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 3hru_1_A DATA FIRST_RESID 3 DATA SEQUENCE PNKEDYLKCL YELGTXXNKI TNKEIAQLMQ VSPPAVTEMM KKLLAEELLI DATA SEQUENCE KDKKAGYLLT DLGLKLVSDL YRKHRLIEVF LVHHLGYTTE EIHEEAEVLE DATA SEQUENCE HTVSDHFVER LDQLLDYPKA CPHGGTIPAK GELLVEKHKL TLEEAKEKGD DATA SEQUENCE YILARVHDNF DLLTYLERNG LQVGKTIRFL GYDDFSHLYS LEVDGQEIQL DATA SEQUENCE AQPIAQQIYV EKI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.405 177.300 0.175 0.000 1.155 3 P CA 0.000 63.152 63.100 0.087 0.000 0.800 3 P CB 0.000 31.739 31.700 0.066 0.000 0.726 4 N N 0.860 119.658 118.700 0.163 0.000 2.431 4 N HA 0.159 4.899 4.740 -0.000 0.000 0.289 4 N C 1.238 176.878 175.510 0.217 0.000 1.277 4 N CA -0.282 52.861 53.050 0.154 0.000 0.972 4 N CB 0.813 39.340 38.487 0.066 0.000 1.143 4 N HN 0.133 nan 8.380 nan 0.000 0.578 5 K N -0.893 119.569 120.400 0.103 0.000 2.147 5 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 5 K C 0.945 177.601 176.600 0.093 0.000 1.049 5 K CA 1.449 57.778 56.287 0.071 0.000 0.936 5 K CB -0.251 32.233 32.500 -0.027 0.000 0.722 5 K HN 0.596 nan 8.250 nan 0.000 0.446 6 E N 1.066 121.293 120.200 0.046 0.000 2.150 6 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 6 E C 1.390 178.019 176.600 0.048 0.000 0.985 6 E CA 1.085 57.495 56.400 0.016 0.000 0.814 6 E CB -0.025 29.647 29.700 -0.046 0.000 0.752 6 E HN 0.439 nan 8.360 nan 0.000 0.466 7 D N 0.039 120.483 120.400 0.073 0.000 2.194 7 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 7 D C 1.611 177.921 176.300 0.016 0.000 0.964 7 D CA 0.861 54.882 54.000 0.036 0.000 0.846 7 D CB -0.097 40.709 40.800 0.010 0.000 0.962 7 D HN 0.242 nan 8.370 nan 0.000 0.490 8 Y N 1.069 121.366 120.300 -0.006 0.000 2.242 8 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 8 Y C 2.486 178.376 175.900 -0.018 0.000 1.137 8 Y CA 0.575 58.664 58.100 -0.018 0.000 1.181 8 Y CB -0.133 38.302 38.460 -0.042 0.000 0.989 8 Y HN -0.069 nan 8.280 nan 0.000 0.527 9 L N -0.099 121.206 121.223 0.137 0.000 2.027 9 L HA -0.227 4.113 4.340 -0.000 0.000 0.206 9 L C 2.603 179.529 176.870 0.093 0.000 1.074 9 L CA 1.463 56.348 54.840 0.075 0.000 0.745 9 L CB -0.431 41.642 42.059 0.022 0.000 0.898 9 L HN 0.168 nan 8.230 nan 0.000 0.433 10 K N -0.179 120.267 120.400 0.077 0.000 2.044 10 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 10 K C 2.231 178.925 176.600 0.158 0.000 1.049 10 K CA 1.930 58.290 56.287 0.121 0.000 0.927 10 K CB -0.743 31.837 32.500 0.133 0.000 0.713 10 K HN 0.426 nan 8.250 nan 0.000 0.443 11 C N 1.134 120.485 119.300 0.085 0.000 2.437 11 C HA -0.155 4.305 4.460 -0.000 0.000 0.284 11 C C 2.827 177.865 174.990 0.080 0.000 1.208 11 C CA 1.283 60.333 59.018 0.052 0.000 1.764 11 C CB -1.176 26.556 27.740 -0.013 0.000 2.039 11 C HN 0.565 nan 8.230 nan 0.000 0.444 12 L N -0.252 121.021 121.223 0.084 0.000 2.103 12 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 12 L C 2.505 179.428 176.870 0.088 0.000 1.080 12 L CA 2.625 57.513 54.840 0.080 0.000 0.764 12 L CB -1.008 41.084 42.059 0.055 0.000 0.890 12 L HN 0.668 nan 8.230 nan 0.000 0.435 13 Y N 1.102 121.404 120.300 0.002 0.000 2.163 13 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 13 Y C 2.636 178.541 175.900 0.009 0.000 1.136 13 Y CA 1.964 60.055 58.100 -0.016 0.000 1.147 13 Y CB -0.081 38.333 38.460 -0.077 0.000 0.987 13 Y HN 0.343 nan 8.280 nan 0.000 0.509 14 E N -0.553 119.677 120.200 0.050 0.000 2.230 14 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 14 E C 1.969 178.541 176.600 -0.047 0.000 0.987 14 E CA 0.737 57.123 56.400 -0.024 0.000 0.841 14 E CB -0.516 29.259 29.700 0.125 0.000 0.783 14 E HN 0.421 nan 8.360 nan 0.000 0.481 15 L N 2.071 123.285 121.223 -0.015 0.000 2.187 15 L HA 0.020 4.360 4.340 -0.000 0.000 0.213 15 L C 1.998 178.854 176.870 -0.023 0.000 1.100 15 L CA 2.053 56.889 54.840 -0.006 0.000 0.765 15 L CB -0.807 41.266 42.059 0.023 0.000 0.904 15 L HN 0.249 nan 8.230 nan 0.000 0.437 16 G N -2.067 106.694 108.800 -0.066 0.000 3.042 16 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.212 16 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.212 16 G C 0.919 175.755 174.900 -0.106 0.000 1.166 16 G CA 0.509 45.566 45.100 -0.072 0.000 0.767 16 G HN 0.365 nan 8.290 nan 0.000 0.546 21 K N 1.737 122.138 120.400 0.002 0.000 2.363 21 K HA 0.267 4.587 4.320 -0.000 0.000 0.289 21 K C -0.303 176.307 176.600 0.018 0.000 1.063 21 K CA -0.239 56.048 56.287 -0.000 0.000 0.967 21 K CB -0.313 32.179 32.500 -0.012 0.000 0.987 21 K HN 0.416 nan 8.250 nan 0.000 0.473 22 I N 3.826 124.421 120.570 0.042 0.000 2.416 22 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 22 I C -0.250 175.927 176.117 0.100 0.000 1.051 22 I CA 0.383 61.741 61.300 0.096 0.000 1.375 22 I CB 1.179 39.283 38.000 0.174 0.000 1.407 22 I HN 0.647 nan 8.210 nan 0.000 0.516 23 T N 2.663 117.275 114.554 0.097 0.000 2.918 23 T HA 0.407 4.757 4.350 -0.000 0.000 0.286 23 T C 0.848 175.633 174.700 0.141 0.000 1.026 23 T CA -0.756 61.397 62.100 0.088 0.000 1.031 23 T CB 1.147 70.045 68.868 0.049 0.000 1.046 23 T HN 0.630 nan 8.240 nan 0.000 0.479 24 N N 0.890 119.676 118.700 0.145 0.000 2.272 24 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 24 N C 1.605 177.175 175.510 0.100 0.000 1.014 24 N CA 1.002 54.140 53.050 0.146 0.000 0.870 24 N CB -0.235 38.329 38.487 0.128 0.000 0.975 24 N HN 0.722 nan 8.380 nan 0.000 0.433 25 K N 1.363 121.807 120.400 0.073 0.000 1.985 25 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 25 K C 1.763 178.394 176.600 0.051 0.000 1.047 25 K CA 1.182 57.502 56.287 0.053 0.000 0.932 25 K CB -0.021 32.502 32.500 0.038 0.000 0.716 25 K HN 0.098 nan 8.250 nan 0.000 0.439 26 E N 0.398 120.629 120.200 0.052 0.000 2.097 26 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 26 E C 2.024 178.650 176.600 0.044 0.000 1.000 26 E CA 1.674 58.100 56.400 0.043 0.000 0.804 26 E CB -0.127 29.599 29.700 0.045 0.000 0.740 26 E HN 0.356 nan 8.360 nan 0.000 0.454 27 I N 0.687 121.300 120.570 0.072 0.000 2.113 27 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 27 I C 2.584 178.732 176.117 0.051 0.000 1.070 27 I CA 1.095 62.440 61.300 0.074 0.000 1.332 27 I CB -0.434 37.649 38.000 0.138 0.000 1.044 27 I HN 0.100 nan 8.210 nan 0.000 0.402 28 A N -0.084 122.780 122.820 0.074 0.000 1.958 28 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 28 A C 2.305 179.903 177.584 0.023 0.000 1.178 28 A CA 1.881 53.954 52.037 0.060 0.000 0.642 28 A CB -0.698 18.340 19.000 0.063 0.000 0.816 28 A HN 0.519 nan 8.150 nan 0.000 0.453 29 Q N -1.238 118.573 119.800 0.019 0.000 1.990 29 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 29 Q C 2.003 177.995 176.000 -0.013 0.000 0.980 29 Q CA 1.460 57.266 55.803 0.005 0.000 0.832 29 Q CB -0.244 28.499 28.738 0.009 0.000 0.897 29 Q HN 0.553 nan 8.270 nan 0.000 0.427 30 L N 0.101 121.312 121.223 -0.019 0.000 2.191 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 30 L C 2.048 178.874 176.870 -0.074 0.000 1.103 30 L CA 1.330 56.147 54.840 -0.038 0.000 0.769 30 L CB -0.267 41.772 42.059 -0.033 0.000 0.908 30 L HN 0.303 nan 8.230 nan 0.000 0.438 31 M N -1.730 117.807 119.600 -0.106 0.000 2.502 31 M HA 0.104 4.584 4.480 -0.000 0.000 0.243 31 M C 0.575 176.810 176.300 -0.109 0.000 1.130 31 M CA 0.031 55.218 55.300 -0.189 0.000 1.055 31 M CB -0.655 31.721 32.600 -0.373 0.000 1.457 31 M HN 0.154 nan 8.290 nan 0.000 0.488 32 Q N 1.367 121.135 119.800 -0.054 0.000 2.447 32 Q HA -0.125 4.215 4.340 -0.000 0.000 0.348 32 