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 3l2f_1_M DATA FIRST_RESID 24 DATA SEQUENCE KFKAADNFPD LSKHNNVMAS QLTKELYEKY WDKVTPNGVT FDKCIQTGVD DATA SEQUENCE NPGNKFYGKK TGCVFGDEYS YECYKEFFDK CIEEIHHFKP SDKHPAPDLD DATA SEQUENCE HNKLVGGVFE DKYVKSCRIR CGRSVKGVCL PPAMSRAERR LVEKVVSDAL DATA SEQUENCE GGLKGDLAGK YYPLTTMNEK DQEQLIEDHF LFEKPTGALL TTSGCARDWP DATA SEQUENCE DGRGIWHNNE KNFLVWINEE DHIRVISMQK GGDLKAVFSR FARGLLEVER DATA SEQUENCE LMKECGHGLM HNDRLGYICT CPTNMGTVVR ASVHLRLAFL EKHPRFDEML DATA SEQUENCE GKLRLGKRGT GGESSLATDS TYDISNWARL GKSERELVQV LVDGVNLLIA DATA SEQUENCE CDKKLEAGQS IDDMIPK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.372 176.600 -0.381 0.000 0.988 24 K CA 0.000 56.118 56.287 -0.282 0.000 0.838 24 K CB 0.000 32.224 32.500 -0.459 0.000 1.064 25 F N 3.416 123.439 119.950 0.122 0.000 2.507 25 F HA 0.523 5.050 4.527 0.000 0.000 0.325 25 F C 0.059 175.937 175.800 0.130 0.000 1.116 25 F CA -0.944 57.125 58.000 0.115 0.000 0.930 25 F CB 1.877 40.964 39.000 0.145 0.000 1.146 25 F HN -0.149 nan 8.300 nan 0.000 0.447 26 K N 1.170 121.692 120.400 0.203 0.000 2.117 26 K HA 0.593 4.913 4.320 0.000 0.000 0.240 26 K C 0.959 177.288 176.600 -0.452 0.000 1.031 26 K CA -0.169 56.103 56.287 -0.026 0.000 0.909 26 K CB 0.719 33.197 32.500 -0.037 0.000 1.097 26 K HN 0.664 nan 8.250 nan 0.000 0.492 27 A N 0.974 123.269 122.820 -0.875 0.000 1.940 27 A HA -0.196 4.124 4.320 0.000 0.000 0.219 27 A C 2.200 179.585 177.584 -0.333 0.000 1.176 27 A CA 2.193 53.501 52.037 -1.215 0.000 0.631 27 A CB -0.954 17.387 19.000 -1.098 0.000 0.814 27 A HN 0.783 nan 8.150 nan 0.000 0.446 28 A N 0.333 123.022 122.820 -0.219 0.000 1.972 28 A HA -0.158 4.162 4.320 0.000 0.000 0.219 28 A C 1.599 179.129 177.584 -0.090 0.000 1.169 28 A CA 1.672 53.634 52.037 -0.125 0.000 0.635 28 A CB -0.494 18.430 19.000 -0.127 0.000 0.810 28 A HN 0.528 nan 8.150 nan 0.000 0.446 29 D N -0.385 119.960 120.400 -0.091 0.000 2.264 29 D HA -0.099 4.541 4.640 0.000 0.000 0.208 29 D C 1.150 177.359 176.300 -0.152 0.000 0.966 29 D CA 1.057 55.002 54.000 -0.092 0.000 0.864 29 D CB -0.254 40.529 40.800 -0.027 0.000 0.933 29 D HN 0.411 nan 8.370 nan 0.000 0.499 30 N N -0.677 117.952 118.700 -0.118 0.000 2.254 30 N HA 0.005 4.745 4.740 0.000 0.000 0.190 30 N C -0.326 175.103 175.510 -0.135 0.000 1.107 30 N CA -0.392 52.620 53.050 -0.063 0.000 0.869 30 N CB 0.042 38.597 38.487 0.113 0.000 0.983 30 N HN -0.050 nan 8.380 nan 0.000 0.487 31 F N 3.441 123.158 119.950 -0.388 0.000 2.629 31 F HA 0.104 4.631 4.527 0.000 0.000 0.377 31 F C -1.554 173.984 175.800 -0.437 0.000 1.101 31 F CA -1.474 56.136 58.000 -0.649 0.000 1.301 31 F CB 0.338 39.057 39.000 -0.468 0.000 1.062 31 F HN 0.095 nan 8.300 nan 0.000 0.583 32 P HA 0.024 nan 4.420 nan 0.000 0.276 32 P C -1.124 175.947 177.300 -0.381 0.000 1.235 32 P CA -0.335 62.422 63.100 -0.571 0.000 0.772 32 P CB 0.888 32.182 31.700 -0.675 0.000 0.871 33 D N 3.242 123.528 120.400 -0.189 0.000 2.344 33 D HA 0.074 4.714 4.640 0.000 0.000 0.253 33 D C 0.434 176.624 176.300 -0.182 0.000 1.255 33 D CA -0.021 53.922 54.000 -0.095 0.000 0.894 33 D CB 0.078 40.861 40.800 -0.030 0.000 1.067 33 D HN 0.282 nan 8.370 nan 0.000 0.492 34 L N 3.031 124.117 121.223 -0.228 0.000 2.818 34 L HA 0.097 4.437 4.340 0.000 0.000 0.243 34 L C 1.999 178.852 176.870 -0.028 0.000 1.185 34 L CA -0.268 54.294 54.840 -0.462 0.000 0.988 34 L CB 0.089 41.866 42.059 -0.469 0.000 1.292 34 L HN 0.259 nan 8.230 nan 0.000 0.519 35 S N 0.579 116.313 115.700 0.057 0.000 2.372 35 S HA -0.213 4.257 4.470 0.000 0.000 0.227 35 S C 1.979 176.655 174.600 0.126 0.000 1.044 35 S CA 1.638 59.886 58.200 0.080 0.000 1.050 35 S CB 0.003 63.235 63.200 0.054 0.000 0.901 35 S HN 0.445 nan 8.310 nan 0.000 0.447 36 K N -0.054 120.466 120.400 0.201 0.000 2.062 36 K HA 0.000 4.320 4.320 0.000 0.000 0.205 36 K C 0.287 176.949 176.600 0.104 0.000 1.051 36 K CA 0.530 56.877 56.287 0.100 0.000 0.941 36 K CB -0.264 32.229 32.500 -0.011 0.000 0.719 36 K HN 0.456 nan 8.250 nan 0.000 0.440 37 H N 0.690 119.753 119.070 -0.012 0.000 2.998 37 H HA -0.008 4.548 4.556 0.000 0.000 0.353 37 H C -0.054 175.277 175.328 0.005 0.000 1.099 37 H CA 0.578 56.621 56.048 -0.007 0.000 1.393 37 H CB 0.127 29.881 29.762 -0.015 0.000 1.343 37 H HN 0.155 nan 8.280 nan 0.000 0.609 38 N N 1.436 120.204 118.700 0.114 0.000 2.685 38 N HA 0.104 4.844 4.740 0.000 0.000 0.252 38 N C -1.655 173.907 175.510 0.086 0.000 1.261 38 N CA -0.568 52.532 53.050 0.084 0.000 0.768 38 N CB 0.233 38.748 38.487 0.048 0.000 1.304 38 N HN 0.796 nan 8.380 nan 0.000 0.536 39 N N -0.535 118.228 118.700 0.105 0.000 2.708 39 N HA 0.226 4.966 4.740 0.000 0.000 0.257 39 N C 0.539 176.111 175.510 0.103 0.000 1.373 39 N CA -0.853 52.259 53.050 0.103 0.000 0.843 39 N CB 1.039 39.588 38.487 0.105 0.000 1.503 39 N HN -0.169 nan 8.380 nan 0.000 0.504 40 V N -0.099 119.878 119.914 0.105 0.000 2.233 40 V HA -0.341 3.779 4.120 0.000 0.000 0.252 40 V C 2.483 178.637 176.094 0.101 0.000 1.063 40 V CA 2.420 64.777 62.300 0.095 0.000 1.032 40 V CB -0.777 31.099 31.823 0.089 0.000 0.645 40 V HN 0.851 nan 8.190 nan 0.000 0.446 41 M N 0.501 120.187 119.600 0.142 0.000 2.163 41 M HA -0.281 4.199 4.480 0.000 0.000 0.258 41 M C 2.238 178.655 176.300 0.194 0.000 1.071 41 M CA 3.017 58.468 55.300 0.252 0.000 1.093 41 M CB -1.035 31.683 32.600 0.197 0.000 1.285 41 M HN 0.372 nan 8.290 nan 0.000 0.420 42 A N -0.718 122.162 122.820 0.100 0.000 1.940 42 A HA -0.150 4.170 4.320 0.000 0.000 0.219 42 A C 2.194 179.831 177.584 0.089 0.000 1.176 42 A CA 2.276 54.346 52.037 0.055 0.000 0.631 42 A CB -1.056 17.963 19.000 0.032 0.000 0.814 42 A HN 0.686 nan 8.150 nan 0.000 0.446 43 S N -0.766 114.991 115.700 0.094 0.000 2.507 43 S HA -0.057 4.413 4.470 0.000 0.000 0.235 43 S C 1.381 176.040 174.600 0.098 0.000 0.988 43 S CA 1.134 59.384 58.200 0.084 0.000 0.944 43 S CB -0.058 63.185 63.200 0.071 0.000 0.762 43 S HN 0.643 nan 8.310 nan 0.000 0.526 44 Q N -0.487 119.396 119.800 0.139 0.000 2.113 44 Q HA 0.321 4.661 4.340 0.000 0.000 0.225 44 Q C -0.666 175.528 176.000 0.323 0.000 0.786 44 Q CA -0.139 55.761 55.803 0.160 0.000 0.989 44 Q CB 0.408 29.160 28.738 0.024 0.000 1.174 44 Q HN 0.317 nan 8.270 nan 0.000 0.470 45 L N 2.695 124.110 121.223 0.319 0.000 2.264 45 L HA 0.388 4.728 4.340 0.000 0.000 0.289 45 L C 0.069 177.130 176.870 0.318 0.000 1.044 45 L CA 0.183 55.227 54.840 0.341 0.000 0.807 45 L CB 1.245 43.400 42.059 0.161 0.000 1.192 45 L HN 0.080 nan 8.230 nan 0.000 0.425 46 T N 0.527 115.287 114.554 0.343 0.000 2.949 46 T HA 0.446 4.796 4.350 0.000 0.000 0.287 46 T C 0.857 175.749 174.700 0.321 0.000 1.034 46 T CA -0.755 61.503 62.100 0.262 0.000 1.018 46 T CB 1.311 70.270 68.868 0.150 0.000 1.135 46 T HN 0.609 nan 8.240 nan 0.000 0.532 47 K N 0.154 120.553 120.400 -0.003 0.000 2.155 47 K HA -0.068 4.252 4.320 0.000 0.000 0.203 47 K C 2.149 178.772 176.600 0.039 0.000 1.052 47 K CA 1.094 57.269 56.287 -0.187 0.000 0.948 47 K CB -0.054 32.109 32.500 -0.561 0.000 0.728 47 K HN 0.811 nan 8.250 nan 0.000 0.448 48 E N 1.892 122.103 120.200 0.019 0.000 2.051 48 E HA -0.182 4.168 4.350 0.000 0.000 0.192 48 E C 2.015 178.615 176.600 -0.001 0.000 0.991 48 E CA 0.901 57.303 56.400 0.002 0.000 0.799 48 E CB -0.033 29.660 29.700 -0.011 0.000 0.748 48 E HN 0.262 nan 8.360 nan 0.000 0.449 49 L N 0.059 121.323 121.223 0.068 0.000 2.201 49 L HA -0.153 4.187 4.340 0.000 0.000 0.212 49 L C 2.477 179.368 176.870 0.035 0.000 1.105 49 L CA 0.976 55.816 54.840 0.001 0.000 0.775 49 L CB -0.354 41.847 42.059 0.236 0.000 0.913 49 L HN 0.269 nan 8.230 nan 0.000 0.440 50 Y N 0.446 120.844 120.300 0.163 0.000 2.206 50 Y HA -0.203 4.347 4.550 0.000 0.000 0.292 50 Y C 2.697 178.695 175.900 0.163 0.000 1.123 50 Y CA 1.450 59.722 58.100 0.287 0.000 1.142 50 Y CB 0.033 38.755 38.460 0.436 0.000 1.006 50 Y HN 0.076 nan 8.280 nan 0.000 0.518 51 E N 0.994 121.282 120.200 0.146 0.000 2.070 51 E HA -0.315 4.035 4.350 0.000 0.000 0.197 51 E C 2.177 178.804 176.600 0.046 0.000 1.004 51 E CA 1.839 58.240 56.400 0.001 0.000 0.805 51 E CB -0.213 29.474 29.700 -0.020 0.000 0.744 51 E HN 0.523 nan 8.360 nan 0.000 0.451 52 K N -0.760 119.572 120.400 -0.114 0.000 2.002 52 K HA -0.168 4.152 4.320 0.000 0.000 0.209 52 K C 2.102 178.562 176.600 -0.234 0.000 1.048 52 K CA 1.487 57.624 56.287 -0.250 0.000 0.930 52 K CB -0.224 31.966 32.500 -0.516 0.000 0.714 52 K HN 0.157 nan 8.250 nan 0.000 0.438 53 Y N -0.156 120.042 120.300 -0.171 0.000 2.159 53 Y HA -0.205 4.345 4.550 0.000 0.000 0.285 53 Y C 2.183 177.990 175.900 -0.156 0.000 1.106 53 Y CA 0.596 58.515 58.100 -0.302 0.000 1.095 53 Y CB -0.773 37.030 38.460 -1.095 0.000 1.015 53 Y HN 0.326 nan 8.280 nan 0.000 0.491 54 W N 2.945 124.081 121.300 -0.274 0.000 2.034 54 W HA -0.422 4.238 4.660 0.000 0.000 0.353 54 W C 0.771 177.228 176.519 -0.102 0.000 1.594 54 W CA 2.401 59.554 57.345 -0.320 0.000 1.772 54 W CB -1.439 27.569 29.460 -0.755 0.000 0.982 54 W HN 0.483 nan 8.180 nan 0.000 0.473 55 D N 0.467 120.353 120.400 -0.856 0.000 2.342 55 D HA 0.121 4.761 4.640 0.000 0.000 0.221 55 D C 0.295 176.434 176.300 -0.268 0.000 1.101 55 D CA 0.143 53.655 54.000 -0.814 0.000 0.837 55 D CB -0.495 39.792 40.800 -0.854 0.000 0.938 55 D HN 0.246 nan 8.370 nan 0.000 0.508 56 K N 0.861 121.226 120.400 -0.058 0.000 2.234 56 K HA 0.425 4.745 4.320 0.000 0.000 0.277 56 K C -1.240 175.465 176.600 0.174 0.000 1.038 56 K CA -0.630 55.710 56.287 0.089 0.000 0.888 56 K CB 1.420 34.050 32.500 0.217 0.000 1.091 56 K HN -0.174 nan 8.250 nan 0.000 0.467 57 V N 3.252 123.217 119.914 0.085 0.000 2.628 57 V HA 0.277 4.397 4.120 0.000 0.000 0.306 57 V C 0.304 176.429 176.094 0.053 0.000 1.045 57 V CA -0.939 61.422 62.300 0.101 0.000 0.905 57 V CB 1.650 33.490 31.823 0.028 0.000 0.997 57 V HN 0.988 nan 8.190 nan 0.000 0.436 58 T N 1.935 116.538 114.554 0.080 0.000 2.868 58 T HA 0.273 4.623 4.350 0.000 0.000 0.292 58 T C -1.536 173.119 174.700 -0.075 0.000 1.028 58 T CA -1.460 60.635 62.100 -0.009 0.000 1.059 58 T CB 1.243 70.162 68.868 0.084 0.000 0.991 58 T HN 0.463 nan 8.240 nan 0.000 0.531 59 P HA -0.145 nan 4.420 nan 0.000 0.219 59 P C 0.924 178.145 177.300 -0.132 0.000 1.151 59 P CA 1.223 64.160 63.100 -0.271 0.000 0.850 59 P CB -0.044 31.280 31.700 -0.626 0.000 0.784 60 N N -1.990 116.679 118.700 -0.050 0.000 2.314 60 N HA 0.107 4.847 4.740 0.000 0.000 0.200 60 N C 1.212 176.752 175.510 0.049 0.000 1.135 60 N CA 1.004 54.076 53.050 0.036 0.000 0.835 60 N CB 0.195 38.752 38.487 0.117 0.000 0.989 60 N HN 0.175 nan 8.380 nan 0.000 0.478 61 G N 0.253 109.073 108.800 0.034 0.000 2.157 61 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 61 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 61 G C 0.093 175.036 174.900 0.072 0.000 0.979 61 G CA -0.043 45.082 45.100 0.042 0.000 0.650 61 G HN 0.214 nan 8.290 nan 0.000 0.529 62 V N 2.243 122.224 119.914 0.113 0.000 2.572 62 V HA 0.542 4.662 4.120 0.000 0.000 0.291 62 V C 1.247 177.456 176.094 0.191 0.000 1.039 62 V CA 0.763 63.157 62.300 0.156 0.000 1.055 62 V CB 1.153 33.106 31.823 0.216 0.000 0.969 62 V HN 0.774 nan 8.190 nan 0.000 0.482 63 T N 1.837 116.476 114.554 0.142 0.000 2.937 63 T HA 0.409 4.759 4.350 0.000 0.000 0.283 63 T C 0.588 175.312 174.700 0.041 0.000 1.012 63 T CA -0.439 61.731 62.100 0.116 0.000 0.997 63 T CB 1.123 70.008 68.868 0.028 0.000 1.136 63 T HN 0.305 nan 8.240 nan 0.000 0.551 64 F N 0.701 120.468 119.950 -0.305 0.000 2.367 64 F HA 0.092 4.619 4.527 0.000 0.000 0.298 64 F C 1.684 177.285 175.800 -0.331 0.000 1.094 64 F CA 0.928 58.547 58.000 -0.635 0.000 1.409 64 F CB -0.502 38.062 39.000 -0.727 0.000 1.064 64 F HN 0.572 nan 8.300 nan 0.000 0.528 65 D N 0.340 120.628 120.400 -0.186 0.000 2.084 65 D HA -0.168 4.472 4.640 0.000 0.000 0.196 65 D C 2.230 178.424 176.300 -0.177 0.000 0.985 65 D CA 0.890 54.791 54.000 -0.166 0.000 0.826 65 D CB -0.333 40.465 40.800 -0.004 0.000 0.978 65 D HN 0.025 nan 8.370 nan 0.000 0.456 66 K N 0.926 121.270 120.400 -0.092 0.000 2.071 66 K HA -0.175 4.145 4.320 0.000 0.000 0.217 66 K C 2.060 178.608 176.600 -0.087 0.000 1.054 66 K CA 0.932 57.190 56.287 -0.048 0.000 0.937 66 K CB -1.057 31.454 32.500 0.019 0.000 0.719 66 K HN 0.207 nan 8.250 nan 0.000 0.454 67 C N 0.248 119.453 119.300 -0.158 0.000 2.472 67 C HA 0.030 4.490 4.460 0.000 0.000 0.278 67 C C 2.370 177.200 174.990 -0.267 0.000 1.447 67 C CA 0.568 59.505 59.018 -0.136 0.000 1.773 67 C CB -0.982 26.700 27.740 -0.097 0.000 1.793 67 C HN 0.624 nan 8.230 nan 0.000 0.544 68 I N -3.117 117.216 120.570 -0.395 0.000 4.433 68 I HA 0.124 4.294 4.170 0.000 0.000 0.322 68 I C 2.208 178.208 176.117 -0.195 0.000 1.284 68 I CA 0.286 61.376 61.300 -0.350 0.000 1.269 68 I CB -0.768 36.891 38.000 -0.568 0.000 1.219 68 I HN 0.010 nan 8.210 nan 0.000 0.436 69 Q N 2.278 121.975 119.800 -0.172 0.000 2.028 69 Q HA -0.342 3.998 4.340 0.000 0.000 0.215 69 Q C 2.291 178.257 176.000 -0.056 0.000 1.041 69 Q CA 3.878 59.621 55.803 -0.100 0.000 0.897 69 Q CB -1.291 27.406 28.738 -0.068 0.000 1.017 69 Q HN 0.597 nan 8.270 nan 0.000 0.418 70 T N -1.518 113.013 114.554 -0.038 0.000 2.721 70 T HA -0.194 4.156 4.350 0.000 0.000 0.268 70 T C 1.565 176.267 174.700 0.003 0.000 1.038 70 T CA 2.045 64.137 62.100 -0.013 0.000 1.145 70 T CB -0.833 68.032 68.868 -0.005 0.000 0.858 70 T HN 0.561 nan 8.240 nan 0.000 0.459 71 G N -0.353 108.447 108.800 0.001 0.000 2.598 71 G HA2 0.016 3.976 3.960 0.000 0.000 0.215 71 G HA3 0.016 3.976 3.960 0.000 0.000 0.215 71 G C 1.491 176.455 174.900 0.106 0.000 1.131 71 G CA 0.755 45.880 45.100 0.043 0.000 0.785 71 G HN 0.542 nan 8.290 nan 0.000 0.539 72 V N 0.628 120.572 119.914 0.049 0.000 3.235 72 V HA 0.022 4.142 4.120 0.000 0.000 0.259 72 V C 1.736 177.923 176.094 0.154 0.000 1.133 72 V CA 1.204 63.577 62.300 0.122 0.000 1.128 72 V CB 0.247 32.042 31.823 -0.046 0.000 0.757 72 V HN 0.192 nan 8.190 nan 0.000 0.469 73 D N -0.027 120.399 120.400 0.043 0.000 2.327 73 D HA 0.042 4.682 4.640 0.000 0.000 0.205 73 D C 0.585 176.855 176.300 -0.051 0.000 0.989 73 D CA 0.475 54.471 54.000 -0.006 0.000 0.873 73 D CB 0.036 40.828 40.800 -0.013 0.000 0.955 73 D HN 0.364 nan 8.370 nan 0.000 0.515 74 N N 2.013 120.690 118.700 -0.038 0.000 3.044 74 N HA 0.132 4.872 4.740 0.000 0.000 0.254 74 N C -1.931 173.506 175.510 -0.121 0.000 1.253 74 N CA -0.999 52.013 53.050 -0.064 0.000 0.944 74 N CB 1.853 40.334 38.487 -0.010 0.000 1.217 74 N HN 0.085 nan 8.380 nan 0.000 0.498 75 P HA 0.025 nan 4.420 nan 0.000 0.233 75 P C 0.652 177.842 177.300 -0.183 0.000 1.167 75 P CA 0.727 63.526 63.100 -0.502 0.000 0.770 75 P CB 0.922 32.201 31.700 -0.702 0.000 0.837 76 G N -0.640 108.088 108.800 -0.119 0.000 3.039 76 G HA2 0.467 4.427 3.960 0.000 0.000 0.202 76 G HA3 0.467 4.427 3.960 0.000 0.000 0.202 76 G C -1.590 173.286 174.900 -0.040 0.000 1.151 76 G CA -0.238 44.823 45.100 -0.065 0.000 0.836 76 G HN 0.194 nan 8.290 nan 0.000 0.598 77 N N -0.971 117.694 118.700 -0.057 0.000 4.430 77 N HA 0.099 4.839 4.740 0.000 0.000 0.181 77 N C 0.155 175.571 175.510 -0.156 0.000 1.061 77 N CA -0.395 52.622 53.050 -0.055 0.000 1.089 77 N CB 1.414 39.927 38.487 0.044 0.000 1.586 77 N HN 0.405 nan 8.380 nan 0.000 0.881 78 K N 1.445 121.606 120.400 -0.398 0.000 2.211 78 K HA 0.059 4.379 4.320 0.000 0.000 0.203 78 K C 0.266 176.507 176.600 -0.599 0.000 1.050 78 K CA 1.271 57.193 56.287 -0.609 0.000 0.945 78 K CB 0.009 31.930 32.500 -0.965 0.000 0.732 78 K HN 0.353 nan 8.250 nan 0.000 0.451 79 F N -0.614 119.305 119.950 -0.052 0.000 2.537 79 F HA 0.225 4.752 4.527 0.000 0.000 0.232 79 F C 0.848 176.666 175.800 0.030 0.000 1.007 79 F CA -0.949 56.964 58.000 -0.145 0.000 1.042 79 F CB -0.523 38.346 39.000 -0.218 0.000 2.119 79 F HN -0.217 nan 8.300 nan 0.000 0.625 80 Y N -0.062 120.412 120.300 0.291 0.000 2.323 80 Y HA 0.481 5.031 4.550 0.000 0.000 0.331 80 Y C 0.709 176.699 175.900 0.149 0.000 1.092 80 Y CA -0.611 57.594 58.100 0.175 0.000 1.150 80 Y CB 0.810 39.371 38.460 0.168 0.000 1.200 80 Y HN 0.716 nan 8.280 nan 0.000 0.472 81 G N 2.484 111.440 108.800 0.260 0.000 2.787 81 G HA2 -0.268 3.692 3.960 0.000 0.000 0.685 81 G HA3 -0.268 3.692 3.960 0.000 0.000 0.685 81 G C -1.075 173.923 174.900 0.163 0.000 1.437 81 G CA -0.823 44.379 45.100 0.170 0.000 0.872 81 G HN 0.734 nan 8.290 nan 0.000 0.566 82 K N 0.414 120.896 120.400 0.138 0.000 2.298 82 K HA 0.429 4.749 4.320 0.000 0.000 0.280 82 K C 0.395 177.114 176.600 0.198 0.000 1.032 82 K CA -0.581 55.790 56.287 0.140 0.000 0.958 82 K CB 0.347 32.910 32.500 0.105 0.000 0.978 82 K HN 0.342 nan 8.250 nan 0.000 0.472 83 K N 1.867 122.356 120.400 0.147 0.000 2.098 83 K HA 0.147 4.467 4.320 0.000 0.000 0.257 83 K C 0.773 177.445 176.600 0.121 0.000 0.999 83 K CA -0.326 56.040 56.287 0.133 0.000 0.924 83 K CB 1.437 33.996 32.500 0.099 0.000 1.028 83 K HN 0.658 nan 8.250 nan 0.000 0.466 84 T N -0.225 114.387 114.554 0.095 0.000 2.894 84 T HA 0.024 4.374 4.350 0.000 0.000 0.258 84 T C 0.842 175.592 174.700 0.084 0.000 1.043 84 T CA 0.925 63.073 62.100 0.082 0.000 1.141 84 T CB -0.269 68.624 68.868 0.041 0.000 0.873 84 T HN 0.832 nan 8.240 nan 0.000 0.449 85 G N 1.741 110.582 108.800 0.069 0.000 2.273 85 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 85 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 85 G C 0.279 175.215 174.900 0.060 0.000 1.047 85 G CA 0.226 45.363 45.100 0.061 0.000 0.869 85 G HN 1.058 nan 8.290 nan 0.000 0.502 86 C N -2.579 116.760 119.300 0.066 0.000 3.321 86 C HA 0.935 5.395 4.460 0.000 0.000 0.329 86 C C -0.072 174.945 174.990 0.045 0.000 1.394 86 C CA -0.519 58.549 59.018 0.084 0.000 1.291 86 C CB 1.739 29.619 27.740 0.232 0.000 1.606 86 C HN 1.862 nan 8.230 nan 0.000 0.463 87 V N -2.468 117.478 119.914 0.053 0.000 3.147 87 V HA 0.762 4.882 4.120 0.000 0.000 0.306 87 V C -1.008 175.031 176.094 -0.092 0.000 1.209 87 V CA -0.783 61.473 62.300 -0.073 0.000 1.023 87 V CB 1.592 33.419 31.823 0.007 0.000 1.059 87 V HN 0.915 nan 8.190 nan 0.000 0.435 88 F N 1.432 121.420 119.950 0.063 0.000 2.404 88 F HA 0.686 5.213 4.527 0.000 0.000 0.345 88 F C 1.538 177.377 175.800 0.066 0.000 1.110 88 F CA 0.309 58.316 58.000 0.012 0.000 1.130 88 F CB 1.943 40.873 39.000 -0.118 0.000 1.129 88 F HN 0.782 nan 8.300 nan 0.000 0.500 89 G N 1.018 109.994 108.800 0.295 0.000 2.662 89 G HA2 0.067 4.027 3.960 0.000 0.000 0.212 89 G HA3 0.067 4.027 3.960 0.000 0.000 0.212 89 G C -0.167 174.846 174.900 0.189 0.000 1.141 89 G CA 0.427 45.653 45.100 0.210 0.000 0.797 89 G HN 0.669 nan 8.290 nan 0.000 0.531 90 D N -2.071 118.451 120.400 0.204 0.000 2.921 90 D HA 0.083 4.723 4.640 0.000 0.000 0.329 90 D C 0.750 177.074 176.300 0.041 0.000 1.293 90 D CA -0.598 53.493 54.000 0.152 0.000 0.964 90 D CB 0.391 41.332 40.800 0.235 0.000 1.435 90 D HN -0.066 nan 8.370 nan 0.000 0.548 91 E N -1.235 118.909 120.200 -0.093 0.000 2.150 91 E HA -0.158 4.192 4.350 0.000 0.000 0.193 91 E C 0.757 177.116 176.600 -0.402 0.000 0.985 91 E CA 1.086 57.267 56.400 -0.366 0.000 0.814 91 E CB -0.116 29.199 29.700 -0.642 0.000 0.752 91 E HN 0.469 nan 8.360 nan 0.000 0.466 92 Y N -0.449 119.849 120.300 -0.004 0.000 2.466 92 Y HA 0.191 4.741 4.550 0.000 0.000 0.272 92 Y C 2.273 178.165 175.900 -0.014 0.000 1.169 92 Y CA 0.085 58.175 58.100 -0.015 0.000 1.285 92 Y CB 0.324 38.774 38.460 -0.017 0.000 1.078 92 Y HN -0.030 nan 8.280 nan 0.000 0.523 93 S N -0.088 115.718 115.700 0.177 0.000 2.383 93 S HA -0.260 4.210 4.470 0.000 0.000 0.229 93 S C 1.765 176.519 174.600 0.257 0.000 1.030 93 S CA 1.619 59.998 58.200 0.298 0.000 1.002 93 S CB -0.548 62.925 63.200 0.457 0.000 0.829 93 S HN 0.661 nan 8.310 nan 0.000 0.467 94 Y N 2.407 122.665 120.300 -0.070 0.000 2.089 94 Y HA -0.110 4.440 4.550 0.000 0.000 0.282 94 Y C 2.060 177.995 175.900 0.058 0.000 1.139 94 Y CA 1.693 59.744 58.100 -0.082 0.000 1.123 94 Y CB -0.267 37.954 38.460 -0.399 0.000 0.980 94 Y HN 0.227 nan 8.280 nan 0.000 0.493 95 E N -1.100 119.083 120.200 -0.028 0.000 2.511 95 E HA -0.079 4.271 4.350 0.000 0.000 0.196 95 E C 1.846 178.345 176.600 -0.169 0.000 1.066 95 E CA 0.538 56.876 56.400 -0.104 0.000 0.871 95 E CB -0.214 29.543 29.700 0.094 0.000 0.863 95 E HN 0.487 nan 8.360 nan 0.000 0.520 96 C N -0.525 118.596 119.300 -0.299 0.000 2.551 96 C HA 0.046 4.506 4.460 0.000 0.000 0.277 96 C C 0.914 175.377 174.990 -0.879 0.000 1.349 96 C CA -0.032 58.633 59.018 -0.588 0.000 1.750 96 C CB -0.450 26.785 27.740 -0.840 0.000 2.058 96 C HN 0.393 nan 8.230 nan 0.000 0.518 97 Y N 0.286 120.449 120.300 -0.229 0.000 2.517 97 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 97 Y C 1.412 177.220 175.900 -0.154 0.000 0.917 97 Y CA -0.322 57.317 58.100 -0.769 0.000 1.131 97 Y CB -0.234 37.791 38.460 -0.725 0.000 1.175 97 Y HN 0.087 nan 8.280 nan 0.000 0.620 98 K N 1.251 121.611 120.400 -0.067 0.000 2.155 98 K HA -0.163 4.157 4.320 0.000 0.000 0.203 98 K C 1.777 178.441 176.600 0.107 0.000 1.052 98 K CA 1.620 57.811 56.287 -0.160 0.000 0.948 98 K CB 0.269 32.563 32.500 -0.344 0.000 0.728 98 K HN 0.548 nan 8.250 nan 0.000 0.448 99 E N -0.261 120.089 120.200 0.250 0.000 2.110 99 E HA -0.207 4.143 4.350 0.000 0.000 0.193 99 E C 1.718 178.507 176.600 0.315 0.000 0.988 99 E CA 1.132 57.700 56.400 0.280 0.000 0.804 99 E CB -0.174 29.707 29.700 0.300 0.000 0.745 99 E HN 0.410 nan 8.360 nan 0.000 0.458 100 F N 0.229 120.337 119.950 0.264 0.000 2.039 100 F HA -0.139 4.388 4.527 0.000 0.000 0.294 100 F C 1.778 177.668 175.800 0.150 0.000 1.130 100 F CA 1.398 59.509 58.000 0.184 0.000 1.189 100 F CB -0.638 38.456 39.000 0.156 0.000 0.983 100 F HN -0.026 nan 8.300 nan 0.000 0.471 101 F N 1.525 121.557 119.950 0.136 0.000 2.154 101 F HA -0.229 4.298 4.527 0.000 0.000 0.301 101 F C 2.385 178.222 175.800 0.061 0.000 1.087 101 F CA 1.849 59.870 58.000 0.036 0.000 1.274 101 F CB -1.143 38.096 39.000 0.398 0.000 1.009 101 F HN 0.067 nan 8.300 nan 0.000 0.485 102 D N 0.522 121.114 120.400 0.320 0.000 2.127 102 D HA -0.216 4.424 4.640 0.000 0.000 0.190 102 D C 2.096 178.504 176.300 0.180 0.000 1.000 102 D CA 1.624 55.799 54.000 0.292 0.000 0.839 102 D CB -0.383 40.560 40.800 0.237 0.000 0.955 102 D HN 0.294 nan 8.370 nan 0.000 0.446 103 K N -0.038 120.398 120.400 0.060 0.000 2.281 103 K HA -0.097 4.223 4.320 0.000 0.000 0.203 103 K C 2.364 178.957 176.600 -0.012 0.000 1.046 103 K CA 0.751 57.050 56.287 0.020 0.000 0.938 103 K CB -0.162 32.332 32.500 -0.010 0.000 0.737 103 K HN 0.250 nan 8.250 nan 0.000 0.458 104 C N 0.892 120.141 119.300 -0.086 0.000 2.500 104 C HA 0.057 4.517 4.460 0.000 0.000 0.279 104 C C 2.579 177.637 174.990 0.113 0.000 1.288 104 C CA -0.050 58.944 59.018 -0.040 0.000 1.710 104 C CB -0.592 27.084 27.740 -0.108 0.000 2.052 104 C HN 0.376 nan 8.230 nan 0.000 0.488 105 I N 1.146 121.852 120.570 0.227 0.000 2.151 105 I HA -0.266 3.904 4.170 0.000 0.000 0.243 105 I C 2.727 179.066 176.117 0.371 0.000 1.080 105 I CA 1.791 63.318 61.300 0.380 0.000 1.339 105 I CB -0.602 37.671 38.000 0.454 0.000 1.039 105 I HN 0.471 nan 8.210 nan 0.000 0.409 106 E N 0.614 120.991 120.200 0.295 0.000 2.110 106 E HA -0.269 4.081 4.350 0.000 0.000 0.193 106 E C 2.120 178.864 176.600 0.240 0.000 0.988 106 E CA 1.057 57.617 56.400 0.268 0.000 0.804 106 E CB 0.049 29.852 29.700 0.173 0.000 0.745 106 E HN 0.437 nan 8.360 nan 0.000 0.458 107 E N 0.073 120.381 120.200 0.180 0.000 2.152 107 E HA -0.144 4.206 4.350 0.000 0.000 0.192 107 E C 1.992 178.746 176.600 0.256 0.000 0.983 107 E CA 0.677 57.182 56.400 0.175 0.000 0.818 107 E CB 0.110 29.878 29.700 0.114 0.000 0.758 107 E HN 0.311 nan 8.360 nan 0.000 0.467 108 I N -0.079 120.594 120.570 0.173 0.000 2.400 108 I HA -0.155 4.015 4.170 0.000 0.000 0.248 108 I C 1.922 178.067 176.117 0.046 0.000 1.109 108 I CA 0.714 62.062 61.300 0.081 0.000 1.425 108 I CB -0.038 37.748 38.000 -0.357 0.000 1.094 108 I HN 0.124 nan 8.210 nan 0.000 0.425 109 H N -0.970 118.290 119.070 0.315 0.000 2.740 109 H HA 0.157 4.713 4.556 0.000 0.000 0.265 109 H C 0.025 175.567 175.328 0.357 0.000 0.978 109 H CA 0.122 56.321 56.048 0.252 0.000 1.198 109 H CB 0.310 30.178 29.762 0.177 0.000 1.467 109 H HN 0.286 nan 8.280 nan 0.000 0.511 110 H N -1.027 118.231 119.070 0.314 0.000 2.862 110 H HA -0.193 4.363 4.556 0.000 0.000 0.290 110 H C -0.633 174.864 175.328 0.281 0.000 1.211 110 H CA 0.549 56.739 56.048 0.237 0.000 1.140 110 H CB -2.695 27.178 29.762 0.186 0.000 1.341 110 H HN 0.316 nan 8.280 nan 0.000 0.392 111 F N 0.871 120.992 119.950 0.286 0.000 2.482 111 F HA 0.492 5.019 4.527 0.000 0.000 0.331 111 F C -0.005 175.892 175.800 0.162 0.000 1.115 111 F CA -0.799 57.321 58.000 0.201 0.000 0.955 111 F CB 0.971 40.083 39.000 0.187 0.000 1.136 111 F HN -0.084 nan 8.300 nan 0.000 0.452 112 K N 6.523 126.677 120.400 -0.410 0.000 2.139 112 K HA 0.381 4.701 4.320 0.000 0.000 0.243 112 K C -2.060 174.381 176.600 -0.265 0.000 0.983 112 K CA -1.811 54.352 56.287 -0.207 0.000 0.890 112 K CB 1.222 33.633 32.500 -0.150 0.000 1.090 112 K HN 0.332 nan 8.250 nan 0.000 0.445 113 P HA -0.120 nan 4.420 nan 0.000 0.234 113 P C 0.623 177.918 177.300 -0.009 0.000 1.167 113 P CA 1.055 64.189 63.100 0.056 0.000 0.763 113 P CB 0.188 31.948 31.700 0.101 0.000 0.835 114 S N -2.879 112.764 115.700 -0.095 0.000 2.511 114 S HA 0.091 4.561 4.470 0.000 0.000 0.214 114 S C 0.621 175.135 174.600 -0.143 0.000 0.997 114 S CA -0.389 57.763 58.200 -0.080 0.000 0.908 114 S CB -0.366 62.798 63.200 -0.060 0.000 0.803 114 S HN -0.076 nan 8.310 nan 0.000 0.504 115 D N 1.952 122.144 120.400 -0.348 0.000 2.383 115 D HA 0.503 5.143 4.640 0.000 0.000 0.248 115 D C -0.252 175.953 176.300 -0.159 0.000 1.170 115 D CA -0.059 53.672 54.000 -0.449 0.000 0.977 115 D CB 0.872 41.055 40.800 -1.029 0.000 1.120 115 D HN 