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 2e8x_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XHGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXXELLYI IDHLSEL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 K N 1.130 121.530 120.400 -0.000 0.000 2.262 5 K HA 0.269 4.589 4.320 0.001 0.000 0.200 5 K C 1.669 178.268 176.600 -0.000 0.000 1.049 5 K CA 0.695 56.982 56.287 -0.000 0.000 0.979 5 K CB -0.003 32.496 32.500 -0.001 0.000 0.773 5 K HN 0.233 nan 8.250 nan 0.000 0.474 6 M N 0.442 120.042 119.600 -0.000 0.000 2.123 6 M HA -0.096 4.385 4.480 0.001 0.000 0.263 6 M C 1.251 177.552 176.300 0.000 0.000 1.069 6 M CA 1.766 57.066 55.300 0.000 0.000 1.133 6 M CB -0.256 32.344 32.600 0.000 0.000 1.356 6 M HN 0.164 nan 8.290 nan 0.000 0.415 7 E N 0.426 120.626 120.200 0.000 0.000 2.110 7 E HA -0.163 4.187 4.350 0.001 0.000 0.193 7 E C 2.013 178.613 176.600 0.000 0.000 0.988 7 E CA 1.286 57.687 56.400 0.000 0.000 0.804 7 E CB -0.159 29.541 29.700 0.000 0.000 0.745 7 E HN 0.651 nan 8.360 nan 0.000 0.458 8 A N 2.099 124.919 122.820 0.000 0.000 1.851 8 A HA -0.252 4.069 4.320 0.001 0.000 0.216 8 A C 2.010 179.594 177.584 0.001 0.000 1.195 8 A CA 1.659 53.696 52.037 0.000 0.000 0.622 8 A CB -0.409 18.591 19.000 0.000 0.000 0.831 8 A HN 0.062 nan 8.150 nan 0.000 0.444 9 K N -0.697 119.703 120.400 0.001 0.000 2.103 9 K HA -0.134 4.186 4.320 0.001 0.000 0.207 9 K C 1.873 178.474 176.600 0.002 0.000 1.048 9 K CA 1.383 57.670 56.287 0.001 0.000 0.930 9 K CB -0.383 32.118 32.500 0.001 0.000 0.716 9 K HN 0.413 nan 8.250 nan 0.000 0.444 10 I N 1.874 122.445 120.570 0.002 0.000 2.163 10 I HA -0.265 3.905 4.170 0.001 0.000 0.240 10 I C 2.385 178.503 176.117 0.002 0.000 1.081 10 I CA 1.472 62.774 61.300 0.002 0.000 1.353 10 I CB -1.124 36.877 38.000 0.002 0.000 1.054 10 I HN 0.315 nan 8.210 nan 0.000 0.407 11 D N 0.806 121.207 120.400 0.002 0.000 2.149 11 D HA -0.267 4.373 4.640 0.001 0.000 0.198 11 D C 2.005 178.307 176.300 0.002 0.000 0.990 11 D CA 1.348 55.349 54.000 0.001 0.000 0.839 11 D CB 0.249 41.049 40.800 0.001 0.000 0.948 11 D HN 0.483 nan 8.370 nan 0.000 0.460 12 E N -0.178 120.024 120.200 0.002 0.000 2.077 12 E HA -0.193 4.158 4.350 0.001 0.000 0.193 12 E C 2.405 179.008 176.600 0.005 0.000 0.989 12 E CA 0.512 56.914 56.400 0.003 0.000 0.800 12 E CB -0.128 29.574 29.700 0.003 0.000 0.746 12 E HN 0.201 nan 8.360 nan 0.000 0.452 13 L N 1.652 122.879 121.223 0.006 0.000 1.994 13 L HA -0.135 4.205 4.340 0.001 0.000 0.208 13 L C 2.432 179.307 176.870 0.008 0.000 1.071 13 L CA 1.919 56.764 54.840 0.008 0.000 0.745 13 L CB -0.557 41.508 42.059 0.008 0.000 0.892 13 L HN 0.456 nan 8.230 nan 0.000 0.431 14 I N -3.217 117.356 120.570 0.005 0.000 2.916 14 I HA -0.130 4.040 4.170 0.001 0.000 0.267 14 I C 1.445 177.564 176.117 0.002 0.000 1.263 14 I CA 1.285 62.587 61.300 0.003 0.000 1.471 14 I CB -0.615 37.386 38.000 0.001 0.000 1.089 14 I HN 0.319 nan 8.210 nan 0.000 0.468 15 N N 1.360 120.062 118.700 0.003 0.000 2.353 15 N HA 0.125 4.865 4.740 0.001 0.000 0.185 15 N C 0.029 175.541 175.510 0.003 0.000 1.098 15 N CA 0.106 53.157 53.050 0.002 0.000 0.872 15 N CB 0.192 38.679 38.487 0.001 0.000 0.970 15 N HN 0.509 nan 8.380 nan 0.000 0.467 16 N N 0.720 119.424 118.700 0.006 0.000 2.483 16 N HA 0.148 4.888 4.740 0.001 0.000 0.285 16 N C -0.793 174.724 175.510 0.011 0.000 1.210 16 N CA -0.398 52.657 53.050 0.009 0.000 0.931 16 N CB 1.282 39.776 38.487 0.012 0.000 1.220 16 N HN -0.070 nan 8.380 nan 0.000 0.542 17 D N 1.185 121.593 120.400 0.014 0.000 2.357 17 D HA 0.186 4.827 4.640 0.001 0.000 0.242 17 D C -1.805 174.513 176.300 0.029 0.000 1.153 17 D CA -0.569 53.441 54.000 0.016 0.000 0.918 17 D CB 0.145 40.956 40.800 0.018 0.000 1.181 17 D HN 0.286 nan 8.370 nan 0.000 0.435 18 P HA 0.001 nan 4.420 nan 0.000 0.265 18 P C -0.322 177.036 177.300 0.096 0.000 1.193 18 P CA -0.218 62.913 63.100 0.051 0.000 0.765 18 P CB 0.546 32.264 31.700 0.029 0.000 0.823 19 V N 4.888 124.868 119.914 0.109 0.000 2.614 19 V HA 0.163 4.284 4.120 0.001 0.000 0.291 19 V C 0.121 176.373 176.094 0.263 0.000 1.049 19 V CA 0.167 62.546 62.300 0.132 0.000 1.038 19 V CB 0.370 32.235 31.823 0.070 0.000 0.980 19 V HN 0.667 nan 8.190 nan 0.000 0.481 20 W N 5.185 126.477 121.300 -0.013 0.000 3.326 20 W HA 0.487 5.147 4.660 0.001 0.000 0.333 20 W C -0.294 176.219 176.519 -0.010 0.000 1.108 20 W CA -0.624 56.711 57.345 -0.017 0.000 1.245 20 W CB 2.263 31.715 29.460 -0.013 0.000 1.331 20 W HN 0.673 nan 8.180 nan 0.000 0.464 21 S N 1.522 116.912 115.700 -0.518 0.000 2.722 21 S HA 0.384 4.854 4.470 0.001 0.000 0.292 21 S C 0.958 175.301 174.600 -0.430 0.000 1.135 21 S CA 0.064 58.052 58.200 -0.353 0.000 1.003 21 S CB 1.766 64.796 63.200 -0.284 0.000 1.067 21 S HN 0.486 nan 8.310 nan 0.000 0.546 22 S N 0.248 115.826 115.700 -0.204 0.000 2.489 22 S HA -0.061 4.409 4.470 0.001 0.000 0.228 22 S C 1.421 175.922 174.600 -0.165 0.000 0.995 22 S CA 0.356 58.478 58.200 -0.130 0.000 0.934 22 S CB -0.553 62.622 63.200 -0.041 0.000 0.771 22 S HN 0.676 nan 8.310 nan 0.000 0.522 23 Q N 2.335 122.009 119.800 -0.211 0.000 2.046 23 Q HA 0.093 4.433 4.340 0.001 0.000 0.200 23 Q C 1.988 177.820 176.000 -0.279 0.000 0.975 23 Q CA 1.471 57.162 55.803 -0.187 0.000 0.836 23 Q CB -0.529 28.109 28.738 -0.167 0.000 0.896 23 Q HN 0.501 nan 8.270 nan 0.000 0.428 24 N N 0.499 118.885 118.700 -0.524 0.000 2.069 24 N HA -0.196 4.544 4.740 0.001 0.000 0.191 24 N C 1.679 176.888 175.510 -0.501 0.000 1.031 24 N CA 1.362 53.914 53.050 -0.830 0.000 0.852 24 N CB -0.305 36.988 38.487 -1.991 0.000 1.018 24 N HN 0.228 nan 8.380 nan 0.000 0.423 25 E N 0.967 120.964 120.200 -0.338 0.000 2.085 25 E HA -0.060 4.290 4.350 0.001 0.000 0.194 25 E C 1.816 178.467 176.600 0.085 0.000 0.994 25 E CA 1.253 57.758 56.400 0.175 0.000 0.801 25 E CB -0.288 29.549 29.700 0.228 0.000 0.743 25 E HN 0.181 nan 8.360 nan 0.000 0.453 26 S N -0.106 115.584 115.700 -0.015 0.000 2.382 26 S HA -0.078 4.392 4.470 0.001 0.000 0.228 26 S C 1.872 176.464 174.600 -0.013 0.000 1.027 26 S CA 0.855 59.054 58.200 -0.001 0.000 0.991 26 S CB -0.250 62.938 63.200 -0.021 0.000 0.823 26 S HN 0.256 nan 8.310 nan 0.000 0.469 27 L N 0.874 122.068 121.223 -0.049 0.000 1.994 27 L HA -0.110 4.230 4.340 0.001 0.000 0.208 27 L C 1.963 178.816 176.870 -0.030 0.000 1.071 27 L CA 1.087 55.901 54.840 -0.043 0.000 0.745 27 L CB -0.481 41.539 42.059 -0.064 0.000 0.892 27 L HN 0.311 nan 8.230 nan 0.000 0.431 28 I N -0.649 119.931 120.570 0.017 0.000 2.756 28 I HA -0.173 3.997 4.170 0.001 0.000 0.262 28 I C 2.379 178.507 176.117 0.019 0.000 1.225 28 I CA 1.127 62.436 61.300 0.015 0.000 1.472 28 I CB -0.974 37.042 38.000 0.027 0.000 1.094 28 I HN 0.107 nan 8.210 nan 0.000 0.454 29 S N -0.266 115.459 115.700 0.042 0.000 2.524 29 S HA 0.040 4.510 4.470 0.001 0.000 0.216 29 S C 1.812 176.414 174.600 0.002 0.000 0.987 29 S CA -0.006 58.240 58.200 0.076 0.000 0.909 29 S CB 0.192 63.459 63.200 0.112 0.000 0.781 29 S HN 0.398 nan 8.310 nan 0.000 0.521 30 K N 1.562 121.874 120.400 -0.147 0.000 2.074 30 K HA -0.121 4.199 4.320 0.001 0.000 0.209 30 K C -1.017 175.192 176.600 -0.651 0.000 1.048 30 K CA 1.546 57.617 56.287 -0.360 0.000 0.926 30 K CB -1.129 31.067 32.500 -0.508 0.000 0.713 30 K HN 0.281 nan 8.250 nan 0.000 0.444 31 P HA -0.157 nan 4.420 nan 0.000 0.219 31 P C 1.005 178.315 177.300 0.017 0.000 1.150 31 P CA 1.000 63.831 63.100 -0.449 0.000 0.814 31 P CB -0.002 31.584 31.700 -0.191 0.000 0.787 32 Y N 0.724 120.991 120.300 -0.055 0.000 2.153 32 Y HA -0.127 4.424 4.550 0.001 0.000 0.289 32 Y C 1.996 177.924 175.900 0.047 0.000 1.127 32 Y CA 1.493 59.607 58.100 0.023 0.000 1.131 32 Y CB -0.839 37.640 38.460 0.032 0.000 0.995 32 Y HN -0.175 nan 8.280 nan 0.000 0.505 33 N N -0.344 118.469 118.700 0.188 0.000 2.192 33 N HA -0.258 4.482 4.740 0.001 0.000 0.188 33 N C 1.941 177.483 175.510 0.053 0.000 1.013 33 N CA 1.628 54.747 53.050 0.115 0.000 0.863 33 N CB -0.816 37.752 38.487 0.136 0.000 0.990 33 N HN 0.585 nan 8.380 nan 0.000 0.430 34 H N 0.398 119.488 119.070 0.033 0.000 2.387 34 H HA -0.002 4.555 4.556 0.001 0.000 0.299 34 H C 1.943 177.284 175.328 0.021 0.000 1.090 34 H CA 0.866 56.976 56.048 0.104 0.000 1.332 34 H CB -0.091 29.863 29.762 0.320 0.000 1.386 34 H HN 0.202 nan 8.280 nan 0.000 0.516 35 I N 0.626 121.109 120.570 -0.145 0.000 3.251 35 I HA -0.132 4.039 4.170 0.001 0.000 0.277 35 I C 1.893 177.868 176.117 -0.236 0.000 1.268 35 I CA 0.157 61.329 61.300 -0.214 0.000 1.449 35 I CB -0.018 37.895 38.000 -0.146 0.000 1.083 35 I HN 0.213 nan 8.210 nan 0.000 0.464 36 L N 0.091 121.167 121.223 -0.244 0.000 2.201 36 L HA -0.190 4.150 4.340 0.001 0.000 0.212 36 L C 2.270 179.078 176.870 -0.102 0.000 1.105 36 L CA 1.025 55.767 54.840 -0.163 0.000 0.775 36 L CB -0.388 41.612 42.059 -0.099 0.000 0.913 36 L HN 0.319 nan 8.230 nan 0.000 0.440 37 L N -0.067 121.075 121.223 -0.135 0.000 2.187 37 L HA -0.177 4.163 4.340 0.001 0.000 0.213 37 L C 1.527 178.350 176.870 -0.078 0.000 1.100 37 L CA 0.685 55.463 54.840 -0.103 0.000 0.765 37 L CB -0.664 41.305 42.059 -0.150 0.000 0.904 37 L HN 0.228 nan 8.230 nan 0.000 0.437 38 K N 2.404 122.748 120.400 -0.094 0.000 2.451 38 K HA 0.083 4.404 4.320 0.001 0.000 0.280 38 K C -2.049 174.552 176.600 0.002 0.000 1.020 38 K CA -1.189 55.073 56.287 -0.041 0.000 1.008 38 K CB 0.772 33.248 32.500 -0.040 0.000 0.917 38 K HN -0.097 nan 8.250 nan 0.000 0.478 39 P HA 0.167 nan 4.420 nan 0.000 0.307 39 P C 0.397 177.751 177.300 0.089 0.000 1.306 39 P CA 0.423 63.559 63.100 0.061 0.000 0.742 39 P CB 0.340 32.083 31.700 0.072 0.000 1.349 40 G N -0.950 107.932 108.800 0.137 0.000 2.213 40 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 40 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 40 G C 1.151 176.137 174.900 0.143 0.000 0.991 40 G CA 0.572 45.781 45.100 0.181 0.000 0.629 40 G HN 0.663 nan 8.290 nan 0.000 0.517 41 K N 0.550 121.000 120.400 0.082 0.000 2.152 41 K HA -0.099 4.221 4.320 0.001 0.000 0.206 41 K C 2.212 178.821 176.600 0.016 0.000 1.048 41 K CA 1.601 57.907 56.287 0.031 0.000 0.933 41 K CB -0.241 32.274 32.500 0.024 0.000 0.721 41 K HN 0.452 nan 8.250 nan 0.000 0.447 42 N N 0.059 118.775 118.700 0.027 0.000 2.135 42 N HA -0.108 4.633 4.740 0.001 0.000 0.186 42 N C 1.619 177.050 175.510 -0.132 0.000 1.027 42 N CA 1.145 54.149 53.050 -0.076 0.000 0.849 42 N CB -0.307 38.092 38.487 -0.147 0.000 1.002 42 N HN 0.144 nan 8.380 nan 0.000 0.425 43 F N 1.342 121.282 119.950 -0.016 0.000 2.333 43 F HA -0.069 4.459 4.527 0.001 0.000 0.300 43 F C 2.537 178.306 175.800 -0.051 0.000 1.083 43 F CA 0.730 58.717 58.000 -0.023 0.000 1.395 43 F CB -0.033 38.960 39.000 -0.011 0.000 1.056 43 F HN -0.050 nan 8.300 nan 0.000 0.529 44 R N 0.195 120.724 120.500 0.048 0.000 2.055 44 R HA -0.057 