Q C -0.997 174.997 176.000 -0.010 0.000 1.421 32 Q CA 0.399 56.188 55.803 -0.023 0.000 0.978 32 Q CB -1.150 27.576 28.738 -0.020 0.000 1.191 32 Q HN 0.453 nan 8.270 nan 0.000 0.371 33 V N -2.959 116.960 119.914 0.008 0.000 3.181 33 V HA 0.841 4.961 4.120 -0.000 0.000 0.308 33 V C -0.024 176.102 176.094 0.052 0.000 1.214 33 V CA -0.496 61.827 62.300 0.039 0.000 1.053 33 V CB 2.128 33.998 31.823 0.078 0.000 1.069 33 V HN 0.265 nan 8.190 nan 0.000 0.441 34 S N 1.787 117.521 115.700 0.057 0.000 2.525 34 S HA 0.304 4.774 4.470 -0.000 0.000 0.285 34 S C -1.319 173.315 174.600 0.057 0.000 1.283 34 S CA -0.216 58.014 58.200 0.049 0.000 1.072 34 S CB 0.786 64.011 63.200 0.043 0.000 0.867 34 S HN 0.774 nan 8.310 nan 0.000 0.492 35 P HA -0.088 nan 4.420 nan 0.000 0.216 35 P C -1.587 175.738 177.300 0.042 0.000 1.154 35 P CA 1.252 64.381 63.100 0.048 0.000 0.865 35 P CB -0.750 30.972 31.700 0.037 0.000 0.789 36 P HA -0.077 nan 4.420 nan 0.000 0.220 36 P C 1.189 178.503 177.300 0.023 0.000 1.148 36 P CA 1.640 64.754 63.100 0.025 0.000 0.803 36 P CB -0.568 31.144 31.700 0.020 0.000 0.782 37 A N -1.186 121.656 122.820 0.037 0.000 2.169 37 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 37 A C 2.127 179.731 177.584 0.034 0.000 1.153 37 A CA 0.659 52.718 52.037 0.037 0.000 0.756 37 A CB -1.172 17.867 19.000 0.067 0.000 0.813 37 A HN -0.006 nan 8.150 nan 0.000 0.471 38 V N -0.278 119.672 119.914 0.060 0.000 2.239 38 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 38 V C 2.741 178.821 176.094 -0.024 0.000 1.038 38 V CA 2.545 64.881 62.300 0.060 0.000 1.002 38 V CB -1.159 30.727 31.823 0.105 0.000 0.641 38 V HN 0.573 nan 8.190 nan 0.000 0.449 39 T N -0.494 114.064 114.554 0.007 0.000 2.721 39 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 39 T C 1.853 176.530 174.700 -0.039 0.000 1.038 39 T CA 1.611 63.711 62.100 0.001 0.000 1.145 39 T CB -0.309 68.570 68.868 0.018 0.000 0.858 39 T HN 0.395 nan 8.240 nan 0.000 0.459 40 E N 0.386 120.556 120.200 -0.050 0.000 2.085 40 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 40 E C 2.097 178.617 176.600 -0.132 0.000 0.994 40 E CA 1.106 57.464 56.400 -0.070 0.000 0.801 40 E CB -0.258 29.410 29.700 -0.053 0.000 0.743 40 E HN 0.443 nan 8.360 nan 0.000 0.453 41 M N -0.266 119.197 119.600 -0.229 0.000 2.160 41 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 41 M C 1.957 178.069 176.300 -0.314 0.000 1.073 41 M CA 1.108 56.175 55.300 -0.388 0.000 1.142 41 M CB -0.070 31.995 32.600 -0.892 0.000 1.358 41 M HN -0.052 nan 8.290 nan 0.000 0.422 42 M N 0.098 119.541 119.600 -0.262 0.000 2.202 42 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 42 M C 1.943 178.175 176.300 -0.114 0.000 1.063 42 M CA 1.579 56.751 55.300 -0.213 0.000 1.097 42 M CB -1.365 31.140 32.600 -0.159 0.000 1.382 42 M HN 0.327 nan 8.290 nan 0.000 0.413 43 K N 0.314 120.664 120.400 -0.083 0.000 2.032 43 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 43 K C 2.172 178.735 176.600 -0.062 0.000 1.048 43 K CA 1.445 57.702 56.287 -0.050 0.000 0.927 43 K CB -0.164 32.312 32.500 -0.041 0.000 0.712 43 K HN 0.301 nan 8.250 nan 0.000 0.441 44 K N 0.683 121.027 120.400 -0.093 0.000 1.984 44 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 44 K C 2.112 178.660 176.600 -0.087 0.000 1.046 44 K CA 0.809 57.044 56.287 -0.087 0.000 0.934 44 K CB -0.006 32.432 32.500 -0.103 0.000 0.717 44 K HN -0.054 nan 8.250 nan 0.000 0.438 45 L N 1.462 122.610 121.223 -0.125 0.000 2.021 45 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 45 L C 2.431 179.257 176.870 -0.073 0.000 1.074 45 L CA 1.393 56.166 54.840 -0.112 0.000 0.760 45 L CB -1.272 40.687 42.059 -0.168 0.000 0.889 45 L HN 0.314 nan 8.230 nan 0.000 0.433 46 L N -0.567 120.619 121.223 -0.062 0.000 2.042 46 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 46 L C 2.577 179.441 176.870 -0.010 0.000 1.076 46 L CA 2.186 57.019 54.840 -0.012 0.000 0.749 46 L CB -1.428 40.641 42.059 0.015 0.000 0.893 46 L HN 0.280 nan 8.230 nan 0.000 0.432 47 A N -1.818 120.989 122.820 -0.022 0.000 1.943 47 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 47 A C 2.007 179.579 177.584 -0.019 0.000 1.181 47 A CA 0.432 52.459 52.037 -0.017 0.000 0.653 47 A CB -0.281 18.706 19.000 -0.021 0.000 0.833 47 A HN 0.371 nan 8.150 nan 0.000 0.451 48 E N 0.021 120.204 120.200 -0.028 0.000 2.472 48 E HA -0.106 4.244 4.350 -0.000 0.000 0.200 48 E C -0.440 176.147 176.600 -0.020 0.000 1.046 48 E CA 0.722 57.106 56.400 -0.027 0.000 0.871 48 E CB -0.206 29.472 29.700 -0.037 0.000 0.806 48 E HN 0.674 nan 8.360 nan 0.000 0.533 49 E N -1.026 119.165 120.200 -0.015 0.000 2.694 49 E HA -0.221 4.129 4.350 -0.000 0.000 0.272 49 E C 0.474 177.071 176.600 -0.006 0.000 1.040 49 E CA 0.007 56.403 56.400 -0.006 0.000 0.809 49 E CB -1.000 28.697 29.700 -0.004 0.000 1.389 49 E HN 0.114 nan 8.360 nan 0.000 0.413 50 L N -0.817 120.398 121.223 -0.014 0.000 2.307 50 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 50 L C 0.771 177.642 176.870 0.002 0.000 1.099 50 L CA 1.492 56.324 54.840 -0.014 0.000 0.816 50 L CB -0.210 41.831 42.059 -0.029 0.000 0.952 50 L HN 0.287 nan 8.230 nan 0.000 0.455 51 L N -2.367 118.861 121.223 0.009 0.000 2.491 51 L HA 0.622 4.962 4.340 -0.000 0.000 0.254 51 L C -0.548 176.365 176.870 0.073 0.000 1.048 51 L CA -1.191 53.675 54.840 0.044 0.000 0.855 51 L CB 1.527 43.610 42.059 0.040 0.000 1.466 51 L HN -0.057 nan 8.230 nan 0.000 0.409 52 I N -2.189 118.446 120.570 0.108 0.000 2.689 52 I HA 0.646 4.816 4.170 -0.000 0.000 0.299 52 I C -0.508 175.701 176.117 0.154 0.000 1.059 52 I CA -0.954 60.409 61.300 0.106 0.000 1.055 52 I CB 2.069 40.103 38.000 0.058 0.000 1.243 52 I HN 0.598 nan 8.210 nan 0.000 0.425 53 K N 2.385 122.856 120.400 0.118 0.000 2.380 53 K HA 0.208 4.528 4.320 -0.000 0.000 0.267 53 K C -0.921 175.654 176.600 -0.042 0.000 0.990 53 K CA 0.521 56.804 56.287 -0.007 0.000 0.946 53 K CB 0.347 32.815 32.500 -0.053 0.000 0.937 53 K HN 0.730 nan 8.250 nan 0.000 0.491 54 D N -0.254 120.075 120.400 -0.118 0.000 2.927 54 D HA 0.087 4.727 4.640 -0.000 0.000 0.219 54 D C 0.149 176.388 176.300 -0.102 0.000 1.248 54 D CA -0.701 53.255 54.000 -0.074 0.000 0.861 54 D CB 1.019 41.799 40.800 -0.034 0.000 1.677 54 D HN 0.439 nan 8.370 nan 0.000 0.511 55 K N 2.403 122.761 120.400 -0.070 0.000 1.984 55 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 55 K C 1.299 177.864 176.600 -0.060 0.000 1.046 55 K CA 0.565 56.811 56.287 -0.068 0.000 0.934 55 K CB -0.027 32.445 32.500 -0.046 0.000 0.717 55 K HN 0.178 nan 8.250 nan 0.000 0.438 56 K N 0.734 121.110 120.400 -0.041 0.000 2.057 56 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 56 K C 2.160 178.740 176.600 -0.033 0.000 1.049 56 K CA 1.592 57.861 56.287 -0.030 0.000 0.931 56 K CB -0.164 32.325 32.500 -0.019 0.000 0.714 56 K HN 0.363 nan 8.250 nan 0.000 0.440 57 A N -0.169 122.629 122.820 -0.036 0.000 2.303 57 A HA 0.391 4.711 4.320 -0.000 0.000 0.217 57 A C 1.480 179.040 177.584 -0.040 0.000 1.205 57 A CA 0.976 52.998 52.037 -0.024 0.000 0.875 57 A CB 0.179 19.176 19.000 -0.005 0.000 0.910 57 A HN 0.382 nan 8.150 nan 0.000 0.501 58 G N -1.283 107.445 108.800 -0.120 0.000 3.757 58 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.215 58 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.215 58 G C 0.056 174.633 174.900 -0.537 0.000 1.411 58 G CA 0.474 45.407 45.100 -0.278 0.000 0.896 58 G HN 0.724 nan 8.290 nan 0.000 0.581 59 Y N -0.400 119.904 120.300 0.007 0.000 2.479 59 