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 2bno_1_A DATA FIRST_RESID 4 DATA SEQUENCE TKTASTGFAE LLKDRREQVK MDHAALASLL GETPETVAAW ENGEGGELTL DATA SEQUENCE TQLGRIAHVL GTSIGALTPP AGNDLDDGVI IQMPDERPIL KXXXXNVDYY DATA SEQUENCE VYNCLVRTKR APSLVPLVVD VLTDNPDDAK FNSGHAGNEF LFVLEGEIHM DATA SEQUENCE KWGDKENPKE ALLPTGASMF VEEHVPHAFT AAKGTGSAKL IAVNF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.709 174.700 0.015 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 5 K N -0.024 120.387 120.400 0.017 0.000 2.418 5 K HA 0.370 4.690 4.320 -0.001 0.000 0.208 5 K C 2.090 178.709 176.600 0.031 0.000 1.261 5 K CA 1.185 57.487 56.287 0.025 0.000 0.874 5 K CB -0.481 32.032 32.500 0.022 0.000 1.451 5 K HN 0.477 nan 8.250 nan 0.000 0.466 6 T N 0.070 114.639 114.554 0.025 0.000 2.684 6 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 6 T C 1.716 176.440 174.700 0.040 0.000 1.036 6 T CA 1.897 64.014 62.100 0.029 0.000 1.148 6 T CB -0.386 68.495 68.868 0.021 0.000 0.863 6 T HN 0.301 nan 8.240 nan 0.000 0.436 7 A N 1.115 123.953 122.820 0.030 0.000 1.877 7 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 7 A C 2.682 180.312 177.584 0.076 0.000 1.186 7 A CA 2.676 54.734 52.037 0.034 0.000 0.620 7 A CB -1.116 17.881 19.000 -0.007 0.000 0.822 7 A HN 0.736 nan 8.150 nan 0.000 0.443 8 S N -1.384 114.356 115.700 0.066 0.000 2.383 8 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 8 S C 1.851 176.544 174.600 0.154 0.000 1.026 8 S CA 1.811 60.083 58.200 0.119 0.000 0.981 8 S CB -1.061 62.185 63.200 0.077 0.000 0.818 8 S HN 0.456 nan 8.310 nan 0.000 0.472 9 T N 1.770 116.384 114.554 0.099 0.000 2.821 9 T HA 0.100 4.449 4.350 -0.001 0.000 0.267 9 T C 1.983 176.730 174.700 0.078 0.000 1.046 9 T CA 1.321 63.469 62.100 0.080 0.000 1.139 9 T CB -0.972 67.928 68.868 0.053 0.000 0.871 9 T HN 0.635 nan 8.240 nan 0.000 0.454 10 G N 0.632 109.483 108.800 0.086 0.000 2.404 10 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.215 10 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.215 10 G C 1.355 176.318 174.900 0.105 0.000 1.174 10 G CA 0.398 45.545 45.100 0.078 0.000 0.780 10 G HN 0.457 nan 8.290 nan 0.000 0.537 11 F N 2.660 122.611 119.950 0.002 0.000 2.095 11 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 11 F C 2.792 178.609 175.800 0.027 0.000 1.104 11 F CA 1.336 59.334 58.000 -0.003 0.000 1.232 11 F CB -0.528 38.450 39.000 -0.036 0.000 0.987 11 F HN 0.241 nan 8.300 nan 0.000 0.475 12 A N 0.015 122.821 122.820 -0.024 0.000 1.873 12 A HA -0.331 3.989 4.320 -0.001 0.000 0.218 12 A C 2.270 179.787 177.584 -0.111 0.000 1.193 12 A CA 2.181 54.168 52.037 -0.083 0.000 0.629 12 A CB -1.264 17.767 19.000 0.052 0.000 0.826 12 A HN 0.627 nan 8.150 nan 0.000 0.447 13 E N -0.425 119.743 120.200 -0.052 0.000 2.072 13 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 13 E C 1.944 178.502 176.600 -0.069 0.000 0.985 13 E CA 1.134 57.510 56.400 -0.041 0.000 0.801 13 E CB -0.206 29.489 29.700 -0.009 0.000 0.750 13 E HN 0.621 nan 8.360 nan 0.000 0.452 14 L N 0.484 121.653 121.223 -0.090 0.000 2.109 14 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 14 L C 2.567 179.356 176.870 -0.134 0.000 1.086 14 L CA 0.195 54.988 54.840 -0.079 0.000 0.760 14 L CB -0.327 41.713 42.059 -0.030 0.000 0.910 14 L HN 0.266 nan 8.230 nan 0.000 0.437 15 L N 0.601 121.644 121.223 -0.300 0.000 1.989 15 L HA -0.267 4.073 4.340 -0.001 0.000 0.211 15 L C 2.593 179.386 176.870 -0.129 0.000 1.071 15 L CA 1.991 56.638 54.840 -0.322 0.000 0.749 15 L CB -0.581 41.075 42.059 -0.672 0.000 0.890 15 L HN 0.147 nan 8.230 nan 0.000 0.431 16 K N -0.820 119.520 120.400 -0.099 0.000 2.032 16 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 16 K C 1.822 178.404 176.600 -0.030 0.000 1.048 16 K CA 1.997 58.268 56.287 -0.028 0.000 0.927 16 K CB -0.269 32.227 32.500 -0.005 0.000 0.712 16 K HN 0.402 nan 8.250 nan 0.000 0.441 17 D N 0.039 120.416 120.400 -0.038 0.000 2.104 17 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 17 D C 2.060 178.346 176.300 -0.023 0.000 0.994 17 D CA 1.193 55.177 54.000 -0.027 0.000 0.830 17 D CB -0.175 40.611 40.800 -0.023 0.000 0.959 17 D HN 0.166 nan 8.370 nan 0.000 0.452 18 R N 1.080 121.564 120.500 -0.026 0.000 2.066 18 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 18 R C 2.146 178.440 176.300 -0.009 0.000 1.131 18 R CA 1.306 57.398 56.100 -0.014 0.000 0.955 18 R CB -0.383 29.912 30.300 -0.009 0.000 0.851 18 R HN 0.039 nan 8.270 nan 0.000 0.432 19 R N 0.487 120.983 120.500 -0.006 0.000 2.096 19 R HA -0.189 4.150 4.340 -0.001 0.000 0.240 19 R C 1.916 178.207 176.300 -0.016 0.000 1.139 19 R CA 2.293 58.394 56.100 0.002 0.000 0.952 19 R CB -0.243 30.069 30.300 0.021 0.000 0.854 19 R HN 0.422 nan 8.270 nan 0.000 0.436 20 E N -0.093 120.091 120.200 -0.026 0.000 2.072 20 E HA -0.256 4.093 4.350 -0.001 0.000 0.191 20 E C 2.098 178.684 176.600 -0.025 0.000 0.985 20 E CA 1.222 57.601 56.400 -0.035 0.000 0.801 20 E CB -0.067 29.611 29.700 -0.037 0.000 0.750 20 E HN 0.442 nan 8.360 nan 0.000 0.452 21 Q N 0.739 120.528 119.800 -0.018 0.000 2.077 21 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 21 Q C 2.001 177.993 176.000 -0.013 0.000 0.989 21 Q CA 2.068 57.862 55.803 -0.014 0.000 0.853 21 Q CB 0.057 28.788 28.738 -0.010 0.000 0.907 21 Q HN 0.312 nan 8.270 nan 0.000 0.418 22 V N -2.637 117.270 119.914 -0.012 0.000 3.577 22 V HA 0.171 4.290 4.120 -0.001 0.000 0.294 22 V C -0.212 175.874 176.094 -0.013 0.000 1.317 22 V CA -0.104 62.189 62.300 -0.011 0.000 1.169 22 V CB -0.061 31.756 31.823 -0.009 0.000 1.011 22 V HN 0.245 nan 8.190 nan 0.000 0.426 23 K N -0.493 119.896 120.400 -0.018 0.000 3.125 23 K HA -0.180 4.140 4.320 -0.001 0.000 0.268 23 K C -0.190 176.397 176.600 -0.022 0.000 1.078 23 K CA 1.014 57.288 56.287 -0.022 0.000 0.775 23 K CB -1.903 30.586 32.500 -0.018 0.000 1.253 23 K HN 0.670 nan 8.250 nan 0.000 0.486 24 M N 1.440 121.026 119.600 -0.022 0.000 2.268 24 M HA 0.132 4.612 4.480 -0.001 0.000 0.344 24 M C 0.558 176.833 176.300 -0.042 0.000 1.106 24 M CA -0.708 54.581 55.300 -0.018 0.000 1.010 24 M CB 1.471 34.073 32.600 0.003 0.000 1.649 24 M HN 0.119 nan 8.290 nan 0.000 0.443 25 D N 0.435 120.804 120.400 -0.050 0.000 2.423 25 D HA 0.109 4.749 4.640 -0.001 0.000 0.255 25 D C 0.656 176.930 176.300 -0.043 0.000 1.174 25 D CA -0.079 53.859 54.000 -0.103 0.000 1.008 25 D CB 0.342 41.086 40.800 -0.093 0.000 1.101 25 D HN 0.631 nan 8.370 nan 0.000 0.516 26 H N -0.574 118.479 119.070 -0.029 0.000 2.353 26 H HA -0.155 4.401 4.556 -0.001 0.000 0.298 26 H C 1.950 177.250 175.328 -0.048 0.000 1.103 26 H CA 1.751 57.771 56.048 -0.046 0.000 1.293 26 H CB 0.041 29.765 29.762 -0.063 0.000 1.372 26 H HN 0.549 nan 8.280 nan 0.000 0.501 27 A N 0.987 123.858 122.820 0.085 0.000 1.933 27 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 27 A C 2.542 180.140 177.584 0.024 0.000 1.175 27 A CA 1.342 53.399 52.037 0.035 0.000 0.628 27 A CB -0.882 18.129 19.000 0.018 0.000 0.814 27 A HN 0.481 nan 8.150 nan 0.000 0.444 28 A N -0.383 122.451 122.820 0.023 0.000 1.858 28 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 28 A C 2.134 179.738 177.584 0.034 0.000 1.190 28 A CA 1.742 53.791 52.037 0.020 0.000 0.617 28 A CB -0.720 18.286 19.000 0.010 0.000 0.827 28 A HN 0.695 nan 8.150 nan 0.000 0.443 29 L N -0.119 121.134 121.223 0.049 0.000 2.046 29 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 29 L C 2.659 179.570 176.870 0.068 0.000 1.077 29 L CA 2.263 57.148 54.840 0.074 0.000 0.747 29 L CB -0.889 41.234 42.059 0.106 0.000 0.896 29 L HN 0.358 nan 8.230 nan 0.000 0.432 30 A N -1.641 121.196 122.820 0.029 0.000 1.902 30 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 30 A C 2.540 180.133 177.584 0.015 0.000 1.181 30 A CA 1.981 54.010 52.037 -0.014 0.000 0.623 30 A CB -1.140 17.819 19.000 -0.068 0.000 0.818 30 A HN 0.544 nan 8.150 nan 0.000 0.443 31 S N -0.492 115.221 115.700 0.021 0.000 2.368 31 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 31 S C 1.858 176.483 174.600 0.042 0.000 1.030 31 S CA 1.357 59.571 58.200 0.025 0.000 0.999 31 S CB -0.483 62.729 63.200 0.020 0.000 0.844 31 S HN 0.493 nan 8.310 nan 0.000 0.459 32 L N 0.677 121.933 121.223 0.054 0.000 2.275 32 L HA 0.050 4.390 4.340 -0.001 0.000 0.215 32 L C 1.740 178.666 176.870 0.093 0.000 1.119 32 L CA 0.768 55.649 54.840 0.068 0.000 0.790 32 L CB -0.270 41.828 42.059 0.066 0.000 0.919 32 L HN 0.338 nan 8.230 nan 0.000 0.443 33 L N -0.878 120.409 121.223 0.107 0.000 2.640 33 L HA 0.262 4.602 4.340 -0.001 0.000 0.230 33 L C 1.314 178.253 176.870 0.114 0.000 1.123 33 L CA 0.292 55.218 54.840 0.143 0.000 0.900 33 L CB -0.014 42.184 42.059 0.231 0.000 1.146 33 L HN 0.367 nan 8.230 nan 0.000 0.484 34 G N 0.564 109.408 108.800 0.074 0.000 2.176 34 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.252 34 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.252 34 G C 0.043 174.969 174.900 0.043 0.000 1.024 34 G CA 0.091 45.224 45.100 0.054 0.000 0.755 34 G HN 0.336 nan 8.290 nan 0.000 0.507 35 E N -0.293 119.921 120.200 0.024 0.000 2.299 35 E HA 0.635 4.984 4.350 -0.001 0.000 0.260 35 E C 0.729 177.287 176.600 -0.070 0.000 0.944 35 E CA 0.056 56.440 56.400 -0.027 0.000 0.815 35 E CB 1.216 30.869 29.700 -0.079 0.000 1.252 35 E HN 0.448 nan 8.360 nan 0.000 0.418 36 T N -2.187 112.303 114.554 -0.108 0.000 2.882 36 T HA 0.233 4.583 4.350 -0.001 0.000 0.287 36 T C -1.873 172.722 174.700 -0.174 0.000 1.014 36 T CA -1.578 60.455 62.100 -0.112 0.000 1.049 36 T CB 1.088 69.895 68.868 -0.101 0.000 1.001 36 T HN 0.049 nan 8.240 nan 0.000 0.525 37 P HA -0.025 nan 4.420 nan 0.000 0.220 37 P C 1.021 178.172 177.300 -0.249 0.000 1.148 37 P CA 0.946 63.965 63.100 -0.135 0.000 0.803 37 P CB 0.085 31.767 31.700 -0.031 0.000 0.782 38 E N -0.975 119.100 120.200 -0.207 0.000 2.152 38 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 38 E C 2.061 178.469 176.600 -0.319 0.000 0.983 38 E CA 1.314 57.582 56.400 -0.221 0.000 0.818 38 E CB -1.311 28.307 29.700 -0.137 0.000 0.758 38 E HN 0.173 nan 8.360 nan 0.000 0.467 39 T N 0.067 114.396 114.554 -0.375 0.000 2.708 39 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 39 T C 1.943 176.027 174.700 -1.027 0.000 1.037 39 T CA 1.232 62.988 62.100 -0.573 0.000 1.146 39 T CB -0.242 68.330 68.868 -0.494 0.000 0.865 39 T HN -0.021 nan 8.240 nan 0.000 0.435 40 V N 1.680 121.032 119.914 -0.937 0.000 2.343 40 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 40 V C 2.852 178.581 176.094 -0.608 0.000 1.051 40 V CA 1.624 63.412 62.300 -0.854 0.000 1.036 40 V CB -1.211 30.351 31.823 -0.435 0.000 0.654 40 V HN 0.516 nan 8.190 nan 0.000 0.451 41 A N 0.218 122.594 122.820 -0.740 0.000 1.883 41 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 41 A C 2.464 179.888 177.584 -0.267 0.000 1.186 41 A CA 2.302 53.961 52.037 -0.629 0.000 0.624 41 A CB -0.902 17.797 19.000 -0.502 0.000 0.822 41 A HN 0.585 nan 8.150 nan 0.000 0.444 42 A N -1.058 121.613 122.820 -0.248 0.000 1.908 42 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 42 A C 1.986 179.633 177.584 0.105 0.000 1.181 42 A CA 1.656 53.644 52.037 -0.082 0.000 0.627 42 A CB -0.906 18.039 19.000 -0.091 0.000 0.818 42 A HN 0.757 nan 8.150 nan 0.000 0.445 43 W N 0.115 121.419 121.300 0.007 0.000 2.338 43 W HA -0.102 4.558 4.660 -0.001 0.000 0.304 43 W C 2.013 178.544 176.519 0.021 0.000 1.212 43 W CA 1.043 58.436 57.345 0.081 0.000 1.264 43 W CB -1.217 28.339 29.460 0.159 0.000 1.142 43 W HN 0.512 nan 8.180 nan 0.000 0.512 44 E N -0.511 119.790 120.200 0.169 0.000 2.516 44 E HA -0.142 4.208 4.350 -0.001 0.000 0.199 44 E C 1.145 177.783 176.600 0.064 0.000 1.069 44 E CA 0.446 56.891 56.400 0.075 0.000 0.876 44 E CB -0.314 29.431 29.700 0.075 0.000 0.843 44 E HN 0.120 nan 8.360 nan 0.000 0.530 45 N N -0.474 118.270 118.700 0.073 0.000 2.214 45 N HA 0.047 4.786 4.740 -0.001 0.000 0.214 45 N C 0.492 176.051 175.510 0.081 0.000 1.132 45 N CA 0.610 53.695 53.050 0.059 0.000 0.856 45 N CB 0.894 39.401 38.487 0.034 0.000 1.020 45 N HN 0.123 nan 8.380 nan 0.000 0.509 46 G N 0.330 109.202 108.800 0.120 0.000 2.141 46 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.231 46 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.231 46 G C 0.183 175.172 174.900 0.148 0.000 0.984 46 G CA 0.148 45.325 45.100 0.127 0.000 0.660 46 G HN 0.517 nan 8.290 nan 0.000 0.525 47 E N 0.104 120.421 120.200 0.195 0.000 2.370 47 E HA 0.372 4.721 4.350 -0.001 0.000 0.194 47 E C 1.863 178.624 176.600 0.268 0.000 1.057 47 E CA 0.201 56.720 56.400 0.197 0.000 1.011 47 E CB 0.379 30.180 29.700 0.167 0.000 1.132 47 E HN 0.403 nan 8.360 nan 0.000 0.450 48 G N 0.425 109.369 108.800 0.240 0.000 3.042 48 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.212 48 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.212 48 G C 1.289 176.117 174.900 -0.120 0.000 1.166 48 G CA 0.214 45.341 45.100 0.047 0.000 0.767 48 G HN 0.351 nan 8.290 nan 0.000 0.546 49 G N 0.905 109.688 108.800 -0.029 0.000 2.462 49 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.220 49 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.220 49 G C 1.382 176.225 174.900 -0.094 0.000 1.121 49 G CA 0.534 45.595 45.100 -0.066 0.000 0.758 49 G HN 0.397 nan 8.290 nan 0.000 0.559 