 0.658 nan 8.190 nan 0.000 0.428 199 P HA 0.066 nan 4.420 nan 0.000 0.268 199 P C 1.184 178.280 177.300 -0.341 0.000 1.208 199 P CA 0.312 63.066 63.100 -0.577 0.000 0.777 199 P CB 0.943 32.388 31.700 -0.426 0.000 0.875 200 G N 2.073 110.814 108.800 -0.099 0.000 2.469 200 G HA2 -0.301 3.659 3.960 0.001 0.000 0.219 200 G HA3 -0.301 3.659 3.960 0.001 0.000 0.219 200 G C 1.195 176.102 174.900 0.011 0.000 1.150 200 G CA 0.955 46.071 45.100 0.027 0.000 0.763 200 G HN 0.688 nan 8.290 nan 0.000 0.561 201 Y N -0.067 120.228 120.300 -0.009 0.000 2.574 201 Y HA 0.260 4.810 4.550 0.001 0.000 0.294 201 Y C 2.146 178.001 175.900 -0.075 0.000 1.142 201 Y CA 0.307 58.387 58.100 -0.033 0.000 1.314 201 Y CB -0.030 38.411 38.460 -0.033 0.000 0.991 201 Y HN 0.055 nan 8.280 nan 0.000 0.555 202 R N 1.218 121.416 120.500 -0.502 0.000 2.466 202 R HA 0.176 4.516 4.340 0.001 0.000 0.279 202 R C -0.029 176.128 176.300 -0.238 0.000 0.976 202 R CA 0.532 56.380 56.100 -0.420 0.000 1.081 202 R CB 0.160 30.144 30.300 -0.527 0.000 1.215 202 R HN 0.461 nan 8.270 nan 0.000 0.546 203 T N -2.450 112.027 114.554 -0.127 0.000 2.916 203 T HA 0.635 4.985 4.350 0.001 0.000 0.292 203 T C -0.432 174.267 174.700 -0.003 0.000 1.055 203 T CA -0.769 61.297 62.100 -0.056 0.000 1.009 203 T CB 1.879 70.711 68.868 -0.059 0.000 1.118 203 T HN -0.072 nan 8.240 nan 0.000 0.497 204 L N 1.999 123.235 121.223 0.023 0.000 2.370 204 L HA 0.535 4.875 4.340 0.001 0.000 0.266 204 L C -0.142 176.674 176.870 -0.090 0.000 1.002 204 L CA -1.314 53.524 54.840 -0.003 0.000 0.818 204 L CB 2.150 44.228 42.059 0.031 0.000 1.325 204 L HN 0.717 nan 8.230 nan 0.000 0.418 205 N N 1.277 119.921 118.700 -0.094 0.000 2.431 205 N HA 0.128 4.868 4.740 0.001 0.000 0.265 205 N C 0.599 175.951 175.510 -0.263 0.000 1.184 205 N CA 0.401 53.368 53.050 -0.137 0.000 0.943 205 N CB 1.880 40.322 38.487 -0.074 0.000 1.080 205 N HN 0.779 nan 8.380 nan 0.000 0.477 206 A N 4.445 127.044 122.820 -0.368 0.000 1.933 206 A HA -0.084 4.236 4.320 0.001 0.000 0.218 206 A C 2.067 179.423 177.584 -0.380 0.000 1.175 206 A CA 1.835 53.510 52.037 -0.603 0.000 0.628 206 A CB -0.780 17.930 19.000 -0.484 0.000 0.814 206 A HN 0.781 nan 8.150 nan 0.000 0.444 207 A N -0.226 122.466 122.820 -0.214 0.000 1.930 207 A HA -0.124 4.197 4.320 0.001 0.000 0.217 207 A C 2.088 179.598 177.584 -0.123 0.000 1.175 207 A CA 1.660 53.616 52.037 -0.135 0.000 0.627 207 A CB -0.359 18.593 19.000 -0.079 0.000 0.815 207 A HN 0.540 nan 8.150 nan 0.000 0.443 208 K N -0.311 120.014 120.400 -0.125 0.000 2.148 208 K HA 0.047 4.368 4.320 0.001 0.000 0.204 208 K C 0.730 177.264 176.600 -0.109 0.000 1.050 208 K CA 0.528 56.758 56.287 -0.095 0.000 0.942 208 K CB -0.324 32.135 32.500 -0.069 0.000 0.724 208 K HN 0.338 nan 8.250 nan 0.000 0.446 212 G N 0.887 109.662 108.800 -0.042 0.000 2.213 212 G HA2 -0.391 3.569 3.960 0.001 0.000 0.236 212 G HA3 -0.391 3.569 3.960 0.001 0.000 0.236 212 G C 1.277 176.110 174.900 -0.112 0.000 0.991 212 G CA 0.312 45.362 45.100 -0.083 0.000 0.629 212 G HN 0.374 nan 8.290 nan 0.000 0.517 213 R N 0.685 121.136 120.500 -0.082 0.000 2.096 213 R HA 0.154 4.494 4.340 0.001 0.000 0.235 213 R C 3.067 179.317 176.300 -0.084 0.000 1.127 213 R CA 1.790 57.846 56.100 -0.073 0.000 0.968 213 R CB -0.321 29.949 30.300 -0.051 0.000 0.861 213 R HN 0.578 nan 8.270 nan 0.000 0.440 214 A N 0.952 123.715 122.820 -0.094 0.000 1.930 214 A HA -0.204 4.116 4.320 0.001 0.000 0.217 214 A C 2.018 179.507 177.584 -0.159 0.000 1.175 214 A CA 1.158 53.164 52.037 -0.052 0.000 0.627 214 A CB -0.278 18.771 19.000 0.083 0.000 0.815 214 A HN 0.298 nan 8.150 nan 0.000 0.443 215 Q N -0.361 119.195 119.800 -0.407 0.000 2.079 215 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 215 Q C 2.055 177.926 176.000 -0.215 0.000 0.974 215 Q CA 1.668 57.169 55.803 -0.503 0.000 0.840 215 Q CB -0.129 28.239 28.738 -0.617 0.000 0.898 215 Q HN 0.644 nan 8.270 nan 0.000 0.430 216 K N 0.673 120.983 120.400 -0.150 0.000 2.057 216 K HA -0.180 4.141 4.320 0.001 0.000 0.207 216 K C 1.903 178.468 176.600 -0.058 0.000 1.049 216 K CA 1.431 57.666 56.287 -0.086 0.000 0.931 216 K CB -0.018 32.441 32.500 -0.069 0.000 0.714 216 K HN 0.232 nan 8.250 nan 0.000 0.440 217 E N 0.302 120.472 120.200 -0.051 0.000 2.153 217 E HA -0.183 4.167 4.350 0.001 0.000 0.194 217 E C 1.889 178.482 176.600 -0.012 0.000 0.988 217 E CA 1.096 57.482 56.400 -0.023 0.000 0.811 217 E CB -0.055 29.639 29.700 -0.010 0.000 0.746 217 E HN 0.345 nan 8.360 nan 0.000 0.466 218 A N 0.612 123.423 122.820 -0.016 0.000 2.021 218 A HA 0.173 4.494 4.320 0.001 0.000 0.216 218 A C 1.835 179.415 177.584 -0.006 0.000 1.163 218 A CA 0.722 52.762 52.037 0.005 0.000 0.676 218 A CB -0.482 18.545 19.000 0.045 0.000 0.818 218 A HN 0.295 nan 8.150 nan 0.000 0.453 219 G N 0.428 109.213 108.800 -0.024 0.000 2.395 219 G HA2 -0.295 3.666 3.960 0.001 0.000 0.300 219 G HA3 -0.295 3.666 3.960 0.001 0.000 0.300 219 G C 0.164 175.066 174.900 0.004 0.000 0.998 219 G CA 0.517 45.607 45.100 -0.016 0.000 1.046 219 G HN 0.693 nan 8.290 nan 0.000 0.513 220 R N 0.006 120.515 120.500 0.016 0.000 2.594 220 R HA 0.256 4.597 4.340 0.001 0.000 0.272 220 R C -0.831 175.510 176.300 0.069 0.000 1.074 220 R CA -0.957 55.178 56.100 0.059 0.000 1.105 220 R CB 0.888 31.252 30.300 0.106 0.000 1.008 220 R HN 0.195 nan 8.270 nan 0.000 0.472 221 P HA -0.017 nan 4.420 nan 0.000 0.227 221 P C -0.661 176.682 177.300 0.071 0.000 1.161 221 P CA 0.702 63.837 63.100 0.060 0.000 0.788 221 P CB 0.372 32.104 31.700 0.053 0.000 0.822 222 E N 1.411 121.692 120.200 0.136 0.000 2.324 222 E HA 0.092 4.442 4.350 0.001 0.000 0.271 222 E C -1.753 174.868 176.600 0.035 0.000 1.028 222 E CA -1.595 54.868 56.400 0.105 0.000 0.890 222 E CB 0.024 29.821 29.700 0.161 0.000 1.004 222 E HN 0.140 nan 8.360 nan 0.000 0.431 223 P HA -0.188 nan 4.420 nan 0.000 0.218 223 P C 1.198 178.448 177.300 -0.084 0.000 1.148 223 P CA 0.484 63.474 63.100 -0.183 0.000 0.822 223 P CB 0.189 31.567 31.700 -0.536 0.000 0.784 224 L N -1.022 120.204 121.223 0.006 0.000 2.013 224 L HA -0.173 4.168 4.340 0.001 0.000 0.212 224 L C 1.793 178.771 176.870 