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 3mdd_1_A DATA FIRST_RESID 11 DATA SEQUENCE GFSFELTEQQ KEFQATARKF AREEIIPVAA EYDRTGEYPV PLLKRAWELG DATA SEQUENCE LMNTHIPESF GGLGLGIIDS CLITEELAYG CTGVQTAIEA NTLGQVPLII DATA SEQUENCE GGNYQQQKKY LGRMTEEPLM CAYCVTEPGA GSDVAGIKTK AEKKGDEYII DATA SEQUENCE NGQKMWITNG GKANWYFLLA RSDPDPKAPA SKAFTGFIVE ADTPGVQIGR DATA SEQUENCE KEINMGQRCS DTRGIVFEDV RVPKENVLTG EGAGFKIAMG TFDKTRPPVA DATA SEQUENCE AGAVGLAQRA LDEATKYALE RKTFGKLLAE HQGISFLLAD MAMKVELARL DATA SEQUENCE SYQRAAWEID SGRRNTYYAS IAKAYAADIA NQLATDAVQV FGGNGFNTEY DATA SEQUENCE PVEKLMRDAK IYQIYEGTAQ IQRIIIAREH IGRYK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.860 3.960 -0.167 0.000 0.244 11 G C 0.000 174.774 174.900 -0.209 0.000 0.946 11 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 12 F N 0.787 120.644 119.950 -0.154 0.000 2.496 12 F HA 0.603 5.031 4.527 -0.166 0.000 0.344 12 F C 1.102 176.751 175.800 -0.251 0.000 1.155 12 F CA 0.852 58.694 58.000 -0.264 0.000 1.302 12 F CB 1.701 40.630 39.000 -0.119 0.000 1.159 12 F HN 0.403 nan 8.300 nan 0.000 0.595 13 S N 2.195 117.713 115.700 -0.304 0.000 2.582 13 S HA 0.448 4.817 4.470 -0.167 0.000 0.287 13 S C -0.917 173.404 174.600 -0.464 0.000 1.146 13 S CA -0.619 57.450 58.200 -0.217 0.000 0.941 13 S CB -0.011 63.099 63.200 -0.150 0.000 1.115 13 S HN 0.422 nan 8.310 nan 0.000 0.458 14 F N 1.740 121.672 119.950 -0.029 0.000 2.805 14 F HA 0.444 4.872 4.527 -0.165 0.000 0.317 14 F C 0.479 176.267 175.800 -0.020 0.000 1.146 14 F CA -0.470 57.508 58.000 -0.037 0.000 1.265 14 F CB 0.876 39.851 39.000 -0.040 0.000 0.992 14 F HN 0.478 nan 8.300 nan 0.000 0.511 15 E N 1.324 121.579 120.200 0.091 0.000 2.156 15 E HA 0.480 4.730 4.350 -0.167 0.000 0.279 15 E C -0.833 175.796 176.600 0.048 0.000 0.965 15 E CA -0.542 55.899 56.400 0.068 0.000 0.789 15 E CB 1.001 30.729 29.700 0.048 0.000 1.098 15 E HN 0.053 nan 8.360 nan 0.000 0.397 16 L N 3.209 124.467 121.223 0.059 0.000 2.436 16 L HA 0.312 4.552 4.340 -0.167 0.000 0.265 16 L C 0.605 177.504 176.870 0.049 0.000 1.168 16 L CA 0.274 55.151 54.840 0.063 0.000 0.815 16 L CB 0.958 43.062 42.059 0.073 0.000 1.109 16 L HN 0.788 nan 8.230 nan 0.000 0.462 17 T N -1.744 112.843 114.554 0.056 0.000 2.816 17 T HA 0.193 4.442 4.350 -0.167 0.000 0.282 17 T C 0.951 175.661 174.700 0.016 0.000 0.993 17 T CA -0.665 61.458 62.100 0.037 0.000 0.994 17 T CB 0.773 69.669 68.868 0.047 0.000 1.025 17 T HN 0.541 nan 8.240 nan 0.000 0.529 18 E N 0.085 120.281 120.200 -0.008 0.000 2.085 18 E HA -0.197 4.052 4.350 -0.167 0.000 0.194 18 E C 2.051 178.597 176.600 -0.090 0.000 0.994 18 E CA 1.363 57.741 56.400 -0.038 0.000 0.801 18 E CB -0.239 29.436 29.700 -0.041 0.000 0.743 18 E HN 0.856 nan 8.360 nan 0.000 0.453 19 Q N 0.435 120.171 119.800 -0.107 0.000 2.084 19 Q HA -0.192 4.048 4.340 -0.167 0.000 0.202 19 Q C 2.119 177.929 176.000 -0.317 0.000 0.978 19 Q CA 1.333 56.979 55.803 -0.262 0.000 0.844 19 Q CB 0.093 28.738 28.738 -0.156 0.000 0.898 19 Q HN 0.327 nan 8.270 nan 0.000 0.426 20 Q N 0.084 119.884 119.800 -0.000 0.000 2.046 20 Q HA -0.157 4.083 4.340 -0.167 0.000 0.200 20 Q C 2.050 178.114 176.000 0.107 0.000 0.975 20 Q CA 1.409 57.327 55.803 0.192 0.000 0.836 20 Q CB 0.056 28.907 28.738 0.188 0.000 0.896 20 Q HN 0.240 nan 8.270 nan 0.000 0.428 21 K N 0.426 120.843 120.400 0.028 0.000 2.103 21 K HA -0.214 4.005 4.320 -0.167 0.000 0.207 21 K C 1.973 178.568 176.600 -0.009 0.000 1.048 21 K CA 1.331 57.630 56.287 0.018 0.000 0.930 21 K CB 0.027 32.528 32.500 0.001 0.000 0.716 21 K HN 0.034 nan 8.250 nan 0.000 0.444 22 E N -0.035 120.106 120.200 -0.097 0.000 2.072 22 E HA -0.096 4.154 4.350 -0.167 0.000 0.190 22 E C 1.569 178.115 176.600 -0.089 0.000 0.982 22 E CA 1.078 57.395 56.400 -0.138 0.000 0.803 22 E CB -0.067 29.485 29.700 -0.247 0.000 0.755 22 E HN 0.144 nan 8.360 nan 0.000 0.453 23 F N 1.067 121.025 119.950 0.015 0.000 2.095 23 F HA -0.175 4.251 4.527 -0.168 0.000 0.298 23 F C 2.523 178.338 175.800 0.024 0.000 1.104 23 F CA 1.513 59.522 58.000 0.015 0.000 1.232 23 F CB -0.933 38.079 39.000 0.020 0.000 0.987 23 F HN 0.152 nan 8.300 nan 0.000 0.475 24 Q N 0.356 120.291 119.800 0.225 0.000 2.077 24 Q HA -0.241 3.999 4.340 -0.167 0.000 0.206 24 Q C 2.348 178.406 176.000 0.096 0.000 0.989 24 Q CA 1.911 57.799 55.803 0.141 0.000 0.853 24 Q CB -0.319 28.487 28.738 0.112 0.000 0.907 24 Q HN 0.380 nan 8.270 nan 0.000 0.418 25 A N 0.035 122.897 122.820 0.070 0.000 1.877 25 A HA -0.184 4.035 4.320 -0.167 0.000 0.216 25 A C 2.253 179.878 177.584 0.068 0.000 1.186 25 A CA 2.009 54.075 52.037 0.048 0.000 0.620 25 A CB -1.098 17.916 19.000 0.023 0.000 0.822 25 A HN 0.520 nan 8.150 nan 0.000 0.443 26 T N 0.308 114.911 114.554 0.083 0.000 2.720 26 T HA -0.059 4.191 4.350 -0.167 0.000 0.268 26 T C 2.189 176.973 174.700 0.140 0.000 1.037 26 T CA 1.731 63.890 62.100 0.097 0.000 1.144 26 T CB -0.445 68.478 68.868 0.093 0.000 0.864 26 T HN 0.606 nan 8.240 nan 0.000 0.444 27 A N 1.371 124.280 122.820 0.147 0.000 1.898 27 A HA -0.037 4.182 4.320 -0.167 0.000 0.216 27 A C 2.265 179.958 177.584 0.180 0.000 1.181 27 A CA 1.799 53.945 52.037 0.181 0.000 0.620 27 A CB -0.516 18.571 19.000 0.144 0.000 0.819 27 A HN 0.418 nan 8.150 nan 0.000 0.442 28 R N 0.046 120.610 120.500 0.107 0.000 2.066 28 R HA -0.120 4.120 4.340 -0.167 0.000 0.232 28 R C 2.228 178.565 176.300 0.062 0.000 1.131 28 R CA 1.961 58.088 56.100 0.046 0.000 0.955 28 R CB -0.290 30.006 30.300 -0.005 0.000 0.851 28 R HN 0.503 nan 8.270 nan 0.000 0.432 29 K N -0.607 119.848 120.400 0.091 0.000 2.057 29 K HA -0.195 4.025 4.320 -0.167 0.000 0.207 29 K C 1.904 178.584 176.600 0.134 0.000 1.049 29 K CA 1.664 58.007 56.287 0.095 0.000 0.931 29 K CB -0.318 32.239 32.500 0.096 0.000 0.714 29 K HN 0.187 nan 8.250 nan 0.000 0.440 30 F N 1.286 121.258 119.950 0.037 0.000 2.102 30 F HA -0.147 4.280 4.527 -0.167 0.000 0.298 30 F C 1.992 177.823 175.800 0.051 0.000 1.105 30 F CA 1.595 59.620 58.000 0.043 0.000 1.239 30 F CB -0.688 38.337 39.000 0.042 0.000 0.991 30 F HN 0.103 nan 8.300 nan 0.000 0.474 31 A N 0.906 123.687 122.820 -0.064 0.000 1.877 31 A HA -0.168 4.051 4.320 -0.167 0.000 0.216 31 A C 2.358 179.904 177.584 -0.062 0.000 1.186 31 A CA 1.774 53.742 52.037 -0.115 0.000 0.620 31 A CB -0.644 18.398 19.000 0.070 0.000 0.822 31 A HN 0.487 nan 8.150 nan 0.000 0.443 32 R N -0.662 119.841 120.500 0.006 0.000 2.127 32 R HA 0.016 4.255 4.340 -0.167 0.000 0.217 32 R C 1.644 177.947 176.300 0.005 0.000 1.074 32 R CA 1.257 57.382 56.100 0.043 0.000 0.991 32 R CB -0.143 30.188 30.300 0.052 0.000 0.895 32 R HN 0.638 nan 8.270 nan 0.000 0.450 33 E N 0.078 120.267 120.200 -0.019 0.000 2.364 33 E HA -0.016 4.234 4.350 -0.167 0.000 0.196 33 E C 1.237 177.807 176.600 -0.049 0.000 0.990 33 E CA 0.433 56.827 56.400 -0.011 0.000 0.886 33 E CB 0.539 30.255 29.700 0.027 0.000 0.866 33 E HN 0.369 nan 8.360 nan 0.000 0.493 34 E N 0.019 120.124 120.200 -0.159 0.000 2.354 34 E HA 0.112 4.362 4.350 -0.167 0.000 0.203 34 E C 1.997 178.441 176.600 -0.260 0.000 0.841 34 E CA -0.048 56.228 56.400 -0.207 0.000 1.046 34 E CB 0.454 30.000 29.700 -0.256 0.000 1.040 34 E HN 0.075 nan 8.360 nan 0.000 0.504 35 I N 1.756 122.085 120.570 -0.401 0.000 2.094 35 I HA -0.239 3.831 4.170 -0.167 0.000 0.234 35 I C 2.511 178.564 176.117 -0.107 0.000 1.063 35 I CA 1.025 62.164 61.300 -0.268 0.000 1.328 35 I CB -0.276 37.546 38.000 -0.297 0.000 1.058 35 I HN 0.046 nan 8.210 nan 0.000 0.400 36 I N 1.048 121.570 120.570 -0.081 0.000 2.130 36 I HA -0.306 3.763 4.170 -0.167 0.000 0.241 36 I C -0.504 175.600 176.117 -0.022 0.000 1.023 36 I CA 2.054 63.334 61.300 -0.032 0.000 1.293 36 I CB -1.824 36.179 38.000 0.006 0.000 1.001 36 I HN 0.245 nan 8.210 nan 0.000 0.407 37 P HA -0.076 nan 4.420 nan 0.000 0.231 37 P C 1.288 178.584 177.300 -0.007 0.000 1.158 37 P CA 0.999 64.091 63.100 -0.012 0.000 0.763 37 P CB 0.161 31.856 31.700 -0.009 0.000 0.805 38 V N -1.736 118.187 119.914 0.015 0.000 3.548 38 V HA 0.257 4.276 4.120 -0.167 0.000 0.279 38 V C 2.014 178.186 176.094 0.129 0.000 1.446 38 V CA 0.919 63.254 62.300 0.058 0.000 1.023 38 V CB -0.296 31.599 31.823 0.121 0.000 0.820 38 V HN -0.013 nan 8.190 nan 0.000 0.438 39 A N 0.520 123.395 122.820 0.092 0.000 1.940 39 A HA -0.146 4.073 4.320 -0.167 0.000 0.219 39 A C 2.310 179.933 177.584 0.065 0.000 1.176 39 A CA 2.260 54.351 52.037 0.090 0.000 0.631 39 A CB -0.596 18.407 19.000 0.004 0.000 0.814 39 A HN 0.701 nan 8.150 nan 0.000 0.446 40 A N -0.501 122.324 122.820 0.009 0.000 1.902 40 A HA -0.143 4.077 4.320 -0.167 0.000 0.217 40 A C 1.994 179.560 177.584 -0.031 0.000 1.181 40 A CA 2.136 54.158 52.037 -0.024 0.000 0.623 40 A CB -0.441 18.530 19.000 -0.048 0.000 0.818 40 A HN 0.511 nan 8.150 nan 0.000 0.443 41 E N -0.868 119.297 120.200 -0.059 0.000 2.072 41 E HA -0.152 4.098 4.350 -0.167 0.000 0.191 41 E C 1.594 178.112 176.600 -0.136 0.000 0.985 41 E CA 1.381 57.701 56.400 -0.133 0.000 0.801 41 E CB -0.499 29.064 29.700 -0.228 0.000 0.750 41 E HN 0.677 nan 8.360 nan 0.000 0.452 42 Y N 0.279 120.558 120.300 -0.036 0.000 2.352 42 Y HA -0.072 4.377 4.550 -0.168 0.000 0.292 42 Y C 2.004 177.884 175.900 -0.032 0.000 1.136 42 Y CA 1.529 59.610 58.100 -0.031 0.000 1.227 42 Y CB -0.340 38.095 38.460 -0.041 0.000 0.991 42 Y HN 0.212 nan 8.280 nan 0.000 0.545 43 D N -0.249 120.209 120.400 0.097 0.000 2.149 43 D HA -0.112 4.427 4.640 -0.167 0.000 0.201 43 D C 2.012 178.317 176.300 0.009 0.000 0.972 43 D CA 1.179 55.199 54.000 0.034 0.000 0.835 43 D CB 0.097 40.897 40.800 -0.001 0.000 0.966 43 D HN 0.144 nan 8.370 nan 0.000 0.476 44 R N -0.739 119.756 120.500 -0.009 0.000 2.093 44 R HA 0.009 4.249 4.340 -0.167 0.000 0.224 44 R C 2.389 178.679 176.300 -0.017 0.000 1.101 44 R CA 1.679 57.764 56.100 -0.026 0.000 0.979 44 R CB -0.280 29.993 30.300 -0.045 0.000 0.877 44 R HN 0.359 nan 8.270 nan 0.000 0.441 45 T N -3.712 110.835 114.554 -0.013 0.000 2.939 45 T HA 0.138 4.387 4.350 -0.167 0.000 0.254 45 T C 1.591 176.315 174.700 0.041 0.000 1.041 45 T CA 0.739 62.837 62.100 -0.003 0.000 1.142 45 T CB 0.260 69.103 68.868 -0.042 0.000 0.874 45 T HN 0.355 nan 8.240 nan 0.000 0.452 46 G N 1.466 110.316 108.800 0.082 0.000 2.148 46 G HA2 -0.211 3.649 3.960 -0.167 0.000 0.254 46 G HA3 -0.211 3.649 3.960 -0.167 0.000 0.254 46 G C -0.116 174.877 174.900 0.155 0.000 0.981 46 G CA 0.084 45.248 45.100 0.105 0.000 0.670 46 G HN 0.609 nan 8.290 nan 0.000 0.528 47 E N -0.701 119.625 120.200 0.210 0.000 2.415 47 E HA 0.173 4.423 4.350 -0.167 0.000 0.262 47 E C 0.185 176.969 176.600 0.307 0.000 1.038 47 E CA -0.460 56.096 56.400 0.261 0.000 0.921 47 E CB 0.442 30.310 29.700 0.280 0.000 0.950 47 E HN 0.283 nan 8.360 nan 0.000 0.438 48 Y N 4.102 124.459 120.300 0.096 0.000 2.465 48 Y HA 0.046 4.495 4.550 -0.167 0.000 0.331 48 Y C -1.482 174.392 175.900 -0.044 0.000 1.102 48 Y CA -1.971 56.133 58.100 0.006 0.000 1.358 48 Y CB 0.723 39.183 38.460 -0.001 0.000 1.213 48 Y HN 0.232 nan 8.280 nan 0.000 0.525 49 P HA -0.026 nan 4.420 nan 0.000 0.238 49 P C 0.898 177.969 177.300 -0.382 0.000 1.714 49 P CA 0.369 63.022 63.100 -0.744 0.000 0.908 49 P CB -0.224 30.878 31.700 -0.997 0.000 1.893 50 V N 1.962 121.800 119.914 -0.126 0.000 2.233 50 V HA -0.222 3.798 4.120 -0.167 0.000 0.252 50 V C -0.187 175.910 176.094 0.004 0.000 1.063 50 V CA 2.615 64.915 62.300 0.000 0.000 1.032 50 V CB -2.448 29.442 31.823 0.112 0.000 0.645 50 V HN 0.325 nan 8.190 nan 0.000 0.446 51 P HA -0.130 nan 4.420 nan 0.000 0.216 51 P C 1.941 179.297 177.300 0.094 0.000 1.150 51 P CA 1.405 64.553 63.100 0.081 0.000 0.837 51 P CB -0.065 31.706 31.700 0.119 0.000 0.786 52 L N -1.556 119.694 121.223 0.046 0.000 2.056 52 L HA -0.141 4.099 4.340 -0.167 0.000 0.207 52 L C 2.454 179.428 176.870 0.174 0.000 1.078 52 L CA 1.303 56.221 54.840 0.129 0.000 0.749 52 L CB -0.815 41.221 42.059 -0.039 0.000 0.901 52 L HN -0.040 nan 8.230 nan 0.000 0.433 53 L N -0.653 120.586 121.223 0.026 0.000 2.056 53 L HA -0.204 4.035 4.340 -0.167 0.000 0.207 53 L C 2.696 179.612 176.870 0.077 0.000 1.078 53 L CA 0.976 55.830 54.840 0.023 0.000 0.749 53 L CB -0.614 41.401 42.059 -0.072 0.000 0.901 53 L HN 0.165 nan 8.230 nan 0.000 0.433 54 K N 0.267 120.708 120.400 0.067 0.000 2.152 54 K HA -0.156 4.064 4.320 -0.167 0.000 0.206 54 K C 2.287 178.987 176.600 0.168 0.000 1.048 54 K CA 1.312 57.656 56.287 0.094 0.000 0.933 54 K CB -0.045 32.490 32.500 0.059 0.000 0.721 54 K HN 0.212 nan 8.250 nan 0.000 0.447 55 R N -0.230 120.341 120.500 0.117 0.000 2.057 55 R HA -0.012 4.228 4.340 -0.167 0.000 0.229 55 R C 2.281 178.470 176.300 -0.184 0.000 1.136 55 R CA 1.126 57.246 56.100 0.034 0.000 0.952 55 R CB -0.617 29.780 30.300 0.162 0.000 0.848 55 R HN 0.190 nan 8.270 nan 0.000 0.430 56 A N 0.486 123.152 122.820 -0.258 0.000 1.903 56 A HA -0.245 3.974 4.320 -0.167 0.000 0.219 56 A C 2.009 179.520 177.584 -0.122 0.000 1.191 56 A CA 1.736 53.556 52.037 -0.361 0.000 0.638 56 A CB -1.056 17.882 19.000 -0.103 0.000 0.823 56 A HN 0.606 nan 8.150 nan 0.000 0.451 57 W N 0.581 121.798 121.300 -0.138 0.000 2.332 57 W HA -0.189 4.370 4.660 -0.168 0.000 0.321 57 W C 2.117 178.592 176.519 -0.073 0.000 1.219 57 W CA 2.107 59.406 57.345 -0.076 0.000 1.277 57 W CB -0.379 29.060 29.460 -0.035 0.000 1.161 57 W HN 0.477 nan 8.180 nan 0.000 0.476 58 E N -0.330 119.902 120.200 0.055 0.000 2.130 58 E HA -0.260 3.989 4.350 -0.167 0.000 0.196 58 E C 1.894 178.365 176.600 -0.215 0.000 0.998 58 E CA 1.423 57.748 56.400 -0.124 0.000 0.806 58 E CB -0.501 29.246 29.700 0.078 0.000 0.738 58 E HN 0.171 nan 8.360 nan 0.000 0.459 59 L N -0.627 120.475 121.223 -0.202 0.000 2.558 59 L HA 0.145 4.384 4.340 -0.167 0.000 0.225 59 L C 1.137 177.905 176.870 -0.170 0.000 1.128 59 L CA 1.167 55.893 54.840 -0.190 0.000 0.868 59 L CB 0.032 41.922 42.059 -0.281 0.000 1.006 59 L HN 0.226 nan 8.230 nan 0.000 0.454 60 G N -0.191 108.472 108.800 -0.230 0.000 2.198 60 G HA2 -0.278 3.581 3.960 -0.167 0.000 0.257 60 G HA3 -0.278 3.581 3.960 -0.167 0.000 0.257 60 G C 0.543 175.360 174.900 -0.139 0.000 1.042 60 G CA 0.476 45.454 45.100 -0.202 0.000 0.791 60 G HN 0.352 nan 8.290 nan 0.000 0.502 61 L N -0.832 120.305 121.223 -0.142 0.000 2.984 61 L HA 0.639 4.879 4.340 -0.167 0.000 0.246 61 L C 0.606 177.442 176.870 -0.057 0.000 1.268 61 L CA -0.046 54.733 54.840 -0.102 0.000 1.054 61 L CB 0.321 42.312 42.059 -0.114 0.000 1.393 61 L HN 0.419 nan 8.230 nan 0.000 0.532 62 M N 0.112 119.687 119.600 -0.042 0.000 2.421 62 M HA 0.313 4.692 4.480 -0.167 0.000 0.287 62 M C -0.802 175.526 176.300 0.048 0.000 1.183 62 M CA -0.184 55.138 55.300 0.037 0.000 0.916 62 M CB 1.758 34.431 32.600 0.121 0.000 1.701 62 M HN 0.206 nan 8.290 nan 0.000 0.470 63 N N 0.599 119.345 118.700 0.076 0.000 2.727 63 N HA -0.213 4.427 4.740 -0.167 0.000 0.249 63 N C 0.528 176.073 175.510 0.057 0.000 1.048 63 N CA 0.878 53.985 53.050 0.095 0.000 0.714 63 N CB -1.486 37.093 38.487 0.152 0.000 0.959 63 N HN 0.906 nan 8.380 nan 0.000 0.544 64 T N -4.895 109.672 114.554 0.021 0.000 2.962 64 T HA -0.191 4.058 4.350 -0.167 0.000 0.270 64 T C 1.360 176.089 174.700 0.047 0.000 1.088 64 T CA 1.403 63.489 62.100 -0.022 0.000 1.127 64 T CB -0.137 68.666 68.868 -0.107 0.000 0.883 64 T HN 0.522 nan 8.240 nan 0.000 0.493 65 H N 0.418 119.476 119.070 -0.019 0.000 2.548 65 H HA 0.422 4.878 4.556 -0.167 0.000 0.268 65 H C 0.471 175.821 175.328 0.037 0.000 0.975 65 H CA -0.681 55.366 56.048 -0.001 0.000 1.195 65 H CB -0.518 29.242 29.762 -0.003 0.000 1.397 65 H HN 0.411 nan 8.280 nan 0.000 0.572 66 I N 3.250 123.857 120.570 0.062 0.000 2.662 66 I HA 0.005 4.074 4.170 -0.167 0.000 0.285 66 I C -1.954 174.201 176.117 0.063 0.000 1.161 66 I CA -1.598 59.747 61.300 0.075 0.000 1.415 66 I CB 0.652 38.729 38.000 0.127 0.000 1.385 66 I HN 0.102 nan 8.210 nan 0.000 0.552 67 P HA -0.014 nan 4.420 nan 0.000 0.268 67 P C 0.310 177.659 177.300 0.082 0.000 1.208 67 P CA 0.008 63.164 63.100 0.093 0.000 0.777 67 P CB 0.491 32.299 31.700 0.181 0.000 0.875 68 E N 0.796 120.990 120.200 -0.009 0.000 2.160 68 E HA -0.163 4.087 4.350 -0.167 0.000 0.195 68 E C 1.660 178.197 176.600 -0.104 0.000 0.991 68 E CA 1.649 58.028 56.400 -0.034 0.000 0.810 68 E CB -0.374 29.302 29.700 -0.039 0.000 0.742 68 E HN 0.512 nan 8.360 nan 0.000 0.466 69 S N 0.586 116.137 115.700 -0.248 0.000 2.465 69 S HA -0.130 4.239 4.470 -0.167 0.000 0.241 69 S C 1.106 175.333 174.600 -0.621 0.000 1.000 69 S CA 0.846 58.760 58.200 -0.478 0.000 0.964 69 S CB -0.273 62.538 63.200 -0.649 0.000 0.763 69 S HN 0.183 nan 8.310 nan 0.000 0.512 70 F N 1.331 121.285 119.950 0.007 0.000 2.772 70 F HA 0.555 4.981 4.527 -0.167 0.000 0.302 70 F C 1.582 177.387 175.800 0.008 0.000 1.136 70 F CA -0.650 57.342 58.000 -0.014 0.000 1.322 70 F CB 0.032 39.007 39.000 -0.040 0.000 0.967 70 F HN 0.241 nan 8.300 nan 0.000 0.513 71 G N 0.334 109.186 108.800 0.087 0.000 2.155 71 G HA2 -0.200 3.660 3.960 -0.167 0.000 0.257 71 G HA3 -0.200 3.660 3.960 -0.167 0.000 0.257 71 G C 0.712 175.647 174.900 0.058 0.000 0.983 71 G CA -0.076 45.062 45.100 0.064 0.000 0.676 71 G HN 0.808 nan 8.290 nan 0.000 0.528 72 G N -1.376 107.471 108.800 0.078 0.000 2.557 72 G HA2 0.597 4.456 3.960 -0.167 0.000 0.292 72 G HA3 0.597 4.456 3.960 -0.167 0.000 0.292 72 G C 1.037 175.946 174.900 0.015 0.000 1.237 72 G CA -0.419 44.714 45.100 0.055 0.000 0.978 72 G HN 0.441 nan 8.290 nan 0.000 0.498 73 L N 0.155 121.377 121.223 -0.003 0.000 2.513 73 L HA 0.205 4.445 4.340 -0.167 0.000 0.222 73 L C 2.017 178.883 176.870 -0.007 0.000 1.096 73 L CA 0.577 55.415 54.840 -0.005 0.000 0.857 73 L CB -0.085 41.957 42.059 -0.029 0.000 1.026 73 L HN 0.865 nan 8.230 nan 0.000 0.469 74 G N 1.711 110.496 108.800 -0.025 0.000 2.356 74 G HA2 -0.277 3.583 3.960 -0.167 0.000 0.296 74 G HA3 -0.277 3.583 3.960 -0.167 0.000 0.296 74 G C -0.041 174.833 174.900 -0.043 0.000 1.022 74 G CA -0.052 45.011 45.100 -0.060 0.000 0.961 74 G HN 0.082 nan 8.290 nan 0.000 0.510 75 L N 0.240 121.445 121.223 -0.029 0.000 2.452 75 L HA 0.621 4.860 4.340 -0.167 0.000 0.267 75 L C 1.533 178.466 176.870 0.106 0.000 1.188 75 L CA 0.734 55.564 54.840 -0.017 0.000 0.821 75 L CB 0.487 42.444 42.059 -0.170 0.000 1.102 75 L HN 0.296 nan 8.230 nan 0.000 0.470 76 G N 1.927 110.782 108.800 0.090 0.000 2.588 76 G HA2 0.328 4.188 3.960 -0.167 0.000 0.281 76 G HA3 0.328 4.188 3.960 -0.167 0.000 0.281 76 G C 0.921 175.872 174.900 0.085 0.000 1.236 76 G CA -0.575 44.603 45.100 0.131 0.000 0.969 76 G HN 0.514 nan 8.290 nan 0.000 0.504 77 I N -0.073 120.524 120.570 0.045 0.000 2.546 77 I HA -0.015 4.055 4.170 -0.167 0.000 0.255 77 I C 2.610 178.748 176.117 0.035 0.000 1.163 77 I CA 0.672 61.960 61.300 -0.019 0.000 1.457 77 I CB -0.860 37.115 38.000 -0.042 0.000 1.092 77 I HN 0.431 nan 8.210 nan 0.000 0.434 78 I N 0.872 121.491 120.570 0.082 0.000 2.202 78 I HA -0.289 3.781 4.170 -0.167 0.000 0.242 78 I C 2.233 178.416 176.117 0.110 0.000 1.091 78 I CA 1.355 62.735 61.300 0.133 0.000 1.368 78 I CB -0.321 37.773 38.000 0.156 0.000 1.058 78 I HN 0.197 nan 8.210 nan 0.000 0.410 79 D N 0.672 121.115 120.400 0.072 0.000 2.103 79 D HA -0.218 4.322 4.640 -0.167 0.000 0.190 79 D C 2.278 178.559 176.300 -0.033 0.000 0.997 79 D CA 2.066 56.078 54.000 0.021 0.000 0.833 79 D CB -0.512 40.253 40.800 -0.058 0.000 0.961 79 D HN 0.331 nan 8.370 nan 0.000 0.447 80 S N 0.292 115.960 115.700 -0.053 0.000 2.370 80 S HA -0.200 4.170 4.470 -0.167 0.000 0.226 80 S C 2.415 176.979 174.600 -0.061 0.000 1.033 80 S CA 1.554 59.712 58.200 -0.071 0.000 1.011 80 S CB -0.825 62.329 63.200 -0.076 0.000 0.852 80 S HN 0.352 nan 8.310 nan 0.000 0.457 81 C N 0.748 120.014 119.300 -0.056 0.000 2.413 81 C HA 0.024 4.383 4.460 -0.167 0.000 0.276 81 C C 2.630 177.577 174.990 -0.072 0.000 1.248 81 C CA 0.868 59.797 59.018 -0.148 0.000 1.742 81 C CB -1.664 26.019 27.740 -0.094 0.000 2.017 81 C HN 0.588 nan 8.230 nan 0.000 0.481 82 L N 0.466 121.729 121.223 0.067 0.000 2.017 82 L HA -0.094 4.145 4.340 -0.167 0.000 0.208 82 L C 2.215 179.133 176.870 0.081 0.000 1.073 82 L CA 1.781 56.695 54.840 0.125 0.000 0.745 82 L CB -0.744 41.407 42.059 0.153 0.000 0.894 82 L HN 0.332 nan 8.230 nan 0.000 0.432 83 I N -1.705 118.891 120.570 0.042 0.000 2.163 83 I HA -0.301 3.768 4.170 -0.167 0.000 0.240 83 I C 2.230 178.372 176.117 0.041 0.000 1.081 83 I CA 1.467 62.792 61.300 0.041 0.000 1.353 83 I CB -0.635 37.358 38.000 -0.011 0.000 1.054 83 I HN 0.232 nan 8.210 nan 0.000 0.407 84 T N 0.087 114.642 114.554 0.002 0.000 2.624 84 T HA -0.309 3.941 4.350 -0.167 0.000 0.268 84 T C 1.811 176.524 174.700 0.021 0.000 1.041 84 T CA 1.927 64.026 62.100 -0.001 0.000 1.159 84 T CB -0.393 68.440 68.868 -0.059 0.000 0.863 84 T HN 0.417 nan 8.240 nan 0.000 0.434 85 E N 0.290 120.489 120.200 -0.002 0.000 2.097 85 E HA -0.223 4.027 4.350 -0.167 0.000 0.196 85 E C 2.245 178.909 176.600 0.106 0.000 1.000 85 E CA 1.122 57.550 56.400 0.048 0.000 0.804 85 E CB 0.051 29.811 29.700 0.099 0.000 0.740 85 E HN 0.345 nan 8.360 nan 0.000 0.454 86 E N 0.299 120.553 120.200 0.090 0.000 2.047 86 E HA -0.167 4.083 4.350 -0.167 0.000 0.191 86 E C 2.148 178.834 176.600 0.143 0.000 0.987 86 E CA 0.575 57.027 56.400 0.087 0.000 0.799 86 E CB -0.318 29.426 29.700 0.074 0.000 0.752 86 E HN 0.213 nan 8.360 nan 0.000 0.449 87 L N 0.932 122.237 121.223 0.137 0.000 1.976 87 L HA -0.114 4.125 4.340 -0.167 0.000 0.209 87 L C 2.393 179.339 176.870 0.125 0.000 1.071 87 L CA 1.980 56.906 54.840 0.144 0.000 0.746 87 L CB -1.430 40.713 42.059 0.140 0.000 0.890 87 L HN 0.064 nan 8.230 nan 0.000 0.432 88 A N -1.522 121.367 122.820 0.115 0.000 1.958 88 A HA -0.348 3.872 4.320 -0.167 0.000 0.221 88 A C 2.345 179.993 177.584 0.107 0.000 1.178 88 A CA 2.060 54.158 52.037 0.101 0.000 0.642 88 A CB -1.263 17.791 19.000 0.091 0.000 0.816 88 A HN 0.556 nan 8.150 nan 0.000 0.453 89 Y N 0.757 121.069 120.300 0.019 0.000 2.193 89 Y HA -0.166 4.283 4.550 -0.168 0.000 0.285 89 Y C 2.338 178.240 175.900 0.002 0.000 1.166 89 Y CA 1.612 59.721 58.100 0.014 0.000 1.181 89 Y CB -0.620 37.855 38.460 0.025 0.000 0.976 89 Y HN 0.227 nan 8.280 nan 0.000 0.520 90 G N -1.421 107.465 108.800 0.144 0.000 2.425 90 G HA2 -0.102 3.758 3.960 -0.167 0.000 0.213 90 G HA3 -0.102 3.758 3.960 -0.167 0.000 0.213 90 G C -0.319 174.557 174.900 -0.041 0.000 1.201 90 G CA 0.828 45.950 45.100 0.037 0.000 0.799 90 G HN 0.440 nan 8.290 nan 0.000 0.534 91 C N -0.103 119.184 119.300 -0.023 0.000 3.094 91 C HA 0.494 4.853 4.460 -0.167 0.000 0.414 91 C C 1.277 176.260 174.990 -0.011 0.000 0.993 91 C CA 0.124 59.122 59.018 -0.034 0.000 1.217 91 C CB 0.692 28.403 27.740 -0.049 0.000 1.603 91 C HN 0.514 nan 8.230 nan 0.000 0.564 92 T N 1.457 116.011 114.554 0.001 0.000 3.081 92 T HA 0.157 4.407 4.350 -0.167 0.000 0.255 92 T C 1.631 176.309 174.700 -0.036 0.000 1.113 92 T CA 1.326 63.444 62.100 0.030 0.000 1.082 92 T CB 0.079 69.026 68.868 0.132 0.000 0.939 92 T HN 1.123 nan 8.240 nan 0.000 0.506 93 G N 1.766 110.533 108.800 -0.056 0.000 2.434 93 G HA2 -0.118 3.742 3.960 -0.167 0.000 0.214 93 G HA3 -0.118 3.742 3.960 -0.167 0.000 0.214 93 G C 1.519 176.355 174.900 -0.106 0.000 1.202 93 G CA 0.930 45.981 45.100 -0.083 0.000 0.788 93 G HN 0.430 nan 8.290 nan 0.000 0.539 94 V N 0.637 120.480 119.914 -0.118 0.000 2.261 94 V HA -0.225 3.794 4.120 -0.167 0.000 0.246 94 V C 2.844 178.888 176.094 -0.084 0.000 1.047 94 V CA 2.155 64.363 62.300 -0.153 0.000 1.015 94 V CB -0.527 31.203 31.823 -0.154 0.000 0.642 94 V HN 0.370 nan 8.190 nan 0.000 0.446 95 Q N -0.050 119.733 119.800 -0.028 0.000 2.096 95 Q HA -0.244 3.996 4.340 -0.167 0.000 0.204 95 Q C 2.279 178.283 176.000 0.006 0.000 0.982 95 Q CA 2.543 58.355 55.803 0.016 0.000 0.850 95 Q CB -0.558 28.210 28.738 0.051 0.000 0.901 95 Q HN 0.619 nan 8.270 nan 0.000 0.422 96 T N 0.792 115.332 114.554 -0.023 0.000 2.881 96 T HA -0.089 4.161 4.350 -0.167 0.000 0.270 96 T C 1.641 176.332 174.700 -0.016 0.000 1.068 96 T CA 1.175 63.249 62.100 -0.042 0.000 1.131 96 T CB -0.225 68.550 68.868 -0.155 0.000 0.871 96 T HN 0.464 nan 8.240 nan 0.000 0.479 97 A N 0.973 123.776 122.820 -0.027 0.000 1.873 97 A HA 0.022 4.242 4.320 -0.167 0.000 0.215 97 A C 2.217 179.812 177.584 0.020 0.000 1.186 97 A CA 1.081 53.119 52.037 0.002 0.000 0.616 97 A CB -0.629 18.306 19.000 -0.108 0.000 0.823 97 A HN 0.519 nan 8.150 nan 0.000 0.442 98 I N -0.469 120.104 120.570 0.005 0.000 2.179 98 I HA -0.266 3.803 4.170 -0.167 0.000 0.242 98 I C 2.593 178.730 176.117 0.032 0.000 1.088 98 I CA 1.814 63.130 61.300 0.027 0.000 1.357 98 I CB -0.306 37.716 38.000 0.036 0.000 1.051 98 I HN 0.563 nan 8.210 nan 0.000 0.409 99 E N 1.492 121.711 120.200 0.032 0.000 2.085 99 E HA -0.273 3.976 4.350 -0.167 0.000 0.194 99 E C 2.212 178.834 176.600 0.037 0.000 0.994 99 E CA 1.397 57.819 56.400 0.036 0.000 0.801 99 E CB -0.065 29.670 29.700 0.058 0.000 0.743 99 E HN 0.491 nan 8.360 nan 0.000 0.453 100 A N 0.813 123.663 122.820 0.049 0.000 2.076 100 A HA -0.207 4.013 4.320 -0.167 0.000 0.220 100 A C 1.836 179.441 177.584 0.035 0.000 1.160 100 A CA 1.597 53.672 52.037 0.064 0.000 0.653 100 A CB -0.585 18.468 19.000 0.087 0.000 0.801 100 A HN 0.271 nan 8.150 nan 0.000 0.455 101 N N -0.509 118.202 118.700 0.017 0.000 2.142 101 N HA -0.079 4.561 4.740 -0.167 0.000 0.186 101 N C 1.693 177.211 175.510 0.012 0.000 1.023 101 N CA 1.908 54.951 53.050 -0.012 0.000 0.852 101 N CB -0.468 38.027 38.487 0.013 0.000 0.998 101 N HN 0.428 nan 8.380 nan 0.000 0.424 102 T N 0.755 115.322 114.554 0.022 0.000 2.821 102 T HA -0.033 4.216 4.350 -0.167 0.000 0.267 102 T C 1.709 176.399 174.700 -0.016 0.000 1.046 102 T CA 0.457 62.568 62.100 0.018 0.000 1.139 102 T CB -0.167 68.697 68.868 -0.006 0.000 0.871 102 T HN 0.025 nan 8.240 nan 0.000 0.454 103 L N 1.142 122.341 121.223 -0.040 0.000 2.042 103 L HA 0.060 4.299 4.340 -0.167 0.000 0.210 103 L C 2.679 179.528 176.870 -0.034 0.000 1.076 103 L CA 1.687 56.446 54.840 -0.134 0.000 0.749 103 L CB -1.156 40.817 42.059 -0.143 0.000 0.893 103 L HN 0.369 nan 8.230 nan 0.000 0.432 104 G N -2.510 106.351 108.800 0.102 0.000 2.551 104 G HA2 -0.124 3.736 3.960 -0.167 0.000 0.216 104 G HA3 -0.124 3.736 3.960 -0.167 0.000 0.216 104 G C 1.497 176.579 174.900 0.303 0.000 1.137 104 G CA 0.113 45.357 45.100 0.239 0.000 0.798 104 G HN 0.395 nan 8.290 nan 0.000 0.536 105 Q N -0.124 119.805 119.800 0.216 0.000 2.033 105 Q HA 0.025 4.265 4.340 -0.167 0.000 0.196 105 Q C 2.797 178.868 176.000 0.117 0.000 0.970 105 Q CA 0.905 56.874 55.803 0.275 0.000 0.828 105 Q CB -0.184 28.689 28.738 0.224 0.000 0.895 105 Q HN 0.274 nan 8.270 nan 0.000 0.440 106 V N 1.957 121.896 119.914 0.041 0.000 2.277 106 V HA -0.274 3.746 4.120 -0.167 0.000 0.253 106 V C -0.867 175.167 176.094 -0.099 0.000 1.067 106 V CA 2.391 64.684 62.300 -0.011 0.000 1.047 106 V CB -1.670 30.106 31.823 -0.079 0.000 0.649 106 V HN 0.293 nan 8.190 nan 0.000 0.447 107 P HA -0.186 nan 4.420 nan 0.000 0.216 107 P C 2.004 179.182 177.300 -0.204 0.000 1.153 107 P