0.304 nan 8.370 nan 0.000 0.481 116 K N -0.502 119.963 120.400 0.108 0.000 2.482 116 K HA 0.309 4.629 4.320 0.000 0.000 0.257 116 K C -1.358 175.499 176.600 0.429 0.000 0.969 116 K CA -0.733 55.741 56.287 0.311 0.000 0.842 116 K CB 1.659 34.242 32.500 0.137 0.000 1.359 116 K HN 0.417 nan 8.250 nan 0.000 0.441 117 H N 2.535 121.716 119.070 0.186 0.000 2.473 117 H HA 0.399 4.955 4.556 0.000 0.000 0.327 117 H C -2.180 173.180 175.328 0.053 0.000 1.105 117 H CA -1.604 54.485 56.048 0.067 0.000 1.280 117 H CB 1.081 30.778 29.762 -0.109 0.000 1.450 117 H HN 0.358 nan 8.280 nan 0.000 0.492 118 P HA 0.146 nan 4.420 nan 0.000 0.272 118 P C -0.645 176.462 177.300 -0.321 0.000 1.230 118 P CA -0.485 62.425 63.100 -0.316 0.000 0.788 118 P CB 0.572 32.127 31.700 -0.241 0.000 0.949 119 A N 3.235 125.982 122.820 -0.120 0.000 2.507 119 A HA 0.286 4.606 4.320 0.000 0.000 0.235 119 A C -1.864 175.702 177.584 -0.031 0.000 1.070 119 A CA -0.738 51.272 52.037 -0.045 0.000 0.768 119 A CB -1.728 17.265 19.000 -0.012 0.000 1.011 119 A HN 0.435 nan 8.150 nan 0.000 0.502 120 P HA 0.179 nan 4.420 nan 0.000 0.266 120 P C -0.855 176.491 177.300 0.077 0.000 1.193 120 P CA 0.505 63.659 63.100 0.091 0.000 0.770 120 P CB 0.396 32.163 31.700 0.112 0.000 0.836 121 D N 1.908 122.378 120.400 0.116 0.000 2.386 121 D HA 0.216 4.856 4.640 0.000 0.000 0.247 121 D C -0.230 176.190 176.300 0.201 0.000 1.336 121 D CA -0.217 53.856 54.000 0.122 0.000 0.976 121 D CB 0.209 41.071 40.800 0.103 0.000 1.257 121 D HN 0.135 nan 8.370 nan 0.000 0.570 122 L N 1.625 122.941 121.223 0.155 0.000 2.808 122 L HA 0.279 4.619 4.340 0.000 0.000 0.246 122 L C 0.609 177.484 176.870 0.008 0.000 1.153 122 L CA -0.210 54.720 54.840 0.150 0.000 0.956 122 L CB 0.503 42.621 42.059 0.098 0.000 1.270 122 L HN 0.293 nan 8.230 nan 0.000 0.528 123 D N 1.091 121.511 120.400 0.034 0.000 2.398 123 D HA -0.046 4.594 4.640 0.000 0.000 0.250 123 D C 1.407 177.665 176.300 -0.070 0.000 1.287 123 D CA 0.036 54.003 54.000 -0.054 0.000 0.992 123 D CB 0.580 41.356 40.800 -0.039 0.000 1.071 123 D HN 0.434 nan 8.370 nan 0.000 0.514 124 H N 1.584 120.513 119.070 -0.235 0.000 2.518 124 H HA -0.012 4.544 4.556 0.000 0.000 0.289 124 H C 1.117 176.468 175.328 0.037 0.000 1.051 124 H CA 0.747 56.682 56.048 -0.189 0.000 1.280 124 H CB 0.098 29.544 29.762 -0.526 0.000 1.380 124 H HN 0.171 nan 8.280 nan 0.000 0.566 125 N N 0.898 119.296 118.700 -0.502 0.000 2.381 125 N HA -0.100 4.640 4.740 0.000 0.000 0.182 125 N C 1.099 176.559 175.510 -0.083 0.000 1.025 125 N CA 0.917 53.785 53.050 -0.303 0.000 0.888 125 N CB 0.054 38.345 38.487 -0.327 0.000 0.965 125 N HN 0.519 nan 8.380 nan 0.000 0.438 126 K N 0.417 120.802 120.400 -0.025 0.000 2.400 126 K HA 0.056 4.377 4.320 0.000 0.000 0.194 126 K C 0.625 177.256 176.600 0.052 0.000 1.033 126 K CA -0.293 56.004 56.287 0.016 0.000 1.021 126 K CB -0.212 32.305 32.500 0.029 0.000 0.808 126 K HN 0.093 nan 8.250 nan 0.000 0.505 127 L N 2.234 123.517 121.223 0.100 0.000 2.513 127 L HA -0.032 4.308 4.340 0.000 0.000 0.272 127 L C -0.481 176.417 176.870 0.047 0.000 1.187 127 L CA 0.208 55.109 54.840 0.102 0.000 0.895 127 L CB 0.572 42.741 42.059 0.183 0.000 1.147 127 L HN -0.217 nan 8.230 nan 0.000 0.483 128 V N 7.176 127.105 119.914 0.024 0.000 2.364 128 V HA 0.731 4.851 4.120 0.000 0.000 0.272 128 V C 0.885 176.966 176.094 -0.021 0.000 1.036 128 V CA 0.362 62.663 62.300 0.003 0.000 0.880 128 V CB -0.027 31.800 31.823 0.006 0.000 0.991 128 V HN 1.189 nan 8.190 nan 0.000 0.460 129 G N 4.215 112.986 108.800 -0.048 0.000 2.553 129 G HA2 0.279 4.239 3.960 0.000 0.000 0.242 129 G HA3 0.279 4.239 3.960 0.000 0.000 0.242 129 G C 0.782 175.570 174.900 -0.186 0.000 1.277 129 G CA -0.014 45.017 45.100 -0.116 0.000 0.910 129 G HN 2.177 nan 8.290 nan 0.000 0.576 130 G N -3.310 105.235 108.800 -0.424 0.000 2.179 130 G HA2 0.148 4.108 3.960 0.000 0.000 0.220 130 G HA3 0.148 4.108 3.960 0.000 0.000 0.220 130 G C 0.234 174.727 174.900 -0.678 0.000 0.990 130 G CA 0.856 45.625 45.100 -0.552 0.000 0.646 130 G HN 2.011 nan 8.290 nan 0.000 0.517 131 V N 1.804 121.352 119.914 -0.609 0.000 2.293 131 V HA 0.662 4.782 4.120 0.000 0.000 0.275 131 V C 0.140 176.023 176.094 -0.352 0.000 1.021 131 V CA -0.809 61.271 62.300 -0.368 0.000 0.815 131 V CB 0.320 32.056 31.823 -0.145 0.000 1.025 131 V HN 0.241 nan 8.190 nan 0.000 0.448 132 F N 1.147 121.132 119.950 0.057 0.000 2.411 132 F HA 0.477 5.004 4.527 0.000 0.000 0.324 132 F C 1.059 176.914 175.800 0.092 0.000 1.086 132 F CA -0.848 57.194 58.000 0.070 0.000 1.028 132 F CB 0.896 39.941 39.000 0.075 0.000 1.284 132 F HN 0.360 nan 8.300 nan 0.000 0.501 133 E N 0.485 120.896 120.200 0.352 0.000 2.373 133 E HA -0.023 4.327 4.350 0.000 0.000 0.267 133 E C -0.105 176.641 176.600 0.243 0.000 1.032 133 E CA -0.172 56.391 56.400 0.273 0.000 0.889 133 E CB 0.665 30.570 29.700 0.341 0.000 0.984 133 E HN 0.532 nan 8.360 nan 0.000 0.425 134 D N 1.899 122.388 120.400 0.148 0.000 2.144 134 D HA -0.165 4.475 4.640 0.000 0.000 0.199 134 D C 1.597 177.918 176.300 0.035 0.000 0.984 134 D CA 1.148 55.205 54.000 0.095 0.000 0.834 134 D CB 0.099 40.937 40.800 0.062 0.000 0.955 134 D HN 0.340 nan 8.370 nan 0.000 0.465 135 K N -0.917 119.462 120.400 -0.036 0.000 2.160 135 K HA -0.202 4.118 4.320 0.000 0.000 0.206 135 K C 1.194 177.539 176.600 -0.424 0.000 1.047 135 K CA 1.306 57.424 56.287 -0.280 0.000 0.930 135 K CB 0.033 32.250 32.500 -0.471 0.000 0.720 135 K HN 0.289 nan 8.250 nan 0.000 0.450 136 Y N -1.046 119.289 120.300 0.057 0.000 2.594 136 Y HA 0.152 4.702 4.550 0.000 0.000 0.283 136 Y C 0.458 176.375 175.900 0.028 0.000 1.140 136 Y CA -0.509 57.614 58.100 0.038 0.000 1.261 136 Y CB 0.662 39.133 38.460 0.019 0.000 1.358 136 Y HN -0.302 nan 8.280 nan 0.000 0.513 137 V N 3.205 123.235 119.914 0.193 0.000 2.348 137 V HA 0.155 4.275 4.120 0.000 0.000 0.270 137 V C 0.401 176.570 176.094 0.125 0.000 1.037 137 V CA -0.616 61.758 62.300 0.122 0.000 0.872 137 V CB 1.196 33.086 31.823 0.112 0.000 1.002 137 V HN 0.231 nan 8.190 nan 0.000 0.464 138 K N 2.564 123.036 120.400 0.120 0.000 2.323 138 K HA 0.183 4.503 4.320 0.000 0.000 0.197 138 K C 0.713 177.379 176.600 0.110 0.000 1.043 138 K CA 0.624 56.979 56.287 0.113 0.000 0.997 138 K CB 0.459 33.029 32.500 0.117 0.000 0.807 138 K HN 0.799 nan 8.250 nan 0.000 0.497 139 S N -1.048 114.706 115.700 0.090 0.000 2.578 139 S HA 0.442 4.912 4.470 0.000 0.000 0.272 139 S C -1.015 173.559 174.600 -0.042 0.000 1.145 139 S CA -1.115 57.097 58.200 0.019 0.000 0.835 139 S CB 1.023 64.205 63.200 -0.030 0.000 1.104 139 S HN 0.086 nan 8.310 nan 0.000 0.458 140 C N 1.375 120.664 119.300 -0.018 0.000 2.634 140 C HA 0.980 5.441 4.460 0.000 0.000 0.313 140 C C -0.275 174.694 174.990 -0.035 0.000 1.198 140 C CA -0.616 58.396 59.018 -0.010 0.000 1.605 140 C CB 1.640 29.432 27.740 0.086 0.000 2.196 140 C HN 1.097 nan 8.230 nan 0.000 0.486 141 R N 1.825 122.290 120.500 -0.058 0.000 2.563 141 R HA 0.673 5.013 4.340 0.000 0.000 0.262 141 R C -2.259 173.991 176.300 -0.085 0.000 1.128 141 R CA -0.386 55.682 56.100 -0.053 0.000 0.969 141 R CB 0.928 31.166 30.300 -0.104 0.000 1.251 141 R HN 0.845 nan 8.270 nan 0.000 0.442 142 I N 4.175 124.695 120.570 -0.082 0.000 2.474 142 I HA 0.559 4.729 4.170 0.000 0.000 0.294 142 I C -0.202 175.818 176.117 -0.162 0.000 1.005 142 I CA -0.888 60.270 61.300 -0.237 0.000 1.113 142 I CB 1.843 39.547 38.000 -0.492 0.000 1.289 142 I HN 0.543 nan 8.210 nan 0.000 0.436 143 R N 5.626 126.018 120.500 -0.181 0.000 2.808 143 R HA 0.841 5.181 4.340 0.000 0.000 0.272 143 R C -1.793 174.525 176.300 0.031 0.000 0.995 143 R CA -0.391 55.688 56.100 -0.035 0.000 0.917 143 R CB 2.182 32.395 30.300 -0.145 0.000 1.217 143 R HN 0.876 nan 8.270 nan 0.000 0.471 144 C N -0.160 119.209 119.300 0.114 0.000 3.082 144 C HA 0.859 5.319 4.460 0.000 0.000 0.324 144 C C 0.043 175.025 174.990 -0.014 0.000 1.210 144 C CA -0.352 58.717 59.018 0.084 0.000 1.366 144 C CB 1.286 29.169 27.740 0.238 0.000 1.756 144 C HN 0.950 nan 8.230 nan 0.000 0.485 145 G N 2.131 110.907 108.800 -0.039 0.000 2.437 145 G HA2 0.815 4.775 3.960 0.000 0.000 0.319 145 G HA3 0.815 4.775 3.960 0.000 0.000 0.319 145 G C -1.081 173.760 174.900 -0.098 0.000 1.158 145 G CA -0.482 44.586 45.100 -0.053 0.000 0.899 145 G HN 0.911 nan 8.290 nan 0.000 0.502 146 R N -0.344 120.107 120.500 -0.081 0.000 2.594 146 R HA 0.576 4.916 4.340 0.000 0.000 0.265 146 R C -1.242 175.057 176.300 -0.001 0.000 1.070 146 R CA -0.708 55.337 56.100 -0.092 0.000 0.909 146 R CB 1.765 31.965 30.300 -0.166 0.000 1.243 146 R HN 0.546 nan 8.270 nan 0.000 0.455 147 S N 0.184 115.916 115.700 0.053 0.000 2.599 147 S HA 0.542 5.012 4.470 0.000 0.000 0.294 147 S C -0.754 173.987 174.600 0.235 0.000 1.094 147 S CA -0.646 57.642 58.200 0.148 0.000 0.931 147 S CB 2.544 65.722 63.200 -0.038 0.000 1.093 147 S HN 0.229 nan 8.310 nan 0.000 0.488 148 V N 3.359 123.525 119.914 0.420 0.000 2.334 148 V HA 0.271 4.391 4.120 0.000 0.000 0.267 148 V C 0.507 176.669 176.094 0.113 0.000 1.040 148 V CA -0.618 61.766 62.300 0.140 0.000 0.866 148 V CB 0.594 32.380 31.823 -0.063 0.000 1.019 148 V HN 0.833 nan 8.190 nan 0.000 0.468 149 K N 4.092 124.538 120.400 0.077 0.000 2.542 149 K HA 0.204 4.524 4.320 0.000 0.000 0.276 149 K C 1.194 177.816 176.600 0.036 0.000 0.963 149 K CA 1.070 57.378 56.287 0.035 0.000 0.975 149 K CB 0.151 32.658 32.500 0.013 0.000 0.901 149 K HN 1.009 nan 8.250 nan 0.000 0.506 150 G N 0.499 109.314 108.800 0.025 0.000 2.179 150 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 150 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 150 G C -0.276 174.663 174.900 0.065 0.000 0.977 150 G CA 0.165 45.295 45.100 0.050 0.000 0.641 150 G HN 0.576 nan 8.290 nan 0.000 0.533 151 V N 0.037 119.993 119.914 0.070 0.000 2.962 151 V HA 0.583 4.703 4.120 0.000 0.000 0.313 151 V C 0.833 177.019 176.094 0.154 0.000 1.099 151 V CA -0.623 61.725 62.300 0.080 0.000 0.971 151 V CB 2.024 33.843 31.823 -0.007 0.000 1.028 151 V HN 0.423 nan 8.190 nan 0.000 0.430 152 C N 3.858 123.252 119.300 0.156 0.000 2.679 152 C HA 0.296 4.756 4.460 0.000 0.000 0.417 152 C C 0.600 175.739 174.990 0.249 0.000 1.302 152 C CA -0.431 58.694 59.018 0.179 0.000 1.973 152 C CB -0.635 27.193 27.740 0.147 0.000 2.715 152 C HN 0.631 nan 8.230 nan 0.000 0.628 153 L N 5.062 126.375 121.223 0.151 0.000 2.452 153 L HA 0.183 4.523 4.340 0.000 0.000 0.267 153 L C -1.187 175.731 176.870 0.080 0.000 1.188 153 L CA -1.081 53.775 54.840 0.026 0.000 0.821 153 L CB 0.328 42.388 42.059 0.002 0.000 1.102 153 L HN 0.475 nan 8.230 nan 0.000 0.470 154 P HA -0.159 nan 4.420 nan 0.000 0.217 154 P C -1.490 175.861 177.300 0.085 0.000 1.148 154 P CA 1.333 64.482 63.100 0.082 0.000 0.834 154 P CB -0.711 31.011 31.700 0.037 0.000 0.783 155 P HA -0.081 nan 4.420 nan 0.000 0.222 155 P C 0.712 178.060 177.300 0.080 0.000 1.147 155 P CA 1.906 65.048 63.100 0.070 0.000 0.790 155 P CB -0.159 31.580 31.700 0.065 0.000 0.780 156 A N -1.018 121.858 122.820 0.093 0.000 2.600 156 A HA 0.280 4.600 4.320 0.000 0.000 0.252 156 A C 1.085 178.728 177.584 0.099 0.000 1.200 156 A CA -0.317 51.777 52.037 0.094 0.000 0.981 156 A CB -0.602 18.459 19.000 0.103 0.000 1.207 156 A HN 0.162 nan 8.150 nan 0.000 0.577 157 M N 1.461 121.129 119.600 0.113 0.000 2.238 157 M HA 0.418 4.898 4.480 0.000 0.000 0.350 157 M C 0.299 176.651 176.300 0.086 0.000 1.321 157 M CA 0.218 55.586 55.300 0.113 0.000 1.097 157 M CB 0.233 32.924 32.600 0.153 0.000 1.713 157 M HN 0.323 nan 8.290 nan 0.000 0.455 158 S N 3.455 119.197 115.700 0.070 0.000 2.593 158 S HA 0.258 4.728 4.470 0.000 0.000 0.269 158 S C 0.903 175.531 174.600 0.047 0.000 1.334 158 S CA -0.589 57.644 58.200 0.055 0.000 1.015 158 S CB 1.267 64.494 63.200 0.046 0.000 0.912 158 S HN 0.929 nan 8.310 nan 0.000 0.541 159 R N 0.973 121.498 120.500 0.042 0.000 2.133 159 R HA -0.180 4.160 4.340 0.000 0.000 0.247 159 R C 2.545 178.858 176.300 0.021 0.000 1.151 159 R CA 1.640 57.760 56.100 0.033 0.000 0.971 159 R CB -1.072 29.246 30.300 0.031 0.000 0.866 159 R HN 0.861 nan 8.270 nan 0.000 0.447 160 A N 0.926 123.758 122.820 0.019 0.000 1.933 160 A HA -0.192 4.128 4.320 0.000 0.000 0.218 160 A C 1.848 179.432 177.584 0.001 0.000 1.175 160 A CA 1.392 53.435 52.037 0.010 0.000 0.628 160 A CB -0.248 18.761 19.000 0.014 0.000 0.814 160 A HN 0.357 nan 8.150 nan 0.000 0.444 161 E N -0.851 119.353 120.200 0.006 0.000 2.046 161 E HA -0.137 4.213 4.350 0.000 0.000 0.190 161 E C 2.316 178.892 176.600 -0.040 0.000 0.982 161 E CA 0.833 57.226 56.400 -0.012 0.000 0.800 161 E CB -0.168 29.542 29.700 0.017 0.000 0.756 161 E HN 0.531 nan 8.360 nan 0.000 0.449 162 R N 0.972 121.468 120.500 -0.007 0.000 2.105 162 R HA -0.116 4.224 4.340 0.000 0.000 0.239 162 R C 2.225 178.507 176.300 -0.031 0.000 1.135 162 R CA 1.286 57.381 56.100 -0.009 0.000 0.967 162 R CB 