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 3pga_1_1 DATA FIRST_RESID 8 DATA SEQUENCE KLANVVILAT GGTIAGAGAS AANSATYQAA KVGVDKLIAG VPELADLANV DATA SEQUENCE RGEQVMQIAS ESITNDDLLK LGKRVAELAD SNDVDGIVIT HGTDTLEETA DATA SEQUENCE YFLDLTLNTD KPIVVVGSMR PGTAMSADGM LNLYNAVAVA SNKDSRGKGV DATA SEQUENCE LVTMNDEIQS GRDVSKSINI KTEAFKSAWG PLGMVVEGKS YWFRLPAKRH DATA SEQUENCE TVNSEFDIKQ ISSLPQVDIA YSYGNVTDTA YKALAQNGAK ALIHAGTGNG DATA SEQUENCE SVSSRLTPAL QTLRKTGTQI IRSSHVNQGG FVLRNAEQPD DKNDWVVAHD DATA SEQUENCE LNPEKARILV ELAMVKTQDS KELQRIFWEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.598 176.600 -0.003 0.000 0.988 8 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 8 K CB 0.000 32.500 32.500 0.000 0.000 1.064 9 L N 1.842 123.063 121.223 -0.003 0.000 2.468 9 L HA 0.632 4.972 4.340 0.000 0.000 0.254 9 L C 0.339 177.205 176.870 -0.007 0.000 1.171 9 L CA -0.802 54.034 54.840 -0.006 0.000 0.809 9 L CB 1.022 43.079 42.059 -0.005 0.000 1.155 9 L HN 0.668 nan 8.230 nan 0.000 0.473 10 A N 0.795 123.609 122.820 -0.011 0.000 2.286 10 A HA 0.378 4.698 4.320 0.000 0.000 0.286 10 A C -0.452 177.126 177.584 -0.009 0.000 1.097 10 A CA -0.639 51.392 52.037 -0.010 0.000 0.821 10 A CB 0.204 19.197 19.000 -0.012 0.000 1.076 10 A HN 0.752 nan 8.150 nan 0.000 0.490 11 N N 0.865 119.562 118.700 -0.006 0.000 2.485 11 N HA 0.387 5.127 4.740 0.000 0.000 0.243 11 N C -1.295 174.213 175.510 -0.003 0.000 0.987 11 N CA -0.046 53.003 53.050 -0.003 0.000 0.940 11 N CB 1.563 40.050 38.487 -0.001 0.000 1.122 11 N HN 0.289 nan 8.380 nan 0.000 0.509 12 V N 2.047 121.958 119.914 -0.004 0.000 2.459 12 V HA 0.342 4.462 4.120 0.000 0.000 0.295 12 V C -0.000 176.095 176.094 0.002 0.000 1.029 12 V CA -0.887 61.411 62.300 -0.003 0.000 0.874 12 V CB 2.373 34.189 31.823 -0.013 0.000 0.985 12 V HN 0.282 nan 8.190 nan 0.000 0.438 13 V N 6.924 126.841 119.914 0.006 0.000 2.435 13 V HA 0.580 4.700 4.120 0.000 0.000 0.290 13 V C -0.293 175.808 176.094 0.013 0.000 1.030 13 V CA -0.376 61.930 62.300 0.010 0.000 0.881 13 V CB 1.555 33.385 31.823 0.011 0.000 0.983 13 V HN 0.745 nan 8.190 nan 0.000 0.445 14 I N 7.471 128.050 120.570 0.015 0.000 2.315 14 I HA 0.340 4.510 4.170 0.000 0.000 0.291 14 I C -0.335 175.795 176.117 0.022 0.000 1.006 14 I CA -0.252 61.059 61.300 0.019 0.000 1.265 14 I CB 1.267 39.279 38.000 0.020 0.000 1.387 14 I HN 0.407 nan 8.210 nan 0.000 0.475 15 L N 6.934 128.174 121.223 0.028 0.000 2.255 15 L HA 0.525 4.865 4.340 0.000 0.000 0.289 15 L C 0.466 177.354 176.870 0.030 0.000 1.046 15 L CA -0.465 54.393 54.840 0.029 0.000 0.816 15 L CB 1.115 43.197 42.059 0.038 0.000 1.197 15 L HN 0.636 nan 8.230 nan 0.000 0.427 16 A N 1.890 124.722 122.820 0.019 0.000 2.363 16 A HA 0.495 4.815 4.320 0.000 0.000 0.270 16 A C 0.863 178.447 177.584 -0.001 0.000 1.121 16 A CA -0.064 51.981 52.037 0.014 0.000 0.800 16 A CB 0.479 19.484 19.000 0.009 0.000 1.052 16 A HN 0.810 nan 8.150 nan 0.000 0.493 17 T N -0.824 113.718 114.554 -0.019 0.000 3.043 17 T HA 0.540 4.890 4.350 0.000 0.000 0.272 17 T C 0.864 175.512 174.700 -0.086 0.000 0.990 17 T CA 0.977 63.041 62.100 -0.060 0.000 0.897 17 T CB -0.304 68.501 68.868 -0.104 0.000 1.111 17 T HN 2.495 nan 8.240 nan 0.000 0.529 18 G N -0.295 108.471 108.800 -0.057 0.000 2.337 18 G HA2 0.409 4.369 3.960 0.000 0.000 0.197 18 G HA3 0.409 4.369 3.960 0.000 0.000 0.197 18 G C 0.248 175.128 174.900 -0.033 0.000 1.238 18 G CA 0.120 45.192 45.100 -0.047 0.000 1.119 18 G HN 1.434 nan 8.290 nan 0.000 0.514 19 G N -2.819 105.969 108.800 -0.021 0.000 3.432 19 G HA2 0.404 4.364 3.960 0.000 0.000 0.188 19 G HA3 0.404 4.364 3.960 0.000 0.000 0.188 19 G C 1.039 175.956 174.900 0.028 0.000 2.301 19 G CA 1.493 46.604 45.100 0.017 0.000 1.337 19 G HN 2.697 nan 8.290 nan 0.000 0.406 20 T N 0.578 115.147 114.554 0.025 0.000 3.886 20 T HA -0.264 4.086 4.350 0.000 0.000 0.371 20 T C 1.285 176.009 174.700 0.040 0.000 0.760 20 T CA 1.843 63.963 62.100 0.034 0.000 1.966 20 T CB -2.049 66.833 68.868 0.024 0.000 1.793 20 T HN 1.855 nan 8.240 nan 0.000 0.798 21 I N -2.345 118.252 120.570 0.045 0.000 3.172 21 I HA 0.678 4.848 4.170 0.000 0.000 0.278 21 I C 1.074 177.221 176.117 0.050 0.000 1.174 21 I CA 0.180 61.508 61.300 0.048 0.000 1.445 21 I CB 0.219 38.248 38.000 0.049 0.000 1.175 21 I HN 0.485 nan 8.210 nan 0.000 0.447 22 A N 0.903 123.757 122.820 0.056 0.000 2.288 22 A HA 0.821 5.141 4.320 0.000 0.000 0.328 22 A C 0.295 177.918 177.584 0.066 0.000 1.123 22 A CA -0.092 51.980 52.037 0.058 0.000 0.861 22 A CB 0.596 19.635 19.000 0.065 0.000 1.272 22 A HN 0.382 nan 8.150 nan 0.000 0.490 23 G N -1.502 107.328 108.800 0.050 0.000 2.849 23 G HA2 0.578 4.538 3.960 0.000 0.000 0.174 23 G HA3 0.578 4.538 3.960 0.000 0.000 0.174 23 G C 0.489 175.398 174.900 0.014 0.000 1.370 23 G CA 0.501 45.623 45.100 0.037 0.000 1.040 23 G HN 1.377 nan 8.290 nan 0.000 0.582 24 A N -2.783 119.990 122.820 -0.079 0.000 1.949 24 A HA 0.814 5.134 4.320 0.000 0.000 0.200 24 A C 1.006 178.501 177.584 -0.148 0.000 2.254 24 A CA 1.449 53.370 52.037 -0.193 0.000 1.206 24 A CB -0.077 18.573 19.000 -0.582 0.000 1.110 24 A HN 2.347 nan 8.150 nan 0.000 0.628 25 G N -2.158 106.544 108.800 -0.163 0.000 2.288 25 G HA2 0.495 4.455 3.960 0.000 0.000 0.227 25 G HA3 0.495 4.455 3.960 0.000 0.000 0.227 25 G C 0.852 175.685 174.900 -0.111 0.000 1.339 25 G CA 0.587 45.622 45.100 -0.109 0.000 1.057 25 G HN 1.459 nan 8.290 nan 0.000 0.470 26 A N -0.470 122.301 122.820 -0.082 0.000 2.279 26 A HA 0.360 4.680 4.320 0.000 0.000 0.190 26 A C 2.464 180.003 177.584 -0.075 0.000 1.210 26 A CA 3.316 55.314 52.037 -0.065 0.000 0.768 26 A CB -1.159 17.813 19.000 -0.046 0.000 0.887 26 A HN 1.547 nan 8.150 nan 0.000 0.530 27 S N -1.291 114.375 115.700 -0.058 0.000 2.528 27 S HA 0.271 4.741 4.470 0.000 0.000 0.219 27 S C 1.940 176.498 174.600 -0.071 0.000 0.985 27 S CA 0.814 58.985 58.200 -0.049 0.000 0.914 27 S CB -0.509 62.678 63.200 -0.022 0.000 0.776 27 S HN 0.831 nan 8.310 nan 0.000 0.526 28 A N 1.369 124.133 122.820 -0.094 0.000 1.971 28 A HA -0.140 4.180 4.320 0.000 0.000 0.222 28 A C 2.222 179.615 177.584 -0.317 0.000 1.182 28 A CA 2.088 54.050 52.037 -0.124 0.000 0.649 28 A CB -0.905 18.021 19.000 -0.124 0.000 0.818 28 A HN 0.613 nan 8.150 nan 0.000 0.458 29 A N -1.239 121.327 122.820 -0.423 0.000 1.924 29 A HA 0.025 4.345 4.320 0.000 0.000 0.211 29 A C 1.755 179.200 177.584 -0.231 0.000 1.198 29 A CA 0.973 52.620 52.037 -0.649 0.000 0.657 29 A CB -0.232 18.527 19.000 -0.402 0.000 0.852 29 A HN 0.484 nan 8.150 nan 0.000 0.454 30 N N 1.117 119.755 118.700 -0.103 0.000 2.461 30 N HA 0.007 4.747 4.740 0.000 0.000 0.188 30 N C 0.099 175.627 175.510 0.031 0.000 1.134 30 N CA 0.609 53.651 53.050 -0.012 0.000 0.878 30 N CB 0.018 38.493 38.487 -0.020 0.000 0.972 30 N HN 0.541 nan 8.380 nan 0.000 0.456 31 S N -0.420 115.311 115.700 0.050 0.000 2.592 31 S HA 0.410 4.880 4.470 0.000 0.000 0.271 31 S C 1.286 175.954 174.600 0.113 0.000 1.326 31 S CA -0.556 57.692 58.200 0.079 0.000 1.024 31 S CB 1.917 65.170 63.200 0.088 0.000 0.921 31 S HN 0.175 nan 8.310 nan 0.000 0.527 32 A N 1.723 124.589 122.820 0.076 0.000 2.119 32 A HA 0.081 4.401 4.320 0.000 0.000 0.216 32 A C 2.037 179.656 177.584 0.058 0.000 1.152 32 A CA 1.073 53.146 52.037 0.060 0.000 0.708 32 A CB -1.197 17.825 19.000 0.038 0.000 0.805 32 A HN 0.818 nan 8.150 nan 0.000 0.460 33 T N -1.719 112.879 114.554 0.075 0.000 2.737 33 T HA -0.122 4.228 4.350 0.000 0.000 0.265 33 T C 1.786 176.538 174.700 0.087 0.000 1.038 33 T CA 1.737 63.879 62.100 0.070 0.000 1.144 33 T CB -0.333 68.579 68.868 0.075 0.000 0.866 33 T HN 0.586 nan 8.240 nan 0.000 0.434 34 Y N 0.981 121.287 120.300 0.009 0.000 2.269 34 Y HA 0.069 4.619 4.550 -0.000 0.000 0.294 34 Y C 2.636 178.540 175.900 0.007 0.000 1.120 34 Y CA 0.940 59.046 58.100 0.009 0.000 1.159 34 Y CB -0.048 38.418 38.460 0.010 0.000 1.024 34 Y HN -0.003 nan 8.280 nan 0.000 0.532 35 Q N 0.219 120.117 119.800 0.163 0.000 2.224 35 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 35 Q C 1.644 177.640 176.000 -0.006 0.000 0.970 35 Q CA 1.380 57.235 55.803 0.088 0.000 0.865 35 Q CB -0.198 28.603 28.738 0.106 0.000 0.922 35 Q HN 0.489 nan 8.270 nan 0.000 0.445 36 A N -1.170 121.642 122.820 -0.013 0.000 2.390 36 A HA 0.610 4.930 4.320 0.000 0.000 0.232 36 A C 0.626 178.173 177.584 -0.062 0.000 1.233 36 A CA 0.266 52.286 52.037 -0.028 0.000 0.907 36 A CB -0.062 18.934 19.000 -0.007 0.000 0.967 36 A HN 0.252 nan 8.150 nan 0.000 0.512 37 A N 0.792 123.543 122.820 -0.115 0.000 2.524 37 A HA 0.354 4.674 4.320 0.000 0.000 0.250 37 A C 0.439 177.928 177.584 -0.158 0.000 1.078 37 A CA -0.067 51.880 52.037 -0.151 0.000 0.761 37 A CB -0.187 18.652 19.000 -0.269 0.000 1.012 37 A HN 0.424 nan 8.150 nan 0.000 0.500 38 K N 2.875 123.214 120.400 -0.101 0.000 2.416 38 K HA 0.278 4.598 4.320 0.000 0.000 0.283 38 K C 0.411 176.956 176.600 -0.092 0.000 1.037 38 K CA -0.222 56.016 56.287 -0.080 0.000 0.995 38 K CB 0.027 32.497 32.500 -0.050 0.000 0.938 38 K HN 0.773 nan 8.250 nan 0.000 0.475 39 V N 1.773 121.636 119.914 -0.086 0.000 3.005 39 V HA 0.220 4.340 4.120 0.000 0.000 0.287 39 V C 0.571 176.632 176.094 -0.055 0.000 1.344 39 V CA 0.382 62.637 62.300 -0.074 0.000 1.410 39 V CB -0.574 31.218 31.823 -0.051 0.000 0.913 39 V HN 1.031 nan 8.190 nan 0.000 0.525 40 G N 1.635 110.431 108.800 -0.006 0.000 2.697 40 G HA2 0.141 4.101 3.960 0.000 0.000 0.684 40 G HA3 0.141 4.101 3.960 0.000 0.000 0.684 40 G C -0.264 174.629 174.900 -0.010 0.000 1.274 40 G CA -0.070 45.021 45.100 -0.015 0.000 0.806 40 G HN 1.600 nan 8.290 nan 0.000 0.644 41 V N 0.930 120.839 119.914 -0.007 0.000 2.287 41 V HA -0.130 3.990 4.120 0.000 0.000 0.248 41 V C 2.339 178.431 176.094 -0.003 0.000 1.053 41 V CA 3.042 65.343 62.300 0.001 0.000 1.027 41 V CB -0.354 31.471 31.823 0.003 0.000 0.646 41 V HN 0.800 nan 8.190 nan 0.000 0.447 42 D N -0.964 119.423 120.400 -0.020 0.000 2.183 42 D HA -0.167 4.473 4.640 0.000 0.000 0.203 42 D C 2.091 178.359 176.300 -0.055 0.000 0.969 42 D CA 1.299 55.282 54.000 -0.029 0.000 0.842 42 D CB 0.020 40.800 40.800 -0.033 0.000 0.957 42 D HN 0.489 nan 8.370 nan 0.000 0.484 43 K N 1.078 121.425 120.400 -0.088 0.000 2.025 43 K HA -0.082 4.238 4.320 0.000 0.000 0.207 43 K C 2.292 178.879 176.600 -0.023 0.000 1.049 43 K CA 0.479 56.660 56.287 -0.177 0.000 0.933 43 K CB -0.078 32.324 32.500 -0.163 0.000 0.714 43 K HN 0.055 nan 8.250 nan 0.000 0.438 44 L N 1.229 122.473 121.223 0.035 0.000 2.017 44 L HA -0.173 4.168 4.340 0.000 0.000 0.208 44 L C 2.258 179.194 176.870 0.111 0.000 1.073 44 L CA 1.460 56.355 54.840 0.092 0.000 0.745 44 L CB -0.262 41.831 42.059 0.058 0.000 0.894 44 L HN 0.312 nan 8.230 nan 0.000 0.432 45 I N 0.182 120.797 120.570 0.075 0.000 2.226 45 I HA -0.273 3.897 4.170 0.000 0.000 0.245 45 I C 2.650 178.832 176.117 0.107 0.000 1.100 45 I CA 1.173 62.518 61.300 0.075 0.000 1.374 45 I CB -0.460 37.567 38.000 0.045 0.000 1.057 45 I HN 0.276 nan 8.210 nan 0.000 0.413 46 A N 0.516 123.412 122.820 0.127 0.000 2.178 46 A HA -0.053 4.267 4.320 0.000 0.000 0.218 46 A C 2.186 179.982 177.584 0.354 0.000 1.157 46 A CA 1.615 53.777 52.037 0.208 0.000 0.689 46 A CB -0.950 18.135 19.000 0.142 0.000 0.787 46 A HN 0.505 nan 8.150 nan 0.000 0.465 47 G N -1.612 107.375 108.800 0.312 0.000 3.126 47 G HA2 0.373 4.333 3.960 0.000 0.000 0.224 47 G HA3 0.373 4.333 3.960 0.000 0.000 0.224 47 G C 0.046 174.984 174.900 0.063 0.000 1.142 47 G CA 0.621 45.817 45.100 0.160 0.000 0.759 47 G HN 0.350 nan 8.290 nan 0.000 0.550 48 V N 1.206 121.177 119.914 