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 3glh_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 LHYLXPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQXDNW 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 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 R N -0.041 120.241 120.500 -0.364 0.000 2.515 2 R HA 0.321 4.662 4.340 0.002 0.000 0.291 2 R C -1.296 174.541 176.300 -0.773 0.000 1.046 2 R CA -0.389 55.448 56.100 -0.438 0.000 0.914 2 R CB 1.699 31.812 30.300 -0.312 0.000 1.191 2 R HN 0.413 nan 8.270 nan 0.000 0.435 3 W N 5.150 126.081 121.300 -0.614 0.000 2.605 3 W HA 0.126 4.788 4.660 0.004 0.000 0.327 3 W C -0.517 175.639 176.519 -0.606 0.000 1.332 3 W CA 0.264 57.249 57.345 -0.600 0.000 1.403 3 W CB 0.051 29.269 29.460 -0.404 0.000 1.452 3 W HN 0.416 nan 8.180 nan 0.000 0.503 4 Y N 7.362 127.054 120.300 -1.013 0.000 2.316 4 Y HA 0.199 4.750 4.550 0.002 0.000 0.324 4 Y C -0.596 174.269 175.900 -1.726 0.000 1.267 4 Y CA -2.628 54.577 58.100 -1.491 0.000 1.311 4 Y CB -0.194 36.811 38.460 -2.424 0.000 1.267 4 Y HN 0.312 nan 8.280 nan 0.000 0.516 5 P HA -0.153 nan 4.420 nan 0.000 0.219 5 P C 0.847 177.811 177.300 -0.559 0.000 1.150 5 P CA 1.797 64.462 63.100 -0.724 0.000 0.814 5 P CB -0.104 31.411 31.700 -0.308 0.000 0.787 6 W N -0.019 121.026 121.300 -0.424 0.000 2.595 6 W HA 0.145 4.807 4.660 0.003 0.000 0.257 6 W C 1.614 177.958 176.519 -0.293 0.000 1.267 6 W CA 0.028 57.193 57.345 -0.299 0.000 1.300 6 W CB -1.824 27.467 29.460 -0.283 0.000 1.120 6 W HN -0.244 nan 8.180 nan 0.000 0.618 7 L N 1.895 122.733 121.223 -0.642 0.000 2.551 7 L HA -0.017 4.324 4.340 0.002 0.000 0.228 7 L C 2.839 179.574 176.870 -0.226 0.000 1.153 7 L CA 1.057 55.629 54.840 -0.447 0.000 0.851 7 L CB -0.628 40.927 42.059 -0.840 0.000 0.959 7 L HN 0.209 nan 8.230 nan 0.000 0.451 8 R N 0.288 120.618 120.500 -0.282 0.000 2.055 8 R HA -0.052 4.289 4.340 0.002 0.000 0.228 8 R C -0.599 175.796 176.300 0.158 0.000 1.143 8 R CA 0.636 56.763 56.100 0.044 0.000 0.945 8 R CB -2.234 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 0.144 177.518 177.300 0.124 0.000 1.151 9 P CA 1.808 64.966 63.100 0.098 0.000 0.849 9 P CB -0.091 31.651 31.700 0.070 0.000 0.787 10 D N -1.795 118.695 120.400 0.151 0.000 2.123 10 D HA -0.111 4.530 4.640 0.002 0.000 0.200 10 D C 1.564 177.951 176.300 0.144 0.000 0.976 10 D CA 0.777 54.896 54.000 0.198 0.000 0.831 10 D CB -1.158 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 1.613 121.579 119.950 0.027 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 -0.041 0.000 1.082 11 F CA 1.158 59.157 58.000 -0.002 0.000 1.360 11 F CB 0.108 39.199 39.000 0.152 0.000 1.041 11 F HN -0.085 nan 8.300 nan 0.000 0.512 12 E N 0.871 121.188 120.200 0.195 0.000 2.015 12 E HA -0.302 4.049 4.350 0.002 0.000 0.191 12 E C 2.155 178.716 176.600 -0.064 0.000 0.991 12 E CA 1.711 58.175 56.400 0.106 0.000 0.802 12 E CB -0.184 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 4.246 4.320 0.002 0.000 0.202 13 K C 1.925 178.397 176.600 -0.213 0.000 1.048 13 K CA 1.095 57.334 56.287 -0.079 0.000 0.948 13 K CB -0.172 32.325 32.500 -0.006 0.000 0.742 13 K HN 0.192 nan 8.250 nan 0.000 0.458 14 L N 0.409 121.432 121.223 -0.334 0.000 2.395 14 L HA -0.014 4.327 4.340 0.002 0.000 0.218 14 L C 1.931 178.188 176.870 -1.022 0.000 1.130 14 L CA 0.229 54.703 54.840 -0.610 0.000 0.826 14 L CB 0.073 41.795 42.059 -0.562 0.000 0.941 14 L HN 0.096 nan 8.230 nan 0.000 0.451 15 V N -0.703 118.701 119.914 -0.851 0.000 2.949 15 V HA 0.058 4.179 4.120 0.002 0.000 0.245 15 V C 2.426 178.203 176.094 -0.528 0.000 1.086 15 V CA 1.114 62.861 62.300 -0.923 0.000 1.097 15 V CB 0.414 31.535 31.823 -1.170 0.000 0.762 15 V HN 0.368 nan 8.190 nan 0.000 0.470 16 A N 0.478 123.085 122.820 -0.354 0.000 2.178 16 A HA -0.153 4.168 4.320 0.002 0.000 0.218 16 A C 2.338 179.855 177.584 -0.111 0.000 1.157 16 A CA 2.010 53.945 52.037 -0.170 0.000 0.689 16 A CB -0.341 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 -2.578 113.019 115.700 -0.173 0.000 2.497 17 S HA 0.078 4.549 4.470 0.002 0.000 0.221 17 S C 1.451 176.138 174.600 0.146 0.000 1.037 17 S CA 0.097 58.283 58.200 -0.024 0.000 0.920 17 S CB -0.474 62.705 63.200 -0.034 0.000 0.800 17 S HN 0.416 nan 8.310 nan 0.000 0.505 18 Y N 1.990 122.227 120.300 -0.106 0.000 2.546 18 Y HA 0.363 4.915 4.550 0.003 0.000 0.287 18 Y C 2.413 178.334 175.900 0.036 0.000 1.158 18 Y CA -0.200 57.835 58.100 -0.108 0.000 1.307 18 Y CB -0.584 37.715 38.460 -0.269 0.000 1.036 18 Y HN 0.496 nan 8.280 nan 0.000 0.532 19 Q N -0.723 119.176 119.800 0.166 0.000 2.390 19 Q HA 0.192 4.533 4.340 0.002 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 -0.657 122.218 122.820 0.092 0.000 2.345 20 A HA 0.419 4.740 4.320 0.002 0.000 0.225 20 A C 1.303 178.955 177.584 0.112 0.000 1.243 20 A CA 0.751 52.839 52.037 0.085 0.000 0.875 20 A CB -0.085 18.951 19.000 0.060 0.000 0.929 20 A HN 0.570 nan 8.150 nan 0.000 0.502 21 G N 0.129 109.026 108.800 0.162 0.000 2.284 21 G HA2 -0.315 3.646 3.960 0.002 0.000 0.247 21 G HA3 -0.315 3.646 3.960 0.002 0.000 0.247 21 G C 1.071 176.104 174.900 0.222 0.000 1.012 21 G CA 0.338 45.552 45.100 0.190 0.000 0.618 21 G HN 0.447 nan 8.290 nan 0.000 0.521 22 R N 1.784 122.400 120.500 0.193 0.000 2.377 22 R HA 0.089 4.430 4.340 0.002 0.000 0.207 22 R C 1.584 178.061 176.300 0.296 0.000 1.075 22 R CA 0.499 56.716 56.100 0.195 0.000 1.035 22 R CB -1.175 29.207 30.300 0.138 0.000 0.857 22 R HN 0.767 nan 8.270 nan 0.000 0.475 23 G N 0.946 110.012 108.800 0.444 0.000 2.305 23 G HA2 -0.072 3.889 3.960 0.002 0.000 0.243 23 G HA3 -0.072 3.889 3.960 0.002 0.000 0.243 23 G C -0.935 174.410 174.900 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 1.851 121.287 119.070 0.610 0.000 2.705 24 H HA 0.177 4.734 4.556 0.002 0.000 0.291 24 H C 1.860 177.417 175.328 0.382 0.000 1.085 24 H CA -0.769 55.507 56.048 0.379 0.000 1.357 24 H CB 0.520 30.389 29.762 0.179 0.000 1.419 24 H HN 0.741 nan 8.280 nan 0.000 0.462 25 H N 2.685 121.866 119.070 0.184 0.000 2.539 25 H HA -0.053 4.504 4.556 0.002 0.000 0.292 25 H C -0.226 175.208 175.328 0.177 0.000 1.069 25 H CA 0.781 56.838 56.048 0.014 0.000 1.244 25 H CB -0.207 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 1.016 123.911 122.820 0.124 0.000 2.414 26 A HA 0.525 4.846 4.320 0.002 0.000 0.286 26 A C -1.477 176.186 177.584 0.131 0.000 1.073 26 A CA -0.729 51.375 52.037 0.112 0.000 0.727 26 A CB 1.518 20.496 19.000 -0.036 0.000 1.215 26 A HN 0.185 nan 8.150 nan 0.000 0.430 27 L N 2.889 124.222 121.223 0.183 0.000 2.376 27 L HA 0.746 5.087 4.340 0.002 0.000 0.275 27 L C -1.374 175.662 176.870 0.277 0.000 0.987 27 L CA -0.658 54.331 54.840 0.248 0.000 0.828 27 L CB 1.724 44.060 42.059 0.460 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 0.192 0.000 2.280 28 L HA 0.642 4.983 4.340 0.002 0.000 0.287 28 L C -1.163 175.829 176.870 0.203 0.000 1.023 28 L CA 0.032 54.987 54.840 0.192 0.000 0.819 28 L CB 1.060 43.195 42.059 0.128 0.000 1.212 28 L HN 0.521 nan 8.230 nan 0.000 0.420 29 I N 4.665 125.365 120.570 0.217 0.000 2.354 29 I HA 0.392 4.563 4.170 0.002 0.000 0.292 29 I C -0.180 176.061 176.117 0.207 0.000 0.989 29 I CA -0.055 61.368 61.300 0.204 0.000 1.188 29 I CB 1.781 39.868 38.000 0.145 0.000 1.342 29 I HN 0.703 nan 8.210 nan 0.000 0.457 30 Q N 6.450 126.390 119.800 0.233 0.000 2.293 30 Q HA 0.917 5.258 4.340 0.002 0.000 0.261 30 Q C -1.311 174.841 176.000 0.254 0.000 0.960 30 Q CA -0.756 55.182 55.803 0.225 0.000 0.882 30 Q CB 2.170 31.037 28.738 0.214 0.000 1.275 30 Q HN 0.733 nan 8.270 nan 0.000 0.445 31 A N 3.344 126.285 122.820 0.200 0.000 2.605 31 A HA 0.469 4.790 4.320 0.002 0.000 0.294 31 A C -1.075 176.591 177.584 0.138 0.000 1.062 31 A CA -0.942 51.197 52.037 0.169 0.000 0.682 31 A CB 1.030 20.108 19.000 0.130 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 0.110 0.000 2.479 32 L HA 0.263 4.604 4.340 0.002 0.000 0.270 32 L C -1.554 175.365 176.870 0.081 0.000 1.236 32 L CA -1.302 53.587 54.840 0.081 0.000 0.823 32 L CB 0.186 42.272 42.059 0.046 0.000 1.098 32 L HN 0.548 nan 8.230 nan 0.000 0.500 33 P HA -0.010 nan 4.420 nan 0.000 0.270 33 P C 0.363 177.720 177.300 0.095 0.000 1.223 33 P CA 0.184 63.338 63.100 0.091 0.000 0.785 33 P CB 0.476 32.220 31.700 0.074 0.000 0.923 34 G N 2.064 110.946 108.800 0.136 0.000 2.390 34 G HA2 -0.246 3.715 3.960 0.002 0.000 0.299 34 G HA3 -0.246 3.715 3.960 0.002 0.000 0.299 34 G C 0.633 175.615 174.900 0.138 0.000 1.002 34 G CA 0.060 45.259 45.100 0.165 0.000 0.979 34 G HN 0.479 nan 8.290 nan 0.000 0.513 35 M N -0.300 119.407 119.600 0.178 0.000 2.356 35 M HA 0.284 4.765 4.480 0.002 0.000 0.262 35 M C 1.723 178.316 176.300 0.487 0.000 1.097 35 M CA 1.016 56.420 55.300 0.172 0.000 0.991 35 M CB -0.345 32.290 32.600 0.059 0.000 1.450 35 M HN 1.408 nan 8.290 nan 0.000 0.495 36 G N 1.284 110.386 108.800 0.503 0.000 2.132 36 G HA2 -0.266 3.695 3.960 0.002 0.000 0.228 36 G HA3 -0.266 3.695 3.960 0.002 0.000 0.228 36 G C 0.588 175.623 174.900 0.224 0.000 1.000 36 G CA 0.616 46.000 45.100 0.474 0.000 0.693 36 G HN 0.416 nan 8.290 nan 0.000 0.515 37 D N 0.329 120.859 120.400 0.217 0.000 2.123 37 D HA -0.094 4.547 4.640 0.002 0.000 0.196 37 D C 1.816 178.195 176.300 0.132 0.000 0.992 37 D CA 1.585 55.684 54.000 0.165 0.000 0.833 37 D CB -0.066 40.850 40.800 0.193 0.000 0.954 37 D HN 0.343 nan 8.370 nan 0.000 0.455 38 D N -0.231 120.268 120.400 0.164 0.000 2.120 38 D HA -0.161 4.480 4.640 0.002 0.000 0.191 38 D C 1.888 178.172 176.300 -0.027 0.000 0.994 38 D CA 2.197 56.283 54.000 0.142 0.000 0.838 38 D CB -0.629 40.259 40.800 0.147 0.000 0.976 38 D HN 0.214 nan 8.370 nan 0.000 0.447 39 A N -0.098 122.698 122.820 -0.040 0.000 2.019 39 A HA -0.130 4.191 4.320 0.002 0.000 0.219 39 A C 2.201 179.818 177.584 0.055 0.000 1.164 39 A CA 1.187 53.196 52.037 -0.045 0.000 0.644 39 A CB -0.637 18.304 19.000 -0.099 0.000 0.805 39 A HN 0.371 nan 8.150 nan 0.000 0.449 40 L N -0.170 121.066 121.223 0.022 0.000 2.072 40 L HA -0.076 4.265 4.340 0.002 0.000 0.205 40 L C 2.112 178.905 176.870 -0.128 0.000 1.079 40 L CA 1.436 56.305 54.840 0.049 0.000 0.752 40 L CB -0.368 41.700 42.059 0.014 0.000 0.906 40 L HN 0.327 nan 8.230 nan 0.000 0.436 41 I N -1.151 119.223 120.570 -0.328 0.000 2.142 41 I HA -0.338 3.833 4.170 0.002 0.000 0.240 41 I C 2.509 178.309 176.117 -0.529 0.000 1.078 41 I CA 1.720 62.616 61.300 -0.674 0.000 1.343 41 I CB -1.519 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 1.999 121.981 120.300 -0.531 0.000 2.128 42 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 42 Y C 2.679 178.479 175.900 -0.167 0.000 1.154 42 Y CA 2.328 60.252 58.100 -0.294 0.000 1.149 42 Y CB -0.214 38.096 38.460 -0.250 0.000 0.976 42 Y HN 0.144 nan 8.280 nan 0.000 0.505 43 A N -0.061 122.830 122.820 0.118 0.000 1.972 43 A HA -0.166 4.155 4.320 0.002 0.000 0.219 43 A C 2.277 