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 2idb_1_C DATA FIRST_RESID 5 DATA SEQUENCE KYNDLRDFLT LLEQQGELKR ITLPVDPHLE ITEIADRTLR AGGPALLFEN DATA SEQUENCE PKGYSXPVLC NLFGTPKRVA XGXGQEDVSA LREVGKLLAF LKXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKR LRGAPCQQKI VSGDDVDLNR IPIXTCWPED DATA SEQUENCE AAPLITWGLT VTRGPHKERQ NLGIYRQQLI GKNKLIXRWL SHRGGALDYQ DATA SEQUENCE EWCAAHPGER FPVSVALGAD PATILGAVTP XXXXXSEYAF AGLLRGTKTE DATA SEQUENCE VVKCISNDLE VPASAEIVLE GYIEQGETAP EGPYGDHTGY YNEVDSFPVF DATA SEQUENCE TVTHITQRED AIYHSTYTGR PPDEPAVLGV ALNEVFVPIL QKQFPEIVDF DATA SEQUENCE YLPPEGCSYR LAVVTIKKQY AGHAKRVXXG VWSFLRQFXY TKFVIVCDDD DATA SEQUENCE VNARDWNDVI WAITTRXDPA RDTVLVENTP IDYLDFASPV SGLGSKXGLD DATA SEQUENCE ATNKWPGETQ REWGRPIKKD PDVVAHIDAI WDELAIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.742 176.600 0.236 0.000 0.988 5 K CA 0.000 56.370 56.287 0.139 0.000 0.838 5 K CB 0.000 32.611 32.500 0.185 0.000 1.064 6 Y N -1.711 118.629 120.300 0.066 0.000 2.609 6 Y HA 0.628 5.177 4.550 -0.001 0.000 0.336 6 Y C -1.173 174.755 175.900 0.047 0.000 1.129 6 Y CA -1.284 56.865 58.100 0.083 0.000 1.040 6 Y CB 1.271 39.838 38.460 0.179 0.000 1.310 6 Y HN -0.097 nan 8.280 nan 0.000 0.460 7 N N 1.711 120.457 118.700 0.077 0.000 2.646 7 N HA 0.303 5.042 4.740 -0.001 0.000 0.296 7 N C -2.277 173.290 175.510 0.096 0.000 1.886 7 N CA -0.052 52.980 53.050 -0.030 0.000 0.855 7 N CB 0.514 38.978 38.487 -0.037 0.000 1.336 7 N HN 0.854 nan 8.380 nan 0.000 0.496 8 D N 0.089 120.643 120.400 0.257 0.000 2.234 8 D HA -0.051 4.588 4.640 -0.001 0.000 0.164 8 D C 0.388 176.855 176.300 0.279 0.000 1.026 8 D CA -0.561 53.567 54.000 0.214 0.000 0.924 8 D CB 0.206 41.090 40.800 0.139 0.000 3.628 8 D HN 0.004 nan 8.370 nan 0.000 0.486 9 L N 4.316 125.668 121.223 0.215 0.000 2.021 9 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 9 L C 1.974 178.935 176.870 0.151 0.000 1.074 9 L CA 2.171 57.114 54.840 0.173 0.000 0.760 9 L CB -0.417 41.715 42.059 0.122 0.000 0.889 9 L HN 0.716 nan 8.230 nan 0.000 0.433 10 R N 0.122 120.688 120.500 0.109 0.000 2.105 10 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 10 R C 2.024 178.361 176.300 0.063 0.000 1.135 10 R CA 1.968 58.109 56.100 0.068 0.000 0.967 10 R CB -0.250 30.087 30.300 0.062 0.000 0.861 10 R HN 0.721 nan 8.270 nan 0.000 0.442 11 D N -0.771 119.693 120.400 0.108 0.000 2.350 11 D HA -0.129 4.510 4.640 -0.001 0.000 0.213 11 D C 1.491 177.844 176.300 0.089 0.000 1.031 11 D CA 0.128 54.183 54.000 0.091 0.000 0.861 11 D CB -0.027 40.842 40.800 0.115 0.000 0.926 11 D HN 0.251 nan 8.370 nan 0.000 0.520 12 F N 1.696 121.588 119.950 -0.096 0.000 2.206 12 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 12 F C 1.906 177.561 175.800 -0.243 0.000 1.090 12 F CA 0.573 58.380 58.000 -0.322 0.000 1.323 12 F CB -0.221 38.450 39.000 -0.548 0.000 1.028 12 F HN -0.151 nan 8.300 nan 0.000 0.492 13 L N 0.404 121.466 121.223 -0.268 0.000 2.187 13 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 13 L C 2.312 178.999 176.870 -0.305 0.000 1.100 13 L CA 1.983 56.612 54.840 -0.351 0.000 0.765 13 L CB -2.357 39.591 42.059 -0.186 0.000 0.904 13 L HN 0.213 nan 8.230 nan 0.000 0.437 14 T N -0.106 114.328 114.554 -0.201 0.000 2.788 14 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 14 T C 2.166 176.757 174.700 -0.182 0.000 1.044 14 T CA 0.945 62.959 62.100 -0.144 0.000 1.139 14 T CB -0.203 68.623 68.868 -0.069 0.000 0.867 14 T HN 0.215 nan 8.240 nan 0.000 0.454 15 L N 0.325 121.395 121.223 -0.256 0.000 2.017 15 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 15 L C 2.550 179.240 176.870 -0.301 0.000 1.073 15 L CA 1.188 55.878 54.840 -0.250 0.000 0.745 15 L CB -0.593 41.298 42.059 -0.280 0.000 0.894 15 L HN 0.252 nan 8.230 nan 0.000 0.432 16 L N -0.569 120.367 121.223 -0.478 0.000 2.046 16 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 16 L C 2.544 179.267 176.870 -0.246 0.000 1.077 16 L CA 1.397 56.002 54.840 -0.391 0.000 0.747 16 L CB -0.584 41.170 42.059 -0.509 0.000 0.896 16 L HN 0.348 nan 8.230 nan 0.000 0.432 17 E N 0.667 120.729 120.200 -0.230 0.000 2.077 17 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 17 E C 2.127 178.655 176.600 -0.121 0.000 0.989 17 E CA 1.272 57.577 56.400 -0.158 0.000 0.800 17 E CB 0.040 29.655 29.700 -0.141 0.000 0.746 17 E HN 0.593 nan 8.360 nan 0.000 0.452 18 Q N -0.380 119.350 119.800 -0.117 0.000 2.515 18 Q HA -0.121 4.218 4.340 -0.001 0.000 0.212 18 Q C 1.253 177.207 176.000 -0.076 0.000 0.970 18 Q CA 0.817 56.570 55.803 -0.083 0.000 0.941 18 Q CB 0.172 28.868 28.738 -0.069 0.000 0.998 18 Q HN 0.325 nan 8.270 nan 0.000 0.518 19 Q N -0.270 119.474 119.800 -0.094 0.000 2.217 19 Q HA 0.181 4.520 4.340 -0.001 0.000 0.217 19 Q C 0.291 176.246 176.000 -0.073 0.000 0.844 19 Q CA 0.235 55.992 55.803 -0.077 0.000 0.957 19 Q CB 1.232 29.918 28.738 -0.086 0.000 1.127 19 Q HN 0.645 nan 8.270 nan 0.000 0.503 20 G N 1.806 110.557 108.800 -0.083 0.000 2.160 20 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.251 20 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.251 20 G C 0.127 174.977 174.900 -0.084 0.000 1.008 20 G CA 0.186 45.241 45.100 -0.075 0.000 0.724 20 G HN 0.384 nan 8.290 nan 0.000 0.514 21 E N -0.398 119.737 120.200 -0.109 0.000 2.511 21 E HA 0.368 4.718 4.350 -0.001 0.000 0.214 21 E C -0.116 176.397 176.600 -0.146 0.000 1.062 21 E CA -0.288 56.044 56.400 -0.114 0.000 1.213 21 E CB 0.555 30.186 29.700 -0.114 0.000 1.214 21 E HN 0.353 nan 8.360 nan 0.000 0.441 22 L N 1.535 122.672 121.223 -0.144 0.000 2.752 22 L HA 0.327 4.666 4.340 -0.001 0.000 0.257 22 L C -1.551 175.231 176.870 -0.146 0.000 0.968 22 L CA -0.496 54.246 54.840 -0.163 0.000 0.953 22 L CB 1.440 43.381 42.059 -0.197 0.000 1.286 22 L HN -0.078 nan 8.230 nan 0.000 0.443 23 K N 4.330 124.637 120.400 -0.155 0.000 2.172 23 K HA 0.493 4.813 4.320 -0.001 0.000 0.276 23 K C -0.451 176.032 176.600 -0.196 0.000 1.013 23 K CA -0.267 55.926 56.287 -0.156 0.000 0.913 23 K CB 0.936 33.345 32.500 -0.152 0.000 1.055 23 K HN 0.458 nan 8.250 nan 0.000 0.461 24 R N 4.908 125.314 120.500 -0.157 0.000 2.204 24 R HA 0.301 4.641 4.340 -0.001 0.000 0.341 24 R C -0.467 175.740 176.300 -0.155 0.000 1.035 24 R CA -0.674 55.336 56.100 -0.151 0.000 0.887 24 R CB 0.276 30.520 30.300 -0.093 0.000 1.114 24 R HN 0.571 nan 8.270 nan 0.000 0.473 25 I N 4.146 124.576 120.570 -0.233 0.000 2.322 25 I HA 0.040 4.210 4.170 -0.001 0.000 0.292 25 I C 1.632 177.734 176.117 -0.026 0.000 1.060 25 I CA 0.116 61.312 61.300 -0.173 0.000 1.309 25 I CB 0.705 38.486 38.000 -0.365 0.000 1.415 25 I HN 0.508 nan 8.210 nan 0.000 0.492 26 T N 4.619 119.173 114.554 -0.000 0.000 2.894 26 T HA 0.072 4.421 4.350 -0.001 0.000 0.258 26 T C 0.992 175.729 174.700 0.062 0.000 1.043 26 T CA -0.140 61.977 62.100 0.029 0.000 1.141 26 T CB -0.187 68.689 68.868 0.013 0.000 0.873 26 T HN 0.202 nan 8.240 nan 0.000 0.449 27 L N 3.919 125.181 121.223 0.064 0.000 2.573 27 L HA 0.174 4.513 4.340 -0.001 0.000 0.290 27 L C -1.998 174.938 176.870 0.110 0.000 1.247 27 L CA -1.112 53.774 54.840 0.077 0.000 0.876 27 L CB -0.590 41.513 42.059 0.073 0.000 1.123 27 L HN 0.149 nan 8.230 nan 0.000 0.505 28 P HA 0.072 nan 4.420 nan 0.000 0.271 28 P C -0.714 176.633 177.300 0.077 0.000 1.233 28 P CA 0.048 63.198 63.100 0.084 0.000 0.764 28 P CB 1.333 33.068 31.700 0.058 0.000 0.825 29 V N 3.608 123.565 119.914 0.072 0.000 2.680 29 V HA 0.330 4.449 4.120 -0.001 0.000 0.309 29 V C -0.547 175.512 176.094 -0.057 0.000 1.052 29 V CA -0.769 61.522 62.300 -0.014 0.000 0.908 29 V CB 2.041 33.802 31.823 -0.104 0.000 1.001 29 V HN 0.420 nan 8.190 nan 0.000 0.431 30 D N 7.013 127.378 120.400 -0.057 0.000 2.277 30 D HA 0.383 5.023 4.640 -0.001 0.000 0.249 30 D C -1.645 174.604 176.300 -0.085 0.000 1.134 30 D CA -1.992 52.002 54.000 -0.009 0.000 0.863 30 D CB 2.200 43.028 40.800 0.046 0.000 1.143 30 D HN 0.369 nan 8.370 nan 0.000 0.458 31 P HA -0.106 nan 4.420 nan 0.000 0.234 31 P C -0.009 177.242 177.300 -0.081 0.000 1.167 31 P CA 0.414 63.426 63.100 -0.146 0.000 0.763 31 P CB -0.041 31.529 31.700 -0.218 0.000 0.835 32 H N 2.130 121.145 119.070 -0.091 0.000 2.969 32 H HA 0.258 4.813 4.556 -0.001 0.000 0.269 32 H C 1.348 176.619 175.328 -0.095 0.000 1.223 32 H CA -0.502 55.507 56.048 -0.065 0.000 1.400 32 H CB -0.650 29.105 29.762 -0.012 0.000 1.500 32 H HN -0.201 nan 8.280 nan 0.000 0.486 33 L N 1.537 122.492 121.223 -0.446 0.000 5.070 33 L HA -0.406 3.933 4.340 -0.001 0.000 0.454 33 L C 1.025 177.717 176.870 -0.297 0.000 1.060 33 L CA 2.293 56.870 54.840 -0.439 0.000 0.917 33 L CB -1.608 40.162 42.059 -0.482 0.000 1.696 33 L HN 0.619 nan 8.230 nan 0.000 0.869 34 E N 0.059 120.132 120.200 -0.210 0.000 2.158 34 E HA 0.042 4.391 4.350 -0.001 0.000 0.191 34 E C 2.187 178.644 176.600 -0.238 0.000 0.982 34 E CA 1.302 57.605 56.400 -0.163 0.000 0.823 34 E CB -0.103 29.538 29.700 -0.099 0.000 0.766 34 E HN 0.749 nan 8.360 nan 0.000 0.468 35 I N 0.771 121.133 120.570 -0.347 0.000 2.353 35 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 35 I C 2.233 178.155 176.117 -0.325 0.000 1.119 35 I CA 0.925 61.929 61.300 -0.493 0.000 1.417 35 I CB -0.191 37.431 38.000 -0.631 0.000 1.078 35 I HN 0.081 nan 8.210 nan 0.000 0.421 36 T N 0.040 114.363 114.554 -0.385 0.000 2.720 36 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 36 T C 1.871 176.258 174.700 -0.522 0.000 1.037 36 T CA 1.217 62.979 62.100 -0.563 0.000 1.144 36 T CB -0.206 68.170 68.868 -0.819 0.000 0.864 36 T HN 0.282 nan 8.240 nan 0.000 0.444 37 E N 0.736 120.744 120.200 -0.319 0.000 2.077 37 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 37 E C 2.287 178.829 176.600 -0.097 0.000 0.989 37 E CA 0.778 57.083 56.400 -0.159 0.000 0.800 37 E CB -0.168 29.485 29.700 -0.078 0.000 0.746 37 E HN 0.384 nan 8.360 nan 0.000 0.452 38 I N 0.733 121.268 120.570 -0.058 0.000 2.179 38 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 38 I C 2.507 178.661 176.117 0.062 0.000 1.088 38 I CA 1.250 62.586 61.300 0.059 0.000 1.357 38 I CB -1.465 36.673 38.000 0.230 0.000 1.051 38 I HN -0.009 nan 8.210 nan 0.000 0.409 39 A N 0.557 123.396 122.820 0.032 0.000 1.969 39 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 39 A C 2.067 179.677 177.584 0.044 0.000 1.169 39 A CA 1.978 54.064 52.037 0.082 0.000 0.635 39 A CB -0.808 18.290 19.000 0.164 0.000 0.810 39 A HN 0.468 nan 8.150 nan 0.000 0.445 40 D N -0.941 119.334 120.400 -0.209 0.000 2.219 40 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 40 D C 2.158 178.500 176.300 0.069 0.000 0.970 40 D CA 1.146 55.100 54.000 -0.078 0.000 0.851 40 D CB 0.009 40.700 40.800 -0.182 0.000 0.943 40 D HN 0.440 nan 8.370 nan 0.000 0.488 41 R N -0.742 119.781 120.500 0.038 0.000 2.057 41 R HA -0.011 4.328 4.340 -0.001 0.000 0.224 41 R C 2.545 178.883 176.300 0.064 0.000 1.136 41 R CA 1.560 57.691 56.100 0.053 0.000 0.968 41 R CB -0.700 29.623 30.300 0.038 0.000 0.863 41 R HN 0.306 nan 8.270 nan 0.000 0.433 42 T N 0.064 114.657 114.554 0.064 0.000 2.881 42 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 42 T C 1.894 176.640 174.700 0.076 0.000 1.068 42 T CA 0.986 63.121 62.100 0.058 0.000 1.131 42 T CB -0.168 68.726 68.868 0.044 0.000 0.871 42 T HN 0.188 nan 8.240 nan 0.000 0.479 43 L N 0.124 121.419 121.223 0.118 0.000 2.095 43 L HA 0.164 4.503 4.340 -0.001 0.000 0.204 43 L C 3.022 179.961 176.870 0.116 0.000 1.080 43 L CA 0.915 55.837 54.840 0.137 0.000 0.759 43 L CB -0.218 41.976 42.059 0.225 0.000 0.914 43 L HN 0.095 nan 8.230 nan 0.000 0.439 44 R N 0.065 120.635 120.500 0.117 0.000 2.200 44 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 44 R C 0.967 177.312 176.300 0.074 0.000 1.127 44 R CA 0.961 57.119 56.100 0.097 0.000 0.989 44 R CB -0.295 30.059 30.300 0.089 0.000 0.869 44 R HN 0.430 nan 8.270 nan 0.000 0.459 45 A N -0.156 122.703 122.820 0.064 0.000 3.041 45 A HA 0.489 4.808 4.320 -0.001 0.000 0.307 45 A C 0.904 178.514 177.584 0.043 0.000 1.116 45 A CA 0.193 52.259 52.037 0.049 0.000 1.001 45 A CB 0.102 19.126 19.000 0.040 0.000 1.112 45 A HN 0.355 nan 8.150 nan 0.000 0.556 46 G N 0.554 109.384 108.800 0.049 0.000 5.431 46 G HA2 0.063 4.023 3.960 -0.001 0.000 0.322 46 G HA3 0.063 4.023 3.960 -0.001 0.000 0.322 46 G C 1.653 176.574 174.900 0.034 0.000 1.370 46 G CA 0.777 45.901 45.100 0.040 0.000 0.963 46 G HN 2.534 nan 8.290 nan 0.000 0.797 47 G N 1.613 110.426 108.800 0.022 0.000 3.318 47 G HA2 0.194 4.153 3.960 -0.001 0.000 0.678 47 G HA3 0.194 4.153 3.960 -0.001 0.000 0.678 47 G C -1.066 173.831 174.900 -0.005 0.000 1.615 47 G CA 0.974 46.080 45.100 0.009 0.000 1.235 47 G HN 1.201 nan 8.290 nan 0.000 0.601 48 P HA 0.563 nan 4.420 nan 0.000 0.302 48 P C 0.268 177.527 177.300 -0.069 0.000 1.307 48 P CA 0.311 63.377 63.100 -0.056 0.000 0.754 48 P CB 0.666 32.320 31.700 -0.076 0.000 1.298 49 A N -0.133 122.623 122.820 -0.106 0.000 2.351 49 A HA 0.508 4.827 4.320 -0.001 0.000 0.257 49 A C 0.094 177.589 177.584 -0.149 0.000 1.087 49 A CA -0.503 51.459 52.037 -0.126 0.000 0.798 49 A CB -0.482 18.412 19.000 -0.177 0.000 1.033 49 A HN 0.448 nan 8.150 nan 0.000 0.488 50 L N 2.066 123.200 121.223 -0.148 0.000 2.329 50 L HA 0.475 4.814 4.340 -0.001 0.000 0.279 50 L C -0.642 176.064 176.870 -0.275 0.000 1.014 50 L CA -0.654 54.019 54.840 -0.278 0.000 0.814 50 L CB 1.556 43.445 42.059 -0.282 0.000 1.257 50 L HN 0.525 nan 8.230 nan 0.000 0.424 51 L N 4.316 125.312 121.223 -0.378 0.000 2.442 51 L HA 0.431 4.771 4.340 -0.001 0.000 0.261 51 L C -1.173 175.552 176.870 -0.241 0.000 1.000 51 L CA -0.187 54.532 54.840 -0.201 0.000 0.882 51 L CB 1.084 43.060 42.059 -0.137 0.000 1.207 51 L HN 0.394 nan 8.230 nan 0.000 0.443 52 F N 3.755 123.707 119.950 0.003 0.000 2.439 52 F HA 0.232 4.758 4.527 -0.001 0.000 0.356 52 F C 1.624 177.439 175.800 0.025 0.000 1.161 52 F CA -0.139 57.870 58.000 0.014 0.000 1.151 52 F CB 0.514 39.527 39.000 0.021 0.000 1.222 52 F HN 0.504 nan 8.300 nan 0.000 0.558 53 E N 1.560 121.832 120.200 0.120 0.000 2.358 53 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 53 E C 0.604 177.273 176.600 0.115 0.000 1.010 53 E CA 0.492 56.948 56.400 0.093 0.000 0.856 53 E CB 0.080 29.805 29.700 0.042 0.000 0.795 53 E HN 0.565 nan 8.360 nan 0.000 0.504 54 N N 1.349 120.137 118.700 0.147 0.000 2.918 54 N HA 0.132 4.871 4.740 -0.001 0.000 0.270 54 N C -2.722 172.877 175.510 0.148 0.000 1.536 54 N CA -1.827 51.301 53.050 0.130 0.000 0.877 54 N CB 0.831 39.379 38.487 0.102 0.000 1.190 54 N HN -0.140 nan 8.380 nan 0.000 0.492 55 P HA 0.081 nan 4.420 nan 0.000 0.276 55 P C -0.794 176.609 177.300 0.170 0.000 1.235 55 P CA -0.118 63.067 63.100 0.141 0.000 0.772 55 P CB 1.136 32.920 31.700 0.140 0.000 0.871 56 K N 2.274 122.757 120.400 0.138 0.000 2.430 56 K HA 0.176 4.495 4.320 -0.001 0.000 0.280 56 K C 1.334 178.022 176.600 0.148 0.000 1.063 56 K CA 1.080 57.436 56.287 0.116 0.000 1.071 56 K CB -0.626 31.922 32.500 0.079 0.000 0.899 56 K HN 0.836 nan 8.250 nan 0.000 0.473 57 G N 2.646 111.457 108.800 0.019 0.000 2.162 57 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 57 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 57 G C -0.605 174.043 174.900 -0.420 0.000 0.976 57 G CA 0.141 45.132 45.100 -0.182 0.000 0.655 57 G HN 0.563 nan 8.290 nan 0.000 0.533 58 Y N -0.233 120.065 120.300 -0.003 0.000 2.602 58 Y HA 0.766 5.316 4.550 -0.001 0.000 0.342 58 Y C 0.692 176.598 175.900 0.011 0.000 1.029 58 Y CA -0.251 57.848 58.100 -0.003 0.000 1.080 58 Y CB 1.689 40.144 38.460 -0.009 0.000 1.284 58 Y HN 0.189 nan 8.280 nan 0.000 0.485 62 V N -1.091 118.951 119.914 0.213 0.000 2.680 62 V HA 0.817 4.936 4.120 -0.001 0.000 0.309 62 V C -0.855 175.381 176.094 0.237 0.000 1.052 62 V CA -0.789 61.658 62.300 0.244 0.000 0.908 62 V CB 1.780 33.751 31.823 0.247 0.000 1.001 62 V HN 0.623 nan 8.190 nan 0.000 0.431 63 L N 5.417 126.740 121.223 0.167 0.000 2.313 63 L HA 0.889 5.228 4.340 -0.001 0.000 0.283 63 L C -0.432 176.540 176.870 0.170 0.000 1.013 63 L CA 0.298 55.199 54.840 0.102 0.000 0.816 63 L CB 0.996 43.025 42.059 -0.051 0.000 1.236 63 L HN 1.130 nan 8.230 nan 0.000 0.419 64 C N 4.228 123.616 119.300 0.146 0.000 3.154 64 C HA 0.436 4.895 4.460 -0.001 0.000 0.312 64 C C 1.104 176.133 174.990 0.066 0.000 1.349 64 C CA -0.384 58.724 59.018 0.150 0.000 1.518 64 C CB 1.685 29.577 27.740 0.253 0.000 1.934 64 C HN 1.006 nan 8.230 nan 0.000 0.462 65 N N 0.424 119.165 118.700 0.068 0.000 2.681 65 N HA -0.217 4.522 4.740 -0.001 0.000 0.250 65 N C 0.565 176.023 175.510 -0.086 0.000 1.133 65 N CA 0.704 53.774 53.050 0.034 0.000 0.732 65 N CB -0.376 38.172 38.487 0.102 0.000 1.107 65 N HN 0.733 nan 8.380 nan 0.000 0.559 66 L N -0.255 120.833 121.223 -0.227 0.000 2.191 66 L HA 0.046 4.385 4.340 -0.001 0.000 0.212 66 L C 0.531 177.128 176.870 -0.456 0.000 1.103 66 L CA 1.910 56.484 54.840 -0.443 0.000 0.769 66 L CB -0.213 41.380 42.059 -0.777 0.000 0.908 66 L HN 0.320 nan 8.230 nan 0.000 0.438 67 F N -1.188 118.703 119.950 -0.098 0.000 2.798 67 F HA 0.360 4.887 4.527 -0.001 0.000 0.333 67 F C 1.576 177.327 175.800 -0.081 0.000 1.324 67 F CA -0.199 57.738 58.000 -0.105 0.000 1.183 67 F CB 0.231 39.098 39.000 -0.222 0.000 1.132 67 F HN -0.027 nan 8.300 nan 0.000 0.521 68 G N -0.015 108.838 108.800 0.088 0.000 2.777 68 G HA2 0.035 3.995 3.960 -0.001 0.000 0.211 68 G HA3 0.035 3.995 3.960 -0.001 0.000 0.211 68 G C 0.574 175.522 174.900 0.080 0.000 1.149 68 G CA 0.455 45.599 45.100 0.073 0.000 0.785 68 G HN 0.332 nan 8.290 nan 0.000 0.536 69 T N -2.679 111.929 114.554 0.090 0.000 2.887 69 T HA 0.557 4.906 4.350 -0.001 0.000 0.288 69 T C -1.763 172.995 174.700 0.096 0.000 1.021 69 T CA -1.790 60.359 62.100 0.081 0.000 1.000 69 T CB 3.192 72.097 68.868 0.062 0.000 1.034 69 T HN -0.153 nan 8.240 nan 0.000 0.467 70 P HA -0.100 nan 4.420 nan 0.000 0.220 70 P C 1.217 178.568 177.300 0.085 0.000 1.148 70 P CA 0.854 64.004 63.100 0.083 0.000 0.803 70 P CB 0.340 32.088 31.700 0.080 0.000 0.782 71 K N 0.636 121.084 120.400 0.079 0.000 2.001 71 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 71 K C 2.443 179.111 176.600 0.114 0.000 1.048 71 K CA 1.107 57.442 56.287 0.079 0.000 0.932 71 K CB -0.194 32.340 32.500 0.056 0.000 0.715 71 K HN -0.104 nan 8.250 nan 0.000 0.437 72 R N 0.303 120.883 120.500 0.134 0.000 2.105 72 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 72 R C 2.228 178.714 176.300 0.309 0.000 1.135 72 R CA 1.458 57.685 56.100 0.212 0.000 0.967 72 R CB -0.320 30.095 30.300 0.191 0.000 0.861 72 R HN 0.119 nan 8.270 nan 0.000 0.442 73 V N 1.279 121.332 119.914 0.231 0.000 2.515 73 V HA -0.131 3.988 4.120 -0.001 0.000 0.250 73 V C 1.527 177.665 176.094 0.073 0.000 1.058 73 V CA 1.220 63.573 62.300 0.089 0.000 1.064 73 V CB -0.721 31.072 31.823 -0.050 0.000 0.675 73 V HN 0.324 nan 8.190 nan 0.000 0.461 79 Q N 0.861 120.708 119.800 0.078 0.000 2.326 79 Q HA 0.125 4.464 4.340 -0.001 0.000 0.314 79 Q C 0.395 176.448 176.000 0.088 0.000 1.091 79 Q CA 0.556 56.401 55.803 0.070 0.000 0.974 79 Q CB 1.230 30.006 28.738 0.063 0.000 1.220 79 Q HN 0.710 nan 8.270 nan 0.000 0.398 80 E N 0.825 121.065 120.200 0.067 0.000 2.499 80 E HA 0.045 4.394 4.350 -0.001 0.000 0.199 80 E C -0.914 175.716 176.600 0.050 0.000 1.016 80 E CA 0.044 56.481 56.400 0.063 0.000 0.933 80 E CB 0.597 30.328 29.700 0.051 0.000 1.050 80 E HN 0.475 nan 8.360 nan 0.000 0.462 81 D N -1.026 119.405 120.400 0.051 0.000 2.812 81 D HA -0.058 4.582 4.640 -0.001 0.000 0.210 81 D C 0.979 177.308 176.300 0.048 0.000 1.260 81 D CA -0.253 53.772 54.000 0.043 0.000 0.817 81 D CB 1.681 42.499 40.800 0.031 0.000 1.694 81 D HN -0.087 nan 8.370 nan 0.000 0.530 82 V N 1.471 121.413 119.914 0.048 0.000 2.660 82 V HA -0.126 3.993 4.120 -0.001 0.000 0.257 82 V C 1.492 177.617 176.094 0.052 0.000 1.088 82 V CA 2.138 64.470 62.300 0.054 0.000 1.106 82 V CB -0.705 31.148 31.823 0.050 0.000 0.686 82 V HN 0.414 nan 8.190 nan 0.000 0.481 83 S N 1.040 116.764 115.700 0.040 0.000 2.425 83 S HA 0.240 4.709 4.470 -0.001 0.000 0.225 83 S C 2.219 176.843 174.600 0.040 0.000 1.024 83 S CA 1.020 59.242 58.200 0.037 0.000 0.951 83 S CB -0.334 62.880 63.200 0.023 0.000 0.796 83 S HN 0.902 nan 8.310 nan 0.000 0.498 84 A N 1.963 124.807 122.820 0.039 0.000 2.131 84 A HA -0.030 4.289 4.320 -0.001 0.000 0.220 84 A C 1.814 179.425 177.584 0.045 0.000 1.158 84 A CA 0.875 52.934 52.037 0.037 0.000 0.665 84 A CB -0.621 18.401 19.000 0.037 0.000 0.795 84 A HN 0.375 nan 8.150 nan 0.000 0.460 85 L N -0.814 120.443 121.223 0.056 0.000 2.265 85 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 85 L C 2.421 179.330 176.870 0.064 0.000 1.117 85 L CA 1.870 56.750 54.840 0.067 0.000 0.782 85 L CB -1.255 40.853 42.059 0.082 0.000 0.914 85 L HN 0.494 nan 8.230 nan 0.000 0.441 86 R N 0.097 120.632 120.500 0.058 0.000 2.120 86 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 86 R C 2.147 178.471 176.300 0.039 0.000 1.123 86 R CA 0.985 57.117 56.100 0.053 0.000 0.975 86 R CB 0.191 30.519 30.300 0.046 0.000 0.866 86 R HN 0.324 nan 8.270 nan 0.000 0.446 87 E N -0.314 119.907 120.200 0.035 0.000 2.046 87 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 87 E C 2.074 178.700 176.600 0.043 0.000 0.982 87 E CA 1.199 57.615 56.400 0.027 0.000 0.800 87 E CB -0.456 29.256 29.700 0.021 0.000 0.756 87 E HN 0.173 nan 8.360 nan 0.000 0.449 88 V N 1.491 121.443 119.914 0.062 0.000 2.380 88 V HA -0.224 3.896 4.120 -0.001 0.000 0.251 88 V C 2.384 178.525 176.094 0.078 0.000 1.063 88 V CA 2.057 64.423 62.300 0.109 0.000 1.055 88 V CB -1.180 30.726 31.823 0.138 0.000 0.657 88 V HN 0.351 nan 8.190 nan 0.000 0.455 89 G N -0.325 108.490 108.800 0.025 0.000 2.402 89 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 89 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 89 G C 1.651 176.546 174.900 -0.009 0.000 1.162 89 G CA 0.717 45.797 45.100 -0.035 0.000 0.777 89 G HN 0.493 nan 8.290 nan 0.000 0.539 90 K N -0.342 120.071 120.400 0.021 0.000 2.026 90 K HA -0.001 4.319 4.320 -0.001 0.000 0.208 90 K C 2.338 178.975 176.600 0.061 0.000 1.048 90 K CA 1.046 57.350 56.287 0.027 0.000 0.929 90 K CB -0.357 32.144 32.500 0.003 0.000 0.713 90 K HN 0.266 nan 8.250 nan 0.000 0.439 91 L N 1.352 122.619 121.223 0.074 0.000 2.131 91 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 91 L C 1.973 178.927 176.870 0.140 0.000 1.092 91 L CA 1.367 56.291 54.840 0.141 0.000 0.759 91 L CB -0.431 41.720 42.059 0.154 0.000 0.903 91 L HN 0.068 nan 8.230 nan 0.000 0.435 92 L N -0.243 121.006 121.223 0.044 0.000 2.056 92 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 92 L C 2.542 179.380 176.870 -0.054 0.000 1.078 92 L CA 1.967 56.752 54.840 -0.092 0.000 0.749 92 L CB -1.017 40.903 42.059 -0.231 0.000 0.901 92 L HN 0.331 nan 8.230 nan 0.000 0.433 93 A N -1.415 121.407 122.820 0.005 0.000 1.898 93 A HA -0.247 4.073 4.320 -0.001 0.000 0.216 93 A C 2.161 179.806 177.584 0.103 0.000 1.181 93 A CA 1.360 53.419 52.037 0.037 0.000 0.620 93 A CB -1.081 17.954 19.000 0.058 0.000 0.819 93 A HN 0.438 nan 8.150 nan 0.000 0.442 94 F N -0.277 119.659 119.950 -0.024 0.000 2.529 94 F HA -0.021 4.506 4.527 -0.001 0.000 0.297 94 F C 1.066 176.856 175.800 -0.017 0.000 1.114 94 F CA 0.546 58.538 58.000 -0.013 0.000 1.467 94 F CB -0.045 38.953 39.000 -0.002 0.000 1.096 94 F HN 0.099 nan 8.300 nan 0.000 0.586 95 L N 0.196 121.396 121.223 -0.039 0.000 2.628 95 L HA 0.160 4.499 4.340 -0.001 0.000 0.229 95 L C 0.746 177.542 176.870 -0.124 0.000 1.137 95 L CA 0.097 54.861 54.840 -0.126 0.000 0.909 95 L CB -1.164 40.851 42.059 -0.073 0.000 1.137 95 L HN -0.020 nan 8.230 nan 0.000 0.470 124 R N 2.491 122.961 120.500 -0.049 0.000 2.580 124 R HA 0.696 5.035 4.340 -0.001 0.000 0.267 124 R C -0.025 176.253 176.300 -0.036 0.000 1.125 124 R CA -0.478 55.592 56.100 -0.049 0.000 1.188 124 R CB 0.702 30.982 30.300 -0.033 0.000 1.155 124 R HN 0.628 nan 8.270 nan 0.000 0.586 125 L N -1.875 119.330 121.223 -0.031 0.000 2.999 125 L HA 0.628 4.967 4.340 -0.001 0.000 0.274 125 L C -1.803 175.060 176.870 -0.013 0.000 1.044 125 L CA -1.178 53.650 54.840 -0.020 0.000 0.943 125 L CB 1.953 43.999 42.059 -0.022 0.000 1.522 125 L HN 0.339 nan 8.230 nan 0.000 0.400 126 R N 0.282 120.778 120.500 -0.006 0.000 2.575 126 R HA 0.742 5.081 4.340 -0.001 0.000 0.293 126 R C 0.137 176.439 176.300 0.003 0.000 0.983 126 R CA 0.118 56.218 56.100 0.000 0.000 0.887 126 R CB 1.761 32.063 30.300 0.003 0.000 1.184 126 R HN 1.165 nan 8.270 nan 0.000 0.445 127 G N 1.021 109.825 108.800 0.007 0.000 2.154 127 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.186 127 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.186 127 G C 0.161 175.067 174.900 0.010 0.000 1.000 127 G CA -0.262 44.844 45.100 0.010 0.000 0.664 127 G HN 0.840 nan 8.290 nan 0.000 0.513 128 A N 0.959 123.783 122.820 0.008 0.000 2.555 128 A HA 0.560 4.879 4.320 -0.001 0.000 0.233 128 A C 0.272 177.867 177.584 0.017 0.000 1.060 128 A CA 0.252 52.293 52.037 0.008 0.000 0.759 128 A CB 0.425 19.425 19.000 0.001 0.000 0.995 128 A HN 0.201 nan 8.150 nan 0.000 0.506 129 P HA -0.134 nan 4.420 nan 0.000 0.221 129 P C 1.732 179.054 177.300 0.036 0.000 1.150 129 P CA 1.409 64.526 63.100 0.029 0.000 0.800 129 P CB -0.313 31.406 31.700 0.031 0.000 0.787 130 C N 1.066 120.387 119.300 0.035 0.000 2.396 130 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 130 C C 1.697 176.715 174.990 0.048 0.000 1.231 130 C CA 1.469 60.513 59.018 0.043 0.000 1.775 130 C CB -1.814 25.947 27.740 0.035 0.000 2.036 130 C HN 0.386 nan 8.230 nan 0.000 0.484 131 Q N -0.283 119.542 119.800 0.041 0.000 2.773 131 Q HA 0.313 4.652 4.340 -0.001 0.000 0.373 131 Q C 0.424 176.449 176.000 0.041 0.000 0.940 131 Q CA -0.132 55.699 55.803 0.046 0.000 1.015 131 Q CB -0.010 28.756 28.738 0.048 0.000 1.349 131 Q HN 0.697 nan 8.270 nan 0.000 0.413 132 Q N 0.807 120.631 119.800 0.039 0.000 2.424 132 Q HA 0.143 4.483 4.340 -0.001 0.000 0.204 132 Q C -0.346 175.674 176.000 0.034 0.000 0.933 132 Q CA 0.679 56.503 55.803 0.034 0.000 0.929 132 Q CB 0.430 29.188 28.738 0.033 0.000 1.037 132 Q HN 0.324 nan 8.270 nan 0.000 0.511 133 K N 0.525 120.948 120.400 0.040 0.000 2.502 133 K HA 0.631 4.950 4.320 -0.001 0.000 0.257 133 K C -1.143 175.483 176.600 0.043 0.000 0.938 133 K CA -0.461 55.849 56.287 0.037 0.000 0.819 133 K CB 2.580 35.102 32.500 0.037 0.000 1.333 133 K HN -0.114 nan 8.250 nan 0.000 0.434 134 I N 0.778 121.369 120.570 0.036 0.000 3.102 134 I HA 0.515 4.684 4.170 -0.001 0.000 0.310 134 I C -1.231 174.893 176.117 0.012 0.000 1.246 134 I CA -1.363 59.961 61.300 0.040 0.000 0.979 134 I CB 2.516 40.550 38.000 0.057 0.000 1.267 134 I HN 0.381 nan 8.210 nan 0.000 0.451 135 V N 0.393 120.302 119.914 -0.008 0.000 2.852 135 V HA 0.790 4.909 4.120 -0.001 0.000 0.300 135 V C -0.761 175.253 176.094 -0.134 0.000 1.205 135 V CA -0.569 61.700 62.300 -0.051 0.000 0.940 135 V CB 1.357 33.164 31.823 -0.027 0.000 1.047 135 V HN 0.842 nan 8.190 nan 0.000 0.429 136 S N 1.807 117.382 115.700 -0.208 0.000 2.619 136 S HA 1.021 5.490 4.470 -0.001 0.000 0.280 136 S C 0.110 174.587 174.600 -0.205 0.000 1.150 136 S CA 0.321 58.295 58.200 -0.378 0.000 0.978 136 S CB 1.330 64.031 63.200 -0.832 0.000 1.041 136 S HN 2.884 nan 8.310 nan 0.000 0.485 137 G N 3.122 111.841 108.800 -0.136 0.000 2.358 137 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.198 137 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.198 137 G C -0.545 174.329 174.900 -0.044 0.000 1.220 137 G CA 0.138 45.199 45.100 -0.065 0.000 1.187 137 G HN 0.677 nan 8.290 nan 0.000 0.544 138 D N 1.525 121.907 120.400 -0.031 0.000 2.378 138 D HA 0.188 4.828 4.640 -0.001 0.000 0.227 138 D C 1.091 177.373 176.300 -0.029 0.000 1.012 138 D CA 1.157 55.142 54.000 -0.024 0.000 0.905 138 D CB 0.021 40.812 40.800 -0.015 0.000 0.895 138 D HN 0.509 nan 8.370 nan 0.000 0.532 139 D N 0.101 120.479 120.400 -0.037 0.000 2.460 139 D HA -0.025 4.615 4.640 -0.001 0.000 0.229 139 D C 1.523 177.802 176.300 -0.035 0.000 1.170 139 D CA -0.224 53.756 54.000 -0.033 0.000 0.827 139 D CB -0.275 40.504 40.800 -0.034 0.000 0.973 139 D HN 0.234 nan 8.370 nan 0.000 0.496 140 V N -2.077 117.814 119.914 -0.038 0.000 2.325 140 V HA 0.063 4.183 4.120 -0.001 0.000 0.229 140 V C 0.604 176.682 176.094 -0.025 0.000 1.062 140 V CA 0.510 62.788 62.300 -0.037 0.000 1.039 140 V CB -1.079 30.712 31.823 -0.052 0.000 0.667 140 V HN 0.221 nan 8.190 nan 0.000 0.474 141 D N -0.354 120.029 120.400 -0.029 0.000 4.353 141 D HA -0.123 4.517 4.640 -0.001 0.000 0.242 141 D C 0.151 176.444 176.300 -0.012 0.000 1.063 141 D CA 0.338 54.326 54.000 -0.019 0.000 1.224 141 D CB -0.755 40.038 40.800 -0.012 0.000 0.831 141 D HN 0.279 nan 8.370 nan 0.000 0.405 142 L N 2.476 123.687 121.223 -0.019 0.000 2.552 142 L HA 0.030 4.369 4.340 -0.001 0.000 0.227 142 L C 1.774 178.642 176.870 -0.004 0.000 1.146 142 L CA 0.799 55.627 54.840 -0.020 0.000 0.858 142 L CB -0.743 41.298 42.059 -0.030 0.000 0.969 142 L HN 0.326 nan 8.230 nan 0.000 0.451 143 N N 0.091 118.802 118.700 0.019 0.000 2.550 143 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 143 N C 1.817 177.409 175.510 0.136 0.000 1.110 143 N CA 0.406 53.495 53.050 0.064 0.000 0.912 143 N CB -0.180 38.328 38.487 0.035 0.000 0.968 143 N HN 0.241 nan 8.380 nan 0.000 0.448 144 R N 0.199 120.753 120.500 0.090 0.000 2.246 144 R HA 0.210 4.549 4.340 -0.001 0.000 0.199 144 R C -0.179 176.240 176.300 0.198 0.000 0.984 144 R CA 0.166 56.340 56.100 0.124 0.000 1.015 144 R CB 0.202 30.533 30.300 0.051 0.000 0.930 144 R HN 0.135 nan 8.270 nan 0.000 0.475 145 I N 3.295 123.894 120.570 0.049 0.000 2.395 145 I HA 0.178 4.347 4.170 -0.001 0.000 0.289 145 I C -1.735 174.108 176.117 -0.457 0.000 1.023 145 I CA -2.395 58.807 61.300 -0.163 0.000 1.350 145 I CB 1.542 39.367 38.000 -0.291 0.000 1.409 