0.095 0.000 2.467 48 V HA 0.230 4.350 4.120 0.000 0.000 0.260 48 V C -1.965 174.189 176.094 0.100 0.000 0.963 48 V CA -1.128 61.227 62.300 0.090 0.000 0.856 48 V CB 1.785 33.677 31.823 0.115 0.000 1.087 48 V HN -0.043 nan 8.190 nan 0.000 0.467 49 P HA -0.025 nan 4.420 nan 0.000 0.226 49 P C 1.137 178.491 177.300 0.089 0.000 1.153 49 P CA 0.784 63.929 63.100 0.075 0.000 0.777 49 P CB 0.467 32.199 31.700 0.053 0.000 0.794 50 E N -0.324 119.949 120.200 0.121 0.000 2.204 50 E HA -0.089 4.261 4.350 0.000 0.000 0.194 50 E C 1.902 178.632 176.600 0.217 0.000 0.989 50 E CA 0.598 57.109 56.400 0.185 0.000 0.824 50 E CB -1.099 28.732 29.700 0.217 0.000 0.756 50 E HN 0.234 nan 8.360 nan 0.000 0.477 51 L N 0.475 121.800 121.223 0.171 0.000 2.021 51 L HA -0.276 4.064 4.340 0.000 0.000 0.215 51 L C 2.357 179.249 176.870 0.036 0.000 1.074 51 L CA 1.345 56.227 54.840 0.069 0.000 0.760 51 L CB -0.748 41.346 42.059 0.058 0.000 0.889 51 L HN 0.201 nan 8.230 nan 0.000 0.433 52 A N -0.327 122.524 122.820 0.053 0.000 2.139 52 A HA -0.228 4.092 4.320 0.000 0.000 0.221 52 A C 1.680 179.284 177.584 0.035 0.000 1.159 52 A CA 2.006 54.066 52.037 0.038 0.000 0.662 52 A CB -0.482 18.542 19.000 0.041 0.000 0.796 52 A HN 0.498 nan 8.150 nan 0.000 0.463 53 D N -1.108 119.321 120.400 0.049 0.000 2.346 53 D HA 0.051 4.691 4.640 0.000 0.000 0.206 53 D C 1.350 177.660 176.300 0.018 0.000 1.001 53 D CA 0.259 54.286 54.000 0.046 0.000 0.871 53 D CB 0.086 40.935 40.800 0.081 0.000 0.943 53 D HN 0.319 nan 8.370 nan 0.000 0.518 54 L N 0.209 121.422 121.223 -0.016 0.000 2.253 54 L HA 0.350 4.690 4.340 0.000 0.000 0.205 54 L C 0.841 177.682 176.870 -0.048 0.000 1.078 54 L CA 0.342 55.144 54.840 -0.065 0.000 0.805 54 L CB -0.345 41.611 42.059 -0.171 0.000 0.963 54 L HN -0.084 nan 8.230 nan 0.000 0.459 55 A N -1.741 121.059 122.820 -0.034 0.000 2.511 55 A HA 0.507 4.827 4.320 0.000 0.000 0.293 55 A C -1.280 176.298 177.584 -0.010 0.000 1.098 55 A CA -0.729 51.295 52.037 -0.023 0.000 0.643 55 A CB 0.463 19.443 19.000 -0.033 0.000 1.302 55 A HN 0.046 nan 8.150 nan 0.000 0.446 56 N N 1.110 119.807 118.700 -0.006 0.000 2.462 56 N HA 0.416 5.156 4.740 0.000 0.000 0.242 56 N C -0.458 175.051 175.510 -0.000 0.000 1.010 56 N CA 0.006 53.057 53.050 0.000 0.000 0.939 56 N CB 1.558 40.046 38.487 0.001 0.000 1.127 56 N HN 0.973 nan 8.380 nan 0.000 0.509 57 V N 1.473 121.389 119.914 0.004 0.000 2.435 57 V HA 0.676 4.796 4.120 0.000 0.000 0.290 57 V C -0.492 175.607 176.094 0.009 0.000 1.030 57 V CA -0.743 61.560 62.300 0.005 0.000 0.881 57 V CB 1.420 33.246 31.823 0.005 0.000 0.983 57 V HN 0.433 nan 8.190 nan 0.000 0.445 58 R N 4.203 124.707 120.500 0.008 0.000 2.740 58 R HA 0.851 5.191 4.340 0.000 0.000 0.282 58 R C -0.031 176.275 176.300 0.010 0.000 0.969 58 R CA -0.363 55.742 56.100 0.008 0.000 0.918 58 R CB 1.543 31.847 30.300 0.007 0.000 1.175 58 R HN 1.081 nan 8.270 nan 0.000 0.464 59 G N -0.157 108.649 108.800 0.009 0.000 2.519 59 G HA2 0.584 4.544 3.960 0.000 0.000 0.307 59 G HA3 0.584 4.544 3.960 0.000 0.000 0.307 59 G C -1.366 173.538 174.900 0.007 0.000 1.266 59 G CA -0.431 44.675 45.100 0.010 0.000 0.970 59 G HN 0.498 nan 8.290 nan 0.000 0.481 60 E N -0.461 119.744 120.200 0.008 0.000 2.343 60 E HA 0.385 4.735 4.350 0.000 0.000 0.278 60 E C -1.394 175.210 176.600 0.006 0.000 0.910 60 E CA -0.732 55.671 56.400 0.006 0.000 0.757 60 E CB 2.339 32.045 29.700 0.009 0.000 1.218 60 E HN 0.300 nan 8.360 nan 0.000 0.435 61 Q N 3.119 122.920 119.800 0.002 0.000 2.398 61 Q HA 0.267 4.607 4.340 0.000 0.000 0.251 61 Q C -0.453 175.546 176.000 -0.001 0.000 0.999 61 Q CA -0.051 55.751 55.803 -0.001 0.000 0.874 61 Q CB 1.465 30.200 28.738 -0.006 0.000 1.215 61 Q HN 0.488 nan 8.270 nan 0.000 0.470 62 V N 4.437 124.351 119.914 0.001 0.000 2.535 62 V HA 0.064 4.184 4.120 0.000 0.000 0.246 62 V C 0.779 176.869 176.094 -0.006 0.000 1.045 62 V CA 1.795 64.096 62.300 0.003 0.000 1.058 62 V CB -0.488 31.343 31.823 0.013 0.000 0.689 62 V HN 0.877 nan 8.190 nan 0.000 0.461 63 M N -0.877 118.714 119.600 -0.015 0.000 2.773 63 M HA 0.657 5.137 4.480 0.000 0.000 0.270 63 M C -2.250 174.031 176.300 -0.032 0.000 1.238 63 M CA -0.863 54.422 55.300 -0.025 0.000 0.832 63 M CB 2.413 34.994 32.600 -0.031 0.000 1.672 63 M HN -0.094 nan 8.290 nan 0.000 0.480 64 Q N 2.602 122.382 119.800 -0.033 0.000 2.397 64 Q HA 0.780 5.120 4.340 0.000 0.000 0.260 64 Q C -1.003 174.973 176.000 -0.040 0.000 1.002 64 Q CA -0.349 55.434 55.803 -0.034 0.000 0.716 64 Q CB 1.707 30.431 28.738 -0.023 0.000 1.258 64 Q HN 0.754 nan 8.270 nan 0.000 0.477 65 I N -2.064 118.472 120.570 -0.056 0.000 3.095 65 I HA 1.013 5.183 4.170 0.000 0.000 0.310 65 I C -1.293 174.784 176.117 -0.066 0.000 1.196 65 I CA -1.564 59.699 61.300 -0.061 0.000 0.985 65 I CB 2.115 40.069 38.000 -0.077 0.000 1.250 65 I HN 0.412 nan 8.210 nan 0.000 0.446 66 A N 2.311 125.102 122.820 -0.049 0.000 2.260 66 A HA 0.513 4.833 4.320 0.000 0.000 0.314 66 A C 1.022 178.585 177.584 -0.036 0.000 1.257 66 A CA 0.009 52.026 52.037 -0.033 0.000 0.871 66 A CB 0.768 19.758 19.000 -0.016 0.000 1.166 66 A HN 1.048 nan 8.150 nan 0.000 0.522 67 S N 2.006 117.688 115.700 -0.031 0.000 2.420 67 S HA -0.207 4.263 4.470 0.000 0.000 0.237 67 S C 1.364 175.990 174.600 0.044 0.000 1.023 67 S CA 1.547 59.751 58.200 0.006 0.000 0.991 67 S CB -0.258 62.996 63.200 0.090 0.000 0.792 67 S HN 0.831 nan 8.310 nan 0.000 0.488 68 E N 1.279 121.497 120.200 0.030 0.000 2.347 68 E HA 0.016 4.366 4.350 0.000 0.000 0.196 68 E C 0.831 177.436 176.600 0.007 0.000 1.008 68 E CA 0.851 57.265 56.400 0.023 0.000 0.852 68 E CB -0.581 29.126 29.700 0.011 0.000 0.783 68 E HN 0.539 nan 8.360 nan 0.000 0.505 69 S N 0.795 116.493 115.700 -0.003 0.000 2.561 69 S HA 0.282 4.752 4.470 0.000 0.000 0.245 69 S C 0.572 175.161 174.600 -0.017 0.000 1.001 69 S CA -0.552 57.641 58.200 -0.012 0.000 1.002 69 S CB -0.202 62.988 63.200 -0.016 0.000 0.805 69 S HN 0.267 nan 8.310 nan 0.000 0.458 70 I N 1.633 122.196 120.570 -0.011 0.000 2.938 70 I HA 0.103 4.273 4.170 0.000 0.000 0.285 70 I C 0.199 176.298 176.117 -0.030 0.000 1.182 70 I CA 0.704 61.990 61.300 -0.022 0.000 1.388 70 I CB 1.063 39.064 38.000 0.002 0.000 1.390 70 I HN 0.057 nan 8.210 nan 0.000 0.600 71 T N 4.788 119.314 114.554 -0.046 0.000 2.924 71 T HA 0.253 4.603 4.350 0.000 0.000 0.291 71 T C 0.883 175.528 174.700 -0.091 0.000 1.045 71 T CA -0.486 61.581 62.100 -0.057 0.000 1.015 71 T CB 1.457 70.297 68.868 -0.046 0.000 1.103 71 T HN 0.668 nan 8.240 nan 0.000 0.496 72 N N 0.722 119.364 118.700 -0.097 0.000 2.205 72 N HA -0.152 4.588 4.740 0.000 0.000 0.186 72 N C 0.837 176.261 175.510 -0.144 0.000 1.015 72 N CA 0.924 53.888 53.050 -0.144 0.000 0.862 72 N CB 0.123 38.547 38.487 -0.105 0.000 0.986 72 N HN 0.527 nan 8.380 nan 0.000 0.429 73 D N 0.800 121.147 120.400 -0.088 0.000 2.183 73 D HA -0.095 4.545 4.640 0.000 0.000 0.203 73 D C 1.147 177.410 176.300 -0.062 0.000 0.969 73 D CA 0.897 54.859 54.000 -0.063 0.000 0.842 73 D CB -0.201 40.577 40.800 -0.038 0.000 0.957 73 D HN 0.228 nan 8.370 nan 0.000 0.484 74 D N 0.344 120.702 120.400 -0.070 0.000 2.178 74 D HA -0.087 4.553 4.640 0.000 0.000 0.202 74 D C 2.164 178.422 176.300 -0.070 0.000 0.974 74 D CA 0.204 54.170 54.000 -0.056 0.000 0.841 74 D CB -0.042 40.724 40.800 -0.056 0.000 0.953 74 D HN 0.121 nan 8.370 nan 0.000 0.478 75 L N 0.462 121.593 121.223 -0.154 0.000 2.027 75 L HA -0.059 4.281 4.340 0.000 0.000 0.206 75 L C 2.337 179.092 176.870 -0.191 0.000 1.074 75 L CA 1.151 55.813 54.840 -0.298 0.000 0.745 75 L CB -0.485 41.231 42.059 -0.571 0.000 0.898 75 L HN -0.006 nan 8.230 nan 0.000 0.433 76 L N -0.745 120.399 121.223 -0.131 0.000 2.027 76 L HA -0.246 4.094 4.340 0.000 0.000 0.206 76 L C 2.586 179.494 176.870 0.063 0.000 1.074 76 L CA 1.529 56.392 54.840 0.038 0.000 0.745 76 L CB -0.625 41.450 42.059 0.027 0.000 0.898 76 L HN 0.269 nan 8.230 nan 0.000 0.433 77 K N 0.343 120.756 120.400 0.020 0.000 2.044 77 K HA -0.244 4.076 4.320 0.000 0.000 0.210 77 K C 2.196 178.828 176.600 0.054 0.000 1.049 77 K CA 1.529 57.834 56.287 0.031 0.000 0.927 77 K CB -0.154 32.352 32.500 0.009 0.000 0.713 77 K HN 0.217 nan 8.250 nan 0.000 0.443 78 L N 0.732 121.994 121.223 0.065 0.000 2.056 78 L HA -0.072 4.268 4.340 0.000 0.000 0.207 78 L C 2.261 179.211 176.870 0.133 0.000 1.078 78 L CA 2.135 57.029 54.840 0.090 0.000 0.749 78 L CB -1.368 40.747 42.059 0.093 0.000 0.901 78 L HN 0.475 nan 8.230 nan 0.000 0.433 79 G N 0.133 109.058 108.800 0.208 0.000 2.469 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 79 G C 1.682 176.658 174.900 0.126 0.000 1.150 79 G CA 0.631 45.880 45.100 0.248 0.000 0.763 79 G HN 0.355 nan 8.290 nan 0.000 0.561 80 K N -0.071 120.391 120.400 0.104 0.000 2.031 80 K HA -0.026 4.294 4.320 0.000 0.000 0.205 80 K C 2.592 179.222 176.600 0.050 0.000 1.049 80 K CA 0.970 57.297 56.287 0.066 0.000 0.939 80 K CB -0.174 32.360 32.500 0.057 0.000 0.717 80 K HN 0.089 nan 8.250 nan 0.000 0.438 81 R N 1.665 122.197 120.500 0.052 0.000 2.083 81 R HA -0.114 4.226 4.340 0.000 0.000 0.237 81 R C 2.049 178.373 176.300 0.040 0.000 1.137 81 R CA 1.406 57.531 56.100 0.041 0.000 0.951 81 R CB -0.872 29.451 30.300 0.039 0.000 0.851 81 R HN -0.013 nan 8.270 nan 0.000 0.434 82 V N 0.745 120.689 119.914 0.050 0.000 2.427 82 V HA -0.165 3.955 4.120 0.000 0.000 0.248 82 V C 2.377 178.491 176.094 0.033 0.000 1.051 82 V CA 1.761 64.087 62.300 0.044 0.000 1.048 82 V CB -1.005 30.851 31.823 0.056 0.000 0.666 82 V HN 0.519 nan 8.190 nan 0.000 0.456 83 A N 1.119 123.958 122.820 0.033 0.000 1.865 83 A HA -0.278 4.042 4.320 0.000 0.000 0.217 83 A C 2.276 179.872 177.584 0.019 0.000 1.191 83 A CA 2.021 54.071 52.037 0.022 0.000 0.623 83 A CB -0.612 18.401 19.000 0.021 0.000 0.826 83 A HN 0.764 nan 8.150 nan 0.000 0.444 84 E N -0.679 119.534 120.200 0.021 0.000 2.160 84 E HA -0.208 4.142 4.350 0.000 0.000 0.195 84 E C 1.711 178.320 176.600 0.015 0.000 0.991 84 E CA 1.419 57.830 56.400 0.017 0.000 0.810 84 E CB -0.377 29.334 29.700 0.017 0.000 0.742 84 E HN 0.368 nan 8.360 nan 0.000 0.466 85 L N 1.344 122.578 121.223 0.017 0.000 2.072 85 L HA 0.017 4.357 4.340 0.000 0.000 0.205 85 L C 2.637 179.515 176.870 0.013 0.000 1.079 85 L CA 1.818 56.668 54.840 0.016 0.000 0.752 85 L CB -1.166 40.905 42.059 0.019 0.000 0.906 85 L HN 0.283 nan 8.230 nan 0.000 0.436 86 A N -0.926 121.902 122.820 0.015 0.000 2.019 86 A HA -0.194 4.126 4.320 0.000 0.000 0.219 86 A C 1.862 179.451 177.584 0.008 0.000 1.164 86 A CA 1.781 53.826 52.037 0.012 0.000 0.644 86 A CB -0.483 18.526 19.000 0.014 0.000 0.805 86 A HN 0.398 nan 8.150 nan 0.000 0.449 87 D N -0.454 119.951 120.400 0.008 0.000 2.347 87 D HA 0.054 4.694 4.640 0.000 0.000 0.213 87 D C 0.708 177.011 176.300 0.004 0.000 0.985 87 D CA 0.476 54.479 54.000 0.005 0.000 0.879 87 D CB -0.079 40.724 40.800 0.005 0.000 0.919 87 D HN 0.279 nan 8.370 nan 0.000 0.526 88 S N 0.539 116.242 115.700 0.005 0.000 2.510 88 S HA 0.022 4.492 4.470 0.000 0.000 0.279 88 S C 1.274 175.876 174.600 0.003 0.000 1.284 88 S CA -0.590 57.612 58.200 0.004 0.000 1.059 88 S CB 0.380 63.583 63.200 0.006 0.000 0.901 88 S HN 0.231 nan 8.310 nan 0.000 0.491 89 N N 3.228 121.929 118.700 0.001 0.000 2.364 89 N HA -0.151 4.589 4.740 0.000 0.000 0.183 89 N C 0.263 175.773 175.510 -0.000 0.000 1.022 89 N CA 1.323 54.373 53.050 -0.000 0.000 0.883 89 N CB -0.242 38.245 38.487 -0.001 0.000 0.965 89 N HN 0.710 nan 8.380 nan 0.000 0.438 90 D N -0.416 119.984 120.400 0.001 0.000 2.615 90 D HA 0.175 4.815 4.640 0.000 0.000 0.236 90 D C -0.842 