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 3kxw_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKKEYLQCQ SLVDVVRLRA LHSPNKKSCT FLNKELEETX TYEQLDQHAK DATA SEQUENCE AIAATLQAEG AKPGDRVLLL FAPGLPLIQA FLGCLYAGCI AVPIYPPAQE DATA SEQUENCE KLLDKAQRIV TNSKPVIVLX IADHIKKFTA XXXXXNPKFL KIPAIALESI DATA SEQUENCE ELNRSSSWQP TSIKSNDIAF LQYTSGSTXH PKGVXVSHHN LLDNLNKIFT DATA SEQUENCE SFHXNDETII FSWLPPHHDX GLIGCILTPI YGGIQAIXXS PFSFLQNPLS DATA SEQUENCE WLKHITKYKA TISGSPNFAY DYCVKRIREE KKEGLDLSSW VTAFNGAEPV DATA SEQUENCE REETXEHFYQ AFKEFGFRKE AFYPCYGLAE ATLLVTGGTP GSSYKTLTLA DATA SEQUENCE KEQFQDHRVH FADDNSPGSY KLVSSGNPIQ EVKIIDPDTL IPCDFDQVGE DATA SEQUENCE IWVQSNSVAK GYWNQPEETR HAFAGKIKDD XXXAIYLRTG DLGFLHENEL DATA SEQUENCE YVTGRIKDLI IIYGKNHYPQ DIEFSLXHSP LHHVLGKCAA FVIQEEHEYK DATA SEQUENCE LTVXCEVKNR FXDDVAQDNL FNEIFELVYE NHQLEVHTIV LIPLKAXPHT DATA SEQUENCE TSGKIRRNFC RKHLLDKTLP IVATWQLNKI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.403 174.600 -0.328 0.000 1.055 0 S CA 0.000 57.838 58.200 -0.604 0.000 1.107 0 S CB 0.000 62.223 63.200 -1.628 0.000 0.593 1 L N 1.649 122.648 121.223 -0.372 0.000 1.995 1 L HA 0.400 4.752 4.340 0.019 0.000 0.206 1 L C 0.156 177.005 176.870 -0.036 0.000 1.098 1 L CA 0.874 55.659 54.840 -0.091 0.000 0.762 1 L CB -0.319 41.739 42.059 -0.002 0.000 0.900 1 L HN 0.406 nan 8.230 nan 0.000 0.441 2 K N 1.123 121.529 120.400 0.009 0.000 2.382 2 K HA -0.005 4.326 4.320 0.019 0.000 0.275 2 K C 0.995 177.557 176.600 -0.062 0.000 1.009 2 K CA -0.077 56.211 56.287 0.001 0.000 0.970 2 K CB 0.988 33.498 32.500 0.015 0.000 0.934 2 K HN 0.106 nan 8.250 nan 0.000 0.479 3 K N 2.238 122.588 120.400 -0.083 0.000 2.097 3 K HA -0.172 4.159 4.320 0.019 0.000 0.206 3 K C 1.744 178.266 176.600 -0.131 0.000 1.049 3 K CA 1.287 57.527 56.287 -0.077 0.000 0.933 3 K CB 0.063 32.530 32.500 -0.054 0.000 0.717 3 K HN 0.618 nan 8.250 nan 0.000 0.442 4 E N -0.375 119.675 120.200 -0.249 0.000 2.118 4 E HA -0.195 4.167 4.350 0.019 0.000 0.195 4 E C 1.645 178.036 176.600 -0.349 0.000 0.992 4 E CA 1.183 57.384 56.400 -0.333 0.000 0.804 4 E CB -0.030 29.390 29.700 -0.468 0.000 0.741 4 E HN 0.307 nan 8.360 nan 0.000 0.458 5 Y N -0.006 120.190 120.300 -0.174 0.000 2.263 5 Y HA -0.065 4.496 4.550 0.019 0.000 0.292 5 Y C 2.037 177.864 175.900 -0.121 0.000 1.130 5 Y CA 0.595 58.574 58.100 -0.201 0.000 1.179 5 Y CB -0.319 37.939 38.460 -0.336 0.000 0.998 5 Y HN 0.046 nan 8.280 nan 0.000 0.532 6 L N -0.259 120.982 121.223 0.030 0.000 2.191 6 L HA -0.254 4.097 4.340 0.019 0.000 0.212 6 L C 1.971 178.873 176.870 0.055 0.000 1.103 6 L CA 1.384 56.255 54.840 0.051 0.000 0.769 6 L CB -0.460 41.615 42.059 0.026 0.000 0.908 6 L HN 0.314 nan 8.230 nan 0.000 0.438 7 Q N -1.317 118.493 119.800 0.017 0.000 2.389 7 Q HA 0.006 4.358 4.340 0.019 0.000 0.204 7 Q C 0.801 176.818 176.000 0.029 0.000 0.944 7 Q CA -0.029 55.782 55.803 0.013 0.000 0.908 7 Q CB 0.142 28.868 28.738 -0.019 0.000 1.002 7 Q HN 0.475 nan 8.270 nan 0.000 0.493 8 C N 1.779 121.107 119.300 0.047 0.000 2.676 8 C HA 0.036 4.508 4.460 0.019 0.000 0.416 8 C C 1.515 176.548 174.990 0.071 0.000 1.299 8 C CA -0.366 58.685 59.018 0.055 0.000 2.048 8 C CB 0.603 28.392 27.740 0.081 0.000 2.713 8 C HN 0.467 nan 8.230 nan 0.000 0.624 9 Q N 0.828 120.655 119.800 0.045 0.000 2.384 9 Q HA 0.108 4.460 4.340 0.019 0.000 0.207 9 Q C 0.730 176.760 176.000 0.049 0.000 0.904 9 Q CA 0.392 56.225 55.803 0.051 0.000 0.933 9 Q CB 0.300 29.046 28.738 0.014 0.000 1.077 9 Q HN 0.929 nan 8.270 nan 0.000 0.522 10 S N -1.385 114.332 115.700 0.029 0.000 2.607 10 S HA 0.331 4.812 4.470 0.019 0.000 0.273 10 S C 0.384 175.045 174.600 0.102 0.000 1.148 10 S CA -0.754 57.471 58.200 0.041 0.000 0.833 10 S CB 1.038 64.114 63.200 -0.207 0.000 1.130 10 S HN 0.001 nan 8.310 nan 0.000 0.470 11 L N 2.018 123.353 121.223 0.186 0.000 2.191 11 L HA 0.059 4.410 4.340 0.019 0.000 0.212 11 L C 2.191 179.129 176.870 0.112 0.000 1.103 11 L CA 1.666 56.617 54.840 0.184 0.000 0.769 11 L CB -0.823 41.366 42.059 0.216 0.000 0.908 11 L HN 0.720 nan 8.230 nan 0.000 0.438 12 V N -0.196 119.730 119.914 0.019 0.000 2.252 12 V HA -0.340 3.791 4.120 0.019 0.000 0.249 12 V C 2.218 178.193 176.094 -0.199 0.000 1.056 12 V CA 2.197 64.357 62.300 -0.233 0.000 1.022 12 V CB -0.743 30.826 31.823 -0.423 0.000 0.641 12 V HN 0.465 nan 8.190 nan 0.000 0.445 13 D N -0.431 119.916 120.400 -0.087 0.000 2.224 13 D HA -0.080 4.572 4.640 0.019 0.000 0.205 13 D C 2.136 178.460 176.300 0.039 0.000 0.965 13 D CA 0.920 54.906 54.000 -0.024 0.000 0.852 13 D CB -0.139 40.657 40.800 -0.006 0.000 0.947 13 D HN 0.327 nan 8.370 nan 0.000 0.494 14 V N 0.694 120.649 119.914 0.069 0.000 2.295 14 V HA -0.210 3.921 4.120 0.019 0.000 0.246 14 V C 2.656 178.774 176.094 0.040 0.000 1.049 14 V CA 1.080 63.427 62.300 0.078 0.000 1.024 14 V CB -0.461 31.413 31.823 0.085 0.000 0.648 14 V HN 0.060 nan 8.190 nan 0.000 0.447 15 V N -0.233 119.741 119.914 0.100 0.000 2.343 15 V HA -0.251 3.880 4.120 0.019 0.000 0.247 15 V C 2.585 178.780 176.094 0.169 0.000 1.051 15 V CA 2.028 64.439 62.300 0.185 0.000 1.036 15 V CB -0.805 31.188 31.823 0.283 0.000 0.654 15 V HN 0.457 nan 8.190 nan 0.000 0.451 16 R N -0.608 119.969 120.500 0.129 0.000 2.083 16 R HA -0.198 4.153 4.340 0.019 0.000 0.237 16 R C 2.243 178.613 176.300 0.117 0.000 1.137 16 R CA 1.748 57.925 56.100 0.128 0.000 0.951 16 R CB -0.556 29.794 30.300 0.082 0.000 0.851 16 R HN 0.360 nan 8.270 nan 0.000 0.434 17 L N 1.048 122.331 121.223 0.100 0.000 2.072 17 L HA -0.098 4.253 4.340 0.019 0.000 0.205 17 L C 2.182 179.119 176.870 0.111 0.000 1.079 17 L CA 1.603 56.509 54.840 0.110 0.000 0.752 17 L CB -0.276 41.824 42.059 0.069 0.000 0.906 17 L HN -0.002 nan 8.230 nan 0.000 0.436 18 R N -0.547 119.957 120.500 0.008 0.000 2.105 18 R HA -0.141 4.211 4.340 0.019 0.000 0.239 18 R C 2.137 178.371 176.300 -0.109 0.000 1.135 18 R CA 1.323 57.270 56.100 -0.255 0.000 0.967 18 R CB -0.679 29.099 30.300 -0.869 0.000 0.861 18 R HN 0.499 nan 8.270 nan 0.000 0.442 19 A N 0.898 123.746 122.820 0.046 0.000 2.070 19 A HA -0.079 4.253 4.320 0.019 0.000 0.220 19 A C 2.074 179.731 177.584 0.123 0.000 1.159 19 A CA 1.013 53.131 52.037 0.134 0.000 0.656 19 A CB -0.284 18.816 19.000 0.166 0.000 0.800 19 A HN 0.172 nan 8.150 nan 0.000 0.453 20 L N -2.323 118.988 121.223 0.146 0.000 2.168 20 L HA -0.021 4.331 4.340 0.019 0.000 0.203 20 L C 2.437 179.402 176.870 0.159 0.000 1.078 20 L CA 0.952 55.882 54.840 0.150 0.000 0.780 20 L CB -0.606 41.555 42.059 0.171 0.000 0.939 20 L HN 0.351 nan 8.230 nan 0.000 0.451 21 H N -0.098 118.986 119.070 0.024 0.000 2.403 21 H HA 0.012 4.579 4.556 0.019 0.000 0.298 21 H C 1.020 176.355 175.328 0.012 0.000 1.059 21 H CA 0.929 56.989 56.048 0.020 0.000 1.363 21 H CB 0.227 30.021 29.762 0.054 0.000 1.410 21 H HN 0.280 nan 8.280 nan 0.000 0.528 22 S N -0.860 114.917 115.700 0.128 0.000 2.486 22 S HA 0.212 4.694 4.470 0.019 0.000 0.144 22 S C -2.363 172.294 174.600 0.095 0.000 1.542 22 S CA -1.127 57.120 58.200 0.077 0.000 1.262 22 S CB 1.300 64.523 63.200 0.039 0.000 1.462 22 S HN -0.050 nan 8.310 nan 0.000 0.381 23 P HA -0.075 nan 4.420 nan 0.000 0.216 23 P C 0.654 178.026 177.300 0.120 0.000 1.150 23 P CA 1.308 64.476 63.100 0.113 0.000 0.837 23 P CB -0.051 31.696 31.700 0.079 0.000 0.786 24 N N -0.781 117.977 118.700 0.097 0.000 2.336 24 N HA -0.001 4.750 4.740 0.019 0.000 0.189 24 N C 0.647 176.219 175.510 0.102 0.000 1.113 24 N CA 0.152 53.253 53.050 0.086 0.000 0.858 24 N CB -0.184 38.340 38.487 0.062 0.000 0.970 24 N HN 0.260 nan 8.380 nan 0.000 0.471 25 K N 1.953 122.440 120.400 0.146 0.000 2.416 25 K HA 0.016 4.348 4.320 0.019 0.000 0.283 25 K C -0.202 176.500 176.600 0.170 0.000 1.037 25 K CA -0.062 56.329 56.287 0.172 0.000 0.995 25 K CB 0.515 33.143 32.500 0.213 0.000 0.938 25 K HN -0.048 nan 8.250 nan 0.000 0.475 26 K N 2.341 122.799 120.400 0.097 0.000 2.451 26 K HA -0.061 4.270 4.320 0.019 0.000 0.280 26 K C 0.610 177.197 176.600 -0.020 0.000 1.020 26 K CA -0.152 56.153 56.287 0.030 0.000 1.008 26 K CB 1.164 33.682 32.500 0.032 0.000 0.917 26 K HN 0.565 nan 8.250 nan 0.000 0.478 27 S N 1.986 117.584 115.700 -0.170 0.000 2.877 27 S HA 0.111 4.592 4.470 0.019 0.000 0.230 27 S C 0.048 174.522 174.600 -0.210 0.000 0.999 27 S CA -0.067 57.941 58.200 -0.320 0.000 0.866 27 S CB 0.515 63.255 63.200 -0.767 0.000 0.819 27 S HN 0.700 nan 8.310 nan 0.000 0.607 28 C N 2.238 121.417 119.300 -0.203 0.000 2.408 28 C HA 0.814 5.285 4.460 0.019 0.000 0.321 28 C C -0.459 174.459 174.990 -0.121 0.000 1.245 28 C CA -0.615 58.304 59.018 -0.165 0.000 1.523 28 C CB 0.977 28.605 27.740 -0.187 0.000 2.178 28 C HN 0.529 nan 8.230 nan 0.000 0.488 29 T N 3.162 117.644 114.554 -0.120 0.000 2.841 29 T HA 0.528 4.889 4.350 0.019 0.000 0.285 29 T C -1.044 173.605 174.700 -0.084 0.000 0.991 29 T CA -0.140 61.897 62.100 -0.105 0.000 0.966 29 T CB 0.867 69.635 68.868 -0.165 0.000 0.962 29 T HN 0.457 nan 8.240 nan 0.000 0.438 30 F N 3.566 123.412 119.950 -0.174 0.000 2.495 30 F HA 0.710 5.249 4.527 0.019 0.000 0.327 30 F C -1.297 174.439 175.800 -0.107 0.000 1.103 30 F CA -1.212 56.694 58.000 -0.158 0.000 0.949 30 F CB 0.963 39.881 39.000 -0.137 0.000 1.142 30 F HN 0.362 nan 8.300 nan 0.000 0.457 31 L N 5.074 125.892 121.223 -0.674 0.000 2.341 31 L HA 0.464 4.815 4.340 0.019 0.000 0.278 31 L C -0.999 175.681 176.870 -0.317 0.000 1.005 31 L CA -0.878 53.748 54.840 -0.356 0.000 0.818 31 L CB 1.771 43.610 42.059 -0.365 0.000 1.259 31 L HN 0.538 nan 8.230 nan 0.000 0.418 32 N N 3.978 122.659 118.700 -0.030 0.000 2.504 32 N HA 0.322 5.074 4.740 0.019 0.000 0.280 32 N C -0.253 175.319 175.510 0.104 0.000 1.052 32 N CA -0.283 52.813 53.050 0.076 0.000 0.887 32 N CB 0.967 39.556 38.487 0.170 0.000 1.323 32 N HN 0.485 nan 8.380 nan 0.000 0.509 33 K N 1.330 121.808 120.400 0.130 0.000 2.075 33 K HA -0.212 4.120 4.320 0.019 0.000 0.144 33 K C -0.009 176.675 176.600 0.140 0.000 1.038 33 K CA 1.317 57.682 56.287 0.131 0.000 0.321 33 K CB -0.983 31.582 32.500 0.108 0.000 0.709 33 K HN 0.654 nan 8.250 nan 0.000 0.762 34 E N 1.556 121.823 120.200 0.110 0.000 2.476 34 E HA 0.231 4.592 4.350 0.019 0.000 0.196 34 E C 0.271 176.926 176.600 0.091 0.000 1.029 34 E CA 0.076 56.542 56.400 0.110 0.000 0.896 34 E CB 0.065 29.815 29.700 0.084 0.000 1.012 34 E HN 0.255 nan 8.360 nan 0.000 0.475 35 L N 0.914 122.187 121.223 0.082 0.000 2.357 35 L HA 0.322 4.673 4.340 0.019 0.000 0.273 35 L C 0.530 177.436 176.870 0.061 0.000 1.080 35 L CA -0.124 54.759 54.840 0.071 0.000 0.803 35 L CB 1.073 43.176 42.059 0.073 0.000 1.174 35 L HN -0.198 nan 8.230 nan 0.000 0.443 36 E N 2.195 122.430 120.200 0.059 0.000 2.234 36 E HA 0.348 4.709 4.350 0.019 0.000 0.266 36 E C -1.420 175.208 176.600 0.046 0.000 0.877 36 E CA -0.502 55.926 56.400 0.048 0.000 0.758 36 E CB 2.563 32.306 29.700 0.072 0.000 1.170 36 E HN 0.504 nan 8.360 nan 0.000 0.415 37 E N 2.139 122.365 120.200 0.043 0.000 2.256 37 E HA 0.413 4.774 4.350 0.019 0.000 0.268 37 E C -1.269 175.335 176.600 0.007 0.000 0.877 37 E CA -0.337 56.081 56.400 0.030 0.000 0.757 37 E CB 2.046 31.766 29.700 0.032 0.000 1.183 37 E HN 0.344 nan 8.360 nan 0.000 0.418 41 Y N 0.668 120.969 120.300 0.002 0.000 2.181 41 Y HA -0.047 4.514 4.550 0.019 0.000 0.288 41 Y C 2.811 178.718 175.900 0.012 0.000 1.146 41 Y CA 2.169 60.270 58.100 0.003 0.000 1.164 41 Y CB -0.082 38.381 38.460 0.005 0.000 0.982 41 Y HN 0.920 nan 8.280 nan 0.000 0.515 42 E N 0.246 120.544 120.200 0.164 0.000 2.097 42 E HA -0.313 4.049 4.350 0.019 0.000 0.196 42 E C 1.967 178.593 176.600 0.044 0.000 1.000 42 E CA 1.809 58.266 56.400 0.095 0.000 0.804 42 E CB -0.108 29.635 29.700 0.073 0.000 0.740 42 E HN 0.589 nan 8.360 nan 0.000 0.454 43 Q N -0.014 119.807 119.800 0.036 0.000 2.046 43 Q HA -0.156 4.195 4.340 0.019 0.000 0.200 43 Q C 2.391 178.431 176.000 0.068 0.000 0.975 43 Q CA 1.222 57.051 55.803 0.044 0.000 0.836 43 Q CB -0.176 28.608 28.738 0.077 0.000 0.896 43 Q HN 0.283 nan 8.270 nan 0.000 0.428 44 L N 1.535 122.758 121.223 0.001 0.000 2.012 44 L HA -0.243 4.109 4.340 0.019 0.000 0.210 44 L C 1.830 178.644 176.870 -0.094 0.000 1.073 44 L CA 2.353 57.158 54.840 -0.060 0.000 0.748 44 L CB -0.669 41.304 42.059 -0.143 0.000 0.891 44 L HN 0.188 nan 8.230 nan 0.000 0.431 45 D N -1.670 118.705 120.400 -0.041 0.000 2.104 45 D HA -0.224 4.427 4.640 0.019 0.000 0.194 45 D C 2.046 178.234 176.300 -0.187 0.000 0.994 45 D CA 1.197 55.154 54.000 -0.073 0.000 0.830 45 D CB 0.028 40.879 40.800 0.084 0.000 0.959 45 D HN 0.369 nan 8.370 nan 0.000 0.452 46 Q N -0.417 119.306 119.800 -0.128 0.000 2.050 46 Q HA -0.150 4.202 4.340 0.019 0.000 0.202 46 Q C 2.290 178.126 176.000 -0.273 0.000 0.980 46 Q CA 1.162 56.854 55.803 -0.184 0.000 0.840 46 Q CB -0.675 27.953 28.738 -0.184 0.000 0.898 46 Q HN 0.633 nan 8.270 nan 0.000 0.424 47 H N 0.261 119.216 119.070 -0.192 0.000 2.319 47 H HA -0.055 4.512 4.556 0.019 0.000 0.299 47 H C 1.940 177.081 175.328 -0.311 0.000 1.092 47 H CA 1.503 57.425 56.048 -0.210 0.000 1.302 47 H CB -0.080 29.567 29.762 -0.191 0.000 1.373 47 H HN 0.284 nan 8.280 nan 0.000 0.497 48 A N 1.463 124.068 122.820 -0.359 0.000 1.908 48 A HA -0.218 4.114 4.320 0.019 0.000 0.218 48 A C 2.406 179.517 177.584 -0.787 0.000 1.181 48 A CA 1.921 53.535 52.037 -0.705 0.000 0.627 48 A CB -0.357 17.876 19.000 -1.277 0.000 0.818 48 A HN 0.357 nan 8.150 nan 0.000 0.445 49 K N -0.349 119.614 120.400 -0.728 0.000 2.057 49 K HA -0.034 4.298 4.320 0.019 0.000 0.207 49 K C 2.326 178.797 176.600 -0.214 0.000 1.049 49 K CA 1.151 57.120 56.287 -0.529 0.000 0.931 49 K CB -0.357 31.986 32.500 -0.262 0.000 0.714 49 K HN 0.441 nan 8.250 nan 0.000 0.440 50 A N 1.314 124.035 122.820 -0.165 0.000 1.908 50 A HA -0.166 4.165 4.320 0.019 0.000 0.218 50 A C 2.146 179.702 177.584 -0.046 0.000 1.181 50 A CA 1.433 53.427 52.037 -0.072 0.000 0.627 50 A CB -0.609 18.338 19.000 -0.088 0.000 0.818 50 A HN 0.189 nan 8.150 nan 0.000 0.445 51 I N -0.435 120.081 120.570 -0.090 0.000 2.252 51 I HA -0.218 3.963 4.170 0.019 0.000 0.245 51 I C 2.945 179.046 176.117 -0.027 0.000 1.102 51 I CA 0.930 62.198 61.300 -0.054 0.000 1.385 51 I CB -0.294 37.656 38.000 -0.084 0.000 1.064 51 I HN 0.340 nan 8.210 nan 0.000 0.414 52 A N 0.763 123.540 122.820 -0.072 0.000 1.933 52 A HA -0.174 4.158 4.320 0.019 0.000 0.218 52 A C 2.524 180.223 177.584 0.192 0.000 1.175 52 A CA 1.882 53.954 52.037 0.057 0.000 0.628 52 A CB -0.810 18.187 19.000 -0.006 0.000 0.814 52 A HN 0.429 nan 8.150 nan 0.000 0.444 53 A N -1.031 121.901 122.820 0.186 0.000 1.930 53 A HA -0.055 4.277 4.320 0.019 0.000 0.217 53 A C 2.291 179.944 177.584 0.115 0.000 1.175 53 A CA 2.204 54.362 52.037 0.201 0.000 0.627 53 A CB -1.177 17.930 19.000 0.178 0.000 0.815 53 A HN 0.434 nan 8.150 nan 0.000 0.443 54 T N 0.622 115.222 114.554 0.078 0.000 2.708 54 T HA -0.095 4.267 4.350 0.019 0.000 0.266 54 T C 1.826 176.562 174.700 0.061 0.000 1.037 54 T CA 1.447 63.582 62.100 0.058 0.000 1.146 54 T CB -0.413 68.481 68.868 0.042 0.000 0.865 54 T HN 0.365 nan 8.240 nan 0.000 0.435 55 L N 0.723 121.986 121.223 0.067 0.000 2.012 55 L HA -0.201 4.151 4.340 0.019 0.000 0.210 55 L C 2.946 179.859 176.870 0.072 0.000 1.073 55 L CA 1.555 56.434 54.840 0.065 0.000 0.748 55 L CB -0.614 41.485 42.059 0.067 0.000 0.891 55 L HN 0.334 nan 8.230 nan 0.000 0.431 56 Q N -0.484 119.374 119.800 0.095 0.000 2.084 56 Q HA -0.189 4.162 4.340 0.019 0.000 0.202 56 Q C 2.393 178.429 176.000 0.059 0.000 0.978 56 Q CA 1.585 57.438 55.803 0.084 0.000 0.844 56 Q CB -0.278 28.525 28.738 0.107 0.000 0.898 56 Q HN 0.568 nan 8.270 nan 0.000 0.426 57 A N 0.990 123.846 122.820 0.060 0.000 2.015 57 A HA -0.151 4.180 4.320 0.019 0.000 0.219 57 A C 1.598 179.204 177.584 0.038 0.000 1.163 57 A CA 1.098 53.162 52.037 0.045 0.000 0.646 57 A CB -0.055 18.971 19.000 0.044 0.000 0.806 57 A HN 0.164 nan 8.150 nan 0.000 0.448 58 E N -1.267 118.957 120.200 0.041 0.000 2.465 58 E HA 0.222 4.583 4.350 0.019 0.000 0.191 58 E C 1.119 177.739 176.600 0.034 0.000 1.053 58 E CA 0.613 57.034 56.400 0.035 0.000 0.869 58 E CB 0.028 29.750 29.700 0.037 0.000 0.977 58 E HN 0.760 nan 8.360 nan 0.000 0.483 59 G N 1.087 109.908 108.800 0.035 0.000 2.176 59 G HA2 -0.276 3.695 3.960 0.019 0.000 0.232 59 G HA3 -0.276 3.695 3.960 0.019 0.000 0.232 59 G C 0.536 175.457 174.900 0.035 0.000 0.986 59 G CA 0.041 45.160 45.100 0.031 0.000 0.643 59 G HN 0.477 nan 8.290 nan 0.000 0.522 60 A N 0.316 123.160 122.820 0.040 0.000 2.477 60 A HA 0.612 4.944 4.320 0.019 0.000 0.246 60 A C 0.514 178.126 177.584 0.046 0.000 1.078 60 A CA 0.471 52.533 52.037 0.042 0.000 0.770 60 A CB 0.495 19.521 19.000 0.044 0.000 1.011 60 A HN 0.231 nan 8.150 nan 0.000 0.494 61 K N 1.713 122.138 120.400 0.042 0.000 2.281 61 K HA 0.526 4.857 4.320 0.019 0.000 0.242 61 K C -2.994 173.634 176.600 0.048 0.000 0.971 61 K CA -2.386 53.926 56.287 0.043 0.000 0.834 61 K CB 0.875 33.397 32.500 0.036 0.000 1.181 61 K HN 0.284 nan 8.250 nan 0.000 0.435 62 P HA 0.012 nan 4.420 nan 0.000 0.262 62 P C 0.666 178.001 177.300 0.057 0.000 1.182 62 P CA 1.091 64.225 63.100 0.056 0.000 0.761 62 P CB 0.285 32.014 31.700 0.048 0.000 0.795 63 G N 2.196 111.032 108.800 0.059 0.000 2.234 63 G HA2 -0.194 3.777 3.960 0.019 0.000 0.235 63 G HA3 -0.194 3.777 3.960 0.019 0.000 0.235 63 G C 0.035 174.963 174.900 0.046 0.000 0.997 63 G CA -0.310 44.831 45.100 0.069 0.000 0.623 63 G HN 0.495 nan 8.290 nan 0.000 0.514 64 D N 1.025 121.444 120.400 0.032 0.000 2.399 64 D HA 0.515 5.166 4.640 0.019 0.000 0.241 64 D C 0.976 177.247 176.300 -0.048 0.000 1.133 64 D CA 0.142 54.148 54.000 0.011 0.000 0.890 64 D CB 0.542 41.356 40.800 0.023 0.000 1.201 64 D HN 0.228 nan 8.370 nan 0.000 0.432 65 R N 0.385 120.831 120.500 -0.090 0.000 2.349 65 R HA 0.507 4.858 4.340 0.019 0.000 0.299 65 R C -0.743 175.522 176.300 -0.058 0.000 1.027 65 R CA -0.561 55.457 56.100 -0.136 0.000 0.958 65 R CB 1.111 31.270 30.300 -0.235 0.000 1.047 65 R HN 0.097 nan 8.270 nan 0.000 0.468 66 V N 4.604 124.491 119.914 -0.044 0.000 2.407 66 V HA 0.287 4.418 4.120 0.019 0.000 0.291 66 V C -0.632 175.470 176.094 0.015 0.000 1.018 66 V CA -0.980 61.317 62.300 -0.004 0.000 0.842 66 V CB 1.579 33.403 31.823 0.002 0.000 0.996 66 V HN 0.508 nan 8.190 nan 0.000 0.426 67 L N 6.465 127.707 121.223 0.032 0.000 2.380 67 L HA 0.434 4.786 4.340 0.019 0.000 0.273 67 L C -0.428 176.483 176.870 0.069 0.000 1.138 67 L CA 0.500 55.370 54.840 0.049 0.000 