180.006 177.584 0.241 0.000 1.169 43 A CA 1.746 53.843 52.037 0.099 0.000 0.635 43 A CB -1.005 17.999 19.000 0.007 0.000 0.810 43 A HN 0.596 nan 8.150 nan 0.000 0.446 44 L N 0.098 121.369 121.223 0.080 0.000 2.072 44 L HA -0.139 4.202 4.340 0.002 0.000 0.205 44 L C 3.012 179.881 176.870 -0.001 0.000 1.079 44 L CA 1.474 56.272 54.840 -0.071 0.000 0.752 44 L CB -0.324 41.520 42.059 -0.359 0.000 0.906 44 L HN 0.601 nan 8.230 nan 0.000 0.436 45 S N -0.683 114.978 115.700 -0.066 0.000 2.402 45 S HA -0.132 4.339 4.470 0.002 0.000 0.229 45 S C 1.982 176.560 174.600 -0.037 0.000 1.021 45 S CA 0.448 58.673 58.200 0.042 0.000 0.974 45 S CB -0.340 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 4.373 4.340 0.002 0.000 0.223 46 R C 1.915 178.183 176.300 -0.052 0.000 1.092 46 R CA 1.167 57.167 56.100 -0.168 0.000 0.989 46 R CB -0.931 29.242 30.300 -0.211 0.000 0.876 46 R HN 0.708 nan 8.270 nan 0.000 0.457 47 Y N 0.898 121.154 120.300 -0.073 0.000 2.286 47 Y HA 0.001 4.553 4.550 0.003 0.000 0.293 47 Y C 1.927 177.784 175.900 -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 -0.577 120.653 121.223 0.011 0.000 2.341 48 L HA -0.033 4.308 4.340 0.002 0.000 0.214 48 L C 0.853 177.669 176.870 -0.090 0.000 1.115 48 L CA 0.160 54.944 54.840 -0.093 0.000 0.820 48 L CB -0.085 41.877 42.059 -0.161 0.000 0.944 48 L HN 0.161 nan 8.230 nan 0.000 0.452 49 L N -0.391 120.769 121.223 -0.105 0.000 2.783 49 L HA 0.130 4.471 4.340 0.002 0.000 0.236 49 L C 0.264 177.043 176.870 -0.151 0.000 1.225 49 L CA 0.169 54.927 54.840 -0.136 0.000 1.026 49 L CB -0.070 41.836 42.059 -0.255 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 4.759 4.460 0.002 0.000 0.335 50 C C 1.766 176.698 174.990 -0.096 0.000 1.274 50 C CA -0.607 58.329 59.018 -0.137 0.000 1.806 50 C CB 0.854 28.483 27.740 -0.185 0.000 2.329 50 C HN 0.543 nan 8.230 nan 0.000 0.524 51 Q N 2.111 121.880 119.800 -0.052 0.000 2.137 51 Q HA 0.014 4.355 4.340 0.002 0.000 0.198 51 Q C 0.257 176.234 176.000 -0.038 0.000 0.960 51 Q CA 1.361 57.148 55.803 -0.027 0.000 0.847 51 Q CB 0.004 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 1.317 121.092 119.800 -0.042 0.000 3.075 52 Q HA 0.287 4.628 4.340 0.002 0.000 0.318 52 Q C -2.385 173.582 176.000 -0.055 0.000 0.907 52 Q CA -1.497 54.283 55.803 -0.038 0.000 0.882 52 Q CB 1.548 30.280 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 32.531 31.700 -0.274 0.000 0.876 54 Q N 0.859 120.645 119.800 -0.023 0.000 2.246 54 Q HA 0.265 4.606 4.340 0.002 0.000 0.202 54 Q C 1.134 177.164 176.000 0.051 0.000 0.883 54 Q CA 0.401 56.213 55.803 0.016 0.000 0.952 54 Q CB 0.433 29.185 28.738 0.023 0.000 1.078 54 Q HN 0.871 nan 8.270 nan 0.000 0.493 55 G N 0.121 108.954 108.800 0.054 0.000 2.906 55 G HA2 -0.205 3.756 3.960 0.002 0.000 0.196 55 G HA3 -0.205 3.756 3.960 0.002 0.000 0.196 55 G C 0.614 175.572 174.900 0.097 0.000 2.215 55 G CA -0.293 44.856 45.100 0.082 0.000 1.518 55 G HN 0.363 nan 8.290 nan 0.000 0.495 56 H N 0.610 119.791 119.070 0.186 0.000 2.885 56 H HA 0.362 4.918 4.556 0.001 0.000 0.260 56 H C 0.882 176.401 175.328 0.319 0.000 0.985 56 H CA 1.241 57.434 56.048 0.241 0.000 1.210 56 H CB 1.448 31.288 29.762 0.131 0.000 1.466 56 H HN 0.294 nan 8.280 nan 0.000 0.493 57 K N -0.022 120.554 120.400 0.294 0.000 2.283 57 K HA 0.377 4.698 4.320 0.002 0.000 0.257 57 K C -0.363 176.271 176.600 0.056 0.000 1.066 57 K CA -0.600 55.796 56.287 0.181 0.000 0.891 57 K CB 1.834 34.357 32.500 0.038 0.000 1.438 57 K HN -0.152 nan 8.250 nan 0.000 0.464 58 S N -0.739 114.953 115.700 -0.014 0.000 2.661 58 S HA 0.119 4.590 4.470 0.002 0.000 0.265 58 S C 1.121 175.686 174.600 -0.059 0.000 1.225 58 S CA -0.222 57.938 58.200 -0.066 0.000 0.986 58 S CB 0.418 63.561 63.200 -0.096 0.000 1.008 58 S HN 0.779 nan 8.310 nan 0.000 0.565 59 C N -1.465 117.800 119.300 -0.059 0.000 2.518 59 C HA 0.588 5.049 4.460 0.002 0.000 0.283 59 C C 1.953 176.860 174.990 -0.139 0.000 1.351 59 C CA 0.173 59.168 59.018 -0.038 0.000 1.745 59 C CB -1.365 26.397 27.740 0.037 0.000 2.107 59 C HN 1.155 nan 8.230 nan 0.000 0.502 60 G N 0.239 108.943 108.800 -0.161 0.000 2.232 60 G HA2 -0.242 3.719 3.960 0.002 0.000 0.226 60 G HA3 -0.242 3.719 3.960 0.002 0.000 0.226 60 G C 0.464 175.194 174.900 -0.284 0.000 0.996 60 G CA 0.780 45.728 45.100 -0.253 0.000 0.626 60 G HN 0.666 nan 8.290 nan 0.000 0.509 61 H N 0.178 119.227 119.070 -0.034 0.000 2.337 61 H HA 0.269 4.826 4.556 0.002 0.000 0.311 61 H C 2.408 177.723 175.328 -0.023 0.000 1.054 61 H CA 0.670 56.702 56.048 -0.026 0.000 1.385 61 H CB -0.540 29.209 29.762 -0.022 0.000 1.437 61 H HN 0.934 nan 8.280 nan 0.000 0.553 62 C N 2.455 121.821 119.300 0.109 0.000 2.624 62 C HA -0.120 4.341 4.460 0.002 0.000 0.396 62 C C 2.027 177.038 174.990 0.036 0.000 1.305 62 C CA -0.407 58.642 59.018 0.051 0.000 1.728 62 C CB 0.431 28.184 27.740 0.022 0.000 2.628 62 C HN 0.613 nan 8.230 nan 0.000 0.622 63 R N 2.676 123.199 120.500 0.039 0.000 2.140 63 R HA -0.123 4.218 4.340 0.002 0.000 0.250 63 R C 2.387 178.739 176.300 0.086 0.000 1.150 63 R CA 2.237 58.366 56.100 0.049 0.000 0.966 63 R CB -0.924 29.401 30.300 0.042 0.000 0.869 63 R HN 1.003 nan 8.270 nan 0.000 0.445 64 G N 0.530 109.382 108.800 0.086 0.000 2.484 64 G HA2 -0.288 3.673 3.960 0.002 0.000 0.215 64 G HA3 -0.288 3.673 3.960 0.002 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 -0.036 119.224 119.300 -0.067 0.000 2.401 65 C HA -0.105 4.356 4.460 0.002 0.000 0.276 65 C C 2.818 177.764 174.990 -0.074 0.000 1.233 65 C CA 1.340 60.301 59.018 -0.095 0.000 1.753 65 C CB -0.916 26.771 27.740 -0.088 0.000 2.029 65 C HN 0.620 nan 8.230 nan 0.000 0.478 66 Q N -0.048 119.736 119.800 -0.028 0.000 2.020 66 Q HA -0.080 4.261 4.340 0.002 0.000 0.198 66 Q C 2.153 178.152 176.000 -0.002 0.000 0.974 66 Q CA 1.266 57.060 55.803 -0.014 0.000 0.829 66 Q CB -0.185 28.560 28.738 0.011 0.000 0.894 66 Q HN 0.653 nan 8.270 nan 0.000 0.433 67 L N 0.296 121.545 121.223 0.042 0.000 2.353 67 L HA -0.172 4.169 4.340 0.002 0.000 0.220 67 L C 2.319 179.212 176.870 0.038 0.000 1.133 67 L CA 0.287 55.175 54.840 0.079 0.000 0.798 67 L CB -0.152 42.013 42.059 0.177 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 4.373 4.480 0.002 0.000 0.264 68 M C 2.226 178.439 176.300 -0.146 0.000 1.073 68 M CA 1.584 56.766 55.300 -0.197 0.000 1.142 68 M CB -0.269 32.164 32.600 -0.278 0.000 1.358 68 M HN 0.044 nan 8.290 nan 0.000 0.422 69 Q N -0.686 119.059 119.800 -0.090 0.000 2.291 69 Q HA 0.064 4.405 4.340 0.002 0.000 0.205 69 Q C 1.619 177.602 176.000 -0.028 0.000 0.970 69 Q CA 1.413 57.184 55.803 -0.053 0.000 0.876 69 Q CB -0.342 28.365 28.738 -0.052 0.000 0.935 69 Q HN 0.556 nan 8.270 nan 0.000 0.455 70 A N -0.842 121.963 122.820 -0.025 0.000 2.275 70 A HA 0.383 4.704 4.320 0.002 0.000 0.212 70 A C 1.562 179.144 177.584 -0.004 0.000 1.201 70 A CA 1.059 53.092 52.037 -0.006 0.000 0.843 70 A CB -0.074 18.927 19.000 0.003 0.000 0.873 70 A HN 0.389 nan 8.150 nan 0.000 0.492 71 G N -0.405 108.375 108.800 -0.033 0.000 4.148 71 G HA2 -0.345 3.616 3.960 0.002 0.000 0.221 71 G HA3 -0.345 3.616 3.960 0.002 0.000 0.221 71 G C 0.688 175.571 174.900 -0.029 0.000 1.373 71 G CA 0.653 45.725 45.100 -0.047 0.000 0.940 71 G HN 0.917 nan 8.290 nan 0.000 0.610 72 T N 1.867 116.435 114.554 0.023 0.000 2.831 72 T HA 0.443 4.794 4.350 0.002 0.000 0.291 72 T C -0.073 174.675 174.700 0.080 0.000 0.981 72 T CA 1.349 63.479 62.100 0.051 0.000 1.174 72 T CB 0.751 69.640 68.868 0.036 0.000 0.929 72 T HN 0.840 nan 8.240 nan 0.000 0.532 73 H N 2.454 121.504 119.070 -0.032 0.000 2.996 73 H HA 0.384 4.942 4.556 0.002 0.000 0.368 73 H C -2.339 172.942 175.328 -0.079 0.000 1.185 73 H CA -1.747 54.270 56.048 -0.052 0.000 1.160 73 H CB 1.903 31.622 29.762 -0.071 0.000 1.820 73 H HN 0.228 nan 8.280 nan 0.000 0.547 74 P HA 0.096 nan 4.420 nan 0.000 0.245 74 P C -0.209 176.998 177.300 -0.156 0.000 1.212 74 P CA 0.689 63.655 63.100 -0.224 0.000 0.774 74 P CB 0.522 32.082 31.700 -0.232 0.000 0.999 75 D N -3.392 117.002 120.400 -0.011 0.000 2.498 75 D HA 0.052 4.693 4.640 0.002 0.000 0.223 75 D C -0.189 175.897 176.300 -0.357 0.000 1.125 75 D CA -0.089 53.887 54.000 -0.040 0.000 0.835 75 D CB 0.157 41.123 40.800 0.277 0.000 1.086 75 D HN 0.175 nan 8.370 nan 0.000 0.510 76 Y N 1.288 121.331 120.300 -0.428 0.000 2.326 76 Y HA 0.300 4.850 4.550 0.001 0.000 0.337 76 Y C -1.230 174.369 175.900 -0.502 0.000 1.023 76 Y CA -0.534 57.374 58.100 -0.321 0.000 1.143 76 Y CB 0.364 38.741 38.460 -0.139 0.000 1.183 76 Y HN -0.232 nan 8.280 nan 0.000 0.485 77 Y N 3.458 123.619 120.300 -0.231 0.000 2.332 77 Y HA 0.306 4.857 4.550 0.001 0.000 0.326 77 Y C -0.106 175.672 175.900 -0.205 0.000 0.978 77 Y CA -1.157 56.866 58.100 -0.129 0.000 1.205 77 Y CB 1.539 39.941 38.460 -0.097 0.000 1.131 77 Y HN 0.451 nan 8.280 nan 0.000 0.462 78 T N 5.227 119.806 114.554 0.042 0.000 2.723 78 T HA 0.248 4.599 4.350 0.002 0.000 0.297 78 T C -0.006 174.678 174.700 -0.027 0.000 0.925 78 T CA -0.329 61.781 62.100 0.017 0.000 1.030 78 T CB 0.124 69.079 68.868 0.144 0.000 0.905 78 T HN 0.316 nan 8.240 nan 0.000 0.502 79 L N 4.088 125.246 121.223 -0.109 0.000 2.598 79 L HA 0.429 4.770 4.340 0.002 0.000 0.241 79 L C 0.894 177.676 176.870 -0.147 0.000 1.244 79 L CA -0.135 54.648 54.840 -0.095 0.000 1.198 79 L CB -0.772 41.246 42.059 -0.068 0.000 1.448 79 L HN 0.709 nan 8.230 nan 0.000 0.406 80 A N 2.518 125.260 122.820 -0.131 0.000 2.371 80 A HA 0.640 4.961 4.320 0.002 0.000 0.257 80 A C -2.002 175.539 177.584 -0.072 0.000 1.089 80 A CA -0.933 51.026 52.037 -0.130 0.000 0.794 80 A CB -0.311 18.631 19.000 -0.096 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 -0.581 176.706 177.300 -0.022 0.000 1.223 81 P CA -0.182 62.897 63.100 -0.036 0.000 0.785 81 P CB 0.341 32.022 31.700 -0.031 0.000 0.923 82 E N 0.770 120.963 120.200 -0.013 0.000 2.585 82 E HA -0.080 4.271 4.350 0.002 0.000 0.252 82 E C 0.224 176.822 176.600 -0.004 0.000 0.981 82 E CA 0.213 56.609 56.400 -0.006 0.000 0.943 82 E CB 0.041 29.740 29.700 -0.003 0.000 0.923 82 E HN 0.184 nan 8.360 nan 0.000 0.486 83 K N 2.245 122.645 120.400 -0.000 0.000 2.405 83 K HA -0.017 4.304 4.320 0.002 0.000 0.276 83 K C 0.746 177.348 176.600 0.003 0.000 1.099 83 K CA 1.327 57.616 56.287 0.002 0.000 1.120 83 K CB -0.163 32.341 32.500 0.007 0.000 0.877 83 K HN 0.672 nan 8.250 nan 0.000 0.472 84 G N 3.822 112.623 108.800 0.002 0.000 2.799 84 G HA2 -0.206 3.755 3.960 0.002 0.000 0.200 84 G HA3 -0.206 3.755 3.960 0.002 0.000 0.200 84 G C -0.479 174.422 174.900 0.001 0.000 1.206 84 G CA -0.332 44.770 45.100 0.003 0.000 0.827 84 G HN 0.530 nan 8.290 nan 0.000 0.511 85 K N 0.957 121.356 120.400 -0.000 0.000 2.098 85 K HA 0.450 4.771 4.320 0.002 0.000 0.257 85 K C 0.062 176.660 176.600 -0.004 0.000 0.999 85 K CA -0.609 55.677 56.287 -0.002 0.000 0.924 85 K CB 0.617 33.116 32.500 -0.002 0.000 1.028 85 K HN 0.143 nan 