175.459 176.300 0.002 0.000 1.233 90 D CA -0.518 53.483 54.000 0.001 0.000 0.829 90 D CB 0.250 41.051 40.800 0.001 0.000 1.024 90 D HN 0.021 nan 8.370 nan 0.000 0.490 91 V N 0.843 120.759 119.914 0.002 0.000 2.525 91 V HA 0.189 4.309 4.120 0.000 0.000 0.299 91 V C -0.143 175.952 176.094 0.003 0.000 1.034 91 V CA -0.671 61.632 62.300 0.004 0.000 0.863 91 V CB 2.073 33.901 31.823 0.007 0.000 0.999 91 V HN 0.048 nan 8.190 nan 0.000 0.423 92 D N 3.117 123.518 120.400 0.001 0.000 2.338 92 D HA 0.272 4.912 4.640 0.000 0.000 0.208 92 D C 0.781 177.083 176.300 0.003 0.000 0.997 92 D CA 1.046 55.046 54.000 0.000 0.000 0.880 92 D CB 1.555 42.353 40.800 -0.003 0.000 0.980 92 D HN 0.709 nan 8.370 nan 0.000 0.509 93 G N 0.064 108.867 108.800 0.005 0.000 2.673 93 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 93 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 93 G C -1.685 173.222 174.900 0.011 0.000 1.450 93 G CA -0.644 44.462 45.100 0.009 0.000 0.837 93 G HN -0.021 nan 8.290 nan 0.000 0.505 94 I N 0.376 120.956 120.570 0.017 0.000 2.533 94 I HA 0.472 4.642 4.170 0.000 0.000 0.290 94 I C -0.466 175.664 176.117 0.021 0.000 1.056 94 I CA -1.102 60.210 61.300 0.020 0.000 1.057 94 I CB 2.479 40.494 38.000 0.026 0.000 1.240 94 I HN 0.221 nan 8.210 nan 0.000 0.423 95 V N 6.767 126.692 119.914 0.019 0.000 2.513 95 V HA 0.517 4.637 4.120 0.000 0.000 0.299 95 V C -0.108 176.005 176.094 0.032 0.000 1.035 95 V CA -0.495 61.817 62.300 0.020 0.000 0.889 95 V CB 1.936 33.766 31.823 0.011 0.000 0.988 95 V HN 0.459 nan 8.190 nan 0.000 0.440 96 I N 3.734 124.328 120.570 0.040 0.000 2.436 96 I HA 0.400 4.570 4.170 0.000 0.000 0.289 96 I C 0.290 176.449 176.117 0.070 0.000 1.010 96 I CA -0.423 60.914 61.300 0.063 0.000 1.098 96 I CB 2.350 40.404 38.000 0.090 0.000 1.266 96 I HN 0.706 nan 8.210 nan 0.000 0.434 97 T N 1.708 116.305 114.554 0.072 0.000 2.771 97 T HA 0.518 4.868 4.350 0.000 0.000 0.291 97 T C -0.679 174.092 174.700 0.118 0.000 0.954 97 T CA -0.397 61.748 62.100 0.075 0.000 1.045 97 T CB 0.847 69.744 68.868 0.048 0.000 0.917 97 T HN 0.717 nan 8.240 nan 0.000 0.484 98 H N 0.602 119.678 119.070 0.009 0.000 3.046 98 H HA 0.524 5.080 4.556 0.000 0.000 0.363 98 H C 0.381 175.726 175.328 0.029 0.000 1.203 98 H CA -0.691 55.368 56.048 0.018 0.000 1.169 98 H CB 1.444 31.215 29.762 0.016 0.000 1.851 98 H HN 1.095 nan 8.280 nan 0.000 0.546 99 G N 0.810 109.716 108.800 0.177 0.000 2.380 99 G HA2 0.092 4.052 3.960 0.000 0.000 0.242 99 G HA3 0.092 4.052 3.960 0.000 0.000 0.242 99 G C 1.146 176.220 174.900 0.291 0.000 1.298 99 G CA 0.273 45.476 45.100 0.171 0.000 0.878 99 G HN 0.775 nan 8.290 nan 0.000 0.542 100 T N -0.326 114.377 114.554 0.248 0.000 2.995 100 T HA -0.093 4.257 4.350 0.000 0.000 0.269 100 T C 1.540 176.445 174.700 0.342 0.000 1.091 100 T CA 1.382 63.705 62.100 0.371 0.000 1.128 100 T CB -0.105 69.031 68.868 0.446 0.000 0.891 100 T HN 0.392 nan 8.240 nan 0.000 0.492 101 D N 2.274 122.795 120.400 0.202 0.000 2.133 101 D HA -0.108 4.532 4.640 0.000 0.000 0.192 101 D C 2.087 178.472 176.300 0.141 0.000 1.001 101 D CA 2.282 56.358 54.000 0.125 0.000 0.844 101 D CB -0.260 40.593 40.800 0.087 0.000 0.944 101 D HN 0.721 nan 8.370 nan 0.000 0.447 102 T N -2.093 112.578 114.554 0.195 0.000 3.132 102 T HA 0.129 4.479 4.350 0.000 0.000 0.274 102 T C 1.491 176.271 174.700 0.132 0.000 1.011 102 T CA -0.456 61.752 62.100 0.180 0.000 0.899 102 T CB 0.100 69.067 68.868 0.165 0.000 1.089 102 T HN -0.027 nan 8.240 nan 0.000 0.543 103 L N 3.258 124.521 121.223 0.067 0.000 2.043 103 L HA -0.136 4.204 4.340 0.000 0.000 0.212 103 L C 2.377 179.190 176.870 -0.096 0.000 1.075 103 L CA 2.727 57.404 54.840 -0.271 0.000 0.752 103 L CB -1.260 40.731 42.059 -0.112 0.000 0.891 103 L HN 0.700 nan 8.230 nan 0.000 0.432 104 E N -0.927 119.352 120.200 0.131 0.000 2.265 104 E HA -0.240 4.110 4.350 0.000 0.000 0.196 104 E C 1.600 178.285 176.600 0.142 0.000 0.996 104 E CA 1.470 57.965 56.400 0.159 0.000 0.832 104 E CB -0.321 29.508 29.700 0.215 0.000 0.756 104 E HN 0.705 nan 8.360 nan 0.000 0.491 105 E N 0.613 120.886 120.200 0.123 0.000 2.086 105 E HA -0.048 4.302 4.350 0.000 0.000 0.190 105 E C 2.069 178.774 176.600 0.174 0.000 0.975 105 E CA 1.343 57.840 56.400 0.161 0.000 0.813 105 E CB 0.027 29.799 29.700 0.120 0.000 0.768 105 E HN 0.224 nan 8.360 nan 0.000 0.457 106 T N 1.352 115.963 114.554 0.096 0.000 2.746 106 T HA -0.156 4.194 4.350 0.000 0.000 0.267 106 T C 2.049 176.851 174.700 0.170 0.000 1.039 106 T CA 1.274 63.451 62.100 0.128 0.000 1.142 106 T CB -0.226 68.656 68.868 0.022 0.000 0.866 106 T HN 0.222 nan 8.240 nan 0.000 0.444 107 A N 0.516 123.387 122.820 0.086 0.000 1.902 107 A HA -0.114 4.206 4.320 0.000 0.000 0.217 107 A C 2.142 179.854 177.584 0.213 0.000 1.181 107 A CA 1.504 53.600 52.037 0.100 0.000 0.623 107 A CB -0.907 18.114 19.000 0.035 0.000 0.818 107 A HN 0.549 nan 8.150 nan 0.000 0.443 108 Y N -1.025 119.331 120.300 0.093 0.000 2.337 108 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 108 Y C 1.870 177.838 175.900 0.113 0.000 1.123 108 Y CA 0.588 58.748 58.100 0.101 0.000 1.201 108 Y CB -0.691 37.834 38.460 0.108 0.000 1.011 108 Y HN 0.353 nan 8.280 nan 0.000 0.545 109 F N -0.083 119.874 119.950 0.012 0.000 2.046 109 F HA -0.234 4.293 4.527 0.000 0.000 0.297 109 F C 1.872 177.633 175.800 -0.065 0.000 1.123 109 F CA 1.635 59.577 58.000 -0.097 0.000 1.199 109 F CB -0.771 38.202 39.000 -0.045 0.000 0.972 109 F HN 0.009 nan 8.300 nan 0.000 0.474 110 L N 0.832 122.033 121.223 -0.037 0.000 2.079 110 L HA -0.236 4.104 4.340 0.000 0.000 0.210 110 L C 2.054 178.877 176.870 -0.079 0.000 1.081 110 L CA 2.029 56.815 54.840 -0.091 0.000 0.752 110 L CB -1.546 40.557 42.059 0.073 0.000 0.896 110 L HN 0.247 nan 8.230 nan 0.000 0.433 111 D N -1.162 119.241 120.400 0.004 0.000 2.218 111 D HA -0.165 4.475 4.640 0.000 0.000 0.204 111 D C 2.227 178.562 176.300 0.058 0.000 0.976 111 D CA 0.918 54.965 54.000 0.080 0.000 0.853 111 D CB 0.135 41.055 40.800 0.201 0.000 0.939 111 D HN 0.296 nan 8.370 nan 0.000 0.481 112 L N -0.922 120.236 121.223 -0.108 0.000 2.298 112 L HA 0.085 4.425 4.340 0.000 0.000 0.209 112 L C 1.969 178.786 176.870 -0.088 0.000 1.084 112 L CA 1.332 56.110 54.840 -0.104 0.000 0.816 112 L CB -0.041 41.777 42.059 -0.403 0.000 0.967 112 L HN 0.158 nan 8.230 nan 0.000 0.460 113 T N -3.738 110.662 114.554 -0.257 0.000 3.040 113 T HA 0.196 4.546 4.350 0.000 0.000 0.266 113 T C 0.479 175.099 174.700 -0.132 0.000 1.005 113 T CA -0.254 61.717 62.100 -0.216 0.000 0.906 113 T CB 0.340 68.927 68.868 -0.470 0.000 1.082 113 T HN -0.161 nan 8.240 nan 0.000 0.531 114 L N 3.185 124.356 121.223 -0.088 0.000 2.288 114 L HA 0.476 4.816 4.340 0.000 0.000 0.283 114 L C -0.244 176.626 176.870 0.000 0.000 1.072 114 L CA -0.139 54.680 54.840 -0.035 0.000 0.862 114 L CB -0.041 42.000 42.059 -0.030 0.000 1.245 114 L HN 0.205 nan 8.230 nan 0.000 0.432 115 N N 1.802 120.500 118.700 -0.003 0.000 3.193 115 N HA 0.051 4.791 4.740 0.000 0.000 0.312 115 N C 0.160 175.673 175.510 0.004 0.000 1.261 115 N CA 0.224 53.274 53.050 0.001 0.000 1.208 115 N CB 0.182 38.663 38.487 -0.010 0.000 1.471 115 N HN 0.496 nan 8.380 nan 0.000 0.548 116 T N -2.051 112.513 114.554 0.016 0.000 2.896 116 T HA 0.237 4.587 4.350 0.000 0.000 0.297 116 T C 0.177 174.895 174.700 0.029 0.000 1.108 116 T CA -0.703 61.406 62.100 0.016 0.000 1.004 116 T CB 1.304 70.181 68.868 0.015 0.000 1.159 116 T HN -0.019 nan 8.240 nan 0.000 0.499 117 D N 1.130 121.542 120.400 0.019 0.000 2.240 117 D HA 0.145 4.785 4.640 0.000 0.000 0.206 117 D C 0.373 176.684 176.300 0.018 0.000 0.963 117 D CA 0.591 54.603 54.000 0.020 0.000 0.863 117 D CB 0.321 41.121 40.800 0.001 0.000 0.973 117 D HN 0.484 nan 8.370 nan 0.000 0.501 118 K N 2.032 122.441 120.400 0.014 0.000 2.524 118 K HA 0.053 4.373 4.320 0.000 0.000 0.279 118 K C -2.419 174.194 176.600 0.023 0.000 0.993 118 K CA -1.011 55.285 56.287 0.014 0.000 1.030 118 K CB 0.191 32.699 32.500 0.012 0.000 0.891 118 K HN -0.010 nan 8.250 nan 0.000 0.488 119 P HA 0.082 nan 4.420 nan 0.000 0.267 119 P C -0.588 176.732 177.300 0.033 0.000 1.205 119 P CA 0.307 63.428 63.100 0.035 0.000 0.765 119 P CB 0.377 32.102 31.700 0.041 0.000 0.828 120 I N 3.517 124.110 120.570 0.038 0.000 2.382 120 I HA 0.280 4.450 4.170 0.000 0.000 0.286 120 I C -0.425 175.713 176.117 0.035 0.000 1.002 120 I CA -0.746 60.576 61.300 0.036 0.000 1.135 120 I CB 1.691 39.715 38.000 0.040 0.000 1.288 120 I HN -0.018 nan 8.210 nan 0.000 0.448 121 V N 7.119 127.049 119.914 0.028 0.000 2.487 121 V HA 0.464 4.584 4.120 0.000 0.000 0.298 121 V C -0.173 175.925 176.094 0.007 0.000 1.028 121 V CA -0.753 61.557 62.300 0.016 0.000 0.860 121 V CB 2.014 33.845 31.823 0.013 0.000 0.991 121 V HN 0.363 nan 8.190 nan 0.000 0.427 122 V N 5.256 125.160 119.914 -0.016 0.000 2.435 122 V HA 0.748 4.868 4.120 0.000 0.000 0.290 122 V C -0.257 175.791 176.094 -0.078 0.000 1.030 122 V CA -0.585 61.694 62.300 -0.034 0.000 0.881 122 V CB 1.745 33.531 31.823 -0.062 0.000 0.983 122 V HN 0.711 nan 8.190 nan 0.000 0.445 123 V N 1.572 121.454 119.914 -0.054 0.000 2.925 123 V HA 1.061 5.181 4.120 0.000 0.000 0.311 123 V C 0.224 176.297 176.094 -0.035 0.000 1.104 123 V CA -0.216 62.043 62.300 -0.068 0.000 0.954 123 V CB 1.376 33.188 31.823 -0.018 0.000 1.022 123 V HN 1.029 nan 8.190 nan 0.000 0.427 124 G N 1.277 110.046 108.800 -0.053 0.000 3.086 124 G HA2 0.889 4.849 3.960 0.000 0.000 0.282 124 G HA3 0.889 4.849 3.960 0.000 0.000 0.282 124 G C -0.831 174.093 174.900 0.041 0.000 1.343 124 G CA -0.169 44.944 45.100 0.021 0.000 0.895 124 G HN 1.534 nan 8.290 nan 0.000 0.557 125 S N -1.306 114.440 115.700 0.078 0.000 2.541 125 S HA 0.468 4.938 4.470 0.000 0.000 0.271 125 S C 0.430 175.091 174.600 0.103 0.000 1.133 125 S CA -0.719 57.529 58.200 0.080 0.000 0.876 125 S CB 2.018 65.254 63.200 0.060 0.000 1.105 125 S HN 0.320 nan 8.310 nan 0.000 0.470 126 M N 0.752 120.412 119.600 0.099 0.000 2.476 126 M HA 0.227 4.708 4.480 0.000 0.000 0.262 126 M C 0.495 176.828 176.300 0.055 0.000 1.111 126 M CA 0.921 56.273 55.300 0.087 0.000 1.127 126 M CB -0.778 31.870 32.600 0.081 0.000 1.376 126 M HN 0.667 nan 8.290 nan 0.000 0.465 127 R N 0.373 120.901 120.500 0.047 0.000 2.637 127 R HA 0.433 4.773 4.340 0.000 0.000 0.291 127 R C -2.462 173.858 176.300 0.033 0.000 0.963 127 R CA -1.910 54.210 56.100 0.033 0.000 0.901 127 R CB 0.802 31.116 30.300 0.025 0.000 1.160 127 R HN -0.106 nan 8.270 nan 0.000 0.457 128 P HA -0.071 nan 4.420 nan 0.000 0.266 128 P C 0.575 177.891 177.300 0.026 0.000 1.193 128 P CA 0.304 63.419 63.100 0.026 0.000 0.770 128 P CB 0.580 32.291 31.700 0.020 0.000 0.836 129 G N 1.764 110.582 108.800 0.029 0.000 2.448 129 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 129 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 129 G C 1.046 175.958 174.900 0.021 0.000 1.127 129 G CA 1.150 46.268 45.100 0.029 0.000 0.766 129 G HN 0.602 nan 8.290 nan 0.000 0.552 130 T N -1.728 112.837 114.554 0.019 0.000 3.107 130 T HA 0.604 4.954 4.350 0.000 0.000 0.249 130 T C 1.161 175.866 174.700 0.009 0.000 1.096 130 T CA 0.351 62.458 62.100 0.013 0.000 1.012 130 T CB 0.311 69.189 68.868 0.015 0.000 0.977 130 T HN 0.358 nan 8.240 nan 0.000 0.527 131 A N 1.755 124.581 122.820 0.010 0.000 2.366 131 A HA 0.616 4.936 4.320 0.000 0.000 0.249 131 A C 0.380 177.966 177.584 0.004 0.000 1.084 131 A CA -0.628 51.414 52.037 0.008 0.000 0.794 131 A CB -0.011 18.995 19.000 0.010 0.000 1.034 131 A HN 0.592 nan 8.150 nan 0.000 0.491 132 M N 1.484 121.086 119.600 