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 3cx5_1_N DATA FIRST_RESID 1 DATA SEQUENCE MAFRKSNVYL SLVNSYIIDS PQPSSINYWW NMGSLLGLCL VIQIVTGIFM DATA SEQUENCE AMHYSSNIEL AFSSVEHIMR DVHNGYILRY LHANGASFFF MVMFMHMAKG DATA SEQUENCE LYYGSYRSPR VTLWNVGVII FILTIATAFL GYCCVYGQMS HWGATVITNL DATA SEQUENCE FSAIPFVGND IVSWLWGGFS VSNPTIQRFF ALHYLVPFII AAMVIMHLMA DATA SEQUENCE LHIHGSSNPL GITGNLDRIP MHSYFIFKDL VTVFLFMLIL ALFVFYSPNT DATA SEQUENCE LGHPDNYIPG NPLVTPASIV PEWYLLPFYA ILRSIPDKLL GVITMFAAIL DATA SEQUENCE VLLVLPFTDR SVVRGNTFKV LSKFFFFIFV FNFVLLGQIG ACHVEVPYVL DATA SEQUENCE MGQIATFIYF AYFLIIVPVI STIENVLFYI GRVNK 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 A N 0.901 123.762 122.820 0.068 0.000 2.520 2 A HA 0.338 4.668 4.320 0.015 0.000 0.235 2 A C 0.386 178.051 177.584 0.134 0.000 1.065 2 A CA -0.075 52.022 52.037 0.100 0.000 0.764 2 A CB -0.203 18.845 19.000 0.081 0.000 1.002 2 A HN 0.905 nan 8.150 nan 0.000 0.502 3 F N 1.901 121.859 119.950 0.014 0.000 2.161 3 F HA -0.243 4.294 4.527 0.015 0.000 0.300 3 F C 2.547 178.357 175.800 0.016 0.000 1.089 3 F CA 2.181 60.188 58.000 0.013 0.000 1.282 3 F CB 0.074 39.082 39.000 0.014 0.000 1.010 3 F HN 0.809 nan 8.300 nan 0.000 0.485 4 R N 0.369 120.877 120.500 0.013 0.000 2.193 4 R HA -0.142 4.207 4.340 0.015 0.000 0.229 4 R C 1.577 177.818 176.300 -0.098 0.000 1.110 4 R CA 1.680 57.740 56.100 -0.067 0.000 0.988 4 R CB -0.491 29.819 30.300 0.017 0.000 0.871 4 R HN 0.274 nan 8.270 nan 0.000 0.458 5 K N 0.617 120.975 120.400 -0.070 0.000 2.244 5 K HA 0.051 4.380 4.320 0.015 0.000 0.200 5 K C 2.231 178.774 176.600 -0.094 0.000 1.052 5 K CA 0.966 57.220 56.287 -0.056 0.000 0.980 5 K CB 0.382 32.876 32.500 -0.009 0.000 0.838 5 K HN 0.266 nan 8.250 nan 0.000 0.481 6 S N 0.957 116.586 115.700 -0.118 0.000 2.395 6 S HA -0.070 4.409 4.470 0.015 0.000 0.225 6 S C 0.943 175.408 174.600 -0.225 0.000 1.027 6 S CA 0.086 58.215 58.200 -0.117 0.000 0.965 6 S CB -0.507 62.678 63.200 -0.025 0.000 0.812 6 S HN 0.208 nan 8.310 nan 0.000 0.482 7 N N 1.404 119.826 118.700 -0.463 0.000 2.454 7 N HA -0.009 4.740 4.740 0.015 0.000 0.260 7 N C 1.147 176.442 175.510 -0.359 0.000 1.218 7 N CA 0.248 52.972 53.050 -0.543 0.000 0.904 7 N CB 1.440 39.308 38.487 -1.032 0.000 1.065 7 N HN 0.147 nan 8.380 nan 0.000 0.462 8 V N 5.442 125.125 119.914 -0.386 0.000 2.392 8 V HA -0.251 3.878 4.120 0.015 0.000 0.249 8 V C 1.098 176.962 176.094 -0.383 0.000 1.059 8 V CA 1.744 63.789 62.300 -0.425 0.000 1.051 8 V CB -0.612 30.857 31.823 -0.589 0.000 0.658 8 V HN 0.723 nan 8.190 nan 0.000 0.455 9 Y N -0.784 119.456 120.300 -0.100 0.000 2.262 9 Y HA 0.086 4.645 4.550 0.015 0.000 0.295 9 Y C 2.310 178.157 175.900 -0.089 0.000 1.121 9 Y CA 0.995 59.048 58.100 -0.078 0.000 1.144 9 Y CB -0.157 38.268 38.460 -0.058 0.000 1.043 9 Y HN 0.119 nan 8.280 nan 0.000 0.528 10 L N 0.160 121.382 121.223 -0.003 0.000 2.191 10 L HA -0.208 4.142 4.340 0.015 0.000 0.212 10 L C 2.528 179.369 176.870 -0.049 0.000 1.103 10 L CA 1.449 56.261 54.840 -0.048 0.000 0.769 10 L CB -0.700 41.274 42.059 -0.141 0.000 0.908 10 L HN 0.330 nan 8.230 nan 0.000 0.438 11 S N -0.146 115.506 115.700 -0.079 0.000 2.399 11 S HA -0.161 4.318 4.470 0.015 0.000 0.231 11 S C 1.905 176.519 174.600 0.023 0.000 1.022 11 S CA 0.853 59.028 58.200 -0.042 0.000 0.983 11 S CB -0.497 62.664 63.200 -0.065 0.000 0.803 11 S HN 0.388 nan 8.310 nan 0.000 0.480 12 L N 0.809 122.055 121.223 0.038 0.000 2.072 12 L HA -0.010 4.339 4.340 0.015 0.000 0.205 12 L C 2.691 179.639 176.870 0.129 0.000 1.079 12 L CA 0.920 55.815 54.840 0.093 0.000 0.752 12 L CB -0.547 41.531 42.059 0.032 0.000 0.906 12 L HN 0.260 nan 8.230 nan 0.000 0.436 13 V N 0.129 120.082 119.914 0.065 0.000 2.343 13 V HA -0.318 3.811 4.120 0.015 0.000 0.247 13 V C 2.285 178.431 176.094 0.087 0.000 1.051 13 V CA 2.107 64.445 62.300 0.062 0.000 1.036 13 V CB -0.791 31.048 31.823 0.026 0.000 0.654 13 V HN 0.576 nan 8.190 nan 0.000 0.451 14 N N 0.650 119.388 118.700 0.063 0.000 2.120 14 N HA -0.185 4.564 4.740 0.015 0.000 0.188 14 N C 2.077 177.640 175.510 0.088 0.000 1.024 14 N CA 1.954 55.041 53.050 0.062 0.000 0.852 14 N CB 0.016 38.524 38.487 0.034 0.000 1.003 14 N HN 0.614 nan 8.380 nan 0.000 0.424 15 S N -0.864 114.894 115.700 0.096 0.000 2.402 15 S HA -0.092 4.388 4.470 0.015 0.000 0.229 15 S C 1.757 176.376 174.600 0.032 0.000 1.021 15 S CA 0.613 58.862 58.200 0.082 0.000 0.974 15 S CB -0.606 62.629 63.200 0.060 0.000 0.800 15 S HN 0.400 nan 8.310 nan 0.000 0.484 16 Y N 1.693 121.989 120.300 -0.007 0.000 2.397 16 Y HA 0.392 4.951 4.550 0.015 0.000 0.292 16 Y C 2.007 177.940 175.900 0.055 0.000 1.115 16 Y CA 0.633 58.727 58.100 -0.010 0.000 1.208 16 Y CB 0.097 38.495 38.460 -0.103 0.000 1.046 16 Y HN 0.454 nan 8.280 nan 0.000 0.552 17 I N -4.398 116.280 120.570 0.181 0.000 4.442 17 I HA 0.294 4.474 4.170 0.015 0.000 0.331 17 I C 0.661 176.863 176.117 0.141 0.000 1.364 17 I CA 0.232 61.619 61.300 0.144 0.000 1.207 17 I CB 0.178 38.242 38.000 0.108 0.000 1.298 17 I HN -0.032 nan 8.210 nan 0.000 0.463 18 I N 0.819 121.468 120.570 0.133 0.000 3.534 18 I HA 0.187 4.366 4.170 0.015 0.000 0.251 18 I C 1.103 177.331 176.117 0.186 0.000 1.136 18 I CA 0.441 61.835 61.300 0.156 0.000 1.475 18 I CB 0.183 38.225 38.000 0.070 0.000 1.526 18 I HN -0.012 nan 8.210 nan 0.000 0.454 19 D N 0.730 121.209 120.400 0.131 0.000 2.360 19 D HA 0.050 4.699 4.640 0.015 0.000 0.210 19 D C 0.819 177.173 176.300 0.089 0.000 