8.250 nan 0.000 0.466 86 N N 1.200 119.898 118.700 -0.004 0.000 2.362 86 N HA -0.019 4.722 4.740 0.002 0.000 0.204 86 N C -0.136 175.371 175.510 -0.005 0.000 1.166 86 N CA 0.261 53.308 53.050 -0.005 0.000 0.831 86 N CB 0.274 38.758 38.487 -0.005 0.000 1.008 86 N HN 0.665 nan 8.380 nan 0.000 0.472 87 T N -3.088 111.463 114.554 -0.005 0.000 2.804 87 T HA 0.631 4.982 4.350 0.002 0.000 0.290 87 T C -0.471 174.225 174.700 -0.007 0.000 1.099 87 T CA -0.832 61.266 62.100 -0.005 0.000 1.011 87 T CB 1.865 70.731 68.868 -0.003 0.000 1.291 87 T HN -0.058 nan 8.240 nan 0.000 0.523 88 L N -0.102 121.117 121.223 -0.006 0.000 2.322 88 L HA 0.839 5.180 4.340 0.002 0.000 0.269 88 L C 0.355 177.224 176.870 -0.002 0.000 1.012 88 L CA -0.570 54.266 54.840 -0.007 0.000 0.815 88 L CB 1.628 43.682 42.059 -0.009 0.000 1.295 88 L HN 1.072 nan 8.230 nan 0.000 0.438 89 G N 0.888 109.687 108.800 -0.002 0.000 2.417 89 G HA2 0.442 4.403 3.960 0.002 0.000 0.334 89 G HA3 0.442 4.403 3.960 0.002 0.000 0.334 89 G C 0.555 175.457 174.900 0.002 0.000 1.150 89 G CA -0.493 44.607 45.100 0.000 0.000 0.923 89 G HN 0.531 nan 8.290 nan 0.000 0.485 90 V N 1.005 120.920 119.914 0.003 0.000 2.720 90 V HA -0.129 3.992 4.120 0.002 0.000 0.256 90 V C 2.076 178.171 176.094 0.002 0.000 1.082 90 V CA 1.960 64.262 62.300 0.003 0.000 1.101 90 V CB -0.581 31.243 31.823 0.002 0.000 0.693 90 V HN 0.709 nan 8.190 nan 0.000 0.479 91 D N 1.648 122.049 120.400 0.001 0.000 2.084 91 D HA -0.129 4.512 4.640 0.002 0.000 0.199 91 D C 2.342 178.641 176.300 -0.001 0.000 0.981 91 D CA 1.548 55.548 54.000 -0.000 0.000 0.841 91 D CB -0.323 40.477 40.800 0.001 0.000 0.997 91 D HN 0.450 nan 8.370 nan 0.000 0.454 92 A N 1.561 124.381 122.820 -0.000 0.000 1.903 92 A HA -0.212 4.109 4.320 0.002 0.000 0.219 92 A C 2.676 180.258 177.584 -0.004 0.000 1.191 92 A CA 2.141 54.178 52.037 -0.001 0.000 0.638 92 A CB -1.089 17.910 19.000 -0.002 0.000 0.823 92 A HN 0.169 nan 8.150 nan 0.000 0.451 93 V N -0.050 119.865 119.914 0.003 0.000 2.233 93 V HA -0.279 3.842 4.120 0.002 0.000 0.247 93 V C 2.694 178.790 176.094 0.003 0.000 1.050 93 V CA 2.142 64.450 62.300 0.012 0.000 1.010 93 V CB -0.912 30.925 31.823 0.024 0.000 0.637 93 V HN 0.472 nan 8.190 nan 0.000 0.444 94 R N 0.287 120.786 120.500 -0.002 0.000 2.103 94 R HA -0.181 4.160 4.340 0.002 0.000 0.242 94 R C 2.142 178.430 176.300 -0.020 0.000 1.142 94 R CA 1.674 57.769 56.100 -0.009 0.000 0.960 94 R CB -0.632 29.663 30.300 -0.008 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 -0.021 0.000 2.418 95 E HA -0.060 4.291 4.350 0.002 0.000 0.197 95 E C 1.583 178.147 176.600 -0.060 0.000 1.026 95 E CA 0.608 56.990 56.400 -0.029 0.000 0.862 95 E CB 0.273 29.965 29.700 -0.014 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 -0.078 0.000 3.431 96 V HA -0.074 4.047 4.120 0.002 0.000 0.253 96 V C 2.015 178.015 176.094 -0.156 0.000 1.184 96 V CA 1.025 63.223 62.300 -0.170 0.000 1.104 96 V CB 0.318 32.042 31.823 -0.166 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 -0.061 0.000 2.643 97 T HA -0.208 4.143 4.350 0.002 0.000 0.264 97 T C 1.763 176.429 174.700 -0.056 0.000 1.045 97 T CA 2.010 64.096 62.100 -0.024 0.000 1.155 97 T CB -0.260 68.603 68.868 -0.009 0.000 0.863 97 T HN 0.806 nan 8.240 nan 0.000 0.420 98 E N 1.236 121.402 120.200 -0.057 0.000 2.338 98 E HA -0.104 4.247 4.350 0.002 0.000 0.197 98 E C 2.051 178.609 176.600 -0.071 0.000 1.007 98 E CA 0.842 57.208 56.400 -0.056 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 0.886 121.222 120.400 -0.107 0.000 2.155 99 K HA -0.004 4.317 4.320 0.002 0.000 0.203 99 K C 1.949 178.463 176.600 -0.143 0.000 1.052 99 K CA 0.636 56.844 56.287 -0.130 0.000 0.948 99 K CB 0.106 32.470 32.500 -0.226 0.000 0.728 99 K HN 0.191 nan 8.250 nan 0.000 0.448 100 L N 0.141 121.265 121.223 -0.166 0.000 2.446 100 L HA 0.017 4.358 4.340 0.002 0.000 0.219 100 L C 1.171 178.001 176.870 -0.068 0.000 1.116 100 L CA 0.393 55.170 54.840 -0.105 0.000 0.844 100 L CB -0.132 41.877 42.059 -0.085 0.000 0.970 100 L HN 0.199 nan 8.230 nan 0.000 0.457 101 N N 0.233 118.887 118.700 -0.077 0.000 2.573 101 N HA -0.109 4.632 4.740 0.002 0.000 0.187 101 N C 0.153 175.588 175.510 -0.125 0.000 1.107 101 N CA 0.360 53.356 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 0.057 120.193 120.200 -0.106 0.000 2.227 102 E HA 0.196 4.547 4.350 0.002 0.000 0.268 102 E C -0.778 175.768 176.600 -0.090 0.000 0.907 102 E CA -0.841 55.480 56.400 -0.131 0.000 0.786 102 E CB 0.887 30.561 29.700 -0.043 0.000 1.191 102 E HN 0.138 nan 8.360 nan 0.000 0.411 103 H N 0.767 119.847 119.070 0.016 0.000 3.134 103 H HA -0.056 4.501 4.556 0.002 0.000 0.326 103 H C 0.120 175.474 175.328 0.044 0.000 1.017 103 H CA 0.843 56.905 56.048 0.024 0.000 1.359 103 H CB 0.331 30.103 29.762 0.015 0.000 1.300 103 H HN 0.649 nan 8.280 nan 0.000 0.596 104 A N 4.455 127.387 122.820 0.186 0.000 2.492 104 A HA 0.012 4.333 4.320 0.002 0.000 0.254 104 A C 1.556 179.206 177.584 0.111 0.000 1.091 104 A CA -0.323 51.803 52.037 0.148 0.000 0.768 104 A CB 0.113 19.198 19.000 0.142 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 -0.157 4.184 4.340 0.002 0.000 0.243 105 R C 0.485 176.790 176.300 0.008 0.000 1.145 105 R CA 1.351 57.470 56.100 0.031 0.000 0.976 105 R CB -0.247 30.049 30.300 -0.007 0.000 0.866 105 R HN 0.652 nan 8.270 nan 0.000 0.449 106 L N -0.621 120.613 121.223 0.019 0.000 2.667 106 L HA 0.249 4.590 4.340 0.002 0.000 0.232 106 L C 0.460 177.357 176.870 0.046 0.000 1.138 106 L CA 0.340 55.195 54.840 0.026 0.000 0.921 106 L CB 0.668 42.756 42.059 0.049 0.000 1.180 106 L HN 0.281 nan 8.230 nan 0.000 0.487 107 G N -0.247 108.585 108.800 0.054 0.000 2.438 107 G HA2 0.093 4.054 3.960 0.002 0.000 0.272 107 G HA3 0.093 4.054 3.960 0.002 0.000 0.272 107 G C 0.360 175.297 174.900 0.061 0.000 0.991 107 G CA 0.218 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 -0.194 108.657 108.800 0.086 0.000 2.586 108 G HA2 0.844 4.805 3.960 0.002 0.000 0.105 108 G HA3 0.844 4.805 3.960 0.002 0.000 0.105 108 G C -0.064 174.913 174.900 0.127 0.000 1.129 108 G CA 0.860 46.017 45.100 0.094 0.000 1.127 108 G HN 2.010 nan 8.290 nan 0.000 0.532 109 A N -0.334 122.585 122.820 0.165 0.000 2.295 109 A HA 0.823 5.144 4.320 0.002 0.000 0.318 109 A C -0.643 177.087 177.584 0.243 0.000 1.134 109 A CA -0.201 51.982 52.037 0.243 0.000 0.827 109 A CB 1.104 20.347 19.000 0.405 0.000 1.136 109 A HN 0.529 nan 8.150 nan 0.000 0.493 110 K N 0.231 120.782 120.400 0.252 0.000 2.270 110 K HA 0.614 4.935 4.320 0.002 0.000 0.255 110 K C -0.701 176.069 176.600 0.282 0.000 0.936 110 K CA -0.547 55.904 56.287 0.273 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 -1.083 118.981 119.914 0.249 0.000 2.823 111 V HA 0.826 4.947 4.120 0.002 0.000 0.312 111 V C -0.749 175.373 176.094 0.048 0.000 1.072 111 V CA -0.865 61.533 62.300 0.164 0.000 0.937 111 V CB 1.908 33.867 31.823 0.227 0.000 1.013 111 V HN 0.409 nan 8.190 nan 0.000 0.430 112 V N 3.020 122.830 119.914 -0.173 0.000 2.823 112 V HA 0.702 4.823 4.120 0.002 0.000 0.312 112 V C -1.151 174.948 176.094 0.008 0.000 1.072 112 V CA -0.308 61.827 62.300 -0.276 0.000 0.937 112 V CB 2.068 33.315 31.823 -0.960 0.000 1.013 112 V HN 1.134 nan 8.190 nan 0.000 0.430 113 W N 3.691 124.913 121.300 -0.130 0.000 3.022 113 W HA 0.799 5.460 4.660 0.002 0.000 0.335 113 W C -1.819 174.723 176.519 0.040 0.000 1.133 113 W CA -1.004 56.361 57.345 0.034 0.000 1.219 113 W CB 1.682 31.162 29.460 0.034 0.000 1.409 113 W HN 0.399 nan 8.180 nan 0.000 0.507 114 V N 5.213 125.121 119.914 -0.011 0.000 2.628 114 V HA 0.317 4.438 4.120 0.002 0.000 0.306 114 V C 0.756 176.582 176.094 -0.447 0.000 1.045 114 V CA -0.254 61.924 62.300 -0.205 0.000 0.905 114 V CB 1.638 33.487 31.823 0.043 0.000 0.997 114 V HN 0.733 nan 8.190 nan 0.000 0.436 115 T N 1.301 115.584 114.554 -0.451 0.000 2.701 115 T HA -0.062 4.289 4.350 0.002 0.000 0.263 115 T C 0.418 175.086 174.700 -0.053 0.000 1.040 115 T CA 1.535 63.432 62.100 -0.338 0.000 1.147 115 T CB -0.057 68.658 68.868 -0.255 0.000 0.865 115 T HN 0.754 nan 8.240 nan 0.000 0.426 116 D N -0.927 119.457 120.400 -0.027 0.000 2.591 116 D HA 0.443 5.084 4.640 0.002 0.000 0.222 116 D C 0.219 176.538 176.300 0.032 0.000 1.360 116 D CA -0.238 53.785 54.000 0.037 0.000 0.967 116 D CB 1.439 42.260 40.800 0.034 0.000 1.456 116 D HN 0.106 nan 8.370 nan 0.000 0.588 117 A N 2.638 125.495 122.820 0.061 0.000 2.119 117 A HA 0.154 4.475 4.320 0.002 0.000 0.217 117 A C 1.782 179.392 177.584 0.043 0.000 1.153 117 A CA 1.461 53.532 52.037 0.057 0.000 0.692 117 A CB -0.009 19.041 19.000 0.083 0.000 0.799 117 A HN 0.537 nan 8.150 nan 0.000 0.458 118 A N -0.763 122.082 122.820 0.042 0.000 2.235 118 A HA 0.367 4.688 4.320 0.002 0.000 0.208 118 A C 1.485 179.081 177.584 0.020 0.000 1.172 118 A CA 0.470 52.526 52.037 0.031 0.000 0.786 118 A CB -0.400 18.620 19.000 0.033 0.000 0.804 118 A HN 0.457 nan 8.150 nan 0.000 0.479 119 L N 0.128 121.361 121.223 0.017 0.000 2.693 119 L HA 0.271 4.612 4.340 0.002 0.000 0.235 119 L C 0.704 177.578 176.870 0.005 0.000 1.127 119 L CA -0.287 54.557 54.840 0.008 0.000 0.914 119 L CB -0.199 41.862 42.059 0.003 0.000 1.193 119 L HN 0.479 nan 8.230 nan 0.000 0.502 120 L N -1.800 119.429 121.223 0.010 0.000 2.456 120 L HA 0.445 4.786 4.340 0.002 0.000 0.257 120 L C -0.001 176.873 176.870 0.008 0.000 1.162 120 L CA -0.336 54.509 54.840 0.009 0.000 0.808 120 L CB 0.379 42.447 42.059 0.015 0.000 1.136 120 L HN -0.131 nan 8.230 nan 0.000 0.466 121 T N 1.154 115.711 114.554 0.006 0.000 2.919 121 T HA 0.038 4.389 4.350 0.002 0.000 0.302 121 T C 0.822 175.525 174.700 0.006 0.000 1.031 121 T CA -0.252 61.851 62.100 0.005 0.000 1.127 121 T CB 0.738 69.608 68.868 0.003 0.000 0.952 121 T HN 0.622 nan 8.240 nan 0.000 0.540 122 D N 2.261 122.664 120.400 0.005 0.000 2.158 122 D HA -0.153 4.488 4.640 0.002 0.000 0.197 122 D C 2.162 178.464 176.300 0.005 0.000 0.995 122 D CA 1.448 55.451 54.000 0.005 0.000 0.846 122 D CB -0.373 40.429 40.800 0.003 0.000 0.941 122 D HN 0.658 nan 8.370 nan 0.000 0.456 123 A N 0.981 123.803 122.820 0.003 0.000 1.969 123 A HA 0.075 4.396 4.320 0.002 0.000 0.218 123 A C 2.328 179.915 177.584 0.004 0.000 1.169 123 A CA 1.735 53.773 52.037 0.003 0.000 0.635 123 A CB -0.519 18.482 19.000 0.001 0.000 0.810 123 A HN 0.238 nan 8.150 nan 0.000 0.445 124 A N -0.138 122.686 122.820 0.007 0.000 2.019 124 A HA 0.204 4.525 4.320 0.002 0.000 0.219 124 A C 2.388 179.982 177.584 0.015 0.000 1.164 124 A CA 1.818 53.861 52.037 0.011 0.000 0.644 124 A CB -0.750 18.257 19.000 0.011 0.000 0.805 124 A HN 0.897 nan 8.150 nan 0.000 0.449 125 A N 0.514 123.342 122.820 0.014 0.000 1.841 125 A HA -0.179 4.142 4.320 0.002 0.000 0.214 125 A C 2.004 179.593 177.584 0.009 0.000 1.195 125 A CA 1.491 53.537 52.037 0.016 0.000 0.611 125 A CB -0.705 18.303 19.000 0.014 0.000 0.835 125 A HN 0.609 nan 8.150 nan 