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 2vga_1_A DATA FIRST_RESID 6 DATA SEQUENCE cDSDNKEYMG IEVYVEATLD EPLRQTTcES KIHKYGASVS NGGLNISVDL DATA SEQUENCE LNcFLNFHTV GVYTNRDTVY AKFASLDPWT TEPINSMTHD DLVKLTEEcI DATA SEQUENCE VDIYLKcEVD KTKDFMKTNG NRLKPRDFKT VPPSNVGSMI ELQSDYcVND DATA SEQUENCE VTTYVKIYDE cGNIKQHSIP TLRDYFTTKN GQPRKILKKK FDNc 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 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c C 0.000 174.101 174.090 0.018 0.000 1.270 6 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 6 c CB 0.000 42.459 42.510 -0.084 0.000 2.134 7 D N 1.101 121.539 120.400 0.063 0.000 2.434 7 D HA 0.241 4.882 4.640 0.002 0.000 0.275 7 D C 0.235 176.585 176.300 0.083 0.000 1.172 7 D CA 0.157 54.179 54.000 0.037 0.000 0.916 7 D CB 0.815 41.618 40.800 0.006 0.000 1.041 7 D HN 0.116 nan 8.370 nan 0.000 0.501 8 S N 2.835 118.584 115.700 0.081 0.000 3.364 8 S HA -0.129 4.343 4.470 0.002 0.000 0.398 8 S C 0.726 175.369 174.600 0.073 0.000 1.011 8 S CA 0.086 58.342 58.200 0.093 0.000 1.756 8 S CB -0.328 62.920 63.200 0.079 0.000 1.100 8 S HN 0.421 nan 8.310 nan 0.000 0.613 9 D N 2.548 123.002 120.400 0.089 0.000 2.144 9 D HA -0.105 4.536 4.640 0.002 0.000 0.199 9 D C 1.048 177.371 176.300 0.039 0.000 0.984 9 D CA 1.128 55.166 54.000 0.064 0.000 0.834 9 D CB -0.061 40.782 40.800 0.073 0.000 0.955 9 D HN 0.805 nan 8.370 nan 0.000 0.465 10 N N 0.955 119.677 118.700 0.036 0.000 2.521 10 N HA 0.095 4.836 4.740 0.002 0.000 0.236 10 N C -0.674 174.869 175.510 0.056 0.000 1.067 10 N CA -0.229 52.852 53.050 0.053 0.000 0.939 10 N CB 0.930 39.437 38.487 0.033 0.000 1.201 10 N HN -0.034 nan 8.380 nan 0.000 0.511 11 K N 1.643 122.081 120.400 0.064 0.000 2.130 11 K HA 0.255 4.576 4.320 0.002 0.000 0.268 11 K C -0.353 176.267 176.600 0.033 0.000 0.983 11 K CA -0.644 55.632 56.287 -0.020 0.000 0.893 11 K CB 1.416 33.857 32.500 -0.098 0.000 1.066 11 K HN 0.511 nan 8.250 nan 0.000 0.450 12 E N 1.992 122.154 120.200 -0.064 0.000 2.207 12 E HA 0.268 4.619 4.350 0.002 0.000 0.270 12 E C -1.101 175.407 176.600 -0.154 0.000 0.927 12 E CA -0.578 55.847 56.400 0.042 0.000 0.799 12 E CB 1.372 31.121 29.700 0.081 0.000 1.172 12 E HN 0.406 nan 8.360 nan 0.000 0.404 13 Y N 1.465 121.819 120.300 0.091 0.000 2.331 13 Y HA 0.374 4.926 4.550 0.003 0.000 0.334 13 Y C 0.281 176.175 175.900 -0.011 0.000 0.960 13 Y CA -0.833 57.298 58.100 0.052 0.000 1.130 13 Y CB 1.301 39.839 38.460 0.130 0.000 1.164 13 Y HN 0.197 nan 8.280 nan 0.000 0.458 14 M N 2.141 121.747 119.600 0.011 0.000 2.662 14 M HA 0.652 5.133 4.480 0.002 0.000 0.310 14 M C 0.174 176.300 176.300 -0.290 0.000 1.204 14 M CA -0.767 54.454 55.300 -0.132 0.000 0.891 14 M CB 2.015 34.531 32.600 -0.140 0.000 1.732 14 M HN 0.776 nan 8.290 nan 0.000 0.467 15 G N 0.745 109.157 108.800 -0.646 0.000 2.600 15 G HA2 0.882 4.843 3.960 0.002 0.000 0.303 15 G HA3 0.882 4.843 3.960 0.002 0.000 0.303 15 G C -1.789 172.578 174.900 -0.888 0.000 1.253 15 G CA -0.553 44.033 45.100 -0.858 0.000 0.974 15 G HN 0.710 nan 8.290 nan 0.000 0.483 16 I N -0.650 119.672 120.570 -0.413 0.000 2.722 16 I HA 0.508 4.679 4.170 0.002 0.000 0.292 16 I C -1.520 174.706 176.117 0.182 0.000 1.267 16 I CA -0.654 60.582 61.300 -0.107 0.000 1.036 16 I CB 2.423 40.337 38.000 -0.144 0.000 1.281 16 I HN 0.526 nan 8.210 nan 0.000 0.423 17 E N 5.685 126.034 120.200 0.249 0.000 2.224 17 E HA 0.588 4.939 4.350 0.002 0.000 0.265 17 E C -1.597 175.143 176.600 0.234 0.000 0.878 17 E CA -0.699 55.857 56.400 0.260 0.000 0.759 17 E CB 2.762 32.599 29.700 0.229 0.000 1.164 17 E HN 0.328 nan 8.360 nan 0.000 0.414 18 V N 3.665 123.749 119.914 0.283 0.000 2.487 18 V HA 0.300 4.422 4.120 0.002 0.000 0.298 18 V C -1.149 175.154 176.094 0.348 0.000 1.028 18 V CA -0.869 61.594 62.300 0.272 0.000 0.860 18 V CB 1.060 33.027 31.823 0.239 0.000 0.991 18 V HN 0.622 nan 8.190 nan 0.000 0.427 19 Y N 4.882 125.319 120.300 0.228 0.000 2.352 19 Y HA 0.766 5.317 4.550 0.002 0.000 0.339 19 Y C -0.779 175.278 175.900 0.263 0.000 0.992 19 Y CA -0.639 57.611 58.100 0.249 0.000 1.100 19 Y CB 1.849 40.480 38.460 0.285 0.000 1.192 19 Y HN 0.402 nan 8.280 nan 0.000 0.458 20 V N 6.540 126.329 119.914 -0.208 0.000 2.531 20 V HA 0.338 4.459 4.120 0.002 0.000 0.301 20 V C -0.932 174.880 176.094 -0.470 0.000 1.034 20 V CA -0.923 61.258 62.300 -0.199 0.000 0.865 20 V CB 1.638 33.484 31.823 0.039 0.000 0.995 20 V HN 0.801 nan 8.190 nan 0.000 0.424 21 E N 3.940 123.907 120.200 -0.388 0.000 2.199 21 E HA 0.795 5.146 4.350 0.002 0.000 0.265 21 E C -0.953 175.503 176.600 -0.241 0.000 0.882 21 E CA -0.707 55.465 56.400 -0.379 0.000 0.759 21 E CB 1.950 31.565 29.700 -0.142 0.000 1.148 21 E HN 0.847 nan 8.360 nan 0.000 0.412 22 A N 3.677 126.322 122.820 -0.293 0.000 2.375 22 A HA 0.460 4.782 4.320 0.002 0.000 0.295 22 A C -0.713 176.759 177.584 -0.186 0.000 1.066 22 A CA -0.689 51.239 52.037 -0.181 0.000 0.722 22 A CB 1.794 20.710 19.000 -0.139 0.000 1.206 22 A HN 0.548 nan 8.150 nan 0.000 0.435 23 T N 3.934 118.411 114.554 -0.128 0.000 2.771 23 T HA 0.520 4.871 4.350 0.002 0.000 0.291 23 T C 0.293 174.950 174.700 -0.072 0.000 0.954 23 T CA 0.018 62.062 62.100 -0.093 0.000 1.045 23 T CB 0.163 68.995 68.868 -0.061 0.000 0.917 23 T HN 0.473 nan 8.240 nan 0.000 0.484 24 L N 2.589 123.775 121.223 -0.062 0.000 2.416 24 L HA 0.438 4.779 4.340 0.002 0.000 0.263 24 L C 1.370 178.224 176.870 -0.026 0.000 1.065 24 L CA -0.895 53.911 54.840 -0.056 0.000 0.798 24 L CB 0.623 42.648 42.059 -0.057 0.000 1.267 24 L HN 0.623 nan 8.230 nan 0.000 0.467 25 D N -1.825 118.565 120.400 -0.018 0.000 2.339 25 D HA 0.042 4.683 4.640 0.002 0.000 0.217 25 D C 0.093 176.410 176.300 0.027 0.000 1.050 25 D CA 0.253 54.257 54.000 0.007 0.000 0.856 25 D CB 0.349 41.160 40.800 0.019 0.000 0.922 25 D HN 0.511 nan 8.370 nan 0.000 0.518 26 E N -0.147 120.078 120.200 0.041 0.000 2.392 26 E HA 0.453 4.805 4.350 0.002 0.000 0.269 26 E C -2.692 173.957 176.600 0.082 0.000 0.924 26 E CA -2.403 54.041 56.400 0.073 0.000 0.784 26 E CB 1.967 31.757 29.700 0.150 0.000 1.292 26 E HN -0.075 nan 8.360 nan 0.000 0.447 27 P HA 0.058 nan 4.420 nan 0.000 0.272 27 P C -0.576 176.859 177.300 0.225 0.000 1.223 27 P CA -0.045 63.112 63.100 0.096 0.000 0.784 27 P CB 0.456 32.153 31.700 -0.006 0.000 0.923 28 L N 2.151 123.467 121.223 0.154 0.000 2.439 28 L HA 0.233 4.575 4.340 0.002 0.000 0.269 28 L C 1.235 178.192 176.870 0.145 0.000 1.179 28 L CA -0.091 54.816 54.840 0.113 0.000 0.828 28 L CB 0.134 42.223 42.059 0.049 0.000 1.106 28 L HN 0.321 nan 8.230 nan 0.000 0.467 29 R N 1.592 122.103 120.500 0.017 0.000 2.457 29 R HA 0.194 4.535 4.340 0.002 0.000 0.284 29 R C -0.417 175.849 176.300 -0.057 0.000 1.024 29 R CA -0.706 