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 2j57_1_I DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.583 176.600 -0.028 0.000 1.382 5 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 5 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 6 A N 1.967 124.773 122.820 -0.024 0.000 2.546 6 A HA 0.167 4.487 4.320 0.000 0.000 0.243 6 A C 0.077 177.644 177.584 -0.029 0.000 1.063 6 A CA 0.367 52.392 52.037 -0.021 0.000 0.757 6 A CB 0.017 19.009 19.000 -0.013 0.000 0.991 6 A HN 0.154 nan 8.150 nan 0.000 0.503 7 E N 0.728 120.912 120.200 -0.027 0.000 2.404 7 E HA 0.292 4.642 4.350 0.000 0.000 0.261 7 E C 0.947 177.529 176.600 -0.030 0.000 1.074 7 E CA 0.542 56.922 56.400 -0.032 0.000 0.917 7 E CB 0.607 30.291 29.700 -0.026 0.000 0.965 7 E HN 0.815 nan 8.360 nan 0.000 0.433 8 T N -0.199 114.331 114.554 -0.039 0.000 2.816 8 T HA 0.029 4.379 4.350 0.000 0.000 0.282 8 T C 1.021 175.706 174.700 -0.024 0.000 0.993 8 T CA -0.818 61.263 62.100 -0.032 0.000 0.994 8 T CB 1.322 70.161 68.868 -0.049 0.000 1.025 8 T HN 0.274 nan 8.240 nan 0.000 0.529 9 Q N 0.633 120.423 119.800 -0.017 0.000 2.030 9 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 9 Q C 2.549 178.536 176.000 -0.021 0.000 0.986 9 Q CA 2.446 58.239 55.803 -0.016 0.000 0.843 9 Q CB -1.359 27.371 28.738 -0.013 0.000 0.904 9 Q HN 0.916 nan 8.270 nan 0.000 0.420 10 A N 0.647 123.451 122.820 -0.026 0.000 1.859 10 A HA -0.282 4.038 4.320 0.000 0.000 0.217 10 A C 2.118 179.684 177.584 -0.030 0.000 1.198 10 A CA 2.008 54.028 52.037 -0.028 0.000 0.629 10 A CB -0.812 18.169 19.000 -0.033 0.000 0.830 10 A HN 0.549 nan 8.150 nan 0.000 0.446 11 Q N -1.022 118.756 119.800 -0.036 0.000 2.062 11 Q HA -0.283 4.058 4.340 0.000 0.000 0.209 11 Q C 2.210 178.194 176.000 -0.027 0.000 0.996 11 Q CA 2.138 57.920 55.803 -0.035 0.000 0.859 11 Q CB -0.213 28.500 28.738 -0.042 0.000 0.920 11 Q HN 0.821 nan 8.270 nan 0.000 0.415 12 E N -0.674 119.512 120.200 -0.024 0.000 2.031 12 E HA -0.165 4.185 4.350 0.000 0.000 0.193 12 E C 1.940 178.530 176.600 -0.016 0.000 0.994 12 E CA 1.788 58.176 56.400 -0.019 0.000 0.800 12 E CB 0.099 29.789 29.700 -0.017 0.000 0.752 12 E HN 0.480 nan 8.360 nan 0.000 0.447 13 T N -0.339 114.205 114.554 -0.016 0.000 3.051 13 T HA -0.158 4.192 4.350 0.000 0.000 0.269 13 T C 1.712 176.404 174.700 -0.015 0.000 1.127 13 T CA 1.153 63.244 62.100 -0.015 0.000 1.107 13 T CB -0.110 68.750 68.868 -0.014 0.000 0.898 13 T HN 0.316 nan 8.240 nan 0.000 0.517 14 Q N 0.761 120.550 119.800 -0.017 0.000 2.391 14 Q HA 0.252 4.592 4.340 0.000 0.000 0.211 14 Q C 2.445 178.435 176.000 -0.015 0.000 0.908 14 Q CA 0.692 56.485 55.803 -0.016 0.000 0.920 14 Q CB -0.625 28.102 28.738 -0.018 0.000 1.056 14 Q HN 0.472 nan 8.270 nan 0.000 0.523 15 G N 2.465 111.255 108.800 -0.016 0.000 2.408 15 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 15 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 15 G C 1.612 176.504 174.900 -0.012 0.000 1.150 15 G CA 1.022 46.114 45.100 -0.015 0.000 0.776 15 G HN 0.576 nan 8.290 nan 0.000 0.542 16 Q N 0.081 119.874 119.800 -0.012 0.000 2.137 16 Q HA 0.246 4.586 4.340 0.000 0.000 0.198 16 Q C 2.634 178.629 176.000 -0.009 0.000 0.960 16 Q CA 1.146 56.943 55.803 -0.010 0.000 0.847 16 Q CB -0.454 28.278 28.738 -0.009 0.000 0.915 16 Q HN 0.302 nan 8.270 nan 0.000 0.448 17 A N 1.925 124.739 122.820 -0.009 0.000 1.940 17 A HA -0.091 4.229 4.320 0.000 0.000 0.219 17 A C 2.424 180.004 177.584 -0.007 0.000 1.176 17 A CA 1.975 54.007 52.037 -0.008 0.000 0.631 17 A CB -0.855 18.140 19.000 -0.008 0.000 0.814 17 A HN 0.550 nan 8.150 nan 0.000 0.446 18 A N -0.468 122.346 122.820 -0.008 0.000 1.929 18 A HA 0.265 4.585 4.320 0.000 0.000 0.216 18 A C 2.470 180.050 177.584 -0.007 0.000 1.176 18 A CA 1.796 53.828 52.037 -0.008 0.000 0.628 18 A CB -0.865 18.129 19.000 -0.009 0.000 0.816 18 A HN 0.988 nan 8.150 nan 0.000 0.444 19 A N -0.114 122.701 122.820 -0.007 0.000 1.873 19 A HA -0.106 4.215 4.320 0.000 0.000 0.215 19 A C 2.204 179.785 177.584 -0.005 0.000 1.186 19 A CA 1.580 53.614 52.037 -0.006 0.000 0.616 19 A CB -0.431 18.565 19.000 -0.007 0.000 0.823 19 A HN 0.494 nan 8.150 nan 0.000 0.442 20 R N -0.328 120.169 120.500 -0.005 0.000 2.103 20 R HA -0.136 4.205 4.340 0.000 0.000 0.234 20 R C 2.531 178.829 176.300 -0.004 0.000 1.132 20 R CA 1.681 57.779 56.100 -0.005 0.000 0.925 20 R CB -0.694 29.603 30.300 -0.005 0.000 0.842 20 R HN 0.503 nan 8.270 nan 0.000 0.430 21 A N 0.963 123.781 122.820 -0.004 0.000 1.881 21 A HA -0.309 4.012 4.320 0.000 0.000 0.219 21 A C 2.386 179.968 177.584 -0.003 0.000 1.215 21 A CA 2.441 54.476 52.037 -0.004 0.000 0.648 21 A CB -1.346 17.652 19.000 -0.004 0.000 0.832 21 A HN 0.508 nan 8.150 nan 0.000 0.455 22 A N -0.594 122.224 122.820 -0.004 0.000 1.892 22 A HA 0.029 4.350 4.320 0.000 0.000 0.218 22 A C 2.549 180.131 177.584 -0.003 0.000 1.188 22 A CA 2.892 54.926 52.037 -0.003 0.000 0.631 22 A CB -1.171 17.827 19.000 -0.004 0.000 0.822 22 A HN 1.347 nan 8.150 nan 0.000 0.447 23 A N -0.651 122.168 122.820 -0.003 0.000 1.968 23 A HA 0.263 4.583 4.320 0.000 0.000 0.217 23 A C 2.470 180.053 177.584 -0.002 0.000 1.169 23 A CA 1.816 53.851 52.037 -0.003 0.000 0.638 23 A CB -0.897 18.101 19.000 -0.003 0.000 0.812 23 A HN 1.084 nan 8.150 nan 0.000 0.446 24 A N 0.396 123.215 122.820 -0.002 0.000 1.902 24 A HA -0.190 4.130 4.320 0.000 0.000 0.217 24 A C 1.712 179.295 177.584 -0.002 0.000 1.181 24 A CA 1.934 53.970 52.037 -0.002 0.000 0.623 24 A CB -0.634 18.365 19.000 -0.002 0.000 0.818 24 A HN 0.430 nan 8.150 nan 0.000 0.443 25 D N -0.358 120.041 120.400 -0.002 0.000 2.182 25 D HA -0.136 4.504 4.640 0.000 0.000 0.201 25 D C 1.777 178.076 176.300 -0.001 0.000 0.986 25 D CA 0.854 54.853 54.000 -0.001 0.000 0.847 25 D CB -0.215 40.585 40.800 -0.001 0.000 0.942 25 D HN 0.385 nan 8.370 nan 0.000 0.467 26 L N 0.061 121.283 121.223 -0.002 0.000 2.127 26 L HA 0.067 4.407 4.340 0.000 0.000 0.203 26 L C 2.030 178.899 176.870 -0.001 0.000 1.080 26 L CA 0.974 55.813 54.840 -0.001 0.000 0.768 26 L CB -0.370 41.688 42.059 -0.002 0.000 0.924 26 L HN -0.038 nan 8.230 nan 0.000 0.444 27 A N 0.141 122.961 122.820 -0.001 0.000 1.933 27 A HA -0.113 4.207 4.320 0.000 0.000 0.218 27 A C 2.303 179.886 177.584 -0.001 0.000 1.175 27 A CA 1.455 53.492 52.037 -0.001 0.000 0.628 27 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 27 A HN 0.522 nan 8.150 nan 0.000 0.444 28 A N -1.502 121.318 122.820 -0.001 0.000 2.216 28 A HA 0.340 4.660 4.320 0.000 0.000 0.214 28 A C 1.958 179.542 177.584 -0.000 0.000 1.160 28 A CA 1.369 53.406 52.037 -0.001 0.000 0.725 28 A CB -1.160 17.840 19.000 -0.001 0.000 0.784 28 A HN 1.913 nan 8.150 nan 0.000 0.472 29 G N -0.978 107.821 108.800 -0.001 0.000 2.168 29 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 29 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 29 G C 0.173 175.073 174.900 -0.000 0.000 0.997 29 G CA 0.531 45.630 45.100 -0.000 0.000 0.708 29 G HN 0.941 nan 8.290 nan 0.000 0.520 30 Q N 0.726 120.526 119.800 -0.000 0.000 2.296 30 Q HA 0.343 4.683 4.340 0.000 0.000 0.263 30 Q C -0.569 175.431 176.000 -0.000 0.000 1.026 30 Q CA -0.631 55.172 55.803 -0.000 0.000 0.912 30 Q CB 0.364 29.102 28.738 -0.000 0.000 1.198 30 Q HN 0.305 nan 8.270 nan 0.000 0.407 31 D N 3.586 123.986 120.400 -0.000 0.000 2.424 31 D HA 0.042 4.682 4.640 0.000 0.000 0.244 31 D C -0.768 175.531 176.300 -0.000 0.000 1.134 31 D CA 0.217 54.217 54.000 -0.000 0.000 0.881 31 D CB 0.695 41.495 40.800 0.000 0.000 1.191 31 D HN 0.451 nan 8.370 nan 0.000 0.445 32 D N 2.027 122.426 120.400 -0.000 0.000 2.401 32 D HA 0.065 4.706 4.640 0.000 0.000 0.254 32 D C -0.020 176.280 176.300 -0.000 0.000 1.192 32 D CA 0.419 54.419 54.000 -0.001 0.000 0.885 32 D CB 0.399 41.198 40.800 -0.001 0.000 1.147 32 D HN 0.302 nan 8.370 nan 0.000 0.478 33 E N 2.568 122.768 120.200 0.000 0.000 2.675 33 E HA 0.262 4.612 4.350 0.000 0.000 0.236 33 E C -2.204 174.397 176.600 0.001 0.000 1.059 33 E CA -1.529 54.872 56.400 0.001 0.000 0.775 33 E CB 1.034 30.735 29.700 0.001 0.000 1.356 33 E HN 0.182 nan 8.360 nan 0.000 0.403 34 P HA 0.113 nan 4.420 nan 0.000 0.271 34 P C -0.531 176.769 177.300 0.001 0.000 1.216 34 P CA -0.159 62.941 63.100 0.000 0.000 0.771 34 P CB 0.634 32.334 31.700 -0.000 0.000 0.864 35 R N 1.001 121.501 120.500 0.001 0.000 2.831 35 R HA 0.663 5.003 4.340 0.000 0.000 0.266 35 R C -1.087 175.214 176.300 0.002 0.000 1.051 35 R CA -1.135 54.967 56.100 0.002 0.000 0.943 35 R CB 0.565 30.866 30.300 0.003 0.000 1.228 35 R HN 0.123 nan 8.270 nan 0.000 0.467 36 I N 2.352 122.924 120.570 0.003 0.000 2.337 36 I HA 0.163 4.333 4.170 0.000 0.000 0.291 36 I C 0.430 176.549 176.117 0.003 0.000 1.046 36 I CA -0.396 60.906 61.300 0.003 0.000 1.324 36 I CB 0.736 38.739 38.000 0.005 0.000 1.409 36 I HN 0.297 nan 8.210 nan 0.000 0.494 37 L N 6.073 127.297 121.223 0.001 0.000 2.482 37 L HA 0.180 4.520 4.340 0.000 0.000 0.273 37 L C 0.452 177.324 176.870 0.003 0.000 1.228 37 L CA 0.033 54.874 54.840 0.001 0.000 0.827 37 L CB 0.121 42.178 42.059 -0.003 0.000 1.099 37 L HN 0.614 nan 8.230 nan 0.000 0.494 38 E N 0.148 120.352 120.200 0.005 0.000 2.221 38 E HA 0.554 4.904 4.350 0.000 0.000 0.268 38 E C -0.641 175.962 176.600 0.004 0.000 0.933 38 E CA -0.893 55.512 56.400 0.009 0.000 0.809 38 E CB 1.887 31.596 29.700 0.015 0.000 1.190 38 E HN 0.674 nan 8.360 nan 0.000 0.406 39 A N 2.877 125.699 122.820 0.003 0.000 2.366 39 A HA 0.335 4.655 4.320 0.000 0.000 0.249 39 A C -2.041 175.544 177.584 0.001 0.000 1.084 39 A CA -1.013 51.020 52.037 -0.006 0.000 0.794 39 A CB -0.440 18.552 19.000 -0.014 0.000 1.034 39 A HN 0.388 nan 8.150 nan 0.000 0.491 40 P HA 0.255 nan 4.420 nan 0.000 0.270 40 P C 0.006 177.312 177.300 0.010 0.000 1.223 40 P CA 0.223 63.325 63.100 0.002 0.000 0.785 40 P CB 0.293 31.991 31.700 -0.004 0.000 0.923 41 A N 3.229 126.061 122.820 0.019 0.000 2.587 41 A HA 0.155 4.476 4.320 0.000 0.000 0.233 41 A C -1.858 175.744 177.584 0.030 0.000 1.049 41 A CA -0.512 51.542 52.037 0.029 0.000 0.754 41 A CB -1.820 17.198 19.000 0.030 0.000 0.977 41 A HN 0.422 nan 8.150 nan 0.000 0.509 42 P HA 0.205 nan 4.420 nan 0.000 0.265 42 P C -0.822 176.504 177.300 0.045 0.000 1.193 42 P CA 0.336 63.468 63.100 0.052 0.000 0.765 42 P CB 0.579 32.326 31.700 0.078 0.000 0.823 43 D N 0.921 121.346 120.400 0.041 0.000 2.636 43 D HA 0.420 5.060 4.640 0.000 0.000 0.275 43 D C 0.810 177.142 176.300 0.054 0.000 1.130 43 D CA -0.992 53.034 54.000 0.042 0.000 1.031 43 D CB 0.183 41.003 40.800 0.032 0.000 1.451 43 D HN 0.140 nan 8.370 nan 0.000 0.505 44 A N -0.271 122.581 122.820 0.054 0.000 2.032 44 A HA -0.196 4.124 4.320 0.000 0.000 0.221 44 A C 1.696 179.334 177.584 0.091 0.000 1.165 44 A CA 1.351 53.427 52.037 0.065 0.000 0.645 44 A CB -0.587 18.446 19.000 0.055 0.000 0.807 44 A HN 0.521 nan 8.150 nan 0.000 0.453 45 R N -1.458 119.092 120.500 0.084 0.000 2.472 45 R HA 0.155 4.495 4.340 0.000 0.000 0.279 45 R C 0.633 176.996 176.300 0.106 0.000 0.953 45 R CA -0.370 55.802 56.100 0.120 0.000 1.088 45 R CB 0.222 30.572 30.300 0.083 0.000 1.197 45 R HN 0.409 nan 8.270 nan 0.000 0.536 46 R N 1.832 122.358 120.500 0.044 0.000 2.489 46 R HA 0.178 4.519 4.340 0.000 0.000 0.287 46 R C -0.937 175.313 176.300 -0.082 0.000 1.053 46 R CA 0.177 56.245 56.100 -0.054 0.000 1.036 46 R CB 0.961 31.212 30.300 -0.081 0.000 0.966 46 R HN -0.096 nan 8.270 nan 0.000 0.432 47 V N 6.213 125.982 119.914 -0.241 0.000 2.709 47 V HA 0.406 4.526 4.120 0.000 0.000 0.308 47 V C -1.603 174.266 176.094 -0.376 0.000 1.062 47 V CA -0.751 61.361 62.300 -0.314 0.000 0.901 47 V CB 1.649 33.013 31.823 -0.764 0.000 1.003 47 V HN 0.723 nan 8.190 nan 0.000 0.425 48 Y N 4.469 124.680 120.300 -0.149 0.000 2.334 48 Y HA 0.668 5.218 4.550 0.000 0.000 0.328 48 Y C 0.244 176.099 175.900 -0.076 0.000 1.130 48 Y CA -0.699 57.349 58.100 -0.086 0.000 1.163 48 Y CB 1.807 40.229 38.460 -0.063 0.000 1.207 48 Y HN 0.389 nan 8.280 nan 0.000 0.471 49 V N 3.703 123.694 119.914 0.128 0.000 2.443 49 V HA 0.329 4.449 4.120 0.000 0.000 0.293 49 V C -0.861 175.336 176.094 0.172 0.000 1.021 49 V CA -1.140 61.225 62.300 0.108 0.000 0.848 49 V CB 1.424 33.274 31.823 0.044 0.000 0.998 49 V HN 0.733 nan 8.190 nan 0.000 0.424 50 N N 2.631 121.398 118.700 0.112 0.000 2.438 50 N HA 0.438 5.178 4.740 0.000 0.000 0.282 50 N C -0.868 174.680 175.510 0.062 0.000 1.037 50 N CA -0.485 52.617 53.050 0.087 0.000 0.942 50 N CB 1.405 39.928 38.487 0.061 0.000 1.136 50 N HN 0.698 nan 8.380 nan 0.000 0.481 51 D N 2.596 123.036 120.400 0.066 0.000 2.479 51 D HA 0.327 4.967 4.640 0.000 0.000 0.247 51 D C -2.052 174.234 176.300 -0.024 0.000 1.119 51 D CA -2.340 51.672 54.000 0.020 0.000 0.922 51 D CB 1.070 41.945 40.800 0.125 0.000 1.014 51 D HN 0.261 nan 8.370 nan 0.000 0.510 52 P HA -0.009 nan 4.420 nan 0.000 0.229 52 P C 0.369 177.631 177.300 -0.063 0.000 1.150 52 P CA 0.961 64.019 63.100 -0.069 0.000 0.765 52 P CB -0.015 31.624 31.700 -0.101 0.000 0.783 53 A N -0.822 121.918 122.820 -0.134 0.000 2.783 53 A HA -0.261 4.060 4.320 0.000 0.000 0.292 53 A C 0.280 177.833 177.584 -0.052 0.000 1.495 53 A CA 1.073 53.071 52.037 -0.067 0.000 