0.000 0.443 126 N N 0.359 119.061 118.700 0.004 0.000 2.069 126 N HA -0.177 4.564 4.740 0.002 0.000 0.191 126 N C 1.963 177.471 175.510 -0.004 0.000 1.031 126 N CA 1.451 54.500 53.050 -0.002 0.000 0.852 126 N CB -0.349 38.137 38.487 -0.002 0.000 1.018 126 N HN 0.471 nan 8.380 nan 0.000 0.423 127 A N 1.115 123.935 122.820 -0.000 0.000 2.084 127 A HA -0.134 4.187 4.320 0.002 0.000 0.221 127 A C 2.129 179.713 177.584 0.001 0.000 1.161 127 A CA 1.018 53.055 52.037 -0.001 0.000 0.653 127 A CB -0.386 18.615 19.000 0.003 0.000 0.802 127 A HN 0.233 nan 8.150 nan 0.000 0.457 128 L N -1.325 119.902 121.223 0.007 0.000 2.202 128 L HA 0.106 4.447 4.340 0.002 0.000 0.205 128 L C 2.083 178.935 176.870 -0.030 0.000 1.083 128 L CA 1.405 56.252 54.840 0.013 0.000 0.790 128 L CB -0.559 41.526 42.059 0.043 0.000 0.942 128 L HN 0.312 nan 8.230 nan 0.000 0.452 129 L N 0.228 121.434 121.223 -0.028 0.000 1.990 129 L HA -0.242 4.099 4.340 0.002 0.000 0.213 129 L C 2.382 179.216 176.870 -0.060 0.000 1.072 129 L CA 1.943 56.757 54.840 -0.044 0.000 0.755 129 L CB -0.967 41.077 42.059 -0.025 0.000 0.889 129 L HN 0.209 nan 8.230 nan 0.000 0.432 130 K N -0.765 119.607 120.400 -0.046 0.000 2.173 130 K HA -0.172 4.149 4.320 0.002 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 -1.483 30.995 32.500 -0.037 0.000 0.720 130 K HN 0.506 nan 8.250 nan 0.000 0.453 131 T N 1.845 116.346 114.554 -0.089 0.000 2.896 131 T HA 0.037 4.388 4.350 0.002 0.000 0.263 131 T C 2.016 176.601 174.700 -0.192 0.000 1.050 131 T CA 0.572 62.597 62.100 -0.123 0.000 1.140 131 T CB -0.074 68.728 68.868 -0.110 0.000 0.877 131 T HN 0.096 nan 8.240 nan 0.000 0.457 132 L N 0.621 121.714 121.223 -0.218 0.000 2.376 132 L HA 0.034 4.375 4.340 0.002 0.000 0.219 132 L C 2.553 179.369 176.870 -0.090 0.000 1.133 132 L CA 1.029 55.744 54.840 -0.207 0.000 0.816 132 L CB -0.373 41.566 42.059 -0.201 0.000 0.933 132 L HN 0.324 nan 8.230 nan 0.000 0.449 133 E N -0.148 120.001 120.200 -0.084 0.000 2.170 133 E HA -0.045 4.306 4.350 0.002 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 0.375 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 1.849 121.993 120.200 -0.094 0.000 3.170 134 E HA 0.156 4.507 4.350 0.002 0.000 0.212 134 E C -2.427 174.095 176.600 -0.130 0.000 1.143 134 E CA -1.638 54.701 56.400 -0.101 0.000 1.139 134 E CB 0.888 30.540 29.700 -0.081 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 -1.198 61.772 63.100 -0.217 0.000 0.811 135 P CB -0.134 31.357 31.700 -0.348 0.000 0.840 136 P HA 0.086 nan 4.420 nan 0.000 0.264 136 P C 0.274 177.482 177.300 -0.154 0.000 1.229 136 P CA 0.145 63.171 63.100 -0.123 0.000 0.780 136 P CB 0.091 31.743 31.700 -0.079 0.000 0.808 137 A N 4.627 127.355 122.820 -0.152 0.000 2.610 137 A HA -0.164 4.157 4.320 0.002 0.000 0.250 137 A C 1.004 178.484 177.584 -0.174 0.000 0.978 137 A CA 0.648 52.586 52.037 -0.163 0.000 0.827 137 A CB -0.820 18.119 19.000 -0.101 0.000 0.867 137 A HN 0.765 nan 8.150 nan 0.000 0.495 138 E N 0.249 120.286 120.200 -0.271 0.000 2.791 138 E HA -0.183 4.168 4.350 0.002 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 -2.239 27.413 29.700 -0.080 0.000 1.400 138 E HN 0.821 nan 8.360 nan 0.000 0.423 139 T N -0.587 113.657 114.554 -0.517 0.000 2.912 139 T HA 0.561 4.912 4.350 0.002 0.000 0.280 139 T C -0.242 174.023 174.700 -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 69.622 68.868 -0.054 0.000 1.077 139 T HN 0.213 nan 8.240 nan 0.000 0.531 140 W N 0.232 121.576 121.300 0.074 0.000 3.138 140 W HA 0.656 5.317 4.660 0.002 0.000 0.331 140 W C -1.457 175.010 176.519 -0.086 0.000 1.166 140 W CA -0.796 56.516 57.345 -0.055 0.000 1.212 140 W CB 1.233 30.537 29.460 -0.260 0.000 1.399 140 W HN 0.417 nan 8.180 nan 0.000 0.514 141 F N 1.914 121.746 119.950 -0.196 0.000 2.563 141 F HA 0.679 5.207 4.527 0.001 0.000 0.316 141 F C -0.847 174.656 175.800 -0.495 0.000 1.076 141 F CA -1.491 56.383 58.000 -0.211 0.000 0.921 141 F CB 1.446 40.420 39.000 -0.044 0.000 1.209 141 F HN -0.021 nan 8.300 nan 0.000 0.462 142 F N 4.073 124.222 119.950 0.332 0.000 2.828 142 F HA 0.389 4.917 4.527 0.001 0.000 0.355 142 F C -0.755 175.264 175.800 0.365 0.000 1.200 142 F CA -0.783 57.400 58.000 0.305 0.000 1.062 142 F CB 0.840 39.965 39.000 0.208 0.000 1.351 142 F HN 0.035 nan 8.300 nan 0.000 0.504 143 L N 2.330 123.830 121.223 0.461 0.000 2.454 143 L HA 0.874 5.215 4.340 0.002 0.000 0.256 143 L C 0.059 177.149 176.870 0.367 0.000 1.136 143 L CA -0.650 54.403 54.840 0.355 0.000 0.804 143 L CB 1.544 43.752 42.059 0.248 0.000 1.181 143 L HN 0.677 nan 8.230 nan 0.000 0.469 144 A N 0.553 123.550 122.820 0.295 0.000 2.532 144 A HA 0.690 5.011 4.320 0.002 0.000 0.296 144 A C -0.900 176.804 177.584 0.201 0.000 1.058 144 A CA -0.341 51.865 52.037 0.282 0.000 0.729 144 A CB 1.547 20.791 19.000 0.406 0.000 1.285 144 A HN 0.631 nan 8.150 nan 0.000 0.396 145 T N 1.454 116.111 114.554 0.172 0.000 3.047 145 T HA 0.340 4.691 4.350 0.002 0.000 0.340 145 T C 1.130 175.903 174.700 0.122 0.000 1.421 145 T CA -0.334 61.843 62.100 0.129 0.000 1.090 145 T CB 1.629 70.559 68.868 0.103 0.000 1.292 145 T HN 0.867 nan 8.240 nan 0.000 0.480 146 R N 1.851 122.412 120.500 0.102 0.000 2.066 146 R HA 0.038 4.379 4.340 0.002 0.000 0.232 146 R C 0.606 176.953 176.300 0.077 0.000 1.131 146 R CA 0.910 57.066 56.100 0.094 0.000 0.955 146 R CB -0.125 30.219 30.300 0.073 0.000 0.851 146 R HN 0.653 nan 8.270 nan 0.000 0.432 147 E N 2.299 122.534 120.200 0.059 0.000 2.101 147 E HA 0.199 4.550 4.350 0.002 0.000 0.260 147 E C -2.212 174.413 176.600 0.042 0.000 0.897 147 E CA -2.519 53.906 56.400 0.042 0.000 0.744 147 E CB 1.963 31.678 29.700 0.026 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 0.272 177.587 177.300 0.025 0.000 1.191 148 P CA 0.534 63.659 63.100 0.042 0.000 0.771 148 P CB 0.552 32.282 31.700 0.050 0.000 0.929 149 E N 0.834 121.042 120.200 0.014 0.000 2.076 149 E HA -0.048 4.303 4.350 0.002 0.000 0.190 149 E C 1.602 178.208 176.600 0.010 0.000 0.979 149 E CA 0.705 57.109 56.400 0.007 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 0.574 121.081 120.500 0.012 0.000 2.526 150 R HA 0.134 4.475 4.340 0.002 0.000 0.223 150 R C -0.447 175.863 176.300 0.017 0.000 1.250 150 R CA -0.053 56.054 56.100 0.012 0.000 1.227 150 R CB -0.537 29.770 30.300 0.011 0.000 1.109 150 R HN 0.083 nan 8.270 nan 0.000 0.499 151 L N 0.226 121.460 121.223 0.019 0.000 2.354 151 L HA 0.322 4.663 4.340 0.002 0.000 0.269 151 L C -0.461 176.419 176.870 0.017 0.000 1.005 151 L CA -0.864 53.990 54.840 0.023 0.000 0.819 151 L CB 1.658 43.736 42.059 0.033 0.000 1.311 151 L HN -0.003 nan 8.230 nan 0.000 0.423 152 L N 4.905 126.138 121.223 0.016 0.000 2.615 152 L HA 0.026 4.367 4.340 0.002 0.000 0.271 152 L C 1.668 178.545 176.870 0.011 0.000 1.183 152 L CA 0.423 55.270 54.840 0.012 0.000 0.933 152 L CB 0.757 42.822 42.059 0.011 0.000 1.199 152 L HN 0.996 nan 8.230 nan 0.000 0.487 153 A N 2.952 125.777 122.820 0.008 0.000 1.971 153 A HA -0.277 4.044 4.320 0.002 0.000 0.222 153 A C 2.305 179.893 177.584 0.006 0.000 1.182 153 A CA 2.572 54.613 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 -1.698 112.859 114.554 0.006 0.000 2.951 154 T HA -0.022 4.329 4.350 0.002 0.000 0.268 154 T C 1.713 176.416 174.700 0.004 0.000 1.073 154 T CA 1.332 63.435 62.100 0.004 0.000 1.134 154 T CB -0.279 68.590 68.868 0.002 0.000 0.884 154 T HN 0.301 nan 8.240 nan 0.000 0.479 155 L N 1.805 123.032 121.223 0.007 0.000 2.102 155 L HA 0.230 4.570 4.340 0.002 0.000 0.202 155 L C 2.606 179.483 176.870 0.011 0.000 1.076 155 L CA 1.851 56.695 54.840 0.008 0.000 0.761 155 L CB -0.885 41.183 42.059 0.015 0.000 0.921 155 L HN 0.426 nan 8.230 nan 0.000 0.444 156 R N -0.004 120.505 120.500 0.014 0.000 2.357 156 R HA -0.060 4.281 4.340 0.002 0.000 0.202 156 R C 1.744 178.045 176.300 0.003 0.000 1.047 156 R CA 1.185 57.294 56.100 0.014 0.000 1.034 156 R CB -0.328 29.984 30.300 0.019 0.000 0.875 156 R HN 0.508 nan 8.270 nan 0.000 0.473 157 S N -0.300 115.402 115.700 0.004 0.000 2.470 157 S HA 0.127 4.598 4.470 0.002 0.000 0.222 157 S C 1.801 176.407 174.600 0.011 0.000 1.024 157 S CA -0.442 57.761 58.200 0.006 0.000 0.931 157 S CB 0.147 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 0.596 121.101 120.500 0.008 0.000 2.161 158 R HA 0.212 4.553 4.340 0.002 0.000 0.213 158 R C 0.607 176.916 176.300 0.015 0.000 1.055 158 R CA 0.536 56.651 56.100 0.024 0.000 0.996 158 R CB -0.641 29.660 30.300 0.002 0.000 0.901 158 R HN 0.509 nan 8.270 nan 0.000 0.456 159 C N 0.329 119.597 119.300 -0.053 0.000 2.325 159 C HA 0.532 4.993 4.460 0.002 0.000 0.370 159 C C 0.628 175.437 174.990 -0.301 0.000 1.217 159 C CA -1.221 57.705 59.018 -0.155 0.000 2.254 159 C CB 1.307 29.026 27.740 -0.035 0.000 2.282 159 C HN 0.245 nan 8.230 nan 0.000 0.564 160 R N 0.710 120.942 120.500 -0.448 0.000 2.215 160 R HA 0.545 4.886 4.340 0.002 0.000 0.336 160 R C -1.345 174.925 176.300 -0.049 0.000 0.996 160 R CA -0.457 55.449 56.100 -0.322 0.000 0.847 160 R CB 0.183 30.236 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 4.593 4.340 0.002 0.000 0.272 161 L C 0.105 177.064 176.870 0.149 0.000 1.161 161 L CA 0.180 55.071 54.840 0.084 0.000 0.845 161 L CB 0.628 42.721 42.059 0.056 0.000 1.119 161 L HN 0.581 nan 8.230 nan 0.000 0.464 162 H N 2.135 121.261 119.070 0.095 0.000 2.823 162 H HA 0.307 4.865 4.556 0.005 0.000 0.332 162 H C -1.462 173.966 175.328 0.167 0.000 0.980 162 H CA -0.810 55.303 56.048 0.108 0.000 1.286 162 H CB 0.851 30.664 29.762 0.085 0.000 1.541 162 H HN 0.552 nan 8.280 nan 0.000 0.521 163 Y N 6.418 126.705 120.300 -0.022 0.000 2.452 163 Y HA 0.236 4.784 4.550 -0.004 0.000 0.348 163 Y C -1.069 174.890 175.900 0.098 0.000 0.985 163 Y CA -0.706 57.419 58.100 0.043 0.000 1.214 163 Y CB -0.061 38.386 38.460 -0.020 0.000 1.136 163 Y HN 0.664 nan 8.280 nan 0.000 0.523 167 P HA 0.301 nan 4.420 nan 0.000 0.274 167 P C -2.509 174.624 177.300 -0.279 0.000 1.231 167 P CA -1.084 61.845 63.100 -0.285 0.000 0.790 167 P CB -0.299 31.227 31.700 -0.291 0.000 0.951 168 P HA -0.017 nan 4.420 nan 0.000 0.261 168 P C 0.979 178.076 177.300 -0.338 0.000 1.173 168 P CA 0.432 63.280 63.100 -0.419 0.000 0.760 168 P CB 0.281 31.524 31.700 -0.762 0.000 0.783 169 E N 2.113 122.187 120.200 -0.210 0.000 2.114 169 E HA -0.299 4.052 4.350 0.002 0.000 0.199 169 E C 1.692 178.256 176.600 -0.060 0.000 1.008 169 E CA 1.352 57.683 56.400 -0.115 0.000 0.810 169 E CB -0.072 29.584 29.700 -0.075 0.000 0.739 169 E HN 0.607 nan 8.360 nan 0.000 0.456 170 Q N -0.200 119.555 119.800 -0.076 0.000 2.135 170 Q HA -0.188 4.153 4.340 0.002 0.000 0.204 170 Q C 2.012 178.153 176.000 0.235 0.000 0.981 170 Q CA 1.405 57.246 55.803 0.063 0.000 0.856 170 Q CB -0.392 28.401 28.738 0.091 0.000 0.902 170 Q HN 0.609 nan 8.270 nan 0.000 0.425 171 Y N 0.562 120.861 120.300 -0.001 0.000 2.220 171 Y HA -0.056 4.496 4.550 0.003 0.000 0.291 