0.002 0.000 2.228 132 M HA 0.180 4.660 4.480 0.000 0.000 0.351 132 M C 0.586 176.886 176.300 0.000 0.000 1.233 132 M CA 0.919 56.218 55.300 -0.001 0.000 1.129 132 M CB 0.032 32.631 32.600 -0.002 0.000 1.604 132 M HN 0.959 nan 8.290 nan 0.000 0.457 133 S N 2.122 117.820 115.700 -0.002 0.000 3.581 133 S HA -0.180 4.290 4.470 0.000 0.000 0.354 133 S C 0.098 174.701 174.600 0.005 0.000 1.059 133 S CA 0.494 58.693 58.200 -0.001 0.000 1.060 133 S CB -1.966 61.233 63.200 -0.002 0.000 0.908 133 S HN 1.008 nan 8.310 nan 0.000 0.475 134 A N 1.505 124.329 122.820 0.007 0.000 2.540 134 A HA 0.302 4.623 4.320 0.000 0.000 0.239 134 A C 1.333 178.927 177.584 0.018 0.000 1.061 134 A CA 0.402 52.448 52.037 0.015 0.000 0.758 134 A CB 0.252 19.261 19.000 0.016 0.000 0.991 134 A HN 0.572 nan 8.150 nan 0.000 0.502 135 D N 2.828 123.244 120.400 0.026 0.000 2.323 135 D HA -0.048 4.592 4.640 0.000 0.000 0.209 135 D C 1.508 177.830 176.300 0.037 0.000 0.973 135 D CA 1.096 55.115 54.000 0.031 0.000 0.874 135 D CB -0.715 40.108 40.800 0.039 0.000 0.930 135 D HN 0.559 nan 8.370 nan 0.000 0.521 136 G N 1.052 109.876 108.800 0.040 0.000 2.446 136 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 136 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 136 G C 1.643 176.574 174.900 0.052 0.000 1.168 136 G CA 1.073 46.200 45.100 0.046 0.000 0.771 136 G HN 0.172 nan 8.290 nan 0.000 0.551 137 M N -0.556 119.071 119.600 0.046 0.000 2.163 137 M HA -0.156 4.325 4.480 0.000 0.000 0.258 137 M C 2.536 178.885 176.300 0.082 0.000 1.071 137 M CA 1.781 57.113 55.300 0.053 0.000 1.093 137 M CB -0.365 32.248 32.600 0.021 0.000 1.285 137 M HN 0.306 nan 8.290 nan 0.000 0.420 138 L N 0.989 122.247 121.223 0.058 0.000 2.042 138 L HA -0.233 4.107 4.340 0.000 0.000 0.210 138 L C 1.857 178.796 176.870 0.115 0.000 1.076 138 L CA 1.927 56.813 54.840 0.077 0.000 0.749 138 L CB -0.963 41.115 42.059 0.030 0.000 0.893 138 L HN 0.311 nan 8.230 nan 0.000 0.432 139 N N -0.587 118.160 118.700 0.078 0.000 2.120 139 N HA -0.195 4.545 4.740 0.000 0.000 0.188 139 N C 1.900 177.449 175.510 0.066 0.000 1.024 139 N CA 1.434 54.520 53.050 0.061 0.000 0.852 139 N CB -0.432 38.079 38.487 0.040 0.000 1.003 139 N HN 0.373 nan 8.380 nan 0.000 0.424 140 L N -0.509 120.761 121.223 0.079 0.000 2.027 140 L HA -0.180 4.160 4.340 0.000 0.000 0.206 140 L C 2.098 179.022 176.870 0.090 0.000 1.074 140 L CA 1.331 56.214 54.840 0.073 0.000 0.745 140 L CB -0.459 41.648 42.059 0.079 0.000 0.898 140 L HN 0.169 nan 8.230 nan 0.000 0.433 141 Y N 1.462 121.771 120.300 0.015 0.000 2.081 141 Y HA -0.339 4.211 4.550 0.000 0.000 0.280 141 Y C 2.513 178.421 175.900 0.014 0.000 1.163 141 Y CA 2.346 60.456 58.100 0.015 0.000 1.135 141 Y CB -0.250 38.218 38.460 0.015 0.000 0.970 141 Y HN 0.313 nan 8.280 nan 0.000 0.498 142 N N 0.414 119.194 118.700 0.133 0.000 2.120 142 N HA -0.182 4.558 4.740 0.000 0.000 0.188 142 N C 1.992 177.486 175.510 -0.026 0.000 1.024 142 N CA 1.452 54.530 53.050 0.047 0.000 0.852 142 N CB -0.926 37.614 38.487 0.089 0.000 1.003 142 N HN 0.532 nan 8.380 nan 0.000 0.424 143 A N 0.948 123.761 122.820 -0.011 0.000 1.883 143 A HA -0.109 4.211 4.320 0.000 0.000 0.217 143 A C 2.540 180.097 177.584 -0.044 0.000 1.186 143 A CA 1.576 53.601 52.037 -0.020 0.000 0.624 143 A CB -0.918 18.078 19.000 -0.007 0.000 0.822 143 A HN 0.109 nan 8.150 nan 0.000 0.444 144 V N -0.097 119.772 119.914 -0.076 0.000 2.343 144 V HA -0.262 3.858 4.120 0.000 0.000 0.247 144 V C 3.062 179.074 176.094 -0.137 0.000 1.051 144 V CA 1.920 64.159 62.300 -0.102 0.000 1.036 144 V CB -1.319 30.434 31.823 -0.116 0.000 0.654 144 V HN 0.640 nan 8.190 nan 0.000 0.451 145 A N -0.251 122.445 122.820 -0.207 0.000 1.892 145 A HA -0.194 4.126 4.320 0.000 0.000 0.218 145 A C 2.391 179.928 177.584 -0.078 0.000 1.188 145 A CA 2.428 54.353 52.037 -0.186 0.000 0.631 145 A CB -0.685 18.185 19.000 -0.217 0.000 0.822 145 A HN 0.357 nan 8.150 nan 0.000 0.447 146 V N -0.566 119.324 119.914 -0.041 0.000 2.346 146 V HA -0.121 3.999 4.120 0.000 0.000 0.244 146 V C 3.019 179.131 176.094 0.030 0.000 1.037 146 V CA 1.657 63.968 62.300 0.018 0.000 1.029 146 V CB -1.132 30.703 31.823 0.021 0.000 0.663 146 V HN 0.605 nan 8.190 nan 0.000 0.454 147 A N 0.587 123.412 122.820 0.008 0.000 2.024 147 A HA -0.185 4.135 4.320 0.000 0.000 0.220 147 A C 2.361 179.947 177.584 0.002 0.000 1.164 147 A CA 2.118 54.161 52.037 0.011 0.000 0.643 147 A CB -0.528 18.471 19.000 -0.001 0.000 0.806 147 A HN 0.683 nan 8.150 nan 0.000 0.451 148 S N -0.947 114.744 115.700 -0.014 0.000 2.575 148 S HA 0.082 4.552 4.470 0.000 0.000 0.215 148 S C 0.411 175.004 174.600 -0.011 0.000 0.966 148 S CA -0.129 58.060 58.200 -0.019 0.000 0.911 148 S CB -0.325 62.850 63.200 -0.041 0.000 0.780 148 S HN 0.434 nan 8.310 nan 0.000 0.514 149 N N 1.713 120.417 118.700 0.006 0.000 2.421 149 N HA 0.305 5.045 4.740 0.000 0.000 0.285 149 N C 0.530 176.048 175.510 0.014 0.000 1.027 149 N CA -0.424 52.635 53.050 0.015 0.000 0.918 149 N CB 1.320 39.831 38.487 0.039 0.000 1.152 149 N HN -0.073 nan 8.380 nan 0.000 0.485 150 K N 1.618 122.015 120.400 -0.006 0.000 2.280 150 K HA -0.058 4.262 4.320 0.000 0.000 0.202 150 K C 0.162 176.734 176.600 -0.047 0.000 1.047 150 K CA 0.937 57.209 56.287 -0.024 0.000 0.942 150 K CB 0.177 32.659 32.500 -0.029 0.000 0.739 150 K HN 0.599 nan 8.250 nan 0.000 0.457 151 D N -0.115 120.261 120.400 -0.041 0.000 2.347 151 D HA -0.014 4.626 4.640 0.000 0.000 0.215 151 D C 1.249 177.433 176.300 -0.193 0.000 0.976 151 D CA 0.479 54.398 54.000 -0.134 0.000 0.884 151 D CB 0.181 40.903 40.800 -0.130 0.000 0.915 151 D HN -0.036 nan 8.370 nan 0.000 0.526 152 S N 0.261 115.959 115.700 -0.002 0.000 2.522 152 S HA 0.034 4.504 4.470 0.000 0.000 0.227 152 S C 0.901 175.479 174.600 -0.037 0.000 0.986 152 S CA -0.091 58.153 58.200 0.072 0.000 0.929 152 S CB 0.321 63.611 63.200 0.150 0.000 0.769 152 S HN 0.204 nan 8.310 nan 0.000 0.529 153 R N 0.799 121.260 120.500 -0.065 0.000 2.537 153 R HA 0.331 4.671 4.340 0.000 0.000 0.280 153 R C 1.318 177.574 176.300 -0.073 0.000 1.058 153 R CA 0.723 56.792 56.100 -0.051 0.000 1.057 153 R CB 0.041 30.313 30.300 -0.047 0.000 0.973 153 R HN 0.298 nan 8.270 nan 0.000 0.438 154 G N 2.082 110.871 108.800 -0.018 0.000 2.148 154 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 154 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 154 G C 0.478 175.405 174.900 0.045 0.000 0.981 154 G CA 0.094 45.210 45.100 0.027 0.000 0.670 154 G HN 0.562 nan 8.290 nan 0.000 0.528 155 K N 0.413 120.774 120.400 -0.065 0.000 2.373 155 K HA 0.459 4.779 4.320 0.000 0.000 0.202 155 K C 1.367 177.770 176.600 -0.328 0.000 1.025 155 K CA 0.550 56.741 56.287 -0.161 0.000 1.115 155 K CB 0.816 33.214 32.500 -0.170 0.000 0.858 155 K HN 1.624 nan 8.250 nan 0.000 0.525 156 G N 0.999 109.609 108.800 -0.317 0.000 2.627 156 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 156 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 156 G C -0.578 174.285 174.900 -0.062 0.000 1.331 156 G CA -0.659 44.249 45.100 -0.320 0.000 0.891 156 G HN -0.051 nan 8.290 nan 0.000 0.539 157 V N 0.871 120.786 119.914 0.001 0.000 2.637 157 V HA 0.492 4.612 4.120 0.000 0.000 0.296 157 V C 1.000 177.118 176.094 0.041 0.000 1.046 157 V CA 0.174 62.498 62.300 0.040 0.000 1.066 157 V CB 0.856 32.717 31.823 0.064 0.000 0.968 157 V HN 0.646 nan 8.190 nan 0.000 0.483 158 L N 5.401 126.651 121.223 0.044 0.000 2.334 158 L HA 0.755 5.095 4.340 0.000 0.000 0.273 158 L C -0.412 176.460 176.870 0.002 0.000 1.013 158 L CA -0.824 54.044 54.840 0.046 0.000 0.816 158 L CB 1.969 44.079 42.059 0.085 0.000 1.278 158 L HN 0.503 nan 8.230 nan 0.000 0.431 159 V N 0.735 120.636 119.914 -0.021 0.000 2.487 159 V HA 0.618 4.738 4.120 0.000 0.000 0.298 159 V C -0.073 175.977 176.094 -0.073 0.000 1.028 159 V CA 0.003 62.253 62.300 -0.084 0.000 0.860 159 V CB 1.912 33.632 31.823 -0.171 0.000 0.991 159 V HN 0.857 nan 8.190 nan 0.000 0.427 160 T N 4.631 119.139 114.554 -0.076 0.000 3.332 160 T HA 0.617 4.967 4.350 0.000 0.000 0.385 160 T C -0.463 174.211 174.700 -0.044 0.000 1.695 160 T CA -0.418 61.652 62.100 -0.051 0.000 1.397 160 T CB -0.109 68.741 68.868 -0.031 0.000 1.100 160 T HN 0.666 nan 8.240 nan 0.000 0.669 161 M N 2.446 122.020 119.600 -0.043 0.000 2.535 161 M HA 0.470 4.950 4.480 0.000 0.000 0.314 161 M C 0.216 176.531 176.300 0.025 0.000 1.153 161 M CA -0.703 54.591 55.300 -0.011 0.000 0.924 161 M CB 1.859 34.437 32.600 -0.036 0.000 1.710 161 M HN 0.534 nan 8.290 nan 0.000 0.451 162 N N 1.990 120.712 118.700 0.037 0.000 2.758 162 N HA -0.182 4.558 4.740 0.000 0.000 0.248 162 N C -0.847 174.678 175.510 0.024 0.000 1.076 162 N CA 1.338 54.410 53.050 0.037 0.000 0.696 162 N CB -0.905 37.612 38.487 0.051 0.000 0.979 162 N HN 0.892 nan 8.380 nan 0.000 0.550 163 D N -2.551 117.864 120.400 0.025 0.000 3.079 163 D HA -0.207 4.433 4.640 0.000 0.000 0.214 163 D C -0.310 175.996 176.300 0.010 0.000 1.145 163 D CA 1.680 55.695 54.000 0.025 0.000 0.958 163 D CB -1.200 39.612 40.800 0.021 0.000 1.117 163 D HN 0.808 nan 8.370 nan 0.000 0.416 164 E N -0.473 119.727 120.200 0.000 0.000 2.249 164 E HA 0.667 5.017 4.350 0.000 0.000 0.263 164 E C 0.207 176.778 176.600 -0.048 0.000 0.950 164 E CA -0.878 55.511 56.400 -0.017 0.000 0.827 164 E CB 1.817 31.516 29.700 -0.001 0.000 1.220 164 E HN 0.022 nan 8.360 nan 0.000 0.411 165 I N 2.740 123.256 120.570 -0.090 0.000 2.371 165 I HA 0.136 4.306 4.170 0.000 0.000 0.282 165 I C -0.165 175.921 176.117 -0.052 0.000 1.031 165 I CA -0.432 60.786 61.300 -0.135 0.000 1.180 165 I CB 0.610 38.379 38.000 -0.384 0.000 1.336 165 I HN 0.183 nan 8.210 nan 0.000 0.467 166 Q N 3.117 122.912 119.800 -0.008 0.000 2.215 166 Q HA 0.380 4.720 4.340 0.000 0.000 0.256 166 Q C -0.240 175.794 176.000 0.057 0.000 0.972 166 Q CA -0.486 55.340 55.803 0.038 0.000 0.889 166 Q CB 2.482 31.245 28.738 0.042 0.000 1.281 166 Q HN 0.534 nan 8.270 nan 0.000 0.456 167 S N -0.252 115.500 115.700 0.087 0.000 2.523 167 S HA 0.264 4.734 4.470 0.000 0.000 0.275 167 S C 1.214 175.859 174.600 0.075 0.000 1.281 167 S CA 0.073 58.325 58.200 0.087 0.000 1.050 167 S CB 0.583 63.847 63.200 0.107 0.000 0.937 167 S HN 0.733 nan 8.310 nan 0.000 0.492 168 G N 4.321 113.165 108.800 0.073 0.000 2.470 168 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 168 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 168 G C 1.404 176.381 174.900 0.128 0.000 1.121 168 G CA 0.652 45.807 45.100 0.092 0.000 0.766 168 G HN 0.779 nan 8.290 nan 0.000 0.553 169 R N 1.216 121.787 120.500 0.118 0.000 2.064 169 R HA -0.092 4.248 4.340 0.000 0.000 0.228 169 R C 1.695 177.886 176.300 -0.182 0.000 1.144 169 R CA 2.077 58.170 56.100 -0.010 0.000 0.932 169 R CB -0.270 30.068 30.300 0.064 0.000 0.833 169 R HN 0.437 nan 8.270 nan 0.000 0.429 170 D N -0.513 119.882 120.400 -0.008 0.000 2.395 170 D HA 0.057 4.697 4.640 0.000 0.000 0.213 170 D C 0.224 176.567 176.300 0.071 0.000 1.110 170 D CA -0.374 53.651 54.000 0.042 0.000 0.835 170 D CB 0.399 41.315 40.800 0.193 0.000 0.965 170 D HN 0.020 nan 8.370 nan 0.000 0.505 171 V N 0.244 120.211 119.914 0.089 0.000 2.811 171 V HA 0.441 4.561 4.120 0.000 0.000 0.302 171 V C -0.129 176.065 176.094 0.167 0.000 1.063 171 V CA 0.038 62.419 62.300 0.134 0.000 1.088 171 V CB 1.394 33.308 31.823 0.150 0.000 0.982 171 V HN 0.333 nan 8.190 nan 0.000 0.485 172 S N 4.732 120.528 115.700 0.161 0.000 2.569 172 S HA 0.447 4.917 4.470 0.000 0.000 0.280 172 S C -0.720 173.826 174.600 -0.091 0.000 1.111 172 S CA -0.881 57.376 58.200 0.095 0.000 0.887 