1.047 19 D CA 0.323 54.390 54.000 0.113 0.000 0.854 19 D CB 0.231 41.079 40.800 0.081 0.000 0.936 19 D HN -0.055 nan 8.370 nan 0.000 0.514 20 S N 2.146 117.900 115.700 0.090 0.000 2.737 20 S HA 0.017 4.496 4.470 0.015 0.000 0.315 20 S C -2.496 172.120 174.600 0.027 0.000 1.236 20 S CA -0.953 57.274 58.200 0.044 0.000 1.093 20 S CB 0.391 63.627 63.200 0.060 0.000 0.832 20 S HN -0.120 nan 8.310 nan 0.000 0.507 21 P HA 0.199 nan 4.420 nan 0.000 0.275 21 P C -0.732 176.528 177.300 -0.066 0.000 1.276 21 P CA -0.195 62.890 63.100 -0.025 0.000 0.782 21 P CB 0.486 32.155 31.700 -0.052 0.000 0.851 22 Q N 4.465 124.235 119.800 -0.051 0.000 2.235 22 Q HA 0.418 4.767 4.340 0.015 0.000 0.256 22 Q C -2.413 173.493 176.000 -0.157 0.000 0.951 22 Q CA -2.560 53.132 55.803 -0.186 0.000 0.890 22 Q CB 0.633 29.122 28.738 -0.415 0.000 1.279 22 Q HN 0.271 nan 8.270 nan 0.000 0.444 23 P HA -0.033 nan 4.420 nan 0.000 0.267 23 P C 0.599 177.811 177.300 -0.146 0.000 1.205 23 P CA 0.300 63.277 63.100 -0.206 0.000 0.765 23 P CB 0.627 32.147 31.700 -0.300 0.000 0.828 24 S N 1.460 117.111 115.700 -0.083 0.000 2.442 24 S HA -0.155 4.324 4.470 0.015 0.000 0.236 24 S C 1.478 176.051 174.600 -0.045 0.000 1.007 24 S CA 1.503 59.679 58.200 -0.039 0.000 0.965 24 S CB -1.016 62.130 63.200 -0.089 0.000 0.773 24 S HN 0.488 nan 8.310 nan 0.000 0.504 25 S N 1.593 117.219 115.700 -0.125 0.000 2.556 25 S HA 0.310 4.790 4.470 0.015 0.000 0.216 25 S C 0.713 175.148 174.600 -0.274 0.000 0.970 25 S CA -0.626 57.483 58.200 -0.151 0.000 0.912 25 S CB -1.027 62.093 63.200 -0.133 0.000 0.790 25 S HN 0.733 nan 8.310 nan 0.000 0.504 26 I N 2.202 122.517 120.570 -0.424 0.000 2.752 26 I HA 0.249 4.428 4.170 0.015 0.000 0.289 26 I C 0.196 176.152 176.117 -0.268 0.000 1.197 26 I CA -0.566 60.277 61.300 -0.762 0.000 1.432 26 I CB -0.057 37.269 38.000 -1.123 0.000 1.359 26 I HN 0.199 nan 8.210 nan 0.000 0.571 27 N N 4.318 122.952 118.700 -0.109 0.000 2.495 27 N HA 0.162 4.911 4.740 0.015 0.000 0.294 27 N C 0.360 176.012 175.510 0.235 0.000 1.276 27 N CA -0.351 52.778 53.050 0.131 0.000 0.973 27 N CB -0.013 38.635 38.487 0.269 0.000 1.143 27 N HN 0.588 nan 8.380 nan 0.000 0.589 28 Y N -1.569 118.825 120.300 0.156 0.000 2.465 28 Y HA -0.083 4.475 4.550 0.015 0.000 0.289 28 Y C 1.315 177.234 175.900 0.031 0.000 1.150 28 Y CA 0.975 59.102 58.100 0.045 0.000 1.293 28 Y CB -0.407 37.986 38.460 -0.112 0.000 0.977 28 Y HN 0.535 nan 8.280 nan 0.000 0.556 29 W N -1.950 119.596 121.300 0.409 0.000 2.465 29 W HA -0.182 4.485 4.660 0.012 0.000 0.268 29 W C 1.676 178.282 176.519 0.145 0.000 1.242 29 W CA 0.324 57.816 57.345 0.244 0.000 1.248 29 W CB -0.486 29.068 29.460 0.158 0.000 1.118 29 W HN 0.108 nan 8.180 nan 0.000 0.587 30 W N 0.345 121.791 121.300 0.243 0.000 3.180 30 W HA -0.027 4.641 4.660 0.013 0.000 0.254 30 W C 0.660 177.265 176.519 0.144 0.000 1.318 30 W CA 0.314 57.750 57.345 0.152 0.000 1.608 30 W CB -0.448 29.018 29.460 0.009 0.000 1.124 30 W HN -0.035 nan 8.180 nan 0.000 0.694 31 N N -0.396 118.495 118.700 0.318 0.000 2.373 31 N HA -0.060 4.690 4.740 0.015 0.000 0.181 31 N C 1.814 177.419 175.510 0.158 0.000 1.082 31 N CA 0.627 53.814 53.050 0.227 0.000 0.885 31 N CB -0.246 38.391 38.487 0.250 0.000 0.977 31 N HN -0.088 nan 8.380 nan 0.000 0.462 32 M N -0.350 119.368 119.600 0.197 0.000 2.213 32 M HA 0.072 4.561 4.480 0.015 0.000 0.263 32 M C 2.104 178.373 176.300 -0.051 0.000 1.062 32 M CA 0.961 56.342 55.300 0.135 0.000 1.105 32 M CB -1.476 31.294 32.600 0.285 0.000 1.385 32 M HN 0.156 nan 8.290 nan 0.000 0.417 33 G N 0.704 109.478 108.800 -0.044 0.000 2.446 33 G HA2 -0.230 3.739 3.960 0.015 0.000 0.217 33 G HA3 -0.230 3.739 3.960 0.015 0.000 0.217 33 G C 1.715 176.547 174.900 -0.113 0.000 1.168 33 G CA 1.657 46.644 45.100 -0.188 0.000 0.771 33 G HN 0.588 nan 8.290 nan 0.000 0.551 34 S N 0.304 115.980 115.700 -0.039 0.000 2.399 34 S HA -0.032 4.448 4.470 0.015 0.000 0.231 34 S C 2.257 176.756 174.600 -0.168 0.000 1.022 34 S CA 1.155 59.313 58.200 -0.069 0.000 0.983 34 S CB -0.304 62.881 63.200 -0.024 0.000 0.803 34 S HN 0.073 nan 8.310 nan 0.000 0.480 35 L N 1.390 122.498 121.223 -0.192 0.000 2.093 35 L HA 0.187 4.536 4.340 0.015 0.000 0.208 35 L C 2.410 179.029 176.870 -0.418 0.000 1.085 35 L CA 1.258 55.881 54.840 -0.363 0.000 0.755 35 L CB -1.033 40.858 42.059 -0.279 0.000 0.904 35 L HN 0.364 nan 8.230 nan 0.000 0.435 36 L N -1.492 119.558 121.223 -0.287 0.000 2.093 36 L HA -0.116 4.234 4.340 0.015 0.000 0.208 36 L C 2.449 179.125 176.870 -0.324 0.000 1.085 36 L CA 1.159 55.839 54.840 -0.266 0.000 0.755 36 L CB -1.106 40.857 42.059 -0.159 0.000 0.904 36 L HN 0.381 nan 8.230 nan 0.000 0.435 37 G N -0.150 108.505 108.800 -0.242 0.000 2.402 37 G HA2 -0.223 3.746 3.960 0.015 0.000 0.216 37 G HA3 -0.223 3.746 3.960 0.015 0.000 0.216 37 G C 1.617 176.354 174.900 -0.272 0.000 1.162 37 G CA 0.309 45.287 45.100 -0.204 0.000 0.777 37 G HN 0.222 nan 8.290 nan 0.000 0.539 38 L N 0.242 121.271 121.223 -0.322 0.000 2.046 38 L HA -0.115 4.234 4.340 0.015 0.000 0.208 38 L C 2.894 179.525 176.870 -0.398 0.000 1.077 38 L CA 1.440 56.079 54.840 -0.334 0.000 0.747 38 L CB -0.460 41.352 42.059 -0.411 0.000 0.896 38 L HN 0.286 nan 8.230 nan 0.000 0.432 39 C N -0.411 118.536 119.300 -0.587 0.000 2.413 39 C HA -0.209 4.261 4.460 0.015 0.000 0.276 39 C C 2.667 177.175 174.990 -0.804 0.000 1.236 39 C CA 0.783 59.361 59.018 -0.733 0.000 1.735 39 C CB -0.954 26.064 27.740 -1.204 