145 I HN -0.069 nan 8.210 nan 0.000 0.507 146 P HA 0.087 nan 4.420 nan 0.000 0.246 146 P C 0.289 177.108 177.300 -0.800 0.000 1.675 146 P CA 0.321 62.711 63.100 -1.183 0.000 0.908 146 P CB -0.378 30.922 31.700 -0.666 0.000 1.890 150 C N 0.989 120.101 119.300 -0.314 0.000 2.388 150 C HA -0.054 4.405 4.460 -0.001 0.000 0.277 150 C C 1.142 175.439 174.990 -1.154 0.000 1.210 150 C CA 0.735 59.275 59.018 -0.797 0.000 1.743 150 C CB -0.690 26.559 27.740 -0.818 0.000 2.047 150 C HN 0.800 nan 8.230 nan 0.000 0.458 151 W N 0.330 121.657 121.300 0.045 0.000 2.719 151 W HA 0.382 5.042 4.660 -0.001 0.000 0.352 151 W C -1.390 175.173 176.519 0.072 0.000 1.085 151 W CA -2.083 55.291 57.345 0.049 0.000 1.187 151 W CB -0.015 29.489 29.460 0.075 0.000 1.417 151 W HN -0.145 nan 8.180 nan 0.000 0.557 152 P HA -0.234 nan 4.420 nan 0.000 0.216 152 P C 0.514 177.938 177.300 0.207 0.000 1.150 152 P CA 1.958 65.181 63.100 0.205 0.000 0.843 152 P CB 0.366 32.179 31.700 0.188 0.000 0.787 153 E N -0.141 120.230 120.200 0.286 0.000 2.437 153 E HA 0.070 4.419 4.350 -0.001 0.000 0.189 153 E C -0.051 176.628 176.600 0.131 0.000 1.054 153 E CA 0.068 56.509 56.400 0.068 0.000 0.874 153 E CB -0.268 29.194 29.700 -0.397 0.000 1.011 153 E HN 0.370 nan 8.360 nan 0.000 0.474 154 D N 1.064 121.622 120.400 0.262 0.000 2.414 154 D HA 0.092 4.731 4.640 -0.001 0.000 0.242 154 D C 1.214 177.454 176.300 -0.100 0.000 1.129 154 D CA 0.095 54.158 54.000 0.105 0.000 0.885 154 D CB 1.414 42.378 40.800 0.274 0.000 1.198 154 D HN -0.002 nan 8.370 nan 0.000 0.437 155 A N 1.913 124.491 122.820 -0.403 0.000 1.948 155 A HA 0.183 4.503 4.320 -0.001 0.000 0.220 155 A C 0.934 178.462 177.584 -0.093 0.000 1.177 155 A CA 2.134 54.011 52.037 -0.268 0.000 0.636 155 A CB -0.042 18.739 19.000 -0.365 0.000 0.815 155 A HN 0.736 nan 8.150 nan 0.000 0.449 156 A N -3.233 119.578 122.820 -0.015 0.000 2.428 156 A HA 0.575 4.894 4.320 -0.001 0.000 0.304 156 A C -3.178 174.571 177.584 0.275 0.000 1.085 156 A CA -0.855 51.264 52.037 0.137 0.000 0.605 156 A CB -0.386 18.684 19.000 0.117 0.000 1.393 156 A HN -0.023 nan 8.150 nan 0.000 0.541 157 P HA 0.531 nan 4.420 nan 0.000 0.272 157 P C -1.094 176.312 177.300 0.177 0.000 1.230 157 P CA 0.075 63.276 63.100 0.168 0.000 0.788 157 P CB 0.567 32.318 31.700 0.083 0.000 0.949 158 L N 2.432 123.703 121.223 0.080 0.000 2.516 158 L HA 0.460 4.799 4.340 -0.001 0.000 0.267 158 L C -1.215 175.653 176.870 -0.003 0.000 0.957 158 L CA -0.335 54.481 54.840 -0.040 0.000 0.860 158 L CB 1.093 42.937 42.059 -0.359 0.000 1.265 158 L HN 0.188 nan 8.230 nan 0.000 0.403 159 I N 4.495 125.086 120.570 0.035 0.000 2.452 159 I HA 0.208 4.378 4.170 -0.001 0.000 0.287 159 I C 1.147 177.285 176.117 0.036 0.000 1.079 159 I CA 0.504 61.879 61.300 0.124 0.000 1.387 159 I CB 1.350 39.435 38.000 0.142 0.000 1.404 159 I HN 0.879 nan 8.210 nan 0.000 0.522 160 T N 1.903 116.486 114.554 0.048 0.000 3.085 160 T HA -0.022 4.327 4.350 -0.001 0.000 0.241 160 T C 0.771 175.515 174.700 0.073 0.000 0.988 160 T CA -0.070 62.048 62.100 0.031 0.000 1.117 160 T CB 0.073 68.967 68.868 0.043 0.000 0.978 160 T HN 0.651 nan 8.240 nan 0.000 0.454 161 W N 3.335 124.516 121.300 -0.199 0.000 2.269 161 W HA 0.596 5.255 4.660 -0.001 0.000 0.402 161 W C 0.020 176.421 176.519 -0.196 0.000 0.654 161 W CA -1.003 56.198 57.345 -0.239 0.000 2.299 161 W CB -0.194 29.005 29.460 -0.435 0.000 1.621 161 W HN 0.413 nan 8.180 nan 0.000 0.677 162 G N 1.215 109.839 108.800 -0.292 0.000 2.511 162 G HA2 0.437 4.396 3.960 -0.001 0.000 0.316 162 G HA3 0.437 4.396 3.960 -0.001 0.000 0.316 162 G C -1.640 173.039 174.900 -0.368 0.000 1.210 162 G CA -0.818 44.130 45.100 -0.252 0.000 0.969 162 G HN 0.174 nan 8.290 nan 0.000 0.492 163 L N 0.904 121.984 121.223 -0.238 0.000 2.313 163 L HA 0.425 4.765 4.340 -0.001 0.000 0.273 163 L C 0.357 177.140 176.870 -0.144 0.000 1.028 163 L CA -0.291 54.407 54.840 -0.237 0.000 0.871 163 L CB 0.939 42.902 42.059 -0.160 0.000 1.242 163 L HN 0.387 nan 8.230 nan 0.000 0.434 164 T N 3.611 118.072 114.554 -0.154 0.000 2.814 164 T HA 0.364 4.713 4.350 -0.001 0.000 0.297 164 T C -0.446 174.231 174.700 -0.039 0.000 0.956 164 T CA 0.004 62.074 62.100 -0.049 0.000 1.123 164 T CB 1.195 70.157 68.868 0.156 0.000 0.902 164 T HN 0.359 nan 8.240 nan 0.000 0.528 165 V N 4.041 123.930 119.914 -0.041 0.000 2.487 165 V HA 0.804 4.923 4.120 -0.001 0.000 0.298 165 V C -0.372 175.682 176.094 -0.067 0.000 1.028 165 V CA -0.154 62.119 62.300 -0.045 0.000 0.860 165 V CB 1.949 33.760 31.823 -0.020 0.000 0.991 165 V HN 0.955 nan 8.190 nan 0.000 0.427 166 T N 6.488 121.004 114.554 -0.063 0.000 2.916 166 T HA 0.588 4.937 4.350 -0.001 0.000 0.305 166 T C -1.008 173.644 174.700 -0.080 0.000 1.119 166 T CA -0.627 61.393 62.100 -0.133 0.000 1.008 166 T CB 1.702 70.518 68.868 -0.086 0.000 1.129 166 T HN 0.883 nan 8.240 nan 0.000 0.480 167 R N 1.284 121.718 120.500 -0.110 0.000 2.711 167 R HA 0.686 5.026 4.340 -0.001 0.000 0.284 167 R C 0.446 176.808 176.300 0.103 0.000 0.968 167 R CA -0.653 55.448 56.100 0.002 0.000 0.924 167 R CB 1.529 31.840 30.300 0.019 0.000 1.162 167 R HN 0.816 nan 8.270 nan 0.000 0.465 168 G N 2.147 111.029 108.800 0.136 0.000 2.572 168 G HA2 0.180 4.139 3.960 -0.001 0.000 0.261 168 G HA3 0.180 4.139 3.960 -0.001 0.000 0.261 168 G C -1.651 173.405 174.900 0.260 0.000 1.197 168 G CA -1.047 44.166 45.100 0.189 0.000 0.870 168 G HN 0.442 nan 8.290 nan 0.000 0.548 169 P HA -0.102 nan 4.420 nan 0.000 0.214 169 P C 0.410 177.767 177.300 0.094 0.000 1.162 169 P CA 1.364 64.502 63.100 0.063 0.000 0.874 169 P CB 0.187 31.551 31.700 -0.560 0.000 0.784 170 H N -1.350 117.747 119.070 0.046 0.000 2.507 170 H HA 0.347 4.902 4.556 -0.001 0.000 0.281 170 H C 0.038 175.390 175.328 0.041 0.000 1.160 170 H CA -0.708 55.364 56.048 0.041 0.000 0.981 170 H CB 0.295 30.055 29.762 -0.002 0.000 1.665 170 H HN 0.026 nan 8.280 nan 0.000 0.554 171 K N -0.064 120.432 120.400 0.161 0.000 2.331 171 K HA 0.252 4.572 4.320 -0.001 0.000 0.238 171 K C 0.777 177.432 176.600 0.090 0.000 1.058 171 K CA -0.660 55.688 56.287 0.102 0.000 0.871 171 K CB 2.002 34.547 32.500 0.075 0.000 1.292 171 K HN 0.115 nan 8.250 nan 0.000 0.470 172 E N 0.126 120.363 120.200 0.062 0.000 2.406 172 E HA 0.161 4.510 4.350 -0.001 0.000 0.200 172 E C -0.379 176.249 176.600 0.047 0.000 1.034 172 E CA -0.242 56.190 56.400 0.054 0.000 1.057 172 E CB 0.321 30.044 29.700 0.039 0.000 1.751 172 E HN 0.197 nan 8.360 nan 0.000 0.525 173 R N 2.473 122.992 120.500 0.032 0.000 2.638 173 R HA -0.024 4.316 4.340 -0.001 0.000 0.268 173 R C -0.053 176.256 176.300 0.015 0.000 1.006 173 R CA 0.441 56.554 56.100 0.022 0.000 1.088 173 R CB -0.068 30.235 30.300 0.004 0.000 0.950 173 R HN 0.467 nan 8.270 nan 0.000 0.419 174 Q N 1.724 121.529 119.800 0.008 0.000 2.230 174 Q HA 0.323 4.662 4.340 -0.001 0.000 0.248 174 Q C -0.776 175.194 176.000 -0.051 0.000 0.915 174 Q CA -0.768 55.030 55.803 -0.008 0.000 0.900 174 Q CB 0.824 29.565 28.738 0.005 0.000 1.229 174 Q HN 0.326 nan 8.270 nan 0.000 0.439 175 N N 1.807 120.481 118.700 -0.043 0.000 2.479 175 N HA 0.515 5.254 4.740 -0.001 0.000 0.285 175 N C -1.219 174.248 175.510 -0.072 0.000 1.075 175 N CA -0.604 52.412 53.050 -0.057 0.000 0.967 175 N CB 1.039 39.508 38.487 -0.029 0.000 1.137 175 N HN 0.563 nan 8.380 nan 0.000 0.472 176 L N -1.389 119.764 121.223 -0.116 0.000 2.436 176 L HA 1.019 5.358 4.340 -0.001 0.000 0.268 176 L C -0.118 176.637 176.870 -0.192 0.000 0.974 176 L CA -0.734 54.019 54.840 -0.145 0.000 0.826 176 L CB 1.898 43.823 42.059 -0.224 0.000 1.291 176 L HN 0.506 nan 8.230 nan 0.000 0.406 177 G N 2.037 110.674 108.800 -0.272 0.000 2.684 177 G HA2 0.697 4.657 3.960 -0.001 0.000 0.290 177 G HA3 0.697 4.657 3.960 -0.001 0.000 0.290 177 G C -1.630 172.774 174.900 -0.828 0.000 1.425 177 G CA -0.889 43.903 45.100 -0.515 0.000 0.822 177 G HN 0.556 nan 8.290 nan 0.000 0.482 178 I N 0.730 120.808 120.570 -0.819 0.000 2.342 178 I HA 0.459 4.628 4.170 -0.001 0.000 0.291 178 I C -0.969 174.701 176.117 -0.746 0.000 1.010 178 I CA -0.385 60.487 61.300 -0.712 0.000 1.308 178 I CB 0.735 38.389 38.000 -0.576 0.000 1.400 178 I HN 0.284 nan 8.210 nan 0.000 0.488 179 Y N 4.191 124.415 120.300 -0.127 0.000 2.512 179 Y HA 0.556 5.105 4.550 -0.001 0.000 0.348 179 Y C 0.254 176.062 175.900 -0.152 0.000 0.990 179 Y CA -1.194 56.836 58.100 -0.117 0.000 1.033 179 Y CB 1.323 39.717 38.460 -0.109 0.000 1.259 179 Y HN 0.371 nan 8.280 nan 0.000 0.461 180 R N 1.666 122.161 120.500 -0.008 0.000 2.442 180 R HA 0.265 4.604 4.340 -0.001 0.000 0.291 180 R C -0.998 175.221 176.300 -0.134 0.000 1.069 180 R CA 0.029 56.065 56.100 -0.106 0.000 1.022 180 R CB 0.377 30.577 30.300 -0.166 0.000 0.976 180 R HN 0.715 nan 8.270 nan 0.000 0.443 181 Q N 2.509 122.246 119.800 -0.105 0.000 2.347 181 Q HA 0.112 4.451 4.340 -0.001 0.000 0.265 181 Q C -1.211 174.768 176.000 -0.034 0.000 1.024 181 Q CA -0.403 55.362 55.803 -0.063 0.000 0.731 181 Q CB 2.212 30.951 28.738 0.003 0.000 1.245 181 Q HN 0.476 nan 8.270 nan 0.000 0.472 182 Q N 3.086 122.885 119.800 -0.002 0.000 2.286 182 Q HA 0.260 4.600 4.340 -0.001 0.000 0.257 182 Q C -0.964 175.100 176.000 0.106 0.000 0.941 182 Q CA -0.664 55.208 55.803 0.115 0.000 0.912 182 Q CB 0.815 29.736 28.738 0.305 0.000 1.192 182 Q HN 0.559 nan 8.270 nan 0.000 0.410 183 L N 6.685 127.974 121.223 0.109 0.000 2.361 183 L HA 0.162 4.502 4.340 -0.001 0.000 0.278 183 L C 0.081 176.992 176.870 0.068 0.000 1.113 183 L CA 0.650 55.531 54.840 0.069 0.000 0.849 183 L CB 0.501 42.593 42.059 0.056 0.000 1.155 183 L HN 0.838 nan 8.230 nan 0.000 0.452 184 I N 1.879 122.474 120.570 0.041 0.000 4.225 184 I HA 0.700 4.869 4.170 -0.001 0.000 0.327 184 I C 0.407 176.532 176.117 0.013 0.000 1.422 184 I CA -0.018 61.302 61.300 0.035 0.000 1.150 184 I CB 0.271 38.294 38.000 0.038 0.000 1.192 184 I HN 0.645 nan 8.210 nan 0.000 0.440 185 G N 1.342 110.142 108.800 0.001 0.000 2.387 185 G HA2 0.119 4.078 3.960 -0.001 0.000 0.294 185 G HA3 0.119 4.078 3.960 -0.001 0.000 0.294 185 G C -0.114 174.772 174.900 -0.024 0.000 1.509 185 G CA -0.203 44.890 45.100 -0.012 0.000 0.806 185 G HN 0.037 nan 8.290 nan 0.000 0.546 186 K N -0.212 120.174 120.400 -0.024 0.000 2.144 186 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 186 K C 1.133 177.703 176.600 -0.050 0.000 1.047 186 K CA 2.350 58.619 56.287 -0.029 0.000 0.927 186 K CB -0.032 32.453 32.500 -0.025 0.000 0.716 186 K HN 0.554 nan 8.250 nan 0.000 0.454 187 N N -0.424 118.233 118.700 -0.072 0.000 2.387 187 N HA 0.083 4.822 4.740 -0.001 0.000 0.259 187 N C -1.393 174.009 175.510 -0.180 0.000 1.369 187 N CA -0.442 52.534 53.050 -0.123 0.000 0.867 187 N CB 0.614 39.033 38.487 -0.114 0.000 1.341 187 N HN 0.018 nan 8.380 nan 0.000 0.495 188 K N 0.754 121.077 120.400 -0.129 0.000 2.397 188 K HA 0.488 4.808 4.320 -0.001 0.000 0.253 188 K C -1.201 175.357 176.600 -0.069 0.000 0.932 188 K CA -0.669 55.541 56.287 -0.128 0.000 0.795 188 K CB 2.317 34.773 32.500 -0.074 0.000 1.159 188 K HN -0.110 nan 8.250 nan 0.000 0.424 189 L N 2.180 123.374 121.223 -0.049 0.000 2.235 189 L HA 0.556 4.895 4.340 -0.001 0.000 0.260 189 L C -0.276 176.627 176.870 0.054 0.000 1.025 189 L CA -0.922 53.944 54.840 0.043 0.000 0.836 189 L CB 1.159 43.306 42.059 0.146 0.000 1.395 189 L HN 0.513 nan 8.230 nan 0.000 0.443 193 W N 7.118 128.269 121.300 -0.249 0.000 2.296 193 W HA 0.215 4.874 4.660 -0.001 0.000 0.333 193 W C 0.409 176.988 176.519 0.100 0.000 0.931 193 W CA -1.113 56.096 57.345 -0.226 0.000 1.538 193 W CB 0.652 29.962 29.460 -0.250 0.000 1.417 193 W HN 0.516 nan 8.180 nan 0.000 0.380 194 L N 1.457 122.876 121.223 0.326 0.000 2.127 194 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 194 L C 1.453 178.466 176.870 0.239 0.000 1.089 194 L CA 1.562 56.609 54.840 0.346 0.000 0.757 194 L CB -1.325 40.920 42.059 0.310 0.000 0.899 194 L HN 0.172 nan 8.230 nan 0.000 0.434 195 S N -2.487 113.337 115.700 0.207 0.000 2.599 195 S HA 0.341 4.811 4.470 -0.001 0.000 0.294 195 S C 0.362 175.053 174.600 0.152 0.000 1.094 195 S CA -0.628 57.620 58.200 0.079 0.000 0.931 195 S CB 0.697 63.922 63.200 0.041 0.000 1.093 195 S HN 0.409 nan 8.310 nan 0.000 0.488 196 H N 1.632 120.695 119.070 -0.013 0.000 2.749 196 H HA 0.155 4.710 4.556 -0.001 0.000 0.306 196 H C 0.620 175.894 175.328 -0.091 0.000 1.091 196 H CA -0.312 55.696 56.048 -0.067 0.000 1.180 196 H CB -0.110 29.619 29.762 -0.054 0.000 1.349 196 H HN 0.320 nan 8.280 nan 0.000 0.570 197 R N -0.178 120.343 120.500 0.035 0.000 2.428 197 R HA 0.447 4.786 4.340 -0.001 0.000 0.294 197 R C 0.843 177.119 176.300 -0.040 0.000 1.000 197 R CA -0.065 56.034 56.100 -0.002 0.000 0.960 197 R CB 1.077 31.384 30.300 0.012 0.000 1.076 197 R HN 0.175 nan 8.270 nan 0.000 0.475 198 G N 2.314 111.085 108.800 -0.048 0.000 2.723 198 G HA2 -0.506 3.453 3.960 -0.001 0.000 0.356 198 G HA3 -0.506 3.453 3.960 -0.001 0.000 0.356 198 G C 1.081 175.879 174.900 -0.171 0.000 1.164 198 G CA 0.991 46.058 45.100 -0.056 0.000 0.939 198 G HN 0.951 nan 8.290 nan 0.000 0.570 199 G N 0.504 109.185 108.800 -0.199 0.000 2.812 199 G HA2 0.036 3.995 3.960 -0.001 0.000 0.218 199 G HA3 0.036 3.995 3.960 -0.001 0.000 0.218 199 G C 2.251 176.343 174.900 -1.346 0.000 1.287 199 G CA 3.568 48.258 45.100 -0.683 0.000 0.796 199 G HN 1.964 nan 8.290 nan 0.000 0.649 200 A N -0.061 121.748 122.820 -1.686 0.000 1.927 200 A HA -0.074 4.245 4.320 -0.001 0.000 0.220 200 A C 2.463 179.729 177.584 -0.530 0.000 1.185 200 A CA 2.181 53.565 52.037 -1.088 0.000 0.639 200 A CB -0.551 18.258 19.000 -0.318 0.000 0.820 200 A HN 0.532 nan 8.150 nan 0.000 0.451 201 L N 0.152 121.169 121.223 -0.343 0.000 1.976 201 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 201 L C 1.782 178.545 176.870 -0.178 0.000 1.071 201 L CA 2.645 57.370 54.840 -0.193 0.000 0.746 201 L CB -0.749 41.247 42.059 -0.105 0.000 0.890 201 L HN 0.376 nan 8.230 nan 0.000 0.432 202 D N -1.757 118.561 120.400 -0.136 0.000 2.149 202 D HA -0.276 4.363 4.640 -0.001 0.000 0.198 202 D C 1.983 178.238 176.300 -0.076 0.000 0.990 202 D CA 1.657 55.676 54.000 0.031 0.000 0.839 202 D CB -0.347 40.577 40.800 0.205 0.000 0.948 202 D HN 0.532 nan 8.370 nan 0.000 0.460 203 Y N 1.232 121.179 120.300 -0.588 0.000 2.133 203 Y HA -0.246 4.303 4.550 -0.001 0.000 0.287 203 Y C 2.405 177.997 175.900 -0.513 0.000 1.134 203 Y CA 1.398 58.861 58.100 -1.061 0.000 1.133 203 Y CB 0.105 38.023 38.460 -0.903 0.000 0.987 203 Y HN -0.151 nan 8.280 nan 0.000 0.502 204 Q N 0.713 120.309 119.800 -0.340 0.000 2.002 204 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 204 Q C 2.026 177.866 176.000 -0.267 0.000 0.988 204 Q CA 2.184 57.804 55.803 -0.305 0.000 0.843 204 Q CB -0.592 28.007 28.738 -0.232 0.000 0.908 204 Q HN 0.668 nan 8.270 nan 0.000 0.420 205 E N -0.585 119.496 120.200 -0.198 0.000 2.331 205 E HA -0.177 4.173 4.350 -0.001 0.000 0.199 205 E C 