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 1jr3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 R N -0.040 120.247 120.500 -0.355 0.000 2.515 2 R HA 0.321 4.661 4.340 -0.000 0.000 0.291 2 R C -1.296 174.545 176.300 -0.765 0.000 1.046 2 R CA -0.389 55.457 56.100 -0.423 0.000 0.914 2 R CB 1.701 31.833 30.300 -0.280 0.000 1.191 2 R HN 0.413 nan 8.270 nan 0.000 0.435 3 W N 5.148 126.083 121.300 -0.609 0.000 2.605 3 W HA 0.127 4.787 4.660 -0.000 0.000 0.327 3 W C -0.518 175.626 176.519 -0.624 0.000 1.332 3 W CA 0.262 57.245 57.345 -0.605 0.000 1.403 3 W CB 0.053 29.270 29.460 -0.406 0.000 1.452 3 W HN 0.416 nan 8.180 nan 0.000 0.503 4 Y N 7.367 127.029 120.300 -1.063 0.000 2.316 4 Y HA 0.199 4.749 4.550 -0.000 0.000 0.324 4 Y C -0.600 174.233 175.900 -1.779 0.000 1.267 4 Y CA -2.629 54.507 58.100 -1.606 0.000 1.311 4 Y CB -0.190 36.714 38.460 -2.594 0.000 1.267 4 Y HN 0.312 nan 8.280 nan 0.000 0.516 5 P HA -0.152 nan 4.420 nan 0.000 0.219 5 P C 0.847 177.816 177.300 -0.552 0.000 1.150 5 P CA 1.795 64.458 63.100 -0.729 0.000 0.814 5 P CB -0.103 31.417 31.700 -0.299 0.000 0.787 6 W N -0.015 121.039 121.300 -0.410 0.000 2.595 6 W HA 0.144 4.804 4.660 -0.000 0.000 0.257 6 W C 1.614 177.961 176.519 -0.288 0.000 1.267 6 W CA 0.030 57.207 57.345 -0.280 0.000 1.300 6 W CB -1.826 27.478 29.460 -0.259 0.000 1.120 6 W HN -0.245 nan 8.180 nan 0.000 0.618 7 L N 1.896 122.732 121.223 -0.645 0.000 2.551 7 L HA -0.018 4.322 4.340 -0.000 0.000 0.228 7 L C 2.840 179.573 176.870 -0.228 0.000 1.153 7 L CA 1.059 55.628 54.840 -0.451 0.000 0.851 7 L CB -0.629 40.920 42.059 -0.850 0.000 0.959 7 L HN 0.209 nan 8.230 nan 0.000 0.451 8 R N 0.291 120.622 120.500 -0.282 0.000 2.055 8 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 8 R C -0.600 175.797 176.300 0.160 0.000 1.143 8 R CA 0.640 56.767 56.100 0.045 0.000 0.945 8 R CB -2.235 28.087 30.300 0.035 0.000 0.841 8 R HN 0.118 nan 8.270 nan 0.000 0.429 9 P HA -0.155 nan 4.420 nan 0.000 0.217 9 P C 0.143 177.519 177.300 0.126 0.000 1.151 9 P CA 1.806 64.967 63.100 0.102 0.000 0.849 9 P CB -0.091 31.654 31.700 0.077 0.000 0.787 10 D N -1.793 118.699 120.400 0.152 0.000 2.123 10 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 10 D C 1.564 177.951 176.300 0.144 0.000 0.976 10 D CA 0.778 54.897 54.000 0.198 0.000 0.831 10 D CB -1.159 39.798 40.800 0.261 0.000 0.974 10 D HN 0.127 nan 8.370 nan 0.000 0.469 11 F N 1.614 121.580 119.950 0.026 0.000 2.269 11 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 11 F C 2.050 177.825 175.800 -0.042 0.000 1.082 11 F CA 1.158 59.157 58.000 -0.003 0.000 1.360 11 F CB 0.108 39.198 39.000 0.151 0.000 1.041 11 F HN -0.085 nan 8.300 nan 0.000 0.512 12 E N 0.872 121.189 120.200 0.195 0.000 2.015 12 E HA -0.303 4.047 4.350 -0.000 0.000 0.191 12 E C 2.155 178.717 176.600 -0.064 0.000 0.991 12 E CA 1.714 58.178 56.400 0.107 0.000 0.802 12 E CB -0.185 29.595 29.700 0.133 0.000 0.759 12 E HN 0.519 nan 8.360 nan 0.000 0.447 13 K N 0.395 120.768 120.400 -0.044 0.000 2.283 13 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 13 K C 1.925 178.397 176.600 -0.213 0.000 1.048 13 K CA 1.095 57.335 56.287 -0.079 0.000 0.948 13 K CB -0.172 32.325 32.500 -0.005 0.000 0.742 13 K HN 0.192 nan 8.250 nan 0.000 0.458 14 L N 0.408 121.431 121.223 -0.334 0.000 2.395 14 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 14 L C 1.931 178.187 176.870 -1.022 0.000 1.130 14 L CA 0.228 54.703 54.840 -0.610 0.000 0.826 14 L CB 0.074 41.796 42.059 -0.562 0.000 0.941 14 L HN 0.096 nan 8.230 nan 0.000 0.451 15 V N -0.704 118.699 119.914 -0.851 0.000 2.949 15 V HA 0.058 4.178 4.120 -0.000 0.000 0.245 15 V C 2.426 178.203 176.094 -0.528 0.000 1.086 15 V CA 1.114 62.860 62.300 -0.924 0.000 1.097 15 V CB 0.414 31.535 31.823 -1.171 0.000 0.762 15 V HN 0.368 nan 8.190 nan 0.000 0.470 16 A N 0.480 123.087 122.820 -0.355 0.000 2.178 16 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 16 A C 2.338 179.855 177.584 -0.111 0.000 1.157 16 A CA 2.014 53.949 52.037 -0.170 0.000 0.689 16 A CB -0.342 18.605 19.000 -0.089 0.000 0.787 16 A HN 0.686 nan 8.150 nan 0.000 0.465 17 S N -2.581 113.015 115.700 -0.173 0.000 2.497 17 S HA 0.079 4.549 4.470 -0.000 0.000 0.221 17 S C 1.452 176.139 174.600 0.145 0.000 1.037 17 S CA 0.098 58.283 58.200 -0.025 0.000 0.920 17 S CB -0.474 62.706 63.200 -0.034 0.000 0.800 17 S HN 0.416 nan 8.310 nan 0.000 0.505 18 Y N 1.989 122.225 120.300 -0.106 0.000 2.546 18 Y HA 0.363 4.913 4.550 -0.000 0.000 0.287 18 Y C 2.413 178.335 175.900 0.035 0.000 1.158 18 Y CA -0.199 57.836 58.100 -0.109 0.000 1.307 18 Y CB -0.582 37.716 38.460 -0.269 0.000 1.036 18 Y HN 0.496 nan 8.280 nan 0.000 0.532 19 Q N -0.725 119.175 119.800 0.165 0.000 2.390 19 Q HA 0.192 4.532 4.340 -0.000 0.000 0.216 19 Q C 1.756 177.820 176.000 0.106 0.000 0.916 19 Q CA 0.639 56.526 55.803 0.140 0.000 0.911 19 Q CB 0.227 29.006 28.738 0.068 0.000 1.035 19 Q HN 0.237 nan 8.270 nan 0.000 0.541 20 A N -0.660 122.216 122.820 0.092 0.000 2.345 20 A HA 0.419 4.739 4.320 -0.000 0.000 0.225 20 A C 1.304 178.955 177.584 0.112 0.000 1.243 20 A CA 0.752 52.840 52.037 0.085 0.000 0.875 20 A CB -0.083 18.953 19.000 0.060 0.000 0.929 20 A HN 0.570 nan 8.150 nan 0.000 0.502 21 G N 0.130 109.027 108.800 0.162 0.000 2.284 21 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.247 21 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.247 21 G C 1.072 176.105 174.900 0.222 0.000 1.012 21 G CA 0.336 45.550 45.100 0.190 0.000 0.618 21 G HN 0.447 nan 8.290 nan 0.000 0.521 22 R N 1.787 122.403 120.500 0.193 0.000 2.377 22 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 22 R C 1.584 178.061 176.300 0.296 0.000 1.075 22 R CA 0.502 56.720 56.100 0.195 0.000 1.035 22 R CB -1.178 29.205 30.300 0.138 0.000 0.857 22 R HN 0.769 nan 8.270 nan 0.000 0.475 23 G N 0.949 110.016 108.800 0.445 0.000 2.305 23 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.243 23 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.243 23 G C -0.936 174.410 174.900 0.742 0.000 1.288 23 G CA -0.093 45.438 45.100 0.719 0.000 0.901 23 G HN 0.341 nan 8.290 nan 0.000 0.516 24 H N 1.853 121.289 119.070 0.611 0.000 2.705 24 H HA 0.177 4.733 4.556 -0.000 0.000 0.291 24 H C 1.860 177.417 175.328 0.382 0.000 1.085 24 H CA -0.768 55.507 56.048 0.380 0.000 1.357 24 H CB 0.520 30.390 29.762 0.179 0.000 1.419 24 H HN 0.741 nan 8.280 nan 0.000 0.462 25 H N 2.686 121.866 119.070 0.184 0.000 2.539 25 H HA -0.054 4.502 4.556 -0.000 0.000 0.292 25 H C -0.226 175.208 175.328 0.178 0.000 1.069 25 H CA 0.782 56.838 56.048 0.014 0.000 1.244 25 H CB -0.208 29.361 29.762 -0.322 0.000 1.365 25 H HN 0.413 nan 8.280 nan 0.000 0.575 26 A N 1.013 123.907 122.820 0.125 0.000 2.414 26 A HA 0.525 4.845 4.320 -0.000 0.000 0.286 26 A C -1.478 176.185 177.584 0.132 0.000 1.073 26 A CA -0.728 51.376 52.037 0.112 0.000 0.727 26 A CB 1.518 20.497 19.000 -0.035 0.000 1.215 26 A HN 0.185 nan 8.150 nan 0.000 0.430 27 L N 2.886 124.220 121.223 0.184 0.000 2.376 27 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 27 L C -1.378 175.659 176.870 0.278 0.000 0.987 27 L CA -0.658 54.331 54.840 0.249 0.000 0.828 27 L CB 1.726 44.062 42.059 0.461 0.000 1.249 27 L HN 0.679 nan 8.230 nan 0.000 0.409 28 L N 6.251 127.589 121.223 0.193 0.000 2.298 28 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 28 L C -1.165 175.828 176.870 0.204 0.000 1.013 28 L CA 0.032 54.988 54.840 0.193 0.000 0.824 28 L CB 1.060 43.197 42.059 0.129 0.000 1.221 28 L HN 0.521 nan 8.230 nan 0.000 0.418 29 I N 4.663 125.364 120.570 0.218 0.000 2.354 29 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 29 I C -0.181 176.061 176.117 0.208 0.000 0.989 29 I CA -0.055 61.369 61.300 0.205 0.000 1.188 29 I CB 1.782 39.869 38.000 0.146 0.000 1.342 29 I HN 0.703 nan 8.210 nan 0.000 0.457 30 Q N 6.452 126.393 119.800 0.234 0.000 2.293 30 Q HA 0.917 5.257 4.340 -0.000 0.000 0.261 30 Q C -1.312 174.841 176.000 0.255 0.000 0.960 30 Q CA -0.756 55.183 55.803 0.227 0.000 0.882 30 Q CB 2.171 31.038 28.738 0.215 0.000 1.275 30 Q HN 0.733 nan 8.270 nan 0.000 0.445 31 A N 3.343 126.284 122.820 0.202 0.000 2.605 31 A HA 0.469 4.789 4.320 -0.000 0.000 0.294 31 A C -1.077 176.591 177.584 0.139 0.000 1.062 31 A CA -0.942 51.198 52.037 0.171 0.000 0.682 31 A CB 1.029 20.108 19.000 0.131 0.000 1.278 31 A HN 0.792 nan 8.150 nan 0.000 0.410 32 L N 2.195 123.484 121.223 0.111 0.000 2.479 32 L HA 0.263 4.603 4.340 -0.000 0.000 0.270 32 L C -1.544 175.376 176.870 0.083 0.000 1.236 32 L CA -1.298 53.591 54.840 0.082 0.000 0.823 32 L CB 0.178 42.264 42.059 0.045 0.000 1.098 32 L HN 0.550 nan 8.230 nan 0.000 0.500 33 P HA -0.009 nan 4.420 nan 0.000 0.270 33 P C 0.362 177.720 177.300 0.097 0.000 1.223 33 P CA 0.178 63.334 63.100 0.094 0.000 0.785 33 P CB 0.476 32.224 31.700 0.080 0.000 0.923 34 G N 2.053 110.936 108.800 0.138 0.000 2.390 34 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.299 34 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.299 34 G C 0.631 175.613 174.900 0.136 0.000 1.002 34 G CA 0.063 45.263 45.100 0.165 0.000 0.979 34 G HN 0.479 nan 8.290 nan 0.000 0.513 35 M N -0.302 119.404 119.600 0.176 0.000 2.356 35 M HA 0.284 4.764 4.480 -0.000 0.000 0.262 35 M C 1.722 178.310 176.300 0.480 0.000 1.097 35 M CA 1.017 56.418 55.300 0.169 0.000 0.991 35 M CB -0.345 32.290 32.600 0.058 0.000 1.450 35 M HN 1.407 nan 8.290 nan 0.000 0.495 36 G N 1.286 110.383 108.800 0.495 0.000 2.132 36 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.228 36 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.228 36 G C 0.588 175.619 174.900 0.218 0.000 1.000 36 G CA 0.614 45.992 45.100 0.463 0.000 0.693 36 G HN 0.416 nan 8.290 nan 0.000 0.515 37 D N 0.328 120.856 120.400 0.214 0.000 2.123 37 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 37 D C 1.816 178.195 176.300 0.131 0.000 0.992 37 D CA 1.586 55.684 54.000 0.164 0.000 0.833 37 D CB -0.065 40.851 40.800 0.193 0.000 0.954 37 D HN 0.343 nan 8.370 nan 0.000 0.455 38 D N -0.231 120.267 120.400 0.164 0.000 2.120 38 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 38 D C 1.888 178.171 176.300 -0.027 0.000 0.994 38 D CA 2.198 56.284 54.000 0.143 0.000 0.838 38 D CB -0.630 40.259 40.800 0.148 0.000 0.976 38 D HN 0.214 nan 8.370 nan 0.000 0.447 39 A N -0.098 122.697 122.820 -0.042 0.000 2.019 39 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 39 A C 2.201 179.817 177.584 0.052 0.000 1.164 39 A CA 1.186 53.195 52.037 -0.047 0.000 0.644 39 A CB -0.636 18.302 19.000 -0.103 0.000 0.805 39 A HN 0.371 nan 8.150 nan 0.000 0.449 40 L N -0.171 121.064 121.223 0.019 0.000 2.072 40 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 40 L C 2.111 178.904 176.870 -0.129 0.000 1.079 40 L CA 1.433 56.301 54.840 0.047 0.000 0.752 40 L CB -0.368 41.699 42.059 0.012 0.000 0.906 40 L HN 0.327 nan 8.230 nan 0.000 0.436 41 I N -1.150 119.223 120.570 -0.329 0.000 2.142 41 I HA -0.338 3.832 4.170 -0.000 0.000 0.240 41 I C 2.509 178.309 176.117 -0.529 0.000 1.078 41 I CA 1.722 62.617 61.300 -0.675 0.000 1.343 41 I CB -1.520 35.821 38.000 -1.099 0.000 1.046 41 I HN 0.326 nan 8.210 nan 0.000 0.405 42 Y N 1.998 121.980 120.300 -0.531 0.000 2.128 42 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 42 Y C 2.679 178.478 175.900 -0.167 0.000 1.154 42 Y CA 2.324 60.247 58.100 -0.294 0.000 1.149 42 Y CB -0.212 38.098 38.460 -0.250 0.000 0.976 42 Y HN 0.144 nan 8.280 nan 0.000 0.505 43 A N -0.065 122.826 122.820 0.118 0.000 1.972 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 43 A C 2.276 180.005 177.584 0.241 0.000 1.169 43 A CA 1.741 53.837 52.037 0.099 0.000 0.635 43 A CB -1.002 18.001 19.000 0.006 0.000 0.810 43 A HN 0.596 nan 8.150 nan 0.000 0.446 44 L N 0.096 121.367 121.223 