55.340 56.100 -0.089 0.000 1.025 29 R CB 0.968 31.129 30.300 -0.232 0.000 1.063 29 R HN 0.549 nan 8.270 nan 0.000 0.493 30 Q N 1.322 121.088 119.800 -0.057 0.000 2.281 30 Q HA 0.115 4.457 4.340 0.002 0.000 0.267 30 Q C -0.585 175.380 176.000 -0.059 0.000 1.053 30 Q CA -0.043 55.731 55.803 -0.049 0.000 0.905 30 Q CB 0.684 29.400 28.738 -0.036 0.000 1.195 30 Q HN 0.660 nan 8.270 nan 0.000 0.398 31 T N -0.749 113.772 114.554 -0.055 0.000 2.907 31 T HA 0.462 4.813 4.350 0.002 0.000 0.290 31 T C -0.203 174.470 174.700 -0.044 0.000 1.066 31 T CA -0.753 61.316 62.100 -0.051 0.000 1.012 31 T CB 1.923 70.761 68.868 -0.050 0.000 1.184 31 T HN 0.554 nan 8.240 nan 0.000 0.522 32 T N 0.210 114.742 114.554 -0.036 0.000 2.771 32 T HA 0.361 4.712 4.350 0.002 0.000 0.291 32 T C 0.182 174.866 174.700 -0.027 0.000 0.954 32 T CA -0.682 61.400 62.100 -0.030 0.000 1.045 32 T CB -0.273 68.581 68.868 -0.023 0.000 0.917 32 T HN 0.944 nan 8.240 nan 0.000 0.484 33 c N 5.102 123.685 118.600 -0.029 0.000 2.593 33 c HA 0.529 5.101 4.570 0.002 0.000 0.409 33 c C 0.256 174.339 174.090 -0.010 0.000 1.304 33 c CA -0.252 56.062 56.329 -0.024 0.000 2.007 33 c CB -0.949 41.541 42.510 -0.032 0.000 2.614 33 c HN 1.024 nan 8.230 nan 0.000 0.585 34 E N 3.158 123.357 120.200 -0.001 0.000 2.263 34 E HA 0.548 4.900 4.350 0.002 0.000 0.268 34 E C -0.902 175.715 176.600 0.028 0.000 0.884 34 E CA -0.185 56.223 56.400 0.014 0.000 0.766 34 E CB 1.610 31.320 29.700 0.018 0.000 1.196 34 E HN 0.844 nan 8.360 nan 0.000 0.416 35 S N 3.446 119.167 115.700 0.036 0.000 2.568 35 S HA 0.688 5.160 4.470 0.002 0.000 0.293 35 S C -0.791 173.858 174.600 0.080 0.000 1.089 35 S CA -1.032 57.203 58.200 0.059 0.000 0.945 35 S CB 1.869 65.088 63.200 0.032 0.000 1.077 35 S HN 0.426 nan 8.310 nan 0.000 0.485 36 K N 1.282 121.752 120.400 0.118 0.000 2.482 36 K HA 0.517 4.838 4.320 0.002 0.000 0.251 36 K C -1.483 175.201 176.600 0.140 0.000 0.936 36 K CA -0.397 55.971 56.287 0.136 0.000 0.791 36 K CB 2.046 34.646 32.500 0.167 0.000 1.213 36 K HN 0.603 nan 8.250 nan 0.000 0.428 37 I N 3.767 124.401 120.570 0.107 0.000 2.336 37 I HA 0.273 4.444 4.170 0.002 0.000 0.292 37 I C 0.035 176.184 176.117 0.053 0.000 0.991 37 I CA -0.493 60.835 61.300 0.046 0.000 1.227 37 I CB 0.828 38.888 38.000 0.099 0.000 1.366 37 I HN 0.734 nan 8.210 nan 0.000 0.466 38 H N 3.503 122.627 119.070 0.091 0.000 3.196 38 H HA 0.524 5.082 4.556 0.002 0.000 0.303 38 H C -0.693 174.626 175.328 -0.015 0.000 1.605 38 H CA -1.350 54.716 56.048 0.031 0.000 1.351 38 H CB 0.420 30.196 29.762 0.023 0.000 1.860 38 H HN 0.267 nan 8.280 nan 0.000 0.697 39 K N 0.856 121.317 120.400 0.102 0.000 2.378 39 K HA 0.047 4.368 4.320 0.002 0.000 0.288 39 K C -0.905 175.623 176.600 -0.120 0.000 1.057 39 K CA -0.253 55.927 56.287 -0.179 0.000 0.971 39 K CB -0.245 32.078 32.500 -0.295 0.000 0.975 39 K HN 0.618 nan 8.250 nan 0.000 0.475 40 Y N 0.088 120.360 120.300 -0.047 0.000 3.589 40 Y HA -0.265 4.287 4.550 0.004 0.000 0.218 40 Y C 0.338 176.159 175.900 -0.131 0.000 1.234 40 Y CA 0.936 58.951 58.100 -0.140 0.000 1.576 40 Y CB -2.064 36.327 38.460 -0.115 0.000 1.487 40 Y HN 0.821 nan 8.280 nan 0.000 0.616 41 G N -2.217 106.539 108.800 -0.073 0.000 2.430 41 G HA2 0.967 4.928 3.960 0.002 0.000 0.300 41 G HA3 0.967 4.928 3.960 0.002 0.000 0.300 41 G C -1.508 173.119 174.900 -0.455 0.000 1.330 41 G CA -0.077 44.941 45.100 -0.137 0.000 0.813 41 G HN 1.086 nan 8.290 nan 0.000 0.487 42 A N -1.093 121.504 122.820 -0.372 0.000 2.583 42 A HA 0.987 5.308 4.320 0.002 0.000 0.292 42 A C -0.406 177.184 177.584 0.009 0.000 1.045 42 A CA 0.446 52.367 52.037 -0.193 0.000 0.672 42 A CB 1.154 20.207 19.000 0.088 0.000 1.283 42 A HN 2.441 nan 8.150 nan 0.000 0.419 43 S N -0.647 115.180 115.700 0.211 0.000 2.579 43 S HA 0.861 5.333 4.470 0.002 0.000 0.272 43 S C -1.435 173.327 174.600 0.270 0.000 1.141 43 S CA -0.348 58.010 58.200 0.262 0.000 0.843 43 S CB 1.441 64.779 63.200 0.230 0.000 1.122 43 S HN 2.294 nan 8.310 nan 0.000 0.468 44 V N 0.986 121.038 119.914 0.229 0.000 2.777 44 V HA 0.774 4.896 4.120 0.002 0.000 0.306 44 V C -0.951 175.184 176.094 0.068 0.000 1.112 44 V CA -0.147 62.222 62.300 0.115 0.000 0.917 44 V CB 2.042 33.884 31.823 0.032 0.000 1.018 44 V HN 1.233 nan 8.190 nan 0.000 0.426 45 S N 7.102 122.824 115.700 0.037 0.000 2.448 45 S HA 0.636 5.107 4.470 0.002 0.000 0.320 45 S C -0.694 173.901 174.600 -0.008 0.000 1.071 45 S CA -0.376 57.831 58.200 0.012 0.000 1.113 45 S CB 0.051 63.261 63.200 0.016 0.000 0.972 45 S HN 0.978 nan 8.310 nan 0.000 0.465 46 N N 2.725 121.412 118.700 -0.023 0.000 2.647 46 N HA 0.350 5.091 4.740 0.002 0.000 0.259 46 N C 0.223 175.707 175.510 -0.045 0.000 1.098 46 N CA 0.158 53.187 53.050 -0.036 0.000 0.984 46 N CB 1.155 39.618 38.487 -0.040 0.000 1.683 46 N HN 0.947 nan 8.380 nan 0.000 0.501 47 G N 1.499 110.270 108.800 -0.048 0.000 2.155 47 G HA2 -0.178 3.783 3.960 0.002 0.000 0.257 47 G HA3 -0.178 3.783 3.960 0.002 0.000 0.257 47 G C 0.840 175.710 174.900 -0.050 0.000 0.983 47 G CA 0.823 45.894 45.100 -0.048 0.000 0.676 47 G HN 1.664 nan 8.290 nan 0.000 0.528 48 G N -2.316 106.451 108.800 -0.055 0.000 2.179 48 G HA2 0.097 4.059 3.960 0.002 0.000 0.220 48 G HA3 0.097 4.059 3.960 0.002 0.000 0.220 48 G C 0.018 174.871 174.900 -0.078 0.000 0.990 48 G CA 0.416 45.478 45.100 -0.063 0.000 0.646 48 G HN 1.700 nan 8.290 nan 0.000 0.517 49 L N 0.993 122.171 121.223 -0.075 0.000 2.436 49 L HA 0.652 4.993 4.340 0.002 0.000 0.268 49 L C -0.551 176.280 176.870 -0.064 0.000 0.974 49 L CA -1.065 53.720 54.840 -0.092 0.000 0.826 49 L CB 1.806 43.802 42.059 -0.105 0.000 1.291 49 L HN 0.148 nan 8.230 nan 0.000 0.406 50 N N 5.434 124.091 118.700 -0.072 0.000 2.419 50 N HA 0.380 5.122 4.740 0.002 0.000 0.264 50 N C -1.220 174.254 175.510 -0.061 0.000 1.031 50 N CA -0.187 52.840 53.050 -0.037 0.000 0.951 50 N CB 0.834 39.311 38.487 -0.018 0.000 1.101 50 N HN 0.583 nan 8.380 nan 0.000 0.488 51 I N 1.757 122.341 120.570 0.024 0.000 2.362 51 I HA 0.132 4.304 4.170 0.002 0.000 0.289 51 I C 0.202 176.388 176.117 0.115 0.000 0.994 51 I CA -0.556 60.778 61.300 0.056 0.000 1.158 51 I CB 1.685 39.778 38.000 0.156 0.000 1.315 51 I HN 0.325 nan 8.210 nan 0.000 0.451 52 S N 5.847 121.577 115.700 0.050 0.000 2.473 52 S HA 0.696 5.167 4.470 0.002 0.000 0.307 52 S C -0.822 173.735 174.600 -0.072 0.000 1.094 52 S CA -0.489 57.746 58.200 0.059 0.000 1.070 52 S CB 1.336 64.671 63.200 0.225 0.000 1.019 52 S HN 0.316 nan 8.310 nan 0.000 0.480 53 V N 4.905 124.669 119.914 -0.250 0.000 2.407 53 V HA 0.496 4.617 4.120 0.002 0.000 0.291 53 V C -1.047 175.029 176.094 -0.030 0.000 1.018 53 V CA -0.840 61.315 62.300 -0.243 0.000 0.842 53 V CB 1.751 33.219 31.823 -0.593 0.000 0.996 