0.053 30.368 30.300 0.026 0.000 0.861 162 R HN 0.023 nan 8.270 nan 0.000 0.442 163 R N -0.142 120.345 120.500 -0.022 0.000 2.090 163 R HA -0.107 4.233 4.340 0.000 0.000 0.228 163 R C 2.226 178.497 176.300 -0.048 0.000 1.110 163 R CA 0.964 57.050 56.100 -0.024 0.000 0.973 163 R CB -0.260 30.034 30.300 -0.010 0.000 0.869 163 R HN 0.155 nan 8.270 nan 0.000 0.440 164 L N 0.308 121.497 121.223 -0.057 0.000 2.072 164 L HA -0.080 4.260 4.340 0.000 0.000 0.205 164 L C 1.860 178.649 176.870 -0.135 0.000 1.079 164 L CA 1.540 56.334 54.840 -0.076 0.000 0.752 164 L CB -0.194 41.831 42.059 -0.057 0.000 0.906 164 L HN -0.105 nan 8.230 nan 0.000 0.436 165 V N -0.136 119.675 119.914 -0.172 0.000 2.626 165 V HA -0.241 3.879 4.120 0.000 0.000 0.252 165 V C 2.559 178.529 176.094 -0.207 0.000 1.067 165 V CA 1.797 63.947 62.300 -0.250 0.000 1.081 165 V CB -0.552 31.037 31.823 -0.390 0.000 0.686 165 V HN 0.601 nan 8.190 nan 0.000 0.468 166 E N -0.104 120.008 120.200 -0.147 0.000 2.072 166 E HA -0.199 4.151 4.350 0.000 0.000 0.190 166 E C 2.349 178.830 176.600 -0.198 0.000 0.982 166 E CA 0.753 57.064 56.400 -0.148 0.000 0.803 166 E CB 0.003 29.676 29.700 -0.045 0.000 0.755 166 E HN 0.297 nan 8.360 nan 0.000 0.453 167 K N 0.661 120.974 120.400 -0.144 0.000 1.978 167 K HA -0.133 4.187 4.320 0.000 0.000 0.214 167 K C 2.151 178.641 176.600 -0.183 0.000 1.049 167 K CA 1.363 57.574 56.287 -0.127 0.000 0.939 167 K CB -0.727 31.723 32.500 -0.084 0.000 0.721 167 K HN 0.093 nan 8.250 nan 0.000 0.441 168 V N 1.059 120.833 119.914 -0.234 0.000 2.282 168 V HA -0.242 3.878 4.120 0.000 0.000 0.249 168 V C 2.521 178.416 176.094 -0.332 0.000 1.057 168 V CA 1.818 63.909 62.300 -0.349 0.000 1.032 168 V CB -0.381 31.067 31.823 -0.625 0.000 0.645 168 V HN 0.077 nan 8.190 nan 0.000 0.447 169 V N 0.743 120.462 119.914 -0.326 0.000 2.548 169 V HA -0.155 3.965 4.120 0.000 0.000 0.249 169 V C 2.552 178.435 176.094 -0.352 0.000 1.055 169 V CA 1.841 63.953 62.300 -0.313 0.000 1.065 169 V CB -0.532 31.127 31.823 -0.273 0.000 0.681 169 V HN 0.752 nan 8.190 nan 0.000 0.462 170 S N -0.217 115.237 115.700 -0.411 0.000 2.387 170 S HA -0.170 4.301 4.470 0.000 0.000 0.226 170 S C 1.547 176.035 174.600 -0.187 0.000 1.026 170 S CA 1.160 59.110 58.200 -0.416 0.000 0.972 170 S CB -0.388 62.483 63.200 -0.549 0.000 0.814 170 S HN 0.504 nan 8.310 nan 0.000 0.477 171 D N 2.913 123.216 120.400 -0.162 0.000 2.137 171 D HA -0.003 4.637 4.640 0.000 0.000 0.193 171 D C 2.351 178.599 176.300 -0.087 0.000 0.993 171 D CA 1.897 55.842 54.000 -0.091 0.000 0.846 171 D CB -0.879 39.874 40.800 -0.078 0.000 0.990 171 D HN 0.475 nan 8.370 nan 0.000 0.448 172 A N 0.238 122.990 122.820 -0.114 0.000 1.986 172 A HA -0.160 4.160 4.320 0.000 0.000 0.220 172 A C 2.301 179.801 177.584 -0.139 0.000 1.171 172 A CA 1.107 53.083 52.037 -0.101 0.000 0.640 172 A CB -0.879 18.061 19.000 -0.099 0.000 0.811 172 A HN 0.292 nan 8.150 nan 0.000 0.451 173 L N -0.749 120.339 121.223 -0.226 0.000 2.362 173 L HA -0.083 4.257 4.340 0.000 0.000 0.219 173 L C 2.542 179.364 176.870 -0.081 0.000 1.134 173 L CA 0.567 55.192 54.840 -0.358 0.000 0.807 173 L CB -0.501 41.079 42.059 -0.799 0.000 0.927 173 L HN 0.490 nan 8.230 nan 0.000 0.447 174 G N -0.344 108.459 108.800 0.005 0.000 2.509 174 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 174 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 174 G C 1.464 176.396 174.900 0.053 0.000 1.124 174 G CA 0.566 45.713 45.100 0.078 0.000 0.776 174 G HN 0.486 nan 8.290 nan 0.000 0.547 175 G N -0.031 108.774 108.800 0.007 0.000 2.920 175 G HA2 0.278 4.238 3.960 0.000 0.000 0.208 175 G HA3 0.278 4.238 3.960 0.000 0.000 0.208 175 G C 0.581 175.491 174.900 0.017 0.000 1.159 175 G CA -0.410 44.693 45.100 0.004 0.000 0.784 175 G HN 0.366 nan 8.290 nan 0.000 0.535 176 L N 0.665 121.918 121.223 0.050 0.000 2.395 176 L HA 0.438 4.778 4.340 0.000 0.000 0.269 176 L C 0.196 177.135 176.870 0.114 0.000 1.133 176 L CA -0.364 54.527 54.840 0.085 0.000 0.812 176 L CB 1.226 43.380 42.059 0.158 0.000 1.125 176 L HN -0.082 nan 8.230 nan 0.000 0.452 177 K N 0.921 121.370 120.400 0.081 0.000 2.409 177 K HA 0.656 4.976 4.320 0.000 0.000 0.252 177 K C 0.315 176.948 176.600 0.056 0.000 1.036 177 K CA -0.012 56.312 56.287 0.062 0.000 0.871 177 K CB 1.340 33.857 32.500 0.029 0.000 1.374 177 K HN 0.681 nan 8.250 nan 0.000 0.459 178 G N 1.855 110.678 108.800 0.039 0.000 2.596 178 G HA2 -0.368 3.592 3.960 0.000 0.000 0.304 178 G HA3 -0.368 3.592 3.960 0.000 0.000 0.304 178 G C 0.350 175.272 174.900 0.038 0.000 1.189 178 G CA 0.997 46.113 45.100 0.027 0.000 0.986 178 G HN 0.763 nan 8.290 nan 0.000 0.548 179 D N 1.034 121.449 120.400 0.026 0.000 2.340 179 D HA 0.161 4.801 4.640 0.000 0.000 0.220 179 D C 2.082 178.425 176.300 0.071 0.000 1.039 179 D CA 0.684 54.705 54.000 0.036 0.000 0.866 179 D CB -0.084 40.725 40.800 0.015 0.000 0.913 179 D HN 0.504 nan 8.370 nan 0.000 0.523 180 L N -0.152 121.125 121.223 0.090 0.000 2.693 180 L HA 0.398 4.738 4.340 0.000 0.000 0.235 180 L C 0.945 178.059 176.870 0.406 0.000 1.127 180 L CA -0.423 54.547 54.840 0.216 0.000 0.914 180 L CB 0.211 42.294 42.059 0.040 0.000 1.193 180 L HN -0.039 nan 8.230 nan 0.000 0.502 181 A N 0.502 123.465 122.820 0.238 0.000 2.440 181 A HA 0.598 4.918 4.320 0.000 0.000 0.251 181 A C 0.498 178.151 177.584 0.115 0.000 1.089 181 A CA 0.616 52.792 52.037 0.233 0.000 0.779 181 A CB 0.232 19.301 19.000 0.116 0.000 1.022 181 A HN 0.303 nan 8.150 nan 0.000 0.492 182 G N 0.691 109.536 108.800 0.074 0.000 2.554 182 G HA2 0.519 4.479 3.960 0.000 0.000 0.306 182 G HA3 0.519 4.479 3.960 0.000 0.000 0.306 182 G C -1.173 173.449 174.900 -0.464 0.000 1.320 182 G CA -0.564 44.257 45.100 -0.466 0.000 0.800 182 G HN 0.820 nan 8.290 nan 0.000 0.481 183 K N -1.187 118.724 120.400 -0.814 0.000 2.295 183 K HA 0.641 4.961 4.320 0.000 0.000 0.239 183 K C -1.747 174.352 176.600 -0.836 0.000 0.991 183 K CA -0.923 54.939 56.287 -0.707 0.000 0.845 183 K CB 2.115 34.106 32.500 -0.848 0.000 1.197 183 K HN 0.501 nan 8.250 nan 0.000 0.441 184 Y N 2.431 122.411 120.300 -0.534 0.000 2.356 184 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 184 Y C -1.769 173.914 175.900 -0.362 0.000 0.958 184 Y CA -0.702 57.265 58.100 -0.221 0.000 1.196 184 Y CB 0.559 39.099 38.460 0.134 0.000 1.137 184 Y HN 0.435 nan 8.280 nan 0.000 0.485 185 Y N 8.373 128.327 120.300 -0.577 0.000 2.594 185 Y HA 0.353 4.903 4.550 0.000 0.000 0.342 185 Y C -2.062 173.425 175.900 -0.688 0.000 1.010 185 Y CA -2.831 54.963 58.100 -0.509 0.000 1.270 185 Y CB 0.056 38.331 38.460 -0.308 0.000 1.125 185 Y HN 0.514 nan 8.280 nan 0.000 0.513 186 P HA -0.054 nan 4.420 nan 0.000 0.269 186 P C 0.473 177.652 177.300 -0.201 0.000 1.215 186 P CA -0.163 62.690 63.100 -0.412 0.000 0.780 186 P CB 1.681 33.271 31.700 -0.183 0.000 0.898 187 L N 2.269 123.396 121.223 -0.159 0.000 2.270 187 L HA -0.067 4.273 4.340 0.000 0.000 0.210 187 L C 2.600 179.401 176.870 -0.116 0.000 1.104 187 L CA 2.033 56.783 54.840 -0.150 0.000 0.804 187 L CB -1.312 40.626 42.059 -0.203 0.000 0.937 187 L HN 0.493 nan 8.230 nan 0.000 0.450 188 T N -4.570 109.921 114.554 -0.105 0.000 2.881 188 T HA -0.150 4.200 4.350 0.000 0.000 0.270 188 T C 1.428 176.100 174.700 -0.046 0.000 1.068 188 T CA 1.510 63.569 62.100 -0.068 0.000 1.131 188 T CB -0.682 68.155 68.868 -0.052 0.000 0.871 188 T HN 0.425 nan 8.240 nan 0.000 0.479 189 T N -1.448 113.075 114.554 -0.052 0.000 3.174 189 T HA 0.461 4.811 4.350 0.000 0.000 0.269 189 T C 0.172 174.850 174.700 -0.036 0.000 1.017 189 T CA -0.735 61.343 62.100 -0.036 0.000 0.899 189 T CB -0.308 68.542 68.868 -0.030 0.000 1.077 189 T HN 0.456 nan 8.240 nan 0.000 0.552 190 M N 3.733 123.303 119.600 -0.051 0.000 2.180 190 M HA 0.381 4.861 4.480 0.000 0.000 0.350 190 M C -0.238 176.032 176.300 -0.050 0.000 1.125 190 M CA -0.849 54.415 55.300 -0.059 0.000 1.031 190 M CB 1.207 33.754 32.600 -0.088 0.000 1.623 190 M HN 0.274 nan 8.290 nan 0.000 0.451 191 N N 3.509 122.180 118.700 -0.047 0.000 2.399 191 N HA -0.058 4.682 4.740 0.000 0.000 0.250 191 N C 0.242 175.730 175.510 -0.036 0.000 1.272 191 N CA 0.244 53.273 53.050 -0.035 0.000 0.928 191 N CB 0.789 39.257 38.487 -0.032 0.000 1.158 191 N HN 0.946 nan 8.380 nan 0.000 0.463 192 E N 1.155 121.342 120.200 -0.023 0.000 2.085 192 E HA -0.221 4.129 4.350 0.000 0.000 0.194 192 E C 1.152 177.735 176.600 -0.029 0.000 0.994 192 E CA 1.462 57.852 56.400 -0.018 0.000 0.801 192 E CB 0.098 29.794 29.700 -0.008 0.000 0.743 192 E HN 0.688 nan 8.360 nan 0.000 0.453 193 K N 0.111 120.491 120.400 -0.032 0.000 2.167 193 K HA -0.075 4.245 4.320 0.000 0.000 0.203 193 K C 1.785 178.357 176.600 -0.047 0.000 1.052 193 K CA 1.200 57.465 56.287 -0.036 0.000 0.956 193 K CB 0.138 32.619 32.500 -0.031 0.000 0.735 193 K HN 0.160 nan 8.250 nan 0.000 0.451 194 D N 0.859 121.224 120.400 -0.059 0.000 2.084 194 D HA -0.194 4.446 4.640 0.000 0.000 0.196 194 D C 1.888 178.138 176.300 -0.083 0.000 0.985 194 D CA 1.057 55.010 54.000 -0.079 0.000 0.826 194 D CB -0.184 40.554 40.800 -0.102 0.000 0.978 194 D HN 0.201 nan 8.370 nan 0.000 0.456 195 Q N 0.844 120.594 119.800 -0.084 0.000 1.978 195 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 195 Q C 1.957 177.911 176.000 -0.076 0.000 1.013 195 Q CA 2.103 57.851 55.803 -0.092 0.000 0.869 195 Q CB -0.034 28.662 28.738 -0.070 0.000 0.953 195 Q HN 0.304 nan 8.270 nan 0.000 0.415 196 E N -0.351 119.815 120.200 -0.056 0.000 2.130 196 E HA -0.299 4.051 4.350 0.000 0.000 0.196 196 E C 2.065 178.634 176.600 -0.052 0.000 0.998 196 E CA 1.381 57.751 56.400 -0.050 0.000 0.806 196 E CB -0.128 29.548 29.700 -0.040 0.000 0.738 196 E HN 0.364 nan 8.360 nan 0.000 0.459 197 Q N 0.862 120.634 119.800 -0.047 0.000 2.119 197 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 197 Q C 1.975 177.969 176.000 -0.010 0.000 0.972 197 Q CA 1.071 56.852 55.803 -0.036 0.000 0.847 197 Q CB -0.030 28.688 28.738 -0.032 0.000 0.903 197 Q HN 0.293 nan 8.270 nan 0.000 0.433 198 L N -0.354 120.863 121.223 -0.009 0.000 2.156 198 L HA -0.086 4.254 4.340 0.000 0.000 0.208 198 L C 2.117 179.012 176.870 0.042 0.000 1.095 198 L CA 0.779 55.656 54.840 0.061 0.000 0.770 198 L CB -0.308 41.740 42.059 -0.019 0.000 0.914 198 L HN 0.324 nan 8.230 nan 0.000 0.439 199 I N -0.908 119.639 120.570 -0.039 0.000 2.286 199 I HA -0.189 3.981 4.170 0.000 0.000 0.245 199 I C 2.528 178.589 176.117 -0.094 0.000 1.104 199 I CA 0.727 61.998 61.300 -0.049 0.000 1.397 199 I CB -0.296 37.669 38.000 -0.059 0.000 1.072 199 I HN 0.218 nan 8.210 nan 0.000 0.417 200 E N 1.013 121.141 120.200 -0.119 0.000 2.160 200 E HA -0.227 4.123 4.350 0.000 0.000 0.195 200 E C 1.125 177.483 176.600 -0.404 0.000 0.991 200 E CA 1.306 57.587 56.400 -0.197 0.000 0.810 200 E CB -0.092 29.532 29.700 -0.127 0.000 0.742 200 E HN 0.448 nan 8.360 nan 0.000 0.466 201 D N -1.289 118.905 120.400 -0.343 0.000 2.339 201 D HA -0.006 4.634 4.640 0.000 0.000 0.217 201 D C 0.040 175.847 176.300 -0.821 0.000 1.050 201 D CA 0.189 53.881 54.000 -0.513 0.000 0.856 201 D CB 0.236 40.948 40.800 -0.147 0.000 0.922 201 D HN 0.218 nan 8.370 nan 0.000 0.518 202 H N -2.566 116.314 119.070 -0.317 0.000 3.628 202 H HA -0.165 4.391 4.556 0.000 0.000 0.173 202 H C 0.854 176.091 175.328 -0.151 0.000 0.941 202 H CA 0.535 56.451 56.048 -0.219 0.000 1.224 202 H CB -1.862 27.765 29.762 -0.226 0.000 0.992 202 H HN 0.197 nan 8.280 nan 0.000 0.383 203 F N 0.538 120.598 119.950 0.183 0.000 2.104 203 F HA 0.132 4.659 4.527 0.000 0.000 0.288 203 F C 1.716 177.734 175.800 0.363 0.000 1.107 203 F CA 0.508 58.632 58.000 0.206 0.000 1.208 203 F CB -0.269 38.758 39.000 0.045 0.000 1.033 203 F HN 0.052 nan 8.300 nan 0.000 0.478 204 L N 0.700 122.115 121.223 0.320 0.000 2.418 204 L HA 0.303 4.643 4.340 0.000 0.000 0.265 204 L C -0.179 176.548 176.870 -0.238 0.000 1.143 204 L CA -1.115 53.684 54.840 -0.067 0.000 0.809 204 L CB 0.184 42.073 42.059 -0.283 0.000 1.124 204 L HN 0.076 nan 8.230 nan 0.000 0.456 205 F N 0.282 119.825 119.950 -0.678 0.000 2.440 205 F HA 0.431 4.958 4.527 0.000 0.000 0.323 205 F C 0.547 176.199 175.800 -0.247 0.000 1.192 205 F CA -0.904 56.673 58.000 -0.704 0.000 1.252 205 F CB -0.336 37.884 39.000 -1.300 0.000 1.214 205 F HN 0.702 nan 8.300 nan 0.000 0.578 206 E N 0.765 121.013 120.200 0.081 0.000 2.392 206 E HA 0.187 4.537 4.350 0.000 0.000 0.256 206 E C -0.871 175.771 176.600 0.071 0.000 1.145 206 E CA -0.918 55.506 56.400 0.040 0.000 0.929 206 E CB 0.493 30.204 29.700 0.019 0.000 0.998 206 E HN 0.599 nan 8.360 nan 0.000 0.442 207 K N 1.506 121.909 120.400 0.005 0.000 2.489 207 K HA 0.039 4.359 4.320 0.000 0.000 0.278 207 K C -1.763 174.731 176.600 -0.177 0.000 1.000 207 K CA -1.073 55.191 56.287 -0.039 0.000 1.012 207 K CB 0.232 32.702 32.500 -0.049 0.000 0.903 207 K HN 0.480 nan 8.250 nan 0.000 0.485 208 P HA -0.059 nan 4.420 nan 