4.283 4.340 0.001 0.000 0.226 44 R C 2.086 178.354 176.300 -0.054 0.000 1.135 44 R CA 0.925 56.984 56.100 -0.069 0.000 0.959 44 R CB -0.909 29.286 30.300 -0.175 0.000 0.854 44 R HN 0.176 nan 8.270 nan 0.000 0.431 45 L N 1.341 122.534 121.223 -0.050 0.000 2.042 45 L HA -0.168 4.172 4.340 0.001 0.000 0.210 45 L C 1.779 178.625 176.870 -0.040 0.000 1.076 45 L CA 2.141 56.954 54.840 -0.044 0.000 0.749 45 L CB -0.988 41.045 42.059 -0.043 0.000 0.893 45 L HN 0.326 nan 8.230 nan 0.000 0.432 46 N N -0.923 117.739 118.700 -0.063 0.000 2.104 46 N HA -0.235 4.505 4.740 0.001 0.000 0.190 46 N C 1.783 177.297 175.510 0.007 0.000 1.024 46 N CA 1.574 54.593 53.050 -0.053 0.000 0.853 46 N CB -0.369 38.047 38.487 -0.119 0.000 1.008 46 N HN 0.316 nan 8.380 nan 0.000 0.424 47 L N 0.588 121.827 121.223 0.027 0.000 2.083 47 L HA 0.055 4.395 4.340 0.001 0.000 0.209 47 L C 1.806 178.708 176.870 0.053 0.000 1.083 47 L CA 1.353 56.233 54.840 0.067 0.000 0.752 47 L CB -0.633 41.476 42.059 0.084 0.000 0.899 47 L HN 0.325 nan 8.230 nan 0.000 0.433 48 I N -2.132 118.448 120.570 0.016 0.000 2.163 48 I HA -0.253 3.918 4.170 0.001 0.000 0.240 48 I C 2.336 178.461 176.117 0.014 0.000 1.081 48 I CA 1.030 62.337 61.300 0.011 0.000 1.353 48 I CB -0.545 37.449 38.000 -0.010 0.000 1.054 48 I HN 0.020 nan 8.210 nan 0.000 0.407 49 V N 0.662 120.579 119.914 0.005 0.000 2.215 49 V HA -0.347 3.774 4.120 0.001 0.000 0.249 49 V C 2.599 178.702 176.094 0.014 0.000 1.054 49 V CA 1.927 64.228 62.300 0.003 0.000 1.012 49 V CB -0.854 30.964 31.823 -0.007 0.000 0.639 49 V HN 0.453 nan 8.190 nan 0.000 0.448 50 Q N -0.628 119.188 119.800 0.027 0.000 2.118 50 Q HA -0.237 4.103 4.340 0.001 0.000 0.211 50 Q C 2.102 178.124 176.000 0.038 0.000 0.998 50 Q CA 2.177 58.004 55.803 0.040 0.000 0.872 50 Q CB -0.678 28.102 28.738 0.071 0.000 0.925 50 Q HN 0.681 nan 8.270 nan 0.000 0.414 51 I N 0.409 121.008 120.570 0.048 0.000 2.493 51 I HA -0.216 3.954 4.170 0.001 0.000 0.254 51 I C 2.094 178.221 176.117 0.017 0.000 1.160 51 I CA 0.626 61.953 61.300 0.046 0.000 1.445 51 I CB -0.353 37.690 38.000 0.071 0.000 1.086 51 I HN 0.306 nan 8.210 nan 0.000 0.433 52 N N 1.089 119.794 118.700 0.010 0.000 2.453 52 N HA -0.144 4.597 4.740 0.001 0.000 0.183 52 N C 1.790 177.298 175.510 -0.004 0.000 1.041 52 N CA 0.366 53.414 53.050 -0.003 0.000 0.900 52 N CB 0.139 38.624 38.487 -0.004 0.000 0.961 52 N HN 0.333 nan 8.380 nan 0.000 0.443 53 R N -0.145 120.356 120.500 0.001 0.000 2.193 53 R HA -0.064 4.276 4.340 0.001 0.000 0.229 53 R C 1.770 178.070 176.300 -0.000 0.000 1.110 53 R CA 0.856 56.956 56.100 -0.000 0.000 0.988 53 R CB 0.077 30.378 30.300 0.000 0.000 0.871 53 R HN 0.165 nan 8.270 nan 0.000 0.458 54 V N -0.214 119.698 119.914 -0.002 0.000 2.949 54 V HA -0.029 4.091 4.120 0.001 0.000 0.245 54 V C 1.895 177.988 176.094 -0.001 0.000 1.086 54 V CA 0.922 63.225 62.300 0.006 0.000 1.097 54 V CB 0.015 31.840 31.823 0.003 0.000 0.762 54 V HN 0.191 nan 8.190 nan 0.000 0.470 55 M N -0.734 118.841 119.600 -0.043 0.000 2.534 55 M HA 0.265 4.745 4.480 0.001 0.000 0.263 55 M C 0.401 176.675 176.300 -0.043 0.000 1.152 55 M CA 0.286 55.527 55.300 -0.098 0.000 1.145 55 M CB -0.836 31.693 32.600 -0.119 0.000 1.333 55 M HN 0.413 nan 8.290 nan 0.000 0.477 56 N N 2.601 121.290 118.700 -0.019 0.000 2.642 56 N HA -0.154 4.586 4.740 0.001 0.000 0.269 56 N C -0.891 174.615 175.510 -0.007 0.000 1.073 56 N CA 0.462 53.508 53.050 -0.006 0.000 0.748 56 N CB -1.629 36.861 38.487 0.005 0.000 0.894 56 N HN 0.412 nan 8.380 nan 0.000 0.548 57 L N 1.001 122.218 121.223 -0.010 0.000 2.375 57 L HA 0.394 4.735 4.340 0.001 0.000 0.271 57 L C -1.437 175.432 176.870 -0.002 0.000 1.107 57 L CA -1.688 53.148 54.840 -0.007 0.000 0.806 57 L CB 0.527 42.581 42.059 -0.008 0.000 1.146 57 L HN -0.041 nan 8.230 nan 0.000 0.447 58 P HA 0.039 nan 4.420 nan 0.000 0.265 58 P C 0.072 177.373 177.300 0.001 0.000 1.222 58 P CA -0.050 63.051 63.100 0.002 0.000 0.767 58 P CB 0.612 32.314 31.700 0.004 0.000 0.801 59 K N 1.903 122.303 120.400 0.000 0.000 2.159 59 K HA -0.294 4.027 4.320 0.001 0.000 0.217 59 K C 1.522 178.122 176.600 0.001 0.000 1.048 59 K CA 2.060 58.347 56.287 -0.000 0.000 0.941 59 K CB -0.384 32.115 32.500 -0.001 0.000 0.738 59 K HN 0.489 nan 8.250 nan 0.000 0.469 60 D N 0.452 120.853 120.400 0.002 0.000 2.108 60 D HA -0.202 4.439 4.640 0.001 0.000 0.190 60 D C 2.052 178.354 176.300 0.004 0.000 0.995 60 D CA 1.381 55.383 54.000 0.003 0.000 0.834 60 D CB -0.182 40.619 40.800 0.003 0.000 0.967 60 D HN 0.274 nan 8.370 nan 0.000 0.446 61 Q N -0.377 119.425 119.800 0.004 0.000 2.112 61 Q HA -0.194 4.146 4.340 0.001 0.000 0.206 61 Q C 2.313 178.316 176.000 0.005 0.000 0.987 61 Q CA 0.905 56.711 55.803 0.006 0.000 0.858 61 Q CB -0.174 28.568 28.738 0.007 0.000 0.905 61 Q HN 0.156 nan 8.270 nan 0.000 0.420 62 L N 0.138 121.362 121.223 0.002 0.000 2.131 62 L HA -0.148 4.192 4.340 0.001 0.000 0.210 62 L C 2.034 178.906 176.870 0.002 0.000 1.092 62 L CA 2.032 56.872 54.840 0.001 0.000 0.759 62 L CB -0.681 41.377 42.059 -0.002 0.000 0.903 62 L HN 0.189 nan 8.230 nan 0.000 0.435 63 A N -0.388 122.434 122.820 0.003 0.000 1.873 63 A HA -0.157 4.163 4.320 0.001 0.000 0.215 63 A C 2.261 179.851 177.584 0.009 0.000 1.186 63 A CA 1.886 53.927 52.037 0.005 0.000 0.616 63 A CB -0.786 18.218 19.000 0.006 0.000 0.823 63 A HN 0.440 nan 8.150 nan 0.000 0.442 64 I N -0.342 120.233 120.570 0.008 0.000 2.163 64 I HA -0.251 3.919 4.170 0.001 0.000 0.243 64 I C 2.366 178.490 176.117 0.013 0.000 1.085 64 I CA 1.269 62.574 61.300 0.009 0.000 1.347 64 I CB -0.355 37.648 38.000 0.006 0.000 1.044 64 I HN 0.156 nan 8.210 nan 0.000 0.408 65 V N -0.061 119.860 119.914 0.012 0.000 2.332 65 V HA -0.331 3.790 4.120 0.001 0.000 0.248 65 V C 2.611 178.713 176.094 0.014 0.000 1.055 65 V CA 2.304 64.613 62.300 0.015 0.000 1.038 65 V CB -0.521 31.308 31.823 0.010 0.000 0.651 65 V HN 0.484 nan 8.190 nan 0.000 0.450 66 S N -0.959 114.746 115.700 0.008 0.000 2.368 66 S HA -0.263 4.208 4.470 0.001 0.000 0.224 66 S C 2.019 176.631 174.600 0.019 0.000 1.029 66 S CA 1.914 60.117 58.200 0.005 0.000 0.988 66 S CB -0.181 63.020 63.200 0.001 0.000 0.838 66 S HN 0.711 nan 8.310 nan 0.000 0.462 67 Q N 0.287 120.103 119.800 0.026 0.000 2.124 67 Q HA -0.025 4.316 4.340 0.001 0.000 0.202 67 Q C 2.183 178.215 176.000 0.053 0.000 0.977 67 Q CA 1.730 57.558 55.803 0.041 0.000 0.850 67 Q CB -0.297 28.459 28.738 0.029 0.000 0.901 67 Q HN 0.589 nan 8.270 nan 0.000 0.429 68 I N -0.149 120.449 120.570 0.046 0.000 2.163 68 I HA -0.290 3.881 4.170 0.001 0.000 0.243 68 I C 2.183 178.353 176.117 0.088 0.000 1.085 68 I CA 0.980 62.322 61.300 0.069 0.000 1.347 68 I CB -0.349 37.694 38.000 0.073 0.000 1.044 68 I HN 0.065 nan 8.210 nan 0.000 0.408 69 V N 0.484 120.431 119.914 0.054 0.000 2.295 69 V HA -0.254 3.866 4.120 0.001 0.000 0.246 69 V C 2.550 178.682 176.094 0.063 0.000 1.049 69 V CA 1.764 64.080 62.300 0.026 0.000 1.024 69 V CB -0.606 31.198 31.823 -0.031 0.000 0.648 69 V HN 0.376 nan 8.190 nan 0.000 0.447 70 E N 0.080 120.323 120.200 0.072 0.000 2.058 70 E HA -0.194 4.156 4.350 0.001 0.000 0.194 70 E C 2.179 178.918 176.600 0.230 0.000 0.997 70 E CA 1.303 57.779 56.400 0.128 0.000 0.801 70 E CB -0.508 29.265 29.700 0.122 0.000 0.746 70 E HN 0.520 nan 8.360 nan 0.000 0.450 71 L N 0.087 121.440 121.223 0.218 0.000 2.012 71 L HA -0.203 4.138 4.340 0.001 0.000 0.210 71 L C 2.569 179.604 176.870 0.275 0.000 1.073 71 L CA 0.990 55.983 54.840 0.255 0.000 0.748 71 L CB -0.417 41.698 42.059 0.094 0.000 0.891 71 L HN 0.133 nan 8.230 nan 0.000 0.431 72 L N -1.412 119.937 121.223 0.210 0.000 2.056 72 L HA -0.232 4.109 4.340 0.001 0.000 0.207 72 L C 2.632 179.611 176.870 0.182 0.000 1.078 72 L CA 1.141 56.096 54.840 0.190 0.000 0.749 72 L CB -0.658 41.431 42.059 0.050 0.000 0.901 72 L HN 0.323 nan 8.230 nan 0.000 0.433 73 H N 0.427 119.530 119.070 0.055 0.000 2.293 73 H HA -0.127 4.430 4.556 0.001 0.000 0.300 73 H C 2.162 177.523 175.328 0.055 0.000 1.082 73 H CA 1.946 58.001 56.048 0.012 0.000 1.308 73 H CB 0.109 29.846 29.762 -0.042 0.000 1.375 73 H HN 0.172 nan 8.280 nan 0.000 0.495 74 N N -0.141 118.625 118.700 0.110 0.000 2.244 74 N HA -0.107 4.633 4.740 0.001 0.000 0.183 74 N C 1.983 177.518 175.510 0.043 0.000 1.016 74 N CA 1.261 54.307 53.050 -0.008 0.000 0.866 74 N CB -0.202 38.245 38.487 -0.066 0.000 0.980 74 N HN 0.316 nan 8.380 nan 0.000 0.430 75 S N 0.484 116.297 115.700 0.189 0.000 2.371 75 S HA -0.080 4.390 4.470 0.001 0.000 0.224 75 S C 2.216 176.873 174.600 0.095 0.000 1.029 75 S CA 1.167 59.454 58.200 0.145 0.000 0.978 75 S CB -0.197 63.074 63.200 0.120 0.000 0.833 75 S HN 0.569 nan 8.310 nan 0.000 0.466 76 S N 2.242 118.044 115.700 0.169 0.000 2.382 76 S HA -0.000 4.470 4.470 0.001 0.000 0.228 76 S C 1.820 176.414 174.600 -0.010 0.000 1.027 76 S CA 0.837 59.101 58.200 0.108 0.000 0.991 76 S CB -0.739 62.473 63.200 0.020 0.000 0.823 76 S HN 0.429 nan 8.310 nan 0.000 0.469 77 L N 0.661 121.833 121.223 -0.084 0.000 2.056 77 L HA 0.004 4.345 4.340 0.001 0.000 0.207 77 L C 2.691 179.553 176.870 -0.014 0.000 1.078 77 L CA 1.010 55.796 54.840 -0.089 0.000 0.749 77 L CB -0.753 41.202 42.059 -0.173 0.000 0.901 77 L HN 0.298 nan 8.230 nan 0.000 0.433 78 L N -0.369 120.859 121.223 0.008 0.000 2.013 78 L HA -0.271 4.069 4.340 0.001 0.000 0.212 78 L C 2.617 179.514 176.870 0.045 0.000 1.073 78 L CA 1.185 56.060 54.840 0.058 0.000 0.753 78 L CB -0.466 41.633 42.059 0.067 0.000 0.890 78 L HN 0.239 nan 8.230 nan 0.000 0.432 79 I N -0.046 120.532 120.570 0.013 0.000 2.202 79 I HA -0.301 3.869 4.170 0.001 0.000 0.242 79 I C 2.257 178.365 176.117 -0.015 0.000 1.091 79 I CA 1.773 63.074 61.300 0.000 0.000 1.368 79 I CB -1.177 36.841 38.000 0.030 0.000 1.058 79 I HN 0.344 nan 8.210 nan 0.000 0.410 80 D N 0.981 121.375 120.400 -0.010 0.000 2.149 80 D HA -0.229 4.411 4.640 0.001 0.000 0.198 80 D C 1.630 177.921 176.300 -0.015 0.000 0.990 80 D CA 1.384 55.374 54.000 -0.017 0.000 0.839 80 D CB 0.142 40.931 40.800 -0.017 0.000 0.948 80 D HN 0.229 nan 8.370 nan 0.000 0.460 81 D N -0.389 120.018 120.400 0.011 0.000 2.224 81 D HA -0.070 4.571 4.640 0.001 0.000 0.205 81 D C 2.141 178.371 176.300 -0.117 0.000 0.965 81 D CA 0.459 54.489 54.000 0.051 0.000 0.852 81 D CB -0.025 40.888 40.800 0.189 0.000 0.947 81 D HN 0.406 nan 8.370 nan 0.000 0.494 82 I N 1.064 121.483 120.570 -0.251 0.000 2.286 82 I HA -0.188 3.982 4.170 0.001 0.000 0.245 82 I C 2.154 178.130 176.117 -0.234 0.000 1.104 82 I CA 0.977 61.984 61.300 -0.489 0.000 1.397 82 I CB -0.043 37.763 38.000 -0.324 0.000 1.072 82 I HN -0.096 nan 8.210 nan 0.000 0.417 83 E N 0.472 120.601 120.200 -0.119 0.000 2.204 83 E HA -0.206 4.145 4.350 0.001 0.000 0.195 83 E C 0.755 177.325 176.600 -0.051 0.000 0.990 83 E CA 1.031 57.392 56.400 -0.065 