53 V HN 0.815 nan 8.190 nan 0.000 0.426 54 D N 4.333 124.743 120.400 0.018 0.000 2.278 54 D HA 0.567 5.208 4.640 0.002 0.000 0.245 54 D C -0.465 175.820 176.300 -0.024 0.000 1.052 54 D CA -0.218 53.811 54.000 0.048 0.000 0.834 54 D CB 2.451 43.288 40.800 0.061 0.000 1.194 54 D HN 0.343 nan 8.370 nan 0.000 0.481 55 L N 2.526 123.710 121.223 -0.064 0.000 2.262 55 L HA 0.386 4.727 4.340 0.002 0.000 0.288 55 L C -0.314 176.414 176.870 -0.236 0.000 1.035 55 L CA -0.575 54.154 54.840 -0.185 0.000 0.820 55 L CB 0.537 42.414 42.059 -0.304 0.000 1.204 55 L HN 0.145 nan 8.230 nan 0.000 0.424 56 L N 4.741 125.821 121.223 -0.240 0.000 2.272 56 L HA 0.383 4.724 4.340 0.002 0.000 0.289 56 L C 0.256 176.893 176.870 -0.389 0.000 1.032 56 L CA -0.672 54.015 54.840 -0.256 0.000 0.810 56 L CB 0.860 42.822 42.059 -0.160 0.000 1.205 56 L HN 0.666 nan 8.230 nan 0.000 0.422 57 N N 1.714 120.075 118.700 -0.566 0.000 2.727 57 N HA -0.192 4.549 4.740 0.002 0.000 0.249 57 N C 0.440 175.263 175.510 -1.144 0.000 1.048 57 N CA 0.876 53.400 53.050 -0.878 0.000 0.714 57 N CB -1.256 36.994 38.487 -0.396 0.000 0.959 57 N HN 0.752 nan 8.380 nan 0.000 0.544 58 c N -1.709 116.165 118.600 -1.210 0.000 2.964 58 c HA 0.205 4.777 4.570 0.002 0.000 0.358 58 c C 0.876 174.505 174.090 -0.768 0.000 1.289 58 c CA -0.137 55.697 56.329 -0.826 0.000 1.856 58 c CB -0.641 41.555 42.510 -0.523 0.000 2.488 58 c HN 0.556 nan 8.230 nan 0.000 0.604 59 F N 0.177 119.743 119.950 -0.640 0.000 3.074 59 F HA -0.158 4.369 4.527 -0.000 0.000 0.287 59 F C -0.132 175.480 175.800 -0.314 0.000 0.932 59 F CA 0.406 58.047 58.000 -0.598 0.000 0.995 59 F CB -2.259 36.547 39.000 -0.323 0.000 0.966 59 F HN 0.214 nan 8.300 nan 0.000 0.721 60 L N 0.118 121.194 121.223 -0.244 0.000 2.409 60 L HA 0.554 4.895 4.340 0.002 0.000 0.262 60 L C -0.048 176.739 176.870 -0.139 0.000 0.992 60 L CA -0.731 54.002 54.840 -0.178 0.000 0.817 60 L CB 2.328 44.197 42.059 -0.316 0.000 1.350 60 L HN 0.040 nan 8.230 nan 0.000 0.411 61 N N 0.928 119.502 118.700 -0.209 0.000 2.272 61 N HA 0.512 5.253 4.740 0.002 0.000 0.305 61 N C -1.200 174.030 175.510 -0.466 0.000 1.103 61 N CA -0.494 52.397 53.050 -0.265 0.000 0.791 61 N CB 2.298 40.727 38.487 -0.098 0.000 1.356 61 N HN 0.179 nan 8.380 nan 0.000 0.486 62 F N 0.575 120.413 119.950 -0.187 0.000 2.382 62 F HA 0.234 4.763 4.527 0.003 0.000 0.331 62 F C 1.719 177.424 175.800 -0.158 0.000 1.121 62 F CA 0.032 57.924 58.000 -0.178 0.000 1.183 62 F CB 0.701 39.694 39.000 -0.012 0.000 1.207 62 F HN 0.596 nan 8.300 nan 0.000 0.555 63 H N -1.654 117.562 119.070 0.243 0.000 3.017 63 H HA 0.187 4.744 4.556 0.003 0.000 0.255 63 H C 0.151 175.542 175.328 0.104 0.000 0.990 63 H CA 0.224 56.349 56.048 0.129 0.000 1.205 63 H CB 1.226 31.037 29.762 0.081 0.000 1.460 63 H HN 0.527 nan 8.280 nan 0.000 0.478 64 T N 0.778 115.461 114.554 0.215 0.000 2.916 64 T HA 0.489 4.840 4.350 0.002 0.000 0.305 64 T C -1.686 173.020 174.700 0.010 0.000 1.119 64 T CA -0.652 61.511 62.100 0.104 0.000 1.008 64 T CB 1.562 70.483 68.868 0.089 0.000 1.129 64 T HN -0.095 nan 8.240 nan 0.000 0.480 65 V N 3.091 122.973 119.914 -0.053 0.000 2.483 65 V HA 0.809 4.930 4.120 0.002 0.000 0.297 65 V C 0.686 176.701 176.094 -0.130 0.000 1.027 65 V CA -0.606 61.565 62.300 -0.215 0.000 0.855 65 V CB 1.575 33.252 31.823 -0.243 0.000 0.995 65 V HN 1.061 nan 8.190 nan 0.000 0.424 66 G N 2.664 111.391 108.800 -0.122 0.000 2.454 66 G HA2 0.805 4.767 3.960 0.002 0.000 0.329 66 G HA3 0.805 4.767 3.960 0.002 0.000 0.329 66 G C -0.795 174.220 174.900 0.191 0.000 1.177 66 G CA -0.564 44.581 45.100 0.075 0.000 0.951 66 G HN 1.073 nan 8.290 nan 0.000 0.485 67 V N -1.412 118.625 119.914 0.205 0.000 3.040 67 V HA 0.876 4.998 4.120 0.002 0.000 0.312 67 V C -1.477 174.545 176.094 -0.119 0.000 1.115 67 V CA -1.344 61.005 62.300 0.080 0.000 0.998 67 V CB 1.706 33.512 31.823 -0.029 0.000 1.042 67 V HN 0.785 nan 8.190 nan 0.000 0.433 68 Y N 0.591 120.645 120.300 -0.411 0.000 2.534 68 Y HA 0.768 5.319 4.550 0.002 0.000 0.345 68 Y C -0.227 175.623 175.900 -0.083 0.000 1.031 68 Y CA 0.121 57.956 58.100 -0.442 0.000 1.022 68 Y CB 2.601 40.464 38.460 -0.995 0.000 1.292 68 Y HN 1.093 nan 8.280 nan 0.000 0.459 69 T N 1.451 115.817 114.554 -0.313 0.000 2.921 69 T HA 0.551 4.903 4.350 0.002 0.000 0.297 69 T C -1.473 173.235 174.700 0.013 0.000 1.013 69 T CA -0.849 61.234 62.100 -0.029 0.000 0.990 69 T CB 1.546 70.354 68.868 -0.099 0.000 1.023 69 T HN 0.575 nan 8.240 nan 0.000 0.447 70 N N 1.447 120.285 118.700 0.231 0.000 2.425 70 N HA 0.460 5.201 4.740 0.002 0.000 0.289 70 N C 0.525 176.143 175.510 0.181 0.000 1.074 70 N CA -0.559 52.625 53.050 0.222 0.000 0.905 70 N CB 1.200 39.898 38.487 0.350 0.000 1.586 70 N HN 0.737 nan 8.380 nan 0.000 0.490 71 R N 1.310 121.877 120.500 0.111 0.000 3.835 71 R HA -0.235 4.107 4.340 0.002 0.000 0.258 71 R C -0.356 175.984 176.300 0.067 0.000 0.513 71 R CA 2.397 58.545 56.100 0.080 0.000 1.067 71 R CB -1.563 28.788 30.300 0.085 0.000 0.903 71 R HN 0.849 nan 8.270 nan 0.000 0.594 72 D N 0.259 120.695 120.400 0.059 0.000 2.513 72 D HA 0.199 4.840 4.640 0.002 0.000 0.222 72 D C -0.456 175.846 176.300 0.002 0.000 1.210 72 D CA 0.012 54.031 54.000 0.032 0.000 0.825 72 D CB 0.592 41.403 40.800 0.018 0.000 1.037 72 D HN 0.222 nan 8.370 nan 0.000 0.506 73 T N 0.771 115.336 114.554 0.018 0.000 2.812 73 T HA 0.527 4.878 4.350 0.002 0.000 0.282 73 T C -0.044 174.581 174.700 -0.126 0.000 0.990 73 T CA -0.784 61.256 62.100 -0.099 0.000 0.960 73 T CB 2.234 71.026 68.868 -0.127 0.000 0.948 73 T HN 0.126 nan 8.240 nan 0.000 0.438 74 V N 1.719 121.490 119.914 -0.238 0.000 2.532 74 V HA 0.764 4.886 4.120 0.002 0.000 0.295 74 V C -1.447 174.440 176.094 -0.345 0.000 1.041 74 V CA -0.871 61.336 62.300 -0.156 0.000 0.926 74 V CB 0.528 32.289 31.823 -0.103 0.000 0.992 74 V HN 0.830 nan 8.190 nan 0.000 0.457 75 Y N 2.448 122.706 120.300 -0.070 0.000 2.462 75 Y HA 0.872 5.423 4.550 0.002 0.000 0.346 75 Y C 0.304 176.189 175.900 -0.025 0.000 0.976 75 Y CA -0.482 57.569 58.100 -0.083 0.000 1.044 75 Y CB 2.457 40.840 38.460 -0.128 0.000 1.230 75 Y HN 1.071 nan 8.280 nan 0.000 0.455 76 A N 2.963 125.870 122.820 0.145 0.000 2.449 76 A HA 0.744 5.066 4.320 0.002 0.000 0.302 76 A C -1.522 176.050 177.584 -0.019 0.000 1.048 76 A CA -0.954 51.091 52.037 0.013 0.000 0.708 76 A CB 1.952 20.799 19.000 -0.255 0.000 1.274 76 A HN 0.630 nan 8.150 nan 0.000 0.410 77 K N 2.566 122.835 120.400 -0.218 0.000 2.579 77 K HA 0.537 4.859 4.320 0.002 0.000 0.250 77 K C -1.940 174.399 176.600 -0.434 0.000 0.952 77 K CA -0.278 55.858 56.287 -0.252 0.000 0.857 77 K CB 0.697 32.888 32.500 -0.515 0.000 1.123 77 K HN 0.561 nan 8.250 nan 0.000 0.433 78 F N 2.535 122.335 119.950 -0.250 