CA 1.558 64.421 63.100 -0.395 0.000 0.858 107 P CB -0.072 31.009 31.700 -1.032 0.000 0.789 108 L N -1.397 119.758 121.223 -0.112 0.000 2.141 108 L HA -0.106 4.133 4.340 -0.167 0.000 0.209 108 L C 2.276 179.100 176.870 -0.078 0.000 1.094 108 L CA 1.212 56.001 54.840 -0.086 0.000 0.763 108 L CB -0.425 41.576 42.059 -0.097 0.000 0.908 108 L HN -0.087 nan 8.230 nan 0.000 0.437 109 I N 0.114 120.658 120.570 -0.044 0.000 2.315 109 I HA -0.277 3.793 4.170 -0.167 0.000 0.248 109 I C 2.145 178.260 176.117 -0.004 0.000 1.117 109 I CA 1.403 62.696 61.300 -0.011 0.000 1.404 109 I CB 0.027 38.057 38.000 0.050 0.000 1.071 109 I HN 0.328 nan 8.210 nan 0.000 0.419 110 I N -3.150 117.404 120.570 -0.027 0.000 3.956 110 I HA 0.340 4.409 4.170 -0.167 0.000 0.333 110 I C 1.402 177.498 176.117 -0.036 0.000 1.302 110 I CA 0.545 61.829 61.300 -0.026 0.000 1.122 110 I CB 0.235 38.211 38.000 -0.041 0.000 1.013 110 I HN 0.034 nan 8.210 nan 0.000 0.405 111 G N 0.810 109.582 108.800 -0.047 0.000 3.581 111 G HA2 0.446 4.306 3.960 -0.167 0.000 0.248 111 G HA3 0.446 4.306 3.960 -0.167 0.000 0.248 111 G C 0.447 175.329 174.900 -0.029 0.000 1.037 111 G CA 0.307 45.385 45.100 -0.037 0.000 0.902 111 G HN 0.470 nan 8.290 nan 0.000 0.512 112 G N 0.465 109.245 108.800 -0.034 0.000 2.511 112 G HA2 0.489 4.349 3.960 -0.167 0.000 0.316 112 G HA3 0.489 4.349 3.960 -0.167 0.000 0.316 112 G C -0.275 174.625 174.900 -0.001 0.000 1.210 112 G CA -0.575 44.503 45.100 -0.036 0.000 0.969 112 G HN 0.383 nan 8.290 nan 0.000 0.492 113 N N -2.094 116.613 118.700 0.012 0.000 2.518 113 N HA 0.201 4.840 4.740 -0.167 0.000 0.284 113 N C 0.758 176.329 175.510 0.103 0.000 1.230 113 N CA -0.981 52.113 53.050 0.073 0.000 0.941 113 N CB 0.751 39.284 38.487 0.076 0.000 1.219 113 N HN 0.422 nan 8.380 nan 0.000 0.560 114 Y N -0.086 120.255 120.300 0.068 0.000 2.081 114 Y HA -0.266 4.184 4.550 -0.167 0.000 0.280 114 Y C 2.043 177.997 175.900 0.090 0.000 1.163 114 Y CA 2.211 60.395 58.100 0.140 0.000 1.135 114 Y CB -0.338 38.206 38.460 0.139 0.000 0.970 114 Y HN 0.623 nan 8.280 nan 0.000 0.498 115 Q N 0.086 119.954 119.800 0.113 0.000 2.045 115 Q HA -0.270 3.970 4.340 -0.167 0.000 0.206 115 Q C 2.365 178.305 176.000 -0.099 0.000 0.991 115 Q CA 2.410 58.216 55.803 0.006 0.000 0.851 115 Q CB -0.441 28.334 28.738 0.061 0.000 0.911 115 Q HN 0.585 nan 8.270 nan 0.000 0.418 116 Q N -0.016 119.750 119.800 -0.058 0.000 2.030 116 Q HA -0.234 4.006 4.340 -0.167 0.000 0.204 116 Q C 2.262 178.161 176.000 -0.168 0.000 0.986 116 Q CA 1.716 57.499 55.803 -0.034 0.000 0.843 116 Q CB -0.064 28.665 28.738 -0.016 0.000 0.904 116 Q HN 0.438 nan 8.270 nan 0.000 0.420 117 Q N 0.299 119.900 119.800 -0.332 0.000 2.002 117 Q HA -0.201 4.038 4.340 -0.167 0.000 0.204 117 Q C 2.131 177.607 176.000 -0.874 0.000 0.988 117 Q CA 1.329 56.719 55.803 -0.689 0.000 0.843 117 Q CB -0.205 27.959 28.738 -0.957 0.000 0.908 117 Q HN 0.162 nan 8.270 nan 0.000 0.420 118 K N 1.351 121.299 120.400 -0.753 0.000 2.113 118 K HA -0.251 3.968 4.320 -0.167 0.000 0.208 118 K C 1.934 178.370 176.600 -0.273 0.000 1.047 118 K CA 1.594 57.674 56.287 -0.345 0.000 0.928 118 K CB -0.050 32.255 32.500 -0.325 0.000 0.716 118 K HN 0.036 nan 8.250 nan 0.000 0.446 119 K N -0.647 119.547 120.400 -0.342 0.000 1.980 119 K HA -0.140 4.079 4.320 -0.167 0.000 0.208 119 K C 2.090 178.359 176.600 -0.551 0.000 1.043 119 K CA 1.531 57.545 56.287 -0.454 0.000 0.938 119 K CB -0.202 31.931 32.500 -0.613 0.000 0.724 119 K HN 0.104 nan 8.250 nan 0.000 0.438 120 Y N 0.011 120.087 120.300 -0.373 0.000 2.420 120 Y HA -0.023 4.426 4.550 -0.167 0.000 0.292 120 Y C 1.845 177.581 175.900 -0.273 0.000 1.119 120 Y CA 0.274 58.055 58.100 -0.532 0.000 1.229 120 Y CB 0.124 37.941 38.460 -1.072 0.000 1.026 120 Y HN 0.068 nan 8.280 nan 0.000 0.554 121 L N -0.802 120.332 121.223 -0.148 0.000 2.162 121 L HA 0.101 4.340 4.340 -0.167 0.000 0.205 121 L C 2.506 179.403 176.870 0.046 0.000 1.086 121 L CA 1.517 56.339 54.840 -0.031 0.000 0.778 121 L CB -1.329 40.570 42.059 -0.266 0.000 0.928 121 L HN 0.216 nan 8.230 nan 0.000 0.446 122 G N 0.438 109.222 108.800 -0.027 0.000 2.476 122 G HA2 -0.322 3.538 3.960 -0.167 0.000 0.218 122 G HA3 -0.322 3.538 3.960 -0.167 0.000 0.218 122 G C 1.645 176.607 174.900 0.102 0.000 1.164 122 G CA 1.031 46.174 45.100 0.072 0.000 0.768 122 G HN 0.508 nan 8.290 nan 0.000 0.560 123 R N -0.443 120.101 120.500 0.073 0.000 2.120 123 R HA 0.021 4.260 4.340 -0.167 0.000 0.234 123 R C 2.264 178.665 176.300 0.169 0.000 1.123 123 R CA 1.579 57.740 56.100 0.102 0.000 0.975 123 R CB -0.466 29.884 30.300 0.084 0.000 0.866 123 R HN 0.249 nan 8.270 nan 0.000 0.446 124 M N 0.801 120.540 119.600 0.232 0.000 2.296 124 M HA -0.030 4.349 4.480 -0.167 0.000 0.265 124 M C 1.641 178.159 176.300 0.363 0.000 1.064 124 M CA 1.422 56.882 55.300 0.267 0.000 1.109 124 M CB -0.876 31.905 32.600 0.302 0.000 1.396 124 M HN 0.135 nan 8.290 nan 0.000 0.430 125 T N 0.394 115.140 114.554 0.320 0.000 3.088 125 T HA -0.002 4.247 4.350 -0.167 0.000 0.259 125 T C 1.737 176.684 174.700 0.412 0.000 1.122 125 T CA 0.767 63.068 62.100 0.333 0.000 1.095 125 T CB 0.271 69.261 68.868 0.203 0.000 0.930 125 T HN 0.412 nan 8.240 nan 0.000 0.508 126 E N 0.549 120.961 120.200 0.354 0.000 2.132 126 E HA 0.097 4.347 4.350 -0.167 0.000 0.193 126 E C 0.312 177.072 176.600 0.267 0.000 0.951 126 E CA 0.532 57.114 56.400 0.303 0.000 0.843 126 E CB 0.510 30.300 29.700 0.151 0.000 0.807 126 E HN 0.578 nan 8.360 nan 0.000 0.467 127 E N 1.137 121.344 120.200 0.013 0.000 2.299 127 E HA 0.239 4.488 4.350 -0.167 0.000 0.265 127 E C -2.541 173.589 176.600 -0.784 0.000 0.911 127 E CA -2.326 53.832 56.400 -0.404 0.000 0.789 127 E CB 1.512 31.076 29.700 -0.227 0.000 1.246 127 E HN -0.135 nan 8.360 nan 0.000 0.427 128 P HA 0.064 nan 4.420 nan 0.000 0.238 128 P C -0.632 176.413 177.300 -0.425 0.000 1.714 128 P CA -0.071 62.370 63.100 -1.097 0.000 0.908 128 P CB -0.296 30.860 31.700 -0.908 0.000 1.893 129 L N 0.689 121.745 121.223 -0.279 0.000 2.472 129 L HA 0.306 4.546 4.340 -0.167 0.000 0.260 129 L C 0.887 177.699 176.870 -0.096 0.000 1.209 129 L CA 0.537 55.298 54.840 -0.130 0.000 0.817 129 L CB -0.030 41.997 42.059 -0.054 0.000 1.106 129 L HN 0.101 nan 8.230 nan 0.000 0.479 130 M N 1.465 120.995 119.600 -0.117 0.000 2.644 130 M HA 0.533 4.913 4.480 -0.167 0.000 0.304 130 M C -0.343 175.756 176.300 -0.335 0.000 1.215 130 M CA -0.549 54.668 55.300 -0.139 0.000 0.871 130 M CB 1.429 34.006 32.600 -0.038 0.000 1.740 130 M HN 0.774 nan 8.290 nan 0.000 0.464 131 C N -0.745 118.308 119.300 -0.412 0.000 3.259 131 C HA 1.095 5.454 4.460 -0.167 0.000 0.328 131 C C -0.484 174.326 174.990 -0.299 0.000 1.425 131 C CA -0.505 58.081 59.018 -0.720 0.000 1.465 131 C CB 1.503 28.275 27.740 -1.613 0.000 1.890 131 C HN 1.183 nan 8.230 nan 0.000 0.450 132 A N -0.448 122.282 122.820 -0.151 0.000 2.568 132 A HA 0.830 5.049 4.320 -0.167 0.000 0.291 132 A C -2.069 175.723 177.584 0.347 0.000 1.159 132 A CA -0.420 51.720 52.037 0.172 0.000 0.679 132 A CB 1.086 20.277 19.000 0.318 0.000 1.285 132 A HN 1.887 nan 8.150 nan 0.000 0.428 133 Y N 0.378 120.817 120.300 0.232 0.000 2.402 133 Y HA 0.505 4.955 4.550 -0.167 0.000 0.325 133 Y C -1.033 174.999 175.900 0.221 0.000 1.009 133 Y CA -0.896 57.382 58.100 0.296 0.000 1.278 133 Y CB 1.269 39.877 38.460 0.247 0.000 1.105 133 Y HN 0.693 nan 8.280 nan 0.000 0.476 134 C N 6.720 125.939 119.300 -0.135 0.000 2.206 134 C HA 0.493 4.853 4.460 -0.167 0.000 0.324 134 C C 1.007 175.773 174.990 -0.373 0.000 1.120 134 C CA -0.455 58.429 59.018 -0.222 0.000 1.546 134 C CB -0.862 26.752 27.740 -0.211 0.000 2.023 134 C HN 0.882 nan 8.230 nan 0.000 0.448 135 V N 1.651 121.366 119.914 -0.332 0.000 2.948 135 V HA 0.052 4.071 4.120 -0.167 0.000 0.234 135 V C 1.255 177.293 176.094 -0.094 0.000 1.205 135 V CA 0.787 62.934 62.300 -0.255 0.000 1.234 135 V CB -0.532 31.138 31.823 -0.255 0.000 1.020 135 V HN 0.722 nan 8.190 nan 0.000 0.491 136 T N 2.650 117.199 114.554 -0.008 0.000 2.934 136 T HA 0.206 4.455 4.350 -0.167 0.000 0.306 136 T C -0.189 174.519 174.700 0.013 0.000 1.042 136 T CA 0.690 62.825 62.100 0.059 0.000 1.145 136 T CB 0.264 69.236 68.868 0.174 0.000 0.982 136 T HN 0.439 nan 8.240 nan 0.000 0.544 137 E N 3.035 123.246 120.200 0.019 0.000 2.359 137 E HA 0.266 4.516 4.350 -0.167 0.000 0.266 137 E C -1.841 174.752 176.600 -0.012 0.000 0.920 137 E CA -2.385 54.004 56.400 -0.017 0.000 0.788 137 E CB 1.530 31.226 29.700 -0.006 0.000 1.279 137 E HN 0.204 nan 8.360 nan 0.000 0.438 138 P HA -0.138 nan 4.420 nan 0.000 0.216 138 P C 1.002 178.314 177.300 0.020 0.000 1.150 138 P CA 1.262 64.334 63.100 -0.046 0.000 0.837 138 P CB 0.145 31.800 31.700 -0.075 0.000 0.786 139 G N -1.949 106.864 108.800 0.022 0.000 2.939 139 G HA2 0.384 4.244 3.960 -0.167 0.000 0.210 139 G HA3 0.384 4.244 3.960 -0.167 0.000 0.210 139 G C 0.196 175.128 174.900 0.054 0.000 1.160 139 G CA 0.584 45.707 45.100 0.038 0.000 0.770 139 G HN 0.498 nan 8.290 nan 0.000 0.543 140 A N -1.250 121.606 122.820 0.061 0.000 2.491 140 A HA 0.676 4.896 4.320 -0.167 0.000 0.293 140 A C 0.358 177.992 177.584 0.083 0.000 1.047 140 A CA 0.342 52.421 52.037 0.070 0.000 0.735 140 A CB 0.988 20.026 19.000 0.064 0.000 1.281 140 A HN 0.505 nan 8.150 nan 0.000 0.398 141 G N 0.076 108.934 108.800 0.096 0.000 2.561 141 G HA2 0.275 4.135 3.960 -0.167 0.000 0.197 141 G HA3 0.275 4.135 3.960 -0.167 0.000 0.197 141 G C 1.353 176.303 174.900 0.084 0.000 1.250 141 G CA 1.195 46.362 45.100 0.113 0.000 0.703 141 G HN 0.710 nan 8.290 nan 0.000 0.625 142 S N 0.662 116.402 115.700 0.067 0.000 2.368 142 S HA -0.059 4.311 4.470 -0.167 0.000 0.225 142 S C 0.930 175.567 174.600 0.062 0.000 1.030 142 S CA 1.147 59.375 58.200 0.046 0.000 0.999 142 S CB -0.127 63.095 63.200 0.037 0.000 0.844 142 S HN 0.387 nan 8.310 nan 0.000 0.459 143 D N 1.472 121.915 120.400 0.072 0.000 2.522 143 D HA 0.249 4.788 4.640 -0.167 0.000 0.218 143 D C 0.932 177.285 176.300 0.089 0.000 1.149 143 D CA -0.175 53.877 54.000 0.086 0.000 0.981 143 D CB 0.303 41.149 40.800 0.077 0.000 1.041 143 D HN -0.079 nan 8.370 nan 0.000 0.518 144 V N 2.941 122.917 119.914 0.104 0.000 2.324 144 V HA -0.275 3.745 4.120 -0.167 0.000 0.250 144 V C 2.435 178.523 176.094 -0.011 0.000 1.060 144 V CA 2.114 64.450 62.300 0.060 0.000 1.042 144 V CB -0.705 31.174 31.823 0.094 0.000 0.650 144 V HN 0.626 nan 8.190 nan 0.000 0.450 145 A N 0.187 123.069 122.820 0.102 0.000 2.225 145 A HA 0.050 4.269 4.320 -0.167 0.000 0.215 145 A C 2.104 179.839 177.584 0.252 0.000 1.164 145 A CA 1.364 53.486 52.037 0.141 0.000 0.710 145 A CB -0.681 18.393 19.000 0.123 0.000 0.780 145 A HN 0.580 nan 8.150 nan 0.000 0.473 146 G N -0.078 108.811 108.800 0.149 0.000 3.088 146 G HA2 0.343 4.203 3.960 -0.167 0.000 0.217 146 G HA3 0.343 4.203 3.960 -0.167 0.000 0.217 146 G C 0.687 175.666 174.900 0.131 0.000 1.159 146 G CA 0.225 45.406 45.100 0.135 0.000 0.760 146 G HN 0.692 nan 8.290 nan 0.000 0.550 147 I N -1.703 118.950 120.570 0.139 0.000 2.836 147 I HA 0.374 4.444 4.170 -0.167 0.000 0.285 147 I C 0.745 176.963 176.117 0.169 0.000 1.174 147 I CA -0.323 61.048 61.300 0.117 0.000 1.405 147 I CB 1.087 39.119 38.000 0.055 0.000 1.385 147 I HN 0.086 nan 8.210 nan 0.000 0.594 148 K N 1.810 122.268 120.400 0.097 0.000 2.483 148 K HA 0.254 4.474 4.320 -0.167 0.000 0.206 148 K C -0.074 176.552 176.600 0.042 0.000 1.086 148 K CA -0.372 55.959 56.287 0.075 0.000 1.052 148 K CB 0.189 32.718 32.500 0.047 0.000 0.904 148 K HN 0.610 nan 8.250 nan 0.000 0.557 149 T N 3.717 118.287 114.554 0.027 0.000 2.792 149 T HA 0.024 4.274 4.350 -0.167 0.000 0.286 149 T C -0.238 174.453 174.700 -0.016 0.000 0.970 149 T CA 0.303 62.386 62.100 -0.028 0.000 1.187 149 T CB 0.228 69.031 68.868 -0.107 0.000 0.915 149 T HN 0.135 nan 8.240 nan 0.000 0.529 150 K N 2.242 122.626 120.400 -0.026 0.000 2.174 150 K HA 0.618 4.838 4.320 -0.167 0.000 0.275 150 K C -0.352 176.221 176.600 -0.044 0.000 1.015 150 K CA -0.707 55.570 56.287 -0.016 0.000 0.933 150 K CB 1.497 33.992 32.500 -0.008 0.000 1.025 150 K HN 0.532 nan 8.250 nan 0.000 0.463 151 A N 3.430 126.251 122.820 0.002 0.000 2.363 151 A HA 0.283 4.503 4.320 -0.167 0.000 0.296 151 A C -0.892 176.785 177.584 0.155 0.000 1.237 151 A CA -0.760 51.293 52.037 0.027 0.000 0.773 151 A CB 0.405 19.455 19.000 0.083 0.000 1.153 151 A HN 0.762 nan 8.150 nan 0.000 0.473 152 E N 1.951 122.231 120.200 0.133 0.000 2.145 152 E HA 0.246 4.495 4.350 -0.167 0.000 0.270 152 E C -0.581 176.074 176.600 0.091 0.000 0.906 152 E CA -0.644 55.824 56.400 0.113 0.000 0.761 152 E CB 2.009 31.729 29.700 0.033 0.000 1.116 152 E HN 0.598 nan 8.360 nan 0.000 0.408 153 K N 3.039 123.451 120.400 0.021 0.000 2.368 153 K HA 0.067 4.286 4.320 -0.167 0.000 0.282 153 K C -0.407 176.077 176.600 -0.193 0.000 1.035 153 K CA 0.148 56.248 56.287 -0.312 0.000 0.973 153 K CB 0.513 32.833 32.500 -0.301 0.000 0.957 153 K HN 0.307 nan 8.250 nan 0.000 0.474 154 K N 3.999 124.260 120.400 -0.231 0.000 2.803 154 K HA 0.163 4.383 4.320 -0.167 0.000 0.229 154 K C -0.140 176.380 176.600 -0.132 0.000 1.084 154 K CA 0.265 56.473 56.287 -0.131 0.000 1.063 154 K CB 0.517 32.969 32.500 -0.080 0.000 1.254 154 K HN 0.963 nan 8.250 nan 0.000 0.551 155 G N 3.179 111.904 108.800 -0.126 0.000 2.536 155 G HA2 -0.283 3.577 3.960 -0.167 0.000 0.277 155 G HA3 -0.283 3.577 3.960 -0.167 0.000 0.277 155 G C 0.125 174.952 174.900 -0.122 0.000 1.155 155 G CA 0.289 45.331 45.100 -0.095 0.000 0.960 155 