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 2guw_1_B DATA FIRST_RESID 8 DATA SEQUENCE LTPEQALDRL EELYEQSVNA LREAIADYVD NGTLPDPHAR LNGLFVYPSL DATA SEQUENCE SVSXXXXXXX XXXXXXXXXX XXXXCYTTTV TRPALFRAYL LEQLNLVYHD DATA SEQUENCE YGAHIAVEAS HHEIPYPYVI DGSALTLDRS MSAGLTRHFP TTELAXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGI WITAETEAPE EAXXXLAWKK DATA SEQUENCE HQMPAWHLVT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLMIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKA DATA SEQUENCE VSGMPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDMESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG D 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.771 176.870 -0.166 0.000 1.165 8 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 8 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 9 T N -0.973 113.442 114.554 -0.231 0.000 2.944 9 T HA 0.528 4.878 4.350 0.000 0.000 0.284 9 T C -2.135 172.290 174.700 -0.457 0.000 1.010 9 T CA -1.946 59.851 62.100 -0.506 0.000 1.025 9 T CB 2.043 70.703 68.868 -0.346 0.000 1.079 9 T HN 0.215 nan 8.240 nan 0.000 0.516 10 P HA -0.167 nan 4.420 nan 0.000 0.216 10 P C 1.439 178.634 177.300 -0.175 0.000 1.167 10 P CA 1.318 64.222 63.100 -0.327 0.000 0.914 10 P CB 0.070 31.606 31.700 -0.273 0.000 0.793 11 E N -0.759 119.355 120.200 -0.143 0.000 2.160 11 E HA -0.239 4.111 4.350 0.000 0.000 0.195 11 E C 2.014 178.575 176.600 -0.064 0.000 0.991 11 E CA 0.998 57.353 56.400 -0.075 0.000 0.810 11 E CB -0.140 29.529 29.700 -0.053 0.000 0.742 11 E HN 0.386 nan 8.360 nan 0.000 0.466 12 Q N -0.743 119.003 119.800 -0.090 0.000 2.212 12 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 12 Q C 2.116 178.085 176.000 -0.052 0.000 0.950 12 Q CA 0.776 56.542 55.803 -0.062 0.000 0.863 12 Q CB 0.115 28.811 28.738 -0.069 0.000 0.944 12 Q HN 0.221 nan 8.270 nan 0.000 0.465 13 A N 1.005 123.779 122.820 -0.077 0.000 1.933 13 A HA -0.148 4.172 4.320 0.000 0.000 0.218 13 A C 2.034 179.604 177.584 -0.024 0.000 1.175 13 A CA 1.002 53.006 52.037 -0.055 0.000 0.628 13 A CB -0.543 18.409 19.000 -0.080 0.000 0.814 13 A HN 0.277 nan 8.150 nan 0.000 0.444 14 L N -0.665 120.543 121.223 -0.026 0.000 2.093 14 L HA -0.148 4.192 4.340 0.000 0.000 0.208 14 L C 1.878 178.760 176.870 0.020 0.000 1.085 14 L CA 1.363 56.205 54.840 0.003 0.000 0.755 14 L CB -0.276 41.785 42.059 0.003 0.000 0.904 14 L HN 0.278 nan 8.230 nan 0.000 0.435 15 D N -0.803 119.603 120.400 0.011 0.000 2.144 15 D HA -0.169 4.471 4.640 0.000 0.000 0.200 15 D C 2.219 178.538 176.300 0.032 0.000 0.978 15 D CA 0.802 54.815 54.000 0.022 0.000 0.833 15 D CB 0.004 40.811 40.800 0.010 0.000 0.961 15 D HN 0.157 nan 8.370 nan 0.000 0.470 16 R N 0.221 120.735 120.500 0.023 0.000 2.073 16 R HA -0.004 4.336 4.340 0.000 0.000 0.229 16 R C 2.325 178.659 176.300 0.057 0.000 1.120 16 R CA 0.559 56.678 56.100 0.033 0.000 0.967 16 R CB -0.245 30.066 30.300 0.018 0.000 0.862 16 R HN 0.147 nan 8.270 nan 0.000 0.436 17 L N 0.788 122.045 121.223 0.056 0.000 2.012 17 L HA -0.215 4.125 4.340 0.000 0.000 0.210 17 L C 2.419 179.371 176.870 0.136 0.000 1.073 17 L CA 1.710 56.601 54.840 0.084 0.000 0.748 17 L CB -0.479 41.613 42.059 0.055 0.000 0.891 17 L HN 0.323 nan 8.230 nan 0.000 0.431 18 E N -0.184 120.086 120.200 0.117 0.000 2.007 18 E HA -0.290 4.060 4.350 0.000 0.000 0.194 18 E C 2.054 178.754 176.600 0.165 0.000 0.999 18 E CA 1.470 57.964 56.400 0.156 0.000 0.811 18 E CB -0.164 29.601 29.700 0.108 0.000 0.762 18 E HN 0.331 nan 8.360 nan 0.000 0.450 19 E N 1.070 121.333 120.200 0.104 0.000 2.114 19 E HA -0.217 4.133 4.350 0.000 0.000 0.199 19 E C 1.923 178.573 176.600 0.083 0.000 1.008 19 E CA 0.901 57.348 56.400 0.078 0.000 0.810 19 E CB -0.244 29.487 29.700 0.051 0.000 0.739 19 E HN 0.080 nan 8.360 nan 0.000 0.456 20 L N -0.298 120.987 121.223 0.102 0.000 2.027 20 L HA -0.098 4.242 4.340 0.000 0.000 0.206 20 L C 2.214 179.169 176.870 0.141 0.000 1.074 20 L CA 1.859 56.760 54.840 0.102 0.000 0.745 20 L CB -1.196 40.925 42.059 0.104 0.000 0.898 20 L HN 0.335 nan 8.230 nan 0.000 0.433 21 Y N 0.619 120.966 120.300 0.079 0.000 2.145 21 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 21 Y C 2.657 178.608 175.900 0.084 0.000 1.145 21 Y CA 2.241 60.402 58.100 0.102 0.000 1.148 21 Y CB -0.302 38.234 38.460 0.126 0.000 0.981 21 Y HN 0.435 nan 8.280 nan 0.000 0.507 22 E N -0.238 119.956 120.200 -0.011 0.000 2.110 22 E HA -0.319 4.031 4.350 0.000 0.000 0.193 22 E C 2.322 178.865 176.600 -0.095 0.000 0.988 22 E CA 1.364 57.703 56.400 -0.102 0.000 0.804 22 E CB -0.262 29.459 29.700 0.035 0.000 0.745 22 E HN 0.719 nan 8.360 nan 0.000 0.458 23 Q N -0.038 119.743 119.800 -0.032 0.000 2.061 23 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 23 Q C 2.258 178.239 176.000 -0.032 0.000 0.984 23 Q CA 1.891 57.682 55.803 -0.019 0.000 0.846 23 Q CB -0.083 28.657 28.738 0.004 0.000 0.902 23 Q HN 0.159 nan 8.270 nan 0.000 0.421 24 S N -0.728 114.943 115.700 -0.048 0.000 2.368 24 S HA -0.104 4.366 4.470 0.000 0.000 0.224 24 S C 1.895 176.470 174.600 -0.042 0.000 1.029 24 S CA 1.048 59.237 58.200 -0.019 0.000 0.988 24 S CB -0.128 63.069 63.200 -0.006 0.000 0.838 24 S HN 0.277 nan 8.310 nan 0.000 0.462 25 V N 2.600 122.380 119.914 -0.222 0.000 2.233 25 V HA -0.261 3.859 4.120 0.000 0.000 0.247 25 V C 1.905 177.965 176.094 -0.058 0.000 1.050 25 V CA 2.053 64.228 62.300 -0.208 0.000 1.010 25 V CB -0.999 30.595 31.823 -0.382 0.000 0.637 25 V HN 0.535 nan 8.190 nan 0.000 0.444 26 N N 0.115 118.784 118.700 -0.053 0.000 2.149 26 N HA -0.197 4.543 4.740 0.000 0.000 0.188 26 N C 1.918 177.458 175.510 0.050 0.000 1.019 26 N CA 1.194 54.243 53.050 -0.001 0.000 0.857 26 N CB -0.301 38.181 38.487 -0.008 0.000 0.997 26 N HN 0.514 nan 8.380 nan 0.000 0.426 27 A N 1.256 124.119 122.820 0.073 0.000 1.883 27 A HA -0.144 4.176 4.320 0.000 0.000 0.217 27 A C 2.135 179.895 177.584 0.294 0.000 1.186 27 A CA 1.111 53.225 52.037 0.130 0.000 0.624 27 A CB -0.695 18.347 19.000 0.070 0.000 0.822 27 A HN 0.242 nan 8.150 nan 0.000 0.444 28 L N -0.179 121.265 121.223 0.370 0.000 2.056 28 L HA -0.084 4.256 4.340 0.000 0.000 0.207 28 L C 2.440 179.381 176.870 0.120 0.000 1.078 28 L CA 1.863 56.889 54.840 0.311 0.000 0.749 28 L CB -0.676 41.414 42.059 0.053 0.000 0.901 28 L HN 0.357 nan 8.230 nan 0.000 0.433 29 R N -0.232 120.306 120.500 0.063 0.000 2.091 29 R HA -0.179 4.161 4.340 0.000 0.000 0.238 29 R C 2.283 178.602 176.300 0.032 0.000 1.136 29 R CA 1.749 57.858 56.100 0.015 0.000 0.959 29 R CB -0.800 29.506 30.300 0.009 0.000 0.856 29 R HN 0.627 nan 8.270 nan 0.000 0.437 30 E N 1.113 121.357 120.200 0.074 0.000 2.031 30 E HA -0.110 4.240 4.350 0.000 0.000 0.193 30 E C 2.030 178.706 176.600 0.126 0.000 0.994 30 E CA 1.246 57.695 56.400 0.082 0.000 0.800 30 E CB -0.828 28.920 29.700 0.080 0.000 0.752 30 E HN 0.491 nan 8.360 nan 0.000 0.447 31 A N 0.422 123.373 122.820 0.218 0.000 1.986 31 A HA -0.069 4.251 4.320 0.000 0.000 0.220 31 A C 2.475 180.253 177.584 0.324 0.000 1.171 31 A CA 1.665 53.902 52.037 0.332 0.000 0.640 31 A CB -0.514 18.827 19.000 0.568 0.000 0.811 31 A HN 0.545 nan 8.150 nan 0.000 0.451 32 I N -0.758 119.871 120.570 0.099 0.000 2.439 32 I HA -0.210 3.960 4.170 0.000 0.000 0.251 32 I C 2.889 178.985 176.117 -0.036 0.000 1.139 32 I CA 0.847 62.019 61.300 -0.214 0.000 1.438 32 I CB -0.278 37.459 38.000 -0.439 0.000 1.085 32 I HN 0.371 nan 8.210 nan 0.000 0.427 33 A N 0.608 123.435 122.820 0.012 0.000 1.930 33 A HA -0.201 4.119 4.320 0.000 0.000 0.217 33 A C 1.848 179.464 177.584 0.053 0.000 1.175 33 A CA 1.751 53.799 52.037 0.018 0.000 0.627 33 A CB -0.478 18.531 19.000 0.015 0.000 0.815 33 A HN 0.312 nan 8.150 nan 0.000 0.443 34 D N -1.768 118.691 120.400 0.098 0.000 2.218 34 D HA -0.140 4.500 4.640 0.000 0.000 0.204 34 D C 1.504 177.881 176.300 0.130 0.000 0.976 34 D CA 1.279 55.342 54.000 0.104 0.000 0.853 34 D CB -0.327 40.550 40.800 0.128 0.000 0.939 34 D HN 0.662 nan 8.370 nan 0.000 0.481 35 Y N 0.847 121.185 120.300 0.063 0.000 2.314 35 Y HA -0.051 4.499 4.550 0.000 0.000 0.294 35 Y C 2.017 177.920 175.900 0.004 0.000 1.119 35 Y CA 0.705 58.849 58.100 0.074 0.000 1.179 35 Y CB -0.018 38.535 38.460 0.156 0.000 1.025 35 Y HN -0.231 nan 8.280 nan 0.000 0.541 36 V N 0.698 120.620 119.914 0.013 0.000 3.078 36 V HA -0.186 3.934 4.120 0.000 0.000 0.265 36 V C 0.614 176.646 176.094 -0.103 0.000 1.122 36 V CA 2.033 64.293 62.300 -0.068 0.000 1.141 36 V CB -0.579 31.228 31.823 -0.027 0.000 0.735 36 V HN 0.421 nan 8.190 nan 0.000 0.498 37 D N -0.780 119.569 120.400 -0.085 0.000 3.012 37 D HA 0.049 4.689 4.640 0.000 0.000 0.230 37 D C 1.512 177.760 176.300 -0.086 0.000 1.477 37 D CA 0.329 54.286 54.000 -0.071 0.000 1.329 37 D CB -0.437 40.343 40.800 -0.033 0.000 0.951 37 D HN 0.238 nan 8.370 nan 0.000 0.224 38 N N 1.127 119.796 118.700 -0.051 0.000 2.651 38 N HA -0.056 4.685 4.740 0.000 0.000 0.193 38 N C 1.239 176.705 175.510 -0.073 0.000 1.149 38 N CA 1.136 54.158 53.050 -0.046 0.000 0.933 38 N CB -0.282 38.197 38.487 -0.014 0.000 0.974 38 N HN 0.439 nan 8.380 nan 0.000 0.448 39 G N 0.739 109.449 108.800 -0.151 0.000 2.212 39 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 39 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 39 G C 0.366 175.218 174.900 -0.081 0.000 1.002 39 G CA 1.195 46.142 45.100 -0.256 0.000 0.729 39 G HN 0.739 nan 8.290 nan 0.000 0.517 40 T N -1.564 113.005 114.554 0.025 0.000 2.849 40 T HA 0.774 5.124 4.350 0.000 0.000 0.284 40 T C 0.088 174.917 174.700 0.215 0.000 1.004 40 T CA 0.068 62.219 62.100 0.086 0.000 1.021 40 T CB 2.092 70.996 68.868 0.059 0.000 1.013 40 T HN 1.413 nan 8.240 nan 0.000 0.527 41 L N -1.733 119.566 121.223 0.126 0.000 2.403 41 L HA 0.857 5.197 4.340 0.000 0.000 0.253 41 L C -2.689 174.191 176.870 0.017 0.000 1.045 41 L CA -2.229 52.663 54.840 0.085 0.000 0.845 41 L CB -0.394 41.624 42.059 -0.067 0.000 1.447 41 L HN 0.522 nan 8.230 nan 0.000 0.411 42 P HA 0.253 nan 4.420 nan 0.000 0.272 42 P C -1.376 175.904 177.300 -0.032 0.000 1.240 42 P CA -0.166 62.932 63.100 -0.004 0.000 0.791 42 P CB 0.379 32.117 31.700 0.063 0.000 0.978 43 D N 1.304 121.686 120.400 -0.029 0.000 2.210 43 D HA 0.213 4.853 4.640 0.000 0.000 0.249 43 D C -1.861 174.437 176.300 -0.004 0.000 1.078 43 D CA -1.768 52.226 54.000 -0.009 0.000 0.875 43 D CB -0.133 40.676 40.800 0.015 0.000 1.175 43 D HN 0.117 nan 8.370 nan 0.000 0.440 44 P HA -0.234 nan 4.420 nan 0.000 0.216 44 P C 0.929 178.246 177.300 0.028 0.000 1.150 44 P CA 1.296 64.409 63.100 0.020 0.000 0.843 44 P CB 0.137 31.855 31.700 0.031 0.000 0.787 45 H N -0.174 118.872 119.070 -0.039 0.000 2.256 45 H HA -0.049 4.507 4.556 0.000 0.000 0.299 45 H C 1.948 177.242 175.328 -0.057 0.000 1.071 45 H CA 2.098 58.122 56.048 -0.040 0.000 1.280 45 H CB -0.910 28.831 29.762 -0.035 0.000 1.370 45 H HN -0.061 nan 8.280 nan 0.000 0.490 46 A N 0.869 123.660 122.820 -0.048 0.000 1.927 46 A HA -0.272 4.048 4.320 0.000 0.000 0.220 46 A C 2.440 179.890 177.584 -0.223 0.000 1.185 46 A CA 2.172 54.124 52.037 -0.142 0.000 0.639 46 A CB -0.572 18.356 19.000 -0.120 0.000 0.820 46 A HN 0.521 nan 8.150 nan 0.000 0.451 47 R N -1.001 119.379 120.500 -0.201 0.000 2.062 47 R HA 0.102 4.442 4.340 0.000 0.000 0.229 47 R C 1.971 178.208 176.300 -0.104 0.000 1.128 47 R CA 1.130 57.118 56.100 -0.187 0.000 0.960 47 R CB -0.464 29.802 30.300 -0.057 0.000 0.855 47 R HN 0.484 nan 8.270 nan 0.000 0.432 48 L N 1.444 122.604 121.223 -0.105 0.000 2.447 48 L HA -0.176 4.164 4.340 0.000 0.000 0.225 48 L C 1.407 178.205 176.870 -0.120 0.000 1.148 48 L CA 0.751 55.533 54.840 -0.095 0.000 0.808 48 L CB -0.271 41.724 42.059 -0.107 0.000 0.928 48 L HN 0.287 nan 8.230 nan 0.000 0.448 49 N N -0.386 118.210 118.700 -0.173 0.000 2.387 49 N HA 0.050 4.790 4.740 0.000 0.000 0.176 49 N C 1.172 176.637 175.510 -0.076 0.000 1.022 49 N CA 1.188 54.150 53.050 -0.148 0.000 0.883 49 N CB 0.683 39.047 38.487 -0.205 0.000 1.019 49 N HN 0.269 nan 8.380 nan 0.000 0.435 50 G N 0.916 109.659 108.800 -0.096 0.000 2.321 50 G HA2 -0.132 3.828 3.960 0.000 0.000 0.177 50 G HA3 -0.132 3.828 3.960 0.000 0.000 0.177 50 G C 0.482 175.306 174.900 -0.127 0.000 1.072 50 G CA -0.129 44.935 45.100 -0.060 0.000 0.768 50 G HN 0.159 nan 8.290 nan 0.000 0.481 51 L N 0.364 121.413 121.223 -0.290 0.000 1.970 51 L HA 0.260 4.600 4.340 0.000 0.000 0.212 51 L C 1.439 178.097 176.870 -0.354 0.000 1.071 51 L CA 2.381 56.945 54.840 -0.460 0.000 0.751 51 L CB -0.421 41.110 42.059 -0.879 0.000 0.889 51 L HN 0.512 nan 8.230 nan 0.000 0.432 52 F N -1.066 118.876 119.950 -0.013 0.000 2.471 52 F HA 0.594 5.121 4.527 -0.000 0.000 0.318 52 F C -0.346 175.423 175.800 -0.052 0.000 1.308 52 F CA -1.456 56.524 58.000 -0.033 0.000 1.162 52 F CB -0.846 38.147 39.000 -0.011 0.000 1.383 52 F HN -0.319 nan 8.300 nan 0.000 0.552 53 V N 1.292 121.286 119.914 0.133 0.000 2.667 53 V HA 0.386 4.506 4.120 0.000 0.000 0.308 53 V C -0.259 175.910 176.094 0.126 0.000 1.048 53 V CA -1.136 61.232 62.300 0.114 0.000 0.928 53 V CB 2.044 33.932 31.823 0.108 0.000 1.004 53 V HN 0.423 nan 8.190 nan 0.000 0.444 54 Y N 5.965 126.386 120.300 0.201 0.000 2.480 54 Y HA 0.205 4.755 4.550 0.000 0.000 0.338 54 Y C -1.616 174.368 175.900 0.140 0.000 1.220 54 Y CA -1.152 57.076 58.100 0.213 0.000 1.430 54 Y CB 0.475 39.057 38.460 0.205 0.000 1.311 54 Y HN 0.439 nan 8.280 nan 0.000 0.575 55 P HA 0.050 nan 4.420 nan 0.000 0.276 55 P C -0.892 176.478 177.300 0.116 0.000 1.252 55 P CA -0.449 62.753 63.100 0.170 0.000 0.802 55 P CB 1.606 33.402 31.700 0.159 0.000 1.035 56 S N 1.319 117.049 115.700 0.050 0.000 2.482 56 S HA 0.518 4.988 4.470 0.000 0.000 0.303 56 S C -0.860 173.743 174.600 0.005 0.000 1.091 56 S CA -0.891 57.319 58.200 0.017 0.000 1.057 56 S CB 0.202 63.387 63.200 -0.026 0.000 1.031 56 S HN 0.431 nan 8.310 nan 0.000 0.485 57 L N 3.977 125.197 121.223 -0.004 0.000 2.325 57 L HA 0.631 4.971 4.340 0.000 0.000 0.281 57 L C -0.969 175.894 176.870 -0.011 0.000 1.004 57 L CA -0.191 54.643 54.840 -0.010 0.000 0.823 57 L CB 1.676 43.723 42.059 -0.020 0.000 1.236 57 L HN 0.763 nan 8.230 nan 0.000 0.415 58 S N 3.163 118.861 115.700 -0.003 0.000 2.542 58 S HA 0.810 5.280 4.470 0.000 0.000 0.293 58 S C -0.795 173.815 174.600 0.017 0.000 1.089 58 S CA -0.517 57.685 58.200 0.003 0.000 0.961 58 S CB 2.642 65.846 63.200 0.007 0.000 1.062 58 S HN 0.389 nan 8.310 nan 0.000 0.483 