0.080 0.000 2.072 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 44 L C 3.012 179.882 176.870 -0.001 0.000 1.079 44 L CA 1.474 56.272 54.840 -0.071 0.000 0.752 44 L CB -0.323 41.521 42.059 -0.358 0.000 0.906 44 L HN 0.600 nan 8.230 nan 0.000 0.436 45 S N -0.681 114.980 115.700 -0.065 0.000 2.402 45 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 45 S C 1.982 176.560 174.600 -0.037 0.000 1.021 45 S CA 0.450 58.675 58.200 0.042 0.000 0.974 45 S CB -0.341 62.941 63.200 0.136 0.000 0.800 45 S HN 0.326 nan 8.310 nan 0.000 0.484 46 R N 0.205 120.630 120.500 -0.125 0.000 2.189 46 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 46 R C 1.915 178.184 176.300 -0.052 0.000 1.092 46 R CA 1.168 57.168 56.100 -0.168 0.000 0.989 46 R CB -0.933 29.241 30.300 -0.211 0.000 0.876 46 R HN 0.708 nan 8.270 nan 0.000 0.457 47 Y N 0.900 121.156 120.300 -0.073 0.000 2.286 47 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 47 Y C 1.927 177.785 175.900 -0.071 0.000 1.124 47 Y CA 1.155 59.226 58.100 -0.047 0.000 1.178 47 Y CB -0.033 38.413 38.460 -0.024 0.000 1.010 47 Y HN -0.121 nan 8.280 nan 0.000 0.536 48 L N -0.579 120.651 121.223 0.011 0.000 2.341 48 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 48 L C 0.855 177.671 176.870 -0.090 0.000 1.115 48 L CA 0.160 54.944 54.840 -0.093 0.000 0.820 48 L CB -0.087 41.875 42.059 -0.162 0.000 0.944 48 L HN 0.161 nan 8.230 nan 0.000 0.452 49 L N -0.389 120.771 121.223 -0.104 0.000 2.783 49 L HA 0.130 4.470 4.340 -0.000 0.000 0.236 49 L C 0.265 177.045 176.870 -0.151 0.000 1.225 49 L CA 0.169 54.928 54.840 -0.136 0.000 1.026 49 L CB -0.074 41.832 42.059 -0.254 0.000 1.314 49 L HN 0.167 nan 8.230 nan 0.000 0.489 50 C N -0.484 118.725 119.300 -0.152 0.000 2.319 50 C HA 0.298 4.758 4.460 -0.000 0.000 0.335 50 C C 1.766 176.698 174.990 -0.096 0.000 1.274 50 C CA -0.608 58.328 59.018 -0.137 0.000 1.806 50 C CB 0.853 28.482 27.740 -0.185 0.000 2.329 50 C HN 0.543 nan 8.230 nan 0.000 0.524 51 Q N 2.112 121.881 119.800 -0.052 0.000 2.137 51 Q HA 0.014 4.354 4.340 -0.000 0.000 0.198 51 Q C 0.258 176.235 176.000 -0.038 0.000 0.960 51 Q CA 1.362 57.149 55.803 -0.027 0.000 0.847 51 Q CB 0.005 28.742 28.738 -0.000 0.000 0.915 51 Q HN 0.813 nan 8.270 nan 0.000 0.448 52 Q N 1.314 121.089 119.800 -0.043 0.000 3.075 52 Q HA 0.287 4.626 4.340 -0.000 0.000 0.318 52 Q C -2.385 173.582 176.000 -0.055 0.000 0.907 52 Q CA -1.497 54.284 55.803 -0.038 0.000 0.882 52 Q CB 1.547 30.279 28.738 -0.010 0.000 1.386 52 Q HN 0.108 nan 8.270 nan 0.000 0.408 53 P HA -0.072 nan 4.420 nan 0.000 0.269 53 P C -0.261 177.003 177.300 -0.060 0.000 1.209 53 P CA 0.225 63.248 63.100 -0.129 0.000 0.776 53 P CB 0.995 32.530 31.700 -0.274 0.000 0.876 54 Q N 0.860 120.645 119.800 -0.024 0.000 2.246 54 Q HA 0.265 4.605 4.340 -0.000 0.000 0.202 54 Q C 1.134 177.164 176.000 0.050 0.000 0.883 54 Q CA 0.400 56.212 55.803 0.015 0.000 0.952 54 Q CB 0.432 29.184 28.738 0.023 0.000 1.078 54 Q HN 0.871 nan 8.270 nan 0.000 0.493 55 G N 0.124 108.956 108.800 0.053 0.000 2.906 55 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.196 55 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.196 55 G C 0.614 175.572 174.900 0.097 0.000 2.215 55 G CA -0.292 44.857 45.100 0.081 0.000 1.518 55 G HN 0.364 nan 8.290 nan 0.000 0.495 56 H N 0.611 119.792 119.070 0.185 0.000 2.885 56 H HA 0.361 4.917 4.556 -0.000 0.000 0.260 56 H C 0.882 176.402 175.328 0.319 0.000 0.985 56 H CA 1.241 57.433 56.048 0.240 0.000 1.210 56 H CB 1.446 31.287 29.762 0.130 0.000 1.466 56 H HN 0.294 nan 8.280 nan 0.000 0.493 57 K N -0.020 120.556 120.400 0.293 0.000 2.283 57 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 57 K C -0.361 176.272 176.600 0.055 0.000 1.066 57 K CA -0.600 55.795 56.287 0.180 0.000 0.891 57 K CB 1.835 34.357 32.500 0.037 0.000 1.438 57 K HN -0.152 nan 8.250 nan 0.000 0.464 58 S N -0.738 114.954 115.700 -0.014 0.000 2.661 58 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 58 S C 1.123 175.687 174.600 -0.059 0.000 1.225 58 S CA -0.222 57.938 58.200 -0.067 0.000 0.986 58 S CB 0.416 63.558 63.200 -0.096 0.000 1.008 58 S HN 0.779 nan 8.310 nan 0.000 0.565 59 C N -1.464 117.800 119.300 -0.059 0.000 2.518 59 C HA 0.588 5.048 4.460 -0.000 0.000 0.283 59 C C 1.954 176.860 174.990 -0.139 0.000 1.351 59 C CA 0.173 59.168 59.018 -0.039 0.000 1.745 59 C CB -1.367 26.395 27.740 0.037 0.000 2.107 59 C HN 1.155 nan 8.230 nan 0.000 0.502 60 G N 0.239 108.942 108.800 -0.162 0.000 2.232 60 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 60 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 60 G C 0.465 175.194 174.900 -0.284 0.000 0.996 60 G CA 0.779 45.727 45.100 -0.254 0.000 0.626 60 G HN 0.666 nan 8.290 nan 0.000 0.509 61 H N 0.179 119.229 119.070 -0.034 0.000 2.337 61 H HA 0.269 4.825 4.556 -0.000 0.000 0.311 61 H C 2.409 177.723 175.328 -0.023 0.000 1.054 61 H CA 0.671 56.703 56.048 -0.026 0.000 1.385 61 H CB -0.541 29.208 29.762 -0.022 0.000 1.437 61 H HN 0.934 nan 8.280 nan 0.000 0.553 62 C N 2.452 121.818 119.300 0.109 0.000 2.624 62 C HA -0.120 4.340 4.460 -0.000 0.000 0.396 62 C C 2.027 177.039 174.990 0.036 0.000 1.305 62 C CA -0.407 58.642 59.018 0.051 0.000 1.728 62 C CB 0.432 28.185 27.740 0.022 0.000 2.628 62 C HN 0.613 nan 8.230 nan 0.000 0.622 63 R N 2.671 123.195 120.500 0.039 0.000 2.140 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.250 63 R C 2.388 178.739 176.300 0.086 0.000 1.150 63 R CA 2.237 58.367 56.100 0.049 0.000 0.966 63 R CB -0.924 29.402 30.300 0.042 0.000 0.869 63 R HN 1.003 nan 8.270 nan 0.000 0.445 64 G N 0.527 109.379 108.800 0.086 0.000 2.484 64 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 64 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 64 G C 1.544 176.415 174.900 -0.049 0.000 1.219 64 G CA 1.010 46.150 45.100 0.067 0.000 0.791 64 G HN 0.375 nan 8.290 nan 0.000 0.550 65 C N -0.037 119.223 119.300 -0.067 0.000 2.401 65 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 65 C C 2.818 177.764 174.990 -0.074 0.000 1.233 65 C CA 1.339 60.300 59.018 -0.095 0.000 1.753 65 C CB -0.915 26.772 27.740 -0.088 0.000 2.029 65 C HN 0.620 nan 8.230 nan 0.000 0.478 66 Q N -0.047 119.737 119.800 -0.028 0.000 2.020 66 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 66 Q C 2.153 178.152 176.000 -0.002 0.000 0.974 66 Q CA 1.268 57.062 55.803 -0.014 0.000 0.829 66 Q CB -0.185 28.559 28.738 0.011 0.000 0.894 66 Q HN 0.653 nan 8.270 nan 0.000 0.433 67 L N 0.293 121.542 121.223 0.042 0.000 2.353 67 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 67 L C 2.319 179.212 176.870 0.039 0.000 1.133 67 L CA 0.288 55.176 54.840 0.079 0.000 0.798 67 L CB -0.153 42.013 42.059 0.178 0.000 0.922 67 L HN 0.347 nan 8.230 nan 0.000 0.445 68 M N -1.008 118.560 119.600 -0.052 0.000 2.160 68 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 68 M C 2.226 178.439 176.300 -0.145 0.000 1.073 68 M CA 1.583 56.765 55.300 -0.196 0.000 1.142 68 M CB -0.269 32.165 32.600 -0.277 0.000 1.358 68 M HN 0.044 nan 8.290 nan 0.000 0.422 69 Q N -0.685 119.060 119.800 -0.090 0.000 2.291 69 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 69 Q C 1.620 177.603 176.000 -0.027 0.000 0.970 69 Q CA 1.414 57.185 55.803 -0.052 0.000 0.876 69 Q CB -0.343 28.364 28.738 -0.052 0.000 0.935 69 Q HN 0.556 nan 8.270 nan 0.000 0.455 70 A N -0.838 121.967 122.820 -0.025 0.000 2.275 70 A HA 0.382 4.702 4.320 -0.000 0.000 0.212 70 A C 1.563 179.145 177.584 -0.004 0.000 1.201 70 A CA 1.059 53.092 52.037 -0.006 0.000 0.843 70 A CB -0.076 18.926 19.000 0.003 0.000 0.873 70 A HN 0.389 nan 8.150 nan 0.000 0.492 71 G N -0.405 108.376 108.800 -0.032 0.000 4.148 71 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.221 71 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.221 71 G C 0.689 175.572 174.900 -0.028 0.000 1.373 71 G CA 0.656 45.728 45.100 -0.046 0.000 0.940 71 G HN 0.917 nan 8.290 nan 0.000 0.610 72 T N 1.866 116.434 114.554 0.024 0.000 2.831 72 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 72 T C -0.072 174.676 174.700 0.081 0.000 0.981 72 T CA 1.350 63.481 62.100 0.051 0.000 1.174 72 T CB 0.750 69.640 68.868 0.037 0.000 0.929 72 T HN 0.840 nan 8.240 nan 0.000 0.532 73 H N 2.451 121.502 119.070 -0.032 0.000 2.996 73 H HA 0.385 4.941 4.556 -0.000 0.000 0.368 73 H C -2.340 172.941 175.328 -0.078 0.000 1.185 73 H CA -1.747 54.270 56.048 -0.051 0.000 1.160 73 H CB 1.903 31.623 29.762 -0.071 0.000 1.820 73 H HN 0.228 nan 8.280 nan 0.000 0.547 74 P HA 0.097 nan 4.420 nan 0.000 0.245 74 P C -0.211 176.996 177.300 -0.155 0.000 1.212 74 P CA 0.687 63.653 63.100 -0.223 0.000 0.774 74 P CB 0.522 32.083 31.700 -0.232 0.000 0.999 75 D N -3.391 117.002 120.400 -0.011 0.000 2.498 75 D HA 0.052 4.692 4.640 -0.000 0.000 0.223 75 D C -0.189 175.897 176.300 -0.357 0.000 1.125 75 D CA -0.090 53.887 54.000 -0.039 0.000 0.835 75 D CB 0.157 41.123 40.800 0.278 0.000 1.086 75 D HN 0.175 nan 8.370 nan 0.000 0.510 76 Y N 1.289 121.333 120.300 -0.427 0.000 2.326 76 Y HA 0.299 4.849 4.550 -0.000 0.000 0.337 76 Y C -1.228 174.372 175.900 -0.501 0.000 1.023 76 Y CA -0.531 57.377 58.100 -0.320 0.000 1.143 76 Y CB 0.364 38.740 38.460 -0.139 0.000 1.183 76 Y HN -0.232 nan 8.280 nan 0.000 0.485 77 Y N 3.460 123.622 120.300 -0.229 0.000 2.332 77 Y HA 0.305 4.855 4.550 -0.000 0.000 0.326 77 Y C -0.105 175.673 175.900 -0.203 0.000 0.978 77 Y CA -1.157 56.866 58.100 -0.128 0.000 1.205 77 Y CB 1.533 39.935 38.460 -0.096 0.000 1.131 77 Y HN 0.452 nan 8.280 nan 0.000 0.462 78 T N 5.226 119.806 114.554 0.043 0.000 2.723 78 T HA 0.247 4.597 4.350 -0.000 0.000 0.297 78 T C -0.003 174.682 174.700 -0.026 0.000 0.925 78 T CA -0.328 61.783 62.100 0.018 0.000 1.030 78 T CB 0.123 69.079 68.868 0.145 0.000 0.905 78 T HN 0.316 nan 8.240 nan 0.000 0.502 79 L N 4.089 125.248 121.223 -0.107 0.000 2.598 79 L HA 0.429 4.769 4.340 -0.000 0.000 0.241 79 L C 0.896 177.679 176.870 -0.145 0.000 1.244 79 L CA -0.135 54.649 54.840 -0.093 0.000 1.198 79 L CB -0.775 41.244 42.059 -0.066 0.000 1.448 79 L HN 0.708 nan 8.230 nan 0.000 0.406 80 A N 2.514 125.257 122.820 -0.129 0.000 2.371 80 A HA 0.639 4.959 4.320 -0.000 0.000 0.257 80 A C -2.001 175.541 177.584 -0.070 0.000 1.089 80 A CA -0.931 51.029 52.037 -0.127 0.000 0.794 80 A CB -0.313 18.631 19.000 -0.093 0.000 1.029 80 A HN 0.342 nan 8.150 nan 0.000 0.488 81 P HA 0.082 nan 4.420 nan 0.000 0.270 81 P C -0.581 176.708 177.300 -0.019 0.000 1.223 81 P CA -0.182 62.899 63.100 -0.032 0.000 0.785 81 P CB 0.341 32.025 31.700 -0.027 0.000 0.923 82 E N 0.774 120.968 120.200 -0.010 0.000 2.585 82 E HA -0.080 4.270 4.350 -0.000 0.000 0.252 82 E C 0.224 176.823 176.600 -0.001 0.000 0.981 82 E CA 0.212 56.611 56.400 -0.003 0.000 0.943 82 E CB 0.042 29.742 29.700 -0.000 0.000 0.923 82 E HN 0.185 nan 8.360 nan 0.000 0.486 83 K N 2.244 122.646 120.400 0.002 0.000 2.405 83 K HA -0.016 4.304 4.320 -0.000 0.000 0.276 83 K C 0.746 177.350 176.600 0.006 0.000 1.099 83 K CA 1.327 57.617 56.287 0.005 0.000 1.120 83 K CB -0.162 32.343 32.500 0.010 0.000 0.877 83 K HN 0.672 nan 8.250 nan 0.000 0.472 84 G N 3.823 112.627 108.800 0.006 0.000 2.799 84 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.200 84 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.200 84 G C -0.480 174.423 174.900 0.005 0.000 1.206 84 G CA -0.333 44.771 45.100 0.006 0.000 0.827 84 G HN 0.529 nan 8.290 nan 0.000 0.511 85 K N 0.959 121.360 120.400 0.003 0.000 2.098 85 K HA 0.450 4.770 4.320 -0.000 0.000 0.257 85 K C 0.062 176.662 176.600 0.001 0.000 0.999 85 K CA -0.610 55.678 56.287 0.002 0.000 0.924 85 K CB 0.619 33.120 32.500 0.002 0.000 1.028 85 K HN 0.143 nan 8.250 nan 0.000 0.466 86 N N 1.201 119.902 118.700 0.001 0.000 2.362 86 N HA -0.019 4.721 4.740 -0.000 0.000 0.204 86 