171 Y C 2.708 178.638 175.900 0.050 0.000 1.129 171 Y CA 0.058 58.171 58.100 0.022 0.000 1.161 171 Y CB -0.142 38.317 38.460 -0.002 0.000 0.997 171 Y HN 0.153 nan 8.280 nan 0.000 0.522 172 A N 0.138 123.037 122.820 0.131 0.000 1.933 172 A HA -0.130 4.191 4.320 0.002 0.000 0.218 172 A C 2.282 179.975 177.584 0.183 0.000 1.175 172 A CA 1.666 53.747 52.037 0.073 0.000 0.628 172 A CB -1.051 17.891 19.000 -0.096 0.000 0.814 172 A HN 0.251 nan 8.150 nan 0.000 0.444 173 V N -0.821 119.164 119.914 0.119 0.000 2.323 173 V HA -0.195 3.926 4.120 0.002 0.000 0.244 173 V C 2.677 178.822 176.094 0.086 0.000 1.041 173 V CA 2.379 64.731 62.300 0.085 0.000 1.025 173 V CB -1.412 30.437 31.823 0.044 0.000 0.656 173 V HN 0.544 nan 8.190 nan 0.000 0.451 174 T N 0.138 114.760 114.554 0.113 0.000 2.665 174 T HA -0.260 4.091 4.350 0.002 0.000 0.268 174 T C 1.557 176.320 174.700 0.106 0.000 1.035 174 T CA 2.104 64.256 62.100 0.087 0.000 1.151 174 T CB -0.416 68.512 68.868 0.101 0.000 0.862 174 T HN 0.788 nan 8.240 nan 0.000 0.438 175 W N 1.844 123.160 121.300 0.026 0.000 2.338 175 W HA -0.130 4.531 4.660 0.002 0.000 0.304 175 W C 1.573 178.100 176.519 0.014 0.000 1.212 175 W CA 0.883 58.253 57.345 0.041 0.000 1.264 175 W CB -0.931 28.593 29.460 0.106 0.000 1.142 175 W HN 0.280 nan 8.180 nan 0.000 0.512 176 L N 2.092 123.277 121.223 -0.064 0.000 2.056 176 L HA -0.261 4.080 4.340 0.002 0.000 0.207 176 L C 3.112 179.810 176.870 -0.288 0.000 1.078 176 L CA 2.066 56.764 54.840 -0.237 0.000 0.749 176 L CB -1.148 40.915 42.059 0.007 0.000 0.901 176 L HN 0.056 nan 8.230 nan 0.000 0.433 177 S N -0.370 115.217 115.700 -0.190 0.000 2.423 177 S HA -0.218 4.253 4.470 0.002 0.000 0.238 177 S C 2.086 176.547 174.600 -0.232 0.000 1.028 177 S CA 0.870 58.951 58.200 -0.199 0.000 1.000 177 S CB -0.312 62.812 63.200 -0.126 0.000 0.797 177 S HN 0.334 nan 8.310 nan 0.000 0.487 178 R N 1.274 121.610 120.500 -0.274 0.000 2.062 178 R HA 0.172 4.513 4.340 0.002 0.000 0.226 178 R C 2.235 178.341 176.300 -0.323 0.000 1.125 178 R CA 1.190 57.123 56.100 -0.278 0.000 0.966 178 R CB -0.904 29.221 30.300 -0.291 0.000 0.861 178 R HN 0.536 nan 8.270 nan 0.000 0.433 179 E N 1.094 121.024 120.200 -0.450 0.000 2.338 179 E HA -0.035 4.316 4.350 0.002 0.000 0.197 179 E C 0.531 176.967 176.600 -0.274 0.000 1.007 179 E CA 0.509 56.683 56.400 -0.376 0.000 0.849 179 E CB 0.104 29.528 29.700 -0.461 0.000 0.774 179 E HN 0.179 nan 8.360 nan 0.000 0.506 180 V N -2.074 117.651 119.914 -0.315 0.000 2.950 180 V HA 0.344 4.465 4.120 0.002 0.000 0.295 180 V C -0.425 175.451 176.094 -0.364 0.000 1.297 180 V CA -1.105 60.989 62.300 -0.344 0.000 0.962 180 V CB 1.551 33.067 31.823 -0.512 0.000 1.081 180 V HN 0.016 nan 8.190 nan 0.000 0.432 181 T N 2.948 117.324 114.554 -0.297 0.000 2.728 181 T HA 0.826 5.177 4.350 0.002 0.000 0.296 181 T C -0.352 174.163 174.700 -0.308 0.000 0.940 181 T CA -0.429 61.516 62.100 -0.258 0.000 1.013 181 T CB 0.839 69.603 68.868 -0.173 0.000 0.912 181 T HN 0.776 nan 8.240 nan 0.000 0.484 182 M N 2.361 121.759 119.600 -0.337 0.000 2.682 182 M HA 0.364 4.845 4.480 0.002 0.000 0.272 182 M C -0.114 176.042 176.300 -0.240 0.000 1.232 182 M CA -0.603 54.491 55.300 -0.344 0.000 0.849 182 M CB 2.494 34.720 32.600 -0.624 0.000 1.695 182 M HN 0.884 nan 8.290 nan 0.000 0.481 183 S N 0.810 116.410 115.700 -0.167 0.000 2.558 183 S HA 0.095 4.566 4.470 0.002 0.000 0.288 183 S C 0.802 175.336 174.600 -0.110 0.000 1.318 183 S CA -0.157 57.981 58.200 -0.103 0.000 1.056 183 S CB 0.625 63.795 63.200 -0.050 0.000 0.853 183 S HN 0.681 nan 8.310 nan 0.000 0.505 184 Q N 1.656 121.409 119.800 -0.078 0.000 2.181 184 Q HA -0.193 4.148 4.340 0.002 0.000 0.205 184 Q C 1.169 177.150 176.000 -0.032 0.000 0.980 184 Q CA 2.040 57.807 55.803 -0.060 0.000 0.862 184 Q CB -0.429 28.287 28.738 -0.037 0.000 0.905 184 Q HN 0.833 nan 8.270 nan 0.000 0.429 185 D N 0.910 121.301 120.400 -0.015 0.000 2.149 185 D HA -0.164 4.477 4.640 0.002 0.000 0.198 185 D C 1.733 178.062 176.300 0.048 0.000 0.990 185 D CA 1.472 55.482 54.000 0.018 0.000 0.839 185 D CB -0.138 40.676 40.800 0.024 0.000 0.948 185 D HN 0.293 nan 8.370 nan 0.000 0.460 186 A N 0.542 123.375 122.820 0.023 0.000 1.840 186 A HA -0.054 4.267 4.320 0.002 0.000 0.214 186 A C 2.196 179.746 177.584 -0.056 0.000 1.198 186 A CA 0.689 52.746 52.037 0.033 0.000 0.608 186 A CB -0.913 18.017 19.000 -0.116 0.000 0.839 186 A HN 0.169 nan 8.150 nan 0.000 0.443 187 L N -0.999 120.171 121.223 -0.090 0.000 2.064 187 L HA -0.261 4.080 4.340 0.002 0.000 0.216 187 L C 2.613 179.504 176.870 0.035 0.000 1.077 187 L CA 1.661 56.483 54.840 -0.030 0.000 0.766 187 L CB -0.574 41.434 42.059 -0.084 0.000 0.890 187 L HN 0.472 nan 8.230 nan 0.000 0.435 188 L N -0.296 120.946 121.223 0.033 0.000 2.093 188 L HA -0.101 4.240 4.340 0.002 0.000 0.208 188 L C 2.618 179.537 176.870 0.082 0.000 1.085 188 L CA 1.887 56.755 54.840 0.047 0.000 0.755 188 L CB -0.666 41.413 42.059 0.033 0.000 0.904 188 L HN 0.148 nan 8.230 nan 0.000 0.435 189 A N -0.387 122.510 122.820 0.128 0.000 1.883 189 A HA -0.166 4.155 4.320 0.002 0.000 0.217 189 A C 2.479 180.202 177.584 0.232 0.000 1.186 189 A CA 1.986 54.140 52.037 0.195 0.000 0.624 189 A CB -1.251 17.938 19.000 0.314 0.000 0.822 189 A HN 0.541 nan 8.150 nan 0.000 0.444 190 A N -0.568 122.412 122.820 0.266 0.000 1.883 190 A HA -0.107 4.214 4.320 0.002 0.000 0.217 190 A C 2.171 179.843 177.584 0.145 0.000 1.186 190 A CA 1.893 54.065 52.037 0.224 0.000 0.624 190 A CB -0.729 18.256 19.000 -0.025 0.000 0.822 190 A HN 0.691 nan 8.150 nan 0.000 0.444 191 L N -0.053 121.234 121.223 0.106 0.000 1.989 191 L HA -0.186 4.155 4.340 0.002 0.000 0.211 191 L C 2.567 179.471 176.870 0.057 0.000 1.071 191 L CA 2.203 57.081 54.840 0.064 0.000 0.749 191 L CB -0.524 41.557 42.059 0.036 0.000 0.890 191 L HN 0.371 nan 8.230 nan 0.000 0.431 192 R N -0.726 119.812 120.500 0.063 0.000 2.120 192 R HA -0.076 4.265 4.340 0.002 0.000 0.234 192 R C 1.724 178.071 176.300 0.078 0.000 1.123 192 R CA 1.118 57.251 56.100 0.056 0.000 0.975 192 R CB -0.512 29.817 30.300 0.048 0.000 0.866 192 R HN 0.357 nan 8.270 nan 0.000 0.446 193 L N 0.671 121.959 121.223 0.108 0.000 2.718 193 L HA 0.056 4.397 4.340 0.002 0.000 0.242 193 L C 0.405 177.377 176.870 0.170 0.000 1.203 193 L CA 0.310 55.235 54.840 0.142 0.000 1.011 193 L CB 0.412 42.571 42.059 0.166 0.000 1.250 193 L HN 0.009 nan 8.230 nan 0.000 0.437 194 S N -0.566 115.207 115.700 0.122 0.000 3.067 194 S HA 0.295 4.766 4.470 0.002 0.000 0.253 194 S C 0.949 175.588 174.600 0.064 0.000 0.942 194 S CA 0.166 58.428 58.200 0.103 0.000 1.197 194 S CB 1.043 64.296 63.200 0.089 0.000 1.143 194 S HN 0.330 nan 8.310 nan 0.000 0.638 195 A N 0.567 123.426 122.820 0.064 0.000 2.847 195 A HA 0.001 4.322 4.320 0.002 0.000 0.263 195 A C 1.654 179.243 177.584 0.009 0.000 1.391 195 A CA 1.472 53.535 52.037 0.043 0.000 0.866 195 A CB -2.070 16.961 19.000 0.051 0.000 1.057 195 A HN 1.861 nan 8.150 nan 0.000 0.673 196 G N -2.321 106.473 108.800 -0.011 0.000 2.213 196 G HA2 0.063 4.024 3.960 0.002 0.000 0.226 196 G HA3 0.063 4.024 3.960 0.002 0.000 0.226 196 G C 0.700 175.516 174.900 -0.139 0.000 0.992 196 G CA 1.185 46.243 45.100 -0.070 0.000 0.632 196 G HN 2.354 nan 8.290 nan 0.000 0.511 197 S N 1.784 117.424 115.700 -0.100 0.000 2.509 197 S HA 0.445 4.916 4.470 0.002 0.000 0.287 197 S C -0.332 174.180 174.600 -0.147 0.000 1.248 197 S CA -0.016 58.097 58.200 -0.145 0.000 1.089 197 S CB 1.214 64.389 63.200 -0.041 0.000 0.900 197 S HN 0.154 nan 8.310 nan 0.000 0.496 198 P HA 0.123 nan 4.420 nan 0.000 0.222 198 P C 1.541 178.840 177.300 -0.001 0.000 1.153 198 P CA 0.712 63.689 63.100 -0.204 0.000 0.798 198 P CB -0.124 31.192 31.700 -0.639 0.000 0.796 199 G N 0.488 109.244 108.800 -0.074 0.000 2.404 199 G HA2 -0.191 3.770 3.960 0.002 0.000 0.215 199 G HA3 -0.191 3.770 3.960 0.002 0.000 0.215 199 G C 1.647 176.623 174.900 0.126 0.000 1.174 199 G CA 0.862 45.992 45.100 0.049 0.000 0.780 199 G HN 0.279 nan 8.290 nan 0.000 0.537 200 A N 1.197 124.073 122.820 0.093 0.000 1.898 200 A HA 0.292 4.613 4.320 0.002 0.000 0.216 200 A C 2.814 180.478 177.584 0.134 0.000 1.181 200 A CA 2.176 54.282 52.037 0.114 0.000 0.620 200 A CB -0.833 18.222 19.000 0.092 0.000 0.819 200 A HN 0.771 nan 8.150 nan 0.000 0.442 201 A N 0.141 123.034 122.820 0.123 0.000 1.859 201 A HA -0.171 4.150 4.320 0.002 0.000 0.217 201 A C 2.192 179.905 177.584 0.215 0.000 1.198 201 A CA 1.705 53.829 52.037 0.146 0.000 0.629 201 A CB -0.848 18.235 19.000 0.139 0.000 0.830 201 A HN 0.594 nan 8.150 nan 0.000 0.446 202 L N -0.439 120.940 121.223 0.259 0.000 2.021 202 L HA -0.258 4.083 4.340 0.002 0.000 0.215 202 L C 2.647 179.693 176.870 0.292 0.000 1.074 202 L CA 2.654 57.676 54.840 0.304 0.000 0.760 202 L CB -1.040 41.186 42.059 0.278 0.000 0.889 202 L HN 0.439 nan 8.230 nan 0.000 0.433 203 A N -0.424 122.530 122.820 0.224 0.000 2.070 203 A HA -0.162 4.159 4.320 0.002 0.000 0.220 203 A C 2.236 179.935 177.584 0.191 0.000 1.159 203 A CA 1.103 53.258 52.037 0.196 0.000 0.656 203 A CB -0.560 18.539 19.000 0.165 0.000 0.800 203 A HN 0.555 nan 8.150 nan 0.000 0.453 204 L N -2.022 119.298 121.223 0.162 0.000 2.191 204 L HA -0.171 4.170 4.340 0.002 0.000 0.212 204 L C 2.149 179.077 176.870 0.098 0.000 1.103 204 L CA 1.184 56.096 54.840 0.120 0.000 0.769 204 L CB -0.316 41.772 42.059 0.048 0.000 0.908 204 L HN 0.464 nan 8.230 nan 0.000 0.438 205 F N -0.929 119.165 119.950 0.240 0.000 2.317 205 F HA 0.020 4.547 4.527 0.000 0.000 0.293 205 F C 1.815 177.701 175.800 0.142 0.000 1.085 205 F CA -0.182 57.929 58.000 0.185 0.000 1.390 205 F CB -0.429 38.583 39.000 0.019 0.000 1.077 205 F HN -0.040 nan 8.300 nan 0.000 0.517 209 N N 0.840 119.657 118.700 0.195 0.000 2.036 209 N HA -0.187 4.554 4.740 0.002 0.000 0.199 209 N C 1.332 176.911 175.510 0.115 0.000 1.036 209 N CA 1.826 55.011 53.050 0.224 0.000 0.870 209 N CB -0.321 38.333 38.487 0.279 0.000 1.055 209 N HN 0.409 nan 8.380 nan 0.000 0.436 210 W N 2.062 123.336 121.300 -0.043 0.000 2.338 210 W HA -0.193 4.467 4.660 0.001 0.000 0.304 210 W C 1.915 178.367 176.519 -0.110 0.000 1.212 210 W CA 1.154 58.402 57.345 -0.162 0.000 1.264 210 W CB 0.042 29.498 29.460 -0.007 0.000 1.142 210 W HN 0.224 nan 8.180 nan 0.000 0.512 211 Q N 0.045 119.931 119.800 0.142 0.000 2.079 211 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 211 Q C 2.353 178.316 176.000 -0.063 0.000 0.974 211 Q CA 1.817 57.656 55.803 0.061 0.000 0.840 211 Q CB -1.369 27.432 28.738 0.105 0.000 0.898 211 Q HN 0.320 nan 8.270 nan 0.000 0.430 212 A N 1.198 123.992 122.820 -0.043 0.000 2.019 212 A HA -0.172 4.149 4.320 0.002 0.000 0.219 212 A C 2.170 179.656 177.584 -0.163 0.000 1.164 212 A CA 1.376 53.392 52.037 -0.035 0.000 0.644 212 A CB -0.417 18.623 19.000 0.067 0.000 0.805 212 A HN 0.211 nan 8.150 nan 0.000 0.449 213 R N -0.306 119.887 120.500 -0.511 