1.579 178.053 176.600 -0.209 0.000 1.008 205 E CA 0.468 56.762 56.400 -0.177 0.000 0.843 205 E CB -0.119 29.507 29.700 -0.123 0.000 0.761 205 E HN 0.469 nan 8.360 nan 0.000 0.507 206 W N -0.094 120.966 121.300 -0.400 0.000 2.704 206 W HA -0.017 4.642 4.660 -0.001 0.000 0.266 206 W C 1.287 177.564 176.519 -0.403 0.000 1.266 206 W CA 0.198 57.312 57.345 -0.385 0.000 1.377 206 W CB -0.198 29.116 29.460 -0.244 0.000 1.082 206 W HN 0.017 nan 8.180 nan 0.000 0.608 207 C N 0.933 120.085 119.300 -0.246 0.000 2.456 207 C HA 0.095 4.554 4.460 -0.001 0.000 0.279 207 C C 2.821 177.678 174.990 -0.223 0.000 1.427 207 C CA 1.382 60.239 59.018 -0.269 0.000 1.778 207 C CB -1.521 25.972 27.740 -0.411 0.000 1.842 207 C HN 0.375 nan 8.230 nan 0.000 0.531 208 A N 0.507 123.175 122.820 -0.253 0.000 1.896 208 A HA 0.571 4.890 4.320 -0.001 0.000 0.213 208 A C 1.338 178.753 177.584 -0.281 0.000 1.306 208 A CA 0.844 52.749 52.037 -0.220 0.000 0.626 208 A CB -0.905 17.979 19.000 -0.194 0.000 0.994 208 A HN 0.458 nan 8.150 nan 0.000 0.475 209 A N -0.078 122.473 122.820 -0.448 0.000 2.362 209 A HA 0.505 4.824 4.320 -0.001 0.000 0.276 209 A C -0.079 176.998 177.584 -0.845 0.000 1.153 209 A CA 0.254 51.917 52.037 -0.622 0.000 0.813 209 A CB -0.950 17.430 19.000 -1.034 0.000 1.081 209 A HN 0.907 nan 8.150 nan 0.000 0.507 210 H N -0.995 117.806 119.070 -0.449 0.000 2.944 210 H HA -0.115 4.441 4.556 -0.001 0.000 0.313 210 H C -2.463 172.625 175.328 -0.399 0.000 1.293 210 H CA -0.249 55.491 56.048 -0.513 0.000 1.173 210 H CB -2.038 27.139 29.762 -0.975 0.000 1.420 210 H HN 0.569 nan 8.280 nan 0.000 0.432 211 P HA -0.073 nan 4.420 nan 0.000 0.267 211 P C 1.424 178.723 177.300 -0.001 0.000 1.195 211 P CA 1.846 64.900 63.100 -0.077 0.000 0.773 211 P CB 0.623 32.286 31.700 -0.061 0.000 0.837 212 G N 0.933 109.759 108.800 0.042 0.000 2.855 212 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.231 212 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.231 212 G C 0.448 175.444 174.900 0.160 0.000 1.242 212 G CA 0.672 45.823 45.100 0.085 0.000 0.789 212 G HN 0.652 nan 8.290 nan 0.000 0.517 213 E N 1.906 122.216 120.200 0.183 0.000 2.653 213 E HA 0.297 4.646 4.350 -0.001 0.000 0.264 213 E C 1.259 178.167 176.600 0.514 0.000 0.949 213 E CA 0.231 56.817 56.400 0.310 0.000 0.953 213 E CB 0.254 30.142 29.700 0.313 0.000 0.925 213 E HN 0.592 nan 8.360 nan 0.000 0.475 214 R N 1.884 122.596 120.500 0.354 0.000 2.893 214 R HA 0.133 4.472 4.340 -0.001 0.000 0.279 214 R C -0.299 176.225 176.300 0.373 0.000 1.076 214 R CA -0.157 56.133 56.100 0.317 0.000 1.203 214 R CB 0.296 30.597 30.300 0.002 0.000 1.137 214 R HN 0.425 nan 8.270 nan 0.000 0.541 215 F N 2.241 122.221 119.950 0.051 0.000 2.347 215 F HA 0.366 4.892 4.527 -0.001 0.000 0.366 215 F C -2.171 173.540 175.800 -0.149 0.000 1.107 215 F CA -3.345 54.431 58.000 -0.373 0.000 1.058 215 F CB 1.242 40.181 39.000 -0.102 0.000 1.236 215 F HN 0.216 nan 8.300 nan 0.000 0.456 216 P HA 0.106 nan 4.420 nan 0.000 0.260 216 P C -1.046 175.954 177.300 -0.500 0.000 1.207 216 P CA 0.420 63.303 63.100 -0.362 0.000 0.780 216 P CB 0.593 32.096 31.700 -0.328 0.000 0.789 217 V N 3.341 123.150 119.914 -0.175 0.000 2.962 217 V HA 0.658 4.778 4.120 -0.001 0.000 0.313 217 V C -0.058 176.023 176.094 -0.022 0.000 1.099 217 V CA -0.431 61.746 62.300 -0.204 0.000 0.971 217 V CB 2.517 34.169 31.823 -0.284 0.000 1.028 217 V HN 0.328 nan 8.190 nan 0.000 0.430 218 S N 1.249 116.890 115.700 -0.099 0.000 2.533 218 S HA 0.736 5.205 4.470 -0.001 0.000 0.271 218 S C -1.190 173.388 174.600 -0.035 0.000 1.143 218 S CA -0.544 57.670 58.200 0.023 0.000 0.891 218 S CB 2.130 65.349 63.200 0.033 0.000 1.105 218 S HN 0.515 nan 8.310 nan 0.000 0.468 219 V N 1.807 121.743 119.914 0.037 0.000 2.588 219 V HA 0.849 4.969 4.120 -0.001 0.000 0.304 219 V C -0.256 175.870 176.094 0.054 0.000 1.042 219 V CA -0.735 61.573 62.300 0.013 0.000 0.877 219 V CB 1.616 33.456 31.823 0.028 0.000 0.996 219 V HN 1.012 nan 8.190 nan 0.000 0.425 220 A N 5.906 128.740 122.820 0.022 0.000 2.273 220 A HA 0.827 5.146 4.320 -0.001 0.000 0.315 220 A C -0.763 176.837 177.584 0.028 0.000 1.256 220 A CA -0.445 51.618 52.037 0.044 0.000 0.851 220 A CB 0.440 19.472 19.000 0.053 0.000 1.172 220 A HN 0.607 nan 8.150 nan 0.000 0.508 221 L N 1.335 122.600 121.223 0.071 0.000 2.387 221 L HA 0.651 4.990 4.340 -0.001 0.000 0.266 221 L C 1.471 178.406 176.870 0.109 0.000 1.059 221 L CA 0.804 55.691 54.840 0.078 0.000 0.801 221 L CB 0.006 42.155 42.059 0.150 0.000 1.223 221 L HN 1.289 nan 8.230 nan 0.000 0.456 222 G N 1.007 109.894 108.800 0.145 0.000 2.321 222 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.287 222 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.287 222 G C 0.497 175.496 174.900 0.166 0.000 1.018 222 G CA 0.533 45.744 45.100 0.185 0.000 0.855 222 G HN 1.024 nan 8.290 nan 0.000 0.507 223 A N -0.477 122.446 122.820 0.171 0.000 2.313 223 A HA 0.563 4.882 4.320 -0.001 0.000 0.261 223 A C 0.620 178.311 177.584 0.178 0.000 1.090 223 A CA 0.425 52.548 52.037 0.144 0.000 0.807 223 A CB 0.336 19.395 19.000 0.098 0.000 1.055 223 A HN 0.918 nan 8.150 nan 0.000 0.492 224 D N 1.271 121.761 120.400 0.149 0.000 2.531 224 D HA 0.038 4.677 4.640 -0.001 0.000 0.239 224 D C -1.078 175.331 176.300 0.182 0.000 1.144 224 D CA -0.746 53.351 54.000 0.162 0.000 0.869 224 D CB 0.689 41.563 40.800 0.123 0.000 1.160 224 D HN 0.184 nan 8.370 nan 0.000 0.484 225 P HA -0.202 nan 4.420 nan 0.000 0.218 225 P C 0.860 178.264 177.300 0.174 0.000 1.148 225 P CA 1.343 64.580 63.100 0.227 0.000 0.822 225 P CB 0.023 31.678 31.700 -0.075 0.000 0.784 226 A N -0.787 122.104 122.820 0.118 0.000 2.119 226 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 226 A C 2.140 179.734 177.584 0.015 0.000 1.153 226 A CA 1.594 53.644 52.037 0.022 0.000 0.692 226 A CB -1.327 17.616 19.000 -0.095 0.000 0.799 226 A HN 0.189 nan 8.150 nan 0.000 0.458 227 T N 0.359 114.956 114.554 0.071 0.000 2.953 227 T HA 0.034 4.383 4.350 -0.001 0.000 0.247 227 T C 1.883 176.611 174.700 0.046 0.000 1.029 227 T CA 1.124 63.274 62.100 0.083 0.000 1.144 227 T CB -0.339 68.616 68.868 0.145 0.000 0.870 227 T HN 0.615 nan 8.240 nan 0.000 0.446 228 I N 0.246 120.854 120.570 0.063 0.000 2.252 228 I HA 0.015 4.185 4.170 -0.001 0.000 0.245 228 I C 2.099 178.224 176.117 0.014 0.000 1.102 228 I CA 1.417 62.699 61.300 -0.030 0.000 1.385 228 I CB -0.879 37.107 38.000 -0.024 0.000 1.064 228 I HN 0.107 nan 8.210 nan 0.000 0.414 229 L N 1.710 123.008 121.223 0.125 0.000 2.450 229 L HA -0.031 4.308 4.340 -0.001 0.000 0.224 229 L C 2.542 179.464 176.870 0.087 0.000 1.149 229 L CA 1.043 55.938 54.840 0.091 0.000 0.816 229 L CB -0.693 41.382 42.059 0.026 0.000 0.932 229 L HN 0.439 nan 8.230 nan 0.000 0.449 230 G N -0.977 107.876 108.800 0.088 0.000 2.551 230 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.216 230 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.216 230 G C 1.676 176.597 174.900 0.035 0.000 1.137 230 G CA 0.544 45.742 45.100 0.163 0.000 0.798 230 G HN 0.410 nan 8.290 nan 0.000 0.536 231 A N 0.520 123.305 122.820 -0.057 0.000 2.121 231 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 231 A C 1.987 179.499 177.584 -0.121 0.000 1.154 231 A CA 1.633 53.589 52.037 -0.135 0.000 0.679 231 A CB -0.214 18.650 19.000 -0.227 0.000 0.795 231 A HN 0.828 nan 8.150 nan 0.000 0.458 232 V N -4.146 115.728 119.914 -0.067 0.000 3.176 232 V HA 0.298 4.417 4.120 -0.001 0.000 0.332 232 V C 0.180 176.285 176.094 0.018 0.000 1.414 232 V CA 0.227 62.504 62.300 -0.039 0.000 1.133 232 V CB -0.375 31.437 31.823 -0.019 0.000 1.088 232 V HN 0.149 nan 8.190 nan 0.000 0.473 233 T N 4.113 118.659 114.554 -0.013 0.000 3.390 233 T HA 0.416 4.765 4.350 -0.001 0.000 0.351 233 T C -1.950 172.627 174.700 -0.205 0.000 1.759 233 T CA -0.584 61.473 62.100 -0.070 0.000 1.561 233 T CB 0.949 69.797 68.868 -0.032 0.000 1.011 233 T HN 0.489 nan 8.240 nan 0.000 0.689 241 E N 2.534 122.698 120.200 -0.060 0.000 2.107 241 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 241 E C 0.492 177.097 176.600 0.008 0.000 0.982 241 E CA 1.057 57.421 56.400 -0.060 0.000 0.809 241 E CB -0.095 29.497 29.700 -0.180 0.000 0.756 241 E HN 0.815 nan 8.360 nan 0.000 0.459 242 Y N 0.722 121.039 120.300 0.029 0.000 2.384 242 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 242 Y C 2.145 178.052 175.900 0.013 0.000 1.152 242 Y CA 0.822 58.929 58.100 0.012 0.000 1.258 242 Y CB -0.663 37.796 38.460 -0.000 0.000 0.979 242 Y HN 0.071 nan 8.280 nan 0.000 0.549 243 A N -0.243 122.686 122.820 0.181 0.000 1.840 243 A HA -0.195 4.124 4.320 -0.001 0.000 0.214 243 A C 2.054 179.711 177.584 0.121 0.000 1.198 243 A CA 1.314 53.427 52.037 0.126 0.000 0.608 243 A CB -1.339 17.726 19.000 0.109 0.000 0.839 243 A HN 0.388 nan 8.150 nan 0.000 0.443 244 F N 1.369 121.321 119.950 0.002 0.000 2.192 244 F HA -0.159 4.368 4.527 -0.001 0.000 0.301 244 F C 2.364 178.159 175.800 -0.009 0.000 1.079 244 F CA 0.724 58.717 58.000 -0.012 0.000 1.303 244 F CB -0.563 38.418 39.000 -0.032 0.000 1.024 244 F HN 0.275 nan 8.300 nan 0.000 0.494 245 A N 0.482 123.256 122.820 -0.076 0.000 1.829 245 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 245 A C 2.560 180.021 177.584 -0.205 0.000 1.207 245 A CA 1.867 53.816 52.037 -0.148 0.000 0.622 245 A CB -1.799 17.216 19.000 0.026 0.000 0.846 245 A HN 0.458 nan 8.150 nan 0.000 0.447 246 G N -1.022 107.711 108.800 -0.113 0.000 2.501 246 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.220 246 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.220 246 G C 1.262 176.071 174.900 -0.151 0.000 1.114 246 G CA 0.818 45.840 45.100 -0.129 0.000 0.757 246 G HN 0.442 nan 8.290 nan 0.000 0.559 247 L N -0.287 120.831 121.223 -0.175 0.000 2.627 247 L HA 0.311 4.650 4.340 -0.001 0.000 0.232 247 L C 1.731 178.433 176.870 -0.280 0.000 1.150 247 L CA -0.134 54.607 54.840 -0.165 0.000 0.917 247 L CB 0.159 42.171 42.059 -0.078 0.000 1.104 247 L HN 0.165 nan 8.230 nan 0.000 0.445 248 L N -1.151 119.864 121.223 -0.345 0.000 2.641 248 L HA 0.116 4.455 4.340 -0.001 0.000 0.207 248 L C 2.339 179.074 176.870 -0.224 0.000 1.049 248 L CA 0.916 55.549 54.840 -0.345 0.000 0.866 248 L CB -0.113 41.648 42.059 -0.496 0.000 1.264 248 L HN 0.144 nan 8.230 nan 0.000 0.483 249 R N -1.113 119.226 120.500 -0.269 0.000 2.246 249 R HA 0.383 4.722 4.340 -0.001 0.000 0.199 249 R C 1.386 177.556 176.300 -0.216 0.000 0.984 249 R CA 0.924 56.835 56.100 -0.315 0.000 1.015 249 R CB 0.013 29.913 30.300 -0.667 0.000 0.930 249 R HN 0.270 nan 8.270 nan 0.000 0.475 250 G N 1.052 109.750 108.800 -0.169 0.000 2.659 250 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.212 250 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.212 250 G C 0.455 175.294 174.900 -0.102 0.000 1.226 250 G CA 0.123 45.158 45.100 -0.109 0.000 0.739 250 G HN 0.554 nan 8.290 nan 0.000 0.528 251 T N 0.677 115.154 114.554 -0.128 0.000 2.901 251 T HA 0.563 4.912 4.350 -0.001 0.000 0.301 251 T C 0.390 175.030 174.700 -0.101 0.000 1.012 251 T CA 0.593 62.631 62.100 -0.102 0.000 1.135 251 T CB 2.009 70.813 68.868 -0.107 0.000 0.936 251 T HN 0.633 nan 8.240 nan 0.000 0.539 252 K N 1.726 122.084 120.400 -0.069 0.000 2.508 252 K HA 0.063 4.382 4.320 -0.001 0.000 0.273 252 K C 0.337 176.896 176.600 -0.070 0.000 0.964 252 K CA 0.341 56.592 56.287 -0.059 0.000 0.948 252 K CB 0.115 32.589 32.500 -0.043 0.000 0.917 252 K HN 0.847 nan 8.250 nan 0.000 0.512 253 T N 3.367 117.883 114.554 -0.063 0.000 2.753 253 T HA 0.175 4.524 4.350 -0.001 0.000 0.297 253 T C -0.363 174.268 174.700 -0.116 0.000 0.981 253 T CA -0.690 61.364 62.100 -0.077 0.000 0.956 253 T CB 0.119 68.967 68.868 -0.033 0.000 0.936 253 T HN 0.500 nan 8.240 nan 0.000 0.463 254 E N 2.318 122.449 120.200 -0.115 0.000 2.416 254 E HA 0.458 4.808 4.350 -0.001 0.000 0.254 254 E C -0.463 176.009 176.600 -0.213 0.000 1.241 254 E CA -0.298 56.028 56.400 -0.123 0.000 0.969 254 E CB 1.609 31.261 29.700 -0.080 0.000 0.999 254 E HN 0.501 nan 8.360 nan 0.000 0.481 255 V N 0.317 120.121 119.914 -0.183 0.000 3.088 255 V HA 0.303 4.423 4.120 -0.001 0.000 0.272 255 V C -1.683 174.334 176.094 -0.128 0.000 1.611 255 V CA -0.683 61.474 62.300 -0.239 0.000 0.990 255 V CB 2.065 33.665 31.823 -0.371 0.000 1.234 255 V HN 0.377 nan 8.190 nan 0.000 0.453 256 V N 5.245 125.101 119.914 -0.097 0.000 3.007 256 V HA 0.715 4.835 4.120 -0.001 0.000 0.311 256 V C -0.759 175.320 176.094 -0.025 0.000 1.120 256 V CA -0.787 61.486 62.300 -0.046 0.000 0.980 256 V CB 2.340 34.148 31.823 -0.024 0.000 1.033 256 V HN 0.951 nan 8.190 nan 0.000 0.429 257 K N 2.624 123.018 120.400 -0.011 0.000 2.270 257 K HA 0.375 4.694 4.320 -0.001 0.000 0.276 257 K C -0.139 176.463 176.600 0.003 0.000 1.023 257 K CA -0.053 56.233 56.287 -0.001 0.000 0.955 257 K CB 0.955 33.457 32.500 0.003 0.000 0.975 257 K HN 0.876 nan 8.250 nan 0.000 0.471 258 C N 2.165 121.466 119.300 0.002 0.000 2.705 258 C HA 0.128 4.587 4.460 -0.001 0.000 0.382 258 C C 1.858 176.837 174.990 -0.019 0.000 1.322 258 C CA -0.550 58.465 59.018 -0.004 0.000 2.290 258 C CB -0.233 27.500 27.740 -0.012 0.000 2.650 258 C HN 0.578 nan 8.230 nan 0.000 0.695 259 I N 2.239 122.788 120.570 -0.034 0.000 3.826 259 I HA 0.131 4.301 4.170 -0.001 0.000 0.319 259 I C 1.102 177.107 176.117 -0.187 0.000 1.394 259 I CA 0.861 62.137 61.300 -0.040 0.000 1.197 259 I CB -1.452 36.583 38.000 0.058 0.000 1.096 259 I HN 0.646 nan 8.210 nan 0.000 0.409 260 S N 0.838 116.422 115.700 -0.194 0.000 2.702 260 S HA 0.135 4.604 4.470 -0.001 0.000 0.257 260 S C -0.041 174.500 174.600 -0.098 0.000 0.981 260 S CA -0.472 57.582 58.200 -0.244 0.000 1.414 260 S CB 0.396 63.308 63.200 -0.479 0.000 1.239 260 S HN 0.673 nan 8.310 nan 0.000 0.676 261 N N -0.369 118.295 118.700 -0.059 0.000 3.185 261 N HA 0.298 5.037 4.740 -0.001 0.000 0.238 261 N C -1.854 173.650 175.510 -0.010 0.000 1.451 261 N CA -0.719 52.316 53.050 -0.025 0.000 0.888 261 N CB -0.043 38.422 38.487 -0.037 0.000 1.413 261 N HN -0.271 nan 8.380 nan 0.000 0.511 262 D N -0.211 120.194 120.400 0.008 0.000 2.346 262 D HA 0.179 4.818 4.640 -0.001 0.000 0.248 262 D C -0.427 175.884 176.300 0.018 0.000 1.173 262 D CA 0.251 54.263 54.000 0.020 0.000 0.878 262 D CB -0.240 40.583 40.800 0.039 0.000 0.919 262 D HN 0.343 nan 8.370 nan 0.000 0.513 263 L N 0.952 122.177 121.223 0.002 0.000 2.290 263 L HA 0.261 4.600 4.340 -0.001 0.000 0.284 263 L C 0.605 177.494 176.870 0.032 0.000 1.078 263 L CA -0.331 54.515 54.840 0.009 0.000 0.815 263 L CB 1.070 43.114 42.059 -0.024 0.000 1.162 263 L HN -0.147 nan 8.230 nan 0.000 0.435 264 E N 2.600 122.839 120.200 0.066 0.000 2.167 264 E HA 0.374 4.723 4.350 -0.001 0.000 0.284 264 E C -0.748 175.928 176.600 0.126 0.000 1.016 264 E CA -0.385 56.055 56.400 0.066 0.000 0.817 264 E CB 1.621 31.357 29.700 0.060 0.000 1.080 264 E HN 0.395 nan 8.360 nan 0.000 0.397 265 V