0.000 0.821 83 E CB 0.021 29.701 29.700 -0.033 0.000 0.750 83 E HN 0.459 nan 8.360 nan 0.000 0.477 84 D N -0.072 120.300 120.400 -0.046 0.000 2.363 84 D HA -0.011 4.629 4.640 0.001 0.000 0.214 84 D C -0.174 176.115 176.300 -0.019 0.000 1.093 84 D CA -0.011 53.977 54.000 -0.020 0.000 0.837 84 D CB -0.034 40.766 40.800 0.000 0.000 0.948 84 D HN -0.018 nan 8.370 nan 0.000 0.507 85 N N 0.831 119.504 118.700 -0.045 0.000 2.688 85 N HA -0.234 4.506 4.740 0.001 0.000 0.258 85 N C -0.906 174.637 175.510 0.056 0.000 1.016 85 N CA 0.654 53.698 53.050 -0.009 0.000 0.747 85 N CB -1.012 37.466 38.487 -0.014 0.000 0.895 85 N HN 0.203 nan 8.380 nan 0.000 0.543 86 A N 1.306 124.192 122.820 0.111 0.000 2.301 86 A HA 0.560 4.881 4.320 0.001 0.000 0.298 86 A C -0.876 176.765 177.584 0.095 0.000 1.185 86 A CA -0.878 51.211 52.037 0.087 0.000 0.830 86 A CB 0.956 20.000 19.000 0.074 0.000 1.112 86 A HN 0.348 nan 8.150 nan 0.000 0.508 87 P HA 0.122 nan 4.420 nan 0.000 0.230 87 P C -0.086 177.150 177.300 -0.107 0.000 1.168 87 P CA 0.679 63.730 63.100 -0.081 0.000 0.793 87 P CB 0.289 31.923 31.700 -0.110 0.000 0.851 88 L N -1.020 120.150 121.223 -0.089 0.000 2.393 88 L HA 0.648 4.988 4.340 0.001 0.000 0.260 88 L C -0.291 176.564 176.870 -0.026 0.000 1.002 88 L CA -1.136 53.660 54.840 -0.074 0.000 0.818 88 L CB 2.591 44.574 42.059 -0.127 0.000 1.369 88 L HN -0.276 nan 8.230 nan 0.000 0.412 89 R N 0.996 121.493 120.500 -0.004 0.000 2.548 89 R HA 0.498 4.838 4.340 0.001 0.000 0.280 89 R C -0.620 175.690 176.300 0.016 0.000 1.061 89 R CA -0.759 55.350 56.100 0.015 0.000 0.915 89 R CB 1.171 31.486 30.300 0.025 0.000 1.210 89 R HN 0.453 nan 8.270 nan 0.000 0.442 90 R N 3.210 123.728 120.500 0.029 0.000 3.484 90 R HA -0.206 4.134 4.340 0.001 0.000 0.260 90 R C 1.023 177.340 176.300 0.030 0.000 1.053 90 R CA 1.711 57.831 56.100 0.033 0.000 0.703 90 R CB -1.832 28.483 30.300 0.026 0.000 1.089 90 R HN 1.313 nan 8.270 nan 0.000 0.459 91 G N -1.808 107.012 108.800 0.034 0.000 2.328 91 G HA2 -0.451 3.510 3.960 0.001 0.000 0.256 91 G HA3 -0.451 3.510 3.960 0.001 0.000 0.256 91 G C 0.148 175.058 174.900 0.017 0.000 1.014 91 G CA 0.813 45.935 45.100 0.036 0.000 0.620 91 G HN 0.782 nan 8.290 nan 0.000 0.530 92 Q N 0.763 120.570 119.800 0.011 0.000 2.212 92 Q HA 0.646 4.987 4.340 0.001 0.000 0.238 92 Q C -0.069 175.947 176.000 0.027 0.000 0.955 92 Q CA -0.018 55.796 55.803 0.020 0.000 0.906 92 Q CB 0.856 29.599 28.738 0.008 0.000 1.215 92 Q HN 0.153 nan 8.270 nan 0.000 0.478 93 T N 2.448 117.027 114.554 0.042 0.000 2.940 93 T HA 0.090 4.440 4.350 0.001 0.000 0.309 93 T C -0.101 174.630 174.700 0.052 0.000 1.056 93 T CA 0.346 62.444 62.100 -0.005 0.000 1.137 93 T CB 0.306 69.139 68.868 -0.057 0.000 0.976 93 T HN 0.724 nan 8.240 nan 0.000 0.547 94 T N 1.224 115.731 114.554 -0.079 0.000 2.918 94 T HA 0.168 4.518 4.350 0.001 0.000 0.302 94 T C 1.599 176.215 174.700 -0.141 0.000 1.045 94 T CA -0.851 61.203 62.100 -0.077 0.000 1.114 94 T CB 0.853 69.617 68.868 -0.173 0.000 0.965 94 T HN 0.392 nan 8.240 nan 0.000 0.540 95 S N 1.581 117.325 115.700 0.072 0.000 2.365 95 S HA -0.208 4.262 4.470 0.001 0.000 0.225 95 S C 1.825 176.465 174.600 0.066 0.000 1.039 95 S CA 1.965 60.240 58.200 0.125 0.000 1.033 95 S CB -0.798 62.613 63.200 0.352 0.000 0.887 95 S HN 1.068 nan 8.310 nan 0.000 0.447 96 H N 0.798 119.919 119.070 0.085 0.000 2.457 96 H HA 0.083 4.639 4.556 0.001 0.000 0.297 96 H C 1.671 176.994 175.328 -0.009 0.000 1.092 96 H CA 1.175 57.256 56.048 0.055 0.000 1.309 96 H CB -0.532 29.253 29.762 0.038 0.000 1.382 96 H HN 0.303 nan 8.280 nan 0.000 0.535 97 L N -0.279 120.687 121.223 -0.430 0.000 2.395 97 L HA 0.037 4.378 4.340 0.001 0.000 0.218 97 L C 1.844 178.559 176.870 -0.259 0.000 1.130 97 L CA 0.609 55.276 54.840 -0.288 0.000 0.826 97 L CB -0.075 41.777 42.059 -0.345 0.000 0.941 97 L HN 0.370 nan 8.230 nan 0.000 0.451 98 I N -1.790 118.559 120.570 -0.369 0.000 2.729 98 I HA -0.099 4.072 4.170 0.001 0.000 0.256 98 I C 1.470 177.222 176.117 -0.609 0.000 1.115 98 I CA 0.894 61.839 61.300 -0.591 0.000 1.446 98 I CB 0.127 37.518 38.000 -1.015 0.000 1.176 98 I HN 0.018 nan 8.210 nan 0.000 0.446 99 F N 1.037 120.932 119.950 -0.091 0.000 2.727 99 F HA 0.443 4.971 4.527 0.002 0.000 0.302 99 F C 1.121 176.918 175.800 -0.005 0.000 1.097 99 F CA 0.158 58.135 58.000 -0.039 0.000 1.330 99 F CB 0.062 39.050 39.000 -0.020 0.000 1.084 99 F HN 0.072 nan 8.300 nan 0.000 0.578 100 G N 0.237 109.107 108.800 0.118 0.000 2.692 100 G HA2 -0.156 3.805 3.960 0.001 0.000 0.686 100 G HA3 -0.156 3.805 3.960 0.001 0.000 0.686 100 G C 0.339 175.326 174.900 0.146 0.000 1.243 100 G CA -0.622 44.542 45.100 0.107 0.000 0.782 100 G HN -0.106 nan 8.290 nan 0.000 0.625 101 V N 2.646 122.633 119.914 0.122 0.000 2.287 101 V HA -0.136 3.984 4.120 0.001 0.000 0.248 101 V C 0.770 176.907 176.094 0.073 0.000 1.053 101 V CA 3.024 65.380 62.300 0.093 0.000 1.027 101 V CB -1.216 30.628 31.823 0.035 0.000 0.646 101 V HN 0.678 nan 8.190 nan 0.000 0.447 102 P HA -0.170 nan 4.420 nan 0.000 0.211 102 P C 2.090 179.425 177.300 0.058 0.000 1.181 102 P CA 2.245 65.376 63.100 0.051 0.000 0.929 102 P CB -0.183 31.545 31.700 0.047 0.000 0.789 103 S N -1.182 114.562 115.700 0.074 0.000 2.370 103 S HA -0.167 4.304 4.470 0.001 0.000 0.226 103 S C 1.965 176.606 174.600 0.068 0.000 1.033 103 S CA 2.036 60.277 58.200 0.068 0.000 1.011 103 S CB -1.506 61.749 63.200 0.090 0.000 0.852 103 S HN 0.308 nan 8.310 nan 0.000 0.457 104 T N 2.404 117.023 114.554 0.108 0.000 2.746 104 T HA 0.008 4.358 4.350 0.001 0.000 0.267 104 T C 1.738 176.477 174.700 0.066 0.000 1.039 104 T CA 1.108 63.275 62.100 0.112 0.000 1.142 104 T CB -0.397 68.581 68.868 0.183 0.000 0.866 104 T HN 0.305 nan 8.240 nan 0.000 0.444 105 I N 1.523 122.123 120.570 0.049 0.000 2.142 105 I HA -0.208 3.962 4.170 0.001 0.000 0.240 105 I C 2.744 178.872 176.117 0.018 0.000 1.078 105 I CA 1.159 62.473 61.300 0.022 0.000 1.343 105 I CB -0.406 37.609 38.000 0.026 0.000 1.046 105 I HN 0.326 nan 8.210 nan 0.000 0.405 106 N N 0.347 119.068 118.700 0.034 0.000 2.084 106 N HA -0.181 4.559 4.740 0.001 0.000 0.190 106 N C 1.767 177.314 175.510 0.061 0.000 1.030 106 N CA 2.160 55.234 53.050 0.041 0.000 0.849 106 N CB 0.027 38.529 38.487 0.026 0.000 1.012 106 N HN 0.275 nan 8.380 nan 0.000 0.423 107 T N 0.965 115.553 114.554 0.056 0.000 2.708 107 T HA -0.060 4.290 4.350 0.001 0.000 0.266 107 T C 1.981 176.733 174.700 0.085 0.000 1.037 107 T CA 1.395 63.556 62.100 0.101 0.000 1.146 107 T CB -0.463 68.450 68.868 0.075 0.000 0.865 107 T HN 0.440 nan 8.240 nan 0.000 0.435 108 A N 2.006 124.828 122.820 0.003 0.000 1.883 108 A HA -0.203 4.117 4.320 0.001 0.000 0.217 108 A C 2.162 179.500 177.584 -0.410 0.000 1.186 108 A CA 2.040 53.987 52.037 -0.151 0.000 0.624 108 A CB -0.952 17.944 19.000 -0.173 0.000 0.822 108 A HN 0.634 nan 8.150 nan 0.000 0.444 109 N N -2.045 116.495 118.700 -0.267 0.000 2.120 109 N HA -0.197 4.544 4.740 0.001 0.000 0.188 109 N C 1.789 177.356 175.510 0.095 0.000 1.024 109 N CA 1.453 54.390 53.050 -0.188 0.000 0.852 109 N CB -0.305 38.222 38.487 0.067 0.000 1.003 109 N HN 0.611 nan 8.380 nan 0.000 0.424 110 Y N 1.914 122.228 120.300 0.025 0.000 2.128 110 Y HA -0.175 4.375 4.550 0.001 0.000 0.284 110 Y C 2.181 178.111 175.900 0.049 0.000 1.154 110 Y CA 1.492 59.637 58.100 0.074 0.000 1.149 110 Y CB -0.244 38.207 38.460 -0.015 0.000 0.976 110 Y HN 0.030 nan 8.280 nan 0.000 0.505 111 M N -1.081 118.420 119.600 -0.166 0.000 2.374 111 M HA -0.236 4.245 4.480 0.001 0.000 0.264 111 M C 1.999 178.254 176.300 -0.075 0.000 1.067 111 M CA 1.267 56.405 55.300 -0.270 0.000 1.103 111 M CB -1.544 30.893 32.600 -0.271 0.000 1.402 111 M HN 0.477 nan 8.290 nan 0.000 0.444 112 Y N -0.858 119.358 120.300 -0.140 0.000 2.200 112 Y HA -0.221 4.329 4.550 0.001 0.000 0.290 112 Y C 2.185 177.933 175.900 -0.255 0.000 1.137 112 Y CA 0.772 58.746 58.100 -0.211 0.000 1.163 112 Y CB -0.352 37.859 38.460 -0.415 0.000 0.988 112 Y HN 0.052 nan 8.280 nan 0.000 0.518 113 F N -0.556 119.471 119.950 0.127 0.000 2.407 113 F HA -0.114 4.414 4.527 0.001 0.000 0.299 113 F C 2.182 177.898 175.800 -0.140 0.000 1.097 113 F CA 0.476 58.479 58.000 0.004 0.000 1.422 113 F CB -0.119 38.874 39.000 -0.013 0.000 1.067 113 F HN -0.109 nan 8.300 nan 0.000 0.539 114 R N 0.352 120.769 120.500 -0.140 0.000 2.090 114 R HA 0.019 4.359 4.340 0.001 0.000 0.228 114 R C 2.357 178.578 176.300 -0.131 0.000 1.110 114 R CA 1.098 57.054 56.100 -0.240 0.000 0.973 114 R CB -1.125 28.919 30.300 -0.427 0.000 0.869 114 R HN 0.292 nan 8.270 nan 0.000 0.440 115 A N 1.221 124.001 122.820 -0.066 0.000 1.898 115 A HA -0.132 4.189 4.320 0.001 0.000 0.216 115 A C 2.242 179.744 177.584 -0.137 0.000 1.181 115 A CA 1.370 53.404 52.037 -0.006 0.000 0.620 115 A CB -0.439 18.652 19.000 0.152 0.000 0.819 115 A HN 0.282 nan 8.150 nan 0.000 0.442 116 M N -0.876 118.587 119.600 -0.228 0.000 2.080 116 M HA -0.266 4.214 4.480 0.001 0.000 0.260 116 M C 2.351 178.447 176.300 -0.340 0.000 1.068 116 M CA 2.312 57.232 55.300 -0.633 0.000 1.109 116 M CB -0.253 32.152 32.600 -0.326 0.000 1.342 116 M HN 0.576 nan 8.290 nan 0.000 0.405 117 Q N 0.254 119.960 119.800 -0.156 0.000 2.135 117 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 117 Q C 1.974 177.923 176.000 -0.085 0.000 0.981 117 Q CA 1.570 57.316 55.803 -0.094 0.000 0.856 117 Q CB -0.218 28.477 28.738 -0.072 0.000 0.902 117 Q HN 0.617 nan 8.270 nan 0.000 0.425 118 L N -0.239 120.927 121.223 -0.094 0.000 2.265 118 L HA -0.178 4.162 4.340 0.001 0.000 0.215 118 L C 2.176 179.015 176.870 -0.052 0.000 1.117 118 L CA 0.373 55.176 54.840 -0.061 0.000 0.782 118 L CB -0.239 41.792 42.059 -0.046 0.000 0.914 118 L HN 0.163 nan 8.230 nan 0.000 0.441 119 V N -0.352 119.501 119.914 -0.103 0.000 2.343 119 V HA -0.255 3.866 4.120 0.001 0.000 0.247 119 V C 2.325 178.475 176.094 0.094 0.000 1.051 119 V CA 2.080 64.336 62.300 -0.074 0.000 1.036 119 V CB -0.377 31.289 31.823 -0.262 0.000 0.654 119 V HN 0.573 nan 8.190 nan 0.000 0.451 120 S N -0.494 115.302 115.700 0.160 0.000 2.595 120 S HA -0.131 4.340 4.470 0.001 0.000 0.235 120 S C 1.385 175.991 174.600 0.010 0.000 0.974 120 S CA 0.604 58.902 58.200 0.162 0.000 0.942 120 S CB -0.297 62.861 63.200 -0.069 0.000 0.766 120 S HN 0.730 nan 8.310 nan 0.000 0.536 121 Q N -0.051 119.759 119.800 0.016 0.000 2.198 121 Q HA 0.397 4.738 4.340 0.001 0.000 0.209 121 Q C 1.237 177.244 176.000 0.012 0.000 0.848 121 Q CA -0.101 55.699 55.803 -0.005 0.000 0.974 121 Q CB 0.065 28.795 28.738 -0.014 0.000 1.115 121 Q HN 0.492 nan 8.270 nan 0.000 0.494 122 L N -0.793 120.452 121.223 0.037 0.000 2.307 122 L HA 0.147 4.487 4.340 0.001 0.000 0.211 122 L C 0.926 177.821 176.870 0.041 0.000 1.099 122 L CA 0.698 55.560 54.840 0.037 0.000 0.816 122 L CB 0.698 