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 1s8j_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITGRPEWIWL ALGTALMGLG TLYFLVKGMG VSDPDAKKFY AITTLVPAIA DATA SEQUENCE FTMYLSMLLG YXXXXXXXXX XXXXIYWARY ASWLFTTPLL LLDLALLVDA DATA SEQUENCE DQGTILALVG ADGIMIGTGL VGALTKVYSY RFVWWAISTA AMLYILYVLF DATA SEQUENCE FGFTSKAESM RPEVASTFKV LRNVTVVLWS AYPVVWLIGS EGAGIVPLNI DATA SEQUENCE ETLLFMVLDV SAKVGFGLIL LRSRAIFGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.785 176.117 -0.553 0.000 1.063 4 I CA 0.000 61.151 61.300 -0.249 0.000 1.566 4 I CB 0.000 37.862 38.000 -0.230 0.000 1.214 5 T N -1.273 112.842 114.554 -0.731 0.000 3.160 5 T HA 0.172 4.523 4.350 0.001 0.000 0.257 5 T C 1.438 175.894 174.700 -0.408 0.000 1.147 5 T CA 0.786 62.292 62.100 -0.989 0.000 1.064 5 T CB -0.234 68.072 68.868 -0.936 0.000 0.949 5 T HN 0.456 nan 8.240 nan 0.000 0.526 6 G N 1.029 109.674 108.800 -0.258 0.000 2.986 6 G HA2 0.157 4.117 3.960 0.001 0.000 0.213 6 G HA3 0.157 4.117 3.960 0.001 0.000 0.213 6 G C 0.666 175.515 174.900 -0.084 0.000 1.156 6 G CA -0.726 44.292 45.100 -0.137 0.000 0.763 6 G HN 0.403 nan 8.290 nan 0.000 0.547 7 R N 0.710 121.173 120.500 -0.062 0.000 2.340 7 R HA 0.195 4.536 4.340 0.001 0.000 0.300 7 R C -1.802 174.489 176.300 -0.015 0.000 1.069 7 R CA -1.582 54.530 56.100 0.019 0.000 0.984 7 R CB 1.063 31.439 30.300 0.126 0.000 1.003 7 R HN -0.046 nan 8.270 nan 0.000 0.459 8 P HA -0.268 nan 4.420 nan 0.000 0.216 8 P C 1.100 178.241 177.300 -0.265 0.000 1.157 8 P CA 1.311 64.285 63.100 -0.210 0.000 0.880 8 P CB 0.196 31.949 31.700 0.089 0.000 0.791 9 E N -1.768 118.505 120.200 0.121 0.000 2.070 9 E HA -0.244 4.107 4.350 0.001 0.000 0.197 9 E C 1.926 178.574 176.600 0.081 0.000 1.004 9 E CA 1.268 57.840 56.400 0.287 0.000 0.805 9 E CB -0.642 29.326 29.700 0.448 0.000 0.744 9 E HN 0.225 nan 8.360 nan 0.000 0.451 10 W N 0.931 122.020 121.300 -0.352 0.000 2.358 10 W HA -0.121 4.539 4.660 0.001 0.000 0.303 10 W C 1.922 178.252 176.519 -0.314 0.000 1.208 10 W CA 1.489 58.489 57.345 -0.576 0.000 1.274 10 W CB -0.127 28.924 29.460 -0.683 0.000 1.138 10 W HN 0.069 nan 8.180 nan 0.000 0.515 11 I N -0.748 119.795 120.570 -0.046 0.000 2.226 11 I HA -0.326 3.844 4.170 0.001 0.000 0.245 11 I C 1.970 177.916 176.117 -0.285 0.000 1.100 11 I CA 1.748 62.912 61.300 -0.227 0.000 1.374 11 I CB -0.758 36.940 38.000 -0.504 0.000 1.057 11 I HN 0.081 nan 8.210 nan 0.000 0.413 12 W N 0.584 121.904 121.300 0.033 0.000 2.402 12 W HA -0.093 4.568 4.660 0.001 0.000 0.286 12 W C 2.361 178.901 176.519 0.035 0.000 1.221 12 W CA 0.049 57.422 57.345 0.047 0.000 1.257 12 W CB -0.316 29.207 29.460 0.105 0.000 1.120 12 W HN 0.049 nan 8.180 nan 0.000 0.551 13 L N 0.033 121.346 121.223 0.151 0.000 2.093 13 L HA -0.123 4.217 4.340 0.001 0.000 0.208 13 L C 2.691 179.495 176.870 -0.112 0.000 1.085 13 L CA 1.152 56.053 54.840 0.102 0.000 0.755 13 L CB -1.184 40.805 42.059 -0.116 0.000 0.904 13 L HN -0.006 nan 8.230 nan 0.000 0.435 14 A N -0.012 122.570 122.820 -0.397 0.000 1.898 14 A HA -0.190 4.130 4.320 0.001 0.000 0.216 14 A C 2.203 179.689 177.584 -0.163 0.000 1.181 14 A CA 1.362 53.136 52.037 -0.438 0.000 0.620 14 A CB -0.578 18.004 19.000 -0.697 0.000 0.819 14 A HN 0.291 nan 8.150 nan 0.000 0.442 15 L N 0.036 121.219 121.223 -0.067 0.000 2.027 15 L HA -0.001 4.339 4.340 0.001 0.000 0.206 15 L C 2.480 179.329 176.870 -0.034 0.000 1.074 15 L CA 2.190 57.037 54.840 0.012 0.000 0.745 15 L CB -0.968 41.174 42.059 0.138 0.000 0.898 15 L HN 0.322 nan 8.230 nan 0.000 0.433 16 G N -2.074 106.671 108.800 -0.092 0.000 2.442 16 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 16 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 16 G C 1.454 176.150 174.900 -0.340 0.000 1.141 16 G CA 1.259 46.130 45.100 -0.382 0.000 0.763 16 G HN 0.425 nan 8.290 nan 0.000 0.554 17 T N 1.547 116.011 114.554 -0.150 0.000 2.708 17 T HA 0.029 4.380 4.350 0.001 0.000 0.266 17 T C 2.829 177.618 174.700 0.148 0.000 1.037 17 T CA 1.533 63.635 62.100 0.004 0.000 1.146 17 T CB -0.360 68.472 68.868 -0.059 0.000 0.865 17 T HN 0.377 nan 8.240 nan 0.000 0.435 18 A N 1.298 124.153 122.820 0.058 0.000 1.877 18 A HA 0.031 4.351 4.320 0.001 0.000 0.216 18 A C 2.314 179.917 177.584 0.031 0.000 1.186 18 A CA 1.187 53.264 52.037 0.067 0.000 0.620 18 A CB -0.843 18.174 19.000 0.028 0.000 0.822 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 L N -1.910 119.309 121.223 -0.005 0.000 2.056 19 L HA -0.176 4.165 4.340 0.001 0.000 0.207 19 L C 2.737 179.586 176.870 -0.036 0.000 1.078 19 L CA 1.373 56.195 54.840 -0.030 0.000 0.749 19 L CB -0.479 41.559 42.059 -0.036 0.000 0.901 19 L HN 0.315 nan 8.230 nan 0.000 0.433 20 M N 0.253 119.852 119.600 -0.003 0.000 2.175 20 M HA -0.063 4.418 4.480 0.001 0.000 0.264 20 M C 2.109 178.423 176.300 0.024 0.000 1.063 20 M CA 1.657 56.985 55.300 0.047 0.000 1.119 20 M CB -1.092 31.581 32.600 0.122 0.000 1.377 20 M HN 0.188 nan 8.290 nan 0.000 0.415 21 G N -0.615 108.214 108.800 0.047 0.000 2.404 21 G HA2 -0.174 3.787 3.960 0.001 0.000 0.215 21 G HA3 -0.174 3.787 3.960 0.001 0.000 0.215 21 G C 1.426 176.180 174.900 -0.244 0.000 1.174 21 G CA 0.809 45.721 45.100 -0.313 0.000 0.780 21 G HN 0.435 nan 8.290 nan 0.000 0.537 22 L N 1.741 122.885 121.223 -0.131 0.000 2.083 22 L HA 0.148 4.488 4.340 0.001 0.000 0.209 22 L C 2.733 179.512 176.870 -0.151 0.000 1.083 22 L CA 2.267 57.040 54.840 -0.111 0.000 0.752 22 L CB -0.991 41.023 42.059 -0.075 0.000 0.899 22 L HN 0.169 nan 8.230 nan 0.000 0.433 23 G N -1.895 106.768 108.800 -0.229 0.000 2.421 23 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 23 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 23 G C 1.429 175.925 174.900 -0.673 0.000 1.171 23 G CA 1.142 45.948 45.100 -0.490 0.000 0.775 23 G HN 0.421 nan 8.290 nan 0.000 0.543 24 T N 1.408 115.750 114.554 -0.353 0.000 2.652 24 T HA -0.130 4.221 4.350 0.001 0.000 0.267 24 T C 2.328 176.969 174.700 -0.098 0.000 1.039 24 T CA 1.181 63.179 62.100 -0.171 0.000 1.153 24 T CB -0.268 68.519 68.868 -0.134 0.000 0.863 24 T HN 0.039 nan 8.240 nan 0.000 0.428 25 L N -0.049 121.102 121.223 -0.120 0.000 2.046 25 L HA -0.024 4.317 4.340 0.001 0.000 0.208 25 L C 2.140 179.024 176.870 0.023 0.000 1.077 25 L CA 1.518 56.328 54.840 -0.051 0.000 0.747 25 L CB -1.063 40.956 42.059 -0.066 0.000 0.896 25 L HN 0.321 nan 8.230 nan 0.000 0.432 26 Y N -0.671 119.572 120.300 -0.096 0.000 2.181 26 Y HA -0.251 4.300 4.550 0.001 0.000 0.288 26 Y C 2.341 178.361 175.900 0.200 0.000 1.146 26 Y CA 1.350 59.451 58.100 0.002 0.000 1.164 26 Y CB -0.529 37.900 38.460 -0.053 0.000 0.982 26 Y HN 0.137 nan 8.280 nan 0.000 0.515 27 F N -1.374 118.577 119.950 0.001 0.000 2.171 27 F HA -0.234 4.294 4.527 0.001 0.000 0.300 27 F C 2.198 178.002 175.800 0.007 0.000 1.090 27 F CA 0.370 58.383 58.000 0.021 0.000 1.293 27 F CB -0.327 38.757 39.000 0.140 0.000 1.013 27 F HN 0.185 nan 8.300 nan 0.000 0.486 28 L N 0.139 121.458 121.223 0.161 0.000 2.027 28 L HA -0.147 4.194 4.340 0.001 0.000 0.206 28 L C 2.226 179.069 176.870 -0.044 0.000 1.074 28 L CA 1.323 56.193 54.840 0.051 0.000 0.745 28 L CB -0.666 41.409 42.059 0.027 0.000 0.898 28 L HN -0.126 nan 8.230 nan 0.000 0.433 29 V N -0.327 119.548 119.914 -0.065 0.000 2.295 29 V HA -0.330 3.790 4.120 0.001 0.000 0.246 29 V C 2.634 178.632 176.094 -0.161 0.000 1.049 29 V CA 2.090 64.331 62.300 -0.097 0.000 1.024 29 V CB -0.608 31.172 31.823 -0.072 0.000 0.648 29 V HN 0.462 nan 8.190 nan 0.000 0.447 30 K N -0.117 