50 E N -0.069 120.089 120.200 -0.070 0.000 2.479 50 E HA 0.173 4.522 4.350 -0.001 0.000 0.193 50 E C 0.747 177.282 176.600 -0.109 0.000 1.049 50 E CA -0.293 56.069 56.400 -0.065 0.000 0.870 50 E CB 0.131 29.824 29.700 -0.013 0.000 0.944 50 E HN 0.375 nan 8.360 nan 0.000 0.492 51 L N 2.258 123.355 121.223 -0.210 0.000 2.499 51 L HA 0.011 4.351 4.340 -0.001 0.000 0.273 51 L C 1.120 177.847 176.870 -0.238 0.000 1.195 51 L CA 0.093 54.758 54.840 -0.291 0.000 0.882 51 L CB 0.226 41.945 42.059 -0.568 0.000 1.133 51 L HN 0.006 nan 8.230 nan 0.000 0.483 52 T N -0.063 114.387 114.554 -0.173 0.000 2.849 52 T HA 0.161 4.510 4.350 -0.001 0.000 0.284 52 T C 0.981 175.591 174.700 -0.150 0.000 1.004 52 T CA -0.862 61.158 62.100 -0.133 0.000 1.021 52 T CB 1.226 70.044 68.868 -0.083 0.000 1.013 52 T HN 0.476 nan 8.240 nan 0.000 0.527 53 L N 1.446 122.598 121.223 -0.117 0.000 2.043 53 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 53 L C 2.503 179.320 176.870 -0.087 0.000 1.075 53 L CA 2.236 57.013 54.840 -0.104 0.000 0.752 53 L CB -1.640 40.375 42.059 -0.074 0.000 0.891 53 L HN 0.954 nan 8.230 nan 0.000 0.432 54 T N -0.752 113.760 114.554 -0.070 0.000 2.708 54 T HA -0.209 4.141 4.350 -0.001 0.000 0.266 54 T C 1.823 176.490 174.700 -0.054 0.000 1.037 54 T CA 1.794 63.863 62.100 -0.052 0.000 1.146 54 T CB -0.199 68.646 68.868 -0.039 0.000 0.865 54 T HN 0.501 nan 8.240 nan 0.000 0.435 55 Q N 0.399 120.154 119.800 -0.075 0.000 2.084 55 Q HA 0.013 4.352 4.340 -0.001 0.000 0.202 55 Q C 2.403 178.333 176.000 -0.115 0.000 0.978 55 Q CA 1.090 56.845 55.803 -0.081 0.000 0.844 55 Q CB -0.424 28.245 28.738 -0.114 0.000 0.898 55 Q HN 0.462 nan 8.270 nan 0.000 0.426 56 L N -0.152 120.966 121.223 -0.176 0.000 2.042 56 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 56 L C 2.417 179.256 176.870 -0.053 0.000 1.076 56 L CA 1.168 55.902 54.840 -0.177 0.000 0.749 56 L CB -0.885 41.028 42.059 -0.244 0.000 0.893 56 L HN 0.355 nan 8.230 nan 0.000 0.432 57 G N -0.260 108.517 108.800 -0.038 0.000 2.440 57 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 57 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 57 G C 1.777 176.712 174.900 0.058 0.000 1.154 57 G CA 0.574 45.678 45.100 0.007 0.000 0.767 57 G HN 0.284 nan 8.290 nan 0.000 0.552 58 R N -0.335 120.195 120.500 0.049 0.000 2.090 58 R HA 0.109 4.449 4.340 -0.001 0.000 0.228 58 R C 2.621 179.013 176.300 0.152 0.000 1.110 58 R CA 0.836 57.002 56.100 0.111 0.000 0.973 58 R CB -0.339 30.010 30.300 0.082 0.000 0.869 58 R HN 0.390 nan 8.270 nan 0.000 0.440 59 I N 0.620 121.256 120.570 0.110 0.000 2.179 59 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 59 I C 2.596 178.794 176.117 0.134 0.000 1.088 59 I CA 1.349 62.736 61.300 0.146 0.000 1.357 59 I CB -0.350 37.738 38.000 0.147 0.000 1.051 59 I HN 0.168 nan 8.210 nan 0.000 0.409 60 A N -0.005 122.886 122.820 0.119 0.000 1.902 60 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 60 A C 2.184 179.826 177.584 0.098 0.000 1.181 60 A CA 2.122 54.221 52.037 0.102 0.000 0.623 60 A CB -0.977 18.075 19.000 0.087 0.000 0.818 60 A HN 0.557 nan 8.150 nan 0.000 0.443 61 H N -0.559 118.536 119.070 0.041 0.000 2.290 61 H HA -0.099 4.456 4.556 -0.001 0.000 0.298 61 H C 1.913 177.266 175.328 0.042 0.000 1.087 61 H CA 2.192 58.262 56.048 0.036 0.000 1.291 61 H CB -0.474 29.306 29.762 0.030 0.000 1.369 61 H HN 0.110 nan 8.280 nan 0.000 0.492 62 V N 0.422 120.288 119.914 -0.080 0.000 2.490 62 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 62 V C 1.976 178.021 176.094 -0.082 0.000 1.061 62 V CA 1.682 63.912 62.300 -0.117 0.000 1.064 62 V CB -0.426 31.422 31.823 0.041 0.000 0.670 62 V HN 0.479 nan 8.190 nan 0.000 0.461 63 L N 0.585 121.794 121.223 -0.023 0.000 2.627 63 L HA 0.322 4.661 4.340 -0.001 0.000 0.232 63 L C 1.558 178.412 176.870 -0.027 0.000 1.150 63 L CA 0.629 55.464 54.840 -0.008 0.000 0.917 63 L CB -0.795 41.283 42.059 0.032 0.000 1.104 63 L HN 0.498 nan 8.230 nan 0.000 0.445 64 G N 0.760 109.517 108.800 -0.071 0.000 2.341 64 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.292 64 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.292 64 G C 0.205 175.099 174.900 -0.010 0.000 1.021 64 G CA 0.840 45.906 45.100 -0.057 0.000 0.905 64 G HN 0.392 nan 8.290 nan 0.000 0.508 65 T N -1.710 112.851 114.554 0.012 0.000 2.598 65 T HA 0.770 5.119 4.350 -0.001 0.000 0.289 65 T C 0.221 174.947 174.700 0.044 0.000 1.056 65 T CA 0.778 62.894 62.100 0.027 0.000 1.088 65 T CB 1.136 70.020 68.868 0.025 0.000 1.519 65 T HN 1.303 nan 8.240 nan 0.000 0.488 66 S N -0.144 115.582 115.700 0.044 0.000 2.621 66 S HA 0.563 5.032 4.470 -0.001 0.000 0.302 66 S C 1.437 176.069 174.600 0.053 0.000 1.093 66 S CA -0.826 57.402 58.200 0.046 0.000 1.017 66 S CB 0.744 63.965 63.200 0.035 0.000 1.077 66 S HN 0.645 nan 8.310 nan 0.000 0.517 67 I N 1.311 121.908 120.570 0.044 0.000 2.264 67 I HA -0.111 4.059 4.170 -0.001 0.000 0.248 67 I C 2.667 178.814 176.117 0.050 0.000 1.111 67 I CA 1.646 62.971 61.300 0.043 0.000 1.382 67 I CB -0.946 37.055 38.000 0.003 0.000 1.060 67 I HN 0.943 nan 8.210 nan 0.000 0.418 68 G N 0.487 109.308 108.800 0.036 0.000 2.450 68 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 68 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 68 G C 1.812 176.739 174.900 0.045 0.000 1.130 68 G CA 0.801 45.922 45.100 0.035 0.000 0.760 68 G HN 0.511 nan 8.290 nan 0.000 0.557 69 A N 0.139 122.987 122.820 0.047 0.000 2.066 69 A HA 0.266 4.586 4.320 -0.001 0.000 0.218 69 A C 2.137 179.755 177.584 0.057 0.000 1.157 69 A CA 0.709 52.773 52.037 0.044 0.000 0.670 69 A CB -0.162 18.859 19.000 0.036 0.000 0.804 69 A HN 0.364 nan 8.150 nan 0.000 0.453 70 L N 0.284 121.563 121.223 0.094 0.000 2.607 70 L HA 0.123 4.462 4.340 -0.001 0.000 0.228 70 L C 0.520 177.522 176.870 0.219 0.000 1.123 70 L CA 0.359 55.285 54.840 0.144 0.000 0.890 70 L CB -0.193 42.015 42.059 0.249 0.000 1.103 70 L HN 0.441 nan 8.230 nan 0.000 0.468 71 T N -2.860 111.778 114.554 0.140 0.000 2.908 71 T HA 0.572 4.921 4.350 -0.001 0.000 0.290 71 T C -2.748 171.996 174.700 0.073 0.000 1.034 71 T CA -2.037 60.137 62.100 0.124 0.000 1.010 71 T CB 2.215 71.127 68.868 0.073 0.000 1.068 71 T HN -0.233 nan 8.240 nan 0.000 0.481 72 P HA 0.373 nan 4.420 nan 0.000 0.276 72 P C -2.272 175.047 177.300 0.031 0.000 1.244 72 P CA -1.187 61.940 63.100 0.044 0.000 0.801 72 P CB -0.561 31.165 31.700 0.044 0.000 1.006 73 P HA 0.125 nan 4.420 nan 0.000 0.271 73 P C -0.300 177.011 177.300 0.017 0.000 1.244 73 P CA -0.254 62.858 63.100 0.020 0.000 0.793 73 P CB 0.112 31.823 31.700 0.018 0.000 0.984 74 A N 0.799 123.627 