59 V N 1.108 121.034 119.914 0.022 0.000 3.049 59 V HA 0.923 5.043 4.120 0.000 0.000 0.309 59 V C -0.249 175.874 176.094 0.049 0.000 1.148 59 V CA -0.357 61.969 62.300 0.043 0.000 0.990 59 V CB 2.312 34.155 31.823 0.034 0.000 1.039 59 V HN 0.900 nan 8.190 nan 0.000 0.430 83 Y N 2.155 122.452 120.300 -0.005 0.000 2.360 83 Y HA 0.882 5.432 4.550 0.000 0.000 0.337 83 Y C 0.155 176.047 175.900 -0.013 0.000 1.039 83 Y CA -0.020 58.071 58.100 -0.015 0.000 1.109 83 Y CB 1.628 40.074 38.460 -0.025 0.000 1.201 83 Y HN 1.025 nan 8.280 nan 0.000 0.458 84 T N 1.199 115.744 114.554 -0.016 0.000 2.933 84 T HA 0.623 4.973 4.350 0.000 0.000 0.305 84 T C -0.903 173.787 174.700 -0.017 0.000 1.092 84 T CA 0.138 62.230 62.100 -0.013 0.000 1.008 84 T CB 1.623 70.488 68.868 -0.005 0.000 1.102 84 T HN 1.459 nan 8.240 nan 0.000 0.469 85 T N 1.648 116.189 114.554 -0.022 0.000 2.868 85 T HA 0.672 5.022 4.350 0.000 0.000 0.306 85 T C -0.452 174.235 174.700 -0.022 0.000 1.224 85 T CA -0.294 61.789 62.100 -0.027 0.000 1.012 85 T CB 1.514 70.346 68.868 -0.060 0.000 1.221 85 T HN 1.017 nan 8.240 nan 0.000 0.499 86 T N 0.781 115.321 114.554 -0.024 0.000 2.910 86 T HA 0.711 5.061 4.350 0.000 0.000 0.293 86 T C -0.203 174.418 174.700 -0.132 0.000 1.015 86 T CA -0.590 61.491 62.100 -0.032 0.000 1.094 86 T CB 1.016 69.877 68.868 -0.012 0.000 0.968 86 T HN 0.487 nan 8.240 nan 0.000 0.521 87 V N 1.293 121.137 119.914 -0.116 0.000 2.876 87 V HA 0.804 4.924 4.120 0.000 0.000 0.312 87 V C 0.195 176.181 176.094 -0.180 0.000 1.085 87 V CA -0.819 61.379 62.300 -0.171 0.000 0.945 87 V CB 2.138 33.904 31.823 -0.094 0.000 1.017 87 V HN 1.213 nan 8.190 nan 0.000 0.428 88 T N 2.256 116.633 114.554 -0.296 0.000 2.896 88 T HA 0.483 4.833 4.350 0.000 0.000 0.297 88 T C -0.321 174.105 174.700 -0.457 0.000 1.108 88 T CA -0.627 61.255 62.100 -0.363 0.000 1.004 88 T CB 1.055 69.816 68.868 -0.178 0.000 1.159 88 T HN 0.710 nan 8.240 nan 0.000 0.499 89 R N 1.373 121.313 120.500 -0.933 0.000 3.109 89 R HA -0.132 4.209 4.340 0.000 0.000 0.241 89 R C -2.266 174.027 176.300 -0.012 0.000 0.882 89 R CA 0.489 56.361 56.100 -0.380 0.000 0.604 89 R CB -1.885 28.417 30.300 0.003 0.000 1.040 89 R HN 0.592 nan 8.270 nan 0.000 0.480 90 P HA -0.147 nan 4.420 nan 0.000 0.216 90 P C 1.321 178.690 177.300 0.115 0.000 1.150 90 P CA 1.857 64.999 63.100 0.070 0.000 0.837 90 P CB 0.099 31.820 31.700 0.036 0.000 0.786 91 A N -0.545 122.322 122.820 0.077 0.000 1.940 91 A HA -0.195 4.125 4.320 0.000 0.000 0.219 91 A C 2.136 179.734 177.584 0.023 0.000 1.176 91 A CA 1.606 53.680 52.037 0.060 0.000 0.631 91 A CB -1.689 17.348 19.000 0.062 0.000 0.814 91 A HN 0.200 nan 8.150 nan 0.000 0.446 92 L N -2.067 119.143 121.223 -0.022 0.000 2.141 92 L HA 0.065 4.405 4.340 0.000 0.000 0.209 92 L C 1.442 178.111 176.870 -0.336 0.000 1.094 92 L CA 1.741 56.451 54.840 -0.216 0.000 0.763 92 L CB -0.341 41.495 42.059 -0.372 0.000 0.908 92 L HN 0.328 nan 8.230 nan 0.000 0.437 93 F N -1.311 118.649 119.950 0.016 0.000 2.664 93 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 93 F C 2.193 178.058 175.800 0.108 0.000 1.092 93 F CA -0.014 58.033 58.000 0.079 0.000 1.305 93 F CB -0.388 38.668 39.000 0.093 0.000 1.054 93 F HN -0.022 nan 8.300 nan 0.000 0.565 94 R N 1.456 122.067 120.500 0.184 0.000 2.133 94 R HA -0.294 4.046 4.340 0.000 0.000 0.245 94 R C 2.296 178.661 176.300 0.109 0.000 1.137 94 R CA 2.081 58.253 56.100 0.121 0.000 0.947 94 R CB -0.515 29.829 30.300 0.072 0.000 0.865 94 R HN 0.280 nan 8.270 nan 0.000 0.437 95 A N -0.054 122.834 122.820 0.113 0.000 1.883 95 A HA -0.231 4.089 4.320 0.000 0.000 0.217 95 A C 2.067 179.727 177.584 0.126 0.000 1.186 95 A CA 1.518 53.616 52.037 0.102 0.000 0.624 95 A CB -1.036 18.026 19.000 0.103 0.000 0.822 95 A HN 0.671 nan 8.150 nan 0.000 0.444 96 Y N 0.643 120.999 120.300 0.094 0.000 2.049 96 Y HA -0.212 4.338 4.550 -0.000 0.000 0.277 96 Y C 2.041 177.991 175.900 0.083 0.000 1.143 96 Y CA 2.002 60.167 58.100 0.109 0.000 1.115 96 Y CB -0.623 37.951 38.460 0.191 0.000 0.975 96 Y HN 0.207 nan 8.280 nan 0.000 0.487 97 L N -0.340 120.857 121.223 -0.043 0.000 2.043 97 L HA -0.294 4.046 4.340 0.000 0.000 0.212 97 L C 2.659 179.442 176.870 -0.145 0.000 1.075 97 L CA 1.524 56.274 54.840 -0.150 0.000 0.752 97 L CB -0.817 41.257 42.059 0.025 0.000 0.891 97 L HN 0.348 nan 8.230 nan 0.000 0.432 98 L N -0.262 120.923 121.223 -0.063 0.000 2.042 98 L HA -0.264 4.076 4.340 0.000 0.000 0.210 98 L C 2.676 179.503 176.870 -0.071 0.000 1.076 98 L CA 1.566 56.375 54.840 -0.052 0.000 0.749 98 L CB -0.325 41.725 42.059 -0.013 0.000 0.893 98 L HN 0.358 nan 8.230 nan 0.000 0.432 99 E N -0.412 119.733 120.200 -0.092 0.000 2.077 99 E HA -0.274 4.076 4.350 0.000 0.000 0.193 99 E C 2.186 178.711 176.600 -0.124 0.000 0.989 99 E CA 1.362 57.709 56.400 -0.088 0.000 0.800 99 E CB 0.041 29.699 29.700 -0.070 0.000 0.746 99 E HN 0.472 nan 8.360 nan 0.000 0.452 100 Q N -0.412 119.251 119.800 -0.229 0.000 2.083 100 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 100 Q C 2.210 178.145 176.000 -0.108 0.000 0.969 100 Q CA 0.793 56.477 55.803 -0.198 0.000 0.838 100 Q CB 0.030 28.575 28.738 -0.321 0.000 0.900 100 Q HN 0.269 nan 8.270 nan 0.000 0.436 101 L N 1.317 122.478 121.223 -0.104 0.000 2.093 101 L HA -0.166 4.174 4.340 0.000 0.000 0.208 101 L C 1.818 178.698 176.870 0.017 0.000 1.085 101 L CA 1.509 56.319 54.840 -0.050 0.000 0.755 101 L CB -0.641 41.370 42.059 -0.080 0.000 0.904 101 L HN 0.204 nan 8.230 nan 0.000 0.435 102 N N -0.609 118.109 118.700 0.031 0.000 2.084 102 N HA -0.192 4.548 4.740 0.000 0.000 0.190 102 N C 1.815 177.438 175.510 0.189 0.000 1.030 102 N CA 1.470 54.624 53.050 0.173 0.000 0.849 102 N CB -0.405 38.147 38.487 0.107 0.000 1.012 102 N HN 0.243 nan 8.380 nan 0.000 0.423 103 L N 1.572 122.813 121.223 0.031 0.000 1.944 103 L HA -0.180 4.160 4.340 0.000 0.000 0.218 103 L C 2.298 179.078 176.870 -0.151 0.000 1.075 103 L CA 1.771 56.568 54.840 -0.071 0.000 0.767 103 L CB -1.107 40.891 42.059 -0.102 0.000 0.890 103 L HN 0.114 nan 8.230 nan 0.000 0.434 104 V N -2.420 117.444 119.914 -0.085 0.000 2.594 104 V HA -0.274 3.846 4.120 0.000 0.000 0.253 104 V C 2.337 178.458 176.094 0.044 0.000 1.069 104 V CA 1.897 64.187 62.300 -0.016 0.000 1.082 104 V CB -1.853 30.045 31.823 0.125 0.000 0.680 104 V HN 0.673 nan 8.190 nan 0.000 0.469 105 Y N 1.594 121.847 120.300 -0.079 0.000 2.176 105 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 105 Y C 2.520 178.292 175.900 -0.213 0.000 1.122 105 Y CA 2.224 60.234 58.100 -0.149 0.000 1.128 105 Y CB -0.378 37.952 38.460 -0.215 0.000 1.005 105 Y HN 0.341 nan 8.280 nan 0.000 0.509 106 H N -0.627 118.403 119.070 -0.067 0.000 2.317 106 H HA -0.057 4.499 4.556 -0.000 0.000 0.304 106 H C 1.669 176.891 175.328 -0.178 0.000 1.067 106 H CA 1.678 57.629 56.048 -0.161 0.000 1.352 106 H CB -0.176 29.568 29.762 -0.030 0.000 1.398 106 H HN 0.250 nan 8.280 nan 0.000 0.510 107 D N -0.394 119.944 120.400 -0.104 0.000 2.264 107 D HA -0.122 4.518 4.640 0.000 0.000 0.208 107 D C 0.741 176.944 176.300 -0.162 0.000 0.966 107 D CA 1.223 55.077 54.000 -0.244 0.000 0.864 107 D CB 0.021 40.524 40.800 -0.496 0.000 0.933 107 D HN 0.568 nan 8.370 nan 0.000 0.499 108 Y N -1.095 119.188 120.300 -0.027 0.000 2.527 108 Y HA 0.284 4.834 4.550 0.000 0.000 0.247 108 Y C 1.336 177.194 175.900 -0.070 0.000 1.138 108 Y CA -0.410 57.669 58.100 -0.035 0.000 1.228 108 Y CB 1.134 39.584 38.460 -0.016 0.000 1.252 108 Y HN -0.102 nan 8.280 nan 0.000 0.531 109 G N 2.113 110.894 108.800 -0.033 0.000 2.338 109 G HA2 -0.199 3.761 3.960 0.000 0.000 0.296 109 G HA3 -0.199 3.761 3.960 0.000 0.000 0.296 109 G C 0.099 174.959 174.900 -0.067 0.000 1.040 109 G CA 0.219 45.224 45.100 -0.159 0.000 1.004 109 G HN 0.519 nan 8.290 nan 0.000 0.509 110 A N -0.142 122.658 122.820 -0.033 0.000 2.322 110 A HA 0.719 5.039 4.320 0.000 0.000 0.269 110 A C 0.172 177.823 177.584 0.112 0.000 1.094 110 A CA -0.365 51.728 52.037 0.094 0.000 0.807 110 A CB 0.596 19.679 19.000 0.138 0.000 1.047 110 A HN 0.633 nan 8.150 nan 0.000 0.487 111 H N -0.030 119.079 119.070 0.066 0.000 2.473 111 H HA 0.568 5.124 4.556 -0.000 0.000 0.327 111 H C -0.469 174.905 175.328 0.077 0.000 1.105 111 H CA 0.163 56.260 56.048 0.081 0.000 1.280 111 H CB 0.927 30.714 29.762 0.041 0.000 1.450 111 H HN 0.489 nan 8.280 nan 0.000 0.492 112 I N 2.387 123.018 120.570 0.101 0.000 2.404 112 I HA 0.541 4.711 4.170 0.000 0.000 0.293 112 I C -0.310 175.834 176.117 0.045 0.000 0.992 112 I CA -0.854 60.477 61.300 0.052 0.000 1.149 112 I CB 1.681 39.670 38.000 -0.019 0.000 1.315 112 I HN 0.552 nan 8.210 nan 0.000 0.446 113 A N 6.143 128.985 122.820 0.038 0.000 2.355 113 A HA 0.867 5.187 4.320 0.000 0.000 0.317 113 A C -1.037 176.553 177.584 0.010 0.000 1.094 113 A CA -0.528 51.527 52.037 0.029 0.000 0.764 113 A CB 1.674 20.695 19.000 0.035 0.000 1.230 113 A HN 0.440 nan 8.150 nan 0.000 0.448 114 V N 2.365 122.283 119.914 0.007 0.000 2.686 114 V HA 0.730 4.850 4.120 0.000 0.000 0.306 114 V C -0.682 175.416 176.094 0.007 0.000 1.065 114 V CA -0.252 62.052 62.300 0.006 0.000 0.894 114 V CB 1.640 33.467 31.823 0.006 0.000 1.004 114 V HN 1.241 nan 8.190 nan 0.000 0.424 115 E N 3.572 123.776 120.200 0.005 0.000 2.398 115 E HA 0.714 5.064 4.350 0.000 0.000 0.280 115 E C -0.565 176.030 176.600 -0.009 0.000 1.122 115 E CA -0.593 55.806 56.400 -0.001 0.000 0.873 115 E CB 1.019 30.711 29.700 -0.013 0.000 1.294 115 E HN 1.048 nan 8.360 nan 0.000 0.435 116 A N 0.915 123.728 122.820 -0.012 0.000 2.614 116 A HA 0.415 4.735 4.320 0.000 0.000 0.231 116 A C 0.539 178.065 177.584 -0.096 0.000 1.076 116 A CA 0.679 52.703 52.037 -0.020 0.000 0.767 116 A CB -0.384 18.601 19.000 -0.025 0.000 1.012 116 A HN 1.123 nan 8.150 nan 0.000 0.512 117 S N -0.262 115.380 115.700 -0.096 0.000 2.837 117 S HA 0.621 5.091 4.470 0.000 0.000 0.314 117 S C 0.045 174.462 174.600 -0.304 0.000 1.098 117 S CA -0.587 57.458 58.200 -0.259 0.000 0.903 117 S CB 0.710 63.862 63.200 -0.080 0.000 1.310 117 S HN 0.669 nan 8.310 nan 0.000 0.581 118 H N 0.348 119.283 119.070 -0.225 0.000 2.487 118 H HA 0.389 4.944 4.556 -0.000 0.000 0.290 118 H C -0.579 174.590 175.328 -0.264 0.000 1.081 118 H CA -0.147 55.757 56.048 -0.240 0.000 1.116 118 H CB -0.461 29.151 29.762 -0.251 0.000 1.560 118 H HN 0.477 nan 8.280 nan 0.000 0.548 119 H N 0.731 119.944 119.070 0.238 0.000 2.708 119 H HA 0.257 4.813 4.556 -0.000 0.000 0.320 119 H C 0.188 175.671 175.328 0.259 0.000 0.991 119 H CA -0.450 55.758 56.048 0.266 0.000 1.243 119 H CB 1.271 31.228 29.762 0.324 0.000 1.446 119 H HN 0.302 nan 8.280 nan 0.000 0.502 120 E N 2.349 122.727 120.200 0.296 0.000 2.354 120 E HA 0.143 4.493 4.350 0.000 0.000 0.269 120 E C 0.028 176.636 176.600 0.013 0.000 1.036 120 E CA -0.729 55.772 56.400 0.168 0.000 0.876 120 E CB 1.325 31.145 29.700 0.200 0.000 1.009 120 E HN 0.322 nan 8.360 nan 0.000 0.416 121 I N 4.758 125.187 120.570 -0.235 0.000 2.517 121 I HA 0.051 4.221 4.170 0.000 0.000 0.285 121 I C -2.174 173.908 176.117 -0.058 0.000 1.106 121 I CA -1.927 59.159 61.300 -0.356 0.000 1.402 121 I CB -0.011 37.754 38.000 -0.391 0.000 1.399 121 I HN 0.223 nan 8.210 nan 0.000 0.535 122 P HA -0.019 nan 4.420 nan 0.000 0.267 122 P C 0.337 177.505 177.300 -0.220 0.000 1.209 122 P CA -0.072 62.955 63.100 -0.123 0.000 0.763 122 P CB 0.164 31.701 31.700 -0.272 0.000 0.816 123 Y N 5.688 125.875 120.300 -0.188 0.000 2.173 123 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 123 Y C -1.150 174.635 175.900 -0.192 0.000 1.192 123 Y CA 1.590 59.570 58.100 -0.199 0.000 1.176 123 Y CB -2.997 35.316 38.460 -0.245 0.000 0.969 123 Y HN 0.352 nan 8.280 nan 0.000 0.519 124 P HA -0.154 nan 4.420 nan 0.000 0.220 124 P C 0.855 178.015 177.300 -0.234 0.000 1.148 124 P CA 1.702 64.480 63.100 -0.537 0.000 0.803 124 P CB -0.296 30.927 31.700 -0.795 0.000 0.782 125 Y N -1.043 119.204 120.300 -0.090 0.000 2.616 125 Y HA -0.009 4.541 4.550 0.000 0.000 0.296 125 Y C 1.876 177.791 175.900 0.026 0.000 1.154 125 Y CA 0.044 58.143 58.100 -0.001 0.000 1.325 125 Y CB -1.185 37.318 38.460 0.073 0.000 1.007 125 Y HN -0.067 nan 8.280 nan 0.000 0.542 126 V N -4.324 115.661 119.914 0.119 0.000 3.528 126 V HA 0.150 4.270 4.120 0.000 0.000 0.294 126 V C 1.465 177.588 176.094 0.049 0.000 1.404 126 V CA 0.203 62.548 62.300 0.074 0.000 1.065 126 V CB -0.442 31.396 31.823 0.026 0.000 0.904 126 V HN 0.221 nan 8.190 nan 0.000 0.435 127 I N 0.513 121.111 120.570 0.047 0.000 2.500 127 I HA 0.042 4.213 4.170 0.000 0.000 0.252 127 I C 1.595 177.727 176.117 0.026 0.000 1.142 127 I CA 1.305 62.623 61.300 0.030 0.000 1.451 127 I CB -0.058 37.959 38.000 0.027 0.000 1.093 127 I HN 0.365 nan 8.210 nan 0.000 0.430 128 D N -1.124 119.300 120.400 0.039 0.000 4.258 128 D HA -0.160 4.480 4.640 0.000 0.000 0.175 128 D C 0.979 177.290 176.300 0.019 0.000 0.839 128 D CA 1.343 55.364 54.000 0.034 0.000 2.052 128 D CB -1.563 39.251 40.800 0.023 0.000 1.122 128 D HN 0.382 nan 8.370 nan 0.000 0.477 129 G N 0.168 108.972 108.800 0.008 0.000 2.529 129 G HA2 0.558 4.518 3.960 0.000 0.000 0.193 129 G HA3 0.558 4.518 3.960 0.000 0.000 0.193 129 G C 0.417 175.311 174.900 -0.010 0.000 1.230 129 G CA 1.238 46.338 45.100 -0.001 0.000 0.668 129 G HN 0.853 nan 8.290 nan 0.000 0.665 130 S N -0.516 115.183 115.700 -0.002 0.000 2.690 130 S HA 0.930 5.400 4.470 0.000 0.000 0.291 130 S C -0.070 174.527 174.600 -0.004 0.000 1.138 130 S CA 0.138 58.335 58.200 -0.005 0.000 1.013 130 S CB 1.603 64.804 63.200 0.001 0.000 1.053 130 S HN 1.608 nan 8.310 nan 0.000 0.539 131 A N -0.195 122.621 122.820 -0.007 0.000 2.594 131 A HA 0.724 5.044 4.320 0.000 0.000 0.307 131 A C -1.883 175.695 177.584 -0.010 0.000 1.203 131 A CA -0.471 51.562 52.037 -0.007 0.000 0.644 131 A CB 0.014 19.012 19.000 -0.003 0.000 1.349 131 A HN 0.792 nan 8.150 nan 0.000 0.510 132 L N 2.072 123.286 121.223 -0.016 0.000 2.397 132 L HA 0.347 4.687 4.340 0.000 0.000 0.263 132 L C 0.387 177.246 176.870 -0.019 0.000 1.136 132 L CA 0.176 55.005 54.840 -0.018 0.000 1.019 132 L CB 0.087 42.133 42.059 -0.022 0.000 1.352 132 L HN 0.620 nan 8.230 nan 0.000 0.420 133 T N -0.502 114.044 114.554 -0.013 0.000 2.729 133 T HA 0.582 4.932 4.350 0.000 0.000 0.296 133 T C 0.946 175.640 174.700 -0.010 0.000 0.928 133 T CA -0.503 61.590 62.100 -0.011 0.000 1.045 133 T CB 1.250 70.114 68.868 -0.007 0.000 0.902 133 T HN 0.300 