42.783 42.059 0.043 0.000 0.952 122 L HN 0.032 nan 8.230 nan 0.000 0.455 123 T N -2.228 112.361 114.554 0.058 0.000 2.840 123 T HA 0.225 4.575 4.350 0.001 0.000 0.317 123 T C 0.343 175.058 174.700 0.026 0.000 1.401 123 T CA -0.000 62.130 62.100 0.050 0.000 1.028 123 T CB 1.577 70.492 68.868 0.078 0.000 1.317 123 T HN 0.087 nan 8.240 nan 0.000 0.495 124 T N -0.251 114.304 114.554 0.002 0.000 3.044 124 T HA 0.359 4.710 4.350 0.001 0.000 0.260 124 T C 0.331 175.023 174.700 -0.014 0.000 1.019 124 T CA -0.272 61.804 62.100 -0.039 0.000 0.921 124 T CB -0.049 68.794 68.868 -0.042 0.000 1.053 124 T HN 0.476 nan 8.240 nan 0.000 0.533 125 K N 2.691 123.109 120.400 0.030 0.000 2.336 125 K HA 0.134 4.454 4.320 0.001 0.000 0.290 125 K C 0.770 177.423 176.600 0.089 0.000 1.067 125 K CA -0.222 56.093 56.287 0.048 0.000 0.962 125 K CB 0.798 33.330 32.500 0.053 0.000 1.008 125 K HN 0.248 nan 8.250 nan 0.000 0.467 126 E N 2.484 122.727 120.200 0.071 0.000 2.147 126 E HA -0.197 4.154 4.350 0.001 0.000 0.199 126 E C -0.939 175.772 176.600 0.186 0.000 1.005 126 E CA 1.706 58.176 56.400 0.116 0.000 0.810 126 E CB -0.848 28.895 29.700 0.073 0.000 0.736 126 E HN 0.535 nan 8.360 nan 0.000 0.460 127 P HA -0.080 nan 4.420 nan 0.000 0.215 127 P C 1.731 179.113 177.300 0.136 0.000 1.157 127 P CA 0.511 63.687 63.100 0.126 0.000 0.856 127 P CB -0.084 31.660 31.700 0.073 0.000 0.786 128 L N -1.611 119.682 121.223 0.117 0.000 2.265 128 L HA -0.137 4.203 4.340 0.001 0.000 0.215 128 L C 2.275 179.219 176.870 0.123 0.000 1.117 128 L CA 1.592 56.492 54.840 0.100 0.000 0.782 128 L CB -1.261 40.848 42.059 0.084 0.000 0.914 128 L HN -0.092 nan 8.230 nan 0.000 0.441 129 Y N -0.591 119.738 120.300 0.048 0.000 2.163 129 Y HA -0.257 4.294 4.550 0.001 0.000 0.288 129 Y C 2.692 178.617 175.900 0.043 0.000 1.136 129 Y CA 2.130 60.243 58.100 0.022 0.000 1.147 129 Y CB -0.603 37.854 38.460 -0.004 0.000 0.987 129 Y HN 0.454 nan 8.280 nan 0.000 0.509 130 H N -0.249 118.778 119.070 -0.072 0.000 2.319 130 H HA -0.173 4.384 4.556 0.001 0.000 0.299 130 H C 1.939 177.179 175.328 -0.148 0.000 1.092 130 H CA 1.765 57.730 56.048 -0.139 0.000 1.302 130 H CB 0.008 29.767 29.762 -0.004 0.000 1.373 130 H HN 0.306 nan 8.280 nan 0.000 0.497 131 N N 0.370 119.132 118.700 0.103 0.000 2.104 131 N HA -0.151 4.589 4.740 0.001 0.000 0.190 131 N C 2.023 177.534 175.510 0.002 0.000 1.024 131 N CA 1.122 54.203 53.050 0.051 0.000 0.853 131 N CB -0.311 38.200 38.487 0.041 0.000 1.008 131 N HN 0.403 nan 8.380 nan 0.000 0.424 132 L N 0.317 121.504 121.223 -0.060 0.000 2.056 132 L HA -0.088 4.252 4.340 0.001 0.000 0.207 132 L C 2.022 178.826 176.870 -0.111 0.000 1.078 132 L CA 0.726 55.519 54.840 -0.079 0.000 0.749 132 L CB -0.346 41.655 42.059 -0.097 0.000 0.901 132 L HN 0.112 nan 8.230 nan 0.000 0.433 133 I N -0.124 120.275 120.570 -0.283 0.000 2.252 133 I HA -0.215 3.956 4.170 0.001 0.000 0.245 133 I C 2.569 178.679 176.117 -0.011 0.000 1.102 133 I CA 1.550 62.707 61.300 -0.237 0.000 1.385 133 I CB -1.303 36.413 38.000 -0.474 0.000 1.064 133 I HN 0.267 nan 8.210 nan 0.000 0.414 134 T N 1.605 116.167 114.554 0.012 0.000 2.684 134 T HA -0.138 4.213 4.350 0.001 0.000 0.267 134 T C 2.095 176.828 174.700 0.055 0.000 1.036 134 T CA 1.329 63.468 62.100 0.066 0.000 1.148 134 T CB -0.263 68.663 68.868 0.096 0.000 0.863 134 T HN 0.211 nan 8.240 nan 0.000 0.436 135 I N 0.213 120.813 120.570 0.050 0.000 2.163 135 I HA -0.176 3.995 4.170 0.001 0.000 0.243 135 I C 2.135 178.283 176.117 0.052 0.000 1.085 135 I CA 1.477 62.803 61.300 0.042 0.000 1.347 135 I CB -0.407 37.619 38.000 0.043 0.000 1.044 135 I HN 0.164 nan 8.210 nan 0.000 0.408 136 F N 2.065 121.974 119.950 -0.069 0.000 2.046 136 F HA -0.324 4.203 4.527 0.001 0.000 0.297 136 F C 2.463 178.212 175.800 -0.085 0.000 1.123 136 F CA 2.112 60.062 58.000 -0.082 0.000 1.199 136 F CB -0.517 38.423 39.000 -0.099 0.000 0.972 136 F HN 0.067 nan 8.300 nan 0.000 0.474 137 N N 0.772 119.549 118.700 0.129 0.000 2.036 137 N HA -0.232 4.509 4.740 0.001 0.000 0.195 137 N C 1.811 177.268 175.510 -0.089 0.000 1.037 137 N CA 2.190 55.250 53.050 0.017 0.000 0.855 137 N CB -0.434 38.097 38.487 0.073 0.000 1.033 137 N HN 0.534 nan 8.380 nan 0.000 0.423 138 E N -0.039 120.131 120.200 -0.050 0.000 2.058 138 E HA -0.161 4.189 4.350 0.001 0.000 0.194 138 E C 1.704 178.252 176.600 -0.087 0.000 0.997 138 E CA 0.953 57.322 56.400 -0.053 0.000 0.801 138 E CB -0.043 29.644 29.700 -0.022 0.000 0.746 138 E HN 0.386 nan 8.360 nan 0.000 0.450 139 E N 0.567 120.695 120.200 -0.119 0.000 2.152 139 E HA -0.103 4.248 4.350 0.001 0.000 0.192 139 E C 2.225 178.710 176.600 -0.191 0.000 0.983 139 E CA 0.528 56.848 56.400 -0.135 0.000 0.818 139 E CB -0.098 29.527 29.700 -0.126 0.000 0.758 139 E HN 0.302 nan 8.360 nan 0.000 0.467 140 L N 0.336 121.378 121.223 -0.302 0.000 2.141 140 L HA -0.088 4.253 4.340 0.001 0.000 0.209 140 L C 2.445 179.262 176.870 -0.088 0.000 1.094 140 L CA 0.614 55.275 54.840 -0.298 0.000 0.763 140 L CB -0.228 41.500 42.059 -0.552 0.000 0.908 140 L HN 0.079 nan 8.230 nan 0.000 0.437 141 I N -0.064 120.439 120.570 -0.112 0.000 2.226 141 I HA -0.290 3.880 4.170 0.001 0.000 0.245 141 I C 2.113 178.216 176.117 -0.022 0.000 1.100 141 I CA 1.032 62.297 61.300 -0.060 0.000 1.374 141 I CB -0.253 37.709 38.000 -0.065 0.000 1.057 141 I HN 0.365 nan 8.210 nan 0.000 0.413 142 N N 0.656 119.327 118.700 -0.048 0.000 2.142 142 N HA -0.172 4.569 4.740 0.001 0.000 0.186 142 N C 1.769 177.244 175.510 -0.059 0.000 1.023 142 N CA 1.059 54.081 53.050 -0.048 0.000 0.852 142 N CB -0.513 37.944 38.487 -0.049 0.000 0.998 142 N HN 0.207 nan 8.380 nan 0.000 0.424 143 L N 1.288 122.461 121.223 -0.083 0.000 2.012 143 L HA -0.154 4.187 4.340 0.001 0.000 0.210 143 L C 2.077 178.833 176.870 -0.190 0.000 1.073 143 L CA 1.838 56.590 54.840 -0.147 0.000 0.748 143 L CB -0.759 41.171 42.059 -0.216 0.000 0.891 143 L HN 0.295 nan 8.230 nan 0.000 0.431 144 H N -0.456 118.540 119.070 -0.123 0.000 2.389 144 H HA -0.067 4.490 4.556 0.001 0.000 0.299 144 H C 2.371 177.645 175.328 -0.091 0.000 1.081 144 H CA 1.569 57.559 56.048 -0.096 0.000 1.345 144 H CB 0.116 29.821 29.762 -0.095 0.000 1.393 144 H HN 0.410 nan 8.280 nan 0.000 0.520 145 R N -0.017 120.485 120.500 0.004 0.000 2.073 145 R HA -0.081 4.260 4.340 0.001 0.000 0.234 145 R C 2.727 178.958 176.300 -0.116 0.000 1.134 145 R CA 1.001 57.067 56.100 -0.056 0.000 0.952 145 R CB -0.460 29.805 30.300 -0.059 0.000 0.850 145 R HN 0.257 nan 8.270 nan 0.000 0.433 146 G N 0.667 109.397 108.800 -0.117 0.000 2.421 146 G HA2 -0.349 3.611 3.960 0.001 0.000 0.216 146 G HA3 -0.349 3.611 3.960 0.001 0.000 0.216 146 G C 1.394 176.187 174.900 -0.178 0.000 1.171 146 G CA 0.805 45.813 45.100 -0.153 0.000 0.775 146 G HN 0.263 nan 8.290 nan 0.000 0.543 147 Q N 0.599 120.311 119.800 -0.146 0.000 2.124 147 Q HA 0.071 4.411 4.340 0.001 0.000 0.202 147 Q C 2.534 178.465 176.000 -0.115 0.000 0.977 147 Q CA 1.986 57.712 55.803 -0.129 0.000 0.850 147 Q CB -0.885 27.761 28.738 -0.154 0.000 0.901 147 Q HN 0.316 nan 8.270 nan 0.000 0.429 148 G N 0.306 109.044 108.800 -0.104 0.000 2.422 148 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 148 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 148 G C 1.256 176.067 174.900 -0.149 0.000 1.146 148 G CA 0.932 45.986 45.100 -0.076 0.000 0.769 148 G HN 0.391 nan 8.290 nan 0.000 0.547 149 L N 0.515 121.546 121.223 -0.320 0.000 2.162 149 L HA 0.157 4.498 4.340 0.001 0.000 0.205 149 L C 2.204 178.601 176.870 -0.789 0.000 1.086 149 L CA 1.666 56.106 54.840 -0.667 0.000 0.778 149 L CB -0.390 41.153 42.059 -0.860 0.000 0.928 149 L HN 0.163 nan 8.230 nan 0.000 0.446 150 D N -0.381 119.744 120.400 -0.458 0.000 2.092 150 D HA -0.223 4.417 4.640 0.001 0.000 0.193 150 D C 2.241 178.523 176.300 -0.030 0.000 0.994 150 D CA 1.703 55.590 54.000 -0.188 0.000 0.828 150 D CB -0.061 40.690 40.800 -0.083 0.000 0.963 150 D HN 0.387 nan 8.370 nan 0.000 0.450 151 I N -0.550 119.999 120.570 -0.036 0.000 2.179 151 I HA -0.276 3.894 4.170 0.001 0.000 0.242 151 I C 2.158 178.328 176.117 0.088 0.000 1.088 151 I CA 1.011 62.330 61.300 0.031 0.000 1.357 151 I CB -0.397 37.617 38.000 0.022 0.000 1.051 151 I HN 0.119 nan 8.210 nan 0.000 0.409 152 Y N 1.044 121.326 120.300 -0.029 0.000 2.081 152 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 152 Y C 2.341 178.396 175.900 0.258 0.000 1.163 152 Y CA 1.920 60.071 58.100 0.084 0.000 1.135 152 Y CB -0.273 38.099 38.460 -0.146 0.000 0.970 152 Y HN 0.136 nan 8.280 nan 0.000 0.498 153 W N 0.573 122.068 121.300 0.324 0.000 2.374 153 W HA -0.139 4.521 4.660 0.000 0.000 0.288 153 W C 2.675 179.266 176.519 0.120 0.000 1.218 153 W CA 1.497 58.982 57.345 0.233 0.000 1.245 153 W CB -1.116 28.455 29.460 0.184 0.000 1.126 153 W HN 0.179 nan 8.180 nan 0.000 0.545 154 R N 0.638 121.324 120.500 0.309 0.000 2.066 154 R HA -0.132 4.208 4.340 0.001 0.000 0.232 154 R C 1.465 177.809 176.300 0.075 0.000 1.131 154 R CA 1.962 58.161 56.100 0.165 0.000 0.955 154 R CB -0.393 29.977 30.300 0.116 0.000 0.851 154 R HN -0.103 nan 8.270 nan 0.000 0.432 155 D N -0.730 119.692 120.400 0.036 0.000 2.317 155 D HA -0.070 4.570 4.640 0.001 0.000 0.211 155 D C 0.877 177.011 176.300 -0.276 0.000 0.966 155 D CA 0.888 54.825 54.000 -0.106 0.000 0.876 155 D CB 0.112 40.842 40.800 -0.117 0.000 0.927 155 D HN 0.233 nan 8.370 nan 0.000 0.519 156 F N -0.133 119.696 119.950 -0.202 0.000 2.695 156 F HA 0.208 4.736 4.527 0.001 0.000 0.303 156 F C 0.706 176.477 175.800 -0.048 0.000 1.091 156 F CA -0.657 57.226 58.000 -0.196 0.000 1.300 156 F CB 0.338 39.090 39.000 -0.414 0.000 1.071 156 F HN -0.163 nan 8.300 nan 0.000 0.578 157 L N 3.603 124.897 121.223 0.119 0.000 2.543 157 L HA 0.023 4.364 4.340 0.001 0.000 0.285 157 L C -1.595 175.295 176.870 0.035 0.000 1.236 157 L CA -0.644 54.248 54.840 0.086 0.000 0.871 157 L CB 0.206 42.298 42.059 0.055 0.000 1.121 157 L HN -0.130 nan 8.230 nan 0.000 0.501 158 P HA 0.062 nan 4.420 nan 0.000 0.236 158 P C 0.337 177.690 177.300 0.088 0.000 1.749 158 P CA -0.110 63.022 63.100 0.052 0.000 0.994 158 P CB 0.315 32.031 31.700 0.027 0.000 1.599 159 E N 0.746 121.031 120.200 0.142 0.000 2.031 159 E HA -0.069 4.281 4.350 0.001 0.000 0.193 159 E C 0.136 176.824 176.600 0.147 0.000 0.994 159 E CA 0.913 57.414 56.400 0.169 0.000 0.800 159 E CB 0.054 29.914 29.700 0.268 0.000 0.752 159 E HN 0.298 nan 8.360 nan 0.000 0.447 160 I N 1.193 121.867 120.570 0.173 0.000 2.509 160 I HA 0.326 4.497 4.170 0.001 0.000 0.293 160 I C -0.629 175.468 176.117 -0.033 0.000 1.020 160 I CA -0.725 60.631 61.300 0.094 0.000 1.088 160 I CB 2.151 40.265 38.000 0.190 0.000 1.267 160 I HN 0.010 nan 8.210 nan 0.000 0.430 161 I N 7.385 127.887 120.570 -0.113 0.000 2.382 161 I HA 0.312 4.483 4.170 0.001 0.000 0.285 161 I C -2.118 173.797 