N 1.141 121.088 119.914 0.055 0.000 2.960 265 V HA 0.669 4.788 4.120 -0.001 0.000 0.315 265 V C -2.528 173.543 176.094 -0.037 0.000 1.087 265 V CA -2.932 59.426 62.300 0.098 0.000 0.982 265 V CB 1.609 33.479 31.823 0.079 0.000 1.039 265 V HN 0.501 nan 8.190 nan 0.000 0.437 266 P HA 0.110 nan 4.420 nan 0.000 0.264 266 P C 0.462 177.738 177.300 -0.039 0.000 1.193 266 P CA 0.462 63.509 63.100 -0.087 0.000 0.763 266 P CB 1.319 33.045 31.700 0.043 0.000 0.810 267 A N 3.307 126.087 122.820 -0.066 0.000 2.206 267 A HA -0.004 4.316 4.320 -0.001 0.000 0.211 267 A C 1.830 179.415 177.584 0.003 0.000 1.158 267 A CA 0.898 52.918 52.037 -0.027 0.000 0.761 267 A CB -0.576 18.400 19.000 -0.040 0.000 0.801 267 A HN 0.519 nan 8.150 nan 0.000 0.473 268 S N -0.319 115.388 115.700 0.012 0.000 2.554 268 S HA 0.472 4.941 4.470 -0.001 0.000 0.226 268 S C 0.863 175.498 174.600 0.059 0.000 0.980 268 S CA 0.150 58.372 58.200 0.037 0.000 0.939 268 S CB -0.009 63.217 63.200 0.043 0.000 0.832 268 S HN 0.699 nan 8.310 nan 0.000 0.486 269 A N 1.647 124.503 122.820 0.060 0.000 2.483 269 A HA 0.226 4.545 4.320 -0.001 0.000 0.238 269 A C 1.264 178.896 177.584 0.081 0.000 1.070 269 A CA -0.142 51.942 52.037 0.079 0.000 0.770 269 A CB 0.308 19.354 19.000 0.077 0.000 1.008 269 A HN 0.216 nan 8.150 nan 0.000 0.497 270 E N 0.483 120.740 120.200 0.096 0.000 2.047 270 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 270 E C 0.666 177.327 176.600 0.101 0.000 0.987 270 E CA 1.317 57.776 56.400 0.098 0.000 0.799 270 E CB -0.030 29.739 29.700 0.115 0.000 0.752 270 E HN 0.704 nan 8.360 nan 0.000 0.449 271 I N -0.445 120.194 120.570 0.115 0.000 2.722 271 I HA 0.286 4.455 4.170 -0.001 0.000 0.295 271 I C -1.552 174.632 176.117 0.111 0.000 1.161 271 I CA -0.778 60.591 61.300 0.115 0.000 1.032 271 I CB 2.243 40.326 38.000 0.138 0.000 1.244 271 I HN -0.319 nan 8.210 nan 0.000 0.421 272 V N 7.200 127.176 119.914 0.103 0.000 2.604 272 V HA 0.483 4.602 4.120 -0.001 0.000 0.305 272 V C -0.406 175.761 176.094 0.121 0.000 1.043 272 V CA -0.578 61.785 62.300 0.104 0.000 0.888 272 V CB 1.907 33.782 31.823 0.087 0.000 0.995 272 V HN 0.532 nan 8.190 nan 0.000 0.429 273 L N 4.560 125.872 121.223 0.149 0.000 2.294 273 L HA 0.581 4.920 4.340 -0.001 0.000 0.283 273 L C -0.082 176.935 176.870 0.244 0.000 1.015 273 L CA -0.342 54.606 54.840 0.181 0.000 0.831 273 L CB 1.355 43.551 42.059 0.229 0.000 1.217 273 L HN 0.643 nan 8.230 nan 0.000 0.420 274 E N 2.280 122.592 120.200 0.187 0.000 2.179 274 E HA 0.762 5.111 4.350 -0.001 0.000 0.275 274 E C -0.001 176.699 176.600 0.167 0.000 0.945 274 E CA -0.533 55.976 56.400 0.183 0.000 0.792 274 E CB 2.654 32.391 29.700 0.062 0.000 1.125 274 E HN 0.743 nan 8.360 nan 0.000 0.397 275 G N 1.441 110.399 108.800 0.263 0.000 2.500 275 G HA2 0.411 4.370 3.960 -0.001 0.000 0.299 275 G HA3 0.411 4.370 3.960 -0.001 0.000 0.299 275 G C -1.874 173.247 174.900 0.368 0.000 1.242 275 G CA -0.549 44.636 45.100 0.141 0.000 0.859 275 G HN 0.525 nan 8.290 nan 0.000 0.481 276 Y N -1.919 118.545 120.300 0.273 0.000 2.829 276 Y HA 0.846 5.396 4.550 -0.001 0.000 0.322 276 Y C -1.156 174.958 175.900 0.358 0.000 1.357 276 Y CA -1.707 56.552 58.100 0.265 0.000 1.081 276 Y CB 1.324 39.876 38.460 0.152 0.000 1.339 276 Y HN 0.510 nan 8.280 nan 0.000 0.469 277 I N 1.954 122.874 120.570 0.583 0.000 2.468 277 I HA 0.245 4.414 4.170 -0.001 0.000 0.285 277 I C -0.926 175.532 176.117 0.568 0.000 1.039 277 I CA -0.895 60.691 61.300 0.476 0.000 1.074 277 I CB 1.841 40.117 38.000 0.461 0.000 1.228 277 I HN 0.521 nan 8.210 nan 0.000 0.436 278 E N 6.819 127.299 120.200 0.467 0.000 2.166 278 E HA 0.136 4.486 4.350 -0.001 0.000 0.279 278 E C -0.362 176.436 176.600 0.330 0.000 1.095 278 E CA -0.226 56.413 56.400 0.398 0.000 0.888 278 E CB 0.772 30.672 29.700 0.334 0.000 1.041 278 E HN 0.487 nan 8.360 nan 0.000 0.414 279 Q N 0.579 120.574 119.800 0.325 0.000 2.333 279 Q HA 0.102 4.441 4.340 -0.001 0.000 0.299 279 Q C 1.132 177.254 176.000 0.203 0.000 1.067 279 Q CA 0.899 56.872 55.803 0.283 0.000 0.943 279 Q CB 0.320 29.153 28.738 0.158 0.000 1.233 279 Q HN 0.874 nan 8.270 nan 0.000 0.401 280 G N 1.633 110.547 108.800 0.190 0.000 2.304 280 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.252 280 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.252 280 G C 0.125 175.094 174.900 0.115 0.000 1.014 280 G CA 0.457 45.633 45.100 0.126 0.000 0.619 280 G HN 0.657 nan 8.290 nan 0.000 0.525 281 E N 1.870 122.153 120.200 0.138 0.000 2.152 281 E HA 0.514 4.863 4.350 -0.001 0.000 0.285 281 E C 0.458 177.109 176.600 0.084 0.000 1.043 281 E CA 0.455 56.919 56.400 0.107 0.000 0.839 281 E CB 0.395 30.168 29.700 0.122 0.000 1.069 281 E HN 0.514 nan 8.360 nan 0.000 0.399 282 T N 0.560 115.149 114.554 0.059 0.000 2.841 282 T HA 0.833 5.182 4.350 -0.001 0.000 0.296 282 T C -0.891 173.833 174.700 0.040 0.000 1.166 282 T CA -0.799 61.325 62.100 0.040 0.000 1.007 282 T CB 1.755 70.638 68.868 0.024 0.000 1.253 282 T HN 0.419 nan 8.240 nan 0.000 0.511 283 A N 1.396 124.245 122.820 0.048 0.000 2.539 283 A HA 0.888 5.207 4.320 -0.001 0.000 0.296 283 A C -3.073 174.560 177.584 0.082 0.000 1.073 283 A CA -1.911 50.159 52.037 0.057 0.000 0.700 283 A CB 1.483 20.517 19.000 0.055 0.000 1.296 283 A HN 0.728 nan 8.150 nan 0.000 0.405 284 P HA 0.105 nan 4.420 nan 0.000 0.280 284 P C -0.563 176.819 177.300 0.137 0.000 1.300 284 P CA 0.106 63.263 63.100 0.096 0.000 0.785 284 P CB 0.771 32.508 31.700 0.061 0.000 0.874 285 E N 3.947 124.283 120.200 0.226 0.000 1.795 285 E HA 0.146 4.495 4.350 -0.001 0.000 0.261 285 E C 0.829 177.544 176.600 0.190 0.000 1.238 285 E CA -0.365 56.184 56.400 0.247 0.000 1.001 285 E CB -0.135 29.760 29.700 0.325 0.000 1.065 285 E HN 0.513 nan 8.360 nan 0.000 0.418 286 G N 5.472 114.323 108.800 0.084 0.000 3.014 286 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.239 286 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.239 286 G C -2.143 172.710 174.900 -0.078 0.000 1.249 286 G CA -0.870 44.220 45.100 -0.017 0.000 0.867 286 G HN 0.484 nan 8.290 nan 0.000 0.607 287 P HA 0.115 nan 4.420 nan 0.000 0.265 287 P C -1.284 175.957 177.300 -0.098 0.000 1.193 287 P CA 0.530 63.629 63.100 -0.003 0.000 0.765 287 P CB 0.423 32.133 31.700 0.017 0.000 0.823 288 Y N 0.341 120.827 120.300 0.310 0.000 2.581 288 Y HA 0.524 5.073 4.550 -0.001 0.000 0.345 288 Y C 0.882 176.929 175.900 0.245 0.000 1.036 288 Y CA -0.621 57.666 58.100 0.312 0.000 1.042 288 Y CB 1.944 40.526 38.460 0.203 0.000 1.289 288 Y HN 0.412 nan 8.280 nan 0.000 0.471 289 G N 1.877 110.875 108.800 0.331 0.000 2.327 289 G HA2 0.452 4.411 3.960 -0.001 0.000 0.302 289 G HA3 0.452 4.411 3.960 -0.001 0.000 0.302 289 G C -0.758 174.243 174.900 0.167 0.000 1.113 289 G CA -0.461 44.581 45.100 -0.096 0.000 0.921 289 G HN 0.567 nan 8.290 nan 0.000 0.425 290 D N 0.431 120.898 120.400 0.112 0.000 2.539 290 D HA 0.081 4.720 4.640 -0.001 0.000 0.280 290 D C 1.569 177.948 176.300 0.132 0.000 1.208 290 D CA -0.651 53.460 54.000 0.184 0.000 1.088 290 D CB 0.063 40.989 40.800 0.210 0.000 1.149 290 D HN 0.490 nan 8.370 nan 0.000 0.596 291 H N -1.892 117.252 119.070 0.123 0.000 2.560 291 H HA -0.062 4.494 4.556 -0.001 0.000 0.283 291 H C 1.137 176.544 175.328 0.133 0.000 1.028 291 H CA 1.585 57.702 56.048 0.116 0.000 1.221 291 H CB -1.004 28.817 29.762 0.099 0.000 1.363 291 H HN 0.476 nan 8.280 nan 0.000 0.594 292 T N -3.792 110.568 114.554 -0.323 0.000 3.081 292 T HA 0.269 4.618 4.350 -0.001 0.000 0.255 292 T C 1.735 176.472 174.700 0.061 0.000 1.113 292 T CA 0.657 62.701 62.100 -0.094 0.000 1.082 292 T CB -0.353 68.500 68.868 -0.025 0.000 0.939 292 T HN 0.598 nan 8.240 nan 0.000 0.506 293 G N 0.218 108.961 108.800 -0.095 0.000 2.141 293 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.242 293 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.242 293 G C -0.205 174.353 174.900 -0.570 0.000 0.982 293 G CA 0.316 45.208 45.100 -0.348 0.000 0.662 293 G HN 0.638 nan 8.290 nan 0.000 0.527 294 Y N -1.647 118.565 120.300 -0.146 0.000 2.693 294 Y HA 0.728 5.277 4.550 -0.001 0.000 0.331 294 Y C 0.021 175.833 175.900 -0.146 0.000 1.092 294 Y CA -1.696 56.357 58.100 -0.079 0.000 1.131 294 Y CB 0.912 39.443 38.460 0.119 0.000 1.318 294 Y HN 0.044 nan 8.280 nan 0.000 0.510 295 Y N 2.048 122.457 120.300 0.182 0.000 2.335 295 Y HA 0.236 4.786 4.550 -0.001 0.000 0.339 295 Y C 0.190 176.174 175.900 0.140 0.000 0.987 295 Y CA -1.207 56.977 58.100 0.139 0.000 1.140 295 Y CB 0.549 39.058 38.460 0.082 0.000 1.173 295 Y HN 0.469 nan 8.280 nan 0.000 0.486 296 N N 1.895 120.763 118.700 0.280 0.000 2.525 296 N HA 0.069 4.808 4.740 -0.001 0.000 0.271 296 N C -0.283 175.349 175.510 0.204 0.000 1.194 296 N CA -0.467 52.712 53.050 0.216 0.000 0.964 296 N CB 1.230 39.837 38.487 0.201 0.000 1.126 296 N HN 0.530 nan 8.380 nan 0.000 0.452 297 E N 0.315 120.603 120.200 0.146 0.000 2.342 297 E HA 0.223 4.572 4.350 -0.001 0.000 0.257 297 E C -0.339 176.347 176.600 0.144 0.000 1.150 297 E CA -0.725 55.744 56.400 0.116 0.000 0.926 297 E CB 0.873 30.615 29.700 0.070 0.000 1.074 297 E HN 0.366 nan 8.360 nan 0.000 0.449 298 V N 2.490 122.472 119.914 0.113 0.000 3.032 298 V HA 0.121 4.240 4.120 -0.001 0.000 0.307 298 V C 0.360 176.547 176.094 0.154 0.000 1.097 298 V CA 0.722 63.100 62.300 0.130 0.000 1.191 298 V CB 0.494 32.364 31.823 0.080 0.000 0.964 298 V HN 0.649 nan 8.190 nan 0.000 0.494 299 D N 0.580 121.100 120.400 0.199 0.000 2.685 299 D HA 0.240 4.879 4.640 -0.001 0.000 0.236 299 D C -1.176 175.193 176.300 0.115 0.000 1.233 299 D CA -0.399 53.688 54.000 0.145 0.000 0.760 299 D CB 2.396 43.350 40.800 0.257 0.000 1.410 299 D HN 0.487 nan 8.370 nan 0.000 0.439 300 S N 1.198 116.832 115.700 -0.110 0.000 2.525 300 S HA 0.714 5.183 4.470 -0.001 0.000 0.278 300 S C -0.683 173.681 174.600 -0.393 0.000 1.234 300 S CA -0.302 57.838 58.200 -0.100 0.000 1.058 300 S CB 0.472 63.627 63.200 -0.074 0.000 0.983 300 S HN 0.233 nan 8.310 nan 0.000 0.495 301 F N 1.438 121.378 119.950 -0.016 0.000 2.626 301 F HA 0.447 4.973 4.527 -0.001 0.000 0.311 301 F C -2.467 173.246 175.800 -0.145 0.000 1.088 301 F CA -2.270 55.677 58.000 -0.087 0.000 0.949 301 F CB 1.196 40.117 39.000 -0.132 0.000 1.322 301 F HN 0.303 nan 8.300 nan 0.000 0.461 302 P HA 0.010 nan 4.420 nan 0.000 0.264 302 P C -0.914 176.297 177.300 -0.149 0.000 1.183 302 P CA 0.144 63.134 63.100 -0.184 0.000 0.763 302 P CB 0.632 32.031 31.700 -0.501 0.000 0.807 303 V N 6.143 126.030 119.914 -0.045 0.000 2.465 303 V HA 0.377 4.496 4.120 -0.001 0.000 0.279 303 V C -0.895 175.224 176.094 0.041 0.000 1.045 303 V CA -0.706 61.591 62.300 -0.004 0.000 0.938 303 V CB -0.140 31.691 31.823 0.014 0.000 0.986 303 V HN 0.377 nan 8.190 nan 0.000 0.467 304 F N 5.659 125.519 119.950 -0.149 0.000 2.391 304 F HA 0.504 5.030 4.527 -0.001 0.000 0.359 304 F C 0.397 176.086 175.800 -0.184 0.000 1.122 304 F CA -0.503 57.402 58.000 -0.159 0.000 1.120 304 F CB 1.133 40.046 39.000 -0.145 0.000 1.142 304 F HN 0.516 nan 8.300 nan 0.000 0.483 305 T N 6.413 120.630 114.554 -0.562 0.000 2.733 305 T HA 0.325 4.674 4.350 -0.001 0.000 0.294 305 T C -0.334 173.779 174.700 -0.977 0.000 0.956 305 T CA -0.439 61.219 62.100 -0.737 0.000 0.987 305 T CB 1.102 69.463 68.868 -0.846 0.000 0.920 305 T HN 0.311 nan 8.240 nan 0.000 0.470 306 V N 4.609 124.054 119.914 -0.782 0.000 2.432 306 V HA 0.319 4.438 4.120 -0.001 0.000 0.275 306 V C 1.469 177.419 176.094 -0.240 0.000 1.043 306 V CA -0.290 61.657 62.300 -0.589 0.000 0.925 306 V CB 1.115 32.667 31.823 -0.453 0.000 0.985 306 V HN 1.126 nan 8.190 nan 0.000 0.466 307 T N 1.194 115.712 114.554 -0.059 0.000 3.111 307 T HA 0.175 4.524 4.350 -0.001 0.000 0.236 307 T C 0.533 175.308 174.700 0.125 0.000 0.984 307 T CA 0.186 62.351 62.100 0.107 0.000 1.195 307 T CB 0.037 69.110 68.868 0.341 0.000 0.929 307 T HN 0.578 nan 8.240 nan 0.000 0.431 308 H N 0.237 119.308 119.070 0.001 0.000 2.479 308 H HA 0.726 5.282 4.556 -0.001 0.000 0.335 308 H C -0.705 174.633 175.328 0.017 0.000 1.142 308 H CA -1.418 54.641 56.048 0.018 0.000 1.234 308 H CB 1.225 31.010 29.762 0.039 0.000 1.503 308 H HN 0.287 nan 8.280 nan 0.000 0.510 309 I N 2.425 123.071 120.570 0.126 0.000 2.542 309 I HA 0.118 4.287 4.170 -0.001 0.000 0.278 309 I C -0.000 176.168 176.117 0.086 0.000 1.069 309 I CA -0.503 60.852 61.300 0.091 0.000 1.100 309 I CB 1.222 39.252 38.000 0.049 0.000 1.204 309 I HN 0.603 nan 8.210 nan 0.000 0.470 310 T N 3.879 118.492 114.554 0.099 0.000 2.902 310 T HA 0.783 5.133 4.350 -0.001 0.000 0.280 310 T C -0.577 174.170 174.700 0.077 0.000 0.992 310 T CA -0.148 62.002 62.100 0.083 0.000 1.015 310 T CB 1.974 70.892 68.868 0.083 0.000 1.044 310 T HN 0.718 nan 8.240 nan 0.000 0.520 311 Q N 0.366 120.207 119.800 0.068 0.000 2.848 311 Q HA 0.378 4.717 4.340 -0.001 0.000 0.288 311 Q C -1.379 174.658 176.000 0.061 0.000 0.907 311 Q CA -1.293 54.552 55.803 0.071 0.000 0.792 311 Q CB 0.983 29.767 28.738 0.077 0.000 1.534 311 Q HN 0.747 nan 8.270 nan 0.000 0.419 312 R N 0.449 120.987 120.500 0.064 0.000 2.637 312 R HA 0.282 4.621 4.340 -0.001 0.000 0.269 312 R C -0.161 176.170 176.300 0.052 0.000 1.089 312 R CA -0.738 55.395 56.100 0.055 0.000 1.177 312 R CB 0.472 30.805 30.300 0.056 0.000 1.091 312 R HN 0.496 nan 8.270 nan 0.000 0.540 313 E N 2.077 122.304 120.200 0.044 0.000 2.360 313 E HA -0.055 4.294 4.350 -0.001 0.000 0.269 313 E C -0.492 176.135 176.600 0.044 0.000 1.022 313 E CA 0.391 56.815 56.400 0.041 0.000 0.887 313 E CB 0.453 30.173 29.700 0.033 0.000 0.990 313 E HN 0.519 nan 8.360 nan 0.000 0.426 314 D N 0.483 120.911 120.400 0.046 0.000 2.800 314 D HA -0.196 4.444 4.640 -0.001 0.000 0.232 314 D C -0.107 176.229 176.300 0.060 0.000 1.137 314 D CA 0.862 54.892 54.000 0.049 0.000 0.718 314 D CB -1.518 39.306 40.800 0.040 0.000 1.084 314 D HN 0.494 nan 8.370 nan 0.000 0.432 315 A N 0.418 123.280 122.820 0.070 0.000 2.466 315 A HA 0.464 4.784 4.320 -0.001 0.000 0.238 315 A C 0.867 178.514 177.584 0.104 0.000 1.074 315 A CA 0.034 52.123 52.037 0.087 0.000 0.774 315 A CB 0.356 19.413 19.000 0.096 0.000 1.015 315 A HN 0.514 nan 8.150 nan 0.000 0.498 316 I N -1.446 119.194 120.570 0.117 0.000 2.740 316 I HA 0.643 4.812 4.170 -0.001 0.000 0.303 316 I C -0.887 175.352 176.117 0.202 0.000 1.044 316 I CA -0.971 60.413 61.300 0.139 0.000 1.064 316 I CB 1.924 39.982 38.000 0.096 0.000 1.249 316 I HN 0.581 nan 8.210 nan 0.000 0.433 317 Y N 4.630 124.982 120.300 0.087 0.000 2.385 317 Y HA 0.428 4.977 4.550 -0.001 0.000 0.341 317 Y C -0.654 175.343 175.900 0.162 0.000 0.965 317 Y CA -0.437 57.723 58.100 0.099 0.000 1.180 317 Y CB 0.311 38.797 38.460 0.042 0.000 1.139 317 Y HN 0.708 nan 8.280 nan 0.000 0.502 318 H N 4.143 122.961 119.070 -0.420 0.000 2.552 318 H HA 0.562 5.117 4.556 -0.001 0.000 0.311 318 H C -1.103 173.923 175.328 -0.503 0.000 1.071 318 H CA -0.211 55.641 56.048 -0.326 