122.820 0.014 0.000 2.520 74 A HA 0.425 4.744 4.320 -0.001 0.000 0.235 74 A C 1.171 178.762 177.584 0.011 0.000 1.065 74 A CA 0.394 52.438 52.037 0.011 0.000 0.764 74 A CB -0.799 18.206 19.000 0.010 0.000 1.002 74 A HN 0.676 nan 8.150 nan 0.000 0.502 75 G N 0.497 109.303 108.800 0.010 0.000 2.479 75 G HA2 0.255 4.214 3.960 -0.001 0.000 0.275 75 G HA3 0.255 4.214 3.960 -0.001 0.000 0.275 75 G C 0.155 175.060 174.900 0.008 0.000 1.421 75 G CA -0.275 44.831 45.100 0.010 0.000 1.059 75 G HN 0.794 nan 8.290 nan 0.000 0.535 76 N N 0.358 119.062 118.700 0.007 0.000 2.446 76 N HA 0.215 4.954 4.740 -0.001 0.000 0.265 76 N C -0.769 174.744 175.510 0.004 0.000 0.975 76 N CA -0.579 52.474 53.050 0.005 0.000 0.928 76 N CB 1.644 40.134 38.487 0.005 0.000 1.160 76 N HN 0.410 nan 8.380 nan 0.000 0.495 77 D N 2.916 123.318 120.400 0.004 0.000 2.462 77 D HA 0.152 4.791 4.640 -0.001 0.000 0.221 77 D C 0.291 176.592 176.300 0.001 0.000 1.173 77 D CA -0.067 53.934 54.000 0.003 0.000 0.831 77 D CB 0.012 40.814 40.800 0.003 0.000 1.001 77 D HN 0.292 nan 8.370 nan 0.000 0.499 78 L N 0.213 121.436 121.223 0.001 0.000 2.379 78 L HA 0.368 4.708 4.340 -0.001 0.000 0.269 78 L C -0.010 176.859 176.870 -0.002 0.000 1.084 78 L CA -0.839 54.000 54.840 -0.001 0.000 0.802 78 L CB 1.157 43.215 42.059 -0.002 0.000 1.175 78 L HN -0.127 nan 8.230 nan 0.000 0.448 79 D N 2.004 122.402 120.400 -0.003 0.000 2.467 79 D HA 0.109 4.749 4.640 -0.001 0.000 0.220 79 D C -0.468 175.829 176.300 -0.005 0.000 1.103 79 D CA -0.266 53.732 54.000 -0.003 0.000 0.886 79 D CB 0.322 41.120 40.800 -0.003 0.000 1.025 79 D HN 0.404 nan 8.370 nan 0.000 0.514 80 D N 3.357 123.754 120.400 -0.004 0.000 2.686 80 D HA -0.159 4.480 4.640 -0.001 0.000 0.235 80 D C 1.153 177.449 176.300 -0.007 0.000 1.160 80 D CA 1.621 55.618 54.000 -0.005 0.000 0.645 80 D CB -1.157 39.639 40.800 -0.006 0.000 1.039 80 D HN 0.811 nan 8.370 nan 0.000 0.423 81 G N -2.801 105.995 108.800 -0.007 0.000 2.175 81 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.244 81 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.244 81 G C 0.246 175.139 174.900 -0.010 0.000 0.982 81 G CA 0.129 45.224 45.100 -0.008 0.000 0.641 81 G HN 0.689 nan 8.290 nan 0.000 0.527 82 V N 0.728 120.636 119.914 -0.010 0.000 2.876 82 V HA 0.834 4.954 4.120 -0.001 0.000 0.312 82 V C -0.279 175.810 176.094 -0.008 0.000 1.085 82 V CA -0.565 61.728 62.300 -0.011 0.000 0.945 82 V CB 2.303 34.118 31.823 -0.013 0.000 1.017 82 V HN 0.568 nan 8.190 nan 0.000 0.428 83 I N 4.967 125.532 120.570 -0.008 0.000 2.619 83 I HA 0.697 4.867 4.170 -0.001 0.000 0.292 83 I C -1.040 175.073 176.117 -0.006 0.000 1.100 83 I CA -0.704 60.592 61.300 -0.005 0.000 1.043 83 I CB 1.751 39.749 38.000 -0.003 0.000 1.239 83 I HN 0.767 nan 8.210 nan 0.000 0.420 84 I N 4.096 124.663 120.570 -0.005 0.000 2.603 84 I HA 0.586 4.756 4.170 -0.001 0.000 0.300 84 I C -1.161 174.955 176.117 -0.001 0.000 1.017 84 I CA -0.422 60.875 61.300 -0.005 0.000 1.098 84 I CB 1.832 39.828 38.000 -0.006 0.000 1.279 84 I HN 0.661 nan 8.210 nan 0.000 0.437 85 Q N 5.669 125.470 119.800 0.000 0.000 2.321 85 Q HA 0.452 4.791 4.340 -0.001 0.000 0.270 85 Q C -1.450 174.552 176.000 0.004 0.000 1.032 85 Q CA -0.990 54.815 55.803 0.004 0.000 0.784 85 Q CB 1.831 30.573 28.738 0.007 0.000 1.264 85 Q HN 0.695 nan 8.270 nan 0.000 0.448 86 M N 4.565 124.168 119.600 0.004 0.000 2.255 86 M HA 0.229 4.709 4.480 -0.001 0.000 0.336 86 M C -1.585 174.719 176.300 0.007 0.000 1.135 86 M CA -2.217 53.086 55.300 0.004 0.000 1.145 86 M CB 0.315 32.916 32.600 0.003 0.000 1.473 86 M HN 0.474 nan 8.290 nan 0.000 0.462 87 P HA -0.171 nan 4.420 nan 0.000 0.218 87 P C 0.441 177.747 177.300 0.010 0.000 1.148 87 P CA 1.466 64.572 63.100 0.010 0.000 0.822 87 P CB 0.103 31.809 31.700 0.009 0.000 0.784 88 D N -0.146 120.259 120.400 0.008 0.000 2.310 88 D HA -0.099 4.540 4.640 -0.001 0.000 0.212 88 D C 1.184 177.490 176.300 0.009 0.000 0.965 88 D CA 0.930 54.934 54.000 0.008 0.000 0.879 88 D CB -0.306 40.497 40.800 0.006 0.000 0.921 88 D HN 0.269 nan 8.370 nan 0.000 0.510 89 E N -0.266 119.940 120.200 0.010 0.000 2.451 89 E HA 0.139 4.488 4.350 -0.001 0.000 0.194 89 E C -0.155 176.454 176.600 0.014 0.000 1.027 89 E CA -0.140 56.267 56.400 0.010 0.000 0.914 89 E CB 0.324 30.029 29.700 0.009 0.000 1.054 89 E HN 0.099 nan 8.360 nan 0.000 0.461 90 R N 1.489 122.000 120.500 0.017 0.000 2.298 90 R HA 0.243 4.583 4.340 -0.001 0.000 0.310 90 R C -2.283 174.033 176.300 0.026 0.000 1.068 90 R CA -1.713 54.402 56.100 0.024 0.000 0.957 90 R CB 0.267 30.584 30.300 0.029 0.000 1.003 90 R HN -0.047 nan 8.270 nan 0.000 0.454 91 P HA 0.169 nan 4.420 nan 0.000 0.275 91 P C -0.719 176.611 177.300 0.050 0.000 1.227 91 P CA -0.171 62.948 63.100 0.033 0.000 0.781 91 P CB 0.670 32.387 31.700 0.029 0.000 0.906 92 I N 2.267 122.869 120.570 0.052 0.000 2.569 92 I HA 0.404 4.574 4.170 -0.001 0.000 0.296 92 I C -0.366 175.805 176.117 0.090 0.000 1.028 92 I CA -0.565 60.779 61.300 0.074 0.000 1.082 92 I CB 1.726 39.755 38.000 0.049 0.000 1.264 92 I HN 0.137 nan 8.210 nan 0.000 0.429 93 L N 5.928 127.243 121.223 0.153 0.000 2.381 93 L HA 0.544 4.884 4.340 -0.001 0.000 0.274 93 L C -0.609 176.388 176.870 0.210 0.000 0.988 93 L CA -0.658 54.287 54.840 0.174 0.000 0.824 93 L CB 1.420 43.591 42.059 0.187 0.000 1.263 93 L HN 0.654 nan 8.230 nan 0.000 0.410 100 V N -0.902 119.196 119.914 0.307 0.000 3.114 100 V HA 0.160 4.280 4.120 -0.001 0.000 0.202 100 V C 1.534 177.712 176.094 0.140 0.000 1.211 100 V CA 0.778 63.205 62.300 0.211 0.000 1.339 100 V CB -0.601 31.305 31.823 0.139 0.000 1.128 100 V HN 0.199 nan 8.190 nan 0.000 0.502 101 D N -1.208 119.225 120.400 0.054 0.000 2.309 101 D HA -0.166 4.474 4.640 -0.001 0.000 0.212 101 D C 1.425 177.453 176.300 -0.452 0.000 0.968 101 D CA 1.245 55.133 54.000 -0.188 0.000 0.882 101 D CB -0.116 40.557 40.800 -0.212 0.000 0.918 101 D HN 0.596 nan 8.370 nan 0.000 0.503 102 Y N -1.512 118.747 120.300 -0.070 0.000 2.485 102 Y HA 0.252 4.802 4.550 -0.001 0.000 0.260 102 Y C -0.588 174.921 175.900 -0.652 0.000 1.173 102 Y CA -0.237 57.683 58.100 -0.299 0.000 1.252 102 Y CB 0.259 38.535 38.460 -0.305 0.000 1.123 102 Y HN -0.123 nan 8.280 nan 0.000 0.524 103 Y N -1.029 119.213 120.300 -0.097 0.000 2.386 103 Y HA 0.539 5.088 4.550 -0.001 0.000 0.334 103 Y C -0.644 174.976 175.900 -0.466 0.000 1.002 103 Y CA -1.707 56.208 58.100 -0.309 0.000 1.068 103 Y CB 1.444 39.643 38.460 -0.435 0.000 1.203 103 Y HN -0.439 nan 8.280 nan 0.000 0.443 104 V N 3.968 123.701 119.914 -0.301 0.000 2.435 104 V HA 0.328 4.447 4.120 -0.001 0.000 0.290 104 V C -1.020 