0.832 67 L CB 0.612 42.705 42.059 0.055 0.000 1.124 67 L HN 0.531 nan 8.230 nan 0.000 0.454 68 L N 6.976 128.265 121.223 0.110 0.000 2.324 68 L HA 0.405 4.756 4.340 0.019 0.000 0.274 68 L C -0.653 176.306 176.870 0.148 0.000 1.012 68 L CA -0.328 54.648 54.840 0.227 0.000 0.859 68 L CB 1.303 43.562 42.059 0.334 0.000 1.224 68 L HN 0.516 nan 8.230 nan 0.000 0.429 69 L N 4.468 125.583 121.223 -0.180 0.000 2.287 69 L HA 0.562 4.913 4.340 0.019 0.000 0.280 69 L C -1.473 175.084 176.870 -0.521 0.000 1.055 69 L CA -0.079 54.561 54.840 -0.334 0.000 0.863 69 L CB 0.260 41.990 42.059 -0.548 0.000 1.245 69 L HN 0.378 nan 8.230 nan 0.000 0.432 70 F N 2.715 122.701 119.950 0.061 0.000 2.608 70 F HA 0.582 5.120 4.527 0.019 0.000 0.309 70 F C 0.440 176.342 175.800 0.170 0.000 1.103 70 F CA -0.543 57.514 58.000 0.095 0.000 0.954 70 F CB 1.684 40.682 39.000 -0.004 0.000 1.267 70 F HN 0.417 nan 8.300 nan 0.000 0.444 71 A N 2.712 125.737 122.820 0.342 0.000 2.346 71 A HA 0.632 4.963 4.320 0.019 0.000 0.252 71 A C -2.498 175.179 177.584 0.155 0.000 1.089 71 A CA -1.317 50.886 52.037 0.278 0.000 0.797 71 A CB -0.431 18.694 19.000 0.207 0.000 1.047 71 A HN 0.450 nan 8.150 nan 0.000 0.494 72 P HA 0.407 nan 4.420 nan 0.000 0.266 72 P C 0.393 177.377 177.300 -0.526 0.000 1.193 72 P CA 1.255 64.309 63.100 -0.077 0.000 0.770 72 P CB 0.570 32.390 31.700 0.200 0.000 0.836 73 G N 0.292 108.539 108.800 -0.922 0.000 2.359 73 G HA2 0.021 3.993 3.960 0.019 0.000 0.293 73 G HA3 0.021 3.993 3.960 0.019 0.000 0.293 73 G C 0.073 174.494 174.900 -0.798 0.000 1.300 73 G CA -0.805 43.417 45.100 -1.463 0.000 0.888 73 G HN 0.374 nan 8.290 nan 0.000 0.541 74 L N 0.244 121.095 121.223 -0.620 0.000 2.156 74 L HA 0.048 4.399 4.340 0.019 0.000 0.208 74 L C -0.360 176.238 176.870 -0.453 0.000 1.095 74 L CA 1.222 55.812 54.840 -0.418 0.000 0.770 74 L CB -0.951 40.928 42.059 -0.300 0.000 0.914 74 L HN 0.335 nan 8.230 nan 0.000 0.439 75 P HA -0.194 nan 4.420 nan 0.000 0.217 75 P C 1.795 178.543 177.300 -0.919 0.000 1.150 75 P CA 1.040 63.810 63.100 -0.549 0.000 0.832 75 P CB 0.051 31.542 31.700 -0.348 0.000 0.787 76 L N -0.568 120.090 121.223 -0.942 0.000 2.042 76 L HA -0.164 4.188 4.340 0.019 0.000 0.210 76 L C 2.119 178.651 176.870 -0.563 0.000 1.076 76 L CA 1.884 56.167 54.840 -0.927 0.000 0.749 76 L CB -1.244 40.506 42.059 -0.514 0.000 0.893 76 L HN -0.113 nan 8.230 nan 0.000 0.432 77 I N -0.961 119.333 120.570 -0.461 0.000 2.252 77 I HA -0.289 3.893 4.170 0.019 0.000 0.245 77 I C 2.522 178.484 176.117 -0.259 0.000 1.102 77 I CA 1.193 62.294 61.300 -0.331 0.000 1.385 77 I CB -0.351 37.457 38.000 -0.320 0.000 1.064 77 I HN 0.377 nan 8.210 nan 0.000 0.414 78 Q N 0.751 120.353 119.800 -0.330 0.000 2.084 78 Q HA -0.195 4.157 4.340 0.019 0.000 0.202 78 Q C 2.469 178.323 176.000 -0.244 0.000 0.978 78 Q CA 1.896 57.529 55.803 -0.283 0.000 0.844 78 Q CB -0.343 28.194 28.738 -0.336 0.000 0.898 78 Q HN 0.583 nan 8.270 nan 0.000 0.426 79 A N 0.328 122.962 122.820 -0.309 0.000 1.898 79 A HA -0.175 4.157 4.320 0.019 0.000 0.216 79 A C 1.874 179.393 177.584 -0.108 0.000 1.181 79 A CA 0.988 52.900 52.037 -0.209 0.000 0.620 79 A CB -0.754 18.073 19.000 -0.287 0.000 0.819 79 A HN 0.436 nan 8.150 nan 0.000 0.442 80 F N 0.539 120.340 119.950 -0.248 0.000 2.095 80 F HA -0.157 4.381 4.527 0.019 0.000 0.298 80 F C 1.970 177.688 175.800 -0.137 0.000 1.104 80 F CA 1.861 59.747 58.000 -0.190 0.000 1.232 80 F CB -0.174 38.670 39.000 -0.260 0.000 0.987 80 F HN 0.135 nan 8.300 nan 0.000 0.475 81 L N -0.390 120.862 121.223 0.048 0.000 2.093 81 L HA -0.125 4.226 4.340 0.019 0.000 0.208 81 L C 2.771 179.574 176.870 -0.111 0.000 1.085 81 L CA 1.185 56.030 54.840 0.008 0.000 0.755 81 L CB -1.512 40.523 42.059 -0.041 0.000 0.904 81 L HN 0.343 nan 8.230 nan 0.000 0.435 82 G N -0.715 107.958 108.800 -0.212 0.000 2.442 82 G HA2 -0.258 3.713 3.960 0.019 0.000 0.219 82 G HA3 -0.258 3.713 3.960 0.019 0.000 0.219 82 G C 1.627 176.474 174.900 -0.088 0.000 1.141 82 G CA 0.979 45.943 45.100 -0.227 0.000 0.763 82 G HN 0.395 nan 8.290 nan 0.000 0.554 83 C N 0.304 119.542 119.300 -0.104 0.000 2.432 83 C HA 0.047 4.518 4.460 0.019 0.000 0.277 83 C C 2.906 177.879 174.990 -0.028 0.000 1.249 83 C CA 0.586 59.552 59.018 -0.087 0.000 1.725 83 C CB -1.066 26.560 27.740 -0.190 0.000 2.028 83 C HN 0.430 nan 8.230 nan 0.000 0.477 84 L N -0.765 120.427 121.223 -0.052 0.000 2.046 84 L HA -0.180 4.171 4.340 0.019 0.000 0.208 84 L C 2.499 179.496 176.870 0.212 0.000 1.077 84 L CA 1.787 56.683 54.840 0.095 0.000 0.747 84 L CB -0.933 41.203 42.059 0.129 0.000 0.896 84 L HN 0.324 nan 8.230 nan 0.000 0.432 85 Y N 0.296 120.579 120.300 -0.027 0.000 2.333 85 Y HA -0.167 4.395 4.550 0.019 0.000 0.290 85 Y C 2.500 178.572 175.900 0.286 0.000 1.144 85 Y CA 0.920 59.017 58.100 -0.004 0.000 1.228 85 Y CB -0.555 37.633 38.460 -0.453 0.000 0.985 85 Y HN 0.131 nan 8.280 nan 0.000 0.542 86 A N -0.938 122.081 122.820 0.333 0.000 2.251 86 A HA 0.390 4.721 4.320 0.019 0.000 0.209 86 A C 2.069 179.773 177.584 0.201 0.000 1.187 86 A CA 0.745 52.967 52.037 0.307 0.000 0.823 86 A CB -0.972 18.145 19.000 0.195 0.000 0.846 86 A HN 0.547 nan 8.150 nan 0.000 0.486 87 G N -1.507 107.401 108.800 0.180 0.000 2.153 87 G HA2 -0.299 3.672 3.960 0.019 0.000 0.252 87 G HA3 -0.299 3.672 3.960 0.019 0.000 0.252 87 G C 0.293 175.255 174.900 0.103 0.000 0.994 87 G CA 0.337 45.520 45.100 0.137 0.000 0.698 87 G HN 0.611 nan 8.290 nan 0.000 0.521 88 C N 0.191 119.535 119.300 0.074 0.000 2.443 88 C HA 0.634 5.105 4.460 0.019 0.000 0.369 88 C C 1.231 176.206 174.990 -0.026 0.000 1.241 88 C CA -0.777 58.253 59.018 0.021 0.000 2.413 88 C CB 0.644 28.390 27.740 0.011 0.000 2.451 88 C HN 0.420 nan 8.230 nan 0.000 0.595 89 I N 2.938 123.468 120.570 -0.068 0.000 2.322 89 I HA 0.282 4.463 4.170 0.019 0.000 0.292 89 I C 0.824 176.870 176.117 -0.119 0.000 1.060 89 I CA 0.221 61.451 61.300 -0.116 0.000 1.309 89 I CB 0.247 38.122 38.000 -0.208 0.000 1.415 89 I HN 0.776 nan 8.210 nan 0.000 0.492 90 A N 6.795 129.531 122.820 -0.139 0.000 2.440 90 A HA 0.479 4.810 4.320 0.019 0.000 0.251 90 A C -0.073 177.537 177.584 0.044 0.000 1.089 90 A CA -0.180 51.777 52.037 -0.133 0.000 0.779 90 A CB 0.414 19.116 19.000 -0.497 0.000 1.022 90 A HN 0.524 nan 8.150 nan 0.000 0.492 91 V N 5.492 125.454 119.914 0.080 0.000 2.380 91 V HA 0.257 4.388 4.120 0.019 0.000 0.268 91 V C -2.592 173.610 176.094 0.181 0.000 1.008 91 V CA -1.293 61.102 62.300 0.158 0.000 0.823 91 V CB 1.143 33.029 31.823 0.104 0.000 1.053 91 V HN 0.743 nan 8.190 nan 0.000 0.446 92 P HA 0.463 nan 4.420 nan 0.000 0.276 92 P C -0.478 176.942 177.300 0.200 0.000 1.230 92 P CA 0.023 63.260 63.100 0.229 0.000 0.776 92 P CB 0.818 32.634 31.700 0.194 0.000 0.888 93 I N -0.756 119.898 120.570 0.141 0.000 2.769 93 I HA 0.482 4.663 4.170 0.019 0.000 0.298 93 I C -0.881 175.060 176.117 -0.293 0.000 1.128 93 I CA -1.517 59.766 61.300 -0.028 0.000 1.031 93 I CB 1.610 39.576 38.000 -0.056 0.000 1.235 93 I HN 0.122 nan 8.210 nan 0.000 0.423 94 Y N 3.442 123.420 120.300 -0.536 0.000 2.610 94 Y HA 0.209 4.770 4.550 0.019 0.000 0.332 94 Y C -2.015 173.641 175.900 -0.407 0.000 1.201 94 Y CA -0.912 56.795 58.100 -0.655 0.000 1.465 94 Y CB -0.166 38.029 38.460 -0.441 0.000 1.283 94 Y HN 0.352 nan 8.280 nan 0.000 0.563 95 P HA -0.036 nan 4.420 nan 0.000 0.264 95 P C -2.349 174.719 177.300 -0.387 0.000 1.193 95 P CA -0.917 61.945 63.100 -0.397 0.000 0.763 95 P CB 0.176 31.755 31.700 -0.201 0.000 0.810 96 P HA 0.100 nan 4.420 nan 0.000 0.225 96 P C 0.275 177.496 177.300 -0.131 0.000 1.813 96 P CA 0.127 63.012 63.100 -0.359 0.000 1.013 96 P CB -0.214 31.285 31.700 -0.335 0.000 1.961 97 A N 1.223 124.030 122.820 -0.021 0.000 2.066 97 A HA -0.047 4.284 4.320 0.019 0.000 0.218 97 A C 1.135 178.766 177.584 0.078 0.000 1.157 97 A CA 1.183 53.298 52.037 0.129 0.000 0.670 97 A CB -0.146 18.907 19.000 0.089 0.000 0.804 97 A HN 0.319 nan 8.150 nan 0.000 0.453 98 Q N -2.303 117.503 119.800 0.010 0.000 2.683 98 Q HA 0.320 4.672 4.340 0.019 0.000 0.302 98 Q C -0.004 175.984 176.000 -0.022 0.000 1.042 98 Q CA -0.553 55.257 55.803 0.012 0.000 0.773 98 Q CB 0.721 29.458 28.738 -0.001 0.000 1.508 98 Q HN 0.236 nan 8.270 nan 0.000 0.459 99 E N 0.938 121.137 120.200 -0.003 0.000 2.049 99 E HA -0.233 4.128 4.350 0.019 0.000 0.198 99 E C 1.504 178.026 176.600 -0.129 0.000 1.007 99 E CA 1.888 58.246 56.400 -0.071 0.000 0.809 99 E CB 0.121 29.739 29.700 -0.136 0.000 0.749 99 E HN 0.302 nan 8.360 nan 0.000 0.450 100 K N 0.436 120.749 120.400 -0.144 0.000 2.057 100 K HA -0.017 4.315 4.320 0.019 0.000 0.206 100 K C 1.856 178.366 176.600 -0.150 0.000 1.050 100 K CA 0.949 57.149 56.287 -0.145 0.000 0.935 100 K CB -0.329 32.099 32.500 -0.120 0.000 0.715 100 K HN 0.094 nan 8.250 nan 0.000 0.439 101 L N 0.272 121.389 121.223 -0.177 0.000 2.191 101 L HA -0.152 4.199 4.340 0.019 0.000 0.212 101 L C 2.151 178.946 176.870 -0.126 0.000 1.103 101 L CA 0.582 55.320 54.840 -0.171 0.000 0.769 101 L CB -0.402 41.545 42.059 -0.186 0.000 0.908 101 L HN 0.206 nan 8.230 nan 0.000 0.438 102 L N -0.170 120.992 121.223 -0.102 0.000 2.131 102 L HA -0.134 4.217 4.340 0.019 0.000 0.206 102 L C 1.966 178.784 176.870 -0.087 0.000 1.087 102 L CA 1.792 56.589 54.840 -0.072 0.000 0.767 102 L CB -0.454 41.583 42.059 -0.038 0.000 0.917 102 L HN 0.205 nan 8.230 nan 0.000 0.441 103 D N -0.385 119.952 120.400 -0.105 0.000 2.104 103 D HA -0.311 4.340 4.640 0.019 0.000 0.194 103 D C 2.249 178.484 176.300 -0.108 0.000 0.994 103 D CA 1.832 55.765 54.000 -0.112 0.000 0.830 103 D CB -0.059 40.668 40.800 -0.122 0.000 0.959 103 D HN 0.364 nan 8.370 nan 0.000 0.452 104 K N -0.130 120.208 120.400 -0.104 0.000 2.026 104 K HA -0.126 4.206 4.320 0.019 0.000 0.208 104 K C 2.048 178.577 176.600 -0.118 0.000 1.048 104 K CA 1.401 57.626 56.287 -0.103 0.000 0.929 104 K CB -0.325 32.120 32.500 -0.091 0.000 0.713 104 K HN 0.154 nan 8.250 nan 0.000 0.439 105 A N 0.854 123.618 122.820 -0.095 0.000 1.883 105 A HA -0.259 4.072 4.320 0.019 0.000 0.217 105 A C 2.156 179.684 177.584 -0.092 0.000 1.186 105 A CA 1.957 53.955 52.037 -0.065 0.000 0.624 105 A CB -0.836 18.187 19.000 0.039 0.000 0.822 105 A HN 0.555 nan 8.150 nan 0.000 0.444 106 Q N -0.006 119.723 119.800 -0.118 0.000 2.124 106 Q HA -0.142 4.209 4.340 0.019 0.000 0.202 106 Q C 2.082 178.014 176.000 -0.115 0.000 0.977 106 Q CA 2.040 57.755 55.803 -0.146 0.000 0.850 106 Q CB -0.307 28.343 28.738 -0.147 0.000 0.901 106 Q HN 0.671 nan 8.270 nan 0.000 0.429 107 R N -0.465 119.969 120.500 -0.109 0.000 2.115 107 R HA 0.005 4.356 4.340 0.019 0.000 0.230 107 R C 2.293 178.541 176.300 -0.088 0.000 1.111 107 R CA 1.428 57.477 56.100 -0.086 0.000 0.976 107 R CB -0.268 29.976 30.300 -0.094 0.000 0.870 107 R HN 0.345 nan 8.270 nan 0.000 0.445 108 I N 0.033 120.498 120.570 -0.175 0.000 2.286 108 I HA -0.226 3.955 4.170 0.019 0.000 0.245 108 I C 2.094 178.137 176.117 -0.123 0.000 1.104 108 I CA 0.953 62.078 61.300 -0.291 0.000 1.397 108 I CB -0.106 37.572 38.000 -0.536 0.000 1.072 108 I HN -0.026 nan 8.210 nan 0.000 0.417 109 V N 0.602 120.461 119.914 -0.091 0.000 2.343 109 V HA -0.298 3.833 4.120 0.019 0.000 0.247 109 V C 2.487 178.573 176.094 -0.012 0.000 1.051 109 V CA 2.492 64.763 62.300 -0.049 0.000 1.036 109 V CB -0.958 30.811 31.823 -0.089 0.000 0.654 109 V HN 0.470 nan 8.190 nan 0.000 0.451 110 T N 0.062 114.608 114.554 -0.014 0.000 2.788 110 T HA -0.195 4.167 4.350 0.019 0.000 0.268 110 T C 1.841 176.594 174.700 0.090 0.000 1.044 110 T CA 1.861 63.975 62.100 0.023 0.000 1.139 110 T CB -0.401 68.473 68.868 0.010 0.000 0.867 110 T HN 0.524 nan 8.240 nan 0.000 0.454 111 N N 1.242 120.016 118.700 0.124 0.000 2.080 111 N HA -0.097 4.654 4.740 0.019 0.000 0.189 111 N C 1.953 177.670 175.510 0.343 0.000 1.036 111 N CA 1.869 55.065 53.050 0.243 0.000 0.846 111 N CB -0.211 38.457 38.487 0.302 0.000 1.015 111 N HN 0.393 nan 8.380 nan 0.000 0.423 112 S N -0.702 115.128 115.700 0.217 0.000 2.501 112 S HA 0.116 4.597 4.470 0.019 0.000 0.220 112 S C 0.297 174.930 174.600 0.056 0.000 0.997 112 S CA -0.089 58.148 58.200 0.061 0.000 0.919 112 S CB -0.310 62.865 63.200 -0.043 0.000 0.778 112 S HN 0.328 nan 8.310 nan 0.000 0.523 113 K N 1.846 122.299 120.400 0.088 0.000 3.451 113 K HA -0.108 4.223 4.320 0.019 0.000 0.273 113 K C -2.603 174.017 176.600 0.034 0.000 0.944 113 K CA 0.506 56.836 56.287 0.072 0.000 0.734 113 K CB -1.563 31.011 32.500 0.123 0.000 1.437 113 K HN 0.504 nan 8.250 nan 0.000 0.454 114 P HA -0.015 nan 4.420 nan 0.000 0.274 114 P C 0.964 178.274 177.300 0.017 0.000 1.231 114 P CA -0.177 62.922 63.100 -0.003 0.000 0.790 114 P CB 1.175 32.877 31.700 0.004 0.000 0.951 115 V N -0.720 119.204 119.914 0.017 0.000 2.992 115 V HA 0.213 4.344 4.120 0.019 0.000 0.250 115 V C 0.877 176.988 176.094 0.030 0.000 1.090 115 V CA 0.984 63.299 62.300 0.025 0.000 1.101 115 V CB -0.325 31.514 31.823 0.027 0.000 0.743 115 V HN 0.277 nan 8.190 nan 0.000 0.468 116 I N 0.120 120.709 120.570 0.032 0.000 2.802 116 I HA 0.552 4.733 4.170 0.019 0.000 0.298 116 I C -1.120 175.025 176.117 0.046 0.000 1.176 116 I CA -0.624 60.700 61.300 0.040 0.000 1.025 116 I CB 2.269 40.292 38.000 0.038 0.000 1.243 116 I HN -0.014 nan 8.210 nan 0.000 0.424 117 V N 6.269 126.214 119.914 0.053 0.000 2.495 117 V HA 0.605 4.736 4.120 0.019 0.000 0.298 117 V C -0.529 175.572 176.094 0.010 0.000 1.031 117 V CA -0.348 61.976 62.300 0.040 0.000 0.871 117 V CB 1.992 33.857 31.823 0.070 0.000 0.988 117 V HN 0.579 nan 8.190 nan 0.000 0.432 121 A N 1.875 124.667 122.820 -0.048 0.000 1.917 121 A HA -0.176 4.155 4.320 0.019 0.000 0.219 121 A C 1.560 179.121 177.584 -0.039 0.000 1.182 121 A CA 2.586 54.604 52.037 -0.032 0.000 0.633 121 A CB -0.912 18.076 19.000 -0.022 0.000 0.819 121 A HN 0.937 nan 8.150 nan 0.000 0.448 122 D N -1.089 119.266 120.400 -0.075 0.000 2.158 122 D HA -0.163 4.488 4.640 0.019 0.000 0.197 122 D C 1.632 177.930 176.300 -0.004 0.000 0.995 122 D CA 1.542 55.499 54.000 -0.071 0.000 0.846 122 D CB -0.486 40.238 40.800 -0.128 0.000 0.941 122 D HN 0.793 nan 8.370 nan 0.000 0.456 123 H N -0.829 118.189 119.070 -0.088 0.000 2.482 123 H HA 0.057 4.624 4.556 0.019 0.000 0.286 123 H C 2.195 177.493 175.328 -0.050 0.000 1.017 123 H CA 0.247 56.249 56.048 -0.077 0.000 1.322 123 H CB 0.365 30.140 29.762 0.021 0.000 1.426 123 H HN 0.152 nan 8.280 nan 0.000 0.546 124 I N 0.675 121.285 120.570 0.066 0.000 2.394 124 I HA -0.173 4.008 4.170 0.019 0.000 0.251 124 I C 1.798 177.926 176.117 0.017 0.000 1.136 124 I CA 1.577 62.901 61.300 0.041 0.000 1.425 124 I CB 0.018 38.031 38.000 0.022 0.000 1.079 124 I HN -0.110 nan 8.210 nan 0.000 0.425 125 K N 1.020 121.411 120.400 -0.016 0.000 2.062 125 K HA -0.127 4.204 4.320 0.019 0.000 0.205 125 K C 2.236 178.775 176.600 -0.102 0.000 1.051 125 K CA 1.597 57.858 56.287 -0.043 0.000 0.941 125 K CB -0.198 32.276 32.500 -0.045 0.000 0.719 125 K HN 0.367 nan 8.250 nan 0.000 0.440 126 K N -0.425 119.848 120.400 -0.211 0.000 2.103 126 K HA -0.055 4.276 4.320 0.019 0.000 0.204 126 K C 1.042 177.323 176.600 -0.531 0.000 1.052 126 K CA 1.270 57.281 56.287 -0.460 0.000 0.945 126 K CB 0.140 32.183 32.500 -0.763 0.000 0.722 126 K HN 0.085 nan 8.250 nan 0.000 0.443 127 F N 0.362 120.285 119.950 -0.045 0.000 2.704 127 F HA 0.105 4.643 4.527 0.019 0.000 0.304 127 F C 0.951 176.820 175.800 0.116 0.000 1.094 127 F CA -0.402 57.593 58.000 -0.008 0.000 1.275 127 F CB 0.914 39.799 39.000 -0.192 0.000 1.073 127 F HN -0.002 nan 8.300 nan 0.000 0.586 128 T N -2.005 112.663 114.554 0.190 0.000 2.807 128 T HA 0.805 5.166 4.350 0.019 0.000 0.277 128 T C 0.356 175.106 174.700 0.084 0.000 1.006 128 T CA -0.618 61.582 62.100 0.166 0.000 1.006 128 T CB 1.352 70.308 68.868 0.147 0.000 1.274 128 T HN 0.008 nan 8.240 nan 0.000 0.569 136 P HA 0.254 nan 4.420 nan 0.000 0.269 136 P C -1.049 176.285 177.300 0.056 0.000 1.209 136 P CA -0.143 62.983 63.100 0.043 0.000 0.776 136 P CB 0.640 32.366 31.700 0.044 0.000 0.876 137 K N 1.198 121.640 120.400 0.070 0.000 2.464 137 K HA 0.491 4.822 4.320 0.019 0.000 0.253 137 K C -1.441 175.246 176.600 0.145 0.000 0.933 137 K CA -0.625 55.712 56.287 0.082 0.000 0.801 137 K CB 1.954 34.477 32.500 0.037 0.000 1.271 137 K HN 0.338 nan 8.250 nan 0.000 0.430 138 F N 4.261 124.208 119.950 -0.006 0.000 2.426 138 F HA 0.334 4.872 4.527 0.019 0.000 0.348 138 F C 0.267 176.049 175.800 -0.030 0.000 1.124 138 F CA -0.743 57.249 58.000 -0.014 0.000 1.008 138 F CB 0.417 39.398 39.000 -0.032 0.000 1.139 138 F HN 0.579 nan 8.300 nan 0.000 0.452 139 L N 7.055 127.880 121.223 -0.662 0.000 3.854 139 L HA -0.408 3.943 4.340 0.019 0.000 0.460 139 L C 0.744 177.453 176.870 -0.268 0.000 1.228 139 L CA 0.971 55.482 54.840 -0.548 0.000 0.760 139 L CB -1.590 39.971 42.059 -0.830 0.000 1.597 139 L HN 0.918 nan 8.230 nan 0.000 0.852 140 K N -2.780 117.532 120.400 -0.145 0.000 3.547 140 K HA -0.194 4.137 4.320 0.019 0.000 0.309 140 K C 0.222 176.802 176.600 -0.033 0.000 1.324 140 K CA 1.283 57.528 56.287 -0.069 0.000 0.988 140 K CB -0.896 31.564 32.500 -0.067 0.000 1.261 140 K HN 0.360 nan 8.250 nan 0.000 0.444 141 I N 1.515 122.073 120.570 -0.019 0.000 2.331 141 I HA 0.236 4.417 4.170 0.019 0.000 0.292 141 I C -2.162 173.990 176.117 0.058 0.000 0.998 141 I CA -2.929 58.387 61.300 0.027 0.000 1.267 141 I CB 0.358 38.392 38.000 0.057 0.000 1.386 141 I HN -0.238 nan 8.210 nan 0.000 0.476 142 P HA 0.121 nan 4.420 nan 0.000 0.264 142 P C -0.582 176.753 177.300 0.058 0.000 1.193 142 P CA 0.120 63.249 63.100 0.047 0.000 0.763 142 P CB 0.645 32.366 31.700 0.036 0.000 0.810 143 A N 4.122 126.977 122.820 0.060 0.000 2.340 143 A HA 0.805 5.136 4.320 0.019 0.000 0.331 143 A C -0.657 176.948 177.584 0.035 0.000 1.140 143 A CA -0.696 51.372 52.037 0.052 0.000 0.801 143 A CB 0.776 19.817 19.000 0.068 0.000 1.234 143 A HN 0.464 nan 8.150 nan 0.000 0.469 144 I N 1.174 121.758 120.570 0.024 0.000 2.534 144 I HA 0.456 4.637 4.170 0.019 0.000 0.288 144 I C 0.369 176.498 176.117 0.020 0.000 1.077 144 I CA -0.613 60.703 61.300 0.027 0.000 1.051 144 I CB 2.051 40.074 38.000 0.037 0.000 1.234 144 I HN 0.744 nan 8.210 nan 0.000 0.425 145 A N 5.170 128.002 122.820 0.019 0.000 2.454 145 A HA 0.274 4.605 4.320 0.019 0.000 0.260 145 A C 0.802 178.414 177.584 0.046 0.000 1.106 145 A CA -0.214 51.834 52.037 0.018 0.000 0.780 145 A CB 0.458 19.464 19.000 0.010 0.000 1.044 145 A HN 0.811 nan 8.150 nan 0.000 0.498 146 L N 2.239 