nan 8.240 nan 0.000 0.500 134 L N 1.684 122.901 121.223 -0.010 0.000 3.087 134 L HA 0.395 4.735 4.340 0.000 0.000 0.169 134 L C 0.767 177.634 176.870 -0.005 0.000 1.276 134 L CA -0.421 54.414 54.840 -0.009 0.000 0.865 134 L CB -0.032 42.019 42.059 -0.013 0.000 1.368 134 L HN 0.678 nan 8.230 nan 0.000 0.548 135 D N -1.343 119.055 120.400 -0.003 0.000 2.846 135 D HA 0.236 4.876 4.640 0.000 0.000 0.273 135 D C 0.934 177.240 176.300 0.010 0.000 1.145 135 D CA -0.090 53.912 54.000 0.002 0.000 1.091 135 D CB 0.779 41.579 40.800 -0.000 0.000 1.364 135 D HN -0.070 nan 8.370 nan 0.000 0.613 136 R N -0.496 120.013 120.500 0.014 0.000 2.189 136 R HA 0.186 4.527 4.340 0.000 0.000 0.218 136 R C 2.256 178.581 176.300 0.042 0.000 1.074 136 R CA 1.933 58.047 56.100 0.023 0.000 0.991 136 R CB -1.974 28.338 30.300 0.021 0.000 0.883 136 R HN 0.715 nan 8.270 nan 0.000 0.457 137 S N -0.245 115.479 115.700 0.039 0.000 2.595 137 S HA 0.194 4.664 4.470 0.000 0.000 0.235 137 S C 1.853 176.524 174.600 0.118 0.000 0.974 137 S CA 1.296 59.533 58.200 0.062 0.000 0.942 137 S CB -0.316 62.886 63.200 0.003 0.000 0.766 137 S HN 0.601 nan 8.310 nan 0.000 0.536 138 M N -0.310 119.333 119.600 0.072 0.000 3.119 138 M HA 0.063 4.543 4.480 0.000 0.000 0.160 138 M C 2.506 178.810 176.300 0.008 0.000 1.675 138 M CA 0.821 56.150 55.300 0.048 0.000 1.577 138 M CB -0.598 32.002 32.600 0.001 0.000 0.826 138 M HN 0.329 nan 8.290 nan 0.000 0.549 139 S N 1.716 117.418 115.700 0.002 0.000 2.444 139 S HA -0.330 4.140 4.470 0.000 0.000 0.274 139 S C 1.913 176.524 174.600 0.018 0.000 1.130 139 S CA 2.225 60.435 58.200 0.016 0.000 1.243 139 S CB -1.420 61.791 63.200 0.019 0.000 1.166 139 S HN 0.586 nan 8.310 nan 0.000 0.439 140 A N 1.807 124.637 122.820 0.018 0.000 1.930 140 A HA 0.367 4.687 4.320 0.000 0.000 0.215 140 A C 2.494 180.072 177.584 -0.009 0.000 1.176 140 A CA 1.454 53.497 52.037 0.009 0.000 0.632 140 A CB -1.685 17.324 19.000 0.014 0.000 0.819 140 A HN 0.796 nan 8.150 nan 0.000 0.445 141 G N 0.155 108.978 108.800 0.037 0.000 2.421 141 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 141 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 141 G C 1.565 176.414 174.900 -0.084 0.000 1.171 141 G CA 1.067 46.218 45.100 0.085 0.000 0.775 141 G HN 0.407 nan 8.290 nan 0.000 0.543 142 L N 0.978 122.097 121.223 -0.173 0.000 1.956 142 L HA -0.144 4.196 4.340 0.000 0.000 0.216 142 L C 3.308 180.104 176.870 -0.123 0.000 1.073 142 L CA 2.017 56.613 54.840 -0.407 0.000 0.762 142 L CB -1.212 40.347 42.059 -0.832 0.000 0.889 142 L HN 0.455 nan 8.230 nan 0.000 0.433 143 T N -2.198 112.362 114.554 0.009 0.000 3.077 143 T HA -0.130 4.220 4.350 0.000 0.000 0.269 143 T C 1.968 176.656 174.700 -0.019 0.000 1.146 143 T CA 1.228 63.396 62.100 0.113 0.000 1.091 143 T CB -0.389 68.546 68.868 0.110 0.000 0.892 143 T HN 0.436 nan 8.240 nan 0.000 0.533 144 R N 0.541 120.949 120.500 -0.154 0.000 2.156 144 R HA 0.170 4.510 4.340 0.000 0.000 0.207 144 R C 2.054 178.070 176.300 -0.473 0.000 1.040 144 R CA 1.145 57.035 56.100 -0.350 0.000 1.013 144 R CB -0.970 29.012 30.300 -0.530 0.000 0.931 144 R HN 0.781 nan 8.270 nan 0.000 0.465 145 H N -2.268 116.772 119.070 -0.050 0.000 3.058 145 H HA 0.375 4.931 4.556 0.000 0.000 0.266 145 H C -0.783 174.254 175.328 -0.485 0.000 1.135 145 H CA -0.533 55.373 56.048 -0.237 0.000 1.174 145 H CB 0.470 30.028 29.762 -0.340 0.000 1.581 145 H HN 0.336 nan 8.280 nan 0.000 0.553 146 F N 0.893 120.763 119.950 -0.132 0.000 2.598 146 F HA 0.448 4.975 4.527 -0.000 0.000 0.327 146 F C -2.089 173.677 175.800 -0.057 0.000 1.057 146 F CA -2.978 54.927 58.000 -0.158 0.000 0.957 146 F CB 0.848 39.672 39.000 -0.293 0.000 1.278 146 F HN -0.260 nan 8.300 nan 0.000 0.484 147 P HA 0.139 nan 4.420 nan 0.000 0.263 147 P C -0.457 176.890 177.300 0.078 0.000 1.195 147 P CA 0.151 63.282 63.100 0.051 0.000 0.762 147 P CB 0.462 32.147 31.700 -0.025 0.000 0.799 148 T N -1.060 113.513 114.554 0.032 0.000 2.807 148 T HA 0.607 4.957 4.350 0.000 0.000 0.277 148 T C -0.260 174.406 174.700 -0.056 0.000 1.006 148 T CA -0.785 61.278 62.100 -0.063 0.000 1.006 148 T CB 0.791 69.649 68.868 -0.017 0.000 1.274 148 T HN 0.299 nan 8.240 nan 0.000 0.569 149 T N 0.562 115.056 114.554 -0.100 0.000 2.729 149 T HA 0.476 4.826 4.350 0.000 0.000 0.296 149 T C -0.581 174.128 174.700 0.016 0.000 0.928 149 T CA -0.688 61.402 62.100 -0.016 0.000 1.045 149 T CB 0.345 69.199 68.868 -0.024 0.000 0.902 149 T HN 0.562 nan 8.240 nan 0.000 0.500 150 E N 3.900 124.124 120.200 0.041 0.000 2.255 150 E HA 0.248 4.598 4.350 0.000 0.000 0.245 150 E C 0.730 177.345 176.600 0.026 0.000 0.909 150 E CA -0.527 55.892 56.400 0.033 0.000 0.747 150 E CB 1.339 31.063 29.700 0.040 0.000 1.215 150 E HN 0.558 nan 8.360 nan 0.000 0.424 151 L N 1.244 122.477 121.223 0.016 0.000 1.956 151 L HA -0.088 4.252 4.340 0.000 0.000 0.216 151 L C 1.202 178.070 176.870 -0.003 0.000 1.073 151 L CA 1.966 56.805 54.840 -0.003 0.000 0.762 151 L CB -0.820 41.235 42.059 -0.006 0.000 0.889 151 L HN 0.478 nan 8.230 nan 0.000 0.433 173 H N 1.237 120.107 119.070 -0.332 0.000 2.321 173 H HA 0.095 4.651 4.556 -0.000 0.000 0.300 173 H C -0.018 174.914 175.328 -0.661 0.000 1.087 173 H CA 1.226 56.892 56.048 -0.637 0.000 1.319 173 H CB -0.263 28.782 29.762 -1.195 0.000 1.379 173 H HN 0.286 nan 8.280 nan 0.000 0.501 174 F N 2.200 122.191 119.950 0.069 0.000 2.480 174 F HA 0.234 4.761 4.527 0.000 0.000 0.329 174 F C 0.388 176.119 175.800 -0.116 0.000 1.091 174 F CA -1.565 56.413 58.000 -0.036 0.000 0.972 174 F CB 1.053 40.011 39.000 -0.070 0.000 1.150 174 F HN 0.028 nan 8.300 nan 0.000 0.467 175 D N 1.222 121.643 120.400 0.034 0.000 2.432 175 D HA 0.454 5.094 4.640 0.000 0.000 0.258 175 D C 1.080 177.261 176.300 -0.198 0.000 1.146 175 D CA -0.420 53.521 54.000 -0.098 0.000 1.015 175 D CB 0.768 41.500 40.800 -0.113 0.000 1.107 175 D HN 0.575 nan 8.370 nan 0.000 0.529 176 A N 0.530 123.131 122.820 -0.366 0.000 1.881 176 A HA -0.234 4.086 4.320 0.000 0.000 0.219 176 A C 2.477 179.752 177.584 -0.515 0.000 1.215 176 A CA 3.938 55.586 52.037 -0.647 0.000 0.648 176 A CB -1.627 16.538 19.000 -1.392 0.000 0.832 176 A HN 0.775 nan 8.150 nan 0.000 0.455 177 R N -0.465 119.817 120.500 -0.363 0.000 2.081 177 R HA -0.138 4.202 4.340 0.000 0.000 0.235 177 R C 2.225 178.490 176.300 -0.057 0.000 1.131 177 R CA 2.307 58.369 56.100 -0.064 0.000 0.960 177 R CB -1.048 29.299 30.300 0.077 0.000 0.856 177 R HN 0.651 nan 8.270 nan 0.000 0.436 178 R N 0.442 120.893 120.500 -0.080 0.000 2.096 178 R HA -0.019 4.321 4.340 0.000 0.000 0.235 178 R C 2.076 178.354 176.300 -0.037 0.000 1.127 178 R CA 2.119 58.190 56.100 -0.047 0.000 0.968 178 R CB -0.854 29.448 30.300 0.003 0.000 0.861 178 R HN 0.309 nan 8.270 nan 0.000 0.440 179 V N 0.861 120.705 119.914 -0.117 0.000 2.591 179 V HA -0.114 4.006 4.120 0.000 0.000 0.249 179 V C 1.613 177.613 176.094 -0.156 0.000 1.053 179 V CA 1.901 64.108 62.300 -0.156 0.000 1.068 179 V CB -0.471 31.219 31.823 -0.221 0.000 0.689 179 V HN 0.288 nan 8.190 nan 0.000 0.462 180 D N -0.302 119.939 120.400 -0.266 0.000 2.117 180 D HA -0.144 4.496 4.640 0.000 0.000 0.198 180 D C 1.859 177.881 176.300 -0.465 0.000 0.982 180 D CA 1.032 54.735 54.000 -0.495 0.000 0.828 180 D CB -0.209 39.991 40.800 -0.999 0.000 0.967 180 D HN 0.396 nan 8.370 nan 0.000 0.464 181 F N 1.738 121.441 119.950 -0.411 0.000 2.027 181 F HA -0.312 4.215 4.527 0.000 0.000 0.297 181 F C 2.462 178.188 175.800 -0.123 0.000 1.129 181 F CA 1.987 59.936 58.000 -0.085 0.000 1.195 181 F CB -0.437 38.573 39.000 0.016 0.000 0.960 181 F HN -0.146 nan 8.300 nan 0.000 0.485 182 S N 0.372 116.108 115.700 0.060 0.000 2.382 182 S HA -0.147 4.323 4.470 0.000 0.000 0.228 182 S C 1.809 176.235 174.600 -0.291 0.000 1.027 182 S CA 1.174 59.306 58.200 -0.113 0.000 0.991 182 S CB -0.530 62.759 63.200 0.149 0.000 0.823 182 S HN 0.286 nan 8.310 nan 0.000 0.469 183 L N 1.626 122.734 121.223 -0.193 0.000 2.093 183 L HA 0.034 4.374 4.340 0.000 0.000 0.208 183 L C 2.481 179.248 176.870 -0.172 0.000 1.085 183 L CA 1.557 56.298 54.840 -0.165 0.000 0.755 183 L CB -1.177 40.822 42.059 -0.100 0.000 0.904 183 L HN 0.282 nan 8.230 nan 0.000 0.435 184 A N -0.719 121.989 122.820 -0.186 0.000 1.940 184 A HA -0.217 4.103 4.320 0.000 0.000 0.219 184 A C 2.421 179.874 177.584 -0.220 0.000 1.176 184 A CA 1.758 53.714 52.037 -0.135 0.000 0.631 184 A CB -0.408 18.569 19.000 -0.039 0.000 0.814 184 A HN 0.443 nan 8.150 nan 0.000 0.446 185 R N -0.937 119.332 120.500 -0.385 0.000 2.127 185 R HA 0.210 4.550 4.340 0.000 0.000 0.217 185 R C 2.031 178.224 176.300 -0.179 0.000 1.074 185 R CA 0.647 56.495 56.100 -0.419 0.000 0.991 185 R CB -0.415 29.471 30.300 -0.690 0.000 0.895 185 R HN 0.441 nan 8.270 nan 0.000 0.450 186 L N 0.844 121.975 121.223 -0.154 0.000 2.013 186 L HA -0.278 4.062 4.340 0.000 0.000 0.212 186 L C 2.729 179.653 176.870 0.090 0.000 1.073 186 L CA 1.521 56.371 54.840 0.017 0.000 0.753 186 L CB -0.348 41.616 42.059 -0.158 0.000 0.890 186 L HN 0.119 nan 8.230 nan 0.000 0.432 187 R N -0.314 120.200 120.500 0.022 0.000 2.122 187 R HA -0.298 4.042 4.340 0.000 0.000 0.236 187 R C 2.338 178.667 176.300 0.048 0.000 1.129 187 R CA 2.413 58.536 56.100 0.037 0.000 0.925 187 R CB -0.922 29.382 30.300 0.006 0.000 0.850 187 R HN 0.408 nan 8.270 nan 0.000 0.431 188 H N -0.973 118.050 119.070 -0.078 0.000 2.265 188 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 188 H C 1.713 177.066 175.328 0.041 0.000 1.084 188 H CA 2.595 58.595 56.048 -0.080 0.000 1.261 188 H CB -0.559 29.024 29.762 -0.298 0.000 1.360 188 H HN 0.372 nan 8.280 nan 0.000 0.487 189 Y N -0.122 120.209 120.300 0.051 0.000 2.165 189 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 189 Y C 3.045 178.938 175.900 -0.013 0.000 1.155 189 Y CA 1.879 59.989 58.100 0.016 0.000 1.164 189 Y CB -0.831 37.680 38.460 0.085 0.000 0.978 189 Y HN 0.539 nan 8.280 nan 0.000 0.513 190 T N -5.018 109.604 114.554 0.114 0.000 3.037 190 T HA 0.331 4.681 4.350 0.000 0.000 0.252 190 T C 1.806 176.218 174.700 -0.480 0.000 1.073 190 T CA 0.553 62.610 62.100 -0.072 0.000 1.091 190 T CB -0.162 68.797 68.868 0.152 0.000 0.935 190 T HN 0.443 nan 8.240 nan 0.000 0.488 191 G N 1.643 110.009 108.800 -0.723 0.000 2.143 191 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 191 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 191 G C 0.199 174.787 174.900 -0.519 0.000 0.991 191 G CA 0.591 44.936 45.100 -1.260 0.000 0.689 191 G HN 1.370 nan 8.290 nan 0.000 0.522 192 T N -2.798 111.609 114.554 -0.244 0.000 2.900 192 T HA 0.704 5.054 4.350 0.000 0.000 0.303 192 T C -3.273 171.439 174.700 0.020 0.000 1.142 192 T CA -1.730 60.327 62.100 -0.072 0.000 1.007 192 T CB 3.275 72.133 68.868 -0.017 0.000 1.156 192 T HN -0.017 nan 8.240 nan 0.000 0.490 193 P HA 0.135 nan 4.420 nan 0.000 0.268 193 P C 1.573 178.821 177.300 -0.085 0.000 1.204 193 P CA -0.520 62.471 63.100 -0.182 0.000 0.768 193 P CB 0.602 31.985 31.700 -0.529 0.000 0.842 194 V N 1.664 121.579 119.914 0.002 0.000 2.594 194 V HA -0.208 3.912 4.120 0.000 0.000 0.253 194 V C 1.443 177.565 176.094 0.048 0.000 1.069 194 V CA 1.639 64.004 62.300 0.109 0.000 1.082 194 V CB -1.246 30.517 31.823 -0.099 0.000 0.680 194 V HN 0.512 nan 8.190 nan 0.000 0.469 195 E N 0.255 120.372 120.200 -0.138 0.000 2.516 195 E HA -0.173 4.177 4.350 0.000 0.000 0.199 195 E C 1.532 178.139 176.600 0.011 0.000 1.069 195 E CA 1.338 57.671 56.400 -0.112 0.000 0.876 195 E CB -0.849 28.772 29.700 -0.130 0.000 0.843 195 E HN 0.895 nan 8.360 nan 0.000 0.530 196 H N -0.816 118.213 119.070 -0.069 0.000 2.595 196 H HA 0.183 4.739 4.556 -0.000 0.000 0.265 196 H C -0.046 174.953 175.328 -0.549 0.000 0.953 196 H CA -0.654 55.269 56.048 -0.209 0.000 1.197 196 H CB 0.146 29.796 29.762 -0.187 0.000 1.438 196 H HN -0.005 nan 8.280 nan 0.000 0.531 197 F N 2.780 122.444 119.950 -0.476 0.000 2.608 197 F HA -0.062 4.465 4.527 -0.000 0.000 0.380 197 F C 0.798 176.577 175.800 -0.034 0.000 1.083 197 F CA 0.122 57.928 58.000 -0.324 0.000 1.266 197 F CB 0.510 39.439 39.000 -0.119 0.000 1.076 197 F HN 0.139 nan 8.300 nan 0.000 0.574 198 Q N 5.876 125.823 119.800 0.244 0.000 2.193 198 Q HA 0.226 4.566 4.340 0.000 0.000 0.246 198 Q C -1.505 174.646 176.000 0.251 0.000 0.959 198 Q CA -1.917 54.044 55.803 0.263 0.000 0.904 198 Q CB 0.668 29.600 28.738 0.324 0.000 1.238 198 Q HN 0.307 nan 8.270 nan 0.000 0.469 199 P HA 0.013 nan 4.420 nan 0.000 0.237 199 P C -0.487 176.654 177.300 -0.265 0.000 1.178 199 P CA 0.726 63.804 63.100 -0.037 0.000 0.766 199 P CB 0.307 31.934 31.700 -0.121 0.000 0.876 200 F N 0.184 120.216 119.950 0.137 0.000 2.402 200 F HA 0.311 4.838 4.527 -0.000 0.000 0.355 200 F C 0.362 176.221 175.800 0.097 0.000 1.123 200 F CA -1.167 56.903 58.000 0.116 0.000 1.021 200 F CB 1.596 40.669 39.000 0.122 0.000 1.160 200 F HN -0.381 nan 8.300 nan 0.000 0.451 201 V N 4.589 124.598 119.914 0.158 0.000 2.667 201 V HA 0.525 4.645 4.120 0.000 0.000 0.308 201 V C -0.802 175.203 176.094 -0.148 0.000 1.048 201 V CA -0.816 61.469 62.300 -0.024 0.000 0.928 201 V CB 2.188 33.930 31.823 -0.134 0.000 1.004 201 V HN 0.424 nan 8.190 nan 0.000 0.444 202 L N 4.023 125.078 121.223 -0.279 0.000 2.349 202 L HA 0.622 4.962 4.340 0.000 0.000 0.278 202 L C -0.988 175.681 176.870 -0.335 0.000 0.996 202 L CA -0.067 54.624 54.840 -0.249 0.000 0.825 202 L CB 1.386 43.324 42.059 -0.202 0.000 1.243 202 L HN 0.423 nan 8.230 nan 0.000 0.412 203 F N 1.783 121.691 119.950 -0.070 0.000 2.415 203 F HA 0.688 5.215 4.527 -0.000 0.000 0.348 203 F C 0.704 176.422 175.800 -0.137 0.000 1.119 203 F CA -0.615 57.323 58.000 -0.104 0.000 1.069 203 F CB 1.891 40.811 39.000 -0.134 0.000 1.124 203 F HN 0.460 nan 8.300 nan 0.000 0.472 204 T N -0.866 113.739 114.554 0.086 0.000 2.907 204 T HA 0.383 4.733 4.350 0.000 0.000 0.292 204 T C 0.036 174.776 174.700 0.068 0.000 1.043 204 T CA -0.929 61.141 62.100 -0.050 0.000 1.003 204 T CB 1.732 70.528 68.868 -0.120 0.000 1.084 204 T HN 0.494 nan 8.240 nan 0.000 0.483 205 N N 0.129 118.877 118.700 0.080 0.000 2.204 205 N HA 0.146 4.886 4.740 0.000 0.000 0.219 205 N C -0.899 174.870 175.510 0.432 0.000 1.151 205 N CA -0.461 52.709 53.050 0.201 0.000 0.867 205 N CB -0.025 38.520 38.487 0.096 0.000 1.043 205 N HN 0.671 nan 8.380 nan 0.000 0.516 206 Y N 0.693 121.160 120.300 0.278 0.000 2.362 206 Y HA 0.303 4.853 4.550 0.000 0.000 0.326 206 