172 S CB 1.530 64.742 63.200 0.021 0.000 1.095 172 S HN 0.859 nan 8.310 nan 0.000 0.476 173 K N 2.283 122.506 120.400 -0.295 0.000 2.315 173 K HA 0.312 4.632 4.320 0.000 0.000 0.291 173 K C 0.095 176.482 176.600 -0.355 0.000 1.074 173 K CA 0.022 55.859 56.287 -0.751 0.000 0.936 173 K CB 0.030 32.122 32.500 -0.681 0.000 1.049 173 K HN 0.533 nan 8.250 nan 0.000 0.471 174 S N 3.794 119.317 115.700 -0.296 0.000 2.520 174 S HA 0.240 4.710 4.470 0.000 0.000 0.219 174 S C 0.176 174.695 174.600 -0.134 0.000 1.028 174 S CA -0.235 57.867 58.200 -0.162 0.000 0.921 174 S CB 0.363 63.492 63.200 -0.118 0.000 0.844 174 S HN 0.530 nan 8.310 nan 0.000 0.495 175 I N 2.372 122.850 120.570 -0.153 0.000 2.418 175 I HA 0.355 4.525 4.170 0.000 0.000 0.287 175 I C -0.624 175.422 176.117 -0.117 0.000 1.008 175 I CA -0.599 60.635 61.300 -0.110 0.000 1.104 175 I CB 1.445 39.397 38.000 -0.080 0.000 1.264 175 I HN -0.016 nan 8.210 nan 0.000 0.438 176 N N 5.185 123.832 118.700 -0.088 0.000 2.463 176 N HA 0.533 5.273 4.740 0.000 0.000 0.270 176 N C 1.164 176.643 175.510 -0.052 0.000 1.205 176 N CA -0.067 52.937 53.050 -0.076 0.000 0.974 176 N CB 1.563 40.011 38.487 -0.064 0.000 1.197 176 N HN 0.703 nan 8.380 nan 0.000 0.504 177 I N -1.618 118.930 120.570 -0.038 0.000 4.407 177 I HA -0.448 3.722 4.170 0.000 0.000 0.066 177 I C 0.197 176.307 176.117 -0.011 0.000 0.591 177 I CA 1.561 62.849 61.300 -0.020 0.000 1.050 177 I CB -0.910 37.078 38.000 -0.019 0.000 0.939 177 I HN 0.493 nan 8.210 nan 0.000 0.169 178 K N 1.586 121.976 120.400 -0.017 0.000 2.258 178 K HA 0.205 4.525 4.320 0.000 0.000 0.264 178 K C 1.396 178.003 176.600 0.012 0.000 1.007 178 K CA 0.638 56.922 56.287 -0.006 0.000 0.941 178 K CB 0.454 32.945 32.500 -0.014 0.000 0.966 178 K HN 0.466 nan 8.250 nan 0.000 0.480 179 T N -1.653 112.916 114.554 0.025 0.000 2.962 179 T HA -0.128 4.222 4.350 0.000 0.000 0.270 179 T C 0.993 175.732 174.700 0.065 0.000 1.088 179 T CA 0.918 63.047 62.100 0.049 0.000 1.127 179 T CB -0.084 68.808 68.868 0.040 0.000 0.883 179 T HN 0.710 nan 8.240 nan 0.000 0.493 180 E N 1.254 121.479 120.200 0.042 0.000 2.336 180 E HA 0.468 4.818 4.350 0.000 0.000 0.214 180 E C 1.404 178.024 176.600 0.033 0.000 1.144 180 E CA 0.165 56.594 56.400 0.048 0.000 1.294 180 E CB -0.023 29.688 29.700 0.019 0.000 1.263 180 E HN 0.524 nan 8.360 nan 0.000 0.439 181 A N 0.750 123.589 122.820 0.032 0.000 1.972 181 A HA -0.051 4.269 4.320 0.000 0.000 0.219 181 A C 0.628 178.085 177.584 -0.211 0.000 1.169 181 A CA 0.525 52.493 52.037 -0.114 0.000 0.635 181 A CB -0.496 18.386 19.000 -0.196 0.000 0.810 181 A HN 0.281 nan 8.150 nan 0.000 0.446 182 F N 1.105 121.052 119.950 -0.005 0.000 2.444 182 F HA 0.382 4.909 4.527 0.000 0.000 0.360 182 F C 0.529 176.322 175.800 -0.012 0.000 1.106 182 F CA 0.127 58.124 58.000 -0.005 0.000 1.170 182 F CB 0.903 39.904 39.000 0.001 0.000 1.113 182 F HN -0.061 nan 8.300 nan 0.000 0.521 183 K N 1.774 122.225 120.400 0.085 0.000 2.435 183 K HA 0.550 4.870 4.320 0.000 0.000 0.251 183 K C -0.887 175.729 176.600 0.027 0.000 0.954 183 K CA -0.865 55.442 56.287 0.034 0.000 0.820 183 K CB 2.271 34.755 32.500 -0.026 0.000 1.292 183 K HN 0.459 nan 8.250 nan 0.000 0.436 184 S N -0.134 115.568 115.700 0.003 0.000 2.513 184 S HA 0.534 5.004 4.470 0.000 0.000 0.299 184 S C 0.637 175.149 174.600 -0.146 0.000 1.087 184 S CA -0.168 58.022 58.200 -0.016 0.000 1.012 184 S CB 1.574 64.815 63.200 0.069 0.000 1.044 184 S HN 0.597 nan 8.310 nan 0.000 0.485 185 A N 2.954 125.567 122.820 -0.345 0.000 2.015 185 A HA 0.064 4.384 4.320 0.000 0.000 0.219 185 A C 1.023 178.121 177.584 -0.810 0.000 1.163 185 A CA 0.783 52.417 52.037 -0.671 0.000 0.646 185 A CB -0.614 17.799 19.000 -0.979 0.000 0.806 185 A HN 0.940 nan 8.150 nan 0.000 0.448 186 W N -0.676 120.646 121.300 0.037 0.000 3.278 186 W HA 0.453 5.113 4.660 0.000 0.000 0.308 186 W C 1.225 177.770 176.519 0.043 0.000 1.253 186 W CA 0.443 57.814 57.345 0.043 0.000 1.759 186 W CB -0.153 29.337 29.460 0.050 0.000 1.093 186 W HN 0.591 nan 8.180 nan 0.000 0.648 187 G N 1.439 110.309 108.800 0.118 0.000 2.757 187 G HA2 -0.180 3.780 3.960 0.000 0.000 0.638 187 G HA3 -0.180 3.780 3.960 0.000 0.000 0.638 187 G C -2.588 172.379 174.900 0.110 0.000 1.344 187 G CA -1.149 44.002 45.100 0.085 0.000 0.855 187 G HN -0.135 nan 8.290 nan 0.000 0.537 188 P HA 0.431 nan 4.420 nan 0.000 0.276 188 P C 1.100 178.474 177.300 0.124 0.000 1.244 188 P CA -0.547 62.599 63.100 0.076 0.000 0.801 188 P CB 0.722 32.441 31.700 0.031 0.000 1.006 189 L N -0.312 120.984 121.223 0.122 0.000 2.307 189 L HA 0.305 4.645 4.340 0.000 0.000 0.211 189 L C 1.477 178.444 176.870 0.162 0.000 1.099 189 L CA 0.972 55.938 54.840 0.211 0.000 0.816 189 L CB -0.508 41.738 42.059 0.311 0.000 0.952 189 L HN 0.599 nan 8.230 nan 0.000 0.455 190 G N -1.091 107.699 108.800 -0.018 0.000 2.490 190 G HA2 0.555 4.515 3.960 0.000 0.000 0.308 190 G HA3 0.555 4.515 3.960 0.000 0.000 0.308 190 G C -1.582 173.301 174.900 -0.028 0.000 1.286 190 G CA -0.629 44.462 45.100 -0.016 0.000 0.825 190 G HN -0.189 nan 8.290 nan 0.000 0.479 191 M N 0.112 119.726 119.600 0.023 0.000 2.501 191 M HA 0.537 5.017 4.480 0.000 0.000 0.293 191 M C -1.097 175.252 176.300 0.081 0.000 1.192 191 M CA -0.903 54.432 55.300 0.058 0.000 0.886 191 M CB 2.819 35.485 32.600 0.111 0.000 1.710 191 M HN 0.292 nan 8.290 nan 0.000 0.457 192 V N 2.190 122.145 119.914 0.068 0.000 2.378 192 V HA 0.624 4.744 4.120 0.000 0.000 0.288 192 V C -0.746 175.441 176.094 0.154 0.000 1.016 192 V CA -0.820 61.532 62.300 0.087 0.000 0.840 192 V CB 1.437 33.280 31.823 0.033 0.000 0.994 192 V HN 0.652 nan 8.190 nan 0.000 0.431 193 V N 3.834 123.900 119.914 0.253 0.000 2.447 193 V HA 0.614 4.734 4.120 0.000 0.000 0.292 193 V C -0.057 176.168 176.094 0.218 0.000 1.021 193 V CA -0.176 62.248 62.300 0.207 0.000 0.850 193 V CB 1.000 32.894 31.823 0.119 0.000 1.005 193 V HN 1.053 nan 8.190 nan 0.000 0.426 194 E N 4.258 124.558 120.200 0.167 0.000 2.298 194 E HA -0.165 4.185 4.350 0.000 0.000 0.235 194 E C 1.021 177.776 176.600 0.258 0.000 1.167 194 E CA 0.589 57.091 56.400 0.171 0.000 0.708 194 E CB -1.562 28.217 29.700 0.130 0.000 1.236 194 E HN 2.053 nan 8.360 nan 0.000 0.386 195 G N 0.169 109.175 108.800 0.344 0.000 2.225 195 G HA2 -0.398 3.562 3.960 0.000 0.000 0.272 195 G HA3 -0.398 3.562 3.960 0.000 0.000 0.272 195 G C 0.101 175.041 174.900 0.066 0.000 0.996 195 G CA 1.245 46.461 45.100 0.194 0.000 0.710 195 G HN 0.246 nan 8.290 nan 0.000 0.522 196 K N 0.294 120.732 120.400 0.063 0.000 2.207 196 K HA 0.600 4.920 4.320 0.000 0.000 0.255 196 K C -0.415 176.061 176.600 -0.208 0.000 0.941 196 K CA -0.649 55.588 56.287 -0.082 0.000 0.825 196 K CB 2.019 34.412 32.500 -0.178 0.000 1.119 196 K HN 0.045 nan 8.250 nan 0.000 0.430 197 S N 1.679 117.191 115.700 -0.314 0.000 2.525 197 S HA 0.455 4.925 4.470 0.000 0.000 0.278 197 S C -0.992 173.259 174.600 -0.581 0.000 1.234 197 S CA -0.481 57.524 58.200 -0.325 0.000 1.058 197 S CB 0.101 63.257 63.200 -0.073 0.000 0.983 197 S HN 0.347 nan 8.310 nan 0.000 0.495 198 Y N 0.921 121.075 120.300 -0.243 0.000 2.329 198 Y HA 0.392 4.942 4.550 0.000 0.000 0.328 198 Y C -0.844 174.783 175.900 -0.455 0.000 0.992 198 Y CA -0.873 57.093 58.100 -0.222 0.000 1.151 198 Y CB 0.895 39.329 38.460 -0.043 0.000 1.150 198 Y HN 0.647 nan 8.280 nan 0.000 0.450 199 W N 3.320 124.476 121.300 -0.241 0.000 2.469 199 W HA 0.513 5.173 4.660 0.000 0.000 0.320 199 W C -0.257 175.935 176.519 -0.545 0.000 1.086 199 W CA -0.422 56.794 57.345 -0.214 0.000 1.211 199 W CB 0.680 30.067 29.460 -0.121 0.000 1.298 199 W HN 0.513 nan 8.180 nan 0.000 0.525 200 F N 0.877 120.988 119.950 0.268 0.000 2.834 200 F HA 0.325 4.852 4.527 0.000 0.000 0.332 200 F C 0.829 176.734 175.800 0.176 0.000 1.056 200 F CA -0.047 58.059 58.000 0.178 0.000 1.178 200 F CB 0.276 39.340 39.000 0.108 0.000 1.037 200 F HN 0.002 nan 8.300 nan 0.000 0.580 201 R N 0.188 120.906 120.500 0.364 0.000 2.734 201 R HA 0.656 4.996 4.340 0.000 0.000 0.271 201 R C -1.539 174.913 176.300 0.253 0.000 1.021 201 R CA -0.660 55.599 56.100 0.265 0.000 0.893 201 R CB 1.912 32.361 30.300 0.249 0.000 1.244 201 R HN -0.020 nan 8.270 nan 0.000 0.464 202 L N 1.471 122.788 121.223 0.156 0.000 2.333 202 L HA 0.596 4.936 4.340 0.000 0.000 0.263 202 L C -1.972 174.953 176.870 0.092 0.000 1.014 202 L CA -2.031 52.875 54.840 0.110 0.000 0.820 202 L CB 1.896 43.980 42.059 0.043 0.000 1.352 202 L HN 0.374 nan 8.230 nan 0.000 0.421 203 P HA 0.182 nan 4.420 nan 0.000 0.271 203 P C -0.342 176.997 177.300 0.064 0.000 1.218 203 P CA -0.279 62.861 63.100 0.068 0.000 0.780 203 P CB 1.144 32.865 31.700 0.035 0.000 0.901 204 A N 1.942 124.780 122.820 0.031 0.000 2.382 204 A HA 0.131 4.451 4.320 0.000 0.000 0.228 204 A C 0.597 178.174 177.584 -0.011 0.000 1.217 204 A CA 0.350 52.382 52.037 -0.008 0.000 0.923 204 A CB 0.060 19.025 19.000 -0.058 0.000 0.979 204 A HN 0.324 nan 8.150 nan 0.000 0.515 205 K N 1.010 121.431 120.400 0.034 0.000 2.156 205 K HA 0.395 4.715 4.320 0.000 0.000 0.254 205 K C -0.415 176.213 176.600 0.046 0.000 0.950 205 K CA -0.779 55.518 56.287 0.017 0.000 0.849 205 K CB 1.096 33.639 32.500 0.073 0.000 1.100 205 K HN 0.187 nan 8.250 nan 0.000 0.434 206 R N 2.931 123.337 120.500 -0.157 0.000 2.583 206 R HA -0.010 4.330 4.340 0.000 0.000 0.274 206 R C 0.488 176.786 176.300 -0.003 0.000 0.998 206 R CA 0.775 56.693 56.100 -0.304 0.000 1.081 206 R CB 0.002 29.747 30.300 -0.924 0.000 0.940 206 R HN 0.816 nan 8.270 nan 0.000 0.413 207 H N -1.379 117.700 119.070 0.015 0.000 2.932 207 H HA 0.072 4.628 4.556 0.000 0.000 0.307 207 H C 0.532 175.902 175.328 0.071 0.000 1.391 207 H CA -0.129 55.984 56.048 0.107 0.000 1.130 207 H CB 0.367 30.182 29.762 0.088 0.000 1.836 207 H HN 0.651 nan 8.280 nan 0.000 0.522 208 T N -1.602 113.088 114.554 0.226 0.000 3.485 208 T HA -0.392 3.958 4.350 0.000 0.000 0.120 208 T C 1.691 176.410 174.700 0.032 0.000 1.733 208 T CA 2.718 64.900 62.100 0.136 0.000 0.863 208 T CB -1.836 67.156 68.868 0.206 0.000 0.967 208 T HN 0.666 nan 8.240 nan 0.000 0.405 209 V N 3.763 123.678 119.914 0.003 0.000 2.660 209 V HA -0.158 3.962 4.120 0.000 0.000 0.257 209 V C 2.072 178.108 176.094 -0.096 0.000 1.088 209 V CA 2.946 65.218 62.300 -0.047 0.000 1.106 209 V CB -1.345 30.457 31.823 -0.036 0.000 0.686 209 V HN 0.997 nan 8.190 nan 0.000 0.481 210 N N -1.257 117.344 118.700 -0.165 0.000 2.214 210 N HA 0.106 4.846 4.740 0.000 0.000 0.214 210 N C 0.332 175.769 175.510 -0.122 0.000 1.132 210 N CA 0.349 53.296 53.050 -0.172 0.000 0.856 210 N CB 0.338 38.670 38.487 -0.258 0.000 1.020 210 N HN 0.283 nan 8.380 nan 0.000 0.509 211 S N 0.388 116.066 115.700 -0.037 0.000 2.562 211 S HA 0.059 4.529 4.470 0.000 0.000 0.275 211 S C 1.057 175.624 174.600 -0.055 0.000 1.281 211 S CA -0.667 57.595 58.200 0.102 0.000 1.045 211 S CB 0.776 64.098 63.200 0.202 0.000 0.962 211 S HN 0.452 nan 8.310 nan 0.000 0.503 212 E N 3.056 123.139 120.200 -0.195 0.000 2.481 212 E HA 0.010 4.361 4.350 0.000 0.000 0.195 212 E C -0.717 175.495 176.600 -0.646 0.000 1.047 212 E CA 0.304 56.430 56.400 -0.457 0.000 0.867 212 E CB -0.072 29.297 29.700 -0.551 0.000 0.858 212 E HN 0.544 nan 8.360 nan 0.000 0.513 213 F N 1.487 121.400 119.950 -0.063 0.000 2.397 213 F HA 0.434 4.961 4.527 0.000 0.000 0.331 213 F C 0.145 175.890 175.800 -0.093 0.000 1.090 213 F CA -1.207 56.726 58.000 -0.113 0.000 1.065 213 F CB 1.205 40.083 39.000 -0.203 0.000 1.184 213 F HN -0.186 nan 8.300 nan 0.000 0.499 214 D N 1.704 122.159 120.400 0.092 0.000 2.788 214 D HA 0.198 4.838 