0.000 0.251 208 P C -0.051 176.996 177.300 -0.421 0.000 1.624 208 P CA 0.536 63.191 63.100 -0.741 0.000 0.907 208 P CB -0.589 30.074 31.700 -1.727 0.000 1.867 209 T N -4.332 110.081 114.554 -0.235 0.000 3.129 209 T HA 0.269 4.619 4.350 0.000 0.000 0.267 209 T C 0.945 175.592 174.700 -0.088 0.000 1.018 209 T CA -0.379 61.633 62.100 -0.147 0.000 0.903 209 T CB 0.007 68.815 68.868 -0.100 0.000 1.067 209 T HN 0.129 nan 8.240 nan 0.000 0.549 210 G N 0.476 109.223 108.800 -0.089 0.000 2.378 210 G HA2 0.503 4.463 3.960 0.000 0.000 0.255 210 G HA3 0.503 4.463 3.960 0.000 0.000 0.255 210 G C 1.129 176.015 174.900 -0.024 0.000 1.270 210 G CA -0.232 44.846 45.100 -0.037 0.000 0.876 210 G HN 0.380 nan 8.290 nan 0.000 0.521 211 A N 2.763 125.591 122.820 0.012 0.000 1.940 211 A HA -0.114 4.206 4.320 0.000 0.000 0.219 211 A C 2.272 179.857 177.584 0.003 0.000 1.176 211 A CA 1.749 53.791 52.037 0.008 0.000 0.631 211 A CB -0.364 18.652 19.000 0.027 0.000 0.814 211 A HN 0.786 nan 8.150 nan 0.000 0.446 212 L N -0.913 120.317 121.223 0.012 0.000 2.005 212 L HA -0.091 4.249 4.340 0.000 0.000 0.207 212 L C 2.285 179.154 176.870 -0.002 0.000 1.072 212 L CA 2.094 56.940 54.840 0.010 0.000 0.744 212 L CB -0.589 41.481 42.059 0.020 0.000 0.895 212 L HN 0.351 nan 8.230 nan 0.000 0.433 213 L N -0.666 120.547 121.223 -0.016 0.000 1.990 213 L HA -0.242 4.098 4.340 0.000 0.000 0.213 213 L C 2.631 179.483 176.870 -0.030 0.000 1.072 213 L CA 2.748 57.571 54.840 -0.028 0.000 0.755 213 L CB -1.072 40.943 42.059 -0.073 0.000 0.889 213 L HN 0.683 nan 8.230 nan 0.000 0.432 214 T N -4.138 110.386 114.554 -0.050 0.000 2.668 214 T HA -0.206 4.144 4.350 0.000 0.000 0.262 214 T C 1.804 176.493 174.700 -0.018 0.000 1.045 214 T CA 1.857 63.928 62.100 -0.047 0.000 1.152 214 T CB -1.550 67.280 68.868 -0.063 0.000 0.864 214 T HN 0.545 nan 8.240 nan 0.000 0.419 215 T N 0.616 115.161 114.554 -0.015 0.000 3.113 215 T HA 0.016 4.366 4.350 0.000 0.000 0.263 215 T C 2.078 176.777 174.700 -0.001 0.000 1.143 215 T CA 1.120 63.215 62.100 -0.008 0.000 1.090 215 T CB -0.739 68.123 68.868 -0.010 0.000 0.922 215 T HN 0.607 nan 8.240 nan 0.000 0.521 216 S N 0.257 115.960 115.700 0.004 0.000 2.528 216 S HA 0.410 4.880 4.470 0.000 0.000 0.219 216 S C 1.871 176.486 174.600 0.025 0.000 0.985 216 S CA 0.364 58.572 58.200 0.013 0.000 0.914 216 S CB -0.643 62.568 63.200 0.017 0.000 0.776 216 S HN 1.296 nan 8.310 nan 0.000 0.526 217 G N -0.204 108.611 108.800 0.025 0.000 2.132 217 G HA2 -0.243 3.717 3.960 0.000 0.000 0.234 217 G HA3 -0.243 3.717 3.960 0.000 0.000 0.234 217 G C 0.537 175.474 174.900 0.061 0.000 0.989 217 G CA 0.012 45.136 45.100 0.040 0.000 0.676 217 G HN 0.567 nan 8.290 nan 0.000 0.522 218 C N 0.304 119.638 119.300 0.057 0.000 2.696 218 C HA 0.572 5.032 4.460 0.000 0.000 0.264 218 C C 2.600 177.678 174.990 0.145 0.000 1.288 218 C CA 1.128 60.199 59.018 0.088 0.000 1.717 218 C CB -0.540 27.237 27.740 0.061 0.000 1.893 218 C HN 0.946 nan 8.230 nan 0.000 0.577 219 A N -0.037 122.842 122.820 0.099 0.000 2.348 219 A HA 0.234 4.554 4.320 0.000 0.000 0.224 219 A C 0.816 178.532 177.584 0.220 0.000 1.227 219 A CA -0.228 51.889 52.037 0.132 0.000 0.885 219 A CB -0.158 18.767 19.000 -0.126 0.000 0.933 219 A HN 0.604 nan 8.150 nan 0.000 0.506 220 R N 1.271 121.872 120.500 0.168 0.000 2.697 220 R HA 0.085 4.425 4.340 0.000 0.000 0.265 220 R C -0.229 176.187 176.300 0.194 0.000 1.009 220 R CA 0.720 56.909 56.100 0.148 0.000 1.099 220 R CB 0.023 30.387 30.300 0.106 0.000 0.965 220 R HN 0.408 nan 8.270 nan 0.000 0.428 221 D N -0.371 120.125 120.400 0.158 0.000 3.039 221 D HA -0.258 4.382 4.640 0.000 0.000 0.222 221 D C -0.429 175.972 176.300 0.168 0.000 1.179 221 D CA 0.889 54.970 54.000 0.134 0.000 0.880 221 D CB -0.910 39.942 40.800 0.087 0.000 1.115 221 D HN 0.579 nan 8.370 nan 0.000 0.416 222 W N 2.305 123.625 121.300 0.033 0.000 2.257 222 W HA 0.094 4.754 4.660 0.000 0.000 0.337 222 W C -1.552 174.989 176.519 0.036 0.000 1.321 222 W CA -0.266 57.102 57.345 0.039 0.000 1.267 222 W CB 0.412 29.894 29.460 0.036 0.000 1.187 222 W HN -0.001 nan 8.180 nan 0.000 0.565 223 P HA 0.036 nan 4.420 nan 0.000 0.263 223 P C -0.349 176.736 177.300 -0.357 0.000 1.821 223 P CA -0.149 62.498 63.100 -0.755 0.000 1.186 223 P CB -0.065 31.183 31.700 -0.753 0.000 1.623 224 D N 1.438 121.740 120.400 -0.163 0.000 2.520 224 D HA 0.068 4.708 4.640 0.000 0.000 0.243 224 D C 1.423 177.666 176.300 -0.095 0.000 1.160 224 D CA 2.067 56.017 54.000 -0.083 0.000 0.877 224 D CB 0.192 40.979 40.800 -0.021 0.000 1.150 224 D HN 0.417 nan 8.370 nan 0.000 0.494 225 G N 3.563 112.330 108.800 -0.055 0.000 2.162 225 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 225 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 225 G C 0.341 175.241 174.900 -0.000 0.000 0.976 225 G CA 0.206 45.301 45.100 -0.007 0.000 0.655 225 G HN 0.546 nan 8.290 nan 0.000 0.533 226 R N -0.030 120.410 120.500 -0.100 0.000 2.532 226 R HA 0.774 5.114 4.340 0.000 0.000 0.295 226 R C 0.641 176.976 176.300 0.058 0.000 0.968 226 R CA 0.589 56.647 56.100 -0.070 0.000 0.916 226 R CB 1.858 31.899 30.300 -0.432 0.000 1.124 226 R HN 0.963 nan 8.270 nan 0.000 0.463 227 G N 0.645 109.600 108.800 0.259 0.000 2.451 227 G HA2 0.435 4.395 3.960 0.000 0.000 0.292 227 G HA3 0.435 4.395 3.960 0.000 0.000 0.292 227 G C -1.797 173.324 174.900 0.368 0.000 1.427 227 G CA -0.653 44.535 45.100 0.146 0.000 0.792 227 G HN 0.528 nan 8.290 nan 0.000 0.498 228 I N 0.312 121.010 120.570 0.213 0.000 2.497 228 I HA 0.525 4.695 4.170 0.000 0.000 0.284 228 I C -1.154 175.256 176.117 0.487 0.000 1.060 228 I CA -1.026 60.533 61.300 0.430 0.000 1.071 228 I CB 1.127 39.294 38.000 0.280 0.000 1.216 228 I HN 0.724 nan 8.210 nan 0.000 0.442 229 W N 8.727 130.279 121.300 0.421 0.000 2.251 229 W HA 0.504 5.164 4.660 0.000 0.000 0.329 229 W C -0.720 175.961 176.519 0.270 0.000 1.234 229 W CA 0.707 58.227 57.345 0.293 0.000 1.228 229 W CB 0.554 30.165 29.460 0.253 0.000 1.135 229 W HN 0.678 nan 8.180 nan 0.000 0.576 230 H N 1.394 120.162 119.070 -0.504 0.000 2.987 230 H HA 0.362 4.918 4.556 0.000 0.000 0.316 230 H C -0.970 173.871 175.328 -0.813 0.000 1.380 230 H CA -1.265 54.498 56.048 -0.475 0.000 1.160 230 H CB 0.254 29.957 29.762 -0.100 0.000 1.865 230 H HN 0.434 nan 8.280 nan 0.000 0.521 231 N N 0.354 118.966 118.700 -0.147 0.000 2.458 231 N HA 0.119 4.859 4.740 0.000 0.000 0.271 231 N C -0.013 175.544 175.510 0.080 0.000 1.210 231 N CA -0.597 52.412 53.050 -0.067 0.000 0.978 231 N CB 0.372 38.947 38.487 0.147 0.000 1.206 231 N HN 0.716 nan 8.380 nan 0.000 0.536 232 N N 0.296 119.012 118.700 0.028 0.000 2.289 232 N HA -0.119 4.621 4.740 0.000 0.000 0.184 232 N C 0.602 176.118 175.510 0.009 0.000 1.016 232 N CA 0.939 54.005 53.050 0.028 0.000 0.872 232 N CB 0.012 38.505 38.487 0.009 0.000 0.973 232 N HN 0.680 nan 8.380 nan 0.000 0.433 233 E N 0.680 120.893 120.200 0.021 0.000 2.371 233 E HA 0.035 4.385 4.350 0.000 0.000 0.194 233 E C -0.029 176.543 176.600 -0.045 0.000 1.012 233 E CA 0.039 56.443 56.400 0.008 0.000 0.860 233 E CB 0.106 29.834 29.700 0.047 0.000 0.811 233 E HN 0.171 nan 8.360 nan 0.000 0.502 234 K N 0.822 121.168 120.400 -0.090 0.000 3.071 234 K HA -0.176 4.144 4.320 0.000 0.000 0.265 234 K C 0.031 176.604 176.600 -0.045 0.000 1.060 234 K CA 0.707 56.817 56.287 -0.296 0.000 0.767 234 K CB -1.155 30.849 32.500 -0.826 0.000 1.241 234 K HN 0.246 nan 8.250 nan 0.000 0.486 235 N N -0.129 118.648 118.700 0.129 0.000 2.171 235 N HA 0.105 4.845 4.740 0.000 0.000 0.212 235 N C -0.479 175.241 175.510 0.350 0.000 1.184 235 N CA -0.215 52.974 53.050 0.232 0.000 0.888 235 N CB 0.417 39.017 38.487 0.188 0.000 1.038 235 N HN 0.150 nan 8.380 nan 0.000 0.517 236 F N 0.881 120.934 119.950 0.172 0.000 2.573 236 F HA 0.654 5.181 4.527 0.000 0.000 0.316 236 F C -1.964 174.040 175.800 0.340 0.000 1.148 236 F CA -1.172 56.971 58.000 0.238 0.000 0.940 236 F CB 1.175 40.321 39.000 0.244 0.000 1.214 236 F HN -0.138 nan 8.300 nan 0.000 0.448 237 L N 5.684 126.823 121.223 -0.141 0.000 2.465 237 L HA 0.822 5.162 4.340 0.000 0.000 0.257 237 L C -1.344 175.504 176.870 -0.036 0.000 0.988 237 L CA -1.021 53.891 54.840 0.121 0.000 0.827 237 L CB 2.086 44.282 42.059 0.229 0.000 1.397 237 L HN 0.309 nan 8.230 nan 0.000 0.410 238 V N -0.082 119.990 119.914 0.263 0.000 2.623 238 V HA 0.489 4.609 4.120 0.000 0.000 0.304 238 V C -1.133 175.247 176.094 0.477 0.000 1.054 238 V CA -0.474 61.920 62.300 0.156 0.000 0.882 238 V CB 1.888 33.707 31.823 -0.006 0.000 1.002 238 V HN 0.563 nan 8.190 nan 0.000 0.424 239 W N 4.471 125.917 121.300 0.245 0.000 2.303 239 W HA 0.706 5.366 4.660 0.000 0.000 0.334 239 W C -0.126 176.535 176.519 0.238 0.000 1.197 239 W CA -1.312 56.249 57.345 0.361 0.000 1.262 239 W CB 0.649 30.335 29.460 0.377 0.000 1.153 239 W HN 0.306 nan 8.180 nan 0.000 0.596 240 I N 3.692 124.563 120.570 0.502 0.000 2.468 240 I HA 0.075 4.245 4.170 0.000 0.000 0.285 240 I C -0.178 176.051 176.117 0.187 0.000 1.039 240 I CA -0.876 60.593 61.300 0.281 0.000 1.074 240 I CB 1.433 39.575 38.000 0.237 0.000 1.228 240 I HN 0.408 nan 8.210 nan 0.000 0.436 241 N N 3.396 122.174 118.700 0.129 0.000 2.747 241 N HA -0.184 4.556 4.740 0.000 0.000 0.249 241 N C 0.644 176.146 175.510 -0.012 0.000 1.107 241 N CA 1.121 54.225 53.050 0.089 0.000 0.707 241 N CB -0.661 37.871 38.487 0.075 0.000 1.054 241 N HN 0.785 nan 8.380 nan 0.000 0.555 242 E N 0.776 120.897 120.200 -0.133 0.000 3.033 242 E HA -0.001 4.349 4.350 0.000 0.000 0.420 242 E C 1.201 177.780 176.600 -0.035 0.000 0.478 242 E CA 0.270 56.522 56.400 -0.247 0.000 2.555 242 E CB 0.055 29.286 29.700 -0.782 0.000 1.927 242 E HN 0.417 nan 8.360 nan 0.000 0.499 243 E N -0.187 119.993 120.200 -0.033 0.000 2.152 243 E HA -0.086 4.264 4.350 0.000 0.000 0.192 243 E C -0.294 176.304 176.600 -0.003 0.000 0.983 243 E CA 0.652 57.059 56.400 0.011 0.000 0.818 243 E CB 0.284 30.000 29.700 0.027 0.000 0.758 243 E HN 0.188 nan 8.360 nan 0.000 0.467 244 D N -1.948 118.453 120.400 0.002 0.000 2.419 244 D HA 0.161 4.801 4.640 0.000 0.000 0.234 244 D C 0.361 176.670 176.300 0.015 0.000 1.014 244 D CA -0.488 53.481 54.000 -0.051 0.000 0.919 244 D CB 1.064 41.851 40.800 -0.022 0.000 1.366 244 D HN 0.151 nan 8.370 nan 0.000 0.490 245 H N 0.019 119.104 119.070 0.025 0.000 2.352 245 H HA -0.010 4.546 4.556 0.000 0.000 0.299 245 H C 0.373 175.710 175.328 0.015 0.000 1.097 245 H CA 0.908 56.961 56.048 0.010 0.000 1.311 245 H CB 0.306 30.062 29.762 -0.010 0.000 1.377 245 H HN 0.202 nan 8.280 nan 0.000 0.504 246 I N -0.021 120.618 120.570 0.115 0.000 2.730 246 I HA 0.349 4.519 4.170 0.000 0.000 0.298 246 I C -0.560 175.576 176.117 0.031 0.000 1.089 246 I CA -0.871 60.464 61.300 0.059 0.000 1.041 246 I CB 2.420 40.413 38.000 -0.011 0.000 1.235 246 I HN -0.004 nan 8.210 nan 0.000 0.423 247 R N 4.298 124.811 120.500 0.021 0.000 2.539 247 R HA 0.432 4.772 4.340 0.000 0.000 0.295 247 R C -1.561 174.634 176.300 -0.175 0.000 1.138 247 R CA -0.671 55.375 56.100 -0.090 0.000 0.936 247 R CB 1.883 32.086 30.300 -0.161 0.000 1.182 247 R HN 0.327 nan 8.270 nan 0.000 0.459 248 V N 5.607 125.435 119.914 -0.143 0.000 2.432 248 V HA 0.469 4.589 4.120 0.000 0.000 0.271 248 V C 0.552 176.606 176.094 -0.066 0.000 1.046 248 V CA -0.236 61.959 62.300 -0.176 0.000 0.945 248 V CB 1.168 32.895 31.823 -0.160 0.000 0.992 248 V HN 0.500 nan 8.190 nan 0.000 0.471 249 I N 3.922 124.390 120.570 -0.169 0.000 2.478 249 I HA 0.396 4.566 4.170 0.000 0.000 0.287 249 I C -0.221 175.976 176.117 0.133 0.000 1.042 249 I CA -0.186 61.096 61.300 -0.030 0.000 1.067 249 I CB 2.073 39.964 38.000 -0.182 0.000 1.233 249 I HN 0.550 nan 8.210 nan 0.000 0.431 250 S N 8.441 124.331 115.700 0.316 0.000 2.454 250 S HA 0.902 5.372 4.470 0.000 0.000 0.306 250 S C -0.614 174.116 174.600 0.217 0.000 1.100 250 S CA -0.552 57.869 58.200 0.369 0.000 1.087 250 S CB 0.769 64.252 63.200 0.473 0.000 1.019 250 S HN 0.635 nan 8.310 nan 0.000 0.480 251 M N 3.974 123.701 119.600 0.212 0.000 2.373 251 M HA 0.518 4.998 4.480 0.000 0.000 0.290 251 M C -1.671 174.733 176.300 0.173 0.000 1.143 251 M CA -0.743 54.647 55.300 0.149 0.000 0.949 251 M CB 1.767 34.434 32.600 0.112 0.000 1.756 251 M HN 0.628 nan 8.290 nan 0.000 0.494 252 Q N 1.771 121.645 119.800 0.123 0.000 2.462 252 Q HA 0.603 4.943 4.340 0.000 0.000 0.285 252 Q C -1.772 174.282 176.000 0.091 0.000 1.035 252 Q CA -1.115 54.765 55.803 0.128 0.000 0.799 252 Q CB 2.873 31.684 28.738 0.121 0.000 1.452 252 Q HN 0.869 nan 8.270 nan 0.000 0.404 253 K N 0.328 120.787 120.400 0.098 0.000 2.230 253 K HA 0.533 4.853 4.320 0.000 0.000 0.253 253 K C 0.299 176.951 176.600 0.087 0.000 1.008 253 K CA 1.183 57.521 56.287 0.085 0.000 0.910 253 K CB 0.334 32.888 32.500 0.090 0.000 0.994 253 K HN 0.956 nan 8.250 nan 0.000 0.495 254 G N -0.474 108.379 108.800 0.090 0.000 2.757 254 G HA2 -0.148 3.812 3.960 0.000 0.000 0.638 254 G HA3 -0.148 3.812 3.960 0.000 0.000 0.638 254 G C 0.224 175.201 174.900 0.129 0.000 1.344 254 G CA -0.517 44.644 45.100 0.101 0.000 0.855 254 G HN 0.751 nan 8.290 nan 0.000 0.537 255 G N -0.776 108.122 108.800 0.162 0.000 3.805 255 G HA2 0.433 4.393 3.960 0.000 0.000 0.290 255 G HA3 0.433 4.393 3.960 0.000 0.000 0.290 255 G C 0.015 175.050 174.900 0.224 0.000 1.077 255 G CA 0.744 46.000 45.100 0.260 0.000 0.852 255 G HN 0.677 nan 8.290 nan 0.000 0.531 256 D N 1.171 121.649 120.400 0.131 0.000 2.393 256 D HA 0.128 4.768 4.640 0.000 0.000 0.232 256 D C 1.211 177.569 176.300 0.097 0.000 1.192 256 D CA -0.342 53.701 54.000 0.071 0.000 0.882 256 D CB 0.930 41.766 40.800 0.061 0.000 1.038 256 D HN 0.054 nan 8.370 nan 0.000 0.499 257 L N 3.719 124.993 121.223 0.086 0.000 2.375 257 L HA 0.011 4.351 4.340 0.000 0.000 0.215 257 L C 2.074 179.018 176.870 0.124 0.000 1.108 257 L CA 0.504 55.420 54.840 0.127 0.000 0.830 257 L CB 0.151 42.328 42.059 0.197 0.000 0.959 257 L HN 0.303 nan 8.230 nan 0.000 0.457 258 K N 0.063 120.517 120.400 0.089 0.000 2.057 258 K HA -0.141 4.179 4.320 0.000 0.000 0.206 258 K C 2.041 178.725 176.600 0.141 0.000 1.050 258 K CA 1.294 57.677 56.287 0.159 0.000 0.935 258 K CB 0.002 32.564 32.500 0.104 0.000 0.715 258 K HN 0.325 nan 8.250 nan 0.000 0.439 259 A N 0.550 123.420 122.820 0.084 0.000 1.902 259 A HA -0.126 4.194 4.320 0.000 0.000 0.217 259 A C 2.229 179.847 177.584 0.057 0.000 1.181 259 A CA 1.577 53.641 52.037 0.045 0.000 0.623 259 A CB -0.727 18.302 19.000 0.049 0.000 0.818 259 A HN 0.180 nan 8.150 nan 0.000 0.443 260 V N -1.268 118.713 119.914 0.112 0.000 2.407 260 V HA -0.213 3.907 4.120 0.000 0.000 0.248 260 V C 2.242 178.471 176.094 0.225 0.000 1.055 260 V CA 2.123 64.513 62.300 0.150 0.000 1.049 260 V CB -0.738 31.167 31.823 0.136 0.000 0.662 260 V HN 0.654 nan 8.190 nan 0.000 0.455 261 F N 0.217 120.184 119.950 0.029 0.000 2.367 261 F HA -0.019 4.508 4.527 0.000 0.000 0.298 261 F C 2.542 178.343 175.800 0.003 0.000 1.094 261 F CA 1.332 59.364 58.000 0.053 0.000 1.409 261 F CB -0.573 38.457 39.000 0.050 0.000 1.064 261 F HN 0.116 nan 8.300 nan 0.000 0.528 262 S N 0.370 115.895 115.700 -0.292 0.000 2.343 262 S HA -0.229 4.241 4.470 0.000 0.000 0.219 262 S C 2.417 176.803 174.600 -0.356 0.000 1.033 262 S CA 1.513 59.242 58.200 -0.786 0.000 1.014 262 S CB -0.443 62.322 63.200 -0.724 0.000 0.915 262 S HN 0.485 nan 8.310 nan 0.000 0.435 263 R N -0.694 119.721 120.500 -0.142 0.000 2.096 263 R HA -0.158 4.182 4.340 0.000 0.000 0.240 263 R C 2.216 178.498 176.300 -0.029 0.000 1.139 263 R CA 2.072 58.123 56.100 -0.082 0.000 0.952 263 R CB -0.636 29.681 30.300 0.030 0.000 0.854 263 R HN 0.575 nan 8.270 nan 0.000 0.436 264 F N 0.645 120.604 119.950 0.015 0.000 2.134 264 F HA -0.104 4.423 4.527 0.000 0.000 0.299 264 F C 2.068 177.898 175.800 0.050 0.000 1.097 264 F CA 1.523 59.609 58.000 0.144 0.000 1.264 264 F CB -0.352 38.793 39.000 0.243 0.000 1.001 264 F HN 0.106 nan 8.300 nan 0.000 0.479 265 A N 0.783 123.626 122.820 0.037 0.000 1.898 265 A HA -0.149 4.171 4.320 0.000 0.000 0.216 265 A C 2.420 179.891 177.584 -0.187 0.000 1.181 265 A CA 1.504 53.472 52.037 -0.116 0.000 0.620 265 A CB -0.829 18.078 19.000 -0.155 0.000 0.819 265 A HN 0.440 nan 8.150 nan 0.000 0.442 266 R N -0.851 119.531 120.500 -0.197 0.000 2.073 266 R HA -0.121 4.219 4.340 0.000 0.000 0.234 266 R C 2.359 178.495 176.300 -0.275 0.000 1.134 266 R CA 1.492 57.468 56.100 -0.205 0.000 0.952 266 R CB -0.643 29.533 30.300 -0.206 0.000 0.850 266 R HN 0.511 nan 8.270 nan 0.000 0.433 267 G N 0.992 109.540 108.800 -0.419 0.000 2.408 267 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 267 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 267 G C 1.327 176.134 174.900 -0.155 0.000 1.150 267 G CA 0.399 45.110 45.100 -0.648 0.000 0.776 267 G HN 0.278 nan 8.290 nan 0.000 0.542 268 L N 0.510 121.610 121.223 -0.206 0.000 2.017 268 L HA 0.118 4.458 4.340 0.000 0.000 0.208 268 L C 2.665 179.422 176.870 -0.188 0.000 1.073 268 L CA 1.400 56.082 54.840 -0.263 0.000 0.745 268 L CB -0.558 41.123 42.059 -0.629 0.000 0.894 268 L HN 0.192 nan 8.230 nan 0.000 0.432 269 L N -0.555 120.562 121.223 -0.177 0.000 2.042 269 L HA -0.189 4.151 4.340 0.000 0.000 0.210 269 L C 2.648 179.457 176.870 -0.101 0.000 1.076 269 L CA 1.248 56.018 54.840 -0.117 0.000 0.749 269 L CB -0.643 41.357 42.059 -0.098 0.000 0.893 269 L HN 0.322 nan 8.230 nan 0.000 0.432 270 E N -0.413 119.719 120.200 -0.113 0.000 2.208 270 E HA -0.113 4.237 4.350 0.000 0.000 0.193 270 E C 2.287 178.834 176.600 -0.088 0.000 0.988 270 E CA 0.861 57.204 56.400 -0.095 0.000 0.828 270 E CB 0.027 29.662 29.700 -0.108 0.000 0.763 270 E HN 0.313 nan 8.360 nan 0.000 0.478 271 V N 1.095 120.957 119.914 -0.087 0.000 2.379 271 V HA -0.189 3.931 4.120 0.000 0.000 0.245 271 V C 2.150 178.181 176.094 -0.106 0.000 1.044 271 V CA 1.516 63.751 62.300 -0.109 0.000 1.036 271 V CB -0.386 31.371 31.823 -0.110 0.000 0.664 271 V HN 0.203 nan 8.190 nan 0.000 0.453 272 E N -0.054 120.087 120.200 -0.100 0.000 2.110 272 E HA -0.253 4.097 4.350 0.000 0.000 0.193 272 E C 2.441 179.010 176.600 -0.053 0.000 0.988 272 E CA 1.203 57.557 56.400 -0.076 0.000 0.804 272 E CB -0.164 29.494 29.700 -0.070 0.000 0.745 272 E HN 0.425 nan 8.360 nan 0.000 0.458 273 R N 0.874 121.340 120.500 -0.057 0.000 2.073 273 R HA -0.129 4.211 4.340 0.000 0.000 0.234 273 R C 2.289 178.564 176.300 -0.041 0.000 1.134 273 R CA 1.078 57.151 56.100 -0.046 0.000 0.952 273 R CB -0.206 30.065 30.300 -0.049 0.000 0.850 273 R HN 0.169 nan 8.270 nan 0.000 0.433 274 L N 0.386 121.578 121.223 -0.052 0.000 2.201 274 L HA -0.158 4.182 4.340 0.000 0.000 0.212 274 L C 2.574 179.427 176.870 -0.027 0.000 1.105 274 L CA 0.617 55.429 54.840 -0.046 0.000 0.775 274 L CB -0.292 41.726 42.059 -0.069 0.000 0.913 274 L HN 0.272 nan 8.230 nan 0.000 0.440 275 M N -0.197 119.385 119.600 -0.029 0.000 2.098 275 M HA -0.181 4.299 4.480 0.000 0.000 0.262 275 M C 2.296 178.623 176.300 0.044 0.000 1.072 275 M CA 1.616 56.923 55.300 0.013 0.000 1.133 275 M CB -0.833 31.760 32.600 -0.011 0.000 1.344 275 M HN 0.128 nan 8.290 nan 0.000 0.414 276 K N 0.369 120.773 120.400 0.007 0.000 2.103 276 K HA -0.205 4.115 4.320 0.000 0.000 0.207 276 K C 1.905 178.491 176.600 -0.022 0.000 1.048 276 K CA 1.526 57.808 56.287 -0.008 0.000 0.930 276 K CB -0.020 32.469 32.500 -0.019 0.000 0.716 276 K HN 0.299 nan 8.250 nan 0.000 0.444 277 E N -0.486 119.703 120.200 -0.018 0.000 2.150 277 E HA -0.154 4.196 4.350 0.000 0.000 0.193 277 E C 0.803 177.386 176.600 -0.028 0.000 0.985 277 E CA 0.992 57.377 56.400 -0.025 0.000 0.814 277 E CB 0.146 29.832 29.700 -0.022 0.000 0.752 277 E HN 0.385 nan 8.360 nan 0.000 0.466 278 C N 0.473 119.771 119.300 -0.003 0.000 2.559 278 C HA 0.369 4.829 4.460 0.000 0.000 0.300 278 C C 1.184 176.059 174.990 -0.192 0.000 1.288 278 C CA 0.152 59.169 59.018 -0.002 0.000 1.699 278 C CB -0.885 26.940 27.740 0.141 0.000 1.819 278 C HN 0.605 nan 8.230 nan 0.000 0.600 279 G N 1.241 109.926 108.800 -0.192 0.000 2.246 279 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 279 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 279 G C -0.468 174.153 174.900 -0.465 0.000 1.055 279 G CA -0.020 44.903 45.100 -0.295 0.000 0.851 279 G HN 0.779 nan 8.290 nan 0.000 0.500 280 H N -0.490 118.560 119.070 -0.034 0.000 2.708 280 H HA 0.551 5.107 4.556 0.000 0.000 0.320 280 H C 0.902 176.217 175.328 -0.023 0.000 0.991 280 H CA 0.064 56.093 56.048 -0.033 0.000 1.243 280 H CB 1.450 31.185 29.762 -0.045 0.000 1.446 280 H HN 0.456 nan 8.280 nan 0.000 0.502 281 G N 2.721 111.567 108.800 0.077 0.000 2.569 281 G HA2 0.376 4.337 3.960 0.000 0.000 0.249 281 G HA3 0.376 4.337 3.960 0.000 0.000 0.249 281 G C -0.368 174.580 174.900 0.081 0.000 1.216 281 G CA -0.567 44.566 45.100 0.054 0.000 0.845 281 G HN 0.463 nan 8.290 nan 0.000 0.568 282 L N 0.692 121.974 121.223 0.099 0.000 2.334 282 L HA 0.406 4.746 4.340 0.000 0.000 0.270 282 L C 0.612 177.563 176.870 0.134 0.000 1.018 282 L CA -0.885 54.043 54.840 0.148 0.000 0.811 282 L CB 1.845 44.054 42.059 0.250 0.000 1.271 282 L HN 0.353 nan 8.230 nan 0.000 0.443 283 M N 2.010 121.682 119.600 0.120 0.000 2.364 283 M HA 0.133 4.613 4.480 0.000 0.000 0.342 283 M C -0.677 175.645 176.300 0.037 0.000 1.601 283 M CA 0.520 55.840 55.300 0.032 0.000 1.156 283 M CB -0.425 32.160 32.600 -0.024 0.000 1.912 283 M HN 0.433 nan 8.290 nan 0.000 0.460 284 H N 2.428 121.391 119.070 -0.179 0.000 2.930 284 H HA 0.556 5.112 4.556 0.000 0.000 0.371 284 H C -1.639 173.513 175.328 -0.293 0.000 1.169 284 H CA -0.765 55.080 56.048 -0.338 0.000 1.157 284 H CB 1.628 31.113 29.762 -0.462 0.000 1.789 284 H HN 0.713 nan 8.280 nan 0.000 0.547 285 N N 2.278 120.429 118.700 -0.916 0.000 2.225 285 N HA 0.150 4.890 4.740 0.000 0.000 0.298 285 N C -0.285 174.872 175.510 -0.589 0.000 1.076 285 N CA -0.491 52.217 53.050 -0.571 0.000 0.792 285 N CB 2.008 40.190 38.487 -0.508 0.000 1.498 285 N HN 0.676 nan 8.380 nan 0.000 0.474 286 D N 0.607 120.860 120.400 -0.246 0.000 2.183 286 D HA 0.077 4.717 4.640 0.000 0.000 0.203 286 D C 1.487 177.737 176.300 -0.084 0.000 0.969 286 D CA 1.185 55.124 54.000 -0.102 0.000 0.842 286 D CB 0.400 41.187 40.800 -0.022 0.000 0.957 286 D HN 0.417 nan 8.370 nan 0.000 0.484 287 R N -0.720 119.711 120.500 -0.114 0.000 2.075 287 R HA 0.109 4.449 4.340 0.000 0.000 0.226 287 R C 1.358 177.604 176.300 -0.090 0.000 1.114 287 R CA 0.780 56.862 56.100 -0.029 0.000 0.972 287 R CB 0.129 30.426 30.300 -0.006 0.000 0.869 287 R HN 0.247 nan 8.270 nan 0.000 0.437 288 L N -1.103 119.922 121.223 -0.330 0.000 2.858 288 L HA 0.351 4.691 4.340 0.000 0.000 0.251 288 L C 1.095 177.556 176.870 -0.682 0.000 1.149 288 L CA 0.110 54.630 54.840 -0.533 0.000 0.955 288 L CB 0.814 42.516 42.059 -0.594 0.000 1.289 288 L HN 0.290 nan 8.230 nan 0.000 0.542 289 G N 0.357 108.770 108.800 -0.645 0.000 2.561 289 G HA2 -0.351 3.609 3.960 0.000 0.000 0.289 289 G HA3 -0.351 3.609 3.960 0.000 0.000 0.289 289 G C -0.411 173.994 174.900 -0.825 0.000 1.169 289 G CA 0.048 44.710 45.100 -0.730 0.000 0.980 289 G HN 0.107 nan 8.290 nan 0.000 0.550 290 Y N 0.660 120.748 120.300 -0.353 0.000 2.308 290 Y HA 0.673 5.223 4.550 0.000 0.000 0.329 290 Y C 1.003 176.746 175.900 -0.261 0.000 1.111 290 Y CA -0.351 57.629 58.100 -0.201 0.000 1.179 290 Y CB 1.119 39.547 38.460 -0.052 0.000 1.201 290 Y HN 0.466 nan 8.280 nan 0.000 0.483 291 I N 3.526 124.048 120.570 -0.080 0.000 2.404 291 I HA 0.406 4.576 4.170 0.000 0.000 0.293 291 I C -0.501 175.563 176.117 -0.088 0.000 0.992 291 I CA -0.129 61.055 61.300 -0.193 0.000 1.149 291 I CB 0.833 38.614 38.000 -0.364 0.000 1.315 291 I HN 0.651 nan 8.210 nan 0.000 0.446 292 C N 2.330 121.609 119.300 -0.034 0.000 3.455 292 C HA 0.374 4.834 4.460 0.000 0.000 0.357 292 C C 1.875 176.948 174.990 0.139 0.000 3.109 292 C CA -0.241 58.783 59.018 0.009 0.000 1.483 292 C CB 1.581 29.320 27.740 -0.001 0.000 3.542 292 C HN 0.788 nan 8.230 nan 0.000 0.511 293 T N -0.284 114.320 114.554 0.085 0.000 2.770 293 T HA -0.053 4.297 4.350 0.000 0.000 0.258 293 T C 0.629 175.374 174.700 0.075 0.000 1.039 293 T CA 1.098 63.260 62.100 0.103 0.000 1.143 293 T CB -0.079 68.802 68.868 0.021 0.000 0.866 293 T HN 0.757 nan 8.240 nan 0.000 0.428 294 C N 3.483 122.806 119.300 0.037 0.000 2.514 294 C HA 0.372 4.832 4.460 0.000 0.000 0.392 294 C C -1.627 173.374 174.990 0.019 0.000 1.294 294 C CA -2.011 56.998 59.018 -0.016 0.000 1.957 294 C CB 0.710 28.442 27.740 -0.012 0.000 2.541 294 C HN 0.323 nan 8.230 nan 0.000 0.569 295 P HA 0.008 nan 4.420 nan 0.000 0.247 295 P C 1.216 178.603 177.300 0.145 0.000 1.225 295 P CA 1.021 64.179 63.100 0.096 0.000 0.768 295 P CB -0.108 31.596 31.700 0.007 0.000 1.020 296 T N -5.407 109.154 114.554 0.013 0.000 3.054 296 T HA 0.056 4.406 4.350 0.000 0.000 0.259 296 T C 0.989 175.707 174.700 0.030 0.000 1.092 296 T CA 0.409 62.464 62.100 -0.076 0.000 1.121 296 T CB -0.559 68.135 68.868 -0.290 0.000 0.912 296 T HN -0.088 nan 8.240 nan 0.000 0.489 297 N N 1.679 120.393 118.700 0.024 0.000 3.229 297 N HA 0.491 5.231 4.740 0.000 0.000 0.275 297 N C -0.870 174.631 175.510 -0.015 0.000 1.225 297 N CA 0.077 53.125 53.050 -0.003 0.000 1.119 297 N CB 0.274 38.757 38.487 -0.007 0.000 1.392 297 N HN 0.529 nan 8.380 nan 0.000 0.520 298 M N -1.444 118.101 119.600 -0.090 0.000 2.664 298 M HA 0.447 4.927 4.480 0.000 0.000 0.279 298 M C 0.954 177.032 176.300 -0.371 0.000 1.275 298 M CA -0.614 54.550 55.300 -0.226 0.000 0.829 298 M CB 2.387 34.818 32.600 -0.282 0.000 1.727 298 M HN 0.452 nan 8.290 nan 0.000 0.459 299 G N 0.705 109.192 108.800 -0.520 0.000 3.274 299 G HA2 -0.375 3.586 3.960 0.000 0.000 0.313 299 G HA3 -0.375 3.586 3.960 0.000 0.000 0.313 299 G C 0.723 175.427 174.900 -0.326 0.000 1.295 299 G CA 1.325 45.905 