0.179 0.000 1.073 224 L CA 2.093 56.956 54.840 0.037 0.000 0.753 224 L CB -1.456 40.449 42.059 -0.256 0.000 0.890 224 L HN -0.136 nan 8.230 nan 0.000 0.432 225 F N -0.097 120.001 119.950 0.247 0.000 2.802 225 F HA 0.072 4.600 4.527 0.000 0.000 0.300 225 F C 1.380 177.178 175.800 -0.004 0.000 1.168 225 F CA -0.239 57.803 58.000 0.069 0.000 1.433 225 F CB -0.936 38.050 39.000 -0.022 0.000 1.115 225 F HN 0.207 nan 8.300 nan 0.000 0.582 229 Y N 1.775 122.235 120.300 0.266 0.000 2.165 229 Y HA -0.243 4.308 4.550 0.000 0.000 0.286 229 Y C 2.257 178.232 175.900 0.126 0.000 1.155 229 Y CA 2.567 60.829 58.100 0.270 0.000 1.164 229 Y CB 0.039 38.676 38.460 0.294 0.000 0.978 229 Y HN 0.402 nan 8.280 nan 0.000 0.513 230 S N -1.035 114.803 115.700 0.230 0.000 2.474 230 S HA -0.143 4.327 4.470 0.001 0.000 0.235 230 S C 1.344 175.954 174.600 0.016 0.000 0.997 230 S CA 0.409 58.686 58.200 0.128 0.000 0.949 230 S CB -1.420 61.871 63.200 0.152 0.000 0.766 230 S HN 0.468 nan 8.310 nan 0.000 0.517 234 P HA 0.010 nan 4.420 nan 0.000 0.230 234 P C 1.801 178.835 177.300 -0.444 0.000 1.158 234 P CA 1.187 63.855 63.100 -0.719 0.000 0.769 234 P CB 0.003 31.432 31.700 -0.453 0.000 0.807 235 L N -0.004 121.026 121.223 -0.322 0.000 2.027 235 L HA 0.027 4.367 4.340 0.001 0.000 0.206 235 L C 2.270 179.039 176.870 -0.167 0.000 1.074 235 L CA 2.296 57.023 54.840 -0.189 0.000 0.745 235 L CB -1.532 40.455 42.059 -0.119 0.000 0.898 235 L HN -0.026 nan 8.230 nan 0.000 0.433 236 G N -0.344 108.398 108.800 -0.097 0.000 2.422 236 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 236 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 236 G C 1.626 176.288 174.900 -0.397 0.000 1.146 236 G CA 1.208 46.197 45.100 -0.186 0.000 0.769 236 G HN 0.468 nan 8.290 nan 0.000 0.547 237 I N 0.615 120.873 120.570 -0.520 0.000 2.193 237 I HA -0.126 4.044 4.170 0.001 0.000 0.240 237 I C 2.978 178.934 176.117 -0.268 0.000 1.084 237 I CA 1.464 62.354 61.300 -0.684 0.000 1.365 237 I CB -0.347 37.083 38.000 -0.951 0.000 1.064 237 I HN 0.082 nan 8.210 nan 0.000 0.410 238 T N 0.727 115.195 114.554 -0.142 0.000 2.821 238 T HA -0.092 4.259 4.350 0.001 0.000 0.267 238 T C 2.044 176.701 174.700 -0.071 0.000 1.046 238 T CA 1.211 63.321 62.100 0.018 0.000 1.139 238 T CB -0.310 68.584 68.868 0.043 0.000 0.871 238 T HN 0.437 nan 8.240 nan 0.000 0.454 239 A N 1.707 124.441 122.820 -0.143 0.000 1.908 239 A HA 0.041 4.362 4.320 0.001 0.000 0.218 239 A C 2.662 180.172 177.584 -0.123 0.000 1.181 239 A CA 1.991 53.933 52.037 -0.159 0.000 0.627 239 A CB -1.196 17.653 19.000 -0.252 0.000 0.818 239 A HN 0.515 nan 8.150 nan 0.000 0.445 240 A N -0.631 122.114 122.820 -0.126 0.000 1.883 240 A HA -0.033 4.287 4.320 0.001 0.000 0.217 240 A C 2.249 179.889 177.584 0.092 0.000 1.186 240 A CA 1.895 53.927 52.037 -0.008 0.000 0.624 240 A CB -1.057 17.955 19.000 0.020 0.000 0.822 240 A HN 0.440 nan 8.150 nan 0.000 0.444 241 V N 0.280 120.258 119.914 0.107 0.000 2.287 241 V HA -0.304 3.817 4.120 0.001 0.000 0.248 241 V C 2.439 178.525 176.094 -0.014 0.000 1.053 241 V CA 2.166 64.499 62.300 0.056 0.000 1.027 241 V CB -0.741 31.067 31.823 -0.025 0.000 0.646 241 V HN 0.580 nan 8.190 nan 0.000 0.447 242 I N 0.679 121.228 120.570 -0.036 0.000 2.163 242 I HA -0.186 3.984 4.170 0.001 0.000 0.243 242 I C 2.604 178.706 176.117 -0.026 0.000 1.085 242 I CA 1.863 63.136 61.300 -0.044 0.000 1.347 242 I CB -0.968 36.998 38.000 -0.057 0.000 1.044 242 I HN 0.412 nan 8.210 nan 0.000 0.408 243 G N 0.855 109.644 108.800 -0.018 0.000 2.432 243 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 243 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 243 G C 1.704 176.632 174.900 0.048 0.000 1.135 243 G CA 0.485 45.584 45.100 -0.003 0.000 0.767 243 G HN 0.312 nan 8.290 nan 0.000 0.550 244 I N 1.584 122.216 120.570 0.103 0.000 2.208 244 I HA -0.200 3.970 4.170 0.001 0.000 0.245 244 I C 3.221 179.416 176.117 0.130 0.000 1.097 244 I CA 1.811 63.242 61.300 0.217 0.000 1.363 244 I CB -0.381 37.733 38.000 0.190 0.000 1.051 244 I HN 0.327 nan 8.210 nan 0.000 0.413 245 T N -2.269 112.308 114.554 0.037 0.000 2.915 245 T HA -0.120 4.230 4.350 0.001 0.000 0.269 245 T C 1.615 176.299 174.700 -0.027 0.000 1.071 245 T CA 1.065 63.169 62.100 0.006 0.000 1.132 245 T CB -0.338 68.516 68.868 -0.024 0.000 0.878 245 T HN 0.392 nan 8.240 nan 0.000 0.479 246 E N 1.123 121.296 120.200 -0.045 0.000 2.072 246 E HA 0.040 4.390 4.350 0.001 0.000 0.191 246 E C 2.558 179.064 176.600 -0.157 0.000 0.985 246 E CA 0.775 57.131 56.400 -0.073 0.000 0.801 246 E CB -0.615 29.050 29.700 -0.058 0.000 0.750 246 E HN 0.675 nan 8.360 nan 0.000 0.452 247 G N 1.380 110.023 108.800 -0.262 0.000 2.476 247 G HA2 -0.328 3.632 3.960 0.001 0.000 0.218 247 G HA3 -0.328 3.632 3.960 0.001 0.000 0.218 247 G C 1.688 176.139 174.900 -0.749 0.000 1.164 247 G CA 1.081 45.760 45.100 -0.702 0.000 0.768 247 G HN 0.362 nan 8.290 nan 0.000 0.560 248 A N 0.434 123.020 122.820 -0.391 0.000 1.877 248 A HA 0.030 4.350 4.320 0.001 0.000 0.216 248 A C 2.393 179.967 177.584 -0.018 0.000 1.186 248 A CA 1.815 53.801 52.037 -0.085 0.000 0.620 248 A CB -0.540 18.525 19.000 0.109 0.000 0.822 248 A HN 0.516 nan 8.150 nan 0.000 0.443 249 L N -0.147 121.063 121.223 -0.022 0.000 2.012 249 L HA -0.114 4.227 4.340 0.001 0.000 0.210 249 L C 2.677 179.562 176.870 0.025 0.000 1.073 249 L CA 2.418 57.280 54.840 0.037 0.000 0.748 249 L CB -0.839 41.228 42.059 0.013 0.000 0.891 249 L HN 0.354 nan 8.230 nan 0.000 0.431 250 A N -1.152 121.628 122.820 -0.066 0.000 1.883 250 A HA -0.266 4.054 4.320 0.001 0.000 0.217 250 A C 2.408 179.963 177.584 -0.049 0.000 1.186 250 A CA 1.989 53.982 52.037 -0.073 0.000 0.624 250 A CB -1.579 17.346 19.000 -0.125 0.000 0.822 250 A HN 0.665 nan 8.150 nan 0.000 0.444 251 C N -1.792 117.463 119.300 -0.075 0.000 2.413 251 C HA -0.125 4.336 4.460 0.001 0.000 0.276 251 C C 2.652 177.693 174.990 0.084 0.000 1.236 251 C CA 1.387 60.409 59.018 0.007 0.000 1.735 251 C CB -1.550 26.209 27.740 0.033 0.000 2.031 251 C HN 0.823 nan 8.230 nan 0.000 0.474 252 H N 0.574 119.646 119.070 0.005 0.000 2.321 252 H HA -0.071 