N C -0.135 175.376 175.510 0.000 0.000 1.166 86 N CA 0.261 53.312 53.050 0.001 0.000 0.831 86 N CB 0.274 38.762 38.487 0.002 0.000 1.008 86 N HN 0.665 nan 8.380 nan 0.000 0.472 87 T N -3.090 111.464 114.554 -0.001 0.000 2.804 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.290 87 T C -0.473 174.225 174.700 -0.003 0.000 1.099 87 T CA -0.832 61.268 62.100 -0.001 0.000 1.011 87 T CB 1.864 70.732 68.868 0.001 0.000 1.291 87 T HN -0.058 nan 8.240 nan 0.000 0.523 88 L N -0.100 121.122 121.223 -0.002 0.000 2.322 88 L HA 0.839 5.179 4.340 -0.000 0.000 0.269 88 L C 0.355 177.226 176.870 0.001 0.000 1.012 88 L CA -0.570 54.268 54.840 -0.004 0.000 0.815 88 L CB 1.627 43.682 42.059 -0.006 0.000 1.295 88 L HN 1.072 nan 8.230 nan 0.000 0.438 89 G N 0.895 109.696 108.800 0.000 0.000 2.417 89 G HA2 0.442 4.402 3.960 -0.000 0.000 0.334 89 G HA3 0.442 4.402 3.960 -0.000 0.000 0.334 89 G C 0.557 175.460 174.900 0.004 0.000 1.150 89 G CA -0.493 44.608 45.100 0.002 0.000 0.923 89 G HN 0.531 nan 8.290 nan 0.000 0.485 90 V N 1.006 120.923 119.914 0.004 0.000 2.720 90 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 90 V C 2.078 178.174 176.094 0.003 0.000 1.082 90 V CA 1.962 64.265 62.300 0.005 0.000 1.101 90 V CB -0.582 31.243 31.823 0.003 0.000 0.693 90 V HN 0.709 nan 8.190 nan 0.000 0.479 91 D N 1.649 122.050 120.400 0.002 0.000 2.084 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 91 D C 2.342 178.642 176.300 0.000 0.000 0.981 91 D CA 1.550 55.551 54.000 0.001 0.000 0.841 91 D CB -0.324 40.477 40.800 0.002 0.000 0.997 91 D HN 0.450 nan 8.370 nan 0.000 0.454 92 A N 1.561 124.382 122.820 0.001 0.000 1.903 92 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 92 A C 2.676 180.259 177.584 -0.003 0.000 1.191 92 A CA 2.142 54.179 52.037 0.000 0.000 0.638 92 A CB -1.089 17.911 19.000 -0.000 0.000 0.823 92 A HN 0.169 nan 8.150 nan 0.000 0.451 93 V N -0.047 119.869 119.914 0.004 0.000 2.233 93 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 93 V C 2.693 178.790 176.094 0.004 0.000 1.050 93 V CA 2.144 64.452 62.300 0.014 0.000 1.010 93 V CB -0.913 30.925 31.823 0.025 0.000 0.637 93 V HN 0.473 nan 8.190 nan 0.000 0.444 94 R N 0.287 120.786 120.500 -0.001 0.000 2.103 94 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 94 R C 2.141 178.430 176.300 -0.019 0.000 1.142 94 R CA 1.676 57.772 56.100 -0.008 0.000 0.960 94 R CB -0.633 29.662 30.300 -0.007 0.000 0.858 94 R HN 0.677 nan 8.270 nan 0.000 0.439 95 E N -0.051 120.137 120.200 -0.020 0.000 2.418 95 E HA -0.059 4.290 4.350 -0.000 0.000 0.197 95 E C 1.583 178.148 176.600 -0.059 0.000 1.026 95 E CA 0.604 56.987 56.400 -0.028 0.000 0.862 95 E CB 0.274 29.966 29.700 -0.013 0.000 0.799 95 E HN 0.092 nan 8.360 nan 0.000 0.518 96 V N 0.187 120.055 119.914 -0.077 0.000 3.431 96 V HA -0.074 4.046 4.120 -0.000 0.000 0.253 96 V C 2.016 178.017 176.094 -0.155 0.000 1.184 96 V CA 1.027 63.225 62.300 -0.169 0.000 1.104 96 V CB 0.317 32.041 31.823 -0.164 0.000 0.799 96 V HN 0.215 nan 8.190 nan 0.000 0.462 97 T N 1.429 115.946 114.554 -0.060 0.000 2.643 97 T HA -0.209 4.141 4.350 -0.000 0.000 0.264 97 T C 1.762 176.429 174.700 -0.055 0.000 1.045 97 T CA 2.011 64.097 62.100 -0.023 0.000 1.155 97 T CB -0.261 68.602 68.868 -0.008 0.000 0.863 97 T HN 0.806 nan 8.240 nan 0.000 0.420 98 E N 1.236 121.403 120.200 -0.056 0.000 2.338 98 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 98 E C 2.052 178.610 176.600 -0.070 0.000 1.007 98 E CA 0.843 57.210 56.400 -0.055 0.000 0.849 98 E CB -0.171 29.505 29.700 -0.040 0.000 0.774 98 E HN 0.375 nan 8.360 nan 0.000 0.506 99 K N 0.884 121.220 120.400 -0.106 0.000 2.155 99 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 99 K C 1.949 178.463 176.600 -0.142 0.000 1.052 99 K CA 0.633 56.843 56.287 -0.130 0.000 0.948 99 K CB 0.106 32.471 32.500 -0.225 0.000 0.728 99 K HN 0.191 nan 8.250 nan 0.000 0.448 100 L N 0.142 121.266 121.223 -0.165 0.000 2.446 100 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 100 L C 1.170 177.999 176.870 -0.068 0.000 1.116 100 L CA 0.392 55.169 54.840 -0.105 0.000 0.844 100 L CB -0.131 41.878 42.059 -0.084 0.000 0.970 100 L HN 0.199 nan 8.230 nan 0.000 0.457 101 N N 0.234 118.888 118.700 -0.077 0.000 2.573 101 N HA -0.109 4.631 4.740 -0.000 0.000 0.187 101 N C 0.152 175.587 175.510 -0.125 0.000 1.107 101 N CA 0.361 53.358 53.050 -0.089 0.000 0.918 101 N CB 0.221 38.664 38.487 -0.074 0.000 0.966 101 N HN 0.508 nan 8.380 nan 0.000 0.448 102 E N 0.054 120.191 120.200 -0.105 0.000 2.227 102 E HA 0.197 4.547 4.350 -0.000 0.000 0.268 102 E C -0.779 175.768 176.600 -0.089 0.000 0.907 102 E CA -0.841 55.481 56.400 -0.131 0.000 0.786 102 E CB 0.888 30.563 29.700 -0.042 0.000 1.191 102 E HN 0.137 nan 8.360 nan 0.000 0.411 103 H N 0.766 119.846 119.070 0.017 0.000 3.134 103 H HA -0.056 4.500 4.556 -0.000 0.000 0.326 103 H C 0.119 175.473 175.328 0.044 0.000 1.017 103 H CA 0.843 56.905 56.048 0.024 0.000 1.359 103 H CB 0.333 30.105 29.762 0.016 0.000 1.300 103 H HN 0.649 nan 8.280 nan 0.000 0.596 104 A N 4.450 127.381 122.820 0.187 0.000 2.492 104 A HA 0.013 4.333 4.320 -0.000 0.000 0.254 104 A C 1.555 179.206 177.584 0.111 0.000 1.091 104 A CA -0.324 51.801 52.037 0.148 0.000 0.768 104 A CB 0.115 19.200 19.000 0.143 0.000 1.028 104 A HN 0.806 nan 8.150 nan 0.000 0.498 105 R N 1.525 122.075 120.500 0.082 0.000 2.139 105 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 105 R C 0.486 176.791 176.300 0.008 0.000 1.145 105 R CA 1.349 57.468 56.100 0.032 0.000 0.976 105 R CB -0.247 30.049 30.300 -0.006 0.000 0.866 105 R HN 0.652 nan 8.270 nan 0.000 0.449 106 L N -0.619 120.615 121.223 0.019 0.000 2.640 106 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 106 L C 0.461 177.359 176.870 0.046 0.000 1.123 106 L CA 0.341 55.196 54.840 0.026 0.000 0.900 106 L CB 0.662 42.750 42.059 0.050 0.000 1.146 106 L HN 0.281 nan 8.230 nan 0.000 0.484 107 G N -0.248 108.584 108.800 0.054 0.000 2.438 107 G HA2 0.093 4.053 3.960 -0.000 0.000 0.272 107 G HA3 0.093 4.053 3.960 -0.000 0.000 0.272 107 G C 0.359 175.296 174.900 0.061 0.000 0.991 107 G CA 0.217 45.347 45.100 0.049 0.000 1.348 107 G HN 0.716 nan 8.290 nan 0.000 0.483 108 G N -0.190 108.661 108.800 0.086 0.000 2.586 108 G HA2 0.843 4.803 3.960 -0.000 0.000 0.105 108 G HA3 0.843 4.803 3.960 -0.000 0.000 0.105 108 G C -0.063 174.913 174.900 0.127 0.000 1.129 108 G CA 0.860 46.017 45.100 0.094 0.000 1.127 108 G HN 2.012 nan 8.290 nan 0.000 0.532 109 A N -0.333 122.587 122.820 0.166 0.000 2.295 109 A HA 0.823 5.143 4.320 -0.000 0.000 0.318 109 A C -0.641 177.089 177.584 0.243 0.000 1.134 109 A CA -0.200 51.983 52.037 0.244 0.000 0.827 109 A CB 1.102 20.345 19.000 0.405 0.000 1.136 109 A HN 0.530 nan 8.150 nan 0.000 0.493 110 K N 0.233 120.784 120.400 0.253 0.000 2.270 110 K HA 0.614 4.934 4.320 -0.000 0.000 0.255 110 K C -0.700 176.070 176.600 0.283 0.000 0.936 110 K CA -0.548 55.904 56.287 0.274 0.000 0.809 110 K CB 1.993 34.658 32.500 0.275 0.000 1.131 110 K HN 0.733 nan 8.250 nan 0.000 0.427 111 V N -1.083 118.980 119.914 0.250 0.000 2.823 111 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 111 V C -0.750 175.373 176.094 0.049 0.000 1.072 111 V CA -0.865 61.534 62.300 0.164 0.000 0.937 111 V CB 1.907 33.867 31.823 0.227 0.000 1.013 111 V HN 0.410 nan 8.190 nan 0.000 0.430 112 V N 3.024 122.835 119.914 -0.172 0.000 2.823 112 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 112 V C -1.151 174.948 176.094 0.009 0.000 1.072 112 V CA -0.308 61.827 62.300 -0.275 0.000 0.937 112 V CB 2.068 33.316 31.823 -0.959 0.000 1.013 112 V HN 1.135 nan 8.190 nan 0.000 0.430 113 W N 3.693 124.916 121.300 -0.129 0.000 3.138 113 W HA 0.799 5.459 4.660 -0.000 0.000 0.331 113 W C -1.819 174.724 176.519 0.041 0.000 1.166 113 W CA -1.003 56.363 57.345 0.035 0.000 1.212 113 W CB 1.681 31.162 29.460 0.035 0.000 1.399 113 W HN 0.399 nan 8.180 nan 0.000 0.514 114 V N 5.216 125.124 119.914 -0.009 0.000 2.628 114 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 114 V C 0.756 176.583 176.094 -0.445 0.000 1.045 114 V CA -0.253 61.925 62.300 -0.202 0.000 0.905 114 V CB 1.638 33.488 31.823 0.045 0.000 0.997 114 V HN 0.733 nan 8.190 nan 0.000 0.436 115 T N 1.297 115.583 114.554 -0.448 0.000 2.701 115 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 115 T C 0.417 175.087 174.700 -0.049 0.000 1.040 115 T CA 1.532 63.431 62.100 -0.335 0.000 1.147 115 T CB -0.057 68.661 68.868 -0.251 0.000 0.865 115 T HN 0.754 nan 8.240 nan 0.000 0.426 116 D N -0.928 119.458 120.400 -0.023 0.000 2.591 116 D HA 0.443 5.083 4.640 -0.000 0.000 0.222 116 D C 0.219 176.541 176.300 0.036 0.000 1.360 116 D CA -0.238 53.787 54.000 0.041 0.000 0.967 116 D CB 1.439 42.262 40.800 0.039 0.000 1.456 116 D HN 0.106 nan 8.370 nan 0.000 0.588 117 A N 2.639 125.498 122.820 0.064 0.000 2.119 117 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 117 A C 1.782 179.394 177.584 0.046 0.000 1.153 117 A CA 1.461 53.535 52.037 0.060 0.000 0.692 117 A CB -0.009 19.042 19.000 0.085 0.000 0.799 117 A HN 0.537 nan 8.150 nan 0.000 0.458 118 A N -0.763 122.084 122.820 0.046 0.000 2.235 118 A HA 0.367 4.687 4.320 -0.000 0.000 0.208 118 A C 1.485 179.083 177.584 0.024 0.000 1.172 118 A CA 0.470 52.528 52.037 0.035 0.000 0.786 118 A CB -0.401 18.622 19.000 0.037 0.000 0.804 118 A HN 0.457 nan 8.150 nan 0.000 0.479 119 L N 0.127 121.362 121.223 0.021 0.000 2.693 119 L HA 0.271 4.611 4.340 -0.000 0.000 0.235 119 L C 0.704 177.580 176.870 0.009 0.000 1.127 119 L CA -0.287 54.561 54.840 0.013 0.000 0.914 119 L CB -0.198 41.865 42.059 0.008 0.000 1.193 119 L HN 0.479 nan 8.230 nan 0.000 0.502 120 L N -1.803 119.428 121.223 0.013 0.000 2.456 120 L HA 0.446 4.786 4.340 -0.000 0.000 0.257 120 L C -0.002 176.874 176.870 0.011 0.000 1.162 120 L CA -0.337 54.510 54.840 0.012 0.000 0.808 120 L CB 0.381 42.450 42.059 0.017 0.000 1.136 120 L HN -0.131 nan 8.230 nan 0.000 0.466 121 T N 1.152 115.711 114.554 0.008 0.000 2.919 121 T HA 0.038 4.388 4.350 -0.000 0.000 0.302 121 T C 0.821 175.526 174.700 0.008 0.000 1.031 121 T CA -0.253 61.852 62.100 0.007 0.000 1.127 121 T CB 0.739 69.610 68.868 0.005 0.000 0.952 121 T HN 0.622 nan 8.240 nan 0.000 0.540 122 D N 2.263 122.667 120.400 0.007 0.000 2.158 122 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 122 D C 2.161 178.465 176.300 0.006 0.000 0.995 122 D CA 1.445 55.449 54.000 0.007 0.000 0.846 122 D CB -0.371 40.431 40.800 0.005 0.000 0.941 122 D HN 0.658 nan 8.370 nan 0.000 0.456 123 A N 0.982 123.805 122.820 0.005 0.000 1.969 123 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 123 A C 2.328 179.916 177.584 0.006 0.000 1.169 123 A CA 1.731 53.770 52.037 0.004 0.000 0.635 123 A CB -0.518 18.484 19.000 0.002 0.000 0.810 123 A HN 0.238 nan 8.150 nan 0.000 0.445 124 A N -0.135 122.690 122.820 0.008 0.000 2.019 124 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 124 A C 2.389 179.983 177.584 0.017 0.000 1.164 124 A CA 1.819 53.863 52.037 0.012 0.000 0.644 124 A CB -0.751 18.257 19.000 0.013 0.000 0.805 124 A HN 0.897 nan 8.150 nan 0.000 0.449 125 A N 0.514 123.343 122.820 0.015 0.000 1.841 125 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 125 A C 2.004 179.594 177.584 0.010 0.000 1.195 125 A CA 1.491 53.538 52.037 0.017 0.000 0.611 125 A CB -0.706 18.303 19.000 0.015 0.000 0.835 125 A HN 0.609 nan 8.150 nan 0.000 0.443 126 N N 0.360 119.063 118.700 0.005 0.000 2.069 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 126 N C 1.964 177.472 175.510 -0.003 0.000 1.031 126 N CA 1.454 54.503 53.050 -0.001 0.000 0.852 126 N CB -0.350 38.136 38.487 -0.002 0.000 1.018 126 N HN 0.471 nan 8.380 nan 0.000 0.423 127 A N 1.116 123.937 122.820 0.001 0.000 2.084 127 A HA -0.135 4.185 4.320 -0.000 0.000 0.221 127 