45.100 -0.866 0.000 1.004 299 G HN 0.917 nan 8.290 nan 0.000 0.614 300 T N -1.148 113.359 114.554 -0.079 0.000 3.054 300 T HA 0.331 4.681 4.350 0.000 0.000 0.259 300 T C 1.734 176.470 174.700 0.061 0.000 1.092 300 T CA 1.717 63.891 62.100 0.124 0.000 1.121 300 T CB 0.066 69.032 68.868 0.162 0.000 0.912 300 T HN 2.115 nan 8.240 nan 0.000 0.489 301 V N -0.266 119.638 119.914 -0.016 0.000 3.525 301 V HA -0.168 3.952 4.120 0.000 0.000 0.200 301 V C 0.498 176.585 176.094 -0.012 0.000 0.451 301 V CA 0.687 62.972 62.300 -0.024 0.000 1.037 301 V CB -2.949 28.860 31.823 -0.024 0.000 1.164 301 V HN 0.540 nan 8.190 nan 0.000 1.195 302 V N 1.032 120.943 119.914 -0.006 0.000 2.406 302 V HA 0.422 4.542 4.120 0.000 0.000 0.272 302 V C 0.646 176.687 176.094 -0.089 0.000 1.043 302 V CA -0.076 62.201 62.300 -0.039 0.000 0.915 302 V CB 1.538 33.339 31.823 -0.037 0.000 0.988 302 V HN 0.508 nan 8.190 nan 0.000 0.466 303 R N 4.035 124.466 120.500 -0.114 0.000 2.310 303 R HA 0.667 5.007 4.340 0.000 0.000 0.316 303 R C -0.329 175.879 176.300 -0.153 0.000 1.004 303 R CA -0.321 55.711 56.100 -0.112 0.000 0.900 303 R CB 1.141 31.390 30.300 -0.085 0.000 1.152 303 R HN 0.806 nan 8.270 nan 0.000 0.513 304 A N 2.623 125.345 122.820 -0.164 0.000 2.290 304 A HA 0.570 4.890 4.320 0.000 0.000 0.310 304 A C -0.603 176.919 177.584 -0.103 0.000 1.202 304 A CA -0.431 51.498 52.037 -0.180 0.000 0.837 304 A CB 0.957 19.815 19.000 -0.237 0.000 1.139 304 A HN 0.753 nan 8.150 nan 0.000 0.509 305 S N 0.736 116.381 115.700 -0.092 0.000 2.541 305 S HA 0.734 5.204 4.470 0.000 0.000 0.271 305 S C -0.613 173.944 174.600 -0.073 0.000 1.133 305 S CA -0.167 57.996 58.200 -0.061 0.000 0.876 305 S CB 1.059 64.228 63.200 -0.051 0.000 1.105 305 S HN 1.912 nan 8.310 nan 0.000 0.470 306 V N -0.552 119.330 119.914 -0.053 0.000 2.815 306 V HA 0.628 4.748 4.120 0.000 0.000 0.314 306 V C -0.600 175.509 176.094 0.026 0.000 1.064 306 V CA -0.897 61.368 62.300 -0.058 0.000 0.952 306 V CB 1.061 32.814 31.823 -0.116 0.000 1.020 306 V HN 1.063 nan 8.190 nan 0.000 0.439 307 H N 3.136 122.187 119.070 -0.030 0.000 2.864 307 H HA 0.500 5.056 4.556 0.000 0.000 0.281 307 H C -0.578 174.761 175.328 0.019 0.000 1.093 307 H CA -0.351 55.689 56.048 -0.013 0.000 1.453 307 H CB 1.212 30.945 29.762 -0.048 0.000 1.462 307 H HN 0.531 nan 8.280 nan 0.000 0.480 308 L N 4.521 125.855 121.223 0.186 0.000 2.305 308 L HA 0.330 4.670 4.340 0.000 0.000 0.284 308 L C -0.214 176.775 176.870 0.197 0.000 1.013 308 L CA -0.980 53.947 54.840 0.144 0.000 0.819 308 L CB 1.054 43.170 42.059 0.095 0.000 1.227 308 L HN 0.543 nan 8.230 nan 0.000 0.417 309 R N 5.405 126.010 120.500 0.175 0.000 2.230 309 R HA 0.452 4.792 4.340 0.000 0.000 0.337 309 R C -1.538 174.881 176.300 0.197 0.000 1.063 309 R CA -0.125 56.071 56.100 0.160 0.000 0.935 309 R CB 0.215 30.562 30.300 0.078 0.000 1.121 309 R HN 0.605 nan 8.270 nan 0.000 0.486 310 L N 4.848 126.176 121.223 0.174 0.000 2.435 310 L HA 0.461 4.801 4.340 0.000 0.000 0.253 310 L C 0.685 177.572 176.870 0.028 0.000 1.087 310 L CA -0.458 54.426 54.840 0.074 0.000 0.950 310 L CB 1.698 43.670 42.059 -0.144 0.000 1.304 310 L HN 0.827 nan 8.230 nan 0.000 0.453 311 A N 0.893 123.754 122.820 0.068 0.000 2.238 311 A HA 0.177 4.497 4.320 0.000 0.000 0.208 311 A C 1.343 178.743 177.584 -0.306 0.000 1.177 311 A CA 0.900 52.878 52.037 -0.098 0.000 0.804 311 A CB -0.155 18.763 19.000 -0.137 0.000 0.823 311 A HN 0.595 nan 8.150 nan 0.000 0.482 312 F N -2.514 117.408 119.950 -0.046 0.000 2.577 312 F HA 0.209 4.736 4.527 0.000 0.000 0.276 312 F C 1.630 177.367 175.800 -0.105 0.000 1.032 312 F CA 0.215 58.187 58.000 -0.048 0.000 1.297 312 F CB -0.068 38.922 39.000 -0.016 0.000 1.061 312 F HN 0.185 nan 8.300 nan 0.000 0.680 313 L N 1.341 122.554 121.223 -0.016 0.000 2.093 313 L HA -0.146 4.194 4.340 0.000 0.000 0.208 313 L C 2.435 178.995 176.870 -0.517 0.000 1.085 313 L CA 1.940 56.646 54.840 -0.224 0.000 0.755 313 L CB -0.733 41.141 42.059 -0.308 0.000 0.904 313 L HN 0.317 nan 8.230 nan 0.000 0.435 314 E N -0.541 119.241 120.200 -0.697 0.000 2.085 314 E HA -0.329 4.021 4.350 0.000 0.000 0.194 314 E C 1.941 178.416 176.600 -0.208 0.000 0.994 314 E CA 1.615 57.555 56.400 -0.768 0.000 0.801 314 E CB -0.435 29.061 29.700 -0.340 0.000 0.743 314 E HN 0.321 nan 8.360 nan 0.000 0.453 315 K N 0.408 120.747 120.400 -0.102 0.000 2.360 315 K HA -0.083 4.237 4.320 0.000 0.000 0.201 315 K C 0.803 177.426 176.600 0.037 0.000 1.046 315 K CA 0.817 57.096 56.287 -0.013 0.000 0.940 315 K CB -0.322 32.169 32.500 -0.016 0.000 0.748 315 K HN 0.317 nan 8.250 nan 0.000 0.465 316 H N 0.921 119.973 119.070 -0.030 0.000 2.767 316 H HA 0.039 4.595 4.556 0.000 0.000 0.316 316 H C -1.840 173.533 175.328 0.075 0.000 1.059 316 H CA -1.790 54.273 56.048 0.024 0.000 1.461 316 H CB 1.309 31.083 29.762 0.019 0.000 1.475 316 H HN -0.050 nan 8.280 nan 0.000 0.531 317 P HA -0.036 nan 4.420 nan 0.000 0.234 317 P C 0.475 177.800 177.300 0.042 0.000 1.167 317 P CA 0.827 63.869 63.100 -0.096 0.000 0.763 317 P CB 0.233 31.824 31.700 -0.180 0.000 0.835 318 R N -2.049 118.617 120.500 0.277 0.000 2.577 318 R HA 0.175 4.515 4.340 0.000 0.000 0.344 318 R C 1.427 177.880 176.300 0.255 0.000 1.037 318 R CA -0.398 55.863 56.100 0.267 0.000 1.102 318 R CB -0.365 30.109 30.300 0.290 0.000 1.313 318 R HN 0.039 nan 8.270 nan 0.000 0.561 319 F N 2.375 122.398 119.950 0.123 0.000 2.102 319 F HA -0.180 4.347 4.527 0.000 0.000 0.298 319 F C 1.392 177.147 175.800 -0.076 0.000 1.105 319 F CA 1.676 59.671 58.000 -0.008 0.000 1.239 319 F CB 0.060 39.043 39.000 -0.029 0.000 0.991 319 F HN -0.047 nan 8.300 nan 0.000 0.474 320 D N 0.050 120.243 120.400 -0.344 0.000 2.183 320 D HA -0.175 4.465 4.640 0.000 0.000 0.203 320 D C 2.141 178.286 176.300 -0.260 0.000 0.969 320 D CA 1.147 54.877 54.000 -0.450 0.000 0.842 320 D CB -0.546 40.068 40.800 -0.309 0.000 0.957 320 D HN 0.559 nan 8.370 nan 0.000 0.484 321 E N 0.457 120.578 120.200 -0.133 0.000 2.118 321 E HA -0.180 4.170 4.350 0.000 0.000 0.195 321 E C 2.005 178.546 176.600 -0.099 0.000 0.992 321 E CA 0.664 57.011 56.400 -0.088 0.000 0.804 321 E CB -0.046 29.639 29.700 -0.026 0.000 0.741 321 E HN 0.182 nan 8.360 nan 0.000 0.458 322 M N 0.098 119.638 119.600 -0.100 0.000 2.288 322 M HA -0.038 4.442 4.480 0.000 0.000 0.266 322 M C 1.928 178.147 176.300 -0.135 0.000 1.072 322 M CA 0.782 56.030 55.300 -0.086 0.000 1.132 322 M CB 0.193 32.771 32.600 -0.037 0.000 1.386 322 M HN 0.163 nan 8.290 nan 0.000 0.432 323 L N -0.475 120.606 121.223 -0.235 0.000 2.093 323 L HA -0.071 4.269 4.340 0.000 0.000 0.208 323 L C 2.481 179.226 176.870 -0.208 0.000 1.085 323 L CA 1.313 56.000 54.840 -0.254 0.000 0.755 323 L CB -0.965 40.846 42.059 -0.415 0.000 0.904 323 L HN 0.477 nan 8.230 nan 0.000 0.435 324 G N -0.341 108.327 108.800 -0.221 0.000 2.403 324 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 324 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 324 G C 1.654 176.461 174.900 -0.155 0.000 1.154 324 G CA 0.259 45.224 45.100 -0.225 0.000 0.784 324 G HN 0.270 nan 8.290 nan 0.000 0.538 325 K N -0.003 120.331 120.400 -0.110 0.000 2.097 325 K HA 0.071 4.391 4.320 0.000 0.000 0.206 325 K C 2.147 178.716 176.600 -0.052 0.000 1.049 325 K CA 0.651 56.900 56.287 -0.064 0.000 0.933 325 K CB -0.249 32.223 32.500 -0.047 0.000 0.717 325 K HN 0.277 nan 8.250 nan 0.000 0.442 326 L N 0.859 122.045 121.223 -0.062 0.000 2.610 326 L HA 0.069 4.409 4.340 0.000 0.000 0.232 326 L C -0.168 176.682 176.870 -0.033 0.000 1.149 326 L CA -0.079 54.737 54.840 -0.040 0.000 0.872 326 L CB -0.215 41.820 42.059 -0.041 0.000 0.992 326 L HN 0.121 nan 8.230 nan 0.000 0.447 327 R N 0.590 121.052 120.500 -0.064 0.000 3.267 327 R HA -0.134 4.206 4.340 0.000 0.000 0.254 327 R C -0.940 175.382 176.300 0.036 0.000 0.993 327 R CA 0.647 56.719 56.100 -0.047 0.000 0.670 327 R CB -2.518 27.777 30.300 -0.008 0.000 1.125 327 R HN 0.335 nan 8.270 nan 0.000 0.434 328 L N -0.774 120.443 121.223 -0.010 0.000 2.362 328 L HA 0.690 5.030 4.340 0.000 0.000 0.271 328 L C 1.298 178.206 176.870 0.063 0.000 1.002 328 L CA -0.743 54.125 54.840 0.046 0.000 0.818 328 L CB 2.198 44.251 42.059 -0.010 0.000 1.298 328 L HN 0.222 nan 8.230 nan 0.000 0.420 329 G N 0.978 109.897 108.800 0.199 0.000 2.528 329 G HA2 0.487 4.447 3.960 0.000 0.000 0.289 329 G HA3 0.487 4.447 3.960 0.000 0.000 0.289 329 G C -1.165 173.820 174.900 0.142 0.000 1.192 329 G CA -0.344 44.915 45.100 0.265 0.000 0.921 329 G HN 0.536 nan 8.290 nan 0.000 0.512 330 K N 0.358 120.861 120.400 0.172 0.000 2.601 330 K HA 0.447 4.767 4.320 0.000 0.000 0.249 330 K C -0.597 176.227 176.600 0.374 0.000 0.966 330 K CA -0.594 55.797 56.287 0.175 0.000 0.827 330 K CB 1.347 33.824 32.500 -0.038 0.000 1.178 330 K HN 0.626 nan 8.250 nan 0.000 0.437 331 R N 1.230 121.977 120.500 0.411 0.000 2.855 331 R HA 0.474 4.814 4.340 0.000 0.000 0.266 331 R C -0.050 176.459 176.300 0.348 0.000 1.034 331 R CA -1.136 55.192 56.100 0.380 0.000 0.944 331 R CB 1.596 32.011 30.300 0.191 0.000 1.219 331 R HN 0.668 nan 8.270 nan 0.000 0.474 332 G N -0.567 108.283 108.800 0.083 0.000 2.580 332 G HA2 0.142 4.102 3.960 0.000 0.000 0.278 332 G HA3 0.142 4.102 3.960 0.000 0.000 0.278 332 G C 0.554 175.422 174.900 -0.054 0.000 1.212 332 G CA -0.364 44.717 45.100 -0.030 0.000 0.939 332 G HN 0.463 nan 8.290 nan 0.000 0.513 333 T N 0.520 114.982 114.554 -0.153 0.000 2.759 333 T HA -0.106 4.244 4.350 0.000 0.000 0.269 333 T C 2.347 176.996 174.700 -0.084 0.000 1.042 333 T CA 1.761 63.700 62.100 -0.268 0.000 1.140 333 T CB -0.333 68.352 68.868 -0.305 0.000 0.864 333 T HN 0.605 nan 8.240 nan 0.000 0.455 334 G N 0.156 108.931 108.800 -0.041 0.000 2.920 334 G HA2 0.452 4.412 3.960 0.000 0.000 0.208 334 G HA3 0.452 4.412 3.960 0.000 0.000 0.208 334 G C 0.630 175.545 174.900 0.024 0.000 1.159 334 G CA 0.289 45.407 45.100 0.030 0.000 0.784 334 G HN 0.865 nan 8.290 nan 0.000 0.535 335 G N -0.737 108.064 108.800 0.002 0.000 2.462 335 G HA2 -0.116 3.844 3.960 0.000 0.000 0.685 335 G HA3 -0.116 3.844 3.960 0.000 0.000 0.685 335 G C 0.276 175.140 174.900 -0.061 0.000 1.295 335 G CA 0.286 45.399 45.100 0.021 0.000 0.941 335 G HN 0.201 nan 8.290 nan 0.000 0.554 336 E N -0.378 119.815 120.200 -0.012 0.000 2.485 336 E HA -0.352 3.998 4.350 0.000 0.000 0.251 336 E C 2.046 178.520 176.600 -0.210 0.000 1.042 336 E CA 3.098 59.477 56.400 -0.035 0.000 1.158 336 E CB -0.377 29.325 29.700 0.003 0.000 1.065 336 E HN 1.445 nan 8.360 nan 0.000 0.502 337 S N -0.025 115.454 115.700 -0.368 0.000 3.812 337 S HA 0.312 4.782 4.470 0.000 0.000 0.195 337 S C -0.541 173.224 174.600 -1.392 0.000 1.460 337 S CA -0.064 57.558 58.200 -0.963 0.000 1.052 337 S CB 0.297 63.180 63.200 -0.529 0.000 1.385 337 S HN 0.343 nan 8.310 nan 0.000 0.490 338 S N 1.107 116.163 115.700 -1.073 0.000 2.705 338 S HA 0.788 5.258 4.470 0.000 0.000 0.280 338 S C -0.700 173.604 174.600 -0.493 0.000 1.174 338 S CA -1.106 56.686 58.200 -0.679 0.000 0.823 338 S CB 0.778 63.775 63.200 -0.337 0.000 1.162 338 S HN 0.411 nan 8.310 nan 0.000 0.487 339 L N 0.172 121.227 121.223 -0.280 0.000 2.341 339 L HA 0.843 5.183 4.340 0.000 0.000 0.267 339 L C 0.257 177.030 176.870 -0.160 0.000 1.022 339 L CA -1.444 53.217 54.840 -0.298 0.000 0.844 339 L CB 1.071 43.069 42.059 -0.101 0.000 1.436 339 L HN 0.930 nan 8.230 nan 0.000 0.483 340 A N 0.630 123.403 122.820 -0.079 0.000 2.347 340 A HA 0.461 4.781 4.320 0.000 0.000 0.287 340 A C 0.106 177.555 177.584 -0.225 0.000 1.199 340 A CA -0.199 51.640 52.037 -0.330 0.000 0.851 340 A CB -0.252 18.165 19.000 -0.971 0.000 1.118 340 A HN 0.625 nan 8.150 nan 0.000 0.525 341 T N 0.425 114.860 114.554 -0.199 0.000 2.799 341 T HA 0.437 4.787 4.350 0.000 0.000 0.286 341 T C 0.120 174.742 174.700 -0.131 0.000 0.973 341 T CA -0.058 61.962 62.100 -0.133 0.000 1.035 341 T CB 0.936 69.744 68.868 -0.099 0.000 0.932 341 T HN 0.725 nan 8.240 nan 0.000 0.469 342 D N 1.713 122.059 120.400 -0.090 0.000 2.907 342 D HA -0.209 4.431 4.640 0.000 0.000 0.226 342 D C 0.247 176.514 176.300 -0.055 0.000 1.141 342 D CA 1.275 55.236 54.000 -0.066 0.000 0.779 342 D CB -1.408 39.358 40.800 -0.057 0.000 1.095 342 D HN 0.973 nan 8.370 nan 0.000 0.430 343 S N -2.006 113.658 115.700 -0.061 0.000 3.476 343 S HA -0.211 4.259 4.470 0.000 0.000 0.309 343 S C 0.262 174.920 174.600 0.097 0.000 1.222 343 S CA 1.505 59.728 58.200 0.038 0.000 0.922 343 S CB -0.996 62.228 63.200 0.039 0.000 1.023 343 S HN 0.480 nan 8.310 nan 0.000 0.591 344 T N 1.392 115.895 114.554 -0.085 0.000 2.794 344 T HA 0.657 5.007 4.350 0.000 0.000 0.280 344 T C -0.578 174.021 174.700 -0.169 0.000 0.987 344 T CA -0.240 61.849 62.100 -0.018 0.000 0.993 344 T CB 0.810 69.630 68.868 -0.080 0.000 0.939 344 T HN 0.196 nan 8.240 nan 0.000 0.449 345 Y N 0.758 121.079 120.300 0.036 0.000 2.524 345 Y HA 0.424 4.974 4.550 0.000 0.000 0.344 