G HN 0.624 nan 8.290 nan 0.000 0.544 156 D N 2.634 122.984 120.400 -0.082 0.000 2.388 156 D HA 0.269 4.809 4.640 -0.167 0.000 0.221 156 D C 0.518 176.794 176.300 -0.041 0.000 1.133 156 D CA 0.498 54.465 54.000 -0.055 0.000 0.831 156 D CB 0.345 41.138 40.800 -0.011 0.000 0.962 156 D HN 0.541 nan 8.370 nan 0.000 0.502 157 E N -0.460 119.679 120.200 -0.102 0.000 2.392 157 E HA 0.399 4.649 4.350 -0.167 0.000 0.269 157 E C -1.258 175.235 176.600 -0.179 0.000 0.924 157 E CA -0.776 55.598 56.400 -0.045 0.000 0.784 157 E CB 2.021 31.714 29.700 -0.012 0.000 1.292 157 E HN -0.060 nan 8.360 nan 0.000 0.447 158 Y N 0.761 121.062 120.300 0.002 0.000 2.361 158 Y HA 0.324 4.774 4.550 -0.167 0.000 0.337 158 Y C -0.441 175.379 175.900 -0.134 0.000 0.965 158 Y CA -1.041 57.031 58.100 -0.048 0.000 1.091 158 Y CB 1.180 39.620 38.460 -0.033 0.000 1.182 158 Y HN 0.270 nan 8.280 nan 0.000 0.450 159 I N 5.488 126.073 120.570 0.026 0.000 2.304 159 I HA 0.223 4.292 4.170 -0.167 0.000 0.291 159 I C -0.397 175.677 176.117 -0.071 0.000 1.018 159 I CA -0.801 60.484 61.300 -0.026 0.000 1.260 159 I CB 0.527 38.519 38.000 -0.014 0.000 1.390 159 I HN 0.441 nan 8.210 nan 0.000 0.475 160 I N 6.362 126.858 120.570 -0.123 0.000 2.321 160 I HA 0.304 4.373 4.170 -0.167 0.000 0.291 160 I C -0.126 175.957 176.117 -0.058 0.000 0.998 160 I CA -0.414 60.778 61.300 -0.181 0.000 1.227 160 I CB 0.609 38.389 38.000 -0.367 0.000 1.368 160 I HN 0.517 nan 8.210 nan 0.000 0.466 161 N N 4.026 122.696 118.700 -0.049 0.000 2.504 161 N HA 0.761 5.400 4.740 -0.167 0.000 0.280 161 N C -0.215 175.297 175.510 0.003 0.000 1.052 161 N CA -0.379 52.677 53.050 0.010 0.000 0.887 161 N CB 2.412 40.901 38.487 0.005 0.000 1.323 161 N HN 0.904 nan 8.380 nan 0.000 0.509 162 G N 0.687 109.521 108.800 0.057 0.000 2.342 162 G HA2 0.394 4.253 3.960 -0.167 0.000 0.297 162 G HA3 0.394 4.253 3.960 -0.167 0.000 0.297 162 G C -2.189 172.785 174.900 0.122 0.000 1.313 162 G CA -0.676 44.450 45.100 0.043 0.000 0.830 162 G HN 0.481 nan 8.290 nan 0.000 0.506 163 Q N -0.076 119.765 119.800 0.068 0.000 2.305 163 Q HA 0.696 4.936 4.340 -0.167 0.000 0.271 163 Q C -1.209 174.801 176.000 0.017 0.000 1.046 163 Q CA -0.884 54.950 55.803 0.052 0.000 0.798 163 Q CB 2.009 30.738 28.738 -0.016 0.000 1.286 163 Q HN 0.296 nan 8.270 nan 0.000 0.435 164 K N 2.864 123.275 120.400 0.019 0.000 2.208 164 K HA 0.633 4.852 4.320 -0.167 0.000 0.247 164 K C -1.040 175.481 176.600 -0.131 0.000 0.953 164 K CA -0.810 55.454 56.287 -0.039 0.000 0.837 164 K CB 1.783 34.280 32.500 -0.005 0.000 1.131 164 K HN 0.829 nan 8.250 nan 0.000 0.431 165 M N 0.257 119.762 119.600 -0.159 0.000 2.501 165 M HA 0.311 4.691 4.480 -0.167 0.000 0.293 165 M C -1.496 174.695 176.300 -0.182 0.000 1.192 165 M CA -0.043 55.041 55.300 -0.361 0.000 0.886 165 M CB 1.228 33.480 32.600 -0.580 0.000 1.710 165 M HN 0.640 nan 8.290 nan 0.000 0.457 166 W N 4.085 125.386 121.300 0.002 0.000 5.158 166 W HA -0.162 4.399 4.660 -0.166 0.000 0.393 166 W C -0.772 175.764 176.519 0.030 0.000 1.508 166 W CA -0.462 56.891 57.345 0.013 0.000 0.901 166 W CB -1.682 27.793 29.460 0.025 0.000 2.676 166 W HN 0.374 nan 8.180 nan 0.000 1.392 167 I N 1.203 121.866 120.570 0.156 0.000 2.301 167 I HA 0.112 4.182 4.170 -0.167 0.000 0.292 167 I C 1.184 177.382 176.117 0.135 0.000 1.046 167 I CA -0.186 61.190 61.300 0.126 0.000 1.282 167 I CB 0.070 38.080 38.000 0.015 0.000 1.409 167 I HN -0.122 nan 8.210 nan 0.000 0.484 168 T N 6.750 121.401 114.554 0.162 0.000 2.853 168 T HA 0.087 4.336 4.350 -0.167 0.000 0.298 168 T C 1.003 175.783 174.700 0.133 0.000 0.978 168 T CA 0.216 62.397 62.100 0.135 0.000 1.152 168 T CB -0.174 68.767 68.868 0.122 0.000 0.914 168 T HN 0.700 nan 8.240 nan 0.000 0.539 169 N N 0.723 119.488 118.700 0.109 0.000 2.878 169 N HA -0.215 4.425 4.740 -0.167 0.000 0.247 169 N C 1.573 177.118 175.510 0.059 0.000 1.021 169 N CA 0.278 53.365 53.050 0.062 0.000 0.873 169 N CB -1.150 37.385 38.487 0.079 0.000 1.128 169 N HN 0.802 nan 8.380 nan 0.000 0.571 170 G N 0.364 109.221 108.800 0.095 0.000 2.503 170 G HA2 -0.201 3.658 3.960 -0.167 0.000 0.221 170 G HA3 -0.201 3.658 3.960 -0.167 0.000 0.221 170 G C 1.270 176.241 174.900 0.117 0.000 1.131 170 G CA 1.467 46.647 45.100 0.134 0.000 0.756 170 G HN 0.490 nan 8.290 nan 0.000 0.572 171 G N -1.131 107.663 108.800 -0.011 0.000 3.126 171 G HA2 0.303 4.163 3.960 -0.167 0.000 0.224 171 G HA3 0.303 4.163 3.960 -0.167 0.000 0.224 171 G C 1.316 176.135 174.900 -0.135 0.000 1.142 171 G CA 0.163 45.227 45.100 -0.060 0.000 0.759 171 G HN 0.379 nan 8.290 nan 0.000 0.550 172 K N 0.179 120.463 120.400 -0.193 0.000 2.402 172 K HA 0.468 4.687 4.320 -0.167 0.000 0.204 172 K C 0.873 177.366 176.600 -0.179 0.000 1.056 172 K CA -0.034 56.093 56.287 -0.266 0.000 1.069 172 K CB 1.165 33.319 32.500 -0.577 0.000 0.888 172 K HN 0.197 nan 8.250 nan 0.000 0.546 173 A N 0.682 123.408 122.820 -0.156 0.000 2.388 173 A HA 0.175 4.395 4.320 -0.167 0.000 0.257 173 A C 0.736 178.130 177.584 -0.315 0.000 1.095 173 A CA -0.181 51.701 52.037 -0.258 0.000 0.791 173 A CB 0.301 19.131 19.000 -0.283 0.000 1.029 173 A HN 0.346 nan 8.150 nan 0.000 0.489 174 N N 0.935 119.445 118.700 -0.316 0.000 2.368 174 N HA 0.070 4.710 4.740 -0.167 0.000 0.176 174 N C 0.103 175.573 175.510 -0.067 0.000 1.021 174 N CA 0.942 53.906 53.050 -0.143 0.000 0.888 174 N CB 0.102 38.584 38.487 -0.009 0.000 0.995 174 N HN 0.778 nan 8.380 nan 0.000 0.437 175 W N -1.016 120.132 121.300 -0.253 0.000 3.213 175 W HA 0.385 4.945 4.660 -0.167 0.000 0.318 175 W C -2.077 174.266 176.519 -0.294 0.000 1.248 175 W CA -0.921 56.260 57.345 -0.273 0.000 1.187 175 W CB 0.037 29.444 29.460 -0.089 0.000 1.403 175 W HN -0.290 nan 8.180 nan 0.000 0.556 176 Y N 2.005 122.528 120.300 0.373 0.000 2.393 176 Y HA 0.428 4.878 4.550 -0.167 0.000 0.341 176 Y C -0.250 175.891 175.900 0.401 0.000 0.988 176 Y CA -1.669 56.598 58.100 0.278 0.000 1.078 176 Y CB 1.546 40.121 38.460 0.193 0.000 1.203 176 Y HN 0.292 nan 8.280 nan 0.000 0.453 177 F N 5.370 125.580 119.950 0.434 0.000 2.467 177 F HA 0.469 4.895 4.527 -0.167 0.000 0.362 177 F C -0.994 174.873 175.800 0.112 0.000 1.090 177 F CA -0.628 57.535 58.000 0.272 0.000 1.202 177 F CB 0.377 39.551 39.000 0.291 0.000 1.113 177 F HN 0.354 nan 8.300 nan 0.000 0.541 178 L N 8.859 129.662 121.223 -0.700 0.000 2.376 178 L HA 0.506 4.746 4.340 -0.167 0.000 0.275 178 L C -1.890 174.508 176.870 -0.786 0.000 0.987 178 L CA -0.920 53.537 54.840 -0.638 0.000 0.828 178 L CB 1.426 43.264 42.059 -0.368 0.000 1.249 178 L HN 0.733 nan 8.230 nan 0.000 0.409 179 L N 5.046 125.872 121.223 -0.661 0.000 2.282 179 L HA 0.804 5.043 4.340 -0.167 0.000 0.288 179 L C -0.334 176.457 176.870 -0.132 0.000 1.033 179 L CA 0.129 54.753 54.840 -0.360 0.000 0.807 179 L CB 1.424 43.309 42.059 -0.291 0.000 1.209 179 L HN 0.796 nan 8.230 nan 0.000 0.423 180 A N 4.878 127.734 122.820 0.060 0.000 2.454 180 A HA 0.707 4.927 4.320 -0.167 0.000 0.302 180 A C -0.907 176.849 177.584 0.286 0.000 1.079 180 A CA -0.861 51.251 52.037 0.125 0.000 0.731 180 A CB 1.175 20.193 19.000 0.030 0.000 1.299 180 A HN 0.713 nan 8.150 nan 0.000 0.413 181 R N 0.952 121.589 120.500 0.229 0.000 2.267 181 R HA 0.362 4.601 4.340 -0.167 0.000 0.319 181 R C 0.477 176.768 176.300 -0.016 0.000 1.067 181 R CA 0.705 56.824 56.100 0.031 0.000 0.936 181 R CB 0.474 30.757 30.300 -0.028 0.000 1.006 181 R HN 0.769 nan 8.270 nan 0.000 0.452 182 S N 1.509 117.169 115.700 -0.067 0.000 2.523 182 S HA 0.059 4.429 4.470 -0.167 0.000 0.217 182 S C 0.028 174.610 174.600 -0.031 0.000 0.996 182 S CA -0.431 57.776 58.200 0.012 0.000 0.921 182 S CB 0.405 63.641 63.200 0.059 0.000 0.829 182 S HN 0.627 nan 8.310 nan 0.000 0.495 183 D N 2.904 123.226 120.400 -0.130 0.000 2.441 183 D HA 0.329 4.868 4.640 -0.167 0.000 0.231 183 D C -1.861 174.369 176.300 -0.117 0.000 1.073 183 D CA -2.119 51.811 54.000 -0.116 0.000 0.850 183 D CB 2.097 42.809 40.800 -0.147 0.000 1.062 183 D HN 0.000 nan 8.370 nan 0.000 0.524 184 P HA -0.079 nan 4.420 nan 0.000 0.225 184 P C 0.300 177.568 177.300 -0.054 0.000 1.148 184 P CA 0.246 63.315 63.100 -0.051 0.000 0.779 184 P CB 0.319 32.003 31.700 -0.027 0.000 0.780 185 D N 1.316 121.679 120.400 -0.061 0.000 2.382 185 D HA 0.017 4.557 4.640 -0.167 0.000 0.259 185 D C -1.494 174.766 176.300 -0.067 0.000 1.224 185 D CA -1.937 52.030 54.000 -0.054 0.000 0.894 185 D CB 0.751 41.520 40.800 -0.051 0.000 1.127 185 D HN 0.029 nan 8.370 nan 0.000 0.487 186 P HA -0.049 nan 4.420 nan 0.000 0.223 186 P C 0.483 177.758 177.300 -0.040 0.000 1.151 186 P CA 0.947 64.023 63.100 -0.041 0.000 0.787 186 P CB 0.260 31.947 31.700 -0.022 0.000 0.788 187 K N -0.828 119.547 120.400 -0.041 0.000 2.397 187 K HA 0.326 4.546 4.320 -0.167 0.000 0.202 187 K C 0.373 176.944 176.600 -0.049 0.000 1.022 187 K CA -0.386 55.879 56.287 -0.036 0.000 1.141 187 K CB 0.281 32.766 32.500 -0.025 0.000 0.857 187 K HN 0.038 nan 8.250 nan 0.000 0.514 188 A N 2.603 125.380 122.820 -0.072 0.000 2.388 188 A HA 0.346 4.566 4.320 -0.167 0.000 0.257 188 A C -2.323 175.200 177.584 -0.101 0.000 1.095 188 A CA -1.251 50.732 52.037 -0.090 0.000 0.791 188 A CB -0.049 18.878 19.000 -0.121 0.000 1.029 188 A HN -0.001 nan 8.150 nan 0.000 0.489 189 P HA 0.302 nan 4.420 nan 0.000 0.271 189 P C 0.777 178.000 177.300 -0.129 0.000 1.218 189 P CA 0.251 63.297 63.100 -0.090 0.000 0.780 189 P CB 0.909 32.571 31.700 -0.064 0.000 0.901 190 A N 2.283 125.001 122.820 -0.170 0.000 1.978 190 A HA -0.188 4.032 4.320 -0.167 0.000 0.220 190 A C 2.048 179.496 177.584 -0.228 0.000 1.170 190 A CA 2.133 54.021 52.037 -0.248 0.000 0.636 190 A CB -1.618 16.931 19.000 -0.752 0.000 0.810 190 A HN 0.633 nan 8.150 nan 0.000 0.448 191 S N -1.843 113.758 115.700 -0.165 0.000 2.547 191 S HA -0.011 4.359 4.470 -0.167 0.000 0.235 191 S C 1.357 175.994 174.600 0.062 0.000 0.980 191 S CA 1.587 59.802 58.200 0.025 0.000 0.941 191 S CB -0.001 63.218 63.200 0.033 0.000 0.763 191 S HN 0.450 nan 8.310 nan 0.000 0.532 192 K N -0.344 120.056 120.400 0.001 0.000 2.562 192 K HA 0.554 4.774 4.320 -0.167 0.000 0.218 192 K C 1.505 178.051 176.600 -0.090 0.000 1.374 192 K CA 0.585 56.862 56.287 -0.017 0.000 0.996 192 K CB -0.056 32.425 32.500 -0.031 0.000 1.127 192 K HN 0.226 nan 8.250 nan 0.000 0.603 193 A N 0.147 122.831 122.820 -0.226 0.000 2.167 193 A HA 0.240 4.460 4.320 -0.167 0.000 0.214 193 A C -0.047 177.109 177.584 -0.713 0.000 1.151 193 A CA 0.566 52.280 52.037 -0.538 0.000 0.735 193 A CB -0.278 18.212 19.000 -0.851 0.000 0.802 193 A HN 0.139 nan 8.150 nan 0.000 0.467 194 F N -1.408 118.557 119.950 0.026 0.000 2.538 194 F HA 0.594 5.021 4.527 -0.167 0.000 0.325 194 F C 0.218 176.005 175.800 -0.022 0.000 1.066 194 F CA -0.614 57.406 58.000 0.034 0.000 0.946 194 F CB 2.022 41.087 39.000 0.108 0.000 1.199 194 F HN -0.275 nan 8.300 nan 0.000 0.473 195 T N 0.476 115.096 114.554 0.110 0.000 2.893 195 T HA 0.622 4.871 4.350 -0.167 0.000 0.293 195 T C -0.265 174.249 174.700 -0.310 0.000 1.027 195 T CA -0.933 61.046 62.100 -0.202 0.000 0.988 195 T CB 1.766 70.363 68.868 -0.452 0.000 1.043 195 T HN 0.893 nan 8.240 nan 0.000 0.461 196 G N 1.599 110.167 108.800 -0.386 0.000 2.343 196 G HA2 0.670 4.530 3.960 -0.167 0.000 0.319 196 G HA3 0.670 4.530 3.960 -0.167 0.000 0.319 196 G C -1.245 173.343 174.900 -0.521 0.000 1.126 196 G CA -0.392 44.533 45.100 -0.291 0.000 0.889 196 G HN 0.496 nan 8.290 nan 0.000 0.457 197 F N 1.107 120.894 119.950 -0.271 0.000 2.577 197 F HA 0.511 4.937 4.527 -0.167 0.000 0.318 197 F C -0.043 175.674 175.800 -0.137 0.000 1.065 197 F CA -1.244 56.638 58.000 -0.196 0.000 0.929 197 F CB 2.208 41.069 39.000 -0.232 0.000 1.237 197 F HN 0.111 nan 8.300 nan 0.000 0.468 198 I N 3.455 124.063 120.570 0.063 0.000 2.312 198 I HA 0.359 4.429 4.170 -0.167 0.000 0.290 198 I C -0.622 175.456 176.117 -0.065 0.000 1.008 198 I CA -0.613 60.620 61.300 -0.112 0.000 1.226 198 I CB 1.077 38.736 38.000 -0.568 0.000 1.371 198 I HN 0.199 nan 8.210 nan 0.000 0.468 199 V N 6.604 126.563 119.914 0.074 0.000 2.409 199 V HA 0.289 4.309 4.120 -0.167 0.000 0.291 199 V C 0.293 176.501 176.094 0.190 0.000 1.020 199 V CA -0.962 61.432 62.300 0.157 0.000 0.848 199 V CB 1.654 33.626 31.823 0.249 0.000 0.990 199 V HN 0.598 nan 8.190 nan 0.000 0.430 200 E N 3.172 123.468 120.200 0.160 0.000 2.344 200 E HA 0.276 4.525 4.350 -0.167 0.000 0.270 200 E C 1.058 177.723 176.600 0.108 0.000 1.021 200 E CA 0.156 56.656 56.400 0.166 0.000 0.887 200 E CB 1.608 31.420 29.700 0.188 0.000 0.997 200 E HN 0.763 nan 8.360 nan 0.000 0.429 201 A N 3.904 126.708 122.820 -0.027 0.000 2.070 201 A HA -0.176 4.043 4.320 -0.167 0.000 0.220 201 A C 1.359 178.967 177.584 0.040 0.000 1.159 201 A CA 1.530 53.535 52.037 -0.054 0.000 0.656 201 A CB -0.235 18.603 19.000 -0.270 0.000 0.800 201 A HN 0.675 nan 8.150 nan 0.000 0.453 202 D N -0.434 119.988 120.400 0.037 0.000 2.434 202 D HA 0.045 4.584 4.640 -0.167 0.000 0.232 202 D C -0.466 175.862 176.300 0.046 0.000 1.166 202 D CA 0.095 54.114 54.000 0.032 0.000 0.830 202 D CB -0.722 40.092 40.800 0.022 0.000 0.960 202 D HN 0.099 nan 8.370 nan 0.000 0.497 203 T N 2.331 116.927 114.554 0.070 0.000 2.771 203 T HA 0.339 4.589 4.350 -0.167 0.000 0.291 203 T C -2.486 172.243 174.700 0.049 0.000 0.954 203 T CA -1.289 60.854 62.100 0.072 0.000 1.045 203 T CB 1.524 70.456 68.868 0.107 0.000 0.917 203 T HN 0.029 nan 8.240 nan 0.000 0.484 204 P HA 0.203 nan 4.420 nan 0.000 0.262 204 P C 1.065 178.376 177.300 0.019 0.000 1.182 