4.640 0.000 0.000 0.247 214 D C 0.519 176.828 176.300 0.015 0.000 1.236 214 D CA -0.439 53.576 54.000 0.025 0.000 0.898 214 D CB 1.614 42.418 40.800 0.006 0.000 1.401 214 D HN 0.402 nan 8.370 nan 0.000 0.549 215 I N 4.038 124.596 120.570 -0.019 0.000 2.335 215 I HA -0.152 4.018 4.170 0.000 0.000 0.251 215 I C 1.760 177.893 176.117 0.026 0.000 1.129 215 I CA 1.668 62.964 61.300 -0.007 0.000 1.402 215 I CB -0.012 37.977 38.000 -0.017 0.000 1.069 215 I HN 0.403 nan 8.210 nan 0.000 0.424 216 K N -0.228 120.182 120.400 0.017 0.000 2.209 216 K HA -0.132 4.188 4.320 0.000 0.000 0.204 216 K C 1.687 178.301 176.600 0.023 0.000 1.048 216 K CA 1.239 57.537 56.287 0.019 0.000 0.940 216 K CB -0.112 32.395 32.500 0.012 0.000 0.729 216 K HN 0.529 nan 8.250 nan 0.000 0.451 217 Q N 0.026 119.841 119.800 0.025 0.000 2.319 217 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 217 Q C -0.255 175.768 176.000 0.038 0.000 0.896 217 Q CA 0.020 55.840 55.803 0.029 0.000 0.942 217 Q CB 0.580 29.334 28.738 0.027 0.000 1.083 217 Q HN 0.243 nan 8.270 nan 0.000 0.510 218 I N 1.092 121.689 120.570 0.045 0.000 2.312 218 I HA 0.064 4.234 4.170 0.000 0.000 0.290 218 I C 0.842 176.991 176.117 0.053 0.000 1.008 218 I CA -0.154 61.178 61.300 0.054 0.000 1.226 218 I CB 1.637 39.681 38.000 0.074 0.000 1.371 218 I HN 0.050 nan 8.210 nan 0.000 0.468 219 S N 2.617 118.342 115.700 0.041 0.000 2.527 219 S HA 0.151 4.621 4.470 0.000 0.000 0.227 219 S C 0.633 175.250 174.600 0.028 0.000 1.059 219 S CA -0.052 58.167 58.200 0.033 0.000 0.919 219 S CB 0.303 63.517 63.200 0.024 0.000 0.805 219 S HN 0.634 nan 8.310 nan 0.000 0.500 220 S N 0.530 116.247 115.700 0.028 0.000 2.546 220 S HA 0.738 5.208 4.470 0.000 0.000 0.274 220 S C -1.356 173.257 174.600 0.022 0.000 1.121 220 S CA -0.964 57.248 58.200 0.019 0.000 0.887 220 S CB 1.346 64.553 63.200 0.012 0.000 1.094 220 S HN 0.301 nan 8.310 nan 0.000 0.474 221 L N 3.007 124.236 121.223 0.009 0.000 2.341 221 L HA 0.617 4.957 4.340 0.000 0.000 0.278 221 L C -2.086 174.781 176.870 -0.005 0.000 1.005 221 L CA -2.057 52.785 54.840 0.004 0.000 0.818 221 L CB 1.988 44.039 42.059 -0.012 0.000 1.259 221 L HN 0.603 nan 8.230 nan 0.000 0.418 222 P HA 0.052 nan 4.420 nan 0.000 0.274 222 P C -1.114 176.185 177.300 -0.002 0.000 1.237 222 P CA -0.551 62.549 63.100 0.001 0.000 0.793 222 P CB 0.843 32.546 31.700 0.005 0.000 0.977 223 Q N 0.863 120.664 119.800 0.001 0.000 2.293 223 Q HA 0.298 4.638 4.340 0.000 0.000 0.263 223 Q C -1.016 174.990 176.000 0.009 0.000 1.002 223 Q CA -0.107 55.697 55.803 0.002 0.000 0.910 223 Q CB 0.652 29.392 28.738 0.003 0.000 1.185 223 Q HN 0.224 nan 8.270 nan 0.000 0.401 224 V N 4.433 124.353 119.914 0.010 0.000 2.709 224 V HA 0.460 4.580 4.120 0.000 0.000 0.308 224 V C -0.492 175.613 176.094 0.018 0.000 1.062 224 V CA -0.790 61.522 62.300 0.021 0.000 0.901 224 V CB 2.309 34.152 31.823 0.033 0.000 1.003 224 V HN 0.764 nan 8.190 nan 0.000 0.425 225 D N 2.589 122.999 120.400 0.017 0.000 2.531 225 D HA 0.643 5.283 4.640 0.000 0.000 0.244 225 D C -1.030 175.271 176.300 0.003 0.000 1.090 225 D CA -0.348 53.656 54.000 0.006 0.000 0.989 225 D CB 2.963 43.759 40.800 -0.006 0.000 1.433 225 D HN 0.324 nan 8.370 nan 0.000 0.492 226 I N 0.806 121.371 120.570 -0.010 0.000 2.436 226 I HA 0.544 4.714 4.170 0.000 0.000 0.289 226 I C -0.302 175.772 176.117 -0.070 0.000 1.010 226 I CA -0.792 60.499 61.300 -0.015 0.000 1.098 226 I CB 1.896 39.914 38.000 0.031 0.000 1.266 226 I HN 0.234 nan 8.210 nan 0.000 0.434 227 A N 5.554 128.278 122.820 -0.160 0.000 2.337 227 A HA 0.657 4.977 4.320 0.000 0.000 0.329 227 A C -1.579 175.943 177.584 -0.103 0.000 1.146 227 A CA -0.404 51.439 52.037 -0.324 0.000 0.800 227 A CB 1.039 19.398 19.000 -1.068 0.000 1.220 227 A HN 0.638 nan 8.150 nan 0.000 0.472 228 Y N 1.250 121.495 120.300 -0.091 0.000 2.361 228 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 228 Y C 0.618 176.656 175.900 0.229 0.000 1.101 228 Y CA 0.246 58.403 58.100 0.094 0.000 1.137 228 Y CB 1.688 40.219 38.460 0.119 0.000 1.207 228 Y HN 0.639 nan 8.280 nan 0.000 0.463 229 S N 5.214 120.914 115.700 -0.001 0.000 2.501 229 S HA 0.768 5.238 4.470 0.000 0.000 0.301 229 S C -1.652 173.081 174.600 0.221 0.000 1.096 229 S CA -0.244 57.973 58.200 0.030 0.000 1.063 229 S CB 0.390 63.602 63.200 0.020 0.000 1.042 229 S HN 0.639 nan 8.310 nan 0.000 0.494 230 Y N -0.172 120.222 120.300 0.157 0.000 2.818 230 Y HA 0.655 5.205 4.550 0.000 0.000 0.341 230 Y C -0.014 175.956 175.900 0.116 0.000 1.283 230 Y CA -1.246 56.949 58.100 0.157 0.000 1.075 230 Y CB 0.032 38.598 38.460 0.176 0.000 1.370 230 Y HN 0.707 nan 8.280 nan 0.000 0.448 231 G N 1.187 110.122 108.800 0.225 0.000 2.380 231 G HA2 0.287 4.247 3.960 0.000 0.000 0.242 231 G HA3 0.287 4.247 3.960 0.000 0.000 0.242 231 G C 0.048 175.002 174.900 0.089 0.000 1.298 231 G CA 0.590 45.761 45.100 0.119 0.000 0.878 231 G HN 1.136 nan 8.290 nan 0.000 0.542 232 N N -1.149 117.560 118.700 0.016 0.000 2.800 232 N HA -0.222 4.518 4.740 0.000 0.000 0.250 232 N C 0.446 175.907 175.510 -0.081 0.000 1.078 232 N CA 0.945 54.001 53.050 0.009 0.000 0.804 232 N CB -1.106 37.432 38.487 0.085 0.000 1.135 232 N HN 0.601 nan 8.380 nan 0.000 0.565 233 V N 0.171 119.890 119.914 -0.324 0.000 3.096 233 V HA 0.475 4.595 4.120 0.000 0.000 0.306 233 V C 0.981 176.997 176.094 -0.129 0.000 1.088 233 V CA 0.945 62.955 62.300 -0.484 0.000 1.129 233 V CB 1.198 32.579 31.823 -0.736 0.000 1.014 233 V HN 0.417 nan 8.190 nan 0.000 0.486 234 T N 1.108 115.649 114.554 -0.021 0.000 2.888 234 T HA 0.405 4.755 4.350 0.000 0.000 0.288 234 T C 0.338 175.099 174.700 0.103 0.000 1.063 234 T CA -0.016 62.100 62.100 0.026 0.000 1.010 234 T CB 1.477 70.371 68.868 0.044 0.000 1.214 234 T HN 0.741 nan 8.240 nan 0.000 0.533 235 D N -0.233 120.201 120.400 0.057 0.000 2.378 235 D HA 0.006 4.646 4.640 0.000 0.000 0.227 235 D C 1.438 177.862 176.300 0.207 0.000 1.012 235 D CA 0.447 54.499 54.000 0.088 0.000 0.905 235 D CB -0.839 39.937 40.800 -0.039 0.000 0.895 235 D HN 0.544 nan 8.370 nan 0.000 0.532 236 T N 0.464 115.116 114.554 0.163 0.000 2.607 236 T HA -0.178 4.172 4.350 0.000 0.000 0.267 236 T C 2.123 176.906 174.700 0.139 0.000 1.049 236 T CA 2.269 64.447 62.100 0.130 0.000 1.162 236 T CB -0.630 68.296 68.868 0.096 0.000 0.863 236 T HN 0.420 nan 8.240 nan 0.000 0.424 237 A N 0.307 123.206 122.820 0.131 0.000 1.940 237 A HA -0.089 4.231 4.320 0.000 0.000 0.219 237 A C 2.073 179.664 177.584 0.013 0.000 1.176 237 A CA 1.495 53.549 52.037 0.028 0.000 0.631 237 A CB -1.015 17.954 19.000 -0.052 0.000 0.814 237 A HN 0.609 nan 8.150 nan 0.000 0.446 238 Y N 0.011 120.330 120.300 0.031 0.000 2.109 238 Y HA -0.153 4.397 4.550 0.000 0.000 0.285 238 Y C 2.454 178.357 175.900 0.005 0.000 1.131 238 Y CA 1.830 59.938 58.100 0.012 0.000 1.121 238 Y CB -0.378 38.075 38.460 -0.010 0.000 0.987 238 Y HN 0.166 nan 8.280 nan 0.000 0.495 239 K N -0.055 120.461 120.400 0.192 0.000 2.103 239 K HA -0.197 4.123 4.320 0.000 0.000 0.207 239 K C 2.342 178.984 176.600 0.071 0.000 1.048 239 K CA 1.183 57.530 56.287 0.100 0.000 0.930 239 K CB -0.414 32.132 32.500 0.077 0.000 0.716 239 K HN 0.320 nan 8.250 nan 0.000 0.444 240 A N 0.901 123.761 122.820 0.067 0.000 1.930 240 A HA -0.133 4.187 4.320 0.000 0.000 0.217 240 A C 1.951 179.553 177.584 0.031 0.000 1.175 240 A CA 1.161 53.222 52.037 0.041 0.000 0.627 240 A CB -0.263 18.758 19.000 0.035 0.000 0.815 240 A HN 0.095 nan 8.150 nan 0.000 0.443 241 L N -0.809 120.432 121.223 0.029 0.000 2.179 241 L HA 0.068 4.409 4.340 0.000 0.000 0.208 241 L C 2.876 179.761 176.870 0.025 0.000 1.096 241 L CA 1.561 56.410 54.840 0.015 0.000 0.779 241 L CB -1.364 40.694 42.059 -0.002 0.000 0.922 241 L HN 0.400 nan 8.230 nan 0.000 0.443 242 A N -0.913 121.931 122.820 0.040 0.000 1.877 242 A HA -0.241 4.079 4.320 0.000 0.000 0.216 242 A C 2.133 179.735 177.584 0.030 0.000 1.186 242 A CA 1.410 53.469 52.037 0.038 0.000 0.620 242 A CB -0.470 18.561 19.000 0.050 0.000 0.822 242 A HN 0.512 nan 8.150 nan 0.000 0.443 243 Q N -0.576 119.243 119.800 0.031 0.000 2.234 243 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 243 Q C 0.914 176.925 176.000 0.019 0.000 0.980 243 Q CA 1.529 57.347 55.803 0.025 0.000 0.869 243 Q CB -0.264 28.489 28.738 0.024 0.000 0.912 243 Q HN 0.726 nan 8.270 nan 0.000 0.436 244 N N -1.383 117.328 118.700 0.018 0.000 2.322 244 N HA 0.108 4.848 4.740 0.000 0.000 0.194 244 N C 0.373 175.889 175.510 0.011 0.000 1.126 244 N CA 0.563 53.620 53.050 0.012 0.000 0.845 244 N CB 1.180 39.673 38.487 0.010 0.000 0.976 244 N HN 0.330 nan 8.380 nan 0.000 0.475 245 G N -0.900 107.909 108.800 0.014 0.000 2.255 245 G HA2 -0.183 3.777 3.960 0.000 0.000 0.196 245 G HA3 -0.183 3.777 3.960 0.000 0.000 0.196 245 G C 0.221 175.129 174.900 0.013 0.000 0.998 245 G CA -0.253 44.855 45.100 0.012 0.000 0.656 245 G HN 0.447 nan 8.290 nan 0.000 0.490 246 A N 1.019 123.848 122.820 0.016 0.000 2.537 246 A HA 0.518 4.838 4.320 0.000 0.000 0.260 246 A C 1.427 179.024 177.584 0.021 0.000 1.082 246 A CA 1.060 53.108 52.037 0.017 0.000 0.765 246 A CB 0.254 19.266 19.000 0.019 0.000 1.019 246 A HN 0.286 nan 8.150 nan 0.000 0.507 247 K N 1.322 121.734 120.400 0.021 0.000 2.361 247 K HA 0.266 4.586 4.320 0.000 0.000 0.196 247 K C 0.481 177.097 176.600 0.027 0.000 1.039 247 K CA 1.160 57.461 56.287 0.023 0.000 1.001 247 K CB 0.183 32.695 32.500 0.021 0.000 0.795 247 K HN 0.801 nan 8.250 nan 0.000 0.495 248 A N 1.127 123.964 122.820 0.028 0.000 2.520 248 A HA 0.586 4.906 4.320 0.000 0.000 0.298 248 A C -1.753 175.846 177.584 0.025 0.000 1.051 248 A CA -0.714 51.340 52.037 0.028 0.000 0.690 248 A CB 1.374 20.400 19.000 0.043 0.000 1.281 248 A HN 0.063 nan 8.150 nan 0.000 0.402 249 L N 1.941 123.174 121.223 0.016 0.000 2.341 249 L HA 0.646 4.986 4.340 0.000 0.000 0.278 249 L C -0.848 176.038 176.870 0.026 0.000 1.005 249 L CA -0.343 54.514 54.840 0.028 0.000 0.818 249 L CB 1.409 43.502 42.059 0.056 0.000 1.259 249 L HN 0.616 nan 8.230 nan 0.000 0.418 250 I N 4.127 124.718 120.570 0.035 0.000 2.304 250 I HA 0.204 4.374 4.170 0.000 0.000 0.291 250 I C 0.043 176.197 176.117 0.061 0.000 1.018 250 I CA -0.230 61.096 61.300 0.042 0.000 1.260 250 I CB 0.646 38.679 38.000 0.055 0.000 1.390 250 I HN 0.480 nan 8.210 nan 0.000 0.475 251 H N 7.621 126.680 119.070 -0.017 0.000 2.761 251 H HA 0.449 5.005 4.556 0.000 0.000 0.284 251 H C -0.512 174.806 175.328 -0.018 0.000 1.105 251 H CA -0.708 55.351 56.048 0.018 0.000 1.352 251 H CB 1.121 30.881 29.762 -0.003 0.000 1.423 251 H HN 0.713 nan 8.280 nan 0.000 0.464 252 A N 5.457 128.042 122.820 -0.393 0.000 3.004 252 A HA 0.330 4.650 4.320 0.000 0.000 0.286 252 A C 1.008 178.200 177.584 -0.653 0.000 1.632 252 A CA -0.032 51.787 52.037 -0.364 0.000 1.339 252 A CB -0.601 18.318 19.000 -0.135 0.000 1.136 252 A HN 0.826 nan 8.150 nan 0.000 0.577 253 G N 0.438 108.742 108.800 -0.827 0.000 2.599 253 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 253 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 253 G C 0.292 174.751 174.900 -0.734 0.000 1.200 253 G CA -0.072 44.629 45.100 -0.666 0.000 0.896 253 G HN 0.439 nan 8.290 nan 0.000 0.536 254 T N -0.500 113.723 114.554 -0.553 0.000 2.849 254 T HA 0.495 4.845 4.350 0.000 0.000 0.284 254 T C 1.413 175.914 174.700 -0.333 0.000 1.004 254 T CA 1.164 62.899 62.100 -0.609 0.000 1.021 254 T CB 0.429 69.191 68.868 -0.176 0.000 1.013 254 T HN 1.575 nan 8.240 nan 0.000 0.527 255 G N 2.491 111.160 108.800 -0.219 0.000 2.661 255 G HA2 -0.348 3.612 3.960 0.000 0.000 0.327 255 G HA3 -0.348 3.612 3.960 0.000 0.000 0.327 255 G C 0.464 175.304 174.900 -0.101 0.000 1.320 255 G CA 0.763 45.793 45.100 -0.116 0.000 0.997 255 G HN 0.807 nan 8.290 nan 0.000 0.543 256 N N 2.043 120.713 118.700 -0.050 0.000 3.091 256 N HA 0.448 5.188 4.740 0.000 0.000 0.301 256 N C 1.250 176.775 175.510 0.025 0.000 1.325 256 N CA 1.624 54.666 53.050 -0.014 0.000 1.143 256 N CB -0.679 37.805 38.487 -0.005 0.000 1.450 256 N HN 1.784 nan 8.380 nan 0.000 0.542 257 G N 0.043 108.842 108.800 -0.001 0.000 2.203 257 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 257 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 257 G C 0.052 175.038 174.900 0.144 0.000 1.012 257 G CA 0.389 45.522 45.100 0.055 0.000 0.749 257 G HN 0.440 nan 8.290 nan 0.000 0.512 258 S N -1.221 114.532 115.700 0.089 0.000 2.558 258 S HA 0.380 4.850 4.470 0.000 0.000 0.288 258 S C 0.516 175.205 174.600 0.149 0.000 1.318 258 S CA 0.295 58.549 58.200 0.090 0.000 1.056 258 S CB 2.261 65.481 63.200 0.033 0.000 0.853 258 S HN 1.522 nan 8.310 nan 0.000 0.505 259 V N 2.718 122.658 119.914 0.042 0.000 2.495 259 V HA 0.602 4.722 4.120 0.000 0.000 0.298 259 V C 0.240 176.315 176.094 -0.031 0.000 1.031 259 V CA -0.696 61.566 62.300 -0.062 0.000 0.871 259 V CB 1.770 33.379 31.823 -0.357 0.000 0.988 259 V HN 0.900 nan 8.190 nan 0.000 0.432 260 S N 3.970 119.650 115.700 -0.034 0.000 2.563 260 S HA 0.059 4.529 4.470 0.000 0.000 0.284 260 S C 1.663 176.235 174.600 -0.045 0.000 1.331 260 S CA 0.406 58.584 58.200 -0.036 0.000 1.047 260 S CB 0.967 64.135 63.200 -0.054 0.000 0.859 260 S HN 1.710 nan 8.310 nan 0.000 0.514 261 S N 3.971 119.655 115.700 -0.026 0.000 2.442 261 S HA -0.163 4.307 4.470 0.000 0.000 0.236 261 S C 1.694 176.275 174.600 -0.032 0.000 1.007 261 S CA 1.117 59.305 58.200 -0.021 0.000 0.965 261 S CB -0.382 62.811 63.200 -0.011 0.000 0.773 261 S HN 0.853 nan 8.310 nan 0.000 0.504 262 R N -0.024 120.451 120.500 -0.043 0.000 2.299 262 R HA 0.301 4.641 4.340 0.000 0.000 0.197 262 R C 1.485 177.738 176.300 -0.078 0.000 0.971 262 R CA 0.474 56.546 56.100 -0.047 0.000 1.030 262 R CB -0.136 30.144 30.300 -0.034 0.000 0.932 262 R HN 0.439 nan 8.270 nan 0.000 0.477 263 L N -0.898 120.254 121.223 -0.119 0.000 2.642 263 L HA 0.181 4.521 4.340 0.000 0.000 0.233 263 L C 1.762 178.509 176.870 -0.205 0.000 1.077 263 L CA 0.415 55.126 54.840 -0.214 0.000 0.879 263 L CB 0.530 42.396 42.059 -0.321 0.000 1.151 263 L HN 0.068 nan 8.230 nan 0.000 0.495 264 T N 1.099 115.595 114.554 -0.097 0.000 2.624 264 T HA -0.164 4.186 4.350 0.000 0.000 0.268 264 T C -0.733 174.011 174.700 0.073 0.000 1.041 264 T CA 2.152 64.282 62.100 0.049 0.000 1.159 264 T CB -1.163 67.766 68.868 0.101 0.000 0.863 264 T HN 0.219 nan 8.240 nan 0.000 0.434 265 P HA -0.055 nan 4.420 nan 0.000 0.215 265 P C 1.452 178.758 177.300 0.010 0.000 1.153 265 P CA 1.591 64.701 63.100 0.017 0.000 0.853 265 P CB -0.290 31.409 31.700 -0.002 0.000 0.788 266 A N -0.396 122.400 122.820 -0.040 0.000 1.877 266 A HA -0.169 4.151 4.320 0.000 0.000 0.216 266 A C 2.184 179.738 177.584 -0.050 0.000 1.186 266 A CA 1.619 53.620 52.037 -0.059 0.000 0.620 266 A CB -1.619 17.308 19.000 -0.121 0.000 0.822 266 A HN 0.068 nan 8.150 nan 0.000 0.443 267 L N -0.091 121.075 121.223 -0.096 0.000 2.046 267 L HA -0.183 4.157 4.340 0.000 0.000 0.208 267 L C 2.704 179.709 176.870 0.224 0.000 1.077 267 L CA 2.034 56.818 54.840 -0.093 0.000 0.747 267 L CB -1.067 40.734 42.059 -0.429 0.000 0.896 267 L HN 0.509 nan 8.230 nan 0.000 0.432 268 Q N -1.716 118.278 119.800 0.324 0.000 2.123 268 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 268 Q C 2.023 178.111 176.000 0.146 0.000 0.966 268 Q CA 1.798 57.770 55.803 0.282 0.000 0.845 268 Q CB -0.337 28.480 28.738 0.131 0.000 0.907 268 Q HN 0.444 nan 8.270 nan 0.000 0.439 269 T N 1.361 115.968 114.554 0.087 0.000 2.777 269 T HA -0.105 4.245 4.350 0.000 0.000 0.266 269 T C 1.680 176.415 174.700 0.059 0.000 1.040 269 T CA 0.709 62.842 62.100 0.055 0.000 1.141 269 T CB -0.144 68.744 68.868 0.032 0.000 0.868 269 T HN 0.043 nan 8.240 nan 0.000 0.444 270 L N 1.253 122.511 121.223 0.058 0.000 2.083 270 L HA 0.059 4.399 4.340 0.000 0.000 0.209 270 L C 2.504 179.415 176.870 0.068 0.000 1.083 270 L CA 1.516 56.385 54.840 0.048 0.000 0.752 270 L CB -0.729 41.345 42.059 0.025 0.000 0.899 270 L HN 0.028 nan 8.230 nan 0.000 0.433 271 R N 0.090 120.660 120.500 0.118 0.000 2.091 271 R HA -0.179 4.161 4.340 0.000 0.000 0.238 271 R C 2.295 178.654 176.300 0.099 0.000 1.136 271 R CA 1.516 57.707 56.100 0.152 0.000 0.959 271 R CB -0.560 29.927 30.300 0.311 0.000 0.856 271 R HN 0.121 nan 8.270 nan 0.000 0.437 272 K N -0.192 120.257 120.400 0.081 0.000 2.147 272 K HA -0.047 4.273 4.320 0.000 0.000 0.205 272 K C 0.508 177.133 176.600 0.041 0.000 1.049 272 K CA 1.836 58.153 56.287 0.049 0.000 0.936 272 K CB -0.185 32.337 32.500 0.038 0.000 0.722 272 K HN 0.313 nan 8.250 nan 0.000 0.446 273 T N -0.050 114.530 114.554 0.043 0.000 3.272 273 T HA 0.210 4.560 4.350 0.000 0.000 0.250 273 T C 0.813 175.534 174.700 0.035 0.000 1.082 273 T CA 0.438 62.559 62.100 0.034 0.000 0.968 273 T CB -0.078 68.808 68.868 0.030 0.000 1.015 273 T HN 0.394 nan 8.240 nan 0.000 0.563 274 G N 1.767 110.592 108.800 0.041 0.000 2.147 274 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 274 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 274 G C 0.126 175.051 174.900 0.042 0.000 1.005 274 G CA 0.017 45.142 45.100 0.041 0.000 0.713 274 G HN 0.525 nan 8.290 nan 0.000 0.515 275 T N 1.941 116.522 114.554 0.045 0.000 2.767 275 T HA 0.487 4.837 4.350 0.000 0.000 0.288 275 T C 0.361 175.085 174.700 0.040 0.000 0.963 275 T CA -0.450 61.673 62.100 0.038 0.000 1.019 275 T CB 1.530 70.417 68.868 0.032 0.000 0.923 275 T HN 0.266 nan 8.240 nan 0.000 0.468 276 Q N 2.374 122.194 119.800 0.034 0.000 2.352 276 Q HA 0.246 4.586 4.340 0.000 0.000 0.260 276 Q C -0.219 175.771 176.000 -0.017 0.000 0.976 276 Q CA -0.033 55.789 55.803 0.032 0.000 0.881 276 Q CB 0.823 29.584 28.738 0.038 0.000 1.235 276 Q HN 0.488 nan 8.270 nan 0.000 0.419 277 I N 4.017 124.548 120.570 -0.066 0.000 2.382 277 I HA 0.304 4.474 4.170 0.000 0.000 0.285 277 I C -0.255 175.740 176.117 -0.203 0.000 1.007 277 I CA -0.804 60.350 61.300 -0.242 0.000 1.142 277 I CB 0.723 38.300 38.000 -0.704 0.000 1.289 277 I HN 0.434 nan 8.210 nan 0.000 0.453 278 I N 6.470 126.946 120.570 -0.156 0.000 2.355 278 I HA 0.322 4.492 4.170 0.000 0.000 0.288 278 I C 0.595 176.648 176.117 -0.105 0.000 0.999 278 I CA -0.314 60.877 61.300 -0.182 0.000 1.163 278 I CB 0.805 38.662 38.000 -0.238 0.000 1.316 278 I HN 0.271 nan 8.210 nan 0.000 0.454 279 R N 4.281 124.732 120.500 -0.081 0.000 2.210 279 R HA 0.416 4.757 4.340 0.000 0.000 0.338 279 R C 0.100 176.415 176.300 0.025 0.000 1.062 279 R CA -0.155 55.974 56.100 0.049 0.000 0.902 279 R CB 1.133 31.485 30.300 0.086 0.000 1.050 279 R HN 0.666 nan 8.270 nan 0.000 0.461 280 S N 1.575 117.284 115.700 0.014 0.000 2.667 280 S HA 0.647 5.117 4.470 0.000 0.000 0.292 280 S C -0.370 174.195 174.600 -0.059 0.000 1.108 280 S CA -0.399 57.806 58.200 0.008 0.000 0.992 280 S CB 1.266 64.481 63.200 0.025 0.000 1.269 280 S HN 0.643 nan 8.310 nan 0.000 0.528 281 S N -0.659 114.997 115.700 -0.073 0.000 2.615 281 S HA 0.428 4.898 4.470 0.000 0.000 0.269 281 S C -0.977 173.547 174.600 -0.127 0.000 1.161 281 S CA -0.501 57.589 58.200 -0.185 0.000 0.817 281 S CB 0.638 63.742 63.200 -0.161 0.000 1.131 281 S HN 1.004 nan 8.310 nan 0.000 0.467 282 H N -0.851 118.133 119.070 -0.143 0.000 2.524 282 H HA 0.638 5.194 4.556 0.000 0.000 0.299 282 H C -0.428 174.882 175.328 -0.030 0.000 1.074 282 H CA -0.596 55.405 56.048 -0.079 0.000 1.115 282 H CB -0.401 29.281 29.762 -0.134 0.000 1.522 282 H HN 0.326 nan 8.280 nan 0.000 0.543 283 V N 1.881 121.796 119.914 0.003 0.000 2.220 283 V HA 0.132 4.252 4.120 0.000 0.000 0.265 283 V C 0.115 176.208 176.094 -0.001 0.000 1.078 283 V CA -0.563 61.737 62.300 0.000 0.000 0.872 283 V CB 0.422 32.213 31.823 -0.054 0.000 1.121 283 V HN 0.580 nan 8.190 nan 0.000 0.460 284 N N 1.711 120.419 118.700 0.012 0.000 2.236 284 N HA 0.056 4.796 4.740 0.000 0.000 0.196 284 N C 1.365 176.848 175.510 -0.046 0.000 1.114 284 N CA 0.068 53.117 53.050 -0.003 0.000 0.859 284 N CB 0.885 39.386 38.487 0.024 0.000 0.982 284 N HN 0.587 nan 8.380 nan 0.000 0.493 285 Q N 0.022 119.785 119.800 -0.063 0.000 2.389 285 Q HA 0.170 4.510 4.340 0.000 0.000 0.204 285 Q C 0.492 176.385 176.000 -0.177 0.000 0.944 285 Q CA 0.278 56.016 55.803 -0.108 0.000 0.908 285 Q CB 0.549 29.234 28.738 -0.089 0.000 1.002 285 Q HN 0.287 nan 8.270 nan 0.000 0.493 286 G N -2.098 106.603 108.800 -0.166 0.000 2.349 286 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 286 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 286 G C -0.601 174.235 174.900 -0.107 0.000 1.380 286 G CA -0.291 44.661 45.100 -0.247 0.000 0.811 286 G HN 0.290 nan 8.290 nan 0.000 0.519 287 G N -1.396 107.381 108.800 -0.038 0.000 2.693 287 G HA2 0.508 4.468 3.960 0.000 0.000 0.226 287 G HA3 0.508 4.468 3.960 0.000 0.000 0.226 287 G C -0.249 174.770 174.900 0.199 0.000 1.354 287 G CA 0.593 45.695 45.100 0.004 0.000 0.873 287 G HN 2.425 nan 8.290 nan 0.000 0.562 288 F N -3.928 116.068 119.950 0.076 0.000 2.773 288 F HA 0.691 5.218 4.527 0.000 0.000 0.314 288 F C -0.422 175.437 175.800 0.099 0.000 1.160 288 F CA -1.373 56.662 58.000 0.058 0.000 0.920 288 F CB 0.829 39.785 39.000 -0.073 0.000 1.323 288 F HN 0.704 nan 8.300 nan 0.000 0.457 289 V N 2.966 123.125 119.914 0.409 0.000 2.432 289 V HA 0.367 4.487 4.120 0.000 0.000 0.275 289 V C 0.040 176.454 176.094 0.534 0.000 1.043 289 V CA -0.525 61.965 62.300 0.316 0.000 0.925 289 V CB 1.136 33.085 31.823 0.210 0.000 0.985 289 V HN 0.654 nan 8.190 nan 0.000 0.466 290 L N 5.161 126.614 121.223 0.383 0.000 2.292 290 L HA 0.514 4.854 4.340 0.000 0.000 0.284 290 L C 0.647 177.704 176.870 0.311 0.000 1.065 290 L CA -0.405 54.679 54.840 0.407 0.000 0.806 290 L CB 1.176 43.387 42.059 0.254 0.000 1.175 290 L HN 0.622 nan 8.230 nan 0.000 0.431 291 R N 3.877 124.595 120.500 0.363 0.000 2.442 291 R HA 0.059 4.399 4.340 0.000 0.000 0.291 291 R C 0.333 176.757 176.300 0.206 0.000 1.069 291 R CA -0.007 56.268 56.100 0.291 0.000 1.022 291 R CB 0.280 30.816 30.300 0.395 0.000 0.976 291 R HN 0.754 nan 8.270 nan 0.000 0.443 292 N N 1.052 119.841 118.700 0.150 0.000 2.863 292 N HA -0.278 4.462 4.740 0.000 0.000 0.245 292 N C 0.179 175.742 175.510 0.087 0.000 1.001 292 N CA 1.371 54.481 53.050 0.099 0.000 0.901 292 N CB -1.220 37.316 38.487 0.082 0.000 1.124 292 N HN 0.658 nan 8.380 nan 0.000 0.582 293 A N 0.803 123.686 122.820 0.105 0.000 1.849 293 A HA 0.019 4.339 4.320 0.000 0.000 0.214 293 A C 1.913 179.537 177.584 0.066 0.000 1.269 293 A CA 1.133 53.218 52.037 0.081 0.000 0.605 293 A CB -0.126 18.922 19.000 0.081 0.000 0.937 293 A HN 0.173 nan 8.150 nan 0.000 0.461 294 E N -0.364 119.882 120.200 0.076 0.000 2.299 294 E HA 0.057 4.407 4.350 0.000 0.000 0.193 294 E C 0.026 176.672 176.600 0.076 0.000 0.998 294 E CA 0.547 56.987 56.400 0.066 0.000 0.851 294 E CB 0.191 29.932 29.700 0.069 0.000 0.795 294 E HN 0.491 nan 8.360 nan 0.000 0.492 295 Q N -0.132 119.728 119.800 0.099 0.000 2.421 295 Q HA 0.320 4.660 4.340 0.000 0.000 0.280 295 Q C -2.574 173.448 176.000 0.037 0.000 1.085 295 Q CA -2.097 53.765 55.803 0.098 0.000 0.807 295 Q CB 2.385 31.281 28.738 0.265 0.000 1.405 295 Q HN -0.091 nan 8.270 nan 0.000 0.419 296 P HA 0.115 nan 4.420 nan 0.000 0.256 296 P C -0.262 176.937 177.300 -0.169 0.000 1.689 296 P CA 