0.787 53 A CB -2.818 16.260 19.000 0.130 0.000 1.017 53 A HN 0.504 nan 8.150 nan 0.000 0.516 54 H N -3.085 115.906 119.070 -0.131 0.000 2.770 54 H HA -0.231 4.326 4.556 0.000 0.000 0.309 54 H C 0.513 175.747 175.328 -0.157 0.000 1.206 54 H CA 1.593 57.454 56.048 -0.312 0.000 1.147 54 H CB -2.081 27.530 29.762 -0.251 0.000 1.422 54 H HN 1.602 nan 8.280 nan 0.000 0.420 55 F N -4.235 115.768 119.950 0.090 0.000 2.737 55 F HA -0.197 4.330 4.527 0.000 0.000 0.288 55 F C 1.399 177.379 175.800 0.301 0.000 0.708 55 F CA -0.067 58.056 58.000 0.205 0.000 1.483 55 F CB -1.938 37.186 39.000 0.207 0.000 1.745 55 F HN 0.549 nan 8.300 nan 0.000 0.354 56 A N 0.313 123.330 122.820 0.329 0.000 2.425 56 A HA 0.644 4.964 4.320 0.000 0.000 0.242 56 A C 1.488 179.264 177.584 0.319 0.000 1.077 56 A CA 0.401 52.571 52.037 0.221 0.000 0.781 56 A CB 0.401 19.462 19.000 0.101 0.000 1.020 56 A HN 0.978 nan 8.150 nan 0.000 0.494 57 A N 1.051 123.968 122.820 0.163 0.000 2.067 57 A HA 0.302 4.622 4.320 0.000 0.000 0.219 57 A C 0.977 178.694 177.584 0.222 0.000 1.158 57 A CA 1.645 53.771 52.037 0.147 0.000 0.661 57 A CB -0.875 18.114 19.000 -0.018 0.000 0.801 57 A HN 1.919 nan 8.150 nan 0.000 0.452 58 V N -2.406 117.604 119.914 0.161 0.000 2.656 58 V HA 0.781 4.901 4.120 0.000 0.000 0.307 58 V C -0.497 175.665 176.094 0.113 0.000 1.051 58 V CA -0.013 62.363 62.300 0.127 0.000 0.893 58 V CB 1.243 33.122 31.823 0.093 0.000 0.999 58 V HN 0.463 nan 8.190 nan 0.000 0.426 59 T N 1.667 116.269 114.554 0.080 0.000 2.887 59 T HA 0.781 5.132 4.350 0.000 0.000 0.292 59 T C -0.774 173.922 174.700 -0.006 0.000 1.087 59 T CA -0.767 61.364 62.100 0.052 0.000 1.009 59 T CB 2.246 71.135 68.868 0.033 0.000 1.203 59 T HN 0.839 nan 8.240 nan 0.000 0.518 60 Q N 0.073 119.840 119.800 -0.055 0.000 2.413 60 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 60 Q C -1.253 174.598 176.000 -0.249 0.000 1.099 60 Q CA -0.805 54.861 55.803 -0.228 0.000 0.814 60 Q CB 2.942 31.423 28.738 -0.428 0.000 1.379 60 Q HN 0.706 nan 8.270 nan 0.000 0.436 61 Q N 1.592 121.194 119.800 -0.330 0.000 2.337 61 Q HA 0.493 4.833 4.340 0.000 0.000 0.266 61 Q C -1.580 174.160 176.000 -0.432 0.000 1.023 61 Q CA -0.501 55.173 55.803 -0.214 0.000 0.829 61 Q CB 1.009 29.708 28.738 -0.065 0.000 1.306 61 Q HN 0.483 nan 8.270 nan 0.000 0.449 62 F N 1.954 121.874 119.950 -0.050 0.000 2.443 62 F HA 0.465 4.993 4.527 0.000 0.000 0.335 62 F C -0.312 175.398 175.800 -0.151 0.000 1.104 62 F CA -0.819 57.123 58.000 -0.097 0.000 1.013 62 F CB 1.673 40.604 39.000 -0.115 0.000 1.136 62 F HN 0.180 nan 8.300 nan 0.000 0.470 63 V N 5.132 125.005 119.914 -0.069 0.000 2.378 63 V HA 0.469 4.589 4.120 0.000 0.000 0.288 63 V C -0.259 175.701 176.094 -0.223 0.000 1.016 63 V CA -0.624 61.484 62.300 -0.320 0.000 0.840 63 V CB 1.294 32.925 31.823 -0.320 0.000 0.994 63 V HN 0.561 nan 8.190 nan 0.000 0.431 64 I N 3.223 123.626 120.570 -0.278 0.000 2.509 64 I HA 0.400 4.570 4.170 0.000 0.000 0.293 64 I C -0.396 175.622 176.117 -0.165 0.000 1.020 64 I CA -0.492 60.703 61.300 -0.174 0.000 1.088 64 I CB 2.172 40.081 38.000 -0.152 0.000 1.267 64 I HN 0.505 nan 8.210 nan 0.000 0.430 65 D N 4.541 124.884 120.400 -0.096 0.000 2.336 65 D HA 0.149 4.789 4.640 0.000 0.000 0.249 65 D C 1.199 177.497 176.300 -0.003 0.000 1.213 65 D CA 0.089 54.061 54.000 -0.048 0.000 0.870 65 D CB 1.616 42.397 40.800 -0.032 0.000 1.076 65 D HN 0.693 nan 8.370 nan 0.000 0.483 66 G N 3.742 112.577 108.800 0.059 0.000 2.422 66 G HA2 -0.312 3.649 3.960 0.000 0.000 0.218 66 G HA3 -0.312 3.649 3.960 0.000 0.000 0.218 66 G C 1.288 176.242 174.900 0.089 0.000 1.146 66 G CA 0.862 46.062 45.100 0.168 0.000 0.769 66 G HN 0.545 nan 8.290 nan 0.000 0.547 67 E N 1.301 121.534 120.200 0.054 0.000 2.023 67 E HA -0.051 4.299 4.350 0.000 0.000 0.196 67 E C 2.556 179.162 176.600 0.010 0.000 1.003 67 E CA 1.875 58.289 56.400 0.024 0.000 0.809 67 E CB -0.664 29.047 29.700 0.018 0.000 0.755 67 E HN 0.288 nan 8.360 nan 0.000 0.449 68 A N -0.723 122.099 122.820 0.004 0.000 2.132 68 A HA 0.341 4.662 4.320 0.000 0.000 0.213 68 A C 1.642 179.218 177.584 -0.013 0.000 1.154 68 A CA 0.856 52.889 52.037 -0.007 0.000 0.753 68 A CB -0.625 18.368 19.000 -0.012 0.000 0.826 68 A HN 0.596 nan 8.150 nan 0.000 0.469 69 G N -0.385 108.410 108.800 -0.008 0.000 2.314 69 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 69 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 69 G C 0.073 174.948 174.900 -0.042 0.000 1.059 69 G CA 0.565 45.651 45.100 -0.024 0.000 0.982 69 G HN 0.705 nan 8.290 nan 0.000 0.505 70 R N -0.103 120.372 120.500 -0.041 0.000 2.437 70 R HA 0.494 4.834 4.340 0.000 0.000 0.310 70 R C 0.241 176.510 176.300 -0.051 0.000 0.955 70 R CA -0.791 55.283 56.100 -0.043 0.000 0.851 70 R CB 1.409 31.689 30.300 -0.033 0.000 1.161 70 R HN 0.088 nan 8.270 nan 0.000 0.446 71 V N 7.289 127.176 119.914 -0.045 0.000 2.450 71 V HA 0.012 4.132 4.120 0.000 0.000 0.281 71 V C 1.455 177.532 176.094 -0.028 0.000 1.019 71 V CA 0.424 62.709 62.300 -0.025 0.000 1.062 71 V CB 0.580 32.416 31.823 0.022 0.000 0.979 71 V HN 0.760 nan 8.190 nan 0.000 0.477 72 I N 1.809 122.351 120.570 -0.048 0.000 4.181 72 I HA 0.694 4.865 4.170 0.000 0.000 0.331 72 I C 0.742 176.827 176.117 -0.052 0.000 1.312 72 I CA 0.336 61.605 61.300 -0.051 0.000 1.146 72 I CB 0.666 38.626 38.000 -0.066 0.000 1.074 72 I HN 0.642 nan 8.210 nan 0.000 0.402 73 G N 1.171 109.936 108.800 -0.059 0.000 2.441 73 G HA2 0.590 4.550 3.960 0.000 0.000 0.294 73 G HA3 0.590 4.550 3.960 0.000 0.000 0.294 73 G C -1.658 173.187 174.900 -0.092 0.000 1.393 73 G CA -0.784 44.276 45.100 -0.068 0.000 0.796 73 G HN 0.040 nan 8.290 nan 0.000 0.494 74 M N -0.133 119.385 119.600 -0.137 0.000 2.520 74 M HA 0.578 5.059 4.480 0.000 0.000 0.283 74 M C -1.343 174.804 176.300 -0.254 0.000 1.237 74 M CA -0.579 54.579 55.300 -0.237 0.000 0.885 74 M CB 3.061 35.481 32.600 -0.300 0.000 1.727 74 M HN 0.358 nan 8.290 nan 0.000 0.468 75 I N 1.317 121.704 120.570 -0.304 0.000 2.466 75 I HA 0.278 4.448 4.170 0.000 0.000 0.289 75 I C -1.009 174.977 176.117 -0.218 0.000 1.026 75 I CA -0.890 60.204 61.300 -0.343 0.000 1.078 75 I CB 2.027 39.669 38.000 -0.596 0.000 1.249 75 I HN 0.526 nan 8.210 nan 0.000 0.429 76 D N 4.846 125.170 120.400 -0.127 0.000 2.424 76 D HA 0.387 5.027 4.640 0.000 0.000 0.244 76 D C 0.261 176.640 176.300 0.133 0.000 1.134 76 D CA 0.497 54.490 54.000 -0.012 0.000 0.881 76 D CB 1.681 42.493 40.800 0.020 0.000 1.191 76 D HN 0.730 nan 8.370 nan 0.000 0.445 77 G N -0.053 108.801 108.800 0.089 0.000 2.630 77 G HA2 0.608 4.568 3.960 0.000 0.000 0.296 77 G HA3 0.608 4.568 3.960 0.000 0.000 0.296 77 G C 0.237 175.165 174.900 0.047 0.000 1.285 77 G CA -0.534 44.596 45.100 0.049 0.000 0.958 77 G HN 0.433 nan 8.290 nan 0.000 0.479 78 G N -0.833 107.968 108.800 0.003 0.000 2.975 78 G HA2 0.407 4.367 3.960 0.000 0.000 0.159 78 G HA3 0.407 4.367 3.960 0.000 0.000 0.159 78 G C -0.647 174.347 174.900 0.158 0.000 1.525 78 G CA -0.569 44.593 45.100 0.104 0.000 1.075 78 G HN 0.448 nan 8.290 nan 0.000 0.574 79 F N 1.193 121.164 119.950 0.035 0.000 2.472 79 F HA 0.406 4.934 4.527 0.000 0.000 0.364 79 F C 0.966 176.746 175.800 -0.033 0.000 1.090 79 F CA -1.175 56.854 58.000 0.049 0.000 1.188 79 F CB -0.281 38.817 39.000 0.163 0.000 1.105 79 F HN 0.246 nan 8.300 nan 0.000 0.536 80 L N 5.770 126.740 121.223 -0.423 0.000 3.854 80 L HA -0.228 4.112 4.340 0.000 0.000 0.460 80 L C -2.216 174.476 176.870 -0.297 0.000 1.228 80 L CA -0.456 54.115 54.840 -0.447 0.000 0.760 80 L CB -1.572 40.039 42.059 -0.746 0.000 1.597 80 L HN 0.432 nan 8.230 nan 0.000 0.852 81 P HA 0.096 nan 4.420 nan 0.000 0.272 81 P C -0.408 176.795 177.300 -0.161 0.000 1.223 81 P CA -0.020 62.926 63.100 -0.256 0.000 0.784 81 P CB 0.526 32.021 31.700 -0.341 0.000 0.923 82 N N 1.944 120.561 118.700 -0.139 0.000 2.558 82 N HA 0.293 5.033 4.740 0.000 0.000 0.242 82 N C -2.395 173.104 175.510 -0.019 0.000 0.979 82 N CA -1.535 51.472 53.050 -0.072 0.000 0.931 82 N CB 0.752 39.200 38.487 -0.065 0.000 1.122 82 N HN 0.344 nan 8.380 nan 0.000 0.508 83 P HA 0.218 nan 4.420 nan 0.000 0.281 83 P C -0.921 176.336 177.300 -0.071 0.000 1.249 83 P CA -0.462 62.645 63.100 0.012 0.000 0.810 83 P CB 1.461 33.155 31.700 -0.011 0.000 1.008 84 V N -0.668 119.202 119.914 -0.073 0.000 2.962 84 V HA 0.674 4.794 4.120 0.000 0.000 0.313 84 V C -0.831 175.130 176.094 -0.222 0.000 1.099 84 V CA -1.036 61.185 62.300 -0.133 0.000 0.971 84 V CB 2.118 33.913 31.823 -0.046 0.000 1.028 84 V HN 0.232 nan 8.190 nan 0.000 0.430 85 V N 2.880 122.636 119.914 -0.263 0.000 2.380 85 V HA 0.719 4.839 4.120 0.000 0.000 0.286 85 V C 0.730 176.641 176.094 -0.306 0.000 1.015 85 V CA -0.129 61.963 62.300 -0.346 0.000 0.834 85 V CB 1.381 32.977 31.823 -0.378 0.000 1.009 85 V HN 1.416 nan 8.190 nan 0.000 0.428 86 A N 3.016 125.526 122.820 -0.516 0.000 2.537 86 A HA 0.123 4.443 4.320 0.000 0.000 0.260 86 A C 1.241 178.693 177.584 -0.219 0.000 1.082 86 A CA 0.049 51.784 52.037 -0.503 0.000 0.765 86 A CB -0.123 18.286 19.000 -0.985 0.000 1.019 86 A HN 0.854 nan 8.150 nan 0.000 0.507 87 D N 2.087 122.430 120.400 -0.095 0.000 2.104 87 D HA -0.207 4.434 4.640 0.000 0.000 0.194 87 D C 1.576 177.872 176.300 -0.006 0.000 0.994 87 D CA 1.920 55.910 54.000 -0.016 0.000 0.830 87 D CB -0.284 40.533 40.800 0.029 0.000 0.959 87 D HN 0.915 nan 8.370 nan 0.000 0.452 88 D N -0.668 119.728 120.400 -0.006 0.000 2.268 88 D HA -0.242 4.399 4.640 0.000 0.000 0.189 88 D C 1.424 177.730 176.300 0.009 0.000 1.010 88 D CA 3.516 57.523 54.000 0.011 0.000 0.862 88 D CB -0.307 40.508 40.800 0.025 0.000 0.943 88 D HN 0.333 nan 8.370 nan 0.000 0.451 89 G N -2.051 106.733 108.800 -0.027 0.000 2.192 89 G HA2 -0.245 3.716 3.960 0.000 0.000 0.193 89 G HA3 -0.245 3.716 3.960 0.000 0.000 0.193 89 G C 1.057 175.977 174.900 0.033 0.000 0.999 89 G CA 0.953 46.056 45.100 0.005 0.000 0.659 89 G HN 0.833 nan 8.290 nan 0.000 0.503 90 S N -0.511 115.218 115.700 0.049 0.000 2.501 90 S HA 0.602 5.072 4.470 0.000 0.000 0.220 90 S C 0.540 175.304 174.600 0.272 0.000 0.997 90 S CA 0.927 59.221 58.200 0.156 0.000 0.919 90 S CB -0.152 63.179 63.200 0.218 0.000 0.778 90 S HN 1.812 nan 8.310 nan 0.000 0.523 91 F N -0.033 119.950 119.950 0.055 0.000 2.719 91 F HA 0.772 5.299 4.527 0.000 0.000 0.309 91 F C -1.482 174.342 175.800 0.039 0.000 1.138 91 F CA -1.961 56.072 58.000 0.055 0.000 0.943 91 F CB 0.782 39.805 39.000 0.037 0.000 1.304 91 F HN 0.076 nan 8.300 nan 0.000 0.445 92 I N 0.582 121.275 120.570 0.204 0.000 3.108 92 I HA 1.083 5.253 4.170 0.000 0.000 0.312 92 I C -0.901 175.398 176.117 0.303 0.000 1.095 92 I CA -1.253 60.072 61.300 0.042 0.000 1.000 92 I CB 2.045 39.993 38.000 -0.086 0.000 1.229 92 I HN 1.153 nan 8.210 nan 0.000 0.454 93 A N 1.391 124.321 122.820 0.184 0.000 2.608 93 A HA 0.778 5.099 4.320 0.000 0.000 0.292 93 A C -1.481 176.200 177.584 0.163 0.000 1.066 93 A CA -0.534 51.620 52.037 0.196 0.000 0.676 93 A CB 1.229 20.383 19.000 0.258 0.000 1.277 93 A HN 1.136 nan 8.150 nan 0.000 0.413 94 H N -0.587 118.582 119.070 0.164 0.000 2.928 94 H HA 0.849 5.405 4.556 0.000 0.000 0.371 94 H C -0.476 174.812 175.328 -0.068 0.000 1.186 94 H CA -0.775 55.300 56.048 0.045 0.000 1.134 94 H CB 2.082 31.878 29.762 0.058 0.000 1.824 94 H HN 1.033 nan 8.280 nan 0.000 0.554 95 A N 1.890 124.704 122.820 -0.009 0.000 2.260 95 A HA 0.503 4.823 4.320 0.000 0.000 0.308 95 A C -0.220 177.084 177.584 -0.465 0.000 1.254 95 A CA -0.226 51.658 52.037 -0.255 0.000 0.874 95 A CB 1.007 19.855 19.000 -0.252 0.000 1.153 95 A HN 0.675 nan 8.150 nan 0.000 0.527 96 S N 1.010 116.251 115.700 -0.765 0.000 2.697 96 S HA 0.895 5.366 4.470 0.000 0.000 0.289 96 S C -0.656 173.459 174.600 -0.809 0.000 1.149 96 S CA -0.310 57.365 58.200 -0.876 0.000 0.850 96 S CB 1.842 64.352 63.200 -1.150 0.000 1.151 96 S HN 0.870 nan 8.310 nan 0.000 0.491 97 T N 1.221 115.544 114.554 -0.385 0.000 2.956 97 T HA 0.667 5.017 4.350 0.000 0.000 0.312 97 T C -1.052 173.648 174.700 0.000 0.000 1.151 97 T CA -0.490 61.510 62.100 -0.168 0.000 1.024 97 T CB 1.301 70.117 68.868 -0.086 0.000 1.140 97 T HN 1.242 nan 8.240 nan 0.000 0.473 98 V N -0.399 119.436 119.914 -0.132 0.000 3.206 98 V HA 0.948 5.068 4.120 0.000 0.000 0.305 98 V C -1.936 173.889 176.094 -0.450 0.000 1.257 98 V CA -1.218 61.050 62.300 -0.054 0.000 1.057 98 V CB 1.933 33.812 31.823 0.093 0.000 1.075 98 V HN 0.766 nan 8.190 nan 0.000 0.443 99 F N -0.154 119.811 119.950 0.025 0.000 2.588 99 F HA 0.619 5.147 4.527 0.000 0.000 0.310 99 F C 1.405 177.198 175.800 -0.011 0.000 1.082 99 F CA -0.054 57.943 58.000 -0.005 0.000 0.929 99 F CB 2.541 41.519 39.000 -0.037 0.000 1.254 99 F HN 0.689 nan 8.300 nan 0.000 0.455 100 S N 0.378 116.158 115.700 0.134 0.000 2.442 100 S HA -0.009 4.461 4.470 0.000 0.000 0.236 100 S C 0.868 175.509 174.600 0.069 0.000 1.007 100 S CA 0.870 59.112 58.200 0.069 0.000 0.965 100 S CB -0.156 63.066 63.200 0.038 0.000 0.773 100 S HN 0.469 nan 8.310 nan 0.000 0.504 101 R N 0.524 121.077 120.500 0.089 0.000 2.681 101 R HA 0.516 4.856 4.340 0.000 0.000 0.277 101 R C 0.029 176.345 176.300 0.027 0.000 1.563 101 R CA -0.309 55.815 56.100 0.041 0.000 