4.485 4.556 0.001 0.000 0.300 252 H C 1.924 177.252 175.328 -0.000 0.000 1.087 252 H CA 1.902 57.962 56.048 0.019 0.000 1.319 252 H CB -0.393 29.387 29.762 0.031 0.000 1.379 252 H HN 0.449 nan 8.280 nan 0.000 0.501 253 I N 0.059 120.602 120.570 -0.045 0.000 2.179 253 I HA -0.290 3.881 4.170 0.001 0.000 0.242 253 I C 2.714 178.772 176.117 -0.097 0.000 1.088 253 I CA 1.171 62.406 61.300 -0.109 0.000 1.357 253 I CB -0.513 37.462 38.000 -0.043 0.000 1.051 253 I HN 0.418 nan 8.210 nan 0.000 0.409 254 A N 0.151 122.939 122.820 -0.052 0.000 1.940 254 A HA -0.170 4.150 4.320 0.001 0.000 0.219 254 A C 2.396 179.954 177.584 -0.042 0.000 1.176 254 A CA 1.977 53.992 52.037 -0.037 0.000 0.631 254 A CB -0.902 18.090 19.000 -0.014 0.000 0.814 254 A HN 0.282 nan 8.150 nan 0.000 0.446 255 V N -0.430 119.455 119.914 -0.048 0.000 2.346 255 V HA -0.180 3.940 4.120 0.001 0.000 0.244 255 V C 2.606 178.643 176.094 -0.094 0.000 1.037 255 V CA 1.777 64.048 62.300 -0.049 0.000 1.029 255 V CB -0.696 31.120 31.823 -0.010 0.000 0.663 255 V HN 0.492 nan 8.190 nan 0.000 0.454 256 Q N 0.937 120.629 119.800 -0.181 0.000 2.226 256 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 256 Q C 2.225 178.154 176.000 -0.118 0.000 0.975 256 Q CA 1.686 57.371 55.803 -0.197 0.000 0.866 256 Q CB -0.568 27.967 28.738 -0.339 0.000 0.915 256 Q HN 0.845 nan 8.270 nan 0.000 0.440 257 K N 0.030 120.371 120.400 -0.097 0.000 2.097 257 K HA -0.129 4.191 4.320 0.001 0.000 0.206 257 K C 0.683 177.253 176.600 -0.051 0.000 1.049 257 K CA 1.593 57.840 56.287 -0.066 0.000 0.933 257 K CB 0.023 32.491 32.500 -0.054 0.000 0.717 257 K HN 0.008 nan 8.250 nan 0.000 0.442 258 D N 0.527 120.899 120.400 -0.047 0.000 2.379 258 D HA 0.002 4.643 4.640 0.001 0.000 0.208 258 D C 0.157 176.436 176.300 -0.036 0.000 1.065 258 D CA 0.019 53.998 54.000 -0.036 0.000 0.848 258 D CB 0.213 40.997 40.800 -0.028 0.000 0.949 258 D HN 0.179 nan 8.370 nan 0.000 0.509 259 R N 1.354 121.827 120.500 -0.045 0.000 2.442 259 R HA 0.230 4.571 4.340 0.001 0.000 0.291 259 R C -0.858 175.423 176.300 -0.033 0.000 1.069 259 R CA 0.068 56.144 56.100 -0.041 0.000 1.022 259 R CB 0.625 30.895 30.300 -0.051 0.000 0.976 259 R HN -0.263 nan 8.270 nan 0.000 0.443 260 V N 4.682 124.580 119.914 -0.026 0.000 2.409 260 V HA 0.446 4.566 4.120 0.001 0.000 0.291 260 V C 0.263 176.346 176.094 -0.018 0.000 1.020 260 V CA -0.718 61.570 62.300 -0.020 0.000 0.848 260 V CB 1.264 33.076 31.823 -0.018 0.000 0.990 260 V HN 0.999 nan 8.190 nan 0.000 0.430 261 A N 3.695 126.506 122.820 -0.014 0.000 2.272 261 A HA 0.567 4.888 4.320 0.001 0.000 0.275 261 A C 1.274 178.850 177.584 -0.013 0.000 1.096 261 A CA -0.328 51.701 52.037 -0.013 0.000 0.822 261 A CB 0.145 19.141 19.000 -0.006 0.000 1.088 261 A HN 0.840 nan 8.150 nan 0.000 0.495 262 I N 0.249 120.810 120.570 -0.016 0.000 2.229 262 I HA -0.307 3.864 4.170 0.001 0.000 0.250 262 I C 2.507 178.617 176.117 -0.012 0.000 1.096 262 I CA 2.765 64.056 61.300 -0.016 0.000 1.358 262 I CB 0.002 37.990 38.000 -0.019 0.000 1.047 262 I HN 0.827 nan 8.210 nan 0.000 0.422 263 T N -3.230 111.319 114.554 -0.008 0.000 3.067 263 T HA 0.339 4.689 4.350 0.001 0.000 0.261 263 T C 1.548 176.247 174.700 -0.002 0.000 1.110 263 T CA 0.551 62.648 62.100 -0.005 0.000 1.113 263 T CB 0.316 69.183 68.868 -0.001 0.000 0.917 263 T HN 0.569 nan 8.240 nan 0.000 0.499 264 G N 0.551 109.349 108.800 -0.003 0.000 2.336 264 G HA2 -0.189 3.771 3.960 0.001 0.000 0.194 264 G HA3 -0.189 3.771 3.960 0.001 0.000 0.194 264 G C -0.001 174.897 174.900 -0.002 0.000 0.999 264 G CA -0.100 44.998 45.100 -0.003 0.000 0.669 264 G HN 0.765 nan 8.290 nan 0.000 0.482 265 Q N 2.224 122.025 119.800 0.003 0.000 2.271 265 Q HA 0.497 4.837 4.340 0.001 0.000 0.273 265 Q C 0.352 176.351 176.000 -0.002 0.000 1.051 265 Q CA 0.292 56.099 55.803 0.006 0.000 0.901 265 Q CB 0.248 29.000 28.738 0.023 0.000 1.174 265 Q HN 0.431 nan 8.270 nan 0.000 0.385 266 K N 5.344 125.739 120.400 -0.008 0.000 2.416 266 K HA 0.044 4.365 4.320 0.001 0.000 0.283 266 K C 0.761 177.350 176.600 -0.018 0.000 1.037 266 K CA -0.445 55.832 56.287 -0.016 0.000 0.995 266 K CB 0.571 33.059 32.500 -0.020 0.000 0.938 266 K HN 0.670 nan 8.250 nan 0.000 0.475 267 I N 3.734 124.290 120.570 -0.025 0.000 2.264 267 I HA -0.293 3.878 4.170 0.001 0.000 0.248 267 I C 2.124 178.217 176.117 -0.040 0.000 1.111 267 I CA 1.732 63.015 61.300 -0.029 0.000 1.382 267 I CB -0.838 37.135 38.000 -0.046 0.000 1.060 267 I HN 0.690 nan 8.210 nan 0.000 0.418 268 K N 1.169 121.543 120.400 -0.045 0.000 2.442 268 K HA -0.147 4.173 4.320 0.001 0.000 0.199 268 K C 1.033 177.606 176.600 -0.044 0.000 1.044 268 K CA 1.353 57.612 56.287 -0.046 0.000 0.941 268 K CB -0.212 32.263 32.500 -0.043 0.000 0.759 268 K HN 0.405 nan 8.250 nan 0.000 0.472 269 E N 0.850 121.026 120.200 -0.041 0.000 2.538 269 E HA 0.036 4.386 4.350 0.001 0.000 0.207 269 E C -0.675 175.886 176.600 -0.064 0.000 1.002 269 E CA -0.277 56.094 56.400 -0.048 0.000 0.952 269 E CB 0.480 30.158 29.700 -0.037 0.000 1.031 269 E HN 0.233 nan 8.360 nan 0.000 0.476 270 D N 1.819 122.185 120.400 -0.057 0.000 2.347 270 D HA 0.047 4.687 4.640 0.001 0.000 0.235 270 D C -1.503 174.708 176.300 -0.149 0.000 1.149 270 D CA -2.208 51.752 54.000 -0.066 0.000 0.850 270 D CB 1.455 42.266 40.800 0.018 0.000 1.061 270 D HN -0.047 nan 8.370 nan 0.000 0.487 271 P HA -0.128 nan 4.420 nan 0.000 0.222 271 P C 0.912 178.031 177.300 -0.301 0.000 1.153 271 P CA 0.786 63.670 63.100 -0.359 0.000 0.798 271 P CB 0.183 31.588 31.700 -0.492 0.000 0.796 272 Y N 0.115 120.415 120.300 -0.000 0.000 2.163 272 Y HA -0.106 4.445 4.550 0.001 0.000 0.288 272 Y C 2.695 178.600 175.900 0.010 0.000 1.136 272 Y CA 0.731 58.833 58.100 0.003 0.000 1.147 272 Y CB -1.865 36.595 38.460 0.000 0.000 0.987 272 Y HN -0.280 nan 8.280 nan 0.000 0.509 273 V N 0.246 120.250 119.914 0.151 0.000 2.379 273 V HA -0.230 3.890 4.120 0.001 0.000 0.245 273 V C 2.304 178.438 176.094 0.066 0.000 1.044 273 V CA 1.436 63.798 62.300 0.105 0.000 1.036 273 V CB -0.711 31.163 31.823 0.085 0.000 0.664 273 V HN 0.396 nan 8.190 nan 0.000 0.453 274 L N 0.704 121.937 121.223 