Y HA 0.691 5.241 4.550 -0.000 0.000 0.338 59 Y C -0.428 175.476 175.900 0.007 0.000 1.055 59 Y CA -1.208 56.897 58.100 0.009 0.000 1.023 59 Y CB 1.849 40.319 38.460 0.016 0.000 1.287 59 Y HN 0.333 nan 8.280 nan 0.000 0.447 60 L N 3.157 124.472 121.223 0.152 0.000 2.334 60 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 60 L C -0.713 176.213 176.870 0.094 0.000 1.020 60 L CA -1.002 53.894 54.840 0.094 0.000 0.812 60 L CB 1.192 43.283 42.059 0.054 0.000 1.264 60 L HN 0.481 nan 8.230 nan 0.000 0.439 61 L N 0.846 122.114 121.223 0.074 0.000 2.312 61 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 61 L C 0.782 177.681 176.870 0.047 0.000 1.070 61 L CA 0.016 54.896 54.840 0.066 0.000 0.805 61 L CB 1.403 43.514 42.059 0.086 0.000 1.174 61 L HN 0.826 nan 8.230 nan 0.000 0.434 62 T N -1.971 112.603 114.554 0.034 0.000 2.828 62 T HA 0.037 4.387 4.350 -0.000 0.000 0.290 62 T C 1.026 175.735 174.700 0.016 0.000 1.019 62 T CA -0.422 61.691 62.100 0.022 0.000 1.031 62 T CB 0.625 69.502 68.868 0.015 0.000 1.001 62 T HN 0.733 nan 8.240 nan 0.000 0.531 63 D N 0.234 120.640 120.400 0.010 0.000 2.190 63 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 63 D C 1.726 178.022 176.300 -0.006 0.000 0.992 63 D CA 1.027 55.029 54.000 0.004 0.000 0.854 63 D CB 0.000 40.801 40.800 0.002 0.000 0.936 63 D HN 0.488 nan 8.370 nan 0.000 0.462 64 L N 0.846 122.065 121.223 -0.007 0.000 1.994 64 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 64 L C 2.617 179.474 176.870 -0.022 0.000 1.071 64 L CA 2.291 57.123 54.840 -0.014 0.000 0.745 64 L CB -0.958 41.094 42.059 -0.012 0.000 0.892 64 L HN 0.113 nan 8.230 nan 0.000 0.431 65 G N -0.666 108.125 108.800 -0.015 0.000 2.442 65 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 65 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 65 G C 1.510 176.386 174.900 -0.040 0.000 1.141 65 G CA 0.911 45.998 45.100 -0.020 0.000 0.763 65 G HN 0.295 nan 8.290 nan 0.000 0.554 66 L N 0.545 121.754 121.223 -0.023 0.000 2.017 66 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 66 L C 2.758 179.570 176.870 -0.096 0.000 1.073 66 L CA 1.584 56.399 54.840 -0.042 0.000 0.745 66 L CB -0.815 41.246 42.059 0.004 0.000 0.894 66 L HN 0.192 nan 8.230 nan 0.000 0.432 67 K N -0.970 119.392 120.400 -0.064 0.000 2.147 67 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 67 K C 2.070 178.620 176.600 -0.083 0.000 1.049 67 K CA 0.825 57.072 56.287 -0.066 0.000 0.936 67 K CB -0.163 32.313 32.500 -0.040 0.000 0.722 67 K HN 0.253 nan 8.250 nan 0.000 0.446 68 L N 0.744 121.916 121.223 -0.084 0.000 2.056 68 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 68 L C 2.165 178.952 176.870 -0.137 0.000 1.078 68 L CA 1.118 55.907 54.840 -0.085 0.000 0.749 68 L CB -0.223 41.796 42.059 -0.067 0.000 0.901 68 L HN 0.007 nan 8.230 nan 0.000 0.433 69 V N -0.508 119.271 119.914 -0.225 0.000 2.287 69 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 69 V C 2.857 178.684 176.094 -0.446 0.000 1.053 69 V CA 2.064 64.099 62.300 -0.442 0.000 1.027 69 V CB -0.289 31.086 31.823 -0.748 0.000 0.646 69 V HN 0.596 nan 8.190 nan 0.000 0.447 70 S N -0.516 114.998 115.700 -0.312 0.000 2.370 70 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 70 S C 1.721 176.276 174.600 -0.075 0.000 1.033 70 S CA 2.087 60.173 58.200 -0.190 0.000 1.011 70 S CB -0.462 62.668 63.200 -0.118 0.000 0.852 70 S HN 0.684 nan 8.310 nan 0.000 0.457 71 D N 1.629 121.993 120.400 -0.060 0.000 2.078 71 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 71 D C 2.092 178.416 176.300 0.039 0.000 0.990 71 D CA 1.339 55.335 54.000 -0.006 0.000 0.827 71 D CB -0.798 39.996 40.800 -0.011 0.000 0.975 71 D HN 0.388 nan 8.370 nan 0.000 0.451 72 L N -0.224 121.018 121.223 0.032 0.000 2.054 72 L HA -0.303 4.037 4.340 -0.000 0.000 0.220 72 L C 2.583 179.610 176.870 0.262 0.000 1.081 72 L CA 1.675 56.587 54.840 0.120 0.000 0.780 72 L CB -0.758 41.374 42.059 0.122 0.000 0.893 72 L HN 0.227 nan 8.230 nan 0.000 0.438 73 Y N -0.879 119.392 120.300 -0.048 0.000 2.206 73 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 73 Y C 2.939 178.866 175.900 0.045 0.000 1.123 73 Y CA 0.333 58.429 58.100 -0.007 0.000 1.142 73 Y CB -0.120 38.301 38.460 -0.065 0.000 1.006 73 Y HN 0.026 nan 8.280 nan 0.000 0.518 74 R N 0.678 121.279 120.500 0.169 0.000 2.136 74 R HA -0.279 4.061 4.340 -0.000 0.000 0.242 74 R C 2.316 178.667 176.300 0.086 0.000 1.131 74 R CA 2.166 58.324 56.100 0.095 0.000 0.937 74 R CB -0.340 29.995 30.300 0.058 0.000 0.863 74 R HN 0.246 nan 8.270 nan 0.000 0.435 75 K N -0.558 119.901 120.400 0.097 0.000 2.009 75 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 75 K C 2.132 178.791 176.600 0.099 0.000 1.049 75 K CA 2.083 58.422 56.287 0.088 0.000 0.929 75 K CB -0.246 32.305 32.500 0.086 0.000 0.714 75 K HN 0.274 nan 8.250 nan 0.000 0.440 76 H N 0.361 119.446 119.070 0.025 0.000 2.321 76 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 76 H C 2.019 177.338 175.328 -0.016 0.000 1.087 76 H CA 1.952 57.999 56.048 -0.002 0.000 1.319 76 H CB 0.257 29.988 29.762 -0.053 0.000 1.379 76 H HN 0.138 nan 8.280 nan 0.000 0.501 77 R N -0.178 120.365 120.500 0.073 0.000 2.073 77 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 77 R C 2.573 178.836 176.300 -0.062 0.000 1.120 77 R CA 1.172 57.270 56.100 -0.004 0.000 0.967 77 R CB -0.278 30.054 30.300 0.054 0.000 0.862 77 R HN 0.339 nan 8.270 nan 0.000 0.436 78 L N 0.750 121.954 121.223 -0.031 0.000 2.017 78 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 78 L C 2.447 179.290 176.870 -0.045 0.000 1.073 78 L CA 1.032 55.841 54.840 -0.053 0.000 0.745 78 L CB -0.442 41.587 42.059 -0.050 0.000 0.894 78 L HN 0.154 nan 8.230 nan 0.000 0.432 79 I N 0.112 120.665 120.570 -0.029 0.000 2.163 79 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 79 I C 2.472 178.564 176.117 -0.043 0.000 1.085 79 I CA 1.521 62.827 61.300 0.009 0.000 1.347 79 I CB -1.023 36.967 38.000 -0.016 0.000 1.044 79 I HN 0.363 nan 8.210 nan 0.000 0.408 80 E N 0.606 120.715 120.200 -0.150 0.000 2.033 80 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 80 E C 2.338 178.837 176.600 -0.169 0.000 1.011 80 E CA 1.954 58.243 56.400 -0.185 0.000 0.815 80 E CB 0.051 29.615 29.700 -0.226 0.000 0.755 80 E HN 0.219 nan 8.360 nan 0.000 0.451 81 V N 0.778 120.585 119.914 -0.179 0.000 2.332 81 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 81 V C 2.037 178.043 176.094 -0.147 0.000 1.055 81 V CA 2.014 64.159 62.300 -0.259 0.000 1.038 81 V CB -0.650 31.034 31.823 -0.231 0.000 0.651 81 V HN 0.353 nan 8.190 nan 0.000 0.450 82 F N 0.599 120.412 119.950 -0.228 0.000 2.075 82 F HA -0.181 4.346 4.527 0.000 0.000 0.297 82 F C 2.104 177.825 175.800 -0.130 0.000 1.113 82 F CA 1.758 59.614 58.000 -0.241 0.000 1.218 82 F CB -0.466 38.373 39.000 -0.267 0.000 0.984 82 F HN 0.020 nan 8.300 nan 0.000 0.472 83 L N 0.114 121.131 121.223 -0.344 0.000 2.013 83 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 83 L C 2.688 179.393 176.870 -0.276 0.000 1.073 83 L CA 1.847 56.338 54.840 -0.581 0.000 0.753 83 L CB -1.273 40.368 42.059 -0.696 0.000 0.890 83 L HN 0.374 nan 8.230 nan 0.000 0.432 84 V N -2.106 117.749 119.914 -0.098 0.000 2.379 84 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 84 V C 2.201 178.388 176.094 0.154 0.000 1.035 84 V CA 1.337 63.682 62.300 0.074 0.000 1.035 84 V CB -0.571 31.304 31.823 0.086 0.000 0.673 84 V HN 0.443 nan 8.190 nan 0.000 0.457 85 H N -1.452 117.599 119.070 -0.032 0.000 2.428 85 H