174.876 176.094 -0.330 0.000 1.030 104 V CA -1.116 61.031 62.300 -0.255 0.000 0.881 104 V CB 0.834 32.585 31.823 -0.121 0.000 0.983 104 V HN 0.607 nan 8.190 nan 0.000 0.445 105 Y N 3.549 123.891 120.300 0.069 0.000 2.385 105 Y HA 0.418 4.967 4.550 -0.001 0.000 0.341 105 Y C 0.731 176.652 175.900 0.035 0.000 0.965 105 Y CA -0.677 57.456 58.100 0.054 0.000 1.180 105 Y CB 0.865 39.354 38.460 0.048 0.000 1.139 105 Y HN 0.546 nan 8.280 nan 0.000 0.502 106 N N 3.568 122.364 118.700 0.159 0.000 2.485 106 N HA 0.184 4.924 4.740 -0.001 0.000 0.243 106 N C -1.113 174.455 175.510 0.098 0.000 0.987 106 N CA -0.264 52.846 53.050 0.100 0.000 0.940 106 N CB 1.183 39.706 38.487 0.061 0.000 1.122 106 N HN 0.510 nan 8.380 nan 0.000 0.509 107 C N 3.418 122.767 119.300 0.082 0.000 2.566 107 C HA 0.275 4.734 4.460 -0.001 0.000 0.393 107 C C 1.408 176.424 174.990 0.044 0.000 1.309 107 C CA -0.616 58.438 59.018 0.060 0.000 1.801 107 C CB -1.237 26.529 27.740 0.043 0.000 2.493 107 C HN 0.528 nan 8.230 nan 0.000 0.575 108 L N 3.229 124.478 121.223 0.042 0.000 2.567 108 L HA 0.434 4.774 4.340 -0.001 0.000 0.238 108 L C 0.721 177.605 176.870 0.023 0.000 1.168 108 L CA -0.623 54.236 54.840 0.032 0.000 0.817 108 L CB -0.069 42.011 42.059 0.035 0.000 1.409 108 L HN 0.350 nan 8.230 nan 0.000 0.502 109 V N 1.244 121.168 119.914 0.017 0.000 2.720 109 V HA -0.001 4.118 4.120 -0.001 0.000 0.307 109 V C 0.225 176.327 176.094 0.013 0.000 1.071 109 V CA 0.666 62.973 62.300 0.011 0.000 1.199 109 V CB 0.122 31.948 31.823 0.005 0.000 0.900 109 V HN 0.614 nan 8.190 nan 0.000 0.494 110 R N 3.337 123.843 120.500 0.010 0.000 2.867 110 R HA 0.697 5.037 4.340 -0.001 0.000 0.268 110 R C -0.991 175.314 176.300 0.008 0.000 1.014 110 R CA -0.646 55.461 56.100 0.010 0.000 0.946 110 R CB 2.242 32.548 30.300 0.009 0.000 1.208 110 R HN 0.707 nan 8.270 nan 0.000 0.477 111 T N -0.375 114.184 114.554 0.009 0.000 3.041 111 T HA 0.213 4.563 4.350 -0.001 0.000 0.321 111 T C 0.164 174.869 174.700 0.008 0.000 1.184 111 T CA -0.680 61.425 62.100 0.007 0.000 1.050 111 T CB 1.534 70.405 68.868 0.005 0.000 1.159 111 T HN 0.564 nan 8.240 nan 0.000 0.469 112 K N 1.758 122.163 120.400 0.007 0.000 2.281 112 K HA -0.012 4.307 4.320 -0.001 0.000 0.203 112 K C 1.925 178.531 176.600 0.010 0.000 1.046 112 K CA 0.890 57.182 56.287 0.008 0.000 0.938 112 K CB 0.085 32.589 32.500 0.007 0.000 0.737 112 K HN 0.341 nan 8.250 nan 0.000 0.458 113 R N -0.153 120.352 120.500 0.009 0.000 2.276 113 R HA 0.062 4.402 4.340 -0.001 0.000 0.203 113 R C 0.269 176.577 176.300 0.013 0.000 1.017 113 R CA 0.473 56.579 56.100 0.010 0.000 1.010 113 R CB 0.377 30.681 30.300 0.006 0.000 0.900 113 R HN 0.036 nan 8.270 nan 0.000 0.469 114 A N 0.911 123.740 122.820 0.016 0.000 3.158 114 A HA 0.405 4.724 4.320 -0.001 0.000 0.302 114 A C -2.229 175.370 177.584 0.026 0.000 1.162 114 A CA -0.957 51.095 52.037 0.025 0.000 0.824 114 A CB 1.077 20.095 19.000 0.029 0.000 1.322 114 A HN -0.126 nan 8.150 nan 0.000 0.510 115 P HA -0.130 nan 4.420 nan 0.000 0.222 115 P C 1.603 178.912 177.300 0.015 0.000 1.147 115 P CA 1.845 64.954 63.100 0.015 0.000 0.790 115 P CB 0.243 31.950 31.700 0.011 0.000 0.780 116 S N -1.328 114.385 115.700 0.022 0.000 2.522 116 S HA -0.002 4.467 4.470 -0.001 0.000 0.227 116 S C 0.797 175.417 174.600 0.033 0.000 0.986 116 S CA -0.140 58.070 58.200 0.016 0.000 0.929 116 S CB -1.083 62.127 63.200 0.016 0.000 0.769 116 S HN 0.017 nan 8.310 nan 0.000 0.529 117 L N 2.978 124.235 121.223 0.056 0.000 2.385 117 L HA 0.434 4.774 4.340 -0.001 0.000 0.281 117 L C -0.974 175.922 176.870 0.043 0.000 1.106 117 L CA 0.054 54.941 54.840 0.078 0.000 0.856 117 L CB 0.719 42.819 42.059 0.069 0.000 1.186 117 L HN 0.107 nan 8.230 nan 0.000 0.453 118 V N 7.709 127.646 119.914 0.037 0.000 2.327 118 V HA 0.414 4.534 4.120 -0.001 0.000 0.272 118 V C -2.277 173.832 176.094 0.025 0.000 1.019 118 V CA -1.080 61.226 62.300 0.010 0.000 0.814 118 V CB 1.087 32.891 31.823 -0.032 0.000 1.040 118 V HN 0.688 nan 8.190 nan 0.000 0.440 119 P HA 0.635 nan 4.420 nan 0.000 0.294 119 P C -1.004 176.329 177.300 0.055 0.000 1.294 119 P CA -0.416 62.719 63.100 0.060 0.000 0.827 119 P CB 1.776 33.513 31.700 0.062 0.000 0.992 120 L N 1.867 123.132 121.223 0.069 0.000 2.371 120 L HA 0.569 4.908 4.340 -0.001 0.000 0.262 120 L C -0.412 176.514 176.870 0.093 0.000 1.006 120 L CA -1.375 53.520 54.840 0.092 0.000 0.818 120 L CB 2.425 44.563 42.059 0.132 0.000 1.354 120 L HN 0.013 nan 8.230 nan 0.000 0.415 121 V N 2.517 122.487 119.914 0.093 0.000 2.394 121 V HA 0.340 4.459 4.120 -0.001 0.000 0.282 121 V C -0.136 176.009 176.094 0.086 0.000 1.031 121 V CA -0.564 61.781 62.300 0.075 0.000 0.881 121 V CB 1.833 33.689 31.823 0.055 0.000 0.982 121 V HN 0.407 nan 8.190 nan 0.000 0.451 122 V N 4.395 124.349 119.914 0.067 0.000 2.370 122 V HA 0.370 4.490 4.120 -0.001 0.000 0.283 122 V C -0.212 175.880 176.094 -0.004 0.000 1.023 122 V CA -0.798 61.532 62.300 0.050 0.000 0.857 122 V CB 1.514 33.403 31.823 0.110 0.000 0.985 122 V HN 0.765 nan 8.190 nan 0.000 0.443 123 D N 3.803 124.175 120.400 -0.047 0.000 2.295 123 D HA 0.305 4.945 4.640 -0.001 0.000 0.248 123 D C -0.358 175.897 176.300 -0.076 0.000 1.154 123 D CA 0.043 54.009 54.000 -0.057 0.000 0.857 123 D CB 2.147 42.904 40.800 -0.072 0.000 1.117 123 D HN 0.281 nan 8.370 nan 0.000 0.468 124 V N 4.478 124.355 119.914 -0.063 0.000 2.311 124 V HA 0.155 4.274 4.120 -0.001 0.000 0.275 124 V C 1.251 177.259 176.094 -0.143 0.000 1.022 124 V CA -0.380 61.853 62.300 -0.112 0.000 0.830 124 V CB 1.210 33.039 31.823 0.009 0.000 1.012 124 V HN 0.458 nan 8.190 nan 0.000 0.452 125 L N 2.667 123.763 121.223 -0.212 0.000 2.616 125 L HA 0.212 4.551 4.340 -0.001 0.000 0.229 125 L C 1.211 178.109 176.870 0.046 0.000 1.110 125 L CA 0.411 55.214 54.840 -0.062 0.000 0.884 125 L CB 0.485 42.501 42.059 -0.072 0.000 1.115 125 L HN 0.680 nan 8.230 nan 0.000 0.481 126 T N -0.213 114.294 114.554 -0.078 0.000 2.837 126 T HA 0.220 4.570 4.350 -0.001 0.000 0.285 126 T C 0.004 174.649 174.700 -0.092 0.000 0.984 126 T CA -0.558 61.463 62.100 -0.132 0.000 1.049 126 T CB 1.121 69.825 68.868 -0.275 0.000 0.947 126 T HN 0.271 nan 8.240 nan 0.000 0.472 127 D N 2.857 123.210 120.400 -0.079 0.000 2.696 127 D HA 0.138 4.777 4.640 -0.001 0.000 0.269 127 D C -0.201 176.069 176.300 -0.051 0.000 1.319 127 D CA -0.507 53.470 54.000 -0.039 0.000 0.826 127 D CB -0.270 40.521 40.800 -0.016 0.000 1.086 127 D HN 0.333 nan 8.370 nan 0.000 0.481 128 N N 1.376 120.023 118.700 -0.088 0.000 2.626 128 N HA 0.286 5.025 4.740 -0.001 0.000 0.242 128 N C -2.014 173.435 175.510 -0.102 