0.000 2.410 78 F HA 0.593 5.122 4.527 0.003 0.000 0.349 78 F C 0.517 176.162 175.800 -0.259 0.000 1.117 78 F CA -0.509 57.168 58.000 -0.539 0.000 1.104 78 F CB 1.834 40.020 39.000 -1.356 0.000 1.122 78 F HN 0.510 nan 8.300 nan 0.000 0.483 79 A N 1.489 124.369 122.820 0.100 0.000 2.594 79 A HA 0.770 5.091 4.320 0.002 0.000 0.291 79 A C -0.713 177.027 177.584 0.260 0.000 1.105 79 A CA -0.781 51.399 52.037 0.239 0.000 0.694 79 A CB 1.242 20.319 19.000 0.128 0.000 1.291 79 A HN 0.698 nan 8.150 nan 0.000 0.410 80 S N 0.016 115.823 115.700 0.178 0.000 2.646 80 S HA 0.819 5.290 4.470 0.002 0.000 0.276 80 S C -0.107 174.642 174.600 0.249 0.000 1.222 80 S CA -0.507 57.755 58.200 0.104 0.000 1.014 80 S CB 0.656 63.803 63.200 -0.088 0.000 0.991 80 S HN 0.652 nan 8.310 nan 0.000 0.533 81 L N 0.186 121.665 121.223 0.426 0.000 2.391 81 L HA 0.500 4.841 4.340 0.002 0.000 0.266 81 L C -0.026 176.882 176.870 0.065 0.000 1.035 81 L CA -1.226 53.720 54.840 0.177 0.000 0.877 81 L CB 0.461 42.578 42.059 0.096 0.000 1.504 81 L HN 0.704 nan 8.230 nan 0.000 0.503 82 D N 1.550 121.941 120.400 -0.014 0.000 2.662 82 D HA -0.070 4.571 4.640 0.002 0.000 0.237 82 D C -1.646 174.529 176.300 -0.207 0.000 1.154 82 D CA -0.477 53.466 54.000 -0.096 0.000 0.861 82 D CB 0.752 41.548 40.800 -0.007 0.000 1.146 82 D HN 0.147 nan 8.370 nan 0.000 0.518 83 P HA -0.025 nan 4.420 nan 0.000 0.236 83 P C 0.569 177.599 177.300 -0.450 0.000 1.177 83 P CA 0.625 63.418 63.100 -0.512 0.000 0.773 83 P CB 0.200 31.413 31.700 -0.811 0.000 0.878 84 W N 0.629 121.946 121.300 0.028 0.000 3.114 84 W HA 0.180 4.841 4.660 0.002 0.000 0.279 84 W C 1.076 177.596 176.519 0.001 0.000 1.277 84 W CA 0.892 58.236 57.345 -0.002 0.000 1.630 84 W CB -0.938 28.488 29.460 -0.056 0.000 1.087 84 W HN 0.119 nan 8.180 nan 0.000 0.637 85 T N -3.634 110.992 114.554 0.120 0.000 3.043 85 T HA 0.183 4.534 4.350 0.002 0.000 0.272 85 T C 0.420 175.107 174.700 -0.021 0.000 0.990 85 T CA 0.160 62.298 62.100 0.064 0.000 0.897 85 T CB 0.271 69.181 68.868 0.070 0.000 1.111 85 T HN -0.318 nan 8.240 nan 0.000 0.529 86 T N 2.746 117.241 114.554 -0.097 0.000 2.823 86 T HA 0.529 4.881 4.350 0.002 0.000 0.279 86 T C -0.807 173.769 174.700 -0.207 0.000 0.998 86 T CA -0.679 61.275 62.100 -0.243 0.000 0.994 86 T CB 1.987 70.527 68.868 -0.547 0.000 0.960 86 T HN 0.110 nan 8.240 nan 0.000 0.448 87 E N 3.461 123.569 120.200 -0.152 0.000 2.191 87 E HA 0.401 4.752 4.350 0.002 0.000 0.274 87 E C -2.197 174.405 176.600 0.004 0.000 0.948 87 E CA -2.032 54.344 56.400 -0.039 0.000 0.802 87 E CB 1.602 31.301 29.700 -0.002 0.000 1.137 87 E HN 0.411 nan 8.360 nan 0.000 0.397 88 P HA 0.323 nan 4.420 nan 0.000 0.278 88 P C -0.037 177.376 177.300 0.189 0.000 1.238 88 P CA -0.397 62.774 63.100 0.119 0.000 0.794 88 P CB 0.859 32.617 31.700 0.097 0.000 0.955 89 I N 2.469 123.118 120.570 0.131 0.000 2.618 89 I HA -0.005 4.167 4.170 0.002 0.000 0.284 89 I C 0.997 177.191 176.117 0.129 0.000 1.146 89 I CA 0.116 61.506 61.300 0.150 0.000 1.425 89 I CB -0.232 37.869 38.000 0.168 0.000 1.383 89 I HN 0.171 nan 8.210 nan 0.000 0.562 90 N N 5.630 124.405 118.700 0.125 0.000 3.124 90 N HA 0.094 4.835 4.740 0.002 0.000 0.284 90 N C -0.554 174.930 175.510 -0.043 0.000 1.209 90 N CA -0.105 52.961 53.050 0.027 0.000 1.149 90 N CB 0.314 38.780 38.487 -0.034 0.000 1.434 90 N HN 0.648 nan 8.380 nan 0.000 0.529 91 S N 0.250 115.866 115.700 -0.140 0.000 2.648 91 S HA 0.884 5.355 4.470 0.002 0.000 0.305 91 S C -0.068 174.384 174.600 -0.247 0.000 1.094 91 S CA -0.869 57.071 58.200 -0.433 0.000 0.983 91 S CB 2.275 65.081 63.200 -0.657 0.000 1.101 91 S HN 0.361 nan 8.310 nan 0.000 0.514 92 M N -0.403 119.034 119.600 -0.272 0.000 2.643 92 M HA 0.489 4.970 4.480 0.002 0.000 0.276 92 M C -0.595 175.611 176.300 -0.156 0.000 1.200 92 M CA -0.850 54.344 55.300 -0.178 0.000 0.863 92 M CB 1.347 33.870 32.600 -0.128 0.000 1.711 92 M HN 0.744 nan 8.290 nan 0.000 0.492 93 T N -2.288 112.178 114.554 -0.147 0.000 2.766 93 T HA 0.176 4.527 4.350 0.002 0.000 0.295 93 T C 0.684 175.361 174.700 -0.040 0.000 1.024 93 T CA 0.646 62.697 62.100 -0.082 0.000 1.018 93 T CB 0.612 69.422 68.868 -0.096 0.000 1.002 93 T HN 0.922 nan 8.240 nan 0.000 0.532 94 H N 0.134 119.168 119.070 -0.060 0.000 2.389 94 H HA -0.018 4.539 4.556 0.001 0.000 0.299 94 H C 1.524 176.823 175.328 -0.047 0.000 1.081 94 H CA 2.058 58.085 56.048 -0.034 0.000 1.345 94 H CB -0.324 29.431 29.762 -0.011 0.000 1.393 94 H HN 0.686 nan 8.280 nan 0.000 0.520 95 D N 0.051 120.389 120.400 -0.102 0.000 2.178 95 D HA -0.119 4.523 4.640 0.002 0.000 0.201 95 D C 1.469 177.652 176.300 -0.195 0.000 0.980 95 D CA 1.243 55.154 54.000 -0.149 0.000 0.842 95 D CB -0.249 40.499 40.800 -0.088 0.000 0.948 95 D HN 0.497 nan 8.370 nan 0.000 0.472 96 D N -0.178 120.074 120.400 -0.247 0.000 2.183 96 D HA -0.073 4.568 4.640 0.002 0.000 0.203 96 D C 1.999 178.230 176.300 -0.114 0.000 0.969 96 D CA 0.146 53.933 54.000 -0.355 0.000 0.842 96 D CB -0.166 40.234 40.800 -0.666 0.000 0.957 96 D HN 0.115 nan 8.370 nan 0.000 0.484 97 L N 0.185 121.323 121.223 -0.143 0.000 2.093 97 L HA -0.096 4.245 4.340 0.002 0.000 0.208 97 L C 1.939 178.730 176.870 -0.132 0.000 1.085 97 L CA 1.172 55.950 54.840 -0.103 0.000 0.755 97 L CB -0.222 41.769 42.059 -0.114 0.000 0.904 97 L HN -0.114 nan 8.230 nan 0.000 0.435 98 V N 0.050 119.823 119.914 -0.235 0.000 2.295 98 V HA -0.316 3.806 4.120 0.002 0.000 0.246 98 V C 2.652 178.707 176.094 -0.066 0.000 1.049 98 V CA 2.190 64.385 62.300 -0.176 0.000 1.024 98 V CB -0.718 30.982 31.823 -0.205 0.000 0.648 98 V HN 0.544 nan 8.190 nan 0.000 0.447 99 K N -0.080 120.309 120.400 -0.018 0.000 2.057 99 K HA -0.195 4.126 4.320 0.002 0.000 0.207 99 K C 2.233 178.870 176.600 0.061 0.000 1.049 99 K CA 1.658 57.982 56.287 0.062 0.000 0.931 99 K CB -0.244 32.356 32.500 0.167 0.000 0.714 99 K HN 0.436 nan 8.250 nan 0.000 0.440 100 L N 0.887 122.168 121.223 0.097 0.000 1.990 100 L HA -0.234 4.108 4.340 0.002 0.000 0.213 100 L C 2.065 178.903 176.870 -0.052 0.000 1.072 100 L CA 2.095 56.922 54.840 -0.021 0.000 0.755 100 L CB -0.660 41.400 42.059 0.002 0.000 0.889 100 L HN 0.261 nan 8.230 nan 0.000 0.432 101 T N -0.425 114.108 114.554 -0.035 0.000 2.699 101 T HA -0.243 4.108 4.350 0.002 0.000 0.268 101 T C 1.635 176.316 174.700 -0.031 0.000 1.036 101 T CA 2.026 64.107 62.100 -0.032 0.000 1.147 101 T CB -0.197 68.654 68.868 -0.028 0.000 0.862 101 T HN 0.505 nan 8.240 nan 0.000 0.446 102 E N -0.124 120.057 120.200 -0.031 0.000 2.276 102 E HA 0.039 4.391 4.350 0.002 0.000 0.193 102 E C 1.732 178.311 176.600 -0.036 0.000 0.983 102 E CA 0.584 56.968 56.400 -0.027 0.000 0.861 102 E CB 0.269 29.956 29.700 -0.021 0.000 0.817 102 E HN 0.526 nan 8.360 nan 0.000 