176.117 -0.338 0.000 1.007 161 I CA -1.855 59.329 61.300 -0.194 0.000 1.142 161 I CB 1.624 39.572 38.000 -0.086 0.000 1.289 161 I HN 0.297 nan 8.210 nan 0.000 0.453 162 P HA 0.081 nan 4.420 nan 0.000 0.269 162 P C -0.110 176.963 177.300 -0.378 0.000 1.209 162 P CA -0.063 62.606 63.100 -0.718 0.000 0.776 162 P CB 0.580 31.421 31.700 -1.432 0.000 0.876 163 T N -1.637 112.763 114.554 -0.257 0.000 2.847 163 T HA 0.096 4.447 4.350 0.001 0.000 0.279 163 T C 1.319 175.941 174.700 -0.130 0.000 0.984 163 T CA -0.495 61.508 62.100 -0.163 0.000 0.988 163 T CB 0.903 69.718 68.868 -0.088 0.000 1.040 163 T HN 0.524 nan 8.240 nan 0.000 0.528 164 Q N 0.058 119.782 119.800 -0.127 0.000 2.135 164 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 164 Q C 2.131 178.183 176.000 0.087 0.000 0.981 164 Q CA 2.140 57.878 55.803 -0.109 0.000 0.856 164 Q CB -0.180 28.486 28.738 -0.119 0.000 0.902 164 Q HN 0.939 nan 8.270 nan 0.000 0.425 165 E N -0.069 120.181 120.200 0.085 0.000 2.072 165 E HA -0.212 4.138 4.350 0.001 0.000 0.191 165 E C 1.999 178.695 176.600 0.160 0.000 0.985 165 E CA 1.284 57.766 56.400 0.136 0.000 0.801 165 E CB -0.171 29.587 29.700 0.096 0.000 0.750 165 E HN 0.432 nan 8.360 nan 0.000 0.452 166 M N -0.174 119.496 119.600 0.117 0.000 2.117 166 M HA -0.151 4.330 4.480 0.001 0.000 0.262 166 M C 2.197 178.701 176.300 0.340 0.000 1.065 166 M CA 1.728 57.137 55.300 0.182 0.000 1.114 166 M CB -0.402 32.230 32.600 0.053 0.000 1.361 166 M HN 0.271 nan 8.290 nan 0.000 0.408 167 Y N 1.056 121.437 120.300 0.136 0.000 2.165 167 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 167 Y C 1.878 177.934 175.900 0.260 0.000 1.155 167 Y CA 1.639 59.892 58.100 0.256 0.000 1.164 167 Y CB -0.145 38.379 38.460 0.107 0.000 0.978 167 Y HN 0.084 nan 8.280 nan 0.000 0.513 168 L N 0.223 121.681 121.223 0.393 0.000 2.046 168 L HA -0.264 4.077 4.340 0.001 0.000 0.208 168 L C 2.118 179.060 176.870 0.120 0.000 1.077 168 L CA 1.342 56.349 54.840 0.278 0.000 0.747 168 L CB -0.664 41.580 42.059 0.308 0.000 0.896 168 L HN 0.306 nan 8.230 nan 0.000 0.432 169 N N -0.309 118.472 118.700 0.134 0.000 2.166 169 N HA -0.203 4.537 4.740 0.001 0.000 0.186 169 N C 1.814 177.346 175.510 0.037 0.000 1.019 169 N CA 1.174 54.275 53.050 0.086 0.000 0.856 169 N CB -0.252 38.298 38.487 0.105 0.000 0.993 169 N HN 0.278 nan 8.380 nan 0.000 0.426 170 M N 0.865 120.493 119.600 0.047 0.000 2.067 170 M HA -0.087 4.394 4.480 0.001 0.000 0.260 170 M C 1.667 177.891 176.300 -0.126 0.000 1.069 170 M CA 1.291 56.549 55.300 -0.071 0.000 1.117 170 M CB -0.459 32.098 32.600 -0.071 0.000 1.334 170 M HN -0.121 nan 8.290 nan 0.000 0.407 171 V N 0.908 120.711 119.914 -0.184 0.000 2.490 171 V HA -0.303 3.818 4.120 0.001 0.000 0.250 171 V C 2.718 178.786 176.094 -0.043 0.000 1.061 171 V CA 1.324 63.542 62.300 -0.136 0.000 1.064 171 V CB -0.718 31.007 31.823 -0.164 0.000 0.670 171 V HN 0.483 nan 8.190 nan 0.000 0.461 172 M N -0.329 119.255 119.600 -0.026 0.000 2.117 172 M HA -0.150 4.331 4.480 0.001 0.000 0.262 172 M C 2.107 178.398 176.300 -0.016 0.000 1.065 172 M CA 1.667 56.959 55.300 -0.012 0.000 1.114 172 M CB -1.246 31.354 32.600 0.000 0.000 1.361 172 M HN 0.456 nan 8.290 nan 0.000 0.408 173 N N 0.050 118.731 118.700 -0.032 0.000 2.092 173 N HA -0.137 4.604 4.740 0.001 0.000 0.189 173 N C 1.751 177.232 175.510 -0.048 0.000 1.040 173 N CA 1.099 54.123 53.050 -0.043 0.000 0.845 173 N CB -0.218 38.231 38.487 -0.062 0.000 1.017 173 N HN 0.370 nan 8.380 nan 0.000 0.426 174 K N 0.587 120.951 120.400 -0.061 0.000 1.973 174 K HA -0.062 4.259 4.320 0.001 0.000 0.212 174 K C 1.673 178.275 176.600 0.003 0.000 1.047 174 K CA 1.743 57.995 56.287 -0.057 0.000 0.937 174 K CB -0.106 32.350 32.500 -0.074 0.000 0.721 174 K HN 0.077 nan 8.250 nan 0.000 0.440 175 T N -0.517 114.070 114.554 0.055 0.000 3.043 175 T HA 0.026 4.376 4.350 0.001 0.000 0.263 175 T C 1.678 176.515 174.700 0.230 0.000 1.094 175 T CA 0.789 62.992 62.100 0.173 0.000 1.127 175 T CB 0.089 69.097 68.868 0.235 0.000 0.905 175 T HN 0.486 nan 8.240 nan 0.000 0.490 176 G N 1.170 110.036 108.800 0.111 0.000 2.448 176 G HA2 0.088 4.048 3.960 0.001 0.000 0.218 176 G HA3 0.088 4.048 3.960 0.001 0.000 0.218 176 G C 1.660 176.619 174.900 0.097 0.000 1.135 176 G CA 0.657 45.820 45.100 0.104 0.000 0.784 176 G HN 0.522 nan 8.290 nan 0.000 0.543 177 G N 1.383 110.203 108.800 0.033 0.000 2.553 177 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 177 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 177 G C 1.724 176.603 174.900 -0.035 0.000 1.195 177 G CA 0.914 46.000 45.100 -0.023 0.000 0.779 177 G HN 0.403 nan 8.290 nan 0.000 0.577 178 L N -1.057 120.136 121.223 -0.050 0.000 2.156 178 L HA 0.093 4.434 4.340 0.001 0.000 0.208 178 L C 2.739 179.530 176.870 -0.132 0.000 1.095 178 L CA 0.397 55.166 54.840 -0.119 0.000 0.770 178 L CB -0.402 41.558 42.059 -0.164 0.000 0.914 178 L HN 0.116 nan 8.230 nan 0.000 0.439 179 F N 0.545 120.451 119.950 -0.072 0.000 2.075 179 F HA -0.160 4.367 4.527 0.001 0.000 0.297 179 F C 2.835 178.606 175.800 -0.048 0.000 1.113 179 F CA 1.444 59.400 58.000 -0.075 0.000 1.218 179 F CB -0.375 38.569 39.000 -0.093 0.000 0.984 179 F HN -0.117 nan 8.300 nan 0.000 0.472 180 R N -0.312 120.285 120.500 0.162 0.000 2.091 180 R HA -0.185 4.156 4.340 0.001 0.000 0.238 180 R C 2.107 178.432 176.300 0.042 0.000 1.136 180 R CA 1.328 57.478 56.100 0.083 0.000 0.959 180 R CB -0.887 29.442 30.300 0.048 0.000 0.856 180 R HN 0.221 nan 8.270 nan 0.000 0.437 181 L N 0.930 122.156 121.223 0.005 0.000 2.012 181 L HA -0.167 4.173 4.340 0.001 0.000 0.210 181 L C 1.842 178.715 176.870 0.004 0.000 1.073 181 L CA 2.042 56.872 54.840 -0.017 0.000 0.748 181 L CB -1.093 40.922 42.059 -0.073 0.000 0.891 181 L HN 0.086 nan 8.230 nan 0.000 0.431 182 T N 0.112 114.661 114.554 -0.009 0.000 2.652 182 T HA -0.207 4.144 4.350 0.001 0.000 0.267 182 T C 1.860 176.574 174.700 0.022 0.000 1.039 182 T CA 1.801 63.898 62.100 -0.004 0.000 1.153 182 T CB -0.522 68.321 68.868 -0.042 0.000 0.863 182 T HN 0.317 nan 8.240 nan 0.000 0.428 183 L N 1.148 122.400 121.223 0.049 0.000 2.012 183 L HA -0.033 4.307 4.340 0.001 0.000 0.210 183 L C 2.519 179.414 176.870 0.041 0.000 1.073 183 L CA 1.738 56.615 54.840 0.062 0.000 0.748 183 L CB -0.458 41.664 42.059 0.105 0.000 0.891 183 L HN 0.083 nan 8.230 nan 0.000 0.431 184 R N -0.985 119.540 120.500 0.041 0.000 2.096 184 R HA -0.125 4.215 4.340 0.001 0.000 0.235 184 R C 2.285 178.599 176.300 0.024 0.000 1.127 184 R CA 1.576 57.697 56.100 0.035 0.000 0.968 184 R CB -0.462 29.858 30.300 0.034 0.000 0.861 184 R HN 0.392 nan 8.270 nan 0.000 0.440 185 L N 0.084 121.322 121.223 0.025 0.000 2.017 185 L HA -0.202 4.138 4.340 0.001 0.000 0.208 185 L C 2.530 179.404 176.870 0.007 0.000 1.073 185 L CA 1.445 56.299 54.840 0.023 0.000 0.745 185 L CB -0.307 41.772 42.059 0.033 0.000 0.894 185 L HN 0.250 nan 8.230 nan 0.000 0.432 186 M N -0.730 118.868 119.600 -0.003 0.000 2.086 186 M HA -0.229 4.251 4.480 0.001 0.000 0.261 186 M C 2.107 178.364 176.300 -0.071 0.000 1.067 186 M CA 1.774 57.057 55.300 -0.028 0.000 1.116 186 M CB -0.421 32.164 32.600 -0.024 0.000 1.348 186 M HN 0.193 nan 8.290 nan 0.000 0.407 187 E N 0.184 120.341 120.200 -0.073 0.000 2.204 187 E HA -0.141 4.209 4.350 0.001 0.000 0.195 187 E C 1.965 178.529 176.600 -0.060 0.000 0.990 187 E CA 1.137 57.458 56.400 -0.132 0.000 0.821 187 E CB -0.119 29.552 29.700 -0.049 0.000 0.750 187 E HN 0.520 nan 8.360 nan 0.000 0.477 188 A N 0.585 123.399 122.820 -0.011 0.000 2.021 188 A HA 0.017 4.337 4.320 0.001 0.000 0.216 188 A C 1.954 179.547 177.584 0.015 0.000 1.163 188 A CA 0.471 52.518 52.037 0.018 0.000 0.676 188 A CB -0.042 18.973 19.000 0.026 0.000 0.818 188 A HN 0.119 nan 8.150 nan 0.000 0.453 189 L N -0.390 120.832 121.223 -0.002 0.000 2.567 189 L HA 0.117 4.458 4.340 0.001 0.000 0.225 189 L C 1.045 177.910 176.870 -0.008 0.000 1.119 189 L CA -0.133 54.710 54.840 0.004 0.000 0.871 189 L CB 0.117 42.179 42.059 0.004 0.000 1.036 189 L HN 0.261 nan 8.230 nan 0.000 0.459 190 S N 1.589 117.263 115.700 -0.042 0.000 2.515 190 S HA 0.078 4.548 4.470 0.001 0.000 0.285 190 S C -1.109 173.505 174.600 0.023 0.000 1.265 190 S CA -1.066 57.100 58.200 -0.057 0.000 1.079 190 S CB 0.631 63.692 63.200 -0.232 0.000 0.877 190 S HN 0.104 nan 8.310 nan 0.000 0.493 191 P HA 0.109 nan 4.420 nan 0.000 0.245 191 P C -0.172 177.169 177.300 0.068 0.000 1.212 191 P CA 0.044 63.170 63.100 0.044 0.000 0.774 191 P CB 0.176 31.892 31.700 0.027 0.000 0.999 196 G N 2.429 111.081 108.800 -0.246 0.000 2.582 196 G HA2 -0.206 3.755 3.960 0.001 0.000 0.222 196 G HA3 -0.206 3.755 3.960 0.001 0.000 0.222 196 G C -0.089 174.750 174.900 -0.102 0.000 1.311 196 G CA -0.274 44.704 45.100 -0.204 0.000 0.915 196 G HN 0.951 nan 8.290 nan 0.000 0.528 197 H N -0.697 118.383 119.070 0.016 0.000 2.929 197 H HA 0.450 5.007 4.556 0.001 0.000 0.358 197 H C 0.883 176.272 175.328 0.102 0.000 1.111 197 H CA 0.346 56.421 56.048 0.045 0.000 1.409 197 H CB 0.509 30.294 29.762 0.037 0.000 1.373 197 H HN 0.786 nan 8.280 nan 0.000 0.610 198 S N 1.663 117.546 115.700 0.305 0.000 2.546 198 S HA -0.014 4.456 4.470 0.001 0.000 0.290 198 S C 1.141 175.922 174.600 0.301 0.000 1.290 198 S CA -0.698 57.653 58.200 0.250 0.000 1.069 198 S CB -0.086 63.213 63.200 0.165 0.000 0.846 198 S HN 0.595 nan 8.310 nan 0.000 0.495 199 L N 5.648 127.034 121.223 0.272 0.000 2.629 199 L HA 0.100 4.440 4.340 0.001 0.000 0.230 199 L C 1.690 178.714 176.870 0.257 0.000 1.151 199 L CA -0.143 54.874 54.840 0.295 0.000 0.924 199 L CB -0.094 42.114 42.059 0.248 0.000 1.137 199 L HN 0.580 nan 8.230 nan 0.000 0.457 200 V N 0.858 120.878 119.914 0.177 0.000 2.295 200 V HA -0.166 3.954 4.120 0.001 0.000 0.246 200 V C -0.129 176.010 176.094 0.076 0.000 1.049 200 V CA 1.926 64.296 62.300 0.117 0.000 1.024 200 V CB -1.138 30.735 31.823 0.083 0.000 0.648 200 V HN 0.368 nan 8.190 nan 0.000 0.447 201 P HA -0.211 nan 4.420 nan 0.000 0.216 201 P C 1.697 178.957 177.300 -0.067 0.000 1.150 201 P CA 1.616 64.717 63.100 0.001 0.000 0.843 201 P CB -0.124 31.616 31.700 0.065 0.000 0.787 202 F N -0.663 119.241 119.950 -0.076 0.000 2.259 202 F HA -0.075 4.453 4.527 0.001 0.000 0.298 202 F C 1.849 177.586 175.800 -0.106 0.000 1.088 202 F CA 0.959 58.903 58.000 -0.093 0.000 1.358 202 F CB -0.595 38.428 39.000 0.039 0.000 1.040 202 F HN -0.243 nan 8.300 nan 0.000 0.505 203 I N 0.892 121.357 120.570 -0.175 0.000 2.546 203 I HA -0.190 3.981 4.170 0.001 0.000 0.255 203 I C 1.913 177.801 176.117 -0.381 0.000 1.163 203 I CA 1.208 62.344 61.300 -0.273 0.000 1.457 203 I CB -1.000 37.024 38.000 0.039 0.000 1.092 203 I HN 0.177 nan 8.210 nan 0.000 0.434 204 N N -0.330 118.219 118.700 -0.252 0.000 2.058 204 N HA -0.207 4.534 4.740 0.001 0.000 0.191 204 N C 1.763 177.083 