0.000 1.005 128 N CA -2.117 50.879 53.050 -0.090 0.000 0.905 128 N CB 2.096 40.519 38.487 -0.107 0.000 1.128 128 N HN -0.210 nan 8.380 nan 0.000 0.512 129 P HA -0.062 nan 4.420 nan 0.000 0.219 129 P C 0.302 177.505 177.300 -0.162 0.000 1.146 129 P CA 1.059 64.005 63.100 -0.257 0.000 0.808 129 P CB 0.466 31.818 31.700 -0.581 0.000 0.779 130 D N -0.782 119.553 120.400 -0.108 0.000 2.182 130 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 130 D C 1.195 177.472 176.300 -0.038 0.000 0.986 130 D CA 1.104 55.066 54.000 -0.062 0.000 0.847 130 D CB -0.541 40.228 40.800 -0.051 0.000 0.942 130 D HN 0.212 nan 8.370 nan 0.000 0.467 131 D N -0.008 120.362 120.400 -0.049 0.000 2.350 131 D HA 0.120 4.760 4.640 -0.001 0.000 0.213 131 D C 0.430 176.740 176.300 0.016 0.000 1.031 131 D CA 0.069 54.051 54.000 -0.030 0.000 0.861 131 D CB -0.171 40.583 40.800 -0.078 0.000 0.926 131 D HN 0.070 nan 8.370 nan 0.000 0.520 132 A N 1.123 123.953 122.820 0.016 0.000 2.580 132 A HA -0.017 4.303 4.320 -0.001 0.000 0.244 132 A C 0.445 178.088 177.584 0.098 0.000 1.045 132 A CA 0.467 52.534 52.037 0.051 0.000 0.761 132 A CB 0.009 19.000 19.000 -0.014 0.000 0.962 132 A HN -0.056 nan 8.150 nan 0.000 0.512 133 K N 2.088 122.540 120.400 0.088 0.000 2.235 133 K HA 0.522 4.841 4.320 -0.001 0.000 0.266 133 K C -1.205 175.420 176.600 0.041 0.000 0.980 133 K CA -0.229 56.123 56.287 0.108 0.000 0.849 133 K CB 0.552 33.105 32.500 0.089 0.000 1.098 133 K HN 0.494 nan 8.250 nan 0.000 0.445 134 F N 3.943 123.846 119.950 -0.079 0.000 2.456 134 F HA 0.125 4.652 4.527 -0.001 0.000 0.358 134 F C 1.140 176.849 175.800 -0.152 0.000 1.095 134 F CA -0.237 57.687 58.000 -0.127 0.000 1.216 134 F CB 0.390 39.333 39.000 -0.095 0.000 1.125 134 F HN 0.655 nan 8.300 nan 0.000 0.549 135 N N 0.506 119.110 118.700 -0.159 0.000 2.332 135 N HA 0.086 4.826 4.740 -0.001 0.000 0.282 135 N C 0.113 175.574 175.510 -0.082 0.000 1.288 135 N CA -0.339 52.610 53.050 -0.167 0.000 0.949 135 N CB 0.016 38.301 38.487 -0.338 0.000 1.108 135 N HN 0.337 nan 8.380 nan 0.000 0.542 136 S N -2.549 113.088 115.700 -0.104 0.000 2.593 136 S HA 0.501 4.971 4.470 -0.001 0.000 0.236 136 S C 0.112 174.688 174.600 -0.041 0.000 0.991 136 S CA -0.007 58.170 58.200 -0.038 0.000 0.963 136 S CB -0.632 62.553 63.200 -0.025 0.000 0.865 136 S HN 1.079 nan 8.310 nan 0.000 0.488 137 G N 1.843 110.555 108.800 -0.147 0.000 2.697 137 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.686 137 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.686 137 G C -1.062 173.727 174.900 -0.185 0.000 1.179 137 G CA -1.045 43.986 45.100 -0.115 0.000 0.765 137 G HN 0.319 nan 8.290 nan 0.000 0.649 138 H N 0.648 119.772 119.070 0.091 0.000 2.508 138 H HA 0.636 5.191 4.556 -0.001 0.000 0.358 138 H C 1.518 176.836 175.328 -0.016 0.000 1.212 138 H CA 0.128 56.188 56.048 0.020 0.000 1.356 138 H CB 1.511 31.255 29.762 -0.031 0.000 1.525 138 H HN 0.898 nan 8.280 nan 0.000 0.578 139 A N 1.675 124.570 122.820 0.124 0.000 2.016 139 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 139 A C 1.346 178.850 177.584 -0.133 0.000 1.162 139 A CA 1.216 53.276 52.037 0.039 0.000 0.662 139 A CB -0.219 18.824 19.000 0.072 0.000 0.812 139 A HN 0.687 nan 8.150 nan 0.000 0.450 140 G N -1.277 107.444 108.800 -0.132 0.000 2.788 140 G HA2 0.474 4.433 3.960 -0.001 0.000 0.293 140 G HA3 0.474 4.433 3.960 -0.001 0.000 0.293 140 G C -0.817 173.873 174.900 -0.350 0.000 1.305 140 G CA -0.754 44.196 45.100 -0.251 0.000 1.005 140 G HN 0.152 nan 8.290 nan 0.000 0.496 141 N N -0.032 118.325 118.700 -0.572 0.000 2.381 141 N HA 0.323 5.062 4.740 -0.001 0.000 0.254 141 N C -0.487 174.595 175.510 -0.714 0.000 1.264 141 N CA 0.046 52.669 53.050 -0.712 0.000 0.942 141 N CB 1.557 39.627 38.487 -0.696 0.000 1.190 141 N HN 0.649 nan 8.380 nan 0.000 0.495 142 E N -0.055 119.831 120.200 -0.524 0.000 2.292 142 E HA 0.325 4.675 4.350 -0.001 0.000 0.272 142 E C -1.720 174.928 176.600 0.079 0.000 0.881 142 E CA -0.548 55.763 56.400 -0.148 0.000 0.754 142 E CB 1.309 30.917 29.700 -0.154 0.000 1.201 142 E HN 0.361 nan 8.360 nan 0.000 0.425 143 F N 5.056 125.146 119.950 0.234 0.000 2.469 143 F HA 0.599 5.125 4.527 -0.001 0.000 0.332 143 F C -1.892 173.980 175.800 0.120 0.000 1.103 143 F CA -0.546 57.585 58.000 0.217 0.000 0.979 143 F CB 0.710 39.845 39.000 0.225 0.000 1.137 143 F HN 0.363 nan 8.300 nan 0.000 0.463 144 L N 6.560 127.249 121.223 -0.890 0.000 2.370 144 L HA 0.579 4.918 4.340 -0.001 0.000 0.266 144 L C -1.515 174.880 176.870 -0.792 0.000 1.002 144 L CA -0.707 53.732 54.840 -0.668 0.000 0.818 144 L CB 2.116 43.960 42.059 -0.358 0.000 1.325 144 L HN 0.666 nan 8.230 nan 0.000 0.418 145 F N 1.728 121.340 119.950 -0.562 0.000 2.557 145 F HA 0.640 5.167 4.527 -0.001 0.000 0.316 145 F C -0.935 174.757 175.800 -0.180 0.000 1.141 145 F CA -0.826 56.986 58.000 -0.313 0.000 0.922 145 F CB 1.551 40.479 39.000 -0.120 0.000 1.194 145 F HN 0.076 nan 8.300 nan 0.000 0.443 146 V N 8.175 127.672 119.914 -0.696 0.000 2.389 146 V HA 0.112 4.232 4.120 -0.001 0.000 0.264 146 V C 0.991 176.769 176.094 -0.527 0.000 1.049 146 V CA 0.094 62.111 62.300 -0.472 0.000 0.932 146 V CB 0.805 32.410 31.823 -0.362 0.000 1.011 146 V HN 0.929 nan 8.190 nan 0.000 0.475 147 L N 3.383 124.501 121.223 -0.175 0.000 2.102 147 L HA 0.227 4.567 4.340 -0.001 0.000 0.202 147 L C 0.850 177.702 176.870 -0.030 0.000 1.076 147 L CA 1.154 55.997 54.840 0.005 0.000 0.761 147 L CB 0.252 42.365 42.059 0.090 0.000 0.921 147 L HN 0.639 nan 8.230 nan 0.000 0.444 148 E N -1.822 118.347 120.200 -0.052 0.000 2.356 148 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 148 E C -0.271 176.300 176.600 -0.049 0.000 0.904 148 E CA -0.053 56.324 56.400 -0.038 0.000 0.757 148 E CB 2.338 32.029 29.700 -0.015 0.000 1.232 148 E HN 0.159 nan 8.360 nan 0.000 0.442 149 G N 2.030 110.806 108.800 -0.040 0.000 2.553 149 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.242 149 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.242 149 G C -0.516 174.359 174.900 -0.040 0.000 1.277 149 G CA 0.196 45.278 45.100 -0.031 0.000 0.910 149 G HN 0.624 nan 8.290 nan 0.000 0.576 150 E N -0.646 119.541 120.200 -0.022 0.000 2.278 150 E HA 0.540 4.889 4.350 -0.001 0.000 0.272 150 E C -0.749 175.863 176.600 0.021 0.000 0.890 150 E CA -0.951 55.441 56.400 -0.013 0.000 0.770 150 E CB 1.035 30.733 29.700 -0.003 0.000 1.212 150 E HN 0.463 nan 8.360 nan 0.000 0.415 151 I N 3.334 123.922 120.570 0.030 0.000 2.437 151 I HA 0.218 4.388 4.170 -0.001 0.000 0.298 151 I C -0.262 175.960 176.117 0.175 0.000 0.984 151 I CA -0.546 60.817 61.300 0.104 0.000 1.214 151 I CB 1.458 