0.485 103 E N -0.446 119.722 120.200 -0.053 0.000 2.639 103 E HA 0.073 4.425 4.350 0.002 0.000 0.225 103 E C -0.087 176.439 176.600 -0.123 0.000 0.921 103 E CA -0.228 56.128 56.400 -0.073 0.000 1.184 103 E CB 0.917 30.582 29.700 -0.059 0.000 1.160 103 E HN 0.027 nan 8.360 nan 0.000 0.547 104 c N 2.629 121.140 118.600 -0.148 0.000 2.634 104 c HA 0.179 4.751 4.570 0.002 0.000 0.418 104 c C 0.069 174.068 174.090 -0.153 0.000 1.373 104 c CA -0.133 56.072 56.329 -0.206 0.000 1.756 104 c CB -0.868 41.513 42.510 -0.215 0.000 2.589 104 c HN 0.187 nan 8.230 nan 0.000 0.602 105 I N 6.804 127.274 120.570 -0.167 0.000 2.545 105 I HA 0.337 4.509 4.170 0.002 0.000 0.292 105 I C -0.224 175.817 176.117 -0.126 0.000 1.040 105 I CA -0.490 60.736 61.300 -0.124 0.000 1.068 105 I CB 1.800 39.735 38.000 -0.108 0.000 1.251 105 I HN 0.384 nan 8.210 nan 0.000 0.424 106 V N 4.834 124.692 119.914 -0.094 0.000 2.294 106 V HA 0.226 4.347 4.120 0.002 0.000 0.272 106 V C -0.322 175.733 176.094 -0.065 0.000 1.027 106 V CA -0.479 61.778 62.300 -0.071 0.000 0.823 106 V CB 1.307 33.106 31.823 -0.039 0.000 1.030 106 V HN 0.593 nan 8.190 nan 0.000 0.457 107 D N 5.309 125.673 120.400 -0.060 0.000 2.412 107 D HA 0.449 5.091 4.640 0.002 0.000 0.224 107 D C -0.404 175.880 176.300 -0.027 0.000 1.093 107 D CA -0.094 53.875 54.000 -0.051 0.000 0.850 107 D CB 0.810 41.580 40.800 -0.050 0.000 1.046 107 D HN 0.414 nan 8.370 nan 0.000 0.507 108 I N 3.773 124.328 120.570 -0.025 0.000 2.377 108 I HA 0.297 4.468 4.170 0.002 0.000 0.293 108 I C -0.946 175.215 176.117 0.074 0.000 0.987 108 I CA -1.187 60.110 61.300 -0.006 0.000 1.185 108 I CB 1.453 39.433 38.000 -0.032 0.000 1.341 108 I HN 0.304 nan 8.210 nan 0.000 0.455 109 Y N 7.134 127.402 120.300 -0.053 0.000 2.373 109 Y HA 0.625 5.176 4.550 0.002 0.000 0.336 109 Y C -1.741 174.148 175.900 -0.019 0.000 0.979 109 Y CA -0.901 57.179 58.100 -0.034 0.000 1.080 109 Y CB 1.243 39.687 38.460 -0.027 0.000 1.190 109 Y HN 0.350 nan 8.280 nan 0.000 0.446 110 L N 6.208 127.085 121.223 -0.577 0.000 2.317 110 L HA 0.592 4.933 4.340 0.002 0.000 0.281 110 L C -0.840 175.589 176.870 -0.735 0.000 1.024 110 L CA -1.063 53.471 54.840 -0.510 0.000 0.810 110 L CB 1.720 43.628 42.059 -0.253 0.000 1.240 110 L HN 0.502 nan 8.230 nan 0.000 0.427 111 K N 2.182 122.266 120.400 -0.527 0.000 2.507 111 K HA 0.401 4.722 4.320 0.002 0.000 0.252 111 K C -1.237 175.238 176.600 -0.208 0.000 0.943 111 K CA -0.271 55.803 56.287 -0.355 0.000 0.808 111 K CB 1.335 33.680 32.500 -0.258 0.000 1.142 111 K HN 0.578 nan 8.250 nan 0.000 0.426 112 c N 4.089 122.566 118.600 -0.205 0.000 2.632 112 c HA 0.277 4.849 4.570 0.002 0.000 0.415 112 c C 0.378 174.415 174.090 -0.088 0.000 1.332 112 c CA -0.207 55.992 56.329 -0.217 0.000 1.874 112 c CB -0.754 41.467 42.510 -0.481 0.000 2.596 112 c HN 0.903 nan 8.230 nan 0.000 0.590 113 E N 1.262 121.418 120.200 -0.073 0.000 3.843 113 E HA 0.243 4.594 4.350 0.002 0.000 0.189 113 E C -0.926 175.653 176.600 -0.034 0.000 1.013 113 E CA -0.339 56.043 56.400 -0.030 0.000 1.395 113 E CB -0.060 29.625 29.700 -0.025 0.000 1.136 113 E HN 0.375 nan 8.360 nan 0.000 0.444 114 V N 1.713 121.606 119.914 -0.035 0.000 2.540 114 V HA 0.042 4.163 4.120 0.002 0.000 0.297 114 V C 0.056 176.130 176.094 -0.032 0.000 1.024 114 V CA 0.421 62.699 62.300 -0.037 0.000 1.105 114 V CB 0.740 32.548 31.823 -0.025 0.000 0.938 114 V HN 0.418 nan 8.190 nan 0.000 0.482 115 D N 4.545 124.909 120.400 -0.060 0.000 2.440 115 D HA 0.267 4.909 4.640 0.002 0.000 0.239 115 D C 0.725 176.968 176.300 -0.096 0.000 1.084 115 D CA -0.597 53.367 54.000 -0.061 0.000 0.843 115 D CB 1.349 42.115 40.800 -0.057 0.000 1.097 115 D HN 0.344 nan 8.370 nan 0.000 0.531 116 K N 1.477 121.830 120.400 -0.079 0.000 2.486 116 K HA -0.016 4.305 4.320 0.002 0.000 0.194 116 K C 1.387 177.927 176.600 -0.101 0.000 1.033 116 K CA 0.558 56.782 56.287 -0.104 0.000 1.004 116 K CB 0.028 32.493 32.500 -0.058 0.000 0.798 116 K HN 0.528 nan 8.250 nan 0.000 0.495 117 T N -1.816 112.691 114.554 -0.079 0.000 3.148 117 T HA 0.096 4.448 4.350 0.002 0.000 0.253 117 T C 0.463 175.113 174.700 -0.082 0.000 1.134 117 T CA 0.079 62.139 62.100 -0.067 0.000 1.051 117 T CB 0.055 68.896 68.868 -0.044 0.000 0.959 117 T HN -0.149 nan 8.240 nan 0.000 0.525 118 K N 1.742 122.071 120.400 -0.119 0.000 2.221 118 K HA 0.493 4.815 4.320 0.002 0.000 0.258 118 K C -0.571 175.902 176.600 -0.212 0.000 0.944 118 K CA -0.726 55.482 56.287 -0.132 0.000 0.823 118 K CB 1.447 33.877 32.500 -0.117 0.000 1.113 118 K HN 0.007 nan 8.250 nan 0.000 0.431 119 D N 1.060 121.363 120.400 -0.163 0.000 2.371 119 D HA 0.118 4.760 4.640 0.002 0.000 0.242 119 D C -0.375 175.797 176.300 -0.213 0.000 1.218 119 D CA -0.259 53.631 54.000 -0.184 0.000 0.945 119 D CB 0.490 41.266 40.800 -0.041 0.000 1.137 119 D HN 0.176 nan 8.370 nan 0.000 0.464 120 F N 0.842 120.786 119.950 -0.010 0.000 2.518 120 F HA 0.092 4.620 4.527 0.002 0.000 0.359 120 F C 1.390 177.181 175.800 -0.015 0.000 1.118 120 F CA -0.144 57.849 58.000 -0.012 0.000 1.287 120 F CB 0.138 39.133 39.000 -0.008 0.000 1.132 120 F HN 0.084 nan 8.300 nan 0.000 0.587 121 M N 3.181 122.877 119.600 0.160 0.000 2.261 121 M HA -0.040 4.442 4.480 0.002 0.000 0.350 121 M C 0.356 176.704 176.300 0.080 0.000 1.343 121 M CA 0.620 55.967 55.300 0.078 0.000 1.003 121 M CB 0.233 32.861 32.600 0.048 0.000 1.848 121 M HN 0.513 nan 8.290 nan 0.000 0.456 122 K N 1.991 122.419 120.400 0.046 0.000 2.382 122 K HA 0.115 4.436 4.320 0.002 0.000 0.275 122 K C -0.114 176.501 176.600 0.024 0.000 1.009 122 K CA 0.285 56.593 56.287 0.034 0.000 0.970 122 K CB 0.438 32.950 32.500 0.020 0.000 0.934 122 K HN 0.653 nan 8.250 nan 0.000 0.479 123 T N 0.304 114.870 114.554 0.020 0.000 2.985 123 T HA 0.278 4.629 4.350 0.002 0.000 0.315 123 T C -0.121 174.586 174.700 0.012 0.000 1.001 123 T CA -1.038 61.072 62.100 0.016 0.000 1.016 123 T CB 0.815 69.693 68.868 0.016 0.000 0.993 123 T HN 0.369 nan 8.240 nan 0.000 0.454 124 N N 2.756 121.464 118.700 0.012 0.000 2.171 124 N HA 0.396 5.137 4.740 0.002 0.000 0.209 124 N C 1.067 176.584 175.510 0.013 0.000 1.036 124 N CA 0.560 53.616 53.050 0.011 0.000 1.042 124 N CB -0.563 37.930 38.487 0.010 0.000 1.280 124 N HN 0.866 nan 8.380 nan 0.000 0.548 125 G N -0.221 108.588 108.800 0.016 0.000 2.412 125 G HA2 0.221 4.183 3.960 0.002 0.000 0.318 125 G HA3 0.221 4.183 3.960 0.002 0.000 0.318 125 G C -0.370 174.548 174.900 0.030 0.000 1.146 125 G CA -0.409 44.703 45.100 0.020 0.000 0.882 125 G HN 0.278 nan 8.290 nan 0.000 0.501 126 N N 0.039 118.761 118.700 0.036 0.000 2.359 126 N HA -0.066 4.676 4.740 0.002 0.000 0.261 126 N C 1.817 177.364 175.510 0.062 0.000 1.267 126 N CA -0.135 52.948 53.050 0.055 0.000 0.864 126 N CB 