A C 2.129 179.714 177.584 0.002 0.000 1.161 127 A CA 1.021 53.058 52.037 0.000 0.000 0.653 127 A CB -0.388 18.615 19.000 0.004 0.000 0.802 127 A HN 0.233 nan 8.150 nan 0.000 0.457 128 L N -1.328 119.900 121.223 0.008 0.000 2.202 128 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 128 L C 2.082 178.934 176.870 -0.030 0.000 1.083 128 L CA 1.402 56.250 54.840 0.014 0.000 0.790 128 L CB -0.557 41.529 42.059 0.044 0.000 0.942 128 L HN 0.312 nan 8.230 nan 0.000 0.452 129 L N 0.228 121.435 121.223 -0.028 0.000 1.990 129 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 129 L C 2.382 179.217 176.870 -0.059 0.000 1.072 129 L CA 1.943 56.757 54.840 -0.043 0.000 0.755 129 L CB -0.967 41.078 42.059 -0.024 0.000 0.889 129 L HN 0.209 nan 8.230 nan 0.000 0.432 130 K N -0.766 119.607 120.400 -0.046 0.000 2.173 130 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 130 K C 1.909 178.467 176.600 -0.070 0.000 1.046 130 K CA 1.978 58.235 56.287 -0.049 0.000 0.929 130 K CB -1.484 30.994 32.500 -0.036 0.000 0.720 130 K HN 0.505 nan 8.250 nan 0.000 0.453 131 T N 1.848 116.349 114.554 -0.089 0.000 2.896 131 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 131 T C 2.016 176.601 174.700 -0.191 0.000 1.050 131 T CA 0.574 62.600 62.100 -0.123 0.000 1.140 131 T CB -0.075 68.727 68.868 -0.109 0.000 0.877 131 T HN 0.096 nan 8.240 nan 0.000 0.457 132 L N 0.620 121.713 121.223 -0.217 0.000 2.376 132 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 132 L C 2.553 179.369 176.870 -0.090 0.000 1.133 132 L CA 1.029 55.745 54.840 -0.207 0.000 0.816 132 L CB -0.373 41.566 42.059 -0.200 0.000 0.933 132 L HN 0.324 nan 8.230 nan 0.000 0.449 133 E N -0.149 120.001 120.200 -0.083 0.000 2.170 133 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 133 E C 0.339 176.892 176.600 -0.078 0.000 0.981 133 E CA 0.512 56.877 56.400 -0.058 0.000 0.830 133 E CB 0.376 30.047 29.700 -0.047 0.000 0.775 133 E HN 0.352 nan 8.360 nan 0.000 0.470 134 E N 1.852 121.995 120.200 -0.094 0.000 3.170 134 E HA 0.155 4.505 4.350 -0.000 0.000 0.212 134 E C -2.426 174.096 176.600 -0.130 0.000 1.143 134 E CA -1.637 54.702 56.400 -0.101 0.000 1.139 134 E CB 0.889 30.540 29.700 -0.080 0.000 1.346 134 E HN 0.172 nan 8.360 nan 0.000 0.432 135 P HA 0.147 nan 4.420 nan 0.000 0.264 135 P C -2.446 174.737 177.300 -0.196 0.000 1.236 135 P CA -1.199 61.772 63.100 -0.216 0.000 0.811 135 P CB -0.134 31.357 31.700 -0.347 0.000 0.840 136 P HA 0.086 nan 4.420 nan 0.000 0.264 136 P C 0.275 177.483 177.300 -0.154 0.000 1.229 136 P CA 0.146 63.172 63.100 -0.122 0.000 0.780 136 P CB 0.091 31.743 31.700 -0.079 0.000 0.808 137 A N 4.626 127.355 122.820 -0.152 0.000 2.610 137 A HA -0.164 4.156 4.320 -0.000 0.000 0.250 137 A C 1.005 178.484 177.584 -0.174 0.000 0.978 137 A CA 0.646 52.586 52.037 -0.163 0.000 0.827 137 A CB -0.820 18.120 19.000 -0.100 0.000 0.867 137 A HN 0.765 nan 8.150 nan 0.000 0.495 138 E N 0.248 120.286 120.200 -0.270 0.000 2.791 138 E HA -0.183 4.167 4.350 -0.000 0.000 0.271 138 E C 0.148 176.488 176.600 -0.434 0.000 1.044 138 E CA 1.052 57.264 56.400 -0.313 0.000 0.814 138 E CB -2.238 27.414 29.700 -0.080 0.000 1.400 138 E HN 0.821 nan 8.360 nan 0.000 0.423 139 T N -0.587 113.656 114.554 -0.517 0.000 2.912 139 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 139 T C -0.243 174.023 174.700 -0.724 0.000 0.989 139 T CA -0.163 61.727 62.100 -0.349 0.000 0.995 139 T CB 0.786 69.621 68.868 -0.054 0.000 1.077 139 T HN 0.213 nan 8.240 nan 0.000 0.531 140 W N 0.234 121.579 121.300 0.074 0.000 3.138 140 W HA 0.656 5.316 4.660 -0.000 0.000 0.331 140 W C -1.458 175.009 176.519 -0.087 0.000 1.166 140 W CA -0.796 56.516 57.345 -0.055 0.000 1.212 140 W CB 1.231 30.535 29.460 -0.260 0.000 1.399 140 W HN 0.417 nan 8.180 nan 0.000 0.514 141 F N 1.916 121.749 119.950 -0.196 0.000 2.563 141 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 141 F C -0.844 174.659 175.800 -0.494 0.000 1.076 141 F CA -1.495 56.378 58.000 -0.210 0.000 0.921 141 F CB 1.444 40.418 39.000 -0.044 0.000 1.209 141 F HN -0.021 nan 8.300 nan 0.000 0.462 142 F N 4.070 124.219 119.950 0.332 0.000 2.828 142 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 142 F C -0.753 175.266 175.800 0.366 0.000 1.200 142 F CA -0.781 57.402 58.000 0.306 0.000 1.062 142 F CB 0.836 39.962 39.000 0.209 0.000 1.351 142 F HN 0.035 nan 8.300 nan 0.000 0.504 143 L N 2.329 123.829 121.223 0.462 0.000 2.454 143 L HA 0.874 5.214 4.340 -0.000 0.000 0.256 143 L C 0.062 177.153 176.870 0.368 0.000 1.136 143 L CA -0.648 54.406 54.840 0.356 0.000 0.804 143 L CB 1.541 43.750 42.059 0.249 0.000 1.181 143 L HN 0.676 nan 8.230 nan 0.000 0.469 144 A N 0.554 123.552 122.820 0.297 0.000 2.532 144 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 144 A C -0.899 176.807 177.584 0.203 0.000 1.058 144 A CA -0.341 51.866 52.037 0.284 0.000 0.729 144 A CB 1.547 20.792 19.000 0.408 0.000 1.285 144 A HN 0.631 nan 8.150 nan 0.000 0.396 145 T N 1.453 116.112 114.554 0.174 0.000 3.047 145 T HA 0.340 4.690 4.350 -0.000 0.000 0.340 145 T C 1.131 175.906 174.700 0.125 0.000 1.421 145 T CA -0.334 61.846 62.100 0.132 0.000 1.090 145 T CB 1.630 70.561 68.868 0.106 0.000 1.292 145 T HN 0.867 nan 8.240 nan 0.000 0.480 146 R N 1.851 122.415 120.500 0.105 0.000 2.066 146 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 146 R C 0.606 176.954 176.300 0.080 0.000 1.131 146 R CA 0.912 57.070 56.100 0.097 0.000 0.955 146 R CB -0.125 30.222 30.300 0.078 0.000 0.851 146 R HN 0.653 nan 8.270 nan 0.000 0.432 147 E N 2.298 122.535 120.200 0.063 0.000 2.101 147 E HA 0.199 4.549 4.350 -0.000 0.000 0.260 147 E C -2.212 174.415 176.600 0.044 0.000 0.897 147 E CA -2.519 53.907 56.400 0.044 0.000 0.744 147 E CB 1.963 31.680 29.700 0.029 0.000 1.140 147 E HN 0.104 nan 8.360 nan 0.000 0.419 148 P HA -0.039 nan 4.420 nan 0.000 0.241 148 P C 0.272 177.588 177.300 0.026 0.000 1.191 148 P CA 0.535 63.661 63.100 0.043 0.000 0.771 148 P CB 0.552 32.283 31.700 0.051 0.000 0.929 149 E N 0.834 121.044 120.200 0.015 0.000 2.076 149 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 149 E C 1.603 178.209 176.600 0.011 0.000 0.979 149 E CA 0.705 57.109 56.400 0.008 0.000 0.807 149 E CB -0.956 28.743 29.700 -0.001 0.000 0.761 149 E HN 0.201 nan 8.360 nan 0.000 0.454 150 R N 0.574 121.082 120.500 0.013 0.000 2.514 150 R HA 0.134 4.474 4.340 -0.000 0.000 0.216 150 R C -0.447 175.864 176.300 0.018 0.000 1.295 150 R CA -0.053 56.055 56.100 0.013 0.000 1.246 150 R CB -0.537 29.771 30.300 0.013 0.000 1.057 150 R HN 0.082 nan 8.270 nan 0.000 0.490 151 L N 0.227 121.462 121.223 0.020 0.000 2.354 151 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 151 L C -0.459 176.422 176.870 0.019 0.000 1.005 151 L CA -0.863 53.992 54.840 0.025 0.000 0.819 151 L CB 1.657 43.736 42.059 0.034 0.000 1.311 151 L HN -0.002 nan 8.230 nan 0.000 0.423 152 L N 4.909 126.142 121.223 0.018 0.000 2.615 152 L HA 0.025 4.365 4.340 -0.000 0.000 0.271 152 L C 1.669 178.546 176.870 0.012 0.000 1.183 152 L CA 0.424 55.272 54.840 0.013 0.000 0.933 152 L CB 0.755 42.820 42.059 0.011 0.000 1.199 152 L HN 0.997 nan 8.230 nan 0.000 0.487 153 A N 2.954 125.779 122.820 0.009 0.000 1.971 153 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 153 A C 2.305 179.894 177.584 0.007 0.000 1.182 153 A CA 2.573 54.614 52.037 0.007 0.000 0.649 153 A CB -0.630 18.373 19.000 0.005 0.000 0.818 153 A HN 0.832 nan 8.150 nan 0.000 0.458 154 T N -1.698 112.860 114.554 0.006 0.000 2.951 154 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 154 T C 1.713 176.416 174.700 0.005 0.000 1.073 154 T CA 1.333 63.436 62.100 0.005 0.000 1.134 154 T CB -0.279 68.590 68.868 0.002 0.000 0.884 154 T HN 0.302 nan 8.240 nan 0.000 0.479 155 L N 1.803 123.031 121.223 0.007 0.000 2.102 155 L HA 0.229 4.569 4.340 -0.000 0.000 0.202 155 L C 2.607 179.483 176.870 0.011 0.000 1.076 155 L CA 1.850 56.695 54.840 0.009 0.000 0.761 155 L CB -0.883 41.185 42.059 0.016 0.000 0.921 155 L HN 0.426 nan 8.230 nan 0.000 0.444 156 R N -0.006 120.503 120.500 0.015 0.000 2.357 156 R HA -0.060 4.280 4.340 -0.000 0.000 0.202 156 R C 1.746 178.048 176.300 0.003 0.000 1.047 156 R CA 1.185 57.294 56.100 0.015 0.000 1.034 156 R CB -0.328 29.984 30.300 0.020 0.000 0.875 156 R HN 0.508 nan 8.270 nan 0.000 0.473 157 S N -0.294 115.408 115.700 0.004 0.000 2.470 157 S HA 0.126 4.596 4.470 -0.000 0.000 0.222 157 S C 1.802 176.409 174.600 0.011 0.000 1.024 157 S CA -0.440 57.764 58.200 0.006 0.000 0.931 157 S CB 0.146 63.353 63.200 0.011 0.000 0.791 157 S HN 0.287 nan 8.310 nan 0.000 0.513 158 R N 0.597 121.102 120.500 0.009 0.000 2.161 158 R HA 0.211 4.551 4.340 -0.000 0.000 0.213 158 R C 0.611 176.921 176.300 0.016 0.000 1.055 158 R CA 0.538 56.653 56.100 0.025 0.000 0.996 158 R CB -0.643 29.659 30.300 0.002 0.000 0.901 158 R HN 0.509 nan 8.270 nan 0.000 0.456 159 C N 0.331 119.599 119.300 -0.052 0.000 2.325 159 C HA 0.532 4.992 4.460 -0.000 0.000 0.370 159 C C 0.629 175.439 174.990 -0.301 0.000 1.217 159 C CA -1.220 57.705 59.018 -0.154 0.000 2.254 159 C CB 1.301 29.021 27.740 -0.034 0.000 2.282 159 C HN 0.245 nan 8.230 nan 0.000 0.564 160 R N 0.709 120.941 120.500 -0.447 0.000 2.215 160 R HA 0.544 4.884 4.340 -0.000 0.000 0.336 160 R C -1.346 174.925 176.300 -0.049 0.000 0.996 160 R CA -0.457 55.450 56.100 -0.322 0.000 0.847 160 R CB 0.182 30.235 30.300 -0.411 0.000 1.127 160 R HN 0.666 nan 8.270 nan 0.000 0.465 161 L N 4.176 125.401 121.223 0.003 0.000 2.416 161 L HA 0.252 4.591 4.340 -0.000 0.000 0.272 161 L C 0.105 177.065 176.870 0.149 0.000 1.161 161 L CA 0.180 55.071 54.840 0.085 0.000 0.845 161 L CB 0.628 42.721 42.059 0.057 0.000 1.119 161 L HN 0.581 nan 8.230 nan 0.000 0.464 162 H N 2.137 121.264 119.070 0.095 0.000 2.823 162 H HA 0.306 4.862 4.556 -0.000 0.000 0.332 162 H C -1.460 173.968 175.328 0.168 0.000 0.980 162 H CA -0.811 55.302 56.048 0.108 0.000 1.286 162 H CB 0.850 30.663 29.762 0.085 0.000 1.541 162 H HN 0.552 nan 8.280 nan 0.000 0.521 163 Y N 6.014 126.301 120.300 -0.022 0.000 2.452 163 Y HA 0.215 4.765 4.550 -0.000 0.000 0.348 163 Y C -1.034 174.925 175.900 0.098 0.000 0.985 163 Y CA -1.168 56.958 58.100 0.043 0.000 1.214 163 Y CB 0.395 38.843 38.460 -0.020 0.000 1.136 163 Y HN 0.643 nan 8.280 nan 0.000 0.523 164 L N 7.425 128.572 121.223 -0.127 0.000 2.375 164 L HA 0.512 4.852 4.340 -0.000 0.000 0.276 164 L C -0.011 176.452 176.870 -0.678 0.000 1.162 164 L CA -0.317 54.401 54.840 -0.204 0.000 0.991 164 L CB -0.969 41.107 42.059 0.027 0.000 1.315 164 L HN 0.731 nan 8.230 nan 0.000 0.431 165 A N 6.119 128.371 122.820 -0.946 0.000 2.401 165 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 165 A C -2.272 175.059 177.584 -0.422 0.000 1.103 165 A CA -1.141 50.358 52.037 -0.897 0.000 0.789 165 A CB -0.418 18.224 19.000 -0.597 0.000 1.035 165 A HN 0.613 nan 8.150 nan 0.000 0.491 166 P HA 0.171 nan 4.420 nan 0.000 0.268 166 P C -2.244 174.859 177.300 -0.327 0.000 1.204 166 P CA -0.487 62.397 63.100 -0.360 0.000 0.768 166 P CB 0.177 31.732 31.700 -0.241 0.000 0.842 167 P HA 0.220 nan 4.420 nan 0.000 0.274 167 P C -2.525 174.609 177.300 -0.277 0.000 1.231 167 P CA -1.616 61.322 63.100 -0.270 0.000 0.790 167 P CB -0.572 30.994 31.700 -0.224 0.000 0.951 168 P HA -0.018 nan 4.420 nan 0.000 0.261 168 P C 1.033 178.133 177.300 -0.333 0.000 1.173 168 P CA 0.500 63.352 63.100 -0.414 0.000 0.760 168 P CB 0.200 31.448 31.700 -0.754 0.000 0.783 169 E N 2.133 122.207 120.200 -0.210 0.000 2.114 169 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 169 E C 1.692 178.260 176.600 -0.053 0.000 1.008 169 E CA 1.357 57.689 56.400 -0.114 0.000 0.810 169 E CB -0.074 29.581 29.700 -0.076 0.000 0.739 169 E HN 0.607 nan 8.360 nan 0.000 0.456 170 Q N -0.201 119.559 119.800 -0.068 0.000 