1.673 101 R CB -0.775 29.534 30.300 0.016 0.000 1.258 101 R HN 0.351 nan 8.270 nan 0.000 0.650 102 I N -0.111 120.489 120.570 0.050 0.000 4.853 102 I HA -0.494 3.676 4.170 0.000 0.000 0.040 102 I C 1.203 177.310 176.117 -0.017 0.000 0.633 102 I CA 2.544 63.858 61.300 0.024 0.000 0.423 102 I CB -1.232 36.757 38.000 -0.018 0.000 0.450 102 I HN 0.439 nan 8.210 nan 0.000 0.152 103 A N 1.068 123.785 122.820 -0.172 0.000 2.508 103 A HA 0.564 4.885 4.320 0.000 0.000 0.250 103 A C 0.646 177.841 177.584 -0.648 0.000 1.208 103 A CA 0.519 52.263 52.037 -0.488 0.000 0.960 103 A CB -0.022 18.729 19.000 -0.415 0.000 1.099 103 A HN 0.618 nan 8.150 nan 0.000 0.542 104 R N -2.736 117.589 120.500 -0.293 0.000 2.905 104 R HA 0.790 5.131 4.340 0.000 0.000 0.260 104 R C 0.531 176.863 176.300 0.054 0.000 1.086 104 R CA -0.126 55.870 56.100 -0.173 0.000 0.978 104 R CB 0.504 30.724 30.300 -0.132 0.000 1.215 104 R HN 1.111 nan 8.270 nan 0.000 0.480 105 G N 0.614 109.463 108.800 0.081 0.000 2.466 105 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 105 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 105 G C -1.082 173.921 174.900 0.172 0.000 1.237 105 G CA 0.030 45.190 45.100 0.101 0.000 0.954 105 G HN 0.931 nan 8.290 nan 0.000 0.580 106 E N 0.627 120.892 120.200 0.108 0.000 2.299 106 E HA 0.386 4.737 4.350 0.000 0.000 0.272 106 E C 0.772 177.377 176.600 0.008 0.000 1.043 106 E CA -0.371 56.064 56.400 0.058 0.000 0.895 106 E CB 0.335 30.042 29.700 0.011 0.000 1.011 106 E HN 0.593 nan 8.360 nan 0.000 0.432 107 R N 3.276 123.737 120.500 -0.064 0.000 2.265 107 R HA 0.191 4.532 4.340 0.000 0.000 0.314 107 R C -1.081 175.048 176.300 -0.285 0.000 1.053 107 R CA -0.122 55.733 56.100 -0.408 0.000 0.931 107 R CB 0.987 31.099 30.300 -0.314 0.000 1.024 107 R HN 0.403 nan 8.270 nan 0.000 0.457 108 T N 4.234 118.596 114.554 -0.321 0.000 2.791 108 T HA 0.223 4.573 4.350 0.000 0.000 0.288 108 T C -1.198 173.451 174.700 -0.085 0.000 0.999 108 T CA -0.808 61.205 62.100 -0.146 0.000 0.952 108 T CB 1.193 70.010 68.868 -0.085 0.000 0.938 108 T HN 0.516 nan 8.240 nan 0.000 0.444 109 D N 2.828 123.165 120.400 -0.105 0.000 2.175 109 D HA 0.526 5.166 4.640 0.000 0.000 0.248 109 D C -0.432 175.829 176.300 -0.064 0.000 1.047 109 D CA -0.008 53.898 54.000 -0.157 0.000 0.883 109 D CB 1.212 41.865 40.800 -0.244 0.000 1.180 109 D HN 0.640 nan 8.370 nan 0.000 0.438 110 Y N -1.899 118.284 120.300 -0.195 0.000 2.624 110 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 110 Y C -1.700 174.137 175.900 -0.106 0.000 1.155 110 Y CA -1.279 56.737 58.100 -0.140 0.000 1.046 110 Y CB 0.670 39.072 38.460 -0.096 0.000 1.316 110 Y HN 0.079 nan 8.280 nan 0.000 0.457 111 V N 2.640 122.571 119.914 0.028 0.000 2.459 111 V HA 0.427 4.547 4.120 0.000 0.000 0.295 111 V C -0.587 175.586 176.094 0.132 0.000 1.029 111 V CA -0.633 61.685 62.300 0.031 0.000 0.874 111 V CB 1.482 33.311 31.823 0.011 0.000 0.985 111 V HN 0.841 nan 8.190 nan 0.000 0.438 112 E N 2.900 123.171 120.200 0.119 0.000 2.199 112 E HA 0.622 4.973 4.350 0.000 0.000 0.269 112 E C -1.434 174.906 176.600 -0.434 0.000 0.899 112 E CA -0.629 55.652 56.400 -0.198 0.000 0.772 112 E CB 2.703 32.217 29.700 -0.311 0.000 1.155 112 E HN 0.416 nan 8.360 nan 0.000 0.408 113 V N 3.535 123.136 119.914 -0.521 0.000 2.547 113 V HA 0.481 4.601 4.120 0.000 0.000 0.299 113 V C -0.815 174.914 176.094 -0.608 0.000 1.040 113 V CA -0.571 61.506 62.300 -0.372 0.000 0.913 113 V CB 0.726 32.400 31.823 -0.249 0.000 0.992 113 V HN 0.504 nan 8.190 nan 0.000 0.449 114 F N 1.212 121.189 119.950 0.045 0.000 2.551 114 F HA 0.404 4.931 4.527 0.000 0.000 0.316 114 F C 0.236 176.090 175.800 0.090 0.000 1.089 114 F CA -0.880 57.140 58.000 0.033 0.000 0.915 114 F CB 1.337 40.333 39.000 -0.006 0.000 1.186 114 F HN 0.429 nan 8.300 nan 0.000 0.456 115 D N 3.379 123.925 120.400 0.244 0.000 2.425 115 D HA 0.104 4.744 4.640 0.000 0.000 0.247 115 D C -1.890 174.521 176.300 0.185 0.000 1.147 115 D CA -1.306 52.805 54.000 0.186 0.000 0.879 115 D CB 1.802 42.678 40.800 0.126 0.000 1.179 115 D HN 0.192 nan 8.370 nan 0.000 0.456 116 P HA -0.022 nan 4.420 nan 0.000 0.245 116 P C 1.142 178.502 177.300 0.100 0.000 1.206 116 P CA 0.222 63.412 63.100 0.151 0.000 0.781 116 P CB 0.274 32.067 31.700 0.155 0.000 0.994 117 V N -2.748 117.216 119.914 0.083 0.000 3.212 117 V HA 0.047 4.167 4.120 0.000 0.000 0.244 117 V C 2.025 178.146 176.094 0.044 0.000 1.151 117 V CA 1.658 63.990 62.300 0.053 0.000 1.119 117 V CB -1.139 30.710 31.823 0.044 0.000 0.838 117 V HN 0.143 nan 8.190 nan 0.000 0.470 118 T N -2.102 112.487 114.554 0.058 0.000 3.044 118 T HA 0.199 4.549 4.350 0.000 0.000 0.255 118 T C 1.333 176.068 174.700 0.059 0.000 1.073 118 T CA 0.902 63.033 62.100 0.052 0.000 1.125 118 T CB -0.284 68.616 68.868 0.054 0.000 0.908 118 T HN 0.655 nan 8.240 nan 0.000 0.480 119 L N -0.664 120.612 121.223 0.088 0.000 4.759 119 L HA -0.121 4.219 4.340 0.000 0.000 0.419 119 L C -0.118 176.849 176.870 0.162 0.000 1.093 119 L CA -0.023 54.862 54.840 0.076 0.000 1.037 119 L CB -2.107 39.934 42.059 -0.028 0.000 2.095 119 L HN 0.394 nan 8.230 nan 0.000 0.739 120 L N 2.352 123.684 121.223 0.183 0.000 2.349 120 L HA 0.360 4.701 4.340 0.000 0.000 0.275 120 L C -1.511 175.506 176.870 0.245 0.000 1.115 120 L CA -1.564 53.391 54.840 0.191 0.000 0.820 120 L CB 0.682 42.800 42.059 0.099 0.000 1.135 120 L HN -0.207 nan 8.230 nan 0.000 0.445 121 P HA 0.063 nan 4.420 nan 0.000 0.271 121 P C 0.114 177.351 177.300 -0.105 0.000 1.216 121 P CA -0.225 62.807 63.100 -0.113 0.000 0.771 121 P CB 1.106 32.723 31.700 -0.138 0.000 0.864 122 T N -0.265 114.188 114.554 -0.169 0.000 2.978 122 T HA 0.437 4.787 4.350 0.000 0.000 0.248 122 T C 0.607 175.224 174.700 -0.138 0.000 1.018 122 T CA 0.032 62.065 62.100 -0.112 0.000 1.026 122 T CB 0.189 69.006 68.868 -0.086 0.000 1.032 122 T HN 0.486 nan 8.240 nan 0.000 0.485 123 A N 0.946 123.648 122.820 -0.196 0.000 2.374 123 A HA 0.638 4.958 4.320 0.000 0.000 0.305 123 A C -1.538 175.950 177.584 -0.159 0.000 1.053 123 A CA -0.650 51.294 52.037 -0.156 0.000 0.726 123 A CB 1.442 20.352 19.000 -0.150 0.000 1.229 123 A HN 0.240 nan 8.150 nan 0.000 0.431 124 D N 3.143 123.486 120.400 -0.096 0.000 2.461 124 D HA 0.470 5.110 4.640 0.000 0.000 0.240 124 D C -1.068 175.225 176.300 -0.011 0.000 1.094 124 D CA 0.020 53.987 54.000 -0.055 0.000 0.868 124 D CB 0.676 41.424 40.800 -0.087 0.000 1.062 124 D HN 0.455 nan 8.370 nan 0.000 0.530 125 I N 3.028 123.621 120.570 0.038 0.000 2.328 125 I HA 0.199 4.370 4.170 0.000 0.000 0.287 125 I C 0.519 176.682 176.117 0.078 0.000 1.012 125 I CA -0.809 60.524 61.300 0.054 0.000 1.195 125 I CB 1.597 39.636 38.000 0.065 0.000 1.350 125 I HN 0.259 nan 8.210 nan 0.000 0.464 126 E N 7.689 127.915 120.200 0.044 0.000 2.259 126 E HA 0.347 4.697 4.350 0.000 0.000 0.281 126 E C -1.170 175.388 176.600 -0.069 0.000 1.037 126 E CA -0.582 55.825 56.400 0.011 0.000 0.854 126 E CB 0.857 30.545 29.700 -0.021 0.000 1.051 126 E HN 0.547 nan 8.360 nan 0.000 0.409 127 L N 6.740 127.874 121.223 -0.149 0.000 2.278 127 L HA 0.380 4.721 4.340 0.000 0.000 0.287 127 L C -2.034 174.616 176.870 -0.367 0.000 1.072 127 L CA -2.327 52.300 54.840 -0.356 0.000 0.819 127 L CB 0.659 42.502 42.059 -0.360 0.000 1.176 127 L HN 0.498 nan 8.230 nan 0.000 0.435 128 P HA 0.048 nan 4.420 nan 0.000 0.269 128 P C -0.476 176.681 177.300 -0.237 0.000 1.209 128 P CA 0.012 62.918 63.100 -0.323 0.000 0.776 128 P CB 0.381 31.874 31.700 -0.345 0.000 0.876 129 D N 1.387 121.705 120.400 -0.137 0.000 2.837 129 D HA -0.213 4.427 4.640 0.000 0.000 0.230 129 D C 0.107 176.368 176.300 -0.066 0.000 1.152 129 D CA 1.566 55.516 54.000 -0.083 0.000 0.736 129 D CB -1.930 38.833 40.800 -0.062 0.000 1.084 129 D HN 0.698 nan 8.370 nan 0.000 0.429 130 A N -1.536 121.232 122.820 -0.086 0.000 2.519 130 A HA -0.164 4.157 4.320 0.000 0.000 0.297 130 A C -0.853 176.722 177.584 -0.015 0.000 1.472 130 A CA 0.910 52.910 52.037 -0.061 0.000 0.739 130 A CB -0.984 18.000 19.000 -0.026 0.000 1.096 130 A HN 0.343 nan 8.150 nan 0.000 0.414 131 P HA -0.012 nan 4.420 nan 0.000 0.235 131 P C 0.580 177.996 177.300 0.195 0.000 1.177 131 P CA 0.464 63.638 63.100 0.123 0.000 0.785 131 P CB 0.112 31.979 31.700 0.278 0.000 0.885 132 R N 0.087 120.611 120.500 0.040 0.000 2.640 132 R HA 0.103 4.443 4.340 0.000 0.000 0.270 132 R C 0.046 176.469 176.300 0.205 0.000 1.024 132 R CA -0.318 55.819 56.100 0.061 0.000 1.085 132 R CB -0.105 30.117 30.300 -0.130 0.000 0.963 132 R HN 0.038 nan 8.270 nan 0.000 0.426 133 F N 4.427 124.421 119.950 0.072 0.000 2.444 133 F HA 0.186 4.714 4.527 0.000 0.000 0.360 133 F C -0.387 175.391 175.800 -0.036 0.000 1.106 133 F CA -1.109 56.936 58.000 0.074 0.000 1.170 133 F CB 0.215 39.328 39.000 0.189 0.000 1.113 133 F HN 0.280 nan 8.300 nan 0.000 0.521 134 L N 7.989 129.137 121.223 -0.125 0.000 2.295 134 L HA 0.534 4.874 4.340 0.000 0.000 0.288 134 L C -0.364 176.079 176.870 -0.712 0.000 1.079 134 L CA -0.593 54.028 54.840 -0.365 0.000 0.830 134 L CB 0.764 42.778 42.059 -0.075 0.000 1.200 134 L HN 0.460 nan 8.230 nan 0.000 0.438 135 V N 2.261 121.667 119.914 -0.848 0.000 3.077 135 V HA 0.612 4.732 4.120 0.000 0.000 0.299 135 V C 0.296 176.063 176.094 -0.545 0.000 1.276 135 V CA -0.452 61.320 62.300 -0.880 0.000 0.993 135 V CB 2.326 33.264 31.823 -1.475 0.000 1.076 135 V HN 0.737 nan 8.190 nan 0.000 0.434 136 G N 2.566 111.251 108.800 -0.191 0.000 2.368 136 G HA2 0.216 4.176 3.960 0.000 0.000 0.233 136 G HA3 0.216 4.176 3.960 0.000 0.000 0.233 136 G C 0.199 175.147 174.900 0.079 0.000 1.267 136 G CA 0.496 45.740 45.100 0.240 0.000 0.873 136 G HN 0.975 nan 8.290 nan 0.000 0.539 137 T N 3.103 117.867 114.554 0.349 0.000 2.771 137 T HA 0.130 4.480 4.350 0.000 0.000 0.277 137 T C -0.563 174.434 174.700 0.495 0.000 0.919 137 T CA 0.449 62.703 62.100 0.257 0.000 1.163 137 T CB -0.312 68.679 68.868 0.205 0.000 0.876 137 T HN 0.289 nan 8.240 nan 0.000 0.545 138 Y N 4.110 124.446 120.300 0.060 0.000 2.367 138 Y HA 0.300 4.850 4.550 0.000 0.000 0.342 138 Y C -1.591 174.245 175.900 -0.106 0.000 0.979 138 Y CA -3.714 54.277 58.100 -0.183 0.000 1.161 138 Y CB 0.431 38.740 38.460 -0.252 0.000 1.155 138 Y HN 0.453 nan 8.280 nan 0.000 0.503 139 P HA -0.196 nan 4.420 nan 0.000 0.217 139 P C 0.372 177.380 177.300 -0.488 0.000 1.151 139 P CA 2.013 64.942 63.100 -0.285 0.000 0.849 139 P CB 0.064 31.529 31.700 -0.392 0.000 0.787 140 W N -2.337 119.016 121.300 0.088 0.000 3.391 140 W HA 0.223 4.883 4.660 0.000 0.000 0.372 140 W C 1.444 177.919 176.519 -0.072 0.000 1.171 140 W CA -0.211 57.111 57.345 -0.038 0.000 1.862 140 W CB -0.470 28.841 29.460 -0.250 0.000 1.048 140 W HN -0.105 nan 8.180 nan 0.000 0.726 141 M N -0.377 119.280 119.600 0.096 0.000 2.495 141 M HA 0.175 4.656 4.480 0.000 0.000 0.237 141 M C -0.038 176.341 176.300 0.132 0.000 1.131 141 M CA 0.976 56.338 55.300 0.103 0.000 1.032 141 M CB -0.369 32.303 32.600 0.121 0.000 1.513 141 M HN -0.334 nan 8.290 nan 0.000 0.488 142 T N -0.027 114.570 114.554 0.072 0.000 3.071 142 T HA 0.437 4.788 4.350 0.000 0.000 0.311 142 T C -0.822 173.909 174.700 0.053 0.000 1.042 142 T CA -0.431 61.725 62.100 0.093 0.000 1.028 142 T CB 2.134 71.047 68.868 0.074 0.000 1.068 142 T HN -0.075 nan 8.240 nan 0.000 0.451 143 S N 2.611 118.371 115.700 0.100 0.000 2.575 143 S HA 0.537 5.007 4.470 0.000 0.000 0.278 143 S C -0.425 174.286 174.600 0.186 0.000 1.139 143 S CA -0.776 57.526 58.200 0.170 0.000 0.954 143 S CB 1.056 64.428 63.200 0.288 0.000 1.054 143 S HN 0.546 nan 8.310 nan 0.000 0.483 144 L N 2.882 124.230 121.223 0.209 0.000 2.439 144 L HA 0.329 4.669 4.340 0.000 0.000 0.269 144 L C 1.196 178.225 176.870 0.265 0.000 1.179 144 L CA -0.395 54.579 54.840 0.223 0.000 0.828 144 L CB 0.514 42.680 42.059 0.179 0.000 1.106 144 L HN 0.718 nan 8.230 nan 0.000 0.467 145 T N -0.889 113.815 114.554 0.251 0.000 2.868 145 T HA 0.180 4.530 4.350 0.000 0.000 0.292 145 T C -1.892 172.945 174.700 0.227 0.000 1.028 145 T CA -1.613 60.639 62.100 0.255 0.000 1.059 145 T CB 0.956 69.965 68.868 0.235 0.000 0.991 145 T HN 0.369 nan 8.240 nan 0.000 0.531 146 P HA -0.130 nan 4.420 nan 0.000 0.216 146 P C 1.044 178.430 177.300 0.142 0.000 1.153 146 P CA 1.340 64.541 63.100 0.169 0.000 0.858 146 P CB -0.134 31.656 31.700 0.150 0.000 0.789 147 D N -1.870 118.614 120.400 0.139 0.000 2.312 147 D HA 0.040 4.680 4.640 0.000 0.000 0.211 147 D C 1.369 177.773 176.300 0.173 0.000 0.964 147 D CA 0.962 55.040 54.000 0.131 0.000 0.877 147 D CB -1.230 39.633 40.800 0.106 0.000 0.924 147 D HN 0.226 nan 8.370 nan 0.000 0.515 148 G N 0.401 109.329 108.800 0.213 0.000 2.160 148 G HA2 -0.359 3.602 3.960 0.000 0.000 0.244 148 G HA3 -0.359 3.602 3.960 0.000 0.000 0.244 148 G C 0.860 175.941 174.900 0.303 0.000 1.022 148 G CA 0.504 45.801 45.100 0.329 0.000 0.741 148 G HN 0.458 nan 8.290 nan 0.000 0.508 149 K N -0.808 119.705 120.400 0.188 0.000 2.323 149 K HA 0.137 4.458 4.320 0.000 0.000 0.197 149 K C 0.478 177.139 176.600 0.102 0.000 1.043 149 K CA 1.009 57.361 56.287 0.108 0.000 0.997 149 K CB 0.505 33.057 32.500 0.086 0.000 0.807 149 K HN 0.326 nan 8.250 nan 0.000 0.497 150 T N 1.340 115.987 