204 P CA 0.892 64.001 63.100 0.015 0.000 0.761 204 P CB 0.268 31.976 31.700 0.013 0.000 0.795 205 G N 1.236 110.032 108.800 -0.007 0.000 2.253 205 G HA2 -0.194 3.666 3.960 -0.167 0.000 0.209 205 G HA3 -0.194 3.666 3.960 -0.167 0.000 0.209 205 G C -0.065 174.785 174.900 -0.082 0.000 0.997 205 G CA -0.321 44.773 45.100 -0.012 0.000 0.640 205 G HN 0.529 nan 8.290 nan 0.000 0.496 206 V N 3.269 123.120 119.914 -0.104 0.000 2.387 206 V HA 0.375 4.395 4.120 -0.167 0.000 0.260 206 V C 0.246 176.206 176.094 -0.222 0.000 1.054 206 V CA 0.207 62.345 62.300 -0.270 0.000 0.967 206 V CB 0.962 32.711 31.823 -0.125 0.000 1.036 206 V HN 0.445 nan 8.190 nan 0.000 0.481 207 Q N 5.802 125.423 119.800 -0.298 0.000 2.462 207 Q HA 0.509 4.749 4.340 -0.167 0.000 0.247 207 Q C -0.681 175.186 176.000 -0.222 0.000 1.044 207 Q CA -0.405 55.278 55.803 -0.201 0.000 0.803 207 Q CB 1.829 30.471 28.738 -0.158 0.000 1.190 207 Q HN 0.620 nan 8.270 nan 0.000 0.507 208 I N 1.799 122.273 120.570 -0.161 0.000 2.496 208 I HA 0.179 4.248 4.170 -0.167 0.000 0.285 208 I C 0.986 177.035 176.117 -0.112 0.000 1.080 208 I CA -0.055 61.165 61.300 -0.134 0.000 1.404 208 I CB 0.821 38.778 38.000 -0.072 0.000 1.403 208 I HN 0.586 nan 8.210 nan 0.000 0.539 209 G N 4.949 113.678 108.800 -0.119 0.000 2.557 209 G HA2 0.470 4.330 3.960 -0.167 0.000 0.292 209 G HA3 0.470 4.330 3.960 -0.167 0.000 0.292 209 G C -0.222 174.633 174.900 -0.075 0.000 1.237 209 G CA -0.872 44.167 45.100 -0.101 0.000 0.978 209 G HN 0.746 nan 8.290 nan 0.000 0.498 210 R N -0.365 120.096 120.500 -0.064 0.000 2.861 210 R HA 0.240 4.479 4.340 -0.167 0.000 0.268 210 R C 0.354 176.636 176.300 -0.031 0.000 1.027 210 R CA -0.399 55.675 56.100 -0.042 0.000 1.163 210 R CB 0.514 30.794 30.300 -0.034 0.000 1.060 210 R HN 0.371 nan 8.270 nan 0.000 0.483 211 K N 1.395 121.788 120.400 -0.012 0.000 2.339 211 K HA 0.009 4.229 4.320 -0.167 0.000 0.286 211 K C -0.645 175.974 176.600 0.033 0.000 1.050 211 K CA -0.187 56.106 56.287 0.010 0.000 0.956 211 K CB 0.717 33.227 32.500 0.016 0.000 0.990 211 K HN 0.532 nan 8.250 nan 0.000 0.475 212 E N 3.715 123.956 120.200 0.068 0.000 2.301 212 E HA 0.186 4.436 4.350 -0.167 0.000 0.275 212 E C -0.030 176.634 176.600 0.107 0.000 1.030 212 E CA -0.575 55.897 56.400 0.119 0.000 0.852 212 E CB 1.024 30.879 29.700 0.257 0.000 1.060 212 E HN 0.438 nan 8.360 nan 0.000 0.401 213 I N 3.582 124.207 120.570 0.092 0.000 2.307 213 I HA 0.224 4.294 4.170 -0.167 0.000 0.289 213 I C 0.112 176.257 176.117 0.048 0.000 1.021 213 I CA -0.625 60.709 61.300 0.057 0.000 1.224 213 I CB 0.010 38.033 38.000 0.037 0.000 1.376 213 I HN 0.174 nan 8.210 nan 0.000 0.470 214 N N 5.672 124.382 118.700 0.016 0.000 2.471 214 N HA 0.401 5.040 4.740 -0.167 0.000 0.288 214 N C 0.878 176.362 175.510 -0.044 0.000 1.220 214 N CA -0.794 52.237 53.050 -0.032 0.000 0.893 214 N CB 1.688 40.126 38.487 -0.082 0.000 1.256 214 N HN 0.524 nan 8.380 nan 0.000 0.534 215 M N -0.022 119.540 119.600 -0.064 0.000 2.080 215 M HA -0.003 4.377 4.480 -0.167 0.000 0.260 215 M C 0.611 176.872 176.300 -0.065 0.000 1.068 215 M CA 1.661 56.925 55.300 -0.061 0.000 1.109 215 M CB -0.078 32.483 32.600 -0.065 0.000 1.342 215 M HN 0.629 nan 8.290 nan 0.000 0.405 216 G N -1.490 107.262 108.800 -0.081 0.000 2.714 216 G HA2 0.419 4.279 3.960 -0.167 0.000 0.292 216 G HA3 0.419 4.279 3.960 -0.167 0.000 0.292 216 G C -1.037 173.808 174.900 -0.091 0.000 1.308 216 G CA -0.594 44.458 45.100 -0.082 0.000 0.964 216 G HN 0.493 nan 8.290 nan 0.000 0.484 217 Q N -0.848 118.901 119.800 -0.084 0.000 2.416 217 Q HA -0.203 4.037 4.340 -0.167 0.000 0.319 217 Q C 1.397 177.362 176.000 -0.057 0.000 1.318 217 Q CA 0.445 56.196 55.803 -0.087 0.000 0.915 217 Q CB -0.740 27.912 28.738 -0.143 0.000 1.184 217 Q HN 0.606 nan 8.270 nan 0.000 0.444 218 R N -0.357 120.124 120.500 -0.031 0.000 2.328 218 R HA -0.098 4.141 4.340 -0.167 0.000 0.207 218 R C 2.191 178.511 176.300 0.032 0.000 1.056 218 R CA 1.360 57.460 56.100 -0.000 0.000 1.016 218 R CB -0.166 30.134 30.300 0.001 0.000 0.872 218 R HN 0.742 nan 8.270 nan 0.000 0.471 219 C N -1.600 117.714 119.300 0.024 0.000 2.696 219 C HA 0.220 4.580 4.460 -0.167 0.000 0.264 219 C C 1.318 176.334 174.990 0.044 0.000 1.288 219 C CA -0.898 58.146 59.018 0.045 0.000 1.717 219 C CB -0.349 27.395 27.740 0.007 0.000 1.893 219 C HN 0.149 nan 8.230 nan 0.000 0.577 220 S N 1.560 117.279 115.700 0.031 0.000 2.565 220 S HA 0.256 4.626 4.470 -0.167 0.000 0.276 220 S C -0.608 174.085 174.600 0.155 0.000 1.326 220 S CA -0.033 58.213 58.200 0.076 0.000 1.045 220 S CB 0.308 63.504 63.200 -0.006 0.000 0.918 220 S HN 0.665 nan 8.310 nan 0.000 0.505 221 D N 2.643 123.191 120.400 0.247 0.000 2.380 221 D HA 0.340 4.879 4.640 -0.167 0.000 0.230 221 D C -0.872 175.483 176.300 0.091 0.000 1.154 221 D CA -0.060 54.014 54.000 0.125 0.000 0.859 221 D CB 0.654 41.428 40.800 -0.044 0.000 1.045 221 D HN 0.364 nan 8.370 nan 0.000 0.495 222 T N 4.512 119.121 114.554 0.091 0.000 2.786 222 T HA 0.559 4.809 4.350 -0.167 0.000 0.283 222 T C -0.137 174.629 174.700 0.109 0.000 0.992 222 T CA -0.700 61.479 62.100 0.131 0.000 0.954 222 T CB 1.001 69.983 68.868 0.190 0.000 0.934 222 T HN 0.321 nan 8.240 nan 0.000 0.440 223 R N 0.833 121.372 120.500 0.066 0.000 2.817 223 R HA 0.753 4.993 4.340 -0.167 0.000 0.268 223 R C -0.254 175.985 176.300 -0.102 0.000 1.027 223 R CA -1.215 54.872 56.100 -0.022 0.000 0.928 223 R CB 1.759 32.036 30.300 -0.037 0.000 1.228 223 R HN 0.681 nan 8.270 nan 0.000 0.469 224 G N 0.949 109.649 108.800 -0.167 0.000 2.379 224 G HA2 0.660 4.520 3.960 -0.167 0.000 0.327 224 G HA3 0.660 4.520 3.960 -0.167 0.000 0.327 224 G C -0.687 174.097 174.900 -0.193 0.000 1.145 224 G CA -0.491 44.474 45.100 -0.224 0.000 0.905 224 G HN 0.340 nan 8.290 nan 0.000 0.466 225 I N 1.474 121.918 120.570 -0.210 0.000 2.533 225 I HA 0.326 4.395 4.170 -0.167 0.000 0.290 225 I C -0.463 175.481 176.117 -0.287 0.000 1.056 225 I CA -1.033 60.088 61.300 -0.300 0.000 1.057 225 I CB 2.499 40.239 38.000 -0.432 0.000 1.240 225 I HN 0.111 nan 8.210 nan 0.000 0.423 226 V N 5.767 125.477 119.914 -0.341 0.000 2.547 226 V HA 0.440 4.460 4.120 -0.167 0.000 0.299 226 V C -0.840 175.017 176.094 -0.396 0.000 1.040 226 V CA -0.448 61.718 62.300 -0.223 0.000 0.913 226 V CB 1.777 33.516 31.823 -0.141 0.000 0.992 226 V HN 0.389 nan 8.190 nan 0.000 0.449 227 F N 2.517 122.415 119.950 -0.087 0.000 2.434 227 F HA 0.476 4.903 4.527 -0.168 0.000 0.355 227 F C 0.448 176.210 175.800 -0.062 0.000 1.115 227 F CA -0.429 57.525 58.000 -0.077 0.000 1.010 227 F CB 1.339 40.280 39.000 -0.098 0.000 1.234 227 F HN 0.422 nan 8.300 nan 0.000 0.439 228 E N 3.400 123.641 120.200 0.068 0.000 2.145 228 E HA 0.155 4.405 4.350 -0.167 0.000 0.262 228 E C -0.890 175.732 176.600 0.036 0.000 0.883 228 E CA -0.534 55.887 56.400 0.034 0.000 0.748 228 E CB 0.965 30.663 29.700 -0.003 0.000 1.140 228 E HN 0.509 nan 8.360 nan 0.000 0.417 229 D N 1.397 121.816 120.400 0.032 0.000 2.692 229 D HA -0.154 4.386 4.640 -0.167 0.000 0.233 229 D C -0.436 175.882 176.300 0.030 0.000 1.172 229 D CA 0.647 54.658 54.000 0.019 0.000 0.636 229 D CB -0.991 39.814 40.800 0.009 0.000 1.028 229 D HN 0.124 nan 8.370 nan 0.000 0.419 230 V N 0.925 120.872 119.914 0.055 0.000 2.439 230 V HA 0.071 4.091 4.120 -0.167 0.000 0.271 230 V C 1.217 177.320 176.094 0.014 0.000 1.040 230 V CA 0.028 62.373 62.300 0.074 0.000 1.002 230 V CB 0.792 32.738 31.823 0.205 0.000 1.000 230 V HN 0.053 nan 8.190 nan 0.000 0.477 231 R N 3.835 124.348 120.500 0.022 0.000 2.254 231 R HA 0.644 4.884 4.340 -0.167 0.000 0.318 231 R C -1.019 175.294 176.300 0.022 0.000 1.031 231 R CA -0.418 55.690 56.100 0.013 0.000 0.905 231 R CB 1.444 31.756 30.300 0.020 0.000 1.050 231 R HN 0.513 nan 8.270 nan 0.000 0.456 232 V N 5.277 125.202 119.914 0.018 0.000 2.531 232 V HA 0.340 4.359 4.120 -0.167 0.000 0.301 232 V C -2.078 174.105 176.094 0.149 0.000 1.034 232 V CA -2.344 59.988 62.300 0.053 0.000 0.865 232 V CB 2.008 33.789 31.823 -0.069 0.000 0.995 232 V HN 0.719 nan 8.190 nan 0.000 0.424 233 P HA 0.086 nan 4.420 nan 0.000 0.268 233 P C 0.257 177.701 177.300 0.240 0.000 1.205 233 P CA -0.314 62.878 63.100 0.155 0.000 0.771 233 P CB 0.768 32.540 31.700 0.119 0.000 0.858 234 K N 2.985 123.527 120.400 0.237 0.000 2.152 234 K HA -0.205 4.015 4.320 -0.167 0.000 0.206 234 K C 1.300 178.031 176.600 0.218 0.000 1.048 234 K CA 1.747 58.224 56.287 0.318 0.000 0.933 234 K CB -0.748 31.878 32.500 0.210 0.000 0.721 234 K HN 0.352 nan 8.250 nan 0.000 0.447 235 E N 1.006 121.297 120.200 0.153 0.000 2.401 235 E HA -0.175 4.075 4.350 -0.167 0.000 0.199 235 E C 0.850 177.514 176.600 0.107 0.000 1.023 235 E CA 0.966 57.433 56.400 0.111 0.000 0.859 235 E CB -0.592 29.165 29.700 0.094 0.000 0.780 235 E HN 0.642 nan 8.360 nan 0.000 0.523 236 N N 0.733 119.516 118.700 0.138 0.000 2.412 236 N HA 0.031 4.670 4.740 -0.167 0.000 0.184 236 N C -0.201 175.339 175.510 0.051 0.000 1.101 236 N CA -0.172 52.942 53.050 0.107 0.000 0.881 236 N CB 0.670 39.241 38.487 0.141 0.000 0.969 236 N HN -0.080 nan 8.380 nan 0.000 0.459 237 V N 2.436 122.350 119.914 0.000 0.000 2.529 237 V HA -0.048 3.972 4.120 -0.167 0.000 0.292 237 V C 1.617 177.617 176.094 -0.155 0.000 1.028 237 V CA 0.196 62.343 62.300 -0.255 0.000 1.074 237 V CB 1.030 32.702 31.823 -0.251 0.000 0.958 237 V HN 0.244 nan 8.190 nan 0.000 0.481 238 L N 3.667 124.779 121.223 -0.186 0.000 1.937 238 L HA -0.123 4.116 4.340 -0.167 0.000 0.213 238 L C 2.217 179.048 176.870 -0.064 0.000 1.077 238 L CA 2.059 56.850 54.840 -0.081 0.000 0.758 238 L CB -0.364 41.685 42.059 -0.018 0.000 0.888 238 L HN 0.772 nan 8.230 nan 0.000 0.433 239 T N -1.966 112.545 114.554 -0.071 0.000 3.038 239 T HA 0.347 4.596 4.350 -0.167 0.000 0.244 239 T C 0.308 174.982 174.700 -0.044 0.000 1.016 239 T CA 0.630 62.706 62.100 -0.040 0.000 1.098 239 T CB 1.047 69.900 68.868 -0.025 0.000 0.954 239 T HN 0.549 nan 8.240 nan 0.000 0.469 240 G N 0.455 109.206 108.800 -0.081 0.000 2.328 240 G HA2 0.302 4.161 3.960 -0.167 0.000 0.299 240 G HA3 0.302 4.161 3.960 -0.167 0.000 0.299 240 G C -1.849 172.984 174.900 -0.112 0.000 1.435 240 G CA -0.962 44.095 45.100 -0.071 0.000 0.865 240 G HN 0.111 nan 8.290 nan 0.000 0.601 241 E N -0.271 119.882 120.200 -0.078 0.000 2.415 241 E HA 0.367 4.616 4.350 -0.167 0.000 0.263 241 E C 1.380 177.958 176.600 -0.036 0.000 0.995 241 E CA 1.649 58.005 56.400 -0.074 0.000 0.915 241 E CB 0.608 30.327 29.700 0.032 0.000 0.951 241 E HN 1.876 nan 8.360 nan 0.000 0.449 242 G N 2.798 111.577 108.800 -0.036 0.000 2.253 242 G HA2 -0.368 3.492 3.960 -0.167 0.000 0.251 242 G HA3 -0.368 3.492 3.960 -0.167 0.000 0.251 242 G C 0.818 175.752 174.900 0.056 0.000 0.998 242 G CA 0.234 45.339 45.100 0.008 0.000 0.621 242 G HN 0.670 nan 8.290 nan 0.000 0.524 243 A N 0.894 123.731 122.820 0.028 0.000 2.302 243 A HA 0.612 4.832 4.320 -0.167 0.000 0.219 243 A C 2.276 179.908 177.584 0.079 0.000 1.243 243 A CA 1.435 53.503 52.037 0.052 0.000 0.856 243 A CB -0.537 18.470 19.000 0.011 0.000 0.893 243 A HN 1.477 nan 8.150 nan 0.000 0.491 244 G N -0.731 108.139 108.800 0.116 0.000 2.408 244 G HA2 -0.189 3.670 3.960 -0.167 0.000 0.217 244 G HA3 -0.189 3.670 3.960 -0.167 0.000 0.217 244 G C 1.273 176.283 174.900 0.184 0.000 1.150 244 G CA 1.073 46.263 45.100 0.151 0.000 0.776 244 G HN 0.485 nan 8.290 nan 0.000 0.542 245 F N 1.414 121.431 119.950 0.111 0.000 2.186 245 F HA 0.082 4.509 4.527 -0.167 0.000 0.299 245 F C 2.579 178.386 175.800 0.012 0.000 1.090 245 F CA 1.687 59.720 58.000 0.054 0.000 1.307 245 F CB 0.137 39.224 39.000 0.146 0.000 1.019 245 F HN 0.036 nan 8.300 nan 0.000 0.489 246 K N 1.044 121.527 120.400 0.137 0.000 2.057 246 K HA -0.156 4.063 4.320 -0.167 0.000 0.206 246 K C 2.074 178.620 176.600 -0.089 0.000 1.050 246 K CA 1.836 58.143 56.287 0.032 0.000 0.935 246 K CB -0.633 31.906 32.500 0.064 0.000 0.715 246 K HN 0.380 nan 8.250 nan 0.000 0.439 247 I N 1.268 121.796 120.570 -0.070 0.000 2.252 247 I HA -0.245 3.825 4.170 -0.167 0.000 0.245 247 I C 2.606 178.568 176.117 -0.259 0.000 1.102 247 I CA 1.124 62.350 61.300 -0.124 0.000 1.385 247 I CB -0.413 37.562 38.000 -0.042 0.000 1.064 247 I HN 0.167 nan 8.210 nan 0.000 0.414 248 A N 0.979 123.638 122.820 -0.269 0.000 1.865 248 A HA -0.222 3.998 4.320 -0.167 0.000 0.217 248 A C 2.354 179.353 177.584 -0.975 0.000 1.191 248 A CA 1.637 53.397 52.037 -0.461 0.000 0.623 248 A CB -0.471 18.322 19.000 -0.344 0.000 0.826 248 A HN 0.268 nan 8.150 nan 0.000 0.444 249 M N -0.578 118.570 119.600 -0.754 0.000 2.086 249 M HA -0.088 4.292 4.480 -0.167 0.000 0.261 249 M C 2.374 178.416 176.300 -0.429 0.000 1.067 249 M CA 1.582 56.521 55.300 -0.602 0.000 1.116 249 M CB -2.037 30.377 32.600 -0.312 0.000 1.348 249 M HN 0.475 nan 8.290 nan 0.000 0.407 250 G N -0.286 108.329 108.800 -0.308 0.000 2.450 250 G HA2 -0.201 3.658 3.960 -0.167 0.000 0.220 250 G HA3 -0.201 3.658 3.960 -0.167 0.000 0.220 250 G C 1.565 176.335 174.900 -0.217 0.000 1.130 250 G CA 1.549 46.537 45.100 -0.187 0.000 0.760 250 G HN 0.413 nan 8.290 nan 0.000 0.557 251 T N 1.369 115.700 114.554 -0.373 0.000 2.684 251 T HA -0.114 4.136 4.350 -0.167 0.000 0.267 251 T C 2.029 176.606 174.700 -0.204 0.000 1.036 251 T CA 1.285 63.177 62.100 -0.348 0.000 1.148 251 T CB -0.332 68.249 68.868 -0.479 0.000 0.863 251 T HN 0.223 nan 8.240 nan 0.000 0.436 252 F N 2.162 122.034 119.950 -0.129 0.000 2.126 252 F HA -0.090 4.336 4.527 -0.167 0.000 0.299 252 F C 2.264 178.011 175.800 -0.088 0.000 1.096 252 F CA 0.392 58.320 58.000 -0.120 0.000 1.255 252 F CB -1.302 37.639 39.000 -0.098 0.000 0.997 252 F HN 0.142 nan 8.300 nan 0.000 0.479 253 D N 0.355 120.816 120.400 0.101 0.000 2.133 253 D HA -0.178 4.361 4.640 -0.167 0.000 0.195 253 D C 2.129 178.441 176.300 0.019 0.000 0.997 253 D CA 1.449 55.485 54.000 0.060 0.000 0.840 253 D CB -0.309 40.512 40.800 0.035 0.000 0.947 253 D HN 0.315 nan 8.370 nan 0.000 0.452 254 K N -0.515 119.867 120.400 -0.029 0.000 2.137 254 K HA -0.005 4.215 4.320 -0.167 0.000 0.202 254 K C 2.173 178.709 176.600 -0.106 0.000 1.052 254 K CA 1.246 57.478 56.287 -0.092 0.000 0.961 254 K CB 0.125 32.533 32.500 -0.153 0.000 0.741 254 K HN 0.222 nan 8.250 nan 0.000 0.452 255 T N -1.279 113.232 114.554 -0.072 0.000 3.009 255 T HA -0.008 4.241 4.350 -0.167 0.000 0.258 255 T C 1.963 176.631 174.700 -0.053 0.000 1.063 255 T CA 0.292 62.346 62.100 -0.076 0.000 1.139 255 T CB 0.084 68.900 68.868 -0.087 0.000 0.890 255 T HN 0.021 nan 8.240 nan 0.000 0.471 256 R N 2.091 122.579 120.500 -0.020 0.000 2.070 256 R HA 0.021 4.261 4.340 -0.167 0.000 0.233 256 R C -0.666 175.624 176.300 -0.018 0.000 1.137 256 R CA 1.612 57.690 56.100 -0.038 0.000 0.945 256 R CB -1.139 29.152 30.300 -0.014 0.000 0.845 256 R HN 0.361 nan 8.270 nan 0.000 0.430 257 P HA -0.094 nan 4.420 nan 0.000 0.215 257 P C -1.577 175.681 177.300 -0.070 0.000 1.157 257 P CA 2.030 65.149 63.100 0.032 0.000 0.874 257 P CB -0.954 30.794 31.700 0.080 0.000 0.790 258 P HA -0.116 nan 4.420 nan 0.000 0.218 258 P C 1.879 179.126 177.300 -0.090 0.000 1.149 258 P CA 0.915 63.932 63.100 -0.137 0.000 0.817 258 P CB -0.491 31.150 31.700 -0.098 0.000 0.785 259 V N -0.738 119.159 119.914 -0.028 0.000 2.548 259 V HA -0.106 3.914 4.120 -0.167 0.000 0.249 259 V C 2.003 178.150 176.094 0.090 0.000 1.055 259 V CA 2.045 64.397 62.300 0.087 0.000 1.065 259 V CB -1.307 30.530 31.823 0.023 0.000 0.681 259 V HN 0.048 nan 8.190 nan 0.000 0.462 260 A N 0.415 123.228 122.820 -0.012 0.000 1.898 260 A HA 0.070 4.290 4.320 -0.167 0.000 0.216 260 A C 2.525 180.043 177.584 -0.109 0.000 1.181 260 A CA 2.005 54.033 52.037 -0.014 0.000 0.620 260 A CB -1.145 17.900 19.000 0.075 0.000 0.819 260 A HN 0.967 nan 8.150 nan 0.000 0.442 261 A N -0.361 122.248 122.820 -0.352 0.000 1.908 261 A HA 0.050 4.270 4.320 -0.167 0.000 0.218 261 A C 2.394 179.843 177.584 -0.225 0.000 1.181 261 A CA 2.042 53.695 52.037 -0.639 0.000 0.627 261 A CB -1.398 17.015 19.000 -0.978 0.000 0.818 261 A HN 0.761 nan 8.150 nan 0.000 0.445 262 G N -0.817 107.908 108.800 -0.125 0.000 2.432 262 G HA2 0.046 3.905 3.960 -0.167 0.000 0.219 262 G HA3 0.046 3.905 3.960 -0.167 0.000 0.219 262 G C 1.655 176.447 174.900 -0.180 0.000 1.135 262 G CA 1.293 46.386 45.100 -0.012 0.000 0.767 262 G HN 0.809 nan 8.290 nan 0.000 0.550 263 A N 0.060 122.595 122.820 -0.474 0.000 1.968 263 A HA 0.189 4.408 4.320 -0.167 0.000 0.217 263 A C 2.533 179.928 177.584 -0.316 0.000 1.169 263 A CA 1.517 53.070 52.037 -0.808 0.000 0.638 263 A CB -0.327 18.158 19.000 -0.858 0.000 0.812 263 A HN 0.229 nan 8.150 nan 0.000 0.446 264 V N -0.166 119.671 119.914 -0.128 0.000 2.379 264 V HA -0.123 3.896 4.120 -0.167 0.000 0.245 264 V C 2.793 178.918 176.094 0.051 0.000 1.044 264 V CA 1.763 64.076 62.300 0.023 0.000 1.036 264 V CB -1.348 30.598 31.823 0.205 0.000 0.664 264 V HN 0.578 nan 8.190 nan 0.000 0.453 265 G N 0.191 109.022 108.800 0.051 0.000 2.422 265 G HA2 -0.233 3.626 3.960 -0.167 0.000 0.218 265 G HA3 -0.233 3.626 3.960 -0.167 0.000 0.218 265 G C 1.559 176.509 174.900 0.084 0.000 1.146 265 G CA 1.135 46.315 45.100 0.134 0.000 0.769 265 G HN 0.420 nan 8.290 nan 0.000 0.547 266 L N 1.602 122.813 121.223 -0.020 0.000 2.005 266 L HA 0.220 4.459 4.340 -0.167 0.000 0.207 266 L C 2.964 179.796 176.870 -0.063 0.000 1.072 266 L CA 2.242 57.044 54.840 -0.064 0.000 0.744 266 L CB -1.243 40.769 42.059 -0.078 0.000 0.895 266 L HN 0.229 nan 8.230 nan 0.000 0.433 267 A N -0.736 122.050 122.820 -0.056 0.000 1.908 267 A HA -0.301 3.918 4.320 -0.167 0.000 0.218 267 A C 2.281 179.876 177.584 0.018 0.000 1.181 267 A CA 1.972 53.989 52.037 -0.033 0.000 0.627 267 A CB -0.765 18.208 19.000 -0.045 0.000 0.818 267 A HN 0.632 nan 8.150 nan 0.000 0.445 268 Q N -0.287 119.556 119.800 0.072 0.000 2.119 268 Q HA -0.169 4.070 4.340 -0.167 0.000 0.201 268 Q C 2.118 178.216 176.000 0.165 0.000 0.972 268 Q CA 2.080 57.980 55.803 0.160 0.000 0.847 268 Q CB -0.293 28.591 28.738 0.243 0.000 0.903 268 Q HN 0.529 nan 8.270 nan 0.000 0.433 269 R N 0.188 120.678 120.500 -0.017 0.000 2.073 269 R HA -0.019 4.221 4.340 -0.167 0.000 0.234 269 R C 2.035 178.253 176.300 -0.137 0.000 1.134 269 R CA 1.961 57.832 56.100 -0.381 0.000 0.952 269 R CB -1.138 28.791 30.300 -0.617 0.000 0.850 269 R HN 0.315 nan 8.270 nan 0.000 0.433 270 A N 0.662 123.436 122.820 -0.076 0.000 1.892 270 A HA -0.175 4.044 4.320 -0.167 0.000 0.218 270 A C 2.142 179.755 177.584 0.049 0.000 1.188 270 A CA 1.752 53.775 52.037 -0.023 0.000 0.631 270 A CB -0.895 18.089 19.000 -0.027 0.000 0.822 270 A HN 0.399 nan 8.150 nan 0.000 0.447 271 L N 0.081 121.341 121.223 0.061 0.000 1.994 271 L HA -0.176 4.064 4.340 -0.167 0.000 0.208 271 L C 1.782 178.724 176.870 0.119 0.000 1.071 271 L CA 2.741 57.635 54.840 0.090 0.000 0.745 271 L CB -0.741 41.368 42.059 0.082 0.000 0.892 271 L HN 0.365 nan 8.230 nan 0.000 0.431 272 D N -0.403 120.079 120.400 0.136 0.000 2.116 272 D HA -0.190 4.349 4.640 -0.167 0.000 0.193 272 D C 2.150 178.551 176.300 0.168 0.000 0.998 272 D CA 1.454 55.553 54.000 0.164 0.000 0.836 272 D CB -0.127 40.819 40.800 0.242 0.000 0.951 272 D HN 0.399 nan 8.370 nan 0.000 0.449 273 E N 0.174 120.478 120.200 0.175 0.000 2.106 273 E HA -0.087 4.163 4.350 -0.167 0.000 0.192 273 E C 2.074 178.915 176.600 0.402 0.000 0.984 273 E CA 0.919 57.488 56.400 0.283 0.000 0.806 273 E CB -0.284 29.562 29.700 0.243 0.000 0.750 273 E HN 0.268 nan 8.360 nan 0.000 0.458 274 A N 0.683 123.697 122.820 0.322 0.000 1.929 274 A HA -0.096 4.123 4.320 -0.167 0.000 0.216 274 A C 2.406 180.089 177.584 0.166 0.000 1.176 274 A CA 1.729 53.931 52.037 0.274 0.000 0.628 274 A CB -0.611 18.514 19.000 0.208 0.000 0.816 274 A HN 0.205 nan 8.150 nan 0.000 0.444 275 T N -0.184 114.456 114.554 0.142 0.000 2.770 275 T HA -0.086 4.164 4.350 -0.167 0.000 0.263 275 T C 2.020 176.768 174.700 0.081 0.000 1.039 275 T CA 1.703 63.863 62.100 0.099 0.000 1.142 275 T CB -0.164 68.758 68.868 0.089 0.000 0.868 275 T HN 0.393 nan 8.240 nan 0.000 0.435 276 K N 0.559 121.022 120.400 0.105 0.000 2.020 276 K HA -0.113 4.106 4.320 -0.167 0.000 0.212 276 K C 1.960 178.577 176.600 0.029 0.000 1.050 276 K CA 1.497 57.834 56.287 0.082 0.000 0.929 276 K CB -0.627 31.951 32.500 0.130 0.000 0.714 276 K HN 0.387 nan 8.250 nan 0.000 0.443 277 Y N 0.238 120.458 120.300 -0.134 0.000 2.224 277 Y HA -0.181 4.266 4.550 -0.172 0.000 0.289 277 Y C 1.906 177.683 175.900 -0.205 0.000 1.146 277 Y CA 1.536 59.450 58.100 -0.310 0.000 1.182 277 Y CB -0.241 37.692 38.460 -0.878 0.000 0.983 277 Y HN 0.108 nan 8.280 nan 0.000 0.524 278 A N -1.018 121.805 122.820 0.005 0.000 2.121 278 A HA -0.052 4.167 4.320 -0.167 0.000 0.218 278 A C 1.504 179.054 177.584 -0.057 0.000 1.154 278 A CA 1.086 53.122 52.037 -0.001 0.000 0.679 278 A CB -0.516 18.520 19.000 0.060 0.000 0.795 278 A HN 0.388 nan 8.150 nan 0.000 0.458 279 L N -1.315 119.866 121.223 -0.071 0.000 2.700 279 L HA 0.329 4.569 4.340 -0.167 0.000 0.234 279 L C 1.389 178.196 176.870 -0.106 0.000 1.156 279 L CA 0.827 55.628 54.840 -0.066 0.000 0.946 279 L CB -0.182 41.860 42.059 -0.028 0.000 1.216 279 L HN 0.500 nan 8.230 nan 0.000 0.493 280 E N -1.167 118.918 120.200 -0.191 0.000 3.100 280 E HA 0.138 4.387 4.350 -0.167 0.000 0.191 280 E C 0.410 176.845 176.600 -0.275 0.000 1.097 280 E CA -0.404 55.858 56.400 -0.229 0.000 1.339 280 E CB 0.898 30.421 29.700 -0.295 0.000 1.330 280 E HN 0.029 nan 8.360 nan 0.000 0.511 281 R N 2.080 122.311 120.500 -0.448 0.000 2.623 281 R HA 0.087 4.327 4.340 -0.167 0.000 0.271 281 R C -1.001 175.194 176.300 -0.175 0.000 1.043 281 R CA 0.739 56.607 56.100 -0.387 0.000 1.083 281 R CB 0.411 30.347 30.300 -0.607 0.000 0.974 281 R HN -0.140 nan 8.270 nan 0.000 0.436 282 K N 2.071 122.408 120.400 -0.105 0.000 2.371 282 K HA 0.439 4.658 4.320 -0.167 0.000 0.251 282 K C -1.214 175.391 176.600 0.009 0.000 0.934 282 K CA -0.816 55.450 56.287 -0.035 0.000 0.798 282 K CB 2.275 34.747 32.500 -0.046 0.000 1.204 282 K HN 0.840 nan 8.250 nan 0.000 0.427 283 T N -1.354 113.271 114.554 0.118 0.000 2.993 283 T HA 0.433 4.683 4.350 -0.167 0.000 0.312 283 T C -0.219 174.671 174.700 0.317 0.000 1.115 283 T CA -0.690 61.477 62.100 0.113 0.000 1.027 283 T CB 0.206 69.189 68.868 0.191 0.000 1.116 283 T HN 0.583 nan 8.240 nan 0.000 0.464 284 F N 1.371 121.369 119.950 0.080 0.000 3.090 284 F HA -0.096 4.346 4.527 -0.142 0.000 0.282 284 F C 1.718 177.566 175.800 0.080 0.000 0.923 284 F CA 1.400 59.446 58.000 0.077 0.000 0.977 284 F CB -1.930 37.117 39.000 0.078 0.000 0.954 284 F HN 1.601 nan 8.300 nan 0.000 0.695 285 G N -0.737 108.137 108.800 0.123 0.000 2.184 285 G HA2 -0.339 3.521 3.960 -0.167 0.000 0.264 285 G HA3 -0.339 3.521 3.960 -0.167 0.000 0.264 285 G C 0.312 175.235 174.900 0.037 0.000 0.975 285 G CA 0.585 45.723 45.100 0.064 0.000 0.642 285 G HN 0.540 nan 8.290 nan 0.000 0.536 286 K N -0.564 119.862 120.400 0.044 0.000 2.395 286 K HA 0.672 4.891 4.320 -0.167 0.000 0.247 286 K C -0.291 176.228 176.600 -0.134 0.000 0.973 286 K CA -1.336 54.891 56.287 -0.100 0.000 0.828 286 K CB 1.967 34.312 32.500 -0.258 0.000 1.272 286 K HN -0.017 nan 8.250 nan 0.000 0.439 287 L N 2.149 123.279 121.223 -0.156 0.000 2.506 287 L HA -0.076 4.164 4.340 -0.167 0.000 0.281 287 L C 1.430 178.198 176.870 -0.170 0.000 1.228 287 L CA 0.439 55.200 54.840 -0.132 0.000 0.850 287 L CB -0.033 41.959 42.059 -0.110 0.000 1.110 287 L HN 0.641 nan 8.230 nan 0.000 0.496 288 L N 3.590 124.785 121.223 -0.047 0.000 2.043 288 L HA -0.209 4.031 4.340 -0.167 0.000 0.212 288 L C 2.239 179.125 176.870 0.028 0.000 1.075 288 L CA 2.196 57.086 54.840 0.084 0.000 0.752 288 L CB -0.948 41.164 42.059 0.089 0.000 0.891 288 L HN 0.871 nan 8.230 nan 0.000 0.432 289 A N -1.583 121.224 122.820 -0.022 0.000 2.216 289 A HA -0.138 4.081 4.320 -0.167 0.000 0.214 289 A C 2.033 179.589 177.584 -0.047 0.000 1.160 289 A CA 1.152 53.185 52.037 -0.008 0.000 0.725 289 A CB -0.459 18.537 19.000 -0.005 0.000 0.784 289 A HN 0.563 nan 8.150 nan 0.000 0.472 290 E N -0.640 119.471 120.200 -0.149 0.000 2.474 290 E HA 0.012 4.262 4.350 -0.167 0.000 0.194 290 E C -0.377 176.091 176.600 -0.221 0.000 1.041 290 E CA -0.173 56.113 56.400 -0.190 0.000 0.874 290 E CB 0.082 29.643 29.700 -0.230 0.000 0.914 290 E HN 0.621 nan 8.360 nan 0.000 0.498 291 H N 1.486 120.543 119.070 -0.022 0.000 2.800 291 H HA 0.056 4.475 4.556 -0.227 0.000 0.291 291 H C 0.882 176.153 175.328 -0.095 0.000 1.076 291 H CA 0.135 56.148 56.048 -0.057 0.000 1.452 291 H CB 1.172 30.908 29.762 -0.044 0.000 1.461 291 H HN 0.177 nan 8.280 nan 0.000 0.488 292 Q N 3.092 122.857 119.800 -0.059 0.000 2.152 292 Q HA -0.154 4.086 4.340 -0.167 0.000 0.206 292 Q C 2.032 177.819 176.000 -0.355 0.000 0.985 292 Q CA 1.628 57.274 55.803 -0.261 0.000 0.863 292 Q CB -0.069 28.422 28.738 -0.412 0.000 0.904 292 Q HN 0.960 nan 8.270 nan 0.000 0.422 293 G N 0.974 109.642 108.800 -0.220 0.000 2.469 293 G HA2 -0.247 3.613 3.960 -0.167 0.000 0.219 293 G HA3 -0.247 3.613 3.960 -0.167 0.000 0.219 293 G C 1.341 176.236 174.900 -0.008 0.000 1.150 293 G CA 0.912 45.925 45.100 -0.145 0.000 0.763 293 G HN 0.295 nan 8.290 nan 0.000 0.561 294 I N 1.975 122.573 120.570 0.046 0.000 2.277 294 I HA -0.106 3.964 4.170 -0.167 0.000 0.243 294 I C 3.179 179.369 176.117 0.122 0.000 1.094 294 I CA 1.635 62.992 61.300 0.095 0.000 1.393 294 I CB -1.213 36.860 38.000 0.122 0.000 1.078 294 I HN 0.360 nan 8.210 nan 0.000 0.417 295 S N 1.308 117.081 115.700 0.121 0.000 2.400 295 S HA -0.188 4.181 4.470 -0.167 0.000 0.232 295 S C 2.009 176.789 174.600 0.299 0.000 1.025 295 S CA 1.117 59.420 58.200 0.173 0.000 0.993 295 S CB -0.841 62.455 63.200 0.159 0.000 0.808 295 S HN 0.234 nan 8.310 nan 0.000 0.478 296 F N 1.531 121.497 119.950 0.026 0.000 2.206 296 F HA 0.210 4.756 4.527 0.031 0.000 0.298 296 F C 2.126 177.940 175.800 0.023 0.000 1.090 296 F CA -0.113 57.899 58.000 0.021 0.000 1.323 296 F CB -1.129 37.880 39.000 0.017 0.000 1.028 296 F HN 0.266 nan 8.300 nan 0.000 0.492 297 L N -0.239 121.119 121.223 0.225 0.000 2.017 297 L HA -0.164 4.076 4.340 -0.167 0.000 0.208 297 L C 2.052 178.983 176.870 0.102 0.000 1.073 297 L CA 1.700 56.620 54.840 0.133 0.000 0.745 297 L CB -1.200 40.925 42.059 0.109 0.000 0.894 297 L HN 0.018 nan 8.230 nan 0.000 0.432 298 L N 0.164 121.452 121.223 0.107 0.000 2.046 298 L HA -0.102 4.137 4.340 -0.167 0.000 0.208 298 L C 2.680 179.589 176.870 0.065 0.000 1.077 298 L CA 2.001 56.893 54.840 0.086 0.000 0.747 298 L CB -1.540 40.573 42.059 0.090 0.000 0.896 298 L HN 0.412 nan 8.230 nan 0.000 0.432 299 A N -0.998 121.860 122.820 0.063 0.000 1.902 299 A HA -0.205 4.015 4.320 -0.167 0.000 0.217 299 A C 2.037 179.623 177.584 0.004 0.000 1.181 299 A CA 1.835 53.883 52.037 0.018 0.000 0.623 299 A CB -0.614 18.373 19.000 -0.022 0.000 0.818 299 A HN 0.398 nan 8.150 nan 0.000 0.443 300 D N -0.576 119.832 120.400 0.014 0.000 2.144 300 D HA -0.104 4.436 4.640 -0.167 0.000 0.200 300 D C 2.009 178.325 176.300 0.027 0.000 0.978 300 D CA 1.153 