2.135 170 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 170 Q C 2.013 178.164 176.000 0.250 0.000 0.981 170 Q CA 1.406 57.253 55.803 0.073 0.000 0.856 170 Q CB -0.393 28.405 28.738 0.099 0.000 0.902 170 Q HN 0.609 nan 8.270 nan 0.000 0.425 171 Y N 0.564 120.876 120.300 0.020 0.000 2.220 171 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 171 Y C 2.708 178.664 175.900 0.093 0.000 1.129 171 Y CA 0.058 58.190 58.100 0.053 0.000 1.161 171 Y CB -0.143 38.340 38.460 0.037 0.000 0.997 171 Y HN 0.154 nan 8.280 nan 0.000 0.522 172 A N 0.140 123.062 122.820 0.169 0.000 1.933 172 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 172 A C 2.282 179.994 177.584 0.213 0.000 1.175 172 A CA 1.667 53.772 52.037 0.112 0.000 0.628 172 A CB -1.053 17.893 19.000 -0.089 0.000 0.814 172 A HN 0.251 nan 8.150 nan 0.000 0.444 173 V N -0.815 119.182 119.914 0.138 0.000 2.323 173 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 173 V C 2.677 178.833 176.094 0.103 0.000 1.041 173 V CA 2.382 64.743 62.300 0.101 0.000 1.025 173 V CB -1.416 30.441 31.823 0.057 0.000 0.656 173 V HN 0.544 nan 8.190 nan 0.000 0.451 174 T N 0.137 114.770 114.554 0.131 0.000 2.665 174 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 174 T C 1.557 176.329 174.700 0.121 0.000 1.035 174 T CA 2.106 64.267 62.100 0.101 0.000 1.151 174 T CB -0.418 68.519 68.868 0.115 0.000 0.862 174 T HN 0.788 nan 8.240 nan 0.000 0.438 175 W N 1.844 123.174 121.300 0.050 0.000 2.338 175 W HA -0.130 4.530 4.660 -0.000 0.000 0.304 175 W C 1.573 178.112 176.519 0.033 0.000 1.212 175 W CA 0.884 58.268 57.345 0.065 0.000 1.264 175 W CB -0.930 28.623 29.460 0.155 0.000 1.142 175 W HN 0.280 nan 8.180 nan 0.000 0.512 176 L N 2.091 123.288 121.223 -0.042 0.000 2.056 176 L HA -0.261 4.079 4.340 -0.000 0.000 0.207 176 L C 3.112 179.815 176.870 -0.279 0.000 1.078 176 L CA 2.064 56.770 54.840 -0.224 0.000 0.749 176 L CB -1.148 40.922 42.059 0.019 0.000 0.901 176 L HN 0.056 nan 8.230 nan 0.000 0.433 177 S N -0.368 115.224 115.700 -0.180 0.000 2.423 177 S HA -0.218 4.252 4.470 -0.000 0.000 0.238 177 S C 2.086 176.550 174.600 -0.226 0.000 1.028 177 S CA 0.871 58.957 58.200 -0.191 0.000 1.000 177 S CB -0.313 62.817 63.200 -0.117 0.000 0.797 177 S HN 0.334 nan 8.310 nan 0.000 0.487 178 R N 1.277 121.615 120.500 -0.269 0.000 2.062 178 R HA 0.171 4.511 4.340 -0.000 0.000 0.226 178 R C 2.239 178.346 176.300 -0.322 0.000 1.125 178 R CA 1.193 57.127 56.100 -0.276 0.000 0.966 178 R CB -0.908 29.219 30.300 -0.289 0.000 0.861 178 R HN 0.536 nan 8.270 nan 0.000 0.433 179 E N 1.096 121.027 120.200 -0.449 0.000 2.338 179 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 179 E C 0.533 176.967 176.600 -0.277 0.000 1.007 179 E CA 0.514 56.688 56.400 -0.377 0.000 0.849 179 E CB 0.101 29.525 29.700 -0.459 0.000 0.774 179 E HN 0.180 nan 8.360 nan 0.000 0.506 180 V N -2.072 117.651 119.914 -0.318 0.000 2.950 180 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 180 V C -0.424 175.450 176.094 -0.367 0.000 1.297 180 V CA -1.104 60.986 62.300 -0.351 0.000 0.962 180 V CB 1.553 33.059 31.823 -0.527 0.000 1.081 180 V HN 0.017 nan 8.190 nan 0.000 0.432 181 T N 2.953 117.327 114.554 -0.300 0.000 2.728 181 T HA 0.825 5.175 4.350 -0.000 0.000 0.296 181 T C -0.352 174.165 174.700 -0.306 0.000 0.940 181 T CA -0.429 61.517 62.100 -0.257 0.000 1.013 181 T CB 0.838 69.603 68.868 -0.172 0.000 0.912 181 T HN 0.776 nan 8.240 nan 0.000 0.484 182 M N 2.360 121.763 119.600 -0.328 0.000 2.682 182 M HA 0.365 4.845 4.480 -0.000 0.000 0.272 182 M C -0.114 176.056 176.300 -0.217 0.000 1.232 182 M CA -0.603 54.501 55.300 -0.326 0.000 0.849 182 M CB 2.494 34.736 32.600 -0.597 0.000 1.695 182 M HN 0.884 nan 8.290 nan 0.000 0.481 183 S N 0.808 116.424 115.700 -0.140 0.000 2.558 183 S HA 0.095 4.565 4.470 -0.000 0.000 0.288 183 S C 0.802 175.354 174.600 -0.080 0.000 1.318 183 S CA -0.157 57.995 58.200 -0.079 0.000 1.056 183 S CB 0.625 63.808 63.200 -0.028 0.000 0.853 183 S HN 0.681 nan 8.310 nan 0.000 0.505 184 Q N 1.651 121.417 119.800 -0.056 0.000 2.181 184 Q HA -0.193 4.147 4.340 -0.000 0.000 0.205 184 Q C 1.168 177.163 176.000 -0.008 0.000 0.980 184 Q CA 2.037 57.817 55.803 -0.039 0.000 0.862 184 Q CB -0.429 28.296 28.738 -0.023 0.000 0.905 184 Q HN 0.833 nan 8.270 nan 0.000 0.429 185 D N 0.911 121.314 120.400 0.006 0.000 2.149 185 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 185 D C 1.733 178.077 176.300 0.073 0.000 0.990 185 D CA 1.472 55.492 54.000 0.034 0.000 0.839 185 D CB -0.138 40.683 40.800 0.035 0.000 0.948 185 D HN 0.293 nan 8.370 nan 0.000 0.460 186 A N 0.541 123.404 122.820 0.072 0.000 1.840 186 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 186 A C 2.195 179.824 177.584 0.074 0.000 1.198 186 A CA 0.687 52.808 52.037 0.139 0.000 0.608 186 A CB -0.912 18.119 19.000 0.052 0.000 0.839 186 A HN 0.169 nan 8.150 nan 0.000 0.443 187 L N -0.998 120.226 121.223 0.002 0.000 2.064 187 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 187 L C 2.612 179.524 176.870 0.070 0.000 1.077 187 L CA 1.659 56.516 54.840 0.029 0.000 0.766 187 L CB -0.573 41.456 42.059 -0.050 0.000 0.890 187 L HN 0.472 nan 8.230 nan 0.000 0.435 188 L N -0.299 120.958 121.223 0.057 0.000 2.093 188 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 188 L C 2.616 179.535 176.870 0.082 0.000 1.085 188 L CA 1.883 56.757 54.840 0.056 0.000 0.755 188 L CB -0.664 41.419 42.059 0.039 0.000 0.904 188 L HN 0.148 nan 8.230 nan 0.000 0.435 189 A N -0.387 122.509 122.820 0.127 0.000 1.883 189 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 189 A C 2.479 180.180 177.584 0.195 0.000 1.186 189 A CA 1.977 54.115 52.037 0.168 0.000 0.624 189 A CB -1.248 17.906 19.000 0.257 0.000 0.822 189 A HN 0.540 nan 8.150 nan 0.000 0.444 190 A N -0.566 122.390 122.820 0.226 0.000 1.883 190 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 190 A C 2.171 179.820 177.584 0.108 0.000 1.186 190 A CA 1.892 54.023 52.037 0.157 0.000 0.624 190 A CB -0.727 18.212 19.000 -0.102 0.000 0.822 190 A HN 0.690 nan 8.150 nan 0.000 0.444 191 L N -0.054 121.219 121.223 0.084 0.000 1.989 191 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 191 L C 2.567 179.458 176.870 0.035 0.000 1.071 191 L CA 2.198 57.064 54.840 0.043 0.000 0.749 191 L CB -0.523 41.550 42.059 0.023 0.000 0.890 191 L HN 0.370 nan 8.230 nan 0.000 0.431 192 R N -0.725 119.802 120.500 0.044 0.000 2.120 192 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 192 R C 1.724 178.059 176.300 0.057 0.000 1.123 192 R CA 1.120 57.243 56.100 0.038 0.000 0.975 192 R CB -0.512 29.808 30.300 0.034 0.000 0.866 192 R HN 0.357 nan 8.270 nan 0.000 0.446 193 L N 0.672 121.945 121.223 0.084 0.000 2.718 193 L HA 0.056 4.396 4.340 -0.000 0.000 0.242 193 L C 0.405 177.355 176.870 0.133 0.000 1.203 193 L CA 0.310 55.217 54.840 0.113 0.000 1.011 193 L CB 0.412 42.553 42.059 0.136 0.000 1.250 193 L HN 0.009 nan 8.230 nan 0.000 0.437 194 S N -0.568 115.186 115.700 0.091 0.000 3.067 194 S HA 0.295 4.765 4.470 -0.000 0.000 0.253 194 S C 0.950 175.573 174.600 0.039 0.000 0.942 194 S CA 0.166 58.411 58.200 0.075 0.000 1.197 194 S CB 1.044 64.280 63.200 0.061 0.000 1.143 194 S HN 0.330 nan 8.310 nan 0.000 0.638 195 A N 0.567 123.411 122.820 0.040 0.000 2.847 195 A HA 0.001 4.321 4.320 -0.000 0.000 0.263 195 A C 1.654 179.228 177.584 -0.016 0.000 1.391 195 A CA 1.473 53.523 52.037 0.022 0.000 0.866 195 A CB -2.069 16.951 19.000 0.034 0.000 1.057 195 A HN 1.860 nan 8.150 nan 0.000 0.673 196 G N -2.321 106.456 108.800 -0.039 0.000 2.213 196 G HA2 0.063 4.023 3.960 -0.000 0.000 0.226 196 G HA3 0.063 4.023 3.960 -0.000 0.000 0.226 196 G C 0.700 175.489 174.900 -0.185 0.000 0.992 196 G CA 1.184 46.222 45.100 -0.104 0.000 0.632 196 G HN 2.354 nan 8.290 nan 0.000 0.511 197 S N 1.786 117.401 115.700 -0.142 0.000 2.509 197 S HA 0.445 4.915 4.470 -0.000 0.000 0.287 197 S C -0.331 174.154 174.600 -0.191 0.000 1.248 197 S CA -0.013 58.073 58.200 -0.191 0.000 1.089 197 S CB 1.213 64.369 63.200 -0.073 0.000 0.900 197 S HN 0.154 nan 8.310 nan 0.000 0.496 198 P HA 0.124 nan 4.420 nan 0.000 0.222 198 P C 1.541 178.833 177.300 -0.013 0.000 1.153 198 P CA 0.711 63.670 63.100 -0.236 0.000 0.798 198 P CB -0.124 31.161 31.700 -0.691 0.000 0.796 199 G N 0.486 109.237 108.800 -0.083 0.000 2.404 199 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 199 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 199 G C 1.647 176.616 174.900 0.115 0.000 1.174 199 G CA 0.862 45.992 45.100 0.050 0.000 0.780 199 G HN 0.279 nan 8.290 nan 0.000 0.537 200 A N 1.197 124.063 122.820 0.077 0.000 1.898 200 A HA 0.293 4.613 4.320 -0.000 0.000 0.216 200 A C 2.814 180.465 177.584 0.111 0.000 1.181 200 A CA 2.174 54.269 52.037 0.097 0.000 0.620 200 A CB -0.833 18.213 19.000 0.076 0.000 0.819 200 A HN 0.771 nan 8.150 nan 0.000 0.442 201 A N 0.143 123.021 122.820 0.097 0.000 1.859 201 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 201 A C 2.192 179.882 177.584 0.178 0.000 1.198 201 A CA 1.706 53.811 52.037 0.112 0.000 0.629 201 A CB -0.849 18.218 19.000 0.111 0.000 0.830 201 A HN 0.594 nan 8.150 nan 0.000 0.446 202 L N -0.440 120.923 121.223 0.234 0.000 2.021 202 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 202 L C 2.648 179.676 176.870 0.264 0.000 1.074 202 L CA 2.656 57.664 54.840 0.281 0.000 0.760 202 L CB -1.041 41.178 42.059 0.267 0.000 0.889 202 L HN 0.439 nan 8.230 nan 0.000 0.433 203 A N -0.423 122.518 122.820 0.202 0.000 2.070 203 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 203 A C 2.237 179.921 177.584 0.167 0.000 1.159 203 A CA 1.106 53.249 52.037 0.177 0.000 0.656 203 A CB -0.561 18.531 19.000 0.152 0.000 0.800 203 A HN 0.555 nan 8.150 nan 0.000 0.453 204 L N -2.024 119.275 121.223 0.126 0.000 2.191 204 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 204 L C 2.151 179.056 176.870 0.059 0.000 1.103 204 L CA 1.191 56.078 54.840 0.080 0.000 0.769 204 L CB -0.317 41.739 42.059 -0.005 0.000 0.908 204 L HN 0.464 nan 8.230 nan 0.000 0.438 205 F N -1.034 119.019 119.950 0.172 0.000 2.317 205 F HA -0.074 4.453 4.527 -0.000 0.000 0.293 205 F C 2.508 178.371 175.800 0.105 0.000 1.085 205 F CA 0.389 58.453 58.000 0.107 0.000 1.390 205 F CB -0.441 38.512 39.000 -0.078 0.000 1.077 205 F HN -0.087 nan 8.300 nan 0.000 0.517 206 Q N 0.607 120.572 119.800 0.275 0.000 2.376 206 Q HA -0.043 4.297 4.340 -0.000 0.000 0.211 206 Q C 1.511 177.604 176.000 0.154 0.000 0.986 206 Q CA 1.118 57.029 55.803 0.181 0.000 0.886 206 Q CB -0.459 28.367 28.738 0.147 0.000 0.927 206 Q HN 0.430 nan 8.270 nan 0.000 0.457 207 G N -0.238 108.664 108.800 0.170 0.000 2.695 207 G HA2 0.082 4.042 3.960 -0.000 0.000 0.213 207 G HA3 0.082 4.042 3.960 -0.000 0.000 0.213 207 G C -0.147 174.848 174.900 0.158 0.000 1.406 207 G CA 0.135 45.321 45.100 0.143 0.000 1.049 207 G HN 0.337 nan 8.290 nan 0.000 0.573 208 D N -0.754 119.732 120.400 0.143 0.000 2.402 208 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 208 D C 1.078 177.473 176.300 0.159 0.000 1.128 208 D CA -0.356 53.731 54.000 0.145 0.000 0.833 208 D CB -0.127 40.737 40.800 0.108 0.000 0.971 208 D HN 0.226 nan 8.370 nan 0.000 0.503 209 N N 0.942 119.755 118.700 0.188 0.000 2.036 209 N HA -0.219 4.521 4.740 -0.000 0.000 0.199 209 N C 1.371 176.957 175.510 0.126 0.000 1.036 209 N CA 1.334 54.522 53.050 0.229 0.000 0.870 209 N CB -0.379 38.284 38.487 0.292 0.000 1.055 209 N HN 0.435 nan 8.380 nan 0.000 0.436 210 W N 2.060 123.345 121.300 -0.025 0.000 2.338 210 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 210 W C 1.915 178.367 176.519 -0.111 0.000 1.212 210 W CA 1.155 58.416 57.345 -0.141 0.000 1.264 210 W CB 0.042 29.491 29.460 -0.018 0.000 1.142 210 W HN 0.224 nan 8.180 nan 0.000 0.512 211 Q N 0.041 119.921 119.800 