39.499 38.000 0.068 0.000 1.365 151 I HN 0.691 nan 8.210 nan 0.000 0.469 152 H N 6.546 125.701 119.070 0.142 0.000 2.623 152 H HA 0.392 4.947 4.556 -0.001 0.000 0.299 152 H C -0.504 174.949 175.328 0.208 0.000 1.052 152 H CA -0.520 55.614 56.048 0.143 0.000 1.231 152 H CB 1.088 30.906 29.762 0.094 0.000 1.389 152 H HN 0.543 nan 8.280 nan 0.000 0.469 153 M N 5.357 125.210 119.600 0.421 0.000 2.264 153 M HA 0.353 4.833 4.480 -0.001 0.000 0.352 153 M C -1.349 175.147 176.300 0.327 0.000 1.173 153 M CA -0.443 55.077 55.300 0.367 0.000 1.075 153 M CB 0.619 33.484 32.600 0.442 0.000 1.621 153 M HN 0.549 nan 8.290 nan 0.000 0.457 154 K N 4.489 124.941 120.400 0.086 0.000 2.318 154 K HA 0.681 5.001 4.320 -0.001 0.000 0.249 154 K C -1.724 174.951 176.600 0.124 0.000 0.942 154 K CA -0.595 55.748 56.287 0.093 0.000 0.808 154 K CB 2.106 34.653 32.500 0.078 0.000 1.189 154 K HN 0.803 nan 8.250 nan 0.000 0.428 155 W N -0.149 121.212 121.300 0.101 0.000 3.025 155 W HA 0.629 5.288 4.660 -0.001 0.000 0.343 155 W C -0.061 176.626 176.519 0.280 0.000 1.246 155 W CA -0.169 57.275 57.345 0.165 0.000 1.178 155 W CB 0.182 29.666 29.460 0.040 0.000 1.463 155 W HN 0.871 nan 8.180 nan 0.000 0.578 156 G N 1.047 110.132 108.800 0.475 0.000 2.603 156 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.245 156 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.245 156 G C -0.857 174.114 174.900 0.119 0.000 1.195 156 G CA 0.272 45.515 45.100 0.238 0.000 0.953 156 G HN 1.004 nan 8.290 nan 0.000 0.566 157 D N 2.013 122.393 120.400 -0.034 0.000 2.336 157 D HA 0.381 5.020 4.640 -0.001 0.000 0.249 157 D C 1.833 177.911 176.300 -0.371 0.000 1.213 157 D CA 0.300 54.206 54.000 -0.156 0.000 0.870 157 D CB 0.943 41.672 40.800 -0.119 0.000 1.076 157 D HN 0.669 nan 8.370 nan 0.000 0.483 158 K N 2.948 122.928 120.400 -0.699 0.000 2.360 158 K HA -0.135 4.184 4.320 -0.001 0.000 0.201 158 K C 0.877 177.153 176.600 -0.539 0.000 1.046 158 K CA 0.985 56.564 56.287 -1.181 0.000 0.940 158 K CB 0.203 31.901 32.500 -1.338 0.000 0.748 158 K HN 0.297 nan 8.250 nan 0.000 0.465 159 E N 1.035 121.038 120.200 -0.328 0.000 2.230 159 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 159 E C 0.212 176.720 176.600 -0.153 0.000 0.987 159 E CA 0.610 56.891 56.400 -0.198 0.000 0.841 159 E CB 0.006 29.619 29.700 -0.146 0.000 0.783 159 E HN 0.519 nan 8.360 nan 0.000 0.481 160 N N 0.838 119.443 118.700 -0.160 0.000 2.732 160 N HA 0.121 4.860 4.740 -0.001 0.000 0.235 160 N C -2.837 172.593 175.510 -0.134 0.000 1.466 160 N CA -0.971 52.008 53.050 -0.119 0.000 0.751 160 N CB 1.288 39.718 38.487 -0.094 0.000 1.317 160 N HN -0.147 nan 8.380 nan 0.000 0.525 161 P HA 0.249 nan 4.420 nan 0.000 0.279 161 P C -0.745 176.391 177.300 -0.273 0.000 1.252 161 P CA -0.381 62.638 63.100 -0.135 0.000 0.811 161 P CB 1.215 32.961 31.700 0.076 0.000 1.035 162 K N 1.665 121.717 120.400 -0.581 0.000 2.202 162 K HA 0.324 4.644 4.320 -0.001 0.000 0.264 162 K C 0.385 176.396 176.600 -0.982 0.000 1.010 162 K CA -0.001 55.704 56.287 -0.970 0.000 0.940 162 K CB 0.770 32.178 32.500 -1.820 0.000 0.983 162 K HN 0.535 nan 8.250 nan 0.000 0.475 163 E N -0.396 119.399 120.200 -0.675 0.000 2.408 163 E HA 0.688 5.038 4.350 -0.001 0.000 0.275 163 E C -1.476 175.143 176.600 0.032 0.000 0.935 163 E CA -1.092 55.197 56.400 -0.186 0.000 0.775 163 E CB 2.362 32.051 29.700 -0.019 0.000 1.277 163 E HN 0.579 nan 8.360 nan 0.000 0.455 164 A N 1.918 124.833 122.820 0.157 0.000 2.540 164 A HA 0.451 4.771 4.320 -0.001 0.000 0.297 164 A C -1.774 175.805 177.584 -0.008 0.000 1.056 164 A CA -0.683 51.437 52.037 0.139 0.000 0.700 164 A CB 1.083 20.281 19.000 0.330 0.000 1.280 164 A HN 0.375 nan 8.150 nan 0.000 0.398 165 L N 2.718 123.894 121.223 -0.077 0.000 2.265 165 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 165 L C -0.753 176.109 176.870 -0.014 0.000 1.058 165 L CA 0.049 54.838 54.840 -0.085 0.000 0.809 165 L CB 0.559 42.549 42.059 -0.115 0.000 1.179 165 L HN 0.656 nan 8.230 nan 0.000 0.429 166 L N 6.967 128.192 121.223 0.003 0.000 2.353 166 L HA 0.412 4.751 4.340 -0.001 0.000 0.270 166 L C -2.035 174.807 176.870 -0.047 0.000 1.003 166 L CA -1.582 53.250 54.840 -0.014 0.000 0.862 166 L CB 1.850 43.908 42.059 -0.001 0.000 1.221 166 L HN 0.363 nan 8.230 nan 0.000 0.430 167 P HA 0.077 nan 4.420 nan 0.000 0.275 167 P C -0.121 177.105 177.300 -0.123 0.000 1.266 167 P CA -0.332 62.728 63.100 -0.068 0.000 0.793 167 P CB 0.474 32.145 31.700 -0.048 0.000 1.074 168 T N 0.501 114.983 114.554 -0.121 0.000 2.905 168 T HA 0.271 4.620 4.350 -0.001 0.000 0.299 168 T C 1.397 175.955 174.700 -0.237 0.000 1.024 168 T CA 1.887 63.879 62.100 -0.180 0.000 1.151 168 T CB -0.745 68.061 68.868 -0.103 0.000 0.987 168 T HN 0.832 nan 8.240 nan 0.000 0.535 169 G N 1.879 110.383 108.800 -0.492 0.000 2.217 169 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.246 169 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.246 169 G C 0.332 174.980 174.900 -0.419 0.000 0.990 169 G CA -0.002 44.792 45.100 -0.511 0.000 0.627 169 G HN 1.183 nan 8.290 nan 0.000 0.522 170 A N 0.176 122.789 122.820 -0.346 0.000 2.425 170 A HA 0.708 5.027 4.320 -0.001 0.000 0.242 170 A C 0.841 178.304 177.584 -0.202 0.000 1.077 170 A CA 1.239 53.164 52.037 -0.187 0.000 0.781 170 A CB 0.397 19.320 19.000 -0.129 0.000 1.020 170 A HN 2.033 nan 8.150 nan 0.000 0.494 171 S N 0.291 115.975 115.700 -0.028 0.000 2.599 171 S HA 0.879 5.349 4.470 -0.001 0.000 0.294 171 S C -0.709 173.882 174.600 -0.014 0.000 1.094 171 S CA -0.781 57.424 58.200 0.008 0.000 0.931 171 S CB 1.391 64.768 63.200 0.295 0.000 1.093 171 S HN 0.610 nan 8.310 nan 0.000 0.488 172 M N 1.830 121.371 119.600 -0.098 0.000 2.520 172 M HA 0.592 5.071 4.480 -0.001 0.000 0.283 172 M C -1.457 174.878 176.300 0.058 0.000 1.237 172 M CA -0.305 54.971 55.300 -0.039 0.000 0.885 172 M CB 1.956 34.497 32.600 -0.098 0.000 1.727 172 M HN 0.786 nan 8.290 nan 0.000 0.468 173 F N 1.661 121.582 119.950 -0.050 0.000 2.507 173 F HA 0.897 5.424 4.527 -0.001 0.000 0.325 173 F C -1.574 174.154 175.800 -0.120 0.000 1.116 173 F CA -0.845 57.161 58.000 0.011 0.000 0.930 173 F CB 1.275 40.327 39.000 0.087 0.000 1.146 173 F HN 0.333 nan 8.300 nan 0.000 0.447 174 V N 5.684 125.097 119.914 -0.834 0.000 2.444 174 V HA 0.275 4.394 4.120 -0.001 0.000 0.294 174 V C -0.152 175.349 176.094 -0.989 0.000 1.022 174 V CA -0.873 60.979 62.300 -0.747 0.000 0.850 174 V CB 1.381 32.808 31.823 -0.660 0.000 0.992 174 V HN 0.823 nan 8.190 nan 0.000 0.426 175 E N 3.178 123.010 120.200 -0.614 0.000 2.390 175 E HA 0.184 4.533 4.350 -0.001 0.000 0.261 175 E C 0.292 176.728 