120.140 120.400 -0.239 0.000 2.097 30 K HA -0.151 4.169 4.320 0.001 0.000 0.206 30 K C 2.109 178.503 176.600 -0.342 0.000 1.049 30 K CA 1.472 57.633 56.287 -0.210 0.000 0.933 30 K CB -0.514 31.886 32.500 -0.166 0.000 0.717 30 K HN 0.549 nan 8.250 nan 0.000 0.442 31 G N 1.676 110.165 108.800 -0.518 0.000 2.443 31 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 31 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 31 G C 0.817 175.398 174.900 -0.531 0.000 1.131 31 G CA 0.430 44.899 45.100 -1.052 0.000 0.775 31 G HN 0.385 nan 8.290 nan 0.000 0.547 32 M N -0.389 119.043 119.600 -0.280 0.000 2.228 32 M HA 0.506 4.986 4.480 0.001 0.000 0.351 32 M C 0.806 177.022 176.300 -0.140 0.000 1.233 32 M CA 0.708 55.909 55.300 -0.165 0.000 1.129 32 M CB 0.905 33.446 32.600 -0.100 0.000 1.604 32 M HN 0.442 nan 8.290 nan 0.000 0.457 33 G N 2.615 111.357 108.800 -0.097 0.000 2.204 33 G HA2 -0.092 3.868 3.960 0.001 0.000 0.244 33 G HA3 -0.092 3.868 3.960 0.001 0.000 0.244 33 G C -0.623 174.252 174.900 -0.042 0.000 1.062 33 G CA -0.102 44.965 45.100 -0.056 0.000 0.798 33 G HN 0.879 nan 8.290 nan 0.000 0.496 34 V N 0.783 120.660 119.914 -0.061 0.000 2.482 34 V HA 0.578 4.698 4.120 0.001 0.000 0.295 34 V C 1.066 177.175 176.094 0.024 0.000 1.026 34 V CA 0.284 62.586 62.300 0.002 0.000 0.856 34 V CB 1.543 33.302 31.823 -0.107 0.000 1.001 34 V HN 0.809 nan 8.190 nan 0.000 0.424 35 S N 1.841 117.590 115.700 0.082 0.000 2.475 35 S HA 0.035 4.506 4.470 0.001 0.000 0.224 35 S C 0.665 175.320 174.600 0.091 0.000 1.042 35 S CA 0.175 58.414 58.200 0.066 0.000 0.935 35 S CB -0.111 63.123 63.200 0.056 0.000 0.801 35 S HN 0.758 nan 8.310 nan 0.000 0.509 36 D N 4.024 124.523 120.400 0.164 0.000 2.581 36 D HA 0.134 4.774 4.640 0.001 0.000 0.238 36 D C -1.541 174.816 176.300 0.095 0.000 1.145 36 D CA -1.076 53.028 54.000 0.174 0.000 0.866 36 D CB 0.862 41.877 40.800 0.358 0.000 1.151 36 D HN 0.047 nan 8.370 nan 0.000 0.500 37 P HA -0.163 nan 4.420 nan 0.000 0.215 37 P C 0.598 177.919 177.300 0.035 0.000 1.163 37 P CA 1.105 64.231 63.100 0.043 0.000 0.894 37 P CB 0.190 31.911 31.700 0.035 0.000 0.791 38 D N -0.887 119.546 120.400 0.054 0.000 2.097 38 D HA -0.121 4.519 4.640 0.001 0.000 0.195 38 D C 2.042 178.416 176.300 0.122 0.000 0.989 38 D CA 1.612 55.651 54.000 0.065 0.000 0.827 38 D CB -1.081 39.790 40.800 0.119 0.000 0.966 38 D HN 0.049 nan 8.370 nan 0.000 0.456 39 A N 0.418 123.262 122.820 0.040 0.000 1.972 39 A HA -0.205 4.115 4.320 0.001 0.000 0.219 39 A C 2.054 179.727 177.584 0.148 0.000 1.169 39 A CA 1.631 53.633 52.037 -0.057 0.000 0.635 39 A CB -0.388 18.257 19.000 -0.590 0.000 0.810 39 A HN 0.030 nan 8.150 nan 0.000 0.446 40 K N 0.277 120.740 120.400 0.105 0.000 2.097 40 K HA -0.086 4.235 4.320 0.001 0.000 0.206 40 K C 1.922 178.580 176.600 0.097 0.000 1.049 40 K CA 1.715 58.071 56.287 0.115 0.000 0.933 40 K CB -0.178 32.351 32.500 0.047 0.000 0.717 40 K HN 0.557 nan 8.250 nan 0.000 0.442 41 K N -0.993 119.412 120.400 0.008 0.000 2.057 41 K HA -0.100 4.220 4.320 0.001 0.000 0.207 41 K C 2.047 178.577 176.600 -0.117 0.000 1.049 41 K CA 1.581 57.805 56.287 -0.105 0.000 0.931 41 K CB -0.244 32.102 32.500 -0.257 0.000 0.714 41 K HN 0.085 nan 8.250 nan 0.000 0.440 42 F N -0.294 119.620 119.950 -0.061 0.000 2.146 42 F HA -0.183 4.344 4.527 0.000 0.000 0.298 42 F C 2.111 177.818 175.800 -0.154 0.000 1.096 42 F CA 1.101 59.023 58.000 -0.131 0.000 1.275 42 F CB -0.401 38.451 39.000 -0.247 0.000 1.008 42 F HN -0.007 nan 8.300 nan 0.000 0.480 43 Y N -0.119 120.228 120.300 0.079 0.000 2.224 43 Y HA -0.196 4.354 4.550 0.001 0.000 0.289 43 Y C 2.436 178.356 175.900 0.033 0.000 1.146 43 Y CA 0.988 59.094 58.100 0.011 0.000 1.182 43 Y CB -0.955 37.493 38.460 -0.019 0.000 0.983 43 Y HN 0.021 nan 8.280 nan 0.000 0.524 44 A N 0.149 123.073 122.820 0.173 0.000 1.855 44 A HA -0.155 4.166 4.320 0.001 0.000 0.215 44 A C 2.248 179.892 177.584 0.099 0.000 1.191 44 A CA 1.788 53.892 52.037 0.112 0.000 0.613 44 A CB -1.018 18.019 19.000 0.061 0.000 0.829 44 A HN 0.427 nan 8.150 nan 0.000 0.442 45 I N -0.304 120.310 120.570 0.073 0.000 2.142 45 I HA -0.236 3.934 4.170 0.001 0.000 0.240 45 I C 2.538 178.730 176.117 0.125 0.000 1.078 45 I CA 1.899 63.248 61.300 0.082 0.000 1.343 45 I CB -0.866 37.171 38.000 0.061 0.000 1.046 45 I HN 0.264 nan 8.210 nan 0.000 0.405 46 T N -0.289 114.337 114.554 0.119 0.000 2.881 46 T HA -0.136 4.215 4.350 0.001 0.000 0.270 46 T C 1.836 176.674 174.700 0.231 0.000 1.068 46 T CA 1.787 63.958 62.100 0.119 0.000 1.131 46 T CB -0.331 68.493 68.868 -0.072 0.000 0.871 46 T HN 0.371 nan 8.240 nan 0.000 0.479 47 T N 1.999 116.701 114.554 0.246 0.000 2.896 47 T HA 0.197 4.548 4.350 0.001 0.000 0.263 47 T C 1.886 176.736 174.700 0.249 0.000 1.050 47 T CA 0.265 62.574 62.100 0.349 0.000 1.140 47 T CB -0.271 68.766 68.868 0.281 0.000 0.877 47 T HN 0.198 nan 8.240 nan 0.000 0.457 48 L N 1.380 122.711 121.223 0.179 0.000 2.046 48 L HA -0.120 4.220 4.340 0.001 0.000 0.208 48 L C 2.433 179.397 176.870 0.157 0.000 1.077 48 L CA 1.341 56.263 54.840 0.136 0.000 0.747 48 L CB -0.478 41.640 42.059 0.099 0.000 0.896 48 L HN 0.140 nan 8.230 nan 0.000 0.432 49 V N 1.245 121.270 119.914 0.185 0.000 2.219 49 V HA -0.226 3.894 4.120 0.001 0.000 0.248 49 V C -0.279 175.943 176.094 0.214 0.000 1.053 49 V CA 2.574 64.991 62.300 0.195 0.000 1.009 49 V CB -2.028 29.912 31.823 0.195 0.000 0.636 49 V HN 0.431 nan 8.190 nan 0.000 0.445 50 P HA -0.068 nan 4.420 nan 0.000 0.226 50 P C 1.403 178.825 177.300 0.203 0.000 1.153 50 P CA 1.806 65.031 63.100 0.208 0.000 0.777 50 P CB 0.037 31.836 31.700 0.165 0.000 0.794 51 A N 0.253 123.182 122.820 0.182 0.000 1.929 51 A HA -0.092 4.229 4.320 0.001 0.000 0.216 51 A C 2.317 180.041 177.584 0.233 0.000 1.176 51 A CA 0.984 53.130 52.037 0.181 0.000 0.628 51 A CB -1.393 17.679 19.000 0.120 0.000 0.816 51 A HN 0.097 nan 8.150 nan 0.000 0.444 52 I N -0.258 120.421 120.570 0.182 0.000 2.202 52 I HA -0.265 3.906 4.170 0.001 0.000 0.242 52 I C 2.965 179.203 176.117 0.202 0.000 1.091 52 I CA 1.087 62.479 61.300 0.154 0.000 1.368 52 I CB -0.303 37.776 38.000 0.131 0.000 1.058 52 I HN 0.352 nan 8.210 nan 0.000 0.410 53 A N 0.524 123.493 122.820 0.248 0.000 1.933 53 A HA -0.258 4.062 4.320 0.001 0.000 0.218 53 A C 2.244 180.033 177.584 0.342 0.000 1.175 53 A CA 1.374 53.597 52.037 0.309 0.000 0.628 53 A CB -0.984 18.214 19.000 0.329 0.000 0.814 53 A HN 0.507 nan 8.150 nan 0.000 0.444 54 F N 1.247 121.289 119.950 0.153 0.000 2.102 54 F HA -0.180 4.348 4.527 0.001 0.000 0.298 54 F C 2.398 178.268 175.800 0.117 0.000 1.105 54 F CA 2.347 60.414 58.000 0.112 0.000 1.239 54 F CB -0.571 38.463 39.000 0.057 0.000 0.991 54 F HN 0.194 nan 8.300 nan 0.000 0.474 55 T N 1.404 115.965 114.554 0.011 0.000 2.708 55 T HA -0.196 4.154 4.350 0.001 0.000 0.266 55 T C 1.984 176.620 174.700 -0.108 0.000 1.037 55 T CA 1.752 63.789 62.100 -0.105 0.000 1.146 55 T CB -0.208 68.695 68.868 0.059 0.000 0.865 55 T HN 0.189 nan 8.240 nan 0.000 0.435 56 M N -0.180 119.417 119.600 -0.006 0.000 2.132 56 M HA 0.018 4.499 4.480 0.001 0.000 0.263 56 M C 2.038 178.275 176.300 -0.105 0.000 1.065 56 M CA 1.458 56.734 55.300 -0.040 0.000 1.122 56 M CB -1.119 31.475 32.600 -0.010 0.000 1.365 56 M HN 0.308 nan 8.290 nan 0.000 0.411 57 Y N 0.186 120.423 120.300 -0.105 0.000 2.293 57 Y HA -0.122 4.429 4.550 0.001 0.000 0.291 57 Y C 2.421 178.197 175.900 -0.207 0.000 1.137 57 Y CA 1.104 59.136 58.100 -0.113 0.000 1.202 57 Y CB -0.228 