114.554 0.156 0.000 2.928 150 T HA 0.327 4.677 4.350 0.000 0.000 0.296 150 T C -1.350 173.456 174.700 0.177 0.000 1.000 150 T CA -0.620 61.574 62.100 0.155 0.000 0.989 150 T CB 1.980 70.961 68.868 0.188 0.000 1.005 150 T HN 0.030 nan 8.240 nan 0.000 0.442 151 L N 4.849 126.166 121.223 0.156 0.000 2.282 151 L HA 0.701 5.041 4.340 0.000 0.000 0.288 151 L C -1.404 175.548 176.870 0.137 0.000 1.033 151 L CA -0.813 54.128 54.840 0.168 0.000 0.807 151 L CB 0.497 42.663 42.059 0.180 0.000 1.209 151 L HN 0.576 nan 8.230 nan 0.000 0.423 152 L N 5.873 127.143 121.223 0.078 0.000 2.346 152 L HA 0.584 4.924 4.340 0.000 0.000 0.276 152 L C -0.868 176.022 176.870 0.033 0.000 1.006 152 L CA -0.642 54.145 54.840 -0.088 0.000 0.817 152 L CB 1.622 43.482 42.059 -0.331 0.000 1.272 152 L HN 0.563 nan 8.230 nan 0.000 0.421 153 F N 0.833 120.726 119.950 -0.095 0.000 2.578 153 F HA 0.533 5.060 4.527 0.000 0.000 0.311 153 F C -1.031 174.782 175.800 0.022 0.000 1.094 153 F CA -1.217 56.775 58.000 -0.014 0.000 0.923 153 F CB 0.898 39.905 39.000 0.012 0.000 1.230 153 F HN 0.294 nan 8.300 nan 0.000 0.450 154 Y N 3.043 123.388 120.300 0.075 0.000 2.346 154 Y HA 0.322 4.872 4.550 0.000 0.000 0.330 154 Y C -0.162 175.838 175.900 0.166 0.000 1.178 154 Y CA -0.082 58.025 58.100 0.011 0.000 1.331 154 Y CB 0.986 39.481 38.460 0.060 0.000 1.253 154 Y HN 0.857 nan 8.280 nan 0.000 0.529 155 Q N 5.357 124.728 119.800 -0.714 0.000 2.316 155 Q HA 0.214 4.554 4.340 0.000 0.000 0.264 155 Q C -0.735 174.586 176.000 -1.132 0.000 0.987 155 Q CA -0.556 54.919 55.803 -0.547 0.000 0.852 155 Q CB 1.080 29.638 28.738 -0.300 0.000 1.287 155 Q HN 0.878 nan 8.270 nan 0.000 0.448 156 F N 2.162 121.607 119.950 -0.840 0.000 2.343 156 F HA 0.288 4.815 4.527 0.000 0.000 0.286 156 F C 0.374 175.976 175.800 -0.331 0.000 1.057 156 F CA 0.374 57.945 58.000 -0.716 0.000 1.365 156 F CB 0.752 39.100 39.000 -1.086 0.000 1.114 156 F HN 0.446 nan 8.300 nan 0.000 0.545 157 S N 0.729 116.309 115.700 -0.199 0.000 2.526 157 S HA 0.462 4.932 4.470 0.000 0.000 0.293 157 S C -2.061 172.485 174.600 -0.091 0.000 1.092 157 S CA -1.370 56.709 58.200 -0.202 0.000 0.980 157 S CB 1.529 64.732 63.200 0.005 0.000 1.048 157 S HN 0.090 nan 8.310 nan 0.000 0.483 158 P HA 0.343 nan 4.420 nan 0.000 0.249 158 P C -0.209 176.983 177.300 -0.180 0.000 1.229 158 P CA 0.127 63.152 63.100 -0.125 0.000 0.788 158 P CB 0.114 31.772 31.700 -0.070 0.000 1.072 159 A N 0.362 123.051 122.820 -0.220 0.000 2.604 159 A HA 0.624 4.945 4.320 0.000 0.000 0.295 159 A C -3.075 174.329 177.584 -0.299 0.000 1.067 159 A CA -1.719 50.180 52.037 -0.231 0.000 0.683 159 A CB 0.791 19.702 19.000 -0.148 0.000 1.281 159 A HN -0.233 nan 8.150 nan 0.000 0.407 160 P HA 0.378 nan 4.420 nan 0.000 0.261 160 P C -0.230 176.914 177.300 -0.259 0.000 1.183 160 P CA 0.819 63.748 63.100 -0.284 0.000 0.761 160 P CB 0.785 32.407 31.700 -0.131 0.000 0.785 161 A N 2.896 125.476 122.820 -0.399 0.000 2.601 161 A HA 0.641 4.961 4.320 0.000 0.000 0.291 161 A C -1.617 175.751 177.584 -0.360 0.000 1.075 161 A CA -0.516 51.345 52.037 -0.295 0.000 0.671 161 A CB 1.340 20.188 19.000 -0.253 0.000 1.277 161 A HN 0.239 nan 8.150 nan 0.000 0.417 162 V N 0.628 120.351 119.914 -0.320 0.000 2.569 162 V HA 0.673 4.794 4.120 0.000 0.000 0.301 162 V C 0.603 176.334 176.094 -0.605 0.000 1.044 162 V CA -0.025 62.004 62.300 -0.451 0.000 0.874 162 V CB 1.758 33.385 31.823 -0.327 0.000 1.002 162 V HN 1.518 nan 8.190 nan 0.000 0.424 163 G N 2.870 111.015 108.800 -1.091 0.000 2.377 163 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 163 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 163 G C -0.845 173.720 174.900 -0.557 0.000 1.150 163 G CA -0.435 44.137 45.100 -0.879 0.000 0.847 163 G HN 0.567 nan 8.290 nan 0.000 0.501 164 V N 2.240 121.913 119.914 -0.403 0.000 2.357 164 V HA 0.325 4.446 4.120 0.000 0.000 0.284 164 V C -0.111 175.855 176.094 -0.213 0.000 1.018 164 V CA -0.619 61.504 62.300 -0.296 0.000 0.841 164 V CB 1.327 32.981 31.823 -0.282 0.000 0.991 164 V HN 0.531 nan 8.190 nan 0.000 0.437 165 V N 3.219 123.149 119.914 0.028 0.000 2.370 165 V HA 0.358 4.478 4.120 0.000 0.000 0.283 165 V C -0.154 175.978 176.094 0.063 0.000 1.023 165 V CA -0.622 61.738 62.300 0.100 0.000 0.857 165 V CB 1.706 33.667 31.823 0.230 0.000 0.985 165 V HN 0.881 nan 8.190 nan 0.000 0.443 166 D N 4.132 124.550 120.400 0.030 0.000 2.393 166 D HA 0.297 4.937 4.640 0.000 0.000 0.232 166 D C 0.943 177.249 176.300 0.010 0.000 1.192 166 D CA -0.049 53.967 54.000 0.027 0.000 0.882 166 D CB 0.913 41.719 40.800 0.010 0.000 1.038 166 D HN 0.443 nan 8.370 nan 0.000 0.499 167 L N 2.681 123.900 121.223 -0.006 0.000 2.027 167 L HA -0.059 4.282 4.340 0.000 0.000 0.206 167 L C 2.288 179.088 176.870 -0.117 0.000 1.074 167 L CA 0.820 55.606 54.840 -0.089 0.000 0.745 167 L CB -0.403 41.553 42.059 -0.172 0.000 0.898 167 L HN 0.520 nan 8.230 nan 0.000 0.433 168 E N 0.663 120.814 120.200 -0.083 0.000 2.058 168 E HA -0.214 4.137 4.350 0.000 0.000 0.194 168 E C 2.085 178.656 176.600 -0.049 0.000 0.997 168 E CA 1.435 57.793 56.400 -0.070 0.000 0.801 168 E CB -0.150 29.531 29.700 -0.032 0.000 0.746 168 E HN 0.480 nan 8.360 nan 0.000 0.450 169 G N 0.264 109.047 108.800 -0.027 0.000 2.572 169 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 169 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 169 G C 0.208 175.098 174.900 -0.016 0.000 1.133 169 G CA 0.373 45.463 45.100 -0.016 0.000 0.791 169 G HN 0.258 nan 8.290 nan 0.000 0.538 170 K N -0.912 119.473 120.400 -0.026 0.000 3.257 170 K HA -0.099 4.221 4.320 0.000 0.000 0.270 170 K C -0.113 176.496 176.600 0.016 0.000 0.984 170 K CA 0.202 56.477 56.287 -0.020 0.000 0.739 170 K CB -1.719 30.758 32.500 -0.037 0.000 1.351 170 K HN 0.647 nan 8.250 nan 0.000 0.463 171 A N 0.705 123.549 122.820 0.040 0.000 2.549 171 A HA 0.678 4.998 4.320 0.000 0.000 0.297 171 A C -1.099 176.559 177.584 0.123 0.000 1.061 171 A CA -0.860 51.224 52.037 0.079 0.000 0.690 171 A CB 0.923 19.953 19.000 0.050 0.000 1.287 171 A HN 0.274 nan 8.150 nan 0.000 0.402 172 F N 2.085 122.058 119.950 0.037 0.000 2.399 172 F HA 0.499 5.027 4.527 0.000 0.000 0.342 172 F C 0.965 176.797 175.800 0.053 0.000 1.106 172 F CA 0.098 58.135 58.000 0.063 0.000 1.196 172 F CB 1.008 40.049 39.000 0.069 0.000 1.163 172 F HN 0.598 nan 8.300 nan 0.000 0.547 173 K N 4.183 124.038 120.400 -0.908 0.000 2.274 173 K HA 0.211 4.531 4.320 0.000 0.000 0.219 173 K C -0.218 175.953 176.600 -0.714 0.000 1.058 173 K CA 0.330 56.281 56.287 -0.561 0.000 0.920 173 K CB 0.322 32.634 32.500 -0.313 0.000 1.124 173 K HN 0.816 nan 8.250 nan 0.000 0.464 174 R N -0.650 119.259 120.500 -0.986 0.000 2.728 174 R HA 0.333 4.673 4.340 0.000 0.000 0.274 174 R C -1.131 174.996 176.300 -0.289 0.000 1.032 174 R CA -0.783 55.050 56.100 -0.445 0.000 0.866 174 R CB 0.510 30.708 30.300 -0.169 0.000 1.263 174 R HN -0.190 nan 8.270 nan 0.000 0.475 175 M N 2.183 121.785 119.600 0.004 0.000 2.233 175 M HA 0.423 4.903 4.480 0.000 0.000 0.355 175 M C -0.618 175.619 176.300 -0.104 0.000 1.191 175 M CA -0.737 54.538 55.300 -0.042 0.000 1.101 175 M CB 0.903 33.522 32.600 0.030 0.000 1.592 175 M HN 0.540 nan 8.290 nan 0.000 0.461 176 L N 2.779 123.905 121.223 -0.161 0.000 2.296 176 L HA 0.351 4.691 4.340 0.000 0.000 0.286 176 L C -0.201 176.613 176.870 -0.093 0.000 1.023 176 L CA -0.919 53.851 54.840 -0.118 0.000 0.812 176 L CB 1.347 43.320 42.059 -0.143 0.000 1.223 176 L HN 0.497 nan 8.230 nan 0.000 0.421 177 D N 3.149 123.511 120.400 -0.062 0.000 2.382 177 D HA 0.231 4.871 4.640 0.000 0.000 0.259 177 D C 0.021 176.301 176.300 -0.034 0.000 1.224 177 D CA 0.224 54.192 54.000 -0.054 0.000 0.894 177 D CB 1.310 42.085 40.800 -0.041 0.000 1.127 177 D HN 0.238 nan 8.370 nan 0.000 0.487 178 V N 1.092 120.989 119.914 -0.027 0.000 3.096 178 V HA 0.753 4.873 4.120 0.000 0.000 0.319 178 V C -2.343 173.753 176.094 0.003 0.000 1.103 178 V CA -1.690 60.613 62.300 0.004 0.000 1.016 178 V CB 1.753 33.618 31.823 0.071 0.000 1.090 178 V HN 0.294 nan 8.190 nan 0.000 0.449 179 P HA 0.239 nan 4.420 nan 0.000 0.306 179 P C -0.530 176.790 177.300 0.035 0.000 1.309 179 P CA -0.215 62.914 63.100 0.047 0.000 0.759 179 P CB 0.382 32.157 31.700 0.125 0.000 1.314 180 D N -0.588 119.845 120.400 0.055 0.000 2.685 180 D HA 0.035 4.675 4.640 0.000 0.000 0.230 180 D C -0.657 175.714 176.300 0.118 0.000 1.098 180 D CA 0.289 54.336 54.000 0.079 0.000 1.246 180 D CB -1.469 39.416 40.800 0.141 0.000 1.136 180 D HN 0.162 nan 8.370 nan 0.000 0.472 181 c N 1.256 119.823 118.600 -0.056 0.000 3.044 181 c HA 0.675 5.245 4.570 0.000 0.000 0.315 181 c C -0.835 173.002 174.090 -0.422 0.000 1.320 181 c CA -0.972 55.369 56.329 0.020 0.000 1.582 181 c CB 1.104 43.687 42.510 0.122 0.000 2.039 181 c HN 0.350 nan 8.230 nan 0.000 0.466 182 Y N -0.879 119.435 120.300 0.024 0.000 2.513 182 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 182 Y C -0.168 175.810 175.900 0.130 0.000 1.055 182 Y CA -0.088 57.886 58.100 -0.209 0.000 1.020 182 Y CB 0.882 39.343 38.460 0.000 0.000 1.301 182 Y HN 0.997 nan 8.280 nan 0.000 0.453 183 H N 0.669 119.697 119.070 -0.070 0.000 4.802 183 H HA -0.046 4.510 4.556 0.000 0.000 0.266 183 H C -1.606 173.553 175.328 -0.282 0.000 0.545 183 H CA 0.222 56.179 56.048 -0.152 0.000 0.702 183 H CB -0.322 29.315 29.762 -0.209 0.000 0.906 183 H HN 0.617 nan 8.280 nan 0.000 0.310 184 I N 2.265 122.620 120.570 -0.357 0.000 2.500 184 I HA 0.284 4.454 4.170 0.000 0.000 0.286 184 I C -0.827 175.091 176.117 -0.330 0.000 1.063 184 I CA -0.310 60.866 61.300 -0.207 0.000 1.062 184 I CB 0.987 38.862 38.000 -0.207 0.000 1.223 184 I HN 0.250 nan 8.210 nan 0.000 0.435 185 F N 6.900 126.923 119.950 0.121 0.000 2.434 185 F HA 0.444 4.971 4.527 0.000 0.000 0.367 185 F C -2.467 173.369 175.800 0.060 0.000 1.093 185 F CA -2.560 55.254 58.000 -0.311 0.000 1.085 185 F CB 1.048 39.547 39.000 -0.835 0.000 1.322 185 F HN 0.165 nan 8.300 nan 0.000 0.452 186 P HA 0.214 nan 4.420 nan 0.000 0.280 186 P C 0.619 178.193 177.300 0.457 0.000 1.244 186 P CA -0.214 63.169 63.100 0.470 0.000 0.784 186 P CB 1.231 33.176 31.700 0.409 0.000 0.913 187 T N -0.793 114.016 114.554 0.426 0.000 2.959 187 T HA 0.615 4.966 4.350 0.000 0.000 0.254 187 T C 0.474 175.314 174.700 0.233 0.000 1.003 187 T CA 0.045 62.345 62.100 0.334 0.000 0.950 187 T CB 0.216 69.308 68.868 0.373 0.000 1.090 187 T HN 0.498 nan 8.240 nan 0.000 0.503 188 A N 1.329 124.284 122.820 0.225 0.000 2.568 188 A HA 0.758 5.078 4.320 0.000 0.000 0.291 188 A C -2.416 175.250 177.584 0.136 0.000 1.159 188 A CA -1.450 50.672 52.037 0.142 0.000 0.679 188 A CB 0.360 19.410 19.000 0.082 0.000 1.285 188 A HN -0.088 nan 8.150 nan 0.000 0.428 189 P HA -0.069 nan 4.420 nan 0.000 0.219 189 P C 0.123 177.384 177.300 -0.065 0.000 1.146 189 P CA 2.049 65.175 63.100 0.043 0.000 0.808 189 P CB 0.106 31.807 31.700 0.002 0.000 0.779 190 D N -3.825 116.449 120.400 -0.209 0.000 2.563 190 D HA 0.101 4.741 4.640 0.000 0.000 0.237 190 D C -0.371 175.551 176.300 -0.631 0.000 1.282 190 D CA -0.212 53.346 54.000 -0.736 0.000 0.816 190 D CB -0.258 40.202 40.800 -0.566 0.000 1.066 190 D HN -0.125 nan 8.370 nan 0.000 0.501 191 T N 0.327 114.866 114.554 -0.026 0.000 2.956 191 T HA 0.618 4.968 4.350 0.000 0.000 0.312 191 T C -1.224 173.696 174.700 0.366 0.000 1.151 191 T CA -0.777 61.373 62.100 0.084 0.000 1.024 191 T CB 1.603 70.468 68.868 -0.006 0.000 1.140 191 T HN 0.182 nan 8.240 nan 0.000 0.473 192 F N 0.283 120.336 119.950 0.172 0.000 2.693 192 F HA 0.862 5.390 4.527 0.000 0.000 0.309 192 F C -2.197 173.656 175.800 0.088 0.000 1.129 192 F CA -1.656 56.489 58.000 0.243 0.000 0.948 192 F CB 0.719 39.860 39.000 0.235 0.000 1.315 192 F HN 0.406 nan 8.300 nan 0.000 0.447 193 F N 1.643 121.786 119.950 0.322 0.000 2.509 193 F HA 0.861 5.389 4.527 0.000 0.000 0.334 193 F C 0.033 176.126 175.800 0.489 0.000 1.060 193 F CA -1.123 57.030 58.000 0.255 0.000 0.997 193 F CB 1.930 41.033 39.000 0.173 0.000 1.271 193 F HN 0.415 nan 8.300 nan 0.000 0.488 194 M N 0.390 120.342 119.600 0.587 0.000 2.520 194 M HA 0.241 4.721 4.480 0.000 0.000 0.283 194 M C -1.218 175.461 176.300 0.632 0.000 1.237 194 M CA -0.691 54.956 55.300 0.578 0.000 0.885 194 M CB 2.704 35.521 32.600 0.362 0.000 1.727 194 M HN 0.579 nan 8.290 nan 0.000 0.468 195 H N 1.233 120.700 119.070 0.663 0.000 2.527 195 H HA 0.445 5.001 4.556 0.000 0.000 0.321 195 H C -1.419 174.166 175.328 0.429 0.000 1.087 195 H CA -0.355 56.005 56.048 0.521 0.000 1.337 195 H CB 0.982 31.024 29.762 0.466 0.000 1.440 195 H HN 0.784 nan 8.280 nan 0.000 0.490 196 c N 4.735 123.238 118.600 -0.160 0.000 2.325 196 c HA 0.240 4.811 4.570 0.000 0.000 0.370 196 c C 2.147 176.092 174.090 -0.240 0.000 1.217 196 c CA -0.769 55.529 56.329 -0.052 0.000 2.254 196 c CB 1.158 43.746 42.510 0.129 0.000 2.282 196 c HN 0.960 nan 8.230 nan 0.000 0.564 197 R N 0.863 121.375 120.500 0.020 0.000 2.115 197 R HA -0.119 4.221 4.340 0.000 0.000 0.230 197 R C 1.125 177.427 176.300 0.004 0.000 1.111 197 R CA 2.257 58.373 56.100 0.027 0.000 0.976 197 R CB -0.271 30.106 30.300 0.128 0.000 0.870 197 R HN 0.925 nan 8.270 nan 0.000 0.445 198 D N -1.933 