123.514 121.223 0.086 0.000 2.083 146 L HA -0.118 4.233 4.340 0.019 0.000 0.209 146 L C 2.071 178.977 176.870 0.060 0.000 1.083 146 L CA 2.078 56.985 54.840 0.110 0.000 0.752 146 L CB -0.455 41.727 42.059 0.205 0.000 0.899 146 L HN 0.852 nan 8.230 nan 0.000 0.433 147 E N -1.082 119.143 120.200 0.042 0.000 2.331 147 E HA -0.181 4.180 4.350 0.019 0.000 0.199 147 E C 2.180 178.796 176.600 0.026 0.000 1.008 147 E CA 1.059 57.475 56.400 0.026 0.000 0.843 147 E CB -0.253 29.454 29.700 0.011 0.000 0.761 147 E HN 0.635 nan 8.360 nan 0.000 0.507 148 S N -0.006 115.711 115.700 0.028 0.000 2.522 148 S HA -0.000 4.481 4.470 0.019 0.000 0.227 148 S C 0.804 175.419 174.600 0.026 0.000 0.986 148 S CA 0.004 58.219 58.200 0.024 0.000 0.929 148 S CB -0.197 63.017 63.200 0.023 0.000 0.769 148 S HN 0.104 nan 8.310 nan 0.000 0.529 149 I N 2.870 123.459 120.570 0.033 0.000 2.301 149 I HA 0.296 4.478 4.170 0.019 0.000 0.292 149 I C 0.029 176.163 176.117 0.028 0.000 1.046 149 I CA -0.303 61.016 61.300 0.031 0.000 1.282 149 I CB 0.683 38.705 38.000 0.035 0.000 1.409 149 I HN 0.158 nan 8.210 nan 0.000 0.484 150 E N 5.899 126.107 120.200 0.013 0.000 2.242 150 E HA 0.243 4.604 4.350 0.019 0.000 0.275 150 E C 0.848 177.429 176.600 -0.031 0.000 1.002 150 E CA -0.559 55.840 56.400 -0.002 0.000 0.841 150 E CB 2.263 31.963 29.700 0.000 0.000 1.109 150 E HN 0.574 nan 8.360 nan 0.000 0.394 151 L N 1.931 123.114 121.223 -0.066 0.000 2.353 151 L HA -0.232 4.119 4.340 0.019 0.000 0.220 151 L C 1.710 178.542 176.870 -0.063 0.000 1.133 151 L CA 0.860 55.630 54.840 -0.117 0.000 0.798 151 L CB -0.466 41.491 42.059 -0.170 0.000 0.922 151 L HN 0.449 nan 8.230 nan 0.000 0.445 152 N N -0.113 118.567 118.700 -0.032 0.000 2.609 152 N HA -0.173 4.579 4.740 0.019 0.000 0.190 152 N C 1.489 177.001 175.510 0.002 0.000 1.157 152 N CA 0.759 53.802 53.050 -0.012 0.000 0.918 152 N CB -0.239 38.246 38.487 -0.004 0.000 0.978 152 N HN 0.256 nan 8.380 nan 0.000 0.448 153 R N -0.163 120.338 120.500 0.001 0.000 2.246 153 R HA 0.231 4.582 4.340 0.019 0.000 0.199 153 R C 1.469 177.794 176.300 0.043 0.000 0.984 153 R CA 0.308 56.422 56.100 0.024 0.000 1.015 153 R CB -0.291 30.025 30.300 0.026 0.000 0.930 153 R HN 0.252 nan 8.270 nan 0.000 0.475 154 S N 1.660 117.368 115.700 0.013 0.000 2.372 154 S HA -0.180 4.301 4.470 0.019 0.000 0.227 154 S C 2.008 176.679 174.600 0.119 0.000 1.044 154 S CA 2.123 60.340 58.200 0.030 0.000 1.050 154 S CB -0.269 62.914 63.200 -0.028 0.000 0.901 154 S HN 0.526 nan 8.310 nan 0.000 0.447 155 S N 0.783 116.537 115.700 0.090 0.000 2.555 155 S HA 0.109 4.590 4.470 0.019 0.000 0.230 155 S C 1.497 176.167 174.600 0.117 0.000 0.978 155 S CA 0.672 58.937 58.200 0.108 0.000 0.934 155 S CB -0.239 62.999 63.200 0.064 0.000 0.766 155 S HN 0.289 nan 8.310 nan 0.000 0.533 156 S N 0.569 116.340 115.700 0.120 0.000 2.562 156 S HA 0.162 4.643 4.470 0.019 0.000 0.221 156 S C 0.098 174.792 174.600 0.156 0.000 0.975 156 S CA -0.500 57.763 58.200 0.105 0.000 0.918 156 S CB -0.304 62.943 63.200 0.079 0.000 0.772 156 S HN 0.804 nan 8.310 nan 0.000 0.531 157 W N 3.782 125.100 121.300 0.029 0.000 2.223 157 W HA 0.172 4.844 4.660 0.019 0.000 0.334 157 W C -0.393 176.151 176.519 0.041 0.000 1.334 157 W CA -0.289 57.084 57.345 0.046 0.000 1.246 157 W CB 0.373 29.880 29.460 0.078 0.000 1.184 157 W HN 0.017 nan 8.180 nan 0.000 0.563 158 Q N 7.917 127.391 119.800 -0.543 0.000 2.372 158 Q HA 0.264 4.615 4.340 0.019 0.000 0.259 158 Q C -2.105 173.230 176.000 -1.108 0.000 0.993 158 Q CA -2.012 53.387 55.803 -0.673 0.000 0.854 158 Q CB 1.134 29.697 28.738 -0.292 0.000 1.231 158 Q HN 0.284 nan 8.270 nan 0.000 0.462 159 P HA -0.053 nan 4.420 nan 0.000 0.265 159 P C 0.014 177.073 177.300 -0.401 0.000 1.187 159 P CA 0.391 62.871 63.100 -1.033 0.000 0.766 159 P CB 0.525 31.783 31.700 -0.737 0.000 0.820 160 T N -1.133 113.326 114.554 -0.158 0.000 2.923 160 T HA 0.407 4.769 4.350 0.019 0.000 0.281 160 T C 0.092 174.752 174.700 -0.065 0.000 0.995 160 T CA -0.769 61.285 62.100 -0.076 0.000 0.985 160 T CB 0.590 69.461 68.868 0.006 0.000 1.114 160 T HN 0.061 nan 8.240 nan 0.000 0.548 161 S N 1.065 116.734 115.700 -0.051 0.000 2.835 161 S HA 0.371 4.853 4.470 0.019 0.000 0.286 161 S C 0.196 174.769 174.600 -0.046 0.000 1.194 161 S CA -0.657 57.512 58.200 -0.051 0.000 1.031 161 S CB -1.057 62.116 63.200 -0.045 0.000 1.216 161 S HN 0.503 nan 8.310 nan 0.000 0.502 162 I N 3.743 124.270 120.570 -0.071 0.000 2.533 162 I HA 0.128 4.309 4.170 0.019 0.000 0.284 162 I C 0.528 176.591 176.117 -0.089 0.000 1.109 162 I CA 0.087 61.321 61.300 -0.111 0.000 1.412 162 I CB 0.467 38.304 38.000 -0.271 0.000 1.396 162 I HN 0.242 nan 8.210 nan 0.000 0.543 163 K N 3.996 124.371 120.400 -0.042 0.000 2.118 163 K HA 0.345 4.676 4.320 0.019 0.000 0.254 163 K C 0.890 177.499 176.600 0.016 0.000 0.961 163 K CA -0.637 55.638 56.287 -0.020 0.000 0.876 163 K CB 1.691 34.184 32.500 -0.011 0.000 1.077 163 K HN 0.461 nan 8.250 nan 0.000 0.440 164 S N 1.322 117.027 115.700 0.008 0.000 2.372 164 S HA -0.173 4.308 4.470 0.019 0.000 0.227 164 S C 1.261 175.917 174.600 0.093 0.000 1.044 164 S CA 1.531 59.762 58.200 0.053 0.000 1.050 164 S CB -0.202 62.944 63.200 -0.090 0.000 0.901 164 S HN 0.536 nan 8.310 nan 0.000 0.447 165 N N 1.171 119.887 118.700 0.026 0.000 2.467 165 N HA 0.051 4.803 4.740 0.019 0.000 0.184 165 N C -0.504 175.036 175.510 0.051 0.000 1.106 165 N CA 0.305 53.371 53.050 0.026 0.000 0.892 165 N CB -0.240 38.235 38.487 -0.021 0.000 0.969 165 N HN 0.359 nan 8.380 nan 0.000 0.454 166 D N 1.045 121.502 120.400 0.096 0.000 2.472 166 D HA -0.006 4.646 4.640 0.019 0.000 0.237 166 D C 0.703 177.074 176.300 0.117 0.000 1.141 166 D CA 0.110 54.185 54.000 0.125 0.000 0.875 166 D CB 0.998 41.907 40.800 0.183 0.000 1.192 166 D HN -0.038 nan 8.370 nan 0.000 0.450 167 I N 1.841 122.445 120.570 0.057 0.000 2.556 167 I HA 0.038 4.220 4.170 0.019 0.000 0.284 167 I C 1.340 177.394 176.117 -0.105 0.000 1.114 167 I CA -0.114 61.163 61.300 -0.039 0.000 1.418 167 I CB 0.315 38.317 38.000 0.004 0.000 1.394 167 I HN 0.413 nan 8.210 nan 0.000 0.552 168 A N 7.318 129.962 122.820 -0.293 0.000 1.924 168 A HA 0.292 4.624 4.320 0.019 0.000 0.211 168 A C 0.467 178.028 177.584 -0.038 0.000 1.198 168 A CA 0.646 52.459 52.037 -0.373 0.000 0.657 168 A CB 0.140 18.755 19.000 -0.641 0.000 0.852 168 A HN 0.697 nan 8.150 nan 0.000 0.454 169 F N -3.305 116.521 119.950 -0.207 0.000 2.713 169 F HA 0.668 5.206 4.527 0.019 0.000 0.311 169 F C -1.507 174.240 175.800 -0.089 0.000 1.141 169 F CA -1.425 56.489 58.000 -0.143 0.000 0.939 169 F CB 0.859 39.838 39.000 -0.035 0.000 1.325 169 F HN -0.131 nan 8.300 nan 0.000 0.453 170 L N 2.660 123.904 121.223 0.035 0.000 2.282 170 L HA 0.454 4.806 4.340 0.019 0.000 0.288 170 L C -0.826 176.104 176.870 0.101 0.000 1.033 170 L CA -0.783 53.998 54.840 -0.098 0.000 0.807 170 L CB 1.769 43.746 42.059 -0.137 0.000 1.209 170 L HN 0.782 nan 8.230 nan 0.000 0.423 171 Q N 2.846 122.627 119.800 -0.033 0.000 2.347 171 Q HA 0.406 4.757 4.340 0.019 0.000 0.262 171 Q C -1.500 174.498 176.000 -0.003 0.000 0.980 171 Q CA -0.747 55.133 55.803 0.129 0.000 0.867 171 Q CB 1.132 29.996 28.738 0.209 0.000 1.242 171 Q HN 0.404 nan 8.270 nan 0.000 0.453 172 Y N 1.976 122.361 120.300 0.142 0.000 2.335 172 Y HA 0.174 4.736 4.550 0.019 0.000 0.331 172 Y C 1.047 177.027 175.900 0.133 0.000 1.094 172 Y CA 0.093 58.273 58.100 0.133 0.000 1.253 172 Y CB 1.378 39.911 38.460 0.121 0.000 1.203 172 Y HN 0.705 nan 8.280 nan 0.000 0.508 173 T N -0.712 113.978 114.554 0.226 0.000 2.847 173 T HA 0.468 4.829 4.350 0.019 0.000 0.279 173 T C 0.409 175.227 174.700 0.197 0.000 0.984 173 T CA -0.915 61.295 62.100 0.184 0.000 0.988 173 T CB 1.054 70.006 68.868 0.140 0.000 1.040 173 T HN 0.632 nan 8.240 nan 0.000 0.528 174 S N -0.015 115.798 115.700 0.187 0.000 2.634 174 S HA 0.639 5.120 4.470 0.019 0.000 0.261 174 S C 0.997 175.666 174.600 0.116 0.000 1.271 174 S CA -0.148 58.143 58.200 0.151 0.000 0.985 174 S CB -0.372 62.907 63.200 0.133 0.000 0.968 174 S HN 2.295 nan 8.310 nan 0.000 0.568 175 G N 0.258 109.127 108.800 0.114 0.000 2.741 175 G HA2 -0.046 3.925 3.960 0.019 0.000 0.222 175 G HA3 -0.046 3.925 3.960 0.019 0.000 0.222 175 G C 0.168 175.063 174.900 -0.008 0.000 1.364 175 G CA -0.253 44.871 45.100 0.041 0.000 0.866 175 G HN 1.998 nan 8.290 nan 0.000 0.555 176 S N -0.314 115.347 115.700 -0.066 0.000 3.427 176 S HA -0.178 4.303 4.470 0.019 0.000 0.373 176 S C 1.329 175.888 174.600 -0.067 0.000 0.973 176 S CA 2.516 60.674 58.200 -0.069 0.000 1.218 176 S CB -2.037 61.136 63.200 -0.045 0.000 0.912 176 S HN 2.346 nan 8.310 nan 0.000 0.483 180 P HA -0.002 nan 4.420 nan 0.000 0.264 180 P C -0.025 177.455 177.300 0.300 0.000 1.183 180 P CA 0.385 63.602 63.100 0.194 0.000 0.763 180 P CB 1.004 32.800 31.700 0.161 0.000 0.807 181 K N 2.063 122.568 120.400 0.175 0.000 2.253 181 K HA 0.433 4.764 4.320 0.019 0.000 0.277 181 K C 0.560 177.106 176.600 -0.091 0.000 1.053 181 K CA -0.466 55.803 56.287 -0.031 0.000 0.892 181 K CB 1.036 33.280 32.500 -0.427 0.000 1.102 181 K HN 0.510 nan 8.250 nan 0.000 0.469 182 G N 2.814 111.402 108.800 -0.353 0.000 2.475 182 G HA2 0.290 4.261 3.960 0.019 0.000 0.322 182 G HA3 0.290 4.261 3.960 0.019 0.000 0.322 182 G C 0.208 174.982 174.900 -0.210 0.000 1.044 182 G CA -0.434 44.068 45.100 -0.997 0.000 1.047 182 G HN 0.331 nan 8.290 nan 0.000 0.436 186 S N 3.369 118.943 115.700 -0.210 0.000 2.624 186 S HA 0.373 4.854 4.470 0.019 0.000 0.263 186 S C 1.074 175.629 174.600 -0.075 0.000 1.287 186 S CA -0.290 57.845 58.200 -0.109 0.000 0.990 186 S CB 0.761 63.956 63.200 -0.008 0.000 0.950 186 S HN 0.731 nan 8.310 nan 0.000 0.561 187 H N 0.203 119.305 119.070 0.053 0.000 2.387 187 H HA -0.124 4.444 4.556 0.019 0.000 0.299 187 H C 2.008 177.391 175.328 0.092 0.000 1.099 187 H CA 2.482 58.580 56.048 0.082 0.000 1.315 187 H CB -0.445 29.362 29.762 0.076 0.000 1.380 187 H HN 0.933 nan 8.280 nan 0.000 0.513 188 H N 0.965 120.096 119.070 0.102 0.000 2.357 188 H HA -0.062 4.505 4.556 0.019 0.000 0.301 188 H C 2.011 177.344 175.328 0.009 0.000 1.082 188 H CA 1.227 57.302 56.048 0.046 0.000 1.342 188 H CB 0.183 29.962 29.762 0.028 0.000 1.389 188 H HN 0.157 nan 8.280 nan 0.000 0.511 189 N N 0.277 118.974 118.700 -0.006 0.000 2.069 189 N HA -0.155 4.597 4.740 0.019 0.000 0.191 189 N C 2.041 177.494 175.510 -0.094 0.000 1.031 189 N CA 1.257 54.258 53.050 -0.083 0.000 0.852 189 N CB -0.586 37.853 38.487 -0.080 0.000 1.018 189 N HN 0.332 nan 8.380 nan 0.000 0.423 190 L N 1.366 122.565 121.223 -0.041 0.000 1.994 190 L HA -0.045 4.307 4.340 0.019 0.000 0.208 190 L C 2.111 178.912 176.870 -0.114 0.000 1.071 190 L CA 1.397 56.234 54.840 -0.005 0.000 0.745 190 L CB -0.816 41.314 42.059 0.117 0.000 0.892 190 L HN 0.119 nan 8.230 nan 0.000 0.431 191 L N -0.532 120.619 121.223 -0.119 0.000 2.083 191 L HA -0.235 4.116 4.340 0.019 0.000 0.209 191 L C 2.304 179.014 176.870 -0.267 0.000 1.083 191 L CA 1.665 56.364 54.840 -0.236 0.000 0.752 191 L CB -0.777 41.232 42.059 -0.082 0.000 0.899 191 L HN 0.415 nan 8.230 nan 0.000 0.433 192 D N 0.056 120.308 120.400 -0.246 0.000 2.097 192 D HA -0.237 4.414 4.640 0.019 0.000 0.195 192 D C 2.038 178.251 176.300 -0.144 0.000 0.989 192 D CA 1.335 55.205 54.000 -0.217 0.000 0.827 192 D CB 0.005 40.644 40.800 -0.268 0.000 0.966 192 D HN 0.166 nan 8.370 nan 0.000 0.456 193 N N -0.424 118.193 118.700 -0.138 0.000 2.216 193 N HA -0.087 4.664 4.740 0.019 0.000 0.183 193 N C 2.061 177.499 175.510 -0.120 0.000 1.017 193 N CA 0.474 53.467 53.050 -0.094 0.000 0.861 193 N CB -0.000 38.444 38.487 -0.071 0.000 0.986 193 N HN 0.260 nan 8.380 nan 0.000 0.428 194 L N 0.924 122.007 121.223 -0.233 0.000 2.079 194 L HA -0.208 4.143 4.340 0.019 0.000 0.210 194 L C 2.226 178.981 176.870 -0.191 0.000 1.081 194 L CA 1.259 55.903 54.840 -0.326 0.000 0.752 194 L CB -0.676 40.926 42.059 -0.761 0.000 0.896 194 L HN 0.261 nan 8.230 nan 0.000 0.433 195 N N 0.416 119.003 118.700 -0.189 0.000 2.142 195 N HA -0.174 4.577 4.740 0.019 0.000 0.186 195 N C 1.770 177.370 175.510 0.149 0.000 1.023 195 N CA 1.323 54.423 53.050 0.082 0.000 0.852 195 N CB 0.064 38.590 38.487 0.065 0.000 0.998 195 N HN 0.160 nan 8.380 nan 0.000 0.424 196 K N -0.115 120.331 120.400 0.076 0.000 2.057 196 K HA -0.036 4.296 4.320 0.019 0.000 0.207 196 K C 1.943 178.644 176.600 0.169 0.000 1.049 196 K CA 1.266 57.622 56.287 0.115 0.000 0.931 196 K CB -0.115 32.431 32.500 0.075 0.000 0.714 196 K HN 0.276 nan 8.250 nan 0.000 0.440 197 I N 0.007 120.647 120.570 0.117 0.000 2.163 197 I HA -0.263 3.918 4.170 0.019 0.000 0.240 197 I C 2.188 178.407 176.117 0.171 0.000 1.081 197 I CA 1.150 62.501 61.300 0.086 0.000 1.353 197 I CB -0.282 37.638 38.000 -0.133 0.000 1.054 197 I HN 0.059 nan 8.210 nan 0.000 0.407 198 F N 1.581 121.571 119.950 0.065 0.000 2.126 198 F HA -0.286 4.253 4.527 0.019 0.000 0.299 198 F C 2.532 178.431 175.800 0.165 0.000 1.096 198 F CA 2.126 60.198 58.000 0.119 0.000 1.255 198 F CB -0.292 38.814 39.000 0.176 0.000 0.997 198 F HN -0.038 nan 8.300 nan 0.000 0.479 199 T N -1.050 113.734 114.554 0.383 0.000 2.770 199 T HA -0.125 4.237 4.350 0.019 0.000 0.263 199 T C 2.146 177.001 174.700 0.259 0.000 1.039 199 T CA 1.551 63.821 62.100 0.284 0.000 1.142 199 T CB -0.370 68.645 68.868 0.245 0.000 0.868 199 T HN 0.194 nan 8.240 nan 0.000 0.435 200 S N 1.035 116.908 115.700 0.288 0.000 2.402 200 S HA 0.023 4.504 4.470 0.019 0.000 0.229 200 S C 1.330 176.043 174.600 0.188 0.000 1.021 200 S CA 0.825 59.194 58.200 0.282 0.000 0.974 200 S CB -0.372 63.001 63.200 0.288 0.000 0.800 200 S HN 0.383 nan 8.310 nan 0.000 0.484 201 F N 1.135 121.065 119.950 -0.033 0.000 2.804 201 F HA 0.236 4.774 4.527 0.019 0.000 0.303 201 F C 0.803 176.562 175.800 -0.069 0.000 1.154 201 F CA -0.188 57.695 58.000 -0.195 0.000 1.401 201 F CB -0.801 38.062 39.000 -0.228 0.000 1.106 201 F HN 0.100 nan 8.300 nan 0.000 0.568 205 D N -1.789 118.667 120.400 0.093 0.000 2.328 205 D HA 0.080 4.731 4.640 0.019 0.000 0.221 205 D C 0.539 176.884 176.300 0.076 0.000 1.072 205 D CA 0.262 54.318 54.000 0.094 0.000 0.850 205 D CB 0.150 41.005 40.800 0.090 0.000 0.922 205 D HN 0.692 nan 8.370 nan 0.000 0.516 206 E N -0.101 120.138 120.200 0.066 0.000 2.447 206 E HA 0.012 4.373 4.350 0.019 0.000 0.195 206 E C -0.095 176.548 176.600 0.072 0.000 1.028 206 E CA 0.084 56.523 56.400 0.066 0.000 0.876 206 E CB 0.271 30.007 29.700 0.060 0.000 0.885 206 E HN 0.061 nan 8.360 nan 0.000 0.500 207 T N 1.295 115.886 114.554 0.063 0.000 2.902 207 T HA 0.178 4.540 4.350 0.019 0.000 0.301 207 T C 0.092 174.841 174.700 0.082 0.000 1.012 207 T CA 0.481 62.619 62.100 0.064 0.000 1.151 207 T CB 0.542 69.422 68.868 0.019 0.000 0.946 207 T HN 0.078 nan 8.240 nan 0.000 0.542 208 I N 3.794 124.423 120.570 0.099 0.000 2.499 208 I HA 0.419 4.600 4.170 0.019 0.000 0.288 208 I C -0.356 175.830 176.117 0.115 0.000 1.048 208 I CA -0.774 60.587 61.300 0.102 0.000 1.062 208 I CB 1.851 39.923 38.000 0.121 0.000 1.238 208 I HN 0.459 nan 8.210 nan 0.000 0.426 209 I N 5.676 126.296 120.570 0.084 0.000 2.359 209 I HA 0.330 4.512 4.170 0.019 0.000 0.294 209 I C -0.762 175.407 176.117 0.087 0.000 0.987 209 I CA -0.499 60.857 61.300 0.094 0.000 1.225 209 I CB 1.491 39.513 38.000 0.036 0.000 1.366 209 I HN 0.390 nan 8.210 nan 0.000 0.466 210 F N 5.536 125.493 119.950 0.012 0.000 2.480 210 F HA 0.611 5.149 4.527 0.019 0.000 0.329 210 F C -0.073 175.721 175.800 -0.010 0.000 1.091 210 F CA -0.135 57.856 58.000 -0.014 0.000 0.972 210 F CB 1.649 40.657 39.000 0.014 0.000 1.150 210 F HN 0.361 nan 8.300 nan 0.000 0.467 211 S N 5.986 121.148 115.700 -0.898 0.000 2.572 211 S HA 0.320 4.801 4.470 0.019 0.000 0.274 211 S C -0.315 173.880 174.600 -0.675 0.000 1.150 211 S CA -0.690 57.150 58.200 -0.600 0.000 0.944 211 S CB 0.628 63.595 63.200 -0.390 0.000 1.071 211 S HN 0.828 nan 8.310 nan 0.000 0.479 212 W N 5.116 126.142 121.300 -0.456 0.000 3.127 212 W HA 0.372 5.043 4.660 0.019 0.000 0.344 212 W C -0.679 175.720 176.519 -0.198 0.000 1.151 212 W CA -0.505 56.650 57.345 -0.316 0.000 1.765 212 W CB -0.600 28.670 29.460 -0.317 0.000 1.085 212 W HN 0.304 nan 8.180 nan 0.000 0.596 213 L N 3.555 124.397 121.223 -0.635 0.000 2.461 213 L HA 0.167 4.518 4.340 0.019 0.000 0.272 213 L C -1.696 175.136 176.870 -0.063 0.000 1.197 213 L CA -1.733 52.800 54.840 -0.510 0.000 0.836 213 L CB -0.325 41.420 42.059 -0.524 0.000 1.105 213 L HN -0.463 nan 8.230 nan 0.000 0.477 214 P HA 0.008 nan 4.420 nan 0.000 0.260 214 P C -2.076 175.238 177.300 0.022 0.000 1.185 214 P CA -0.836 62.393 63.100 0.214 0.000 0.763 214 P CB 0.039 31.956 31.700 0.362 0.000 0.776 215 P HA -0.079 nan 4.420 nan 0.000 0.242 215 P C 0.556 177.576 177.300 -0.465 0.000 1.197 215 P CA 1.296 64.182 63.100 -0.356 0.000 0.765 215 P CB -0.078 31.333 31.700 -0.482 0.000 0.936 216 H N -2.451 116.481 119.070 -0.231 0.000 2.529 216 H HA 0.132 4.699 4.556 0.019 0.000 0.277 216 H C 0.452 175.755 175.328 -0.042 0.000 1.004 216 H CA 0.024 55.894 56.048 -0.297 0.000 1.167 216 H CB 0.150 29.387 29.762 -0.875 0.000 1.445 216 H HN 0.299 nan 8.280 nan 0.000 0.554 217 H N 2.086 121.175 119.070 0.032 0.000 2.569 217 H HA 0.112 4.680 4.556 0.019 0.000 0.357 217 H C -0.392 174.949 175.328 0.021 0.000 1.153 217 H CA -0.740 55.361 56.048 0.088 0.000 1.193 217 H CB 1.956 31.796 29.762 0.130 0.000 1.602 217 H HN 0.219 nan 8.280 nan 0.000 0.523 221 L N 1.217 122.314 121.223 -0.210 0.000 2.121 221 L HA 0.514 4.866 4.340 0.019 0.000 0.200 221 L C 2.407 179.075 176.870 -0.337 0.000 1.077 221 L CA 1.561 56.190 54.840 -0.353 0.000 0.766 221 L CB -0.583 41.220 42.059 -0.426 0.000 0.931 221 L HN 0.220 nan 8.230 nan 0.000 0.452 222 I N -0.419 120.001 120.570 -0.249 0.000 2.277 222 I HA -0.073 4.108 4.170 0.019 0.000 0.243 222 I C 2.399 178.393 176.117 -0.206 0.000 1.094 222 I CA 1.104 62.282 61.300 -0.204 0.000 1.393 222 I CB -0.994 36.944 38.000 -0.104 0.000 1.078 222 I HN 0.408 nan 8.210 nan 0.000 0.417 223 G N -0.033 108.634 108.800 -0.223 0.000 2.404 223 G HA2 -0.196 3.776 3.960 0.019 0.000 0.215 223 G HA3 -0.196 3.776 3.960 0.019 0.000 0.215 223 G C 1.458 176.203 174.900 -0.258 0.000 1.174 223 G CA 0.943 45.863 45.100 -0.300 0.000 0.780 223 G HN 0.440 nan 8.290 nan 0.000 0.537 224 C N -0.366 118.811 119.300 -0.205 0.000 2.906 224 C HA 0.546 5.017 4.460 0.019 0.000 0.274 224 C C 2.126 177.008 174.990 -0.180 0.000 1.257 224 C CA -0.328 58.590 