175.510 -0.316 0.000 1.037 204 N CA 1.050 53.964 53.050 -0.226 0.000 0.848 204 N CB -0.171 38.237 38.487 -0.133 0.000 1.021 204 N HN 0.164 nan 8.380 nan 0.000 0.422 205 L N 1.046 122.045 121.223 -0.372 0.000 2.042 205 L HA -0.106 4.234 4.340 0.001 0.000 0.210 205 L C 1.931 178.538 176.870 -0.438 0.000 1.076 205 L CA 1.283 55.896 54.840 -0.380 0.000 0.749 205 L CB -0.728 41.069 42.059 -0.436 0.000 0.893 205 L HN 0.200 nan 8.230 nan 0.000 0.432 206 L N -0.372 120.463 121.223 -0.647 0.000 1.989 206 L HA -0.103 4.237 4.340 0.001 0.000 0.211 206 L C 2.439 178.866 176.870 -0.740 0.000 1.071 206 L CA 2.221 56.630 54.840 -0.718 0.000 0.749 206 L CB -1.516 39.989 42.059 -0.923 0.000 0.890 206 L HN 0.344 nan 8.230 nan 0.000 0.431 207 G N -0.573 107.638 108.800 -0.981 0.000 2.446 207 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 207 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 207 G C 1.665 176.454 174.900 -0.185 0.000 1.168 207 G CA 1.265 45.925 45.100 -0.735 0.000 0.771 207 G HN 0.466 nan 8.290 nan 0.000 0.551 208 I N 0.445 120.910 120.570 -0.174 0.000 2.163 208 I HA -0.183 3.988 4.170 0.001 0.000 0.243 208 I C 2.693 178.786 176.117 -0.040 0.000 1.085 208 I CA 0.930 62.201 61.300 -0.050 0.000 1.347 208 I CB -0.247 37.729 38.000 -0.040 0.000 1.044 208 I HN 0.155 nan 8.210 nan 0.000 0.408 209 I N -0.345 120.158 120.570 -0.111 0.000 2.179 209 I HA -0.351 3.819 4.170 0.001 0.000 0.242 209 I C 2.615 178.708 176.117 -0.040 0.000 1.088 209 I CA 1.617 62.858 61.300 -0.099 0.000 1.357 209 I CB -0.512 37.409 38.000 -0.131 0.000 1.051 209 I HN 0.198 nan 8.210 nan 0.000 0.409 210 Y N 1.500 121.730 120.300 -0.117 0.000 2.128 210 Y HA -0.370 4.181 4.550 0.001 0.000 0.284 210 Y C 2.669 178.592 175.900 0.039 0.000 1.154 210 Y CA 2.203 60.291 58.100 -0.019 0.000 1.149 210 Y CB -0.329 38.154 38.460 0.038 0.000 0.976 210 Y HN 0.148 nan 8.280 nan 0.000 0.505 211 Q N 0.445 120.251 119.800 0.010 0.000 2.079 211 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 211 Q C 2.069 178.076 176.000 0.013 0.000 0.974 211 Q CA 2.228 58.031 55.803 -0.001 0.000 0.840 211 Q CB -0.479 28.343 28.738 0.139 0.000 0.898 211 Q HN 0.676 nan 8.270 nan 0.000 0.430 212 I N -0.313 120.262 120.570 0.008 0.000 2.252 212 I HA -0.240 3.930 4.170 0.001 0.000 0.245 212 I C 2.554 178.644 176.117 -0.046 0.000 1.102 212 I CA 1.224 62.488 61.300 -0.059 0.000 1.385 212 I CB -0.314 37.502 38.000 -0.305 0.000 1.064 212 I HN 0.170 nan 8.210 nan 0.000 0.414 213 R N 0.877 121.323 120.500 -0.090 0.000 2.096 213 R HA -0.247 4.094 4.340 0.001 0.000 0.235 213 R C 1.954 178.238 176.300 -0.027 0.000 1.127 213 R CA 2.180 58.256 56.100 -0.040 0.000 0.968 213 R CB -0.237 30.011 30.300 -0.087 0.000 0.861 213 R HN 0.344 nan 8.270 nan 0.000 0.440 214 D N 0.149 120.453 120.400 -0.160 0.000 2.097 214 D HA -0.168 4.473 4.640 0.001 0.000 0.195 214 D C 1.227 177.519 176.300 -0.014 0.000 0.989 214 D CA 1.678 55.587 54.000 -0.152 0.000 0.827 214 D CB -0.125 40.510 40.800 -0.276 0.000 0.966 214 D HN 0.170 nan 8.370 nan 0.000 0.456 215 D N -1.086 119.342 120.400 0.047 0.000 2.144 215 D HA -0.176 4.464 4.640 0.001 0.000 0.199 215 D C 1.627 177.994 176.300 0.113 0.000 0.984 215 D CA 0.763 54.828 54.000 0.109 0.000 0.834 215 D CB -0.440 40.478 40.800 0.195 0.000 0.955 215 D HN 0.370 nan 8.370 nan 0.000 0.465 216 Y N 1.192 121.488 120.300 -0.007 0.000 2.130 216 Y HA -0.070 4.480 4.550 0.001 0.000 0.287 216 Y C 2.134 178.027 175.900 -0.012 0.000 1.124 216 Y CA 1.273 59.367 58.100 -0.010 0.000 1.118 216 Y CB -0.464 37.971 38.460 -0.041 0.000 0.994 216 Y HN -0.117 nan 8.280 nan 0.000 0.497 217 L N 0.692 121.891 121.223 -0.041 0.000 2.191 217 L HA -0.255 4.085 4.340 0.001 0.000 0.212 217 L C 2.452 179.254 176.870 -0.113 0.000 1.103 217 L CA 1.543 56.304 54.840 -0.131 0.000 0.769 217 L CB -0.774 41.278 42.059 -0.012 0.000 0.908 217 L HN 0.433 nan 8.230 nan 0.000 0.438 218 N N 0.813 119.478 118.700 -0.058 0.000 2.223 218 N HA -0.165 4.575 4.740 0.001 0.000 0.185 218 N C 1.835 177.327 175.510 -0.029 0.000 1.016 218 N CA 1.196 54.235 53.050 -0.020 0.000 0.863 218 N CB 0.156 38.642 38.487 -0.001 0.000 0.983 218 N HN 0.374 nan 8.380 nan 0.000 0.429 219 L N 0.081 121.252 121.223 -0.087 0.000 2.249 219 L HA 0.012 4.352 4.340 0.001 0.000 0.207 219 L C 2.441 179.256 176.870 -0.093 0.000 1.090 219 L CA 0.470 55.268 54.840 -0.069 0.000 0.802 219 L CB -0.181 41.825 42.059 -0.088 0.000 0.947 219 L HN 0.022 nan 8.230 nan 0.000 0.453 220 K N 0.620 120.855 120.400 -0.275 0.000 2.031 220 K HA -0.126 4.194 4.320 0.001 0.000 0.205 220 K C 1.659 178.167 176.600 -0.154 0.000 1.049 220 K CA 1.338 57.441 56.287 -0.306 0.000 0.939 220 K CB -0.075 32.070 32.500 -0.591 0.000 0.717 220 K HN 0.102 nan 8.250 nan 0.000 0.438 221 D N -0.089 120.244 120.400 -0.111 0.000 2.133 221 D HA -0.207 4.434 4.640 0.001 0.000 0.195 221 D C 1.716 177.992 176.300 -0.039 0.000 0.997 221 D CA 1.093 55.056 54.000 -0.060 0.000 0.840 221 D CB -0.319 40.468 40.800 -0.022 0.000 0.947 221 D HN 0.216 nan 8.370 nan 0.000 0.452 222 F N 1.279 121.153 119.950 -0.127 0.000 2.113 222 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 222 F C 2.515 178.245 175.800 -0.117 0.000 1.103 222 F CA 1.390 59.317 58.000 -0.122 0.000 1.248 222 F CB -0.284 38.664 39.000 -0.086 0.000 0.999 222 F HN -0.129 nan 8.300 nan 0.000 0.475 223 Q N 0.139 119.878 119.800 -0.102 0.000 2.061 223 Q HA -0.244 4.096 4.340 0.001 0.000 0.204 223 Q C 1.907 177.767 176.000 -0.232 0.000 0.984 223 Q CA 2.215 57.908 55.803 -0.183 0.000 0.846 223 Q CB -0.243 28.429 28.738 -0.111 0.000 0.902 223 Q HN 0.493 nan 8.270 nan 0.000 0.421 224 M N -0.197 119.292 119.600 -0.184 0.000 2.682 224 M HA 0.090 4.570 4.480 0.001 0.000 0.235 224 M C 0.194 176.377 176.300 -0.196 0.000 1.114 224 M CA 0.017 55.223 55.300 -0.157 0.000 1.053 224 M CB 0.580 33.113 32.600 -0.112 0.000 1.599 224 M HN 0.007 nan 8.290 nan 0.000 0.520 231 A N 0.814 123.610 122.820 -0.041 0.000 2.739 231 A HA -0.257 4.064 4.320 0.001 0.000 0.296 231 A C 1.592 179.076 177.584 -0.167 0.000 1.488 231 A CA 1.057 52.961 52.037 -0.221 0.000 0.746 231 A CB -1.672 16.942 19.000 -0.644 0.000 1.047 231 A HN 0.402 nan 8.150 nan 0.000 0.477 232 E N -0.006 120.165 120.200 -0.049 0.000 2.171 232 E HA -0.221 4.130 4.350 0.001 0.000 0.197 232 E C 1.328 177.898 176.600 -0.050 0.000 0.997 232 E CA 1.638 58.008 56.400 -0.050 0.000 0.810 232 E CB -0.120 29.562 29.700 -0.030 0.000 0.738 232 E HN 0.830 nan 8.360 nan 0.000 0.467 233 D N 0.332 120.710 120.400 -0.036 0.000 2.149 233 D HA -0.180 4.460 4.640 0.001 0.000 0.194 233 D C 2.007 178.288 176.300 -0.031 0.000 1.001 233 D CA 0.869 54.859 54.000 -0.016 0.000 0.849 233 D CB -0.317 40.483 40.800 0.001 0.000 0.939 233 D HN 0.272 nan 8.370 nan 0.000 0.449 234 I N 0.502 121.030 120.570 -0.070 0.000 2.179 234 I HA -0.245 3.925 4.170 0.001 0.000 0.242 234 I C 2.219 178.297 176.117 -0.066 0.000 1.088 234 I CA 1.201 62.454 61.300 -0.077 0.000 1.357 234 I CB -0.436 37.488 38.000 -0.127 0.000 1.051 234 I HN -0.009 nan 8.210 nan 0.000 0.409 235 T N -0.216 114.292 114.554 -0.076 0.000 2.803 235 T HA -0.247 4.103 4.350 0.001 0.000 0.269 235 T C 1.780 176.457 174.700 -0.038 0.000 1.052 235 T CA 1.493 63.558 62.100 -0.058 0.000 1.136 235 T CB -0.262 68.570 68.868 -0.060 0.000 0.864 235 T HN 0.437 nan 8.240 nan 0.000 0.467 236 E N 0.501 120.683 120.200 -0.030 0.000 2.216 236 E HA 0.040 4.390 4.350 0.001 0.000 0.192 236 E C 1.457 178.053 176.600 -0.005 0.000 0.988 236 E CA 0.574 56.965 56.400 -0.014 0.000 0.834 236 E CB -0.172 29.527 29.700 -0.002 0.000 0.772 236 E HN 0.529 nan 8.360 nan 0.000 0.479 237 G N 2.217 111.013 108.800 -0.007 0.000 2.149 237 G HA2 -0.310 3.650 3.960 0.001 0.000 0.235 237 G HA3 -0.310 3.650 3.960 0.001 0.000 0.235 237 G C 0.044 174.963 174.900 0.032 0.000 1.018 237 G CA 0.509 45.609 45.100 0.001 0.000 0.728 237 G HN 0.291 nan 8.290 nan 0.000 0.508 238 K N 0.269 120.695 120.400 0.044 0.000 2.350 238 K HA 0.365 4.686 4.320 0.001 0.000 0.279 238 K C 0.816 177.482 176.600 0.110 0.000 1.027 238 K CA -0.782 55.559 56.287 0.090 0.000 0.969 238 K CB 0.102 32.653 32.500 0.085 0.000 0.954 238 K HN 0.009 nan 8.250 nan 0.000 0.474 239 L N 5.265 126.599 121.223 0.184 0.000 2.391 239 L HA 0.049 4.390 4.340 0.001 0.000 0.249 239 L C 0.540 177.559 176.870 0.248 0.000 1.308 239 L CA 0.431 55.378 54.840 0.178 0.000 1.209 239 L CB -1.342 40.863 42.059 0.244 0.000 1.401 239 L HN 0.696 nan 8.230 nan 0.000 0.416 240 S N -0.471 115.329 115.700 0.166 0.000 2.617 240 S HA 0.135 4.605 4.470 0.001 0.000 0.259 240 S C 1.213 175.824 174.600 0.018 0.000 1.301 240 S CA -0.381 57.942 58.200 0.205 0.000 0.984 240 S CB 0.690 63.972 63.200 0.137 0.000 0.954 240 S HN 0.355 nan 8.310 nan 0.000 0.572 241 F N 2.189 122.007 119.950 -0.219 0.000 2.102 241 F HA 0.122 4.649 4.527 0.001 0.000 0.298 241 F C -1.091 174.559 175.800 -0.250 0.000 1.105 241 F CA 1.184 58.867 58.000 -0.528 0.000 1.239 241 F CB -1.357 37.380 39.000 -0.439 0.000 0.991 241 F HN 0.450 nan 8.300 nan 0.000 0.474 242 P HA -0.175 nan 4.420 nan 0.000 0.218 242 P C 1.892 179.146 177.300 -0.075 0.000 1.149 242 P CA 1.370 64.498 63.100 0.046 0.000 0.817 242 P CB -0.058 31.706 31.700 0.106 0.000 0.785 243 I N -1.310 119.204 120.570 -0.094 0.000 2.353 243 I HA -0.121 4.049 4.170 0.001 0.000 0.248 243 I C 2.226 178.229 176.117 -0.190 0.000 1.119 243 I CA 1.267 62.499 61.300 -0.113 0.000 1.417 243 I CB -1.442 36.517 38.000 -0.067 0.000 1.078 243 I HN -0.133 nan 8.210 nan 0.000 0.421 244 V N 0.793 120.540 119.914 -0.279 0.000 2.343 244 V HA -0.289 3.832 4.120 0.001 0.000 0.247 244 V C 2.609 178.471 176.094 -0.387 0.000 1.051 244 V CA 1.889 63.984 62.300 -0.343 0.000 1.036 244 V CB -1.002 30.549 31.823 -0.454 0.000 0.654 244 V HN 0.489 nan 8.190 nan 0.000 0.451 245 H N 0.871 119.608 119.070 -0.556 0.000 2.267 245 H HA -0.221 4.335 4.556 0.001 0.000 0.297 245 H C 2.293 177.435 175.328 -0.311 0.000 1.080 245 H CA 2.267 57.988 56.048 -0.545 0.000 1.278 245 H CB -0.071 29.293 29.762 -0.664 0.000 1.365 245 H HN 0.375 nan 8.280 nan 0.000 0.489 246 A N 1.408 124.041 122.820 -0.312 0.000 1.892 246 A HA -0.161 4.159 4.320 0.001 0.000 0.218 246 A C 2.943 180.445 177.584 -0.136 0.000 1.188 246 A CA 1.718 53.624 52.037 -0.219 0.000 0.631 246 A CB -1.046 17.882 19.000 -0.120 0.000 0.822 246 A HN 0.465 nan 8.150 nan 0.000 0.447 247 L N -0.327 120.803 121.223 -0.155 0.000 2.083 247 L HA -0.190 4.150 4.340 0.001 0.000 0.209 247 L C 2.261 179.135 176.870 0.006 0.000 1.083 247 L CA 1.255 56.038 54.840 -0.095 0.000 0.752 247 L CB -0.548 41.405 42.059 -0.177 0.000 0.899 247 L HN 0.454 nan 8.230 nan 0.000 0.433 248 N N -0.503 118.115 118.700 -0.137 0.000 2.270 248 N HA -0.161 4.580 4.740 0.001 0.000 0.181 248 N C 1.766 177.189 175.510 -0.146 0.000 1.016 248 N CA 1.052 