HA -0.033 4.523 4.556 -0.000 0.000 0.296 85 H C 2.123 177.475 175.328 0.040 0.000 1.062 85 H CA 1.762 57.827 56.048 0.028 0.000 1.350 85 H CB 0.154 29.973 29.762 0.094 0.000 1.403 85 H HN 0.608 nan 8.280 nan 0.000 0.533 86 H N -0.640 118.362 119.070 -0.114 0.000 2.476 86 H HA 0.135 4.691 4.556 -0.000 0.000 0.292 86 H C 1.256 176.453 175.328 -0.219 0.000 1.019 86 H CA 0.339 56.264 56.048 -0.204 0.000 1.330 86 H CB 0.867 30.418 29.762 -0.353 0.000 1.451 86 H HN 0.177 nan 8.280 nan 0.000 0.535 87 L N 0.288 121.431 121.223 -0.134 0.000 3.014 87 L HA 0.254 4.594 4.340 -0.000 0.000 0.263 87 L C 0.907 177.859 176.870 0.137 0.000 1.207 87 L CA 0.043 54.877 54.840 -0.011 0.000 1.017 87 L CB 0.697 42.749 42.059 -0.011 0.000 1.360 87 L HN 0.287 nan 8.230 nan 0.000 0.560 88 G N 0.039 108.889 108.800 0.083 0.000 2.379 88 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.297 88 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.297 88 G C 0.051 175.028 174.900 0.128 0.000 1.004 88 G CA 0.235 45.383 45.100 0.080 0.000 0.921 88 G HN 0.277 nan 8.290 nan 0.000 0.511 89 Y N 0.686 120.970 120.300 -0.027 0.000 2.550 89 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 89 Y C 1.665 177.580 175.900 0.025 0.000 1.245 89 Y CA 0.471 58.567 58.100 -0.006 0.000 1.462 89 Y CB 0.630 39.081 38.460 -0.014 0.000 1.340 89 Y HN 0.375 nan 8.280 nan 0.000 0.604 90 T N -2.200 112.410 114.554 0.093 0.000 2.943 90 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 90 T C 1.132 175.935 174.700 0.172 0.000 1.015 90 T CA -0.472 61.691 62.100 0.104 0.000 1.042 90 T CB 1.381 70.279 68.868 0.051 0.000 1.055 90 T HN 0.646 nan 8.240 nan 0.000 0.500 91 T N 0.692 115.361 114.554 0.192 0.000 2.649 91 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 91 T C 1.620 176.525 174.700 0.342 0.000 1.036 91 T CA 2.223 64.485 62.100 0.271 0.000 1.157 91 T CB -0.474 68.538 68.868 0.241 0.000 0.861 91 T HN 0.850 nan 8.240 nan 0.000 0.445 92 E N 0.271 120.649 120.200 0.297 0.000 2.072 92 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 92 E C 2.163 178.823 176.600 0.100 0.000 0.985 92 E CA 1.050 57.588 56.400 0.229 0.000 0.801 92 E CB 0.003 29.816 29.700 0.188 0.000 0.750 92 E HN 0.594 nan 8.360 nan 0.000 0.452 93 E N 0.341 120.595 120.200 0.090 0.000 2.106 93 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 93 E C 2.202 178.924 176.600 0.205 0.000 0.984 93 E CA 0.841 57.266 56.400 0.042 0.000 0.806 93 E CB 0.002 29.595 29.700 -0.178 0.000 0.750 93 E HN 0.381 nan 8.360 nan 0.000 0.458 94 I N 0.590 121.324 120.570 0.272 0.000 2.315 94 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 94 I C 2.517 178.704 176.117 0.116 0.000 1.117 94 I CA 1.230 62.666 61.300 0.227 0.000 1.404 94 I CB -0.358 37.766 38.000 0.207 0.000 1.071 94 I HN 0.187 nan 8.210 nan 0.000 0.419 95 H N 1.449 120.496 119.070 -0.039 0.000 2.422 95 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 95 H C 1.885 177.096 175.328 -0.194 0.000 1.098 95 H CA 1.840 57.752 56.048 -0.228 0.000 1.315 95 H CB 0.088 29.371 29.762 -0.798 0.000 1.382 95 H HN 0.384 nan 8.280 nan 0.000 0.523 96 E N -0.857 119.242 120.200 -0.169 0.000 2.385 96 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 96 E C 1.375 177.911 176.600 -0.105 0.000 1.013 96 E CA 0.802 57.092 56.400 -0.183 0.000 0.866 96 E CB 0.445 30.092 29.700 -0.087 0.000 0.832 96 E HN 0.667 nan 8.360 nan 0.000 0.500 97 E N -0.133 120.055 120.200 -0.020 0.000 2.441 97 E HA 0.177 4.527 4.350 -0.000 0.000 0.207 97 E C 1.882 178.476 176.600 -0.010 0.000 0.803 97 E CA 0.432 56.846 56.400 0.023 0.000 1.240 97 E CB 0.185 29.984 29.700 0.166 0.000 1.233 97 E HN 0.104 nan 8.360 nan 0.000 0.590 98 A N 2.002 124.814 122.820 -0.013 0.000 1.927 98 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 98 A C 2.044 179.609 177.584 -0.032 0.000 1.185 98 A CA 1.895 53.903 52.037 -0.049 0.000 0.639 98 A CB -0.465 18.497 19.000 -0.065 0.000 0.820 98 A HN 0.207 nan 8.150 nan 0.000 0.451 99 E N -0.305 119.872 120.200 -0.038 0.000 2.072 99 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 99 E C 2.060 178.622 176.600 -0.063 0.000 0.985 99 E CA 1.655 58.040 56.400 -0.024 0.000 0.801 99 E CB -0.161 29.480 29.700 -0.099 0.000 0.750 99 E HN 0.596 nan 8.360 nan 0.000 0.452 100 V N -0.872 118.974 119.914 -0.114 0.000 2.759 100 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 100 V C 2.132 178.209 176.094 -0.029 0.000 1.080 100 V CA 0.931 63.164 62.300 -0.111 0.000 1.101 100 V CB -0.446 31.314 31.823 -0.104 0.000 0.698 100 V HN 0.085 nan 8.190 nan 0.000 0.477 101 L N 0.849 122.056 121.223 -0.028 0.000 2.109 101 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 101 L C 2.726 179.587 176.870 -0.015 0.000 1.086 101 L CA 1.874 56.683 54.840 -0.051 0.000 0.760 101 L CB -0.865 41.152 42.059 -0.070 0.000 0.910 101 L HN 0.375 nan 8.230 nan 0.000 0.437 102 E N -0.994 119.243 120.200 0.062 0.000 2.085 102 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 102 E C 1.671 178.342 176.600 0.118 0.000 0.994 102 E CA 1.253 57.719 56.400 0.109 0.000 0.801 102 E CB -0.311 29.505 29.700 0.193 0.000 0.743 102 E HN 0.653 nan 8.360 nan 0.000 0.453 103 H N -0.654 118.405 119.070 -0.019 0.000 2.556 103 H HA 0.073 4.629 4.556 0.000 0.000 0.268 103 H C 0.985 176.291 175.328 -0.036 0.000 0.996 103 H CA 0.539 56.576 56.048 -0.018 0.000 1.157 103 H CB 0.546 30.299 29.762 -0.015 0.000 1.355 103 H HN 0.096 nan 8.280 nan 0.000 0.597 104 T N -0.055 114.523 114.554 0.041 0.000 3.280 104 T HA 0.028 4.378 4.350 -0.000 0.000 0.256 104 T C 0.710 175.353 174.700 -0.095 0.000 0.995 104 T CA 0.217 62.298 62.100 -0.032 0.000 1.144 104 T CB 0.057 68.890 68.868 -0.057 0.000 1.140 104 T HN 0.156 nan 8.240 nan 0.000 0.423 105 V N 3.519 123.332 119.914 -0.170 0.000 2.788 105 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 105 V C 0.713 176.762 176.094 -0.076 0.000 1.069 105 V CA -0.952 61.189 62.300 -0.265 0.000 1.173 105 V CB 0.294 31.812 31.823 -0.508 0.000 0.925 105 V HN 0.553 nan 8.190 nan 0.000 0.492 106 S N 2.331 118.020 115.700 -0.019 0.000 2.641 106 S HA 0.087 4.557 4.470 -0.000 0.000 0.251 106 S C 0.628 175.293 174.600 0.108 0.000 1.332 106 S CA 0.636 58.873 58.200 0.061 0.000 0.968 106 S CB 0.545 63.811 63.200 0.110 0.000 0.987 106 S HN 0.858 nan 8.310 nan 0.000 0.587 107 D N -0.996 119.466 120.400 0.104 0.000 2.333 107 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 107 D C 1.576 177.955 176.300 0.133 0.000 0.984 107 D CA 0.801 54.861 54.000 0.100 0.000 0.873 107 D CB -0.463 40.375 40.800 0.063 0.000 0.935 107 D HN 0.796 nan 8.370 nan 0.000 0.521 108 H N -0.171 118.931 119.070 0.053 0.000 2.357 108 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 108 H C 1.780 177.131 175.328 0.038 0.000 1.082 108 H CA 1.306 57.375 56.048 0.035 0.000 1.342 108 H CB -0.436 29.347 29.762 0.036 0.000 1.389 108 H HN 0.077 nan 8.280 nan 0.000 0.511 109 F N 0.531 120.423 119.950 -0.098 0.000 2.046 109 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 109 F C 2.355 178.030 175.800 -0.208 0.000 1.123 109 F CA 1.998 59.881 58.000 -0.194 0.000 1.199 109 F CB -0.808 38.117 39.000 -0.125 0.000 0.972 109 F HN 0.058 nan 8.300 nan 0.000 0.474 110 V N 0.058 120.009 119.914 0.062 0.000 2.324 110 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 110 V C 2.276 178.285 176.094 -0.141 0.000 1.060 110 V CA 2.215 64.486 62.300 -0.048 0.000 1.042 110 V CB -0.884 30.974 31.823 0.058 0.000 0.650 110 V HN 0.280 nan 8.190 nan 0.000 0.450 111 E N -0.164 119.973 