118.464 120.400 -0.006 0.000 2.340 198 D HA 0.078 4.719 4.640 0.000 0.000 0.220 198 D C 0.991 177.249 176.300 -0.069 0.000 1.039 198 D CA 0.832 54.821 54.000 -0.018 0.000 0.866 198 D CB 0.582 41.369 40.800 -0.021 0.000 0.913 198 D HN 0.384 nan 8.370 nan 0.000 0.523 199 G N -0.434 108.286 108.800 -0.134 0.000 2.205 199 G HA2 -0.163 3.797 3.960 0.000 0.000 0.180 199 G HA3 -0.163 3.797 3.960 0.000 0.000 0.180 199 G C 0.269 175.053 174.900 -0.194 0.000 1.004 199 G CA 0.084 44.927 45.100 -0.428 0.000 0.670 199 G HN 0.666 nan 8.290 nan 0.000 0.496 200 S N -0.152 115.612 115.700 0.107 0.000 2.713 200 S HA 0.858 5.329 4.470 0.000 0.000 0.283 200 S C 0.059 174.932 174.600 0.454 0.000 1.161 200 S CA -0.901 57.508 58.200 0.348 0.000 0.999 200 S CB 2.072 65.447 63.200 0.292 0.000 1.039 200 S HN 0.531 nan 8.310 nan 0.000 0.548 201 L N 0.937 122.391 121.223 0.385 0.000 2.322 201 L HA 0.706 5.046 4.340 0.000 0.000 0.279 201 L C 0.125 177.108 176.870 0.188 0.000 1.036 201 L CA -0.909 54.136 54.840 0.343 0.000 0.807 201 L CB 1.471 43.714 42.059 0.307 0.000 1.226 201 L HN 0.893 nan 8.230 nan 0.000 0.433 202 A N 3.049 125.928 122.820 0.097 0.000 2.288 202 A HA 0.427 4.747 4.320 0.000 0.000 0.320 202 A C -0.498 176.894 177.584 -0.320 0.000 1.217 202 A CA -0.612 51.293 52.037 -0.221 0.000 0.840 202 A CB 0.881 19.670 19.000 -0.351 0.000 1.179 202 A HN 0.699 nan 8.150 nan 0.000 0.504 203 K N 2.506 122.580 120.400 -0.543 0.000 2.258 203 K HA 0.515 4.835 4.320 0.000 0.000 0.284 203 K C -1.296 174.899 176.600 -0.674 0.000 1.051 203 K CA -0.159 55.561 56.287 -0.945 0.000 0.923 203 K CB 0.724 32.690 32.500 -0.889 0.000 1.046 203 K HN 0.427 nan 8.250 nan 0.000 0.474 204 V N 3.156 122.576 119.914 -0.824 0.000 2.487 204 V HA 0.595 4.715 4.120 0.000 0.000 0.298 204 V C -0.718 175.061 176.094 -0.525 0.000 1.028 204 V CA -0.860 61.019 62.300 -0.703 0.000 0.860 204 V CB 1.409 32.641 31.823 -0.984 0.000 0.991 204 V HN 0.920 nan 8.190 nan 0.000 0.427 205 A N 5.499 128.180 122.820 -0.231 0.000 2.356 205 A HA 1.010 5.330 4.320 0.000 0.000 0.310 205 A C -1.081 176.512 177.584 0.014 0.000 1.075 205 A CA -0.459 51.503 52.037 -0.124 0.000 0.746 205 A CB 1.247 20.137 19.000 -0.183 0.000 1.221 205 A HN 1.083 nan 8.150 nan 0.000 0.443 206 F N 0.432 120.338 119.950 -0.073 0.000 2.591 206 F HA 0.819 5.346 4.527 0.000 0.000 0.309 206 F C 0.342 176.132 175.800 -0.017 0.000 1.098 206 F CA -0.631 57.348 58.000 -0.035 0.000 0.937 206 F CB 0.920 39.926 39.000 0.011 0.000 1.250 206 F HN 0.747 nan 8.300 nan 0.000 0.447 207 G N 0.451 109.280 108.800 0.049 0.000 2.574 207 G HA2 0.439 4.400 3.960 0.000 0.000 0.248 207 G HA3 0.439 4.400 3.960 0.000 0.000 0.248 207 G C 0.222 175.171 174.900 0.081 0.000 1.422 207 G CA -0.142 44.954 45.100 -0.006 0.000 1.051 207 G HN 0.834 nan 8.290 nan 0.000 0.560 208 T N -1.350 113.227 114.554 0.038 0.000 3.065 208 T HA 0.275 4.625 4.350 0.000 0.000 0.252 208 T C 0.620 175.339 174.700 0.032 0.000 1.099 208 T CA 0.501 62.628 62.100 0.044 0.000 1.063 208 T CB 0.229 69.109 68.868 0.020 0.000 0.948 208 T HN 0.404 nan 8.240 nan 0.000 0.506 209 E N 0.384 120.600 120.200 0.027 0.000 2.339 209 E HA 0.535 4.885 4.350 0.000 0.000 0.262 209 E C 0.460 177.073 176.600 0.023 0.000 0.934 209 E CA -0.747 55.665 56.400 0.019 0.000 0.802 209 E CB 2.091 31.797 29.700 0.010 0.000 1.275 209 E HN 0.307 nan 8.360 nan 0.000 0.427 210 G N 0.672 109.481 108.800 0.015 0.000 2.726 210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 210 G C -0.234 174.676 174.900 0.016 0.000 1.352 210 G CA -0.164 44.944 45.100 0.012 0.000 0.906 210 G HN 0.447 nan 8.290 nan 0.000 0.566 211 T N 3.776 118.335 114.554 0.008 0.000 2.867 211 T HA 0.433 4.783 4.350 0.000 0.000 0.297 211 T C -1.102 173.604 174.700 0.009 0.000 0.989 211 T CA 0.219 62.321 62.100 0.004 0.000 1.159 211 T CB 0.751 69.617 68.868 -0.003 0.000 0.928 211 T HN 0.714 nan 8.240 nan 0.000 0.538 212 P HA 0.083 nan 4.420 nan 0.000 0.268 212 P C -0.236 177.050 177.300 -0.024 0.000 1.208 212 P CA -0.281 62.828 63.100 0.016 0.000 0.777 212 P CB 0.676 32.378 31.700 0.003 0.000 0.875 213 E N 1.713 121.886 120.200 -0.045 0.000 2.174 213 E HA 0.377 4.727 4.350 0.000 0.000 0.282 213 E C -0.878 175.644 176.600 -0.129 0.000 0.992 213 E CA -0.544 55.812 56.400 -0.074 0.000 0.803 213 E CB 0.330 29.985 29.700 -0.075 0.000 1.090 213 E HN 0.345 nan 8.360 nan 0.000 0.396 214 I N 4.475 124.972 120.570 -0.122 0.000 2.448 214 I HA 0.186 4.357 4.170 0.000 0.000 0.281 214 I C -0.630 175.387 176.117 -0.167 0.000 1.027 214 I CA -0.690 60.498 61.300 -0.187 0.000 1.111 214 I CB 1.921 39.830 38.000 -0.151 0.000 1.236 214 I HN 0.413 nan 8.210 nan 0.000 0.452 215 T N 3.303 117.718 114.554 -0.230 0.000 2.799 215 T HA 0.393 4.743 4.350 0.000 0.000 0.286 215 T C -0.233 174.332 174.700 -0.225 0.000 0.973 215 T CA -0.588 61.422 62.100 -0.150 0.000 1.035 215 T CB 0.827 69.612 68.868 -0.139 0.000 0.932 215 T HN 0.332 nan 8.240 nan 0.000 0.469 216 H N 2.249 121.302 119.070 -0.028 0.000 2.488 216 H HA 0.288 4.845 4.556 0.000 0.000 0.322 216 H C 1.178 176.520 175.328 0.023 0.000 1.078 216 H CA -0.382 55.672 56.048 0.009 0.000 1.260 216 H CB 1.484 31.258 29.762 0.019 0.000 1.425 216 H HN 0.831 nan 8.280 nan 0.000 0.471 217 T N 1.226 115.858 114.554 0.130 0.000 3.193 217 T HA 0.033 4.383 4.350 0.000 0.000 0.407 217 T C 0.495 175.302 174.700 0.177 0.000 1.146 217 T CA -0.461 61.698 62.100 0.099 0.000 1.085 217 T CB 0.581 69.444 68.868 -0.009 0.000 1.424 217 T HN 0.765 nan 8.240 nan 0.000 0.521 218 E N -0.669 119.666 120.200 0.226 0.000 2.339 218 E HA 0.510 4.860 4.350 0.000 0.000 0.262 218 E C -0.940 175.822 176.600 0.271 0.000 0.934 218 E CA -1.268 55.258 56.400 0.210 0.000 0.802 218 E CB 1.608 31.400 29.700 0.153 0.000 1.275 218 E HN 0.435 nan 8.360 nan 0.000 0.427 219 V N 2.908 122.900 119.914 0.130 0.000 2.409 219 V HA 0.004 4.124 4.120 0.000 0.000 0.270 219 V C 0.339 176.438 176.094 0.008 0.000 1.019 219 V CA 0.651 62.961 62.300 0.017 0.000 1.066 219 V CB -1.562 30.225 31.823 -0.060 0.000 1.021 219 V HN 0.839 nan 8.190 nan 0.000 0.476 220 F N 3.274 123.043 119.950 -0.300 0.000 2.477 220 F HA -0.174 4.353 4.527 0.000 0.000 0.736 220 F C -0.072 175.485 175.800 -0.406 0.000 0.487 220 F CA 1.510 59.210 58.000 -0.500 0.000 0.945 220 F CB -1.071 37.775 39.000 -0.256 0.000 1.756 220 F HN 0.851 nan 8.300 nan 0.000 0.275 221 H N 0.370 119.206 119.070 -0.389 0.000 3.008 221 H HA 0.818 5.374 4.556 0.000 0.000 0.354 221 H C -3.226 171.941 175.328 -0.268 0.000 1.252 221 H CA -1.754 54.056 56.048 -0.396 0.000 1.117 221 H CB 0.626 29.958 29.762 -0.716 0.000 1.857 221 H HN 0.049 nan 8.280 nan 0.000 0.547 222 P HA 0.153 nan 4.420 nan 0.000 0.279 222 P C 0.612 177.876 177.300 -0.059 0.000 1.276 222 P CA -0.506 62.559 63.100 -0.057 0.000 0.801 222 P CB 1.217 32.854 31.700 -0.106 0.000 1.127 223 E N 0.119 120.271 120.200 -0.081 0.000 2.171 223 E HA -0.219 4.131 4.350 0.000 0.000 0.197 223 E C 0.403 176.836 176.600 -0.277 0.000 0.997 223 E CA 1.779 58.129 56.400 -0.082 0.000 0.810 223 E CB -0.127 29.555 29.700 -0.030 0.000 0.738 223 E HN 0.568 nan 8.360 nan 0.000 0.467 224 D N -0.742 119.395 120.400 -0.439 0.000 2.402 224 D HA 0.011 4.652 4.640 0.000 0.000 0.216 224 D C 0.049 175.694 176.300 -1.092 0.000 1.128 224 D CA -0.090 53.415 54.000 -0.825 0.000 0.833 224 D CB -0.123 40.460 40.800 -0.362 0.000 0.971 224 D HN -0.034 nan 8.370 nan 0.000 0.503 225 E N 0.480 120.173 120.200 -0.845 0.000 2.081 225 E HA 0.251 4.601 4.350 0.000 0.000 0.276 225 E C -1.116 174.958 176.600 -0.877 0.000 0.950 225 E CA -0.728 55.235 56.400 -0.728 0.000 0.776 225 E CB 0.386 29.847 29.700 -0.399 0.000 1.094 225 E HN -0.086 nan 8.360 nan 0.000 0.402 226 F N 4.640 124.256 119.950 -0.556 0.000 2.391 226 F HA 0.300 4.827 4.527 0.000 0.000 0.359 226 F C -0.282 175.143 175.800 -0.626 0.000 1.122 226 F CA -0.877 56.676 58.000 -0.744 0.000 1.120 226 F CB 0.589 38.871 39.000 -1.197 0.000 1.142 226 F HN 0.374 nan 8.300 nan 0.000 0.483 227 L N 5.277 126.272 121.223 -0.380 0.000 2.264 227 L HA 0.419 4.760 4.340 0.000 0.000 0.289 227 L C 0.425 177.441 176.870 0.242 0.000 1.044 227 L CA -0.581 54.091 54.840 -0.280 0.000 0.807 227 L CB 0.634 42.026 42.059 -1.112 0.000 1.192 227 L HN 0.498 nan 8.230 nan 0.000 0.425 228 I N 0.187 121.046 120.570 0.481 0.000 3.112 228 I HA 0.066 4.236 4.170 0.000 0.000 0.284 228 I C 0.911 177.200 176.117 0.287 0.000 1.227 228 I CA 0.028 61.578 61.300 0.416 0.000 1.369 228 I CB 0.487 38.687 38.000 0.334 0.000 1.376 228 I HN 0.539 nan 8.210 nan 0.000 0.608 229 N N 1.295 120.023 118.700 0.048 0.000 2.515 229 N HA -0.052 4.688 4.740 0.000 0.000 0.185 229 N C -0.262 174.843 175.510 -0.675 0.000 1.109 229 N CA 0.839 53.643 53.050 -0.409 0.000 0.903 229 N CB -0.317 37.566 38.487 -1.005 0.000 0.969 229 N HN 0.669 nan 8.380 nan 0.000 0.450 230 H N -0.201 118.718 119.070 -0.252 0.000 2.386 230 H HA 0.267 4.823 4.556 0.000 0.000 0.232 230 H C -2.241 173.000 175.328 -0.146 0.000 1.416 230 H CA -1.561 54.389 56.048 -0.163 0.000 1.285 230 H CB 0.563 30.211 29.762 -0.189 0.000 1.625 230 H HN 0.113 nan 8.280 nan 0.000 0.521 231 P HA 0.108 nan 4.420 nan 0.000 0.269 231 P C 0.063 177.363 177.300 -0.001 0.000 1.215 231 P CA -0.198 62.630 63.100 -0.454 0.000 0.780 231 P CB 1.106 32.004 31.700 -1.337 0.000 0.898 232 A N 2.391 125.250 122.820 0.065 0.000 2.340 232 A HA 0.393 4.714 4.320 0.000 0.000 0.268 232 A C -1.060 176.592 177.584 0.113 0.000 1.100 232 A CA -0.113 52.062 52.037 0.231 0.000 0.803 232 A CB -0.075 19.083 19.000 0.264 0.000 1.043 232 A HN 0.610 nan 8.150 nan 0.000 0.488 233 Y N 1.583 121.920 120.300 0.061 0.000 2.317 233 Y HA 0.430 4.981 4.550 0.000 0.000 0.325 233 Y C -0.077 175.821 175.900 -0.004 0.000 1.066 233 Y CA -0.355 57.579 58.100 -0.277 0.000 1.203 233 Y CB 1.608 39.426 38.460 -1.070 0.000 1.127 233 Y HN 0.557 nan 8.280 nan 0.000 0.451 234 S N 5.147 120.545 115.700 -0.504 0.000 2.400 234 S HA 0.108 4.579 4.470 0.000 0.000 0.295 234 S C 0.941 175.077 174.600 -0.774 0.000 1.113 234 S CA -0.194 57.790 58.200 -0.361 0.000 1.064 234 S CB 0.796 63.947 63.200 -0.080 0.000 0.990 234 S HN 0.984 nan 8.310 nan 0.000 0.502 235 Q N 4.072 123.543 119.800 -0.549 0.000 2.187 235 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 235 Q C 1.594 177.487 176.000 -0.177 0.000 0.957 235 Q CA 1.104 56.640 55.803 -0.445 0.000 0.857 235 Q CB 0.084 28.845 28.738 0.038 0.000 0.929 235 Q HN 0.646 nan 8.270 nan 0.000 0.453 236 K N -0.102 120.240 120.400 -0.097 0.000 2.002 236 K HA -0.096 4.224 4.320 0.000 0.000 0.209 236 K C 1.865 178.435 176.600 -0.050 0.000 1.048 236 K CA 1.298 57.564 56.287 -0.034 0.000 0.930 236 K CB -0.107 32.394 32.500 0.001 0.000 0.714 236 K HN 0.146 nan 8.250 nan 0.000 0.438 237 A N 0.296 123.072 122.820 -0.073 0.000 2.209 237 A HA 0.099 4.419 4.320 0.000 0.000 0.212 237 A C 1.421 178.932 177.584 -0.122 0.000 1.158 237 A CA 0.962 52.966 52.037 -0.054 0.000 0.742 237 A CB -0.562 18.456 19.000 0.030 0.000 0.790 237 A HN 0.474 nan 8.150 nan 0.000 0.472 238 G N -0.943 107.738 108.800 -0.198 0.000 2.203 238 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 238 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 238 G C 0.261 175.019 174.900 -0.237 0.000 1.012 238 G CA 0.800 45.782 45.100 -0.197 0.000 0.749 238 G HN 0.801 nan 8.290 nan 0.000 0.512 239 R N -0.372 119.904 120.500 -0.374 0.000 2.460 239 R HA 0.735 5.075 4.340 0.000 0.000 0.303 239 R C -0.402 175.687 176.300 -0.351 0.000 0.968 239 R CA -0.967 54.911 56.100 -0.370 0.000 0.889 239 R CB 0.821 30.821 30.300 -0.499 0.000 1.123 239 R HN 0.194 nan 8.270 nan 0.000 0.455 240 L N 6.002 127.085 121.223 -0.233 0.000 2.366 240 L HA 0.435 4.775 4.340 0.000 0.000 0.266 240 L C -1.185 175.596 176.870 -0.149 0.000 1.010 240 L CA -0.983 53.740 54.840 -0.195 0.000 0.879 240 L CB 1.547 43.408 42.059 -0.330 0.000 1.228 240 L HN 0.484 nan 8.230 nan 0.000 0.439 241 V N 3.979 123.803 119.914 -0.149 0.000 2.455 241 V HA 0.151 4.271 4.120 0.000 0.000 0.273 241 V C -0.431 175.717 176.094 0.090 0.000 1.045 241 V CA -0.230 62.067 62.300 -0.005 0.000 0.976 241 V CB 1.071 32.908 31.823 0.022 0.000 0.993 241 V HN 0.647 nan 8.190 nan 0.000 0.475 242 W N 8.926 130.255 121.300 0.047 0.000 2.483 242 W HA 0.472 5.132 4.660 0.000 0.000 0.291 242 W C -2.849 173.736 176.519 0.109 0.000 0.997 242 W CA -3.025 54.353 57.345 0.054 0.000 1.591 242 W CB 1.590 31.058 29.460 0.014 0.000 1.434 242 W HN 0.446 nan 8.180 nan 0.000 0.420 243 P HA 0.145 nan 4.420 nan 0.000 0.272 243 P C 0.343 177.848 177.300 0.341 0.000 1.230 243 P CA 0.556 63.857 63.100 0.335 0.000 0.788 243 P CB 1.164 33.016 31.700 0.254 0.000 0.949 244 T N -1.325 113.365 114.554 0.226 0.000 2.922 244 T HA 0.262 4.613 4.350 0.000 0.000 0.281 244 T C 0.845 175.702 174.700 0.261 0.000 1.005 244 T CA -0.202 61.991 62.100 0.155 0.000 0.982 244 T CB 0.101 68.984 68.868 0.025 0.000 1.158 244 T HN 0.137 nan 8.240 nan 0.000 0.566 245 Y N 0.948 121.272 120.300 0.040 0.000 2.298 245 Y HA -0.041 4.509 4.550 0.000 0.000 0.287 245 Y C 2.950 178.859 175.900 0.015 0.000 1.164 245 Y CA 1.776 59.887 58.100 0.018 0.000 1.229 245 Y CB -1.311 37.119 38.460 -0.049 0.000 0.977 245 Y HN 