59.018 -0.166 0.000 1.695 224 C CB -0.707 26.950 27.740 -0.139 0.000 1.958 224 C HN 0.410 nan 8.230 nan 0.000 0.619 225 I N -0.663 119.781 120.570 -0.210 0.000 3.650 225 I HA 0.087 4.268 4.170 0.019 0.000 0.261 225 I C 1.893 177.897 176.117 -0.189 0.000 1.154 225 I CA 0.440 61.606 61.300 -0.223 0.000 1.418 225 I CB -0.248 37.569 38.000 -0.306 0.000 1.539 225 I HN 0.058 nan 8.210 nan 0.000 0.449 226 L N 0.642 121.733 121.223 -0.219 0.000 2.109 226 L HA -0.108 4.244 4.340 0.019 0.000 0.207 226 L C 2.534 179.380 176.870 -0.040 0.000 1.086 226 L CA 1.411 56.162 54.840 -0.148 0.000 0.760 226 L CB -0.931 41.007 42.059 -0.202 0.000 0.910 226 L HN 0.269 nan 8.230 nan 0.000 0.437 227 T N 0.280 114.797 114.554 -0.060 0.000 2.674 227 T HA -0.088 4.273 4.350 0.019 0.000 0.265 227 T C -0.496 174.291 174.700 0.146 0.000 1.039 227 T CA 1.455 63.581 62.100 0.043 0.000 1.150 227 T CB -1.117 67.729 68.868 -0.037 0.000 0.864 227 T HN 0.239 nan 8.240 nan 0.000 0.427 228 P HA 0.034 nan 4.420 nan 0.000 0.216 228 P C 1.558 178.919 177.300 0.102 0.000 1.153 228 P CA 0.938 64.088 63.100 0.082 0.000 0.848 228 P CB -0.249 31.452 31.700 0.001 0.000 0.787 229 I N -1.810 118.795 120.570 0.057 0.000 2.163 229 I HA -0.301 3.881 4.170 0.019 0.000 0.243 229 I C 2.595 178.827 176.117 0.192 0.000 1.085 229 I CA 1.665 63.026 61.300 0.101 0.000 1.347 229 I CB -0.814 37.194 38.000 0.014 0.000 1.044 229 I HN -0.092 nan 8.210 nan 0.000 0.408 230 Y N 1.659 121.962 120.300 0.004 0.000 2.165 230 Y HA -0.209 4.352 4.550 0.019 0.000 0.286 230 Y C 2.214 178.005 175.900 -0.182 0.000 1.155 230 Y CA 1.791 59.849 58.100 -0.072 0.000 1.164 230 Y CB -0.630 37.794 38.460 -0.060 0.000 0.978 230 Y HN 0.073 nan 8.280 nan 0.000 0.513 231 G N -1.495 107.224 108.800 -0.136 0.000 3.042 231 G HA2 0.293 4.264 3.960 0.019 0.000 0.212 231 G HA3 0.293 4.264 3.960 0.019 0.000 0.212 231 G C 1.094 175.904 174.900 -0.150 0.000 1.166 231 G CA 0.184 45.094 45.100 -0.316 0.000 0.767 231 G HN 0.957 nan 8.290 nan 0.000 0.546 232 G N -0.094 108.656 108.800 -0.083 0.000 2.160 232 G HA2 -0.223 3.748 3.960 0.019 0.000 0.244 232 G HA3 -0.223 3.748 3.960 0.019 0.000 0.244 232 G C -0.013 174.967 174.900 0.133 0.000 1.022 232 G CA 0.089 45.173 45.100 -0.025 0.000 0.741 232 G HN 0.277 nan 8.290 nan 0.000 0.508 233 I N 0.160 120.828 120.570 0.163 0.000 2.530 233 I HA 0.341 4.523 4.170 0.019 0.000 0.297 233 I C 0.752 176.921 176.117 0.086 0.000 1.011 233 I CA -1.250 60.130 61.300 0.134 0.000 1.107 233 I CB 1.574 39.661 38.000 0.146 0.000 1.285 233 I HN 0.183 nan 8.210 nan 0.000 0.436 234 Q N 3.045 122.884 119.800 0.065 0.000 2.337 234 Q HA 0.432 4.783 4.340 0.019 0.000 0.270 234 Q C -0.248 175.742 176.000 -0.018 0.000 1.002 234 Q CA -0.122 55.691 55.803 0.016 0.000 0.888 234 Q CB 1.133 29.890 28.738 0.031 0.000 1.222 234 Q HN 0.710 nan 8.270 nan 0.000 0.400 235 A N 4.498 127.273 122.820 -0.076 0.000 2.287 235 A HA 0.560 4.891 4.320 0.019 0.000 0.317 235 A C -0.573 176.904 177.584 -0.180 0.000 1.220 235 A CA -0.584 51.380 52.037 -0.121 0.000 0.835 235 A CB 0.562 19.476 19.000 -0.144 0.000 1.180 235 A HN 0.580 nan 8.150 nan 0.000 0.500 240 P HA 0.039 nan 4.420 nan 0.000 0.218 240 P C 1.301 178.791 177.300 0.317 0.000 1.149 240 P CA 0.701 64.116 63.100 0.524 0.000 0.817 240 P CB -0.128 31.983 31.700 0.684 0.000 0.785 241 F N 0.664 120.752 119.950 0.231 0.000 2.120 241 F HA -0.227 4.312 4.527 0.019 0.000 0.300 241 F C 2.120 177.970 175.800 0.083 0.000 1.095 241 F CA 1.713 59.799 58.000 0.143 0.000 1.249 241 F CB -0.761 38.339 39.000 0.167 0.000 0.995 241 F HN -0.161 nan 8.300 nan 0.000 0.480 242 S N 0.305 116.114 115.700 0.183 0.000 2.368 242 S HA -0.201 4.281 4.470 0.019 0.000 0.225 242 S C 1.781 176.345 174.600 -0.060 0.000 1.030 242 S CA 1.344 59.579 58.200 0.059 0.000 0.999 242 S CB -0.855 62.462 63.200 0.195 0.000 0.844 242 S HN 0.539 nan 8.310 nan 0.000 0.459 243 F N 2.472 122.296 119.950 -0.211 0.000 2.075 243 F HA -0.061 4.478 4.527 0.019 0.000 0.297 243 F C 1.804 177.373 175.800 -0.385 0.000 1.113 243 F CA 1.278 59.002 58.000 -0.459 0.000 1.218 243 F CB -0.605 37.713 39.000 -1.137 0.000 0.984 243 F HN 0.094 nan 8.300 nan 0.000 0.472 244 L N -0.083 120.756 121.223 -0.641 0.000 2.083 244 L HA -0.216 4.135 4.340 0.019 0.000 0.209 244 L C 2.577 179.222 176.870 -0.376 0.000 1.083 244 L CA 1.179 55.665 54.840 -0.590 0.000 0.752 244 L CB -0.844 40.967 42.059 -0.413 0.000 0.899 244 L HN 0.226 nan 8.230 nan 0.000 0.433 245 Q N -0.348 119.176 119.800 -0.460 0.000 2.224 245 Q HA -0.124 4.228 4.340 0.019 0.000 0.203 245 Q C 0.371 176.213 176.000 -0.263 0.000 0.970 245 Q CA 0.922 56.494 55.803 -0.385 0.000 0.865 245 Q CB -0.104 28.317 28.738 -0.530 0.000 0.922 245 Q HN 0.333 nan 8.270 nan 0.000 0.445 246 N N -1.022 117.512 118.700 -0.278 0.000 2.946 246 N HA 0.120 4.871 4.740 0.019 0.000 0.213 246 N C -2.498 172.884 175.510 -0.213 0.000 1.440 246 N CA -1.113 51.814 53.050 -0.204 0.000 0.745 246 N CB 1.058 39.465 38.487 -0.132 0.000 1.471 246 N HN -0.251 nan 8.380 nan 0.000 0.569 247 P HA -0.077 nan 4.420 nan 0.000 0.220 247 P C 1.645 178.990 177.300 0.074 0.000 1.148 247 P CA 0.287 63.228 63.100 -0.264 0.000 0.803 247 P CB 0.423 31.928 31.700 -0.326 0.000 0.782 248 L N 0.795 122.000 121.223 -0.031 0.000 2.129 248 L HA -0.210 4.142 4.340 0.019 0.000 0.212 248 L C 2.219 179.046 176.870 -0.071 0.000 1.087 248 L CA 2.426 57.240 54.840 -0.043 0.000 0.757 248 L CB -1.536 40.475 42.059 -0.081 0.000 0.896 248 L HN 0.031 nan 8.230 nan 0.000 0.434 249 S N -1.881 113.774 115.700 -0.075 0.000 2.419 249 S HA -0.266 4.215 4.470 0.019 0.000 0.233 249 S C 1.839 176.340 174.600 -0.166 0.000 1.016 249 S CA 0.876 58.952 58.200 -0.208 0.000 0.974 249 S CB -1.355 61.742 63.200 -0.173 0.000 0.786 249 S HN 0.688 nan 8.310 nan 0.000 0.492 250 W N 2.684 123.912 121.300 -0.121 0.000 2.335 250 W HA -0.006 4.665 4.660 0.018 0.000 0.311 250 W C 1.836 178.125 176.519 -0.383 0.000 1.213 250 W CA 1.099 58.349 57.345 -0.157 0.000 1.274 250 W CB -0.815 28.661 29.460 0.026 0.000 1.148 250 W HN 0.331 nan 8.180 nan 0.000 0.498 251 L N 0.072 121.158 121.223 -0.229 0.000 2.179 251 L HA -0.108 4.243 4.340 0.019 0.000 0.208 251 L C 2.497 179.184 176.870 -0.304 0.000 1.096 251 L CA 1.093 55.685 54.840 -0.414 0.000 0.779 251 L CB -0.962 40.860 42.059 -0.395 0.000 0.922 251 L HN -0.149 nan 8.230 nan 0.000 0.443 252 K N -0.097 120.145 120.400 -0.264 0.000 2.032 252 K HA -0.190 4.141 4.320 0.019 0.000 0.209 252 K C 2.024 178.511 176.600 -0.189 0.000 1.048 252 K CA 1.735 57.882 56.287 -0.233 0.000 0.927 252 K CB -0.271 32.067 32.500 -0.271 0.000 0.712 252 K HN 0.462 nan 8.250 nan 0.000 0.441 253 H N 0.222 119.166 119.070 -0.209 0.000 2.389 253 H HA -0.021 4.546 4.556 0.019 0.000 0.299 253 H C 2.159 177.336 175.328 -0.251 0.000 1.081 253 H CA 0.955 56.886 56.048 -0.195 0.000 1.345 253 H CB 0.042 29.530 29.762 -0.456 0.000 1.393 253 H HN 0.083 nan 8.280 nan 0.000 0.520 254 I N 0.343 120.686 120.570 -0.379 0.000 2.264 254 I HA -0.284 3.897 4.170 0.019 0.000 0.248 254 I C 2.198 178.238 176.117 -0.129 0.000 1.111 254 I CA 1.278 62.370 61.300 -0.347 0.000 1.382 254 I CB -0.202 37.396 38.000 -0.669 0.000 1.060 254 I HN 0.317 nan 8.210 nan 0.000 0.418 255 T N 0.263 114.747 114.554 -0.117 0.000 2.674 255 T HA -0.236 4.125 4.350 0.019 0.000 0.265 255 T C 1.952 176.628 174.700 -0.039 0.000 1.039 255 T CA 1.503 63.574 62.100 -0.048 0.000 1.150 255 T CB -0.181 68.655 68.868 -0.053 0.000 0.864 255 T HN 0.279 nan 8.240 nan 0.000 0.427 256 K N -0.113 120.247 120.400 -0.066 0.000 2.063 256 K HA -0.111 4.220 4.320 0.019 0.000 0.208 256 K C 1.471 177.902 176.600 -0.281 0.000 1.048 256 K CA 1.497 57.667 56.287 -0.196 0.000 0.928 256 K CB -0.162 32.167 32.500 -0.285 0.000 0.713 256 K HN 0.405 nan 8.250 nan 0.000 0.442 257 Y N 0.514 120.823 120.300 0.015 0.000 2.457 257 Y HA 0.204 4.765 4.550 0.019 0.000 0.263 257 Y C -0.162 175.759 175.900 0.036 0.000 1.164 257 Y CA -0.007 58.114 58.100 0.036 0.000 1.274 257 Y CB 0.386 38.887 38.460 0.068 0.000 1.097 257 Y HN -0.032 nan 8.280 nan 0.000 0.523 258 K N 0.288 120.753 120.400 0.108 0.000 3.156 258 K HA -0.209 4.123 4.320 0.019 0.000 0.266 258 K C 0.179 176.849 176.600 0.118 0.000 0.966 258 K CA 0.193 56.536 56.287 0.093 0.000 0.719 258 K CB -1.279 31.269 32.500 0.080 0.000 1.333 258 K HN 0.356 nan 8.250 nan 0.000 0.468 259 A N 0.551 123.434 122.820 0.106 0.000 2.462 259 A HA 0.213 4.544 4.320 0.019 0.000 0.243 259 A C 1.489 179.144 177.584 0.118 0.000 1.076 259 A CA 0.628 52.728 52.037 0.106 0.000 0.773 259 A CB 0.301 19.345 19.000 0.073 0.000 1.010 259 A HN 0.507 nan 8.150 nan 0.000 0.493 260 T N -0.414 114.242 114.554 0.169 0.000 3.000 260 T HA 0.364 4.725 4.350 0.019 0.000 0.248 260 T C 0.352 175.265 174.700 0.356 0.000 1.034 260 T CA 0.395 62.635 62.100 0.233 0.000 1.060 260 T CB -0.211 68.755 68.868 0.163 0.000 0.983 260 T HN 0.424 nan 8.240 nan 0.000 0.482 261 I N 1.359 122.122 120.570 0.321 0.000 2.466 261 I HA 0.658 4.840 4.170 0.019 0.000 0.289 261 I C -0.827 175.554 176.117 0.440 0.000 1.026 261 I CA -0.784 60.785 61.300 0.448 0.000 1.078 261 I CB 2.155 40.373 38.000 0.362 0.000 1.249 261 I HN 0.127 nan 8.210 nan 0.000 0.429 262 S N 3.169 119.241 115.700 0.619 0.000 2.552 262 S HA 0.913 5.394 4.470 0.019 0.000 0.272 262 S C -0.755 174.021 174.600 0.293 0.000 1.150 262 S CA -0.184 58.281 58.200 0.442 0.000 0.849 262 S CB 2.048 65.357 63.200 0.182 0.000 1.113 262 S HN 0.994 nan 8.310 nan 0.000 0.458 263 G N 1.184 109.737 108.800 -0.412 0.000 2.490 263 G HA2 0.771 4.742 3.960 0.019 0.000 0.308 263 G HA3 0.771 4.742 3.960 0.019 0.000 0.308 263 G C -1.004 173.384 174.900 -0.853 0.000 1.286 263 G CA 0.211 44.706 45.100 -1.008 0.000 0.825 263 G HN 1.868 nan 8.290 nan 0.000 0.479 264 S N -1.583 113.788 115.700 -0.548 0.000 2.656 264 S HA 0.678 5.159 4.470 0.019 0.000 0.265 264 S C -3.488 171.116 174.600 0.006 0.000 1.110 264 S CA -0.810 57.174 58.200 -0.360 0.000 0.821 264 S CB 1.244 64.104 63.200 -0.566 0.000 1.099 264 S HN 0.565 nan 8.310 nan 0.000 0.471 265 P HA 0.354 nan 4.420 nan 0.000 0.270 265 P C 0.652 178.070 177.300 0.195 0.000 1.223 265 P CA -0.176 63.064 63.100 0.233 0.000 0.785 265 P CB 0.257 32.214 31.700 0.429 0.000 0.923 266 N N 1.371 120.257 118.700 0.309 0.000 2.094 266 N HA -0.241 4.510 4.740 0.019 0.000 0.191 266 N C 1.458 177.159 175.510 0.317 0.000 1.023 266 N CA 1.581 54.828 53.050 0.328 0.000 0.857 266 N CB -0.730 37.915 38.487 0.262 0.000 1.013 266 N HN 0.518 nan 8.380 nan 0.000 0.426 267 F N -0.185 119.970 119.950 0.342 0.000 2.192 267 F HA -0.024 4.513 4.527 0.018 0.000 0.301 267 F C 2.005 178.031 175.800 0.376 0.000 1.079 267 F CA 1.073 59.297 58.000 0.374 0.000 1.303 267 F CB -0.921 38.336 39.000 0.429 0.000 1.024 267 F HN 0.062 nan 8.300 nan 0.000 0.494 268 A N -0.303 121.976 122.820 -0.903 0.000 2.014 268 A HA -0.062 4.270 4.320 0.019 0.000 0.218 268 A C 1.865 179.489 177.584 0.067 0.000 1.163 268 A CA 1.155 52.834 52.037 -0.596 0.000 0.652 268 A CB -1.346 17.250 19.000 -0.673 0.000 0.808 268 A HN 0.561 nan 8.150 nan 0.000 0.449 269 Y N 0.513 120.935 120.300 0.203 0.000 2.200 269 Y HA -0.154 4.407 4.550 0.018 0.000 0.290 269 Y C 2.193 178.359 175.900 0.444 0.000 1.137 269 Y CA 1.299 59.541 58.100 0.236 0.000 1.163 269 Y CB -0.304 38.141 38.460 -0.026 0.000 0.988 269 Y HN 0.287 nan 8.280 nan 0.000 0.518 270 D N -1.126 119.560 120.400 0.476 0.000 2.144 270 D HA -0.216 4.435 4.640 0.019 0.000 0.199 270 D C 1.900 178.414 176.300 0.358 0.000 0.984 270 D CA 1.248 55.489 54.000 0.402 0.000 0.834 270 D CB -0.499 40.502 40.800 0.334 0.000 0.955 270 D HN 0.360 nan 8.370 nan 0.000 0.465 271 Y N 1.218 121.662 120.300 0.240 0.000 2.181 271 Y HA -0.232 4.330 4.550 0.019 0.000 0.288 271 Y C 2.476 178.467 175.900 0.152 0.000 1.146 271 Y CA 0.960 59.139 58.100 0.132 0.000 1.164 271 Y CB -0.405 38.109 38.460 0.090 0.000 0.982 271 Y HN -0.002 nan 8.280 nan 0.000 0.515 272 C N -1.212 118.326 119.300 0.396 0.000 2.413 272 C HA -0.184 4.287 4.460 0.019 0.000 0.276 272 C C 2.807 177.991 174.990 0.323 0.000 1.236 272 C CA 1.207 60.451 59.018 0.377 0.000 1.735 272 C CB -1.289 26.827 27.740 0.626 0.000 2.031 272 C HN 0.452 nan 8.230 nan 0.000 0.474 273 V N 0.941 121.090 119.914 0.392 0.000 2.287 273 V HA -0.255 3.877 4.120 0.019 0.000 0.248 273 V C 2.475 178.594 176.094 0.043 0.000 1.053 273 V CA 2.323 64.753 62.300 0.217 0.000 1.027 273 V CB -0.628 31.346 31.823 0.252 0.000 0.646 273 V HN 0.575 nan 8.190 nan 0.000 0.447 274 K N -0.539 119.867 120.400 0.010 0.000 2.097 274 K HA -0.115 4.217 4.320 0.019 0.000 0.205 274 K C 2.289 178.820 176.600 -0.116 0.000 1.050 274 K CA 1.106 57.343 56.287 -0.084 0.000 0.938 274 K CB 0.017 32.441 32.500 -0.128 0.000 0.718 274 K HN 0.187 nan 8.250 nan 0.000 0.442 275 R N 0.037 120.424 120.500 -0.189 0.000 2.223 275 R HA 0.202 4.554 4.340 0.019 0.000 0.198 275 R C 0.221 176.440 176.300 -0.134 0.000 0.984 275 R CA 0.325 56.282 56.100 -0.237 0.000 1.018 275 R CB 0.299 30.300 30.300 -0.498 0.000 0.945 275 R HN 0.202 nan 8.270 nan 0.000 0.479 276 I N 3.033 123.562 120.570 -0.069 0.000 2.307 276 I HA 0.176 4.357 4.170 0.019 0.000 0.289 276 I C 0.199 176.271 176.117 -0.074 0.000 1.021 276 I CA -0.670 60.606 61.300 -0.039 0.000 1.224 276 I CB 0.885 38.932 38.000 0.079 0.000 1.376 276 I HN -0.307 nan 8.210 nan 0.000 0.470 277 R N 3.699 124.152 120.500 -0.079 0.000 2.643 277 R HA 0.014 4.365 4.340 0.019 0.000 0.270 277 R C 1.182 177.421 176.300 -0.101 0.000 1.061 277 R CA -0.206 55.844 56.100 -0.083 0.000 1.107 277 R CB 0.464 30.726 30.300 -0.062 0.000 0.999 277 R HN 0.551 nan 8.270 nan 0.000 0.460 278 E N 2.477 122.616 120.200 -0.102 0.000 2.108 278 E HA -0.268 4.093 4.350 0.019 0.000 0.203 278 E C 1.363 177.928 176.600 -0.058 0.000 1.022 278 E CA 2.248 58.594 56.400 -0.090 0.000 0.823 278 E CB 0.138 29.800 29.700 -0.062 0.000 0.744 278 E HN 0.645 nan 8.360 nan 0.000 0.456 279 E N -0.121 120.052 120.200 -0.046 0.000 2.274 279 E HA -0.167 4.194 4.350 0.019 0.000 0.194 279 E C 1.316 177.888 176.600 -0.048 0.000 0.996 279 E CA 0.835 57.218 56.400 -0.028 0.000 0.840 279 E CB -0.126 29.560 29.700 -0.022 0.000 0.772 279 E HN 0.144 nan 8.360 nan 0.000 0.491 280 K N 1.144 121.500 120.400 -0.075 0.000 2.486 280 K HA 0.066 4.398 4.320 0.019 0.000 0.194 280 K C 1.640 178.154 176.600 -0.143 0.000 1.033 280 K CA 0.335 56.569 56.287 -0.088 0.000 1.004 280 K CB 0.133 32.586 32.500 -0.079 0.000 0.798 280 K HN 0.220 nan 8.250 nan 0.000 0.495 281 K N 0.912 121.178 120.400 -0.223 0.000 2.366 281 K HA -0.021 4.311 4.320 0.019 0.000 0.198 281 K C 0.572 176.854 176.600 -0.529 0.000 1.044 281 K CA 0.068 56.047 56.287 -0.514 0.000 0.973 281 K CB 0.182 32.146 32.500 -0.892 0.000 0.767 281 K HN 0.179 nan 8.250 nan 0.000 0.475 282 E N 0.305 120.416 120.200 -0.148 0.000 2.480 282 E HA -0.060 4.302 4.350 0.019 0.000 0.258 282 E C 0.676 177.280 176.600 0.006 0.000 0.984 282 E CA 0.684 57.116 56.400 0.053 0.000 0.930 282 E CB 0.269 30.006 29.700 0.062 0.000 0.936 282 E HN 0.419 nan 8.360 nan 0.000 0.466 283 G N 3.522 112.374 108.800 0.088 0.000 2.232 283 G HA2 -0.253 3.718 3.960 0.019 0.000 0.226 283 G HA3 -0.253 3.718 3.960 0.019 0.000 0.226 283 G C 0.218 175.139 174.900 0.036 0.000 0.996 283 G CA -0.052 45.074 45.100 0.043 0.000 0.626 283 G HN 0.473 nan 8.290 nan 0.000 0.509 284 L N 1.010 122.239 121.223 0.009 0.000 2.452 284 L HA 0.597 4.948 4.340 0.019 0.000 0.267 284 L C -0.062 176.923 176.870 0.192 0.000 1.188 284 L CA -0.094 54.758 54.840 0.020 0.000 0.821 284 L CB 1.009 42.987 42.059 -0.136 0.000 1.102 284 L HN 0.218 nan 8.230 nan 0.000 0.470 285 D N 2.298 122.782 120.400 0.139 0.000 2.365 285 D HA 0.242 4.893 4.640 0.019 0.000 0.235 285 D C -0.375 176.019 176.300 0.156 0.000 1.368 285 D CA -0.345 53.755 54.000 0.166 0.000 1.001 285 D CB 1.008 41.873 40.800 0.110 0.000 1.364 285 D HN 0.325 nan 8.370 nan 0.000 0.577 286 L N 2.577 123.940 121.223 0.233 0.000 2.818 286 L HA 0.134 4.486 4.340 0.019 0.000 0.243 286 L C 1.961 179.003 176.870 0.287 0.000 1.185 286 L CA 0.001 55.025 54.840 0.306 0.000 0.988 286 L CB 0.103 42.453 42.059 0.486 0.000 1.292 286 L HN 0.326 nan 8.230 nan 0.000 0.519 287 S N -0.923 114.888 115.700 0.185 0.000 2.419 287 S HA -0.189 4.292 4.470 0.019 0.000 0.233 287 S C 2.155 176.832 174.600 0.128 0.000 1.016 287 S CA 1.229 59.505 58.200 0.126 0.000 0.974 287 S CB -0.387 62.864 63.200 0.085 0.000 0.786 287 S HN 0.569 nan 8.310 nan 0.000 0.492 288 S N -0.470 115.322 115.700 0.154 0.000 2.447 288 S HA -0.039 4.443 4.470 0.019 0.000 0.233 288 S C 0.418 175.157 174.600 0.231 0.000 1.006 288 S CA 0.066 58.358 58.200 0.153 0.000 0.957 288 S CB -0.789 62.488 63.200 0.128 0.000 0.773 288 S HN 0.700 nan 8.310 nan 0.000 0.507 289 W N 4.345 125.671 121.300 0.043 0.000 2.290 289 W HA 0.457 5.128 4.660 0.018 0.000 0.408 289 W C 0.943 177.464 176.519 0.002 0.000 0.966 289 W CA -1.501 55.877 57.345 0.054 0.000 1.579 289 W CB 0.009 29.523 29.460 0.090 0.000 1.662 289 W HN 0.155 nan 8.180 nan 0.000 0.341 290 V N 2.216 122.254 119.914 0.206 0.000 3.354 290 V HA 0.263 4.395 4.120 0.019 0.000 0.258 290 V C 0.362 176.433 176.094 -0.039 0.000 1.159 290 V CA 0.692 62.998 62.300 0.011 0.000 1.125 290 V CB -0.258 31.583 31.823 0.030 0.000 0.774 290 V HN 0.217 nan 8.190 nan 0.000 0.464 291 T N 2.308 116.917 114.554 0.091 0.000 2.930 291 T HA 0.753 5.114 4.350 0.019 0.000 0.313 291 T C -0.271 174.574 174.700 0.242 0.000 1.019 291 T CA 0.416 62.573 62.100 0.096 0.000 1.004 291 T CB 1.191 70.131 68.868 0.121 0.000 0.987 291 T HN 0.560 nan 8.240 nan 0.000 0.456 292 A N 4.225 127.028 122.820 -0.029 0.000 2.540 292 A HA 0.682 5.013 4.320 0.019 0.000 0.340 292 A C 0.048 177.813 177.584 0.303 0.000 1.424 292 A CA -0.840 51.192 52.037 -0.008 0.000 0.940 292 A CB -0.573 17.908 19.000 -0.866 0.000 1.149 292 A HN 0.810 nan 8.150 nan 0.000 0.505 293 F N 1.051 121.315 119.950 0.524 0.000 2.410 293 F HA 0.652 5.191 4.527 0.019 0.000 0.334 293 F C 0.073 176.188 175.800 0.525 0.000 1.134 293 F CA -1.112 57.205 58.000 0.528 0.000 1.227 293 F CB 0.768 40.145 39.000 0.629 0.000 1.194 293 F HN 0.356 nan 8.300 nan 0.000 0.571 294 N N 1.569 120.621 118.700 0.586 0.000 2.577 294 N HA 0.564 5.316 4.740 0.019 0.000 0.275 294 N C -0.950 174.779 175.510 0.366 0.000 1.091 294 N CA -0.272 53.034 53.050 0.427 0.000 0.843 294 N CB 1.464 40.067 38.487 0.193 0.000 1.295 294 N HN 1.183 nan 8.380 nan 0.000 0.530 295 G N 0.537 109.583 108.800 0.410 