Y C 1.278 177.373 175.900 0.326 0.000 1.083 206 Y CA -1.244 57.064 58.100 0.346 0.000 1.073 206 Y CB 1.204 39.973 38.460 0.515 0.000 1.211 206 Y HN 0.046 nan 8.280 nan 0.000 0.433 207 T N 1.496 116.002 114.554 -0.080 0.000 2.760 207 T HA -0.185 4.165 4.350 0.000 0.000 0.269 207 T C 1.740 176.228 174.700 -0.352 0.000 1.047 207 T CA 1.584 63.561 62.100 -0.206 0.000 1.139 207 T CB -0.052 68.481 68.868 -0.558 0.000 0.855 207 T HN 0.659 nan 8.240 nan 0.000 0.471 208 R N 0.105 120.123 120.500 -0.804 0.000 2.127 208 R HA -0.040 4.300 4.340 0.000 0.000 0.238 208 R C 2.124 178.238 176.300 -0.309 0.000 1.134 208 R CA 1.329 57.059 56.100 -0.617 0.000 0.975 208 R CB -0.803 28.986 30.300 -0.850 0.000 0.865 208 R HN 0.616 nan 8.270 nan 0.000 0.447 209 Y N -0.156 120.033 120.300 -0.184 0.000 2.242 209 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 209 Y C 2.516 178.373 175.900 -0.072 0.000 1.137 209 Y CA 0.874 58.938 58.100 -0.060 0.000 1.181 209 Y CB -0.313 38.156 38.460 0.015 0.000 0.989 209 Y HN -0.232 nan 8.280 nan 0.000 0.527 210 V N 0.132 120.072 119.914 0.044 0.000 2.343 210 V HA -0.294 3.826 4.120 0.000 0.000 0.247 210 V C 1.779 177.771 176.094 -0.170 0.000 1.051 210 V CA 2.010 64.218 62.300 -0.155 0.000 1.036 210 V CB -0.527 31.135 31.823 -0.268 0.000 0.654 210 V HN 0.404 nan 8.190 nan 0.000 0.451 211 D N -0.141 120.182 120.400 -0.128 0.000 2.092 211 D HA -0.162 4.479 4.640 0.000 0.000 0.193 211 D C 2.264 178.516 176.300 -0.081 0.000 0.994 211 D CA 1.313 55.242 54.000 -0.119 0.000 0.828 211 D CB -0.251 40.466 40.800 -0.138 0.000 0.963 211 D HN 0.426 nan 8.370 nan 0.000 0.450 212 E N 0.179 120.341 120.200 -0.064 0.000 2.085 212 E HA -0.167 4.183 4.350 0.000 0.000 0.194 212 E C 2.104 178.742 176.600 0.064 0.000 0.994 212 E CA 0.352 56.738 56.400 -0.024 0.000 0.801 212 E CB -0.597 29.065 29.700 -0.063 0.000 0.743 212 E HN 0.320 nan 8.360 nan 0.000 0.453 213 F N 1.620 121.532 119.950 -0.063 0.000 2.126 213 F HA -0.214 4.313 4.527 0.000 0.000 0.299 213 F C 2.269 178.084 175.800 0.025 0.000 1.096 213 F CA 1.062 59.066 58.000 0.006 0.000 1.255 213 F CB -0.232 38.733 39.000 -0.059 0.000 0.997 213 F HN -0.207 nan 8.300 nan 0.000 0.479 214 V N 0.826 120.689 119.914 -0.085 0.000 2.427 214 V HA -0.256 3.864 4.120 0.000 0.000 0.248 214 V C 2.514 178.507 176.094 -0.169 0.000 1.051 214 V CA 1.982 64.161 62.300 -0.200 0.000 1.048 214 V CB -0.649 31.053 31.823 -0.201 0.000 0.666 214 V HN 0.269 nan 8.190 nan 0.000 0.456 215 R N -1.283 119.162 120.500 -0.090 0.000 2.075 215 R HA -0.241 4.099 4.340 0.000 0.000 0.230 215 R C 2.146 178.408 176.300 -0.064 0.000 1.140 215 R CA 2.258 58.321 56.100 -0.063 0.000 0.928 215 R CB -0.654 29.633 30.300 -0.022 0.000 0.834 215 R HN 0.632 nan 8.270 nan 0.000 0.429 216 W N 1.343 122.512 121.300 -0.219 0.000 2.304 216 W HA -0.198 4.462 4.660 0.000 0.000 0.315 216 W C 2.024 178.354 176.519 -0.315 0.000 1.233 216 W CA 2.060 59.265 57.345 -0.233 0.000 1.261 216 W CB -0.848 28.473 29.460 -0.232 0.000 1.150 216 W HN 0.167 nan 8.180 nan 0.000 0.494 217 G N -0.201 108.285 108.800 -0.524 0.000 2.453 217 G HA2 -0.339 3.621 3.960 0.000 0.000 0.215 217 G HA3 -0.339 3.621 3.960 0.000 0.000 0.215 217 G C 1.487 176.055 174.900 -0.555 0.000 1.201 217 G CA 1.609 46.220 45.100 -0.814 0.000 0.784 217 G HN 0.406 nan 8.290 nan 0.000 0.545 218 C N 1.056 120.141 119.300 -0.358 0.000 2.393 218 C HA -0.101 4.359 4.460 0.000 0.000 0.276 218 C C 3.515 178.361 174.990 -0.240 0.000 1.215 218 C CA 1.914 60.782 59.018 -0.250 0.000 1.743 218 C CB -0.923 26.718 27.740 -0.165 0.000 2.044 218 C HN 0.593 nan 8.230 nan 0.000 0.464 219 S N -0.375 115.184 115.700 -0.235 0.000 2.507 219 S HA -0.174 4.296 4.470 0.000 0.000 0.235 219 S C 1.604 176.051 174.600 -0.256 0.000 0.988 219 S CA 1.556 59.640 58.200 -0.194 0.000 0.944 219 S CB -0.366 62.752 63.200 -0.137 0.000 0.762 219 S HN 0.659 nan 8.310 nan 0.000 0.526 220 Q N 1.460 121.017 119.800 -0.406 0.000 2.165 220 Q HA 0.282 4.622 4.340 0.000 0.000 0.197 220 Q C 2.022 177.870 176.000 -0.253 0.000 0.952 220 Q CA 1.384 56.931 55.803 -0.426 0.000 0.848 220 Q CB -0.371 27.872 28.738 -0.826 0.000 0.931 220 Q HN 0.871 nan 8.270 nan 0.000 0.470 221 I N -2.350 118.069 120.570 -0.252 0.000 2.830 221 I HA -0.052 4.118 4.170 0.000 0.000 0.263 221 I C 0.992 177.034 176.117 -0.125 0.000 1.230 221 I CA 0.550 61.751 61.300 -0.165 0.000 1.480 221 I CB -0.103 37.786 38.000 -0.185 0.000 1.095 221 I HN 0.053 nan 8.210 nan 0.000 0.455 222 L N 1.281 122.425 121.223 -0.132 0.000 2.627 222 L HA 0.156 4.496 4.340 0.000 0.000 0.233 222 L C 0.105 176.927 176.870 -0.079 0.000 1.144 222 L CA 1.030 55.813 54.840 -0.095 0.000 0.892 222 L CB -0.848 41.155 42.059 -0.094 0.000 1.039 222 L HN 0.283 nan 8.230 nan 0.000 0.442 223 D N -1.383 118.965 120.400 -0.086 0.000 2.456 223 D HA 0.251 4.891 4.640 0.000 0.000 0.287 223 D C -1.692 174.572 176.300 -0.061 0.000 1.186 223 D CA -2.166 51.793 54.000 -0.068 0.000 0.916 223 D CB 1.067 41.823 40.800 -0.073 0.000 1.029 223 D HN -0.126 nan 8.370 nan 0.000 0.498 224 P HA -0.217 nan 4.420 nan 0.000 0.222 224 P C 0.090 177.364 177.300 -0.044 0.000 1.152 224 P CA 1.287 64.362 63.100 -0.042 0.000 0.838 224 P CB 0.128 31.809 31.700 -0.033 0.000 0.771 225 D N -3.196 117.175 120.400 -0.047 0.000 2.363 225 D HA 0.093 4.733 4.640 0.000 0.000 0.214 225 D C 0.308 176.567 176.300 -0.069 0.000 1.093 225 D CA -0.091 53.879 54.000 -0.049 0.000 0.837 225 D CB -0.369 40.407 40.800 -0.039 0.000 0.948 225 D HN -0.010 nan 8.370 nan 0.000 0.507 226 S N 1.052 116.703 115.700 -0.082 0.000 2.578 226 S HA 0.351 4.821 4.470 0.000 0.000 0.283 226 S C -1.371 173.133 174.600 -0.160 0.000 1.195 226 S CA -1.360 56.768 58.200 -0.121 0.000 1.050 226 S CB 1.370 64.513 63.200 -0.095 0.000 1.012 226 S HN -0.103 nan 8.310 nan 0.000 0.511 227 P HA -0.025 nan 4.420 nan 0.000 0.222 227 P C -0.349 176.796 177.300 -0.259 0.000 1.153 227 P CA 0.667 63.593 63.100 -0.290 0.000 0.798 227 P CB -0.133 31.329 31.700 -0.396 0.000 0.796 228 Y N 1.620 121.850 120.300 -0.117 0.000 2.587 228 Y HA 0.065 4.615 4.550 -0.000 0.000 0.344 228 Y C 2.054 177.859 175.900 -0.159 0.000 1.061 228 Y CA -0.262 57.745 58.100 -0.155 0.000 1.370 228 Y CB -0.403 37.898 38.460 -0.263 0.000 1.163 228 Y HN -0.010 nan 8.280 nan 0.000 0.527 229 I N -0.114 120.460 120.570 0.007 0.000 3.526 229 I HA 0.568 4.738 4.170 0.000 0.000 0.294 229 I C 0.629 176.683 176.117 -0.106 0.000 1.229 229 I CA 0.176 61.456 61.300 -0.035 0.000 1.408 229 I CB 0.456 38.460 38.000 0.006 0.000 1.127 229 I HN 0.428 nan 8.210 nan 0.000 0.439 230 A N 1.345 124.044 122.820 -0.201 0.000 2.587 230 A HA 0.712 5.033 4.320 0.000 0.000 0.293 230 A C -1.784 175.459 177.584 -0.569 0.000 1.087 230 A CA -0.484 51.261 52.037 -0.486 0.000 0.692 230 A CB 1.779 20.320 19.000 -0.766 0.000 1.291 230 A HN 0.240 nan 8.150 nan 0.000 0.407 231 L N 1.449 122.271 121.223 -0.667 0.000 2.324 231 L HA 0.604 4.944 4.340 0.000 0.000 0.274 231 L C 0.070 176.647 176.870 -0.488 0.000 1.012 231 L CA -0.019 54.550 54.840 -0.452 0.000 0.859 231 L CB 1.149 43.034 42.059 -0.289 0.000 1.224 231 L HN 0.623 nan 8.230 nan 0.000 0.429 232 S N 4.463 119.907 115.700 -0.428 0.000 2.481 232 S HA 0.452 4.922 4.470 0.000 0.000 0.276 232 S C -0.145 174.417 174.600 -0.064 0.000 1.247 232 S CA -0.392 57.680 58.200 -0.214 0.000 1.053 232 S CB -0.340 62.829 63.200 -0.053 0.000 0.925 232 S HN 0.788 nan 8.310 nan 0.000 0.491 233 C N 3.864 123.117 119.300 -0.078 0.000 2.470 233 C HA 0.814 5.274 4.460 0.000 0.000 0.341 233 C C 0.836 175.540 174.990 -0.477 0.000 1.190 233 C CA -1.157 57.700 59.018 -0.268 0.000 1.904 233 C CB 0.673 28.439 27.740 0.045 0.000 2.354 233 C HN 0.969 nan 8.230 nan 0.000 0.509 234 A N 1.146 123.361 122.820 -1.007 0.000 2.484 234 A HA 0.505 4.825 4.320 0.000 0.000 0.268 234 A C 1.197 178.527 177.584 -0.423 0.000 1.114 234 A CA 0.811 52.332 52.037 -0.860 0.000 0.780 234 A CB -0.901 17.311 19.000 -1.314 0.000 1.061 234 A HN 2.056 nan 8.150 nan 0.000 0.505 235 G N 0.966 109.591 108.800 -0.291 0.000 2.421 235 G HA2 0.296 4.256 3.960 0.000 0.000 0.188 235 G HA3 0.296 4.256 3.960 0.000 0.000 0.188 235 G C 1.276 176.164 174.900 -0.019 0.000 1.001 235 G CA 0.756 45.811 45.100 -0.076 0.000 0.693 235 G HN 2.547 nan 8.290 nan 0.000 0.479 236 G N -0.701 108.087 108.800 -0.021 0.000 2.184 236 G HA2 -0.063 3.897 3.960 0.000 0.000 0.206 236 G HA3 -0.063 3.897 3.960 0.000 0.000 0.206 236 G C 0.181 175.150 174.900 0.115 0.000 0.995 236 G CA 0.183 45.319 45.100 0.061 0.000 0.651 236 G HN 1.180 nan 8.290 nan 0.000 0.511 237 I N 1.237 121.860 120.570 0.087 0.000 2.533 237 I HA 0.375 4.545 4.170 0.000 0.000 0.284 237 I C 0.443 176.671 176.117 0.184 0.000 1.109 237 I CA -0.717 60.655 61.300 0.120 0.000 1.412 237 I CB 0.526 38.576 38.000 0.082 0.000 1.396 237 I HN 0.224 nan 8.210 nan 0.000 0.543 238 W N 7.762 129.053 121.300 -0.014 0.000 2.532 238 W HA 0.502 5.162 4.660 -0.000 0.000 0.321 238 W C -1.693 174.809 176.519 -0.028 0.000 1.037 238 W CA -0.775 56.546 57.345 -0.041 0.000 1.220 238 W CB 1.479 30.909 29.460 -0.050 0.000 1.361 238 W HN 0.195 nan 8.180 nan 0.000 0.468 239 I N 6.111 126.479 120.570 -0.337 0.000 2.406 239 I HA 0.306 4.476 4.170 0.000 0.000 0.290 239 I C 0.607 176.541 176.117 -0.305 0.000 0.999 239 I CA -0.322 60.849 61.300 -0.215 0.000 1.124 239 I CB 1.287 39.190 38.000 -0.161 0.000 1.289 239 I HN 0.377 nan 8.210 nan 0.000 0.441 240 T N 1.641 116.123 114.554 -0.120 0.000 2.645 240 T HA 0.750 5.100 4.350 0.000 0.000 0.273 240 T C 0.976 175.645 174.700 -0.051 0.000 0.960 240 T CA 0.046 62.097 62.100 -0.082 0.000 1.051 240 T CB 1.648 70.544 68.868 0.047 0.000 1.366 240 T HN 0.420 nan 8.240 nan 0.000 0.536 241 A N 0.240 123.041 122.820 -0.033 0.000 1.832 241 A HA 0.083 4.403 4.320 0.000 0.000 0.214 241 A C 1.743 179.320 177.584 -0.011 0.000 1.200 241 A CA 0.929 52.948 52.037 -0.031 0.000 0.610 241 A CB -1.083 17.901 19.000 -0.026 0.000 0.842 241 A HN 0.812 nan 8.150 nan 0.000 0.444 242 E N 1.368 121.572 120.200 0.007 0.000 2.565 242 E HA 0.006 4.356 4.350 0.000 0.000 0.212 242 E C -0.670 175.944 176.600 0.024 0.000 1.341 242 E CA 0.280 56.689 56.400 0.015 0.000 1.236 242 E CB -0.841 28.873 29.700 0.024 0.000 1.246 242 E HN 0.389 nan 8.360 nan 0.000 0.446 243 T N 1.221 115.784 114.554 0.014 0.000 2.797 243 T HA 0.229 4.579 4.350 0.000 0.000 0.279 243 T C -0.093 174.613 174.700 0.010 0.000 0.991 243 T CA -0.750 61.362 62.100 0.021 0.000 0.979 243 T CB 1.831 70.709 68.868 0.016 0.000 0.943 243 T HN -0.049 nan 8.240 nan 0.000 0.444 244 E N 1.961 122.171 120.200 0.016 0.000 2.227 244 E HA 0.504 4.854 4.350 0.000 0.000 0.282 244 E C 0.150 176.758 176.600 0.012 0.000 1.015 244 E CA -0.301 56.106 56.400 0.011 0.000 0.823 244 E CB 1.430 31.138 29.700 0.014 0.000 1.081 244 E HN 0.991 nan 8.360 nan 0.000 0.396 245 A N 4.823 127.646 122.820 0.006 0.000 2.238 245 A HA -0.091 4.229 4.320 0.000 0.000 0.273 245 A C -2.031 175.557 177.584 0.007 0.000 1.399 245 A CA -0.199 51.843 52.037 0.008 0.000 0.723 245 A CB -1.218 17.791 19.000 0.015 0.000 1.170 245 A HN 0.431 nan 8.150 nan 0.000 0.336 246 P HA 0.147 nan 4.420 nan 0.000 0.249 246 P C 1.038 178.335 177.300 -0.006 0.000 1.229 246 P CA 0.800 63.892 63.100 -0.014 0.000 0.788 246 P CB 0.349 32.026 31.700 -0.039 0.000 1.072 247 E N 0.756 120.957 120.200 0.002 0.000 2.085 247 E HA -0.187 4.163 4.350 0.000 0.000 0.194 247 E C 0.441 177.059 176.600 0.030 0.000 0.994 247 E CA 1.212 57.617 56.400 0.009 0.000 0.801 247 E CB -0.829 28.877 29.700 0.010 0.000 0.743 247 E HN 0.408 nan 8.360 nan 0.000 0.453 248 E N 0.501 120.728 120.200 0.044 0.000 2.280 248 E HA 0.458 4.808 4.350 0.000 0.000 0.279 248 E C -0.523 176.131 176.600 0.091 0.000 1.325 248 E CA -0.149 56.295 56.400 0.073 0.000 1.486 248 E CB 0.399 30.141 29.700 0.070 0.000 1.466 248 E HN 0.235 nan 8.360 nan 0.000 0.473 254 A N -0.256 122.675 122.820 0.185 0.000 1.969 254 A HA -0.103 4.217 4.320 0.000 0.000 0.218 254 A C 1.743 179.348 177.584 0.035 0.000 1.169 254 A CA 1.599 53.672 52.037 0.060 0.000 0.635 254 A CB -0.728 18.189 19.000 -0.138 0.000 0.810 254 A HN 0.630 nan 8.150 nan 0.000 0.445 255 W N 0.238 121.635 121.300 0.163 0.000 2.595 255 W HA -0.011 4.649 4.660 -0.000 0.000 0.257 255 W C 2.093 178.659 176.519 0.077 0.000 1.267 255 W CA 1.332 58.761 57.345 0.140 0.000 1.300 255 W CB -0.061 29.484 29.460 0.141 0.000 1.120 255 W HN 0.489 nan 8.180 nan 0.000 0.618 256 K N 1.156 121.696 120.400 0.233 0.000 2.128 256 K HA -0.078 4.242 4.320 0.000 0.000 0.202 256 K C 2.367 178.963 176.600 -0.006 0.000 1.050 256 K CA 1.731 58.089 56.287 0.117 0.000 0.966 256 K CB 0.006 32.564 32.500 0.096 0.000 0.759 256 K HN -0.093 nan 8.250 nan 0.000 0.454 257 K N 0.640 120.976 120.400 -0.106 0.000 2.361 257 K HA 0.022 4.342 4.320 0.000 0.000 0.196 257 K C -0.277 175.853 176.600 -0.784 0.000 1.039 257 K CA 0.904 56.952 56.287 -0.398 0.000 1.001 257 K CB -0.310 31.924 32.500 -0.444 0.000 0.795 257 K HN 0.431 nan 8.250 nan 0.000 0.495 258 H N -1.036 117.978 119.070 -0.094 0.000 2.689 258 H HA 0.283 4.839 4.556 0.000 0.000 0.346 258 H C 0.595 175.899 175.328 -0.040 0.000 1.037 258 H CA -0.712 55.251 56.048 -0.142 0.000 1.234 258 H CB 2.181 31.818 29.762 -0.207 0.000 1.572 258 H HN 0.178 nan 8.280 nan 0.000 0.524 259 Q N 2.361 122.228 119.800 0.112 0.000 2.084 259 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 259 Q C -0.131 175.975 176.000 0.177 0.000 0.978 259 Q CA 1.416 57.326 55.803 0.178 0.000 0.844 259 Q CB 0.272 29.175 28.738 0.274 0.000 0.898 259 Q HN 0.629 nan 8.270 nan 0.000 0.426 260 M N 1.339 121.033 119.600 0.157 0.000 2.720 260 M HA 0.308 4.788 4.480 0.000 0.000 0.250 260 M C -2.437 173.877 176.300 0.024 0.000 1.280 260 M CA -1.811 53.556 55.300 0.111 0.000 0.579 260 M CB 1.998 34.645 32.600 0.079 0.000 1.469 260 M HN -0.107 nan 8.290 nan 0.000 0.416 261 P HA 0.087 nan 4.420 nan 0.000 0.264 261 P C -0.717 176.328 177.300 -0.424 0.000 1.179 261 P CA 0.383 63.215 63.100 -0.446 0.000 0.763 261 P CB 0.954 32.202 31.700 -0.753 0.000 0.806 262 A N 3.371 125.751 122.820 -0.734 0.000 2.387 262 A HA 0.821 5.141 4.320 0.000 0.000 0.303 262 A C -1.426 175.575 177.584 -0.971 0.000 1.145 262 A CA -0.639 51.057 52.037 -0.569 0.000 0.801 262 A CB 1.502 20.212 19.000 -0.482 0.000 1.342 262 A HN 0.578 nan 8.150 nan 0.000 0.440 263 W N 1.098 122.024 121.300 -0.624 0.000 3.211 263 W HA 0.360 5.020 