120.200 -0.105 0.000 2.268 111 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 111 E C 2.314 178.807 176.600 -0.179 0.000 0.995 111 E CA 0.811 57.159 56.400 -0.086 0.000 0.836 111 E CB -0.071 29.626 29.700 -0.005 0.000 0.763 111 E HN 0.392 nan 8.360 nan 0.000 0.491 112 R N -0.535 119.760 120.500 -0.342 0.000 2.128 112 R HA 0.142 4.482 4.340 -0.000 0.000 0.211 112 R C 2.358 178.387 176.300 -0.452 0.000 1.067 112 R CA 0.120 55.981 56.100 -0.398 0.000 1.010 112 R CB -0.948 29.029 30.300 -0.537 0.000 0.922 112 R HN 0.250 nan 8.270 nan 0.000 0.457 113 L N 1.481 122.341 121.223 -0.605 0.000 2.043 113 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 113 L C 1.806 178.421 176.870 -0.425 0.000 1.075 113 L CA 1.933 56.388 54.840 -0.642 0.000 0.752 113 L CB -0.332 41.287 42.059 -0.733 0.000 0.891 113 L HN 0.128 nan 8.230 nan 0.000 0.432 114 D N -0.765 119.440 120.400 -0.324 0.000 2.117 114 D HA -0.260 4.380 4.640 -0.000 0.000 0.197 114 D C 2.188 178.188 176.300 -0.500 0.000 0.987 114 D CA 1.206 55.047 54.000 -0.266 0.000 0.829 114 D CB 0.058 40.804 40.800 -0.090 0.000 0.961 114 D HN 0.283 nan 8.370 nan 0.000 0.460 115 Q N -0.721 118.790 119.800 -0.482 0.000 2.119 115 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 115 Q C 2.122 177.817 176.000 -0.509 0.000 0.972 115 Q CA 0.722 56.134 55.803 -0.652 0.000 0.847 115 Q CB -0.111 28.477 28.738 -0.250 0.000 0.903 115 Q HN 0.305 nan 8.270 nan 0.000 0.433 116 L N 0.448 121.453 121.223 -0.363 0.000 2.056 116 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 116 L C 1.752 178.509 176.870 -0.189 0.000 1.078 116 L CA 1.581 56.279 54.840 -0.237 0.000 0.749 116 L CB -0.315 41.593 42.059 -0.251 0.000 0.901 116 L HN 0.217 nan 8.230 nan 0.000 0.433 117 L N -0.421 120.642 121.223 -0.266 0.000 2.650 117 L HA 0.002 4.342 4.340 -0.000 0.000 0.235 117 L C 0.435 177.215 176.870 -0.150 0.000 1.149 117 L CA 0.418 55.159 54.840 -0.165 0.000 0.887 117 L CB -0.684 41.264 42.059 -0.186 0.000 1.021 117 L HN 0.358 nan 8.230 nan 0.000 0.441 118 D N 0.885 121.105 120.400 -0.300 0.000 2.699 118 D HA -0.265 4.375 4.640 -0.000 0.000 0.239 118 D C -0.426 175.783 176.300 -0.151 0.000 1.136 118 D CA 0.465 54.304 54.000 -0.269 0.000 0.668 118 D CB -0.975 39.803 40.800 -0.035 0.000 1.060 118 D HN 0.430 nan 8.370 nan 0.000 0.429 119 Y N -3.478 116.810 120.300 -0.019 0.000 2.982 119 Y HA -0.234 4.316 4.550 -0.000 0.000 0.192 119 Y C -1.510 174.384 175.900 -0.010 0.000 1.397 119 Y CA 0.232 58.319 58.100 -0.021 0.000 0.844 119 Y CB -1.736 36.713 38.460 -0.019 0.000 1.290 119 Y HN 0.162 nan 8.280 nan 0.000 0.408 120 P HA 0.111 nan 4.420 nan 0.000 0.276 120 P C 0.052 177.376 177.300 0.041 0.000 1.230 120 P CA -0.332 62.793 63.100 0.042 0.000 0.776 120 P CB 1.361 33.059 31.700 -0.003 0.000 0.888 121 K N 1.161 121.583 120.400 0.037 0.000 2.437 121 K HA 0.437 4.757 4.320 -0.000 0.000 0.198 121 K C 0.132 176.734 176.600 0.004 0.000 1.024 121 K CA 0.021 56.321 56.287 0.023 0.000 1.148 121 K CB 0.269 32.781 32.500 0.019 0.000 0.860 121 K HN 0.601 nan 8.250 nan 0.000 0.515 122 A N 0.277 123.096 122.820 -0.002 0.000 2.572 122 A HA 0.255 4.575 4.320 -0.000 0.000 0.303 122 A C -0.286 177.273 177.584 -0.042 0.000 1.059 122 A CA -1.273 50.757 52.037 -0.012 0.000 0.788 122 A CB -0.355 18.644 19.000 -0.002 0.000 1.282 122 A HN 0.302 nan 8.150 nan 0.000 0.397 123 C N 1.205 120.476 119.300 -0.048 0.000 2.553 123 C HA 0.715 5.175 4.460 -0.000 0.000 0.345 123 C C -0.841 174.057 174.990 -0.153 0.000 1.369 123 C CA -0.724 58.224 59.018 -0.117 0.000 2.447 123 C CB 0.160 27.856 27.740 -0.072 0.000 2.358 123 C HN 0.647 nan 8.230 nan 0.000 0.676 124 P HA -0.027 nan 4.420 nan 0.000 0.226 124 P C 0.521 177.706 177.300 -0.190 0.000 1.153 124 P CA 1.511 64.455 63.100 -0.259 0.000 0.777 124 P CB -0.410 31.087 31.700 -0.338 0.000 0.794 125 H N -1.521 117.562 119.070 0.022 0.000 2.555 125 H HA 0.328 4.884 4.556 -0.000 0.000 0.283 125 H C 1.567 176.914 175.328 0.032 0.000 1.037 125 H CA 0.314 56.383 56.048 0.036 0.000 1.169 125 H CB -0.454 29.335 29.762 0.046 0.000 1.375 125 H HN 0.126 nan 8.280 nan 0.000 0.582 126 G N 0.245 109.116 108.800 0.119 0.000 2.253 126 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 126 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 126 G C 0.958 175.896 174.900 0.063 0.000 0.998 126 G CA -0.061 45.116 45.100 0.130 0.000 0.621 126 G HN 0.703 nan 8.290 nan 0.000 0.524 127 G N 0.859 109.687 108.800 0.047 0.000 2.272 127 G HA2 0.517 4.477 3.960 -0.000 0.000 0.247 127 G HA3 0.517 4.477 3.960 -0.000 0.000 0.247 127 G C 0.520 175.429 174.900 0.014 0.000 1.272 127 G CA 1.421 46.532 45.100 0.019 0.000 0.921 127 G HN 1.343 nan 8.290 nan 0.000 0.495 128 T N 0.865 115.421 114.554 0.002 0.000 2.899 128 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 128 T C 0.214 174.937 174.700 0.037 0.000 1.004 128 T CA -0.693 61.404 62.100 -0.006 0.000 1.043 128 T CB 0.683 69.521 68.868 -0.050 0.000 1.013 128 T HN 0.301 nan 8.240 nan 0.000 0.518 129 I N 5.223 125.809 120.570 0.027 0.000 2.405 129 I HA 0.327 4.497 4.170 -0.000 0.000 0.280 129 I C -1.948 174.189 176.117 0.035 0.000 1.027 129 I CA -2.451 58.875 61.300 0.042 0.000 1.161 129 I CB 1.915 39.932 38.000 0.029 0.000 1.300 129 I HN 0.582 nan 8.210 nan 0.000 0.463 130 P HA 0.172 nan 4.420 nan 0.000 0.272 130 P C -0.174 177.138 177.300 0.019 0.000 1.223 130 P CA -0.293 62.818 63.100 0.018 0.000 0.784 130 P CB 1.018 32.722 31.700 0.007 0.000 0.923 131 A N 2.521 125.346 122.820 0.008 0.000 2.475 131 A HA 0.042 4.362 4.320 -0.000 0.000 0.239 131 A C 0.598 178.186 177.584 0.006 0.000 1.087 131 A CA -0.211 51.829 52.037 0.006 0.000 0.779 131 A CB -0.292 18.700 19.000 -0.014 0.000 1.036 131 A HN 0.614 nan 8.150 nan 0.000 0.506 132 K N 0.211 120.617 120.400 0.010 0.000 2.436 132 K HA 0.304 4.624 4.320 -0.000 0.000 0.282 132 K C 1.159 177.757 176.600 -0.003 0.000 1.044 132 K CA 1.048 57.340 56.287 0.007 0.000 1.028 132 K CB -0.372 32.136 32.500 0.014 0.000 0.919 132 K HN 1.614 nan 8.250 nan 0.000 0.474 133 G N 2.677 111.472 108.800 -0.008 0.000 2.205 133 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.261 133 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.261 133 G C 0.013 174.903 174.900 -0.017 0.000 0.980 133 G CA 0.386 45.478 45.100 -0.014 0.000 0.632 133 G HN 0.695 nan 8.290 nan 0.000 0.533 134 E N 0.629 120.820 120.200 -0.016 0.000 2.331 134 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 134 E C 0.221 176.807 176.600 -0.023 0.000 1.036 134 E CA -0.905 55.485 56.400 -0.016 0.000 0.864 134 E CB 0.313 30.005 29.700 -0.013 0.000 1.035 134 E HN 0.044 nan 8.360 nan 0.000 0.408 135 L N 3.920 125.131 121.223 -0.020 0.000 2.426 135 L HA 0.090 4.430 4.340 -0.000 0.000 0.271 135 L C 0.207 177.061 176.870 -0.025 0.000 1.169 135 L CA -0.035 54.789 54.840 -0.027 0.000 0.836 135 L CB 0.282 42.336 42.059 -0.009 0.000 1.112 135 L HN 0.576 nan 8.230 nan 0.000 0.465 136 L N 4.676 125.867 121.223 -0.054 0.000 2.462 136 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 136 L C -0.307 176.576 176.870 0.023 0.000 1.166 136 L CA 0.477 55.295 54.840 -0.036 0.000 0.880 136 L CB 0.493 42.473 42.059 -0.133 0.000 1.142 136 L HN 0.283 nan 8.230 nan 0.000 0.473 137 V N 5.519 125.450 119.914 0.027 0.000 2.385 137 V HA 0.309 4.429 4.120 -0.000 0.000 0.277 137 V C -0.148 175.959 176.094 0.022 0.000 1.012 137 V CA -0.957 61.364 62.300 0.036 0.000 0.832 137 V CB 0.938 32.773 31.823 0.019 0.000 1.028 137 V HN 0.689 nan 8.190 nan 