38.192 38.460 -0.066 0.000 0.990 57 Y HN 0.122 nan 8.280 nan 0.000 0.537 58 L N -1.226 119.880 121.223 -0.196 0.000 2.056 58 L HA -0.249 4.092 4.340 0.001 0.000 0.207 58 L C 2.285 179.050 176.870 -0.175 0.000 1.078 58 L CA 1.483 56.150 54.840 -0.288 0.000 0.749 58 L CB -0.421 41.323 42.059 -0.525 0.000 0.901 58 L HN 0.144 nan 8.230 nan 0.000 0.433 59 S N -0.334 115.276 115.700 -0.150 0.000 2.399 59 S HA -0.188 4.283 4.470 0.001 0.000 0.231 59 S C 1.855 176.397 174.600 -0.097 0.000 1.022 59 S CA 1.425 59.562 58.200 -0.106 0.000 0.983 59 S CB -0.134 63.011 63.200 -0.091 0.000 0.803 59 S HN 0.383 nan 8.310 nan 0.000 0.480 60 M N 0.464 119.990 119.600 -0.124 0.000 2.175 60 M HA -0.005 4.475 4.480 0.001 0.000 0.264 60 M C 1.925 178.191 176.300 -0.057 0.000 1.063 60 M CA 1.141 56.367 55.300 -0.123 0.000 1.119 60 M CB -0.434 32.053 32.600 -0.187 0.000 1.377 60 M HN 0.270 nan 8.290 nan 0.000 0.415 61 L N 0.050 121.213 121.223 -0.101 0.000 2.027 61 L HA -0.196 4.145 4.340 0.001 0.000 0.206 61 L C 2.310 179.207 176.870 0.044 0.000 1.074 61 L CA 1.130 55.897 54.840 -0.122 0.000 0.745 61 L CB -0.470 41.438 42.059 -0.252 0.000 0.898 61 L HN 0.329 nan 8.230 nan 0.000 0.433 62 L N -0.694 120.534 121.223 0.009 0.000 2.131 62 L HA -0.130 4.211 4.340 0.001 0.000 0.210 62 L C 2.395 179.298 176.870 0.055 0.000 1.092 62 L CA 1.279 56.142 54.840 0.038 0.000 0.759 62 L CB -0.864 41.193 42.059 -0.004 0.000 0.903 62 L HN 0.313 nan 8.230 nan 0.000 0.435 63 G N -1.992 106.827 108.800 0.032 0.000 2.880 63 G HA2 -0.133 3.828 3.960 0.001 0.000 0.209 63 G HA3 -0.133 3.828 3.960 0.001 0.000 0.209 63 G C 0.513 175.442 174.900 0.048 0.000 1.157 63 G CA -0.207 44.900 45.100 0.012 0.000 0.779 63 G HN 0.169 nan 8.290 nan 0.000 0.539 79 Y N 1.196 121.538 120.300 0.070 0.000 2.529 79 Y HA -0.052 4.498 4.550 0.001 0.000 0.290 79 Y C 1.902 177.838 175.900 0.060 0.000 1.177 79 Y CA 0.593 58.694 58.100 0.002 0.000 1.305 79 Y CB 0.015 38.474 38.460 -0.001 0.000 1.047 79 Y HN 0.466 nan 8.280 nan 0.000 0.522 80 W N 0.926 122.255 121.300 0.049 0.000 2.421 80 W HA -0.170 4.491 4.660 0.001 0.000 0.270 80 W C 1.893 178.399 176.519 -0.023 0.000 1.233 80 W CA 1.509 58.875 57.345 0.036 0.000 1.226 80 W CB -0.371 29.075 29.460 -0.024 0.000 1.121 80 W HN 0.089 nan 8.180 nan 0.000 0.579 81 A N 0.145 123.064 122.820 0.165 0.000 2.066 81 A HA -0.102 4.219 4.320 0.001 0.000 0.218 81 A C 2.116 179.612 177.584 -0.145 0.000 1.157 81 A CA 0.869 52.912 52.037 0.009 0.000 0.670 81 A CB -0.557 18.403 19.000 -0.067 0.000 0.804 81 A HN 0.210 nan 8.150 nan 0.000 0.453 82 R N -1.738 118.578 120.500 -0.306 0.000 2.073 82 R HA -0.096 4.244 4.340 0.001 0.000 0.229 82 R C 1.801 177.458 176.300 -1.071 0.000 1.120 82 R CA 1.572 57.192 56.100 -0.799 0.000 0.967 82 R CB -0.372 29.276 30.300 -1.086 0.000 0.862 82 R HN 0.677 nan 8.270 nan 0.000 0.436 83 Y N 0.241 120.130 120.300 -0.685 0.000 2.181 83 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 83 Y C 2.455 178.251 175.900 -0.173 0.000 1.146 83 Y CA 1.338 59.207 58.100 -0.386 0.000 1.164 83 Y CB -0.328 38.005 38.460 -0.212 0.000 0.982 83 Y HN 0.152 nan 8.280 nan 0.000 0.515 84 A N -0.458 122.387 122.820 0.041 0.000 1.933 84 A HA -0.228 4.092 4.320 0.001 0.000 0.218 84 A C 2.422 180.025 177.584 0.031 0.000 1.175 84 A CA 2.068 54.115 52.037 0.017 0.000 0.628 84 A CB -1.057 18.004 19.000 0.102 0.000 0.814 84 A HN 0.483 nan 8.150 nan 0.000 0.444 85 S N -1.947 113.771 115.700 0.030 0.000 2.414 85 S HA -0.123 4.347 4.470 0.001 0.000 0.227 85 S C 1.742 176.468 174.600 0.210 0.000 1.022 85 S CA 0.944 59.235 58.200 0.151 0.000 0.958 85 S CB -0.523 62.714 63.200 0.062 0.000 0.797 85 S HN 0.634 nan 8.310 nan 0.000 0.493 86 W N 1.387 122.646 121.300 -0.067 0.000 2.418 86 W HA 0.230 4.891 4.660 0.001 0.000 0.292 86 W C 2.148 178.577 176.519 -0.150 0.000 1.213 86 W CA -0.138 57.100 57.345 -0.179 0.000 1.283 86 W CB -1.365 27.907 29.460 -0.313 0.000 1.119 86 W HN 0.413 nan 8.180 nan 0.000 0.542 87 L N -0.544 120.721 121.223 0.070 0.000 2.079 87 L HA -0.159 4.182 4.340 0.001 0.000 0.210 87 L C 2.118 178.911 176.870 -0.129 0.000 1.081 87 L CA 2.024 56.798 54.840 -0.109 0.000 0.752 87 L CB -1.068 40.809 42.059 -0.303 0.000 0.896 87 L HN -0.138 nan 8.230 nan 0.000 0.433 88 F N -0.926 119.077 119.950 0.089 0.000 2.219 88 F HA -0.091 4.437 4.527 0.001 0.000 0.294 88 F C 2.515 178.363 175.800 0.079 0.000 1.086 88 F CA 1.121 59.168 58.000 0.079 0.000 1.330 88 F CB -0.621 38.425 39.000 0.077 0.000 1.047 88 F HN 0.216 nan 8.300 nan 0.000 0.495 89 T N -2.883 111.833 114.554 0.269 0.000 2.896 89 T HA -0.136 4.215 4.350 0.001 0.000 0.263 89 T C 2.023 176.784 174.700 0.102 0.000 1.050 89 T CA 1.407 63.614 62.100 0.178 0.000 1.140 89 T CB -1.097 67.875 68.868 0.174 0.000 0.877 89 T HN 0.314 nan 8.240 nan 0.000 0.457 90 T N 0.914 115.485 114.554 0.028 0.000 2.720 90 T HA -0.024 4.326 4.350 0.001 0.000 0.268 90 T C -0.530 174.275 174.700 0.175 0.000 1.037 90 T CA 1.106 63.210 62.100 0.006 0.000 1.144 90 T CB -1.820 66.903 68.868 -0.243 0.000 0.864 90 T HN 0.341 nan 8.240 nan 0.000 0.444 91 P HA 0.113 nan 4.420 nan 0.000 0.217 91 P C 1.689 179.075 177.300 0.142 0.000 1.151 91 P CA 0.689 63.877 63.100 0.145 0.000 0.828 91 P CB -0.240 31.538 31.700 0.130 0.000 0.788 92 L N -1.615 119.691 121.223 0.139 0.000 2.056 92 L HA -0.129 4.211 4.340 0.001 0.000 0.207 92 L C 2.369 179.306 176.870 0.113 0.000 1.078 92 L CA 1.213 56.126 54.840 0.123 0.000 0.749 92 L CB -0.955 41.180 42.059 0.127 0.000 0.901 92 L HN -0.039 nan 8.230 nan 0.000 0.433 93 L N -0.519 120.760 121.223 0.094 0.000 2.141 93 L HA -0.204 4.136 4.340 0.001 0.000 0.209 93 L C 2.451 179.367 176.870 0.077 0.000 1.094 93 L CA 1.018 55.856 54.840 -0.003 0.000 0.763 93 L CB -0.312 41.689 42.059 -0.098 0.000 0.908 93 L HN 0.256 nan 8.230 nan 0.000 0.437 94 L N -0.906 120.393 121.223 0.127 0.000 2.109 94 L HA -0.195 4.145 4.340 0.001 0.000 0.207 94 L C 2.426 179.405 176.870 0.183 0.000 1.086 94 L CA 0.942 55.859 54.840 0.127 0.000 0.760 94 L CB -0.328 41.801 42.059 0.116 0.000 0.910 94 L HN 0.266 nan 8.230 nan 0.000 0.437 95 L N -0.590 120.722 121.223 0.148 0.000 2.093 95 L HA -0.227 4.113 4.340 0.001 0.000 0.208 95 L C 2.267 179.211 176.870 0.122 0.000 1.085 95 L CA 0.999 55.908 54.840 0.116 0.000 0.755 95 L CB -0.498 41.606 42.059 0.075 0.000 0.904 95 L HN 0.277 nan 8.230 nan 0.000 0.435 96 D N 0.241 120.749 120.400 0.179 0.000 2.092 96 D HA -0.185 4.456 4.640 0.001 0.000 0.193 96 D C 2.340 178.861 176.300 0.367 0.000 0.994 96 D CA 1.341 55.510 54.000 0.282 0.000 0.828 96 D CB -0.081 40.969 40.800 0.417 0.000 0.963 96 D HN 0.213 nan 8.370 nan 0.000 0.450 97 L N 0.218 121.675 121.223 0.389 0.000 2.093 97 L HA -0.117 4.223 4.340 0.001 0.000 0.208 97 L C 2.539 179.597 176.870 0.313 0.000 1.085 97 L CA 0.993 56.100 54.840 0.445 0.000 0.755 97 L CB -0.408 41.970 42.059 0.531 0.000 0.904 97 L HN -0.017 nan 8.230 nan 0.000 0.435 98 A N -0.019 122.956 122.820 0.259 0.000 1.930 98 A HA -0.200 4.120 4.320 0.001 0.000 0.217 98 A C 2.195 179.731 177.584 -0.080 0.000 1.175 98 A CA 1.389 53.442 52.037 0.028 0.000 0.627 98 A CB -0.536 18.531 19.000 0.112 0.000 0.815 98 A HN 0.305 nan 8.150 nan 0.000 0.443 99 L N -0.946 120.272 121.223 -0.009 0.000 2.093 99 L HA -0.043 4.298 4.340 0.001 0.000 0.208 99 L C 2.182 179.098 176.870 0.076 0.000 1.085 99 L CA 1.560 56.352 54.840 -0.080 0.000 0.755 99 L CB -0.590 41.272 42.059 -0.328 0.000 0.904 99 L HN 0.341 nan 8.230 nan 0.000 0.435 100 L N -0.626 