345 Y C 0.200 176.167 175.900 0.111 0.000 1.012 345 Y CA -1.493 56.666 58.100 0.098 0.000 1.068 345 Y CB 1.238 39.791 38.460 0.154 0.000 1.249 345 Y HN 0.490 nan 8.280 nan 0.000 0.468 346 D N 2.672 123.250 120.400 0.298 0.000 2.428 346 D HA 0.208 4.848 4.640 0.000 0.000 0.221 346 D C -0.994 175.443 176.300 0.229 0.000 1.123 346 D CA -0.049 54.124 54.000 0.288 0.000 0.869 346 D CB 0.261 41.204 40.800 0.237 0.000 1.032 346 D HN 0.273 nan 8.370 nan 0.000 0.506 347 I N 3.154 123.825 120.570 0.168 0.000 2.336 347 I HA 0.240 4.410 4.170 0.000 0.000 0.292 347 I C 0.745 176.895 176.117 0.055 0.000 0.991 347 I CA -0.540 60.820 61.300 0.100 0.000 1.227 347 I CB 0.760 38.794 38.000 0.056 0.000 1.366 347 I HN 0.349 nan 8.210 nan 0.000 0.466 348 S N 5.329 121.067 115.700 0.064 0.000 2.697 348 S HA 0.523 4.993 4.470 0.000 0.000 0.289 348 S C -0.632 174.001 174.600 0.055 0.000 1.149 348 S CA -1.029 57.194 58.200 0.037 0.000 0.850 348 S CB 2.044 65.261 63.200 0.028 0.000 1.151 348 S HN 0.613 nan 8.310 nan 0.000 0.491 349 N N 1.523 120.238 118.700 0.025 0.000 2.420 349 N HA -0.040 4.700 4.740 0.000 0.000 0.262 349 N C 0.697 176.262 175.510 0.092 0.000 1.144 349 N CA -0.613 52.467 53.050 0.049 0.000 0.952 349 N CB 0.383 38.868 38.487 -0.002 0.000 1.081 349 N HN 0.950 nan 8.380 nan 0.000 0.480 350 W N 3.472 124.753 121.300 -0.031 0.000 2.355 350 W HA 0.003 4.663 4.660 0.000 0.000 0.309 350 W C -0.147 176.367 176.519 -0.007 0.000 1.206 350 W CA 1.120 58.448 57.345 -0.029 0.000 1.284 350 W CB -0.030 29.397 29.460 -0.055 0.000 1.145 350 W HN 0.577 nan 8.180 nan 0.000 0.502 351 A N 1.328 124.224 122.820 0.126 0.000 2.351 351 A HA 0.357 4.677 4.320 0.000 0.000 0.257 351 A C 0.814 178.432 177.584 0.056 0.000 1.087 351 A CA -0.031 52.066 52.037 0.100 0.000 0.798 351 A CB 0.550 19.657 19.000 0.179 0.000 1.033 351 A HN 0.438 nan 8.150 nan 0.000 0.488 352 R N 0.805 121.365 120.500 0.099 0.000 2.676 352 R HA 0.285 4.625 4.340 0.000 0.000 0.241 352 R C -0.395 175.825 176.300 -0.133 0.000 0.964 352 R CA -0.288 55.804 56.100 -0.013 0.000 1.054 352 R CB 0.336 30.616 30.300 -0.033 0.000 1.603 352 R HN 0.570 nan 8.270 nan 0.000 0.577 353 L N 0.854 121.878 121.223 -0.332 0.000 2.329 353 L HA 0.507 4.847 4.340 0.000 0.000 0.279 353 L C 0.236 176.998 176.870 -0.179 0.000 1.014 353 L CA 0.276 54.801 54.840 -0.524 0.000 0.814 353 L CB 1.761 43.124 42.059 -1.160 0.000 1.257 353 L HN 0.499 nan 8.230 nan 0.000 0.424 354 G N 3.137 112.002 108.800 0.109 0.000 2.194 354 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 354 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 354 G C 0.030 175.047 174.900 0.195 0.000 0.987 354 G CA -0.123 45.153 45.100 0.293 0.000 0.635 354 G HN 0.529 nan 8.290 nan 0.000 0.520 355 K N 0.332 120.818 120.400 0.145 0.000 2.400 355 K HA 0.668 4.988 4.320 0.000 0.000 0.246 355 K C 0.417 177.041 176.600 0.039 0.000 0.995 355 K CA -0.094 56.239 56.287 0.077 0.000 0.840 355 K CB 1.979 34.529 32.500 0.084 0.000 1.293 355 K HN 0.405 nan 8.250 nan 0.000 0.445 356 S N 0.038 115.748 115.700 0.017 0.000 2.645 356 S HA 0.115 4.585 4.470 0.000 0.000 0.266 356 S C 0.844 175.490 174.600 0.077 0.000 1.258 356 S CA -0.216 58.000 58.200 0.026 0.000 0.990 356 S CB 1.073 64.289 63.200 0.027 0.000 0.967 356 S HN 0.575 nan 8.310 nan 0.000 0.556 357 E N 0.572 120.847 120.200 0.125 0.000 2.047 357 E HA -0.051 4.299 4.350 0.000 0.000 0.191 357 E C 2.210 178.856 176.600 0.077 0.000 0.987 357 E CA 1.137 57.623 56.400 0.143 0.000 0.799 357 E CB -0.201 29.670 29.700 0.286 0.000 0.752 357 E HN 0.674 nan 8.360 nan 0.000 0.449 358 R N 0.868 121.466 120.500 0.163 0.000 2.081 358 R HA -0.156 4.184 4.340 0.000 0.000 0.235 358 R C 1.954 178.272 176.300 0.029 0.000 1.131 358 R CA 1.358 57.538 56.100 0.133 0.000 0.960 358 R CB -0.050 30.383 30.300 0.221 0.000 0.856 358 R HN 0.219 nan 8.270 nan 0.000 0.436 359 E N 0.474 120.698 120.200 0.040 0.000 2.065 359 E HA -0.268 4.082 4.350 0.000 0.000 0.201 359 E C 2.070 178.669 176.600 -0.001 0.000 1.016 359 E CA 1.778 58.193 56.400 0.025 0.000 0.818 359 E CB -0.174 29.546 29.700 0.034 0.000 0.749 359 E HN 0.387 nan 8.360 nan 0.000 0.453 360 L N 0.358 121.571 121.223 -0.017 0.000 2.109 360 L HA -0.149 4.191 4.340 0.000 0.000 0.207 360 L C 2.475 179.287 176.870 -0.098 0.000 1.086 360 L CA 0.512 55.329 54.840 -0.038 0.000 0.760 360 L CB -0.142 41.897 42.059 -0.033 0.000 0.910 360 L HN 0.055 nan 8.230 nan 0.000 0.437 361 V N -0.639 119.157 119.914 -0.196 0.000 2.407 361 V HA -0.299 3.821 4.120 0.000 0.000 0.248 361 V C 2.347 178.364 176.094 -0.129 0.000 1.055 361 V CA 1.717 63.849 62.300 -0.279 0.000 1.049 361 V CB -0.489 30.940 31.823 -0.657 0.000 0.662 361 V HN 0.428 nan 8.190 nan 0.000 0.455 362 Q N 0.098 119.852 119.800 -0.076 0.000 2.119 362 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 362 Q C 2.085 178.089 176.000 0.007 0.000 0.972 362 Q CA 1.652 57.447 55.803 -0.013 0.000 0.847 362 Q CB -0.459 28.282 28.738 0.006 0.000 0.903 362 Q HN 0.450 nan 8.270 nan 0.000 0.433 363 V N 0.587 120.501 119.914 -0.001 0.000 2.392 363 V HA -0.263 3.857 4.120 0.000 0.000 0.249 363 V C 2.217 178.320 176.094 0.015 0.000 1.059 363 V CA 1.822 64.129 62.300 0.011 0.000 1.051 363 V CB -0.610 31.221 31.823 0.014 0.000 0.658 363 V HN 0.500 nan 8.190 nan 0.000 0.455 364 L N -0.299 120.927 121.223 0.006 0.000 2.044 364 L HA -0.105 4.235 4.340 0.000 0.000 0.205 364 L C 2.471 179.379 176.870 0.063 0.000 1.075 364 L CA 1.833 56.682 54.840 0.015 0.000 0.747 364 L CB -0.275 41.778 42.059 -0.010 0.000 0.903 364 L HN 0.219 nan 8.230 nan 0.000 0.435 365 V N 0.560 120.545 119.914 0.119 0.000 2.287 365 V HA -0.308 3.812 4.120 0.000 0.000 0.248 365 V C 2.255 178.450 176.094 0.167 0.000 1.053 365 V CA 2.142 64.592 62.300 0.249 0.000 1.027 365 V CB -0.727 31.196 31.823 0.167 0.000 0.646 365 V HN 0.450 nan 8.190 nan 0.000 0.447 366 D N 0.616 121.067 120.400 0.084 0.000 2.144 366 D HA -0.095 4.545 4.640 0.000 0.000 0.199 366 D C 2.185 178.507 176.300 0.038 0.000 0.984 366 D CA 1.559 55.593 54.000 0.056 0.000 0.834 366 D CB -0.582 40.238 40.800 0.033 0.000 0.955 366 D HN 0.483 nan 8.370 nan 0.000 0.465 367 G N 0.465 109.280 108.800 0.026 0.000 2.402 367 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 367 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 367 G C 1.799 176.688 174.900 -0.018 0.000 1.162 367 G CA 0.524 45.623 45.100 -0.001 0.000 0.777 367 G HN 0.244 nan 8.290 nan 0.000 0.539 368 V N 1.514 121.412 119.914 -0.027 0.000 2.548 368 V HA -0.130 3.990 4.120 0.000 0.000 0.249 368 V C 2.570 178.621 176.094 -0.072 0.000 1.055 368 V CA 1.509 63.744 62.300 -0.108 0.000 1.065 368 V CB -0.447 31.197 31.823 -0.298 0.000 0.681 368 V HN 0.269 nan 8.190 nan 0.000 0.462 369 N N 0.436 119.162 118.700 0.045 0.000 2.149 369 N HA -0.163 4.577 4.740 0.000 0.000 0.188 369 N C 1.666 177.161 175.510 -0.025 0.000 1.019 369 N CA 1.356 54.441 53.050 0.057 0.000 0.857 369 N CB -0.476 38.066 38.487 0.092 0.000 0.997 369 N HN 0.409 nan 8.380 nan 0.000 0.426 370 L N 1.030 122.237 121.223 -0.026 0.000 2.056 370 L HA 0.022 4.362 4.340 0.000 0.000 0.207 370 L C 1.925 178.753 176.870 -0.069 0.000 1.078 370 L CA 1.271 56.085 54.840 -0.043 0.000 0.749 370 L CB -0.584 41.457 42.059 -0.030 0.000 0.901 370 L HN 0.090 nan 8.230 nan 0.000 0.433 371 L N -1.013 120.168 121.223 -0.070 0.000 2.131 371 L HA -0.196 4.144 4.340 0.000 0.000 0.210 371 L C 2.466 179.255 176.870 -0.135 0.000 1.092 371 L CA 1.201 55.998 54.840 -0.072 0.000 0.759 371 L CB -0.508 41.528 42.059 -0.038 0.000 0.903 371 L HN 0.282 nan 8.230 nan 0.000 0.435 372 I N -0.179 120.270 120.570 -0.203 0.000 2.500 372 I HA -0.167 4.003 4.170 0.000 0.000 0.252 372 I C 2.758 178.689 176.117 -0.310 0.000 1.142 372 I CA 0.816 61.881 61.300 -0.391 0.000 1.451 372 I CB -0.321 37.370 38.000 -0.514 0.000 1.093 372 I HN 0.161 nan 8.210 nan 0.000 0.430 373 A N -0.009 122.701 122.820 -0.183 0.000 1.930 373 A HA -0.199 4.121 4.320 0.000 0.000 0.217 373 A C 2.374 179.889 177.584 -0.116 0.000 1.175 373 A CA 1.597 53.557 52.037 -0.129 0.000 0.627 373 A CB -1.010 17.941 19.000 -0.083 0.000 0.815 373 A HN 0.527 nan 8.150 nan 0.000 0.443 374 C N -0.822 118.409 119.300 -0.115 0.000 2.475 374 C HA -0.029 4.431 4.460 0.000 0.000 0.279 374 C C 2.397 177.325 174.990 -0.104 0.000 1.322 374 C CA 0.832 59.783 59.018 -0.111 0.000 1.734 374 C CB -0.875 26.792 27.740 -0.122 0.000 2.005 374 C HN 0.676 nan 8.230 nan 0.000 0.495 375 D N 0.856 121.197 120.400 -0.099 0.000 2.219 375 D HA -0.112 4.528 4.640 0.000 0.000 0.205 375 D C 2.060 178.326 176.300 -0.057 0.000 0.970 375 D CA 1.013 54.995 54.000 -0.030 0.000 0.851 375 D CB -0.087 40.731 40.800 0.031 0.000 0.943 375 D HN 0.480 nan 8.370 nan 0.000 0.488 376 K N 0.234 120.575 120.400 -0.098 0.000 2.057 376 K HA -0.099 4.221 4.320 0.000 0.000 0.206 376 K C 2.262 178.786 176.600 -0.127 0.000 1.050 376 K CA 0.766 56.999 56.287 -0.090 0.000 0.935 376 K CB 0.207 32.655 32.500 -0.087 0.000 0.715 376 K HN -0.030 nan 8.250 nan 0.000 0.439 377 K N 1.109 121.443 120.400 -0.110 0.000 1.985 377 K HA -0.116 4.204 4.320 0.000 0.000 0.210 377 K C 2.190 178.717 176.600 -0.122 0.000 1.047 377 K CA 1.238 57.466 56.287 -0.099 0.000 0.932 377 K CB -0.628 31.826 32.500 -0.077 0.000 0.716 377 K HN 0.160 nan 8.250 nan 0.000 0.439 378 L N 1.010 122.164 121.223 -0.116 0.000 2.043 378 L HA -0.241 4.099 4.340 0.000 0.000 0.212 378 L C 2.660 179.348 176.870 -0.303 0.000 1.075 378 L CA 1.621 56.405 54.840 -0.093 0.000 0.752 378 L CB -0.517 41.565 42.059 0.039 0.000 0.891 378 L HN 0.372 nan 8.230 nan 0.000 0.432 379 E N 0.500 120.308 120.200 -0.653 0.000 2.153 379 E HA -0.195 4.155 4.350 0.000 0.000 0.194 379 E C 1.771 178.097 176.600 -0.458 0.000 0.988 379 E CA 1.116 56.855 56.400 -1.102 0.000 0.811 379 E CB 0.028 29.113 29.700 -1.025 0.000 0.746 379 E HN 0.446 nan 8.360 nan 0.000 0.466 380 A N 0.109 122.772 122.820 -0.261 0.000 2.370 380 A HA 0.369 4.689 4.320 0.000 0.000 0.238 380 A C 1.219 178.750 177.584 -0.087 0.000 1.289 380 A CA 0.488 52.442 52.037 -0.138 0.000 0.885 380 A CB -0.431 18.510 19.000 -0.099 0.000 0.961 380 A HN 0.403 nan 8.150 nan 0.000 0.499 381 G N -0.656 108.093 108.800 -0.086 0.000 2.298 381 G HA2 -0.232 3.728 3.960 0.000 0.000 0.287 381 G HA3 -0.232 3.728 3.960 0.000 0.000 0.287 381 G C -0.157 174.731 174.900 -0.019 0.000 1.075 381 G CA 0.639 45.721 45.100 -0.030 0.000 0.960 381 G HN 0.707 nan 8.290 nan 0.000 0.502 382 Q N -0.909 118.875 119.800 -0.026 0.000 2.458 382 Q HA 0.735 5.075 4.340 0.000 0.000 0.282 382 Q C 0.401 176.401 176.000 -0.002 0.000 1.106 382 Q CA -0.190 55.603 55.803 -0.016 0.000 0.814 382 Q CB 1.794 30.514 28.738 -0.030 0.000 1.425 382 Q HN 0.704 nan 8.270 nan 0.000 0.437 383 S N 0.420 116.124 115.700 0.006 0.000 2.687 383 S HA 0.530 5.000 4.470 0.000 0.000 0.283 383 S C 0.303 174.900 174.600 -0.005 0.000 1.170 383 S CA -0.538 57.676 58.200 0.022 0.000 1.008 383 S CB 0.532 63.753 63.200 0.035 0.000 1.026 383 S HN 0.656 nan 8.310 nan 0.000 0.541 384 I N -1.545 119.018 120.570 -0.012 0.000 4.026 384 I HA 0.424 4.594 4.170 0.000 0.000 0.324 384 I C 0.825 176.911 176.117 -0.052 0.000 1.474 384 I CA -0.270 60.992 61.300 -0.064 0.000 1.107 384 I CB 0.060 37.971 38.000 -0.148 0.000 1.345 384 I HN 0.674 nan 8.210 nan 0.000 0.531 385 D N 3.130 123.532 120.400 0.003 0.000 2.087 385 D HA -0.321 4.319 4.640 0.000 0.000 0.192 385 D C 1.839 178.139 176.300 -0.001 0.000 0.993 385 D CA 2.622 56.634 54.000 0.020 0.000 0.828 385 D CB 0.038 40.862 40.800 0.041 0.000 0.968 385 D HN 0.572 nan 8.370 nan 0.000 0.448 386 D N 0.373 120.772 120.400 -0.003 0.000 2.254 386 D HA -0.249 4.391 4.640 0.000 0.000 0.201 386 D C 1.908 178.198 176.300 -0.016 0.000 0.998 386 D CA 1.106 55.102 54.000 -0.008 0.000 0.885 386 D CB -0.496 40.300 40.800 -0.008 0.000 0.915 386 D HN 0.464 nan 8.370 nan 0.000 0.460 387 M N 0.064 119.646 119.600 -0.029 0.000 2.476 387 M HA 0.171 4.651 4.480 0.000 0.000 0.262 387 M C 1.200 177.477 176.300 -0.038 0.000 1.111 387 M CA 0.141 55.418 55.300 -0.038 0.000 1.127 387 M CB 0.189 32.755 32.600 -0.056 0.000 1.376 387 M HN -0.120 nan 8.290 nan 0.000 0.465 388 I N 3.148 123.696 120.570 -0.036 0.000 2.598 388 I HA 0.074 4.244 4.170 0.000 0.000 0.284 388 I C -1.932 174.175 176.117 -0.017 0.000 1.140 388 I CA -1.732 59.551 61.300 -0.029 0.000 1.420 388 I CB 0.017 38.010 38.000 -0.012 0.000 1.387 388 I HN -0.160 nan 8.210 nan 0.000 0.553 389 P HA 0.012 nan 4.420 nan 0.000 0.264 389 P C -0.436 176.859 177.300 -0.008 0.000 1.183 389 P CA -0.021 63.071 63.100 -0.013 0.000 0.763 389 P CB 0.466 32.156 31.700 -0.017 0.000 0.807 390 K N 0.000 120.397 120.400 -0.004 0.000 2.780 390 K HA 0.000 4.320 4.320 0.000 0.000 0.191 390 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 390 K CB 0.000 32.500 32.500 0.000 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543