0.000 0.436 138 E N 2.871 123.094 120.200 0.039 0.000 2.481 138 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 138 E C 0.839 177.403 176.600 -0.059 0.000 0.992 138 E CA 0.103 56.499 56.400 -0.007 0.000 0.938 138 E CB 1.421 31.119 29.700 -0.003 0.000 0.933 138 E HN 0.543 nan 8.360 nan 0.000 0.453 139 K N 1.906 122.204 120.400 -0.169 0.000 2.167 139 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 139 K C 0.011 176.469 176.600 -0.236 0.000 1.052 139 K CA 0.804 56.928 56.287 -0.272 0.000 0.956 139 K CB 0.255 32.457 32.500 -0.495 0.000 0.735 139 K HN 0.395 nan 8.250 nan 0.000 0.451 140 H N 0.526 119.582 119.070 -0.024 0.000 2.673 140 H HA 0.191 4.747 4.556 0.000 0.000 0.293 140 H C 0.148 175.486 175.328 0.017 0.000 1.065 140 H CA -0.425 55.621 56.048 -0.004 0.000 1.236 140 H CB 1.668 31.412 29.762 -0.030 0.000 1.389 140 H HN -0.083 nan 8.280 nan 0.000 0.481 141 K N 1.822 122.364 120.400 0.237 0.000 2.360 141 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 141 K C 0.656 177.439 176.600 0.305 0.000 1.049 141 K CA -0.154 56.295 56.287 0.269 0.000 1.049 141 K CB 0.933 33.525 32.500 0.152 0.000 0.881 141 K HN 0.349 nan 8.250 nan 0.000 0.542 142 L N 3.160 124.526 121.223 0.239 0.000 2.385 142 L HA 0.114 4.454 4.340 -0.000 0.000 0.285 142 L C -0.110 176.747 176.870 -0.022 0.000 1.125 142 L CA 0.629 55.527 54.840 0.097 0.000 0.890 142 L CB 0.001 42.117 42.059 0.094 0.000 1.251 142 L HN 0.014 nan 8.230 nan 0.000 0.445 143 T N 2.744 117.174 114.554 -0.208 0.000 2.849 143 T HA 0.129 4.479 4.350 -0.000 0.000 0.284 143 T C 1.107 175.538 174.700 -0.449 0.000 1.004 143 T CA -0.515 61.275 62.100 -0.516 0.000 1.021 143 T CB 1.093 69.569 68.868 -0.653 0.000 1.013 143 T HN 0.615 nan 8.240 nan 0.000 0.527 144 L N 2.884 123.768 121.223 -0.566 0.000 2.046 144 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 144 L C 2.521 178.966 176.870 -0.709 0.000 1.077 144 L CA 2.531 56.956 54.840 -0.693 0.000 0.747 144 L CB -0.919 40.692 42.059 -0.747 0.000 0.896 144 L HN 0.952 nan 8.230 nan 0.000 0.432 145 E N 0.011 119.810 120.200 -0.668 0.000 2.153 145 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 145 E C 1.463 177.920 176.600 -0.238 0.000 0.988 145 E CA 1.450 57.535 56.400 -0.525 0.000 0.811 145 E CB -0.527 28.916 29.700 -0.429 0.000 0.746 145 E HN 0.782 nan 8.360 nan 0.000 0.466 146 E N 0.805 120.870 120.200 -0.226 0.000 2.437 146 E HA 0.208 4.558 4.350 -0.000 0.000 0.189 146 E C -0.208 176.342 176.600 -0.083 0.000 1.054 146 E CA -0.010 56.323 56.400 -0.112 0.000 0.874 146 E CB 0.513 30.162 29.700 -0.086 0.000 1.011 146 E HN 0.270 nan 8.360 nan 0.000 0.474 147 A N 1.913 124.633 122.820 -0.167 0.000 2.410 147 A HA 0.131 4.451 4.320 -0.000 0.000 0.292 147 A C 0.901 178.542 177.584 0.095 0.000 1.232 147 A CA -0.372 51.582 52.037 -0.138 0.000 0.893 147 A CB 0.396 19.057 19.000 -0.565 0.000 1.131 147 A HN 0.164 nan 8.150 nan 0.000 0.530 148 K N 1.434 121.929 120.400 0.159 0.000 1.963 148 K HA -0.118 4.202 4.320 -0.000 0.000 0.216 148 K C 0.972 177.747 176.600 0.291 0.000 1.045 148 K CA 1.799 58.205 56.287 0.198 0.000 0.954 148 K CB -0.093 32.492 32.500 0.141 0.000 0.732 148 K HN 0.964 nan 8.250 nan 0.000 0.442 149 E N 1.534 121.919 120.200 0.309 0.000 2.319 149 E HA 0.134 4.484 4.350 -0.000 0.000 0.268 149 E C -1.050 175.825 176.600 0.459 0.000 1.050 149 E CA -0.770 55.806 56.400 0.293 0.000 0.878 149 E CB 1.073 30.889 29.700 0.193 0.000 1.066 149 E HN -0.082 nan 8.360 nan 0.000 0.406 150 K N 0.951 121.506 120.400 0.258 0.000 2.107 150 K HA 0.692 5.012 4.320 -0.000 0.000 0.251 150 K C 0.371 177.149 176.600 0.298 0.000 1.012 150 K CA 0.168 56.581 56.287 0.211 0.000 0.920 150 K CB 1.195 33.664 32.500 -0.051 0.000 1.033 150 K HN 0.893 nan 8.250 nan 0.000 0.478 151 G N 0.004 108.997 108.800 0.322 0.000 2.250 151 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.252 151 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.252 151 G C -1.665 173.413 174.900 0.296 0.000 1.325 151 G CA -0.893 44.341 45.100 0.223 0.000 1.091 151 G HN 0.539 nan 8.290 nan 0.000 0.476 152 D N 0.385 120.854 120.400 0.116 0.000 2.210 152 D HA 0.608 5.248 4.640 -0.000 0.000 0.249 152 D C -1.130 175.167 176.300 -0.006 0.000 1.078 152 D CA 0.677 54.738 54.000 0.101 0.000 0.875 152 D CB 1.328 42.145 40.800 0.028 0.000 1.175 152 D HN 0.289 nan 8.370 nan 0.000 0.440 153 Y N 1.033 121.359 120.300 0.043 0.000 2.396 153 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 153 Y C 0.270 176.164 175.900 -0.009 0.000 1.034 153 Y CA -0.725 57.381 58.100 0.011 0.000 1.057 153 Y CB 1.499 39.955 38.460 -0.006 0.000 1.220 153 Y HN 0.226 nan 8.280 nan 0.000 0.440 154 I N 4.869 125.499 120.570 0.099 0.000 2.452 154 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 154 I C -0.254 175.884 176.117 0.034 0.000 1.079 154 I CA -0.429 60.901 61.300 0.049 0.000 1.387 154 I CB 0.688 38.690 38.000 0.004 0.000 1.404 154 I HN 0.405 nan 8.210 nan 0.000 0.522 155 L N 8.508 129.744 121.223 0.022 0.000 2.536 155 L HA 0.184 4.524 4.340 -0.000 0.000 0.282 155 L C 0.993 177.844 176.870 -0.032 0.000 1.147 155 L CA 0.561 55.395 54.840 -0.009 0.000 0.936 155 L CB 0.636 42.695 42.059 0.001 0.000 1.279 155 L HN 0.699 nan 8.230 nan 0.000 0.461 156 A N 5.539 128.293 122.820 -0.110 0.000 1.984 156 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 156 A C 1.201 178.757 177.584 -0.046 0.000 1.173 156 A CA 0.439 52.344 52.037 -0.220 0.000 0.673 156 A CB 0.027 18.525 19.000 -0.838 0.000 0.830 156 A HN 0.695 nan 8.150 nan 0.000 0.453 157 R N -1.246 119.265 120.500 0.018 0.000 2.707 157 R HA 0.537 4.877 4.340 -0.000 0.000 0.272 157 R C -1.617 174.740 176.300 0.096 0.000 1.011 157 R CA -0.081 56.057 56.100 0.064 0.000 0.893 157 R CB 2.161 32.433 30.300 -0.046 0.000 1.233 157 R HN 0.412 nan 8.270 nan 0.000 0.464 158 V N -0.647 119.301 119.914 0.056 0.000 3.159 158 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 158 V C -1.091 174.984 176.094 -0.031 0.000 1.190 158 V CA -0.925 61.393 62.300 0.029 0.000 1.037 158 V CB 1.944 33.781 31.823 0.023 0.000 1.060 158 V HN 0.824 nan 8.190 nan 0.000 0.437 159 H N 1.537 120.646 119.070 0.064 0.000 2.615 159 H HA 0.381 4.937 4.556 -0.000 0.000 0.363 159 H C 0.466 175.733 175.328 -0.101 0.000 1.148 159 H CA 0.362 56.418 56.048 0.013 0.000 1.401 159 H CB 1.580 31.369 29.762 0.045 0.000 1.461 159 H HN 0.840 nan 8.280 nan 0.000 0.588 160 D N 0.831 121.266 120.400 0.059 0.000 2.117 160 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 160 D C 0.560 176.872 176.300 0.021 0.000 0.987 160 D CA 0.654 54.629 54.000 -0.041 0.000 0.829 160 D CB -0.129 40.785 40.800 0.189 0.000 0.961 160 D HN 0.515 nan 8.370 nan 0.000 0.460 161 N N 0.877 119.621 118.700 0.073 0.000 1.437 161 N HA -0.259 4.481 4.740 -0.000 0.000 0.365 161 N C 0.585 176.155 175.510 0.100 0.000 1.215 161 N CA 0.008 53.112 53.050 0.089 0.000 0.804 161 N CB -0.322 38.193 38.487 0.047 0.000 1.029 161 N HN 0.033 nan 8.380 nan 0.000 0.526 162 F N 3.595 123.554 119.950 0.015 0.000 2.269 162 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 162 F C 1.641 177.392 175.800 -0.082 0.000 1.082 162 F CA 1.472 59.441 58.000 -0.052 0.000 1.360 162 F CB 0.120 39.016 39.000 -0.174 0.000 1.041 162 F HN 0.511 nan 8.300 nan 0.000 0.512 163 D N 0.358 120.684 120.400 -0.123 0.000 2.123 163 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 163 D C 2.252 178.458 176.300 -0.156 0.000 0.976 163 D CA 1.379 55.263 54.000 -0.194 0.000 0.831 163 D CB -0.495 40.277 40.800 -0.047 0.000 0.974 163 D HN 0.406 nan 8.370 nan 0.000 0.469 164 L N 0.236 121.408 121.223 -0.084 0.000 2.093 164 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 164 L C 1.963 178.829 176.870 -0.007 0.000 1.085 164 L CA 1.175 55.992 54.840 -0.039 0.000 0.755 164 L CB -0.316 41.733 42.059 -0.017 0.000 0.904 164 L HN -0.075 nan 8.230 nan 0.000 0.435 165 L N -0.649 120.522 121.223 -0.088 0.000 2.109 165 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 165 L C 2.413 179.201 176.870 -0.136 0.000 1.086 165 L CA 2.079 56.862 54.840 -0.095 0.000 0.760 165 L CB -0.988 41.012 42.059 -0.098 0.000 0.910 165 L HN 0.307 nan 8.230 nan 0.000 0.437 166 T N -1.748 112.621 114.554 -0.307 0.000 2.708 166 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 166 T C 1.708 176.324 174.700 -0.140 0.000 1.037 166 T CA 1.846 63.752 62.100 -0.322 0.000 1.146 166 T CB -0.541 67.999 68.868 -0.548 0.000 0.865 166 T HN 0.396 nan 8.240 nan 0.000 0.435 167 Y N 1.796 121.982 120.300 -0.190 0.000 2.114 167 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 167 Y C 2.032 177.882 175.900 -0.084 0.000 1.165 167 Y CA 1.311 59.341 58.100 -0.117 0.000 1.148 167 Y CB -0.514 37.887 38.460 -0.098 0.000 0.972 167 Y HN 0.130 nan 8.280 nan 0.000 0.504 168 L N -0.068 121.178 121.223 0.039 0.000 1.994 168 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 168 L C 2.399 179.201 176.870 -0.114 0.000 1.071 168 L CA 1.986 56.805 54.840 -0.034 0.000 0.745 168 L CB -0.644 41.445 42.059 0.050 0.000 0.892 168 L HN 0.246 nan 8.230 nan 0.000 0.431 169 E N -0.262 119.889 120.200 -0.081 0.000 2.204 169 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 169 E C 1.699 178.236 176.600 -0.105 0.000 0.990 169 E CA 0.565 56.923 56.400 -0.068 0.000 0.821 169 E CB -0.015 29.662 29.700 -0.039 0.000 0.750 169 E HN 0.225 nan 8.360 nan 0.000 0.477 170 R N 0.573 120.975 120.500 -0.162 0.000 3.907 170 R HA 0.082 4.422 4.340 -0.000 0.000 0.241 170 R C -0.228 175.917 176.300 -0.259 0.000 1.784 170 R CA 0.466 56.456 56.100 -0.183 0.000 1.509 170 R CB -0.400 29.791 30.300 -0.181 0.000 1.275 170 R HN 0.092 nan 8.270 nan 0.000 0.642 171 N N -1.667 116.900 118.700 -0.221 0.000 1.893 171 N HA 0.026 4.766 4.740 -0.000 0.000 0.222 171 N C -0.258 175.178 175.510 -0.124 0.000 1.463 171 N CA 0.251 53.171 53.050 -0.217 0.000 0.739 171 N CB 1.011 39.272 38.487 -0.376 0.000 1.051 171 N HN 0.291 nan 8.380 nan 0.000 0.601 172 G N 1.700 110.444 108.800 -0.093 0.000 2.356 172 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.296 172 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.296 172 G C -0.346 174.535 174.900 -0.032 0.000 1.022 172 G CA 0.462 45.533 45.100 -0.048 0.000 0.961 172 G HN 0.234 nan 8.290 nan 0.000 0.510 173 L N -0.125 121.075 121.223 -0.039 0.000 2.264 173 L HA 0.614 4.954 4.340 -0.000 0.000 0.289 173 L C 0.368 177.245 176.870 0.011 0.000 1.044 173 L CA -0.348 54.488 54.840 -0.007 0.000 0.807 173 L CB 1.739 43.799 42.059 0.001 0.000 1.192 173 L HN 0.399 nan 8.230 nan 0.000 0.425 174 Q N 2.044 121.859 119.800 0.025 0.000 2.421 174 Q HA 0.506 4.846 4.340 -0.000 0.000 0.280 174 Q C -1.276 174.755 176.000 0.051 0.000 1.085 174 Q CA -0.864 54.966 55.803 0.045 0.000 0.807 174 Q CB 2.886 31.648 28.738 0.040 0.000 1.405 174 Q HN 0.370 nan 8.270 nan 0.000 0.419 175 V N 2.075 122.034 119.914 0.075 0.000 2.655 175 V HA 0.353 4.473 4.120 -0.000 0.000 0.300 175 V C 1.253 177.380 176.094 0.055 0.000 1.044 175 V CA 1.153 63.495 62.300 0.070 0.000 1.095 175 V CB 0.509 32.392 31.823 0.101 0.000 0.952 175 V HN 1.119 nan 8.190 nan 0.000 0.485 176 G N 3.277 112.101 108.800 0.040 0.000 2.175 176 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 176 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 176 G C 0.228 175.147 174.900 0.031 0.000 0.982 176 G CA 0.085 45.207 45.100 0.036 0.000 0.641 176 G HN 0.612 nan 8.290 nan 0.000 0.527 177 K N 1.036 121.455 120.400 0.031 0.000 2.154 177 K HA 0.472 4.792 4.320 -0.000 0.000 0.264 177 K C 0.276 176.897 176.600 0.036 0.000 1.008 177 K CA 0.098 56.404 56.287 0.031 0.000 0.937 177 K CB 0.574 33.091 32.500 0.028 0.000 1.002 177 K HN 0.161 nan 8.250 nan 0.000 0.469 178 T N 2.662 117.240 114.554 0.039 0.000 2.817 178 T HA 0.311 4.661 4.350 -0.000 0.000 0.293 178 T C -0.032 174.709 174.700 0.067 0.000 0.964 178 T CA -0.527 61.605 62.100 0.053 0.000 1.085 178 T CB 0.502 69.397 68.868 0.045 0.000 0.921 178 T HN 0.197 nan 8.240 nan 0.000 0.502 179 I N 2.825 123.455 120.570 0.100 0.000 2.465 179 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 179 I C 0.275 176.497 176.117 0.176 0.000 1.014 179 I CA -1.171 60.195 61.300 0.110 0.000 1.093 179 I CB 1.944 39.987 38.000 0.073 0.000 1.267 179 I HN 0.522 nan 8.210 nan 0.000 0.431 180 R N 5.080 125.677 120.500 0.162 0.000 2.229 180 R HA 0.292 4.632 4.340 -0.000 0.000 0.332 180 R C -0.952 175.509 176.300 0.269 0.000 0.989 180 R CA -0.614 55.608 56.100 0.203 0.000 0.842 180 R CB 1.078 31.457 30.300 0.132 0.000 1.119 180 R HN 0.295 nan 8.270 nan 0.000 0.456 181 F N 5.570 125.600 119.950 0.132 0.000 2.423 181 F HA 0.150 4.677 4.527 -0.000 0.000 0.356 181 F C 0.717 176.571 175.800 0.090 0.000 1.170 181 F CA -0.889 57.152 58.000 0.067 0.000 1.163 181 F CB 0.262 39.245 39.000 -0.028 0.000 1.318 181 F HN 0.524 nan 8.300 nan 0.000 0.569 182 L N 4.548 125.749 121.223 -0.037 0.000 2.217 182 L HA 0.189 4.529 4.340 -0.000 0.000 0.211 182 L C 1.245 177.870 176.870 -0.408 0.000 1.107 182 L CA 0.729 55.478 54.840 -0.152 0.000 0.783 182 L CB -1.036 41.000 42.059 -0.038 0.000 0.919 182 L HN 0.802 nan 8.230 nan 0.000 0.442 183 G N -1.686 106.635 108.800 -0.798 0.000 2.525 183 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.685 183 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.685 183 G C -1.004 173.709 174.900 -0.311 0.000 1.285 183 G CA -0.833 43.640 45.100 -1.045 0.000 0.849 183 G HN -0.021 nan 8.290 nan 0.000 0.653 184 Y N 0.939 121.064 120.300 -0.291 0.000 2.652 184 Y HA 0.305 4.855 4.550 -0.000 0.000 0.344 184 Y C 0.518 176.258 175.900 -0.267 0.000 1.254 184 Y CA 0.226 58.132 58.100 -0.323 0.000 1.480 184 Y CB 0.683 38.974 38.460 -0.283 0.000 1.345 184 Y HN 0.599 nan 8.280 nan 0.000 0.617 185 D N 3.205 123.286 120.400 -0.532 0.000 2.185 185 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 185 D C -0.288 175.473 176.300 -0.899 0.000 1.027 185 D CA -0.375 53.315 54.000 -0.517 0.000 0.861 185 D CB 1.778 42.428 40.800 -0.250 0.000 1.202 185 D HN 0.659 nan 8.370 nan 0.000 0.453 186 D N 1.853 121.952 120.400 -0.503 0.000 2.137 186 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 186 D C 1.296 177.480 176.300 -0.194 0.000 0.970 186 D CA 0.759 54.507 54.000 -0.420 0.000 0.837 186 D CB 0.067 40.762 40.800 -0.175 0.000 0.981 186 D HN 0.428 nan 8.370 nan 0.000 0.475 187 F N 0.010 119.868 119.950 -0.154 0.000 2.383 187 F HA 0.088 4.615 4.527 -0.000 0.000 0.287 187 F C 2.408 178.254 175.800 0.077 0.000 1.069 187 F CA 0.509 58.519 58.000 0.017 0.000 1.402 187 F CB -0.185 38.804 39.000 -0.020 0.000 1.116 187 F HN -0.224 nan 8.300 nan 0.000 0.549 188 S N -0.441 115.273 115.700 0.024 0.000 2.389 188 S HA -0.306 4.164 4.470 -0.000 0.000 0.231 188 S C 0.603 175.179 174.600 -0.041 0.000 1.052 188 S CA 1.903 60.077 58.200 -0.044 0.000 1.053 188 S CB -0.735 62.456 63.200 -0.015 0.000 0.886 188 S HN 0.646 nan 8.310 nan 0.000 0.456 189 H N -0.408 118.493 119.070 -0.281 0.000 2.819 189 H HA -0.110 4.446 4.556 -0.000 0.000 0.315 189 H C -0.778 174.585 175.328 0.059 0.000 