0.000 2.660 295 G HA2 0.736 4.707 3.960 0.019 0.000 0.290 295 G HA3 0.736 4.707 3.960 0.019 0.000 0.290 295 G C -0.246 174.835 174.900 0.301 0.000 1.432 295 G CA 0.020 45.317 45.100 0.329 0.000 0.807 295 G HN 1.045 nan 8.290 nan 0.000 0.485 296 A N -0.677 122.297 122.820 0.257 0.000 3.648 296 A HA 0.063 4.394 4.320 0.019 0.000 0.216 296 A C 0.341 178.072 177.584 0.246 0.000 1.021 296 A CA 1.895 54.083 52.037 0.251 0.000 1.818 296 A CB -1.993 17.164 19.000 0.263 0.000 0.808 296 A HN 2.066 nan 8.150 nan 0.000 0.745 297 E N -1.244 119.108 120.200 0.253 0.000 2.439 297 E HA 0.619 4.981 4.350 0.019 0.000 0.279 297 E C -3.233 173.502 176.600 0.225 0.000 1.077 297 E CA -1.937 54.613 56.400 0.250 0.000 0.849 297 E CB 0.385 30.256 29.700 0.286 0.000 1.408 297 E HN 0.038 nan 8.360 nan 0.000 0.457 298 P HA 0.075 nan 4.420 nan 0.000 0.264 298 P C -0.812 176.568 177.300 0.133 0.000 1.193 298 P CA -0.184 63.014 63.100 0.164 0.000 0.763 298 P CB 0.556 32.354 31.700 0.162 0.000 0.810 299 V N 5.697 125.658 119.914 0.077 0.000 2.406 299 V HA 0.283 4.414 4.120 0.019 0.000 0.272 299 V C 0.704 176.777 176.094 -0.035 0.000 1.043 299 V CA -0.279 62.023 62.300 0.003 0.000 0.915 299 V CB 0.657 32.438 31.823 -0.072 0.000 0.988 299 V HN 0.453 nan 8.190 nan 0.000 0.466 300 R N 2.908 123.376 120.500 -0.052 0.000 2.387 300 R HA 0.320 4.671 4.340 0.019 0.000 0.314 300 R C 0.788 177.024 176.300 -0.108 0.000 0.958 300 R CA -0.640 55.434 56.100 -0.044 0.000 0.846 300 R CB 1.937 32.234 30.300 -0.004 0.000 1.147 300 R HN 0.763 nan 8.270 nan 0.000 0.447 301 E N 2.860 123.030 120.200 -0.051 0.000 2.058 301 E HA -0.284 4.077 4.350 0.019 0.000 0.194 301 E C 1.447 178.021 176.600 -0.044 0.000 0.997 301 E CA 1.933 58.329 56.400 -0.008 0.000 0.801 301 E CB 0.153 29.897 29.700 0.074 0.000 0.746 301 E HN 0.690 nan 8.360 nan 0.000 0.450 302 E N -0.274 119.878 120.200 -0.080 0.000 2.085 302 E HA -0.116 4.245 4.350 0.019 0.000 0.194 302 E C 0.346 176.741 176.600 -0.341 0.000 0.994 302 E CA 1.287 57.559 56.400 -0.213 0.000 0.801 302 E CB -0.157 29.405 29.700 -0.231 0.000 0.743 302 E HN 0.252 nan 8.360 nan 0.000 0.453 306 H N -0.611 118.598 119.070 0.232 0.000 2.352 306 H HA -0.060 4.507 4.556 0.018 0.000 0.299 306 H C 1.730 177.210 175.328 0.252 0.000 1.097 306 H CA 1.451 57.615 56.048 0.194 0.000 1.311 306 H CB -0.035 29.828 29.762 0.169 0.000 1.377 306 H HN 0.161 nan 8.280 nan 0.000 0.504 307 F N 0.727 120.911 119.950 0.391 0.000 2.146 307 F HA -0.252 4.286 4.527 0.018 0.000 0.298 307 F C 2.496 178.538 175.800 0.403 0.000 1.096 307 F CA 1.097 59.345 58.000 0.413 0.000 1.275 307 F CB -0.365 38.899 39.000 0.439 0.000 1.008 307 F HN 0.096 nan 8.300 nan 0.000 0.480 308 Y N 1.076 121.705 120.300 0.549 0.000 2.145 308 Y HA -0.235 4.326 4.550 0.019 0.000 0.286 308 Y C 2.394 178.448 175.900 0.258 0.000 1.145 308 Y CA 1.909 60.321 58.100 0.519 0.000 1.148 308 Y CB -0.804 37.980 38.460 0.539 0.000 0.981 308 Y HN 0.065 nan 8.280 nan 0.000 0.507 309 Q N 0.290 120.063 119.800 -0.044 0.000 2.124 309 Q HA -0.126 4.225 4.340 0.019 0.000 0.202 309 Q C 2.525 178.358 176.000 -0.278 0.000 0.977 309 Q CA 1.481 57.147 55.803 -0.229 0.000 0.850 309 Q CB -0.861 27.852 28.738 -0.042 0.000 0.901 309 Q HN 0.639 nan 8.270 nan 0.000 0.429 310 A N -0.716 121.919 122.820 -0.308 0.000 2.015 310 A HA -0.061 4.271 4.320 0.019 0.000 0.219 310 A C 1.169 178.179 177.584 -0.955 0.000 1.163 310 A CA 0.956 52.600 52.037 -0.654 0.000 0.646 310 A CB -0.213 18.306 19.000 -0.802 0.000 0.806 310 A HN 0.291 nan 8.150 nan 0.000 0.448 311 F N -0.764 119.034 119.950 -0.254 0.000 2.746 311 F HA 0.158 4.696 4.527 0.019 0.000 0.320 311 F C 1.853 177.711 175.800 0.098 0.000 1.097 311 F CA 0.156 58.097 58.000 -0.099 0.000 1.195 311 F CB 0.306 39.048 39.000 -0.430 0.000 1.056 311 F HN 0.237 nan 8.300 nan 0.000 0.562 312 K N 0.301 120.713 120.400 0.020 0.000 2.152 312 K HA -0.155 4.177 4.320 0.019 0.000 0.206 312 K C 1.015 177.593 176.600 -0.036 0.000 1.048 312 K CA 1.683 57.942 56.287 -0.046 0.000 0.933 312 K CB -0.274 31.924 32.500 -0.503 0.000 0.721 312 K HN 0.078 nan 8.250 nan 0.000 0.447 313 E N 0.387 120.508 120.200 -0.132 0.000 2.418 313 E HA -0.079 4.282 4.350 0.019 0.000 0.197 313 E C 0.395 176.648 176.600 -0.579 0.000 1.026 313 E CA 0.725 56.903 56.400 -0.369 0.000 0.862 313 E CB -0.050 29.341 29.700 -0.515 0.000 0.799 313 E HN 0.479 nan 8.360 nan 0.000 0.518 314 F N -0.478 119.507 119.950 0.057 0.000 2.772 314 F HA 0.364 4.902 4.527 0.018 0.000 0.302 314 F C 1.452 177.333 175.800 0.135 0.000 1.136 314 F CA 0.078 58.135 58.000 0.096 0.000 1.322 314 F CB 0.854 39.931 39.000 0.128 0.000 0.967 314 F HN 0.017 nan 8.300 nan 0.000 0.513 315 G N 0.227 109.149 108.800 0.203 0.000 2.175 315 G HA2 -0.325 3.647 3.960 0.019 0.000 0.244 315 G HA3 -0.325 3.647 3.960 0.019 0.000 0.244 315 G C 0.171 175.198 174.900 0.212 0.000 0.982 315 G CA -0.475 44.729 45.100 0.172 0.000 0.641 315 G HN 0.284 nan 8.290 nan 0.000 0.527 316 F N 2.930 122.981 119.950 0.169 0.000 2.495 316 F HA 0.659 5.197 4.527 0.019 0.000 0.365 316 F C 0.880 176.784 175.800 0.172 0.000 1.090 316 F CA -0.383 57.704 58.000 0.144 0.000 1.235 316 F CB 0.511 39.619 39.000 0.179 0.000 1.119 316 F HN 0.095 nan 8.300 nan 0.000 0.562 317 R N 5.407 125.458 120.500 -0.749 0.000 2.514 317 R HA 0.194 4.546 4.340 0.019 0.000 0.301 317 R C 0.957 176.798 176.300 -0.765 0.000 0.962 317 R CA -0.879 54.954 56.100 -0.446 0.000 0.882 317 R CB 1.829 31.948 30.300 -0.302 0.000 1.143 317 R HN 0.734 nan 8.270 nan 0.000 0.452 318 K N 1.555 121.694 120.400 -0.435 0.000 2.211 318 K HA -0.161 4.170 4.320 0.019 0.000 0.203 318 K C 0.572 177.062 176.600 -0.184 0.000 1.050 318 K CA 1.520 57.641 56.287 -0.277 0.000 0.945 318 K CB 0.357 32.506 32.500 -0.585 0.000 0.732 318 K HN 0.433 nan 8.250 nan 0.000 0.451 319 E N 0.096 120.133 120.200 -0.272 0.000 2.333 319 E HA -0.120 4.242 4.350 0.019 0.000 0.198 319 E C 1.545 178.046 176.600 -0.165 0.000 1.007 319 E CA 0.923 57.216 56.400 -0.178 0.000 0.845 319 E CB -0.089 29.508 29.700 -0.171 0.000 0.766 319 E HN 0.394 nan 8.360 nan 0.000 0.507 320 A N 0.295 122.897 122.820 -0.363 0.000 2.015 320 A HA -0.070 4.261 4.320 0.019 0.000 0.219 320 A C 0.450 177.917 177.584 -0.194 0.000 1.163 320 A CA 0.307 52.108 52.037 -0.393 0.000 0.646 320 A CB -0.409 18.117 19.000 -0.790 0.000 0.806 320 A HN 0.142 nan 8.150 nan 0.000 0.448 321 F N -1.079 118.828 119.950 -0.071 0.000 2.578 321 F HA 0.266 4.805 4.527 0.019 0.000 0.376 321 F C 0.062 175.929 175.800 0.111 0.000 1.085 321 F CA 0.547 58.556 58.000 0.015 0.000 1.260 321 F CB 0.039 39.084 39.000 0.074 0.000 1.095 321 F HN 0.255 nan 8.300 nan 0.000 0.573 322 Y N 5.823 126.242 120.300 0.198 0.000 2.609 322 Y HA 0.407 4.969 4.550 0.019 0.000 0.350 322 Y C -2.660 173.292 175.900 0.088 0.000 1.050 322 Y CA -3.018 55.129 58.100 0.079 0.000 1.290 322 Y CB 0.667 39.124 38.460 -0.005 0.000 1.094 322 Y HN 0.365 nan 8.280 nan 0.000 0.583 323 P HA 0.181 nan 4.420 nan 0.000 0.268 323 P C -0.935 176.240 177.300 -0.208 0.000 1.205 323 P CA 0.307 63.297 63.100 -0.183 0.000 0.771 323 P CB 0.472 31.972 31.700 -0.333 0.000 0.858 324 C N 1.821 121.139 119.300 0.030 0.000 3.288 324 C HA 0.768 5.240 4.460 0.019 0.000 0.318 324 C C -1.488 173.618 174.990 0.195 0.000 1.356 324 C CA -1.057 58.016 59.018 0.092 0.000 1.359 324 C CB 0.824 28.729 27.740 0.276 0.000 1.688 324 C HN 0.613 nan 8.230 nan 0.000 0.467 325 Y N 0.595 120.928 120.300 0.055 0.000 2.512 325 Y HA 0.855 5.417 4.550 0.019 0.000 0.348 325 Y C -0.047 175.903 175.900 0.084 0.000 0.990 325 Y CA 0.790 58.929 58.100 0.064 0.000 1.033 325 Y CB 1.961 40.433 38.460 0.020 0.000 1.259 325 Y HN 1.597 nan 8.280 nan 0.000 0.461 326 G N 3.558 111.890 108.800 -0.781 0.000 2.430 326 G HA2 0.575 4.547 3.960 0.019 0.000 0.300 326 G HA3 0.575 4.547 3.960 0.019 0.000 0.300 326 G C -2.672 171.912 174.900 -0.527 0.000 1.330 326 G CA -0.492 44.223 45.100 -0.641 0.000 0.813 326 G HN 1.043 nan 8.290 nan 0.000 0.487 327 L N -3.517 117.535 121.223 -0.284 0.000 2.775 327 L HA 0.902 5.253 4.340 0.019 0.000 0.263 327 L C 1.189 178.010 176.870 -0.081 0.000 1.017 327 L CA -0.719 54.033 54.840 -0.145 0.000 0.891 327 L CB 0.321 42.316 42.059 -0.108 0.000 1.482 327 L HN 1.416 nan 8.230 nan 0.000 0.410 328 A N -0.329 122.466 122.820 -0.041 0.000 1.972 328 A HA -0.095 4.236 4.320 0.019 0.000 0.219 328 A C 1.662 179.252 177.584 0.009 0.000 1.169 328 A CA 1.859 53.882 52.037 -0.024 0.000 0.635 328 A CB -0.644 18.357 19.000 0.003 0.000 0.810 328 A HN 0.936 nan 8.150 nan 0.000 0.446 329 E N -0.291 119.932 120.200 0.038 0.000 2.265 329 E HA 0.046 4.407 4.350 0.019 0.000 0.196 329 E C 1.372 178.012 176.600 0.068 0.000 0.996 329 E CA 0.998 57.446 56.400 0.080 0.000 0.832 329 E CB -0.180 29.458 29.700 -0.103 0.000 0.756 329 E HN 0.570 nan 8.360 nan 0.000 0.491 330 A N -0.430 122.391 122.820 0.002 0.000 2.630 330 A HA 0.324 4.655 4.320 0.019 0.000 0.290 330 A C 0.705 178.279 177.584 -0.016 0.000 1.267 330 A CA 0.412 52.451 52.037 0.003 0.000 0.950 330 A CB -0.272 18.726 19.000 -0.004 0.000 1.144 330 A HN 0.112 nan 8.150 nan 0.000 0.527 331 T N -1.768 112.770 114.554 -0.026 0.000 13.275 331 T HA -0.317 4.045 4.350 0.019 0.000 0.419 331 T C 0.767 175.445 174.700 -0.036 0.000 1.444 331 T CA 2.247 64.325 62.100 -0.036 0.000 2.363 331 T CB -1.181 67.664 68.868 -0.038 0.000 2.804 331 T HN 1.162 nan 8.240 nan 0.000 0.610 332 L N -1.959 119.237 121.223 -0.046 0.000 1.874 332 L HA 0.630 4.982 4.340 0.019 0.000 0.101 332 L C -1.262 175.573 176.870 -0.059 0.000 1.555 332 L CA 0.051 54.852 54.840 -0.065 0.000 1.031 332 L CB -0.386 41.628 42.059 -0.075 0.000 2.011 332 L HN 0.432 nan 8.230 nan 0.000 0.446 333 L N 0.891 122.099 121.223 -0.025 0.000 2.319 333 L HA 0.430 4.782 4.340 0.019 0.000 0.280 333 L C 0.229 177.130 176.870 0.052 0.000 1.099 333 L CA 0.555 55.414 54.840 0.030 0.000 0.828 333 L CB 1.276 43.388 42.059 0.088 0.000 1.150 333 L HN 0.253 nan 8.230 nan 0.000 0.442 334 V N 2.229 122.185 119.914 0.070 0.000 2.911 334 V HA 0.240 4.372 4.120 0.019 0.000 0.237 334 V C 0.647 176.851 176.094 0.184 0.000 1.156 334 V CA 1.035 63.415 62.300 0.133 0.000 1.180 334 V CB 0.552 32.480 31.823 0.174 0.000 0.932 334 V HN 0.898 nan 8.190 nan 0.000 0.483 335 T N -1.341 113.343 114.554 0.216 0.000 2.906 335 T HA 0.811 5.172 4.350 0.019 0.000 0.295 335 T C -0.406 174.353 174.700 0.098 0.000 1.061 335 T CA -0.151 62.035 62.100 0.144 0.000 1.000 335 T CB 2.303 71.233 68.868 0.103 0.000 1.103 335 T HN 0.653 nan 8.240 nan 0.000 0.486 336 G N -0.275 108.537 108.800 0.019 0.000 2.579 336 G HA2 0.632 4.603 3.960 0.019 0.000 0.292 336 G HA3 0.632 4.603 3.960 0.019 0.000 0.292 336 G C -0.221 174.570 174.900 -0.182 0.000 1.484 336 G CA -0.237 44.782 45.100 -0.136 0.000 0.813 336 G HN 0.990 nan 8.290 nan 0.000 0.515 337 G N -0.929 107.569 108.800 -0.504 0.000 2.582 337 G HA2 0.542 4.513 3.960 0.019 0.000 0.232 337 G HA3 0.542 4.513 3.960 0.019 0.000 0.232 337 G C -0.255 174.663 174.900 0.029 0.000 1.458 337 G CA -0.083 44.882 45.100 -0.225 0.000 1.062 337 G HN 0.770 nan 8.290 nan 0.000 0.566 338 T N 2.538 117.103 114.554 0.019 0.000 2.749 338 T HA 0.478 4.840 4.350 0.019 0.000 0.287 338 T C -2.434 172.253 174.700 -0.021 0.000 0.970 338 T CA -0.666 61.428 62.100 -0.010 0.000 0.980 338 T CB 1.615 70.471 68.868 -0.020 0.000 0.924 338 T HN 0.124 nan 8.240 nan 0.000 0.456 339 P HA 0.210 nan 4.420 nan 0.000 0.265 339 P C 1.162 178.377 177.300 -0.142 0.000 1.193 339 P CA 0.825 63.797 63.100 -0.214 0.000 0.765 339 P CB 0.346 31.749 31.700 -0.494 0.000 0.823 340 G N 1.397 110.155 108.800 -0.070 0.000 2.267 340 G HA2 -0.272 3.699 3.960 0.019 0.000 0.257 340 G HA3 -0.272 3.699 3.960 0.019 0.000 0.257 340 G C 0.569 175.434 174.900 -0.057 0.000 0.998 340 G CA 0.389 45.447 45.100 -0.069 0.000 0.620 340 G HN 0.810 nan 8.290 nan 0.000 0.529 341 S N 0.105 115.781 115.700 -0.040 0.000 2.617 341 S HA 0.618 5.099 4.470 0.019 0.000 0.269 341 S C 0.757 175.325 174.600 -0.052 0.000 1.292 341 S CA 0.726 58.899 58.200 -0.045 0.000 1.010 341 S CB 1.001 64.180 63.200 -0.034 0.000 0.944 341 S HN 0.742 nan 8.310 nan 0.000 0.536 342 S N 3.276 118.918 115.700 -0.098 0.000 2.510 342 S HA 0.252 4.733 4.470 0.019 0.000 0.279 342 S C -0.464 174.039 174.600 -0.162 0.000 1.284 342 S CA -0.415 57.675 58.200 -0.183 0.000 1.059 342 S CB -0.338 62.721 63.200 -0.235 0.000 0.901 342 S HN 0.627 nan 8.310 nan 0.000 0.491 343 Y N 1.725 121.983 120.300 -0.069 0.000 2.457 343 Y HA 0.382 4.943 4.550 0.018 0.000 0.341 343 Y C 0.227 176.089 175.900 -0.063 0.000 1.240 343 Y CA -0.710 57.333 58.100 -0.094 0.000 1.437 343 Y CB 0.258 38.648 38.460 -0.118 0.000 1.328 343 Y HN 0.384 nan 8.280 nan 0.000 0.588 344 K N 1.825 122.304 120.400 0.133 0.000 2.098 344 K HA 0.505 4.837 4.320 0.019 0.000 0.261 344 K C -0.289 176.462 176.600 0.252 0.000 0.987 344 K CA -0.553 55.808 56.287 0.124 0.000 0.916 344 K CB 1.323 33.905 32.500 0.136 0.000 1.039 344 K HN 0.928 nan 8.250 nan 0.000 0.455 345 T N -1.062 113.615 114.554 0.206 0.000 2.906 345 T HA 0.647 5.008 4.350 0.019 0.000 0.295 345 T C -0.594 174.193 174.700 0.145 0.000 1.075 345 T CA -0.990 61.254 62.100 0.240 0.000 1.005 345 T CB 0.866 69.836 68.868 0.170 0.000 1.136 345 T HN 0.345 nan 8.240 nan 0.000 0.498 346 L N 0.916 122.192 121.223 0.089 0.000 2.370 346 L HA 0.635 4.986 4.340 0.019 0.000 0.266 346 L C -0.291 176.555 176.870 -0.040 0.000 1.002 346 L CA -0.988 53.820 54.840 -0.054 0.000 0.818 346 L CB 2.784 44.717 42.059 -0.211 0.000 1.325 346 L HN 0.793 nan 8.230 nan 0.000 0.418 347 T N 3.551 118.086 114.554 -0.032 0.000 2.756 347 T HA 0.541 4.902 4.350 0.019 0.000 0.290 347 T C -0.188 174.429 174.700 -0.139 0.000 0.985 347 T CA -0.426 61.617 62.100 -0.095 0.000 0.955 347 T CB 0.570 69.410 68.868 -0.048 0.000 0.930 347 T HN 0.216 nan 8.240 nan 0.000 0.451 348 L N 2.228 123.178 121.223 -0.455 0.000 2.360 348 L HA 0.726 5.078 4.340 0.019 0.000 0.271 348 L C 0.874 177.489 176.870 -0.426 0.000 1.057 348 L CA -1.338 53.163 54.840 -0.565 0.000 0.803 348 L CB 1.002 42.511 42.059 -0.917 0.000 1.207 348 L HN 0.617 nan 8.230 nan 0.000 0.445 349 A N 1.755 124.455 122.820 -0.201 0.000 2.386 349 A HA 0.122 4.453 4.320 0.019 0.000 0.248 349 A C 1.226 178.832 177.584 0.036 0.000 1.082 349 A CA -0.170 51.835 52.037 -0.054 0.000 0.789 349 A CB 0.334 19.333 19.000 -0.002 0.000 1.025 349 A HN 0.932 nan 8.150 nan 0.000 0.490 350 K N -0.010 120.439 120.400 0.082 0.000 2.063 350 K HA -0.162 4.169 4.320 0.019 0.000 0.208 350 K C 0.311 176.929 176.600 0.031 0.000 1.048 350 K CA 1.783 58.154 56.287 0.141 0.000 0.928 350 K CB 0.012 32.559 32.500 0.079 0.000 0.713 350 K HN 0.722 nan 8.250 nan 0.000 0.442 351 E N 0.907 121.027 120.200 -0.134 0.000 2.130 351 E HA 0.027 4.388 4.350 0.019 0.000 0.284 351 E C -0.283 176.037 176.600 -0.468 0.000 1.018 351 E CA 0.020 56.187 56.400 -0.389 0.000 0.817 351 E CB 1.272 30.586 29.700 -0.644 0.000 1.078 351 E HN 0.079 nan 8.360 nan 0.000 0.396 352 Q N 3.912 123.525 119.800 -0.312 0.000 2.247 352 Q HA 0.189 4.540 4.340 0.019 0.000 0.211 352 Q C -0.168 175.835 176.000 0.006 0.000 0.861 352 Q CA -0.392 55.390 55.803 -0.035 0.000 0.949 352 Q CB -0.150 28.660 28.738 0.119 0.000 1.115 352 Q HN 0.653 nan 8.270 nan 0.000 0.507 353 F N 0.454 120.310 119.950 -0.157 0.000 2.182 353 F HA -0.401 4.138 4.527 0.020 0.000 0.318 353 F C 1.391 177.155 175.800 -0.059 0.000 0.142 353 F CA 1.406 59.315 58.000 -0.151 0.000 0.912 353 F CB -1.017 37.812 39.000 -0.285 0.000 4.133 353 F HN 0.071 nan 8.300 nan 0.000 0.138 354 Q N -0.149 119.762 119.800 0.185 0.000 2.081 354 Q HA 0.119 4.471 4.340 0.019 0.000 0.220 354 Q C 0.683 176.639 176.000 -0.072 0.000 0.775 354 Q CA 0.770 56.589 55.803 0.026 0.000 0.983 354 Q CB 0.479 29.216 28.738 -0.002 0.000 1.188 354 Q HN 0.731 nan 8.270 nan 0.000 0.458 355 D N -0.887 119.540 120.400 0.044 0.000 2.349 355 D HA -0.068 4.583 4.640 0.019 0.000 0.224 355 D C 0.160 176.480 176.300 0.034 0.000 1.029 355 D CA 0.220 54.223 54.000 0.004 0.000 0.879 355 D CB -0.280 40.559 40.800 0.065 0.000 0.906 355 D HN 0.351 nan 8.370 nan 0.000 0.528 356 H N -1.728 117.387 119.070 0.075 0.000 3.631 356 H HA -0.176 4.392 4.556 0.019 0.000 0.202 356 H C -0.050 175.252 175.328 -0.043 0.000 1.029 356 H CA 0.703 56.767 56.048 0.027 0.000 1.208 356 H CB -0.816 28.955 29.762 0.014 0.000 1.124 356 H HN 0.190 nan 8.280 nan 0.000 0.329 357 R N 0.917 121.435 120.500 0.030 0.000 2.500 357 R HA 0.435 4.787 4.340 0.019 0.000 0.275 357 R C -0.010 175.980 176.300 -0.518 0.000 1.051 357 R CA -0.575 55.392 56.100 -0.223 0.000 1.088 357 R CB 1.534 31.683 30.300 -0.251 0.000 1.063 357 R HN -0.114 nan 8.270 nan 0.000 0.511 358 V N 3.471 122.963 119.914 -0.704 0.000 2.530 358 V HA 0.093 4.224 4.120 0.019 0.000 0.282 358 V C 0.170 175.565 176.094 -1.166 0.000 1.048 358 V CA -0.106 61.605 62.300 -0.983 0.000 0.997 358 V CB 0.727 31.678 31.823 -1.453 0.000 0.987 358 V HN 0.596 nan 8.190 nan 0.000 0.477 359 H N 4.816 123.535 119.070 -0.586 0.000 2.551 359 H HA 0.444 5.012 4.556 0.019 0.000 0.321 359 H C -0.751 174.310 175.328 -0.445 0.000 1.028 359 H CA -0.348 55.496 56.048 -0.340 0.000 1.215 359 H CB 1.150 30.909 29.762 -0.006 0.000 1.414 359 H HN 0.446 nan 8.280 nan 0.000 0.480 360 F N 1.211 121.133 119.950 -0.048 0.000 2.408 360 F HA 0.607 5.145 4.527 0.019 0.000 0.325 360 F C 0.617 176.380 175.800 -0.062 0.000 1.082 360 F CA -0.600 57.330 58.000 -0.117 0.000 1.032 360 F CB 1.367 40.282 39.000 -0.142 0.000 1.259 360 F HN 0.534 nan 8.300 nan 0.000 0.503 361 A N 0.335 123.227 122.820 0.120 0.000 2.594 361 A HA 0.556 4.887 4.320 0.019 0.000 0.291 361 A C -1.504 176.098 177.584 0.030 0.000 1.105 361 A CA -0.942 51.128 52.037 0.055 0.000 0.694 361 A CB 0.940 19.948 19.000 0.013 0.000 1.291 361 A HN 0.580 nan 8.150 nan 0.000 0.410 362 D N 0.739 121.151 120.400 0.021 0.000 2.423 362 D HA 0.106 4.757 4.640 0.019 0.000 0.238 362 D C 0.129 176.431 176.300 0.003 0.000 1.142 362 D CA 0.229 54.234 54.000 0.008 0.000 0.884 362 D CB 0.721 41.527 40.800 0.010 0.000 1.199 362 D HN 0.445 nan 8.370 nan 0.000 0.438 363 D N 0.430 120.829 120.400 -0.003 0.000 2.421 363 D HA -0.140 4.511 4.640 0.019 0.000 0.223 363 D C 0.460 176.764 176.300 0.007 0.000 0.979 363 D CA 0.917 54.915 54.000 -0.003 0.000 0.959 363 D CB -0.094 40.702 40.800 -0.006 0.000 0.874 363 D HN 0.549 nan 8.370 nan 0.000 0.513 364 N N -2.211 116.496 118.700 0.012 0.000 2.170 364 N HA -0.056 4.695 4.740 0.019 