54.015 53.050 -0.146 0.000 0.870 248 N CB -0.119 38.237 38.487 -0.218 0.000 0.979 248 N HN 0.232 nan 8.380 nan 0.000 0.431 249 F N 2.631 122.351 119.950 -0.384 0.000 2.051 249 F HA -0.224 4.304 4.527 0.001 0.000 0.296 249 F C 2.714 178.412 175.800 -0.171 0.000 1.122 249 F CA 2.069 59.861 58.000 -0.347 0.000 1.201 249 F CB -0.763 37.946 39.000 -0.484 0.000 0.978 249 F HN 0.032 nan 8.300 nan 0.000 0.472 250 T N -1.312 113.358 114.554 0.194 0.000 2.720 250 T HA -0.308 4.042 4.350 0.001 0.000 0.268 250 T C 1.946 176.617 174.700 -0.049 0.000 1.037 250 T CA 1.765 63.935 62.100 0.118 0.000 1.144 250 T CB -0.683 68.313 68.868 0.213 0.000 0.864 250 T HN 0.357 nan 8.240 nan 0.000 0.444 251 K N 1.029 121.384 120.400 -0.075 0.000 2.026 251 K HA -0.095 4.225 4.320 0.001 0.000 0.208 251 K C 2.454 178.930 176.600 -0.208 0.000 1.048 251 K CA 1.845 57.981 56.287 -0.253 0.000 0.929 251 K CB -0.815 31.520 32.500 -0.275 0.000 0.713 251 K HN 0.334 nan 8.250 nan 0.000 0.439 252 T N 1.083 115.511 114.554 -0.210 0.000 2.684 252 T HA -0.074 4.277 4.350 0.001 0.000 0.267 252 T C 1.370 175.914 174.700 -0.259 0.000 1.036 252 T CA 1.261 63.223 62.100 -0.230 0.000 1.148 252 T CB -0.060 68.649 68.868 -0.265 0.000 0.863 252 T HN 0.161 nan 8.240 nan 0.000 0.436 253 K N 0.567 120.758 120.400 -0.349 0.000 2.505 253 K HA 0.171 4.491 4.320 0.001 0.000 0.192 253 K C 1.494 177.985 176.600 -0.182 0.000 1.025 253 K CA 0.381 56.476 56.287 -0.320 0.000 1.086 253 K CB -0.231 31.971 32.500 -0.497 0.000 0.840 253 K HN 0.498 nan 8.250 nan 0.000 0.514 254 G N 1.946 110.649 108.800 -0.161 0.000 2.187 254 G HA2 -0.327 3.633 3.960 0.001 0.000 0.261 254 G HA3 -0.327 3.633 3.960 0.001 0.000 0.261 254 G C 0.023 174.874 174.900 -0.081 0.000 1.000 254 G CA 0.254 45.283 45.100 -0.118 0.000 0.718 254 G HN 0.473 nan 8.290 nan 0.000 0.519 255 Q N 0.516 120.280 119.800 -0.060 0.000 3.004 255 Q HA 0.301 4.641 4.340 0.001 0.000 0.256 255 Q C 1.784 177.795 176.000 0.018 0.000 1.387 255 Q CA 0.314 56.117 55.803 -0.000 0.000 0.962 255 Q CB -0.019 28.751 28.738 0.052 0.000 1.676 255 Q HN 0.426 nan 8.270 nan 0.000 0.568 256 T N 0.707 115.255 114.554 -0.010 0.000 2.653 256 T HA -0.222 4.129 4.350 0.001 0.000 0.268 256 T C 1.286 176.022 174.700 0.059 0.000 1.035 256 T CA 1.543 63.644 62.100 0.002 0.000 1.154 256 T CB 0.100 68.958 68.868 -0.017 0.000 0.862 256 T HN 0.433 nan 8.240 nan 0.000 0.441 257 E N 1.052 121.280 120.200 0.045 0.000 2.051 257 E HA -0.093 4.257 4.350 0.001 0.000 0.192 257 E C 2.456 179.094 176.600 0.063 0.000 0.991 257 E CA 1.171 57.600 56.400 0.049 0.000 0.799 257 E CB -0.346 29.374 29.700 0.034 0.000 0.748 257 E HN 0.488 nan 8.360 nan 0.000 0.449 258 Q N -1.104 118.740 119.800 0.074 0.000 2.119 258 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 258 Q C 1.973 178.024 176.000 0.085 0.000 0.972 258 Q CA 1.538 57.385 55.803 0.073 0.000 0.847 258 Q CB -0.294 28.496 28.738 0.086 0.000 0.903 258 Q HN 0.465 nan 8.270 nan 0.000 0.433 259 H N 0.594 119.667 119.070 0.004 0.000 2.290 259 H HA -0.103 4.453 4.556 0.001 0.000 0.298 259 H C 1.424 176.744 175.328 -0.014 0.000 1.087 259 H CA 2.000 58.041 56.048 -0.011 0.000 1.291 259 H CB 0.078 29.827 29.762 -0.022 0.000 1.369 259 H HN 0.196 nan 8.280 nan 0.000 0.492 260 N N 0.252 119.028 118.700 0.127 0.000 2.223 260 N HA -0.140 4.600 4.740 0.001 0.000 0.185 260 N C 1.880 177.385 175.510 -0.009 0.000 1.016 260 N CA 1.248 54.326 53.050 0.047 0.000 0.863 260 N CB -0.351 38.178 38.487 0.069 0.000 0.983 260 N HN 0.470 nan 8.380 nan 0.000 0.429 261 E N 1.042 121.245 120.200 0.004 0.000 2.110 261 E HA -0.016 4.334 4.350 0.001 0.000 0.193 261 E C 1.864 178.445 176.600 -0.031 0.000 0.988 261 E CA 0.787 57.184 56.400 -0.004 0.000 0.804 261 E CB -0.257 29.451 29.700 0.013 0.000 0.745 261 E HN 0.379 nan 8.360 nan 0.000 0.458 262 I N -0.001 120.533 120.570 -0.060 0.000 2.202 262 I HA -0.251 3.919 4.170 0.001 0.000 0.242 262 I C 2.299 178.352 176.117 -0.107 0.000 1.091 262 I CA 0.776 62.023 61.300 -0.089 0.000 1.368 262 I CB -0.302 37.619 38.000 -0.130 0.000 1.058 262 I HN 0.135 nan 8.210 nan 0.000 0.410 263 L N 0.389 121.524 121.223 -0.146 0.000 2.012 263 L HA -0.233 4.108 4.340 0.001 0.000 0.210 263 L C 2.830 179.662 176.870 -0.063 0.000 1.073 263 L CA 1.614 56.383 54.840 -0.119 0.000 0.748 263 L CB -0.702 41.283 42.059 -0.123 0.000 0.891 263 L HN 0.231 nan 8.230 nan 0.000 0.431 264 R N 0.009 120.482 120.500 -0.045 0.000 2.081 264 R HA -0.124 4.217 4.340 0.001 0.000 0.235 264 R C 2.263 178.545 176.300 -0.029 0.000 1.131 264 R CA 1.283 57.366 56.100 -0.028 0.000 0.960 264 R CB -0.384 29.906 30.300 -0.016 0.000 0.856 264 R HN 0.348 nan 8.270 nan 0.000 0.436 265 I N 0.940 121.491 120.570 -0.032 0.000 2.202 265 I HA -0.278 3.893 4.170 0.001 0.000 0.242 265 I C 2.293 178.388 176.117 -0.036 0.000 1.091 265 I CA 1.237 62.519 61.300 -0.030 0.000 1.368 265 I CB -0.253 37.730 38.000 -0.028 0.000 1.058 265 I HN 0.133 nan 8.210 nan 0.000 0.410 266 L N 0.213 121.411 121.223 -0.042 0.000 2.042 266 L HA -0.242 4.098 4.340 0.001 0.000 0.210 266 L C 2.432 179.282 176.870 -0.033 0.000 1.076 266 L CA 1.451 56.267 54.840 -0.039 0.000 0.749 266 L CB -0.495 41.539 42.059 -0.042 0.000 0.893 266 L HN 0.289 nan 8.230 nan 0.000 0.432 267 L N -0.691 120.512 121.223 -0.033 0.000 2.465 267 L HA -0.163 4.178 4.340 0.001 0.000 0.224 267 L C 2.288 179.140 176.870 -0.030 0.000 1.145 267 L CA 0.467 55.288 54.840 -0.031 0.000 0.834 267 L CB -0.260 41.781 42.059 -0.030 0.000 0.944 267 L HN 0.298 nan 8.230 nan 0.000 0.451 268 L N -0.687 120.519 121.223 -0.028 0.000 2.291 268 L HA -0.055 4.285 4.340 0.001 0.000 0.214 268 L C 0.742 177.596 176.870 -0.027 0.000 1.120 268 L CA 0.051 54.876 54.840 -0.025 0.000 0.799 268 L CB -0.183 41.863 42.059 -0.021 0.000 0.925 268 L HN 0.263 nan 8.230 nan 0.000 0.446 269 R N 0.433 120.915 120.500 -0.030 0.000 3.333 269 R HA -0.158 4.183 4.340 0.001 0.000 0.256 269 R C 0.271 176.553 176.300 -0.030 0.000 1.010 269 R CA 0.717 56.798 56.100 -0.031 0.000 0.680 269 R CB -3.021 27.261 30.300 -0.030 0.000 1.102 269 R HN 0.231 nan 8.270 nan 0.000 0.440 270 T N -1.346 113.189 114.554 -0.032 0.000 2.889 270 T HA 0.350 4.700 4.350 0.001 0.000 0.291 270 T C 1.091 175.770 174.700 -0.034 0.000 0.995 270 T CA 0.039 62.123 62.100 -0.028 0.000 1.092 270 T CB 0.967 69.822 68.868 -0.022 0.000 0.954 270 T HN 0.259 nan 8.240 nan 0.000 0.506 271 S N 2.527 118.214 115.700 -0.020 0.000 2.540 271 S HA 0.119 4.589 4.470 0.001 0.000 0.218 271 S C 0.336 174.942 174.600 0.011 0.000 0.977 271 S CA -0.389 57.804 58.200 -0.013 0.000 0.918 271 S CB 0.058 63.255 63.200 -0.005 0.000 0.806 271 S HN 0.799 nan 8.310 nan 0.000 0.496 272 D N 2.791 123.198 120.400 0.011 0.000 2.389 272 D HA 0.004 4.644 4.640 0.001 0.000 0.263 272 D C 1.096 177.428 176.300 0.054 0.000 1.255 272 D CA 0.186 54.206 54.000 0.033 0.000 0.914 272 D CB 0.722 41.536 40.800 0.023 0.000 1.116 272 D HN 0.208 nan 8.370 nan 0.000 0.502 273 K N 3.594 124.057 120.400 0.105 0.000 2.063 273 K HA -0.216 4.104 4.320 0.001 0.000 0.208 273 K C 0.827 177.538 176.600 0.185 0.000 1.048 273 K CA 1.496 57.907 56.287 0.206 0.000 0.928 273 K CB 0.178 32.825 32.500 0.245 0.000 0.713 273 K HN 0.279 nan 8.250 nan 0.000 0.442 274 D N 0.844 121.310 120.400 0.109 0.000 2.097 274 D HA -0.157 4.484 4.640 0.001 0.000 0.195 274 D C 1.953 178.299 176.300 0.077 0.000 0.989 274 D CA 1.555 55.606 54.000 0.085 0.000 0.827 274 D CB -0.174 40.659 40.800 0.055 0.000 0.966 274 D HN 0.360 nan 8.370 nan 0.000 0.456 275 I N 0.592 121.195 120.570 0.054 0.000 2.315 275 I HA -0.213 3.958 4.170 0.001 0.000 0.248 275 I C 2.231 178.367 176.117 0.032 0.000 1.117 275 I CA 0.905 62.226 61.300 0.035 0.000 1.404 275 I CB -0.158 37.851 38.000 0.015 0.000 1.071 275 I HN -0.071 nan 8.210 nan 0.000 0.419 276 K N 1.037 121.453 120.400 0.028 0.000 2.032 276 K HA -0.162 4.158 4.320 0.001 0.000 0.209 276 K C 2.124 178.782 176.600 0.096 0.000 1.048 276 K CA 1.450 57.722 56.287 -0.025 0.000 0.927 276 K CB -0.288 32.091 32.500 -0.202 0.000 0.712 276 K HN 0.262 nan 8.250 nan 0.000 0.441 277 L N 1.072 122.433 121.223 0.229 0.000 2.042 277 L HA -0.238 4.103 4.340 0.001 0.000 0.210 277 L C 2.597 179.532 176.870 0.109 0.000 1.076 277 L CA 1.384 56.355 54.840 0.218 0.000 0.749 277 L CB -0.492 41.663 42.059 0.161 0.000 0.893 277 L HN 0.200 nan 8.230 nan 0.000 0.432 278 K N 0.267 120.718 120.400 0.084 0.000 2.074 278 K HA -0.262 4.059 4.320 0.001 0.000 0.209 278 K C 2.145 178.772 176.600 0.045 0.000 1.048 278 K CA 1.684 58.010 56.287 0.064 0.000 0.926 278 K CB -0.155 32.374 32.500 0.050 0.000 0.713 278 K HN 0.087 nan 8.250 nan 0.000 0.444 279 L N 1.210 122.448 121.223 0.026 0.000 2.056 279 L HA -0.056 4.284 4.340 0.001 0.000 0.207 279 L C 1.926 178.791 176.870 -0.009 0.000 1.078 279 L CA 1.446 56.286 54.840 0.001 0.000 0.749 279 L CB -0.315 41.732 42.059 -0.020 0.000 0.901 279 L HN 0.235 nan 8.230 nan 0.000 0.433 280 I N -0.267 120.306 120.570 0.006 0.000 2.226 280 I HA -0.345 3.825 4.170 0.001 0.000 0.245 280 I C 2.678 178.744 176.117 -0.085 0.000 1.100 280 I CA 1.700 62.987 61.300 -0.021 0.000 1.374 280 I CB -0.286 37.740 38.000 0.043 0.000 1.057 280 I HN 0.537 nan 8.210 nan 0.000 0.413 281 Q N 1.231 121.003 119.800 -0.047 0.000 2.124 281 Q HA -0.218 4.122 4.340 0.001 0.000 0.202 281 Q C 2.205 178.191 176.000 -0.024 0.000 0.977 281 Q CA 1.846 57.601 55.803 -0.080 0.000 0.850 281 Q CB -0.487 28.335 28.738 0.139 0.000 0.901 281 Q HN 0.497 nan 8.270 nan 0.000 0.429 282 I N 0.336 120.919 120.570 0.021 0.000 2.264 282 I HA -0.266 3.905 4.170 0.001 0.000 0.248 282 I C 1.945 178.043 176.117 -0.032 0.000 1.111 282 I CA 0.793 62.111 61.300 0.030 0.000 1.382 282 I CB -0.104 37.905 38.000 0.015 0.000 1.060 282 I HN 0.237 nan 8.210 nan 0.000 0.418 283 L N 0.168 121.347 121.223 -0.074 0.000 2.217 283 L HA -0.166 4.175 4.340 0.001 0.000 0.211 283 L C 2.287 179.069 176.870 -0.147 0.000 1.107 283 L CA 1.533 56.314 54.840 -0.099 0.000 0.783 283 L CB -0.426 41.589 42.059 -0.074 0.000 0.919 283 L HN 0.161 nan 8.230 nan 0.000 0.442 284 E N -0.912 119.136 120.200 -0.254 0.000 2.045 284 E HA -0.034 4.317 4.350 0.001 0.000 0.190 284 E C 2.022 178.464 176.600 -0.262 0.000 0.968 284 E CA 1.164 57.349 56.400 -0.358 0.000 0.813 284 E CB -0.234 29.064 29.700 -0.670 0.000 0.780 284 E HN 0.392 nan 8.360 nan 0.000 0.455 285 F N 0.275 120.215 119.950 -0.018 0.000 2.367 285 F HA 0.015 4.542 4.527 0.000 0.000 0.298 285 F C 2.153 177.941 175.800 -0.019 0.000 1.094 285 F CA 0.761 58.754 58.000 -0.012 0.000 1.409 285 F CB 0.140 39.139 39.000 -0.002 0.000 1.064 285 F HN 0.137 nan 8.300 nan 0.000 0.528 286 D N 0.056 120.528 120.400 0.119 0.000 2.290 286 D HA -0.091 4.549 4.640 0.001 0.000 0.224 286 D C 2.084 178.329 176.300 -0.092 0.000 0.967 286 D CA 1.973 56.011 54.000 0.064 0.000 