120.747 121.223 0.249 0.000 2.083 100 L HA -0.106 4.234 4.340 0.001 0.000 0.209 100 L C 2.097 178.954 176.870 -0.021 0.000 1.083 100 L CA 2.086 57.072 54.840 0.243 0.000 0.752 100 L CB -0.462 41.730 42.059 0.222 0.000 0.899 100 L HN 0.297 nan 8.230 nan 0.000 0.433 101 V N -4.604 115.187 119.914 -0.206 0.000 3.542 101 V HA 0.254 4.374 4.120 0.001 0.000 0.296 101 V C -0.051 175.844 176.094 -0.332 0.000 1.364 101 V CA 0.079 62.147 62.300 -0.387 0.000 1.118 101 V CB -0.723 30.648 31.823 -0.754 0.000 0.972 101 V HN 0.439 nan 8.190 nan 0.000 0.430 102 D N 0.965 121.231 120.400 -0.223 0.000 2.697 102 D HA -0.170 4.471 4.640 0.001 0.000 0.238 102 D C 0.600 176.764 176.300 -0.227 0.000 1.152 102 D CA 1.285 55.179 54.000 -0.177 0.000 0.666 102 D CB -1.274 39.452 40.800 -0.124 0.000 1.037 102 D HN 1.013 nan 8.370 nan 0.000 0.423 103 A N 1.018 123.649 122.820 -0.314 0.000 2.425 103 A HA 0.393 4.714 4.320 0.001 0.000 0.242 103 A C 0.622 178.126 177.584 -0.132 0.000 1.077 103 A CA 0.018 51.869 52.037 -0.309 0.000 0.781 103 A CB 0.482 19.213 19.000 -0.449 0.000 1.020 103 A HN 0.347 nan 8.150 nan 0.000 0.494 104 D N 0.853 121.207 120.400 -0.077 0.000 2.339 104 D HA 0.292 4.933 4.640 0.001 0.000 0.245 104 D C 0.704 177.008 176.300 0.007 0.000 1.115 104 D CA -0.452 53.531 54.000 -0.029 0.000 0.917 104 D CB 0.572 41.364 40.800 -0.013 0.000 1.192 104 D HN 0.412 nan 8.370 nan 0.000 0.428 105 Q N 1.368 121.174 119.800 0.010 0.000 2.152 105 Q HA -0.066 4.274 4.340 0.001 0.000 0.206 105 Q C 2.165 178.194 176.000 0.048 0.000 0.985 105 Q CA 2.193 58.013 55.803 0.027 0.000 0.863 105 Q CB -0.780 27.970 28.738 0.019 0.000 0.904 105 Q HN 0.800 nan 8.270 nan 0.000 0.422 106 G N -0.876 107.953 108.800 0.048 0.000 2.459 106 G HA2 -0.318 3.643 3.960 0.001 0.000 0.217 106 G HA3 -0.318 3.643 3.960 0.001 0.000 0.217 106 G C 1.484 176.441 174.900 0.095 0.000 1.183 106 G CA 1.757 46.894 45.100 0.062 0.000 0.776 106 G HN 0.563 nan 8.290 nan 0.000 0.552 107 T N -0.409 114.212 114.554 0.112 0.000 2.821 107 T HA 0.029 4.379 4.350 0.001 0.000 0.267 107 T C 2.405 177.215 174.700 0.182 0.000 1.046 107 T CA 1.080 63.281 62.100 0.168 0.000 1.139 107 T CB -0.262 68.728 68.868 0.204 0.000 0.871 107 T HN 0.254 nan 8.240 nan 0.000 0.454 108 I N 0.944 121.605 120.570 0.151 0.000 2.179 108 I HA -0.101 4.069 4.170 0.001 0.000 0.242 108 I C 2.622 178.814 176.117 0.126 0.000 1.088 108 I CA 1.314 62.702 61.300 0.148 0.000 1.357 108 I CB -0.411 37.650 38.000 0.102 0.000 1.051 108 I HN 0.220 nan 8.210 nan 0.000 0.409 109 L N 0.460 121.744 121.223 0.103 0.000 2.079 109 L HA -0.225 4.115 4.340 0.001 0.000 0.210 109 L C 2.817 179.749 176.870 0.104 0.000 1.081 109 L CA 1.383 56.276 54.840 0.089 0.000 0.752 109 L CB -0.692 41.407 42.059 0.067 0.000 0.896 109 L HN 0.261 nan 8.230 nan 0.000 0.433 110 A N -0.117 122.783 122.820 0.133 0.000 1.898 110 A HA -0.140 4.180 4.320 0.001 0.000 0.216 110 A C 2.252 179.980 177.584 0.239 0.000 1.181 110 A CA 1.253 53.392 52.037 0.169 0.000 0.620 110 A CB -0.590 18.547 19.000 0.229 0.000 0.819 110 A HN 0.338 nan 8.150 nan 0.000 0.442 111 L N 0.022 121.379 121.223 0.223 0.000 2.017 111 L HA -0.172 4.169 4.340 0.001 0.000 0.208 111 L C 2.739 179.702 176.870 0.155 0.000 1.073 111 L CA 1.649 56.601 54.840 0.186 0.000 0.745 111 L CB -0.598 41.524 42.059 0.106 0.000 0.894 111 L HN 0.469 nan 8.230 nan 0.000 0.432 112 V N -2.821 117.171 119.914 0.130 0.000 2.427 112 V HA -0.054 4.067 4.120 0.001 0.000 0.248 112 V C 2.302 178.450 176.094 0.090 0.000 1.051 112 V CA 1.725 64.090 62.300 0.108 0.000 1.048 112 V CB -1.578 30.302 31.823 0.095 0.000 0.666 112 V HN 0.380 nan 8.190 nan 0.000 0.456 113 G N 0.150 109.002 108.800 0.087 0.000 2.421 113 G HA2 -0.126 3.834 3.960 0.001 0.000 0.216 113 G HA3 -0.126 3.834 3.960 0.001 0.000 0.216 113 G C 1.748 176.681 174.900 0.055 0.000 1.171 113 G CA 1.228 46.363 45.100 0.058 0.000 0.775 113 G HN 0.889 nan 8.290 nan 0.000 0.543 114 A N 0.753 123.627 122.820 0.090 0.000 1.933 114 A HA -0.050 4.271 4.320 0.001 0.000 0.218 114 A C 2.013 179.652 177.584 0.092 0.000 1.175 114 A CA 2.169 54.264 52.037 0.097 0.000 0.628 114 A CB -0.524 18.622 19.000 0.243 0.000 0.814 114 A HN 0.427 nan 8.150 nan 0.000 0.444 115 D N -0.870 119.594 120.400 0.106 0.000 2.117 115 D HA -0.031 4.609 4.640 0.001 0.000 0.198 115 D C 1.995 178.319 176.300 0.039 0.000 0.982 115 D CA 1.557 55.609 54.000 0.087 0.000 0.828 115 D CB -0.346 40.524 40.800 0.117 0.000 0.967 115 D HN 0.303 nan 8.370 nan 0.000 0.464 116 G N 0.378 109.201 108.800 0.037 0.000 2.440 116 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 116 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 116 G C 1.714 176.618 174.900 0.007 0.000 1.154 116 G CA 0.753 45.861 45.100 0.014 0.000 0.767 116 G HN 0.354 nan 8.290 nan 0.000 0.552 117 I N 0.227 120.806 120.570 0.015 0.000 2.252 117 I HA -0.163 4.008 4.170 0.001 0.000 0.245 117 I C 2.769 178.890 176.117 0.007 0.000 1.102 117 I CA 1.209 62.518 61.300 0.014 0.000 1.385 117 I CB -0.222 37.786 38.000 0.015 0.000 1.064 117 I HN 0.230 nan 8.210 nan 0.000 0.414 118 M N 0.880 120.479 119.600 -0.001 0.000 2.065 118 M HA -0.241 4.240 4.480 0.001 0.000 0.259 118 M C 2.287 178.569 176.300 -0.031 0.000 1.069 118 M CA 2.072 57.352 55.300 -0.034 0.000 1.110 118 M CB 0.019 32.595 32.600 -0.039 0.000 1.328 118 M HN 0.079 nan 8.290 nan 0.000 0.405 119 I N 0.345 120.910 120.570 -0.007 0.000 2.202 119 I HA -0.134 4.036 4.170 0.001 0.000 0.242 119 I C 2.710 178.854 176.117 0.045 0.000 1.091 119 I CA 1.622 62.961 61.300 0.064 0.000 1.368 119 I CB -2.401 35.636 38.000 0.061 0.000 1.058 119 I HN 0.432 nan 8.210 nan 0.000 0.410 120 G N 1.153 109.945 108.800 -0.014 0.000 2.459 120 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 120 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 120 G C 1.683 176.510 174.900 -0.121 0.000 1.183 120 G CA 1.890 46.947 45.100 -0.072 0.000 0.776 120 G HN 0.483 nan 8.290 nan 0.000 0.552 121 T N -1.247 113.277 114.554 -0.050 0.000 2.962 121 T HA 0.125 4.475 4.350 0.001 0.000 0.270 121 T C 2.376 177.056 174.700 -0.032 0.000 1.088 121 T CA 1.470 63.565 62.100 -0.010 0.000 1.127 121 T CB -0.334 68.676 68.868 0.236 0.000 0.883 121 T HN 0.259 nan 8.240 nan 0.000 0.493 122 G N 1.575 110.356 108.800 -0.032 0.000 2.402 122 G HA2 -0.048 3.912 3.960 0.001 0.000 0.216 122 G HA3 -0.048 3.912 3.960 0.001 0.000 0.216 122 G C 1.432 176.306 174.900 -0.043 0.000 1.162 122 G CA 0.711 45.822 45.100 0.018 0.000 0.777 122 G HN 0.536 nan 8.290 nan 0.000 0.539 123 L N 0.598 121.608 121.223 -0.356 0.000 2.046 123 L HA -0.039 4.301 4.340 0.001 0.000 0.208 123 L C 2.827 179.378 176.870 -0.531 0.000 1.077 123 L CA 1.068 55.430 54.840 -0.797 0.000 0.747 123 L CB -0.212 41.399 42.059 -0.747 0.000 0.896 123 L HN 0.088 nan 8.230 nan 0.000 0.432 124 V N 0.513 120.150 119.914 -0.463 0.000 2.407 124 V HA -0.231 3.889 4.120 0.001 0.000 0.248 124 V C 2.674 178.496 176.094 -0.453 0.000 1.055 124 V CA 1.854 63.795 62.300 -0.600 0.000 1.049 124 V CB -1.457 29.738 31.823 -1.047 0.000 0.662 124 V HN 0.684 nan 8.190 nan 0.000 0.455 125 G N -0.601 108.104 108.800 -0.160 0.000 2.432 125 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 125 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 125 G C 1.614 176.702 174.900 0.313 0.000 1.135 125 G CA 0.945 46.211 45.100 0.275 0.000 0.767 125 G HN 0.625 nan 8.290 nan 0.000 0.550 126 A N -0.108 122.813 122.820 0.169 0.000 2.072 126 A HA 0.396 4.716 4.320 0.001 0.000 0.216 