0.017 0.000 2.093 274 L HA -0.123 4.217 4.340 0.001 0.000 0.208 274 L C 2.724 179.599 176.870 0.009 0.000 1.085 274 L CA 1.838 56.677 54.840 -0.001 0.000 0.755 274 L CB -0.715 41.323 42.059 -0.035 0.000 0.904 274 L HN 0.566 nan 8.230 nan 0.000 0.435 275 S N 0.016 115.718 115.700 0.004 0.000 2.402 275 S HA -0.094 4.376 4.470 0.001 0.000 0.229 275 S C 2.137 176.759 174.600 0.036 0.000 1.021 275 S CA 0.728 58.936 58.200 0.013 0.000 0.974 275 S CB -0.292 62.911 63.200 0.006 0.000 0.800 275 S HN 0.335 nan 8.310 nan 0.000 0.484 276 A N 1.971 124.825 122.820 0.057 0.000 1.930 276 A HA 0.155 4.475 4.320 0.001 0.000 0.217 276 A C 2.164 179.789 177.584 0.068 0.000 1.175 276 A CA 1.192 53.267 52.037 0.064 0.000 0.627 276 A CB -0.787 18.259 19.000 0.076 0.000 0.815 276 A HN 0.565 nan 8.150 nan 0.000 0.443 277 I N -0.202 120.418 120.570 0.084 0.000 2.208 277 I HA -0.228 3.942 4.170 0.001 0.000 0.245 277 I C 2.717 178.868 176.117 0.058 0.000 1.097 277 I CA 1.185 62.543 61.300 0.097 0.000 1.363 277 I CB -0.661 37.403 38.000 0.107 0.000 1.051 277 I HN 0.392 nan 8.210 nan 0.000 0.413 278 G N 0.405 109.227 108.800 0.037 0.000 2.446 278 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 278 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 278 G C 1.504 176.418 174.900 0.024 0.000 1.168 278 G CA 0.754 45.867 45.100 0.023 0.000 0.771 278 G HN 0.428 nan 8.290 nan 0.000 0.551 279 E N 0.405 120.623 120.200 0.029 0.000 2.058 279 E HA -0.099 4.251 4.350 0.001 0.000 0.194 279 E C 2.929 179.547 176.600 0.029 0.000 0.997 279 E CA 1.297 57.714 56.400 0.028 0.000 0.801 279 E CB -0.137 29.583 29.700 0.034 0.000 0.746 279 E HN 0.370 nan 8.360 nan 0.000 0.450 280 S N 0.578 116.300 115.700 0.036 0.000 2.368 280 S HA -0.133 4.337 4.470 0.001 0.000 0.224 280 S C 2.127 176.743 174.600 0.027 0.000 1.029 280 S CA 0.886 59.106 58.200 0.035 0.000 0.988 280 S CB -0.189 63.035 63.200 0.040 0.000 0.838 280 S HN 0.387 nan 8.310 nan 0.000 0.462 281 A N 1.567 124.403 122.820 0.027 0.000 1.940 281 A HA 0.034 4.355 4.320 0.001 0.000 0.219 281 A C 2.319 179.908 177.584 0.008 0.000 1.176 281 A CA 1.769 53.815 52.037 0.016 0.000 0.631 281 A CB -1.000 18.009 19.000 0.016 0.000 0.814 281 A HN 0.517 nan 8.150 nan 0.000 0.446 282 A N -0.404 122.422 122.820 0.010 0.000 1.898 282 A HA -0.122 4.198 4.320 0.001 0.000 0.216 282 A C 1.950 179.537 177.584 0.005 0.000 1.181 282 A CA 1.612 53.653 52.037 0.005 0.000 0.620 282 A CB -0.385 18.619 19.000 0.007 0.000 0.819 282 A HN 0.466 nan 8.150 nan 0.000 0.442 283 E N 0.139 120.346 120.200 0.010 0.000 2.051 283 E HA -0.152 4.198 4.350 0.001 0.000 0.192 283 E C 2.003 178.605 176.600 0.003 0.000 0.991 283 E CA 1.170 57.577 56.400 0.011 0.000 0.799 283 E CB -0.491 29.222 29.700 0.021 0.000 0.748 283 E HN 0.727 nan 8.360 nan 0.000 0.449 284 I N 2.043 122.613 120.570 0.001 0.000 2.226 284 I HA -0.263 3.907 4.170 0.001 0.000 0.245 284 I C 2.528 178.635 176.117 -0.017 0.000 1.100 284 I CA 0.986 62.280 61.300 -0.010 0.000 1.374 284 I CB -0.396 37.598 38.000 -0.010 0.000 1.057 284 I HN 0.131 nan 8.210 nan 0.000 0.413 285 N N 1.659 120.351 118.700 -0.014 0.000 2.120 285 N HA -0.195 4.545 4.740 0.001 0.000 0.188 285 N C 1.956 177.454 175.510 -0.020 0.000 1.024 285 N CA 1.679 54.717 53.050 -0.019 0.000 0.852 285 N CB 0.045 38.522 38.487 -0.016 0.000 1.003 285 N HN 0.332 nan 8.380 nan 0.000 0.424 286 A N 0.359 123.170 122.820 -0.014 0.000 1.978 286 A HA -0.109 4.211 4.320 0.001 0.000 0.220 286 A C 2.487 180.060 177.584 -0.019 0.000 1.170 286 A CA 1.871 53.900 52.037 -0.014 0.000 0.636 286 A CB -0.630 18.366 19.000 -0.007 0.000 0.810 286 A HN 0.449 nan 8.150 nan 0.000 0.448 287 S N -1.021 114.667 115.700 -0.019 0.000 2.357 287 S HA -0.116 4.354 4.470 0.001 0.000 0.221 287 S C 2.079 176.656 174.600 -0.038 0.000 1.031 287 S CA 1.074 59.259 58.200 -0.025 0.000 0.982 287 S CB -0.345 62.841 63.200 -0.024 0.000 0.853 287 S HN 0.722 nan 8.310 nan 0.000 0.458 288 R N 1.477 121.953 120.500 -0.041 0.000 2.094 288 R HA -0.146 4.194 4.340 0.001 0.000 0.239 288 R C 2.342 178.612 176.300 -0.051 0.000 1.137 288 R CA 2.168 58.238 56.100 -0.050 0.000 0.943 288 R CB -0.701 29.571 30.300 -0.047 0.000 0.850 288 R HN 0.425 nan 8.270 nan 0.000 0.433 289 V N -1.607 118.281 119.914 -0.043 0.000 2.358 289 V HA -0.102 4.018 4.120 0.001 0.000 0.246 289 V C 2.087 178.152 176.094 -0.049 0.000 1.047 289 V CA 2.007 64.281 62.300 -0.043 0.000 1.035 289 V CB -0.590 31.213 31.823 -0.034 0.000 0.658 289 V HN 0.269 nan 8.190 nan 0.000 0.452 290 S N 0.927 116.599 115.700 -0.047 0.000 2.356 290 S HA -0.133 4.337 4.470 0.001 0.000 0.223 290 S C 1.831 176.384 174.600 -0.078 0.000 1.032 290 S CA 2.058 60.225 58.200 -0.055 0.000 1.005 290 S CB -0.618 62.557 63.200 -0.043 0.000 0.867 290 S HN 0.607 nan 8.310 nan 0.000 0.449 291 L N 1.908 123.085 121.223 -0.077 0.000 2.012 291 L HA -0.020 4.320 4.340 0.001 0.000 0.210 291 L C 1.922 178.723 176.870 -0.116 0.000 1.073 291 L CA 1.690 56.471 54.840 -0.098 0.000 0.748 291 L CB -0.512 41.495 42.059 -0.086 0.000 0.891 291 L HN 0.313 nan 8.230 nan 0.000 0.431 292 I N -0.804 119.712 120.570 -0.090 0.000 2.315 292 I HA -0.189 3.982 4.170 0.001 0.000 0.248 292 I C 2.485 178.558 176.117 -0.074 0.000 1.117 292 I CA 0.996 62.252 61.300 -0.074 0.000 1.404 292 I CB -0.579 37.388 38.000 -0.055 0.000 1.071 292 I HN 0.400 nan 8.210 nan 0.000 0.419 293 E N 1.280 121.433 120.200 -0.079 0.000 2.085 293 E HA -0.204 4.146 4.350 0.001 0.000 0.194 293 E C 2.042 178.566 176.600 -0.126 0.000 0.994 293 E CA 1.979 58.335 56.400 -0.073 0.000 0.801 293 E CB -0.111 29.553 29.700 -0.060 0.000 0.743 293 E HN 0.390 nan 8.360 nan 0.000 0.453 294 T N 1.061 115.482 114.554 -0.222 0.000 2.665 294 T HA -0.178 4.172 4.350 0.001 0.000 0.268 294 T C 1.898 176.272 174.700 -0.543 0.000 1.035 294 T CA 2.095 63.916 62.100 -0.465 0.000 1.151 294 T CB -0.414 68.119 68.868 -0.559 0.000 0.862 294 T HN 0.356 nan 8.240 nan 0.000 0.438 295 A N 1.737 124.372 122.820 -0.308 0.000 1.898 295 A HA -0.138 4.182 4.320 0.001 0.000 0.216 295 A C 2.144 179.744 177.584 0.025 0.000 1.181 295 A CA 1.689 53.635 52.037 -0.152 0.000 