4.660 -0.000 0.000 0.335 263 W C -1.219 175.008 176.519 -0.487 0.000 1.113 263 W CA -0.286 56.810 57.345 -0.415 0.000 1.235 263 W CB 1.555 30.996 29.460 -0.032 0.000 1.365 263 W HN 0.716 nan 8.180 nan 0.000 0.476 264 H N 3.889 123.026 119.070 0.112 0.000 2.505 264 H HA 0.308 4.864 4.556 -0.000 0.000 0.338 264 H C -0.718 174.633 175.328 0.038 0.000 1.057 264 H CA -0.911 55.176 56.048 0.064 0.000 1.202 264 H CB 3.017 32.729 29.762 -0.083 0.000 1.466 264 H HN 0.130 nan 8.280 nan 0.000 0.499 265 L N 5.279 126.627 121.223 0.208 0.000 2.287 265 L HA 0.140 4.480 4.340 0.000 0.000 0.280 265 L C 0.145 177.071 176.870 0.094 0.000 1.055 265 L CA -0.585 54.239 54.840 -0.027 0.000 0.863 265 L CB 0.156 42.048 42.059 -0.278 0.000 1.245 265 L HN 0.467 nan 8.230 nan 0.000 0.432 266 V N 2.578 122.505 119.914 0.022 0.000 2.953 266 V HA 0.833 4.953 4.120 0.000 0.000 0.304 266 V C 0.277 176.448 176.094 0.127 0.000 1.073 266 V CA 0.267 62.623 62.300 0.093 0.000 1.064 266 V CB 1.409 33.257 31.823 0.042 0.000 1.047 266 V HN 0.862 nan 8.190 nan 0.000 0.478 267 T N 0.803 115.436 114.554 0.132 0.000 2.930 267 T HA 0.737 5.087 4.350 0.000 0.000 0.290 267 T C 1.036 175.779 174.700 0.072 0.000 1.052 267 T CA -0.241 61.903 62.100 0.074 0.000 1.017 267 T CB 1.540 70.426 68.868 0.029 0.000 1.137 267 T HN 1.524 nan 8.240 nan 0.000 0.511 268 A N 0.941 123.786 122.820 0.042 0.000 2.032 268 A HA -0.068 4.252 4.320 0.000 0.000 0.221 268 A C 1.506 179.125 177.584 0.059 0.000 1.165 268 A CA 1.817 53.885 52.037 0.051 0.000 0.645 268 A CB -0.814 18.202 19.000 0.026 0.000 0.807 268 A HN 0.951 nan 8.150 nan 0.000 0.453 269 D N -2.299 118.136 120.400 0.058 0.000 2.593 269 D HA 0.302 4.942 4.640 0.000 0.000 0.241 269 D C 0.769 177.127 176.300 0.097 0.000 1.257 269 D CA 0.291 54.332 54.000 0.068 0.000 0.828 269 D CB -0.871 39.961 40.800 0.053 0.000 1.049 269 D HN 0.673 nan 8.370 nan 0.000 0.490 270 G N 1.629 110.498 108.800 0.115 0.000 2.372 270 G HA2 -0.273 3.687 3.960 0.000 0.000 0.297 270 G HA3 -0.273 3.687 3.960 0.000 0.000 0.297 270 G C 0.299 175.313 174.900 0.189 0.000 1.005 270 G CA 0.054 45.241 45.100 0.146 0.000 1.173 270 G HN 0.350 nan 8.290 nan 0.000 0.511 271 Q N -1.004 118.915 119.800 0.198 0.000 2.055 271 Q HA 0.272 4.612 4.340 0.000 0.000 0.226 271 Q C 1.405 177.541 176.000 0.227 0.000 0.805 271 Q CA 0.366 56.324 55.803 0.258 0.000 1.072 271 Q CB 0.747 29.584 28.738 0.165 0.000 1.219 271 Q HN 0.619 nan 8.270 nan 0.000 0.451 272 G N 0.646 109.616 108.800 0.283 0.000 2.735 272 G HA2 0.579 4.539 3.960 0.000 0.000 0.192 272 G HA3 0.579 4.539 3.960 0.000 0.000 0.192 272 G C -0.022 175.117 174.900 0.398 0.000 1.547 272 G CA -0.257 45.073 45.100 0.384 0.000 1.080 272 G HN 0.154 nan 8.290 nan 0.000 0.569 273 I N -0.529 120.275 120.570 0.390 0.000 2.569 273 I HA 0.303 4.473 4.170 0.000 0.000 0.290 273 I C -0.761 175.562 176.117 0.344 0.000 1.088 273 I CA -0.433 61.092 61.300 0.375 0.000 1.047 273 I CB 2.629 40.867 38.000 0.396 0.000 1.237 273 I HN 0.202 nan 8.210 nan 0.000 0.421 274 T N 6.580 121.276 114.554 0.236 0.000 2.794 274 T HA 0.423 4.773 4.350 0.000 0.000 0.280 274 T C -0.672 173.928 174.700 -0.165 0.000 0.987 274 T CA -0.372 61.796 62.100 0.114 0.000 0.993 274 T CB 1.261 70.287 68.868 0.263 0.000 0.939 274 T HN 0.221 nan 8.240 nan 0.000 0.449 275 L N 5.727 126.710 121.223 -0.400 0.000 2.318 275 L HA 0.583 4.923 4.340 0.000 0.000 0.277 275 L C -1.155 175.583 176.870 -0.220 0.000 1.008 275 L CA -0.611 53.911 54.840 -0.529 0.000 0.846 275 L CB 0.998 42.288 42.059 -1.281 0.000 1.220 275 L HN 0.384 nan 8.230 nan 0.000 0.423 276 V N 4.743 124.592 119.914 -0.109 0.000 2.370 276 V HA 0.292 4.412 4.120 0.000 0.000 0.283 276 V C 0.275 176.477 176.094 0.181 0.000 1.023 276 V CA -0.771 61.579 62.300 0.083 0.000 0.857 276 V CB 1.573 33.526 31.823 0.218 0.000 0.985 276 V HN 0.766 nan 8.190 nan 0.000 0.443 277 N N 5.757 124.594 118.700 0.229 0.000 2.602 277 N HA 0.294 5.034 4.740 0.000 0.000 0.238 277 N C -0.235 175.416 175.510 0.236 0.000 1.084 277 N CA -0.465 52.745 53.050 0.268 0.000 0.952 277 N CB 0.284 39.023 38.487 0.420 0.000 1.244 277 N HN 0.750 nan 8.380 nan 0.000 0.512 278 I N -0.020 120.653 120.570 0.172 0.000 2.581 278 I HA 0.549 4.719 4.170 0.000 0.000 0.288 278 I C 1.198 177.385 176.117 0.117 0.000 1.047 278 I CA -0.891 60.457 61.300 0.081 0.000 1.374 278 I CB 0.889 38.845 38.000 -0.074 0.000 1.423 278 I HN 0.317 nan 8.210 nan 0.000 0.549 279 G N 3.999 112.864 108.800 0.108 0.000 2.781 279 G HA2 0.235 4.195 3.960 0.000 0.000 0.157 279 G HA3 0.235 4.195 3.960 0.000 0.000 0.157 279 G C 0.018 174.982 174.900 0.107 0.000 1.823 279 G CA 0.288 45.474 45.100 0.144 0.000 0.932 279 G HN 0.631 nan 8.290 nan 0.000 0.398 280 V N -0.968 118.997 119.914 0.085 0.000 2.823 280 V HA 0.748 4.868 4.120 0.000 0.000 0.312 280 V C 0.205 176.317 176.094 0.029 0.000 1.072 280 V CA 0.853 63.194 62.300 0.068 0.000 0.937 280 V CB 1.065 32.949 31.823 0.102 0.000 1.013 280 V HN 2.248 nan 8.190 nan 0.000 0.430 281 G N 5.581 114.385 108.800 0.006 0.000 2.675 281 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 281 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 281 G C -2.688 172.180 174.900 -0.053 0.000 1.215 281 G CA -0.178 44.918 45.100 -0.008 0.000 0.777 281 G HN 0.641 nan 8.290 nan 0.000 0.638 282 P HA 0.030 nan 4.420 nan 0.000 0.219 282 P C 2.114 179.361 177.300 -0.089 0.000 1.150 282 P CA 1.561 64.608 63.100 -0.089 0.000 0.814 282 P CB 0.181 31.838 31.700 -0.072 0.000 0.787 283 S N -0.540 115.128 115.700 -0.053 0.000 2.351 283 S HA -0.185 4.285 4.470 0.000 0.000 0.220 283 S C 1.888 176.431 174.600 -0.095 0.000 1.035 283 S CA 1.386 59.556 58.200 -0.049 0.000 1.031 283 S CB -1.107 62.086 63.200 -0.011 0.000 0.928 283 S HN 0.237 nan 8.310 nan 0.000 0.433 284 N N 1.203 119.843 118.700 -0.102 0.000 2.166 284 N HA -0.076 4.664 4.740 0.000 0.000 0.186 284 N C 1.909 177.274 175.510 -0.242 0.000 1.019 284 N CA 1.147 54.103 53.050 -0.157 0.000 0.856 284 N CB -0.351 38.074 38.487 -0.103 0.000 0.993 284 N HN 0.398 nan 8.380 nan 0.000 0.426 285 A N 2.191 124.862 122.820 -0.249 0.000 1.865 285 A HA -0.178 4.142 4.320 0.000 0.000 0.217 285 A C 2.232 179.596 177.584 -0.366 0.000 1.191 285 A CA 1.309 53.120 52.037 -0.375 0.000 0.623 285 A CB -0.509 18.288 19.000 -0.338 0.000 0.826 285 A HN 0.089 nan 8.150 nan 0.000 0.444 286 K N -0.518 119.735 120.400 -0.246 0.000 2.044 286 K HA -0.155 4.165 4.320 0.000 0.000 0.210 286 K C 2.080 178.556 176.600 -0.207 0.000 1.049 286 K CA 2.218 58.395 56.287 -0.182 0.000 0.927 286 K CB -0.847 31.585 32.500 -0.112 0.000 0.713 286 K HN 0.499 nan 8.250 nan 0.000 0.443 287 T N 1.893 116.306 114.554 -0.235 0.000 2.622 287 T HA -0.188 4.162 4.350 0.000 0.000 0.266 287 T C 1.932 176.370 174.700 -0.436 0.000 1.047 287 T CA 1.598 63.514 62.100 -0.307 0.000 1.159 287 T CB -0.316 68.372 68.868 -0.300 0.000 0.863 287 T HN 0.237 nan 8.240 nan 0.000 0.422 288 I N 0.687 121.023 120.570 -0.390 0.000 2.264 288 I HA -0.145 4.025 4.170 0.000 0.000 0.248 288 I C 2.394 178.340 176.117 -0.284 0.000 1.111 288 I CA 1.015 62.138 61.300 -0.295 0.000 1.382 288 I CB -0.446 37.407 38.000 -0.246 0.000 1.060 288 I HN 0.306 nan 8.210 nan 0.000 0.418 289 C N 0.491 119.561 119.300 -0.384 0.000 2.425 289 C HA -0.136 4.324 4.460 0.000 0.000 0.277 289 C C 2.374 177.272 174.990 -0.153 0.000 1.280 289 C CA 0.882 59.697 59.018 -0.337 0.000 1.744 289 C CB -1.282 26.251 27.740 -0.344 0.000 1.989 289 C HN 0.532 nan 8.230 nan 0.000 0.491 290 D N -0.124 120.138 120.400 -0.230 0.000 2.123 290 D HA -0.114 4.526 4.640 0.000 0.000 0.196 290 D C 1.945 178.008 176.300 -0.395 0.000 0.992 290 D CA 1.373 55.198 54.000 -0.291 0.000 0.833 290 D CB -0.400 40.211 40.800 -0.315 0.000 0.954 290 D HN 0.606 nan 8.370 nan 0.000 0.455 291 H N -0.139 118.846 119.070 -0.142 0.000 2.384 291 H HA 0.104 4.660 4.556 0.000 0.000 0.300 291 H C 2.335 177.528 175.328 -0.226 0.000 1.057 291 H CA 0.101 56.048 56.048 -0.168 0.000 1.370 291 H CB -0.597 29.113 29.762 -0.087 0.000 1.417 291 H HN 0.113 nan 8.280 nan 0.000 0.527 292 L N 0.829 122.025 121.223 -0.045 0.000 2.265 292 L HA -0.103 4.237 4.340 0.000 0.000 0.215 292 L C 2.400 179.312 176.870 0.071 0.000 1.117 292 L CA 0.703 55.542 54.840 -0.001 0.000 0.782 292 L CB -0.252 41.885 42.059 0.131 0.000 0.914 292 L HN 0.208 nan 8.230 nan 0.000 0.441 293 A N -0.750 122.027 122.820 -0.072 0.000 2.015 293 A HA -0.147 4.173 4.320 0.000 0.000 0.219 293 A C 2.212 179.576 177.584 -0.366 0.000 1.163 293 A CA 1.433 53.333 52.037 -0.227 0.000 0.646 293 A CB -0.766 17.749 19.000 -0.808 0.000 0.806 293 A HN 0.389 nan 8.150 nan 0.000 0.448 294 V N -1.955 117.642 119.914 -0.529 0.000 2.759 294 V HA -0.080 4.040 4.120 0.000 0.000 0.256 294 V C 1.850 177.914 176.094 -0.050 0.000 1.080 294 V CA 1.711 63.739 62.300 -0.453 0.000 1.101 294 V CB -0.844 30.724 31.823 -0.424 0.000 0.698 294 V HN 0.442 nan 8.190 nan 0.000 0.477 295 L N -0.295 120.886 121.223 -0.070 0.000 2.610 295 L HA 0.230 4.570 4.340 0.000 0.000 0.232 295 L C 0.879 177.710 176.870 -0.064 0.000 1.149 295 L CA -0.013 54.802 54.840 -0.042 0.000 0.872 295 L CB -0.488 41.485 42.059 -0.143 0.000 0.992 295 L HN 0.320 nan 8.230 nan 0.000 0.447 296 R N -0.544 119.900 120.500 -0.094 0.000 2.974 296 R HA -0.136 4.204 4.340 0.000 0.000 0.258 296 R C -2.317 173.911 176.300 -0.119 0.000 0.892 296 R CA 0.063 56.076 56.100 -0.146 0.000 0.664 296 R CB -1.830 28.260 30.300 -0.349 0.000 1.478 296 R HN 0.209 nan 8.270 nan 0.000 0.498 297 P HA 0.154 nan 4.420 nan 0.000 0.274 297 P C 0.551 177.700 177.300 -0.252 0.000 1.231 297 P CA -0.480 62.532 63.100 -0.146 0.000 0.790 297 P CB 0.671 32.343 31.700 -0.048 0.000 0.951 298 D N -0.308 119.870 120.400 -0.369 0.000 2.162 298 D HA 0.044 4.684 4.640 0.000 0.000 0.205 298 D C 0.281 176.376 176.300 -0.342 0.000 0.964 298 D CA 1.241 54.983 54.000 -0.430 0.000 0.847 298 D CB 0.258 40.553 40.800 -0.842 0.000 0.988 298 D HN 0.080 nan 8.370 nan 0.000 0.480 299 V N -0.066 119.659 119.914 -0.315 0.000 3.098 299 V HA 0.478 4.598 4.120 0.000 0.000 0.294 299 V C -2.055 174.086 176.094 0.078 0.000 1.351 299 V CA -0.953 61.275 62.300 -0.121 0.000 0.999 299 V CB 1.943 33.776 31.823 0.018 0.000 1.104 299 V HN 0.194 nan 8.190 nan 0.000 0.438 300 W N 6.255 127.601 121.300 0.077 0.000 2.781 300 W HA 0.850 5.510 4.660 0.000 0.000 0.333 300 W C -2.186 174.419 176.519 0.144 0.000 1.047 300 W CA -1.735 55.634 57.345 0.040 0.000 1.236 300 W CB 0.804 30.299 29.460 0.057 0.000 1.394 300 W HN 0.403 nan 8.180 nan 0.000 0.466 301 L N 4.888 126.302 121.223 0.319 0.000 2.329 301 L HA 0.542 4.882 4.340 0.000 0.000 0.279 301 L C -0.094 176.918 176.870 0.237 0.000 1.014 301 L CA -1.546 53.455 54.840 0.268 0.000 0.814 301 L CB 1.778 43.930 42.059 0.154 0.000 1.257 301 L HN 0.658 nan 8.230 nan 0.000 0.424 302 M N 4.698 124.448 119.600 0.250 0.000 2.063 302 M HA 0.525 5.005 4.480 0.000 0.000 0.348 302 M C -1.305 175.048 176.300 0.088 0.000 1.180 302 M CA 0.245 55.657 55.300 0.187 0.000 1.059 302 M CB 0.219 32.915 32.600 0.159 0.000 1.544 302 M HN 0.332 nan 8.290 nan 0.000 0.447 303 I N 5.538 126.092 120.570 -0.027 0.000 2.411 303 I HA 0.833 5.003 4.170 0.000 0.000 0.284 303 I C 0.242 176.193 176.117 -0.276 0.000 1.012 303 I CA 0.019 61.210 61.300 -0.182 0.000 1.119 303 I CB 1.511 39.286 38.000 -0.376 0.000 1.261 303 I HN 0.822 nan 8.210 nan 0.000 0.448 304 G N 4.373 113.181 108.800 0.013 0.000 2.606 304 G HA2 0.357 4.317 3.960 0.000 0.000 0.300 304 G HA3 0.357 4.317 3.960 0.000 0.000 0.300 304 G C -1.376 173.698 174.900 0.290 0.000 1.360 304 G CA -0.709 44.388 45.100 -0.006 0.000 0.783 304 G HN 0.601 nan 8.290 nan 0.000 0.484 305 H N -1.877 117.349 119.070 0.260 0.000 2.505 305 H HA 0.721 5.278 4.556 0.000 0.000 0.355 305 H C 0.133 175.473 175.328 0.021 0.000 1.179 305 H CA 0.070 56.197 56.048 0.131 0.000 1.343 305 H CB 1.133 30.848 29.762 -0.078 0.000 1.501 305 H HN 1.120 nan 8.280 nan 0.000 0.569 306 C N -0.119 119.169 119.300 -0.020 0.000 3.332 306 C HA 0.793 5.253 4.460 0.000 0.000 0.329 306 C C 0.389 175.383 174.990 0.007 0.000 1.434 306 C CA -0.505 58.482 59.018 -0.052 0.000 1.314 306 C CB 1.166 28.877 27.740 -0.047 0.000 1.664 306 C HN 1.111 nan 8.230 nan 0.000 0.457 307 G N 0.449 109.263 108.800 0.022 0.000 2.347 307 G HA2 0.590 4.550 3.960 0.000 0.000 0.314 307 G HA3 0.590 4.550 3.960 0.000 0.000 0.314 307 G C 0.209 175.129 174.900 0.032 0.000 1.126 307 G CA 0.130 45.273 45.100 0.072 0.000 0.929 307 G HN 1.480 nan 8.290 nan 0.000 0.441 308 G N 0.953 109.773 108.800 0.034 0.000 2.380 308 G HA2 0.410 4.370 3.960 0.000 0.000 0.262 308 G HA3 0.410 4.370 3.960 0.000 0.000 0.262 308 G C 0.590 175.537 174.900 0.078 0.000 1.243 308 G CA -0.559 44.554 45.100 0.021 0.000 0.865 308 G HN 0.597 nan 8.290 nan 0.000 0.513 309 L N 2.129 123.391 121.223 0.064 0.000 2.769 309 L HA 0.310 4.650 4.340 0.000 0.000 0.240 309 L C 0.599 177.580 176.870 0.185 0.000 1.163 309 L CA -0.186 54.745 54.840 0.152 0.000 0.962 309 L CB -0.106 42.020 42.059 0.111 0.000 1.258 309 L HN 0.228 nan 8.230 nan 0.000 0.513 310 R N 0.173 120.715 120.500 0.070 0.000 2.445 310 R HA 0.167 4.507 4.340 0.000 0.000 0.308 310 R C 0.766 176.934 176.300 -0.221 0.000 0.961 310 R CA -0.481 55.620 56.100 0.002 0.000 0.862 310 R CB 1.760 32.049 30.300 -0.017 0.000 1.144 310 R HN -0.121 nan 8.270 nan 0.000 0.447 311 E N 1.910 121.899 120.200 -0.352 0.000 2.086 311 E HA -0.228 4.122 4.350 0.000 0.000 0.200 311 E C 1.054 177.467 176.600 -0.311 0.000 1.012 311 E CA 2.576 58.617 56.400 -0.598 0.000 0.812 311 E CB 0.073 29.635 29.700 -0.229 0.000 0.743 311 E HN 0.616 nan 8.360 nan 0.000 0.453 312 S N -0.514 115.088 115.700 -0.164 0.000 2.603 312 S HA -0.059 4.411 4.470 0.000 0.000 0.229 312 S C 0.680 175.220 174.600 -0.100 0.000 0.972 312 S CA -0.023 58.112 58.200 -0.108 0.000 0.935 312 S CB -0.249 62.911 63.200 -0.067 0.000 0.769 312 S HN 0.272 nan 8.310 nan 0.000 0.536 313 Q N 0.943 120.675 119.800 -0.113 0.000 2.340 313 Q HA 0.636 4.976 4.340 0.000 0.000 0.249 313 Q C -0.449 175.502 176.000 -0.082 0.000 0.957 313 Q CA -0.134 55.618 55.803 -0.086 0.000 0.882 313 Q CB 1.221 29.918 28.738 -0.068 0.000 1.235 313 Q HN 0.507 nan 8.270 nan 0.000 0.439 314 A N 2.577 125.351 122.820 -0.076 0.000 2.365 314 A HA 0.502 4.822 4.320 0.000 0.000 0.318 314 A C -0.317 177.239 177.584 -0.046 0.000 1.091 314 A CA -0.799 51.199 52.037 -0.064 