126 A C 2.220 179.719 177.584 -0.141 0.000 1.156 126 A CA 0.362 52.412 52.037 0.021 0.000 0.701 126 A CB -0.085 18.907 19.000 -0.015 0.000 0.816 126 A HN 0.334 nan 8.150 nan 0.000 0.458 127 L N -0.730 120.355 121.223 -0.230 0.000 2.375 127 L HA 0.031 4.372 4.340 0.001 0.000 0.215 127 L C 1.370 178.160 176.870 -0.133 0.000 1.108 127 L CA 0.332 55.024 54.840 -0.245 0.000 0.830 127 L CB -0.260 41.584 42.059 -0.357 0.000 0.959 127 L HN 0.295 nan 8.230 nan 0.000 0.457 128 T N 1.592 116.097 114.554 -0.082 0.000 2.902 128 T HA -0.013 4.338 4.350 0.001 0.000 0.301 128 T C 1.114 175.825 174.700 0.017 0.000 1.012 128 T CA -0.247 61.848 62.100 -0.010 0.000 1.151 128 T CB 0.418 69.354 68.868 0.113 0.000 0.946 128 T HN 0.225 nan 8.240 nan 0.000 0.542 129 K N 4.160 124.567 120.400 0.012 0.000 2.446 129 K HA 0.199 4.520 4.320 0.001 0.000 0.203 129 K C 0.108 176.743 176.600 0.058 0.000 1.027 129 K CA -0.235 56.068 56.287 0.027 0.000 1.166 129 K CB 0.010 32.516 32.500 0.010 0.000 0.869 129 K HN 0.341 nan 8.250 nan 0.000 0.504 130 V N 1.962 121.926 119.914 0.084 0.000 2.380 130 V HA 0.262 4.382 4.120 0.001 0.000 0.286 130 V C -0.873 175.344 176.094 0.205 0.000 1.015 130 V CA -1.144 61.230 62.300 0.122 0.000 0.834 130 V CB 0.456 32.317 31.823 0.063 0.000 1.009 130 V HN 0.275 nan 8.190 nan 0.000 0.428 131 Y N 5.372 125.725 120.300 0.088 0.000 2.379 131 Y HA 0.283 4.833 4.550 0.001 0.000 0.354 131 Y C 1.855 177.858 175.900 0.172 0.000 1.269 131 Y CA 2.066 60.226 58.100 0.100 0.000 1.532 131 Y CB 0.840 39.352 38.460 0.087 0.000 1.371 131 Y HN 1.151 nan 8.280 nan 0.000 0.666 132 S N 0.536 116.000 115.700 -0.394 0.000 1.539 132 S HA -0.391 4.079 4.470 0.001 0.000 0.239 132 S C 1.293 175.894 174.600 0.002 0.000 0.755 132 S CA 1.549 59.699 58.200 -0.083 0.000 1.322 132 S CB -2.046 61.234 63.200 0.132 0.000 1.628 132 S HN 0.869 nan 8.310 nan 0.000 0.515 133 Y N 2.814 123.096 120.300 -0.030 0.000 2.421 133 Y HA 0.146 4.697 4.550 0.001 0.000 0.292 133 Y C 2.399 178.335 175.900 0.061 0.000 1.136 133 Y CA 1.896 60.009 58.100 0.021 0.000 1.255 133 Y CB -0.145 38.381 38.460 0.110 0.000 0.991 133 Y HN 0.436 nan 8.280 nan 0.000 0.552 134 R N -0.990 119.536 120.500 0.043 0.000 2.091 134 R HA -0.212 4.128 4.340 0.001 0.000 0.238 134 R C 1.829 178.116 176.300 -0.022 0.000 1.136 134 R CA 2.079 58.173 56.100 -0.010 0.000 0.959 134 R CB -0.685 29.334 30.300 -0.468 0.000 0.856 134 R HN 0.341 nan 8.270 nan 0.000 0.437 135 F N -0.311 119.693 119.950 0.090 0.000 2.407 135 F HA -0.105 4.422 4.527 0.001 0.000 0.299 135 F C 2.286 178.130 175.800 0.073 0.000 1.097 135 F CA 0.356 58.406 58.000 0.084 0.000 1.422 135 F CB -0.207 38.731 39.000 -0.104 0.000 1.067 135 F HN -0.196 nan 8.300 nan 0.000 0.539 136 V N -0.946 118.937 119.914 -0.051 0.000 2.295 136 V HA -0.300 3.820 4.120 0.001 0.000 0.246 136 V C 1.925 177.818 176.094 -0.336 0.000 1.049 136 V CA 1.767 63.847 62.300 -0.366 0.000 1.024 136 V CB -0.711 30.526 31.823 -0.978 0.000 0.648 136 V HN 0.428 nan 8.190 nan 0.000 0.447 137 W N -1.352 119.945 121.300 -0.004 0.000 2.402 137 W HA -0.127 4.534 4.660 0.001 0.000 0.286 137 W C 2.418 178.910 176.519 -0.045 0.000 1.221 137 W CA 0.806 58.150 57.345 -0.001 0.000 1.257 137 W CB -0.488 29.001 29.460 0.048 0.000 1.120 137 W HN 0.374 nan 8.180 nan 0.000 0.551 138 W N 1.182 122.450 121.300 -0.053 0.000 2.363 138 W HA -0.163 4.498 4.660 0.001 0.000 0.296 138 W C 2.290 178.737 176.519 -0.120 0.000 1.212 138 W CA 2.669 59.858 57.345 -0.259 0.000 1.260 138 W CB -0.477 28.851 29.460 -0.220 0.000 1.131 138 W HN -0.147 nan 8.180 nan 0.000 0.530 139 A N 0.404 123.311 122.820 0.144 0.000 1.930 139 A HA -0.137 4.183 4.320 0.001 0.000 0.217 139 A C 1.989 179.457 177.584 -0.194 0.000 1.175 139 A CA 1.809 53.808 52.037 -0.063 0.000 0.627 139 A CB -0.891 18.168 19.000 0.099 0.000 0.815 139 A HN 0.403 nan 8.150 nan 0.000 0.443 140 I N -0.930 119.557 120.570 -0.137 0.000 2.252 140 I HA -0.183 3.988 4.170 0.001 0.000 0.245 140 I C 2.834 178.879 176.117 -0.119 0.000 1.102 140 I CA 1.441 62.674 61.300 -0.112 0.000 1.385 140 I CB -0.284 37.679 38.000 -0.062 0.000 1.064 140 I HN 0.417 nan 8.210 nan 0.000 0.414 141 S N 0.281 115.893 115.700 -0.146 0.000 2.356 141 S HA -0.187 4.283 4.470 0.001 0.000 0.223 141 S C 2.075 176.507 174.600 -0.279 0.000 1.032 141 S CA 2.270 60.358 58.200 -0.187 0.000 1.005 141 S CB -0.321 62.737 63.200 -0.237 0.000 0.867 141 S HN 0.402 nan 8.310 nan 0.000 0.449 142 T N 1.972 116.237 114.554 -0.482 0.000 2.788 142 T HA 0.037 4.388 4.350 0.001 0.000 0.268 142 T C 2.032 176.566 174.700 -0.276 0.000 1.044 142 T CA 1.229 63.022 62.100 -0.511 0.000 1.139 142 T CB -0.636 67.656 68.868 -0.960 0.000 0.867 142 T HN 0.529 nan 8.240 nan 0.000 0.454 143 A N 1.420 124.106 122.820 -0.223 0.000 1.902 143 A HA 0.154 4.474 4.320 0.001 0.000 0.217 143 A C 2.637 180.194 177.584 -0.045 0.000 1.181 143 A CA 1.782 53.748 52.037 -0.118 0.000 0.623 143 A CB -1.046 17.889 19.000 -0.108 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.443 144 A N -0.691 122.100 122.820 -0.048 0.000 1.902 144 A HA -0.120 4.200 4.320 0.001 0.000 0.217 144 A C 2.274 179.904 177.584 0.077 0.000 1.181 144 A CA 1.816 53.868 52.037 0.026 0.000 0.623 144 A CB -0.534 18.467 19.000 0.001 0.000 0.818 144 A HN 0.600 nan 8.150 nan 0.000 0.443 145 M N -0.450 119.153 119.600 0.005 0.000 2.117 145 M HA -0.106 4.375 4.480 0.001 0.000 0.262 145 M C 1.877 178.205 176.300 0.047 0.000 1.065 145 M CA 1.623 56.946 55.300 0.039 0.000 1.114 145 M CB -0.301 32.288 32.600 -0.018 0.000 1.361 145 M HN 0.425 nan 8.290 nan 0.000 0.408 146 L N -0.858 120.378 121.223 0.022 0.000 2.083 146 L HA -0.237 4.103 4.340 0.001 0.000 0.209 146 L C 2.524 179.455 176.870 0.102 0.000 1.083 146 L CA 1.454 56.320 54.840 0.044 0.000 0.752 146 L CB -0.954 41.112 42.059 0.012 0.000 0.899 146 L HN 0.409 nan 8.230 nan 0.000 0.433 147 Y N 0.758 121.062 120.300 0.006 0.000 2.181 147 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 147 Y C 2.400 178.345 175.900 0.075 0.000 1.146 147 Y CA 1.539 59.655 58.100 0.027 0.000 1.164 147 Y CB -0.065 38.386 38.460 -0.014 0.000 0.982 147 Y HN -0.011 nan 8.280 nan 0.000 0.515 148 I N 0.172 120.672 120.570 -0.117 0.000 2.142 148 I HA -0.350 3.820 4.170 0.001 0.000 0.240 148 I C 2.317 178.277 176.117 -0.261 0.000 1.078 148 I CA 1.478 62.636 61.300 -0.237 0.000 1.343 148 I CB -0.500 37.465 38.000 -0.057 0.000 1.046 148 I HN 0.287 nan 8.210 nan 0.000 0.405 149 L N -0.628 120.514 121.223 -0.136 0.000 2.131 149 L HA -0.257 4.084 4.340 0.001 0.000 0.210 149 L C 2.689 179.537 176.870 -0.036 0.000 1.092 149 L CA 1.505 56.273 54.840 -0.121 0.000 0.759 149 L CB -0.825 41.200 42.059 -0.056 0.000 0.903 149 L HN 0.296 nan 8.230 nan 0.000 0.435 150 Y N 0.437 120.692 120.300 -0.074 0.000 2.181 150 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 150 Y C 2.438 178.358 175.900 0.033 0.000 1.146 150 Y CA 1.546 59.703 58.100 0.095 0.000 1.164 150 Y CB -0.134 38.365 38.460 0.065 0.000 0.982 150 Y HN -0.182 nan 8.280 nan 0.000 0.515 151 V N 0.534 120.382 119.914 -0.111 0.000 2.343 151 V HA -0.322 3.798 4.120 0.001 0.000 0.247 151 V C 2.378 178.239 176.094 -0.389 0.000 1.051 151 V CA 2.009 64.155 62.300 -0.257 0.000 1.036 151 V CB -0.684 30.858 31.823 -0.469 0.000 0.654 151 V HN 0.449 nan 8.190 nan 0.000 0.451 152 L N -1.626 119.313 121.223 -0.473 0.000 2.027 152 L HA -0.149 4.191 4.340 0.001 0.000 0.206 152 L C 2.346 179.144 176.870 -0.121 0.000 1.074 152 L CA 1.840 56.412 54.840 -0.447 