55.161 54.000 0.013 0.000 0.833 300 D CB -0.317 40.496 40.800 0.021 0.000 0.961 300 D HN 0.473 nan 8.370 nan 0.000 0.470 301 M N 0.378 120.000 119.600 0.036 0.000 2.086 301 M HA -0.153 4.227 4.480 -0.167 0.000 0.261 301 M C 2.270 178.591 176.300 0.035 0.000 1.067 301 M CA 1.568 56.889 55.300 0.035 0.000 1.116 301 M CB -0.133 32.495 32.600 0.047 0.000 1.348 301 M HN -0.016 nan 8.290 nan 0.000 0.407 302 A N -0.183 122.657 122.820 0.034 0.000 1.930 302 A HA -0.201 4.019 4.320 -0.167 0.000 0.217 302 A C 2.153 179.751 177.584 0.024 0.000 1.175 302 A CA 1.614 53.669 52.037 0.030 0.000 0.627 302 A CB -0.681 18.333 19.000 0.024 0.000 0.815 302 A HN 0.529 nan 8.150 nan 0.000 0.443 303 M N -0.245 119.366 119.600 0.019 0.000 2.073 303 M HA -0.245 4.135 4.480 -0.167 0.000 0.258 303 M C 2.037 178.373 176.300 0.060 0.000 1.070 303 M CA 2.210 57.521 55.300 0.019 0.000 1.103 303 M CB -0.231 32.375 32.600 0.009 0.000 1.321 303 M HN 0.375 nan 8.290 nan 0.000 0.405 304 K N -0.779 119.671 120.400 0.084 0.000 2.097 304 K HA -0.129 4.091 4.320 -0.167 0.000 0.206 304 K C 1.770 178.444 176.600 0.124 0.000 1.049 304 K CA 1.567 57.940 56.287 0.142 0.000 0.933 304 K CB -0.397 32.132 32.500 0.048 0.000 0.717 304 K HN 0.267 nan 8.250 nan 0.000 0.442 305 V N 2.080 122.033 119.914 0.066 0.000 2.295 305 V HA -0.226 3.794 4.120 -0.167 0.000 0.246 305 V C 2.238 178.374 176.094 0.070 0.000 1.049 305 V CA 1.761 64.098 62.300 0.061 0.000 1.024 305 V CB -0.382 31.472 31.823 0.053 0.000 0.648 305 V HN 0.285 nan 8.190 nan 0.000 0.447 306 E N -0.168 120.059 120.200 0.045 0.000 2.085 306 E HA -0.190 4.060 4.350 -0.167 0.000 0.194 306 E C 2.130 178.734 176.600 0.006 0.000 0.994 306 E CA 1.037 57.440 56.400 0.006 0.000 0.801 306 E CB -0.409 29.276 29.700 -0.024 0.000 0.743 306 E HN 0.340 nan 8.360 nan 0.000 0.453 307 L N 0.714 121.973 121.223 0.060 0.000 2.027 307 L HA -0.074 4.166 4.340 -0.167 0.000 0.206 307 L C 2.350 179.285 176.870 0.108 0.000 1.074 307 L CA 1.750 56.615 54.840 0.042 0.000 0.745 307 L CB -1.368 40.708 42.059 0.029 0.000 0.898 307 L HN 0.038 nan 8.230 nan 0.000 0.433 308 A N -0.744 122.250 122.820 0.290 0.000 1.933 308 A HA -0.244 3.976 4.320 -0.167 0.000 0.218 308 A C 2.530 180.190 177.584 0.127 0.000 1.175 308 A CA 1.763 53.986 52.037 0.310 0.000 0.628 308 A CB -0.549 18.583 19.000 0.220 0.000 0.814 308 A HN 0.392 nan 8.150 nan 0.000 0.444 309 R N -0.923 119.584 120.500 0.012 0.000 2.081 309 R HA -0.112 4.127 4.340 -0.167 0.000 0.235 309 R C 1.838 177.850 176.300 -0.480 0.000 1.131 309 R CA 1.485 57.424 56.100 -0.267 0.000 0.960 309 R CB -0.386 29.840 30.300 -0.123 0.000 0.856 309 R HN 0.359 nan 8.270 nan 0.000 0.436 310 L N 1.077 122.181 121.223 -0.198 0.000 2.012 310 L HA -0.188 4.052 4.340 -0.167 0.000 0.210 310 L C 2.666 179.477 176.870 -0.097 0.000 1.073 310 L CA 2.278 57.046 54.840 -0.120 0.000 0.748 310 L CB -0.958 41.064 42.059 -0.063 0.000 0.891 310 L HN 0.379 nan 8.230 nan 0.000 0.431 311 S N -0.702 114.971 115.700 -0.045 0.000 2.370 311 S HA -0.274 4.096 4.470 -0.167 0.000 0.226 311 S C 2.138 176.797 174.600 0.098 0.000 1.033 311 S CA 1.541 59.765 58.200 0.039 0.000 1.011 311 S CB -1.106 62.146 63.200 0.086 0.000 0.852 311 S HN 0.565 nan 8.310 nan 0.000 0.457 312 Y N 1.448 121.801 120.300 0.088 0.000 2.337 312 Y HA 0.264 4.714 4.550 -0.168 0.000 0.293 312 Y C 2.271 178.221 175.900 0.083 0.000 1.123 312 Y CA 0.715 58.863 58.100 0.079 0.000 1.201 312 Y CB -1.063 37.436 38.460 0.066 0.000 1.011 312 Y HN 0.243 nan 8.280 nan 0.000 0.545 313 Q N 0.292 120.027 119.800 -0.108 0.000 2.084 313 Q HA -0.201 4.039 4.340 -0.167 0.000 0.202 313 Q C 2.351 178.402 176.000 0.085 0.000 0.978 313 Q CA 1.870 57.667 55.803 -0.009 0.000 0.844 313 Q CB -0.213 28.444 28.738 -0.135 0.000 0.898 313 Q HN 0.384 nan 8.270 nan 0.000 0.426 314 R N 0.863 121.382 120.500 0.031 0.000 2.073 314 R HA -0.108 4.132 4.340 -0.167 0.000 0.234 314 R C 1.966 178.292 176.300 0.042 0.000 1.134 314 R CA 1.719 57.812 56.100 -0.013 0.000 0.952 314 R CB -0.682 29.547 30.300 -0.119 0.000 0.850 314 R HN 0.247 nan 8.270 nan 0.000 0.433 315 A N -0.006 122.881 122.820 0.110 0.000 1.930 315 A HA 0.041 4.261 4.320 -0.167 0.000 0.217 315 A C 2.325 180.005 177.584 0.160 0.000 1.175 315 A CA 1.591 53.735 52.037 0.179 0.000 0.627 315 A CB -0.893 18.234 19.000 0.211 0.000 0.815 315 A HN 0.493 nan 8.150 nan 0.000 0.443 316 A N -1.417 121.511 122.820 0.181 0.000 1.872 316 A HA -0.103 4.117 4.320 -0.167 0.000 0.214 316 A C 1.986 179.656 177.584 0.145 0.000 1.187 316 A CA 1.445 53.577 52.037 0.158 0.000 0.614 316 A CB -0.961 18.165 19.000 0.210 0.000 0.826 316 A HN 0.847 nan 8.150 nan 0.000 0.442 317 W N 1.130 122.428 121.300 -0.004 0.000 2.342 317 W HA -0.211 4.349 4.660 -0.167 0.000 0.297 317 W C 1.914 178.410 176.519 -0.038 0.000 1.213 317 W CA 2.154 59.475 57.345 -0.040 0.000 1.251 317 W CB -0.117 29.286 29.460 -0.096 0.000 1.136 317 W HN 0.414 nan 8.180 nan 0.000 0.526 318 E N 0.564 120.724 120.200 -0.066 0.000 2.038 318 E HA -0.269 3.981 4.350 -0.167 0.000 0.195 318 E C 1.997 178.472 176.600 -0.208 0.000 1.000 318 E CA 2.158 58.436 56.400 -0.203 0.000 0.803 318 E CB -0.850 28.884 29.700 0.058 0.000 0.750 318 E HN 0.310 nan 8.360 nan 0.000 0.448 319 I N 0.785 121.306 120.570 -0.081 0.000 2.315 319 I HA -0.181 3.889 4.170 -0.167 0.000 0.248 319 I C 1.254 177.308 176.117 -0.105 0.000 1.117 319 I CA 1.475 62.738 61.300 -0.062 0.000 1.404 319 I CB -0.302 37.693 38.000 -0.008 0.000 1.071 319 I HN 0.043 nan 8.210 nan 0.000 0.419 320 D N -0.122 120.202 120.400 -0.126 0.000 2.218 320 D HA -0.107 4.433 4.640 -0.167 0.000 0.204 320 D C 2.157 178.321 176.300 -0.226 0.000 0.976 320 D CA 1.080 55.006 54.000 -0.124 0.000 0.853 320 D CB -0.028 40.728 40.800 -0.073 0.000 0.939 320 D HN 0.271 nan 8.370 nan 0.000 0.481 321 S N -1.083 114.378 115.700 -0.399 0.000 2.603 321 S HA 0.231 4.600 4.470 -0.167 0.000 0.220 321 S C 1.350 175.790 174.600 -0.266 0.000 0.967 321 S CA 0.545 58.466 58.200 -0.465 0.000 0.920 321 S CB 0.457 63.135 63.200 -0.870 0.000 0.773 321 S HN 0.429 nan 8.310 nan 0.000 0.529 322 G N 2.121 110.812 108.800 -0.181 0.000 2.182 322 G HA2 -0.236 3.623 3.960 -0.167 0.000 0.248 322 G HA3 -0.236 3.623 3.960 -0.167 0.000 0.248 322 G C -0.173 174.677 174.900 -0.084 0.000 1.042 322 G CA -0.325 44.712 45.100 -0.104 0.000 0.775 322 G HN 0.455 nan 8.290 nan 0.000 0.501 323 R N -0.932 119.514 120.500 -0.089 0.000 2.750 323 R HA 0.565 4.804 4.340 -0.167 0.000 0.281 323 R C 0.429 176.729 176.300 0.001 0.000 0.972 323 R CA -1.155 54.920 56.100 -0.043 0.000 0.912 323 R CB 1.579 31.849 30.300 -0.051 0.000 1.187 323 R HN 0.231 nan 8.270 nan 0.000 0.464 324 R N 2.098 122.613 120.500 0.025 0.000 2.502 324 R HA -0.054 4.186 4.340 -0.167 0.000 0.292 324 R C 0.394 176.756 176.300 0.103 0.000 0.998 324 R CA 0.304 56.436 56.100 0.052 0.000 1.056 324 R CB 0.357 30.686 30.300 0.049 0.000 0.939 324 R HN 0.687 nan 8.270 nan 0.000 0.411 325 N N 2.664 121.439 118.700 0.125 0.000 2.234 325 N HA -0.021 4.619 4.740 -0.167 0.000 0.227 325 N C 0.213 175.847 175.510 0.207 0.000 1.151 325 N CA -0.198 52.980 53.050 0.213 0.000 0.865 325 N CB 0.498 39.095 38.487 0.183 0.000 1.066 325 N HN 0.470 nan 8.380 nan 0.000 0.515 326 T N 0.547 115.195 114.554 0.155 0.000 2.620 326 T HA -0.273 3.977 4.350 -0.167 0.000 0.267 326 T C 1.275 176.059 174.700 0.140 0.000 1.044 326 T CA 2.001 64.183 62.100 0.137 0.000 1.161 326 T CB -0.636 68.306 68.868 0.124 0.000 0.862 326 T HN 0.427 nan 8.240 nan 0.000 0.438 327 Y N 0.932 121.226 120.300 -0.010 0.000 2.097 327 Y HA -0.255 4.195 4.550 -0.167 0.000 0.282 327 Y C 2.205 178.046 175.900 -0.098 0.000 1.152 327 Y CA 1.263 59.300 58.100 -0.104 0.000 1.136 327 Y CB -0.719 37.596 38.460 -0.240 0.000 0.975 327 Y HN 0.266 nan 8.280 nan 0.000 0.498 328 Y N -0.281 120.037 120.300 0.029 0.000 2.242 328 Y HA -0.083 4.367 4.550 -0.168 0.000 0.291 328 Y C 2.685 178.572 175.900 -0.023 0.000 1.137 328 Y CA 1.108 59.174 58.100 -0.055 0.000 1.181 328 Y CB -1.210 37.306 38.460 0.094 0.000 0.989 328 Y HN 0.244 nan 8.280 nan 0.000 0.527 329 A N -0.925 122.002 122.820 0.178 0.000 1.877 329 A HA -0.227 3.992 4.320 -0.167 0.000 0.216 329 A C 2.503 180.119 177.584 0.054 0.000 1.186 329 A CA 2.045 54.154 52.037 0.119 0.000 0.620 329 A CB -1.197 17.867 19.000 0.107 0.000 0.822 329 A HN 0.381 nan 8.150 nan 0.000 0.443 330 S N -0.670 115.040 115.700 0.016 0.000 2.399 330 S HA -0.078 4.291 4.470 -0.167 0.000 0.231 330 S C 1.854 176.435 174.600 -0.031 0.000 1.022 330 S CA 1.295 59.483 58.200 -0.020 0.000 0.983 330 S CB -0.523 62.666 63.200 -0.018 0.000 0.803 330 S HN 0.483 nan 8.310 nan 0.000 0.480 331 I N 1.198 121.727 120.570 -0.067 0.000 2.353 331 I HA -0.072 3.998 4.170 -0.167 0.000 0.248 331 I C 2.753 178.903 176.117 0.054 0.000 1.119 331 I CA 0.946 62.209 61.300 -0.060 0.000 1.417 331 I CB -0.488 37.406 38.000 -0.177 0.000 1.078 331 I HN 0.372 nan 8.210 nan 0.000 0.421 332 A N 0.682 123.552 122.820 0.084 0.000 1.855 332 A HA -0.206 4.013 4.320 -0.167 0.000 0.215 332 A C 2.393 180.054 177.584 0.128 0.000 1.191 332 A CA 1.419 53.546 52.037 0.150 0.000 0.613 332 A CB -0.489 18.620 19.000 0.181 0.000 0.829 332 A HN 0.153 nan 8.150 nan 0.000 0.442 333 K N 0.107 120.551 120.400 0.073 0.000 2.020 333 K HA -0.175 4.045 4.320 -0.167 0.000 0.212 333 K C 2.215 178.837 176.600 0.036 0.000 1.050 333 K CA 1.730 58.038 56.287 0.035 0.000 0.929 333 K CB -0.647 31.840 32.500 -0.021 0.000 0.714 333 K HN 0.374 nan 8.250 nan 0.000 0.443 334 A N 0.105 122.948 122.820 0.039 0.000 1.858 334 A HA -0.214 4.006 4.320 -0.167 0.000 0.216 334 A C 2.247 179.873 177.584 0.070 0.000 1.190 334 A CA 1.691 53.754 52.037 0.043 0.000 0.617 334 A CB -0.986 18.035 19.000 0.036 0.000 0.827 334 A HN 0.492 nan 8.150 nan 0.000 0.443 335 Y N 0.456 120.752 120.300 -0.007 0.000 2.163 335 Y HA -0.033 4.415 4.550 -0.169 0.000 0.288 335 Y C 2.736 178.636 175.900 -0.000 0.000 1.136 335 Y CA 1.182 59.280 58.100 -0.003 0.000 1.147 335 Y CB -0.657 37.802 38.460 -0.002 0.000 0.987 335 Y HN 0.309 nan 8.280 nan 0.000 0.509 336 A N 0.456 123.264 122.820 -0.021 0.000 1.908 336 A HA -0.177 4.042 4.320 -0.167 0.000 0.218 336 A C 2.435 179.910 177.584 -0.182 0.000 1.181 336 A CA 2.161 54.135 52.037 -0.106 0.000 0.627 336 A CB -1.548 17.453 19.000 0.001 0.000 0.818 336 A HN 0.595 nan 8.150 nan 0.000 0.445 337 A N -0.203 122.556 122.820 -0.101 0.000 1.902 337 A HA -0.190 4.030 4.320 -0.167 0.000 0.217 337 A C 1.795 179.336 177.584 -0.071 0.000 1.181 337 A CA 1.943 53.955 52.037 -0.042 0.000 0.623 337 A CB -0.534 18.502 19.000 0.059 0.000 0.818 337 A HN 0.478 nan 8.150 nan 0.000 0.443 338 D N -0.034 120.292 120.400 -0.123 0.000 2.123 338 D HA -0.098 4.441 4.640 -0.167 0.000 0.200 338 D C 1.803 177.993 176.300 -0.184 0.000 0.976 338 D CA 1.709 55.632 54.000 -0.129 0.000 0.831 338 D CB -0.350 40.381 40.800 -0.116 0.000 0.974 338 D HN 0.663 nan 8.370 nan 0.000 0.469 339 I N -1.591 118.783 120.570 -0.327 0.000 3.251 339 I HA 0.205 4.274 4.170 -0.167 0.000 0.277 339 I C 1.998 178.009 176.117 -0.177 0.000 1.268 339 I CA 0.362 61.490 61.300 -0.286 0.000 1.449 339 I CB -0.324 37.403 38.000 -0.456 0.000 1.083 339 I HN -0.177 nan 8.210 nan 0.000 0.464 340 A N 1.558 124.275 122.820 -0.172 0.000 1.930 340 A HA -0.151 4.069 4.320 -0.167 0.000 0.217 340 A C 2.025 179.564 177.584 -0.076 0.000 1.175 340 A CA 2.027 53.984 52.037 -0.134 0.000 0.627 340 A CB -1.056 17.822 19.000 -0.204 0.000 0.815 340 A HN 0.549 nan 8.150 nan 0.000 0.443 341 N N -0.461 118.203 118.700 -0.061 0.000 2.216 341 N HA -0.103 4.536 4.740 -0.167 0.000 0.183 341 N C 1.964 177.454 175.510 -0.032 0.000 1.017 341 N CA 1.449 54.481 53.050 -0.030 0.000 0.861 341 N CB -0.178 38.299 38.487 -0.016 0.000 0.986 341 N HN 0.632 nan 8.380 nan 0.000 0.428 342 Q N -0.154 119.618 119.800 -0.047 0.000 2.083 342 Q HA -0.010 4.229 4.340 -0.167 0.000 0.198 342 Q C 1.677 177.664 176.000 -0.022 0.000 0.969 342 Q CA 0.826 56.609 55.803 -0.033 0.000 0.838 342 Q CB -0.017 28.695 28.738 -0.043 0.000 0.900 342 Q HN 0.272 nan 8.270 nan 0.000 0.436 343 L N 0.389 121.594 121.223 -0.032 0.000 2.093 343 L HA -0.132 4.107 4.340 -0.167 0.000 0.208 343 L C 2.336 179.200 176.870 -0.011 0.000 1.085 343 L CA 1.423 56.255 54.840 -0.014 0.000 0.755 343 L CB -0.592 41.455 42.059 -0.021 0.000 0.904 343 L HN 0.177 nan 8.230 nan 0.000 0.435 344 A N -1.565 121.240 122.820 -0.025 0.000 1.883 344 A HA -0.282 3.937 4.320 -0.167 0.000 0.217 344 A C 2.487 180.058 177.584 -0.022 0.000 1.186 344 A CA 2.521 54.539 52.037 -0.031 0.000 0.624 344 A CB -1.113 17.867 19.000 -0.032 0.000 0.822 344 A HN 0.388 nan 8.150 nan 0.000 0.444 345 T N -1.193 113.355 114.554 -0.010 0.000 2.904 345 T HA -0.090 4.160 4.350 -0.167 0.000 0.267 345 T C 1.394 176.102 174.700 0.013 0.000 1.059 345 T CA 1.563 63.664 62.100 0.002 0.000 1.137 345 T CB -0.478 68.393 68.868 0.005 0.000 0.879 345 T HN 0.411 nan 8.240 nan 0.000 0.467 346 D N 0.751 121.162 120.400 0.018 0.000 2.234 346 D HA 0.143 4.683 4.640 -0.167 0.000 0.205 346 D C 2.213 178.548 176.300 0.058 0.000 0.962 346 D CA 0.934 54.956 54.000 0.036 0.000 0.855 346 D CB -0.235 40.587 40.800 0.037 0.000 0.951 346 D HN 0.514 nan 8.370 nan 0.000 0.500 347 A N 0.508 123.357 122.820 0.048 0.000 1.897 347 A HA -0.093 4.127 4.320 -0.167 0.000 0.215 347 A C 2.447 180.083 177.584 0.086 0.000 1.181 347 A CA 0.857 52.944 52.037 0.083 0.000 0.620 347 A CB -0.627 18.391 19.000 0.031 0.000 0.821 347 A HN 0.122 nan 8.150 nan 0.000 0.443 348 