0.879 nan 8.280 nan 0.000 0.538 246 T N -4.980 109.668 114.554 0.158 0.000 3.044 246 T HA 0.411 4.762 4.350 0.000 0.000 0.250 246 T C 1.644 176.394 174.700 0.083 0.000 1.081 246 T CA 0.498 62.650 62.100 0.087 0.000 1.040 246 T CB 0.123 69.010 68.868 0.032 0.000 0.962 246 T HN 0.356 nan 8.240 nan 0.000 0.506 247 G N 1.997 110.859 108.800 0.103 0.000 2.131 247 G HA2 -0.244 3.717 3.960 0.000 0.000 0.223 247 G HA3 -0.244 3.717 3.960 0.000 0.000 0.223 247 G C 0.284 175.214 174.900 0.049 0.000 0.990 247 G CA 0.082 45.236 45.100 0.090 0.000 0.671 247 G HN 0.543 nan 8.290 nan 0.000 0.521 248 K N 1.134 121.551 120.400 0.027 0.000 3.077 248 K HA 0.220 4.540 4.320 0.000 0.000 0.269 248 K C 1.417 177.977 176.600 -0.066 0.000 0.973 248 K CA -0.490 55.770 56.287 -0.045 0.000 1.162 248 K CB -0.636 31.813 32.500 -0.085 0.000 1.079 248 K HN 0.556 nan 8.250 nan 0.000 0.456 249 I N 3.474 124.061 120.570 0.028 0.000 3.549 249 I HA -0.268 3.902 4.170 0.000 0.000 0.333 249 I C 0.715 176.865 176.117 0.055 0.000 1.232 249 I CA 1.040 62.395 61.300 0.092 0.000 1.557 249 I CB -0.565 37.489 38.000 0.090 0.000 1.338 249 I HN 0.262 nan 8.210 nan 0.000 0.456 250 H N 6.503 125.655 119.070 0.136 0.000 2.615 250 H HA 0.373 4.929 4.556 0.000 0.000 0.363 250 H C -0.148 175.275 175.328 0.158 0.000 1.148 250 H CA -0.198 55.951 56.048 0.168 0.000 1.401 250 H CB 1.258 31.198 29.762 0.296 0.000 1.461 250 H HN 0.555 nan 8.280 nan 0.000 0.588 251 Q N 1.146 121.088 119.800 0.237 0.000 2.397 251 Q HA 0.505 4.845 4.340 0.000 0.000 0.275 251 Q C -1.265 174.792 176.000 0.095 0.000 1.090 251 Q CA -0.630 55.244 55.803 0.118 0.000 0.809 251 Q CB 2.483 31.247 28.738 0.044 0.000 1.362 251 Q HN 0.425 nan 8.270 nan 0.000 0.431 252 I N 0.767 121.316 120.570 -0.035 0.000 2.607 252 I HA 0.251 4.421 4.170 0.000 0.000 0.290 252 I C -1.352 174.638 176.117 -0.212 0.000 1.129 252 I CA -0.585 60.621 61.300 -0.156 0.000 1.042 252 I CB 2.219 40.050 38.000 -0.282 0.000 1.242 252 I HN 0.470 nan 8.210 nan 0.000 0.421 253 D N 5.746 126.016 120.400 -0.217 0.000 2.329 253 D HA 0.503 5.143 4.640 0.000 0.000 0.232 253 D C 0.044 176.190 176.300 -0.257 0.000 1.088 253 D CA -0.189 53.690 54.000 -0.202 0.000 0.835 253 D CB 1.081 41.798 40.800 -0.138 0.000 1.078 253 D HN 0.531 nan 8.370 nan 0.000 0.495 254 L N 2.880 123.947 121.223 -0.261 0.000 2.766 254 L HA 0.111 4.452 4.340 0.000 0.000 0.242 254 L C 2.105 178.890 176.870 -0.141 0.000 1.136 254 L CA -0.043 54.589 54.840 -0.347 0.000 0.933 254 L CB 0.008 41.702 42.059 -0.608 0.000 1.241 254 L HN 0.435 nan 8.230 nan 0.000 0.522 255 S N -0.461 115.187 115.700 -0.088 0.000 2.419 255 S HA -0.173 4.298 4.470 0.000 0.000 0.235 255 S C 1.805 176.393 174.600 -0.020 0.000 1.019 255 S CA 1.254 59.435 58.200 -0.032 0.000 0.982 255 S CB -0.614 62.562 63.200 -0.039 0.000 0.789 255 S HN 0.488 nan 8.310 nan 0.000 0.490 256 S N 0.985 116.656 115.700 -0.048 0.000 2.805 256 S HA 0.402 4.873 4.470 0.000 0.000 0.230 256 S C 1.752 176.352 174.600 -0.002 0.000 0.968 256 S CA 0.323 58.503 58.200 -0.034 0.000 0.976 256 S CB -1.169 61.993 63.200 -0.062 0.000 0.787 256 S HN 1.169 nan 8.310 nan 0.000 0.533 257 G N 1.081 109.900 108.800 0.032 0.000 2.623 257 G HA2 -0.312 3.648 3.960 0.000 0.000 0.241 257 G HA3 -0.312 3.648 3.960 0.000 0.000 0.241 257 G C -0.033 174.969 174.900 0.169 0.000 1.114 257 G CA 0.842 45.992 45.100 0.083 0.000 0.682 257 G HN 0.567 nan 8.290 nan 0.000 0.524 258 D N -0.083 120.372 120.400 0.091 0.000 2.533 258 D HA 0.676 5.316 4.640 0.000 0.000 0.247 258 D C 0.215 176.461 176.300 -0.091 0.000 1.056 258 D CA 0.345 54.416 54.000 0.119 0.000 1.054 258 D CB 1.592 42.425 40.800 0.055 0.000 1.400 258 D HN 0.675 nan 8.370 nan 0.000 0.533 259 A N 0.967 123.694 122.820 -0.155 0.000 2.362 259 A HA 0.421 4.742 4.320 0.000 0.000 0.276 259 A C -0.298 177.031 177.584 -0.425 0.000 1.153 259 A CA 0.016 51.817 52.037 -0.392 0.000 0.813 259 A CB 0.124 18.836 19.000 -0.480 0.000 1.081 259 A HN 0.331 nan 8.150 nan 0.000 0.507 260 K N 2.568 122.730 120.400 -0.397 0.000 2.483 260 K HA 0.358 4.678 4.320 0.000 0.000 0.256 260 K C -1.396 175.035 176.600 -0.282 0.000 0.961 260 K CA -0.056 56.039 56.287 -0.321 0.000 0.873 260 K CB 1.361 33.764 32.500 -0.163 0.000 1.107 260 K HN 0.642 nan 8.250 nan 0.000 0.432 261 F N 3.953 123.825 119.950 -0.130 0.000 2.571 261 F HA -0.040 4.488 4.527 0.000 0.000 0.390 261 F C 0.755 176.515 175.800 -0.066 0.000 1.043 261 F CA -0.314 57.619 58.000 -0.112 0.000 1.164 261 F CB 0.062 39.013 39.000 -0.082 0.000 1.049 261 F HN 0.223 nan 8.300 nan 0.000 0.552 262 L N 5.050 126.347 121.223 0.122 0.000 2.479 262 L HA 0.343 4.683 4.340 0.000 0.000 0.249 262 L C -1.869 175.038 176.870 0.061 0.000 1.178 262 L CA -2.141 52.737 54.840 0.063 0.000 0.811 262 L CB 0.053 42.127 42.059 0.025 0.000 1.187 262 L HN 0.343 nan 8.230 nan 0.000 0.480 263 P HA 0.040 nan 4.420 nan 0.000 0.264 263 P C -0.959 176.328 177.300 -0.022 0.000 1.193 263 P CA -0.125 62.976 63.100 0.002 0.000 0.763 263 P CB 0.484 32.180 31.700 -0.006 0.000 0.810 264 A N 3.394 126.176 122.820 -0.063 0.000 2.454 264 A HA 0.350 4.670 4.320 0.000 0.000 0.260 264 A C -0.181 177.338 177.584 -0.108 0.000 1.106 264 A CA -0.040 51.915 52.037 -0.137 0.000 0.780 264 A CB 0.024 18.893 19.000 -0.218 0.000 1.044 264 A HN 0.419 nan 8.150 nan 0.000 0.498 265 V N 4.420 124.274 119.914 -0.101 0.000 2.443 265 V HA 0.237 4.358 4.120 0.000 0.000 0.293 265 V C -0.314 175.744 176.094 -0.059 0.000 1.021 265 V CA -0.630 61.633 62.300 -0.062 0.000 0.848 265 V CB 1.628 33.432 31.823 -0.031 0.000 0.998 265 V HN 0.975 nan 8.190 nan 0.000 0.424 266 E N 3.185 123.350 120.200 -0.059 0.000 2.289 266 E HA 0.379 4.729 4.350 0.000 0.000 0.278 266 E C 0.571 177.147 176.600 -0.039 0.000 1.032 266 E CA 0.079 56.451 56.400 -0.047 0.000 0.854 266 E CB 2.128 31.796 29.700 -0.052 0.000 1.046 266 E HN 0.741 nan 8.360 nan 0.000 0.409 267 A N 4.358 127.166 122.820 -0.020 0.000 2.220 267 A HA 0.152 4.472 4.320 0.000 0.000 0.211 267 A C 0.680 178.234 177.584 -0.052 0.000 1.176 267 A CA 0.194 52.215 52.037 -0.026 0.000 0.834 267 A CB 0.311 19.317 19.000 0.010 0.000 0.868 267 A HN 0.471 nan 8.150 nan 0.000 0.488 268 L N 0.829 122.025 121.223 -0.046 0.000 2.334 268 L HA 0.373 4.713 4.340 0.000 0.000 0.276 268 L C 0.843 177.658 176.870 -0.091 0.000 1.014 268 L CA -0.756 54.031 54.840 -0.088 0.000 0.815 268 L CB 1.935 43.971 42.059 -0.039 0.000 1.268 268 L HN 0.295 nan 8.230 nan 0.000 0.428 269 T N -2.594 111.880 114.554 -0.133 0.000 2.748 269 T HA 0.007 4.357 4.350 0.000 0.000 0.304 269 T C 0.902 175.557 174.700 -0.075 0.000 1.041 269 T CA -0.293 61.743 62.100 -0.107 0.000 1.033 269 T CB 0.890 69.682 68.868 -0.127 0.000 0.995 269 T HN 0.723 nan 8.240 nan 0.000 0.536 270 E N 0.345 120.510 120.200 -0.058 0.000 2.204 270 E HA -0.108 4.243 4.350 0.000 0.000 0.194 270 E C 2.235 178.818 176.600 -0.028 0.000 0.989 270 E CA 1.035 57.412 56.400 -0.038 0.000 0.824 270 E CB -0.372 29.307 29.700 -0.035 0.000 0.756 270 E HN 0.816 nan 8.360 nan 0.000 0.477 271 A N 0.668 123.463 122.820 -0.041 0.000 2.021 271 A HA -0.099 4.221 4.320 0.000 0.000 0.216 271 A C 1.822 179.400 177.584 -0.010 0.000 1.163 271 A CA 0.704 52.724 52.037 -0.027 0.000 0.676 271 A CB -0.108 18.868 19.000 -0.041 0.000 0.818 271 A HN 0.164 nan 8.150 nan 0.000 0.453 272 E N -0.160 120.003 120.200 -0.062 0.000 2.028 272 E HA -0.142 4.208 4.350 0.000 0.000 0.191 272 E C 2.233 178.914 176.600 0.134 0.000 0.988 272 E CA 0.858 57.217 56.400 -0.069 0.000 0.799 272 E CB -0.170 29.330 29.700 -0.334 0.000 0.755 272 E HN 0.467 nan 8.360 nan 0.000 0.447 273 R N 0.358 120.898 120.500 0.066 0.000 2.139 273 R HA -0.152 4.188 4.340 0.000 0.000 0.243 273 R C 2.254 178.597 176.300 0.072 0.000 1.145 273 R CA 1.058 57.207 56.100 0.081 0.000 0.976 273 R CB -0.251 30.067 30.300 0.031 0.000 0.866 273 R HN 0.119 nan 8.270 nan 0.000 0.449 274 A N 1.024 123.878 122.820 0.056 0.000 1.872 274 A HA -0.184 4.136 4.320 0.000 0.000 0.214 274 A C 1.805 179.426 177.584 0.063 0.000 1.187 274 A CA 1.520 53.583 52.037 0.044 0.000 0.614 274 A CB -0.404 18.611 19.000 0.025 0.000 0.826 274 A HN 0.163 nan 8.150 nan 0.000 0.442 275 D N -1.156 119.309 120.400 0.107 0.000 2.092 275 D HA 0.039 4.679 4.640 0.000 0.000 0.193 275 D C 1.362 177.712 176.300 0.083 0.000 0.994 275 D CA 2.255 56.328 54.000 0.122 0.000 0.828 275 D CB -0.112 40.827 40.800 0.232 0.000 0.963 275 D HN 0.532 nan 8.370 nan 0.000 0.450 276 G N -1.881 106.995 108.800 0.127 0.000 4.254 276 G HA2 -0.077 3.883 3.960 0.000 0.000 0.221 276 G HA3 -0.077 3.883 3.960 0.000 0.000 0.221 276 G C -0.768 174.147 174.900 0.026 0.000 0.838 276 G CA -0.554 44.561 45.100 0.026 0.000 1.093 276 G HN 0.030 nan 8.290 nan 0.000 0.761 277 W N 1.696 122.972 121.300 -0.039 0.000 2.253 277 W HA 0.743 5.404 4.660 0.000 0.000 0.322 277 W C 0.922 177.430 176.519 -0.019 0.000 1.342 277 W CA 0.024 57.347 57.345 -0.037 0.000 1.218 277 W CB 0.549 29.973 29.460 -0.060 0.000 1.205 277 W HN -0.013 nan 8.180 nan 0.000 0.551 278 R N 4.084 124.702 120.500 0.196 0.000 2.771 278 R HA 0.435 4.775 4.340 0.000 0.000 0.274 278 R C -2.403 173.995 176.300 0.163 0.000 0.987 278 R CA -2.050 54.135 56.100 0.142 0.000 0.908 278 R CB 2.089 32.425 30.300 0.061 0.000 1.213 278 R HN 0.124 nan 8.270 nan 0.000 0.468 279 P HA 0.254 nan 4.420 nan 0.000 0.274 279 P C -0.580 176.795 177.300 0.126 0.000 1.246 279 P CA -0.143 63.051 63.100 0.158 0.000 0.795 279 P CB 1.092 32.887 31.700 0.159 0.000 1.006 280 G N -1.791 107.091 108.800 0.135 0.000 2.579 280 G HA2 0.575 4.535 3.960 0.000 0.000 0.292 280 G HA3 0.575 4.535 3.960 0.000 0.000 0.292 280 G C -0.595 174.385 174.900 0.132 0.000 1.484 280 G CA 0.190 45.359 45.100 0.116 0.000 0.813 280 G HN 0.820 nan 8.290 nan 0.000 0.515 281 G N -0.638 108.244 108.800 0.136 0.000 2.418 281 G HA2 -0.071 3.889 3.960 0.000 0.000 0.206 281 G HA3 -0.071 3.889 3.960 0.000 0.000 0.206 281 G C 0.550 175.592 174.900 0.236 0.000 1.202 281 G CA 0.532 45.740 45.100 0.180 0.000 1.061 281 G HN 1.293 nan 8.290 nan 0.000 0.563 282 W N 0.441 121.704 121.300 -0.061 0.000 4.006 282 W HA 0.285 4.945 4.660 0.000 0.000 0.212 282 W C 0.684 176.972 176.519 -0.386 0.000 2.028 282 W CA 0.723 57.923 57.345 -0.242 0.000 2.379 282 W CB 0.079 29.418 29.460 -0.201 0.000 1.552 282 W HN 0.549 nan 8.180 nan 0.000 0.548 283 Q N 2.571 122.304 119.800 -0.110 0.000 2.641 283 Q HA 0.008 4.348 4.340 0.000 0.000 0.225 283 Q C 0.802 176.874 176.000 0.119 0.000 1.309 283 Q CA 0.185 56.000 55.803 0.021 0.000 0.935 283 Q CB 0.713 29.543 28.738 0.154 0.000 1.557 283 Q HN 0.379 nan 8.270 nan 0.000 0.563 284 Q N 0.284 120.152 119.800 0.113 0.000 2.297 284 Q HA -0.011 4.330 4.340 0.000 0.000 0.204 284 Q C 0.326 176.438 176.000 0.187 0.000 0.962 284 Q CA 0.621 56.516 55.803 0.154 0.000 0.879 284 Q CB 0.573 29.402 28.738 0.151 0.000 0.947 284 Q HN 0.350 nan 8.270 nan 0.000 0.462 285 V N -0.176 119.857 119.914 0.198 0.000 2.638 285 V HA 0.741 4.861 4.120 0.000 0.000 0.306 285 V C -1.585 174.671 176.094 0.269 0.000 1.052 285 V CA -0.611 61.828 62.300 0.231 0.000 0.885 285 V CB 1.696 33.645 31.823 0.210 0.000 0.999 285 V HN 0.098 nan 8.190 nan 0.000 0.424 286 A N 5.399 128.420 122.820 0.334 0.000 2.384 286 A HA 0.902 5.222 4.320 0.000 0.000 0.312 286 A C -1.900 175.988 177.584 0.507 0.000 1.113 286 A CA -0.603 51.654 52.037 0.366 0.000 0.779 286 A CB 1.749 20.912 19.000 0.271 0.000 1.307 286 A HN 1.269 nan 8.150 nan 0.000 0.436 287 Y N 1.222 121.714 120.300 0.319 0.000 2.421 287 Y HA 0.485 5.035 4.550 0.000 0.000 0.339 287 Y C -0.684 175.406 175.900 0.317 0.000 0.996 287 Y CA -0.558 57.725 58.100 0.306 0.000 1.046 287 Y CB 1.396 39.960 38.460 0.173 0.000 1.226 287 Y HN 0.825 nan 8.280 nan 0.000 0.445 288 H N 6.637 125.511 119.070 -0.326 0.000 2.467 288 H HA 0.364 4.921 4.556 0.000 0.000 0.326 288 H C 0.307 175.255 175.328 -0.632 0.000 1.094 288 H CA -0.065 55.837 56.048 -0.244 0.000 1.253 288 H CB 1.720 31.534 29.762 0.087 0.000 1.439 288 H HN 1.015 nan 8.280 nan 0.000 0.479 289 R N 3.294 123.620 120.500 -0.289 0.000 2.048 289 R HA 0.019 4.359 4.340 0.000 0.000 0.224 289 R C 1.946 178.300 176.300 0.090 0.000 1.163 289 R CA 1.267 57.348 56.100 -0.032 0.000 0.956 289 R CB -0.241 30.086 30.300 0.044 0.000 0.849 289 R HN 0.636 nan 8.270 nan 0.000 0.435 290 A N 1.455 124.368 122.820 0.156 0.000 1.851 290 A HA -0.145 4.175 4.320 0.000 0.000 0.216 290 A C 2.144 179.818 177.584 0.149 0.000 1.195 290 A CA 1.564 53.705 52.037 0.174 0.000 0.622 290 A CB -0.912 18.208 19.000 0.199 0.000 0.831 290 A HN 0.383 nan 8.150 nan 0.000 0.444 291 L N -0.643 120.682 121.223 0.170 0.000 2.549 291 L HA -0.054 4.287 4.340 0.000 0.000 0.229 291 L C 0.464 177.302 176.870 -0.052 0.000 1.158 291 L CA 0.604 55.401 54.840 -0.071 0.000 0.842 291 L CB -1.116 40.711 42.059 -0.388 0.000 0.952 291 L HN 0.484 nan 8.230 nan 0.000 0.452 292 D N 1.459 121.849 120.400 -0.016 0.000 2.980 292 D HA -0.211 4.429 4.640 0.000 0.000 0.218 292 D C 0.105 176.319 176.300 -0.143 0.000 1.225 292 D CA 0.733 54.676 54.000 -0.094 0.000 0.804 292 D CB -0.041 40.789 40.800 0.050 0.000 0.906 292 D HN 0.307 nan 8.370 nan 0.000 0.396 293 R N 1.239 121.566 120.500 -0.289 0.000 2.771 293 R HA 0.663 5.004 4.340 0.000 0.000 0.274 293 R C -0.468 175.637 176.300 -0.324 0.000 0.987 293 R CA -1.090 54.834 56.100 -0.293 0.000 0.908 293 R CB 1.485 31.550 30.300 -0.391 0.000 1.213 293 R HN 0.139 nan 8.270 nan 0.000 0.468 294 I N 2.552 122.940 120.570 -0.302 0.000 2.378 294 I HA 0.326 4.496 4.170 0.000 0.000 0.291 294 I C -1.099 174.816 176.117 -0.337 0.000 0.992 294 I CA -0.708 60.529 61.300 -0.105 0.000 1.154 294 I CB 1.069 39.106 38.000 0.062 0.000 1.315 294 I HN 0.409 nan 8.210 nan 0.000 0.448 295 Y N 6.690 127.066 120.300 0.126 0.000 2.335 295 Y HA 0.631 5.181 4.550 0.000 0.000 0.338 295 Y C -0.467 175.515 175.900 0.137 0.000 0.977 295 Y CA -1.044 57.129 58.100 0.121 0.000 1.114 295 Y CB 1.415 39.959 38.460 0.140 0.000 1.182 295 Y HN 0.344 nan 8.280 nan 0.000 0.463 296 L N 4.046 125.413 121.223 0.241 0.000 2.410 296 L HA 0.552 4.893 4.340 0.000 0.000 0.270 296 L C -1.351 175.645 176.870 0.211 0.000 0.983 296 L CA -0.720 54.243 54.840 0.205 0.000 0.822 296 L CB 1.574 43.726 42.059 0.155 0.000 1.285 296 L HN 0.676 nan 8.230 nan 0.000 0.409 297 L N 5.945 127.294 121.223 0.210 0.000 2.418 297 L HA 0.511 4.852 4.340 0.000 0.000 0.274 297 L C -0.362 176.643 176.870 0.224 0.000 1.135 297 L CA -0.174 54.794 54.840 0.213 0.000 0.870 297 L CB 0.835 43.006 42.059 0.187 0.000 1.154 297 L HN 0.635 nan 8.230 nan 0.000 0.462 298 V N 0.616 120.701 119.914 0.286 0.000 3.147 298 V HA 0.780 4.901 4.120 0.000 0.000 0.306 298 V C -1.145 175.203 176.094 0.423 0.000 1.209 298 V CA -0.665 61.837 62.300 0.338 0.000 1.023 298 V CB 2.419 34.464 31.823 0.371 0.000 1.059 298 V HN 0.739 nan 8.190 nan 0.000 0.435 299 D N 0.396 120.974 120.400 0.297 0.000 2.769 299 D HA 0.237 4.877 4.640 0.000 0.000 0.309 299 D C -1.481 174.544 176.300 -0.459 0.000 1.315 299 D CA -0.474 53.479 54.000 -0.078 0.000 0.780 299 D CB 2.205 43.042 40.800 0.061 0.000 1.312 299 D HN 0.811 nan 8.370 nan 0.000 0.437 300 Q N 0.958 120.238 119.800 -0.868 0.000 2.294 300 Q HA 0.488 4.828 4.340 0.000 0.000 0.257 300 Q C -0.520 175.307 176.000 -0.289 0.000 0.955 300 Q CA -0.006 55.395 55.803 -0.670 0.000 0.936 300 Q CB 1.062 29.318 28.738 -0.804 0.000 1.188 300 Q HN 0.223 nan 8.270 nan 0.000 0.420 301 R N 0.823 121.220 120.500 -0.172 0.000 2.680 301 R HA 0.376 4.716 4.340 0.000 0.000 0.269 301 R C -1.187 175.082 176.300 -0.051 0.000 1.026 301 R CA -1.056 54.997 56.100 -0.078 0.000 0.889 301 R CB 1.027 31.308 30.300 -0.032 0.000 1.241 301 R HN 0.464 nan 8.270 nan 0.000 0.463 302 D N 1.134 121.522 120.400 -0.020 0.000 2.363 302 D HA -0.075 4.565 4.640 0.000 0.000 0.240 302 D C 0.489 176.781 176.300 -0.012 0.000 1.236 302 D CA 0.120 54.118 54.000 -0.004 0.000 0.927 302 D CB 1.053 41.874 40.800 0.035 0.000 1.150 302 D HN 0.801 nan 8.370 nan 0.000 0.458 303 E N 0.839 120.991 120.200 -0.079 0.000 2.152 303 E HA -0.160 4.191 4.350 0.000 0.000 0.192 303 E C 0.848 177.329 176.600 -0.199 0.000 0.983 303 E CA 0.642 56.899 56.400 -0.238 0.000 0.818 303 E CB -0.351 29.073 29.700 -0.460 0.000 0.758 303 E HN 0.555 nan 8.360 nan 0.000 0.467 304 W N 1.090 122.475 121.300 0.142 0.000 3.121 304 W HA 0.289 4.949 4.660 0.000 0.000 0.441 304 W C 0.269 176.881 176.519 0.155 0.000 0.878 304 W CA -1.023 56.455 57.345 0.223 0.000 2.101 304 W CB 0.752 30.306 29.460 0.157 0.000 1.067 304 W HN -0.167 nan 8.180 nan 0.000 0.834 305 R N 0.480 121.143 120.500 0.272 0.000 2.727 305 R HA 0.071 4.411 4.340 0.000 0.000 0.410 305 R C 1.269 177.593 176.300 0.041 0.000 1.101 305 R CA -0.066 56.094 56.100 0.100 0.000 1.045 305 R CB -0.937 29.406 30.300 0.072 0.000 1.380 305 R HN 0.487 nan 8.270 nan 0.000 0.587 306 H N -1.201 117.860 119.070 -0.015 0.000 2.548 306 H HA 0.204 4.760 4.556 0.000 0.000 0.268 306 H C 0.328 175.650 175.328 -0.010 0.000 0.975 306 H CA 0.278 56.262 56.048 -0.106 0.000 1.195 306 H CB 0.502 30.013 29.762 -0.417 0.000 1.397 306 H HN 0.020 nan 8.280 nan 0.000 0.572 307 K N 1.626 121.926 120.400 -0.167 0.000 2.358 307 K HA 0.068 4.388 4.320 0.000 0.000 0.197 307 K C 0.433 177.069 176.600 0.060 0.000 1.025 307 K CA 0.246 56.546 56.287 0.021 0.000 1.104 307 K CB 0.753 33.275 32.500 0.036 0.000 0.855 307 K HN 0.325 nan 8.250 nan 0.000 0.531 308 T N -0.652 113.918 114.554 0.026 0.000 2.900 308 T HA 0.371 4.721 4.350 0.000 0.000 0.307 308 T C 0.569 175.308 174.700 0.066 0.000 1.065 308 T CA -0.866 61.256 62.100 0.037 0.000 1.105 308 T CB 1.298 70.180 68.868 0.023 0.000 0.979 308 T HN 0.112 nan 8.240 nan 0.000 0.544 309 A N 2.243 125.100 122.820 0.061 0.000 2.406 309 A HA 0.529 4.849 4.320 0.000 0.000 0.243 309 A C 0.569 178.201 177.584 0.080 0.000 1.082 309 A CA -0.576 51.508 52.037 0.078 0.000 0.786 309 A CB -0.112 18.929 19.000 0.068 0.000 1.029 309 A HN 0.881 nan 8.150 nan 0.000 0.495 310 S N -0.426 115.335 115.700 0.102 0.000 2.536 310 S HA 0.502 4.973 4.470 0.000 0.000 0.298 310 S C 0.425 175.083 174.600 0.097 0.000 1.083 310 S CA -0.702 57.572 58.200 0.125 0.000 0.995 310 S CB 1.719 65.023 63.200 0.174 0.000 1.058 310 S HN 0.626 nan 8.310 nan 0.000 0.488 311 R N 0.387 120.940 120.500 0.088 0.000 2.427 311 R HA 0.329 4.669 4.340 0.000 0.000 0.262 311 R C -1.013 175.043 176.300 -0.407 0.000 0.943 311 R CA 0.265 56.263 56.100 -0.169 0.000 1.081 311 R CB 0.108 30.215 30.300 -0.320 0.000 1.166 311 R HN 0.394 nan 8.270 nan 0.000 0.534 312 F N -0.794 119.254 119.950 0.163 0.000 2.576 312 F HA 0.450 4.977 4.527 0.000 0.000 0.313 312 F C -0.268 175.654 175.800 0.202 0.000 1.078 312 F CA -1.312 56.820 58.000 0.221 0.000 0.921 312 F CB 1.960 41.185 39.000 0.375 0.000 1.232 312 F HN -0.417 nan 8.300 nan 0.000 0.459 313 V N 3.046 123.177 119.914 0.362 0.000 2.409 313 V HA 0.417 4.537 4.120 0.000 0.000 0.290 313 V C -0.855 175.324 176.094 0.142 0.000 1.017 313 V CA -0.924 61.542 62.300 0.276 0.000 0.841 313 V CB 1.739 33.748 31.823 0.310 0.000 1.003 313 V HN 0.586 nan 8.190 nan 0.000 0.426 314 V N 4.153 124.119 119.914 0.085 0.000 2.334 314 V HA 0.633 4.753 4.120 0.000 0.000 0.267 314 V C -0.143 175.901 176.094 -0.083 0.000 1.040 314 V CA -0.527 61.740 62.300 -0.055 0.000 0.866 314 V CB 1.114 32.893 31.823 -0.073 0.000 1.019 314 V HN 0.430 nan 8.190 nan 0.000 0.468 315 V N 7.404 127.198 119.914 -0.200 0.000 2.509 315 V HA 0.654 4.774 4.120 0.000 0.000 0.284 315 V C 0.167 176.101 176.094 -0.267 0.000 1.047 315 V CA -0.242 61.898 62.300 -0.267 0.000 0.952 315 V CB 1.150 32.802 31.823 -0.286 0.000 0.988 315 V HN 1.010 nan 8.190 nan 0.000 0.469 316 L N 1.556 122.605 121.223 -0.291 0.000 2.479 316 L HA 0.785 5.125 4.340 0.000 0.000 0.255 316 L C -0.969 175.787 176.870 -0.191 0.000 1.026 316 L CA -1.023 53.698 54.840 -0.198 0.000 0.842 316 L CB 2.232 44.215 42.059 -0.127 0.000 1.444 316 L HN 0.545 nan 8.230 nan 0.000 0.409 317 D N 1.075 121.400 120.400 -0.124 0.000 2.277 317 D HA 0.510 5.150 4.640 0.000 0.000 0.249 317 D C 1.054 177.335 176.300 -0.031 0.000 1.134 317 D CA 0.245 54.194 54.000 -0.086 0.000 0.863 317 D CB 2.206 42.964 40.800 -0.069 0.000 1.143 317 D HN 0.813 nan 8.370 nan 0.000 0.458 318 A N 4.252 127.083 122.820 0.017 0.000 2.024 318 A HA -0.207 4.114 4.320 0.000 0.000 0.220 318 A C 1.851 179.469 177.584 0.056 0.000 1.164 318 A CA 1.369 53.464 52.037 0.096 0.000 0.643 318 A CB -0.364 18.784 19.000 0.246 0.000 0.806 318 A HN 0.698 nan 8.150 nan 0.000 0.451 319 K N -1.069 119.349 120.400 0.029 0.000 1.995 319 K HA -0.066 4.255 4.320 0.000 0.000 0.207 319 K C 2.275 178.875 176.600 0.001 0.000 1.041 319 K CA 1.815 58.112 56.287 0.016 0.000 0.942 319 K CB -0.325 32.181 32.500 0.008 0.000 0.731 319 K HN 0.640 nan 8.250 nan 0.000 0.439 320 T N -3.226 111.320 114.554 -0.012 0.000 3.039 320 T HA 0.178 4.528 4.350 0.000 0.000 0.250 320 T C 1.203 175.886 174.700 -0.027 0.000 1.052 320 T CA 0.448 62.535 62.100 -0.021 0.000 1.125 320 T CB 0.491 69.343 68.868 -0.027 0.000 0.908 320 T HN 0.346 nan 8.240 nan 0.000 0.473 321 G N 1.346 110.127 108.800 -0.030 0.000 2.303 321 G HA2 -0.172 3.788 3.960 0.000 0.000 0.260 321 G HA3 -0.172 3.788 3.960 0.000 0.000 0.260 321 G C -0.406 174.461 174.900 -0.054 0.000 1.106 321 G CA 0.102 45.180 45.100 -0.038 0.000 0.900 321 G HN 0.840 nan 8.290 nan 0.000 0.495 322 E N -0.411 119.751 120.200 -0.063 0.000 2.222 322 E HA 0.505 4.855 4.350 0.000 0.000 0.267 322 E C 0.588 177.131 176.600 -0.095 0.000 0.884 322 E CA -1.145 55.211 56.400 -0.074 0.000 0.764 322 E CB 1.126 30.788 29.700 -0.064 0.000 1.169 322 E HN 0.368 nan 8.360 nan 0.000 0.413 323 R N 3.749 124.185 120.500 -0.108 0.000 2.570 323 R HA 0.045 4.386 4.340 0.000 0.000 0.277 323 R C 0.473 176.691 176.300 -0.137 0.000 1.039 323 R CA 0.313 56.333 56.100 -0.135 0.000 1.065 323 R CB 0.438 30.648 30.300 -0.148 0.000 0.964 323 R HN 0.621 nan 8.270 nan 0.000 0.428 324 L N 3.237 124.360 121.223 -0.166 0.000 2.470 324 L HA 0.375 4.715 4.340 0.000 0.000 0.219 324 L C 0.300 177.052 176.870 -0.198 0.000 1.071 324 L CA 0.496 55.242 54.840 -0.156 0.000 0.850 324 L CB 0.586 42.557 42.059 -0.146 0.000 1.040 324 L HN 0.762 nan 8.230 nan 0.000 0.475 325 A N -0.300 122.344 122.820 -0.294 0.000 2.601 325 A HA 0.587 4.907 4.320 0.000 0.000 0.291 325 A C -1.451 175.866 177.584 -0.444 0.000 1.075 325 A CA -0.587 51.185 52.037 -0.440 0.000 0.671 325 A CB 1.406 19.909 19.000 -0.828 0.000 1.277 325 A HN -0.088 nan 8.150 nan 0.000 0.417 326 K N 1.284 121.449 120.400 -0.392 0.000 2.545 326 K HA 0.626 4.946 4.320 0.000 0.000 0.252 326 K C -1.908 174.628 176.600 -0.106 0.000 0.948 326 K CA -0.377 55.771 56.287 -0.230 0.000 0.827 326 K CB 0.663 33.083 32.500 -0.133 0.000 1.128 326 K HN 0.436 nan 8.250 nan 0.000 0.429 327 F N 1.908 121.946 119.950 0.147 0.000 2.399 327 F HA 0.333 4.860 4.527 0.000 0.000 0.334 327 F C 0.450 176.342 175.800 0.154 0.000 1.097 327 F CA -0.938 57.137 58.000 0.124 0.000 1.076 327 F CB 1.528 40.572 39.000 0.074 0.000 1.162 327 F HN 0.509 nan 8.300 nan 0.000 0.495 328 E N 1.910 122.274 120.200 0.273 0.000 2.167 328 E HA 0.237 4.588 4.350 0.000 0.000 0.284 328 E C 0.544 177.080 176.600 -0.107 0.000 1.016 328 E CA -0.155 56.200 56.400 -0.073 0.000 0.817 328 E CB 0.778 30.465 29.700 -0.023 0.000 1.080 328 E HN 0.420 nan 8.360 nan 0.000 0.397 329 M N 1.678 121.123 119.600 -0.257 0.000 2.394 329 M HA 0.165 4.645 4.480 0.000 0.000 0.266 329 M C 1.547 177.722 176.300 -0.209 0.000 1.098 329 M CA 1.086 56.289 55.300 -0.161 0.000 1.149 329 M CB -0.818 31.694 32.600 -0.147 0.000 1.369 329 M HN 0.813 nan 8.290 nan 0.000 0.450 330 G N 0.410 109.001 108.800 -0.347 0.000 2.189 330 G HA2 -0.268 3.693 3.960 0.000 0.000 0.267 330 G HA3 -0.268 3.693 3.960 0.000 0.000 0.267 330 G C 0.096 174.566 174.900 -0.716 0.000 0.975 330 G CA 0.967 45.785 45.100 -0.469 0.000 0.644 330 G HN 0.548 nan 8.290 nan 0.000 0.537 331 H N -0.837 118.076 119.070 -0.263 0.000 2.907 331 H HA 0.575 5.132 4.556 0.000 0.000 0.361 331 H C -0.697 174.562 175.328 -0.116 0.000 1.194 331 H CA -1.021 54.879 56.048 -0.246 0.000 1.152 331 H CB 0.952 30.396 29.762 -0.529 0.000 1.867 331 H HN 0.024 nan 8.280 nan 0.000 0.561 332 E N 1.941 122.217 120.200 0.127 0.000 2.029 332 E HA 0.112 4.463 4.350 0.000 0.000 0.276 332 E C -0.413 176.268 176.600 0.135 0.000 1.163 332 E CA 0.032 56.491 56.400 0.098 0.000 0.909 332 E CB 0.243 29.993 29.700 0.084 0.000 1.046 332 E HN 0.262 nan 8.360 nan 0.000 0.406 333 I N 2.915 123.553 120.570 0.113 0.000 2.406 333 I HA 0.171 4.341 4.170 0.000 0.000 0.290 333 I C 0.963 177.154 176.117 0.123 0.000 0.999 333 I CA -0.396 60.986 61.300 0.136 0.000 1.124 333 I CB 1.512 39.586 38.000 0.122 0.000 1.289 333 I HN 0.324 nan 8.210 nan 0.000 0.441 334 D N 2.797 123.270 120.400 0.121 0.000 2.394 334 D HA 0.083 4.723 4.640 0.000 0.000 0.226 334 D C 0.127 176.528 176.300 0.169 0.000 0.990 334 D CA 0.780 54.859 54.000 0.132 0.000 0.902 334 D CB 1.035 41.886 40.800 0.085 0.000 1.038 334 D HN 0.359 nan 8.370 nan 0.000 0.499 335 S N 0.317 116.110 115.700 0.154 0.000 2.521 335 S HA 0.570 5.040 4.470 0.000 0.000 0.295 335 S C -0.201 174.497 174.600 0.163 0.000 1.098 335 S CA -0.712 57.592 58.200 0.173 0.000 0.999 335 S CB 2.145 65.453 63.200 0.180 0.000 1.034 335 S HN 0.144 nan 8.310 nan 0.000 0.483 336 I N 0.860 121.534 120.570 0.173 0.000 2.646 336 I HA 0.803 4.974 4.170 0.000 0.000 0.299 336 I C -0.577 175.653 176.117 0.190 0.000 1.036 336 I CA -0.598 60.805 61.300 0.172 0.000 1.074 336 I CB 2.052 40.147 38.000 0.158 0.000 1.258 336 I HN 0.421 nan 8.210 nan 0.000 0.430 337 N N 2.371 121.196 118.700 0.208 0.000 2.825 337 N HA 0.709 5.450 4.740 0.000 0.000 0.253 337 N C -1.617 173.993 175.510 0.167 0.000 1.426 337 N CA -0.445 52.737 53.050 0.220 0.000 0.851 337 N CB 2.677 41.314 38.487 0.251 0.000 1.470 337 N HN 0.724 nan 8.380 nan 0.000 0.517 338 V N -0.868 119.112 119.914 0.110 0.000 2.769 338 V HA 0.763 4.883 4.120 0.000 0.000 0.312 338 V C 0.312 176.461 176.094 0.091 0.000 1.061 338 V CA -0.913 61.368 62.300 -0.031 0.000 0.931 338 V CB 1.110 32.795 31.823 -0.231 0.000 1.010 338 V HN 0.735 nan 8.190 nan 0.000 0.433 339 S N 2.504 118.210 115.700 0.010 0.000 2.565 339 S HA 0.276 4.746 4.470 0.000 0.000 0.276 339 S C 0.483 175.087 174.600 0.007 0.000 1.326 339 S CA -0.348 57.912 58.200 0.100 0.000 1.045 339 