0.000 2.031 39 C HN 0.584 nan 8.230 nan 0.000 0.474 40 L N 0.795 121.527 121.223 -0.818 0.000 2.042 40 L HA -0.104 4.245 4.340 0.015 0.000 0.210 40 L C 2.471 179.176 176.870 -0.275 0.000 1.076 40 L CA 1.872 56.439 54.840 -0.456 0.000 0.749 40 L CB -0.691 41.235 42.059 -0.222 0.000 0.893 40 L HN 0.209 nan 8.230 nan 0.000 0.432 41 V N -0.314 119.458 119.914 -0.237 0.000 2.295 41 V HA -0.310 3.819 4.120 0.015 0.000 0.246 41 V C 2.492 178.519 176.094 -0.112 0.000 1.049 41 V CA 2.136 64.349 62.300 -0.145 0.000 1.024 41 V CB -0.447 31.306 31.823 -0.116 0.000 0.648 41 V HN 0.416 nan 8.190 nan 0.000 0.447 42 I N -0.367 120.122 120.570 -0.136 0.000 2.163 42 I HA -0.274 3.905 4.170 0.015 0.000 0.243 42 I C 2.762 178.854 176.117 -0.042 0.000 1.085 42 I CA 1.361 62.619 61.300 -0.070 0.000 1.347 42 I CB -0.407 37.558 38.000 -0.057 0.000 1.044 42 I HN 0.339 nan 8.210 nan 0.000 0.408 43 Q N 0.445 120.172 119.800 -0.122 0.000 2.050 43 Q HA -0.140 4.209 4.340 0.015 0.000 0.202 43 Q C 2.314 178.340 176.000 0.043 0.000 0.980 43 Q CA 1.702 57.448 55.803 -0.096 0.000 0.840 43 Q CB -0.385 28.237 28.738 -0.194 0.000 0.898 43 Q HN 0.569 nan 8.270 nan 0.000 0.424 44 I N 0.015 120.541 120.570 -0.073 0.000 2.252 44 I HA -0.224 3.956 4.170 0.015 0.000 0.245 44 I C 2.278 178.383 176.117 -0.019 0.000 1.102 44 I CA 0.713 61.941 61.300 -0.121 0.000 1.385 44 I CB -0.255 37.615 38.000 -0.217 0.000 1.064 44 I HN -0.029 nan 8.210 nan 0.000 0.414 45 V N 0.867 120.807 119.914 0.043 0.000 2.270 45 V HA -0.264 3.865 4.120 0.015 0.000 0.245 45 V C 2.732 178.966 176.094 0.233 0.000 1.043 45 V CA 2.506 64.898 62.300 0.153 0.000 1.014 45 V CB -1.262 30.641 31.823 0.135 0.000 0.645 45 V HN 0.615 nan 8.190 nan 0.000 0.447 46 T N -1.096 113.558 114.554 0.167 0.000 2.788 46 T HA -0.102 4.257 4.350 0.015 0.000 0.268 46 T C 1.973 176.709 174.700 0.060 0.000 1.044 46 T CA 1.544 63.736 62.100 0.154 0.000 1.139 46 T CB -0.867 68.104 68.868 0.172 0.000 0.867 46 T HN 0.477 nan 8.240 nan 0.000 0.454 47 G N 2.015 110.825 108.800 0.016 0.000 2.421 47 G HA2 -0.076 3.893 3.960 0.015 0.000 0.216 47 G HA3 -0.076 3.893 3.960 0.015 0.000 0.216 47 G C 1.499 176.301 174.900 -0.165 0.000 1.171 47 G CA 0.807 45.760 45.100 -0.244 0.000 0.775 47 G HN 0.452 nan 8.290 nan 0.000 0.543 48 I N 0.328 120.830 120.570 -0.113 0.000 2.179 48 I HA -0.059 4.120 4.170 0.015 0.000 0.242 48 I C 2.545 178.608 176.117 -0.089 0.000 1.088 48 I CA 0.815 62.032 61.300 -0.137 0.000 1.357 48 I CB -1.375 36.553 38.000 -0.120 0.000 1.051 48 I HN 0.087 nan 8.210 nan 0.000 0.409 49 F N 0.376 120.325 119.950 -0.003 0.000 2.216 49 F HA -0.138 4.398 4.527 0.015 0.000 0.300 49 F C 2.668 178.524 175.800 0.094 0.000 1.085 49 F CA 1.146 59.172 58.000 0.043 0.000 1.326 49 F CB -0.378 38.644 39.000 0.037 0.000 1.027 49 F HN -0.019 nan 8.300 nan 0.000 0.497 50 M N -1.038 118.665 119.600 0.171 0.000 2.288 50 M HA -0.056 4.433 4.480 0.015 0.000 0.266 50 M C 2.490 178.875 176.300 0.142 0.000 1.072 50 M CA 1.129 56.505 55.300 0.127 0.000 1.132 50 M CB -0.484 32.078 32.600 -0.064 0.000 1.386 50 M HN 0.148 nan 8.290 nan 0.000 0.432 51 A N 0.598 123.475 122.820 0.095 0.000 1.978 51 A HA -0.173 4.156 4.320 0.015 0.000 0.220 51 A C 2.059 179.744 177.584 0.168 0.000 1.170 51 A CA 1.485 53.647 52.037 0.208 0.000 0.636 51 A CB -0.680 18.486 19.000 0.276 0.000 0.810 51 A HN 0.483 nan 8.150 nan 0.000 0.448 52 M N -1.106 118.516 119.600 0.038 0.000 2.358 52 M HA -0.125 4.364 4.480 0.015 0.000 0.264 52 M C 1.040 177.165 176.300 -0.290 0.000 1.064 52 M CA 1.126 56.334 55.300 -0.155 0.000 1.093 52 M CB -0.331 32.085 32.600 -0.307 0.000 1.401 52 M HN 0.489 nan 8.290 nan 0.000 0.440 53 H N -2.866 116.273 119.070 0.116 0.000 2.784 53 H HA 0.182 4.748 4.556 0.015 0.000 0.273 53 H C -0.671 174.746 175.328 0.148 0.000 1.112 53 H CA -0.178 55.955 56.048 0.143 0.000 1.162 53 H CB 0.285 30.122 29.762 0.126 0.000 1.586 53 H HN 0.242 nan 8.280 nan 0.000 0.548 54 Y N 1.763 122.081 120.300 0.031 0.000 2.352 54 Y HA 0.393 4.952 4.550 0.016 0.000 0.326 54 Y C -0.373 175.414 175.900 -0.188 0.000 1.166 54 Y CA -0.695 57.340 58.100 -0.109 0.000 1.182 54 Y CB 1.315 39.628 38.460 -0.245 0.000 1.216 54 Y HN -0.213 nan 8.280 nan 0.000 0.474 55 S N 2.721 117.796 115.700 -1.040 0.000 2.552 55 S HA 0.167 4.646 4.470 0.015 0.000 0.314 55 S C 0.366 174.238 174.600 -1.214 0.000 1.099 55 S CA -0.342 57.371 58.200 -0.811 0.000 1.070 55 S CB 1.342 64.278 63.200 -0.441 0.000 0.998 55 S HN 0.774 nan 8.310 nan 0.000 0.474 56 S N 2.360 117.586 115.700 -0.791 0.000 2.527 56 S HA 0.024 4.504 4.470 0.015 0.000 0.222 56 S C 0.332 174.777 174.600 -0.258 0.000 0.985 56 S CA -0.087 57.844 58.200 -0.447 0.000 0.921 56 S CB -0.497 62.682 63.200 -0.036 0.000 0.772 56 S HN 0.662 nan 8.310 nan 0.000 0.529 57 N N 1.814 120.360 118.700 -0.257 0.000 2.356 57 N HA 0.137 4.886 4.740 0.015 0.000 0.252 57 N C 0.782 176.146 175.510 -0.242 0.000 1.241 57 N CA 0.218 53.144 53.050 -0.206 0.000 0.861 57 N CB 0.278 38.660 38.487 -0.175 0.000 1.075 57 N HN 0.257 nan 8.380 nan 0.000 0.461 58 I N 1.389 121.789 120.570 -0.284 0.000 2.423 58 I HA -0.300 3.879 4.170 0.015 0.000 0.254 58 I C 1.254 177.187 176.117 -0.306 0.000 1.151 58 I CA 1.590 62.625 61.300 -0.441 0.000 1.421 58 I CB 0.080 37.759 38.000 -0.536 0.000 1.079 58 I HN 0.608 nan 8.210 nan 0.000 0.431 59 E N -0.132 119.955 120.200 -0.189 0.000 2.371 59 E HA -0.040 4.319 4.350 0.015 0.000 0.194 59 E C 1.748 178.304 176.600 -0.073 