0.000 0.763 314 A CB 0.706 19.648 19.000 -0.096 0.000 1.248 314 A HN 0.762 nan 8.150 nan 0.000 0.442 315 I N 1.421 122.001 120.570 0.017 0.000 2.880 315 I HA 0.144 4.314 4.170 0.000 0.000 0.296 315 I C 1.577 177.711 176.117 0.029 0.000 1.220 315 I CA 2.098 63.432 61.300 0.057 0.000 1.435 315 I CB 0.330 38.434 38.000 0.174 0.000 1.339 315 I HN 1.152 nan 8.210 nan 0.000 0.583 316 G N 3.887 112.701 108.800 0.022 0.000 2.258 316 G HA2 -0.220 3.740 3.960 0.000 0.000 0.233 316 G HA3 -0.220 3.740 3.960 0.000 0.000 0.233 316 G C 0.082 174.771 174.900 -0.352 0.000 1.006 316 G CA -0.199 44.857 45.100 -0.074 0.000 0.620 316 G HN 0.597 nan 8.290 nan 0.000 0.511 317 D N 0.102 120.337 120.400 -0.275 0.000 2.368 317 D HA 0.512 5.152 4.640 0.000 0.000 0.240 317 D C 0.415 176.492 176.300 -0.371 0.000 1.169 317 D CA 0.323 54.117 54.000 -0.344 0.000 0.906 317 D CB 0.226 40.930 40.800 -0.159 0.000 1.187 317 D HN 0.386 nan 8.370 nan 0.000 0.435 318 Y N -0.760 119.512 120.300 -0.047 0.000 2.457 318 Y HA 0.516 5.066 4.550 -0.000 0.000 0.333 318 Y C 0.102 175.981 175.900 -0.036 0.000 1.119 318 Y CA -1.033 57.034 58.100 -0.056 0.000 1.143 318 Y CB 1.525 39.960 38.460 -0.042 0.000 1.230 318 Y HN -0.079 nan 8.280 nan 0.000 0.469 319 V N 4.046 124.060 119.914 0.167 0.000 2.409 319 V HA 0.211 4.331 4.120 0.000 0.000 0.290 319 V C -1.083 175.052 176.094 0.068 0.000 1.017 319 V CA -0.673 61.668 62.300 0.068 0.000 0.841 319 V CB 1.599 33.433 31.823 0.018 0.000 1.003 319 V HN 0.489 nan 8.190 nan 0.000 0.426 320 L N 5.838 127.084 121.223 0.038 0.000 2.259 320 L HA 0.802 5.142 4.340 0.000 0.000 0.288 320 L C 0.644 177.495 176.870 -0.031 0.000 1.051 320 L CA -0.010 54.855 54.840 0.041 0.000 0.824 320 L CB 0.790 42.892 42.059 0.070 0.000 1.206 320 L HN 0.724 nan 8.230 nan 0.000 0.429 321 A N 4.214 127.021 122.820 -0.022 0.000 2.488 321 A HA 0.243 4.563 4.320 0.000 0.000 0.249 321 A C 0.668 178.207 177.584 -0.074 0.000 1.083 321 A CA 0.545 52.495 52.037 -0.145 0.000 0.768 321 A CB -0.352 18.488 19.000 -0.266 0.000 1.017 321 A HN 1.032 nan 8.150 nan 0.000 0.496 322 H N 0.579 119.524 119.070 -0.210 0.000 2.893 322 H HA 0.649 5.205 4.556 0.000 0.000 0.270 322 H C 0.058 175.276 175.328 -0.183 0.000 1.095 322 H CA 0.097 56.066 56.048 -0.132 0.000 1.186 322 H CB 0.297 30.016 29.762 -0.073 0.000 1.562 322 H HN 0.905 nan 8.280 nan 0.000 0.536 323 A N 0.675 123.408 122.820 -0.145 0.000 2.583 323 A HA 0.517 4.837 4.320 0.000 0.000 0.292 323 A C -2.370 174.882 177.584 -0.552 0.000 1.045 323 A CA -0.820 51.065 52.037 -0.253 0.000 0.672 323 A CB 0.913 19.819 19.000 -0.157 0.000 1.283 323 A HN 0.260 nan 8.150 nan 0.000 0.419 324 Y N -0.212 120.080 120.300 -0.012 0.000 2.406 324 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 324 Y C -0.345 175.507 175.900 -0.080 0.000 0.975 324 Y CA -0.684 57.386 58.100 -0.052 0.000 1.056 324 Y CB 2.136 40.557 38.460 -0.064 0.000 1.210 324 Y HN 0.618 nan 8.280 nan 0.000 0.448 325 L N 4.870 126.110 121.223 0.027 0.000 2.268 325 L HA 0.494 4.834 4.340 0.000 0.000 0.289 325 L C -0.379 176.471 176.870 -0.033 0.000 1.064 325 L CA -0.582 54.241 54.840 -0.028 0.000 0.824 325 L CB 0.233 42.239 42.059 -0.089 0.000 1.202 325 L HN 0.543 nan 8.230 nan 0.000 0.433 326 R N 4.208 124.689 120.500 -0.032 0.000 2.308 326 R HA 0.215 4.555 4.340 0.000 0.000 0.325 326 R C -0.608 175.625 176.300 -0.110 0.000 1.161 326 R CA -0.139 55.918 56.100 -0.072 0.000 1.022 326 R CB 0.262 30.519 30.300 -0.071 0.000 1.091 326 R HN 0.546 nan 8.270 nan 0.000 0.497 327 D N 0.952 121.245 120.400 -0.177 0.000 2.538 327 D HA -0.038 4.602 4.640 0.000 0.000 0.231 327 D C 0.368 176.347 176.300 -0.537 0.000 1.229 327 D CA 0.175 53.985 54.000 -0.316 0.000 0.828 327 D CB 0.588 41.275 40.800 -0.187 0.000 1.035 327 D HN 0.491 nan 8.370 nan 0.000 0.495 328 D N -0.816 119.376 120.400 -0.347 0.000 2.348 328 D HA -0.097 4.543 4.640 0.000 0.000 0.211 328 D C 0.679 176.876 176.300 -0.170 0.000 0.998 328 D CA 0.392 54.240 54.000 -0.253 0.000 0.873 328 D CB -0.219 40.489 40.800 -0.154 0.000 0.925 328 D HN 0.341 nan 8.370 nan 0.000 0.524 329 H N -0.992 118.063 119.070 -0.024 0.000 5.117 329 H HA -0.232 4.324 4.556 -0.000 0.000 0.093 329 H C 1.588 176.901 175.328 -0.024 0.000 0.582 329 H CA 1.294 57.332 56.048 -0.018 0.000 1.162 329 H CB -1.322 28.437 29.762 -0.004 0.000 0.636 329 H HN 0.137 nan 8.280 nan 0.000 0.609 330 V N 1.030 120.993 119.914 0.081 0.000 2.982 330 V HA -0.138 3.982 4.120 0.000 0.000 0.265 330 V C 1.507 177.603 176.094 0.004 0.000 1.122 330 V CA 2.229 64.548 62.300 0.031 0.000 1.143 330 V CB -0.285 31.535 31.823 -0.006 0.000 0.726 330 V HN 0.400 nan 8.190 nan 0.000 0.507 331 L N -1.259 119.960 121.223 -0.008 0.000 3.016 331 L HA 0.243 4.583 4.340 0.000 0.000 0.267 331 L C 1.506 178.368 176.870 -0.014 0.000 1.182 331 L CA -0.110 54.716 54.840 -0.024 0.000 0.997 331 L CB 0.256 42.279 42.059 -0.060 0.000 1.354 331 L HN 0.176 nan 8.230 nan 0.000 0.569 332 D N 1.421 121.827 120.400 0.011 0.000 2.133 332 D HA -0.209 4.431 4.640 0.000 0.000 0.195 332 D C 2.184 178.486 176.300 0.004 0.000 0.997 332 D CA 1.663 55.672 54.000 0.015 0.000 0.840 332 D CB 0.182 41.007 40.800 0.042 0.000 0.947 332 D HN 0.349 nan 8.370 nan 0.000 0.452 333 A N 0.438 123.261 122.820 0.005 0.000 1.902 333 A HA -0.126 4.194 4.320 0.000 0.000 0.217 333 A C 2.334 179.916 177.584 -0.003 0.000 1.181 333 A CA 2.059 54.097 52.037 0.001 0.000 0.623 333 A CB -0.614 18.388 19.000 0.003 0.000 0.818 333 A HN 0.254 nan 8.150 nan 0.000 0.443 334 V N -4.175 115.734 119.914 -0.008 0.000 3.608 334 V HA 0.459 4.579 4.120 0.000 0.000 0.269 334 V C 0.439 176.522 176.094 -0.018 0.000 1.245 334 V CA 0.584 62.876 62.300 -0.014 0.000 1.138 334 V CB -0.078 31.733 31.823 -0.020 0.000 0.841 334 V HN 0.355 nan 8.190 nan 0.000 0.451 335 L N 1.331 122.543 121.223 -0.017 0.000 2.564 335 L HA 0.626 4.966 4.340 0.000 0.000 0.259 335 L C -2.966 173.891 176.870 -0.022 0.000 1.101 335 L CA -1.338 53.492 54.840 -0.016 0.000 0.900 335 L CB 1.507 43.551 42.059 -0.025 0.000 1.110 335 L HN -0.026 nan 8.230 nan 0.000 0.468 336 P HA 0.116 nan 4.420 nan 0.000 0.264 336 P C -2.108 175.177 177.300 -0.025 0.000 1.179 336 P CA -0.675 62.417 63.100 -0.012 0.000 0.763 336 P CB 0.221 31.917 31.700 -0.006 0.000 0.806 337 P HA -0.173 nan 4.420 nan 0.000 0.226 337 P C 0.640 177.921 177.300 -0.032 0.000 1.146 337 P CA 1.326 64.410 63.100 -0.026 0.000 0.773 337 P CB -0.203 31.495 31.700 -0.005 0.000 0.772 338 D N -1.803 118.582 120.400 -0.026 0.000 2.339 338 D HA -0.007 4.633 4.640 0.000 0.000 0.217 338 D C 0.331 176.608 176.300 -0.037 0.000 1.050 338 D CA 0.055 54.040 54.000 -0.026 0.000 0.856 338 D CB -0.203 40.588 40.800 -0.014 0.000 0.922 338 D HN 0.101 nan 8.370 nan 0.000 0.518 339 I N 3.679 124.217 120.570 -0.054 0.000 2.312 339 I HA 0.189 4.359 4.170 0.000 0.000 0.291 339 I C -1.957 174.073 176.117 -0.146 0.000 1.031 339 I CA -2.946 58.310 61.300 -0.073 0.000 1.293 339 I CB 0.913 38.882 38.000 -0.050 0.000 1.403 339 I HN -0.168 nan 8.210 nan 0.000 0.484 340 P HA 0.144 nan 4.420 nan 0.000 0.268 340 P C -0.718 176.402 177.300 -0.301 0.000 1.204 340 P CA -0.109 62.901 63.100 -0.150 0.000 0.768 340 P CB 0.897 32.548 31.700 -0.080 0.000 0.842 341 I N 5.401 125.826 120.570 -0.241 0.000 2.337 341 I HA 0.241 4.411 4.170 0.000 0.000 0.285 341 I C -1.339 174.802 176.117 0.039 0.000 1.041 341 I CA -2.602 58.526 61.300 -0.286 0.000 1.199 341 I CB 0.357 38.234 38.000 -0.205 0.000 1.370 341 I HN 0.274 nan 8.210 nan 0.000 0.470 342 P HA 0.266 nan 4.420 nan 0.000 0.277 342 P C -0.347 177.103 177.300 0.251 0.000 1.276 342 P CA -0.243 62.943 63.100 0.143 0.000 0.788 342 P CB 0.942 32.711 31.700 0.115 0.000 1.114 343 S N -0.436 115.347 115.700 0.138 0.000 2.549 343 S HA 0.506 4.976 4.470 0.000 0.000 0.297 343 S C 0.261 174.848 174.600 -0.021 0.000 1.115 343 S CA -0.895 57.362 58.200 0.095 0.000 1.059 343 S CB 0.540 63.802 63.200 0.102 0.000 1.046 343 S HN 0.226 nan 8.310 nan 0.000 0.506 344 I N 2.588 123.073 120.570 -0.143 0.000 2.337 344 I HA 0.260 4.430 4.170 0.000 0.000 0.291 344 I C 1.577 177.663 176.117 -0.051 0.000 1.046 344 I CA -0.612 60.613 61.300 -0.125 0.000 1.324 344 I CB -0.253 37.618 38.000 -0.215 0.000 1.409 344 I HN 0.954 nan 8.210 nan 0.000 0.494 345 A N 7.202 130.008 122.820 -0.024 0.000 1.927 345 A HA -0.196 4.124 4.320 0.000 0.000 0.220 345 A C 1.966 179.549 177.584 -0.001 0.000 1.185 345 A CA 1.676 53.708 52.037 -0.009 0.000 0.639 345 A CB -0.356 18.639 19.000 -0.007 0.000 0.820 345 A HN 0.784 nan 8.150 nan 0.000 0.451 346 E N 0.114 120.313 120.200 -0.003 0.000 2.106 346 E HA -0.113 4.237 4.350 0.000 0.000 0.192 346 E C 2.024 178.639 176.600 0.025 0.000 0.984 346 E CA 1.474 57.882 56.400 0.013 0.000 0.806 346 E CB -1.084 28.625 29.700 0.014 0.000 0.750 346 E HN 0.408 nan 8.360 nan 0.000 0.458 347 V N 1.829 121.747 119.914 0.008 0.000 2.379 347 V HA -0.209 3.911 4.120 0.000 0.000 0.245 347 V C 2.552 178.678 176.094 0.053 0.000 1.044 347 V CA 1.528 63.844 62.300 0.028 0.000 1.036 347 V CB -0.510 31.309 31.823 -0.006 0.000 0.664 347 V HN 0.125 nan 8.190 nan 0.000 0.453 348 Q N 0.237 120.063 119.800 0.043 0.000 2.077 348 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 348 Q C 2.347 178.406 176.000 0.097 0.000 0.989 348 Q CA 2.216 58.060 55.803 0.069 0.000 0.853 348 Q CB -0.563 28.202 28.738 0.044 0.000 0.907 348 Q HN 0.654 nan 8.270 nan 0.000 0.418 349 R N 0.224 120.767 120.500 0.071 0.000 2.083 349 R HA -0.120 4.220 4.340 0.000 0.000 0.237 349 R C 2.152 178.527 176.300 0.125 0.000 1.137 349 R CA 1.543 57.699 56.100 0.093 0.000 0.951 349 R CB -0.306 30.025 30.300 0.051 0.000 0.851 349 R HN 0.220 nan 8.270 nan 0.000 0.434 350 A N 0.978 123.852 122.820 0.089 0.000 1.877 350 A HA -0.127 4.193 4.320 0.000 0.000 0.216 350 A C 2.233 179.861 177.584 0.074 0.000 1.186 350 A CA 1.399 53.482 52.037 0.077 0.000 0.620 350 A CB -0.584 18.458 19.000 0.070 0.000 0.822 350 A HN 0.383 nan 8.150 nan 0.000 0.443 351 L N -2.365 118.909 121.223 0.085 0.000 2.093 351 L HA -0.164 4.176 4.340 0.000 0.000 0.208 351 L C 2.579 179.485 176.870 0.060 0.000 1.085 351 L CA 1.629 56.507 54.840 0.063 0.000 0.755 351 L CB -0.540 41.567 42.059 0.080 0.000 0.904 351 L HN 0.602 nan 8.230 nan 0.000 0.435 352 Y N 0.977 121.278 120.300 0.002 0.000 2.163 352 Y HA -0.273 4.277 4.550 0.000 0.000 0.288 352 Y C 2.320 178.218 175.900 -0.003 0.000 1.136 352 Y CA 1.755 59.855 58.100 -0.001 0.000 1.147 352 Y CB -0.087 38.377 38.460 0.008 0.000 0.987 352 Y HN 0.204 nan 8.280 nan 0.000 0.509 353 D N 0.046 120.514 120.400 0.113 0.000 2.117 353 D HA -0.153 4.487 4.640 0.000 0.000 0.198 353 D C 2.266 178.534 176.300 -0.053 0.000 0.982 353 D CA 1.432 55.450 54.000 0.031 0.000 0.828 353 D CB -0.565 40.285 40.800 0.084 0.000 0.967 353 D HN 0.475 nan 8.370 nan 0.000 0.464 354 A N 0.387 123.183 122.820 -0.040 0.000 1.933 354 A HA -0.149 4.171 4.320 0.000 0.000 0.218 354 A C 2.357 179.875 177.584 -0.110 0.000 1.175 354 A CA 1.904 53.905 52.037 -0.060 0.000 0.628 354 A CB -0.834 18.139 19.000 -0.045 0.000 0.814 354 A HN 0.188 nan 8.150 nan 0.000 0.444 355 T N -0.204 114.251 114.554 -0.165 0.000 2.746 355 T HA -0.138 4.212 4.350 0.000 0.000 0.267 355 T C 1.976 176.576 174.700 -0.167 0.000 1.039 355 T CA 1.847 63.817 62.100 -0.216 0.000 1.142 355 T CB -0.147 68.557 68.868 -0.274 0.000 0.866 355 T HN 0.540 nan 8.240 nan 0.000 0.444 356 K N 0.824 121.096 120.400 -0.214 0.000 1.984 356 K HA 0.053 4.373 4.320 0.000 0.000 0.209 356 K C 2.650 179.201 176.600 -0.081 0.000 1.046 356 K CA 1.147 57.337 56.287 -0.162 0.000 0.934 356 K CB -0.410 31.969 32.500 -0.201 0.000 0.717 356 K HN 0.247 nan 8.250 nan 0.000 0.438 357 A N 0.883 123.663 122.820 -0.066 0.000 1.842 357 A HA -0.204 4.116 4.320 0.000 0.000 0.217 357 A C 2.350 179.916 177.584 -0.029 0.000 1.206 357 A CA 2.193 54.209 52.037 -0.034 0.000 0.630 357 A CB -1.186 17.799 19.000 -0.024 0.000 0.839 357 A HN 0.105 nan 8.150 nan 0.000 0.447 358 V N 0.938 120.830 119.914 -0.036 0.000 2.324 358 V HA -0.291 3.829 4.120 0.000 0.000 0.250 358 V C 3.033 179.121 176.094 -0.011 0.000 1.060 358 V CA 2.731 65.014 62.300 -0.028 0.000 1.042 358 V CB -1.102 30.694 31.823 -0.046 0.000 0.650 358 V HN 0.877 nan 8.190 nan 0.000 0.450 359 S N -0.201 115.495 115.700 -0.008 0.000 2.395 359 S HA 0.130 4.600 4.470 0.000 0.000 0.225 359 S C 1.804 176.413 174.600 0.014 0.000 1.027 359 S CA 1.262 59.478 58.200 0.028 0.000 0.965 359 S CB 0.185 63.426 63.200 0.068 0.000 0.812 359 S HN 1.397 nan 8.310 nan 0.000 0.482 360 G N 0.258 109.055 108.800 -0.004 0.000 2.157 360 G HA2 -0.066 3.894 3.960 0.000 0.000 0.248 360 G HA3 -0.066 3.894 3.960 0.000 0.000 0.248 360 G C 0.296 175.193 174.900 -0.006 0.000 0.979 360 G CA 0.394 45.491 45.100 -0.005 0.000 0.650 360 G HN 1.302 nan 8.290 nan 0.000 0.529 361 M N 0.947 120.543 119.600 -0.007 0.000 2.239 361 M HA 0.666 5.146 4.480 0.000 0.000 0.348 361 M C -0.888 175.404 176.300 -0.014 0.000 1.239 361 M CA -0.350 54.945 55.300 -0.008 0.000 1.114 361 M CB -0.716 31.883 32.600 -0.003 0.000 1.641 361 M HN 0.277 nan 8.290 nan 0.000 0.453 362 P HA 0.514 nan 4.420 nan 0.000 0.280 362 P C 1.106 178.409 177.300 0.004 0.000 1.272 362 P CA 0.361 63.460 63.100 -0.002 0.000 0.819 362 P CB 0.722 32.422 31.700 -0.001 0.000 1.122 363 G N 1.226 110.035 108.800 0.015 0.000 2.839 363 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 363 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 363 G C 1.263 176.177 174.900 0.024 0.000 1.271 363 G CA 0.970 46.087 45.100 0.028 0.000 0.789 363 G HN 0.543 nan 8.290 nan 0.000 0.659 364 E N 0.345 120.554 120.200 0.016 0.000 2.147 364 E HA -0.176 4.174 4.350 0.000 0.000 0.199 364 E C 2.263 178.866 176.600 0.005 0.000 1.005 364 E CA 1.349 57.755 56.400 0.011 0.000 0.810 364 E CB -0.446 29.256 29.700 0.003 0.000 0.736 364 E HN 0.788 nan 8.360 nan 0.000 0.460 365 E N 0.490 120.690 120.200 0.000 0.000 2.110 365 E HA -0.133 4.217 4.350 0.000 0.000 0.193 365 E C 2.106 178.707 176.600 0.001 0.000 0.988 365 E CA 1.096 57.492 56.400 -0.007 0.000 0.804 365 E CB 0.224 29.917 29.700 -0.011 0.000 0.745 365 E HN 0.041 nan 8.360 nan 0.000 0.458 366 V N 1.176 121.094 119.914 0.007 0.000 2.295 366 V HA -0.267 3.853 4.120 0.000 0.000 0.246 366 V C 2.753 178.870 176.094 0.039 0.000 1.049 366 V CA 2.520 64.828 62.300 0.012 0.000 1.024 366 V CB -1.168 30.653 31.823 -0.003 0.000 0.648 366 V HN 