0.133 0.000 2.079 211 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 211 Q C 2.353 178.314 176.000 -0.065 0.000 0.974 211 Q CA 1.814 57.650 55.803 0.054 0.000 0.840 211 Q CB -1.368 27.429 28.738 0.098 0.000 0.898 211 Q HN 0.320 nan 8.270 nan 0.000 0.430 212 A N 1.195 123.989 122.820 -0.044 0.000 2.019 212 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 212 A C 2.169 179.657 177.584 -0.161 0.000 1.164 212 A CA 1.370 53.386 52.037 -0.034 0.000 0.644 212 A CB -0.415 18.625 19.000 0.068 0.000 0.805 212 A HN 0.211 nan 8.150 nan 0.000 0.449 213 R N -0.304 119.892 120.500 -0.506 0.000 2.119 213 R HA -0.049 4.291 4.340 -0.000 0.000 0.222 213 R C 1.740 177.638 176.300 -0.670 0.000 1.088 213 R CA 1.254 56.759 56.100 -0.992 0.000 0.984 213 R CB -0.156 28.995 30.300 -1.915 0.000 0.884 213 R HN 0.673 nan 8.270 nan 0.000 0.447 214 E N -0.690 119.206 120.200 -0.506 0.000 2.150 214 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 214 E C 1.601 178.087 176.600 -0.189 0.000 0.985 214 E CA 1.498 57.718 56.400 -0.300 0.000 0.814 214 E CB 0.103 29.715 29.700 -0.148 0.000 0.752 214 E HN 0.288 nan 8.360 nan 0.000 0.466 215 T N 1.549 116.009 114.554 -0.156 0.000 2.833 215 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 215 T C 1.802 176.443 174.700 -0.098 0.000 1.054 215 T CA 0.573 62.615 62.100 -0.095 0.000 1.135 215 T CB -0.050 68.784 68.868 -0.057 0.000 0.869 215 T HN 0.136 nan 8.240 nan 0.000 0.466 216 L N 0.283 121.429 121.223 -0.127 0.000 2.056 216 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 216 L C 2.301 179.097 176.870 -0.125 0.000 1.078 216 L CA 1.228 56.010 54.840 -0.098 0.000 0.749 216 L CB -0.311 41.705 42.059 -0.071 0.000 0.901 216 L HN 0.367 nan 8.230 nan 0.000 0.433 217 C N -0.644 118.554 119.300 -0.171 0.000 2.448 217 C HA -0.090 4.370 4.460 -0.000 0.000 0.280 217 C C 2.602 177.521 174.990 -0.118 0.000 1.398 217 C CA 0.271 59.196 59.018 -0.156 0.000 1.774 217 C CB -0.631 27.000 27.740 -0.182 0.000 1.888 217 C HN 0.561 nan 8.230 nan 0.000 0.519 218 Q N 0.739 120.477 119.800 -0.102 0.000 2.096 218 Q HA -0.021 4.319 4.340 -0.000 0.000 0.197 218 Q C 2.536 178.503 176.000 -0.054 0.000 0.964 218 Q CA 1.512 57.273 55.803 -0.070 0.000 0.838 218 Q CB -0.258 28.442 28.738 -0.063 0.000 0.906 218 Q HN 0.699 nan 8.270 nan 0.000 0.444 219 A N 0.986 123.766 122.820 -0.067 0.000 1.902 219 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 219 A C 2.005 179.535 177.584 -0.090 0.000 1.181 219 A CA 0.885 52.892 52.037 -0.051 0.000 0.623 219 A CB -0.696 18.268 19.000 -0.060 0.000 0.818 219 A HN 0.348 nan 8.150 nan 0.000 0.443 220 L N -0.691 120.439 121.223 -0.155 0.000 2.083 220 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 220 L C 2.863 179.572 176.870 -0.269 0.000 1.083 220 L CA 1.612 56.288 54.840 -0.273 0.000 0.752 220 L CB -0.628 41.298 42.059 -0.221 0.000 0.899 220 L HN 0.463 nan 8.230 nan 0.000 0.433 221 A N -1.413 121.312 122.820 -0.158 0.000 2.067 221 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 221 A C 2.007 179.524 177.584 -0.111 0.000 1.158 221 A CA 1.259 53.217 52.037 -0.133 0.000 0.661 221 A CB -0.610 18.343 19.000 -0.079 0.000 0.801 221 A HN 0.590 nan 8.150 nan 0.000 0.452 222 Y N 1.489 121.683 120.300 -0.177 0.000 2.231 222 Y HA -0.125 4.425 4.550 -0.000 0.000 0.294 222 Y C 2.793 178.587 175.900 -0.178 0.000 1.120 222 Y CA 1.589 59.602 58.100 -0.145 0.000 1.141 222 Y CB -0.551 37.836 38.460 -0.121 0.000 1.022 222 Y HN 0.376 nan 8.280 nan 0.000 0.523 223 S N -0.472 114.944 115.700 -0.473 0.000 2.355 223 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 223 S C 2.062 176.286 174.600 -0.627 0.000 1.031 223 S CA 1.437 59.242 58.200 -0.657 0.000 0.993 223 S CB -1.314 61.427 63.200 -0.765 0.000 0.859 223 S HN 0.249 nan 8.310 nan 0.000 0.453 224 V N 4.214 123.776 119.914 -0.587 0.000 2.250 224 V HA -0.150 3.970 4.120 -0.000 0.000 0.253 224 V C 0.181 176.137 176.094 -0.231 0.000 1.065 224 V CA 2.462 64.558 62.300 -0.340 0.000 1.039 224 V CB -1.630 29.998 31.823 -0.325 0.000 0.647 224 V HN 0.540 nan 8.190 nan 0.000 0.446 225 P HA -0.051 nan 4.420 nan 0.000 0.224 225 P C 1.825 179.099 177.300 -0.044 0.000 1.157 225 P CA 1.807 64.841 63.100 -0.110 0.000 0.799 225 P CB 0.014 31.649 31.700 -0.108 0.000 0.809 226 S N -1.167 114.384 115.700 -0.248 0.000 2.446 226 S HA 0.220 4.690 4.470 -0.000 0.000 0.225 226 S C 1.896 176.449 174.600 -0.079 0.000 1.016 226 S CA 1.241 59.287 58.200 -0.256 0.000 0.943 226 S CB -1.147 61.637 63.200 -0.693 0.000 0.786 226 S HN 0.295 nan 8.310 nan 0.000 0.508 227 G N 1.431 110.236 108.800 0.010 0.000 2.284 227 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.230 227 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.230 227 G C 0.007 175.097 174.900 0.316 0.000 1.021 227 G CA 0.213 45.450 45.100 0.228 0.000 0.619 227 G HN 0.639 nan 8.290 nan 0.000 0.510 228 D N 0.515 120.983 120.400 0.113 0.000 2.441 228 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 228 D C 0.892 177.304 176.300 0.187 0.000 1.257 228 D CA -0.327 53.787 54.000 0.190 0.000 1.027 228 D CB -0.331 40.584 40.800 0.193 0.000 1.084 228 D HN 0.443 nan 8.370 nan 0.000 0.514 229 W N 2.021 123.378 121.300 0.094 0.000 2.658 229 W HA -0.045 4.615 4.660 -0.000 0.000 0.263 229 W C 1.601 178.209 176.519 0.149 0.000 1.274 229 W CA -0.179 57.222 57.345 0.094 0.000 1.343 229 W CB -0.618 28.883 29.460 0.069 0.000 1.106 229 W HN 0.478 nan 8.180 nan 0.000 0.615 230 Y N 1.592 122.033 120.300 0.236 0.000 2.651 230 Y HA -0.165 4.385 4.550 -0.000 0.000 0.296 230 Y C 2.368 178.336 175.900 0.114 0.000 1.150 230 Y CA 1.052 59.243 58.100 0.151 0.000 1.348 230 Y CB -0.658 37.873 38.460 0.117 0.000 0.983 230 Y HN -0.036 nan 8.280 nan 0.000 0.555 231 S N -1.041 114.679 115.700 0.033 0.000 2.489 231 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 231 S C 1.752 176.318 174.600 -0.058 0.000 0.995 231 S CA 0.808 58.981 58.200 -0.046 0.000 0.934 231 S CB -0.739 62.531 63.200 0.116 0.000 0.771 231 S HN 0.512 nan 8.310 nan 0.000 0.522 232 L N 0.498 121.715 121.223 -0.010 0.000 2.376 232 L HA 0.080 4.420 4.340 -0.000 0.000 0.219 232 L C 2.376 179.247 176.870 0.002 0.000 1.133 232 L CA 0.198 55.038 54.840 -0.001 0.000 0.816 232 L CB -0.604 41.480 42.059 0.042 0.000 0.933 232 L HN 0.294 nan 8.230 nan 0.000 0.449 233 L N 0.805 122.011 121.223 -0.029 0.000 2.064 233 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 233 L C 2.642 179.501 176.870 -0.018 0.000 1.077 233 L CA 2.257 57.083 54.840 -0.025 0.000 0.766 233 L CB -0.863 41.123 42.059 -0.120 0.000 0.890 233 L HN 0.240 nan 8.230 nan 0.000 0.435 234 A N -1.216 121.575 122.820 -0.049 0.000 1.930 234 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 234 A C 2.408 180.002 177.584 0.017 0.000 1.175 234 A CA 1.698 53.722 52.037 -0.021 0.000 0.627 234 A CB -0.971 18.001 19.000 -0.046 0.000 0.815 234 A HN 0.558 nan 8.150 nan 0.000 0.443 235 A N -0.626 122.199 122.820 0.009 0.000 1.968 235 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 235 A C 2.115 179.730 177.584 0.053 0.000 1.169 235 A CA 1.388 53.439 52.037 0.024 0.000 0.638 235 A CB -0.370 18.631 19.000 0.002 0.000 0.812 235 A HN 0.458 nan 8.150 nan 0.000 0.446 236 L N -1.140 120.119 121.223 0.060 0.000 2.200 236 L HA 0.064 4.403 4.340 -0.000 0.000 0.200 236 L C 1.226 178.153 176.870 0.095 0.000 1.072 236 L CA 0.138 55.023 54.840 0.074 0.000 0.787 236 L CB -0.397 41.709 42.059 0.079 0.000 0.957 236 L HN 0.428 nan 8.230 nan 0.000 0.459 237 N N 0.832 119.586 118.700 0.089 0.000 2.399 237 N HA -0.080 4.660 4.740 -0.000 0.000 0.284 237 N C -0.705 174.890 175.510 0.142 0.000 1.283 237 N CA 0.145 53.250 53.050 0.091 0.000 0.972 237 N CB -0.014 38.509 38.487 0.059 0.000 1.328 237 N HN 0.208 nan 8.380 nan 0.000 0.486 238 H N 1.572 120.649 119.070 0.012 0.000 3.024 238 H HA -0.009 4.546 4.556 -0.000 0.000 0.324 238 H C 0.011 175.340 175.328 0.001 0.000 1.347 238 H CA -0.453 55.601 56.048 0.009 0.000 1.182 238 H CB 1.193 30.964 29.762 0.015 0.000 1.889 238 H HN 0.474 nan 8.280 nan 0.000 0.528 239 E N 1.164 121.524 120.200 0.267 0.000 2.160 239 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 239 E C 0.290 177.024 176.600 0.224 0.000 0.991 239 E CA 1.046 57.568 56.400 0.202 0.000 0.810 239 E CB 0.322 30.076 29.700 0.091 0.000 0.742 239 E HN 0.441 nan 8.360 nan 0.000 0.466 240 Q N -0.260 119.739 119.800 0.331 0.000 2.387 240 Q HA 0.114 4.454 4.340 -0.000 0.000 0.211 240 Q C 1.489 177.435 176.000 -0.090 0.000 0.952 240 Q CA 0.515 56.295 55.803 -0.039 0.000 0.957 240 Q CB 0.120 28.688 28.738 -0.283 0.000 1.002 240 Q HN 0.313 nan 8.270 nan 0.000 0.502 241 A N 2.488 125.316 122.820 0.014 0.000 1.903 241 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 241 A C -0.253 177.301 177.584 -0.051 0.000 1.191 241 A CA 1.688 53.725 52.037 0.001 0.000 0.638 241 A CB -1.440 17.584 19.000 0.041 0.000 0.823 241 A HN 0.340 nan 8.150 nan 0.000 0.451 242 P HA -0.128 nan 4.420 nan 0.000 0.216 242 P C 1.583 178.786 177.300 -0.162 0.000 1.153 242 P CA 1.967 65.017 63.100 -0.083 0.000 0.848 242 P CB -0.226 31.428 31.700 -0.076 0.000 0.787 243 A N 0.326 122.985 122.820 -0.269 0.000 1.972 243 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 243 A C 2.418 179.534 177.584 -0.780 0.000 1.169 243 A CA 1.259 52.997 52.037 -0.499 0.000 0.635 243 A CB -1.047 17.608 19.000 -0.575 0.000 0.810 243 A HN 0.099 nan 8.150 nan 0.000 0.446 244 R N -1.164 119.036 120.500 -0.500 0.000 2.093 244 R HA 0.039 4.379 4.340 -0.000 0.000 0.224 244 R C 1.772 178.058 176.300 -0.022 0.000 1.101 244 R CA 0.809 56.761 56.100 -0.247 0.000 0.979 244 R CB -0.325 29.942 30.300 -0.055 0.000 0.877 244 R HN 0.337 nan 8.270 nan 0.000 0.441 245 L N 0.380 121.591 121.223 -0.020 0.000 2.083 245 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 245 L C 2.311 179.237 176.870 0.094 0.000 1.083 245 L CA 1.870 56.744 54.840 0.057 0.000 0.752 245 L CB -1.218 40.872 42.059 0.051 0.000 0.899 245 L HN 0.247 nan 8.230 nan 0.000 0.433 246 H N -1.589 117.440 119.070 -0.069 0.000 2.326 246 H HA -0.214 4.342 4.556 -0.000 0.000 0.301 246 H C 1.968 177.335 175.328 0.065 0.000 1.081 246 H CA 1.807 57.829 56.048 -0.044 0.000 1.334 246 H CB -0.163 29.513 29.762 -0.143 0.000 1.385 246 H HN 0.171 nan 8.280 nan 0.000 0.504 247 W N 0.592 121.800 121.300 -0.152 0.000 2.317 247 W HA -0.194 4.466 4.660 -0.000 0.000 0.318 247 W C 2.490 178.918 176.519 -0.152 0.000 1.227 247 W CA 1.382 58.590 57.345 -0.229 0.000 1.269 247 W CB -1.432 27.920 29.460 -0.180 0.000 1.155 247 W HN 0.359 nan 8.180 nan 0.000 0.484 248 L N 0.992 122.317 121.223 0.170 0.000 2.187 248 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 248 L C 2.230 179.162 176.870 0.103 0.000 1.100 248 L CA 2.505 57.417 54.840 0.120 0.000 0.765 248 L CB -1.026 41.117 42.059 0.140 0.000 0.904 248 L HN -0.089 nan 8.230 nan 0.000 0.437 249 A N -1.108 121.762 122.820 0.085 0.000 1.898 249 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 249 A C 2.373 179.983 177.584 0.043 0.000 1.183 249 A CA 1.739 53.825 52.037 0.081 0.000 0.622 249 A CB -1.261 17.804 19.000 0.109 0.000 0.824 249 A HN 0.595 nan 8.150 nan 0.000 0.444 250 T N -1.189 113.353 114.554 -0.020 0.000 2.803 250 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 250 T C 1.796 176.498 174.700 0.004 0.000 1.052 250 T CA 1.574 63.656 62.100 -0.029 0.000 1.136 250 T CB -0.575 68.241 68.868 -0.087 0.000 0.864 250 T HN 0.279 nan 8.240 nan 0.000 0.467 251 L N -0.432 120.798 121.223 0.012 0.000 2.093 251 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 251 L C 2.669 179.573 176.870 0.056 0.000 1.085 251 L CA 0.470 55.322 54.840 0.019 0.000 0.755 251 L CB -0.525 41.539 42.059 0.009 0.000 0.904 251 L HN 0.227 nan 8.230 nan 0.000 0.435 252 L N -0.917 120.354 121.223 0.080 0.000 