0.000 1.012 59 E CA 0.596 56.932 56.400 -0.107 0.000 0.860 59 E CB 0.259 29.904 29.700 -0.093 0.000 0.811 59 E HN 0.534 nan 8.360 nan 0.000 0.502 60 L N -0.644 120.511 121.223 -0.113 0.000 2.672 60 L HA 0.294 4.643 4.340 0.015 0.000 0.236 60 L C 2.237 179.033 176.870 -0.124 0.000 1.092 60 L CA 0.088 54.860 54.840 -0.114 0.000 0.887 60 L CB 0.033 41.989 42.059 -0.171 0.000 1.168 60 L HN 0.036 nan 8.230 nan 0.000 0.502 61 A N 1.136 123.876 122.820 -0.134 0.000 1.849 61 A HA -0.303 4.026 4.320 0.015 0.000 0.217 61 A C 2.131 179.767 177.584 0.087 0.000 1.202 61 A CA 2.010 53.984 52.037 -0.105 0.000 0.629 61 A CB -0.963 18.038 19.000 0.002 0.000 0.834 61 A HN 0.375 nan 8.150 nan 0.000 0.447 62 F N 1.239 121.229 119.950 0.067 0.000 2.095 62 F HA -0.197 4.339 4.527 0.015 0.000 0.298 62 F C 2.627 178.458 175.800 0.051 0.000 1.104 62 F CA 2.127 60.171 58.000 0.074 0.000 1.232 62 F CB -0.227 38.821 39.000 0.079 0.000 0.987 62 F HN 0.205 nan 8.300 nan 0.000 0.475 63 S N -0.453 115.386 115.700 0.232 0.000 2.402 63 S HA -0.190 4.289 4.470 0.015 0.000 0.229 63 S C 2.208 176.828 174.600 0.034 0.000 1.021 63 S CA 1.220 59.498 58.200 0.130 0.000 0.974 63 S CB -0.625 62.639 63.200 0.107 0.000 0.800 63 S HN 0.627 nan 8.310 nan 0.000 0.484 64 S N 1.231 116.924 115.700 -0.011 0.000 2.402 64 S HA -0.017 4.462 4.470 0.015 0.000 0.229 64 S C 1.803 176.456 174.600 0.089 0.000 1.021 64 S CA 0.859 59.065 58.200 0.010 0.000 0.974 64 S CB -0.538 62.573 63.200 -0.148 0.000 0.800 64 S HN 0.289 nan 8.310 nan 0.000 0.484 65 V N 1.972 121.895 119.914 0.015 0.000 2.453 65 V HA -0.040 4.089 4.120 0.015 0.000 0.247 65 V C 2.923 178.955 176.094 -0.103 0.000 1.048 65 V CA 1.663 63.935 62.300 -0.048 0.000 1.049 65 V CB -0.660 31.072 31.823 -0.152 0.000 0.672 65 V HN 0.430 nan 8.190 nan 0.000 0.457 66 E N -0.103 120.021 120.200 -0.125 0.000 2.150 66 E HA -0.225 4.134 4.350 0.015 0.000 0.193 66 E C 2.123 178.725 176.600 0.002 0.000 0.985 66 E CA 1.448 57.807 56.400 -0.069 0.000 0.814 66 E CB -0.310 29.375 29.700 -0.025 0.000 0.752 66 E HN 0.823 nan 8.360 nan 0.000 0.466 67 H N 0.641 119.674 119.070 -0.061 0.000 2.387 67 H HA -0.007 4.558 4.556 0.015 0.000 0.299 67 H C 2.046 177.320 175.328 -0.089 0.000 1.090 67 H CA 1.554 57.568 56.048 -0.057 0.000 1.332 67 H CB -0.250 29.490 29.762 -0.038 0.000 1.386 67 H HN 0.063 nan 8.280 nan 0.000 0.516 68 I N -0.257 120.204 120.570 -0.181 0.000 2.252 68 I HA -0.254 3.925 4.170 0.015 0.000 0.245 68 I C 2.021 178.001 176.117 -0.230 0.000 1.102 68 I CA 0.979 62.115 61.300 -0.272 0.000 1.385 68 I CB -0.191 37.728 38.000 -0.134 0.000 1.064 68 I HN 0.333 nan 8.210 nan 0.000 0.414 69 M N 0.077 119.585 119.600 -0.154 0.000 2.175 69 M HA -0.147 4.342 4.480 0.015 0.000 0.264 69 M C 2.329 178.586 176.300 -0.072 0.000 1.063 69 M CA 1.845 57.078 55.300 -0.111 0.000 1.119 69 M CB -1.080 31.463 32.600 -0.095 0.000 1.377 69 M HN 0.226 nan 8.290 nan 0.000 0.415 70 R N -0.404 120.040 120.500 -0.095 0.000 2.103 70 R HA -0.001 4.348 4.340 0.015 0.000 0.212 70 R C 1.578 177.805 176.300 -0.122 0.000 1.107 70 R CA 0.913 56.967 56.100 -0.077 0.000 1.025 70 R CB 0.057 30.337 30.300 -0.034 0.000 0.929 70 R HN 0.332 nan 8.270 nan 0.000 0.456 71 D N 0.295 120.563 120.400 -0.221 0.000 2.324 71 D HA 0.028 4.677 4.640 0.015 0.000 0.212 71 D C 0.407 176.422 176.300 -0.476 0.000 0.984 71 D CA 0.389 54.215 54.000 -0.290 0.000 0.885 71 D CB 0.192 40.876 40.800 -0.193 0.000 0.996 71 D HN -0.105 nan 8.370 nan 0.000 0.505 72 V N 3.418 122.990 119.914 -0.570 0.000 2.521 72 V HA -0.043 4.086 4.120 0.015 0.000 0.286 72 V C 0.450 176.300 176.094 -0.406 0.000 1.034 72 V CA -0.206 61.738 62.300 -0.592 0.000 1.045 72 V CB 0.350 31.731 31.823 -0.737 0.000 0.974 72 V HN 0.215 nan 8.190 nan 0.000 0.480 73 H N 7.060 126.043 119.070 -0.146 0.000 3.091 73 H HA 0.066 4.631 4.556 0.015 0.000 0.289 73 H C 1.086 176.341 175.328 -0.121 0.000 0.995 73 H CA 0.474 56.475 56.048 -0.078 0.000 1.461 73 H CB 0.008 29.746 29.762 -0.040 0.000 1.510 73 H HN 0.778 nan 8.280 nan 0.000 0.546 74 N N 1.822 120.505 118.700 -0.029 0.000 2.800 74 N HA -0.160 4.589 4.740 0.015 0.000 0.250 74 N C 1.570 176.859 175.510 -0.368 0.000 1.078 74 N CA 0.884 53.774 53.050 -0.268 0.000 0.804 74 N CB -1.366 37.009 38.487 -0.187 0.000 1.135 74 N HN 0.814 nan 8.380 nan 0.000 0.565 75 G N 0.504 109.151 108.800 -0.253 0.000 2.440 75 G HA2 -0.276 3.694 3.960 0.015 0.000 0.218 75 G HA3 -0.276 3.694 3.960 0.015 0.000 0.218 75 G C 1.236 175.977 174.900 -0.265 0.000 1.154 75 G CA 1.331 46.277 45.100 -0.256 0.000 0.767 75 G HN 0.664 nan 8.290 nan 0.000 0.552 76 Y N 0.282 120.447 120.300 -0.225 0.000 2.274 76 Y HA 0.072 4.631 4.550 0.015 0.000 0.290 76 Y C 2.350 178.076 175.900 -0.290 0.000 1.145 76 Y CA 0.771 58.667 58.100 -0.340 0.000 1.203 76 Y CB -0.471 37.838 38.460 -0.253 0.000 0.984 76 Y HN 0.201 nan 8.280 nan 0.000 0.533 77 I N 0.352 120.417 120.570 -0.842 0.000 2.286 77 I HA -0.236 3.944 4.170 0.015 0.000 0.245 77 I C 2.421 178.366 176.117 -0.286 0.000 1.104 77 I CA 1.122 62.084 61.300 -0.562 0.000 1.397 77 I CB -0.386 37.275 38.000 -0.566 0.000 1.072 77 I HN 0.279 nan 8.210 nan 0.000 0.417 78 L N 0.196 121.265 121.223 -0.257 0.000 2.017 78 L HA -0.217 4.132 4.340 0.015 0.000 0.208 78 L C 2.847 179.673 176.870 -0.073 0.000 1.073 78 L CA 1.238 55.997 54.840 -0.134 0.000 0.745 78 L CB -0.655 41.336 42.059 -0.115 0.000 0.894 78 L HN 0.255 nan 8.230 nan 0.000 0.432 79 R N -0.259 120.160 120.500 -0.134 0.000 2.066 79 R HA -0.188 4.161 4.340 0.015 0.000 0.232 79 R C 2.345 178.663 176.300 0.031 0.000 1.131 79 R CA 1.775 57.816 56.100 -0.098 0.000 0.955 79 R CB -0.552 29.612 30.300 -0.226 0.000 0.851 79 R HN 0.255 nan 8.270 nan 0.000 0.432 80 Y N 0.836 121.136 120.300 0.000 0.000 2.293 80 Y HA -0.104 4.456 4.550 0.016 0.000 0.291 80 Y C 2.346 178.224 175.900 -0.036 0.000 1.137 80 Y CA 0.539 58.638 58.100 -0.002 0.000 1.202 80 Y CB -0.604 37.828 38.460 -0.047 0.000 0.990 80 Y HN 0.025 nan 8.280 nan 0.000 0.537 81 L N -1.385 119.884 121.223 0.077 0.000 2.027 81 L HA -0.250 4.100 4.340 0.015 0.000 0.206 81 L C 2.420 179.333 176.870 0.071 0.000 1.074 81 L CA 1.557 56.402 54.840 0.007 0.000 0.745 81 L CB -0.377 41.666 42.059 -0.026 0.000 0.898 81 L HN 0.222 nan 8.230 nan 0.000 0.433 82 H N -0.708 118.375 119.070 0.022 0.000 2.353 82 H HA -0.135 4.431 4.556 0.016 0.000 0.300 82 H C 2.076 177.470 175.328 0.110 0.000 1.090 82 H CA 1.718 57.797 56.048 0.052 0.000 1.327 82 H CB 0.135 29.921 29.762 0.040 0.000 1.383 82 H HN 0.366 nan 8.280 nan 0.000 0.508 83 A N 0.288 123.258 122.820 0.251 0.000 1.872 83 A HA -0.148 4.181 4.320 0.015 0.000 0.214 83 A C 2.212 179.936 177.584 0.233 0.000 1.187 83 A CA 1.524 53.713 52.037 0.254 0.000 0.614 83 A CB -0.347 18.833 19.000 0.301 0.000 0.826 83 A HN 0.528 nan 8.150 nan 0.000 0.442 84 N N -0.055 118.753 118.700 0.180 0.000 2.331 84 N HA -0.093 4.657 4.740 0.015 0.000 0.180 84 N C 1.796 177.355 175.510 0.082 0.000 1.019 84 N CA 1.086 54.212 53.050 0.128 0.000 0.881 84 N CB -0.273 38.209 38.487 -0.009 0.000 0.972 84 N HN 0.500 nan 8.380 nan 0.000 0.435 85 G N 0.992 109.804 108.800 0.019 0.000 2.408 85 G HA2 -0.149 3.820 3.960 0.015 0.000 0.217 85 G HA3 -0.149 3.820 3.960 0.015 0.000 0.217 85 G C 1.690 176.684 174.900 0.157 0.000 1.150 85 G CA 0.919 46.032 45.100 0.022 0.000 0.776 85 G HN 0.367 nan 8.290 nan 0.000 0.542 86 A N 0.799 123.700 122.820 0.135 0.000 1.877 86 A HA -0.006 4.323 4.320 0.015 0.000 0.216 86 A C 2.701 180.453 177.584 0.281 0.000 1.186 86 A CA 2.287 54.423 52.037 0.166 0.000 0.620 86 A CB -0.710 18.381 19.000 0.152 0.000 0.822 86 A HN 0.303 nan 8.150 nan 0.000 0.443 87 S N -1.049 114.921 115.700 0.450 0.000 2.368 87 S HA -0.110 4.369 4.470 0.015 0.000 0.225 87 S C 1.631 176.632 174.600 0.668 0.000 1.030 87 S CA 1.451 60.064 58.200 0.688 0.000 0.999 87 S CB -0.546 63.184 63.200 0.883 0.000 0.844 87 S HN 0.580 nan 8.310 nan 0.000 0.459 88 F N 0.270 120.389 119.950 0.282 0.000 2.171 88 F HA -0.095 4.441 4.527 0.016 0.000 0.300 88 F C 2.142 178.142 175.800 0.333 0.000 1.090 88 F CA 0.706 58.862 58.000 0.261 0.000 1.293 88 F CB -0.267 38.794 39.000 0.101 0.000 1.013 88 F HN 0.180 nan 8.300 nan 0.000 0.486 89 F N 0.308 120.370 119.950 0.187 0.000 2.095 89 F HA -0.249 4.287 4.527 0.015 0.000 0.298 89 F C 1.954 177.566 175.800 -0.313 0.000 1.104 89 F CA 1.402 59.317 58.000 -0.141 0.000 1.232 89 F CB -1.152 37.602 39.000 -0.410 0.000 0.987 89 F HN -0.103 nan 8.300 nan 0.000 0.475 90 F N -0.957 118.988 119.950 -0.008 0.000 2.206 90 F HA -0.190 4.345 4.527 0.015 0.000 0.298 90 F C 2.444 178.160 175.800 -0.141 0.000 1.090 90 F CA 1.346 59.130 58.000 -0.360 0.000 1.323 90 F CB -0.913 37.645 39.000 -0.737 0.000 1.028 90 F HN -0.007 nan 8.300 nan 0.000 0.492 91 M N 0.107 119.975 119.600 0.446 0.000 2.086 91 M HA -0.126 4.363 4.480 0.015 0.000 0.261 91 M C 2.039 178.566 176.300 0.378 0.000 1.067 91 M CA 1.615 57.239 55.300 0.540 0.000 1.116 91 M CB -0.730 32.073 32.600 0.338 0.000 1.348 91 M HN -0.039 nan 8.290 nan 0.000 0.407 92 V N -0.132 119.959 119.914 0.296 0.000 2.427 92 V HA -0.276 3.853 4.120 0.015 0.000 0.248 92 V C 2.516 178.751 176.094 0.236 0.000 1.051 92 V CA 2.023 64.486 62.300 0.271 0.000 1.048 92 V CB -0.771 31.195 31.823 0.238 0.000 0.666 92 V HN 0.621 nan 8.190 nan 0.000 0.456 93 M N -0.910 118.774 119.600 0.139 0.000 2.117 93 M HA -0.167 4.322 4.480 0.015 0.000 0.262 93 M C 2.039 178.432 176.300 0.155 0.000 1.065 93 M CA 2.047 57.391 55.300 0.072 0.000 1.114 93 M CB -0.178 32.346 32.600 -0.127 0.000 1.361 93 M HN 0.293 nan 8.290 nan 0.000 0.408 94 F N 0.401 120.497 119.950 0.244 0.000 2.134 94 F HA -0.204 4.332 4.527 0.015 0.000 0.299 94 F C 2.211 178.112 175.800 0.168 0.000 1.097 94 F CA 1.472 59.585 58.000 0.189 0.000 1.264 94 F CB -0.924 38.253 39.000 0.295 0.000 1.001 94 F HN 0.176 nan 8.300 nan 0.000 0.479 95 M N -1.476 118.383 119.600 0.432 0.000 2.175 95 M HA -0.213 4.277 4.480 0.015 0.000 0.264 95 M C 2.237 178.746 176.300 0.347 0.000 1.063 95 M CA 1.664 57.197 55.300 0.388 0.000 1.119 95 M CB -0.700 32.187 32.600 0.477 0.000 1.377 95 M HN 0.120 nan 8.290 nan 0.000 0.415 96 H N 0.425 119.624 119.070 0.215 0.000 2.357 96 H HA -0.046 4.519 4.556 0.015 0.000 0.301 96 H C 1.841 177.252 175.328 0.139 0.000 1.082 96 H CA 1.987 58.126 56.048 0.152 0.000 1.342 96 H CB 0.030 29.863 29.762 0.117 0.000 1.389 96 H HN 0.241 nan 8.280 nan 0.000 0.511 97 M N -0.667 119.028 119.600 0.157 0.000 2.132 97 M HA -0.061 4.428 4.480 0.015 0.000 0.263 97 M C 2.632 179.045 176.300 0.188 0.000 1.065 97 M CA 1.404 56.772 55.300 0.115 0.000 1.122 97 M CB -0.086 32.523 32.600 0.014 0.000 1.365 97 M HN 0.417 nan 8.290 nan 0.000 0.411 98 A N 0.538 123.450 122.820 0.153 0.000 1.902 98 A HA -0.179 4.150 4.320 0.015 0.000 0.217 98 A C 2.238 179.872 177.584 0.085 0.000 1.181 98 A CA 1.662 53.794 52.037 0.158 0.000 0.623 98 A CB -0.618 18.447 19.000 0.109 0.000 0.818 98 