0.000 1.307 318 H CB 1.078 30.788 29.762 -0.088 0.000 1.416 318 H HN 0.597 nan 8.280 nan 0.000 0.464 319 S N 3.399 118.865 115.700 -0.391 0.000 2.588 319 S HA 0.686 5.155 4.470 -0.001 0.000 0.275 319 S C -0.604 173.889 174.600 -0.178 0.000 1.130 319 S CA -0.093 57.893 58.200 -0.356 0.000 0.855 319 S CB 1.024 64.096 63.200 -0.214 0.000 1.116 319 S HN 0.921 nan 8.310 nan 0.000 0.472 320 T N 0.047 114.531 114.554 -0.117 0.000 2.807 320 T HA 0.825 5.174 4.350 -0.001 0.000 0.277 320 T C -1.117 173.595 174.700 0.020 0.000 1.006 320 T CA -0.612 61.434 62.100 -0.090 0.000 1.006 320 T CB 1.130 69.870 68.868 -0.213 0.000 1.274 320 T HN 1.116 nan 8.240 nan 0.000 0.569 321 Y N -1.112 119.171 120.300 -0.029 0.000 2.562 321 Y HA 0.774 5.323 4.550 -0.001 0.000 0.345 321 Y C -0.582 175.372 175.900 0.090 0.000 1.045 321 Y CA -1.066 57.019 58.100 -0.025 0.000 1.028 321 Y CB 1.265 39.656 38.460 -0.114 0.000 1.297 321 Y HN 1.020 nan 8.280 nan 0.000 0.463 322 T N -0.368 114.341 114.554 0.259 0.000 2.926 322 T HA 0.983 5.332 4.350 -0.001 0.000 0.289 322 T C 0.062 175.152 174.700 0.651 0.000 1.054 322 T CA -0.460 61.815 62.100 0.292 0.000 1.015 322 T CB 1.564 70.587 68.868 0.257 0.000 1.167 322 T HN 1.953 nan 8.240 nan 0.000 0.526 323 G N 0.284 109.319 108.800 0.392 0.000 2.362 323 G HA2 0.336 4.295 3.960 -0.001 0.000 0.288 323 G HA3 0.336 4.295 3.960 -0.001 0.000 0.288 323 G C -1.031 173.898 174.900 0.048 0.000 1.305 323 G CA -1.101 44.102 45.100 0.172 0.000 0.910 323 G HN 0.816 nan 8.290 nan 0.000 0.518 324 R N 1.666 122.077 120.500 -0.148 0.000 2.730 324 R HA 0.157 4.497 4.340 -0.001 0.000 0.327 324 R C -1.593 174.728 176.300 0.035 0.000 0.825 324 R CA 0.183 56.220 56.100 -0.106 0.000 1.130 324 R CB -0.101 30.089 30.300 -0.182 0.000 0.883 324 R HN 0.410 nan 8.270 nan 0.000 0.407 325 P HA 0.088 nan 4.420 nan 0.000 0.269 325 P C -2.475 174.879 177.300 0.090 0.000 1.215 325 P CA -1.058 62.100 63.100 0.097 0.000 0.780 325 P CB 0.275 32.039 31.700 0.107 0.000 0.898 326 P HA 0.197 nan 4.420 nan 0.000 0.274 326 P C -0.855 176.525 177.300 0.135 0.000 1.231 326 P CA 0.324 63.493 63.100 0.114 0.000 0.790 326 P CB 0.714 32.481 31.700 0.112 0.000 0.951 327 D N -0.854 119.586 120.400 0.067 0.000 2.653 327 D HA 0.069 4.708 4.640 -0.001 0.000 0.258 327 D C 0.684 176.890 176.300 -0.156 0.000 1.252 327 D CA -0.690 53.261 54.000 -0.081 0.000 0.777 327 D CB 0.546 41.276 40.800 -0.115 0.000 1.339 327 D HN 0.267 nan 8.370 nan 0.000 0.422 328 E N -0.227 119.775 120.200 -0.331 0.000 2.095 328 E HA -0.205 4.145 4.350 -0.001 0.000 0.212 328 E C -0.862 175.661 176.600 -0.128 0.000 1.044 328 E CA 2.499 58.778 56.400 -0.202 0.000 0.857 328 E CB -1.065 28.465 29.700 -0.284 0.000 0.764 328 E HN 0.488 nan 8.360 nan 0.000 0.462 329 P HA -0.236 nan 4.420 nan 0.000 0.214 329 P C 1.352 178.637 177.300 -0.025 0.000 1.163 329 P CA 2.184 65.246 63.100 -0.062 0.000 0.889 329 P CB -0.157 31.518 31.700 -0.042 0.000 0.790 330 A N -0.064 122.763 122.820 0.012 0.000 1.917 330 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 330 A C 2.506 180.115 177.584 0.041 0.000 1.182 330 A CA 2.464 54.532 52.037 0.052 0.000 0.633 330 A CB -1.809 17.241 19.000 0.083 0.000 0.819 330 A HN 0.122 nan 8.150 nan 0.000 0.448 331 V N -0.245 119.686 119.914 0.028 0.000 2.759 331 V HA -0.186 3.934 4.120 -0.001 0.000 0.256 331 V C 2.387 178.495 176.094 0.024 0.000 1.080 331 V CA 1.589 63.914 62.300 0.042 0.000 1.101 331 V CB -0.652 31.199 31.823 0.045 0.000 0.698 331 V HN 0.544 nan 8.190 nan 0.000 0.477 332 L N 0.135 121.347 121.223 -0.018 0.000 2.162 332 L HA 0.066 4.406 4.340 -0.001 0.000 0.205 332 L C 2.619 179.492 176.870 0.004 0.000 1.086 332 L CA 1.413 56.217 54.840 -0.059 0.000 0.778 332 L CB -0.932 41.054 42.059 -0.121 0.000 0.928 332 L HN 0.440 nan 8.230 nan 0.000 0.446 333 G N -0.528 108.285 108.800 0.022 0.000 2.404 333 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 333 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 333 G C 1.644 176.599 174.900 0.091 0.000 1.174 333 G CA 0.866 45.996 45.100 0.051 0.000 0.780 333 G HN 0.190 nan 8.290 nan 0.000 0.537 334 V N 1.141 121.104 119.914 0.082 0.000 2.469 334 V HA -0.048 4.072 4.120 -0.001 0.000 0.251 334 V C 2.952 179.139 176.094 0.155 0.000 1.064 334 V CA 2.553 64.927 62.300 0.122 0.000 1.066 334 V CB -0.478 31.435 31.823 0.150 0.000 0.667 334 V HN 0.452 nan 8.190 nan 0.000 0.461 335 A N -0.395 122.495 122.820 0.115 0.000 1.844 335 A HA 0.040 4.359 4.320 -0.001 0.000 0.212 335 A C 2.078 179.748 177.584 0.143 0.000 1.221 335 A CA 1.450 53.553 52.037 0.109 0.000 0.607 335 A CB -0.644 18.389 19.000 0.056 0.000 0.878 335 A HN 0.491 nan 8.150 nan 0.000 0.451 336 L N 0.252 121.558 121.223 0.138 0.000 2.043 336 L HA -0.282 4.058 4.340 -0.001 0.000 0.212 336 L C 2.325 179.428 176.870 0.387 0.000 1.075 336 L CA 1.751 56.720 54.840 0.216 0.000 0.752 336 L CB -0.933 41.252 42.059 0.210 0.000 0.891 336 L HN 0.512 nan 8.230 nan 0.000 0.432 337 N N -0.331 118.599 118.700 0.383 0.000 2.192 337 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 337 N C 1.572 177.390 175.510 0.513 0.000 1.013 337 N CA 0.930 54.304 53.050 0.540 0.000 0.863 337 N CB -0.055 38.668 38.487 0.393 0.000 0.990 337 N HN 0.379 nan 8.380 nan 0.000 0.430 338 E N 0.680 121.078 120.200 0.331 0.000 2.267 338 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 338 E C 2.161 178.892 176.600 0.218 0.000 0.998 338 E CA 0.757 57.307 56.400 0.251 0.000 0.830 338 E CB -0.209 29.596 29.700 0.174 0.000 0.751 338 E HN 0.452 nan 8.360 nan 0.000 0.491 339 V N -2.202 117.837 119.914 0.207 0.000 2.788 339 V HA -0.075 4.045 4.120 -0.001 0.000 0.251 339 V C 1.900 177.991 176.094 -0.005 0.000 1.068 339 V CA 0.934 63.260 62.300 0.043 0.000 1.090 339 V CB -0.750 31.016 31.823 -0.095 0.000 0.710 339 V HN -0.033 nan 8.190 nan 0.000 0.467 340 F N 0.520 120.578 119.950 0.179 0.000 2.456 340 F HA 0.129 4.655 4.527 -0.001 0.000 0.298 340 F C 2.341 178.238 175.800 0.163 0.000 1.104 340 F CA 1.284 59.408 58.000 0.207 0.000 1.435 340 F CB -0.621 38.614 39.000 0.392 0.000 1.078 340 F HN 0.010 nan 8.300 nan 0.000 0.546 341 V N 1.131 121.239 119.914 0.323 0.000 2.252 341 V HA -0.264 3.855 4.120 -0.001 0.000 0.249 341 V C -0.274 175.897 176.094 0.127 0.000 1.056 341 V CA 2.140 64.558 62.300 0.197 0.000 1.022 341 V CB -1.833 30.110 31.823 0.200 0.000 0.641 341 V HN 0.197 nan 8.190 nan 0.000 0.445 342 P HA -0.093 nan 4.420 nan 0.000 0.217 342 P C 1.816 179.169 177.300 0.089 0.000 1.150 342 P CA 1.430 64.576 63.100 0.075 0.000 0.832 342 P CB -0.069 31.663 31.700 0.054 0.000 0.787 343 I N -1.615 119.029 120.570 0.123 0.000 2.286 343 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 343 I C 2.321 178.608 176.117 0.282 0.000 1.115 343 I CA 1.171 62.575 61.300 0.173 0.000 1.392 343 I CB -0.501 37.600 38.000 0.169 0.000 1.065 343 I HN -0.048 nan 8.210 nan 0.000 0.418 344 L N 0.329 121.715 121.223 0.271 0.000 2.023 344 L HA -0.230 4.109 4.340 -0.001 0.000 0.205 344 L C 2.735 179.632 176.870 0.045 0.000 1.073 344 L CA 1.517 56.496 54.840 0.232 0.000 0.745 344 L CB -0.254 41.791 42.059 -0.023 0.000 0.900 344 L HN 0.235 nan 8.230 nan 0.000 0.435 345 Q N -0.490 119.331 119.800 0.034 0.000 2.181 345 Q HA -0.307 4.032 4.340 -0.001 0.000 0.205 345 Q C 2.093 178.072 176.000 -0.036 0.000 0.980 345 Q CA 1.687 57.497 55.803 0.012 0.000 0.862 345 Q CB -0.158 28.595 28.738 0.024 0.000 0.905 345 Q HN 0.394 nan 8.270 nan 0.000 0.429 346 K N 0.545 120.929 120.400 -0.028 0.000 2.147 346 K HA -0.247 4.072 4.320 -0.001 0.000 0.205 346 K C 2.063 178.560 176.600 -0.172 0.000 1.049 346 K CA 1.362 57.617 56.287 -0.052 0.000 0.936 346 K CB 0.156 32.659 32.500 0.006 0.000 0.722 346 K HN 0.002 nan 8.250 nan 0.000 0.446 347 Q N -0.637 118.954 119.800 -0.348 0.000 2.250 347 Q HA 0.066 4.405 4.340 -0.001 0.000 0.200 347 Q C -0.515 174.842 176.000 -1.071 0.000 0.941 347 Q CA 0.965 56.284 55.803 -0.808 0.000 0.872 347 Q CB 0.499 28.380 28.738 -1.429 0.000 0.965 347 Q HN 0.194 nan 8.270 nan 0.000 0.480 348 F N -0.177 119.626 119.950 -0.245 0.000 2.686 348 F HA 0.392 4.919 4.527 -0.001 0.000 0.365 348 F C -1.976 173.756 175.800 -0.114 0.000 1.196 348 F CA -2.192 55.703 58.000 -0.175 0.000 1.198 348 F CB 1.775 40.639 39.000 -0.227 0.000 1.454 348 F HN -0.015 nan 8.300 nan 0.000 0.539 349 P HA -0.212 nan 4.420 nan 0.000 0.223 349 P C 1.509 178.835 177.300 0.043 0.000 1.144 349 P CA 1.240 64.356 63.100 0.027 0.000 0.783 349 P CB 0.193 31.902 31.700 0.016 0.000 0.771 350 E N -0.387 119.851 120.200 0.064 0.000 2.208 350 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 350 E C 0.746 177.317 176.600 -0.049 0.000 0.988 350 E CA 0.636 57.040 56.400 0.007 0.000 0.828 350 E CB -0.747 28.930 29.700 -0.038 0.000 0.763 350 E HN 0.180 nan 8.360 nan 0.000 0.478 351 I N 2.850 123.402 120.570 -0.030 0.000 2.742 351 I HA -0.089 4.080 4.170 -0.001 0.000 0.287 351 I C 1.431 177.543 176.117 -0.007 0.000 1.186 351 I CA 0.118 61.394 61.300 -0.041 0.000 1.417 351 I CB 0.936 38.919 38.000 -0.029 0.000 1.377 351 I HN -0.099 nan 8.210 nan 0.000 0.556 352 V N 4.769 124.679 119.914 -0.008 0.000 2.949 352 V HA 0.102 4.221 4.120 -0.001 0.000 0.245 352 V C 0.410 176.520 176.094 0.027 0.000 1.086 352 V CA 0.993 63.298 62.300 0.007 0.000 1.097 352 V CB -0.019 31.803 31.823 -0.002 0.000 0.762 352 V HN 0.814 nan 8.190 nan 0.000 0.470 353 D N -1.663 118.763 120.400 0.043 0.000 2.717 353 D HA 0.331 4.970 4.640 -0.001 0.000 0.223 353 D C -1.809 174.584 176.300 0.155 0.000 1.240 353 D CA -0.383 53.663 54.000 0.075 0.000 0.801 353 D CB 2.171 42.984 40.800 0.021 0.000 1.556 353 D HN -0.018 nan 8.370 nan 0.000 0.462 354 F N 4.002 123.944 119.950 -0.015 0.000 2.612 354 F HA 0.498 5.024 4.527 -0.001 0.000 0.332 354 F C -2.084 173.746 175.800 0.050 0.000 1.167 354 F CA -0.680 57.293 58.000 -0.045 0.000 0.970 354 F CB 1.010 39.949 39.000 -0.102 0.000 1.234 354 F HN 0.281 nan 8.300 nan 0.000 0.453 355 Y N 6.256 126.279 120.300 -0.462 0.000 2.442 355 Y HA 0.716 5.265 4.550 -0.001 0.000 0.344 355 Y C -2.028 173.605 175.900 -0.445 0.000 0.976 355 Y CA -1.372 56.512 58.100 -0.361 0.000 1.040 355 Y CB 1.699 40.013 38.460 -0.243 0.000 1.228 355 Y HN 0.474 nan 8.280 nan 0.000 0.451 356 L N 8.526 129.188 121.223 -0.934 0.000 2.384 356 L HA 0.452 4.792 4.340 -0.001 0.000 0.261 356 L C -2.364 173.953 176.870 -0.923 0.000 1.024 356 L CA -1.792 52.618 54.840 -0.715 0.000 0.899 356 L CB 1.106 42.975 42.059 -0.317 0.000 1.243 356 L HN 0.482 nan 8.230 nan 0.000 0.449 357 P HA 0.055 nan 4.420 nan 0.000 0.265 357 P C -2.248 174.960 177.300 -0.153 0.000 1.187 357 P CA -0.980 61.816 63.100 -0.507 0.000 0.766 357 P CB 0.727 32.373 31.700 -0.089 0.000 0.820 358 P HA -0.184 nan 4.420 nan 0.000 0.215 358 P C 1.299 178.648 177.300 0.082 0.000 1.153 358 P CA 1.574 64.706 63.100 0.053 0.000 0.853 358 P CB -0.096 31.658 31.700 0.089 0.000 0.788 359 E N -0.554 119.712 120.200 0.110 0.000 2.208 359 E HA -0.158 4.192 4.350 -0.001 0.000 0.202 359 E C 1.926 178.563 176.600 0.061 0.000 1.014 359 E CA 1.651 58.111 56.400 0.101 0.000 0.819 359 E CB -1.467 28.323 29.700 0.149 0.000 0.735 359 E HN 0.278 nan 8.360 nan 0.000 0.469 360 G N -1.060 107.771 108.800 0.051 0.000 3.383 360 G HA2 0.117 4.076 3.960 -0.001 0.000 0.251 360 G HA3 0.117 4.076 3.960 -0.001 0.000 0.251 360 G C 0.190 175.094 174.900 0.006 0.000 1.203 360 G CA 0.157 45.256 45.100 -0.002 0.000 0.852 360 G HN 0.287 nan 8.290 nan 0.000 0.531 361 C N -1.031 118.328 119.300 0.099 0.000 4.392 361 C HA -0.233 4.226 4.460 -0.001 0.000 0.280 361 C C 1.763 176.962 174.990 0.347 0.000 1.381 361 C CA 0.244 59.414 59.018 0.253 0.000 1.871 361 C CB -2.579 25.353 27.740 0.321 0.000 1.323 361 C HN 0.921 nan 8.230 nan 0.000 0.772 362 S N -2.052 113.751 115.700 0.172 0.000 3.561 362 S HA -0.285 4.184 4.470 -0.001 0.000 0.318 362 S C 0.244 174.997 174.600 0.255 0.000 1.181 362 S CA 2.117 60.394 58.200 0.129 0.000 0.916 362 S CB -1.037 62.232 63.200 0.115 0.000 0.966 362 S HN 2.125 nan 8.310 nan 0.000 0.550 363 Y N -2.844 117.490 120.300 0.058 0.000 2.749 363 Y HA 0.403 4.952 4.550 -0.001 0.000 0.314 363 Y C 0.928 176.921 175.900 0.156 0.000 0.910 363 Y CA 0.161 58.325 58.100 0.107 0.000 1.004 363 Y CB -0.326 38.191 38.460 0.095 0.000 1.436 363 Y HN 0.116 nan 8.280 nan 0.000 0.576 364 R N 0.953 121.136 120.500 -0.527 0.000 2.161 364 R HA 0.236 4.575 4.340 -0.001 0.000 0.213 364 R C -0.058 176.255 176.300 0.021 0.000 1.055 364 R CA 0.615 56.491 56.100 -0.373 0.000 0.996 364 R CB 0.549 30.598 30.300 -0.418 0.000 0.901 364 R HN 0.207 nan 8.270 nan 0.000 0.456 365 L N 0.637 121.866 121.223 0.010 0.000 2.362 365 L HA 0.624 4.963 4.340 -0.001 0.000 0.275 365 L C -1.612 175.235 176.870 -0.038 0.000 0.998 365 L CA -0.494 54.392 54.840 0.077 0.000 0.820 365 L CB 1.718 43.809 42.059 0.054 0.000 1.270 365 L HN -0.071 nan 8.230 nan 0.000 0.415 366 A N 5.346 128.134 122.820 -0.054 0.000 2.343 366 A HA 0.720 5.039 4.320 -0.001 0.000 0.308 366 A C -1.269 176.162 177.584 -0.254 0.000 1.092 366 A CA -0.465 51.403 52.037 -0.280 0.000 0.751 366 A CB 1.706 20.503 19.000 -0.339 0.000 1.203 366 A HN 0.439 nan 8.150 nan 0.000 0.452 367 V N 2.818 122.533 119.914 -0.331 0.000 2.417 367 V HA 0.582 4.701 4.120 -0.001 0.000 0.291 367 V C -0.353 175.609 176.094 -0.220 0.000 1.024 367 V CA -0.481 61.694 62.300 -0.208 0.000 0.861 367 V CB 1.406 33.122 31.823 -0.178 0.000 0.985 367 V HN 0.683 nan 8.190 nan 0.000 0.436 368 V N 3.176 123.018 119.914 -0.120 0.000 2.588 368 V HA 0.675 4.794 4.120 -0.001 0.000 0.304 368 V C 0.047 176.110 176.094 -0.052 0.000 1.042 368 V CA -0.585 61.699 62.300 -0.028 0.000 0.877 368 V CB 2.080 33.916 31.823 0.021 0.000 0.996 368 V HN 0.962 nan 8.190 nan 0.000 0.425 369 T N 2.412 116.948 114.554 -0.031 0.000 2.797 369 T HA 0.896 5.245 4.350 -0.001 0.000 0.279 369 T C -0.650 174.009 174.700 -0.068 0.000 0.991 369 T CA -0.541 61.530 62.100 -0.048 0.000 0.979 369 T CB 1.596 70.449 68.868 -0.025 0.000 0.943 369 T HN 0.779 nan 8.240 nan 0.000 0.444 370 I N -1.353 119.152 120.570 -0.109 0.000 3.074 370 I HA 0.646 4.816 4.170 -0.001 0.000 0.310 370 I C -0.849 175.198 176.117 -0.116 0.000 1.153 370 I CA -1.560 59.651 61.300 -0.148 0.000 0.993 370 I CB 1.969 39.791 38.000 -0.296 0.000 1.237 370 I HN 0.432 nan 8.210 nan 0.000 0.443 371 K N 2.529 122.875 120.400 -0.091 0.000 2.231 371 K HA 0.272 4.591 4.320 -0.001 0.000 0.275 371 K C -0.449 176.130 176.600 -0.037 0.000 1.105 371 K CA -0.504 55.773 56.287 -0.016 0.000 0.931 371 K CB 0.575 33.092 32.500 0.028 0.000 1.296 371 K HN 0.477 nan 8.250 nan 0.000 0.446 372 K N 2.275 122.650 120.400 -0.041 0.000 2.472 372 K HA -0.091 4.228 4.320 -0.001 0.000 0.280 372 K C 0.278 176.903 176.600 0.042 0.000 1.028 372 K CA 0.762 56.975 56.287 -0.124 0.000 1.045 372 K CB 0.529 32.918 32.500 -0.186 0.000 0.902 372 K HN 0.516 nan 8.250 nan 0.000 0.478 373 Q N 2.781 122.521 119.800 -0.099 0.000 2.214 373 Q HA 0.105 4.445 4.340 -0.001 0.000 0.229 373 Q C -1.154 174.728 176.000 -0.196 0.000 0.835 373 Q CA -0.117 55.680 55.803 -0.010 0.000 0.953 373 Q CB 0.605 29.395 28.738 0.086 0.000 1.131 373 Q HN 0.670 nan 8.270 nan 0.000 0.501 374 Y N -3.993 115.845 120.300 -0.770 0.000 2.687 374 Y HA 0.610 5.160 4.550 -0.001 0.000 0.338 374 Y C -1.204 174.258 175.900 -0.731 0.000 1.189 374 Y CA -1.931 55.767 58.100 -0.670 0.000 1.097 374 Y CB 0.174 38.429 38.460 -0.341 0.000 1.342 374 Y HN -0.148 nan 8.280 nan 0.000 0.461 375 A N 1.317 123.983 122.820 -0.257 0.000 2.546 375 A HA 0.431 4.750 4.320 -0.001 0.000 0.243 375 A C 1.497 179.030 177.584 -0.084 0.000 1.063 375 A CA 1.152 53.062 52.037 -0.211 0.000 0.757 375 A CB -1.130 17.854 19.000 -0.027 0.000 0.991 375 A HN 2.404 nan 8.150 nan 0.000 0.503 376 G N 0.934 109.650 108.800 -0.140 0.000 2.179 376 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 376 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 376 G C 0.841 175.723 174.900 -0.030 0.000 0.977 376 G CA 1.193 46.259 45.100 -0.057 0.000 0.641 376 G HN 1.247 nan 8.290 nan 0.000 0.533 377 H N 0.337 119.214 119.070 -0.322 0.000 2.390 377 H HA -0.024 4.531 4.556 -0.001 0.000 0.298 377 H C 2.922 178.052 175.328 -0.330 0.000 1.106 377 H CA 1.750 57.496 56.048 -0.504 0.000 1.297 377 H CB 0.034 29.157 29.762 -1.066 0.000 1.375 377 H HN 0.653 nan 8.280 nan 0.000 0.509 378 A N 1.258 123.950 122.820 -0.215 0.000 1.940 378 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 378 A C 2.186 179.671 177.584 -0.164 0.000 1.176 378 A CA 1.634 53.530 52.037 -0.235 0.000 0.631 378 A CB -0.223 18.657 19.000 -0.199 0.000 0.814 378 A HN 0.333 nan 8.150 nan 0.000 0.446 379 K N -0.336 120.012 120.400 -0.086 0.000 2.211 379 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 379 K C 2.008 178.587 176.600 -0.036 0.000 1.047 379 K CA 1.326 57.590 56.287 -0.038 0.000 0.935 379 K CB -0.377 32.128 32.500 0.008 0.000 0.728 379 K HN 0.608 nan 8.250 nan 0.000 0.452 380 R N 1.622 122.111 120.500 -0.018 0.000 2.093 380 R HA -0.045 4.294 4.340 -0.001 0.000 0.224 380 R C 1.238 177.424 176.300 -0.191 0.000 1.101 380 R CA 0.508 56.603 56.100 -0.008 0.000 0.979 380 R CB -0.030 30.353 30.300 0.138 0.000 0.877 380 R HN 0.097 nan 8.270 nan 0.000 0.441 385 V N 0.920 120.689 119.914 -0.242 0.000 2.324 385 V HA -0.155 3.964 4.120 -0.001 0.000 0.250 385 V C 2.423 178.597 176.094 0.134 0.000 1.060 385 V CA 2.200 64.437 62.300 -0.105 0.000 1.042 385 V CB -0.607 31.066 31.823 -0.251 0.000 0.650 385 V HN 0.540 nan 8.190 nan 0.000 0.450 386 W N 0.430 121.803 121.300 0.122 0.000 2.595 386 W HA -0.028 4.631 4.660 -0.001 0.000 0.257 386 W C 2.601 179.208 176.519 0.146 0.000 1.267 386 W CA 1.521 58.948 57.345 0.136 0.000 1.300 386 W CB -0.740 28.772 29.460 0.087 0.000 1.120 386 W HN 0.594 nan 8.180 nan 0.000 0.618 387 S N -2.318 113.606 115.700 0.374 0.000 2.665 387 S HA -0.013 4.456 4.470 -0.001 0.000 0.240 387 S C 1.609 176.396 174.600 0.312 0.000 1.081 387 S CA -0.203 58.175 58.200 0.296 0.000 0.887 387 S CB -0.873 62.483 63.200 0.260 0.000 0.805 387 S HN -0.054 nan 8.310 nan 0.000 0.486 388 F N 3.459 123.526 119.950 0.195 0.000 2.007 388 F HA 0.188 4.714 4.527 -0.001 0.000 0.298 388 F C 0.636 176.536 175.800 0.167 0.000 1.197 388 F CA 0.895 59.014 58.000 0.199 0.000 1.195 388 F CB -0.728 38.440 39.000 0.281 0.000 0.951 388 F HN 0.147 nan 8.300 nan 0.000 0.512 389 L N 1.280 122.462 121.223 -0.069 0.000 2.334 389 L HA 0.264 4.603 4.340 -0.001 0.000 0.277 389 L C 1.629 178.470 176.870 -0.049 0.000 1.075 389 L CA -0.310 54.421 54.840 -0.183 0.000 0.804 389 L CB 1.410 43.490 42.059 0.036 0.000 1.174 389 L HN 0.253 nan 8.230 nan 0.000 0.438 390 R N 1.739 122.152 120.500 -0.145 0.000 2.189 390 R HA -0.092 4.247 4.340 -0.001 0.000 0.218 390 R C 0.993 177.129 176.300 -0.272 0.000 1.074 390 R CA 0.805 56.805 56.100 -0.167 0.000 0.991 390 R CB -0.046 30.148 30.300 -0.177 0.000 0.883 390 R HN 0.733 nan 8.270 nan 0.000 0.457 391 Q N 0.215 119.760 119.800 -0.425 0.000 2.329 391 Q HA 0.133 4.472 4.340 -0.001 0.000 0.208 391 Q C -0.724 174.727 176.000 -0.916 0.000 0.934 391 Q CA 0.279 55.655 55.803 -0.712 0.000 0.951 391 Q CB 0.010 28.142 28.738 -1.009 0.000 1.017 391 Q HN 0.252 nan 8.270 nan 0.000 0.490 395 T N 0.778 115.606 114.554 0.457 0.000 2.769 395 T HA 0.115 4.464 4.350 -0.001 0.000 0.293 395 T C 0.709 175.611 174.700 0.336 0.000 0.931 395 T CA -0.271 62.021 62.100 0.319 0.000 1.139 395 T CB 1.020 70.088 68.868 0.332 0.000 0.881 395 T HN 0.440 nan 8.240 nan 0.000 0.532 396 K N 2.782 123.267 120.400 0.141 0.000 2.444 396 K HA 0.197 4.516 4.320 -0.001 0.000 0.193 396 K C -0.598 175.853 176.600 -0.248 0.000 1.024 396 K CA -0.053 56.185 56.287 -0.080 0.000 1.077 396 K CB 0.085 32.408 32.500 -0.296 0.000 0.833 396 K HN 0.528 nan 8.250 nan 0.000 0.517 397 F N 1.043 121.106 119.950 0.189 0.000 2.539 397 F HA 0.348 4.874 4.527 -0.001 0.000 0.318 397 F C -0.871 174.997 175.800 0.114 0.000 1.135 397 F CA -1.118 56.976 58.000 0.156 0.000 0.915 397 F CB 2.411 41.456 39.000 0.074 0.000 1.176 397 F HN -0.360 nan 8.300 nan 0.000 0.440 398 V N 5.206 125.257 119.914 0.227 0.000 2.482 398 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 398 V C -0.308 175.784 176.094 -0.004 0.000 1.026 398 V CA -0.687 61.606 62.300 -0.010 0.000 0.856 398 V CB 1.899 33.517 31.823 -0.342 0.000 1.001 398 V HN 0.560 nan 8.190 nan 0.000 0.424 399 I N 5.046 125.613 120.570 -0.005 0.000 2.336 399 I HA 0.508 4.678 4.170 -0.001 0.000 0.292 399 I C -0.480 175.603 176.117 -0.057 0.000 0.991 399 I CA -0.828 60.477 61.300 0.008 0.000 1.227 399 I CB 1.917 39.957 38.000 0.067 0.000 1.366 399 I HN 0.279 nan 8.210 nan 0.000 0.466 400 V N 5.622 125.493 119.914 -0.071 0.000 2.398 400 V HA 0.453 4.572 4.120 -0.001 0.000 0.286 400 V C -0.136 175.910 176.094 -0.081 0.000 1.026 400 V CA -0.392 61.844 62.300 -0.108 0.000 0.868 400 V CB 1.411 33.138 31.823 -0.160 0.000 0.982 400 V HN 0.853 nan 8.190 nan 0.000 0.443 401 C N 2.476 121.730 119.300 -0.077 0.000 3.044 401 C HA 0.518 4.978 4.460 -0.001 0.000 0.315 401 C C 0.023 174.979 174.990 -0.055 0.000 1.320 401 C CA -0.923 58.064 59.018 -0.051 0.000 1.582 401 C CB 2.060 29.788 27.740 -0.020 0.000 2.039 401 C HN 0.852 nan 8.230 nan 0.000 0.466 402 D N 1.179 121.566 120.400 -0.023 0.000 2.414 402 D HA 0.085 4.724 4.640 -0.001 0.000 0.251 402 D C 0.324 176.630 176.300 0.011 0.000 1.252 402 D CA 0.199 54.196 54.000 -0.004 0.000 0.999 402 D CB 0.534 41.358 40.800 0.042 0.000 1.093 402 D HN 0.734 nan 8.370 nan 0.000 0.515 403 D N -0.693 119.719 120.400 0.020 0.000 2.310 403 D HA -0.172 4.467 4.640 -0.001 0.000 0.212 403 D C 0.883 177.208 176.300 0.043 0.000 0.965 403 D CA 0.597 54.611 54.000 0.023 0.000 0.879 403 D CB -0.252 40.561 40.800 0.022 0.000 0.921 403 D HN 0.324 nan 8.370 nan 0.000 0.510 404 D N 0.427 120.871 120.400 0.074 0.000 2.349 404 D HA -0.037 4.602 4.640 -0.001 0.000 0.224 404 D C 0.158 176.537 176.300 0.133 0.000 1.029 404 D CA -0.246 53.816 54.000 0.103 0.000 0.879 404 D CB -0.081 40.807 40.800 0.147 0.000 0.906 404 D HN 0.087 nan 8.370 nan 0.000 0.528 405 V N 1.154 121.131 119.914 0.105 0.000 2.435 405 V HA 0.176 4.295 4.120 -0.001 0.000 0.290 405 V C 0.048 176.165 176.094 0.038 0.000 1.030 405 V CA -1.100 61.267 62.300 0.112 0.000 0.881 405 V CB 1.428 33.312 31.823 0.101 0.000 0.983 405 V HN 0.163 nan 8.190 nan 0.000 0.445 406 N N 3.400 122.112 118.700 0.019 0.000 2.415 406 N HA 0.278 5.017 4.740 -0.001 0.000 0.246 406 N C 1.179 176.631 175.510 -0.097 0.000 1.078 406 N CA 0.126 53.147 53.050 -0.048 0.000 0.942 406 N CB 1.286 39.736 38.487 -0.061 0.000 1.140 406 N HN 0.841 nan 8.380 nan 0.000 0.501 407 A N 3.974 126.725 122.820 -0.115 0.000 2.084 407 A HA -0.158 4.162 4.320 -0.001 0.000 0.221 407 A C 1.895 179.310 177.584 -0.282 0.000 1.161 407 A CA 1.183 53.129 52.037 -0.151 0.000 0.653 407 A CB -0.103 18.842 19.000 -0.091 0.000 0.802 407 A HN 0.776 nan 8.150 nan 0.000 0.457 408 R N -0.583 119.686 120.500 -0.386 0.000 2.317 408 R HA 0.118 4.457 4.340 -0.001 0.000 0.208 408 R C -0.441 175.614 176.300 -0.409 0.000 0.914 408 R CA 0.524 56.258 56.100 -0.610 0.000 1.060 408 R CB 0.197 30.058 30.300 -0.732 0.000 1.015 408 R HN 0.401 nan 8.270 nan 0.000 0.498 409 D N -1.162 119.073 120.400 -0.275 0.000 2.462 409 D HA 0.055 4.694 4.640 -0.001 0.000 0.245 409 D C 0.055 176.337 176.300 -0.030 0.000 1.122 409 D CA -0.748 53.170 54.000 -0.136 0.000 0.864 409 D CB 0.396 41.160 40.800 -0.061 0.000 1.098 409 D HN -0.012 nan 8.370 nan 0.000 0.541 410 W N 2.603 123.927 121.300 0.040 0.000 2.359 410 W HA -0.166 4.494 4.660 -0.001 0.000 0.275 410 W C 1.587 178.147 176.519 0.067 0.000 1.217 410 W CA 0.155 57.531 57.345 0.052 0.000 1.196 410 W CB -0.104 29.381 29.460 0.041 0.000 1.129 410 W HN 0.439 nan 8.180 nan 0.000 0.566 411 N N 0.218 119.085 118.700 0.278 0.000 2.166 411 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 411 N C 0.928 176.585 175.510 0.245 0.000 1.019 411 N CA 1.819 54.990 53.050 0.202 0.000 0.856 411 N CB -0.460 38.089 38.487 0.103 0.000 0.993 411 N HN 0.095 nan 8.380 nan 0.000 0.426 412 D N -0.803 119.728 120.400 0.219 0.000 2.091 412 D HA -0.030 4.609 4.640 -0.001 0.000 0.199 412 D C 1.969 178.468 176.300 0.332 0.000 0.980 412 D CA 0.641 54.822 54.000 0.301 0.000 0.831 412 D CB -0.143 40.763 40.800 0.178 0.000 0.987 412 D HN -0.068 nan 8.370 nan 0.000 0.460 413 V N 1.361 121.419 119.914 0.239 0.000 2.255 413 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 413 V C 2.354 178.606 176.094 0.262 0.000 1.051 413 V CA 1.106 63.544 62.300 0.229 0.000 1.018 413 V CB -0.460 31.514 31.823 0.251 0.000 0.641 413 V HN 0.246 nan 8.190 nan 0.000 0.445 414 I N -0.847 119.923 120.570 0.334 0.000 2.264 414 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 414 I C 2.274 178.511 176.117 0.200 0.000 1.111 414 I CA 1.845 63.280 61.300 0.226 0.000 1.382 414 I CB -1.123 36.989 38.000 0.187 0.000 1.060 414 I HN 0.626 nan 8.210 nan 0.000 0.418 415 W N 2.175 123.528 121.300 0.089 0.000 2.355 415 W HA -0.151 4.509 4.660 -0.001 0.000 0.309 415 W C 2.646 179.203 176.519 0.064 0.000 1.206 415 W CA 2.216 59.597 57.345 0.061 0.000 1.284 415 W CB -0.454 29.037 29.460 0.052 0.000 1.145 415 W HN 0.106 nan 8.180 nan 0.000 0.502 416 A N 0.640 123.315 122.820 -0.241 0.000 1.858 416 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 416 A C 2.128 179.588 177.584 -0.206 0.000 1.190 416 A CA 2.124 53.914 52.037 -0.412 0.000 0.617 416 A CB -1.145 17.752 19.000 -0.172 0.000 0.827 416 A HN 0.357 nan 8.150 nan 0.000 0.443 417 I N 0.480 121.017 120.570 -0.055 0.000 2.248 417 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 417 I C 2.542 178.641 176.117 -0.029 0.000 1.107 417 I CA 1.922 63.217 61.300 -0.008 0.000 1.373 417 I CB -0.523 37.506 38.000 0.049 0.000 1.055 417 I HN 0.571 nan 8.210 nan 0.000 0.418 418 T N -3.923 110.602 114.554 -0.049 0.000 3.081 418 T HA 0.035 4.384 4.350 -0.001 0.000 0.250 418 T C 1.358 176.002 174.700 -0.095 0.000 1.100 418 T CA 0.847 62.923 62.100 -0.041 0.000 1.038 418 T CB -0.280 68.593 68.868 0.009 0.000 0.962 418 T HN 0.443 nan 8.240 nan 0.000 0.516 419 T N -1.762 112.668 114.554 -0.207 0.000 2.975 419 T HA 0.441 4.791 4.350 -0.001 0.000 0.257 419 T C 0.744 175.297 174.700 -0.245 0.000 1.003 419 T CA -0.675 61.271 62.100 -0.257 0.000 0.932 419 T CB 0.495 69.123 68.868 -0.400 0.000 1.087 419 T HN 0.286 nan 8.240 nan 0.000 0.512 423 P HA -0.279 nan 4.420 nan 0.000 0.214 423 P C 1.253 178.579 177.300 0.042 0.000 1.164 423 P CA 2.695 65.821 63.100 0.043 0.000 0.942 423 P CB 0.123 31.845 31.700 0.035 0.000 0.791 424 A N 0.242 123.084 122.820 0.037 0.000 1.870 424 A HA -0.307 4.012 4.320 -0.001 0.000 0.219 424 A C 2.219 179.824 177.584 0.035 0.000 1.224 424 A CA 3.389 55.446 52.037 0.033 0.000 0.650 424 A CB -1.471 17.547 19.000 0.030 0.000 0.836 424 A HN 0.350 nan 8.150 nan 0.000 0.454 425 R N -1.315 119.209 120.500 0.040 0.000 2.275 425 R HA 0.097 4.436 4.340 -0.001 0.000 0.199 425 R C 0.370 176.693 176.300 0.038 0.000 0.989 425 R CA 1.469 57.592 56.100 0.038 0.000 1.016 425 R CB -0.171 30.154 30.300 0.042 0.000 0.918 425 R HN 0.376 nan 8.270 nan 0.000 0.473 426 D N -0.066 120.360 120.400 0.044 0.000 2.407 426 D HA 0.076 4.716 4.640 -0.001 0.000 0.208 426 D C -0.328 175.998 176.300 0.044 0.000 1.083 426 D CA 0.362 54.386 54.000 0.040 0.000 0.844 426 D CB 0.765 41.595 40.800 0.050 0.000 0.967 426 D HN 0.123 nan 8.370 nan 0.000 0.506 427 T N 0.723 115.307 114.554 0.050 0.000 2.875 427 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 427 T C 0.148 174.885 174.700 0.062 0.000 0.995 427 T CA -0.432 61.705 62.100 0.062 0.000 1.060 427 T CB 2.633 71.538 68.868 0.062 0.000 0.967 427 T HN -0.307 nan 8.240 nan 0.000 0.476 428 V N 4.546 124.512 119.914 0.087 0.000 2.378 428 V HA 0.393 4.513 4.120 -0.001 0.000 0.288 428 V C -0.820 175.320 176.094 0.075 0.000 1.016 428 V CA -0.914 61.443 62.300 0.094 0.000 0.840 428 V CB 1.350 33.266 31.823 0.155 0.000 0.994 428 V HN 0.580 nan 8.190 nan 0.000 0.431 429 L N 5.529 126.763 121.223 0.018 0.000 2.305 429 L HA 0.638 4.977 4.340 -0.001 0.000 0.284 429 L C -0.307 176.515 176.870 -0.080 0.000 1.013 429 L CA -0.193 54.623 54.840 -0.040 0.000 0.819 429 L CB 1.605 43.643 42.059 -0.035 0.000 1.227 429 L HN 0.511 nan 8.230 nan 0.000 0.417 430 V N 5.437 125.250 119.914 -0.168 0.000 2.525 430 V HA 0.554 4.673 4.120 -0.001 0.000 0.299 430 V C -0.232 175.730 176.094 -0.220 0.000 1.034 430 V CA -0.368 61.816 62.300 -0.194 0.000 0.863 430 V CB 1.822 33.482 31.823 -0.271 0.000 0.999 430 V HN 0.917 nan 8.190 nan 0.000 0.423 431 E N 4.742 124.851 120.200 -0.151 0.000 2.285 431 E HA 0.512 4.861 4.350 -0.001 0.000 0.254 431 E C -0.222 176.307 176.600 -0.119 0.000 1.011 431 E CA -0.831 55.486 56.400 -0.139 0.000 0.873 431 E CB 0.861 30.501 29.700 -0.100 0.000 1.229 431 E HN 0.580 nan 8.360 nan 0.000 0.422 432 N N -0.098 118.540 118.700 -0.102 0.000 2.747 432 N HA -0.149 4.591 4.740 -0.001 0.000 0.249 432 N C -0.634 174.825 175.510 -0.085 0.000 1.107 432 N CA 1.497 54.501 53.050 -0.078 0.000 0.707 432 N CB -1.838 36.614 38.487 -0.057 0.000 1.054 432 N HN 0.813 nan 8.380 nan 0.000 0.555 433 T N -2.119 112.362 114.554 -0.121 0.000 2.912 433 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 433 T C -2.704 171.947 174.700 -0.080 0.000 0.989 433 T CA -1.599 60.428 62.100 -0.121 0.000 0.995 433 T CB 2.649 71.387 68.868 -0.217 0.000 1.077 433 T HN -0.085 nan 8.240 nan 0.000 0.531 434 P HA 0.405 nan 4.420 nan 0.000 0.282 434 P C -0.673 176.589 177.300 -0.063 0.000 1.274 434 P CA -0.444 62.682 63.100 0.042 0.000 0.770 434 P CB 0.311 32.119 31.700 0.179 0.000 0.867 435 I N -0.962 119.446 120.570 -0.271 0.000 2.934 435 I HA 0.531 4.700 4.170 -0.001 0.000 0.306 435 I C -0.346 175.324 176.117 -0.744 0.000 1.110 435 I CA -1.381 59.535 61.300 -0.639 0.000 