0.000 0.230 364 N C -0.253 175.271 175.510 0.023 0.000 1.402 364 N CA -0.226 52.836 53.050 0.021 0.000 0.830 364 N CB 0.074 38.575 38.487 0.023 0.000 1.259 364 N HN -0.204 nan 8.380 nan 0.000 0.532 365 S N 2.186 117.897 115.700 0.019 0.000 2.536 365 S HA 0.002 4.483 4.470 0.019 0.000 0.290 365 S C -2.215 172.402 174.600 0.029 0.000 1.302 365 S CA -0.093 58.120 58.200 0.022 0.000 1.037 365 S CB 0.158 63.370 63.200 0.021 0.000 0.804 365 S HN 0.106 nan 8.310 nan 0.000 0.506 366 P HA 0.200 nan 4.420 nan 0.000 0.264 366 P C 0.816 178.143 177.300 0.046 0.000 1.193 366 P CA 1.094 64.214 63.100 0.032 0.000 0.763 366 P CB 0.086 31.799 31.700 0.022 0.000 0.810 367 G N 2.111 110.949 108.800 0.063 0.000 2.189 367 G HA2 -0.277 3.694 3.960 0.019 0.000 0.267 367 G HA3 -0.277 3.694 3.960 0.019 0.000 0.267 367 G C 0.454 175.449 174.900 0.159 0.000 0.975 367 G CA 0.446 45.605 45.100 0.098 0.000 0.644 367 G HN 0.804 nan 8.290 nan 0.000 0.537 368 S N -0.112 115.656 115.700 0.112 0.000 2.584 368 S HA 0.654 5.135 4.470 0.019 0.000 0.270 368 S C -0.080 174.620 174.600 0.167 0.000 1.346 368 S CA 0.436 58.691 58.200 0.091 0.000 1.018 368 S CB 1.036 64.245 63.200 0.015 0.000 0.899 368 S HN 1.729 nan 8.310 nan 0.000 0.542 369 Y N -1.903 118.348 120.300 -0.083 0.000 2.588 369 Y HA 0.719 5.281 4.550 0.019 0.000 0.343 369 Y C -0.942 174.921 175.900 -0.061 0.000 1.065 369 Y CA -1.439 56.606 58.100 -0.092 0.000 1.038 369 Y CB 1.282 39.600 38.460 -0.237 0.000 1.297 369 Y HN 0.554 nan 8.280 nan 0.000 0.467 370 K N 2.892 123.332 120.400 0.066 0.000 2.182 370 K HA 0.597 4.928 4.320 0.019 0.000 0.262 370 K C -1.320 175.335 176.600 0.092 0.000 0.957 370 K CA -0.729 55.570 56.287 0.020 0.000 0.842 370 K CB 2.196 34.732 32.500 0.061 0.000 1.099 370 K HN 0.669 nan 8.250 nan 0.000 0.438 371 L N 2.412 123.687 121.223 0.086 0.000 2.334 371 L HA 0.465 4.817 4.340 0.019 0.000 0.276 371 L C -0.331 176.682 176.870 0.240 0.000 1.014 371 L CA -1.307 53.644 54.840 0.184 0.000 0.815 371 L CB 1.920 44.123 42.059 0.240 0.000 1.268 371 L HN 0.244 nan 8.230 nan 0.000 0.428 372 V N 1.301 121.308 119.914 0.154 0.000 2.481 372 V HA 0.185 4.317 4.120 0.019 0.000 0.286 372 V C 0.468 176.495 176.094 -0.112 0.000 1.042 372 V CA -0.388 61.949 62.300 0.061 0.000 0.928 372 V CB 1.680 33.428 31.823 -0.125 0.000 0.986 372 V HN 0.831 nan 8.190 nan 0.000 0.462 373 S N 2.975 118.517 115.700 -0.263 0.000 2.533 373 S HA 0.070 4.551 4.470 0.019 0.000 0.282 373 S C 1.128 175.443 174.600 -0.475 0.000 1.304 373 S CA -0.265 57.455 58.200 -0.799 0.000 1.063 373 S CB 0.737 63.578 63.200 -0.598 0.000 0.881 373 S HN 0.798 nan 8.310 nan 0.000 0.493 374 S N 3.587 119.002 115.700 -0.475 0.000 2.631 374 S HA 0.426 4.907 4.470 0.019 0.000 0.217 374 S C 0.852 175.297 174.600 -0.258 0.000 0.958 374 S CA 0.268 58.304 58.200 -0.274 0.000 0.920 374 S CB -0.708 62.407 63.200 -0.140 0.000 0.776 374 S HN 1.340 nan 8.310 nan 0.000 0.517 375 G N 1.889 110.500 108.800 -0.314 0.000 2.549 375 G HA2 -0.164 3.807 3.960 0.019 0.000 0.404 375 G HA3 -0.164 3.807 3.960 0.019 0.000 0.404 375 G C -1.091 173.714 174.900 -0.157 0.000 1.292 375 G CA -1.016 43.940 45.100 -0.241 0.000 0.935 375 G HN 0.279 nan 8.290 nan 0.000 0.512 376 N N 1.199 119.844 118.700 -0.092 0.000 2.515 376 N HA 0.478 5.229 4.740 0.019 0.000 0.279 376 N C -2.644 172.867 175.510 0.002 0.000 1.164 376 N CA -0.920 52.105 53.050 -0.042 0.000 0.982 376 N CB 1.072 39.551 38.487 -0.013 0.000 1.170 376 N HN 0.219 nan 8.380 nan 0.000 0.474 377 P HA 0.129 nan 4.420 nan 0.000 0.266 377 P C 0.352 177.700 177.300 0.080 0.000 1.215 377 P CA 0.280 63.419 63.100 0.064 0.000 0.763 377 P CB 0.541 32.284 31.700 0.071 0.000 0.806 378 I N 1.465 122.095 120.570 0.100 0.000 2.810 378 I HA -0.013 4.169 4.170 0.019 0.000 0.262 378 I C 1.241 177.418 176.117 0.100 0.000 1.131 378 I CA 0.600 61.963 61.300 0.105 0.000 1.453 378 I CB -0.053 38.022 38.000 0.126 0.000 1.161 378 I HN 0.328 nan 8.210 nan 0.000 0.444 379 Q N 1.779 121.643 119.800 0.107 0.000 2.260 379 Q HA 0.143 4.494 4.340 0.019 0.000 0.238 379 Q C -0.041 176.033 176.000 0.123 0.000 0.948 379 Q CA -0.340 55.526 55.803 0.104 0.000 0.895 379 Q CB 1.073 29.873 28.738 0.104 0.000 1.218 379 Q HN 0.171 nan 8.270 nan 0.000 0.470 380 E N 1.082 121.359 120.200 0.128 0.000 2.417 380 E HA 0.098 4.459 4.350 0.019 0.000 0.261 380 E C -1.331 175.393 176.600 0.206 0.000 1.000 380 E CA -0.110 56.386 56.400 0.161 0.000 0.919 380 E CB 0.590 30.394 29.700 0.173 0.000 0.955 380 E HN 0.213 nan 8.360 nan 0.000 0.455 381 V N 5.798 125.824 119.914 0.187 0.000 2.487 381 V HA 0.335 4.466 4.120 0.019 0.000 0.298 381 V C -0.302 175.887 176.094 0.158 0.000 1.028 381 V CA -0.716 61.695 62.300 0.185 0.000 0.860 381 V CB 1.809 33.711 31.823 0.132 0.000 0.991 381 V HN 0.653 nan 8.190 nan 0.000 0.427 382 K N 4.724 125.207 120.400 0.138 0.000 2.259 382 K HA 0.643 4.974 4.320 0.019 0.000 0.252 382 K C -1.256 175.313 176.600 -0.052 0.000 0.936 382 K CA -0.882 55.411 56.287 0.009 0.000 0.810 382 K CB 2.381 34.788 32.500 -0.155 0.000 1.143 382 K HN 0.402 nan 8.250 nan 0.000 0.427 383 I N 4.641 125.163 120.570 -0.080 0.000 2.307 383 I HA 0.307 4.488 4.170 0.019 0.000 0.289 383 I C -0.338 175.607 176.117 -0.286 0.000 1.021 383 I CA -0.523 60.710 61.300 -0.112 0.000 1.224 383 I CB 0.486 38.494 38.000 0.012 0.000 1.376 383 I HN 0.409 nan 8.210 nan 0.000 0.470 384 I N 4.765 125.037 120.570 -0.498 0.000 2.498 384 I HA 0.222 4.403 4.170 0.019 0.000 0.290 384 I C 0.258 176.091 176.117 -0.474 0.000 1.032 384 I CA -0.652 60.214 61.300 -0.724 0.000 1.073 384 I CB 1.987 38.973 38.000 -1.691 0.000 1.251 384 I HN 0.481 nan 8.210 nan 0.000 0.426 385 D N 8.738 128.946 120.400 -0.319 0.000 2.434 385 D HA 0.046 4.697 4.640 0.019 0.000 0.252 385 D C -1.631 174.595 176.300 -0.123 0.000 1.185 385 D CA -0.985 52.906 54.000 -0.183 0.000 0.886 385 D CB 1.735 42.466 40.800 -0.115 0.000 1.148 385 D HN 0.236 nan 8.370 nan 0.000 0.483 386 P HA -0.027 nan 4.420 nan 0.000 0.229 386 P C 0.395 177.747 177.300 0.087 0.000 1.160 386 P CA 0.632 63.787 63.100 0.092 0.000 0.777 386 P CB 0.637 32.397 31.700 0.100 0.000 0.814 387 D N -0.824 119.604 120.400 0.047 0.000 2.414 387 D HA -0.042 4.609 4.640 0.019 0.000 0.237 387 D C 1.925 178.250 176.300 0.042 0.000 0.975 387 D CA 1.833 55.866 54.000 0.055 0.000 0.917 387 D CB -0.600 40.237 40.800 0.062 0.000 1.061 387 D HN 0.228 nan 8.370 nan 0.000 0.480 388 T N -0.959 113.604 114.554 0.016 0.000 3.054 388 T HA 0.091 4.452 4.350 0.019 0.000 0.259 388 T C 1.527 176.215 174.700 -0.020 0.000 1.092 388 T CA 0.095 62.197 62.100 0.002 0.000 1.121 388 T CB 0.047 68.910 68.868 -0.008 0.000 0.912 388 T HN 0.205 nan 8.240 nan 0.000 0.489 389 L N -0.624 120.566 121.223 -0.056 0.000 4.496 389 L HA -0.119 4.232 4.340 0.019 0.000 0.419 389 L C -0.213 176.535 176.870 -0.203 0.000 1.139 389 L CA 0.020 54.786 54.840 -0.125 0.000 0.975 389 L CB -2.168 39.904 42.059 0.021 0.000 2.099 389 L HN 0.429 nan 8.230 nan 0.000 0.818 390 I N 0.818 121.285 120.570 -0.172 0.000 2.396 390 I HA 0.323 4.505 4.170 0.019 0.000 0.292 390 I C -1.699 174.281 176.117 -0.228 0.000 0.999 390 I CA -1.913 59.287 61.300 -0.165 0.000 1.310 390 I CB 1.048 38.989 38.000 -0.099 0.000 1.404 390 I HN -0.256 nan 8.210 nan 0.000 0.496 391 P HA -0.009 nan 4.420 nan 0.000 0.266 391 P C -0.802 176.387 177.300 -0.186 0.000 1.195 391 P CA -0.227 62.724 63.100 -0.249 0.000 0.768 391 P CB 0.326 31.903 31.700 -0.205 0.000 0.838 392 C N 2.807 122.003 119.300 -0.173 0.000 2.459 392 C HA 0.259 4.730 4.460 0.019 0.000 0.374 392 C C 0.714 175.636 174.990 -0.114 0.000 1.241 392 C CA -0.298 58.654 59.018 -0.110 0.000 2.352 392 C CB -0.077 27.621 27.740 -0.069 0.000 2.490 392 C HN 0.579 nan 8.230 nan 0.000 0.583 393 D N 0.728 121.068 120.400 -0.101 0.000 2.361 393 D HA 0.206 4.857 4.640 0.019 0.000 0.239 393 D C 0.011 176.308 176.300 -0.004 0.000 1.200 393 D CA 0.148 54.062 54.000 -0.143 0.000 0.915 393 D CB 0.249 40.997 40.800 -0.087 0.000 1.170 393 D HN 0.237 nan 8.370 nan 0.000 0.444 394 F N 0.779 120.752 119.950 0.039 0.000 2.595 394 F HA 0.003 4.541 4.527 0.019 0.000 0.359 394 F C 1.547 177.414 175.800 0.112 0.000 1.147 394 F CA -0.149 57.907 58.000 0.095 0.000 1.341 394 F CB -0.174 38.869 39.000 0.072 0.000 1.104 394 F HN 0.261 nan 8.300 nan 0.000 0.603 395 D N -0.042 120.606 120.400 0.414 0.000 2.945 395 D HA -0.252 4.399 4.640 0.019 0.000 0.225 395 D C -0.068 176.186 176.300 -0.076 0.000 1.158 395 D CA 0.842 54.932 54.000 0.150 0.000 0.805 395 D CB -1.143 39.794 40.800 0.230 0.000 1.098 395 D HN 0.708 nan 8.370 nan 0.000 0.426 396 Q N -0.003 119.826 119.800 0.049 0.000 2.337 396 Q HA 0.487 4.838 4.340 0.019 0.000 0.270 396 Q C -0.858 175.174 176.000 0.054 0.000 1.043 396 Q CA -0.760 55.037 55.803 -0.010 0.000 0.794 396 Q CB 1.944 30.683 28.738 0.003 0.000 1.281 396 Q HN -0.022 nan 8.270 nan 0.000 0.446 397 V N 3.489 123.411 119.914 0.013 0.000 2.488 397 V HA 0.694 4.826 4.120 0.019 0.000 0.277 397 V C 0.611 176.675 176.094 -0.050 0.000 1.046 397 V CA 0.439 62.772 62.300 0.056 0.000 0.986 397 V CB 0.730 32.586 31.823 0.054 0.000 0.989 397 V HN 0.887 nan 8.190 nan 0.000 0.475 398 G N 3.465 112.252 108.800 -0.023 0.000 2.749 398 G HA2 0.503 4.475 3.960 0.019 0.000 0.300 398 G HA3 0.503 4.475 3.960 0.019 0.000 0.300 398 G C -1.158 173.725 174.900 -0.029 0.000 1.352 398 G CA -0.582 44.463 45.100 -0.092 0.000 0.789 398 G HN 0.589 nan 8.290 nan 0.000 0.509 399 E N -0.452 119.733 120.200 -0.026 0.000 2.354 399 E HA 0.299 4.660 4.350 0.019 0.000 0.269 399 E C -0.232 176.461 176.600 0.155 0.000 1.036 399 E CA -0.404 56.064 56.400 0.113 0.000 0.876 399 E CB 0.721 30.590 29.700 0.280 0.000 1.009 399 E HN 0.245 nan 8.360 nan 0.000 0.416 400 I N 4.957 125.652 120.570 0.209 0.000 2.363 400 I HA 0.058 4.239 4.170 0.019 0.000 0.292 400 I C -0.567 175.806 176.117 0.427 0.000 1.075 400 I CA -0.176 61.250 61.300 0.211 0.000 1.333 400 I CB 0.194 38.248 38.000 0.090 0.000 1.415 400 I HN 0.380 nan 8.210 nan 0.000 0.502 401 W N 6.040 127.346 121.300 0.009 0.000 2.551 401 W HA 0.608 5.279 4.660 0.018 0.000 0.330 401 W C -0.573 176.033 176.519 0.145 0.000 1.063 401 W CA -0.772 56.593 57.345 0.033 0.000 1.222 401 W CB 1.241 30.622 29.460 -0.132 0.000 1.349 401 W HN -0.013 nan 8.180 nan 0.000 0.536 402 V N 2.545 122.687 119.914 0.381 0.000 2.735 402 V HA 0.542 4.673 4.120 0.019 0.000 0.310 402 V C -0.643 175.625 176.094 0.291 0.000 1.061 402 V CA -1.178 61.308 62.300 0.310 0.000 0.913 402 V CB 1.780 33.716 31.823 0.189 0.000 1.005 402 V HN 0.478 nan 8.190 nan 0.000 0.428 403 Q N 2.780 122.710 119.800 0.216 0.000 2.289 403 Q HA 0.753 5.104 4.340 0.019 0.000 0.270 403 Q C -0.969 175.058 176.000 0.045 0.000 1.038 403 Q CA -0.183 55.645 55.803 0.040 0.000 0.812 403 Q CB 2.359 30.991 28.738 -0.176 0.000 1.300 403 Q HN 1.112 nan 8.270 nan 0.000 0.427 404 S N 1.657 117.368 115.700 0.019 0.000 2.683 404 S HA 0.168 4.649 4.470 0.019 0.000 0.264 404 S C -0.540 174.070 174.600 0.017 0.000 1.066 404 S CA -0.559 57.656 58.200 0.024 0.000 0.846 404 S CB 0.128 63.352 63.200 0.039 0.000 1.114 404 S HN 0.834 nan 8.310 nan 0.000 0.476 405 N N 0.387 119.096 118.700 0.015 0.000 2.573 405 N HA 0.021 4.773 4.740 0.019 0.000 0.187 405 N C 1.010 176.496 175.510 -0.039 0.000 1.107 405 N CA 0.803 53.860 53.050 0.011 0.000 0.918 405 N CB -0.125 38.357 38.487 -0.009 0.000 0.966 405 N HN 0.482 nan 8.380 nan 0.000 0.448 406 S N 0.040 115.721 115.700 -0.032 0.000 2.558 406 S HA 0.075 4.556 4.470 0.019 0.000 0.217 406 S C 0.570 175.165 174.600 -0.009 0.000 0.975 406 S CA -0.055 58.123 58.200 -0.037 0.000 0.912 406 S CB 0.463 63.647 63.200 -0.027 0.000 0.776 406 S HN 0.010 nan 8.310 nan 0.000 0.526 407 V N 3.054 122.978 119.914 0.018 0.000 2.521 407 V HA 0.351 4.483 4.120 0.019 0.000 0.286 407 V C 0.756 176.879 176.094 0.047 0.000 1.034 407 V CA -0.699 61.637 62.300 0.060 0.000 1.045 407 V CB 0.153 32.022 31.823 0.078 0.000 0.974 407 V HN 0.423 nan 8.190 nan 0.000 0.480 408 A N 4.986 127.854 122.820 0.079 0.000 2.346 408 A HA 0.319 4.650 4.320 0.019 0.000 0.255 408 A C 1.289 178.673 177.584 -0.334 0.000 1.113 408 A CA -0.073 51.909 52.037 -0.092 0.000 0.798 408 A CB 0.117 19.060 19.000 -0.094 0.000 1.073 408 A HN 0.835 nan 8.150 nan 0.000 0.502 409 K N -0.840 119.298 120.400 -0.437 0.000 2.365 409 K HA 0.318 4.649 4.320 0.019 0.000 0.197 409 K C 0.620 176.733 176.600 -0.812 0.000 1.042 409 K CA 1.392 57.391 56.287 -0.481 0.000 0.987 409 K CB -0.227 32.111 32.500 -0.270 0.000 0.779 409 K HN 1.543 nan 8.250 nan 0.000 0.484 410 G N -1.480 106.578 108.800 -1.236 0.000 2.340 410 G HA2 0.069 4.040 3.960 0.019 0.000 0.282 410 G HA3 0.069 4.040 3.960 0.019 0.000 0.282 410 G C -1.873 172.589 174.900 -0.730 0.000 1.312 410 G CA -0.921 43.395 45.100 -1.307 0.000 0.942 410 G HN -0.047 nan 8.290 nan 0.000 0.495 411 Y N 0.081 120.289 120.300 -0.153 0.000 2.330 411 Y HA 0.502 5.064 4.550 0.019 0.000 0.336 411 Y C 0.629 176.526 175.900 -0.005 0.000 1.036 411 Y CA -1.134 56.959 58.100 -0.013 0.000 1.125 411 Y CB 1.378 39.881 38.460 0.072 0.000 1.194 411 Y HN 0.602 nan 8.280 nan 0.000 0.469 412 W N 5.744 127.060 121.300 0.027 0.000 2.520 412 W HA -0.109 4.562 4.660 0.019 0.000 0.337 412 W C 0.488 177.035 176.519 0.047 0.000 1.406 412 W CA 0.680 58.027 57.345 0.003 0.000 1.318 412 W CB 0.151 29.610 29.460 -0.001 0.000 1.338 412 W HN 0.931 nan 8.180 nan 0.000 0.570 413 N N 3.129 121.501 118.700 -0.546 0.000 2.725 413 N HA -0.265 4.486 4.740 0.019 0.000 0.249 413 N C -0.954 174.494 175.510 -0.102 0.000 1.103 413 N CA 1.400 54.233 53.050 -0.361 0.000 0.707 413 N CB -1.197 37.132 38.487 -0.264 0.000 1.043 413 N HN 0.671 nan 8.380 nan 0.000 0.553 414 Q N -1.216 118.558 119.800 -0.043 0.000 3.064 414 Q HA 0.245 4.596 4.340 0.019 0.000 0.258 414 Q C -1.976 174.044 176.000 0.033 0.000 0.972 414 Q CA -1.524 54.288 55.803 0.015 0.000 0.761 414 Q CB 1.554 30.336 28.738 0.073 0.000 1.281 414 Q HN 0.217 nan 8.270 nan 0.000 0.455 415 P HA -0.140 nan 4.420 nan 0.000 0.216 415 P C 0.581 177.897 177.300 0.026 0.000 1.153 415 P CA 1.167 64.254 63.100 -0.022 0.000 0.844 415 P CB 0.551 32.219 31.700 -0.053 0.000 0.787 416 E N -0.174 120.038 120.200 0.020 0.000 2.072 416 E HA -0.146 4.215 4.350 0.019 0.000 0.191 416 E C 2.089 178.749 176.600 0.100 0.000 0.985 416 E CA 0.896 57.320 56.400 0.040 0.000 0.801 416 E CB -0.702 28.997 29.700 -0.001 0.000 0.750 416 E HN 0.197 nan 8.360 nan 0.000 0.452 417 E N 0.166 120.427 120.200 0.102 0.000 2.153 417 E HA -0.123 4.238 4.350 0.019 0.000 0.194 417 E C 2.085 178.941 176.600 0.426 0.000 0.988 417 E CA 1.174 57.688 56.400 0.191 0.000 0.811 417 E CB -0.292 29.455 29.700 0.079 0.000 0.746 417 E HN 0.251 nan 8.360 nan 0.000 0.466 418 T N 0.780 115.558 114.554 0.373 0.000 2.777 418 T HA -0.160 4.201 4.350 0.019 0.000 0.266 418 T C 1.952 176.807 174.700 0.259 0.000 1.040 418 T CA 1.542 63.834 62.100 0.320 0.000 1.141 418 T CB -0.097 68.808 68.868 0.063 0.000 0.868 418 T HN 0.191 nan 8.240 nan 0.000 0.444 419 R N 0.094 120.692 120.500 0.163 0.000 2.096 419 R HA -0.145 4.206 4.340 0.019 0.000 0.235 419 R C 2.295 178.666 176.300 0.119 0.000 1.127 419 R CA 1.713 57.880 56.100 0.113 0.000 0.968 419 R CB -0.449 29.896 30.300 0.075 0.000 0.861 419 R HN 0.493 nan 8.270 nan 0.000 0.440 420 H N -0.703 118.409 119.070 0.070 0.000 2.422 420 H HA -0.034 4.533 4.556 0.019 0.000 0.298 420 H C 1.410 176.733 175.328 -0.009 0.000 1.098 420 H CA 2.150 58.222 56.048 0.040 0.000 1.315 420 H CB 0.172 29.971 29.762 0.061 0.000 1.382 420 H HN 0.412 nan 8.280 nan 0.000 0.523 421 A N -1.380 121.474 122.820 0.057 0.000 2.070 421 A HA 0.173 4.504 4.320 0.019 0.000 0.202 421 A C 1.152 178.476 177.584 -0.433 0.000 1.277 421 A CA -0.078 51.837 52.037 -0.204 0.000 0.872 421 A CB -0.095 18.820 19.000 -0.141 0.000 0.933 421 A HN 0.323 nan 8.150 nan 0.000 0.475 422 F N -0.359 119.499 119.950 -0.153 0.000 2.664 422 F HA 0.467 5.006 4.527 0.019 0.000 0.303 422 F C 1.409 177.115 175.800 -0.156 0.000 1.092 422 F CA 0.628 58.522 58.000 -0.177 0.000 1.305 422 F CB 0.796 39.680 39.000 -0.194 0.000 1.054 422 F HN 0.211 nan 8.300 nan 0.000 0.565 423 A N 0.320 123.119 122.820 -0.035 0.000 2.749 423 A HA 0.552 4.884 4.320 0.019 0.000 0.299 423 A C 0.895 178.414 177.584 -0.108 0.000 1.105 423 A CA -0.260 51.754 52.037 -0.038 0.000 0.987 423 A CB -0.859 18.141 19.000 -0.000 0.000 1.180 423 A HN 0.174 nan 8.150 nan 0.000 0.528 424 G N 0.757 109.392 108.800 -0.276 0.000 2.343 424 G HA2 0.438 4.409 3.960 0.019 0.000 0.254 424 G HA3 0.438 4.409 3.960 0.019 0.000 0.254 424 G C -0.284 174.632 174.900 0.026 0.000 1.277 424 G CA 0.033 44.822 45.100 -0.519 0.000 0.909 424 G HN 0.177 nan 8.290 nan 0.000 0.502 425 K N 2.397 122.965 120.400 0.281 0.000 2.378 425 K HA 0.345 4.677 4.320 0.019 0.000 0.252 425 K C -0.265 176.603 176.600 0.446 0.000 0.931 425 K CA -0.686 55.837 56.287 0.393 0.000 0.794 425 K CB 2.647 35.271 32.500 0.208 0.000 1.181 425 K HN 0.407 nan 8.250 nan 0.000 0.425 426 I N 2.299 123.069 120.570 0.333 0.000 2.371 426 I HA 0.108 4.289 4.170 0.019 0.000 0.290 426 I C 1.025 177.181 176.117 0.065 0.000 1.028 426 I CA -0.453 60.899 61.300 0.088 0.000 1.345 426 I CB 0.650 38.639 38.000 -0.019 0.000 1.407 426 I HN 0.285 nan 8.210 nan 0.000 0.501 427 K N 6.542 126.951 120.400 0.015 0.000 2.473 427 K HA -0.123 4.208 4.320 0.019 0.000 0.277 427 K C -0.168 176.439 176.600 0.011 0.000 1.052 427 K CA 0.547 56.844 56.287 0.016 0.000 1.114 427 K CB 0.154 32.649 32.500 -0.008 0.000 0.869 427 K HN 0.652 nan 8.250 nan 0.000 0.481 428 D N 1.503 121.918 120.400 0.026 0.000 3.041 428 D HA -0.201 4.450 4.640 0.019 0.000 0.220 428 D C -0.128 176.189 176.300 0.029 0.000 1.157 428 D CA 1.263 55.276 54.000 0.022 0.000 0.876 428 D CB -0.743 40.061 40.800 0.007 0.000 1.107 428 D HN 0.718 nan 8.370 nan 0.000 0.422 434 I N -1.653 118.811 120.570 -0.176 0.000 2.569 434 I HA 0.861 5.042 4.170 0.019 0.000 0.296 434 I C -1.428 174.522 176.117 -0.278 0.000 1.028 434 I CA -1.449 59.796 61.300 -0.091 0.000 1.082 434 I CB 0.580 38.554 38.000 -0.043 0.000 1.264 434 I HN 0.614 nan 8.210 nan 0.000 0.429 435 Y N 4.170 124.445 120.300 -0.042 0.000 2.536 435 Y HA 0.572 5.133 4.550 0.019 0.000 0.347 435 Y C -0.206 175.528 175.900 -0.277 0.000 1.000 435 Y CA -1.055 56.995 58.100 -0.083 0.000 1.051 435 Y CB 2.098 40.588 38.460 0.049 0.000 1.259 435 Y HN 0.644 nan 8.280 nan 0.000 0.468 436 L N 3.864 125.043 121.223 -0.074 0.000 2.361 436 L