0.408 nan 8.190 nan 0.000 0.447 367 K N -0.717 119.708 120.400 0.042 0.000 2.360 367 K HA -0.216 4.104 4.320 0.000 0.000 0.201 367 K C 1.989 178.602 176.600 0.023 0.000 1.046 367 K CA 1.855 58.167 56.287 0.043 0.000 0.940 367 K CB -0.350 32.170 32.500 0.034 0.000 0.748 367 K HN 0.554 nan 8.250 nan 0.000 0.465 368 Q N -0.982 118.823 119.800 0.009 0.000 2.477 368 Q HA 0.145 4.485 4.340 0.000 0.000 0.252 368 Q C 1.985 177.975 176.000 -0.017 0.000 0.869 368 Q CA 0.244 56.041 55.803 -0.009 0.000 0.969 368 Q CB 0.679 29.404 28.738 -0.020 0.000 1.144 368 Q HN 0.663 nan 8.270 nan 0.000 0.577 369 R N -0.039 120.452 120.500 -0.015 0.000 2.240 369 R HA 0.174 4.514 4.340 0.000 0.000 0.203 369 R C 0.777 177.085 176.300 0.014 0.000 1.011 369 R CA 0.211 56.290 56.100 -0.035 0.000 1.007 369 R CB 0.538 30.806 30.300 -0.054 0.000 0.911 369 R HN 0.045 nan 8.270 nan 0.000 0.468 370 L N 1.861 123.120 121.223 0.060 0.000 2.435 370 L HA 0.380 4.720 4.340 0.000 0.000 0.253 370 L C -0.972 175.943 176.870 0.075 0.000 1.087 370 L CA -0.673 54.234 54.840 0.112 0.000 0.950 370 L CB 0.593 42.717 42.059 0.108 0.000 1.304 370 L HN -0.092 nan 8.230 nan 0.000 0.453 371 R N 1.590 122.114 120.500 0.041 0.000 2.490 371 R HA 0.342 4.682 4.340 0.000 0.000 0.280 371 R C -0.099 176.187 176.300 -0.023 0.000 1.077 371 R CA 0.234 56.334 56.100 0.000 0.000 1.065 371 R CB 0.897 31.182 30.300 -0.025 0.000 1.003 371 R HN 0.552 nan 8.270 nan 0.000 0.470 372 T N 1.406 115.913 114.554 -0.079 0.000 2.892 372 T HA 0.729 5.079 4.350 0.000 0.000 0.311 372 T C -0.174 174.264 174.700 -0.437 0.000 1.033 372 T CA -0.026 61.970 62.100 -0.174 0.000 0.991 372 T CB 0.659 69.475 68.868 -0.087 0.000 0.981 372 T HN 0.639 nan 8.240 nan 0.000 0.457 373 G N 2.186 110.677 108.800 -0.514 0.000 2.896 373 G HA2 0.573 4.533 3.960 0.000 0.000 0.247 373 G HA3 0.573 4.533 3.960 0.000 0.000 0.247 373 G C -0.851 173.828 174.900 -0.368 0.000 1.187 373 G CA -0.622 44.053 45.100 -0.708 0.000 0.837 373 G HN 0.655 nan 8.290 nan 0.000 0.559 374 T N 0.624 115.123 114.554 -0.091 0.000 2.817 374 T HA 0.534 4.884 4.350 0.000 0.000 0.293 374 T C -0.242 174.359 174.700 -0.164 0.000 0.964 374 T CA -0.052 62.007 62.100 -0.070 0.000 1.085 374 T CB 1.481 70.336 68.868 -0.021 0.000 0.921 374 T HN 0.363 nan 8.240 nan 0.000 0.502 375 V N 3.867 123.651 119.914 -0.217 0.000 2.483 375 V HA 0.510 4.630 4.120 0.000 0.000 0.295 375 V C -0.003 176.007 176.094 -0.140 0.000 1.035 375 V CA -0.795 61.401 62.300 -0.173 0.000 0.896 375 V CB 1.859 33.620 31.823 -0.103 0.000 0.986 375 V HN 0.666 nan 8.190 nan 0.000 0.447 376 V N 5.226 124.995 119.914 -0.241 0.000 2.435 376 V HA 0.785 4.905 4.120 0.000 0.000 0.290 376 V C 0.147 176.102 176.094 -0.232 0.000 1.030 376 V CA 0.131 62.262 62.300 -0.282 0.000 0.881 376 V CB 1.984 33.461 31.823 -0.575 0.000 0.983 376 V HN 1.091 nan 8.190 nan 0.000 0.445 377 T N 2.712 117.174 114.554 -0.154 0.000 2.792 377 T HA 0.637 4.987 4.350 0.000 0.000 0.280 377 T C -0.354 174.249 174.700 -0.163 0.000 0.990 377 T CA -0.323 61.691 62.100 -0.143 0.000 0.960 377 T CB 1.427 70.234 68.868 -0.101 0.000 0.939 377 T HN 0.912 nan 8.240 nan 0.000 0.439 378 T N 1.117 115.584 114.554 -0.146 0.000 2.930 378 T HA 0.468 4.818 4.350 0.000 0.000 0.290 378 T C 0.146 174.814 174.700 -0.053 0.000 1.052 378 T CA -0.570 61.462 62.100 -0.114 0.000 1.017 378 T CB 1.540 70.376 68.868 -0.053 0.000 1.137 378 T HN 0.764 nan 8.240 nan 0.000 0.511 379 D N 0.828 121.207 120.400 -0.036 0.000 2.369 379 D HA 0.138 4.778 4.640 0.000 0.000 0.211 379 D C 0.021 176.378 176.300 0.096 0.000 1.077 379 D CA -0.137 53.882 54.000 0.031 0.000 0.842 379 D CB 0.126 40.960 40.800 0.056 0.000 0.947 379 D HN 0.407 nan 8.370 nan 0.000 0.509 380 D N 0.585 121.065 120.400 0.134 0.000 2.467 380 D HA 0.153 4.793 4.640 0.000 0.000 0.220 380 D C 1.240 177.700 176.300 0.267 0.000 1.103 380 D CA -0.530 53.581 54.000 0.186 0.000 0.886 380 D CB 1.129 42.058 40.800 0.215 0.000 1.025 380 D HN -0.227 nan 8.370 nan 0.000 0.514 381 R N 3.216 123.835 120.500 0.198 0.000 2.096 381 R HA -0.004 4.336 4.340 0.000 0.000 0.235 381 R C 0.481 176.871 176.300 0.151 0.000 1.127 381 R CA 1.486 57.715 56.100 0.216 0.000 0.968 381 R CB -0.358 30.018 30.300 0.126 0.000 0.861 381 R HN 0.407 nan 8.270 nan 0.000 0.440 382 N N 1.138 119.879 118.700 0.067 0.000 2.410 382 N HA -0.012 4.728 4.740 0.000 0.000 0.231 382 N C 0.404 175.855 175.510 -0.099 0.000 1.172 382 N CA 0.111 53.118 53.050 -0.070 0.000 0.849 382 N CB -0.010 38.454 38.487 -0.038 0.000 1.116 382 N HN 0.434 nan 8.380 nan 0.000 0.485 383 W N 0.700 122.040 121.300 0.067 0.000 2.359 383 W HA -0.180 4.480 4.660 0.000 0.000 0.275 383 W C 0.445 177.012 176.519 0.079 0.000 1.217 383 W CA 0.638 58.034 57.345 0.086 0.000 1.196 383 W CB -0.503 29.040 29.460 0.139 0.000 1.129 383 W HN 0.145 nan 8.180 nan 0.000 0.566 384 E N 1.368 121.013 120.200 -0.925 0.000 2.110 384 E HA -0.153 4.197 4.350 0.000 0.000 0.193 384 E C 2.295 178.745 176.600 -0.249 0.000 0.988 384 E CA 1.756 57.695 56.400 -0.768 0.000 0.804 384 E CB -0.835 28.364 29.700 -0.835 0.000 0.745 384 E HN 0.276 nan 8.360 nan 0.000 0.458 385 L N 0.725 121.841 121.223 -0.179 0.000 2.447 385 L HA -0.123 4.217 4.340 0.000 0.000 0.225 385 L C 1.020 177.880 176.870 -0.017 0.000 1.148 385 L CA 0.999 55.792 54.840 -0.079 0.000 0.808 385 L CB -0.544 41.481 42.059 -0.057 0.000 0.928 385 L HN 0.208 nan 8.230 nan 0.000 0.448 386 R N -2.566 117.949 120.500 0.024 0.000 2.638 386 R HA 0.040 4.380 4.340 0.000 0.000 0.269 386 R C 0.574 176.916 176.300 0.070 0.000 1.393 386 R CA -0.450 55.675 56.100 0.042 0.000 1.531 386 R CB -0.643 29.681 30.300 0.042 0.000 1.327 386 R HN -0.067 nan 8.270 nan 0.000 0.709 387 Y N 1.712 121.993 120.300 -0.031 0.000 2.242 387 Y HA -0.096 4.455 4.550 0.000 0.000 0.291 387 Y C 1.710 177.550 175.900 -0.100 0.000 1.137 387 Y CA 1.953 60.028 58.100 -0.042 0.000 1.181 387 Y CB 0.171 38.603 38.460 -0.046 0.000 0.989 387 Y HN 0.316 nan 8.280 nan 0.000 0.527 388 S N 0.800 116.293 115.700 -0.345 0.000 2.359 388 S HA -0.299 4.171 4.470 0.000 0.000 0.223 388 S C 2.349 176.726 174.600 -0.372 0.000 1.039 388 S CA 1.554 59.512 58.200 -0.403 0.000 1.042 388 S CB -1.109 61.987 63.200 -0.173 0.000 0.915 388 S HN 0.651 nan 8.310 nan 0.000 0.439 389 A N 1.274 123.962 122.820 -0.221 0.000 1.940 389 A HA -0.096 4.224 4.320 0.000 0.000 0.219 389 A C 2.341 179.807 177.584 -0.197 0.000 1.176 389 A CA 1.975 53.921 52.037 -0.151 0.000 0.631 389 A CB -0.782 18.180 19.000 -0.062 0.000 0.814 389 A HN 0.460 nan 8.150 nan 0.000 0.446 390 S N -0.432 115.090 115.700 -0.297 0.000 2.414 390 S HA 0.148 4.618 4.470 0.000 0.000 0.227 390 S C 2.286 176.440 174.600 -0.743 0.000 1.022 390 S CA 0.768 58.700 58.200 -0.445 0.000 0.958 390 S CB -0.391 62.497 63.200 -0.519 0.000 0.797 390 S HN 0.802 nan 8.310 nan 0.000 0.493 391 A N 2.308 124.595 122.820 -0.889 0.000 1.896 391 A HA -0.182 4.138 4.320 0.000 0.000 0.220 391 A C 2.069 179.504 177.584 -0.249 0.000 1.206 391 A CA 1.589 53.187 52.037 -0.731 0.000 0.647 391 A CB -1.023 17.401 19.000 -0.961 0.000 0.828 391 A HN 0.470 nan 8.150 nan 0.000 0.455 392 L N -1.218 119.885 121.223 -0.199 0.000 1.989 392 L HA -0.228 4.112 4.340 0.000 0.000 0.211 392 L C 2.860 179.748 176.870 0.029 0.000 1.071 392 L CA 1.875 56.677 54.840 -0.063 0.000 0.749 392 L CB -0.451 41.569 42.059 -0.064 0.000 0.890 392 L HN 0.378 nan 8.230 nan 0.000 0.431 393 R N -0.260 120.279 120.500 0.065 0.000 2.083 393 R HA -0.196 4.144 4.340 0.000 0.000 0.237 393 R C 2.084 178.549 176.300 0.275 0.000 1.137 393 R CA 1.357 57.554 56.100 0.162 0.000 0.951 393 R CB -1.277 29.148 30.300 0.209 0.000 0.851 393 R HN 0.320 nan 8.270 nan 0.000 0.434 394 F N 1.506 121.445 119.950 -0.019 0.000 2.120 394 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 394 F C 2.060 177.867 175.800 0.012 0.000 1.095 394 F CA 1.026 59.024 58.000 -0.004 0.000 1.249 394 F CB -1.128 37.898 39.000 0.042 0.000 0.995 394 F HN 0.098 nan 8.300 nan 0.000 0.480 395 N N 0.176 119.011 118.700 0.224 0.000 2.106 395 N HA -0.128 4.612 4.740 0.000 0.000 0.188 395 N C 1.946 177.505 175.510 0.082 0.000 1.029 395 N CA 1.004 54.131 53.050 0.129 0.000 0.848 395 N CB -0.531 38.010 38.487 0.090 0.000 1.007 395 N HN 0.151 nan 8.380 nan 0.000 0.423 396 L N 0.134 121.399 121.223 0.070 0.000 2.042 396 L HA -0.168 4.172 4.340 0.000 0.000 0.210 396 L C 2.002 178.892 176.870 0.034 0.000 1.076 396 L CA 1.325 56.191 54.840 0.043 0.000 0.749 396 L CB -0.582 41.499 42.059 0.036 0.000 0.893 396 L HN 0.308 nan 8.230 nan 0.000 0.432 397 S N -1.052 114.669 115.700 0.035 0.000 2.603 397 S HA -0.001 4.469 4.470 0.000 0.000 0.220 397 S C 0.876 175.480 174.600 0.007 0.000 0.967 397 S CA -0.389 57.814 58.200 0.006 0.000 0.920 397 S CB -0.070 63.115 63.200 -0.025 0.000 0.773 397 S HN 0.352 nan 8.310 nan 0.000 0.529 398 R N 0.524 121.041 120.500 0.029 0.000 3.516 398 R HA -0.151 4.189 4.340 0.000 0.000 0.271 398 R C 0.352 176.650 176.300 -0.003 0.000 1.098 398 R CA 0.732 56.850 56.100 0.030 0.000 0.732 398 R CB -2.989 27.331 30.300 0.034 0.000 1.152 398 R HN 0.736 nan 8.270 nan 0.000 0.455 399 A N 0.216 123.013 122.820 -0.038 0.000 2.584 399 A HA 0.160 4.480 4.320 0.000 0.000 0.239 399 A C 1.494 179.021 177.584 -0.095 0.000 1.043 399 A CA 0.553 52.509 52.037 -0.136 0.000 0.756 399 A CB 0.545 19.347 19.000 -0.330 0.000 0.963 399 A HN 0.171 nan 8.150 nan 0.000 0.511 400 V N 1.844 121.688 119.914 -0.117 0.000 3.431 400 V HA 0.453 4.573 4.120 0.000 0.000 0.253 400 V C 1.034 177.071 176.094 -0.095 0.000 1.184 400 V CA 1.794 64.042 62.300 -0.087 0.000 1.104 400 V CB -0.177 31.585 31.823 -0.101 0.000 0.799 400 V HN 1.338 nan 8.190 nan 0.000 0.462 401 A N -0.540 122.187 122.820 -0.154 0.000 2.601 401 A HA 0.724 5.044 4.320 0.000 0.000 0.291 401 A C -1.696 175.732 177.584 -0.260 0.000 1.075 401 A CA -0.343 51.602 52.037 -0.153 0.000 0.671 401 A CB 1.548 20.493 19.000 -0.093 0.000 1.277 401 A HN 0.100 nan 8.150 nan 0.000 0.417 402 I N 1.395 121.813 120.570 -0.253 0.000 2.533 402 I HA 0.614 4.784 4.170 0.000 0.000 0.290 402 I C -1.503 174.496 176.117 -0.196 0.000 1.056 402 I CA -0.343 60.748 61.300 -0.350 0.000 1.057 402 I CB 1.667 39.294 38.000 -0.622 0.000 1.240 402 I HN 0.963 nan 8.210 nan 0.000 0.423 403 D N 5.888 126.184 120.400 -0.175 0.000 2.798 403 D HA 0.347 4.987 4.640 0.000 0.000 0.308 403 D C -0.639 175.598 176.300 -0.104 0.000 1.187 403 D CA -0.586 53.340 54.000 -0.123 0.000 1.033 403 D CB 1.644 42.367 40.800 -0.127 0.000 1.445 403 D HN 0.547 nan 8.370 nan 0.000 0.550 404 M N -0.438 119.108 119.600 -0.091 0.000 2.300 404 M HA 0.143 4.623 4.480 0.000 0.000 0.313 404 M C 0.385 176.630 176.300 -0.092 0.000 0.988 404 M CA -0.111 55.149 55.300 -0.067 0.000 1.012 404 M CB 1.006 33.598 32.600 -0.012 0.000 1.586 404 M HN 0.433 nan 8.290 nan 0.000 0.562 405 E N -1.433 118.698 120.200 -0.114 0.000 2.505 405 E HA 0.232 4.582 4.350 0.000 0.000 0.212 405 E C 1.317 177.815 176.600 -0.169 0.000 0.825 405 E CA 0.308 56.617 56.400 -0.151 0.000 1.333 405 E CB -0.145 29.453 29.700 -0.171 0.000 1.319 405 E HN 0.036 nan 8.360 nan 0.000 0.658 406 S N 2.034 117.669 115.700 -0.108 0.000 2.452 406 S HA -0.294 4.176 4.470 0.000 0.000 0.253 406 S C 2.112 176.550 174.600 -0.270 0.000 1.061 406 S CA 2.779 60.940 58.200 -0.066 0.000 1.273 406 S CB -0.631 62.640 63.200 0.118 0.000 1.191 406 S HN 0.544 nan 8.310 nan 0.000 0.430 407 A N 0.244 122.894 122.820 -0.283 0.000 1.958 407 A HA -0.176 4.144 4.320 0.000 0.000 0.221 407 A C 2.290 179.604 177.584 -0.449 0.000 1.178 407 A CA 2.495 54.199 52.037 -0.555 0.000 0.642 407 A CB -1.425 17.445 19.000 -0.216 0.000 0.816 407 A HN 0.635 nan 8.150 nan 0.000 0.453 408 T N 0.375 114.749 114.554 -0.301 0.000 2.777 408 T HA -0.094 4.256 4.350 0.000 0.000 0.266 408 T C 1.787 176.318 174.700 -0.283 0.000 1.040 408 T CA 1.360 63.304 62.100 -0.260 0.000 1.141 408 T CB -0.277 68.458 68.868 -0.221 0.000 0.868 408 T HN 0.337 nan 8.240 nan 0.000 0.444 409 I N 1.976 122.356 120.570 -0.317 0.000 2.179 409 I HA -0.123 4.047 4.170 0.000 0.000 0.242 409 I C 2.950 178.984 176.117 -0.138 0.000 1.088 409 I CA 1.245 62.365 61.300 -0.300 0.000 1.357 409 I CB -1.722 36.113 38.000 -0.275 0.000 1.051 409 I HN 0.200 nan 8.210 nan 0.000 0.409 410 A N 0.870 123.490 122.820 -0.334 0.000 1.902 410 A HA -0.096 4.224 4.320 0.000 0.000 0.217 410 A C 2.568 179.723 177.584 -0.716 0.000 1.181 410 A CA 2.031 53.676 52.037 -0.652 0.000 0.623 410 A CB -0.852 17.622 19.000 -0.876 0.000 0.818 410 A HN 0.417 nan 8.150 nan 0.000 0.443 411 A N -1.257 121.279 122.820 -0.474 0.000 1.933 411 A HA -0.182 4.138 4.320 0.000 0.000 0.218 411 A C 2.130 179.628 177.584 -0.144 0.000 1.175 411 A CA 1.644 53.505 52.037 -0.294 0.000 0.628 411 A CB -0.435 18.422 19.000 -0.239 0.000 0.814 411 A HN 0.509 nan 8.150 nan 0.000 0.444 412 Q N -0.637 119.119 119.800 -0.074 0.000 2.079 412 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 412 Q C 2.257 178.443 176.000 0.310 0.000 0.974 412 Q CA 1.529 57.397 55.803 0.109 0.000 0.840 412 Q CB -0.838 28.033 28.738 0.222 0.000 0.898 412 Q HN 0.658 nan 8.270 nan 0.000 0.430 413 G N -0.189 108.844 108.800 0.389 0.000 2.418 413 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 413 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 413 G C 1.380 176.366 174.900 0.144 0.000 1.158 413 G CA 0.818 46.116 45.100 0.329 0.000 0.771 413 G HN 0.400 nan 8.290 nan 0.000 0.545 414 Y N 1.548 121.738 120.300 -0.183 0.000 2.145 414 Y HA -0.079 4.471 4.550 -0.000 0.000 0.286 414 Y C 3.008 178.849 175.900 -0.098 0.000 1.145 414 Y CA 1.879 59.948 58.100 -0.051 0.000 1.148 414 Y CB -0.155 38.203 38.460 -0.169 0.000 0.981 414 Y HN 0.036 nan 8.280 nan 0.000 0.507 415 R N -0.797 119.589 120.500 -0.190 0.000 2.096 415 R HA -0.161 4.179 4.340 0.000 0.000 0.235 415 R C 1.506 177.485 176.300 -0.535 0.000 1.127 415 R CA 1.737 57.561 56.100 -0.460 0.000 0.968 415 R CB -0.626 29.274 30.300 -0.667 0.000 0.861 415 R HN 0.394 nan 8.270 nan 0.000 0.440 416 F N 0.795 120.727 119.950 -0.031 0.000 2.641 416 F HA 0.242 4.769 4.527 0.000 0.000 0.302 416 F C 0.268 175.958 175.800 -0.184 0.000 1.098 416 F CA -0.561 57.398 58.000 -0.068 0.000 1.318 416 F CB 0.434 39.467 39.000 0.055 0.000 1.035 416 F HN -0.165 nan 8.300 nan 0.000 0.551 417 R N -0.451 120.006 120.500 -0.072 0.000 3.516 417 R HA -0.167 4.173 4.340 0.000 0.000 0.271 417 R C -0.975 