0.021 63.056 63.100 -0.107 0.000 1.124 296 P CB 0.301 31.916 31.700 -0.141 0.000 1.766 297 D N 1.467 121.839 120.400 -0.048 0.000 2.178 297 D HA -0.143 4.497 4.640 0.000 0.000 0.202 297 D C 0.941 177.191 176.300 -0.085 0.000 0.974 297 D CA 1.217 55.204 54.000 -0.022 0.000 0.841 297 D CB 0.034 40.893 40.800 0.098 0.000 0.953 297 D HN 0.325 nan 8.370 nan 0.000 0.478 298 D N 0.987 121.352 120.400 -0.059 0.000 2.117 298 D HA -0.103 4.537 4.640 0.000 0.000 0.198 298 D C 2.096 178.329 176.300 -0.111 0.000 0.982 298 D CA 0.792 54.758 54.000 -0.056 0.000 0.828 298 D CB 0.054 40.843 40.800 -0.019 0.000 0.967 298 D HN 0.118 nan 8.370 nan 0.000 0.464 299 K N 0.903 121.210 120.400 -0.156 0.000 2.001 299 K HA -0.031 4.289 4.320 0.000 0.000 0.208 299 K C 1.616 178.048 176.600 -0.280 0.000 1.048 299 K CA 0.744 56.918 56.287 -0.188 0.000 0.932 299 K CB -0.562 31.829 32.500 -0.183 0.000 0.715 299 K HN 0.134 nan 8.250 nan 0.000 0.437 300 N N 1.239 119.644 118.700 -0.491 0.000 2.457 300 N HA -0.114 4.626 4.740 0.000 0.000 0.180 300 N C -0.260 174.947 175.510 -0.504 0.000 1.050 300 N CA 0.588 53.184 53.050 -0.756 0.000 0.906 300 N CB -0.168 37.207 38.487 -1.855 0.000 0.968 300 N HN 0.199 nan 8.380 nan 0.000 0.445 301 D N -1.356 118.883 120.400 -0.269 0.000 2.775 301 D HA -0.136 4.504 4.640 0.000 0.000 0.235 301 D C -1.067 175.319 176.300 0.142 0.000 1.120 301 D CA 0.376 54.346 54.000 -0.051 0.000 0.708 301 D CB -0.979 39.808 40.800 -0.022 0.000 1.084 301 D HN 0.176 nan 8.370 nan 0.000 0.434 302 W N -0.416 120.854 121.300 -0.050 0.000 2.485 302 W HA 0.698 5.358 4.660 0.000 0.000 0.364 302 W C 0.541 177.003 176.519 -0.095 0.000 1.171 302 W CA -0.984 56.321 57.345 -0.066 0.000 1.304 302 W CB 0.371 29.792 29.460 -0.066 0.000 1.335 302 W HN -0.065 nan 8.180 nan 0.000 0.643 303 V N 1.243 121.207 119.914 0.083 0.000 2.769 303 V HA 0.743 4.863 4.120 0.000 0.000 0.312 303 V C -1.390 174.609 176.094 -0.157 0.000 1.061 303 V CA -0.860 61.377 62.300 -0.105 0.000 0.931 303 V CB 1.854 33.560 31.823 -0.195 0.000 1.010 303 V HN 0.231 nan 8.190 nan 0.000 0.433 304 V N 5.343 125.141 119.914 -0.194 0.000 2.472 304 V HA 0.629 4.749 4.120 0.000 0.000 0.290 304 V C 1.250 177.215 176.094 -0.215 0.000 1.037 304 V CA 0.366 62.611 62.300 -0.092 0.000 0.908 304 V CB 1.573 33.448 31.823 0.086 0.000 0.985 304 V HN 1.237 nan 8.190 nan 0.000 0.454 305 A N 3.837 126.571 122.820 -0.143 0.000 2.259 305 A HA 0.154 4.474 4.320 0.000 0.000 0.208 305 A C 1.046 178.852 177.584 0.370 0.000 1.201 305 A CA 1.057 53.053 52.037 -0.067 0.000 0.824 305 A CB -0.834 18.187 19.000 0.035 0.000 0.838 305 A HN 1.278 nan 8.150 nan 0.000 0.485 306 H N 0.456 119.695 119.070 0.282 0.000 1.452 306 H HA -0.243 4.313 4.556 0.000 0.000 0.090 306 H C 0.726 176.302 175.328 0.413 0.000 0.625 306 H CA 2.203 58.487 56.048 0.393 0.000 1.901 306 H CB -0.979 29.039 29.762 0.427 0.000 2.257 306 H HN 0.492 nan 8.280 nan 0.000 0.961 307 D N 2.206 122.675 120.400 0.116 0.000 2.349 307 D HA 0.077 4.717 4.640 0.000 0.000 0.214 307 D C 0.490 176.930 176.300 0.232 0.000 1.063 307 D CA 0.108 54.237 54.000 0.216 0.000 0.847 307 D CB -0.300 40.682 40.800 0.305 0.000 0.933 307 D HN 0.363 nan 8.370 nan 0.000 0.513 308 L N 2.463 123.844 121.223 0.263 0.000 2.462 308 L HA 0.064 4.404 4.340 0.000 0.000 0.272 308 L C 0.911 177.887 176.870 0.176 0.000 1.166 308 L CA -0.637 54.338 54.840 0.224 0.000 0.880 308 L CB 0.079 42.333 42.059 0.325 0.000 1.142 308 L HN 0.027 nan 8.230 nan 0.000 0.473 309 N N 4.830 123.606 118.700 0.127 0.000 2.288 309 N HA 0.138 4.878 4.740 0.000 0.000 0.237 309 N C -2.108 173.475 175.510 0.122 0.000 1.311 309 N CA -1.507 51.605 53.050 0.104 0.000 0.909 309 N CB -0.118 38.416 38.487 0.078 0.000 1.167 309 N HN 0.152 nan 8.380 nan 0.000 0.476 310 P HA -0.193 nan 4.420 nan 0.000 0.216 310 P C 1.047 178.421 177.300 0.124 0.000 1.153 310 P CA 1.709 64.872 63.100 0.104 0.000 0.858 310 P CB -0.013 31.744 31.700 0.095 0.000 0.789 311 E N -0.090 120.182 120.200 0.120 0.000 2.208 311 E HA -0.132 4.218 4.350 0.000 0.000 0.193 311 E C 1.515 178.219 176.600 0.173 0.000 0.988 311 E CA 1.149 57.625 56.400 0.125 0.000 0.828 311 E CB -0.767 28.994 29.700 0.101 0.000 0.763 311 E HN 0.200 nan 8.360 nan 0.000 0.478 312 K N 1.037 121.551 120.400 0.191 0.000 2.076 312 K HA 0.167 4.487 4.320 0.000 0.000 0.204 312 K C 2.252 179.074 176.600 0.371 0.000 1.051 312 K CA 1.092 57.547 56.287 0.279 0.000 0.949 312 K CB -0.427 32.139 32.500 0.109 0.000 0.726 312 K HN 0.200 nan 8.250 nan 0.000 0.443 313 A N 2.027 125.048 122.820 0.336 0.000 1.908 313 A HA -0.228 4.092 4.320 0.000 0.000 0.218 313 A C 2.288 180.082 177.584 0.351 0.000 1.181 313 A CA 1.877 54.188 52.037 0.456 0.000 0.627 313 A CB -0.526 18.710 19.000 0.392 0.000 0.818 313 A HN 0.312 nan 8.150 nan 0.000 0.445 314 R N -0.423 120.213 120.500 0.226 0.000 2.083 314 R HA -0.137 4.203 4.340 0.000 0.000 0.237 314 R C 1.889 178.265 176.300 0.127 0.000 1.137 314 R CA 1.880 58.072 56.100 0.154 0.000 0.951 314 R CB -0.345 30.018 30.300 0.105 0.000 0.851 314 R HN 0.433 nan 8.270 nan 0.000 0.434 315 I N 1.163 121.821 120.570 0.146 0.000 2.163 315 I HA -0.267 3.903 4.170 0.000 0.000 0.243 315 I C 2.397 178.481 176.117 -0.055 0.000 1.085 315 I CA 0.995 62.348 61.300 0.089 0.000 1.347 315 I CB -1.133 36.969 38.000 0.171 0.000 1.044 315 I HN 0.315 nan 8.210 nan 0.000 0.408 316 L N 1.140 122.335 121.223 -0.046 0.000 1.994 316 L HA -0.155 4.185 4.340 0.000 0.000 0.208 316 L C 2.657 179.359 176.870 -0.279 0.000 1.071 316 L CA 1.830 56.473 54.840 -0.328 0.000 0.745 316 L CB -0.760 41.013 42.059 -0.476 0.000 0.892 316 L HN 0.180 nan 8.230 nan 0.000 0.431 317 V N -2.479 117.436 119.914 0.003 0.000 2.287 317 V HA -0.295 3.825 4.120 0.000 0.000 0.248 317 V C 2.276 178.350 176.094 -0.032 0.000 1.053 317 V CA 2.052 64.397 62.300 0.076 0.000 1.027 317 V CB -1.406 30.541 31.823 0.207 0.000 0.646 317 V HN 0.556 nan 8.190 nan 0.000 0.447 318 E N 0.188 120.370 120.200 -0.030 0.000 2.085 318 E HA -0.184 4.166 4.350 0.000 0.000 0.194 318 E C 2.260 178.797 176.600 -0.104 0.000 0.994 318 E CA 1.567 57.944 56.400 -0.038 0.000 0.801 318 E CB -0.245 29.445 29.700 -0.017 0.000 0.743 318 E HN 0.433 nan 8.360 nan 0.000 0.453 319 L N 0.677 121.773 121.223 -0.212 0.000 2.027 319 L HA -0.095 4.245 4.340 0.000 0.000 0.206 319 L C 2.399 178.907 176.870 -0.603 0.000 1.074 319 L CA 1.766 56.355 54.840 -0.418 0.000 0.745 319 L CB -1.269 40.390 42.059 -0.667 0.000 0.898 319 L HN 0.042 nan 8.230 nan 0.000 0.433 320 A N -0.515 121.935 122.820 -0.617 0.000 1.908 320 A HA -0.248 4.072 4.320 0.000 0.000 0.218 320 A C 2.163 179.698 177.584 -0.080 0.000 1.181 320 A CA 1.917 53.739 52.037 -0.359 0.000 0.627 320 A CB -0.474 18.416 19.000 -0.183 0.000 0.818 320 A HN 0.481 nan 8.150 nan 0.000 0.445 321 M N -0.690 118.868 119.600 -0.071 0.000 2.632 321 M HA -0.030 4.450 4.480 0.000 0.000 0.256 321 M C 1.628 177.928 176.300 -0.001 0.000 1.080 321 M CA 0.438 55.734 55.300 -0.006 0.000 1.084 321 M CB -0.113 32.492 32.600 0.009 0.000 1.439 321 M HN 0.229 nan 8.290 nan 0.000 0.509 322 V N 1.182 121.084 119.914 -0.020 0.000 3.041 322 V HA -0.196 3.924 4.120 0.000 0.000 0.260 322 V C 2.092 178.219 176.094 0.055 0.000 1.105 322 V CA 1.760 64.067 62.300 0.012 0.000 1.125 322 V CB -0.336 31.482 31.823 -0.009 0.000 0.730 322 V HN 0.573 nan 8.190 nan 0.000 0.479 323 K N -1.451 119.001 120.400 0.088 0.000 2.474 323 K HA 0.164 4.484 4.320 0.000 0.000 0.202 323 K C 0.669 177.320 176.600 0.084 0.000 1.248 323 K CA 0.538 56.890 56.287 0.109 0.000 0.946 323 K CB 0.969 33.575 32.500 0.177 0.000 1.102 323 K HN 0.260 nan 8.250 nan 0.000 0.541 324 T N -0.892 113.709 114.554 0.079 0.000 2.883 324 T HA 0.257 4.607 4.350 0.000 0.000 0.301 324 T C -1.083 173.649 174.700 0.054 0.000 1.158 324 T CA -0.596 61.542 62.100 0.063 0.000 1.007 324 T CB 2.069 70.979 68.868 0.071 0.000 1.186 324 T HN 0.101 nan 8.240 nan 0.000 0.499 325 Q N 1.392 121.220 119.800 0.047 0.000 2.093 325 Q HA 0.186 4.526 4.340 0.000 0.000 0.217 325 Q C -0.951 175.076 176.000 0.044 0.000 0.785 325 Q CA -0.171 55.658 55.803 0.044 0.000 1.038 325 Q CB 0.796 29.555 28.738 0.036 0.000 1.190 325 Q HN 0.677 nan 8.270 nan 0.000 0.468 326 D N -0.007 120.420 120.400 0.045 0.000 2.339 326 D HA 0.155 4.795 4.640 0.000 0.000 0.241 326 D C 0.811 177.137 176.300 0.043 0.000 1.183 326 D CA 0.210 54.234 54.000 0.041 0.000 0.859 326 D CB 1.213 42.036 40.800 0.038 0.000 1.067 326 D HN -0.147 nan 8.370 nan 0.000 0.484 327 S N 3.306 119.029 115.700 0.038 0.000 2.380 327 S HA -0.236 4.234 4.470 0.000 0.000 0.229 327 S C 1.602 176.207 174.600 0.008 0.000 1.043 327 S CA 1.376 59.594 58.200 0.031 0.000 1.038 327 S CB 0.007 63.227 63.200 0.032 0.000 0.872 327 S HN 0.556 nan 8.310 nan 0.000 0.456 328 K N 0.717 121.123 120.400 0.010 0.000 2.148 328 K HA -0.030 4.290 4.320 0.000 0.000 0.204 328 K C 2.168 178.777 176.600 0.015 0.000 1.050 328 K CA 0.959 57.248 56.287 0.002 0.000 0.942 328 K CB -0.032 32.480 32.500 0.020 0.000 0.724 328 K HN 0.194 nan 8.250 nan 0.000 0.446 329 E N 0.616 120.839 120.200 0.039 0.000 2.072 329 E HA -0.125 4.225 4.350 0.000 0.000 0.190 329 E C 1.980 178.629 176.600 0.083 0.000 0.982 329 E CA 0.828 57.265 56.400 0.061 0.000 0.803 329 E CB -0.082 29.657 29.700 0.065 0.000 0.755 329 E HN 0.111 nan 8.360 nan 0.000 0.453 330 L N 1.208 122.483 121.223 0.087 0.000 2.056 330 L HA -0.176 4.164 4.340 0.000 0.000 0.207 330 L C 2.469 179.439 176.870 0.167 0.000 1.078 330 L CA 1.486 56.424 54.840 0.163 0.000 0.749 330 L CB -0.843 41.307 42.059 0.153 0.000 0.901 330 L HN 0.084 nan 8.230 nan 0.000 0.433 331 Q N -0.235 119.544 119.800 -0.036 0.000 2.096 331 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 331 Q C 2.450 178.226 176.000 -0.373 0.000 0.982 331 Q CA 1.806 57.402 55.803 -0.344 0.000 0.850 331 Q CB -0.300 28.109 28.738 -0.548 0.000 0.901 331 Q HN 0.350 nan 8.270 nan 0.000 0.422 332 R N -0.154 120.307 120.500 -0.064 0.000 2.080 332 R HA -0.137 4.203 4.340 0.000 0.000 0.236 332 R C 2.250 178.684 176.300 0.224 0.000 1.137 332 R CA 1.795 57.989 56.100 0.157 0.000 0.943 332 R CB -0.531 29.860 30.300 0.153 0.000 0.846 332 R HN 0.437 nan 8.270 nan 0.000 0.431 333 I N 0.283 120.977 120.570 0.206 0.000 2.208 333 I HA -0.279 3.891 4.170 0.000 0.000 0.245 333 I C 1.971 178.229 176.117 0.236 0.000 1.097 333 I CA 1.345 62.807 61.300 0.269 0.000 1.363 333 I CB -0.283 37.802 38.000 0.141 0.000 1.051 333 I HN 0.139 nan 8.210 nan 0.000 0.413 334 F N -0.466 119.541 119.950 0.096 0.000 2.451 334 F HA -0.173 4.354 4.527 0.000 0.000 0.299 334 F C 1.767 177.699 175.800 0.220 0.000 1.101 334 F CA 0.988 59.057 58.000 0.116 0.000 1.436 334 F CB -0.146 38.823 39.000 -0.053 0.000 1.074 334 F HN 0.173 nan 8.300 nan 0.000 0.553 335 W N -0.171 121.237 121.300 0.179 0.000 3.003 335 W HA 0.116 4.776 4.660 -0.000 0.000 0.257 335 W C 1.506 178.010 176.519 -0.026 0.000 1.308 335 W CA 0.278 57.591 57.345 -0.055 0.000 1.529 335 W CB -0.607 28.778 29.460 -0.125 0.000 1.115 335 W HN 0.138 nan 8.180 nan 0.000 0.659 336 E N -2.374 117.982 120.200 0.260 0.000 2.514 336 E HA 0.051 4.401 4.350 0.000 0.000 0.215 336 E C -0.278 176.280 176.600 -0.070 0.000 0.946 336 E CA 0.172 56.599 56.400 0.045 0.000 1.038 336 E CB 0.614 30.265 29.700 -0.081 0.000 1.069 336 E HN 0.010 nan 8.360 nan 0.000 0.503 337 Y N 0.000 120.387 120.300 0.146 0.000 2.660 337 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 337 Y CA 0.000 58.210 58.100 0.184 0.000 1.940 337 Y CB 0.000 38.550 38.460 0.149 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758