0.620 295 A CB -0.691 18.243 19.000 -0.110 0.000 0.819 295 A HN 0.343 nan 8.150 nan 0.000 0.442 296 D N -0.657 119.786 120.400 0.071 0.000 2.116 296 D HA -0.194 4.447 4.640 0.001 0.000 0.193 296 D C 2.100 178.531 176.300 0.218 0.000 0.998 296 D CA 1.681 55.801 54.000 0.200 0.000 0.836 296 D CB -0.284 40.576 40.800 0.099 0.000 0.951 296 D HN 0.551 nan 8.370 nan 0.000 0.449 297 R N -0.648 119.932 120.500 0.134 0.000 2.073 297 R HA -0.100 4.240 4.340 0.001 0.000 0.229 297 R C 2.285 178.780 176.300 0.325 0.000 1.120 297 R CA 0.801 57.011 56.100 0.183 0.000 0.967 297 R CB -0.254 30.122 30.300 0.125 0.000 0.862 297 R HN 0.029 nan 8.270 nan 0.000 0.436 298 F N 0.060 120.049 119.950 0.065 0.000 2.102 298 F HA -0.181 4.347 4.527 0.000 0.000 0.298 298 F C 2.162 177.998 175.800 0.061 0.000 1.105 298 F CA 0.812 58.838 58.000 0.043 0.000 1.239 298 F CB -1.303 37.710 39.000 0.021 0.000 0.991 298 F HN 0.079 nan 8.300 nan 0.000 0.474 299 Y N 1.156 121.560 120.300 0.175 0.000 2.165 299 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 299 Y C 2.271 178.231 175.900 0.099 0.000 1.155 299 Y CA 1.926 60.069 58.100 0.071 0.000 1.164 299 Y CB -0.425 38.006 38.460 -0.048 0.000 0.978 299 Y HN -0.030 nan 8.280 nan 0.000 0.513 300 D N 0.085 120.658 120.400 0.288 0.000 2.104 300 D HA -0.180 4.460 4.640 0.001 0.000 0.194 300 D C 2.036 178.370 176.300 0.057 0.000 0.994 300 D CA 1.656 55.762 54.000 0.176 0.000 0.830 300 D CB -0.215 40.691 40.800 0.176 0.000 0.959 300 D HN 0.386 nan 8.370 nan 0.000 0.452 301 K N 0.295 120.732 120.400 0.062 0.000 2.032 301 K HA -0.097 4.223 4.320 0.001 0.000 0.209 301 K C 2.215 178.782 176.600 -0.055 0.000 1.048 301 K CA 0.777 57.067 56.287 0.005 0.000 0.927 301 K CB -0.174 32.328 32.500 0.003 0.000 0.712 301 K HN 0.004 nan 8.250 nan 0.000 0.441 302 V N 1.735 121.591 119.914 -0.097 0.000 2.343 302 V HA -0.247 3.873 4.120 0.001 0.000 0.247 302 V C 2.016 177.992 176.094 -0.197 0.000 1.051 302 V CA 1.973 64.181 62.300 -0.154 0.000 1.036 302 V CB -0.465 31.250 31.823 -0.180 0.000 0.654 302 V HN 0.337 nan 8.190 nan 0.000 0.451 303 D N 0.513 120.740 120.400 -0.288 0.000 2.149 303 D HA -0.139 4.501 4.640 0.001 0.000 0.198 303 D C 1.944 178.191 176.300 -0.089 0.000 0.990 303 D CA 1.550 55.417 54.000 -0.222 0.000 0.839 303 D CB -0.076 40.607 40.800 -0.195 0.000 0.948 303 D HN 0.426 nan 8.370 nan 0.000 0.460 304 A N -0.878 121.907 122.820 -0.058 0.000 2.238 304 A HA 0.401 4.721 4.320 0.001 0.000 0.208 304 A C 1.720 179.286 177.584 -0.031 0.000 1.177 304 A CA 1.033 53.054 52.037 -0.026 0.000 0.804 304 A CB -0.464 18.533 19.000 -0.006 0.000 0.823 304 A HN 0.355 nan 8.150 nan 0.000 0.482 305 G N -0.460 108.310 108.800 -0.049 0.000 2.179 305 G HA2 -0.305 3.655 3.960 0.001 0.000 0.257 305 G HA3 -0.305 3.655 3.960 0.001 0.000 0.257 305 G C 0.193 175.069 174.900 -0.039 0.000 1.010 305 G CA 0.812 45.885 45.100 -0.044 0.000 0.736 305 G HN 0.682 nan 8.290 nan 0.000 0.513 306 K N 0.221 120.597 120.400 -0.040 0.000 2.143 306 K HA 0.453 4.774 4.320 0.001 0.000 0.272 306 K C 0.338 176.906 176.600 -0.054 0.000 1.001 306 K CA -0.649 55.617 56.287 -0.036 0.000 0.915 306 K CB 0.675 33.161 32.500 -0.022 0.000 1.047 306 K HN 0.224 nan 8.250 nan 0.000 0.458 307 E N 3.422 123.591 120.200 -0.051 0.000 2.316 307 E HA 0.094 4.444 4.350 0.001 0.000 0.275 307 E C -0.820 175.723 176.600 -0.096 0.000 1.029 307 E CA -0.200 56.160 56.400 -0.067 0.000 0.871 307 E CB 0.481 30.153 29.700 -0.047 0.000 1.022 307 E HN 0.387 nan 8.360 nan 0.000 0.418 308 I N 4.899 125.376 120.570 -0.156 0.000 2.379 308 I HA 0.098 4.269 4.170 0.001 0.000 0.290 308 I C 0.778 176.793 176.117 -0.169 0.000 1.063 308 I CA -0.337 60.810 61.300 -0.255 0.000 1.351 308 I CB 0.735 38.416 38.000 -0.532 0.000 1.410 308 I HN 0.588 nan 8.210 nan 0.000 0.505 309 T N 2.380 116.868 114.554 -0.109 0.000 2.828 309 T HA 0.121 4.471 4.350 0.001 0.000 0.290 309 T C 0.961 175.672 174.700 0.019 0.000 1.019 309 T CA -0.344 61.749 62.100 -0.012 0.000 1.031 309 T CB 0.873 69.758 68.868 0.028 0.000 1.001 309 T HN 0.482 nan 8.240 nan 0.000 0.531 310 F N 0.846 120.777 119.950 -0.032 0.000 2.095 310 F HA -0.070 4.458 4.527 0.000 0.000 0.298 310 F C 2.552 178.362 175.800 0.018 0.000 1.104 310 F CA 2.224 60.220 58.000 -0.006 0.000 1.232 310 F CB -0.331 38.670 39.000 0.001 0.000 0.987 310 F HN 0.926 nan 8.300 nan 0.000 0.475 311 E N 0.112 120.398 120.200 0.143 0.000 2.070 311 E HA -0.285 4.065 4.350 0.001 0.000 0.197 311 E C 2.100 178.696 176.600 -0.006 0.000 1.004 311 E CA 1.882 58.318 56.400 0.060 0.000 0.805 311 E CB -0.260 29.509 29.700 0.114 0.000 0.744 311 E HN 0.633 nan 8.360 nan 0.000 0.451 312 E N -0.094 120.115 120.200 0.014 0.000 2.077 312 E HA -0.203 4.147 4.350 0.001 0.000 0.193 312 E C 2.310 178.998 176.600 0.148 0.000 0.989 312 E CA 1.055 57.501 56.400 0.077 0.000 0.800 312 E CB -0.035 29.671 29.700 0.011 0.000 0.746 312 E HN 0.169 nan 8.360 nan 0.000 0.452 313 R N 0.339 120.820 120.500 -0.031 0.000 2.096 313 R HA -0.101 4.239 4.340 0.001 0.000 0.235 313 R C 2.291 178.558 176.300 -0.054 0.000 1.127 313 R CA 1.234 57.337 56.100 0.005 0.000 0.968 313 R CB -0.240 29.979 30.300 -0.134 0.000 0.861 313 R HN 0.117 nan 8.270 nan 0.000 0.440 314 A N 0.800 123.477 122.820 -0.238 0.000 1.898 314 A HA -0.114 4.207 4.320 0.001 0.000 0.216 314 A C 2.122 179.663 177.584 -0.072 0.000 1.181 314 A CA 1.164 53.057 52.037 -0.239 0.000 0.620 314 A CB -0.423 18.371 19.000 -0.345 0.000 0.819 314 A HN 0.189 nan 8.150 nan 0.000 0.442 315 I N -0.352 120.206 120.570 -0.021 0.000 2.252 315 I HA -0.172 3.998 4.170 0.001 0.000 0.245 315 I C 2.683 178.804 176.117 0.006 0.000 1.102 315 I CA 1.046 62.351 61.300 0.009 0.000 1.385 315 I CB -0.598 37.421 38.000 0.033 0.000 1.064 315 I HN 0.402 nan 8.210 nan 0.000 0.414 316 G N 0.658 109.487 108.800 0.047 0.000 2.422 316 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 316 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 316 G C 1.838 176.709 174.900 -0.048 0.000 1.146 316 G CA 0.314 45.388 45.100 -0.044 0.000 0.769 316 G HN 0.172 nan 8.290 nan 0.000 0.547 317 R N 0.117 120.611 120.500 -0.009 0.000 2.075 