175.262 176.300 -0.107 0.000 1.098 417 R CA 0.142 56.188 56.100 -0.091 0.000 0.732 417 R CB -2.881 27.362 30.300 -0.096 0.000 1.152 417 R HN 0.168 nan 8.270 nan 0.000 0.455 418 V N 1.643 121.466 119.914 -0.151 0.000 2.370 418 V HA 0.273 4.393 4.120 0.000 0.000 0.283 418 V C -1.712 174.243 176.094 -0.232 0.000 1.023 418 V CA -1.975 60.095 62.300 -0.383 0.000 0.857 418 V CB 2.050 33.250 31.823 -1.038 0.000 0.985 418 V HN -0.011 nan 8.190 nan 0.000 0.443 419 P HA 0.142 nan 4.420 nan 0.000 0.264 419 P C -1.347 175.916 177.300 -0.062 0.000 1.183 419 P CA 0.471 63.483 63.100 -0.148 0.000 0.763 419 P CB 0.112 31.735 31.700 -0.128 0.000 0.807 420 Y N 0.472 120.805 120.300 0.055 0.000 2.615 420 Y HA 0.909 5.459 4.550 -0.000 0.000 0.341 420 Y C -0.169 175.863 175.900 0.221 0.000 1.089 420 Y CA -1.362 56.863 58.100 0.209 0.000 1.049 420 Y CB 1.138 39.784 38.460 0.309 0.000 1.296 420 Y HN 0.606 nan 8.280 nan 0.000 0.470 421 G N -0.159 108.905 108.800 0.440 0.000 2.579 421 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 421 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 421 G C -1.990 173.117 174.900 0.346 0.000 1.484 421 G CA -0.969 44.333 45.100 0.336 0.000 0.813 421 G HN 0.685 nan 8.290 nan 0.000 0.515 422 T N 1.402 116.143 114.554 0.312 0.000 2.881 422 T HA 0.582 4.932 4.350 0.000 0.000 0.290 422 T C -1.190 173.624 174.700 0.191 0.000 1.000 422 T CA -0.513 61.746 62.100 0.264 0.000 0.978 422 T CB 1.505 70.574 68.868 0.335 0.000 0.997 422 T HN 0.404 nan 8.240 nan 0.000 0.443 423 L N 5.166 126.501 121.223 0.187 0.000 2.442 423 L HA 0.552 4.892 4.340 0.000 0.000 0.261 423 L C -0.945 176.125 176.870 0.333 0.000 1.000 423 L CA -0.413 54.549 54.840 0.204 0.000 0.882 423 L CB 0.596 42.754 42.059 0.165 0.000 1.207 423 L HN 0.628 nan 8.230 nan 0.000 0.443 424 L N 2.689 124.058 121.223 0.243 0.000 2.387 424 L HA 0.581 4.921 4.340 0.000 0.000 0.266 424 L C -0.137 176.820 176.870 0.144 0.000 1.059 424 L CA -0.603 54.380 54.840 0.237 0.000 0.801 424 L CB 2.185 44.314 42.059 0.117 0.000 1.223 424 L HN 0.551 nan 8.230 nan 0.000 0.456 425 C N 1.482 120.834 119.300 0.086 0.000 2.397 425 C HA 0.485 4.945 4.460 0.000 0.000 0.325 425 C C 0.054 175.071 174.990 0.044 0.000 1.201 425 C CA -0.597 58.429 59.018 0.013 0.000 1.377 425 C CB 0.793 28.471 27.740 -0.104 0.000 2.038 425 C HN 0.503 nan 8.230 nan 0.000 0.457 426 V N 7.104 127.002 119.914 -0.026 0.000 2.475 426 V HA 0.098 4.218 4.120 0.000 0.000 0.292 426 V C 1.375 177.389 176.094 -0.133 0.000 1.003 426 V CA 1.273 63.538 62.300 -0.059 0.000 1.120 426 V CB 0.723 32.517 31.823 -0.049 0.000 0.937 426 V HN 1.057 nan 8.190 nan 0.000 0.476 427 S N 1.684 117.206 115.700 -0.296 0.000 2.539 427 S HA 0.212 4.682 4.470 0.000 0.000 0.221 427 S C 0.189 174.640 174.600 -0.248 0.000 0.987 427 S CA 0.083 57.929 58.200 -0.589 0.000 0.929 427 S CB 0.074 62.499 63.200 -1.292 0.000 0.832 427 S HN 0.923 nan 8.310 nan 0.000 0.492 428 D N -0.345 119.991 120.400 -0.107 0.000 2.725 428 D HA 0.262 4.902 4.640 0.000 0.000 0.292 428 D C -1.790 174.528 176.300 0.030 0.000 1.288 428 D CA -0.619 53.363 54.000 -0.030 0.000 0.784 428 D CB 0.430 41.208 40.800 -0.037 0.000 1.308 428 D HN -0.148 nan 8.370 nan 0.000 0.429 429 K N 0.730 121.166 120.400 0.060 0.000 2.753 429 K HA 0.334 4.654 4.320 0.000 0.000 0.185 429 K C -2.214 174.461 176.600 0.126 0.000 1.071 429 K CA -1.611 54.748 56.287 0.121 0.000 0.999 429 K CB 1.656 34.232 32.500 0.126 0.000 1.244 429 K HN 0.177 nan 8.250 nan 0.000 0.594 430 P HA -0.172 nan 4.420 nan 0.000 0.216 430 P C 0.942 178.221 177.300 -0.035 0.000 1.154 430 P CA 0.911 64.055 63.100 0.074 0.000 0.865 430 P CB 0.342 32.211 31.700 0.281 0.000 0.789 431 L N -3.010 118.198 121.223 -0.025 0.000 2.591 431 L HA 0.027 4.367 4.340 0.000 0.000 0.228 431 L C 0.705 177.216 176.870 -0.598 0.000 1.133 431 L CA 1.355 55.986 54.840 -0.349 0.000 0.880 431 L CB -1.192 40.627 42.059 -0.400 0.000 1.033 431 L HN 0.092 nan 8.230 nan 0.000 0.450 432 H N -1.695 117.353 119.070 -0.036 0.000 2.575 432 H HA 0.525 5.081 4.556 -0.000 0.000 0.256 432 H C 1.275 176.589 175.328 -0.023 0.000 1.162 432 H CA 0.163 56.196 56.048 -0.025 0.000 0.969 432 H CB 0.499 30.257 29.762 -0.006 0.000 1.796 432 H HN 0.056 nan 8.280 nan 0.000 0.607 433 G N 0.845 109.652 108.800 0.012 0.000 2.141 433 G HA2 -0.257 3.703 3.960 0.000 0.000 0.231 433 G HA3 -0.257 3.703 3.960 0.000 0.000 0.231 433 G C 0.015 174.919 174.900 0.006 0.000 0.984 433 G CA -0.239 44.862 45.100 0.003 0.000 0.660 433 G HN 0.449 nan 8.290 nan 0.000 0.525 434 E N 0.489 120.699 120.200 0.016 0.000 2.873 434 E HA 0.407 4.757 4.350 0.000 0.000 0.232 434 E C 0.416 177.011 176.600 -0.009 0.000 1.123 434 E CA -0.619 55.785 56.400 0.006 0.000 0.809 434 E CB 0.718 30.434 29.700 0.027 0.000 1.366 434 E HN 0.645 nan 8.360 nan 0.000 0.400 435 I N -0.983 119.566 120.570 -0.035 0.000 2.353 435 I HA 0.546 4.716 4.170 0.000 0.000 0.293 435 I C -0.394 175.691 176.117 -0.054 0.000 0.992 435 I CA -0.556 60.714 61.300 -0.049 0.000 1.268 435 I CB 0.874 38.825 38.000 -0.082 0.000 1.387 435 I HN 0.019 nan 8.210 nan 0.000 0.478 436 K N 6.261 126.626 120.400 -0.058 0.000 2.561 436 K HA 0.456 4.776 4.320 0.000 0.000 0.254 436 K C -1.601 174.942 176.600 -0.094 0.000 0.942 436 K CA -0.811 55.431 56.287 -0.075 0.000 0.818 436 K CB 2.496 34.947 32.500 -0.081 0.000 1.306 436 K HN 0.447 nan 8.250 nan 0.000 0.435 437 L N 4.098 125.267 121.223 -0.091 0.000 2.305 437 L HA 0.335 4.675 4.340 0.000 0.000 0.281 437 L C -1.933 174.834 176.870 -0.172 0.000 1.085 437 L CA -2.020 52.756 54.840 -0.106 0.000 0.813 437 L CB 0.371 42.393 42.059 -0.062 0.000 1.157 437 L HN 0.450 nan 8.230 nan 0.000 0.436 438 P HA 0.073 nan 4.420 nan 0.000 0.258 438 P C 0.705 177.863 177.300 -0.237 0.000 1.187 438 P CA 0.708 63.499 63.100 -0.514 0.000 0.767 438 P CB 0.740 31.854 31.700 -0.977 0.000 0.770 439 G N 2.250 110.997 108.800 -0.088 0.000 2.229 439 G HA2 -0.152 3.808 3.960 0.000 0.000 0.189 439 G HA3 -0.152 3.808 3.960 0.000 0.000 0.189 439 G C 0.176 175.091 174.900 0.024 0.000 1.000 439 G CA -0.399 44.752 45.100 0.085 0.000 0.663 439 G HN 0.542 nan 8.290 nan 0.000 0.493 440 Q N 0.001 119.788 119.800 -0.020 0.000 2.247 440 Q HA 0.680 5.020 4.340 0.000 0.000 0.184 440 Q C 0.720 176.703 176.000 -0.029 0.000 1.067 440 Q CA -0.128 55.657 55.803 -0.029 0.000 1.115 440 Q CB 0.558 29.267 28.738 -0.048 0.000 1.147 440 Q HN 0.677 nan 8.270 nan 0.000 0.599 441 A N 1.568 124.361 122.820 -0.045 0.000 2.457 441 A HA 0.171 4.491 4.320 0.000 0.000 0.298 441 A C -0.385 177.146 177.584 -0.089 0.000 1.288 441 A CA 0.224 52.224 52.037 -0.061 0.000 0.956 441 A CB -0.947 18.012 19.000 -0.068 0.000 1.135 441 A HN 0.710 nan 8.150 nan 0.000 0.535 442 N N 1.886 120.539 118.700 -0.077 0.000 2.722 442 N HA 0.173 4.913 4.740 0.000 0.000 0.242 442 N C 0.832 176.289 175.510 -0.089 0.000 1.398 442 N CA -0.468 52.523 53.050 -0.099 0.000 0.755 442 N CB 0.438 38.918 38.487 -0.012 0.000 1.268 442 N HN 0.559 nan 8.380 nan 0.000 0.522 443 R N 1.463 121.837 120.500 -0.209 0.000 2.083 443 R HA -0.081 4.259 4.340 0.000 0.000 0.237 443 R C 0.939 177.257 176.300 0.030 0.000 1.137 443 R CA 2.127 58.148 56.100 -0.132 0.000 0.951 443 R CB -0.424 29.767 30.300 -0.182 0.000 0.851 443 R HN 0.427 nan 8.270 nan 0.000 0.434 444 F N -0.672 119.292 119.950 0.023 0.000 2.161 444 F HA -0.135 4.392 4.527 0.000 0.000 0.300 444 F C 2.199 178.029 175.800 0.049 0.000 1.089 444 F CA 0.889 58.901 58.000 0.020 0.000 1.282 444 F CB -1.393 37.616 39.000 0.016 0.000 1.010 444 F HN 0.113 nan 8.300 nan 0.000 0.485 445 Y N 1.197 121.567 120.300 0.117 0.000 2.206 445 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 445 Y C 2.265 178.194 175.900 0.049 0.000 1.123 445 Y CA 1.296 59.431 58.100 0.059 0.000 1.142 445 Y CB -0.501 37.970 38.460 0.018 0.000 1.006 445 Y HN -0.065 nan 8.280 nan 0.000 0.518 446 E N -0.042 120.062 120.200 -0.159 0.000 2.118 446 E HA -0.167 4.183 4.350 0.000 0.000 0.195 446 E C 2.214 178.705 176.600 -0.181 0.000 0.992 446 E CA 1.258 57.525 56.400 -0.223 0.000 0.804 446 E CB -0.724 28.930 29.700 -0.077 0.000 0.741 446 E HN 0.598 nan 8.360 nan 0.000 0.458 447 G N 0.020 108.776 108.800 -0.074 0.000 2.848 447 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 447 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 447 G C 1.405 176.274 174.900 -0.051 0.000 1.152 447 G CA 0.610 45.686 45.100 -0.040 0.000 0.789 447 G HN 0.309 nan 8.290 nan 0.000 0.531 448 A N 0.248 123.013 122.820 -0.092 0.000 2.115 448 A HA 0.365 4.685 4.320 0.000 0.000 0.211 448 A C 2.131 179.688 177.584 -0.045 0.000 1.169 448 A CA 0.002 52.014 52.037 -0.043 0.000 0.787 448 A CB -0.012 18.984 19.000 -0.006 0.000 0.858 448 A HN 0.291 nan 8.150 nan 0.000 0.474 449 I N -0.280 120.142 120.570 -0.246 0.000 2.118 449 I HA -0.286 3.884 4.170 0.000 0.000 0.241 449 I C 2.800 178.797 176.117 -0.201 0.000 1.070 449 I CA 1.724 62.806 61.300 -0.363 0.000 1.327 449 I CB -0.352 37.273 38.000 -0.625 0.000 1.034 449 I HN 0.396 nan 8.210 nan 0.000 0.405 450 S N 0.108 115.720 115.700 -0.146 0.000 2.370 450 S HA -0.282 4.188 4.470 0.000 0.000 0.226 450 S C 2.077 176.662 174.600 -0.024 0.000 1.033 450 S CA 1.966 60.113 58.200 -0.089 0.000 1.011 450 S CB -0.296 62.862 63.200 -0.070 0.000 0.852 450 S HN 0.473 nan 8.310 nan 0.000 0.457 451 E N -0.790 119.434 120.200 0.040 0.000 2.072 451 E HA -0.216 4.134 4.350 0.000 0.000 0.191 451 E C 2.068 178.763 176.600 0.157 0.000 0.985 451 E CA 1.131 57.584 56.400 0.088 0.000 0.801 451 E CB -0.315 29.472 29.700 0.145 0.000 0.750 451 E HN 0.662 nan 8.360 nan 0.000 0.452 452 H N 0.770 119.931 119.070 0.152 0.000 2.353 452 H HA -0.179 4.377 4.556 -0.000 0.000 0.298 452 H C 2.033 177.442 175.328 0.135 0.000 1.103 452 H CA 1.731 57.907 56.048 0.213 0.000 1.293 452 H CB -0.411 29.618 29.762 0.445 0.000 1.372 452 H HN 0.218 nan 8.280 nan 0.000 0.501 453 L N 0.361 121.648 121.223 0.106 0.000 2.017 453 L HA -0.149 4.191 4.340 0.000 0.000 0.208 453 L C 2.169 178.958 176.870 -0.135 0.000 1.073 453 L CA 1.682 56.517 54.840 -0.007 0.000 0.745 453 L CB -0.701 41.367 42.059 0.013 0.000 0.894 453 L HN 0.231 nan 8.230 nan 0.000 0.432 454 Q N -0.161 119.549 119.800 -0.150 0.000 2.096 454 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 454 Q C 2.359 178.267 176.000 -0.153 0.000 0.982 454 Q CA 2.231 57.906 55.803 -0.214 0.000 0.850 454 Q CB -0.420 28.226 28.738 -0.153 0.000 0.901 454 Q HN 0.630 nan 8.270 nan 0.000 0.422 455 I N -0.130 120.378 120.570 -0.103 0.000 2.226 455 I HA -0.207 3.963 4.170 0.000 0.000 0.245 455 I C 2.307 178.367 176.117 -0.093 0.000 1.100 455 I CA 1.207 62.444 61.300 -0.104 0.000 1.374 455 I CB -0.669 37.243 38.000 -0.147 0.000 1.057 455 I HN 0.215 nan 8.210 nan 0.000 0.413 456 G N 1.185 109.921 108.800 -0.107 0.000 2.440 456 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 456 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 456 G C 1.686 176.545 174.900 -0.068 0.000 1.154 456 G CA 0.619 45.667 45.100 -0.087 0.000 0.767 456 G HN 0.339 nan 8.290 nan 0.000 0.552 457 I N -0.003 120.490 120.570 -0.128 0.000 2.546 457 I HA -0.051 4.119 4.170 0.000 0.000 0.255 457 I C 2.766 178.844 176.117 -0.064 0.000 1.163 457 I CA 0.747 61.968 61.300 -0.132 0.000 1.457 457 I CB -0.079 37.687 38.000 -0.389 0.000 1.092 457 I HN 0.083 nan 8.210 nan 0.000 0.434 458 R N 1.836 122.294 120.500 -0.071 0.000 2.073 458 R HA -0.012 4.328 4.340 0.000 0.000 0.229 458 R C 2.232 178.527 176.300 -0.008 0.000 1.120 458 R CA 1.757 57.838 56.100 -0.032 0.000 0.967 458 R CB -0.739 29.535 30.300 -0.042 0.000 0.862 458 R HN 0.258 nan 8.270 nan 0.000 0.436 459 A N 0.700 123.518 122.820 -0.004 0.000 1.908 459 A HA -0.128 4.192 4.320 0.000 0.000 0.218 459 A C 2.357 179.972 177.584 0.052 0.000 1.181 459 A CA 1.710 53.763 52.037 0.028 0.000 0.627 459 A CB -0.681 18.341 19.000 0.036 0.000 0.818 459 A HN 0.386 nan 8.150 nan 0.000 0.445 460 I N -0.326 120.277 120.570 0.055 0.000 2.226 460 I HA -0.238 3.932 4.170 0.000 0.000 0.245 460 I C 1.852 177.937 176.117 -0.052 0.000 1.100 460 I CA 1.583 62.928 61.300 0.075 0.000 1.374 460 I CB -0.400 37.657 38.000 0.095 0.000 1.057 460 I HN 0.270 nan 8.210 nan 0.000 0.413 461 D N 0.468 120.845 120.400 -0.040 0.000 2.144 461 D HA -0.158 4.482 4.640 0.000 0.000 0.199 461 D C 2.016 178.293 176.300 -0.039 0.000 0.984 461 D CA 1.053 55.018 54.000 -0.058 0.000 0.834 461 D CB -0.164 40.641 40.800 0.008 0.000 0.955 461 D HN 0.123 nan 8.370 nan 0.000 0.465 462 L N 0.284 121.507 121.223 -0.001 0.000 2.141 462 L HA -0.027 4.313 4.340 0.000 0.000 0.209 462 L C 2.234 179.127 176.870 0.039 0.000 1.094 462 L CA 1.075 55.927 54.840 0.019 0.000 0.763 462 L CB -0.573 41.503 42.059 0.029 0.000 0.908 462 L HN 0.075 nan 8.230 nan 0.000 0.437 463 L N -1.404 119.857 121.223 0.064 0.000 2.095 463 L HA -0.126 4.214 4.340 0.000 0.000 0.204 463 L C 2.665 179.633 176.870 0.163 0.000 1.080 463 L CA 0.820 55.736 54.840 0.127 0.000 0.759 463 L CB -0.463 41.715 42.059 0.199 0.000 0.914 463 L HN 0.211 nan 8.230 nan 0.000 0.439 464 R N 0.708 121.258 120.500 0.082 0.000 2.127 464 R HA -0.174 4.166 4.340 0.000 0.000 0.238 464 R C 2.126 178.453 176.300 0.044 0.000 1.134 464 R CA 1.441 57.558 56.100 0.028 0.000 0.975 464 R CB -0.152 29.832 30.300 -0.527 0.000 0.865 464 R HN 0.338 nan 8.270 nan 0.000 0.447 465 A N 0.471 123.295 122.820 0.008 0.000 2.066 465 A HA -0.062 4.258 4.320 0.000 0.000 0.218 465 A C 1.662 179.268 177.584 0.037 0.000 1.157 465 A CA 0.938 52.984 52.037 0.014 0.000 0.670 465 A CB -0.069 18.932 19.000 0.002 0.000 0.804 465 A HN 0.260 nan 8.150 nan 0.000 0.453 466 E N 0.026 120.260 120.200 0.056 0.000 2.385 466 E HA 0.031 4.381 4.350 0.000 0.000 0.194 466 E C 1.126 177.763 176.600 0.062 0.000 1.013 466 E CA 0.370 56.803 56.400 0.054 0.000 0.866 466 E CB -0.304 29.429 29.700 0.055 0.000 0.832 466 E HN 0.443 nan 8.360 nan 0.000 0.500 467 G N 2.096 110.948 108.800 0.087 0.000 2.404 467 G HA2 0.134 4.094 3.960 0.000 0.000 0.289 467 G HA3 0.134 4.094 3.960 0.000 0.000 0.289 467 G C -0.343 174.595 174.900 0.063 0.000 1.074 467 G CA -0.064 45.087 45.100 0.086 0.000 1.210 467 G HN -0.108 nan 8.290 nan 0.000 0.434 468 D N 0.000 120.427 120.400 0.046 0.000 6.856 468 D HA 0.000 4.640 4.640 0.000 0.000 0.175 468 D CA 0.000 54.020 54.000 0.033 0.000 0.868 468 D CB 0.000 40.816 40.800 0.026 0.000 0.688 468 D HN 0.000 nan 8.370 nan 0.000 0.683