HA 0.385 4.736 4.340 0.019 0.000 0.278 436 L C -0.383 176.243 176.870 -0.406 0.000 1.113 436 L CA -0.241 54.425 54.840 -0.290 0.000 0.849 436 L CB 0.187 42.111 42.059 -0.225 0.000 1.155 436 L HN 0.529 nan 8.230 nan 0.000 0.452 437 R N 3.440 123.584 120.500 -0.593 0.000 2.196 437 R HA 0.187 4.538 4.340 0.019 0.000 0.340 437 R C 1.064 177.214 176.300 -0.249 0.000 1.043 437 R CA 0.495 56.240 56.100 -0.593 0.000 0.883 437 R CB 0.597 30.502 30.300 -0.658 0.000 1.078 437 R HN 0.864 nan 8.270 nan 0.000 0.462 438 T N -0.781 113.738 114.554 -0.058 0.000 3.043 438 T HA 0.040 4.401 4.350 0.019 0.000 0.263 438 T C 1.520 176.267 174.700 0.077 0.000 1.094 438 T CA 0.683 62.805 62.100 0.037 0.000 1.127 438 T CB 0.190 69.168 68.868 0.182 0.000 0.905 438 T HN 0.779 nan 8.240 nan 0.000 0.490 439 G N 1.276 110.128 108.800 0.086 0.000 2.179 439 G HA2 -0.204 3.767 3.960 0.019 0.000 0.260 439 G HA3 -0.204 3.767 3.960 0.019 0.000 0.260 439 G C -0.316 174.663 174.900 0.133 0.000 0.977 439 G CA 0.185 45.351 45.100 0.110 0.000 0.641 439 G HN 0.612 nan 8.290 nan 0.000 0.533 440 D N 0.317 120.813 120.400 0.159 0.000 2.210 440 D HA 0.595 5.247 4.640 0.019 0.000 0.249 440 D C 0.677 177.047 176.300 0.117 0.000 1.062 440 D CA -0.145 53.949 54.000 0.157 0.000 0.891 440 D CB 1.535 42.464 40.800 0.214 0.000 1.186 440 D HN 0.237 nan 8.370 nan 0.000 0.432 441 L N 1.053 122.335 121.223 0.099 0.000 2.325 441 L HA 0.746 5.097 4.340 0.019 0.000 0.278 441 L C 0.900 177.812 176.870 0.070 0.000 1.023 441 L CA -0.369 54.521 54.840 0.082 0.000 0.811 441 L CB 1.867 43.980 42.059 0.090 0.000 1.249 441 L HN 0.489 nan 8.230 nan 0.000 0.431 442 G N 1.504 110.352 108.800 0.079 0.000 2.490 442 G HA2 0.582 4.553 3.960 0.019 0.000 0.308 442 G HA3 0.582 4.553 3.960 0.019 0.000 0.308 442 G C -1.924 173.103 174.900 0.211 0.000 1.286 442 G CA -0.504 44.651 45.100 0.090 0.000 0.825 442 G HN 0.508 nan 8.290 nan 0.000 0.479 443 F N -1.569 118.425 119.950 0.074 0.000 2.645 443 F HA 0.835 5.373 4.527 0.018 0.000 0.310 443 F C -1.383 174.523 175.800 0.177 0.000 1.102 443 F CA -1.509 56.554 58.000 0.105 0.000 0.952 443 F CB 1.437 40.488 39.000 0.085 0.000 1.326 443 F HN 0.439 nan 8.300 nan 0.000 0.456 444 L N 2.326 123.746 121.223 0.328 0.000 2.289 444 L HA 0.496 4.847 4.340 0.019 0.000 0.285 444 L C -1.203 175.866 176.870 0.331 0.000 1.049 444 L CA -0.644 54.322 54.840 0.210 0.000 0.804 444 L CB 1.424 43.568 42.059 0.142 0.000 1.195 444 L HN 0.853 nan 8.230 nan 0.000 0.428 445 H N 2.916 122.076 119.070 0.150 0.000 2.924 445 H HA 0.197 4.765 4.556 0.019 0.000 0.333 445 H C -0.711 174.607 175.328 -0.018 0.000 0.979 445 H CA -0.518 55.601 56.048 0.118 0.000 1.326 445 H CB 0.870 30.781 29.762 0.248 0.000 1.600 445 H HN 0.659 nan 8.280 nan 0.000 0.520 446 E N 3.642 123.532 120.200 -0.516 0.000 2.269 446 E HA -0.395 3.966 4.350 0.019 0.000 0.223 446 E C -0.098 176.371 176.600 -0.219 0.000 1.244 446 E CA 0.661 56.837 56.400 -0.374 0.000 0.713 446 E CB -1.136 28.381 29.700 -0.305 0.000 1.178 446 E HN 0.891 nan 8.360 nan 0.000 0.370 447 N N -0.090 118.428 118.700 -0.303 0.000 2.714 447 N HA -0.206 4.546 4.740 0.019 0.000 0.250 447 N C -1.139 174.312 175.510 -0.098 0.000 1.117 447 N CA 2.038 54.972 53.050 -0.193 0.000 0.719 447 N CB -0.249 38.156 38.487 -0.136 0.000 1.081 447 N HN 0.608 nan 8.380 nan 0.000 0.557 448 E N -0.350 119.820 120.200 -0.051 0.000 2.256 448 E HA 0.420 4.781 4.350 0.019 0.000 0.267 448 E C -0.802 175.717 176.600 -0.135 0.000 0.892 448 E CA -1.130 55.215 56.400 -0.091 0.000 0.775 448 E CB 1.731 31.374 29.700 -0.095 0.000 1.207 448 E HN 0.155 nan 8.360 nan 0.000 0.420 449 L N 2.804 123.853 121.223 -0.289 0.000 2.275 449 L HA 0.306 4.657 4.340 0.019 0.000 0.288 449 L C -1.611 174.899 176.870 -0.599 0.000 1.046 449 L CA -0.199 54.450 54.840 -0.318 0.000 0.805 449 L CB 0.140 42.043 42.059 -0.260 0.000 1.193 449 L HN 0.427 nan 8.230 nan 0.000 0.426 450 Y N 4.644 124.601 120.300 -0.572 0.000 2.402 450 Y HA 0.447 5.008 4.550 0.018 0.000 0.332 450 Y C -0.019 175.590 175.900 -0.486 0.000 0.960 450 Y CA -0.842 56.870 58.100 -0.647 0.000 1.228 450 Y CB 1.428 39.154 38.460 -1.223 0.000 1.120 450 Y HN 0.291 nan 8.280 nan 0.000 0.491 451 V N 3.282 123.078 119.914 -0.196 0.000 2.508 451 V HA 0.052 4.184 4.120 0.019 0.000 0.281 451 V C 0.886 177.012 176.094 0.053 0.000 1.041 451 V CA 0.509 62.747 62.300 -0.103 0.000 1.016 451 V CB 1.028 32.786 31.823 -0.108 0.000 0.984 451 V HN 0.990 nan 8.190 nan 0.000 0.478 452 T N 0.586 115.209 114.554 0.116 0.000 2.990 452 T HA 0.552 4.914 4.350 0.019 0.000 0.249 452 T C 0.719 175.532 174.700 0.189 0.000 1.039 452 T CA 0.465 62.683 62.100 0.198 0.000 1.036 452 T CB 0.733 69.759 68.868 0.262 0.000 0.994 452 T HN 1.215 nan 8.240 nan 0.000 0.489 453 G N 0.623 109.521 108.800 0.164 0.000 2.344 453 G HA2 0.435 4.407 3.960 0.019 0.000 0.282 453 G HA3 0.435 4.407 3.960 0.019 0.000 0.282 453 G C -1.970 173.019 174.900 0.150 0.000 1.281 453 G CA -1.128 44.079 45.100 0.179 0.000 0.877 453 G HN 0.250 nan 8.290 nan 0.000 0.494 454 R N -0.396 120.187 120.500 0.138 0.000 2.664 454 R HA 0.572 4.923 4.340 0.019 0.000 0.286 454 R C 1.476 177.841 176.300 0.109 0.000 0.967 454 R CA -0.919 55.251 56.100 0.117 0.000 0.933 454 R CB 1.698 32.053 30.300 0.091 0.000 1.146 454 R HN 0.500 nan 8.270 nan 0.000 0.468 455 I N 1.141 121.774 120.570 0.104 0.000 2.163 455 I HA -0.246 3.935 4.170 0.019 0.000 0.243 455 I C 0.756 176.929 176.117 0.093 0.000 1.085 455 I CA 1.641 62.999 61.300 0.096 0.000 1.347 455 I CB -0.057 38.002 38.000 0.098 0.000 1.044 455 I HN 0.195 nan 8.210 nan 0.000 0.408 456 K N 1.874 122.325 120.400 0.085 0.000 2.234 456 K HA 0.070 4.401 4.320 0.019 0.000 0.282 456 K C -0.252 176.381 176.600 0.055 0.000 1.039 456 K CA -0.416 55.913 56.287 0.071 0.000 0.928 456 K CB 0.681 33.218 32.500 0.063 0.000 1.039 456 K HN 0.067 nan 8.250 nan 0.000 0.470 457 D N 3.143 123.579 120.400 0.060 0.000 2.531 457 D HA -0.111 4.540 4.640 0.019 0.000 0.239 457 D C 0.975 177.260 176.300 -0.025 0.000 1.144 457 D CA 0.056 54.087 54.000 0.051 0.000 0.869 457 D CB 0.875 41.727 40.800 0.086 0.000 1.160 457 D HN 0.328 nan 8.370 nan 0.000 0.484 458 L N 5.542 126.630 121.223 -0.226 0.000 2.141 458 L HA -0.117 4.234 4.340 0.019 0.000 0.209 458 L C 2.113 178.942 176.870 -0.068 0.000 1.094 458 L CA 1.286 55.958 54.840 -0.281 0.000 0.763 458 L CB -0.153 41.377 42.059 -0.881 0.000 0.908 458 L HN 0.594 nan 8.230 nan 0.000 0.437 459 I N -0.927 119.614 120.570 -0.047 0.000 2.286 459 I HA -0.297 3.884 4.170 0.019 0.000 0.248 459 I C 2.129 178.315 176.117 0.114 0.000 1.115 459 I CA 0.778 62.123 61.300 0.074 0.000 1.392 459 I CB -0.283 37.792 38.000 0.126 0.000 1.065 459 I HN 0.222 nan 8.210 nan 0.000 0.418 460 I N 0.298 120.916 120.570 0.080 0.000 2.252 460 I HA -0.245 3.937 4.170 0.019 0.000 0.245 460 I C 2.523 178.669 176.117 0.050 0.000 1.102 460 I CA 1.503 62.840 61.300 0.061 0.000 1.385 460 I CB -0.997 37.030 38.000 0.046 0.000 1.064 460 I HN 0.153 nan 8.210 nan 0.000 0.414 461 I N 0.238 120.851 120.570 0.071 0.000 2.179 461 I HA -0.287 3.894 4.170 0.019 0.000 0.242 461 I C 2.642 178.767 176.117 0.014 0.000 1.088 461 I CA 1.467 62.791 61.300 0.040 0.000 1.357 461 I CB -1.618 36.431 38.000 0.080 0.000 1.051 461 I HN 0.146 nan 8.210 nan 0.000 0.409 462 Y N 1.284 121.586 120.300 0.003 0.000 2.207 462 Y HA -0.177 4.385 4.550 0.020 0.000 0.287 462 Y C 2.665 178.519 175.900 -0.076 0.000 1.156 462 Y CA 1.574 59.721 58.100 0.079 0.000 1.182 462 Y CB -1.170 37.413 38.460 0.206 0.000 0.979 462 Y HN 0.181 nan 8.280 nan 0.000 0.521 463 G N 0.110 108.968 108.800 0.097 0.000 2.404 463 G HA2 -0.283 3.688 3.960 0.019 0.000 0.215 463 G HA3 -0.283 3.688 3.960 0.019 0.000 0.215 463 G C 1.611 176.437 174.900 -0.123 0.000 1.174 463 G CA 1.128 46.246 45.100 0.030 0.000 0.780 463 G HN 0.515 nan 8.290 nan 0.000 0.537 464 K N 0.301 120.589 120.400 -0.188 0.000 2.217 464 K HA 0.095 4.427 4.320 0.019 0.000 0.202 464 K C 1.636 177.853 176.600 -0.638 0.000 1.051 464 K CA 1.432 57.531 56.287 -0.312 0.000 0.952 464 K CB -0.344 32.040 32.500 -0.192 0.000 0.736 464 K HN 0.324 nan 8.250 nan 0.000 0.453 465 N N 0.308 118.616 118.700 -0.654 0.000 2.461 465 N HA -0.012 4.739 4.740 0.019 0.000 0.188 465 N C -0.641 174.385 175.510 -0.807 0.000 1.134 465 N CA 0.135 52.656 53.050 -0.881 0.000 0.878 465 N CB 0.090 37.823 38.487 -1.258 0.000 0.972 465 N HN 0.265 nan 8.380 nan 0.000 0.456 466 H N -2.291 116.592 119.070 -0.311 0.000 2.899 466 H HA -0.195 4.372 4.556 0.019 0.000 0.282 466 H C 0.142 175.427 175.328 -0.072 0.000 1.198 466 H CA 0.624 56.582 56.048 -0.151 0.000 1.140 466 H CB -2.046 27.642 29.762 -0.122 0.000 1.317 466 H HN 0.409 nan 8.280 nan 0.000 0.375 467 Y N -0.035 120.257 120.300 -0.014 0.000 2.181 467 Y HA -0.091 4.471 4.550 0.019 0.000 0.288 467 Y C -0.042 175.839 175.900 -0.032 0.000 1.146 467 Y CA 1.240 59.292 58.100 -0.080 0.000 1.164 467 Y CB -1.584 36.796 38.460 -0.132 0.000 0.982 467 Y HN 0.331 nan 8.280 nan 0.000 0.515 468 P HA -0.149 nan 4.420 nan 0.000 0.214 468 P C 1.330 178.706 177.300 0.126 0.000 1.162 468 P CA 1.894 65.104 63.100 0.182 0.000 0.879 468 P CB 0.006 31.836 31.700 0.217 0.000 0.786 469 Q N -0.502 119.372 119.800 0.124 0.000 2.124 469 Q HA -0.157 4.194 4.340 0.019 0.000 0.202 469 Q C 1.780 177.845 176.000 0.109 0.000 0.977 469 Q CA 1.564 57.429 55.803 0.104 0.000 0.850 469 Q CB -1.090 27.689 28.738 0.068 0.000 0.901 469 Q HN 0.295 nan 8.270 nan 0.000 0.429 470 D N -0.266 120.181 120.400 0.078 0.000 2.183 470 D HA -0.026 4.625 4.640 0.019 0.000 0.203 470 D C 1.754 178.088 176.300 0.056 0.000 0.969 470 D CA 0.648 54.706 54.000 0.096 0.000 0.842 470 D CB 0.005 40.887 40.800 0.136 0.000 0.957 470 D HN 0.255 nan 8.370 nan 0.000 0.484 471 I N 1.038 121.495 120.570 -0.187 0.000 2.252 471 I HA -0.214 3.967 4.170 0.019 0.000 0.245 471 I C 2.136 178.290 176.117 0.062 0.000 1.102 471 I CA 1.051 62.236 61.300 -0.193 0.000 1.385 471 I CB -0.133 37.743 38.000 -0.206 0.000 1.064 471 I HN -0.048 nan 8.210 nan 0.000 0.414 472 E N 0.457 120.715 120.200 0.096 0.000 2.077 472 E HA -0.261 4.100 4.350 0.019 0.000 0.193 472 E C 2.055 178.757 176.600 0.170 0.000 0.989 472 E CA 1.427 57.900 56.400 0.122 0.000 0.800 472 E CB -0.224 29.550 29.700 0.123 0.000 0.746 472 E HN 0.417 nan 8.360 nan 0.000 0.452 473 F N 1.583 121.586 119.950 0.089 0.000 2.095 473 F HA -0.256 4.282 4.527 0.019 0.000 0.298 473 F C 2.397 178.310 175.800 0.188 0.000 1.104 473 F CA 1.545 59.624 58.000 0.132 0.000 1.232 473 F CB -0.174 38.833 39.000 0.012 0.000 0.987 473 F HN -0.133 nan 8.300 nan 0.000 0.475 474 S N 0.925 116.842 115.700 0.361 0.000 2.359 474 S HA -0.143 4.339 4.470 0.019 0.000 0.224 474 S C 1.152 175.817 174.600 0.109 0.000 1.035 474 S CA 0.918 59.273 58.200 0.258 0.000 1.018 474 S CB -0.593 62.827 63.200 0.365 0.000 0.876 474 S HN 0.182 nan 8.310 nan 0.000 0.448 478 S N 1.060 116.776 115.700 0.027 0.000 2.713 478 S HA 0.332 4.814 4.470 0.019 0.000 0.283 478 S C -1.956 172.741 174.600 0.162 0.000 1.161 478 S CA -1.183 57.071 58.200 0.090 0.000 0.999 478 S CB 2.711 65.957 63.200 0.077 0.000 1.039 478 S HN -0.229 nan 8.310 nan 0.000 0.548 479 P HA 0.029 nan 4.420 nan 0.000 0.225 479 P C 1.070 178.404 177.300 0.058 0.000 1.148 479 P CA 0.466 63.658 63.100 0.153 0.000 0.779 479 P CB -0.120 31.656 31.700 0.128 0.000 0.780 480 L N -0.304 120.944 121.223 0.042 0.000 2.187 480 L HA -0.198 4.153 4.340 0.019 0.000 0.213 480 L C 2.585 179.424 176.870 -0.052 0.000 1.100 480 L CA 1.641 56.481 54.840 0.000 0.000 0.765 480 L CB -1.919 40.147 42.059 0.013 0.000 0.904 480 L HN 0.292 nan 8.230 nan 0.000 0.437 481 H N -1.728 117.266 119.070 -0.127 0.000 2.489 481 H HA -0.166 4.401 4.556 0.019 0.000 0.295 481 H C 1.558 176.773 175.328 -0.189 0.000 1.082 481 H CA 1.456 57.391 56.048 -0.188 0.000 1.295 481 H CB -0.550 29.043 29.762 -0.282 0.000 1.380 481 H HN 0.471 nan 8.280 nan 0.000 0.548 482 H N 1.072 119.745 119.070 -0.662 0.000 2.518 482 H HA -0.028 4.539 4.556 0.018 0.000 0.289 482 H C 2.018 177.224 175.328 -0.203 0.000 1.051 482 H CA 1.479 57.249 56.048 -0.463 0.000 1.280 482 H CB 0.280 29.809 29.762 -0.387 0.000 1.380 482 H HN 0.527 nan 8.280 nan 0.000 0.566 483 V N -2.347 117.535 119.914 -0.053 0.000 3.427 483 V HA 0.298 4.429 4.120 0.019 0.000 0.305 483 V C 0.521 176.595 176.094 -0.034 0.000 1.412 483 V CA -0.068 62.212 62.300 -0.034 0.000 1.086 483 V CB -0.161 31.638 31.823 -0.040 0.000 0.964 483 V HN -0.037 nan 8.190 nan 0.000 0.439 484 L N -0.078 121.124 121.223 -0.034 0.000 2.286 484 L HA 0.919 5.270 4.340 0.019 0.000 0.265 484 L C 1.103 177.971 176.870 -0.003 0.000 1.012 484 L CA -0.188 54.644 54.840 -0.014 0.000 0.818 484 L CB 1.524 43.582 42.059 -0.002 0.000 1.337 484 L HN 0.190 nan 8.230 nan 0.000 0.438 485 G N -0.180 108.622 108.800 0.002 0.000 3.434 485 G HA2 0.269 4.241 3.960 0.019 0.000 0.192 485 G HA3 0.269 4.241 3.960 0.019 0.000 0.192 485 G C -0.283 174.620 174.900 0.005 0.000 1.704 485 G CA -0.296 44.806 45.100 0.004 0.000 0.936 485 G HN 0.304 nan 8.290 nan 0.000 0.623 486 K N -0.367 120.035 120.400 0.004 0.000 2.107 486 K HA 0.477 4.808 4.320 0.019 0.000 0.251 486 K C 0.006 176.627 176.600 0.035 0.000 1.012 486 K CA -0.270 56.022 56.287 0.008 0.000 0.920 486 K CB 1.122 33.619 32.500 -0.005 0.000 1.033 486 K HN 0.718 nan 8.250 nan 0.000 0.478 487 C N -2.105 117.225 119.300 0.049 0.000 3.171 487 C HA 0.945 5.416 4.460 0.019 0.000 0.308 487 C C -0.920 174.139 174.990 0.116 0.000 1.334 487 C CA -0.937 58.130 59.018 0.081 0.000 1.473 487 C CB 1.263 29.043 27.740 0.066 0.000 1.866 487 C HN 0.792 nan 8.230 nan 0.000 0.465 488 A N 0.636 123.554 122.820 0.164 0.000 2.547 488 A HA 0.988 5.319 4.320 0.019 0.000 0.297 488 A C -0.724 177.008 177.584 0.247 0.000 1.056 488 A CA 0.226 52.405 52.037 0.236 0.000 0.688 488 A CB 1.212 20.401 19.000 0.315 0.000 1.282 488 A HN 2.645 nan 8.150 nan 0.000 0.400 489 A N 1.065 124.037 122.820 0.253 0.000 2.386 489 A HA 1.023 5.355 4.320 0.019 0.000 0.311 489 A C -0.790 176.961 177.584 0.279 0.000 1.068 489 A CA -0.477 51.628 52.037 0.114 0.000 0.743 489 A CB 0.631 19.664 19.000 0.056 0.000 1.258 489 A HN 2.040 nan 8.150 nan 0.000 0.429 490 F N -0.736 119.268 119.950 0.088 0.000 2.770 490 F HA 0.665 5.202 4.527 0.016 0.000 0.313 490 F C -1.392 174.435 175.800 0.045 0.000 1.154 490 F CA -1.244 56.804 58.000 0.079 0.000 0.923 490 F CB 0.957 40.001 39.000 0.074 0.000 1.301 490 F HN 0.345 nan 8.300 nan 0.000 0.449 491 V N 3.269 123.295 119.914 0.187 0.000 2.435 491 V HA 0.509 4.640 4.120 0.019 0.000 0.290 491 V C -0.421 175.792 176.094 0.198 0.000 1.030 491 V CA -0.614 61.710 62.300 0.041 0.000 0.881 491 V CB 1.505 33.200 31.823 -0.212 0.000 0.983 491 V HN 0.527 nan 8.190 nan 0.000 0.445 492 I N 3.876 124.539 120.570 0.155 0.000 2.412 492 I HA 0.411 4.592 4.170 0.019 0.000 0.296 492 I C 0.076 176.208 176.117 0.025 0.000 0.987 492 I CA -0.440 60.941 61.300 0.135 0.000 1.180 492 I CB 1.602 39.679 38.000 0.129 0.000 1.340 492 I HN 0.714 nan 8.210 nan 0.000 0.455 493 Q N 5.257 125.015 119.800 -0.069 0.000 2.278 493 Q HA 0.355 4.706 4.340 0.019 0.000 0.257 493 Q C -0.810 175.020 176.000 -0.283 0.000 0.928 493 Q CA -0.294 55.288 55.803 -0.367 0.000 0.932 493 Q CB 1.234 29.663 28.738 -0.515 0.000 1.221 493 Q HN 0.664 nan 8.270 nan 0.000 0.434 494 E N 4.718 124.727 120.200 -0.317 0.000 2.409 494 E HA 0.055 4.417 4.350 0.019 0.000 0.259 494 E C -1.313 175.105 176.600 -0.302 0.000 0.932 494 E CA -0.430 55.827 56.400 -0.239 0.000 0.809 494 E CB 0.682 30.295 29.700 -0.144 0.000 1.341 494 E HN 0.743 nan 8.360 nan 0.000 0.405 495 E N 6.351 126.306 120.200 -0.408 0.000 1.626 495 E HA -0.315 4.046 4.350 0.019 0.000 0.273 495 E C -0.570 175.611 176.600 -0.698 0.000 1.490 495 E CA 1.392 57.352 56.400 -0.733 0.000 0.961 495 E CB -1.132 28.240 29.700 -0.548 0.000 0.824 495 E HN 0.955 nan 8.360 nan 0.000 0.316 496 H N -0.701 118.163 119.070 -0.344 0.000 3.641 496 H HA -0.171 4.396 4.556 0.019 0.000 0.193 496 H C -0.336 174.857 175.328 -0.226 0.000 1.013 496 H CA 1.842 57.683 56.048 -0.345 0.000 1.212 496 H CB -1.516 27.905 29.762 -0.568 0.000 1.089 496 H HN 0.806 nan 8.280 nan 0.000 0.339 497 E N -0.359 119.713 120.200 -0.213 0.000 2.393 497 E HA 0.580 4.941 4.350 0.019 0.000 0.273 497 E C -0.969 175.443 176.600 -0.313 0.000 0.918 497 E CA -0.871 55.438 56.400 -0.152 0.000 0.773 497 E CB 2.024 31.670 29.700 -0.089 0.000 1.275 497 E HN 0.025 nan 8.360 nan 0.000 0.451 498 Y N 0.697 120.953 120.300 -0.074 0.000 2.387 498 Y HA 0.377 4.939 4.550 0.020 0.000 0.336 498 Y C -0.069 175.742 175.900 -0.150 0.000 1.067 498 Y CA -0.644 57.403 58.100 -0.088 0.000 1.114 498 Y CB 1.726 40.147 38.460 -0.065 0.000 1.208 498 Y HN 0.140 nan 8.280 nan 0.000 0.458 499 K N 3.736 124.164 120.400 0.047 0.000 2.545 499 K HA 0.313 4.645 4.320 0.019 0.000 0.252 499 K C -1.571 175.134 176.600 0.175 0.000 0.948 499 K CA -1.027 55.306 56.287 0.077 0.000 0.827 499 K CB 2.229 34.744 32.500 0.025 0.000 1.128 499 K HN 0.417 nan 8.250 nan 0.000 0.429 500 L N 2.527 123.972 121.223 0.370 0.000 2.462 500 L HA 0.162 4.514 4.340 0.019 0.000 0.272 500 L C -0.750 176.114 176.870 -0.010 0.000 1.166 500 L CA 1.199 56.078 54.840 0.065 0.000 0.880 500 L CB 0.524 42.597 42.059 0.024 0.000 1.142 500 L HN 0.571 nan 8.230 nan 0.000 0.473 501 T N 4.847 119.264 114.554 -0.227 0.000 2.848 501 T HA 0.686 5.047 4.350 0.019 0.000 0.285 501 T C -0.337 174.096 174.700 -0.446 0.000 0.995 501 T CA -0.438 61.451 62.100 -0.352 0.000 0.970 501 T CB 1.633 70.132 68.868 -0.615 0.000 0.976 501 T HN 0.413 nan 8.240 nan 0.000 0.441 505 E N 1.264 121.496 120.200 0.054 0.000 2.373 505 E HA 0.418 4.780 4.350 0.019 0.000 0.267 505 E C -0.050 176.556 176.600 0.011 0.000 1.032 505 E CA -0.241 56.178 56.400 0.031 0.000 0.889 505 E CB 0.971 30.681 29.700 0.017 0.000 0.984 505 E HN 0.596 nan 8.360 nan 0.000 0.425 506 V N 0.137 120.047 119.914 -0.005 0.000 2.555 506 V HA 0.248 4.380 4.120 0.019 0.000 0.302 506 V C 0.723 176.801 176.094 -0.026 0.000 1.038 506 V CA -0.855 61.431 62.300 -0.022 0.000 0.887 506 V CB 1.787 33.587 31.823 -0.039 0.000 0.991 506 V HN 0.624 nan 8.190 nan 0.000 0.434 507 K N 1.727 122.115 120.400 -0.019 0.000 2.032 507 K HA -0.095 4.236 4.320 0.019 0.000 0.209 507 K C 0.849 177.443 176.600 -0.011 0.000 1.048 507 K CA 1.756 58.037 56.287 -0.010 0.000 0.927 507 K CB -0.054 32.445 32.500 -0.001 0.000 0.712 507 K HN 0.763 nan 8.250 nan 0.000 0.441 508 N N 0.883 119.578 