A HN 0.327 nan 8.150 nan 0.000 0.443 99 K N 0.184 120.565 120.400 -0.031 0.000 2.032 99 K HA -0.139 4.190 4.320 0.015 0.000 0.209 99 K C 2.043 178.616 176.600 -0.046 0.000 1.048 99 K CA 1.990 58.197 56.287 -0.133 0.000 0.927 99 K CB -1.088 31.348 32.500 -0.107 0.000 0.712 99 K HN 0.344 nan 8.250 nan 0.000 0.441 100 G N 1.601 110.393 108.800 -0.013 0.000 2.440 100 G HA2 -0.235 3.735 3.960 0.015 0.000 0.218 100 G HA3 -0.235 3.735 3.960 0.015 0.000 0.218 100 G C 1.669 176.603 174.900 0.056 0.000 1.154 100 G CA 0.832 45.961 45.100 0.048 0.000 0.767 100 G HN 0.280 nan 8.290 nan 0.000 0.552 101 L N -0.960 120.347 121.223 0.141 0.000 2.017 101 L HA -0.007 4.343 4.340 0.015 0.000 0.208 101 L C 2.503 179.372 176.870 -0.001 0.000 1.073 101 L CA 1.549 56.480 54.840 0.152 0.000 0.745 101 L CB -0.678 41.522 42.059 0.234 0.000 0.894 101 L HN 0.367 nan 8.230 nan 0.000 0.432 102 Y N -1.382 118.661 120.300 -0.428 0.000 2.145 102 Y HA -0.292 4.267 4.550 0.015 0.000 0.286 102 Y C 1.769 177.231 175.900 -0.731 0.000 1.145 102 Y CA 1.686 59.188 58.100 -0.996 0.000 1.148 102 Y CB -0.174 37.325 38.460 -1.602 0.000 0.981 102 Y HN 0.178 nan 8.280 nan 0.000 0.507 103 Y N -0.011 120.207 120.300 -0.136 0.000 2.461 103 Y HA 0.240 4.798 4.550 0.014 0.000 0.277 103 Y C 1.602 177.364 175.900 -0.230 0.000 1.182 103 Y CA 0.135 58.172 58.100 -0.106 0.000 1.276 103 Y CB 0.025 38.510 38.460 0.041 0.000 1.087 103 Y HN 0.236 nan 8.280 nan 0.000 0.519 104 G N 0.009 108.644 108.800 -0.276 0.000 2.273 104 G HA2 -0.338 3.632 3.960 0.015 0.000 0.280 104 G HA3 -0.338 3.632 3.960 0.015 0.000 0.280 104 G C 0.975 175.407 174.900 -0.780 0.000 1.047 104 G CA 0.645 45.311 45.100 -0.723 0.000 0.869 104 G HN 0.416 nan 8.290 nan 0.000 0.502 105 S N -0.836 114.562 115.700 -0.505 0.000 2.453 105 S HA -0.061 4.418 4.470 0.015 0.000 0.231 105 S C 1.910 176.290 174.600 -0.368 0.000 1.005 105 S CA 1.676 59.700 58.200 -0.293 0.000 0.949 105 S CB -0.319 62.825 63.200 -0.093 0.000 0.774 105 S HN 0.975 nan 8.310 nan 0.000 0.510 106 Y N 1.463 121.472 120.300 -0.485 0.000 2.509 106 Y HA 0.273 4.832 4.550 0.015 0.000 0.293 106 Y C 0.767 176.403 175.900 -0.440 0.000 1.133 106 Y CA -0.581 57.087 58.100 -0.720 0.000 1.283 106 Y CB -0.720 36.686 38.460 -1.758 0.000 1.001 106 Y HN -0.041 nan 8.280 nan 0.000 0.555 107 R N 1.176 121.202 120.500 -0.790 0.000 2.694 107 R HA 0.154 4.503 4.340 0.015 0.000 0.268 107 R C 0.625 176.747 176.300 -0.297 0.000 1.061 107 R CA 0.039 55.860 56.100 -0.466 0.000 1.133 107 R CB 0.471 30.469 30.300 -0.503 0.000 1.020 107 R HN 0.214 nan 8.270 nan 0.000 0.475 108 S N 2.051 117.604 115.700 -0.245 0.000 2.558 108 S HA 0.015 4.495 4.470 0.015 0.000 0.291 108 S C -1.326 173.132 174.600 -0.237 0.000 1.306 108 S CA -1.101 56.971 58.200 -0.213 0.000 1.056 108 S CB 0.430 63.524 63.200 -0.177 0.000 0.836 108 S HN 0.512 nan 8.310 nan 0.000 0.504 109 P HA 0.197 nan 4.420 nan 0.000 0.253 109 P C -0.144 176.910 177.300 -0.411 0.000 1.459 109 P CA 0.004 62.840 63.100 -0.440 0.000 0.908 109 P CB -0.057 31.163 31.700 -0.799 0.000 1.470 110 R N -0.476 119.893 120.500 -0.218 0.000 2.552 110 R HA 0.191 4.540 4.340 0.015 0.000 0.314 110 R C 1.449 177.777 176.300 0.046 0.000 1.041 110 R CA -0.188 55.876 56.100 -0.060 0.000 1.076 110 R CB 0.188 30.463 30.300 -0.042 0.000 1.290 110 R HN -0.009 nan 8.270 nan 0.000 0.563 111 V N 0.274 120.200 119.914 0.019 0.000 2.343 111 V HA -0.257 3.872 4.120 0.015 0.000 0.247 111 V C 1.994 178.214 176.094 0.210 0.000 1.051 111 V CA 2.205 64.569 62.300 0.106 0.000 1.036 111 V CB -0.321 31.518 31.823 0.025 0.000 0.654 111 V HN 0.370 nan 8.190 nan 0.000 0.451 112 T N 0.480 115.133 114.554 0.165 0.000 2.746 112 T HA -0.181 4.178 4.350 0.015 0.000 0.267 112 T C 1.904 176.727 174.700 0.205 0.000 1.039 112 T CA 1.790 63.996 62.100 0.177 0.000 1.142 112 T CB -0.347 68.612 68.868 0.151 0.000 0.866 112 T HN 0.330 nan 8.240 nan 0.000 0.444 113 L N 0.632 121.974 121.223 0.198 0.000 2.042 113 L HA -0.031 4.319 4.340 0.015 0.000 0.210 113 L C 2.157 179.221 176.870 0.323 0.000 1.076 113 L CA 1.703 56.655 54.840 0.187 0.000 0.749 113 L CB -0.723 41.395 42.059 0.099 0.000 0.893 113 L HN 0.482 nan 8.230 nan 0.000 0.432 114 W N 0.279 121.658 121.300 0.132 0.000 2.379 114 W HA -0.236 4.433 4.660 0.015 0.000 0.307 114 W C 2.117 178.728 176.519 0.152 0.000 1.200 114 W CA 1.545 58.980 57.345 0.150 0.000 1.297 114 W CB -0.233 29.307 29.460 0.133 0.000 1.140 114 W HN 0.321 nan 8.180 nan 0.000 0.507 115 N N 0.700 119.545 118.700 0.242 0.000 2.120 115 N HA -0.171 4.578 4.740 0.015 0.000 0.188 115 N C 1.697 177.239 175.510 0.054 0.000 1.024 115 N CA 1.902 55.019 53.050 0.111 0.000 0.852 115 N CB -1.002 37.593 38.487 0.181 0.000 1.003 115 N HN 0.038 nan 8.380 nan 0.000 0.424 116 V N 0.720 120.709 119.914 0.126 0.000 2.407 116 V HA -0.129 4.000 4.120 0.015 0.000 0.248 116 V C 2.344 178.460 176.094 0.037 0.000 1.055 116 V CA 1.923 64.294 62.300 0.119 0.000 1.049 116 V CB -1.152 30.799 31.823 0.215 0.000 0.662 116 V HN 0.363 nan 8.190 nan 0.000 0.455 117 G N -0.334 108.483 108.800 0.028 0.000 2.422 117 G HA2 -0.191 3.778 3.960 0.015 0.000 0.218 117 G HA3 -0.191 3.778 3.960 0.015 0.000 0.218 117 G C 1.655 176.429 174.900 -0.210 0.000 1.146 117 G CA 1.165 46.166 45.100 -0.165 0.000 0.769 117 G HN 0.393 nan 8.290 nan 0.000 0.547 118 V N 1.120 120.877 119.914 -0.261 0.000 2.343 118 V HA -0.147 3.982 4.120 0.015 0.000 0.247 118 V C 2.781 178.867 176.094 -0.012 0.000 