0.000 2.119 213 R HA -0.049 4.292 4.340 0.002 0.000 0.222 213 R C 1.742 177.638 176.300 -0.674 0.000 1.088 213 R CA 1.256 56.757 56.100 -0.997 0.000 0.984 213 R CB -0.157 28.987 30.300 -1.926 0.000 0.884 213 R HN 0.673 nan 8.270 nan 0.000 0.447 214 E N -0.692 119.203 120.200 -0.508 0.000 2.150 214 E HA -0.103 4.248 4.350 0.002 0.000 0.193 214 E C 1.602 178.088 176.600 -0.190 0.000 0.985 214 E CA 1.500 57.720 56.400 -0.301 0.000 0.814 214 E CB 0.103 29.714 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 2.788 215 T HA -0.108 4.243 4.350 0.002 0.000 0.268 215 T C 1.802 176.443 174.700 -0.098 0.000 1.044 215 T CA 0.573 62.616 62.100 -0.095 0.000 1.139 215 T CB -0.051 68.783 68.868 -0.057 0.000 0.867 215 T HN 0.136 nan 8.240 nan 0.000 0.454 216 L N 0.281 121.428 121.223 -0.128 0.000 2.093 216 L HA -0.080 4.261 4.340 0.002 0.000 0.208 216 L C 2.298 179.093 176.870 -0.125 0.000 1.085 216 L CA 1.226 56.007 54.840 -0.098 0.000 0.755 216 L CB -0.310 41.706 42.059 -0.072 0.000 0.904 216 L HN 0.367 nan 8.230 nan 0.000 0.435 217 C N -0.644 118.553 119.300 -0.172 0.000 2.448 217 C HA -0.090 4.371 4.460 0.002 0.000 0.280 217 C C 2.601 177.520 174.990 -0.119 0.000 1.398 217 C CA 0.268 59.193 59.018 -0.156 0.000 1.774 217 C CB -0.628 27.002 27.740 -0.183 0.000 1.888 217 C HN 0.561 nan 8.230 nan 0.000 0.519 218 Q N 0.741 120.480 119.800 -0.102 0.000 2.096 218 Q HA -0.022 4.319 4.340 0.002 0.000 0.197 218 Q C 2.536 178.503 176.000 -0.054 0.000 0.964 218 Q CA 1.514 57.275 55.803 -0.070 0.000 0.838 218 Q CB -0.257 28.443 28.738 -0.063 0.000 0.906 218 Q HN 0.699 nan 8.270 nan 0.000 0.444 219 A N 0.985 123.765 122.820 -0.066 0.000 1.902 219 A HA -0.154 4.167 4.320 0.002 0.000 0.217 219 A C 2.005 179.535 177.584 -0.090 0.000 1.181 219 A CA 0.883 52.890 52.037 -0.050 0.000 0.623 219 A CB -0.694 18.270 19.000 -0.060 0.000 0.818 219 A HN 0.348 nan 8.150 nan 0.000 0.443 220 L N -0.692 120.438 121.223 -0.155 0.000 2.083 220 L HA -0.188 4.153 4.340 0.002 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 -1.414 121.311 122.820 -0.158 0.000 2.067 221 A HA -0.275 4.046 4.320 0.002 0.000 0.219 221 A C 2.007 179.524 177.584 -0.111 0.000 1.158 221 A CA 1.258 53.216 52.037 -0.133 0.000 0.661 221 A CB -0.609 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 1.490 121.683 120.300 -0.177 0.000 2.231 222 Y HA -0.125 4.426 4.550 0.002 0.000 0.294 222 Y C 2.794 178.588 175.900 -0.178 0.000 1.120 222 Y CA 1.588 59.602 58.100 -0.144 0.000 1.141 222 Y CB -0.556 37.831 38.460 -0.121 0.000 1.022 222 Y HN 0.376 nan 8.280 nan 0.000 0.523 223 S N -0.467 114.949 115.700 -0.473 0.000 2.356 223 S HA -0.182 4.289 4.470 0.002 0.000 0.223 223 S C 2.062 176.286 174.600 -0.627 0.000 1.032 223 S CA 1.443 59.248 58.200 -0.657 0.000 1.005 223 S CB -1.316 61.426 63.200 -0.764 0.000 0.867 223 S HN 0.249 nan 8.310 nan 0.000 0.449 224 V N 4.213 123.775 119.914 -0.586 0.000 2.250 224 V HA -0.149 3.972 4.120 0.002 0.000 0.253 224 V C 0.183 176.138 176.094 -0.231 0.000 1.065 224 V CA 2.460 64.556 62.300 -0.340 0.000 1.039 224 V CB -1.630 29.998 31.823 -0.324 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 1.824 179.098 177.300 -0.044 0.000 1.157 225 P CA 1.805 64.840 63.100 -0.109 0.000 0.799 225 P CB 0.016 31.651 31.700 -0.107 0.000 0.809 226 S N -1.168 114.384 115.700 -0.248 0.000 2.446 226 S HA 0.221 4.692 4.470 0.002 0.000 0.225 226 S C 1.895 176.448 174.600 -0.078 0.000 1.016 226 S CA 1.241 59.287 58.200 -0.256 0.000 0.943 226 S CB -1.145 61.640 63.200 -0.692 0.000 0.786 226 S HN 0.295 nan 8.310 nan 0.000 0.508 227 G N 1.429 110.235 108.800 0.010 0.000 2.284 227 G HA2 -0.261 3.700 3.960 0.002 0.000 0.230 227 G HA3 -0.261 3.700 3.960 0.002 0.000 0.230 227 G C 0.007 175.097 174.900 0.317 0.000 1.021 227 G CA 0.212 45.449 45.100 0.229 0.000 0.619 227 G HN 0.639 nan 8.290 nan 0.000 0.510 228 D N 0.513 120.981 120.400 0.114 0.000 2.441 228 D HA 0.194 4.835 4.640 0.002 0.000 0.243 228 D C 0.890 177.303 176.300 0.188 0.000 1.257 228 D CA -0.327 53.788 54.000 0.190 0.000 1.027 228 D CB -0.330 40.586 40.800 0.193 0.000 1.084 228 D HN 0.443 nan 8.370 nan 0.000 0.514 229 W N 2.023 123.380 121.300 0.094 0.000 2.658 229 W HA -0.045 4.615 4.660 0.001 0.000 0.263 229 W C 1.600 178.209 176.519 0.150 0.000 1.274 229 W CA -0.181 57.221 57.345 0.094 0.000 1.343 229 W CB -0.615 28.886 29.460 0.069 0.000 1.106 229 W HN 0.478 nan 8.180 nan 0.000 0.615 230 Y N 1.590 122.032 120.300 0.236 0.000 2.651 230 Y HA -0.164 4.387 4.550 0.001 0.000 0.296 230 Y C 2.367 178.336 175.900 0.115 0.000 1.150 230 Y CA 1.050 59.241 58.100 0.151 0.000 1.348 230 Y CB -0.658 37.873 38.460 0.118 0.000 0.983 230 Y HN -0.036 nan 8.280 nan 0.000 0.555 231 S N -1.042 114.678 115.700 0.033 0.000 2.489 231 S HA -0.090 4.381 4.470 0.002 0.000 0.228 231 S C 1.752 176.318 174.600 -0.057 0.000 0.995 231 S CA 0.807 58.980 58.200 -0.046 0.000 0.934 231 S CB -0.738 62.532 63.200 0.116 0.000 0.771 231 S HN 0.512 nan 8.310 nan 0.000 0.522 232 L N 0.496 121.714 121.223 -0.009 0.000 2.376 232 L HA 0.080 4.421 4.340 0.002 0.000 0.219 232 L C 2.376 179.248 176.870 0.003 0.000 1.133 232 L CA 0.199 55.038 54.840 -0.000 0.000 0.816 232 L CB -0.605 41.480 42.059 0.043 0.000 0.933 232 L HN 0.294 nan 8.230 nan 0.000 0.449 233 L N 0.808 122.014 121.223 -0.028 0.000 2.064 233 L HA -0.292 4.049 4.340 0.002 0.000 0.216 233 L C 2.642 179.502 176.870 -0.017 0.000 1.077 233 L CA 2.259 57.084 54.840 -0.024 0.000 0.766 233 L CB -0.864 41.124 42.059 -0.119 0.000 0.890 233 L HN 0.240 nan 8.230 nan 0.000 0.435 234 A N -1.217 121.574 122.820 -0.048 0.000 1.930 234 A HA -0.019 4.302 4.320 0.002 0.000 0.217 234 A C 2.408 180.002 177.584 0.017 0.000 1.175 234 A CA 1.700 53.725 52.037 -0.021 0.000 0.627 234 A CB -0.973 18.000 19.000 -0.046 0.000 0.815 234 A HN 0.559 nan 8.150 nan 0.000 0.443 235 A N -0.626 122.199 122.820 0.009 0.000 1.929 235 A HA 0.111 4.432 4.320 0.002 0.000 0.216 235 A C 2.115 179.731 177.584 0.053 0.000 1.176 235 A CA 1.391 53.443 52.037 0.024 0.000 0.628 235 A CB -0.371 18.631 19.000 0.002 0.000 0.816 235 A HN 0.458 nan 8.150 nan 0.000 0.444 236 L N -1.146 120.113 121.223 0.060 0.000 2.200 236 L HA 0.064 4.405 4.340 0.002 0.000 0.200 236 L C 1.225 178.153 176.870 0.096 0.000 1.072 236 L CA 0.136 55.021 54.840 0.075 0.000 0.787 236 L CB -0.395 41.712 42.059 0.080 0.000 0.957 236 L HN 0.428 nan 8.230 nan 0.000 0.459 237 N N 0.834 119.588 118.700 0.090 0.000 2.399 237 N HA -0.080 4.661 4.740 0.002 0.000 0.284 237 N C -0.705 174.891 175.510 0.143 0.000 1.283 237 N CA 0.145 53.251 53.050 0.092 0.000 0.972 237 N CB -0.013 38.510 38.487 0.060 0.000 1.328 237 N HN 0.208 nan 8.380 nan 0.000 0.486 238 H N 1.570 120.648 119.070 0.014 0.000 3.024 238 H HA -0.009 4.548 4.556 0.002 0.000 0.324 238 H C 0.012 175.341 175.328 0.002 0.000 1.347 238 H CA -0.452 55.602 56.048 0.011 0.000 1.182 238 H CB 1.194 30.966 29.762 0.016 0.000 1.889 238 H HN 0.474 nan 8.280 nan 0.000 0.528 239 E N 1.162 121.524 120.200 0.269 0.000 2.160 239 E HA -0.146 4.205 4.350 0.002 0.000 0.195 239 E C 0.290 177.026 176.600 0.226 0.000 0.991 239 E CA 1.046 57.569 56.400 0.204 0.000 0.810 239 E CB 0.321 30.077 29.700 0.093 0.000 0.742 239 E HN 0.442 nan 8.360 nan 0.000 0.466 240 Q N -0.258 119.742 119.800 0.333 0.000 2.387 240 Q HA 0.114 4.455 4.340 0.002 0.000 0.211 240 Q C 1.490 177.437 176.000 -0.089 0.000 0.952 240 Q CA 0.515 56.296 55.803 -0.037 0.000 0.957 240 Q CB 0.120 28.689 28.738 -0.281 0.000 1.002 240 Q HN 0.313 nan 8.270 nan 0.000 0.502 241 A N 2.490 125.319 122.820 0.016 0.000 1.903 241 A HA -0.187 4.134 4.320 0.002 0.000 0.219 241 A C -0.253 177.302 177.584 -0.049 0.000 1.191 241 A CA 1.691 53.730 52.037 0.002 0.000 0.638 241 A CB -1.442 17.584 19.000 0.042 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 1.584 178.788 177.300 -0.159 0.000 1.153 242 P CA 1.966 65.017 63.100 -0.081 0.000 0.848 242 P CB -0.227 31.430 31.700 -0.073 0.000 0.787 243 A N 0.330 122.990 122.820 -0.267 0.000 1.972 243 A HA -0.155 4.166 4.320 0.002 0.000 0.219 243 A C 2.418 179.535 177.584 -0.779 0.000 1.169 243 A CA 1.261 53.000 52.037 -0.497 0.000 0.635 243 A CB -1.047 17.609 19.000 -0.573 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 -0.499 0.000 2.075 244 R HA 0.039 4.380 4.340 0.002 0.000 0.226 244 R C 1.773 178.060 176.300 -0.022 0.000 1.114 244 R CA 0.811 56.763 56.100 -0.246 0.000 0.972 244 R CB -0.326 29.941 30.300 -0.054 0.000 0.869 244 R HN 0.337 nan 8.270 nan 0.000 0.437 245 L N 0.381 121.593 121.223 -0.019 0.000 2.083 245 L HA -0.179 4.162 4.340 0.002 0.000 0.209 245 L C 2.312 179.239 176.870 0.095 0.000 1.083 245 L CA 1.870 56.746 54.840 0.059 0.000 0.752 245 L CB -1.219 40.871 42.059 0.053 0.000 0.899 245 L HN 0.248 nan 8.230 nan 0.000 0.433 246 H N -1.591 117.439 119.070 -0.067 0.000 2.326 246 H HA -0.214 4.343 4.556 0.001 0.000 0.301 246 H C 1.968 177.336 175.328 0.067 0.000 1.081 246 H CA 1.807 57.829 56.048 -0.042 0.000 1.334 246 H CB -0.162 29.516 29.762 -0.141 0.000 1.385 246 H HN 0.172 nan 8.280 nan 0.000 0.504 247 W N 0.589 121.798 121.300 -0.151 0.000 2.317 247 W HA -0.193 4.467 4.660 0.001 0.000 0.318 247 W C 2.488 178.916 176.519 -0.152 0.000 1.227 247 W CA 1.377 58.586 57.345 -0.228 0.000 1.269 247 W CB -1.429 27.923 29.460 -0.181 0.000 1.155 247 W HN 0.359 nan 8.180 nan 0.000 0.484 248 L N 0.994 122.319 121.223 0.171 0.000 2.187 248 L HA -0.119 4.222 4.340 0.002 0.000 0.213 248 L C 2.230 179.163 176.870 0.104 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 0.141 0.000 0.904 248 L HN -0.089 nan 8.230 nan 0.000 0.437 249 A N -1.107 121.765 122.820 0.086 0.000 1.898 249 A HA -0.139 4.182 4.320 0.002 0.000 0.214 249 A C 2.373 179.984 177.584 0.045 0.000 1.183 249 A CA 1.742 53.829 52.037 0.082 0.000 0.622 249 A CB -1.262 17.804 19.000 0.110 0.000 0.824 249 A HN 0.595 nan 8.150 nan 0.000 0.444 250 T N -1.187 113.356 114.554 -0.018 0.000 2.803 250 T HA -0.107 4.244 4.350 0.002 0.000 0.269 250 T C 1.796 176.499 174.700 0.005 0.000 1.052 250 T CA 1.576 63.660 62.100 -0.027 0.000 1.136 250 T CB -0.575 68.242 68.868 -0.085 0.000 0.864 250 T HN 0.279 nan 8.240 nan 0.000 0.467 251 L N -0.433 120.797 121.223 0.013 0.000 2.093 251 L HA 0.049 4.390 4.340 0.002 0.000 0.208 251 L C 2.669 179.574 176.870 0.057 0.000 1.085 251 L CA 0.470 55.322 54.840 0.020 0.000 0.755 251 L CB -0.524 41.541 42.059 0.010 0.000 0.904 251 L HN 0.227 nan 8.230 nan 0.000 0.435 252 L N -0.918 120.354 121.223 0.081 0.000 2.056 252 L HA -0.189 4.152 4.340 0.002 0.000 0.207 252 L C 2.437 179.358 176.870 0.085 0.000 1.078 252 L CA 1.725 56.628 54.840 0.105 0.000 0.749 252 L CB -0.762 41.367 42.059 0.117 0.000 0.901 252 L HN 0.259 nan 8.230 nan 0.000 0.433 253 M N -0.179 119.460 119.600 0.064 0.000 2.126 253 M HA -0.240 4.241 4.480 0.002 0.000 0.259 253 M C 1.880 178.214 176.300 0.056 0.000 1.073 253 M CA 1.893 57.224 