176.600 -0.274 0.000 1.076 175 E CA -0.459 55.725 56.400 -0.360 0.000 0.905 175 E CB 0.740 30.464 29.700 0.040 0.000 0.984 175 E HN 0.879 nan 8.360 nan 0.000 0.427 176 E N 3.598 123.632 120.200 -0.276 0.000 2.604 176 E HA -0.236 4.113 4.350 -0.001 0.000 0.267 176 E C -0.456 175.961 176.600 -0.306 0.000 0.970 176 E CA 0.304 56.483 56.400 -0.370 0.000 0.956 176 E CB 0.112 29.484 29.700 -0.546 0.000 0.939 176 E HN 0.696 nan 8.360 nan 0.000 0.465 177 H N -1.520 117.548 119.070 -0.003 0.000 3.631 177 H HA -0.153 4.402 4.556 -0.001 0.000 0.202 177 H C -0.452 174.890 175.328 0.023 0.000 1.029 177 H CA 0.883 56.933 56.048 0.004 0.000 1.208 177 H CB -2.189 27.581 29.762 0.013 0.000 1.124 177 H HN 0.376 nan 8.280 nan 0.000 0.329 178 V N 3.118 123.095 119.914 0.104 0.000 2.408 178 V HA 0.208 4.327 4.120 -0.001 0.000 0.267 178 V C -1.700 174.525 176.094 0.217 0.000 1.047 178 V CA -1.159 61.225 62.300 0.140 0.000 0.937 178 V CB 1.349 33.216 31.823 0.073 0.000 0.999 178 V HN -0.046 nan 8.190 nan 0.000 0.472 179 P HA 0.237 nan 4.420 nan 0.000 0.271 179 P C -0.736 176.739 177.300 0.292 0.000 1.216 179 P CA 0.329 63.567 63.100 0.230 0.000 0.776 179 P CB 0.376 32.264 31.700 0.314 0.000 0.881 180 H N 0.253 119.225 119.070 -0.165 0.000 3.042 180 H HA 0.833 5.388 4.556 -0.001 0.000 0.346 180 H C -1.878 172.945 175.328 -0.841 0.000 1.294 180 H CA -1.310 54.437 56.048 -0.501 0.000 1.141 180 H CB 1.029 30.564 29.762 -0.379 0.000 1.872 180 H HN 0.484 nan 8.280 nan 0.000 0.541 181 A N 1.336 123.513 122.820 -1.071 0.000 2.572 181 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 181 A C -2.008 175.128 177.584 -0.747 0.000 1.072 181 A CA -0.743 50.781 52.037 -0.856 0.000 0.691 181 A CB 1.684 20.168 19.000 -0.859 0.000 1.291 181 A HN 0.429 nan 8.150 nan 0.000 0.404 182 F N 0.224 120.180 119.950 0.009 0.000 2.578 182 F HA 0.716 5.242 4.527 -0.001 0.000 0.311 182 F C 0.662 176.571 175.800 0.181 0.000 1.094 182 F CA -0.170 57.903 58.000 0.121 0.000 0.923 182 F CB 2.979 42.075 39.000 0.161 0.000 1.230 182 F HN 0.775 nan 8.300 nan 0.000 0.450 183 T N -0.831 113.911 114.554 0.313 0.000 2.864 183 T HA 0.879 5.229 4.350 -0.001 0.000 0.289 183 T C -0.390 174.412 174.700 0.171 0.000 1.082 183 T CA -0.982 61.231 62.100 0.187 0.000 1.009 183 T CB 1.510 70.411 68.868 0.055 0.000 1.234 183 T HN 0.825 nan 8.240 nan 0.000 0.526 184 A N 0.593 123.462 122.820 0.082 0.000 2.346 184 A HA 0.728 5.048 4.320 -0.001 0.000 0.252 184 A C 0.905 178.549 177.584 0.100 0.000 1.089 184 A CA -0.253 51.828 52.037 0.073 0.000 0.797 184 A CB -0.721 18.292 19.000 0.022 0.000 1.047 184 A HN 1.575 nan 8.150 nan 0.000 0.494 185 A N 0.884 123.767 122.820 0.105 0.000 2.483 185 A HA 0.376 4.695 4.320 -0.001 0.000 0.238 185 A C 0.729 178.366 177.584 0.089 0.000 1.070 185 A CA -0.033 52.084 52.037 0.133 0.000 0.770 185 A CB -0.087 18.964 19.000 0.085 0.000 1.008 185 A HN 0.901 nan 8.150 nan 0.000 0.497 186 K N 1.423 121.886 120.400 0.106 0.000 2.504 186 K HA 0.147 4.466 4.320 -0.001 0.000 0.278 186 K C 1.171 177.789 176.600 0.031 0.000 1.025 186 K CA 1.180 57.498 56.287 0.051 0.000 1.093 186 K CB -0.404 32.129 32.500 0.055 0.000 0.873 186 K HN 1.782 nan 8.250 nan 0.000 0.483 187 G N 2.975 111.782 108.800 0.011 0.000 2.175 187 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.265 187 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.265 187 G C 0.575 175.479 174.900 0.008 0.000 0.979 187 G CA 0.979 46.082 45.100 0.006 0.000 0.663 187 G HN 0.833 nan 8.290 nan 0.000 0.533 188 T N -2.590 111.971 114.554 0.012 0.000 3.107 188 T HA 0.470 4.819 4.350 -0.001 0.000 0.249 188 T C 2.411 177.113 174.700 0.003 0.000 1.096 188 T CA 1.452 63.557 62.100 0.009 0.000 1.012 188 T CB 0.490 69.366 68.868 0.013 0.000 0.977 188 T HN 2.179 nan 8.240 nan 0.000 0.527 189 G N 1.631 110.432 108.800 0.001 0.000 4.890 189 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.221 189 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.221 189 G C 0.272 175.170 174.900 -0.004 0.000 1.472 189 G CA 0.441 45.540 45.100 -0.001 0.000 0.962 189 G HN 1.755 nan 8.290 nan 0.000 0.671 190 S N -0.480 115.216 115.700 -0.008 0.000 2.565 190 S HA 0.993 5.463 4.470 -0.001 0.000 0.269 190 S C -0.565 174.025 174.600 -0.016 0.000 1.153 190 S CA 0.561 58.751 58.200 -0.017 0.000 0.835 190 S CB 1.617 64.804 63.200 -0.022 0.000 1.122 190 S HN 2.497 nan 8.310 nan 0.000 0.462 191 A N 1.098 123.905 122.820 -0.023 0.000 2.588 191 A HA 0.922 5.241 4.320 -0.001 0.000 0.290 191 A C -1.454 176.111 177.584 -0.033 0.000 1.136 191 A CA -0.860 51.162 52.037 -0.025 0.000 0.681 191 A CB 1.717 20.707 19.000 -0.017 0.000 1.282 191 A HN 0.981 nan 8.150 nan 0.000 0.421 192 K N 0.098 120.473 120.400 -0.042 0.000 2.513 192 K HA 0.628 4.947 4.320 -0.001 0.000 0.251 192 K C -1.863 174.700 176.600 -0.061 0.000 0.939 192 K CA -0.557 55.708 56.287 -0.037 0.000 0.793 192 K CB 1.539 34.030 32.500 -0.016 0.000 1.241 192 K HN 0.859 nan 8.250 nan 0.000 0.431 193 L N 1.481 122.663 121.223 -0.068 0.000 2.327 193 L HA 0.674 5.013 4.340 -0.001 0.000 0.258 193 L C -0.874 175.984 176.870 -0.020 0.000 1.024 193 L CA -0.909 53.876 54.840 -0.092 0.000 0.825 193 L CB 1.189 43.107 42.059 -0.234 0.000 1.386 193 L HN 0.625 nan 8.230 nan 0.000 0.417 194 I N 1.458 122.045 120.570 0.028 0.000 2.336 194 I HA 0.795 4.965 4.170 -0.001 0.000 0.292 194 I C -0.470 175.649 176.117 0.003 0.000 0.991 194 I CA -0.513 60.825 61.300 0.063 0.000 1.227 194 I CB 1.307 39.389 38.000 0.136 0.000 1.366 194 I HN 0.967 nan 8.210 nan 0.000 0.466 195 A N 7.337 130.170 122.820 0.021 0.000 2.303 195 A HA 0.673 4.992 4.320 -0.001 0.000 0.320 195 A C -1.090 176.544 177.584 0.085 0.000 1.192 195 A CA -0.458 51.587 52.037 0.014 0.000 0.821 195 A CB 1.266 20.278 19.000 0.020 0.000 1.188 195 A HN 0.488 nan 8.150 nan 0.000 0.492 196 V N 3.887 123.896 119.914 0.158 0.000 2.304 196 V HA 0.203 4.322 4.120 -0.001 0.000 0.278 196 V C -0.203 176.046 176.094 0.257 0.000 1.018 196 V CA -0.697 61.739 62.300 0.226 0.000 0.814 196 V CB 0.671 32.691 31.823 0.328 0.000 1.021 196 V HN 0.922 nan 8.190 nan 0.000 0.440 197 N N 4.623 123.384 118.700 0.102 0.000 2.514 197 N HA 0.716 5.456 4.740 -0.001 0.000 0.277 197 N C -0.565 175.026 175.510 0.136 0.000 1.126 197 N CA -0.226 52.820 53.050 -0.008 0.000 0.978 197 N CB 0.997 39.362 38.487 -0.204 0.000 1.106 197 N HN 0.668 nan 8.380 nan 0.000 0.461 198 F N 0.000 119.931 119.950 -0.032 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 198 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 198 F CB 0.000 39.011 39.000 0.018 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574