0.893 286 D CB -0.037 40.807 40.800 0.073 0.000 1.037 286 D HN 0.245 nan 8.370 nan 0.000 0.477 287 T N -2.512 111.870 114.554 -0.287 0.000 3.022 287 T HA 0.099 4.450 4.350 0.001 0.000 0.250 287 T C 1.028 175.381 174.700 -0.578 0.000 1.060 287 T CA 0.595 62.178 62.100 -0.861 0.000 1.013 287 T CB -0.179 68.289 68.868 -0.666 0.000 0.982 287 T HN 0.327 nan 8.240 nan 0.000 0.508 288 N N 0.281 118.831 118.700 -0.250 0.000 2.713 288 N HA -0.262 4.479 4.740 0.001 0.000 0.251 288 N C 0.748 176.202 175.510 -0.094 0.000 1.117 288 N CA 0.482 53.454 53.050 -0.129 0.000 0.770 288 N CB -1.299 37.143 38.487 -0.075 0.000 1.137 288 N HN 0.420 nan 8.380 nan 0.000 0.566 289 S N 0.019 115.661 115.700 -0.098 0.000 2.407 289 S HA -0.153 4.318 4.470 0.001 0.000 0.235 289 S C 1.790 176.417 174.600 0.044 0.000 1.036 289 S CA 1.252 59.424 58.200 -0.046 0.000 1.013 289 S CB -0.005 63.242 63.200 0.078 0.000 0.820 289 S HN 0.366 nan 8.310 nan 0.000 0.476 290 L N 0.727 121.985 121.223 0.057 0.000 2.072 290 L HA -0.059 4.281 4.340 0.001 0.000 0.205 290 L C 2.824 179.817 176.870 0.204 0.000 1.079 290 L CA 1.133 56.077 54.840 0.173 0.000 0.752 290 L CB -0.787 41.321 42.059 0.081 0.000 0.906 290 L HN 0.313 nan 8.230 nan 0.000 0.436 291 A N -0.374 122.502 122.820 0.092 0.000 1.902 291 A HA -0.296 4.024 4.320 0.001 0.000 0.217 291 A C 2.236 179.839 177.584 0.030 0.000 1.181 291 A CA 1.651 53.721 52.037 0.055 0.000 0.623 291 A CB -0.972 18.047 19.000 0.031 0.000 0.818 291 A HN 0.496 nan 8.150 nan 0.000 0.443 292 Y N 1.064 121.297 120.300 -0.112 0.000 2.224 292 Y HA -0.176 4.374 4.550 0.001 0.000 0.289 292 Y C 2.516 178.382 175.900 -0.056 0.000 1.146 292 Y CA 2.257 60.257 58.100 -0.167 0.000 1.182 292 Y CB -0.419 37.715 38.460 -0.543 0.000 0.983 292 Y HN 0.296 nan 8.280 nan 0.000 0.524 293 T N 0.177 114.791 114.554 0.099 0.000 2.896 293 T HA -0.116 4.235 4.350 0.001 0.000 0.263 293 T C 1.834 176.376 174.700 -0.263 0.000 1.050 293 T CA 1.318 63.456 62.100 0.063 0.000 1.140 293 T CB -0.169 68.873 68.868 0.289 0.000 0.877 293 T HN 0.249 nan 8.240 nan 0.000 0.457 294 K N 1.303 121.494 120.400 -0.349 0.000 2.097 294 K HA -0.129 4.191 4.320 0.001 0.000 0.206 294 K C 2.317 178.725 176.600 -0.320 0.000 1.049 294 K CA 1.069 57.027 56.287 -0.549 0.000 0.933 294 K CB -0.107 32.199 32.500 -0.323 0.000 0.717 294 K HN 0.176 nan 8.250 nan 0.000 0.442 295 N N 0.270 118.835 118.700 -0.225 0.000 2.080 295 N HA -0.182 4.559 4.740 0.001 0.000 0.189 295 N C 1.822 177.201 175.510 -0.218 0.000 1.036 295 N CA 1.200 54.131 53.050 -0.200 0.000 0.846 295 N CB -0.244 38.132 38.487 -0.186 0.000 1.015 295 N HN 0.155 nan 8.380 nan 0.000 0.423 296 F N 1.800 121.495 119.950 -0.424 0.000 2.120 296 F HA -0.118 4.410 4.527 0.001 0.000 0.300 296 F C 2.302 177.902 175.800 -0.334 0.000 1.095 296 F CA 1.230 58.993 58.000 -0.394 0.000 1.249 296 F CB -0.162 38.574 39.000 -0.439 0.000 0.995 296 F HN 0.038 nan 8.300 nan 0.000 0.480 297 I N 0.005 120.451 120.570 -0.206 0.000 2.252 297 I HA -0.337 3.834 4.170 0.001 0.000 0.245 297 I C 1.979 177.954 176.117 -0.237 0.000 1.102 297 I CA 1.766 62.919 61.300 -0.245 0.000 1.385 297 I CB -0.696 37.124 38.000 -0.300 0.000 1.064 297 I HN 0.191 nan 8.210 nan 0.000 0.414 298 N N 0.254 118.818 118.700 -0.226 0.000 2.149 298 N HA -0.238 4.503 4.740 0.001 0.000 0.188 298 N C 1.840 177.244 175.510 -0.177 0.000 1.019 298 N CA 1.102 54.046 53.050 -0.176 0.000 0.857 298 N CB -0.048 38.348 38.487 -0.152 0.000 0.997 298 N HN 0.434 nan 8.380 nan 0.000 0.426 299 Q N 0.466 120.126 119.800 -0.233 0.000 2.119 299 Q HA -0.038 4.302 4.340 0.001 0.000 0.201 299 Q C 2.097 177.953 176.000 -0.240 0.000 0.972 299 Q CA 0.779 56.441 55.803 -0.235 0.000 0.847 299 Q CB 0.005 28.560 28.738 -0.306 0.000 0.903 299 Q HN 0.430 nan 8.270 nan 0.000 0.433 300 L N -0.031 121.008 121.223 -0.307 0.000 2.046 300 L HA -0.170 4.171 4.340 0.001 0.000 0.208 300 L C 2.320 179.093 176.870 -0.161 0.000 1.077 300 L CA 0.772 55.457 54.840 -0.260 0.000 0.747 300 L CB -0.506 41.387 42.059 -0.276 0.000 0.896 300 L HN 0.108 nan 8.230 nan 0.000 0.432 301 V N 0.251 120.081 119.914 -0.141 0.000 2.407 301 V HA -0.250 3.870 4.120 0.001 0.000 0.248 301 V C 2.165 178.235 176.094 -0.040 0.000 1.055 301 V CA 1.740 63.992 62.300 -0.079 0.000 1.049 301 V CB -0.708 31.068 31.823 -0.078 0.000 0.662 301 V HN 0.513 nan 8.190 nan 0.000 0.455 302 N N -0.041 118.625 118.700 -0.058 0.000 2.223 302 N HA -0.105 4.636 4.740 0.001 0.000 0.185 302 N C 1.701 177.216 175.510 0.009 0.000 1.016 302 N CA 1.251 54.286 53.050 -0.026 0.000 0.863 302 N CB -0.411 38.050 38.487 -0.044 0.000 0.983 302 N HN 0.433 nan 8.380 nan 0.000 0.429 303 M N -0.078 119.521 119.600 -0.002 0.000 2.530 303 M HA -0.031 4.449 4.480 0.001 0.000 0.261 303 M C 1.297 177.704 176.300 0.178 0.000 1.067 303 M CA 1.063 56.409 55.300 0.076 0.000 1.071 303 M CB -0.030 32.587 32.600 0.027 0.000 1.405 303 M HN 0.106 nan 8.290 nan 0.000 0.478 304 I N -1.528 119.121 120.570 0.131 0.000 3.790 304 I HA -0.092 4.079 4.170 0.001 0.000 0.305 304 I C 1.979 178.177 176.117 0.135 0.000 1.253 304 I CA 0.289 61.710 61.300 0.201 0.000 1.355 304 I CB 0.082 38.218 38.000 0.225 0.000 1.137 304 I HN 0.115 nan 8.210 nan 0.000 0.435 305 K N 1.049 121.499 120.400 0.084 0.000 2.031 305 K HA -0.013 4.308 4.320 0.001 0.000 0.205 305 K C 0.768 177.396 176.600 0.046 0.000 1.049 305 K CA 1.050 57.372 56.287 0.059 0.000 0.939 305 K CB 0.015 32.536 32.500 0.035 0.000 0.717 305 K HN 0.167 nan 8.250 nan 0.000 0.438 306 N N 1.974 120.697 118.700 0.039 0.000 2.410 306 N HA -0.035 4.705 4.740 0.001 0.000 0.231 306 N C -0.921 174.604 175.510 0.023 0.000 1.172 306 N CA 0.355 53.419 53.050 0.024 0.000 0.849 306 N CB 0.152 38.647 38.487 0.012 0.000 1.116 306 N HN 0.133 nan 8.380 nan 0.000 0.485 307 D N 0.192 120.615 120.400 0.038 0.000 2.500 307 D HA 0.191 4.832 4.640 0.001 0.000 0.219 307 D C 0.717 177.014 176.300 -0.005 0.000 1.137 307 D CA -0.274 53.735 54.000 0.015 0.000 0.946 307 D CB 0.137 40.977 40.800 0.068 0.000 1.022 307 D HN -0.022 nan 8.370 nan 0.000 0.518 308 N N 2.211 120.900 118.700 -0.019 0.000 2.290 308 N HA -0.068 4.672 4.740 0.001 0.000 0.179 308 N C 0.263 175.758 175.510 -0.025 0.000 1.016 308 N CA 0.578 53.618 53.050 -0.017 0.000 0.871 308 N CB 0.219 38.697 38.487 -0.015 0.000 0.987 308 N HN 0.588 nan 8.380 nan 0.000 0.431 309 E N 1.577 121.751 120.200 -0.044 0.000 2.335 309 E HA 0.130 4.480 4.350 0.001 0.000 0.191 309 E C -0.514 176.059 176.600 -0.046 0.000 1.077 309 E CA -0.360 56.013 56.400 -0.046 0.000 1.010 309 E CB -0.418 29.245 29.700 -0.061 0.000 1.141 309 E HN 0.105 nan 8.360 nan 0.000 0.452 310 N N 2.260 120.942 118.700 -0.030 0.000 2.745 310 N HA -0.245 4.495 4.740 0.001 0.000 0.271 310 N C 0.770 176.287 175.510 0.011 0.000 0.960 310 N CA 0.756 53.812 53.050 0.010 0.000 0.833 310 N CB -0.415 38.099 38.487 0.045 0.000 0.919 310 N HN 0.396 nan 8.380 nan 0.000 0.566 311 K N -0.617 119.665 120.400 -0.196 0.000 2.103 311 K HA -0.102 4.218 4.320 0.001 0.000 0.204 311 K C 1.064 177.369 176.600 -0.492 0.000 1.052 311 K CA 1.122 57.171 56.287 -0.397 0.000 0.945 311 K CB 0.126 32.236 32.500 -0.651 0.000 0.722 311 K HN 0.494 nan 8.250 nan 0.000 0.443 312 Y N 0.108 120.363 120.300 -0.075 0.000 2.539 312 Y HA 0.164 4.714 4.550 0.001 0.000 0.284 312 Y C 1.043 176.940 175.900 -0.005 0.000 1.134 312 Y CA -0.803 57.279 58.100 -0.030 0.000 1.251 312 Y CB 0.356 38.888 38.460 0.120 0.000 1.260 312 Y HN -0.172 nan 8.280 nan 0.000 0.528 313 L N 2.783 124.069 121.223 0.105 0.000 2.476 313 L HA 0.087 4.427 4.340 0.001 0.000 0.264 313 L C -1.892 175.017 176.870 0.066 0.000 1.224 313 L CA -1.905 52.870 54.840 -0.109 0.000 0.821 313 L CB 0.006 42.017 42.059 -0.081 0.000 1.101 313 L HN -0.081 nan 8.230 nan 0.000 0.488 330 L N 1.464 122.778 121.223 0.151 0.000 2.201 330 L HA 0.101 4.441 4.340 0.001 0.000 0.212 330 L C 2.410 179.404 176.870 0.208 0.000 1.105 330 L CA 1.724 56.675 54.840 0.184 0.000 0.775 330 L CB -0.686 41.447 42.059 0.123 0.000 0.913 330 L HN 0.394 nan 8.230 nan 0.000 0.440 331 L N -1.881 119.453 121.223 0.184 0.000 2.083 331 L HA -0.259 4.081 4.340 0.001 0.000 0.209 331 L C 2.638 179.643 176.870 0.225 0.000 1.083 331 L CA 1.363 56.309 54.840 0.176 0.000 0.752 331 L CB -0.344 41.802 42.059 0.146 0.000 0.899 331 L HN 0.268 nan 8.230 nan 0.000 0.433 332 Y N 0.820 121.206 120.300 0.144 0.000 2.114 332 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 332 Y C 2.249 178.312 175.900 0.271 0.000 1.143 332 Y CA 1.972 60.191 58.100 0.198 0.000 1.135 332 Y CB -0.391 38.148 38.460 0.131 0.000 0.980 332 Y HN 0.156 nan 8.280 nan 0.000 0.499 333 I N -0.025 120.566 120.570 0.035 0.000 2.127 333 I HA -0.364 3.806 4.170 0.001 0.000 0.241 333 I C 2.438 178.590 176.117 0.058 0.000 1.075 333 I CA 1.830 63.133 61.300 0.004 0.000 1.334 333 I CB -0.575 37.505 38.000 0.133 0.000 1.040 333 I HN 0.230 nan 8.210 nan 0.000 0.405 334 I N 0.833 121.463 120.570 0.100 0.000 2.300 334 I HA -0.361 3.810 4.170 0.001 0.000 0.252 334 I C 1.779 177.913 176.117 0.029 0.000 1.119 334 I CA 1.466 62.808 61.300 0.070 0.000 1.384 334 I CB -0.491 37.563 38.000 0.090 0.000 1.062 334 I HN 0.351 nan 8.210 nan 0.000 0.426 335 D N -1.080 119.335 120.400 0.024 0.000 2.271 335 D HA -0.045 4.595 4.640 0.001 0.000 0.206 335 D C 1.529 177.718 176.300 -0.185 0.000 0.967 335 D CA 0.984 54.946 54.000 -0.063 0.000 0.867 335 D CB -0.083 40.690 40.800 -0.044 0.000 0.960 335 D HN 0.492 nan 8.370 nan 0.000 0.509 336 H N 0.263 119.247 119.070 -0.144 0.000 2.505 336 H HA 0.122 4.679 4.556 0.001 0.000 0.286 336 H C 1.677 176.906 175.328 -0.165 0.000 1.072 336 H CA -0.239 55.686 56.048 -0.204 0.000 1.141 336 H CB 0.890 30.486 29.762 -0.278 0.000 1.550 336 H HN 0.019 nan 8.280 nan 0.000 0.547 337 L N 0.865 122.117 121.223 0.048 0.000 2.129 337 L HA -0.150 4.191 4.340 0.001 0.000 0.212 337 L C 1.878 178.893 176.870 0.241 0.000 1.087 337 L CA 1.266 56.193 54.840 0.145 0.000 0.757 337 L CB -0.261 41.890 42.059 0.153 0.000 0.896 337 L HN 0.008 nan 8.230 nan 0.000 0.434 338 S N -0.217 115.544 115.700 0.103 0.000 2.584 338 S HA -0.116 4.355 4.470 0.001 0.000 0.240 338 S C 0.909 175.572 174.600 0.105 0.000 0.975 338 S CA 1.034 59.283 58.200 0.083 0.000 0.949 338 S CB -0.662 62.519 63.200 -0.033 0.000 0.761 338 S HN 0.736 nan 8.310 nan 0.000 0.536 339 E N 0.606 120.813 120.200 0.011 0.000 3.385 339 E HA 0.299 4.650 4.350 0.001 0.000 0.206 339 E C -0.290 176.319 176.600 0.014 0.000 0.997 339 E CA -0.252 56.102 56.400 -0.077 0.000 1.278 339 E CB 0.064 29.515 29.700 -0.415 0.000 1.165 339 E HN 0.302 nan 8.360 nan 0.000 0.452 340 L N 0.000 121.290 121.223 0.111 0.000 2.949 340 L HA 0.000 4.340 4.340 0.001 0.000 0.249 340 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 340 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502