V N -0.024 119.888 119.914 -0.003 0.000 2.490 348 V HA -0.270 3.749 4.120 -0.167 0.000 0.250 348 V C 2.718 178.838 176.094 0.043 0.000 1.061 348 V CA 2.309 64.591 62.300 -0.030 0.000 1.064 348 V CB -0.719 31.090 31.823 -0.023 0.000 0.670 348 V HN 0.676 nan 8.190 nan 0.000 0.461 349 Q N 0.486 120.318 119.800 0.053 0.000 2.050 349 Q HA -0.163 4.076 4.340 -0.167 0.000 0.202 349 Q C 2.253 178.295 176.000 0.071 0.000 0.980 349 Q CA 2.434 58.268 55.803 0.051 0.000 0.840 349 Q CB -0.608 28.155 28.738 0.042 0.000 0.898 349 Q HN 0.609 nan 8.270 nan 0.000 0.424 350 V N -1.190 118.787 119.914 0.105 0.000 2.626 350 V HA -0.100 3.920 4.120 -0.167 0.000 0.252 350 V C 1.675 177.790 176.094 0.035 0.000 1.067 350 V CA 1.478 63.843 62.300 0.108 0.000 1.081 350 V CB -0.699 31.203 31.823 0.132 0.000 0.686 350 V HN 0.310 nan 8.190 nan 0.000 0.468 351 F N 2.033 121.823 119.950 -0.266 0.000 2.661 351 F HA 0.452 4.880 4.527 -0.165 0.000 0.298 351 F C 1.998 177.563 175.800 -0.392 0.000 1.137 351 F CA 0.869 58.456 58.000 -0.688 0.000 1.454 351 F CB -0.597 37.993 39.000 -0.685 0.000 1.103 351 F HN 0.533 nan 8.300 nan 0.000 0.577 352 G N 0.488 109.285 108.800 -0.006 0.000 2.582 352 G HA2 -0.359 3.501 3.960 -0.167 0.000 0.288 352 G HA3 -0.359 3.501 3.960 -0.167 0.000 0.288 352 G C 1.417 176.308 174.900 -0.015 0.000 1.247 352 G CA 0.024 45.127 45.100 0.004 0.000 0.972 352 G HN 0.545 nan 8.290 nan 0.000 0.557 353 G N -0.214 108.578 108.800 -0.014 0.000 2.503 353 G HA2 -0.277 3.583 3.960 -0.167 0.000 0.221 353 G HA3 -0.277 3.583 3.960 -0.167 0.000 0.221 353 G C 1.551 176.446 174.900 -0.009 0.000 1.131 353 G CA 1.702 46.803 45.100 0.001 0.000 0.756 353 G HN 0.856 nan 8.290 nan 0.000 0.572 354 N N 0.359 118.974 118.700 -0.142 0.000 2.309 354 N HA -0.035 4.605 4.740 -0.167 0.000 0.182 354 N C 2.345 177.640 175.510 -0.358 0.000 1.018 354 N CA 0.502 53.295 53.050 -0.429 0.000 0.876 354 N CB -0.163 37.739 38.487 -0.974 0.000 0.972 354 N HN 0.353 nan 8.380 nan 0.000 0.434 355 G N 0.295 108.987 108.800 -0.178 0.000 2.432 355 G HA2 -0.243 3.617 3.960 -0.167 0.000 0.219 355 G HA3 -0.243 3.617 3.960 -0.167 0.000 0.219 355 G C 1.102 175.983 174.900 -0.031 0.000 1.135 355 G CA 0.164 45.172 45.100 -0.154 0.000 0.767 355 G HN 0.292 nan 8.290 nan 0.000 0.550 356 F N 1.250 121.136 119.950 -0.106 0.000 2.780 356 F HA 0.275 4.702 4.527 -0.167 0.000 0.299 356 F C 0.967 176.747 175.800 -0.034 0.000 1.146 356 F CA -0.468 57.494 58.000 -0.063 0.000 1.428 356 F CB 0.128 39.102 39.000 -0.043 0.000 1.115 356 F HN 0.023 nan 8.300 nan 0.000 0.583 357 N N 0.044 118.761 118.700 0.027 0.000 2.473 357 N HA 0.003 4.643 4.740 -0.167 0.000 0.291 357 N C 0.755 176.285 175.510 0.033 0.000 1.083 357 N CA 0.190 53.260 53.050 0.033 0.000 0.951 357 N CB 1.738 40.322 38.487 0.161 0.000 1.164 357 N HN -0.081 nan 8.380 nan 0.000 0.480 358 T N 1.600 116.138 114.554 -0.027 0.000 3.051 358 T HA -0.022 4.227 4.350 -0.167 0.000 0.269 358 T C 0.919 175.603 174.700 -0.027 0.000 1.127 358 T CA 0.962 63.029 62.100 -0.055 0.000 1.107 358 T CB 0.044 68.866 68.868 -0.075 0.000 0.898 358 T HN 0.503 nan 8.240 nan 0.000 0.517 359 E N -0.156 120.061 120.200 0.028 0.000 2.479 359 E HA 0.090 4.340 4.350 -0.167 0.000 0.193 359 E C -0.538 175.893 176.600 -0.283 0.000 1.049 359 E CA 0.225 56.566 56.400 -0.097 0.000 0.870 359 E CB 0.304 29.936 29.700 -0.113 0.000 0.944 359 E HN 0.550 nan 8.360 nan 0.000 0.492 360 Y N 0.505 120.760 120.300 -0.074 0.000 2.487 360 Y HA 0.217 4.668 4.550 -0.165 0.000 0.337 360 Y C -1.393 174.378 175.900 -0.216 0.000 1.076 360 Y CA -2.399 55.624 58.100 -0.128 0.000 1.115 360 Y CB 1.182 39.536 38.460 -0.177 0.000 1.235 360 Y HN -0.170 nan 8.280 nan 0.000 0.468 361 P HA -0.071 nan 4.420 nan 0.000 0.241 361 P C 0.952 178.117 177.300 -0.225 0.000 1.191 361 P CA 0.883 63.890 63.100 -0.155 0.000 0.771 361 P CB 0.191 31.826 31.700 -0.108 0.000 0.929 362 V N -0.727 118.967 119.914 -0.367 0.000 2.535 362 V HA -0.147 3.872 4.120 -0.167 0.000 0.246 362 V C 2.363 178.325 176.094 -0.220 0.000 1.045 362 V CA 1.550 63.644 62.300 -0.343 0.000 1.058 362 V CB -1.739 29.740 31.823 -0.575 0.000 0.689 362 V HN 0.109 nan 8.190 nan 0.000 0.461 363 E N 2.203 122.284 120.200 -0.199 0.000 2.204 363 E HA -0.243 4.007 4.350 -0.167 0.000 0.195 363 E C 2.104 178.631 176.600 -0.121 0.000 0.990 363 E CA 1.818 58.131 56.400 -0.145 0.000 0.821 363 E CB -0.611 28.988 29.700 -0.168 0.000 0.750 363 E HN 0.704 nan 8.360 nan 0.000 0.477 364 K N 0.422 120.750 120.400 -0.121 0.000 2.057 364 K HA -0.149 4.071 4.320 -0.167 0.000 0.207 364 K C 1.842 178.393 176.600 -0.083 0.000 1.049 364 K CA 1.156 57.385 56.287 -0.096 0.000 0.931 364 K CB -0.127 32.319 32.500 -0.089 0.000 0.714 364 K HN 0.140 nan 8.250 nan 0.000 0.440 365 L N 1.351 122.516 121.223 -0.096 0.000 2.042 365 L HA -0.148 4.092 4.340 -0.167 0.000 0.210 365 L C 2.544 179.382 176.870 -0.054 0.000 1.076 365 L CA 1.723 56.516 54.840 -0.079 0.000 0.749 365 L CB -0.547 41.449 42.059 -0.104 0.000 0.893 365 L HN 0.363 nan 8.230 nan 0.000 0.432 366 M N -1.550 118.013 119.600 -0.062 0.000 2.229 366 M HA -0.205 4.174 4.480 -0.167 0.000 0.264 366 M C 2.367 178.646 176.300 -0.035 0.000 1.063 366 M CA 1.480 56.755 55.300 -0.041 0.000 1.114 366 M CB -0.016 32.560 32.600 -0.039 0.000 1.387 366 M HN 0.119 nan 8.290 nan 0.000 0.420 367 R N -0.047 120.423 120.500 -0.049 0.000 2.075 367 R HA -0.090 4.150 4.340 -0.167 0.000 0.226 367 R C 1.649 177.920 176.300 -0.048 0.000 1.114 367 R CA 1.489 57.558 56.100 -0.052 0.000 0.972 367 R CB -0.290 29.971 30.300 -0.065 0.000 0.869 367 R HN 0.408 nan 8.270 nan 0.000 0.437 368 D N 0.999 121.376 120.400 -0.039 0.000 2.078 368 D HA -0.125 4.414 4.640 -0.167 0.000 0.193 368 D C 1.856 178.172 176.300 0.028 0.000 0.990 368 D CA 1.580 55.563 54.000 -0.027 0.000 0.827 368 D CB -0.518 40.278 40.800 -0.007 0.000 0.975 368 D HN 0.171 nan 8.370 nan 0.000 0.451 369 A N 0.880 123.750 122.820 0.082 0.000 1.997 369 A HA -0.296 3.923 4.320 -0.167 0.000 0.221 369 A C 2.033 179.716 177.584 0.164 0.000 1.172 369 A CA 2.310 54.454 52.037 0.177 0.000 0.645 369 A CB -0.590 18.448 19.000 0.065 0.000 0.813 369 A HN 0.123 nan 8.150 nan 0.000 0.454 370 K N 0.415 120.844 120.400 0.049 0.000 2.103 370 K HA -0.163 4.057 4.320 -0.167 0.000 0.207 370 K C 1.392 177.990 176.600 -0.004 0.000 1.048 370 K CA 1.867 58.163 56.287 0.014 0.000 0.930 370 K CB -0.712 31.772 32.500 -0.026 0.000 0.716 370 K HN 0.617 nan 8.250 nan 0.000 0.444 371 I N -1.474 119.048 120.570 -0.082 0.000 2.614 371 I HA -0.144 3.925 4.170 -0.167 0.000 0.258 371 I C 1.557 177.679 176.117 0.007 0.000 1.189 371 I CA 1.142 62.353 61.300 -0.147 0.000 1.462 371 I CB -1.024 36.739 38.000 -0.396 0.000 1.092 371 I HN -0.017 nan 8.210 nan 0.000 0.442 372 Y N 1.302 121.664 120.300 0.103 0.000 2.333 372 Y HA -0.145 4.305 4.550 -0.167 0.000 0.290 372 Y C 2.422 178.370 175.900 0.079 0.000 1.144 372 Y CA 1.503 59.705 58.100 0.170 0.000 1.228 372 Y CB -0.576 37.936 38.460 0.087 0.000 0.985 372 Y HN 0.333 nan 8.280 nan 0.000 0.542 373 Q N -1.047 118.850 119.800 0.162 0.000 2.403 373 Q HA 0.109 4.349 4.340 -0.167 0.000 0.203 373 Q C 1.189 177.209 176.000 0.034 0.000 0.932 373 Q CA 0.416 56.263 55.803 0.072 0.000 0.945 373 Q CB 0.336 29.099 28.738 0.042 0.000 1.045 373 Q HN 0.547 nan 8.270 nan 0.000 0.511 374 I N -1.468 119.130 120.570 0.047 0.000 3.623 374 I HA 0.014 4.084 4.170 -0.167 0.000 0.253 374 I C 0.403 176.539 176.117 0.031 0.000 1.144 374 I CA -0.392 60.915 61.300 0.012 0.000 1.461 374 I CB 0.185 38.163 38.000 -0.036 0.000 1.575 374 I HN 0.055 nan 8.210 nan 0.000 0.445 375 Y N 2.797 123.022 120.300 -0.126 0.000 2.379 375 Y HA 0.210 4.659 4.550 -0.168 0.000 0.337 375 Y C 0.396 176.239 175.900 -0.096 0.000 1.238 375 Y CA -1.356 56.676 58.100 -0.113 0.000 1.405 375 Y CB 0.146 38.518 38.460 -0.146 0.000 1.310 375 Y HN 0.170 nan 8.280 nan 0.000 0.569 376 E N 2.198 122.152 120.200 -0.410 0.000 2.252 376 E HA -0.149 4.101 4.350 -0.167 0.000 0.218 376 E C 0.268 176.605 176.600 -0.439 0.000 1.253 376 E CA 1.549 57.632 56.400 -0.527 0.000 0.705 376 E CB -1.743 27.448 29.700 -0.847 0.000 1.172 376 E HN 1.643 nan 8.360 nan 0.000 0.369 377 G N 0.314 108.934 108.800 -0.300 0.000 3.292 377 G HA2 -0.157 3.703 3.960 -0.167 0.000 0.636 377 G HA3 -0.157 3.703 3.960 -0.167 0.000 0.636 377 G C 0.398 175.212 174.900 -0.143 0.000 1.069 377 G CA 0.455 45.414 45.100 -0.235 0.000 0.890 377 G HN 0.796 nan 8.290 nan 0.000 0.427 378 T N 0.042 114.546 114.554 -0.084 0.000 2.724 378 T HA 0.570 4.820 4.350 -0.167 0.000 0.324 378 T C 2.058 176.737 174.700 -0.034 0.000 1.071 378 T CA 0.782 62.856 62.100 -0.042 0.000 1.061 378 T CB 1.071 69.927 68.868 -0.021 0.000 0.990 378 T HN 2.041 nan 8.240 nan 0.000 0.543 379 A N 0.904 123.716 122.820 -0.014 0.000 1.883 379 A HA -0.141 4.078 4.320 -0.167 0.000 0.217 379 A C 2.469 180.050 177.584 -0.004 0.000 1.186 379 A CA 2.041 54.075 52.037 -0.005 0.000 0.624 379 A CB -1.178 17.824 19.000 0.003 0.000 0.822 379 A HN 0.866 nan 8.150 nan 0.000 0.444 380 Q N -0.682 119.117 119.800 -0.002 0.000 2.046 380 Q HA -0.049 4.190 4.340 -0.167 0.000 0.200 380 Q C 1.890 177.892 176.000 0.003 0.000 0.975 380 Q CA 1.426 57.231 55.803 0.004 0.000 0.836 380 Q CB -0.477 28.266 28.738 0.007 0.000 0.896 380 Q HN 0.606 nan 8.270 nan 0.000 0.428 381 I N 0.581 121.147 120.570 -0.007 0.000 2.264 381 I HA -0.286 3.784 4.170 -0.167 0.000 0.248 381 I C 2.065 178.174 176.117 -0.015 0.000 1.111 381 I CA 1.350 62.644 61.300 -0.011 0.000 1.382 381 I CB -0.349 37.633 38.000 -0.030 0.000 1.060 381 I HN 0.203 nan 8.210 nan 0.000 0.418 382 Q N 0.155 119.940 119.800 -0.026 0.000 2.124 382 Q HA -0.142 4.097 4.340 -0.167 0.000 0.202 382 Q C 2.333 178.333 176.000 -0.000 0.000 0.977 382 Q CA 1.224 57.013 55.803 -0.024 0.000 0.850 382 Q CB -0.377 28.345 28.738 -0.027 0.000 0.901 382 Q HN 0.486 nan 8.270 nan 0.000 0.429 383 R N 0.246 120.751 120.500 0.007 0.000 2.092 383 R HA 0.030 4.270 4.340 -0.167 0.000 0.231 383 R C 2.375 178.696 176.300 0.034 0.000 1.119 383 R CA 0.597 56.708 56.100 0.018 0.000 0.970 383 R CB -0.726 29.584 30.300 0.016 0.000 0.864 383 R HN 0.321 nan 8.270 nan 0.000 0.440 384 I N 0.953 121.542 120.570 0.033 0.000 2.179 384 I HA -0.266 3.804 4.170 -0.167 0.000 0.242 384 I C 2.321 178.475 176.117 0.062 0.000 1.088 384 I CA 1.396 62.723 61.300 0.046 0.000 1.357 384 I CB -0.252 37.772 38.000 0.041 0.000 1.051 384 I HN 0.016 nan 8.210 nan 0.000 0.409 385 I N 0.412 121.015 120.570 0.055 0.000 2.252 385 I HA -0.271 3.798 4.170 -0.167 0.000 0.245 385 I C 2.405 178.585 176.117 0.105 0.000 1.102 385 I CA 1.490 62.833 61.300 0.072 0.000 1.385 385 I CB -0.250 37.779 38.000 0.047 0.000 1.064 385 I HN 0.146 nan 8.210 nan 0.000 0.414 386 I N 0.912 121.536 120.570 0.090 0.000 2.252 386 I HA -0.250 3.819 4.170 -0.167 0.000 0.245 386 I C 2.826 179.066 176.117 0.206 0.000 1.102 386 I CA 1.265 62.645 61.300 0.134 0.000 1.385 386 I CB -0.478 37.544 38.000 0.036 0.000 1.064 386 I HN 0.162 nan 8.210 nan 0.000 0.414 387 A N 0.718 123.625 122.820 0.144 0.000 1.902 387 A HA -0.237 3.983 4.320 -0.167 0.000 0.217 387 A C 2.482 180.168 177.584 0.170 0.000 1.181 387 A CA 1.618 53.753 52.037 0.163 0.000 0.623 387 A CB -0.612 18.449 19.000 0.102 0.000 0.818 387 A HN 0.335 nan 8.150 nan 0.000 0.443 388 R N -0.574 120.006 120.500 0.132 0.000 2.075 388 R HA -0.112 4.128 4.340 -0.167 0.000 0.232 388 R C 1.818 178.181 176.300 0.105 0.000 1.126 388 R CA 1.487 57.650 56.100 0.105 0.000 0.963 388 R CB -0.174 30.182 30.300 0.093 0.000 0.858 388 R HN 0.478 nan 8.270 nan 0.000 0.435 389 E N -0.441 119.844 120.200 0.143 0.000 2.107 389 E HA -0.186 4.063 4.350 -0.167 0.000 0.191 389 E C 1.793 178.421 176.600 0.046 0.000 0.982 389 E CA 1.150 57.615 56.400 0.109 0.000 0.809 389 E CB -0.398 29.427 29.700 0.209 0.000 0.756 389 E HN 0.514 nan 8.360 nan 0.000 0.459 390 H N 1.041 120.163 119.070 0.086 0.000 2.256 390 H HA -0.027 4.430 4.556 -0.167 0.000 0.299 390 H C 2.169 177.594 175.328 0.162 0.000 1.071 390 H CA 1.847 57.948 56.048 0.088 0.000 1.280 390 H CB -0.474 29.408 29.762 0.199 0.000 1.370 390 H HN 0.016 nan 8.280 nan 0.000 0.490 391 I N 0.469 121.010 120.570 -0.048 0.000 2.194 391 I HA -0.243 3.826 4.170 -0.167 0.000 0.246 391 I C 2.729 178.859 176.117 0.022 0.000 1.093 391 I CA 1.536 62.796 61.300 -0.066 0.000 1.355 391 I CB -0.643 37.360 38.000 0.005 0.000 1.046 391 I HN 0.572 nan 8.210 nan 0.000 0.413 392 G N 0.227 109.031 108.800 0.007 0.000 2.517 392 G HA2 -0.288 3.571 3.960 -0.167 0.000 0.222 392 G HA3 -0.288 3.571 3.960 -0.167 0.000 0.222 392 G C 1.740 176.609 174.900 -0.053 0.000 1.109 392 G CA 0.708 45.802 45.100 -0.010 0.000 0.746 392 G HN 0.351 nan 8.290 nan 0.000 0.576 393 R N -1.213 119.223 120.500 -0.107 0.000 2.276 393 R HA 0.080 4.319 4.340 -0.167 0.000 0.203 393 R C 0.676 176.744 176.300 -0.385 0.000 1.017 393 R CA 0.296 56.242 56.100 -0.257 0.000 1.010 393 R CB -0.048 30.025 30.300 -0.379 0.000 0.900 393 R HN 0.477 nan 8.270 nan 0.000 0.469 394 Y N 0.012 120.212 120.300 -0.167 0.000 2.645 394 Y HA 0.255 4.705 4.550 -0.168 0.000 0.307 394 Y C -0.138 175.714 175.900 -0.081 0.000 1.151 394 Y CA -0.140 57.884 58.100 -0.126 0.000 1.291 394 Y CB 0.233 38.602 38.460 -0.152 0.000 1.135 394 Y HN -0.217 nan 8.280 nan 0.000 0.523 395 K N 0.000 120.389 120.400 -0.019 0.000 2.780 395 K HA 0.000 4.220 4.320 -0.167 0.000 0.191 395 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 395 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543