2.056 252 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 252 L C 2.438 179.359 176.870 0.084 0.000 1.078 252 L CA 1.727 56.630 54.840 0.104 0.000 0.749 252 L CB -0.763 41.365 42.059 0.116 0.000 0.901 252 L HN 0.259 nan 8.230 nan 0.000 0.433 253 M N -0.179 119.459 119.600 0.063 0.000 2.126 253 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 253 M C 1.881 178.214 176.300 0.055 0.000 1.073 253 M CA 1.893 57.223 55.300 0.050 0.000 1.103 253 M CB -0.654 31.968 32.600 0.038 0.000 1.284 253 M HN 0.191 nan 8.290 nan 0.000 0.420 254 D N 0.194 120.620 120.400 0.044 0.000 2.192 254 D HA -0.251 4.389 4.640 -0.000 0.000 0.189 254 D C 1.926 178.263 176.300 0.061 0.000 1.007 254 D CA 2.164 56.189 54.000 0.041 0.000 0.859 254 D CB -0.659 40.155 40.800 0.024 0.000 0.936 254 D HN 0.563 nan 8.370 nan 0.000 0.447 255 A N 0.513 123.380 122.820 0.077 0.000 1.908 255 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 255 A C 2.451 180.149 177.584 0.191 0.000 1.181 255 A CA 1.050 53.150 52.037 0.105 0.000 0.627 255 A CB -0.831 18.246 19.000 0.128 0.000 0.818 255 A HN 0.259 nan 8.150 nan 0.000 0.445 256 L N -0.641 120.693 121.223 0.184 0.000 2.017 256 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 256 L C 2.614 179.625 176.870 0.235 0.000 1.073 256 L CA 1.844 56.817 54.840 0.221 0.000 0.745 256 L CB -0.291 41.830 42.059 0.104 0.000 0.894 256 L HN 0.387 nan 8.230 nan 0.000 0.432 257 K N -0.684 119.789 120.400 0.122 0.000 2.103 257 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 257 K C 2.170 178.856 176.600 0.145 0.000 1.048 257 K CA 1.332 57.675 56.287 0.094 0.000 0.930 257 K CB -0.239 32.286 32.500 0.042 0.000 0.716 257 K HN 0.214 nan 8.250 nan 0.000 0.444 258 R N 0.427 120.989 120.500 0.104 0.000 2.152 258 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 258 R C 2.031 178.350 176.300 0.032 0.000 1.117 258 R CA 1.173 57.294 56.100 0.037 0.000 0.981 258 R CB -0.062 30.218 30.300 -0.033 0.000 0.870 258 R HN 0.343 nan 8.270 nan 0.000 0.451 259 H N -0.994 118.144 119.070 0.114 0.000 2.457 259 H HA -0.073 4.483 4.556 -0.000 0.000 0.294 259 H C 0.947 176.257 175.328 -0.031 0.000 1.064 259 H CA 1.150 57.227 56.048 0.048 0.000 1.330 259 H CB 0.205 30.001 29.762 0.057 0.000 1.395 259 H HN 0.451 nan 8.280 nan 0.000 0.541 260 H N -0.880 118.261 119.070 0.119 0.000 2.529 260 H HA 0.127 4.683 4.556 -0.000 0.000 0.277 260 H C 1.002 176.352 175.328 0.037 0.000 1.004 260 H CA 0.394 56.482 56.048 0.067 0.000 1.167 260 H CB 0.812 30.606 29.762 0.053 0.000 1.445 260 H HN 0.413 nan 8.280 nan 0.000 0.554 261 G N 1.630 110.500 108.800 0.116 0.000 2.246 261 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 261 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 261 G C 0.298 175.234 174.900 0.060 0.000 1.055 261 G CA 0.236 45.372 45.100 0.060 0.000 0.851 261 G HN 0.596 nan 8.290 nan 0.000 0.500 262 A N -0.277 122.586 122.820 0.071 0.000 2.354 262 A HA 0.842 5.162 4.320 -0.000 0.000 0.281 262 A C 1.597 179.198 177.584 0.029 0.000 1.174 262 A CA 0.856 52.921 52.037 0.047 0.000 0.828 262 A CB 0.627 19.653 19.000 0.043 0.000 1.099 262 A HN 1.812 nan 8.150 nan 0.000 0.516 263 A N 2.544 125.376 122.820 0.020 0.000 1.883 263 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 263 A C 1.300 178.890 177.584 0.010 0.000 1.186 263 A CA 1.063 53.107 52.037 0.012 0.000 0.624 263 A CB -0.376 18.629 19.000 0.009 0.000 0.822 263 A HN 0.779 nan 8.150 nan 0.000 0.444 264 Q N -0.084 119.722 119.800 0.009 0.000 2.313 264 Q HA 0.447 4.787 4.340 -0.000 0.000 0.266 264 Q C -1.138 174.868 176.000 0.011 0.000 0.989 264 Q CA 0.206 56.014 55.803 0.007 0.000 0.890 264 Q CB 1.367 30.107 28.738 0.004 0.000 1.200 264 Q HN 0.183 nan 8.270 nan 0.000 0.396 265 V N 2.297 122.217 119.914 0.010 0.000 2.686 265 V HA 0.135 4.255 4.120 -0.000 0.000 0.306 265 V C 0.852 176.954 176.094 0.012 0.000 1.065 265 V CA -0.364 61.943 62.300 0.012 0.000 0.894 265 V CB 2.127 33.956 31.823 0.010 0.000 1.004 265 V HN 0.836 nan 8.190 nan 0.000 0.424 266 T N 2.155 116.716 114.554 0.013 0.000 2.812 266 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 266 T C 0.929 175.638 174.700 0.014 0.000 1.042 266 T CA 1.150 63.259 62.100 0.015 0.000 1.140 266 T CB -0.105 68.770 68.868 0.012 0.000 0.870 266 T HN 0.624 nan 8.240 nan 0.000 0.445 267 N N 2.768 121.469 118.700 0.001 0.000 3.298 267 N HA 0.164 4.904 4.740 -0.000 0.000 0.292 267 N C 1.287 176.800 175.510 0.005 0.000 1.271 267 N CA -0.028 53.017 53.050 -0.008 0.000 1.184 267 N CB 1.140 39.604 38.487 -0.039 0.000 1.452 267 N HN 0.265 nan 8.380 nan 0.000 0.534 268 V N -2.380 117.548 119.914 0.023 0.000 2.809 268 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 268 V C 1.778 177.892 176.094 0.034 0.000 1.080 268 V CA 1.172 63.487 62.300 0.026 0.000 1.102 268 V CB -0.323 31.519 31.823 0.031 0.000 0.705 268 V HN 0.211 nan 8.190 nan 0.000 0.475 269 D N 1.833 122.264 120.400 0.053 0.000 2.158 269 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 269 D C 1.148 177.467 176.300 0.032 0.000 0.995 269 D CA 2.100 56.145 54.000 0.075 0.000 0.846 269 D CB 0.006 40.867 40.800 0.101 0.000 0.941 269 D HN 0.689 nan 8.370 nan 0.000 0.456 270 V N -3.284 116.630 119.914 0.000 0.000 2.637 270 V HA 0.375 4.495 4.120 -0.000 0.000 0.296 270 V C -2.028 174.055 176.094 -0.019 0.000 1.118 270 V CA -0.936 61.354 62.300 -0.016 0.000 1.230 270 V CB 0.999 32.796 31.823 -0.043 0.000 1.360 270 V HN -0.132 nan 8.190 nan 0.000 0.620 271 P HA -0.151 nan 4.420 nan 0.000 0.218 271 P C 1.736 179.027 177.300 -0.015 0.000 1.146 271 P CA 2.249 65.344 63.100 -0.009 0.000 0.820 271 P CB 0.054 31.752 31.700 -0.003 0.000 0.778 272 G N 0.046 108.836 108.800 -0.017 0.000 2.432 272 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 272 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 272 G C 1.479 176.360 174.900 -0.032 0.000 1.135 272 G CA 0.419 45.507 45.100 -0.020 0.000 0.767 272 G HN 0.228 nan 8.290 nan 0.000 0.550 273 L N 1.292 122.491 121.223 -0.040 0.000 1.993 273 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 273 L C 3.034 179.879 176.870 -0.041 0.000 1.074 273 L CA 2.124 56.930 54.840 -0.056 0.000 0.746 273 L CB -1.030 40.990 42.059 -0.066 0.000 0.896 273 L HN 0.197 nan 8.230 nan 0.000 0.435 274 V N -0.415 119.484 119.914 -0.025 0.000 2.546 274 V HA -0.251 3.869 4.120 -0.000 0.000 0.254 274 V C 2.342 178.431 176.094 -0.008 0.000 1.076 274 V CA 1.925 64.221 62.300 -0.007 0.000 1.087 274 V CB -1.364 30.458 31.823 -0.001 0.000 0.674 274 V HN 0.533 nan 8.190 nan 0.000 0.470 275 A N 0.245 123.054 122.820 -0.017 0.000 1.825 275 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 275 A C 2.281 179.863 177.584 -0.003 0.000 1.206 275 A CA 1.820 53.846 52.037 -0.018 0.000 0.609 275 A CB -0.995 17.996 19.000 -0.014 0.000 0.851 275 A HN 0.706 nan 8.150 nan 0.000 0.445 276 E N -0.327 119.865 120.200 -0.013 0.000 2.086 276 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 276 E C 1.965 178.544 176.600 -0.035 0.000 1.012 276 E CA 1.445 57.828 56.400 -0.028 0.000 0.812 276 E CB -0.277 29.342 29.700 -0.135 0.000 0.743 276 E HN 0.540 nan 8.360 nan 0.000 0.453 277 L N 0.251 121.450 121.223 -0.039 0.000 1.978 277 L HA -0.278 4.062 4.340 -0.000 0.000 0.218 277 L C 2.558 179.506 176.870 0.129 0.000 1.075 277 L CA 1.772 56.634 54.840 0.038 0.000 0.767 277 L CB -0.453 41.638 42.059 0.054 0.000 0.890 277 L HN 0.304 nan 8.230 nan 0.000 0.434 278 A N -0.460 122.416 122.820 0.093 0.000 2.024 278 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 278 A C 1.897 179.554 177.584 0.122 0.000 1.164 278 A CA 1.930 54.022 52.037 0.091 0.000 0.643 278 A CB -0.620 18.295 19.000 -0.143 0.000 0.806 278 A HN 0.585 nan 8.150 nan 0.000 0.451 279 N N -0.238 118.543 118.700 0.134 0.000 2.135 279 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 279 N C 1.438 177.096 175.510 0.246 0.000 1.027 279 N CA 1.580 54.738 53.050 0.180 0.000 0.849 279 N CB -0.692 37.919 38.487 0.207 0.000 1.002 279 N HN 0.741 nan 8.380 nan 0.000 0.425 280 H N -0.227 118.893 119.070 0.085 0.000 2.529 280 H HA 0.184 4.740 4.556 -0.000 0.000 0.277 280 H C 0.085 175.477 175.328 0.107 0.000 0.999 280 H CA 0.244 56.347 56.048 0.091 0.000 1.256 280 H CB 0.639 30.460 29.762 0.099 0.000 1.402 280 H HN 0.027 nan 8.280 nan 0.000 0.566 281 L N 2.045 123.427 121.223 0.264 0.000 2.372 281 L HA 0.197 4.537 4.340 -0.000 0.000 0.274 281 L C 0.403 177.365 176.870 0.153 0.000 0.988 281 L CA -0.768 54.181 54.840 0.182 0.000 0.833 281 L CB 1.921 44.086 42.059 0.177 0.000 1.236 281 L HN 0.090 nan 8.230 nan 0.000 0.410 282 S N 2.906 118.623 115.700 0.030 0.000 2.560 282 S HA 0.111 4.581 4.470 -0.000 0.000 0.276 282 S C -1.353 173.090 174.600 -0.263 0.000 1.350 282 S CA -0.742 57.387 58.200 -0.119 0.000 1.024 282 S CB 0.382 63.525 63.200 -0.095 0.000 0.864 282 S HN 0.585 nan 8.310 nan 0.000 0.536 283 P HA -0.102 nan 4.420 nan 0.000 0.222 283 P C 1.436 178.644 177.300 -0.152 0.000 1.147 283 P CA 1.409 64.280 63.100 -0.382 0.000 0.790 283 P CB -0.231 31.235 31.700 -0.391 0.000 0.780 284 S N 0.035 115.649 115.700 -0.144 0.000 2.362 284 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 284 S C 2.286 176.813 174.600 -0.121 0.000 1.032 284 S CA 0.273 58.404 58.200 -0.116 0.000 0.973 284 S CB -1.030 62.100 63.200 -0.116 0.000 0.849 284 S HN -0.038 nan 8.310 nan 0.000 0.465 285 R N 0.991 121.425 120.500 -0.110 0.000 2.096 285 R HA 0.014 4.354 4.340 -0.000 0.000 0.240 285 R C 2.361 178.619 176.300 -0.071 0.000 1.139 285 R CA 1.774 57.816 56.100 -0.097 0.000 0.952 285 R CB -0.714 29.553 30.300 -0.055 0.000 0.854 285 R HN 0.463 nan 8.270 nan 0.000 0.436 286 L N 0.147 121.347 121.223 -0.037 0.000 2.017 286 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 286 L C 2.688 179.552 176.870 -0.010 0.000 1.073 286 L CA 1.253 56.097 54.840 0.007 0.000 0.745 286 L CB -0.549 41.540 42.059 0.049 0.000 0.894 286 L HN 0.322 nan 8.230 nan 0.000 0.432 287 Q N -0.167 119.609 119.800 -0.040 0.000 2.045 287 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 287 Q C 2.404 178.362 176.000 -0.070 0.000 0.991 287 Q CA 2.027 57.801 55.803 -0.048 0.000 0.851 287 Q CB -0.490 28.207 28.738 -0.069 0.000 0.911 287 Q HN 0.562 nan 8.270 nan 0.000 0.418 288 A N 1.211 123.949 122.820 -0.137 0.000 1.869 288 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 288 A C 2.177 179.728 177.584 -0.055 0.000 1.203 288 A CA 1.869 53.773 52.037 -0.222 0.000 0.638 288 A CB -0.971 17.728 19.000 -0.501 0.000 0.831 288 A HN 0.371 nan 8.150 nan 0.000 0.450 289 I N -0.732 119.850 120.570 0.020 0.000 2.163 289 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 289 I C 2.521 178.682 176.117 0.074 0.000 1.085 289 I CA 1.320 62.670 61.300 0.084 0.000 1.347 289 I CB -0.475 37.525 38.000 0.000 0.000 1.044 289 I HN 0.358 nan 8.210 nan 0.000 0.408 290 L N 0.792 122.047 121.223 0.054 0.000 2.051 290 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 290 L C 2.496 179.410 176.870 0.074 0.000 1.076 290 L CA 2.005 56.885 54.840 0.067 0.000 0.758 290 L CB -0.768 41.321 42.059 0.049 0.000 0.890 290 L HN 0.362 nan 8.230 nan 0.000 0.433 291 G N -1.096 107.732 108.800 0.046 0.000 2.414 291 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 291 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 291 G C 0.995 175.935 174.900 0.066 0.000 1.188 291 G CA 0.895 46.022 45.100 0.044 0.000 0.783 291 G HN 0.355 nan 8.290 nan 0.000 0.537 292 D N 0.051 120.490 120.400 0.065 0.000 2.123 292 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 292 D C 2.675 179.042 176.300 0.112 0.000 0.992 292 D CA 0.736 54.791 54.000 0.092 0.000 0.833 292 D CB -0.291 40.590 40.800 0.134 0.000 0.954 292 D HN 0.178 nan 8.370 nan 0.000 0.455 293 V N -0.063 119.918 119.914 0.112 0.000 2.343 293 