1.051 118 V CA 1.479 63.678 62.300 -0.169 0.000 1.036 118 V CB -0.363 31.346 31.823 -0.189 0.000 0.654 118 V HN 0.397 nan 8.190 nan 0.000 0.451 119 I N -0.359 120.197 120.570 -0.023 0.000 2.163 119 I HA -0.274 3.905 4.170 0.015 0.000 0.243 119 I C 2.288 178.391 176.117 -0.024 0.000 1.085 119 I CA 1.848 63.146 61.300 -0.004 0.000 1.347 119 I CB -0.333 37.671 38.000 0.008 0.000 1.044 119 I HN 0.230 nan 8.210 nan 0.000 0.408 120 I N -0.089 120.450 120.570 -0.052 0.000 2.226 120 I HA -0.328 3.851 4.170 0.015 0.000 0.245 120 I C 2.483 178.557 176.117 -0.072 0.000 1.100 120 I CA 1.375 62.622 61.300 -0.088 0.000 1.374 120 I CB -0.365 37.540 38.000 -0.157 0.000 1.057 120 I HN 0.172 nan 8.210 nan 0.000 0.413 121 F N 1.757 121.591 119.950 -0.193 0.000 2.095 121 F HA -0.225 4.311 4.527 0.016 0.000 0.298 121 F C 2.249 177.970 175.800 -0.131 0.000 1.104 121 F CA 1.589 59.483 58.000 -0.177 0.000 1.232 121 F CB -0.415 38.501 39.000 -0.140 0.000 0.987 121 F HN -0.083 nan 8.300 nan 0.000 0.475 122 I N -0.178 120.291 120.570 -0.169 0.000 2.226 122 I HA -0.336 3.844 4.170 0.015 0.000 0.245 122 I C 2.420 178.430 176.117 -0.179 0.000 1.100 122 I CA 1.272 62.435 61.300 -0.227 0.000 1.374 122 I CB -0.565 37.398 38.000 -0.061 0.000 1.057 122 I HN 0.159 nan 8.210 nan 0.000 0.413 123 L N -0.140 121.010 121.223 -0.122 0.000 2.083 123 L HA -0.186 4.163 4.340 0.015 0.000 0.209 123 L C 2.586 179.370 176.870 -0.143 0.000 1.083 123 L CA 1.435 56.217 54.840 -0.097 0.000 0.752 123 L CB -0.892 41.122 42.059 -0.075 0.000 0.899 123 L HN 0.265 nan 8.230 nan 0.000 0.433 124 T N 0.082 114.493 114.554 -0.238 0.000 2.777 124 T HA -0.098 4.261 4.350 0.015 0.000 0.266 124 T C 1.931 176.532 174.700 -0.166 0.000 1.040 124 T CA 1.152 63.040 62.100 -0.352 0.000 1.141 124 T CB -0.122 68.340 68.868 -0.676 0.000 0.868 124 T HN 0.181 nan 8.240 nan 0.000 0.444 125 I N 1.365 121.833 120.570 -0.170 0.000 2.179 125 I HA -0.176 4.003 4.170 0.015 0.000 0.242 125 I C 2.928 179.035 176.117 -0.016 0.000 1.088 125 I CA 1.118 62.348 61.300 -0.116 0.000 1.357 125 I CB -0.468 37.272 38.000 -0.435 0.000 1.051 125 I HN 0.191 nan 8.210 nan 0.000 0.409 126 A N 0.279 123.081 122.820 -0.029 0.000 1.902 126 A HA -0.205 4.125 4.320 0.015 0.000 0.217 126 A C 2.381 180.053 177.584 0.147 0.000 1.181 126 A CA 2.449 54.542 52.037 0.093 0.000 0.623 126 A CB -1.076 17.958 19.000 0.058 0.000 0.818 126 A HN 0.381 nan 8.150 nan 0.000 0.443 127 T N 0.246 114.843 114.554 0.072 0.000 2.708 127 T HA -0.022 4.337 4.350 0.015 0.000 0.266 127 T C 2.236 177.072 174.700 0.226 0.000 1.037 127 T CA 1.622 63.793 62.100 0.119 0.000 1.146 127 T CB -0.459 68.405 68.868 -0.006 0.000 0.865 127 T HN 0.600 nan 8.240 nan 0.000 0.435 128 A N 1.240 124.168 122.820 0.179 0.000 1.933 128 A HA -0.043 4.286 4.320 0.015 0.000 0.218 128 A C 2.013 179.711 177.584 0.190 0.000 1.175 128 A CA 1.507 53.675 52.037 0.217 0.000 0.628 128 A CB -0.936 18.232 19.000 0.280 0.000 0.814 128 A HN 0.526 nan 8.150 nan 0.000 0.444 129 F N 0.775 120.754 119.950 0.049 0.000 2.102 129 F HA -0.141 4.395 4.527 0.015 0.000 0.298 129 F C 1.794 177.600 175.800 0.012 0.000 1.105 129 F CA 1.719 59.733 58.000 0.024 0.000 1.239 129 F CB -0.536 38.445 39.000 -0.032 0.000 0.991 129 F HN 0.137 nan 8.300 nan 0.000 0.474 130 L N 0.329 121.259 121.223 -0.487 0.000 2.046 130 L HA -0.132 4.217 4.340 0.015 0.000 0.208 130 L C 2.861 179.439 176.870 -0.487 0.000 1.077 130 L CA 1.422 55.894 54.840 -0.612 0.000 0.747 130 L CB -1.640 40.283 42.059 -0.227 0.000 0.896 130 L HN 0.392 nan 8.230 nan 0.000 0.432 131 G N -1.265 107.142 108.800 -0.654 0.000 2.418 131 G HA2 -0.338 3.631 3.960 0.015 0.000 0.217 131 G HA3 -0.338 3.631 3.960 0.015 0.000 0.217 131 G C 1.482 176.216 174.900 -0.276 0.000 1.158 131 G CA 0.551 45.070 45.100 -0.968 0.000 0.771 131 G HN 0.274 nan 8.290 nan 0.000 0.545 132 Y N 0.999 121.168 120.300 -0.219 0.000 2.207 132 Y HA -0.178 4.381 4.550 0.016 0.000 0.287 132 Y C 2.882 178.729 175.900 -0.088 0.000 1.156 132 Y CA 0.847 58.892 58.100 -0.092 0.000 1.182 132 Y CB -0.512 37.940 38.460 -0.012 0.000 0.979 132 Y HN 0.264 nan 8.280 nan 0.000 0.521 133 C N -1.342 117.901 119.300 -0.094 0.000 2.422 133 C HA -0.207 4.262 4.460 0.015 0.000 0.279 133 C C 2.923 177.937 174.990 0.041 0.000 1.305 133 C CA 1.036 60.033 59.018 -0.034 0.000 1.757 133 C CB -1.801 25.953 27.740 0.023 0.000 1.962 133 C HN 0.715 nan 8.230 nan 0.000 0.499 134 C N 0.189 119.480 119.300 -0.014 0.000 2.419 134 C HA -0.057 4.412 4.460 0.015 0.000 0.283 134 C C 2.637 177.685 174.990 0.097 0.000 1.373 134 C CA 0.820 59.871 59.018 0.054 0.000 1.781 134 C CB -1.372 26.294 27.740 -0.122 0.000 1.886 134 C HN 0.562 nan 8.230 nan 0.000 0.520 135 V N -1.562 118.334 119.914 -0.029 0.000 2.626 135 V HA -0.151 3.978 4.120 0.015 0.000 0.252 135 V C 1.304 177.480 176.094 0.136 0.000 1.067 135 V CA 1.386 63.662 62.300 -0.040 0.000 1.081 135 V CB -0.949 30.742 31.823 -0.221 0.000 0.686 135 V HN 0.594 nan 8.190 nan 0.000 0.468 136 Y N 0.706 121.002 120.300 -0.006 0.000 3.305 136 Y HA -0.192 4.367 4.550 0.015 0.000 0.212 136 Y C 0.901 176.879 175.900 0.130 0.000 1.248 136 Y CA 0.247 58.374 58.100 0.045 0.000 1.359 136 Y CB -1.187 37.309 38.460 0.060 0.000 1.407 136 Y HN 0.280 nan 8.280 nan 0.000 0.572 137 G N 0.052 108.771 108.800 -0.136 0.000 2.532 137 G HA2 0.279 4.248 3.960 0.015 0.000 0.291 137 G HA3 0.279 4.248 3.960 0.015 0.000 0.291 137 G C 0.523 175.239 174.900 -0.308 0.000 1.349 137 G CA 