0.688 39.211 38.487 0.060 0.000 1.063 126 N HN 0.658 nan 8.380 nan 0.000 0.474 127 R N 2.953 123.501 120.500 0.080 0.000 2.240 127 R HA 0.152 4.493 4.340 0.002 0.000 0.203 127 R C 0.287 176.641 176.300 0.089 0.000 1.011 127 R CA 0.424 56.578 56.100 0.090 0.000 1.007 127 R CB 0.094 30.462 30.300 0.112 0.000 0.911 127 R HN 0.346 nan 8.270 nan 0.000 0.468 128 L N 1.982 123.266 121.223 0.100 0.000 2.334 128 L HA 0.474 4.816 4.340 0.002 0.000 0.270 128 L C -0.383 176.551 176.870 0.108 0.000 1.018 128 L CA -1.138 53.745 54.840 0.072 0.000 0.811 128 L CB 1.787 43.920 42.059 0.123 0.000 1.271 128 L HN 0.162 nan 8.230 nan 0.000 0.443 129 K N 0.355 120.827 120.400 0.120 0.000 2.512 129 K HA 0.504 4.825 4.320 0.002 0.000 0.263 129 K C -2.695 174.023 176.600 0.196 0.000 0.966 129 K CA -1.701 54.658 56.287 0.121 0.000 0.851 129 K CB 1.771 34.307 32.500 0.060 0.000 1.395 129 K HN 0.008 nan 8.250 nan 0.000 0.440 130 P HA -0.125 nan 4.420 nan 0.000 0.216 130 P C 0.463 177.878 177.300 0.191 0.000 1.150 130 P CA 1.223 64.406 63.100 0.137 0.000 0.843 130 P CB 0.122 31.846 31.700 0.040 0.000 0.787 131 R N -0.601 119.965 120.500 0.109 0.000 2.328 131 R HA -0.006 4.335 4.340 0.002 0.000 0.206 131 R C 0.684 177.008 176.300 0.040 0.000 0.990 131 R CA 0.388 56.529 56.100 0.068 0.000 1.085 131 R CB -0.394 29.922 30.300 0.028 0.000 0.998 131 R HN 0.240 nan 8.270 nan 0.000 0.484 132 D N -0.340 120.094 120.400 0.057 0.000 2.333 132 D HA 0.001 4.643 4.640 0.002 0.000 0.208 132 D C -0.115 176.032 176.300 -0.256 0.000 0.984 132 D CA 0.687 54.604 54.000 -0.138 0.000 0.873 132 D CB 0.269 40.897 40.800 -0.288 0.000 0.935 132 D HN 0.053 nan 8.370 nan 0.000 0.521 133 F N 1.377 121.295 119.950 -0.053 0.000 2.421 133 F HA 0.299 4.827 4.527 0.002 0.000 0.337 133 F C 0.867 176.629 175.800 -0.063 0.000 1.105 133 F CA -1.035 56.936 58.000 -0.048 0.000 1.049 133 F CB 1.372 40.366 39.000 -0.009 0.000 1.139 133 F HN -0.366 nan 8.300 nan 0.000 0.479 134 K N 0.543 120.974 120.400 0.051 0.000 2.318 134 K HA 0.603 4.925 4.320 0.002 0.000 0.249 134 K C -0.969 175.594 176.600 -0.061 0.000 0.942 134 K CA -0.857 55.417 56.287 -0.022 0.000 0.808 134 K CB 1.645 34.104 32.500 -0.069 0.000 1.189 134 K HN 0.474 nan 8.250 nan 0.000 0.428 135 T N 1.545 116.054 114.554 -0.075 0.000 2.918 135 T HA 0.246 4.598 4.350 0.002 0.000 0.302 135 T C 0.215 174.809 174.700 -0.177 0.000 1.045 135 T CA -0.593 61.432 62.100 -0.124 0.000 1.114 135 T CB 0.712 69.519 68.868 -0.101 0.000 0.965 135 T HN 0.513 nan 8.240 nan 0.000 0.540 136 V N 0.602 120.354 119.914 -0.270 0.000 2.960 136 V HA 0.743 4.864 4.120 0.002 0.000 0.315 136 V C -2.782 173.187 176.094 -0.208 0.000 1.087 136 V CA -2.989 59.124 62.300 -0.312 0.000 0.982 136 V CB 1.125 32.502 31.823 -0.743 0.000 1.039 136 V HN 0.562 nan 8.190 nan 0.000 0.437 137 P HA 0.360 nan 4.420 nan 0.000 0.272 137 P C -2.666 174.643 177.300 0.014 0.000 1.240 137 P CA -1.143 61.949 63.100 -0.014 0.000 0.791 137 P CB -0.323 31.407 31.700 0.050 0.000 0.978 138 P HA 0.016 nan 4.420 nan 0.000 0.274 138 P C -0.119 177.254 177.300 0.121 0.000 1.246 138 P CA -0.114 63.001 63.100 0.025 0.000 0.795 138 P CB 0.345 32.046 31.700 0.002 0.000 1.006 139 S N 0.924 116.719 115.700 0.158 0.000 2.558 139 S HA -0.030 4.441 4.470 0.002 0.000 0.291 139 S C 1.049 175.713 174.600 0.107 0.000 1.306 139 S CA -0.005 58.295 58.200 0.166 0.000 1.056 139 S CB -0.714 62.594 63.200 0.181 0.000 0.836 139 S HN 0.593 nan 8.310 nan 0.000 0.504 140 N N 2.661 121.416 118.700 0.092 0.000 2.159 140 N HA 0.138 4.879 4.740 0.002 0.000 0.217 140 N C -0.985 174.557 175.510 0.053 0.000 1.223 140 N CA -0.160 52.930 53.050 0.065 0.000 0.896 140 N CB 0.456 38.979 38.487 0.059 0.000 1.064 140 N HN 0.256 nan 8.380 nan 0.000 0.518 141 V N 0.505 120.453 119.914 0.057 0.000 2.445 141 V HA 0.660 4.782 4.120 0.002 0.000 0.283 141 V C 0.497 176.622 176.094 0.052 0.000 1.014 141 V CA -1.145 61.180 62.300 0.040 0.000 0.852 141 V CB 1.016 32.852 31.823 0.022 0.000 1.021 141 V HN 0.271 nan 8.190 nan 0.000 0.435 142 G N 2.065 110.895 108.800 0.050 0.000 2.398 142 G HA2 0.418 4.379 3.960 0.002 0.000 0.246 142 G HA3 0.418 4.379 3.960 0.002 0.000 0.246 142 G C 0.580 175.505 174.900 0.041 0.000 1.289 142 G CA 0.549 45.684 45.100 0.059 0.000 0.869 142 G HN 1.210 nan 8.290 nan 0.000 0.543 143 S N 0.650 116.379 115.700 0.049 0.000 3.635 143 S HA -0.267 4.204 4.470 0.002 0.000 0.328 143 S C 1.328 175.922 174.600 -0.011 0.000 1.135 143 S CA 1.175 59.384 58.200 0.015 0.000 0.942 143 S CB -1.665 61.538 63.200 0.006 0.000 0.930 143 S HN 0.833 nan 8.310 nan 0.000 0.512 144 M N 0.337 119.936 119.600 -0.001 0.000 2.236 144 M HA 0.192 4.674 4.480 0.002 0.000 0.266 144 M C 0.435 176.710 176.300 -0.042 0.000 1.070 144 M CA 1.495 56.780 55.300 -0.025 0.000 1.137 144 M CB 0.205 32.795 32.600 -0.017 0.000 1.378 144 M HN 0.460 nan 8.290 nan 0.000 0.426 145 I N 1.926 122.479 120.570 -0.029 0.000 2.371 145 I HA 0.093 4.264 4.170 0.002 0.000 0.290 145 I C -0.485 175.540 176.117 -0.153 0.000 1.028 145 I CA -0.010 61.249 61.300 -0.067 0.000 1.345 145 I CB 0.825 38.811 38.000 -0.023 0.000 1.407 145 I HN 0.216 nan 8.210 nan 0.000 0.501 146 E N 6.440 126.545 120.200 -0.158 0.000 2.187 146 E HA 0.547 4.898 4.350 0.002 0.000 0.268 146 E C -1.262 175.217 176.600 -0.203 0.000 0.896 146 E CA -0.870 55.411 56.400 -0.198 0.000 0.766 146 E CB 2.827 32.452 29.700 -0.125 0.000 1.142 146 E HN 0.289 nan 8.360 nan 0.000 0.408 147 L N 2.729 123.780 121.223 -0.288 0.000 2.385 147 L HA 0.334 4.675 4.340 0.002 0.000 0.273 147 L C -1.339 175.469 176.870 -0.103 0.000 0.990 147 L CA -0.510 54.209 54.840 -0.202 0.000 0.821 147 L CB 1.853 43.730 42.059 -0.304 0.000 1.279 147 L HN 0.416 nan 8.230 nan 0.000 0.412 148 Q N 3.037 122.840 119.800 0.005 0.000 2.325 148 Q HA 0.580 4.921 4.340 0.002 0.000 0.262 148 Q C -0.806 175.212 176.000 0.031 0.000 0.968 148 Q CA 0.031 55.876 55.803 0.069 0.000 0.877 148 Q CB 1.741 30.609 28.738 0.216 0.000 1.253 148 Q HN 0.771 nan 8.270 nan 0.000 0.448 149 S N 2.674 118.385 115.700 0.018 0.000 2.690 149 S HA 0.611 5.083 4.470 0.002 0.000 0.285 149 S C -0.999 173.579 174.600 -0.037 0.000 1.135 149 S CA -0.417 57.769 58.200 -0.024 0.000 1.020 149 S CB 0.784 63.990 63.200 0.009 0.000 1.159 149 S HN 0.822 nan 8.310 nan 0.000 0.534 150 D N -1.935 118.420 120.400 -0.075 0.000 2.596 150 D HA 0.277 4.919 4.640 0.002 0.000 0.262 150 D C 0.430 176.674 176.300 -0.094 0.000 1.210 150 D CA -0.567 53.393 54.000 -0.066 0.000 0.873 150 D CB 0.544 41.247 40.800 -0.161 0.000 1.408 150 D HN 0.496 nan 8.370 nan 0.000 0.441 151 Y N 0.041 120.336 120.300 -0.009 0.000 2.256 151 Y HA -0.162 4.389 4.550 0.002 0.000 0.288 151 Y C 2.085 177.982 175.900 -0.004 0.000 1.155 151 Y CA 