0.000 0.745 152 L CB -0.547 41.273 42.059 -0.398 0.000 0.898 152 L HN 0.309 nan 8.230 nan 0.000 0.433 153 F N -0.453 119.301 119.950 -0.327 0.000 2.163 153 F HA -0.150 4.377 4.527 0.000 0.000 0.297 153 F C 1.958 177.400 175.800 -0.597 0.000 1.094 153 F CA 1.443 59.153 58.000 -0.484 0.000 1.290 153 F CB 0.097 38.672 39.000 -0.709 0.000 1.017 153 F HN -0.125 nan 8.300 nan 0.000 0.483 154 F N -1.060 118.839 119.950 -0.085 0.000 2.500 154 F HA 0.269 4.797 4.527 0.002 0.000 0.285 154 F C 2.417 178.144 175.800 -0.122 0.000 1.088 154 F CA 0.794 58.693 58.000 -0.168 0.000 1.432 154 F CB -1.178 37.554 39.000 -0.448 0.000 1.131 154 F HN -0.097 nan 8.300 nan 0.000 0.582 155 G N -0.236 108.599 108.800 0.058 0.000 2.404 155 G HA2 -0.151 3.809 3.960 0.001 0.000 0.213 155 G HA3 -0.151 3.809 3.960 0.001 0.000 0.213 155 G C 1.462 176.487 174.900 0.208 0.000 1.189 155 G CA 0.373 45.553 45.100 0.132 0.000 0.796 155 G HN 0.125 nan 8.290 nan 0.000 0.532 156 F N 1.976 121.858 119.950 -0.115 0.000 2.234 156 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 156 F C 3.009 178.538 175.800 -0.452 0.000 1.087 156 F CA 1.127 58.951 58.000 -0.293 0.000 1.340 156 F CB -1.041 37.798 39.000 -0.268 0.000 1.031 156 F HN 0.052 nan 8.300 nan 0.000 0.500 157 T N -0.753 113.819 114.554 0.030 0.000 2.746 157 T HA -0.171 4.180 4.350 0.001 0.000 0.267 157 T C 2.310 176.965 174.700 -0.076 0.000 1.039 157 T CA 1.759 63.872 62.100 0.021 0.000 1.142 157 T CB -0.415 68.404 68.868 -0.082 0.000 0.866 157 T HN 0.178 nan 8.240 nan 0.000 0.444 158 S N 1.100 116.770 115.700 -0.050 0.000 2.359 158 S HA -0.120 4.351 4.470 0.001 0.000 0.224 158 S C 2.062 176.607 174.600 -0.091 0.000 1.035 158 S CA 1.329 59.503 58.200 -0.044 0.000 1.018 158 S CB -0.275 62.922 63.200 -0.006 0.000 0.876 158 S HN 0.320 nan 8.310 nan 0.000 0.448 159 K N 2.212 122.527 120.400 -0.143 0.000 2.097 159 K HA 0.130 4.451 4.320 0.001 0.000 0.205 159 K C 1.920 178.380 176.600 -0.234 0.000 1.050 159 K CA 1.371 57.541 56.287 -0.195 0.000 0.938 159 K CB -0.757 31.582 32.500 -0.269 0.000 0.718 159 K HN 0.243 nan 8.250 nan 0.000 0.442 160 A N 0.666 123.295 122.820 -0.319 0.000 1.930 160 A HA -0.099 4.221 4.320 0.001 0.000 0.217 160 A C 1.901 179.407 177.584 -0.130 0.000 1.175 160 A CA 1.549 53.413 52.037 -0.290 0.000 0.627 160 A CB -0.444 18.289 19.000 -0.445 0.000 0.815 160 A HN 0.489 nan 8.150 nan 0.000 0.443 161 E N 0.339 120.483 120.200 -0.094 0.000 2.268 161 E HA -0.108 4.243 4.350 0.001 0.000 0.195 161 E C 1.854 178.423 176.600 -0.052 0.000 0.995 161 E CA 1.110 57.478 56.400 -0.053 0.000 0.836 161 E CB -0.104 29.573 29.700 -0.038 0.000 0.763 161 E HN 0.763 nan 8.360 nan 0.000 0.491 162 S N -0.438 115.222 115.700 -0.067 0.000 2.593 162 S HA 0.125 4.596 4.470 0.001 0.000 0.217 162 S C 0.779 175.345 174.600 -0.058 0.000 0.966 162 S CA -0.101 58.066 58.200 -0.056 0.000 0.914 162 S CB 0.042 63.208 63.200 -0.058 0.000 0.776 162 S HN 0.009 nan 8.310 nan 0.000 0.523 163 M N 0.983 120.543 119.600 -0.067 0.000 2.811 163 M HA 0.432 4.912 4.480 0.001 0.000 0.303 163 M C 0.205 176.479 176.300 -0.043 0.000 1.227 163 M CA -0.992 54.272 55.300 -0.060 0.000 0.874 163 M CB 1.089 33.640 32.600 -0.081 0.000 1.681 163 M HN 0.053 nan 8.290 nan 0.000 0.500 164 R N 1.388 121.868 120.500 -0.034 0.000 2.478 164 R HA -0.083 4.258 4.340 0.001 0.000 0.281 164 R C -2.011 174.275 176.300 -0.024 0.000 0.939 164 R CA -0.351 55.734 56.100 -0.024 0.000 1.120 164 R CB 0.099 30.389 30.300 -0.016 0.000 0.885 164 R HN 0.253 nan 8.270 nan 0.000 0.415 165 P HA -0.251 nan 4.420 nan 0.000 0.218 165 P C 0.200 177.488 177.300 -0.021 0.000 1.154 165 P CA 1.803 64.890 63.100 -0.020 0.000 0.872 165 P CB 0.122 31.811 31.700 -0.019 0.000 0.790 166 E N -0.970 119.217 120.200 -0.022 0.000 2.077 166 E HA -0.120 4.230 4.350 0.001 0.000 0.193 166 E C 1.983 178.564 176.600 -0.032 0.000 0.989 166 E CA 1.029 57.413 56.400 -0.027 0.000 0.800 166 E CB -0.575 29.112 29.700 -0.021 0.000 0.746 166 E HN 0.062 nan 8.360 nan 0.000 0.452 167 V N 1.328 121.225 119.914 -0.029 0.000 2.307 167 V HA -0.262 3.858 4.120 0.001 0.000 0.245 167 V C 2.323 178.423 176.094 0.009 0.000 1.045 167 V CA 1.839 64.122 62.300 -0.029 0.000 1.024 167 V CB -0.681 31.118 31.823 -0.039 0.000 0.651 167 V HN 0.324 nan 8.190 nan 0.000 0.449 168 A N -0.803 122.017 122.820 0.001 0.000 1.902 168 A HA -0.246 4.075 4.320 0.001 0.000 0.217 168 A C 2.560 180.172 177.584 0.047 0.000 1.181 168 A CA 2.348 54.403 52.037 0.031 0.000 0.623 168 A CB -0.760 18.238 19.000 -0.004 0.000 0.818 168 A HN 0.482 nan 8.150 nan 0.000 0.443 169 S N -1.198 114.502 115.700 0.001 0.000 2.355 169 S HA -0.121 4.349 4.470 0.001 0.000 0.222 169 S C 2.068 176.638 174.600 -0.049 0.000 1.031 169 S CA 2.096 60.280 58.200 -0.027 0.000 0.993 169 S CB -0.536 62.644 63.200 -0.034 0.000 0.859 169 S HN 0.607 nan 8.310 nan 0.000 0.453 170 T N 1.404 115.928 114.554 -0.050 0.000 2.821 170 T HA -0.001 4.349 4.350 0.001 0.000 0.267 170 T C 1.346 175.983 174.700 -0.105 0.000 1.046 170 T CA 1.243 63.284 62.100 -0.098 0.000 1.139 170 T CB -0.457 68.336 68.868 -0.126 0.000 0.871 170 T HN 0.525 nan 8.240 nan 0.000 0.454 171 F N 2.288 122.155 119.950 -0.138 0.000 2.134 171 F HA -0.030 4.498 4.527 0.001 0.000 0.299 171 F C 2.072 177.795 175.800 -0.128 0.000 1.097 171 F CA 1.224 59.152 58.000 -0.119 0.000 1.264 171 F CB -0.218 38.728 39.000 -0.089 0.000 1.001 171 F HN -0.039 nan 8.300 nan 0.000 0.479 172 K N -0.074 120.143 120.400 -0.306 0.000 2.103 172 K HA -0.135 4.186 4.320 0.001 0.000 0.207 172 K C 2.018 178.399 176.600 -0.365 0.000 1.048 172 K CA 1.606 57.657 56.287 -0.394 0.000 0.930 172 K CB -0.481 31.910 32.500 -0.181 0.000 0.716 172 K HN 0.225 nan 8.250 nan 0.000 0.444 173 V N 1.704 121.459 119.914 -0.264 0.000 2.307 173 V HA -0.210 3.910 4.120 0.001 0.000 0.245 173 V C 2.187 178.133 176.094 -0.246 0.000 1.045 173 V CA 1.505 63.681 62.300 -0.207 0.000 1.024 173 V CB -0.379 31.349 31.823 -0.158 0.000 0.651 173 V HN 0.268 nan 8.190 nan 0.000 0.449 174 L N -0.203 120.823 121.223 -0.328 0.000 2.083 174 L HA -0.145 4.195 4.340 0.001 0.000 0.209 174 L C 2.790 179.494 176.870 -0.277 0.000 1.083 174 L CA 1.476 56.122 54.840 -0.325 0.000 0.752 174 L CB -0.652 41.151 42.059 -0.426 0.000 0.899 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 R N 0.783 120.952 120.500 -0.553 0.000 2.070 175 R HA -0.170 4.171 4.340 0.001 0.000 0.233 175 R C 1.928 178.060 176.300 -0.280 0.000 1.137 175 R CA 1.896 57.644 56.100 -0.587 0.000 0.945 175 R CB -0.391 29.262 30.300 -1.079 0.000 0.845 175 R HN 0.375 nan 8.270 nan 0.000 0.430 176 N N 0.482 119.049 118.700 -0.223 0.000 2.104 176 N HA -0.131 4.609 4.740 0.001 0.000 0.190 176 N C 1.889 177.378 175.510 -0.036 0.000 1.024 176 N CA 1.370 54.376 53.050 -0.073 0.000 0.853 176 N CB -0.479 37.970 38.487 -0.063 0.000 1.008 176 N HN 0.055 nan 8.380 nan 0.000 0.424 177 V N 0.917 120.808 119.914 -0.038 0.000 2.295 177 V HA -0.205 3.916 4.120 0.001 0.000 0.246 177 V C 2.173 178.320 176.094 0.088 0.000 1.049 177 V CA 1.828 64.152 62.300 0.041 0.000 1.024 177 V CB -0.918 30.945 31.823 0.066 0.000 0.648 177 V HN 0.357 nan 8.190 nan 0.000 0.447 178 T N -0.095 114.478 114.554 0.031 0.000 2.708 178 T HA -0.163 4.187 4.350 0.001 0.000 0.266 178 T C 1.956 176.564 174.700 -0.154 0.000 1.037 178 T CA 1.685 63.723 62.100 -0.105 0.000 1.146 178 T CB -0.247 68.429 68.868 -0.321 0.000 0.865 178 T HN 0.265 nan 8.240 nan 0.000 0.435 179 V N 1.206 121.047 119.914 -0.121 0.000 2.343 179 V HA -0.146 3.974 4.120 0.001 0.000 0.247 179 V C 2.645 178.764 176.094 0.040 0.000 1.051 179 V CA 1.370 63.634 62.300 -0.059 0.000 1.036 179 V CB -0.653 31.150 31.823 -0.034 0.000 0.654 179 V HN 0.312 nan 8.190 nan 0.000 0.451 180 V N -0.403 119.543 119.914 0.053 0.000 2.307 180 V HA -0.205 3.916 4.120 0.001 0.000 0.245 180 V C 2.251 178.427 176.094 0.137 0.000 1.045 180 V CA 1.823 64.168 62.300 0.074 0.000 1.024 180 V CB -0.457 31.396 31.823 0.050 0.000 0.651 180 V HN 0.422 nan 8.190 nan 0.000 0.449 181 L N -1.843 119.501 121.223 0.201 0.000 2.056 181 L HA -0.154 4.186 4.340 0.001 0.000 0.207 181 L C 2.479 179.613 176.870 0.440 0.000 1.078 181 L CA 1.705 56.711 54.840 0.276 0.000 0.749 181 L CB -0.579 41.677 42.059 0.328 0.000 0.901 181 L HN 0.387 nan 8.230 nan 0.000 0.433 182 W N 0.184 121.573 121.300 0.147 0.000 2.388 182 W HA -0.104 4.557 4.660 0.001 0.000 0.294 182 W C 2.871 179.480 176.519 0.149 0.000 1.212 182 W CA 0.902 58.325 57.345 0.131 0.000 1.271 182 W CB -0.999 28.430 29.460 -0.052 0.000 1.126 182 W HN -0.003 nan 8.180 nan 0.000 0.535 183 S N 0.000 115.883 115.700 0.305 0.000 2.442 183 S HA -0.114 4.357 4.470 0.001 0.000 0.236 183 S C 1.982 176.688 174.600 0.176 0.000 1.007 183 S CA 1.202 59.512 58.200 0.182 0.000 0.965 183 S CB -0.557 62.708 63.200 0.109 0.000 0.773 183 S HN 0.244 nan 8.310 nan 0.000 0.504 184 A N 0.190 123.114 122.820 0.174 0.000 1.968 184 A HA -0.004 4.317 4.320 0.001 0.000 0.217 184 A C 1.718 179.363 177.584 0.100 0.000 1.169 184 A CA 0.905 52.993 52.037 0.084 0.000 0.638 184 A CB -0.737 18.252 19.000 -0.018 0.000 0.812 184 A HN 0.509 nan 8.150 nan 0.000 0.446 185 Y N 0.363 120.715 120.300 0.087 0.000 2.097 185 Y HA -0.148 4.402 4.550 0.001 0.000 0.282 185 Y C -0.132 175.934 175.900 0.277 0.000 1.152 185 Y CA 2.394 60.592 58.100 0.163 0.000 1.136 185 Y CB -1.709 36.675 38.460 -0.127 0.000 0.975 185 Y HN 0.300 nan 8.280 nan 0.000 0.498 186 P HA -0.163 nan 4.420 nan 0.000 0.216 186 P C 1.785 179.481 177.300 0.660 0.000 1.150 186 P CA 1.650 65.008 63.100 0.430 0.000 0.837 186 P CB -0.019 31.772 31.700 0.151 0.000 0.786 187 V N -0.509 119.651 119.914 0.410 0.000 2.295 187 V HA -0.190 3.930 4.120 0.001 0.000 0.246 187 V C 2.458 178.689 176.094 0.228 0.000 1.049 187 V CA 1.755 64.234 62.300 0.298 0.000 1.024 187 V CB -1.251 30.671 31.823 0.166 0.000 0.648 187 V HN -0.038 nan 8.190 nan 0.000 0.447 188 V N -1.367 118.637 119.914 0.150 0.000 2.407 188 V HA -0.278 3.842 4.120 0.001 0.000 0.248 188 V C 1.992 178.162 176.094 0.127 0.000 1.055 188 V CA 2.238 64.516 62.300 -0.038 0.000 1.049 188 V CB -0.707 30.874 31.823 -0.403 0.000 0.662 188 V HN 0.767 nan 8.190 nan 0.000 0.455 189 W N 0.152 121.594 121.300 0.237 0.000 2.358 189 W HA -0.192 4.469 4.660 0.002 0.000 0.303 189 W C 2.308 178.961 176.519 0.223 0.000 1.208 189 W CA 1.836 59.409 57.345 0.379 0.000 1.274 189 W CB -0.081 29.715 29.460 0.561 0.000 1.138 189 W HN 0.181 nan 8.180 nan 0.000 0.515 190 L N 1.041 122.627 121.223 0.606 0.000 2.046 190 L HA -0.164 4.177 4.340 0.001 0.000 0.208 190 L C 2.284 179.242 176.870 0.147 0.000 1.077 190 L CA 2.087 57.110 54.840 0.304 0.000 0.747 190 L CB -0.576 41.509 42.059 0.042 0.000 0.896 190 L HN 0.229 nan 8.230 nan 0.000 0.432 191 I N -2.947 117.683 120.570 0.100 0.000 3.059 191 I HA 0.221 4.392 4.170 0.001 0.000 0.270 191 I C 1.359 177.471 176.117 -0.008 0.000 1.238 191 I CA 0.313 61.633 61.300 0.032 0.000 1.478 191 I CB -0.971 37.032 38.000 0.006 0.000 1.097 191 I HN 0.107 nan 8.210 nan 0.000 0.455 192 G N 1.269 110.050 108.800 -0.032 0.000 2.535 192 G HA2 0.200 4.160 3.960 0.001 0.000 0.282 192 G HA3 0.200 4.160 3.960 0.001 0.000 0.282 192 G C 0.997 175.828 174.900 -0.116 0.000 1.350 192 G CA 0.242 45.289 45.100 -0.088 0.000 1.039 192 G HN 0.357 nan 8.290 nan 0.000 0.509 193 S N -1.242 114.385 115.700 -0.121 0.000 2.474 193 S HA -0.082 4.389 4.470 0.001 0.000 0.235 193 S C 1.620 176.090 174.600 -0.216 0.000 0.997 193 S CA 1.648 59.778 58.200 -0.117 0.000 0.949 193 S CB -0.115 63.049 63.200 -0.061 0.000 0.766 193 S HN 0.566 nan 8.310 nan 0.000 0.517 194 E N 1.517 121.455 120.200 -0.436 0.000 2.299 194 E HA 0.253 4.603 4.350 0.001 0.000 0.193 194 E C 1.654 177.729 176.600 -0.875 0.000 0.998 194 E CA 0.716 56.664 56.400 -0.753 0.000 0.851 194 E CB -0.368 28.504 29.700 -1.380 0.000 0.795 194 E HN 0.627 nan 8.360 nan 0.000 0.492 195 G N 0.085 108.532 108.800 -0.589 0.000 2.968 195 G HA2 0.331 4.292 3.960 0.001 0.000 0.206 195 G HA3 0.331 4.292 3.960 0.001 0.000 0.206 195 G C 1.086 176.052 174.900 0.110 0.000 2.051 195 G CA 0.144 45.084 45.100 -0.267 0.000 0.773 195 G HN 0.217 nan 8.290 nan 0.000 0.741 196 A N -0.819 122.152 122.820 0.252 0.000 2.169 196 A HA 0.447 4.768 4.320 0.001 0.000 0.212 196 A C 1.808 179.462 177.584 0.117 0.000 1.153 196 A CA 1.435 53.639 52.037 0.277 0.000 0.756 196 A CB -0.639 18.481 19.000 0.200 0.000 0.813 196 A HN 2.143 nan 8.150 nan 0.000 0.471 197 G N -0.496 108.330 108.800 0.043 0.000 2.314 197 G HA2 -0.252 3.708 3.960 0.001 0.000 0.292 197 G HA3 -0.252 3.708 3.960 0.001 0.000 0.292 197 G C 0.515 175.418 174.900 0.005 0.000 1.059 197 G CA 0.600 45.703 45.100 0.005 0.000 0.982 197 G HN 0.438 nan 8.290 nan 0.000 0.505 198 I N -1.230 119.343 120.570 0.005 0.000 2.585 198 I HA 0.096 4.266 4.170 0.001 0.000 0.254 198 I C 1.288 177.399 176.117 -0.009 0.000 1.129 198 I CA 0.556 61.856 61.300 -0.000 0.000 1.455 198 I CB 0.219 38.220 38.000 0.001 0.000 1.111 198 I HN 0.140 nan 8.210 nan 0.000 0.433 199 V N 2.548 122.450 119.914 -0.021 0.000 2.427 199 V HA 0.279 4.399 4.120 0.001 0.000 0.286 199 V C -2.068 174.012 176.094 -0.023 0.000 1.034 199 V CA -1.629 60.653 62.300 -0.029 0.000 0.893 199 V CB 1.080 32.868 31.823 -0.058 0.000 0.982 199 V HN 0.010 nan 8.190 nan 0.000 0.452 200 P HA 0.030 nan 4.420 nan 0.000 0.269 200 P C 0.713 178.026 177.300 0.023 0.000 1.217 200 P CA -0.331 62.781 63.100 0.020 0.000 0.783 200 P CB 0.546 32.270 31.700 0.041 0.000 0.898 201 L N 2.629 123.883 121.223 0.051 0.000 2.042 201 L HA -0.201 4.140 4.340 0.001 0.000 0.210 201 L C 1.853 178.791 176.870 0.113 0.000 1.076 201 L CA 1.996 56.878 54.840 0.070 0.000 0.749 201 L CB -1.345 40.786 42.059 0.120 0.000 0.893 201 L HN 0.457 nan 8.230 nan 0.000 0.432 202 N N -0.324 118.480 118.700 0.172 0.000 2.244 202 N HA -0.215 4.526 4.740 0.001 0.000 0.183 202 N C 1.715 177.348 175.510 0.206 0.000 1.016 202 N CA 1.747 54.968 53.050 0.286 0.000 0.866 202 N CB -0.454 38.229 38.487 0.326 0.000 0.980 202 N HN 0.376 nan 8.380 nan 0.000 0.430 203 I N 1.619 122.232 120.570 0.072 0.000 2.353 203 I HA -0.104 4.066 4.170 0.001 0.000 0.248 203 I C 2.543 178.560 176.117 -0.166 0.000 1.119 203 I CA 0.857 62.124 61.300 -0.055 0.000 1.417 203 I CB -1.021 36.952 38.000 -0.044 0.000 1.078 203 I HN 0.331 nan 8.210 nan 0.000 0.421 204 E N 0.923 121.039 120.200 -0.141 0.000 2.072 204 E HA -0.180 4.171 4.350 0.001 0.000 0.191 204 E C 1.979 178.442 176.600 -0.229 0.000 0.985 204 E CA 1.689 57.932 56.400 -0.263 0.000 0.801 204 E CB 0.142 29.713 29.700 -0.214 0.000 0.750 204 E HN 0.321 nan 8.360 nan 0.000 0.452 205 T N 2.305 116.825 114.554 -0.058 0.000 2.833 205 T HA -0.126 4.225 4.350 0.001 0.000 0.269 205 T C 1.668 176.371 174.700 0.005 0.000 1.054 205 T CA 0.901 63.046 62.100 0.075 0.000 1.135 205 T CB -0.137 68.882 68.868 0.253 0.000 0.869 205 T HN 0.195 nan 8.240 nan 0.000 0.466 206 L N 0.926 121.956 121.223 -0.320 0.000 2.044 206 L HA 0.033 4.374 4.340 0.001 0.000 0.205 206 L C 2.162 178.786 