317 R HA 0.010 4.351 4.340 0.001 0.000 0.232 317 R C 2.560 178.856 176.300 -0.007 0.000 1.126 317 R CA 1.126 57.219 56.100 -0.012 0.000 0.963 317 R CB -0.559 29.737 30.300 -0.006 0.000 0.858 317 R HN 0.403 nan 8.270 nan 0.000 0.435 318 R N 0.150 120.644 120.500 -0.011 0.000 2.083 318 R HA -0.125 4.215 4.340 0.001 0.000 0.237 318 R C 1.955 178.248 176.300 -0.011 0.000 1.137 318 R CA 2.159 58.253 56.100 -0.009 0.000 0.951 318 R CB -0.340 29.953 30.300 -0.013 0.000 0.851 318 R HN 0.077 nan 8.270 nan 0.000 0.434 319 T N 0.998 115.537 114.554 -0.025 0.000 2.746 319 T HA -0.197 4.153 4.350 0.001 0.000 0.267 319 T C 1.651 176.338 174.700 -0.022 0.000 1.039 319 T CA 1.467 63.547 62.100 -0.033 0.000 1.142 319 T CB -0.189 68.641 68.868 -0.063 0.000 0.866 319 T HN 0.363 nan 8.240 nan 0.000 0.444 320 Q N 0.585 120.370 119.800 -0.026 0.000 2.079 320 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 320 Q C 2.358 178.401 176.000 0.072 0.000 0.974 320 Q CA 1.339 57.135 55.803 -0.011 0.000 0.840 320 Q CB -0.381 28.329 28.738 -0.047 0.000 0.898 320 Q HN 0.533 nan 8.270 nan 0.000 0.430 321 I N 1.219 121.852 120.570 0.104 0.000 2.142 321 I HA -0.278 3.892 4.170 0.001 0.000 0.240 321 I C 2.590 178.846 176.117 0.232 0.000 1.078 321 I CA 1.224 62.657 61.300 0.223 0.000 1.343 321 I CB -0.530 37.564 38.000 0.157 0.000 1.046 321 I HN 0.214 nan 8.210 nan 0.000 0.405 322 A N 0.681 123.558 122.820 0.094 0.000 1.948 322 A HA -0.253 4.068 4.320 0.001 0.000 0.220 322 A C 2.511 180.156 177.584 0.103 0.000 1.177 322 A CA 2.107 54.186 52.037 0.071 0.000 0.636 322 A CB -0.928 18.076 19.000 0.007 0.000 0.815 322 A HN 0.478 nan 8.150 nan 0.000 0.449 323 A N -0.228 122.629 122.820 0.062 0.000 1.902 323 A HA 0.147 4.468 4.320 0.001 0.000 0.217 323 A C 2.531 180.122 177.584 0.011 0.000 1.181 323 A CA 2.173 54.225 52.037 0.025 0.000 0.623 323 A CB -1.065 17.930 19.000 -0.009 0.000 0.818 323 A HN 1.105 nan 8.150 nan 0.000 0.443 324 A N -1.330 121.490 122.820 0.000 0.000 1.877 324 A HA -0.161 4.159 4.320 0.001 0.000 0.216 324 A C 1.964 179.462 177.584 -0.144 0.000 1.186 324 A CA 1.543 53.471 52.037 -0.182 0.000 0.620 324 A CB -0.925 17.739 19.000 -0.561 0.000 0.822 324 A HN 0.721 nan 8.150 nan 0.000 0.443 325 W N -0.393 120.818 121.300 -0.148 0.000 2.358 325 W HA -0.049 4.611 4.660 0.000 0.000 0.303 325 W C 2.588 179.061 176.519 -0.076 0.000 1.208 325 W CA 1.569 58.853 57.345 -0.102 0.000 1.274 325 W CB -0.329 29.102 29.460 -0.049 0.000 1.138 325 W HN 0.307 nan 8.180 nan 0.000 0.515 326 R N 0.374 120.973 120.500 0.165 0.000 2.083 326 R HA -0.191 4.149 4.340 0.001 0.000 0.237 326 R C 2.179 178.497 176.300 0.030 0.000 1.137 326 R CA 1.996 58.148 56.100 0.086 0.000 0.951 326 R CB -0.607 29.727 30.300 0.056 0.000 0.851 326 R HN 0.143 nan 8.270 nan 0.000 0.434 327 A N -0.024 122.789 122.820 -0.012 0.000 1.898 327 A HA -0.068 4.253 4.320 0.001 0.000 0.216 327 A C 2.251 179.790 177.584 -0.075 0.000 1.181 327 A CA 1.391 53.403 52.037 -0.043 0.000 0.620 327 A CB -0.430 18.531 19.000 -0.064 0.000 0.819 327 A HN 0.221 nan 8.150 nan 0.000 0.442 328 V N 0.168 119.991 119.914 -0.152 0.000 2.295 328 V HA -0.263 3.857 4.120 0.001 0.000 0.246 328 V C 2.605 178.630 176.094 -0.116 0.000 1.049 328 V CA 2.172 64.320 62.300 -0.254 0.000 1.024 328 V CB -0.865 30.656 31.823 -0.504 0.000 0.648 328 V HN 0.502 nan 8.190 nan 0.000 0.447 329 R N 0.081 120.565 120.500 -0.026 0.000 2.105 329 R HA -0.159 4.181 4.340 0.001 0.000 0.239 329 R C 2.413 178.760 176.300 0.078 0.000 1.135 329 R CA 1.520 57.660 56.100 0.067 0.000 0.967 329 R CB -0.576 29.788 30.300 0.108 0.000 0.861 329 R HN 0.557 nan 8.270 nan 0.000 0.442 330 A N 1.073 123.923 122.820 0.050 0.000 1.898 330 A HA -0.070 4.250 4.320 0.001 0.000 0.216 330 A C 2.352 179.974 177.584 0.064 0.000 1.181 330 A CA 1.539 53.606 52.037 0.050 0.000 0.620 330 A CB -0.506 18.512 19.000 0.030 0.000 0.819 330 A HN 0.389 nan 8.150 nan 0.000 0.442 331 A N 0.132 122.993 122.820 0.069 0.000 1.933 331 A HA -0.175 4.146 4.320 0.001 0.000 0.218 331 A C 1.732 179.471 177.584 0.257 0.000 1.175 331 A CA 1.826 53.942 52.037 0.130 0.000 0.628 331 A CB -0.558 18.510 19.000 0.114 0.000 0.814 331 A HN 0.458 nan 8.150 nan 0.000 0.444 332 D N -0.031 120.549 120.400 0.300 0.000 2.123 332 D HA -0.134 4.507 4.640 0.001 0.000 0.196 332 D C 1.862 178.290 176.300 0.214 0.000 0.992 332 D CA 1.245 55.489 54.000 0.407 0.000 0.833 332 D CB -0.259 40.770 40.800 0.382 0.000 0.954 332 D HN 0.429 nan 8.370 nan 0.000 0.455 333 E N 0.553 120.830 120.200 0.128 0.000 2.106 333 E HA -0.109 4.241 4.350 0.001 0.000 0.192 333 E C 2.462 179.065 176.600 0.005 0.000 0.984 333 E CA 0.446 56.885 56.400 0.065 0.000 0.806 333 E CB -0.179 29.556 29.700 0.059 0.000 0.750 333 E HN 0.547 nan 8.360 nan 0.000 0.458 334 I N -2.311 118.237 120.570 -0.037 0.000 2.500 334 I HA -0.063 4.107 4.170 0.001 0.000 0.252 334 I C 2.356 178.261 176.117 -0.354 0.000 1.142 334 I CA 0.638 61.789 61.300 -0.248 0.000 1.451 334 I CB -0.432 37.337 38.000 -0.385 0.000 1.093 334 I HN -0.181 nan 8.210 nan 0.000 0.430 335 F N 2.961 122.718 119.950 -0.322 0.000 2.134 335 F HA -0.052 4.475 4.527 0.000 0.000 0.299 335 F C 2.531 178.136 175.800 -0.326 0.000 1.097 335 F CA 1.275 59.036 58.000 -0.398 0.000 1.264 335 F CB -0.333 38.270 39.000 -0.663 0.000 1.001 335 F HN 0.109 nan 8.300 nan 0.000 0.479 336 A N -0.040 122.659 122.820 -0.201 0.000 2.125 336 A HA -0.123 4.197 4.320 0.001 0.000 0.219 336 A C 2.056 179.519 177.584 -0.202 0.000 1.156 336 A CA 1.280 53.188 52.037 -0.214 0.000 0.671 336 A CB -0.575 18.383 19.000 -0.070 0.000 0.794 336 A HN 0.486 nan 8.150 nan 0.000 0.459 337 R N -1.368 119.031 120.500 -0.168 0.000 2.472 337 R HA 0.324 4.664 4.340 0.001 0.000 0.279 337 R C 1.482 177.769 176.300 -0.022 0.000 0.953 337 R CA 0.524 56.583 56.100 -0.068 0.000 1.088 337 R CB 0.252 30.564 30.300 0.020 0.000 1.197 337 R HN 0.391 nan 8.270 nan 0.000 0.536 338 A N 1.055 123.787 122.820 -0.145 0.000 2.178 338 A HA 0.349 4.669 4.320 0.001 0.000 0.211 338 A C 1.033 178.534 177.584 -0.139 0.000 1.157 338 A CA 0.750 52.758 52.037 -0.049 0.000 0.780 338 A CB 0.042 