S CB 1.384 64.637 63.200 0.089 0.000 0.918 339 S HN 0.791 nan 8.310 nan 0.000 0.505 340 Q N 1.202 120.986 119.800 -0.027 0.000 2.425 340 Q HA 0.071 4.412 4.340 0.000 0.000 0.204 340 Q C 0.170 176.122 176.000 -0.079 0.000 0.933 340 Q CA 0.357 56.045 55.803 -0.193 0.000 0.939 340 Q CB -0.407 28.258 28.738 -0.121 0.000 1.044 340 Q HN 0.956 nan 8.270 nan 0.000 0.513 341 D N 0.244 120.673 120.400 0.049 0.000 2.371 341 D HA -0.094 4.546 4.640 0.000 0.000 0.242 341 D C 0.857 177.269 176.300 0.185 0.000 1.218 341 D CA -0.042 54.014 54.000 0.092 0.000 0.945 341 D CB 0.539 41.378 40.800 0.066 0.000 1.137 341 D HN 0.197 nan 8.370 nan 0.000 0.464 342 E N -0.690 119.590 120.200 0.133 0.000 2.489 342 E HA -0.040 4.310 4.350 0.000 0.000 0.193 342 E C -0.134 176.498 176.600 0.053 0.000 1.057 342 E CA -0.083 56.391 56.400 0.123 0.000 0.866 342 E CB 0.022 29.771 29.700 0.083 0.000 0.916 342 E HN 0.111 nan 8.360 nan 0.000 0.500 343 K N 2.868 123.298 120.400 0.051 0.000 2.526 343 K HA 0.292 4.613 4.320 0.000 0.000 0.214 343 K C -2.498 174.112 176.600 0.017 0.000 1.088 343 K CA -2.108 54.190 56.287 0.018 0.000 1.058 343 K CB 1.123 33.629 32.500 0.010 0.000 1.653 343 K HN 0.202 nan 8.250 nan 0.000 0.521 344 P HA 0.203 nan 4.420 nan 0.000 0.279 344 P C -0.012 177.236 177.300 -0.086 0.000 1.239 344 P CA -0.453 62.666 63.100 0.032 0.000 0.789 344 P CB 1.079 32.870 31.700 0.151 0.000 0.933 345 L N 2.734 123.847 121.223 -0.184 0.000 2.380 345 L HA 0.203 4.543 4.340 0.000 0.000 0.273 345 L C 0.759 177.345 176.870 -0.474 0.000 1.138 345 L CA -0.838 53.785 54.840 -0.363 0.000 0.832 345 L CB 0.348 42.081 42.059 -0.543 0.000 1.124 345 L HN 0.286 nan 8.230 nan 0.000 0.454 346 L N 4.382 125.388 121.223 -0.361 0.000 2.260 346 L HA 0.304 4.645 4.340 0.000 0.000 0.289 346 L C -0.874 175.845 176.870 -0.253 0.000 1.057 346 L CA 0.076 54.721 54.840 -0.325 0.000 0.811 346 L CB 0.267 42.203 42.059 -0.206 0.000 1.184 346 L HN 0.200 nan 8.230 nan 0.000 0.429 347 Y N 4.555 124.851 120.300 -0.007 0.000 2.425 347 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 347 Y C 0.553 176.482 175.900 0.049 0.000 0.976 347 Y CA -0.720 57.404 58.100 0.038 0.000 1.190 347 Y CB 1.035 39.514 38.460 0.030 0.000 1.136 347 Y HN 0.695 nan 8.280 nan 0.000 0.517 348 A N 5.190 128.164 122.820 0.257 0.000 2.508 348 A HA 0.502 4.822 4.320 0.000 0.000 0.336 348 A C -1.177 176.550 177.584 0.238 0.000 1.360 348 A CA -0.644 51.518 52.037 0.208 0.000 0.841 348 A CB -0.069 19.024 19.000 0.156 0.000 1.136 348 A HN 0.638 nan 8.150 nan 0.000 0.489 349 L N 2.735 124.049 121.223 0.152 0.000 2.281 349 L HA 0.469 4.810 4.340 0.000 0.000 0.285 349 L C 0.462 177.380 176.870 0.081 0.000 1.074 349 L CA 0.360 55.239 54.840 0.065 0.000 0.817 349 L CB 1.330 43.408 42.059 0.032 0.000 1.168 349 L HN 0.449 nan 8.230 nan 0.000 0.434 350 S N 2.802 118.532 115.700 0.050 0.000 2.410 350 S HA 0.232 4.702 4.470 0.000 0.000 0.304 350 S C 1.198 175.783 174.600 -0.026 0.000 1.095 350 S CA -0.291 57.949 58.200 0.067 0.000 1.089 350 S CB 0.579 63.879 63.200 0.167 0.000 0.968 350 S HN 0.870 nan 8.310 nan 0.000 0.480 351 T N 4.614 119.150 114.554 -0.030 0.000 2.684 351 T HA -0.084 4.267 4.350 0.000 0.000 0.267 351 T C 1.999 176.684 174.700 -0.024 0.000 1.036 351 T CA 1.693 63.750 62.100 -0.072 0.000 1.148 351 T CB -0.662 68.142 68.868 -0.107 0.000 0.863 351 T HN 0.758 nan 8.240 nan 0.000 0.436 352 G N 1.206 110.012 108.800 0.011 0.000 2.422 352 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 352 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 352 G C 1.179 176.086 174.900 0.012 0.000 1.140 352 G CA 0.670 45.784 45.100 0.024 0.000 0.775 352 G HN 0.397 nan 8.290 nan 0.000 0.545 353 D N 0.317 120.720 120.400 0.005 0.000 2.348 353 D HA 0.083 4.723 4.640 0.000 0.000 0.211 353 D C 0.751 176.991 176.300 -0.101 0.000 0.998 353 D CA 0.189 54.176 54.000 -0.021 0.000 0.873 353 D CB 0.122 40.937 40.800 0.025 0.000 0.925 353 D HN 0.170 nan 8.370 nan 0.000 0.524 354 K N -0.279 120.050 120.400 -0.119 0.000 3.071 354 K HA -0.130 4.190 4.320 0.000 0.000 0.265 354 K C -0.672 175.757 176.600 -0.286 0.000 1.060 354 K CA 0.634 56.807 56.287 -0.190 0.000 0.767 354 K CB -2.190 30.200 32.500 -0.183 0.000 1.241 354 K HN 0.033 nan 8.250 nan 0.000 0.486 355 T N 0.469 114.824 114.554 -0.332 0.000 2.881 355 T HA 0.509 4.860 4.350 0.000 0.000 0.290 355 T C -1.032 173.301 174.700 -0.611 0.000 1.000 355 T CA -0.825 60.950 62.100 -0.541 0.000 0.978 355 T CB 1.454 69.863 68.868 -0.765 0.000 0.997 355 T HN 0.191 nan 8.240 nan 0.000 0.443 356 L N 4.687 125.605 121.223 -0.508 0.000 2.260 356 L HA 0.502 4.842 4.340 0.000 0.000 0.289 356 L C -1.420 175.224 176.870 -0.377 0.000 1.057 356 L CA -0.383 54.255 54.840 -0.337 0.000 0.811 356 L CB -0.175 41.772 42.059 -0.187 0.000 1.184 356 L HN 0.563 nan 8.230 nan 0.000 0.429 357 Y N 5.724 126.051 120.300 0.045 0.000 2.326 357 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 357 Y C 0.047 176.091 175.900 0.240 0.000 1.023 357 Y CA -0.589 57.575 58.100 0.106 0.000 1.143 357 Y CB 0.699 39.279 38.460 0.200 0.000 1.183 357 Y HN 0.398 nan 8.280 nan 0.000 0.485 358 I N 4.615 125.347 120.570 0.270 0.000 2.330 358 I HA 0.286 4.456 4.170 0.000 0.000 0.289 358 I C -0.038 176.128 176.117 0.082 0.000 1.001 358 I CA -0.340 61.083 61.300 0.205 0.000 1.193 358 I CB 0.499 38.588 38.000 0.148 0.000 1.345 358 I HN 0.647 nan 8.210 nan 0.000 0.461 359 H N 3.805 122.827 119.070 -0.080 0.000 2.676 359 H HA 0.253 4.809 4.556 0.000 0.000 0.352 359 H C -0.866 174.348 175.328 -0.189 0.000 1.193 359 H CA -0.877 55.090 56.048 -0.135 0.000 1.243 359 H CB 2.303 31.959 29.762 -0.177 0.000 1.751 359 H HN 0.513 nan 8.280 nan 0.000 0.567 360 D N 0.586 120.942 120.400 -0.074 0.000 2.317 360 D HA 0.106 4.746 4.640 0.000 0.000 0.252 360 D C 0.711 176.924 176.300 -0.144 0.000 1.174 360 D CA -0.122 53.814 54.000 -0.106 0.000 0.866 360 D CB 1.387 42.130 40.800 -0.096 0.000 1.127 360 D HN 0.642 nan 8.370 nan 0.000 0.467 361 A N 5.005 127.767 122.820 -0.097 0.000 2.019 361 A HA -0.156 4.164 4.320 0.000 0.000 0.219 361 A C 1.881 179.570 177.584 0.175 0.000 1.164 361 A CA 1.003 53.038 52.037 -0.004 0.000 0.644 361 A CB -0.116 18.860 19.000 -0.039 0.000 0.805 361 A HN 0.703 nan 8.150 nan 0.000 0.449 362 E N 0.172 120.428 120.200 0.094 0.000 1.999 362 E HA -0.143 4.208 4.350 0.000 0.000 0.194 362 E C 2.540 179.264 176.600 0.206 0.000 0.995 362 E CA 1.701 58.193 56.400 0.153 0.000 0.825 362 E CB -0.512 29.226 29.700 0.062 0.000 0.777 362 E HN 0.720 nan 8.360 nan 0.000 0.459 363 S N -0.684 115.037 115.700 0.035 0.000 2.428 363 S HA 0.007 4.477 4.470 0.000 0.000 0.230 363 S C 1.759 176.199 174.600 -0.267 0.000 1.014 363 S CA 1.274 59.475 58.200 0.001 0.000 0.957 363 S CB 0.078 63.263 63.200 -0.026 0.000 0.784 363 S HN 0.482 nan 8.310 nan 0.000 0.499 364 G N 1.087 109.439 108.800 -0.745 0.000 2.179 364 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 364 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 364 G C -0.078 174.590 174.900 -0.386 0.000 0.977 364 G CA 0.433 44.728 45.100 -1.342 0.000 0.641 364 G HN 0.865 nan 8.290 nan 0.000 0.533 365 E N 0.959 121.021 120.200 -0.230 0.000 2.437 365 E HA 0.291 4.642 4.350 0.000 0.000 0.263 365 E C 0.375 176.826 176.600 -0.248 0.000 1.030 365 E CA 0.006 56.317 56.400 -0.148 0.000 0.934 365 E CB 0.257 29.889 29.700 -0.114 0.000 0.943 365 E HN 0.446 nan 8.360 nan 0.000 0.444 366 E N 4.139 124.100 120.200 -0.399 0.000 2.194 366 E HA 0.071 4.422 4.350 0.000 0.000 0.284 366 E C 0.291 176.707 176.600 -0.307 0.000 1.035 366 E CA -0.275 55.708 56.400 -0.696 0.000 0.836 366 E CB 0.683 29.982 29.700 -0.669 0.000 1.070 366 E HN 0.632 nan 8.360 nan 0.000 0.401 367 L N 4.667 125.749 121.223 -0.235 0.000 2.145 367 L HA 0.139 4.480 4.340 0.000 0.000 0.201 367 L C 1.273 178.096 176.870 -0.078 0.000 1.075 367 L CA 0.643 55.412 54.840 -0.119 0.000 0.773 367 L CB -0.246 41.762 42.059 -0.085 0.000 0.936 367 L HN 0.571 nan 8.230 nan 0.000 0.451 368 R N -0.909 119.556 120.500 -0.060 0.000 2.781 368 R HA 0.678 5.018 4.340 0.000 0.000 0.268 368 R C -1.239 175.064 176.300 0.006 0.000 1.047 368 R CA -0.527 55.559 56.100 -0.023 0.000 0.925 368 R CB 1.569 31.857 30.300 -0.020 0.000 1.246 368 R HN -0.042 nan 8.270 nan 0.000 0.456 369 S N -0.419 115.269 115.700 -0.019 0.000 2.570 369 S HA 0.627 5.097 4.470 0.000 0.000 0.270 369 S C -1.142 173.378 174.600 -0.134 0.000 1.149 369 S CA -0.744 57.404 58.200 -0.085 0.000 0.837 369 S CB 2.146 65.284 63.200 -0.103 0.000 1.124 369 S HN 0.446 nan 8.310 nan 0.000 0.465 370 V N 3.370 123.159 119.914 -0.209 0.000 2.444 370 V HA 0.602 4.723 4.120 0.000 0.000 0.294 370 V C -0.394 175.516 176.094 -0.307 0.000 1.022 370 V CA -0.762 61.406 62.300 -0.220 0.000 0.850 370 V CB 0.991 32.691 31.823 -0.204 0.000 0.992 370 V HN 1.040 nan 8.190 nan 0.000 0.426 371 N N 2.655 121.193 118.700 -0.269 0.000 2.741 371 N HA 0.380 5.120 4.740 0.000 0.000 0.310 371 N C -0.120 175.205 175.510 -0.308 0.000 1.295 371 N CA -0.980 51.895 53.050 -0.291 0.000 0.893 371 N CB 0.551 38.909 38.487 -0.215 0.000 1.247 371 N HN 0.604 nan 8.380 nan 0.000 0.596 372 Q N -1.086 118.543 119.800 -0.285 0.000 2.478 372 Q HA -0.130 4.210 4.340 0.000 0.000 0.286 372 Q C -0.805 174.913 176.000 -0.470 0.000 1.299 372 Q CA 0.351 55.986 55.803 -0.279 0.000 0.826 372 Q CB -1.926 26.701 28.738 -0.186 0.000 1.199 372 Q HN 0.508 nan 8.270 nan 0.000 0.451 373 L N 0.499 121.352 121.223 -0.617 0.000 2.648 373 L HA 0.369 4.709 4.340 0.000 0.000 0.238 373 L C 1.324 177.869 176.870 -0.542 0.000 1.316 373 L CA 0.396 54.563 54.840 -1.121 0.000 1.241 373 L CB -0.530 40.965 42.059 -0.939 0.000 1.499 373 L HN 0.574 nan 8.230 nan 0.000 0.411 374 G N 0.182 108.835 108.800 -0.246 0.000 2.553 374 G HA2 -0.274 3.687 3.960 0.000 0.000 0.242 374 G HA3 -0.274 3.687 3.960 0.000 0.000 0.242 374 G C 0.404 175.082 174.900 -0.369 0.000 1.277 374 G CA -0.074 44.938 45.100 -0.146 0.000 0.910 374 G HN 0.455 nan 8.290 nan 0.000 0.576 375 H N 0.479 119.543 119.070 -0.010 0.000 2.481 375 H HA 0.344 4.901 4.556 0.000 0.000 0.291 375 H C 1.750 177.006 175.328 -0.120 0.000 1.009 375 H CA 1.297 57.328 56.048 -0.027 0.000 1.282 375 H CB 0.901 30.673 29.762 0.015 0.000 1.457 375 H HN 1.155 nan 8.280 nan 0.000 0.525 376 G N 3.047 111.701 108.800 -0.244 0.000 3.829 376 G HA2 0.203 4.163 3.960 0.000 0.000 0.289 376 G HA3 0.203 4.163 3.960 0.000 0.000 0.289 376 G C -3.033 171.625 174.900 -0.403 0.000 1.274 376 G CA -0.853 43.907 45.100 -0.566 0.000 0.698 376 G HN -0.075 nan 8.290 nan 0.000 0.488 377 P HA 0.144 nan 4.420 nan 0.000 0.271 377 P C -0.237 176.955 177.300 -0.181 0.000 1.216 377 P CA 0.243 63.250 63.100 -0.155 0.000 0.776 377 P CB 2.310 33.935 31.700 -0.124 0.000 0.881 378 Q N 0.815 120.528 119.800 -0.144 0.000 2.360 378 Q HA 0.174 4.514 4.340 0.000 0.000 0.261 378 Q C -0.258 175.796 176.000 0.090 0.000 0.802 378 Q CA 0.177 55.881 55.803 -0.165 0.000 0.983 378 Q CB 1.033 29.465 28.738 -0.510 0.000 1.211 378 Q HN 0.237 nan 8.270 nan 0.000 0.523 379 V N 2.420 122.404 119.914 0.116 0.000 2.378 379 V HA 0.396 4.516 4.120 0.000 0.000 0.288 379 V C -0.534 175.625 176.094 0.109 0.000 1.016 379 V CA -0.481 61.930 62.300 0.185 0.000 0.840 379 V CB 1.446 33.391 31.823 0.204 0.000 0.994 379 V HN 0.164 nan 8.190 nan 0.000 0.431 380 I N 4.409 125.043 120.570 0.107 0.000 2.331 380 I HA 0.516 4.686 4.170 0.000 0.000 0.292 380 I C 0.151 176.309 176.117 0.067 0.000 0.998 380 I CA 0.071 61.403 61.300 0.053 0.000 1.267 380 I CB 1.520 39.548 38.000 0.048 0.000 1.386 380 I HN 0.507 nan 8.210 nan 0.000 0.476 381 T N 3.200 117.786 114.554 0.052 0.000 2.879 381 T HA 0.505 4.856 4.350 0.000 0.000 0.290 381 T C -0.042 174.712 174.700 0.091 0.000 0.993 381 T CA -0.803 61.323 62.100 0.043 0.000 0.975 381 T CB 1.688 70.528 68.868 -0.047 0.000 0.981 381 T HN 0.737 nan 8.240 nan 0.000 0.439 382 T N -0.383 114.231 114.554 0.099 0.000 2.940 382 T HA 0.837 5.187 4.350 0.000 0.000 0.288 382 T C -0.200 174.559 174.700 0.098 0.000 1.045 382 T CA -1.044 61.136 62.100 0.134 0.000 1.018 382 T CB 1.600 70.569 68.868 0.169 0.000 1.151 382 T HN 0.737 nan 8.240 nan 0.000 0.529 383 A N 1.095 123.982 122.820 0.110 0.000 2.290 383 A HA 0.512 4.832 4.320 0.000 0.000 0.310 383 A C -0.038 177.581 177.584 0.060 0.000 1.202 383 A CA -0.631 51.445 52.037 0.065 0.000 0.837 383 A CB 0.299 19.338 19.000 0.064 0.000 1.139 383 A HN 0.849 nan 8.150 nan 0.000 0.509 384 D N 3.324 123.752 120.400 0.047 0.000 2.494 384 D HA 0.287 4.927 4.640 0.000 0.000 0.217 384 D C 0.717 177.035 176.300 0.030 0.000 1.153 384 D CA 0.098 54.118 54.000 0.033 0.000 0.954 384 D CB 0.298 41.120 40.800 0.035 0.000 1.034 384 D HN 0.528 nan 8.370 nan 0.000 0.518 385 M N 0.896 120.515 119.600 0.032 0.000 2.486 385 M HA 0.167 4.647 4.480 0.000 0.000 0.264 385 M C 1.355 177.675 176.300 0.033 0.000 1.125 385 M CA 0.074 55.394 55.300 0.034 0.000 1.144 385 M CB 0.441 33.066 32.600 0.041 0.000 1.353 385 M HN 0.213 nan 8.290 nan 0.000 0.466 386 G N 0.000 108.818 108.800 0.029 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 386 G CA 0.000 45.118 45.100 0.030 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925