55.300 0.052 0.000 1.103 253 M CB -0.654 31.970 32.600 0.039 0.000 1.284 253 M HN 0.191 nan 8.290 nan 0.000 0.420 254 D N 0.196 120.623 120.400 0.046 0.000 2.192 254 D HA -0.251 4.390 4.640 0.002 0.000 0.189 254 D C 1.926 178.263 176.300 0.062 0.000 1.007 254 D CA 2.167 56.192 54.000 0.043 0.000 0.859 254 D CB -0.662 40.153 40.800 0.026 0.000 0.936 254 D HN 0.563 nan 8.370 nan 0.000 0.447 255 A N 0.515 123.382 122.820 0.078 0.000 1.908 255 A HA -0.156 4.165 4.320 0.002 0.000 0.218 255 A C 2.452 180.151 177.584 0.192 0.000 1.181 255 A CA 1.056 53.156 52.037 0.106 0.000 0.627 255 A CB -0.833 18.244 19.000 0.129 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 0.185 0.000 2.017 256 L HA -0.222 4.119 4.340 0.002 0.000 0.208 256 L C 2.615 179.627 176.870 0.236 0.000 1.073 256 L CA 1.848 56.821 54.840 0.222 0.000 0.745 256 L CB -0.291 41.831 42.059 0.105 0.000 0.894 256 L HN 0.387 nan 8.230 nan 0.000 0.432 257 K N -0.686 119.788 120.400 0.123 0.000 2.103 257 K HA -0.249 4.072 4.320 0.002 0.000 0.207 257 K C 2.170 178.857 176.600 0.146 0.000 1.048 257 K CA 1.330 57.674 56.287 0.095 0.000 0.930 257 K CB -0.239 32.287 32.500 0.044 0.000 0.716 257 K HN 0.214 nan 8.250 nan 0.000 0.444 258 R N 0.428 120.991 120.500 0.105 0.000 2.152 258 R HA -0.135 4.206 4.340 0.002 0.000 0.232 258 R C 2.030 178.349 176.300 0.032 0.000 1.117 258 R CA 1.173 57.295 56.100 0.037 0.000 0.981 258 R CB -0.062 30.218 30.300 -0.032 0.000 0.870 258 R HN 0.343 nan 8.270 nan 0.000 0.451 259 H N -0.996 118.143 119.070 0.114 0.000 2.457 259 H HA -0.073 4.484 4.556 0.001 0.000 0.294 259 H C 0.947 176.257 175.328 -0.031 0.000 1.064 259 H CA 1.148 57.226 56.048 0.049 0.000 1.330 259 H CB 0.206 30.002 29.762 0.058 0.000 1.395 259 H HN 0.451 nan 8.280 nan 0.000 0.541 260 H N -0.882 118.260 119.070 0.120 0.000 2.529 260 H HA 0.127 4.684 4.556 0.001 0.000 0.277 260 H C 1.003 176.354 175.328 0.038 0.000 1.004 260 H CA 0.395 56.483 56.048 0.067 0.000 1.167 260 H CB 0.815 30.609 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 3.697 3.960 0.002 0.000 0.273 261 G HA3 -0.264 3.697 3.960 0.002 0.000 0.273 261 G C 0.299 175.235 174.900 0.061 0.000 1.055 261 G CA 0.236 45.372 45.100 0.061 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 0.072 0.000 2.354 262 A HA 0.842 5.163 4.320 0.002 0.000 0.281 262 A C 1.597 179.199 177.584 0.030 0.000 1.174 262 A CA 0.857 52.923 52.037 0.048 0.000 0.828 262 A CB 0.628 19.655 19.000 0.044 0.000 1.099 262 A HN 1.812 nan 8.150 nan 0.000 0.516 263 A N 2.541 125.374 122.820 0.022 0.000 1.883 263 A HA -0.080 4.241 4.320 0.002 0.000 0.217 263 A C 1.299 178.891 177.584 0.012 0.000 1.186 263 A CA 1.061 53.107 52.037 0.014 0.000 0.624 263 A CB -0.373 18.633 19.000 0.010 0.000 0.822 263 A HN 0.779 nan 8.150 nan 0.000 0.444 264 Q N -0.081 119.726 119.800 0.012 0.000 2.304 264 Q HA 0.447 4.788 4.340 0.002 0.000 0.260 264 Q C -1.140 174.868 176.000 0.013 0.000 0.965 264 Q CA 0.205 56.014 55.803 0.010 0.000 0.898 264 Q CB 1.369 30.112 28.738 0.008 0.000 1.196 264 Q HN 0.182 nan 8.270 nan 0.000 0.402 265 V N 2.301 122.223 119.914 0.013 0.000 2.686 265 V HA 0.135 4.256 4.120 0.002 0.000 0.306 265 V C 0.854 176.957 176.094 0.015 0.000 1.065 265 V CA -0.364 61.945 62.300 0.014 0.000 0.894 265 V CB 2.125 33.955 31.823 0.012 0.000 1.004 265 V HN 0.836 nan 8.190 nan 0.000 0.424 266 T N 2.159 116.722 114.554 0.016 0.000 2.812 266 T HA -0.040 4.311 4.350 0.002 0.000 0.264 266 T C 0.930 175.640 174.700 0.017 0.000 1.042 266 T CA 1.152 63.263 62.100 0.019 0.000 1.140 266 T CB -0.106 68.772 68.868 0.016 0.000 0.870 266 T HN 0.624 nan 8.240 nan 0.000 0.445 267 N N 2.766 121.468 118.700 0.003 0.000 3.298 267 N HA 0.164 4.905 4.740 0.002 0.000 0.292 267 N C 1.288 176.801 175.510 0.005 0.000 1.271 267 N CA -0.028 53.018 53.050 -0.007 0.000 1.184 267 N CB 1.138 39.602 38.487 -0.038 0.000 1.452 267 N HN 0.265 nan 8.380 nan 0.000 0.534 268 V N -2.384 117.544 119.914 0.023 0.000 2.809 268 V HA -0.140 3.981 4.120 0.002 0.000 0.256 268 V C 1.778 177.891 176.094 0.032 0.000 1.080 268 V CA 1.173 63.488 62.300 0.025 0.000 1.102 268 V CB -0.323 31.518 31.823 0.030 0.000 0.705 268 V HN 0.210 nan 8.190 nan 0.000 0.475 269 D N 1.831 122.262 120.400 0.050 0.000 2.158 269 D HA -0.144 4.497 4.640 0.002 0.000 0.197 269 D C 1.148 177.466 176.300 0.030 0.000 0.995 269 D CA 2.100 56.143 54.000 0.072 0.000 0.846 269 D CB 0.006 40.865 40.800 0.098 0.000 0.941 269 D HN 0.689 nan 8.370 nan 0.000 0.456 270 V N -3.283 116.630 119.914 -0.001 0.000 2.637 270 V HA 0.375 4.496 4.120 0.002 0.000 0.296 270 V C -2.027 174.055 176.094 -0.019 0.000 1.118 270 V CA -0.936 61.353 62.300 -0.017 0.000 1.230 270 V CB 0.998 32.795 31.823 -0.044 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 2.251 65.345 63.100 -0.009 0.000 0.820 271 P CB 0.053 31.751 31.700 -0.004 0.000 0.778 272 G N 0.045 108.835 108.800 -0.017 0.000 2.432 272 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 272 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 272 G C 1.479 176.360 174.900 -0.032 0.000 1.135 272 G CA 0.420 45.508 45.100 -0.020 0.000 0.767 272 G HN 0.227 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 0.017 4.358 4.340 0.002 0.000 0.206 273 L C 3.035 179.881 176.870 -0.041 0.000 1.074 273 L CA 2.127 56.933 54.840 -0.056 0.000 0.746 273 L CB -1.033 40.987 42.059 -0.066 0.000 0.896 273 L HN 0.197 nan 8.230 nan 0.000 0.435 274 V N -0.410 119.489 119.914 -0.025 0.000 2.546 274 V HA -0.253 3.868 4.120 0.002 0.000 0.254 274 V C 2.343 178.432 176.094 -0.008 0.000 1.076 274 V CA 1.931 64.227 62.300 -0.006 0.000 1.087 274 V CB -1.365 30.458 31.823 -0.000 0.000 0.674 274 V HN 0.534 nan 8.190 nan 0.000 0.470 275 A N 0.240 123.050 122.820 -0.017 0.000 1.825 275 A HA -0.208 4.113 4.320 0.002 0.000 0.214 275 A C 2.281 179.864 177.584 -0.002 0.000 1.206 275 A CA 1.821 53.848 52.037 -0.017 0.000 0.609 275 A CB -0.995 17.997 19.000 -0.014 0.000 0.851 275 A HN 0.707 nan 8.150 nan 0.000 0.445 276 E N -0.328 119.864 120.200 -0.013 0.000 2.086 276 E HA -0.245 4.106 4.350 0.002 0.000 0.200 276 E C 1.965 178.544 176.600 -0.035 0.000 1.012 276 E CA 1.443 57.827 56.400 -0.028 0.000 0.812 276 E CB -0.276 29.343 29.700 -0.135 0.000 0.743 276 E HN 0.540 nan 8.360 nan 0.000 0.453 277 L N 0.249 121.449 121.223 -0.039 0.000 1.971 277 L HA -0.277 4.064 4.340 0.002 0.000 0.215 277 L C 2.558 179.505 176.870 0.129 0.000 1.072 277 L CA 1.768 56.630 54.840 0.038 0.000 0.758 277 L CB -0.452 41.640 42.059 0.054 0.000 0.889 277 L HN 0.303 nan 8.230 nan 0.000 0.433 278 A N -0.457 122.419 122.820 0.093 0.000 2.024 278 A HA -0.222 4.099 4.320 0.002 0.000 0.220 278 A C 1.897 179.555 177.584 0.123 0.000 1.164 278 A CA 1.928 54.021 52.037 0.092 0.000 0.643 278 A CB -0.619 18.296 19.000 -0.141 0.000 0.806 278 A HN 0.585 nan 8.150 nan 0.000 0.451 279 N N -0.237 118.544 118.700 0.135 0.000 2.135 279 N HA -0.107 4.634 4.740 0.002 0.000 0.186 279 N C 1.439 177.097 175.510 0.247 0.000 1.027 279 N CA 1.581 54.739 53.050 0.180 0.000 0.849 279 N CB -0.693 37.919 38.487 0.208 0.000 1.002 279 N HN 0.741 nan 8.380 nan 0.000 0.425 280 H N -0.226 118.895 119.070 0.085 0.000 2.529 280 H HA 0.184 4.741 4.556 0.001 0.000 0.277 280 H C 0.085 175.478 175.328 0.107 0.000 0.999 280 H CA 0.245 56.348 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 4.538 4.340 0.002 0.000 0.274 281 L C 0.404 177.366 176.870 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 2.909 118.627 115.700 0.030 0.000 2.560 282 S HA 0.110 4.581 4.470 0.002 0.000 0.276 282 S C -1.351 173.091 174.600 -0.262 0.000 1.350 282 S CA -0.739 57.389 58.200 -0.119 0.000 1.024 282 S CB 0.379 63.523 63.200 -0.094 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 1.435 178.644 177.300 -0.152 0.000 1.147 283 P CA 1.410 64.281 63.100 -0.382 0.000 0.790 283 P CB -0.231 31.235 31.700 -0.389 0.000 0.780 284 S N 0.029 115.643 115.700 -0.143 0.000 2.362 284 S HA -0.058 4.413 4.470 0.002 0.000 0.221 284 S C 2.286 176.814 174.600 -0.120 0.000 1.032 284 S CA 0.270 58.401 58.200 -0.115 0.000 0.973 284 S CB -1.030 62.101 63.200 -0.115 0.000 0.849 284 S HN -0.039 nan 8.310 nan 0.000 0.465 285 R N 0.993 121.427 120.500 -0.109 0.000 2.096 285 R HA 0.013 4.353 4.340 0.002 0.000 0.240 285 R C 2.361 178.619 176.300 -0.071 0.000 1.139 285 R CA 1.780 57.823 56.100 -0.096 0.000 0.952 285 R CB -0.716 29.551 30.300 -0.054 0.000 0.854 285 R HN 0.463 nan 8.270 nan 0.000 0.436 286 L N 0.146 121.347 121.223 -0.037 0.000 2.017 286 L HA -0.256 4.085 4.340 0.002 0.000 0.208 286 L C 2.690 179.555 176.870 -0.009 0.000 1.073 286 L CA 1.255 56.099 54.840 0.008 0.000 0.745 286 L CB -0.549 41.539 42.059 0.049 0.000 0.894 286 L HN 0.322 nan 8.230 nan 0.000 0.432 287 Q N -0.169 119.608 119.800 -0.039 0.000 2.045 287 Q HA -0.260 4.081 4.340 0.002 0.000 0.206 287 Q C 2.404 178.362 176.000 -0.069 0.000 0.991 287 Q CA 2.029 57.804 55.803 -0.047 0.000 0.851 287 Q CB -0.489 28.208 28.738 -0.068 0.000 0.911 287 Q HN 0.562 nan 8.270 nan 0.000 0.418 288 A N 1.209 123.947 122.820 -0.136 0.000 1.869 288 A HA -0.231 4.090 4.320 0.002 0.000 0.218 288 A C 2.177 179.729 177.584 -0.054 0.000 1.203 288 A CA 1.865 53.770 52.037 -0.220 0.000 0.638 288 A CB -0.970 17.730 19.000 -0.500 0.000 0.831 288 A HN 0.371 nan 8.150 nan 0.000 0.450 289 I N -0.731 119.852 120.570 0.021 0.000 2.163 289 I HA -0.267 3.904 4.170 0.002 0.000 0.243 289 I C 2.521 178.683 176.117 0.075 0.000 1.085 289 I CA 1.328 62.678 61.300 0.084 0.000 1.347 289 I CB -0.478 37.523 38.000 0.001 0.000 1.044 289 I HN 0.359 nan 8.210 nan 0.000 0.408 290 L N 0.790 122.047 121.223 0.055 0.000 2.051 290 L HA -0.258 4.083 4.340 0.002 0.000 0.214 290 L C 2.496 179.412 176.870 0.076 0.000 1.076 290 L CA 2.008 56.889 54.840 0.069 0.000 0.758 290 L CB -0.770 41.320 42.059 0.051 0.000 0.890 290 L HN 0.363 nan 8.230 nan 0.000 0.433 291 G N -1.100 107.728 108.800 0.047 0.000 2.414 291 G HA2 -0.273 3.688 3.960 0.002 0.000 0.215 291 G HA3 -0.273 3.688 3.960 0.002 0.000 0.215 291 G C 0.995 175.936 174.900 0.068 0.000 1.188 291 G CA 0.897 46.024 45.100 0.046 0.000 0.783 291 G HN 0.356 nan 8.290 nan 0.000 0.537 292 D N 0.050 120.490 120.400 0.067 0.000 2.123 292 D HA -0.100 4.541 4.640 0.002 0.000 0.196 292 D C 2.676 179.043 176.300 0.113 0.000 0.992 292 D CA 0.736 54.792 54.000 0.093 0.000 0.833 292 D CB -0.289 40.592 40.800 0.135 0.000 0.954 292 D HN 0.178 nan 8.370 nan 0.000 0.455 293 V N -0.063 119.920 119.914 0.114 0.000 2.343 293 V HA -0.287 3.834 4.120 0.002 0.000 0.247 293 V C 2.551 178.720 176.094 0.124 0.000 1.051 293 V CA 1.244 63.615 62.300 0.118 0.000 1.036 293 V CB -0.403 31.495 31.823 0.125 0.000 0.654 293 V HN 0.389 nan 8.190 nan 0.000 0.451 294 C N -0.933 118.450 119.300 0.139 0.000 2.436 294 C HA -0.162 4.299 4.460 0.002 0.000 0.277 294 C C 2.623 177.721 174.990 0.179 0.000 1.241 294 C CA 0.994 60.103 59.018 0.153 0.000 