1.685 59.784 58.100 -0.001 0.000 1.203 151 Y CB -1.274 37.188 38.460 0.003 0.000 0.980 151 Y HN 0.326 nan 8.280 nan 0.000 0.530 152 c N -0.188 118.024 118.600 -0.645 0.000 2.576 152 c HA 0.457 5.029 4.570 0.002 0.000 0.267 152 c C 0.661 174.640 174.090 -0.186 0.000 1.364 152 c CA -1.059 55.050 56.329 -0.367 0.000 1.723 152 c CB -1.543 40.662 42.510 -0.509 0.000 1.778 152 c HN 0.203 nan 8.230 nan 0.000 0.572 153 V N 3.584 123.400 119.914 -0.164 0.000 2.383 153 V HA 0.248 4.369 4.120 0.002 0.000 0.275 153 V C 0.556 176.620 176.094 -0.050 0.000 1.036 153 V CA 0.234 62.472 62.300 -0.104 0.000 0.889 153 V CB 1.003 32.762 31.823 -0.106 0.000 0.985 153 V HN 0.388 nan 8.190 nan 0.000 0.459 154 N N 2.451 121.128 118.700 -0.039 0.000 2.251 154 N HA 0.043 4.785 4.740 0.002 0.000 0.181 154 N C 0.187 175.687 175.510 -0.017 0.000 1.019 154 N CA 0.915 53.954 53.050 -0.019 0.000 0.862 154 N CB 0.234 38.710 38.487 -0.017 0.000 0.992 154 N HN 0.667 nan 8.380 nan 0.000 0.429 155 D N -0.797 119.586 120.400 -0.028 0.000 2.736 155 D HA 0.322 4.964 4.640 0.002 0.000 0.223 155 D C -1.068 175.214 176.300 -0.030 0.000 1.231 155 D CA -0.338 53.647 54.000 -0.025 0.000 0.818 155 D CB 3.241 44.023 40.800 -0.030 0.000 1.587 155 D HN -0.334 nan 8.370 nan 0.000 0.463 156 V N 0.753 120.663 119.914 -0.008 0.000 2.735 156 V HA 0.695 4.817 4.120 0.002 0.000 0.310 156 V C -0.001 176.095 176.094 0.003 0.000 1.061 156 V CA -0.495 61.808 62.300 0.006 0.000 0.913 156 V CB 2.216 34.079 31.823 0.066 0.000 1.005 156 V HN 0.559 nan 8.190 nan 0.000 0.428 157 T N 2.442 117.003 114.554 0.012 0.000 2.893 157 T HA 0.794 5.146 4.350 0.002 0.000 0.293 157 T C -0.400 174.354 174.700 0.090 0.000 1.027 157 T CA -0.576 61.525 62.100 0.001 0.000 0.988 157 T CB 1.965 70.886 68.868 0.089 0.000 1.043 157 T HN 1.038 nan 8.240 nan 0.000 0.461 158 T N 0.168 114.757 114.554 0.058 0.000 2.923 158 T HA 0.716 5.068 4.350 0.002 0.000 0.311 158 T C -1.815 173.041 174.700 0.261 0.000 1.183 158 T CA -0.858 61.367 62.100 0.208 0.000 1.020 158 T CB 1.858 70.826 68.868 0.166 0.000 1.165 158 T HN 0.592 nan 8.240 nan 0.000 0.482 159 Y N 1.211 121.671 120.300 0.266 0.000 2.482 159 Y HA 0.628 5.179 4.550 0.003 0.000 0.334 159 Y C -2.034 174.013 175.900 0.245 0.000 1.091 159 Y CA -1.044 57.218 58.100 0.271 0.000 1.027 159 Y CB 1.761 40.415 38.460 0.323 0.000 1.306 159 Y HN 0.806 nan 8.280 nan 0.000 0.446 160 V N 6.185 125.881 119.914 -0.364 0.000 2.604 160 V HA 0.548 4.670 4.120 0.002 0.000 0.305 160 V C -0.922 174.852 176.094 -0.533 0.000 1.043 160 V CA -1.109 61.012 62.300 -0.299 0.000 0.888 160 V CB 1.924 33.688 31.823 -0.098 0.000 0.995 160 V HN 0.677 nan 8.190 nan 0.000 0.429 161 K N 4.581 124.823 120.400 -0.265 0.000 2.507 161 K HA 0.669 4.991 4.320 0.002 0.000 0.252 161 K C -1.755 174.912 176.600 0.112 0.000 0.943 161 K CA -0.531 55.708 56.287 -0.080 0.000 0.808 161 K CB 1.605 34.118 32.500 0.022 0.000 1.142 161 K HN 0.657 nan 8.250 nan 0.000 0.426 162 I N 5.979 126.598 120.570 0.081 0.000 2.418 162 I HA 0.369 4.540 4.170 0.002 0.000 0.287 162 I C -0.975 175.189 176.117 0.078 0.000 1.008 162 I CA -0.986 60.311 61.300 -0.005 0.000 1.104 162 I CB 1.059 39.014 38.000 -0.075 0.000 1.264 162 I HN 0.583 nan 8.210 nan 0.000 0.438 163 Y N 2.901 123.203 120.300 0.003 0.000 2.609 163 Y HA 0.616 5.167 4.550 0.002 0.000 0.342 163 Y C -0.869 175.055 175.900 0.041 0.000 1.058 163 Y CA -1.537 56.578 58.100 0.025 0.000 1.055 163 Y CB 0.761 39.239 38.460 0.029 0.000 1.292 163 Y HN 0.332 nan 8.280 nan 0.000 0.476 164 D N 1.160 121.703 120.400 0.238 0.000 2.308 164 D HA 0.135 4.776 4.640 0.002 0.000 0.251 164 D C 0.377 176.832 176.300 0.258 0.000 1.127 164 D CA 0.052 54.163 54.000 0.186 0.000 0.876 164 D CB 1.196 42.104 40.800 0.181 0.000 1.176 164 D HN 0.701 nan 8.370 nan 0.000 0.446 165 E N 1.980 122.300 120.200 0.200 0.000 2.442 165 E HA 0.006 4.357 4.350 0.002 0.000 0.195 165 E C 0.864 177.666 176.600 0.336 0.000 1.030 165 E CA 0.285 56.819 56.400 0.224 0.000 0.869 165 E CB 0.209 29.932 29.700 0.038 0.000 0.857 165 E HN 0.436 nan 8.360 nan 0.000 0.505 166 c N 0.641 119.410 118.600 0.282 0.000 2.688 166 c HA 0.263 4.834 4.570 0.002 0.000 0.297 166 c C 2.060 176.224 174.090 0.124 0.000 1.308 166 c CA -0.226 56.234 56.329 0.219 0.000 1.726 166 c CB -0.790 41.836 42.510 0.194 0.000 1.982 166 c HN 0.406 nan 8.230 nan 0.000 0.604 167 G N 1.197 110.082 108.800 0.142 0.000 2.559 167 G HA2 -0.121 3.841 3.960 0.002 0.000 0.216 167 G HA3 -0.121 3.841 3.960 0.002 0.000 0.216 167 G C 0.614 175.552 174.900 0.063 0.000 1.126 167 G CA 0.681 45.841 45.100 0.100 0.000 0.778 167 G HN 0.533 nan 8.290 nan 0.000 0.543 168 N N -0.230 118.508 118.700 0.064 0.000 2.660 168 N HA 0.451 5.192 4.740 0.002 0.000 0.316 168 N C -0.098 175.419 175.510 0.011 0.000 1.774 168 N CA -0.281 52.793 53.050 0.041 0.000 0.946 168 N CB 0.640 39.161 38.487 0.057 0.000 1.322 168 N HN 0.480 nan 8.380 nan 0.000 0.492 169 I N -1.785 118.777 120.570 -0.014 0.000 1.556 169 I HA -0.269 3.903 4.170 0.002 0.000 0.310 169 I C -0.262 175.816 176.117 -0.066 0.000 3.209 169 I CA -0.134 61.144 61.300 -0.037 0.000 1.061 169 I CB 0.014 37.989 38.000 -0.041 0.000 2.593 169 I HN 0.045 nan 8.210 nan 0.000 0.697 170 K N 0.853 121.189 120.400 -0.106 0.000 3.537 170 K HA -0.377 3.944 4.320 0.002 0.000 0.192 170 K C 0.736 177.192 176.600 -0.241 0.000 0.906 170 K CA 2.555 58.714 56.287 -0.214 0.000 0.582 170 K CB -0.604 31.671 32.500 -0.375 0.000 1.903 170 K HN 0.662 nan 8.250 nan 0.000 0.553 171 Q N -2.832 116.884 119.800 -0.141 0.000 3.148 171 Q HA -0.154 4.188 4.340 0.002 0.000 0.170 171 Q C 0.389 176.401 176.000 0.019 0.000 0.743 171 Q CA 2.282 58.056 55.803 -0.048 0.000 1.127 171 Q CB -1.346 27.389 28.738 -0.006 0.000 0.919 171 Q HN 0.915 nan 8.270 nan 0.000 1.094 172 H N -1.483 117.608 119.070 0.034 0.000 2.949 172 H HA 0.827 5.386 4.556 0.005 0.000 0.356 172 H C -0.440 174.923 175.328 0.058 0.000 1.212 172 H CA -0.145 55.927 56.048 0.040 0.000 1.136 172 H CB 2.113 31.895 29.762 0.033 0.000 1.869 172 H HN 0.092 nan 8.280 nan 0.000 0.556 173 S N 0.902 116.752 115.700 0.250 0.000 2.569 173 S HA 0.529 5.001 4.470 0.002 0.000 0.280 173 S C -0.539 174.188 174.600 0.212 0.000 1.111 173 S CA -0.988 57.329 58.200 0.196 0.000 0.887 173 S CB 1.459 64.734 63.200 0.125 0.000 1.095 173 S HN 0.566 nan 8.310 nan 0.000 0.476 174 I N 2.110 122.794 120.570 0.190 0.000 2.441 174 I HA 0.318 4.489 4.170 0.002 0.000 0.287 174 I C -2.230 173.959 176.117 0.121 0.000 1.049 174 I CA -2.169 59.223 61.300 0.154 0.000 1.381 174 I CB 0.566 38.652 38.000 0.144 0.000 1.409 174 I HN 0.447 nan 8.210 nan 0.000 0.523 175 P HA 0.032 nan 4.420 nan 0.000 0.264 175 P C -0.444 176.908 177.300 0.086 0.000 1.193 175 P CA -0.063 