18.958 19.000 -0.139 0.000 0.828 338 A HN 0.390 nan 8.150 nan 0.000 0.476 339 G N -2.261 106.408 108.800 -0.217 0.000 2.760 339 G HA2 0.130 4.090 3.960 0.001 0.000 0.246 339 G HA3 0.130 4.090 3.960 0.001 0.000 0.246 339 G C 0.901 175.685 174.900 -0.193 0.000 1.359 339 G CA -0.240 44.760 45.100 -0.168 0.000 0.861 339 G HN 1.116 nan 8.290 nan 0.000 0.541 340 G N -0.448 108.285 108.800 -0.110 0.000 2.421 340 G HA2 0.303 4.263 3.960 0.001 0.000 0.217 340 G HA3 0.303 4.263 3.960 0.001 0.000 0.217 340 G C 1.916 176.839 174.900 0.039 0.000 1.143 340 G CA 1.821 46.881 45.100 -0.066 0.000 0.784 340 G HN 1.899 nan 8.290 nan 0.000 0.541 341 G N 1.117 109.943 108.800 0.043 0.000 2.450 341 G HA2 0.037 3.997 3.960 0.001 0.000 0.220 341 G HA3 0.037 3.997 3.960 0.001 0.000 0.220 341 G C 1.858 176.841 174.900 0.139 0.000 1.130 341 G CA 1.278 46.439 45.100 0.101 0.000 0.760 341 G HN 0.619 nan 8.290 nan 0.000 0.557 342 A N 0.119 122.942 122.820 0.005 0.000 2.209 342 A HA 0.306 4.627 4.320 0.001 0.000 0.212 342 A C 2.179 179.764 177.584 0.003 0.000 1.158 342 A CA 0.441 52.474 52.037 -0.007 0.000 0.742 342 A CB -0.210 18.704 19.000 -0.144 0.000 0.790 342 A HN 0.380 nan 8.150 nan 0.000 0.472 343 L N -0.962 120.229 121.223 -0.054 0.000 2.395 343 L HA 0.007 4.347 4.340 0.001 0.000 0.218 343 L C 0.299 177.049 176.870 -0.200 0.000 1.130 343 L CA -0.007 54.756 54.840 -0.128 0.000 0.826 343 L CB -0.489 41.432 42.059 -0.230 0.000 0.941 343 L HN 0.382 nan 8.230 nan 0.000 0.451 344 H N -1.814 117.233 119.070 -0.039 0.000 2.722 344 H HA 0.041 4.597 4.556 0.001 0.000 0.328 344 H C 0.469 175.799 175.328 0.003 0.000 1.067 344 H CA 0.041 56.089 56.048 -0.001 0.000 1.447 344 H CB 0.408 30.192 29.762 0.036 0.000 1.469 344 H HN -0.042 nan 8.280 nan 0.000 0.544 345 Y N 1.818 122.196 120.300 0.130 0.000 2.315 345 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 345 Y C 2.221 178.186 175.900 0.108 0.000 1.154 345 Y CA 1.426 59.587 58.100 0.101 0.000 1.229 345 Y CB 0.031 38.529 38.460 0.063 0.000 0.980 345 Y HN 0.637 nan 8.280 nan 0.000 0.540 346 K N 0.655 121.214 120.400 0.265 0.000 2.574 346 K HA -0.032 4.288 4.320 0.001 0.000 0.193 346 K C 0.196 176.885 176.600 0.148 0.000 1.035 346 K CA 0.997 57.390 56.287 0.176 0.000 0.982 346 K CB -0.476 32.104 32.500 0.133 0.000 0.795 346 K HN 0.173 nan 8.250 nan 0.000 0.491 347 T N 0.194 114.846 114.554 0.162 0.000 2.797 347 T HA 0.421 4.772 4.350 0.001 0.000 0.279 347 T C -2.471 172.334 174.700 0.175 0.000 0.991 347 T CA -2.419 59.770 62.100 0.148 0.000 0.979 347 T CB 2.002 70.953 68.868 0.138 0.000 0.943 347 T HN -0.085 nan 8.240 nan 0.000 0.444 351 R N 0.101 120.667 120.500 0.110 0.000 2.073 351 R HA 0.143 4.483 4.340 0.001 0.000 0.229 351 R C 1.091 177.338 176.300 -0.087 0.000 1.120 351 R CA 1.460 57.552 56.100 -0.014 0.000 0.967 351 R CB -0.164 30.084 30.300 -0.086 0.000 0.862 351 R HN 0.209 nan 8.270 nan 0.000 0.436 352 F N -0.701 119.284 119.950 0.058 0.000 2.146 352 F HA -0.173 4.354 4.527 0.000 0.000 0.298 352 F C 2.171 177.975 175.800 0.007 0.000 1.096 352 F CA 1.324 59.345 58.000 0.035 0.000 1.275 352 F CB -0.649 38.386 39.000 0.058 0.000 1.008 352 F HN 0.202 nan 8.300 nan 0.000 0.480 353 W N 1.581 122.870 121.300 -0.020 0.000 2.355 353 W HA -0.155 4.505 4.660 0.000 0.000 0.309 353 W C 2.416 178.860 176.519 -0.125 0.000 1.206 353 W CA 1.687 58.917 57.345 -0.191 0.000 1.284 353 W CB -0.339 28.741 29.460 -0.633 0.000 1.145 353 W HN -0.187 nan 8.180 nan 0.000 0.502 354 R N 0.063 120.404 120.500 -0.265 0.000 2.075 354 R HA -0.146 4.194 4.340 0.001 0.000 0.232 354 R C 1.784 177.896 176.300 -0.314 0.000 1.126 354 R CA 1.684 57.527 56.100 -0.429 0.000 0.963 354 R CB -0.746 29.436 30.300 -0.197 0.000 0.858 354 R HN 0.138 nan 8.270 nan 0.000 0.435 355 D N 0.819 121.093 120.400 -0.210 0.000 2.123 355 D HA -0.164 4.477 4.640 0.001 0.000 0.196 355 D C 1.809 177.984 176.300 -0.208 0.000 0.992 355 D CA 1.622 55.508 54.000 -0.189 0.000 0.833 355 D CB -0.262 40.455 40.800 -0.138 0.000 0.954 355 D HN 0.257 nan 8.370 nan 0.000 0.455 356 A N 0.798 123.481 122.820 -0.228 0.000 1.877 356 A HA -0.211 4.110 4.320 0.001 0.000 0.216 356 A C 1.989 179.307 177.584 -0.443 0.000 1.186 356 A CA 1.337 53.198 52.037 -0.293 0.000 0.620 356 A CB -0.771 18.034 19.000 -0.325 0.000 0.822 356 A HN 0.315 nan 8.150 nan 0.000 0.443 357 H N -0.387 118.407 119.070 -0.459 0.000 2.353 357 H HA -0.072 4.484 4.556 0.001 0.000 0.300 357 H C 2.611 177.747 175.328 -0.321 0.000 1.090 357 H CA 1.486 57.260 56.048 -0.456 0.000 1.327 357 H CB -0.474 28.907 29.762 -0.636 0.000 1.383 357 H HN 0.530 nan 8.280 nan 0.000 0.508 358 A N 0.916 123.615 122.820 -0.202 0.000 1.883 358 A HA -0.154 4.166 4.320 0.001 0.000 0.217 358 A C 2.860 180.375 177.584 -0.115 0.000 1.186 358 A CA 1.844 53.780 52.037 -0.169 0.000 0.624 358 A CB -1.285 17.576 19.000 -0.232 0.000 0.822 358 A HN 0.479 nan 8.150 nan 0.000 0.444 359 G N -0.525 108.145 108.800 -0.216 0.000 2.442 359 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 359 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 359 G C 1.432 176.450 174.900 0.196 0.000 1.141 359 G CA 1.215 46.258 45.100 -0.094 0.000 0.763 359 G HN 0.478 nan 8.290 nan 0.000 0.554 360 L N 1.189 122.374 121.223 -0.063 0.000 2.275 360 L HA 0.232 4.572 4.340 0.001 0.000 0.215 360 L C 2.861 179.773 176.870 0.071 0.000 1.119 360 L CA 1.566 56.303 54.840 -0.171 0.000 0.790 360 L CB -0.380 41.359 42.059 -0.533 0.000 0.919 360 L HN 0.219 nan 8.230 nan 0.000 0.443 361 A N -2.128 120.761 122.820 0.114 0.000 2.168 361 A HA -0.126 4.195 4.320 0.001 0.000 0.215 361 A C 1.175 178.916 177.584 0.262 0.000 1.152 361 A CA 0.091 52.227 52.037 0.166 0.000 0.716 361 A CB -0.957 18.126 19.000 0.138 0.000 0.794 361 A HN 0.523 nan 8.150 nan 0.000 0.465 362 H N -0.196 119.017 119.070 0.238 0.000 2.871 362 H HA 0.229 4.786 4.556 0.001 0.000 0.355 362 H C 1.524 176.871 175.328 0.033 0.000 1.092 362 H CA 0.503 56.605 56.048 0.090 0.000 1.420 362 H CB 0.979 30.759 29.762 0.031 0.000 1.400 362 H HN 0.165 nan 8.280 nan 0.000 0.604 363 A N 4.456 127.209 122.820 -0.111 0.000 1.978 363 A HA -0.162 4.159 4.320 