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 293 V C 2.552 178.719 176.094 0.122 0.000 1.051 293 V CA 1.245 63.615 62.300 0.117 0.000 1.036 293 V CB -0.402 31.495 31.823 0.124 0.000 0.654 293 V HN 0.389 nan 8.190 nan 0.000 0.451 294 C N -0.936 118.447 119.300 0.138 0.000 2.436 294 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 294 C C 2.623 177.719 174.990 0.177 0.000 1.241 294 C CA 0.990 60.099 59.018 0.151 0.000 1.721 294 C CB -1.232 26.609 27.740 0.169 0.000 2.043 294 C HN 0.615 nan 8.230 nan 0.000 0.472 295 H N -0.687 118.414 119.070 0.051 0.000 2.357 295 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 295 H C 2.086 177.437 175.328 0.039 0.000 1.082 295 H CA 1.389 57.464 56.048 0.045 0.000 1.342 295 H CB -0.028 29.769 29.762 0.059 0.000 1.389 295 H HN 0.350 nan 8.280 nan 0.000 0.511 296 I N 0.682 121.350 120.570 0.163 0.000 2.361 296 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 296 I C 2.662 178.822 176.117 0.071 0.000 1.133 296 I CA 0.949 62.309 61.300 0.101 0.000 1.413 296 I CB -0.276 37.776 38.000 0.088 0.000 1.073 296 I HN 0.099 nan 8.210 nan 0.000 0.424 297 R N 0.325 120.866 120.500 0.069 0.000 2.092 297 R HA -0.197 4.143 4.340 -0.000 0.000 0.231 297 R C 2.284 178.593 176.300 0.015 0.000 1.119 297 R CA 1.437 57.561 56.100 0.039 0.000 0.970 297 R CB -0.216 30.108 30.300 0.040 0.000 0.864 297 R HN 0.378 nan 8.270 nan 0.000 0.440 298 E N 1.084 121.293 120.200 0.015 0.000 2.072 298 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 298 E C 1.700 178.295 176.600 -0.007 0.000 0.985 298 E CA 1.520 57.911 56.400 -0.015 0.000 0.801 298 E CB -0.028 29.641 29.700 -0.051 0.000 0.750 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 Q N 0.300 120.109 119.800 0.014 0.000 2.226 299 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 299 Q C 2.533 178.539 176.000 0.010 0.000 0.975 299 Q CA 1.029 56.840 55.803 0.014 0.000 0.866 299 Q CB -0.326 28.429 28.738 0.030 0.000 0.915 299 Q HN 0.323 nan 8.270 nan 0.000 0.440 300 L N 0.045 121.275 121.223 0.012 0.000 2.027 300 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 300 L C 2.617 179.486 176.870 -0.002 0.000 1.074 300 L CA 1.137 55.982 54.840 0.009 0.000 0.745 300 L CB -0.415 41.652 42.059 0.013 0.000 0.898 300 L HN 0.286 nan 8.230 nan 0.000 0.433 301 M N -0.356 119.237 119.600 -0.011 0.000 2.077 301 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 301 M C 2.629 178.919 176.300 -0.018 0.000 1.070 301 M CA 2.110 57.398 55.300 -0.021 0.000 1.125 301 M CB -0.432 32.147 32.600 -0.035 0.000 1.339 301 M HN 0.382 nan 8.290 nan 0.000 0.409 302 S N 0.254 115.943 115.700 -0.018 0.000 2.326 302 S HA -0.010 4.460 4.470 -0.000 0.000 0.211 302 S C 0.969 175.563 174.600 -0.010 0.000 1.031 302 S CA 0.097 58.287 58.200 -0.017 0.000 0.985 302 S CB -1.147 62.040 63.200 -0.022 0.000 0.961 302 S HN 0.213 nan 8.310 nan 0.000 0.436 303 V N 3.517 123.427 119.914 -0.006 0.000 2.583 303 V HA -0.048 4.072 4.120 -0.000 0.000 0.302 303 V C 1.768 177.861 176.094 -0.001 0.000 1.033 303 V CA 0.892 63.190 62.300 -0.003 0.000 1.194 303 V CB -0.463 31.360 31.823 0.001 0.000 0.879 303 V HN 0.716 nan 8.190 nan 0.000 0.482 304 T N 3.808 118.360 114.554 -0.002 0.000 2.653 304 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 304 T C 1.066 175.766 174.700 0.001 0.000 1.037 304 T CA 1.916 64.016 62.100 -0.001 0.000 1.159 304 T CB -0.157 68.710 68.868 -0.001 0.000 0.859 304 T HN 1.110 nan 8.240 nan 0.000 0.449 305 G N 0.129 108.930 108.800 0.002 0.000 4.574 305 G HA2 0.491 4.451 3.960 -0.000 0.000 0.236 305 G HA3 0.491 4.451 3.960 -0.000 0.000 0.236 305 G C -0.231 174.673 174.900 0.005 0.000 1.733 305 G CA -0.768 44.334 45.100 0.004 0.000 0.605 305 G HN 0.369 nan 8.290 nan 0.000 0.352 306 I N -0.015 120.560 120.570 0.008 0.000 3.211 306 I HA 0.199 4.368 4.170 -0.000 0.000 0.297 306 I C 0.178 176.302 176.117 0.012 0.000 1.095 306 I CA -0.977 60.329 61.300 0.010 0.000 1.239 306 I CB 0.540 38.548 38.000 0.013 0.000 1.455 306 I HN 0.052 nan 8.210 nan 0.000 0.630 307 N N 2.522 121.231 118.700 0.015 0.000 2.405 307 N HA 0.059 4.799 4.740 -0.000 0.000 0.260 307 N C 0.891 176.415 175.510 0.024 0.000 1.152 307 N CA 0.114 53.174 53.050 0.017 0.000 0.948 307 N CB 0.995 39.493 38.487 0.018 0.000 1.111 307 N HN 0.492 nan 8.380 nan 0.000 0.485 308 R N 2.807 123.322 120.500 0.024 0.000 2.091 308 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 308 R C 1.501 177.826 176.300 0.041 0.000 1.136 308 R CA 1.494 57.613 56.100 0.032 0.000 0.959 308 R CB 0.133 30.451 30.300 0.030 0.000 0.856 308 R HN 0.638 nan 8.270 nan 0.000 0.437 309 E N 0.465 120.688 120.200 0.039 0.000 2.017 309 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 309 E C 2.108 178.743 176.600 0.058 0.000 0.997 309 E CA 1.258 57.689 56.400 0.050 0.000 0.804 309 E CB -0.148 29.577 29.700 0.042 0.000 0.757 309 E HN 0.384 nan 8.360 nan 0.000 0.448 310 L N 0.552 121.801 121.223 0.044 0.000 1.970 310 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 310 L C 2.617 179.511 176.870 0.039 0.000 1.071 310 L CA 1.141 56.004 54.840 0.038 0.000 0.751 310 L CB -0.379 41.694 42.059 0.024 0.000 0.889 310 L HN 0.306 nan 8.230 nan 0.000 0.432 311 L N 0.352 121.597 121.223 0.036 0.000 1.978 311 L HA -0.321 4.019 4.340 -0.000 0.000 0.218 311 L C 2.386 179.285 176.870 0.049 0.000 1.075 311 L CA 2.135 56.998 54.840 0.038 0.000 0.767 311 L CB -0.581 41.501 42.059 0.038 0.000 0.890 311 L HN 0.236 nan 8.230 nan 0.000 0.434 312 I N -1.714 118.894 120.570 0.064 0.000 2.226 312 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 312 I C 2.188 178.369 176.117 0.108 0.000 1.100 312 I CA 1.672 63.023 61.300 0.085 0.000 1.374 312 I CB -0.878 37.176 38.000 0.090 0.000 1.057 312 I HN 0.287 nan 8.210 nan 0.000 0.413 313 T N -0.111 114.513 114.554 0.117 0.000 2.759 313 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 313 T C 1.553 176.288 174.700 0.058 0.000 1.042 313 T CA 2.009 64.199 62.100 0.150 0.000 1.140 313 T CB -0.377 68.568 68.868 0.129 0.000 0.864 313 T HN 0.413 nan 8.240 nan 0.000 0.455 314 D N 0.612 121.028 120.400 0.028 0.000 2.123 314 D HA -0.005 4.635 4.640 -0.000 0.000 0.200 314 D C 2.044 178.332 176.300 -0.020 0.000 0.976 314 D CA 0.529 54.521 54.000 -0.013 0.000 0.831 314 D CB -0.365 40.431 40.800 -0.006 0.000 0.974 314 D HN 0.255 nan 8.370 nan 0.000 0.469 315 L N 0.145 121.379 121.223 0.018 0.000 1.989 315 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 315 L C 2.345 179.216 176.870 0.001 0.000 1.071 315 L CA 1.084 55.933 54.840 0.014 0.000 0.749 315 L CB -0.325 41.770 42.059 0.061 0.000 0.890 315 L HN 0.198 nan 8.230 nan 0.000 0.431 316 L N -0.410 120.859 121.223 0.078 0.000 1.943 316 L HA -0.317 4.023 4.340 -0.000 0.000 0.215 316 L C 2.639 179.538 176.870 0.049 0.000 1.074 316 L CA 1.636 56.560 54.840 0.141 0.000 0.759 316 L CB -0.888 41.336 42.059 0.276 0.000 0.888 316 L HN 0.317 nan 8.230 nan 0.000 0.433 317 L N -0.530 120.690 121.223 -0.006 0.000 2.081 317 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 317 L C 2.876 179.659 176.870 -0.146 0.000 1.080 317 L CA 1.371 56.155 54.840 -0.094 0.000 0.754 317 L CB -0.593 41.367 42.059 -0.166 0.000 0.893 317 L HN 0.294 nan 8.230 nan 0.000 0.433 318 R N 0.518 120.901 120.500 -0.196 0.000 2.096 318 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 318 R C 2.314 178.222 176.300 -0.653 0.000 1.127 318 R CA 1.311 57.191 56.100 -0.366 0.000 0.968 318 R CB -0.196 29.902 30.300 -0.336 0.000 0.861 318 R HN 0.345 nan 8.270 nan 0.000 0.440 319 I N 0.805 121.091 120.570 -0.473 0.000 2.226 319 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 319 I C 1.808 177.644 176.117 -0.469 0.000 1.100 319 I CA 1.531 62.519 61.300 -0.520 0.000 1.374 319 I CB -0.227 37.516 38.000 -0.428 0.000 1.057 319 I HN 0.289 nan 8.210 nan 0.000 0.413 320 E N -0.589 119.430 120.200 -0.303 0.000 2.268 320 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 320 E C 1.818 178.369 176.600 -0.082 0.000 0.995 320 E CA 0.808 57.106 56.400 -0.170 0.000 0.836 320 E CB -0.093 29.593 29.700 -0.023 0.000 0.763 320 E HN 0.485 nan 8.360 nan 0.000 0.491 321 H N -0.894 118.042 119.070 -0.223 0.000 2.512 321 H HA -0.051 4.505 4.556 -0.000 0.000 0.279 321 H C 1.080 176.409 175.328 0.000 0.000 0.999 321 H CA 0.973 56.949 56.048 -0.121 0.000 1.283 321 H CB 0.164 29.846 29.762 -0.132 0.000 1.421 321 H HN 0.141 nan 8.280 nan 0.000 0.554 322 Y N 0.092 120.319 120.300 -0.121 0.000 2.314 322 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 322 Y C 2.229 178.018 175.900 -0.185 0.000 1.129 322 Y CA 0.604 58.606 58.100 -0.164 0.000 1.201 322 Y CB -0.649 37.718 38.460 -0.155 0.000 0.999 322 Y HN 0.204 nan 8.280 nan 0.000 0.541 323 L N -0.360 120.846 121.223 -0.028 0.000 2.275 323 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 323 L C 0.969 177.804 176.870 -0.058 0.000 1.119 323 L CA 0.727 55.532 54.840 -0.059 0.000 0.790 323 L CB -0.476 41.529 42.059 -0.090 0.000 0.919 323 L HN 0.140 nan 8.230 nan 0.000 0.443 324 Q N 0.903 120.640 119.800 -0.105 0.000 2.314 324 Q HA 0.198 4.538 4.340 -0.000 0.000 0.258 324 Q C -2.087 173.840 176.000 -0.121 0.000 0.954 324 Q CA -1.925 53.809 55.803 -0.116 0.000 0.890 324 Q CB 0.934 29.564 28.738 -0.180 0.000 1.210 324 Q HN -0.028 nan 8.270 nan 0.000 0.410 325 P HA -0.027 nan 4.420 nan 0.000 0.264 325 P C 0.410 177.667 177.300 -0.072 0.000 1.193 325 P CA 0.848 63.910 63.100 -0.063 0.000 0.763 325 P CB 0.508 32.184 31.700 -0.040 0.000 0.810 326 G N 1.306 110.066 108.800 -0.068 0.000 2.232 326 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 326 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 326 G C 0.112 174.971 174.900 -0.069 0.000 0.996 326 G CA -0.190 44.875 45.100 -0.059 0.000 0.626 326 G HN 0.523 nan 8.290 nan 0.000 0.509 327 V N 1.412 121.260 119.914 -0.111 0.000 2.637 327 V HA 0.450 4.570 4.120 -0.000 0.000 0.296 327 V C 1.073 177.123 176.094 -0.073 0.000 1.046 327 V CA 0.230 62.464 62.300 -0.110 0.000 1.066 327 V CB 1.744 33.429 31.823 -0.230 0.000 0.968 327 V HN 0.624 nan 8.190 nan 0.000 0.483 328 V N 7.746 127.635 119.914 -0.043 0.000 2.284 328 V HA 0.330 4.450 4.120 -0.000 0.000 0.260 328 V C 0.252 176.288 176.094 -0.096 0.000 1.084 328 V CA -0.395 61.867 62.300 -0.063 0.000 0.894 328 V CB -0.011 31.788 31.823 -0.040 0.000 1.119 328 V HN 0.681 nan 8.190 nan 0.000 0.484 329 L N 7.047 128.154 121.223 -0.194 0.000 2.482 329 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 329 L C -1.533 175.166 176.870 -0.285 0.000 1.228 329 L CA -1.423 53.184 54.840 -0.388 0.000 0.827 329 L CB -0.617 41.109 42.059 -0.554 0.000 1.099 329 L HN 0.372 nan 8.230 nan 0.000 0.494 330 P HA 0.241 nan 4.420 nan 0.000 0.272 330 P C -0.896 176.268 177.300 -0.227 0.000 1.240 330 P CA -0.312 62.658 63.100 -0.215 0.000 0.791 330 P CB 1.534 33.132 31.700 -0.171 0.000 0.978 331 V N 1.634 121.405 119.914 -0.239 0.000 2.709 331 V HA 0.309 4.429 4.120 -0.000 0.000 0.308 331 V C -2.106 173.764 176.094 -0.374 0.000 1.062 331 V CA -1.654 60.503 62.300 -0.239 0.000 0.901 331 V CB 1.241 32.956 31.823 -0.179 0.000 1.003 331 V HN 0.575 nan 8.190 nan 0.000 0.425 332 P HA 0.180 nan 4.420 nan 0.000 0.269 332 P C -0.528 176.570 177.300 -0.336 0.000 1.211 332 P CA 0.065 62.993 63.100 -0.287 0.000 0.781 332 P CB 0.264 31.907 31.700 -0.096 0.000 0.877 333 H N 0.613 119.689 119.070 0.010 0.000 2.570 333 H HA 0.458 5.014 4.556 -0.000 0.000 0.342 333 H C 0.807 176.149 175.328 0.023 0.000 1.245 333 H CA -0.806 55.252 56.048 0.016 0.000 1.318 333 H CB 0.496 30.274 29.762 0.027 0.000 1.694 333 H HN 0.315 nan 8.280 nan 0.000 0.592 334 L N 0.000 121.320 121.223 0.162 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.892 54.840 0.087 0.000 0.813 334 L CB 0.000 42.106 42.059 0.079 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502