63.086 63.100 0.082 0.000 0.763 175 P CB 0.217 31.955 31.700 0.063 0.000 0.810 176 T N 4.189 118.801 114.554 0.098 0.000 2.888 176 T HA 0.145 4.497 4.350 0.002 0.000 0.301 176 T C 0.366 175.113 174.700 0.079 0.000 1.001 176 T CA 0.101 62.268 62.100 0.112 0.000 1.147 176 T CB -0.161 68.780 68.868 0.122 0.000 0.931 176 T HN 0.174 nan 8.240 nan 0.000 0.541 177 L N 5.133 126.393 121.223 0.062 0.000 2.275 177 L HA 0.533 4.875 4.340 0.002 0.000 0.288 177 L C 0.598 177.477 176.870 0.015 0.000 1.046 177 L CA -0.528 54.331 54.840 0.032 0.000 0.805 177 L CB 0.936 42.998 42.059 0.004 0.000 1.193 177 L HN 0.476 nan 8.230 nan 0.000 0.426 178 R N 1.893 122.407 120.500 0.024 0.000 2.621 178 R HA 0.566 4.907 4.340 0.002 0.000 0.292 178 R C -1.519 174.808 176.300 0.045 0.000 0.969 178 R CA -0.879 55.222 56.100 0.001 0.000 0.887 178 R CB 2.632 32.992 30.300 0.100 0.000 1.180 178 R HN 0.442 nan 8.270 nan 0.000 0.450 179 D N 0.828 121.241 120.400 0.021 0.000 2.661 179 D HA 0.315 4.957 4.640 0.002 0.000 0.228 179 D C -1.868 174.618 176.300 0.310 0.000 1.183 179 D CA -0.477 53.613 54.000 0.149 0.000 0.844 179 D CB 1.699 42.557 40.800 0.096 0.000 1.555 179 D HN 0.409 nan 8.370 nan 0.000 0.453 180 Y N 2.697 123.148 120.300 0.253 0.000 2.421 180 Y HA 0.584 5.135 4.550 0.001 0.000 0.339 180 Y C -2.173 173.909 175.900 0.304 0.000 0.996 180 Y CA -1.089 57.213 58.100 0.336 0.000 1.046 180 Y CB 1.136 39.784 38.460 0.314 0.000 1.226 180 Y HN 0.318 nan 8.280 nan 0.000 0.445 181 F N 5.164 124.954 119.950 -0.266 0.000 2.556 181 F HA 0.704 5.232 4.527 0.002 0.000 0.314 181 F C -1.181 174.392 175.800 -0.379 0.000 1.106 181 F CA -0.238 57.649 58.000 -0.188 0.000 0.911 181 F CB 2.086 41.050 39.000 -0.060 0.000 1.190 181 F HN 0.514 nan 8.300 nan 0.000 0.448 182 T N 2.109 116.062 114.554 -1.003 0.000 2.900 182 T HA 0.315 4.666 4.350 0.002 0.000 0.303 182 T C 0.550 174.738 174.700 -0.853 0.000 1.142 182 T CA 0.163 61.840 62.100 -0.705 0.000 1.007 182 T CB 1.543 70.238 68.868 -0.288 0.000 1.156 182 T HN 0.790 nan 8.240 nan 0.000 0.490 183 T N 0.469 114.759 114.554 -0.439 0.000 3.081 183 T HA 0.302 4.653 4.350 0.002 0.000 0.255 183 T C 0.634 175.248 174.700 -0.143 0.000 1.113 183 T CA 0.188 62.141 62.100 -0.244 0.000 1.082 183 T CB -0.115 68.720 68.868 -0.055 0.000 0.939 183 T HN 0.456 nan 8.240 nan 0.000 0.506 184 K N 2.131 122.458 120.400 -0.123 0.000 2.258 184 K HA 0.291 4.612 4.320 0.002 0.000 0.264 184 K C -0.360 176.209 176.600 -0.052 0.000 1.007 184 K CA -0.397 55.854 56.287 -0.060 0.000 0.941 184 K CB 0.371 32.854 32.500 -0.028 0.000 0.966 184 K HN 0.215 nan 8.250 nan 0.000 0.480 185 N N 0.291 118.972 118.700 -0.031 0.000 2.342 185 N HA 0.179 4.920 4.740 0.002 0.000 0.293 185 N C 0.273 175.774 175.510 -0.015 0.000 1.026 185 N CA 0.003 53.039 53.050 -0.023 0.000 0.857 185 N CB 1.835 40.311 38.487 -0.019 0.000 1.256 185 N HN 0.836 nan 8.380 nan 0.000 0.484 186 G N 1.221 110.015 108.800 -0.011 0.000 2.179 186 G HA2 -0.242 3.720 3.960 0.002 0.000 0.257 186 G HA3 -0.242 3.720 3.960 0.002 0.000 0.257 186 G C -0.136 174.754 174.900 -0.016 0.000 1.010 186 G CA 0.153 45.245 45.100 -0.013 0.000 0.736 186 G HN 0.509 nan 8.290 nan 0.000 0.513 187 Q N 0.233 120.028 119.800 -0.009 0.000 2.235 187 Q HA 0.502 4.844 4.340 0.002 0.000 0.256 187 Q C -1.769 174.221 176.000 -0.017 0.000 0.951 187 Q CA -1.524 54.272 55.803 -0.011 0.000 0.890 187 Q CB 1.652 30.391 28.738 0.002 0.000 1.279 187 Q HN 0.360 nan 8.270 nan 0.000 0.444 188 P HA 0.142 nan 4.420 nan 0.000 0.272 188 P C -0.483 176.766 177.300 -0.086 0.000 1.230 188 P CA -0.331 62.730 63.100 -0.066 0.000 0.788 188 P CB 0.797 32.460 31.700 -0.062 0.000 0.949 189 R N 1.795 122.173 120.500 -0.204 0.000 2.893 189 R HA 0.145 4.486 4.340 0.002 0.000 0.243 189 R C -0.131 176.014 176.300 -0.257 0.000 1.481 189 R CA 0.073 55.917 56.100 -0.426 0.000 1.250 189 R CB -0.346 29.572 30.300 -0.637 0.000 1.213 189 R HN 0.369 nan 8.270 nan 0.000 0.609 190 K N 3.671 124.037 120.400 -0.056 0.000 2.318 190 K HA 0.466 4.787 4.320 0.002 0.000 0.249 190 K C -0.415 176.233 176.600 0.081 0.000 0.942 190 K CA -0.853 55.434 56.287 0.001 0.000 0.808 190 K CB 2.194 34.737 32.500 0.071 0.000 1.189 190 K HN 0.411 nan 8.250 nan 0.000 0.428 191 I N -0.809 119.734 120.570 -0.045 0.000 2.785 191 I HA 0.403 4.575 4.170 0.002 0.000 0.302 191 I C -0.901 175.149 176.117 -0.110 0.000 1.069 191 I CA -1.411 59.749 61.300 -0.233 0.000 1.045 191 I CB 1.495 38.932 38.000 -0.937 0.000 1.236 191 I HN 0.390 nan 8.210 nan 0.000 0.429 192 L N 4.604 125.775 121.223 -0.087 0.000 2.534 192 L HA 0.172 4.514 4.340 0.002 0.000 0.271 192 L C 1.030 177.763 176.870 -0.229 0.000 1.178 192 L CA 0.599 55.154 54.840 -0.475 0.000 0.907 192 L CB 0.424 42.209 42.059 -0.457 0.000 1.164 192 L HN 0.898 nan 8.230 nan 0.000 0.482 193 K N 3.408 123.632 120.400 -0.292 0.000 2.353 193 K HA 0.128 4.449 4.320 0.002 0.000 0.195 193 K C 0.633 177.148 176.600 -0.143 0.000 1.031 193 K CA -0.106 56.075 56.287 -0.175 0.000 1.079 193 K CB 0.037 32.447 32.500 -0.149 0.000 0.857 193 K HN 0.450 nan 8.250 nan 0.000 0.535 194 K N 2.845 123.114 120.400 -0.219 0.000 2.518 194 K HA -0.086 4.236 4.320 0.002 0.000 0.276 194 K C -0.417 176.179 176.600 -0.006 0.000 0.974 194 K CA 0.006 56.173 56.287 -0.199 0.000 0.986 194 K CB 0.481 32.715 32.500 -0.444 0.000 0.901 194 K HN 0.220 nan 8.250 nan 0.000 0.497 195 K N 3.387 123.793 120.400 0.010 0.000 2.416 195 K HA 0.031 4.352 4.320 0.002 0.000 0.283 195 K C -0.902 175.861 176.600 0.273 0.000 1.037 195 K CA -0.163 56.190 56.287 0.110 0.000 0.995 195 K CB 0.309 32.841 32.500 0.053 0.000 0.938 195 K HN 0.134 nan 8.250 nan 0.000 0.475 196 F N 2.073 122.017 119.950 -0.009 0.000 2.378 196 F HA 0.187 4.716 4.527 0.003 0.000 0.319 196 F C 0.835 176.685 175.800 0.084 0.000 1.155 196 F CA -0.689 57.359 58.000 0.079 0.000 1.157 196 F CB 0.440 39.467 39.000 0.045 0.000 1.252 196 F HN 0.623 nan 8.300 nan 0.000 0.550 197 D N 0.743 121.284 120.400 0.236 0.000 2.283 197 D HA 0.114 4.755 4.640 0.002 0.000 0.248 197 D C -0.057 176.294 176.300 0.085 0.000 1.072 197 D CA -0.249 53.812 54.000 0.101 0.000 0.929 197 D CB 0.507 41.303 40.800 -0.008 0.000 1.182 197 D HN 0.310 nan 8.370 nan 0.000 0.433 198 N N 0.188 118.917 118.700 0.048 0.000 2.482 198 N HA 0.097 4.838 4.740 0.002 0.000 0.260 198 N C -0.161 175.354 175.510 0.009 0.000 1.236 198 N CA -0.069 53.000 53.050 0.031 0.000 0.938 198 N CB 1.286 39.786 38.487 0.023 0.000 1.128 198 N HN 0.328 nan 8.380 nan 0.000 0.448 199 c N 0.000 118.601 118.600 0.002 0.000 2.653 199 c HA 0.000 4.571 4.570 0.002 0.000 0.325 199 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 199 c CB 0.000 42.495 42.510 -0.024 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568