176.870 -0.409 0.000 1.075 206 L CA 1.673 56.062 54.840 -0.752 0.000 0.747 206 L CB -0.937 40.340 42.059 -1.303 0.000 0.903 206 L HN 0.314 nan 8.230 nan 0.000 0.435 207 L N -0.843 120.170 121.223 -0.349 0.000 2.017 207 L HA -0.257 4.083 4.340 0.001 0.000 0.208 207 L C 2.648 179.395 176.870 -0.205 0.000 1.073 207 L CA 1.250 55.900 54.840 -0.317 0.000 0.745 207 L CB -0.745 41.072 42.059 -0.404 0.000 0.894 207 L HN 0.141 nan 8.230 nan 0.000 0.432 208 F N -0.780 119.113 119.950 -0.095 0.000 2.134 208 F HA -0.242 4.285 4.527 0.001 0.000 0.299 208 F C 2.565 178.430 175.800 0.108 0.000 1.097 208 F CA 1.177 59.182 58.000 0.008 0.000 1.264 208 F CB -0.637 38.465 39.000 0.170 0.000 1.001 208 F HN 0.063 nan 8.300 nan 0.000 0.479 209 M N -0.241 119.537 119.600 0.297 0.000 2.086 209 M HA -0.165 4.316 4.480 0.001 0.000 0.261 209 M C 2.104 178.458 176.300 0.089 0.000 1.067 209 M CA 1.590 57.033 55.300 0.239 0.000 1.116 209 M CB -0.538 32.180 32.600 0.196 0.000 1.348 209 M HN 0.023 nan 8.290 nan 0.000 0.407 210 V N 1.111 121.023 119.914 -0.003 0.000 2.343 210 V HA -0.290 3.830 4.120 0.001 0.000 0.247 210 V C 2.551 178.650 176.094 0.009 0.000 1.051 210 V CA 1.486 63.767 62.300 -0.031 0.000 1.036 210 V CB -0.690 31.072 31.823 -0.102 0.000 0.654 210 V HN 0.491 nan 8.190 nan 0.000 0.451 211 L N -0.392 120.824 121.223 -0.012 0.000 2.056 211 L HA -0.171 4.170 4.340 0.001 0.000 0.207 211 L C 2.410 179.371 176.870 0.152 0.000 1.078 211 L CA 1.569 56.392 54.840 -0.029 0.000 0.749 211 L CB -0.754 41.070 42.059 -0.390 0.000 0.901 211 L HN 0.326 nan 8.230 nan 0.000 0.433 212 D N -0.226 120.322 120.400 0.248 0.000 2.104 212 D HA -0.159 4.482 4.640 0.001 0.000 0.194 212 D C 2.303 178.725 176.300 0.205 0.000 0.994 212 D CA 1.191 55.382 54.000 0.319 0.000 0.830 212 D CB -0.234 40.831 40.800 0.442 0.000 0.959 212 D HN 0.085 nan 8.370 nan 0.000 0.452 213 V N 0.681 120.671 119.914 0.127 0.000 2.358 213 V HA -0.189 3.932 4.120 0.001 0.000 0.246 213 V C 2.476 178.651 176.094 0.135 0.000 1.047 213 V CA 1.590 63.946 62.300 0.094 0.000 1.035 213 V CB -0.501 31.341 31.823 0.032 0.000 0.658 213 V HN 0.128 nan 8.190 nan 0.000 0.452 214 S N 0.586 116.364 115.700 0.131 0.000 2.368 214 S HA -0.151 4.319 4.470 0.001 0.000 0.225 214 S C 2.145 176.880 174.600 0.225 0.000 1.030 214 S CA 1.438 59.730 58.200 0.153 0.000 0.999 214 S CB -0.476 62.796 63.200 0.119 0.000 0.844 214 S HN 0.648 nan 8.310 nan 0.000 0.459 215 A N 0.916 123.877 122.820 0.236 0.000 2.119 215 A HA 0.007 4.328 4.320 0.001 0.000 0.217 215 A C 1.951 179.669 177.584 0.223 0.000 1.153 215 A CA 1.047 53.243 52.037 0.266 0.000 0.692 215 A CB -0.092 19.054 19.000 0.243 0.000 0.799 215 A HN 0.446 nan 8.150 nan 0.000 0.458 216 K N -1.443 119.101 120.400 0.241 0.000 2.313 216 K HA 0.178 4.498 4.320 0.001 0.000 0.215 216 K C 1.739 178.580 176.600 0.402 0.000 1.109 216 K CA 0.792 57.240 56.287 0.268 0.000 0.895 216 K CB -0.124 32.513 32.500 0.227 0.000 1.234 216 K HN 0.136 nan 8.250 nan 0.000 0.463 217 V N 1.426 121.537 119.914 0.329 0.000 2.323 217 V HA -0.118 4.002 4.120 0.001 0.000 0.244 217 V C 2.327 178.668 176.094 0.411 0.000 1.041 217 V CA 2.270 64.793 62.300 0.372 0.000 1.025 217 V CB -0.906 30.991 31.823 0.122 0.000 0.656 217 V HN 0.543 nan 8.190 nan 0.000 0.451 218 G N -0.534 108.437 108.800 0.286 0.000 2.459 218 G HA2 -0.335 3.625 3.960 0.001 0.000 0.217 218 G HA3 -0.335 3.625 3.960 0.001 0.000 0.217 218 G C 1.625 176.680 174.900 0.259 0.000 1.183 218 G CA 1.146 46.386 45.100 0.234 0.000 0.776 218 G HN 0.494 nan 8.290 nan 0.000 0.552 219 F N 2.181 122.217 119.950 0.143 0.000 2.134 219 F HA 0.010 4.538 4.527 0.000 0.000 0.299 219 F C 2.579 178.413 175.800 0.058 0.000 1.097 219 F CA 1.796 59.855 58.000 0.098 0.000 1.264 219 F CB -0.260 38.819 39.000 0.132 0.000 1.001 219 F HN 0.129 nan 8.300 nan 0.000 0.479 220 G N 0.696 109.750 108.800 0.422 0.000 2.422 220 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 220 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 220 G C 1.720 176.506 174.900 -0.191 0.000 1.140 220 G CA 0.948 46.082 45.100 0.057 0.000 0.775 220 G HN 0.436 nan 8.290 nan 0.000 0.545 221 L N 0.003 121.314 121.223 0.147 0.000 2.017 221 L HA -0.018 4.322 4.340 0.001 0.000 0.208 221 L C 2.860 179.724 176.870 -0.011 0.000 1.073 221 L CA 0.789 55.728 54.840 0.165 0.000 0.745 221 L CB -0.304 41.903 42.059 0.247 0.000 0.894 221 L HN 0.214 nan 8.230 nan 0.000 0.432 222 I N -0.702 119.823 120.570 -0.075 0.000 2.179 222 I HA -0.316 3.854 4.170 0.001 0.000 0.242 222 I C 2.487 178.456 176.117 -0.246 0.000 1.088 222 I CA 1.045 62.255 61.300 -0.151 0.000 1.357 222 I CB -0.257 37.628 38.000 -0.192 0.000 1.051 222 I HN 0.217 nan 8.210 nan 0.000 0.409 223 L N 0.998 121.996 121.223 -0.375 0.000 1.976 223 L HA -0.180 4.161 4.340 0.001 0.000 0.209 223 L C 2.271 178.896 176.870 -0.409 0.000 1.071 223 L CA 1.930 56.508 54.840 -0.437 0.000 0.746 223 L CB -0.533 41.225 42.059 -0.501 0.000 0.890 223 L HN 0.121 nan 8.230 nan 0.000 0.432 224 L N -1.006 119.960 121.223 -0.428 0.000 2.362 224 L HA -0.127 4.213 4.340 0.001 0.000 0.219 224 L C 2.400 179.143 176.870 -0.211 0.000 1.134 224 L CA 0.496 55.053 54.840 -0.472 0.000 0.807 224 L CB -0.441 41.242 42.059 -0.626 0.000 0.927 224 L HN 0.211 nan 8.230 nan 0.000 0.447 225 R N -0.342 120.086 120.500 -0.119 0.000 2.240 225 R HA 0.084 4.425 4.340 0.001 0.000 0.203 225 R C 1.074 177.362 176.300 -0.020 0.000 1.011 225 R CA 0.093 56.185 56.100 -0.012 0.000 1.007 225 R CB -0.025 30.285 30.300 0.015 0.000 0.911 225 R HN 0.092 nan 8.270 nan 0.000 0.468 226 S N -0.225 115.421 115.700 -0.090 0.000 2.601 226 S HA 0.174 4.644 4.470 0.001 0.000 0.271 226 S C 0.899 175.499 174.600 0.001 0.000 1.305 226 S CA -0.587 57.569 58.200 -0.073 0.000 1.022 226 S CB 0.850 63.963 63.200 -0.145 0.000 0.940 226 S HN 0.171 nan 8.310 nan 0.000 0.525 227 R N 2.371 122.903 120.500 0.053 0.000 2.299 227 R HA 0.059 4.400 4.340 0.001 0.000 0.197 227 R C 2.030 178.416 176.300 0.143 0.000 0.971 227 R CA 0.788 57.003 56.100 0.191 0.000 1.030 227 R CB -0.573 29.767 30.300 0.067 0.000 0.932 227 R HN 0.722 nan 8.270 nan 0.000 0.477 228 A N 2.086 124.886 122.820 -0.032 0.000 2.076 228 A HA -0.139 4.181 4.320 0.001 0.000 0.220 228 A C 2.128 179.571 177.584 -0.234 0.000 1.160 228 A CA 1.109 53.080 52.037 -0.111 0.000 0.653 228 A CB -0.571 18.334 19.000 -0.159 0.000 0.801 228 A HN 0.459 nan 8.150 nan 0.000 0.455 229 I N -4.743 115.588 120.570 -0.398 0.000 2.761 229 I HA 0.105 4.276 4.170 0.001 0.000 0.261 229 I C 0.413 176.370 176.117 -0.267 0.000 1.198 229 I CA 0.008 60.885 61.300 -0.705 0.000 1.482 229 I CB -0.326 37.127 38.000 -0.912 0.000 1.100 229 I HN 0.063 nan 8.210 nan 0.000 0.445 230 F N 2.315 122.235 119.950 -0.051 0.000 2.459 230 F HA 0.364 4.891 4.527 0.001 0.000 0.346 230 F C 1.912 177.736 175.800 0.040 0.000 1.128 230 F CA 0.401 58.417 58.000 0.026 0.000 1.268 230 F CB 0.896 39.901 39.000 0.008 0.000 1.161 230 F HN -0.109 nan 8.300 nan 0.000 0.583 231 G N 0.315 109.262 108.800 0.245 0.000 2.402 231 G HA2 -0.058 3.903 3.960 0.001 0.000 0.216 231 G HA3 -0.058 3.903 3.960 0.001 0.000 0.216 231 G C 0.156 175.126 174.900 0.117 0.000 1.162 231 G CA 0.352 45.542 45.100 0.149 0.000 0.777 231 G HN 0.650 nan 8.290 nan 0.000 0.539 232 E N 0.000 120.276 120.200 0.127 0.000 2.725 232 E HA 0.000 4.350 4.350 0.001 0.000 0.291 232 E CA 0.000 56.439 56.400 0.064 0.000 0.976 232 E CB 0.000 29.730 29.700 0.050 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440