1.721 294 C CB -1.233 26.610 27.740 0.171 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 0.053 0.000 2.389 295 H HA -0.081 4.476 4.556 0.001 0.000 0.299 295 H C 2.085 177.438 175.328 0.041 0.000 1.081 295 H CA 1.390 57.466 56.048 0.047 0.000 1.345 295 H CB -0.028 29.770 29.762 0.061 0.000 1.393 295 H HN 0.350 nan 8.280 nan 0.000 0.520 296 I N 0.679 121.348 120.570 0.165 0.000 2.361 296 I HA -0.210 3.961 4.170 0.002 0.000 0.251 296 I C 2.662 178.822 176.117 0.073 0.000 1.133 296 I CA 0.947 62.308 61.300 0.103 0.000 1.413 296 I CB -0.276 37.778 38.000 0.089 0.000 1.073 296 I HN 0.098 nan 8.210 nan 0.000 0.424 297 R N 0.326 120.869 120.500 0.071 0.000 2.092 297 R HA -0.197 4.144 4.340 0.002 0.000 0.231 297 R C 2.284 178.594 176.300 0.017 0.000 1.119 297 R CA 1.438 57.562 56.100 0.041 0.000 0.970 297 R CB -0.216 30.109 30.300 0.042 0.000 0.864 297 R HN 0.377 nan 8.270 nan 0.000 0.440 298 E N 1.083 121.294 120.200 0.017 0.000 2.072 298 E HA -0.217 4.134 4.350 0.002 0.000 0.191 298 E C 1.700 178.298 176.600 -0.005 0.000 0.985 298 E CA 1.521 57.913 56.400 -0.013 0.000 0.801 298 E CB -0.029 29.643 29.700 -0.048 0.000 0.750 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 Q N 0.300 120.110 119.800 0.016 0.000 2.226 299 Q HA -0.117 4.224 4.340 0.002 0.000 0.204 299 Q C 2.532 178.539 176.000 0.012 0.000 0.975 299 Q CA 1.030 56.842 55.803 0.016 0.000 0.866 299 Q CB -0.326 28.430 28.738 0.031 0.000 0.915 299 Q HN 0.324 nan 8.270 nan 0.000 0.440 300 L N 0.042 121.274 121.223 0.014 0.000 2.027 300 L HA -0.111 4.230 4.340 0.002 0.000 0.206 300 L C 2.616 179.487 176.870 0.000 0.000 1.074 300 L CA 1.134 55.981 54.840 0.011 0.000 0.745 300 L CB -0.414 41.654 42.059 0.015 0.000 0.898 300 L HN 0.286 nan 8.230 nan 0.000 0.433 301 M N -0.355 119.239 119.600 -0.009 0.000 2.077 301 M HA -0.147 4.334 4.480 0.002 0.000 0.261 301 M C 2.630 178.921 176.300 -0.015 0.000 1.070 301 M CA 2.113 57.402 55.300 -0.018 0.000 1.125 301 M CB -0.432 32.149 32.600 -0.032 0.000 1.339 301 M HN 0.382 nan 8.290 nan 0.000 0.409 302 S N 0.252 115.943 115.700 -0.016 0.000 2.326 302 S HA -0.010 4.461 4.470 0.002 0.000 0.211 302 S C 0.969 175.564 174.600 -0.008 0.000 1.031 302 S CA 0.098 58.289 58.200 -0.015 0.000 0.985 302 S CB -1.147 62.041 63.200 -0.020 0.000 0.961 302 S HN 0.213 nan 8.310 nan 0.000 0.436 303 V N 3.516 123.427 119.914 -0.004 0.000 2.583 303 V HA -0.048 4.073 4.120 0.002 0.000 0.302 303 V C 1.768 177.862 176.094 0.000 0.000 1.033 303 V CA 0.892 63.192 62.300 -0.001 0.000 1.194 303 V CB -0.462 31.363 31.823 0.003 0.000 0.879 303 V HN 0.716 nan 8.190 nan 0.000 0.482 304 T N 3.811 118.365 114.554 -0.000 0.000 2.653 304 T HA -0.195 4.156 4.350 0.002 0.000 0.267 304 T C 1.066 175.768 174.700 0.002 0.000 1.037 304 T CA 1.917 64.017 62.100 0.001 0.000 1.159 304 T CB -0.157 68.711 68.868 0.001 0.000 0.859 304 T HN 1.110 nan 8.240 nan 0.000 0.449 305 G N 0.126 108.929 108.800 0.004 0.000 4.574 305 G HA2 0.491 4.452 3.960 0.002 0.000 0.236 305 G HA3 0.491 4.452 3.960 0.002 0.000 0.236 305 G C -0.228 174.676 174.900 0.007 0.000 1.733 305 G CA -0.767 44.336 45.100 0.005 0.000 0.605 305 G HN 0.369 nan 8.290 nan 0.000 0.352 306 I N -0.018 120.557 120.570 0.009 0.000 3.211 306 I HA 0.198 4.369 4.170 0.002 0.000 0.297 306 I C 0.179 176.304 176.117 0.014 0.000 1.095 306 I CA -0.973 60.334 61.300 0.012 0.000 1.239 306 I CB 0.538 38.547 38.000 0.015 0.000 1.455 306 I HN 0.051 nan 8.210 nan 0.000 0.630 307 N N 2.511 121.220 118.700 0.016 0.000 2.405 307 N HA 0.060 4.801 4.740 0.002 0.000 0.260 307 N C 0.889 176.414 175.510 0.025 0.000 1.152 307 N CA 0.112 53.173 53.050 0.018 0.000 0.948 307 N CB 1.000 39.498 38.487 0.019 0.000 1.111 307 N HN 0.491 nan 8.380 nan 0.000 0.485 308 R N 2.807 123.322 120.500 0.025 0.000 2.091 308 R HA -0.160 4.181 4.340 0.002 0.000 0.238 308 R C 1.501 177.826 176.300 0.042 0.000 1.136 308 R CA 1.495 57.615 56.100 0.033 0.000 0.959 308 R CB 0.133 30.451 30.300 0.031 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 0.040 0.000 2.017 309 E HA -0.215 4.136 4.350 0.002 0.000 0.193 309 E C 2.109 178.744 176.600 0.059 0.000 0.997 309 E CA 1.260 57.691 56.400 0.051 0.000 0.804 309 E CB -0.149 29.577 29.700 0.043 0.000 0.757 309 E HN 0.384 nan 8.360 nan 0.000 0.448 310 L N 0.552 121.802 121.223 0.045 0.000 1.970 310 L HA -0.218 4.123 4.340 0.002 0.000 0.212 310 L C 2.617 179.511 176.870 0.040 0.000 1.071 310 L CA 1.138 56.002 54.840 0.039 0.000 0.751 310 L CB -0.378 41.696 42.059 0.024 0.000 0.889 310 L HN 0.306 nan 8.230 nan 0.000 0.432 311 L N 0.354 121.599 121.223 0.037 0.000 1.978 311 L HA -0.321 4.020 4.340 0.002 0.000 0.218 311 L C 2.386 179.286 176.870 0.050 0.000 1.075 311 L CA 2.134 56.998 54.840 0.039 0.000 0.767 311 L CB -0.580 41.502 42.059 0.039 0.000 0.890 311 L HN 0.235 nan 8.230 nan 0.000 0.434 312 I N -1.714 118.895 120.570 0.065 0.000 2.226 312 I HA -0.320 3.851 4.170 0.002 0.000 0.245 312 I C 2.187 178.369 176.117 0.108 0.000 1.100 312 I CA 1.672 63.023 61.300 0.086 0.000 1.374 312 I CB -0.878 37.177 38.000 0.091 0.000 1.057 312 I HN 0.286 nan 8.210 nan 0.000 0.413 313 T N -0.113 114.511 114.554 0.118 0.000 2.759 313 T HA -0.247 4.104 4.350 0.002 0.000 0.269 313 T C 1.552 176.288 174.700 0.059 0.000 1.042 313 T CA 2.007 64.197 62.100 0.150 0.000 1.140 313 T CB -0.377 68.569 68.868 0.130 0.000 0.864 313 T HN 0.413 nan 8.240 nan 0.000 0.455 314 D N 0.613 121.030 120.400 0.028 0.000 2.123 314 D HA -0.005 4.636 4.640 0.002 0.000 0.200 314 D C 2.044 178.333 176.300 -0.019 0.000 0.976 314 D CA 0.529 54.522 54.000 -0.013 0.000 0.831 314 D CB -0.365 40.432 40.800 -0.006 0.000 0.974 314 D HN 0.255 nan 8.370 nan 0.000 0.469 315 L N 0.146 121.380 121.223 0.019 0.000 1.989 315 L HA -0.163 4.178 4.340 0.002 0.000 0.211 315 L C 2.346 179.217 176.870 0.002 0.000 1.071 315 L CA 1.089 55.938 54.840 0.015 0.000 0.749 315 L CB -0.326 41.770 42.059 0.062 0.000 0.890 315 L HN 0.198 nan 8.230 nan 0.000 0.431 316 L N -0.413 120.857 121.223 0.079 0.000 1.943 316 L HA -0.316 4.025 4.340 0.002 0.000 0.215 316 L C 2.639 179.539 176.870 0.049 0.000 1.074 316 L CA 1.633 56.558 54.840 0.142 0.000 0.759 316 L CB -0.886 41.338 42.059 0.276 0.000 0.888 316 L HN 0.318 nan 8.230 nan 0.000 0.433 317 L N -0.528 120.692 121.223 -0.005 0.000 2.081 317 L HA -0.269 4.072 4.340 0.002 0.000 0.212 317 L C 2.876 179.659 176.870 -0.145 0.000 1.080 317 L CA 1.369 56.154 54.840 -0.093 0.000 0.754 317 L CB -0.592 41.368 42.059 -0.165 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 -0.195 0.000 2.096 318 R HA -0.149 4.192 4.340 0.002 0.000 0.235 318 R C 2.314 178.222 176.300 -0.653 0.000 1.127 318 R CA 1.309 57.190 56.100 -0.365 0.000 0.968 318 R CB -0.196 29.904 30.300 -0.335 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 3.906 4.170 0.002 0.000 0.245 319 I C 1.808 177.644 176.117 -0.469 0.000 1.100 319 I CA 1.529 62.518 61.300 -0.519 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 -0.586 119.433 120.200 -0.302 0.000 2.268 320 E HA -0.261 4.090 4.350 0.002 0.000 0.195 320 E C 1.818 178.369 176.600 -0.082 0.000 0.995 320 E CA 0.812 57.111 56.400 -0.169 0.000 0.836 320 E CB -0.094 29.592 29.700 -0.023 0.000 0.763 320 E HN 0.486 nan 8.360 nan 0.000 0.491 321 H N -0.895 118.042 119.070 -0.222 0.000 2.512 321 H HA -0.051 4.506 4.556 0.002 0.000 0.279 321 H C 1.081 176.409 175.328 0.001 0.000 0.999 321 H CA 0.971 56.947 56.048 -0.120 0.000 1.283 321 H CB 0.164 29.847 29.762 -0.132 0.000 1.421 321 H HN 0.141 nan 8.280 nan 0.000 0.554 322 Y N 0.092 120.320 120.300 -0.120 0.000 2.314 322 Y HA -0.067 4.484 4.550 0.002 0.000 0.293 322 Y C 2.228 178.017 175.900 -0.184 0.000 1.129 322 Y CA 0.606 58.608 58.100 -0.163 0.000 1.201 322 Y CB -0.648 37.719 38.460 -0.154 0.000 0.999 322 Y HN 0.204 nan 8.280 nan 0.000 0.541 323 L N -0.359 120.847 121.223 -0.028 0.000 2.275 323 L HA -0.127 4.214 4.340 0.002 0.000 0.215 323 L C 0.967 177.803 176.870 -0.058 0.000 1.119 323 L CA 0.725 55.530 54.840 -0.058 0.000 0.790 323 L CB -0.474 41.531 42.059 -0.090 0.000 0.919 323 L HN 0.140 nan 8.230 nan 0.000 0.443 324 Q N 0.899 120.636 119.800 -0.105 0.000 2.314 324 Q HA 0.199 4.540 4.340 0.002 0.000 0.258 324 Q C -2.088 173.840 176.000 -0.121 0.000 0.954 324 Q CA -1.925 53.809 55.803 -0.115 0.000 0.890 324 Q CB 0.940 29.570 28.738 -0.179 0.000 1.210 324 Q HN -0.028 nan 8.270 nan 0.000 0.410 325 P HA -0.026 nan 4.420 nan 0.000 0.264 325 P C 0.409 177.666 177.300 -0.072 0.000 1.193 325 P CA 0.846 63.908 63.100 -0.063 0.000 0.763 325 P CB 0.510 32.186 31.700 -0.039 0.000 0.810 326 G N 1.304 110.063 108.800 -0.068 0.000 2.232 326 G HA2 -0.213 3.748 3.960 0.002 0.000 0.226 326 G HA3 -0.213 3.748 3.960 0.002 0.000 0.226 326 G C 0.112 174.971 174.900 -0.069 0.000 0.996 326 G CA -0.191 44.874 45.100 -0.058 0.000 0.626 326 G HN 0.523 nan 8.290 nan 0.000 0.509 327 V N 1.408 121.257 119.914 -0.110 0.000 2.637 327 V HA 0.451 4.572 4.120 0.002 0.000 0.296 327 V C 1.070 177.120 176.094 -0.073 0.000 1.046 327 V CA 0.227 62.461 62.300 -0.109 0.000 1.066 327 V CB 1.746 33.432 31.823 -0.229 0.000 0.968 327 V HN 0.623 nan 8.190 nan 0.000 0.483 328 V N 7.743 127.632 119.914 -0.042 0.000 2.284 328 V HA 0.331 4.452 4.120 0.002 0.000 0.260 328 V C 0.251 176.288 176.094 -0.095 0.000 1.084 328 V CA -0.396 61.867 62.300 -0.062 0.000 0.894 328 V CB -0.010 31.789 31.823 -0.039 0.000 1.119 328 V HN 0.681 nan 8.190 nan 0.000 0.484 329 L N 7.046 128.153 121.223 -0.194 0.000 2.492 329 L HA 0.433 4.774 4.340 0.002 0.000 0.280 329 L C -1.533 175.167 176.870 -0.285 0.000 1.240 329 L CA -1.421 53.186 54.840 -0.388 0.000 0.831 329 L CB -0.617 41.110 42.059 -0.553 0.000 1.100 329 L HN 0.372 nan 8.230 nan 0.000 0.505 330 P HA 0.241 nan 4.420 nan 0.000 0.272 330 P C -0.895 176.269 177.300 -0.226 0.000 1.240 330 P CA -0.313 62.658 63.100 -0.215 0.000 0.791 330 P CB 1.535 33.133 31.700 -0.170 0.000 0.978 331 V N 1.628 121.399 119.914 -0.239 0.000 2.709 331 V HA 0.309 4.430 4.120 0.002 0.000 0.308 331 V C -2.107 173.763 176.094 -0.373 0.000 1.062 331 V CA -1.656 60.501 62.300 -0.238 0.000 0.901 331 V CB 1.243 32.959 31.823 -0.179 0.000 1.003 331 V HN 0.574 nan 8.190 nan 0.000 0.425 332 P HA 0.180 nan 4.420 nan 0.000 0.269 332 P C -0.529 176.570 177.300 -0.335 0.000 1.211 332 P CA 0.063 62.992 63.100 -0.286 0.000 0.781 332 P CB 0.265 31.908 31.700 -0.094 0.000 0.877 333 H N 0.616 119.693 119.070 0.012 0.000 2.570 333 H HA 0.458 5.015 4.556 0.002 0.000 0.342 333 H C 0.807 176.150 175.328 0.024 0.000 1.245 333 H CA -0.804 55.255 56.048 0.018 0.000 1.318 333 H CB 0.493 30.272 29.762 0.028 0.000 1.694 333 H HN 0.315 nan 8.280 nan 0.000 0.592 334 L N 0.000 121.321 121.223 0.163 0.000 2.949 334 L HA 0.000 4.341 4.340 0.002 0.000 0.249 334 L CA 0.000 54.893 54.840 0.088 0.000 0.813 334 L CB 0.000 42.107 42.059 0.080 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502