1.019 435 I CB 1.946 39.735 38.000 -0.352 0.000 1.227 435 I HN 0.004 nan 8.210 nan 0.000 0.434 436 D N 3.448 123.265 120.400 -0.970 0.000 2.662 436 D HA -0.188 4.452 4.640 -0.001 0.000 0.237 436 D C 0.706 176.960 176.300 -0.077 0.000 1.154 436 D CA 0.647 54.438 54.000 -0.347 0.000 0.861 436 D CB 0.418 41.179 40.800 -0.064 0.000 1.146 436 D HN 0.636 nan 8.370 nan 0.000 0.518 437 Y N 3.197 123.470 120.300 -0.045 0.000 2.651 437 Y HA -0.023 4.526 4.550 -0.001 0.000 0.296 437 Y C 1.163 177.086 175.900 0.038 0.000 1.150 437 Y CA 0.371 58.472 58.100 0.002 0.000 1.348 437 Y CB -0.263 38.224 38.460 0.045 0.000 0.983 437 Y HN 0.348 nan 8.280 nan 0.000 0.555 438 L N 0.508 121.441 121.223 -0.483 0.000 2.590 438 L HA 0.181 4.520 4.340 -0.001 0.000 0.227 438 L C 0.041 176.807 176.870 -0.174 0.000 1.099 438 L CA 0.329 54.919 54.840 -0.416 0.000 0.872 438 L CB -0.275 41.547 42.059 -0.396 0.000 1.088 438 L HN 0.115 nan 8.230 nan 0.000 0.479 439 D N -0.480 119.807 120.400 -0.188 0.000 2.367 439 D HA -0.072 4.567 4.640 -0.001 0.000 0.255 439 D C 1.350 177.473 176.300 -0.295 0.000 1.300 439 D CA -0.188 53.629 54.000 -0.305 0.000 0.959 439 D CB 0.206 40.850 40.800 -0.259 0.000 1.064 439 D HN 0.243 nan 8.370 nan 0.000 0.509 440 F N 2.231 122.096 119.950 -0.143 0.000 2.546 440 F HA 0.071 4.598 4.527 -0.001 0.000 0.298 440 F C 1.823 177.557 175.800 -0.110 0.000 1.120 440 F CA 0.319 58.244 58.000 -0.125 0.000 1.456 440 F CB -0.824 38.089 39.000 -0.145 0.000 1.088 440 F HN 0.310 nan 8.300 nan 0.000 0.572 441 A N 0.417 123.033 122.820 -0.339 0.000 2.168 441 A HA 0.066 4.386 4.320 -0.001 0.000 0.215 441 A C 1.528 179.063 177.584 -0.083 0.000 1.152 441 A CA 0.535 52.486 52.037 -0.143 0.000 0.716 441 A CB -1.072 17.782 19.000 -0.243 0.000 0.794 441 A HN 0.459 nan 8.150 nan 0.000 0.465 442 S N -0.227 115.411 115.700 -0.103 0.000 2.601 442 S HA 0.359 4.829 4.470 -0.001 0.000 0.271 442 S C -0.991 173.587 174.600 -0.037 0.000 1.305 442 S CA -0.692 57.460 58.200 -0.081 0.000 1.022 442 S CB 0.890 64.028 63.200 -0.102 0.000 0.940 442 S HN 0.212 nan 8.310 nan 0.000 0.525 443 P HA -0.067 nan 4.420 nan 0.000 0.216 443 P C 0.564 177.860 177.300 -0.007 0.000 1.153 443 P CA 1.500 64.589 63.100 -0.018 0.000 0.858 443 P CB -0.401 31.284 31.700 -0.026 0.000 0.789 444 V N -5.008 114.898 119.914 -0.012 0.000 3.007 444 V HA 0.561 4.680 4.120 -0.001 0.000 0.311 444 V C -0.102 175.997 176.094 0.008 0.000 1.120 444 V CA -1.326 60.976 62.300 0.004 0.000 0.980 444 V CB 1.465 33.290 31.823 0.004 0.000 1.033 444 V HN -0.039 nan 8.190 nan 0.000 0.429 445 S N 1.696 117.417 115.700 0.035 0.000 2.546 445 S HA 0.447 4.916 4.470 -0.001 0.000 0.290 445 S C 1.527 176.169 174.600 0.069 0.000 1.290 445 S CA 1.404 59.643 58.200 0.065 0.000 1.069 445 S CB -0.124 63.145 63.200 0.116 0.000 0.846 445 S HN 2.795 nan 8.310 nan 0.000 0.495 446 G N 2.916 111.760 108.800 0.073 0.000 2.234 446 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 446 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 446 G C -0.226 174.665 174.900 -0.016 0.000 0.987 446 G CA 0.476 45.610 45.100 0.057 0.000 0.625 446 G HN 0.760 nan 8.290 nan 0.000 0.532 447 L N 0.483 121.688 121.223 -0.031 0.000 2.354 447 L HA 0.908 5.248 4.340 -0.001 0.000 0.269 447 L C 0.523 177.343 176.870 -0.084 0.000 1.005 447 L CA 0.425 55.233 54.840 -0.054 0.000 0.819 447 L CB 1.916 43.956 42.059 -0.033 0.000 1.311 447 L HN 0.906 nan 8.230 nan 0.000 0.423 448 G N 0.602 109.336 108.800 -0.110 0.000 2.489 448 G HA2 0.544 4.503 3.960 -0.001 0.000 0.305 448 G HA3 0.544 4.503 3.960 -0.001 0.000 0.305 448 G C -1.768 173.036 174.900 -0.161 0.000 1.311 448 G CA 0.049 45.070 45.100 -0.132 0.000 0.813 448 G HN 0.772 nan 8.290 nan 0.000 0.480 449 S N -1.056 114.532 115.700 -0.187 0.000 2.607 449 S HA 0.860 5.329 4.470 -0.001 0.000 0.303 449 S C -0.462 173.949 174.600 -0.315 0.000 1.086 449 S CA -0.662 57.401 58.200 -0.229 0.000 0.995 449 S CB 2.549 65.640 63.200 -0.182 0.000 1.084 449 S HN 0.695 nan 8.310 nan 0.000 0.507 453 L N 0.309 121.589 121.223 0.096 0.000 2.406 453 L HA 0.814 5.153 4.340 -0.001 0.000 0.272 453 L C -1.187 175.698 176.870 0.025 0.000 0.980 453 L CA -1.169 53.713 54.840 0.070 0.000 0.831 453 L CB 2.432 44.550 42.059 0.097 0.000 1.253 453 L HN 0.473 nan 8.230 nan 0.000 0.406 454 D N 3.121 123.521 120.400 0.000 0.000 2.256 454 D HA 0.437 5.076 4.640 -0.001 0.000 0.240 454 D C 0.338 176.631 176.300 -0.012 0.000 1.062 454 D CA -0.676 53.305 54.000 -0.032 0.000 0.832 454 D CB 2.392 43.146 40.800 -0.077 0.000 1.135 454 D HN 0.671 nan 8.370 nan 0.000 0.484 455 A N 2.473 125.285 122.820 -0.013 0.000 2.415 455 A HA 0.210 4.529 4.320 -0.001 0.000 0.248 455 A C 0.961 178.542 177.584 -0.004 0.000 1.299 455 A CA -0.238 51.799 52.037 0.000 0.000 0.899 455 A CB -0.801 18.190 19.000 -0.015 0.000 0.997 455 A HN 0.690 nan 8.150 nan 0.000 0.506 456 T N -0.623 113.908 114.554 -0.039 0.000 2.926 456 T HA 0.109 4.458 4.350 -0.001 0.000 0.307 456 T C 0.073 174.742 174.700 -0.053 0.000 1.059 456 T CA -0.654 61.411 62.100 -0.058 0.000 1.122 456 T CB 0.223 69.009 68.868 -0.136 0.000 0.972 456 T HN 0.329 nan 8.240 nan 0.000 0.545 457 N N 2.916 121.605 118.700 -0.018 0.000 2.412 457 N HA 0.024 4.764 4.740 -0.001 0.000 0.258 457 N C -0.039 175.160 175.510 -0.518 0.000 1.236 457 N CA 0.028 52.965 53.050 -0.189 0.000 0.882 457 N CB 0.475 38.945 38.487 -0.027 0.000 1.066 457 N HN 0.498 nan 8.380 nan 0.000 0.465 458 K N 2.095 121.659 120.400 -1.393 0.000 2.297 458 K HA 0.181 4.500 4.320 -0.001 0.000 0.286 458 K C 0.087 176.426 176.600 -0.436 0.000 1.053 458 K CA -0.237 55.533 56.287 -0.861 0.000 0.940 458 K CB 0.464 32.405 32.500 -0.933 0.000 1.019 458 K HN 0.365 nan 8.250 nan 0.000 0.475 459 W N 3.875 124.930 121.300 -0.407 0.000 2.253 459 W HA 0.273 4.933 4.660 -0.001 0.000 0.348 459 W C -1.713 174.718 176.519 -0.147 0.000 1.229 459 W CA -2.257 54.949 57.345 -0.232 0.000 1.335 459 W CB -0.624 28.754 29.460 -0.138 0.000 1.165 459 W HN 0.400 nan 8.180 nan 0.000 0.631 460 P HA 0.095 nan 4.420 nan 0.000 0.264 460 P C 0.658 178.017 177.300 0.097 0.000 1.193 460 P CA 1.761 64.911 63.100 0.083 0.000 0.763 460 P CB 0.732 32.465 31.700 0.056 0.000 0.810 461 G N 3.436 112.276 108.800 0.067 0.000 2.376 461 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.208 461 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.208 461 G C 0.877 175.800 174.900 0.038 0.000 1.032 461 G CA -0.042 45.090 45.100 0.054 0.000 0.641 461 G HN 0.520 nan 8.290 nan 0.000 0.503 462 E N -0.003 120.215 120.200 0.030 0.000 2.400 462 E HA 0.267 4.617 4.350 -0.001 0.000 0.195 462 E C 0.734 177.345 176.600 0.018 0.000 1.012 462 E CA 1.109 57.508 56.400 -0.001 0.000 0.875 462 E CB 0.671 30.337 29.700 -0.057 0.000 0.859 462 E HN 0.337 nan 8.360 nan 0.000 0.498 463 T N -0.779 113.800 114.554 0.041 0.000 2.942 463 T HA 0.116 4.465 4.350 -0.001 0.000 0.327 463 T C -0.585 174.175 174.700 0.100 0.000 1.360 463 T CA -0.555 61.602 62.100 0.095 0.000 1.055 463 T CB 1.759 70.732 68.868 0.175 0.000 1.261 463 T HN -0.141 nan 8.240 nan 0.000 0.485 464 Q N 1.469 121.330 119.800 0.103 0.000 2.356 464 Q HA 0.245 4.584 4.340 -0.001 0.000 0.205 464 Q C 0.711 176.771 176.000 0.100 0.000 0.901 464 Q CA -0.025 55.829 55.803 0.085 0.000 0.938 464 Q CB 0.680 29.456 28.738 0.064 0.000 1.081 464 Q HN 0.385 nan 8.270 nan 0.000 0.517 465 R N 1.252 121.837 120.500 0.142 0.000 2.577 465 R HA 0.194 4.533 4.340 -0.001 0.000 0.269 465 R C -0.224 176.182 176.300 0.177 0.000 1.084 465 R CA -0.150 56.036 56.100 0.144 0.000 1.163 465 R CB 0.554 30.944 30.300 0.149 0.000 1.100 465 R HN 0.101 nan 8.270 nan 0.000 0.547 466 E N 1.448 121.724 120.200 0.126 0.000 2.129 466 E HA -0.008 4.342 4.350 -0.001 0.000 0.283 466 E C -0.685 176.017 176.600 0.170 0.000 1.080 466 E CA -0.142 56.336 56.400 0.130 0.000 0.867 466 E CB 0.636 30.377 29.700 0.068 0.000 1.056 466 E HN 0.314 nan 8.360 nan 0.000 0.404 467 W N 2.627 123.931 121.300 0.006 0.000 2.170 467 W HA 0.184 4.844 4.660 -0.001 0.000 0.336 467 W C 0.560 177.083 176.519 0.006 0.000 1.283 467 W CA -0.292 57.058 57.345 0.008 0.000 1.224 467 W CB 1.054 30.520 29.460 0.009 0.000 1.132 467 W HN 0.582 nan 8.180 nan 0.000 0.571 468 G N 4.041 112.683 108.800 -0.264 0.000 2.483 468 G HA2 0.278 4.237 3.960 -0.001 0.000 0.248 468 G HA3 0.278 4.237 3.960 -0.001 0.000 0.248 468 G C -0.582 174.348 174.900 0.051 0.000 1.248 468 G CA -0.689 44.342 45.100 -0.116 0.000 0.838 468 G HN 0.506 nan 8.290 nan 0.000 0.566 469 R N 2.057 122.592 120.500 0.058 0.000 2.312 469 R HA 0.307 4.647 4.340 -0.001 0.000 0.311 469 R C -2.045 174.312 176.300 0.095 0.000 1.004 469 R CA -1.254 54.898 56.100 0.087 0.000 0.902 469 R CB 1.258 31.594 30.300 0.060 0.000 1.073 469 R HN 0.465 nan 8.270 nan 0.000 0.457 470 P HA 0.140 nan 4.420 nan 0.000 0.276 470 P C -0.177 177.187 177.300 0.107 0.000 1.230 470 P CA -0.204 63.001 63.100 0.176 0.000 0.776 470 P CB 0.836 32.689 31.700 0.254 0.000 0.888 471 I N 3.051 123.671 120.570 0.083 0.000 2.668 471 I HA 0.012 4.181 4.170 -0.001 0.000 0.285 471 I C 0.994 177.119 176.117 0.014 0.000 1.168 471 I CA 0.514 61.834 61.300 0.032 0.000 1.424 471 I CB -0.033 37.968 38.000 0.002 0.000 1.377 471 I HN 0.190 nan 8.210 nan 0.000 0.560 472 K N 6.949 127.356 120.400 0.013 0.000 2.345 472 K HA 0.452 4.771 4.320 -0.001 0.000 0.255 472 K C -0.693 175.903 176.600 -0.007 0.000 0.934 472 K CA -1.013 55.276 56.287 0.003 0.000 0.801 472 K CB 2.200 34.711 32.500 0.018 0.000 1.137 472 K HN 0.408 nan 8.250 nan 0.000 0.424 473 K N 1.189 121.578 120.400 -0.019 0.000 2.276 473 K HA 0.001 4.321 4.320 -0.001 0.000 0.259 473 K C -0.177 176.418 176.600 -0.007 0.000 1.001 473 K CA -0.191 56.085 56.287 -0.018 0.000 0.927 473 K CB 0.397 32.878 32.500 -0.032 0.000 0.969 473 K HN 0.509 nan 8.250 nan 0.000 0.490 474 D N 2.864 123.264 120.400 -0.001 0.000 2.380 474 D HA 0.079 4.718 4.640 -0.001 0.000 0.230 474 D C -1.462 174.842 176.300 0.007 0.000 1.154 474 D CA -2.450 51.553 54.000 0.005 0.000 0.859 474 D CB 1.105 41.912 40.800 0.011 0.000 1.045 474 D HN 0.185 nan 8.370 nan 0.000 0.495 475 P HA -0.197 nan 4.420 nan 0.000 0.217 475 P C 0.607 177.917 177.300 0.015 0.000 1.151 475 P CA 1.028 64.130 63.100 0.003 0.000 0.849 475 P CB 0.580 32.280 31.700 0.001 0.000 0.787 476 D N -0.319 120.094 120.400 0.021 0.000 2.117 476 D HA -0.089 4.550 4.640 -0.001 0.000 0.198 476 D C 2.180 178.521 176.300 0.069 0.000 0.982 476 D CA 0.931 54.952 54.000 0.035 0.000 0.828 476 D CB -0.730 40.082 40.800 0.019 0.000 0.967 476 D HN 0.074 nan 8.370 nan 0.000 0.464 477 V N 0.890 120.841 119.914 0.062 0.000 2.295 477 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 477 V C 2.722 178.869 176.094 0.088 0.000 1.049 477 V CA 1.001 63.359 62.300 0.098 0.000 1.024 477 V CB -0.682 31.180 31.823 0.064 0.000 0.648 477 V HN 0.027 nan 8.190 nan 0.000 0.447 478 V N 0.623 120.557 119.914 0.034 0.000 2.219 478 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 478 V C 2.823 178.917 176.094 0.001 0.000 1.053 478 V CA 2.407 64.704 62.300 -0.005 0.000 1.009 478 V CB -1.382 30.424 31.823 -0.030 0.000 0.636 478 V HN 0.558 nan 8.190 nan 0.000 0.445 479 A N -0.324 122.509 122.820 0.020 0.000 1.892 479 A HA -0.366 3.954 4.320 -0.001 0.000 0.218 479 A C 2.136 179.755 177.584 0.058 0.000 1.188 479 A CA 2.730 54.783 52.037 0.028 0.000 0.631 479 A CB -0.998 18.024 19.000 0.037 0.000 0.822 479 A HN 0.837 nan 8.150 nan 0.000 0.447 480 H N -0.248 118.831 119.070 0.014 0.000 2.319 480 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 480 H C 1.650 177.007 175.328 0.048 0.000 1.092 480 H CA 2.089 58.153 56.048 0.027 0.000 1.302 480 H CB -0.366 29.411 29.762 0.024 0.000 1.373 480 H HN 0.416 nan 8.280 nan 0.000 0.497 481 I N 0.313 120.744 120.570 -0.231 0.000 2.546 481 I HA -0.190 3.980 4.170 -0.001 0.000 0.255 481 I C 1.749 177.845 176.117 -0.035 0.000 1.163 481 I CA 1.018 62.200 61.300 -0.196 0.000 1.457 481 I CB -0.187 37.803 38.000 -0.016 0.000 1.092 481 I HN 0.345 nan 8.210 nan 0.000 0.434 482 D N 1.077 121.451 120.400 -0.044 0.000 2.144 482 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 482 D C 2.225 178.541 176.300 0.026 0.000 0.984 482 D CA 1.539 55.521 54.000 -0.029 0.000 0.834 482 D CB 0.130 40.898 40.800 -0.053 0.000 0.955 482 D HN 0.369 nan 8.370 nan 0.000 0.465 483 A N 1.142 123.959 122.820 -0.006 0.000 1.854 483 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 483 A C 2.100 179.691 177.584 0.012 0.000 1.192 483 A CA 0.709 52.752 52.037 0.010 0.000 0.611 483 A CB -0.409 18.601 19.000 0.017 0.000 0.832 483 A HN 0.111 nan 8.150 nan 0.000 0.442 484 I N -0.939 119.597 120.570 -0.058 0.000 2.756 484 I HA -0.204 3.965 4.170 -0.001 0.000 0.262 484 I C 2.193 178.314 176.117 0.007 0.000 1.225 484 I CA 0.225 61.489 61.300 -0.061 0.000 1.472 484 I CB -1.359 36.524 38.000 -0.195 0.000 1.094 484 I HN 0.673 nan 8.210 nan 0.000 0.454 485 W N 2.427 123.658 121.300 -0.115 0.000 2.305 485 W HA -0.305 4.354 4.660 -0.001 0.000 0.308 485 W C 1.867 178.349 176.519 -0.062 0.000 1.226 485 W CA 1.853 59.145 57.345 -0.089 0.000 1.253 485 W CB -0.135 29.265 29.460 -0.101 0.000 1.146 485 W HN 0.185 nan 8.180 nan 0.000 0.507 486 D N -0.247 120.174 120.400 0.035 0.000 2.144 486 D HA -0.177 4.462 4.640 -0.001 0.000 0.200 486 D C 1.989 178.225 176.300 -0.107 0.000 0.978 486 D CA 1.472 55.446 54.000 -0.043 0.000 0.833 486 D CB -0.460 40.360 40.800 0.033 0.000 0.961 486 D HN 0.361 nan 8.370 nan 0.000 0.470 487 E N -0.076 120.076 120.200 -0.080 0.000 2.208 487 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 487 E C 2.148 178.677 176.600 -0.119 0.000 0.988 487 E CA 0.151 56.505 56.400 -0.076 0.000 0.828 487 E CB 0.067 29.742 29.700 -0.042 0.000 0.763 487 E HN 0.239 nan 8.360 nan 0.000 0.478 488 L N 0.491 121.597 121.223 -0.195 0.000 2.141 488 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 488 L C 1.257 177.977 176.870 -0.250 0.000 1.094 488 L CA 0.587 55.284 54.840 -0.238 0.000 0.763 488 L CB -0.350 41.494 42.059 -0.359 0.000 0.908 488 L HN 0.176 nan 8.230 nan 0.000 0.437 489 A N -0.165 122.476 122.820 -0.300 0.000 2.511 489 A HA -0.240 4.079 4.320 -0.001 0.000 0.297 489 A C 1.169 178.655 177.584 -0.164 0.000 1.476 489 A CA 0.760 52.673 52.037 -0.206 0.000 0.757 489 A CB -2.011 16.921 19.000 -0.113 0.000 1.072 489 A HN 0.479 nan 8.150 nan 0.000 0.413 490 I N -1.626 118.805 120.570 -0.231 0.000 2.353 490 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 490 I C 1.411 177.560 176.117 0.053 0.000 1.119 490 I CA 0.812 62.062 61.300 -0.084 0.000 1.417 490 I CB -0.173 37.773 38.000 -0.089 0.000 1.078 490 I HN 0.533 nan 8.210 nan 0.000 0.421 491 F N 0.000 119.850 119.950 -0.166 0.000 2.286 491 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 491 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 491 F CB 0.000 39.005 39.000 0.008 0.000 1.145 491 F HN 0.000 nan 8.300 nan 0.000 0.574