118.700 -0.009 0.000 2.546 508 N HA 0.028 4.779 4.740 0.019 0.000 0.238 508 N C 0.316 175.793 175.510 -0.055 0.000 0.984 508 N CA -0.281 52.778 53.050 0.015 0.000 0.935 508 N CB 0.796 39.322 38.487 0.064 0.000 1.122 508 N HN 0.129 nan 8.380 nan 0.000 0.510 509 R N 2.155 122.531 120.500 -0.207 0.000 2.316 509 R HA 0.053 4.404 4.340 0.019 0.000 0.202 509 R C -0.228 175.807 176.300 -0.442 0.000 1.029 509 R CA 0.524 56.413 56.100 -0.352 0.000 1.018 509 R CB -0.198 29.822 30.300 -0.467 0.000 0.888 509 R HN 0.181 nan 8.270 nan 0.000 0.471 513 D N -0.256 120.162 120.400 0.030 0.000 2.144 513 D HA -0.083 4.568 4.640 0.019 0.000 0.199 513 D C 2.041 178.356 176.300 0.024 0.000 0.984 513 D CA 1.121 55.146 54.000 0.042 0.000 0.834 513 D CB -0.004 40.830 40.800 0.057 0.000 0.955 513 D HN 0.270 nan 8.370 nan 0.000 0.465 514 V N 1.319 121.238 119.914 0.009 0.000 2.358 514 V HA -0.215 3.917 4.120 0.019 0.000 0.246 514 V C 2.520 178.593 176.094 -0.034 0.000 1.047 514 V CA 1.755 64.053 62.300 -0.004 0.000 1.035 514 V CB -0.757 31.062 31.823 -0.006 0.000 0.658 514 V HN 0.184 nan 8.190 nan 0.000 0.452 515 A N -0.922 121.869 122.820 -0.048 0.000 1.933 515 A HA -0.266 4.065 4.320 0.019 0.000 0.218 515 A C 2.183 179.667 177.584 -0.166 0.000 1.175 515 A CA 1.823 53.810 52.037 -0.083 0.000 0.628 515 A CB -0.440 18.521 19.000 -0.064 0.000 0.814 515 A HN 0.621 nan 8.150 nan 0.000 0.444 516 Q N -0.381 119.305 119.800 -0.190 0.000 2.030 516 Q HA -0.211 4.140 4.340 0.019 0.000 0.204 516 Q C 1.655 177.345 176.000 -0.518 0.000 0.986 516 Q CA 1.606 57.152 55.803 -0.429 0.000 0.843 516 Q CB -0.301 28.288 28.738 -0.249 0.000 0.904 516 Q HN 0.584 nan 8.270 nan 0.000 0.420 517 D N 0.347 120.686 120.400 -0.103 0.000 2.116 517 D HA -0.155 4.496 4.640 0.019 0.000 0.193 517 D C 1.617 177.902 176.300 -0.026 0.000 0.998 517 D CA 0.981 55.033 54.000 0.085 0.000 0.836 517 D CB -0.411 40.460 40.800 0.118 0.000 0.951 517 D HN 0.181 nan 8.370 nan 0.000 0.449 518 N N 0.308 118.959 118.700 -0.080 0.000 2.104 518 N HA -0.129 4.622 4.740 0.019 0.000 0.190 518 N C 1.862 177.299 175.510 -0.122 0.000 1.024 518 N CA 0.370 53.371 53.050 -0.080 0.000 0.853 518 N CB -0.511 37.934 38.487 -0.070 0.000 1.008 518 N HN 0.172 nan 8.380 nan 0.000 0.424 519 L N 0.432 121.523 121.223 -0.219 0.000 2.017 519 L HA -0.059 4.292 4.340 0.019 0.000 0.208 519 L C 1.806 178.537 176.870 -0.231 0.000 1.073 519 L CA 1.507 56.197 54.840 -0.249 0.000 0.745 519 L CB -0.938 40.908 42.059 -0.355 0.000 0.894 519 L HN -0.065 nan 8.230 nan 0.000 0.432 520 F N 0.540 120.353 119.950 -0.228 0.000 2.095 520 F HA -0.224 4.312 4.527 0.015 0.000 0.298 520 F C 2.448 177.950 175.800 -0.497 0.000 1.104 520 F CA 1.474 59.173 58.000 -0.502 0.000 1.232 520 F CB -1.439 37.049 39.000 -0.852 0.000 0.987 520 F HN 0.264 nan 8.300 nan 0.000 0.475 521 N N 0.337 118.967 118.700 -0.116 0.000 2.166 521 N HA -0.157 4.594 4.740 0.019 0.000 0.186 521 N C 1.769 177.290 175.510 0.018 0.000 1.019 521 N CA 1.316 54.344 53.050 -0.036 0.000 0.856 521 N CB -0.541 37.938 38.487 -0.013 0.000 0.993 521 N HN 0.432 nan 8.380 nan 0.000 0.426 522 E N 0.507 120.698 120.200 -0.015 0.000 2.106 522 E HA -0.031 4.331 4.350 0.019 0.000 0.192 522 E C 1.993 178.605 176.600 0.020 0.000 0.984 522 E CA 0.531 56.937 56.400 0.009 0.000 0.806 522 E CB -0.031 29.664 29.700 -0.009 0.000 0.750 522 E HN 0.331 nan 8.360 nan 0.000 0.458 523 I N 0.309 120.875 120.570 -0.008 0.000 2.179 523 I HA -0.252 3.930 4.170 0.019 0.000 0.242 523 I C 2.207 178.322 176.117 -0.002 0.000 1.088 523 I CA 0.928 62.224 61.300 -0.006 0.000 1.357 523 I CB -0.214 37.777 38.000 -0.015 0.000 1.051 523 I HN 0.085 nan 8.210 nan 0.000 0.409 524 F N 1.717 121.580 119.950 -0.145 0.000 2.095 524 F HA -0.305 4.233 4.527 0.018 0.000 0.298 524 F C 2.633 178.407 175.800 -0.044 0.000 1.104 524 F CA 2.224 60.155 58.000 -0.115 0.000 1.232 524 F CB -0.212 38.715 39.000 -0.122 0.000 0.987 524 F HN 0.074 nan 8.300 nan 0.000 0.475 525 E N 0.121 120.421 120.200 0.167 0.000 2.077 525 E HA -0.272 4.090 4.350 0.019 0.000 0.193 525 E C 2.227 178.877 176.600 0.084 0.000 0.989 525 E CA 1.387 57.855 56.400 0.113 0.000 0.800 525 E CB -0.370 29.390 29.700 0.101 0.000 0.746 525 E HN 0.454 nan 8.360 nan 0.000 0.452 526 L N 0.557 121.813 121.223 0.055 0.000 2.012 526 L HA -0.172 4.179 4.340 0.019 0.000 0.210 526 L C 2.310 179.197 176.870 0.028 0.000 1.073 526 L CA 1.503 56.374 54.840 0.053 0.000 0.748 526 L CB -0.466 41.625 42.059 0.054 0.000 0.891 526 L HN 0.052 nan 8.230 nan 0.000 0.431 527 V N -1.263 118.637 119.914 -0.024 0.000 2.427 527 V HA -0.298 3.833 4.120 0.019 0.000 0.248 527 V C 2.242 178.268 176.094 -0.113 0.000 1.051 527 V CA 1.847 64.134 62.300 -0.021 0.000 1.048 527 V CB -0.976 30.762 31.823 -0.142 0.000 0.666 527 V HN 0.605 nan 8.190 nan 0.000 0.456 528 Y N 1.280 121.378 120.300 -0.336 0.000 2.128 528 Y HA -0.226 4.335 4.550 0.019 0.000 0.284 528 Y C 2.663 178.456 175.900 -0.179 0.000 1.154 528 Y CA 2.084 59.993 58.100 -0.319 0.000 1.149 528 Y CB 0.013 38.270 38.460 -0.339 0.000 0.976 528 Y HN 0.281 nan 8.280 nan 0.000 0.505 529 E N -0.226 120.005 120.200 0.052 0.000 2.072 529 E HA -0.172 4.189 4.350 0.019 0.000 0.191 529 E C 1.679 178.143 176.600 -0.228 0.000 0.985 529 E CA 1.249 57.641 56.400 -0.013 0.000 0.801 529 E CB -0.314 29.458 29.700 0.119 0.000 0.750 529 E HN 0.529 nan 8.360 nan 0.000 0.452 530 N N -0.097 118.449 118.700 -0.258 0.000 2.376 530 N HA -0.051 4.701 4.740 0.019 0.000 0.177 530 N C 1.147 176.156 175.510 -0.834 0.000 1.024 530 N CA 0.879 53.622 53.050 -0.511 0.000 0.893 530 N CB 0.127 38.307 38.487 -0.511 0.000 0.980 530 N HN 0.307 nan 8.380 nan 0.000 0.439 531 H N -1.056 117.851 119.070 -0.272 0.000 3.398 531 H HA 0.211 4.779 4.556 0.019 0.000 0.260 531 H C -0.129 174.948 175.328 -0.418 0.000 1.189 531 H CA 0.002 55.870 56.048 -0.301 0.000 1.145 531 H CB 0.832 30.433 29.762 -0.267 0.000 1.599 531 H HN -0.066 nan 8.280 nan 0.000 0.615 532 Q N 0.725 120.250 119.800 -0.459 0.000 2.453 532 Q HA -0.152 4.199 4.340 0.019 0.000 0.294 532 Q C -0.844 174.880 176.000 -0.460 0.000 1.295 532 Q CA 0.497 55.955 55.803 -0.576 0.000 0.853 532 Q CB -1.972 26.509 28.738 -0.429 0.000 1.193 532 Q HN 0.454 nan 8.270 nan 0.000 0.461 533 L N -0.409 120.555 121.223 -0.432 0.000 2.333 533 L HA 0.617 4.968 4.340 0.019 0.000 0.263 533 L C 0.040 176.654 176.870 -0.426 0.000 1.014 533 L CA -1.112 53.505 54.840 -0.372 0.000 0.820 533 L CB 2.030 43.859 42.059 -0.384 0.000 1.352 533 L HN -0.051 nan 8.230 nan 0.000 0.421 534 E N 1.014 120.956 120.200 -0.430 0.000 2.129 534 E HA 0.353 4.714 4.350 0.019 0.000 0.268 534 E C -0.971 175.270 176.600 -0.598 0.000 0.900 534 E CA -0.524 55.487 56.400 -0.649 0.000 0.755 534 E CB 1.900 31.251 29.700 -0.583 0.000 1.117 534 E HN 0.140 nan 8.360 nan 0.000 0.410 535 V N 4.647 124.263 119.914 -0.496 0.000 2.529 535 V HA -0.038 4.094 4.120 0.019 0.000 0.292 535 V C 0.894 177.078 176.094 0.149 0.000 1.028 535 V CA 0.193 62.411 62.300 -0.137 0.000 1.074 535 V CB 0.308 32.136 31.823 0.010 0.000 0.958 535 V HN 0.825 nan 8.190 nan 0.000 0.481 536 H N 1.888 121.148 119.070 0.316 0.000 2.516 536 H HA 0.191 4.758 4.556 0.018 0.000 0.284 536 H C 0.415 175.896 175.328 0.255 0.000 0.999 536 H CA 0.558 56.781 56.048 0.291 0.000 1.303 536 H CB 0.952 30.808 29.762 0.156 0.000 1.452 536 H HN 0.591 nan 8.280 nan 0.000 0.530 537 T N 1.881 116.642 114.554 0.345 0.000 2.971 537 T HA 0.532 4.893 4.350 0.019 0.000 0.304 537 T C -0.226 174.621 174.700 0.245 0.000 1.038 537 T CA -0.519 61.733 62.100 0.254 0.000 1.007 537 T CB 2.082 71.019 68.868 0.114 0.000 1.055 537 T HN -0.020 nan 8.240 nan 0.000 0.451 538 I N 2.510 123.250 120.570 0.283 0.000 2.498 538 I HA 0.606 4.787 4.170 0.019 0.000 0.290 538 I C -0.803 175.432 176.117 0.197 0.000 1.032 538 I CA -1.174 60.247 61.300 0.201 0.000 1.073 538 I CB 2.149 40.277 38.000 0.213 0.000 1.251 538 I HN 0.269 nan 8.210 nan 0.000 0.426 539 V N 6.767 126.800 119.914 0.198 0.000 2.540 539 V HA 0.490 4.621 4.120 0.019 0.000 0.302 539 V C -0.188 176.039 176.094 0.221 0.000 1.035 539 V CA -0.591 61.833 62.300 0.208 0.000 0.873 539 V CB 2.064 33.989 31.823 0.169 0.000 0.992 539 V HN 0.471 nan 8.190 nan 0.000 0.428 540 L N 6.223 127.584 121.223 0.231 0.000 2.317 540 L HA 0.737 5.089 4.340 0.019 0.000 0.281 540 L C -0.362 176.576 176.870 0.113 0.000 1.024 540 L CA -0.499 54.438 54.840 0.161 0.000 0.810 540 L CB 1.643 43.787 42.059 0.143 0.000 1.240 540 L HN 0.695 nan 8.230 nan 0.000 0.427 541 I N 0.213 120.832 120.570 0.082 0.000 3.174 541 I HA 0.708 4.890 4.170 0.019 0.000 0.313 541 I C -2.785 173.344 176.117 0.019 0.000 1.155 541 I CA -2.801 58.535 61.300 0.059 0.000 0.977 541 I CB 2.303 40.358 38.000 0.091 0.000 1.248 541 I HN 0.233 nan 8.210 nan 0.000 0.453 542 P HA 0.221 nan 4.420 nan 0.000 0.272 542 P C -0.400 176.889 177.300 -0.019 0.000 1.230 542 P CA -0.339 62.739 63.100 -0.037 0.000 0.788 542 P CB 0.519 32.186 31.700 -0.054 0.000 0.949 543 L N 2.122 123.328 121.223 -0.028 0.000 2.529 543 L HA -0.133 4.218 4.340 0.019 0.000 0.287 543 L C 1.351 178.210 176.870 -0.019 0.000 1.241 543 L CA 0.570 55.399 54.840 -0.018 0.000 0.857 543 L CB -0.280 41.769 42.059 -0.016 0.000 1.113 543 L HN 0.548 nan 8.230 nan 0.000 0.504 544 K N 1.131 121.519 120.400 -0.021 0.000 3.349 544 K HA -0.204 4.127 4.320 0.019 0.000 0.310 544 K C -0.143 176.426 176.600 -0.051 0.000 1.267 544 K CA 1.049 57.317 56.287 -0.032 0.000 0.920 544 K CB -1.254 31.232 32.500 -0.023 0.000 1.240 544 K HN 0.723 nan 8.250 nan 0.000 0.453 548 H N 0.882 119.870 119.070 -0.137 0.000 3.001 548 H HA 0.509 5.076 4.556 0.018 0.000 0.334 548 H C -0.310 174.976 175.328 -0.071 0.000 1.034 548 H CA 1.866 57.862 56.048 -0.087 0.000 1.420 548 H CB 0.384 30.110 29.762 -0.060 0.000 1.405 548 H HN 0.526 nan 8.280 nan 0.000 0.593 549 T N 2.486 116.587 114.554 -0.753 0.000 2.907 549 T HA 0.158 4.519 4.350 0.019 0.000 0.344 549 T C 0.435 174.870 174.700 -0.442 0.000 1.675 549 T CA -0.154 61.631 62.100 -0.525 0.000 1.076 549 T CB 0.454 69.194 68.868 -0.212 0.000 1.483 549 T HN 0.790 nan 8.240 nan 0.000 0.487 550 T N -0.307 114.086 114.554 -0.267 0.000 3.105 550 T HA 0.383 4.744 4.350 0.019 0.000 0.253 550 T C 0.604 175.258 174.700 -0.077 0.000 1.047 550 T CA 0.005 62.018 62.100 -0.144 0.000 0.944 550 T CB 0.142 68.964 68.868 -0.077 0.000 1.016 550 T HN 0.482 nan 8.240 nan 0.000 0.544 551 S N 0.330 115.984 115.700 -0.076 0.000 2.498 551 S HA 0.579 5.060 4.470 0.019 0.000 0.324 551 S C 1.596 176.188 174.600 -0.014 0.000 1.071 551 S CA -0.315 57.866 58.200 -0.031 0.000 1.113 551 S CB 0.644 63.832 63.200 -0.021 0.000 0.976 551 S HN 0.405 nan 8.310 nan 0.000 0.462 552 G N 4.599 113.405 108.800 0.009 0.000 2.469 552 G HA2 -0.227 3.745 3.960 0.019 0.000 0.219 552 G HA3 -0.227 3.745 3.960 0.019 0.000 0.219 552 G C 1.313 176.241 174.900 0.047 0.000 1.150 552 G CA 0.964 46.086 45.100 0.037 0.000 0.763 552 G HN 0.745 nan 8.290 nan 0.000 0.561 553 K N -0.119 120.304 120.400 0.039 0.000 2.026 553 K HA -0.024 4.307 4.320 0.019 0.000 0.208 553 K C 2.400 179.023 176.600 0.038 0.000 1.048 553 K CA 1.083 57.395 56.287 0.042 0.000 0.929 553 K CB -0.222 32.299 32.500 0.034 0.000 0.713 553 K HN 0.197 nan 8.250 nan 0.000 0.439 554 I N 1.279 121.866 120.570 0.029 0.000 2.179 554 I HA -0.244 3.938 4.170 0.019 0.000 0.242 554 I C 2.475 178.632 176.117 0.066 0.000 1.088 554 I CA 1.425 62.748 61.300 0.039 0.000 1.357 554 I CB -0.980 37.029 38.000 0.015 0.000 1.051 554 I HN 0.225 nan 8.210 nan 0.000 0.409 555 R N 0.766 121.291 120.500 0.041 0.000 2.073 555 R HA -0.189 4.162 4.340 0.019 0.000 0.234 555 R C 2.527 178.904 176.300 0.130 0.000 1.134 555 R CA 1.563 57.698 56.100 0.057 0.000 0.952 555 R CB -0.171 30.142 30.300 0.021 0.000 0.850 555 R HN 0.205 nan 8.270 nan 0.000 0.433 556 R N 0.118 120.674 120.500 0.093 0.000 2.081 556 R HA -0.097 4.254 4.340 0.019 0.000 0.235 556 R C 1.746 177.998 176.300 -0.081 0.000 1.131 556 R CA 1.825 57.962 56.100 0.061 0.000 0.960 556 R CB -0.120 30.233 30.300 0.089 0.000 0.856 556 R HN 0.278 nan 8.270 nan 0.000 0.436 557 N N 0.151 118.838 118.700 -0.022 0.000 2.188 557 N HA -0.188 4.563 4.740 0.019 0.000 0.184 557 N C 1.434 176.928 175.510 -0.026 0.000 1.018 557 N CA 1.152 54.164 53.050 -0.063 0.000 0.858 557 N CB -0.411 38.070 38.487 -0.011 0.000 0.989 557 N HN 0.225 nan 8.380 nan 0.000 0.426 558 F N 1.410 121.341 119.950 -0.032 0.000 2.102 558 F HA -0.204 4.333 4.527 0.018 0.000 0.298 558 F C 2.235 178.099 175.800 0.107 0.000 1.105 558 F CA 1.232 59.284 58.000 0.087 0.000 1.239 558 F CB -0.360 38.697 39.000 0.094 0.000 0.991 558 F HN -0.013 nan 8.300 nan 0.000 0.474 559 C N 1.016 120.437 119.300 0.202 0.000 2.446 559 C HA -0.111 4.360 4.460 0.019 0.000 0.277 559 C C 2.853 177.721 174.990 -0.204 0.000 1.275 559 C CA 1.232 60.311 59.018 0.102 0.000 1.727 559 C CB -1.338 26.556 27.740 0.257 0.000 2.010 559 C HN 0.535 nan 8.230 nan 0.000 0.486 560 R N 1.614 121.754 120.500 -0.600 0.000 2.081 560 R HA -0.180 4.171 4.340 0.019 0.000 0.235 560 R C 2.246 178.351 176.300 -0.325 0.000 1.131 560 R CA 1.886 57.557 56.100 -0.715 0.000 0.960 560 R CB -0.366 29.447 30.300 -0.811 0.000 0.856 560 R HN 0.578 nan 8.270 nan 0.000 0.436 561 K N -0.719 119.478 120.400 -0.337 0.000 2.103 561 K HA -0.148 4.184 4.320 0.019 0.000 0.204 561 K C 1.207 177.512 176.600 -0.492 0.000 1.052 561 K CA 1.641 57.690 56.287 -0.397 0.000 0.945 561 K CB -0.006 32.212 32.500 -0.471 0.000 0.722 561 K HN 0.385 nan 8.250 nan 0.000 0.443 562 H N -0.553 118.296 119.070 -0.367 0.000 2.563 562 H HA 0.046 4.612 4.556 0.017 0.000 0.264 562 H C 1.359 176.597 175.328 -0.150 0.000 0.957 562 H CA 0.208 56.061 56.048 -0.325 0.000 1.173 562 H CB 0.518 29.930 29.762 -0.584 0.000 1.420 562 H HN 0.064 nan 8.280 nan 0.000 0.551 563 L N 0.073 121.294 121.223 -0.003 0.000 2.109 563 L HA -0.066 4.285 4.340 0.019 0.000 0.207 563 L C 1.859 178.739 176.870 0.016 0.000 1.086 563 L CA 1.121 55.998 54.840 0.061 0.000 0.760 563 L CB -0.411 41.744 42.059 0.160 0.000 0.910 563 L HN 0.259 nan 8.230 nan 0.000 0.437 564 L N -0.712 120.487 121.223 -0.040 0.000 2.056 564 L HA -0.153 4.199 4.340 0.019 0.000 0.207 564 L C 1.954 178.783 176.870 -0.068 0.000 1.078 564 L CA 1.654 56.460 54.840 -0.057 0.000 0.749 564 L CB -0.824 41.179 42.059 -0.093 0.000 0.901 564 L HN 0.247 nan 8.230 nan 0.000 0.433 565 D N 0.957 121.296 120.400 -0.101 0.000 2.123 565 D HA -0.089 4.562 4.640 0.019 0.000 0.196 565 D C 1.343 177.630 176.300 -0.022 0.000 0.992 565 D CA 2.132 56.087 54.000 -0.075 0.000 0.833 565 D CB -0.108 40.637 40.800 -0.091 0.000 0.954 565 D HN 0.324 nan 8.370 nan 0.000 0.455 566 K N -0.873 119.527 120.400 0.000 0.000 3.299 566 K HA -0.208 4.123 4.320 0.019 0.000 0.284 566 K C 1.101 177.720 176.600 0.032 0.000 1.235 566 K CA 1.546 57.845 56.287 0.020 0.000 0.833 566 K CB -3.297 29.210 32.500 0.012 0.000 1.330 566 K HN 0.358 nan 8.250 nan 0.000 0.510 567 T N -0.868 113.716 114.554 0.050 0.000 2.983 567 T HA 0.356 4.717 4.350 0.019 0.000 0.250 567 T C 0.989 175.719 174.700 0.050 0.000 1.037 567 T CA 1.012 63.148 62.100 0.061 0.000 1.142 567 T CB -0.386 68.551 68.868 0.116 0.000 0.876 567 T HN 1.403 nan 8.240 nan 0.000 0.455 568 L N 1.750 123.004 121.223 0.051 0.000 2.467 568 L HA 0.564 4.915 4.340 0.019 0.000 0.270 568 L C -2.744 174.159 176.870 0.055 0.000 1.205 568 L CA -2.414 52.455 54.840 0.048 0.000 0.828 568 L CB -1.492 40.608 42.059 0.068 0.000 1.101 568 L HN -0.078 nan 8.230 nan 0.000 0.479 569 P HA 0.391 nan 4.420 nan 0.000 0.271 569 P C -0.672 176.658 177.300 0.050 0.000 1.226 569 P CA 0.278 63.402 63.100 0.039 0.000 0.765 569 P CB 0.513 32.227 31.700 0.024 0.000 0.835 570 I N 3.228 123.828 120.570 0.050 0.000 2.406 570 I HA 0.124 4.305 4.170 0.019 0.000 0.290 570 I C 1.299 177.449 176.117 0.055 0.000 0.999 570 I CA -0.783 60.557 61.300 0.066 0.000 1.124 570 I CB 2.255 40.302 38.000 0.078 0.000 1.289 570 I HN 0.105 nan 8.210 nan 0.000 0.441 571 V N 5.415 125.364 119.914 0.058 0.000 2.379 571 V HA 0.165 4.296 4.120 0.019 0.000 0.243 571 V C 0.757 176.908 176.094 0.095 0.000 1.035 571 V CA 1.304 63.630 62.300 0.044 0.000 1.035 571 V CB -0.055 31.778 31.823 0.016 0.000 0.673 571 V HN 0.857 nan 8.190 nan 0.000 0.457 572 A N -1.517 121.397 122.820 0.157 0.000 2.608 572 A HA 0.678 5.010 4.320 0.019 0.000 0.292 572 A C -0.716 177.034 177.584 0.276 0.000 1.066 572 A CA -0.320 51.858 52.037 0.234 0.000 0.676 572 A CB 1.471 20.669 19.000 0.330 0.000 1.277 572 A HN 0.062 nan 8.150 nan 0.000 0.413 573 T N 0.452 115.131 114.554 0.209 0.000 2.876 573 T HA 0.605 4.967 4.350 0.019 0.000 0.289 573 T C -1.441 173.227 174.700 -0.053 0.000 1.014 573 T CA -0.024 62.140 62.100 0.106 0.000 0.986 573 T CB 1.232 70.140 68.868 0.067 0.000 1.021 573 T HN 0.804 nan 8.240 nan 0.000 0.458 574 W N 2.788 123.770 121.300 -0.529 0.000 2.656 574 W HA 0.563 5.232 4.660 0.016 0.000 0.327 574 W C -1.144 175.189 176.519 -0.311 0.000 1.041 574 W CA -0.540 56.381 57.345 -0.707 0.000 1.229 574 W CB 1.347 29.811 29.460 -1.660 0.000 1.397 574 W HN 0.316 nan 8.180 nan 0.000 0.479 575 Q N 6.359 125.773 119.800 -0.643 0.000 2.320 575 Q HA 0.100 4.451 4.340 0.019 0.000 0.268 575 Q C 0.601 176.065 176.000 -0.893 0.000 1.023 575 Q CA -0.602 54.876 55.803 -0.542 0.000 0.744 575 Q CB 2.143 30.730 28.738 -0.252 0.000 1.246 575 Q HN 0.843 nan 8.270 nan 0.000 0.462 576 L N 4.407 125.048 121.223 -0.971 0.000 2.043 576 L HA -0.253 4.098 4.340 0.019 0.000 0.212 576 L C 1.210 177.924 176.870 -0.260 0.000 1.075 576 L CA 2.568 56.964 54.840 -0.739 0.000 0.752 576 L CB -0.179 41.811 42.059 -0.115 0.000 0.891 576 L HN 0.659 nan 8.230 nan 0.000 0.432 577 N N -1.671 116.966 118.700 -0.105 0.000 2.270 577 N HA 0.019 4.770 4.740 0.019 0.000 0.198 577 N C 0.010 175.563 175.510 0.072 0.000 1.117 577 N CA 0.134 53.209 53.050 0.042 0.000 0.845 577 N CB -0.181 38.351 38.487 0.075 0.000 0.980 577 N HN 0.309 nan 8.380 nan 0.000 0.486 578 K N 0.467 120.836 120.400 -0.052 0.000 2.164 578 K HA 0.420 4.751 4.320 0.019 0.000 0.258 578 K C -0.159 176.384 176.600 -0.095 0.000 0.951 578 K CA -0.729 55.539 56.287 -0.030 0.000 0.844 578 K CB 2.049 34.500 32.500 -0.082 0.000 1.099 578 K HN 0.016 nan 8.250 nan 0.000 0.435 579 I N 0.000 120.508 120.570 -0.103 0.000 2.984 579 I HA 0.000 4.181 4.170 0.019 0.000 0.288 579 I CA 0.000 61.208 61.300 -0.153 0.000 1.566 579 I CB 0.000 37.850 38.000 -0.250 0.000 1.214 579 I HN 0.000 nan 8.210 nan 0.000 0.494