1.242 189 H CA 0.820 56.796 56.048 -0.121 0.000 1.157 189 H CB -1.691 28.013 29.762 -0.095 0.000 1.451 189 H HN 0.311 nan 8.280 nan 0.000 0.430 190 L N 0.960 122.220 121.223 0.063 0.000 2.422 190 L HA 0.364 4.704 4.340 -0.000 0.000 0.264 190 L C -0.361 176.552 176.870 0.072 0.000 0.984 190 L CA -0.786 54.126 54.840 0.120 0.000 0.819 190 L CB 2.175 44.283 42.059 0.081 0.000 1.330 190 L HN 0.051 nan 8.230 nan 0.000 0.410 191 Y N 0.593 121.035 120.300 0.238 0.000 2.330 191 Y HA 0.302 4.852 4.550 -0.000 0.000 0.336 191 Y C 0.532 176.554 175.900 0.204 0.000 1.036 191 Y CA -0.335 57.928 58.100 0.272 0.000 1.125 191 Y CB 2.000 40.575 38.460 0.191 0.000 1.194 191 Y HN 0.398 nan 8.280 nan 0.000 0.469 192 S N 4.793 120.682 115.700 0.315 0.000 2.457 192 S HA 0.586 5.056 4.470 -0.000 0.000 0.289 192 S C -0.642 174.102 174.600 0.241 0.000 1.163 192 S CA -0.664 57.651 58.200 0.193 0.000 1.078 192 S CB 0.195 63.439 63.200 0.074 0.000 0.987 192 S HN 0.446 nan 8.310 nan 0.000 0.482 193 L N 2.909 124.244 121.223 0.186 0.000 2.385 193 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 193 L C -0.032 176.903 176.870 0.110 0.000 0.990 193 L CA -0.480 54.461 54.840 0.169 0.000 0.821 193 L CB 1.963 44.104 42.059 0.135 0.000 1.279 193 L HN 0.560 nan 8.230 nan 0.000 0.412 194 E N 2.827 123.089 120.200 0.103 0.000 2.115 194 E HA 0.427 4.777 4.350 -0.000 0.000 0.282 194 E C -1.471 175.170 176.600 0.068 0.000 0.987 194 E CA -0.402 56.041 56.400 0.073 0.000 0.797 194 E CB 1.960 31.699 29.700 0.065 0.000 1.086 194 E HN 0.328 nan 8.360 nan 0.000 0.397 195 V N 5.775 125.718 119.914 0.049 0.000 2.462 195 V HA 0.244 4.364 4.120 -0.000 0.000 0.288 195 V C -1.184 174.925 176.094 0.025 0.000 1.020 195 V CA -0.369 61.955 62.300 0.039 0.000 0.857 195 V CB 1.265 33.107 31.823 0.032 0.000 1.013 195 V HN 0.927 nan 8.190 nan 0.000 0.431 196 D N 4.768 125.183 120.400 0.026 0.000 2.809 196 D HA -0.154 4.486 4.640 -0.000 0.000 0.234 196 D C 1.114 177.425 176.300 0.018 0.000 1.111 196 D CA 1.453 55.464 54.000 0.018 0.000 0.726 196 D CB -1.229 39.577 40.800 0.010 0.000 1.089 196 D HN 1.728 nan 8.370 nan 0.000 0.436 197 G N 0.336 109.151 108.800 0.024 0.000 2.233 197 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.270 197 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.270 197 G C 0.189 175.102 174.900 0.021 0.000 1.011 197 G CA 1.177 46.291 45.100 0.023 0.000 0.762 197 G HN 0.558 nan 8.290 nan 0.000 0.511 198 Q N -0.450 119.363 119.800 0.022 0.000 2.340 198 Q HA 0.565 4.905 4.340 -0.000 0.000 0.268 198 Q C -0.009 176.007 176.000 0.028 0.000 1.031 198 Q CA -0.700 55.114 55.803 0.019 0.000 0.804 198 Q CB 1.178 29.922 28.738 0.010 0.000 1.286 198 Q HN 0.459 nan 8.270 nan 0.000 0.448 199 E N 2.866 123.083 120.200 0.029 0.000 2.373 199 E HA 0.496 4.846 4.350 -0.000 0.000 0.263 199 E C -1.088 175.537 176.600 0.042 0.000 1.073 199 E CA -0.246 56.178 56.400 0.040 0.000 0.894 199 E CB 0.831 30.553 29.700 0.037 0.000 1.008 199 E HN 0.579 nan 8.360 nan 0.000 0.420 200 I N 1.972 122.580 120.570 0.062 0.000 2.775 200 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 200 I C -1.482 174.698 176.117 0.105 0.000 1.287 200 I CA -0.710 60.632 61.300 0.069 0.000 1.029 200 I CB 1.990 40.025 38.000 0.058 0.000 1.282 200 I HN 0.463 nan 8.210 nan 0.000 0.426 201 Q N 7.221 127.090 119.800 0.114 0.000 2.333 201 Q HA 0.565 4.905 4.340 -0.000 0.000 0.265 201 Q C -1.279 174.828 176.000 0.178 0.000 0.989 201 Q CA -0.565 55.324 55.803 0.142 0.000 0.842 201 Q CB 2.525 31.330 28.738 0.111 0.000 1.262 201 Q HN 0.515 nan 8.270 nan 0.000 0.451 202 L N 1.335 122.687 121.223 0.215 0.000 2.317 202 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 202 L C 0.358 177.363 176.870 0.225 0.000 1.024 202 L CA -0.945 54.008 54.840 0.189 0.000 0.810 202 L CB 1.649 43.782 42.059 0.124 0.000 1.240 202 L HN 0.613 nan 8.230 nan 0.000 0.427 203 A N 2.219 125.112 122.820 0.122 0.000 2.296 203 A HA 0.225 4.545 4.320 -0.000 0.000 0.264 203 A C 0.908 178.580 177.584 0.147 0.000 1.097 203 A CA -0.086 52.036 52.037 0.141 0.000 0.811 203 A CB 0.465 19.494 19.000 0.048 0.000 1.072 203 A HN 0.904 nan 8.150 nan 0.000 0.495 204 Q N 0.176 120.091 119.800 0.192 0.000 2.096 204 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 204 Q C -0.591 175.390 176.000 -0.032 0.000 0.982 204 Q CA 1.961 57.844 55.803 0.133 0.000 0.850 204 Q CB -0.839 28.004 28.738 0.175 0.000 0.901 204 Q HN 0.688 nan 8.270 nan 0.000 0.422 205 P HA -0.151 nan 4.420 nan 0.000 0.218 205 P C 0.914 178.136 177.300 -0.130 0.000 1.148 205 P CA 1.249 64.304 63.100 -0.075 0.000 0.822 205 P CB 0.059 31.719 31.700 -0.066 0.000 0.784 206 I N 0.164 120.628 120.570 -0.176 0.000 2.585 206 I HA -0.022 4.148 4.170 -0.000 0.000 0.254 206 I C 2.683 178.644 176.117 -0.259 0.000 1.129 206 I CA 0.910 62.068 61.300 -0.237 0.000 1.455 206 I CB -1.135 36.651 38.000 -0.358 0.000 1.111 206 I HN -0.149 nan 8.210 nan 0.000 0.433 207 A N -0.147 122.473 122.820 -0.332 0.000 1.948 207 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 207 A C 2.308 179.598 177.584 -0.490 0.000 1.177 207 A CA 1.966 53.665 52.037 -0.564 0.000 0.636 207 A CB -0.814 17.507 19.000 -1.131 0.000 0.815 207 A HN 0.507 nan 8.150 nan 0.000 0.449 208 Q N -1.181 118.405 119.800 -0.357 0.000 2.248 208 Q HA -0.260 4.080 4.340 -0.000 0.000 0.208 208 Q C 1.913 177.729 176.000 -0.306 0.000 0.984 208 Q CA 1.933 57.562 55.803 -0.290 0.000 0.875 208 Q CB -0.062 28.582 28.738 -0.156 0.000 0.910 208 Q HN 0.838 nan 8.270 nan 0.000 0.433 209 Q N -0.865 118.787 119.800 -0.245 0.000 2.378 209 Q HA 0.224 4.564 4.340 -0.000 0.000 0.216 209 Q C -0.190 175.645 176.000 -0.274 0.000 0.892 209 Q CA -0.201 55.512 55.803 -0.151 0.000 0.931 209 Q CB 0.852 29.651 28.738 0.100 0.000 1.086 209 Q HN 0.282 nan 8.270 nan 0.000 0.528 210 I N 1.756 122.141 120.570 -0.309 0.000 2.496 210 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 210 I C -0.812 175.083 176.117 -0.370 0.000 1.080 210 I CA -0.270 60.896 61.300 -0.222 0.000 1.404 210 I CB 0.356 38.218 38.000 -0.230 0.000 1.403 210 I HN 0.020 nan 8.210 nan 0.000 0.539 211 Y N 5.511 125.696 120.300 -0.191 0.000 2.360 211 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 211 Y C 0.240 176.040 175.900 -0.167 0.000 1.039 211 Y CA -0.863 57.139 58.100 -0.164 0.000 1.109 211 Y CB 1.619 40.019 38.460 -0.099 0.000 1.201 211 Y HN 0.308 nan 8.280 nan 0.000 0.458 212 V N -0.682 119.209 119.914 -0.039 0.000 3.141 212 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 212 V C -1.225 174.909 176.094 0.066 0.000 1.157 212 V CA -1.067 61.218 62.300 -0.026 0.000 1.041 212 V CB 2.385 34.130 31.823 -0.129 0.000 1.071 212 V HN 0.680 nan 8.190 nan 0.000 0.441 213 E N 0.549 120.840 120.200 0.152 0.000 2.313 213 E HA 0.315 4.665 4.350 -0.000 0.000 0.280 213 E C -1.120 175.487 176.600 0.011 0.000 0.898 213 E CA -0.415 56.038 56.400 0.089 0.000 0.803 213 E CB 1.802 31.483 29.700 -0.032 0.000 1.286 213 E HN 0.813 nan 8.360 nan 0.000 0.401 214 K N 5.087 125.383 120.400 -0.172 0.000 2.419 214 K HA 0.146 4.466 4.320 -0.000 0.000 0.282 214 K C 0.118 176.532 176.600 -0.309 0.000 1.056 214 K CA 0.005 55.904 56.287 -0.646 0.000 1.035 214 K CB 0.289 32.381 32.500 -0.680 0.000 0.921 214 K HN 0.646 nan 8.250 nan 0.000 0.472 215 I N 0.000 120.408 120.570 -0.270 0.000 2.984 215 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 215 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 215 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494