0.001 0.000 0.220 363 A C 2.439 180.120 177.584 0.161 0.000 1.170 363 A CA 1.755 53.828 52.037 0.060 0.000 0.636 363 A CB -0.857 18.143 19.000 0.001 0.000 0.810 363 A HN 0.632 nan 8.150 nan 0.000 0.448 364 V N -3.334 116.711 119.914 0.218 0.000 3.305 364 V HA -0.109 4.012 4.120 0.001 0.000 0.269 364 V C 1.453 177.474 176.094 -0.123 0.000 1.157 364 V CA 1.963 64.217 62.300 -0.076 0.000 1.157 364 V CB -1.646 29.936 31.823 -0.402 0.000 0.772 364 V HN 0.708 nan 8.190 nan 0.000 0.498 365 H N -0.793 118.402 119.070 0.208 0.000 2.586 365 H HA 0.421 4.977 4.556 0.000 0.000 0.273 365 H C 0.649 176.226 175.328 0.415 0.000 0.997 365 H CA -0.236 55.978 56.048 0.276 0.000 1.177 365 H CB 0.688 30.563 29.762 0.188 0.000 1.471 365 H HN 0.356 nan 8.280 nan 0.000 0.538 366 V N 4.654 124.785 119.914 0.361 0.000 2.493 366 V HA -0.050 4.070 4.120 0.001 0.000 0.292 366 V C -0.977 175.245 176.094 0.212 0.000 1.016 366 V CA -0.400 62.082 62.300 0.303 0.000 1.097 366 V CB 1.177 33.117 31.823 0.195 0.000 0.947 366 V HN 0.356 nan 8.190 nan 0.000 0.479 367 P HA 0.090 nan 4.420 nan 0.000 0.226 367 P C 1.494 178.766 177.300 -0.045 0.000 1.160 367 P CA 0.970 64.035 63.100 -0.058 0.000 0.837 367 P CB 0.461 31.912 31.700 -0.414 0.000 0.860 368 G N 2.070 110.857 108.800 -0.021 0.000 2.511 368 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 368 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 368 G C -0.662 174.268 174.900 0.049 0.000 1.218 368 G CA 1.213 46.314 45.100 0.001 0.000 0.788 368 G HN 0.246 nan 8.290 nan 0.000 0.560 369 P HA -0.037 nan 4.420 nan 0.000 0.215 369 P C 2.025 179.360 177.300 0.058 0.000 1.153 369 P CA 1.782 64.901 63.100 0.032 0.000 0.853 369 P CB -0.228 31.486 31.700 0.022 0.000 0.788 370 T N -1.383 113.203 114.554 0.054 0.000 2.821 370 T HA -0.106 4.244 4.350 0.001 0.000 0.267 370 T C 1.616 176.347 174.700 0.051 0.000 1.046 370 T CA 1.450 63.579 62.100 0.048 0.000 1.139 370 T CB -1.027 67.862 68.868 0.035 0.000 0.871 370 T HN 0.257 nan 8.240 nan 0.000 0.454 371 N N 0.108 118.831 118.700 0.039 0.000 2.084 371 N HA -0.142 4.599 4.740 0.001 0.000 0.190 371 N C 1.845 177.402 175.510 0.079 0.000 1.030 371 N CA 1.142 54.207 53.050 0.025 0.000 0.849 371 N CB -0.178 38.296 38.487 -0.022 0.000 1.012 371 N HN 0.554 nan 8.380 nan 0.000 0.423 372 H N 0.293 119.362 119.070 -0.002 0.000 2.290 372 H HA -0.070 4.486 4.556 0.000 0.000 0.298 372 H C 2.065 177.412 175.328 0.033 0.000 1.087 372 H CA 1.603 57.659 56.048 0.013 0.000 1.291 372 H CB 0.049 29.821 29.762 0.017 0.000 1.369 372 H HN 0.266 nan 8.280 nan 0.000 0.492 373 A N 0.225 123.209 122.820 0.274 0.000 1.898 373 A HA -0.176 4.145 4.320 0.001 0.000 0.216 373 A C 2.628 180.320 177.584 0.180 0.000 1.181 373 A CA 1.712 53.883 52.037 0.224 0.000 0.620 373 A CB -0.955 18.140 19.000 0.158 0.000 0.819 373 A HN 0.674 nan 8.150 nan 0.000 0.442 374 S N 0.444 116.208 115.700 0.106 0.000 2.356 374 S HA -0.026 4.444 4.470 0.001 0.000 0.223 374 S C 2.137 176.778 174.600 0.068 0.000 1.032 374 S CA 1.461 59.698 58.200 0.061 0.000 1.005 374 S CB -0.820 62.391 63.200 0.018 0.000 0.867 374 S HN 0.935 nan 8.310 nan 0.000 0.449 375 A N 1.787 124.641 122.820 0.058 0.000 1.933 375 A HA 0.058 4.378 4.320 0.001 0.000 0.218 375 A C 2.256 179.866 177.584 0.043 0.000 1.175 375 A CA 1.602 53.657 52.037 0.029 0.000 0.628 375 A CB -0.916 18.077 19.000 -0.012 0.000 0.814 375 A HN 0.541 nan 8.150 nan 0.000 0.444 376 L N 0.554 121.829 121.223 0.088 0.000 2.046 376 L HA -0.140 4.200 4.340 0.001 0.000 0.208 376 L C 2.779 179.710 176.870 0.102 0.000 1.077 376 L CA 2.952 57.853 54.840 0.102 0.000 0.747 376 L CB -0.996 41.174 42.059 0.185 0.000 0.896 376 L HN 0.589 nan 8.230 nan 0.000 0.432 377 T N -3.552 111.082 114.554 0.134 0.000 2.788 377 T HA -0.248 4.103 4.350 0.001 0.000 0.268 377 T C 1.785 176.538 174.700 0.089 0.000 1.044 377 T CA 1.553 63.736 62.100 0.138 0.000 1.139 377 T CB -0.553 68.440 68.868 0.209 0.000 0.867 377 T HN 0.545 nan 8.240 nan 0.000 0.454 378 Q N 0.067 119.908 119.800 0.068 0.000 2.224 378 Q HA 0.108 4.448 4.340 0.001 0.000 0.203 378 Q C 1.588 177.609 176.000 0.035 0.000 0.970 378 Q CA 0.690 56.521 55.803 0.046 0.000 0.865 378 Q CB -0.181 28.577 28.738 0.033 0.000 0.922 378 Q HN 0.386 nan 8.270 nan 0.000 0.445 379 L N -0.974 120.270 121.223 0.034 0.000 2.591 379 L HA 0.134 4.474 4.340 0.001 0.000 0.228 379 L C 1.257 178.143 176.870 0.028 0.000 1.133 379 L CA 1.242 56.096 54.840 0.024 0.000 0.880 379 L CB -0.047 42.022 42.059 0.016 0.000 1.033 379 L HN 0.334 nan 8.230 nan 0.000 0.450 380 G N -1.733 107.089 108.800 0.038 0.000 2.175 380 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 380 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 380 G C 0.733 175.653 174.900 0.034 0.000 0.982 380 G CA -0.076 45.045 45.100 0.034 0.000 0.641 380 G HN 0.657 nan 8.290 nan 0.000 0.527 381 G N -0.827 107.999 108.800 0.045 0.000 2.547 381 G HA2 0.561 4.521 3.960 0.001 0.000 0.291 381 G HA3 0.561 4.521 3.960 0.001 0.000 0.291 381 G C -0.569 174.357 174.900 0.044 0.000 1.211 381 G CA -0.288 44.838 45.100 0.043 0.000 0.950 381 G HN 0.156 nan 8.290 nan 0.000 0.504 382 E N 0.614 120.825 120.200 0.019 0.000 2.185 382 E HA 0.287 4.638 4.350 0.001 0.000 0.261 382 E C -2.355 174.236 176.600 -0.015 0.000 0.879 382 E CA -1.508 54.877 56.400 -0.025 0.000 0.756 382 E CB 2.016 31.666 29.700 -0.083 0.000 1.152 382 E HN 0.148 nan 8.360 nan 0.000 0.416 383 P HA -0.023 nan 4.420 nan 0.000 0.262 383 P C -0.519 176.753 177.300 -0.047 0.000 1.182 383 P CA 0.284 63.406 63.100 0.036 0.000 0.761 383 P CB 0.590 32.396 31.700 0.177 0.000 0.795 384 Q N 1.851 121.636 119.800 -0.026 0.000 2.309 384 Q HA 0.560 4.901 4.340 0.001 0.000 0.264 384 Q C 0.687 176.674 176.000 -0.022 0.000 1.008 384 Q CA -0.218 55.562 55.803 -0.039 0.000 0.853 384 Q CB 2.091 30.811 28.738 -0.030 0.000 1.314 384 Q HN 0.754 nan 8.270 nan 0.000 0.448 391 I N 0.000 120.630 120.570 0.100 0.000 2.984 391 I HA 0.000 4.170 4.170 0.001 0.000 0.288 391 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 391 I CB 0.000 37.849 38.000 -0.252 0.000 1.214 391 I HN 0.000 nan 8.210 nan 0.000 0.494