0.007 45.050 45.100 -0.095 0.000 1.038 137 G HN 0.261 nan 8.290 nan 0.000 0.518 138 Q N -0.962 118.730 119.800 -0.180 0.000 2.084 138 Q HA -0.071 4.278 4.340 0.015 0.000 0.202 138 Q C 2.721 178.739 176.000 0.030 0.000 0.978 138 Q CA 1.114 56.877 55.803 -0.067 0.000 0.844 138 Q CB -0.220 28.539 28.738 0.036 0.000 0.898 138 Q HN 0.438 nan 8.270 nan 0.000 0.426 139 M N -0.103 119.470 119.600 -0.044 0.000 2.229 139 M HA -0.065 4.424 4.480 0.015 0.000 0.264 139 M C 2.143 178.472 176.300 0.048 0.000 1.063 139 M CA 0.991 56.322 55.300 0.053 0.000 1.114 139 M CB -0.945 31.716 32.600 0.103 0.000 1.387 139 M HN 0.005 nan 8.290 nan 0.000 0.420 140 S N -0.448 115.129 115.700 -0.206 0.000 2.348 140 S HA -0.201 4.279 4.470 0.015 0.000 0.221 140 S C 1.886 176.422 174.600 -0.105 0.000 1.033 140 S CA 1.697 59.779 58.200 -0.198 0.000 1.010 140 S CB -0.611 62.416 63.200 -0.288 0.000 0.891 140 S HN 0.580 nan 8.310 nan 0.000 0.442 141 H N -0.322 118.508 119.070 -0.401 0.000 2.353 141 H HA -0.098 4.467 4.556 0.015 0.000 0.300 141 H C 1.726 176.730 175.328 -0.539 0.000 1.090 141 H CA 1.877 57.596 56.048 -0.548 0.000 1.327 141 H CB -0.215 28.972 29.762 -0.959 0.000 1.383 141 H HN 0.489 nan 8.280 nan 0.000 0.508 142 W N -0.260 121.085 121.300 0.075 0.000 2.476 142 W HA 0.129 4.798 4.660 0.015 0.000 0.281 142 W C 2.752 179.337 176.519 0.110 0.000 1.230 142 W CA 0.619 58.014 57.345 0.085 0.000 1.287 142 W CB -0.261 29.256 29.460 0.096 0.000 1.108 142 W HN 0.281 nan 8.180 nan 0.000 0.567 143 G N 0.416 109.387 108.800 0.285 0.000 2.402 143 G HA2 -0.158 3.812 3.960 0.015 0.000 0.216 143 G HA3 -0.158 3.812 3.960 0.015 0.000 0.216 143 G C 1.673 176.836 174.900 0.438 0.000 1.162 143 G CA 1.164 46.463 45.100 0.332 0.000 0.777 143 G HN 0.258 nan 8.290 nan 0.000 0.539 144 A N 0.453 123.508 122.820 0.391 0.000 1.902 144 A HA -0.024 4.306 4.320 0.015 0.000 0.217 144 A C 2.533 180.369 177.584 0.420 0.000 1.181 144 A CA 2.484 54.840 52.037 0.532 0.000 0.623 144 A CB -0.969 18.195 19.000 0.274 0.000 0.818 144 A HN 0.295 nan 8.150 nan 0.000 0.443 145 T N -0.344 114.304 114.554 0.156 0.000 2.674 145 T HA -0.123 4.236 4.350 0.015 0.000 0.265 145 T C 1.913 176.858 174.700 0.407 0.000 1.039 145 T CA 1.683 63.932 62.100 0.248 0.000 1.150 145 T CB -0.530 68.409 68.868 0.117 0.000 0.864 145 T HN 0.144 nan 8.240 nan 0.000 0.427 146 V N 1.371 121.490 119.914 0.342 0.000 2.295 146 V HA -0.131 3.998 4.120 0.015 0.000 0.246 146 V C 2.429 178.647 176.094 0.207 0.000 1.049 146 V CA 1.524 63.988 62.300 0.273 0.000 1.024 146 V CB -0.609 31.353 31.823 0.232 0.000 0.648 146 V HN 0.467 nan 8.190 nan 0.000 0.447 147 I N 0.835 121.502 120.570 0.162 0.000 2.252 147 I HA -0.223 3.957 4.170 0.015 0.000 0.245 147 I C 2.720 178.946 176.117 0.180 0.000 1.102 147 I CA 1.978 63.272 61.300 -0.011 0.000 1.385 147 I CB -0.721 36.983 38.000 -0.495 0.000 1.064 147 I HN 0.525 nan 8.210 nan 0.000 0.414 148 T N -1.833 112.954 114.554 0.388 0.000 2.821 148 T HA -0.122 4.237 4.350 0.015 0.000 0.267 148 T C 1.717 176.656 174.700 0.398 0.000 1.046 148 T CA 1.063 63.463 62.100 0.500 0.000 1.139 148 T CB -0.455 68.774 68.868 0.603 0.000 0.871 148 T HN 0.204 nan 8.240 nan 0.000 0.454 149 N N 0.984 119.872 118.700 0.314 0.000 2.453 149 N HA 0.024 4.773 4.740 0.015 0.000 0.183 149 N C 1.512 177.097 175.510 0.125 0.000 1.041 149 N CA 0.337 53.509 53.050 0.203 0.000 0.900 149 N CB -0.438 38.200 38.487 0.252 0.000 0.961 149 N HN 0.238 nan 8.380 nan 0.000 0.443 150 L N 0.002 121.270 121.223 0.075 0.000 2.127 150 L HA -0.105 4.244 4.340 0.015 0.000 0.211 150 L C 1.485 178.211 176.870 -0.240 0.000 1.089 150 L CA 1.314 56.090 54.840 -0.106 0.000 0.757 150 L CB -1.053 40.870 42.059 -0.227 0.000 0.899 150 L HN 0.114 nan 8.230 nan 0.000 0.434 151 F N -0.941 119.034 119.950 0.043 0.000 2.558 151 F HA -0.084 4.452 4.527 0.015 0.000 0.298 151 F C 2.559 178.349 175.800 -0.017 0.000 1.119 151 F CA 0.789 58.792 58.000 0.004 0.000 1.451 151 F CB -0.866 38.138 39.000 0.006 0.000 1.091 151 F HN 0.180 nan 8.300 nan 0.000 0.563 152 S N 0.070 115.827 115.700 0.096 0.000 2.507 152 S HA -0.041 4.438 4.470 0.015 0.000 0.235 152 S C 2.027 176.636 174.600 0.015 0.000 0.988 152 S CA 0.605 58.830 58.200 0.042 0.000 0.944 152 S CB -0.518 62.700 63.200 0.029 0.000 0.762 152 S HN 0.242 nan 8.310 nan 0.000 0.526 153 A N 1.221 124.039 122.820 -0.003 0.000 2.119 153 A HA 0.370 4.699 4.320 0.015 0.000 0.216 153 A C 0.957 178.519 177.584 -0.037 0.000 1.152 153 A CA -0.020 52.001 52.037 -0.026 0.000 0.708 153 A CB -0.568 18.411 19.000 -0.035 0.000 0.805 153 A HN 0.616 nan 8.150 nan 0.000 0.460 154 I N 2.903 123.464 120.570 -0.015 0.000 2.581 154 I HA 0.062 4.242 4.170 0.015 0.000 0.285 154 I C -1.874 174.229 176.117 -0.024 0.000 1.129 154 I CA -1.551 59.746 61.300 -0.005 0.000 1.397 154 I CB 0.658 38.685 38.000 0.045 0.000 1.399 154 I HN 0.173 nan 8.210 nan 0.000 0.537 155 P HA -0.003 nan 4.420 nan 0.000 0.266 155 P C 0.289 177.530 177.300 -0.098 0.000 1.195 155 P CA 0.343 63.298 63.100 -0.241 0.000 0.768 155 P CB 0.613 32.095 31.700 -0.364 0.000 0.838 156 F N -0.521 119.428 119.950 -0.001 0.000 2.542 156 F HA -0.346 4.190 4.527 0.015 0.000 0.713 156 F C 1.729 177.526 175.800 -0.005 0.000 0.486 156 F CA 1.852 59.850 58.000 -0.003 0.000 0.763 156 F CB -1.862 37.133 39.000 -0.009 0.000 1.628 156 F HN 0.243 nan 8.300 nan 0.000 0.270 157 V N -1.210 118.818 119.914 0.189 0.000 3.621 157 V HA 0.503 4.633 4.120 0.015 0.000 0.285 157 V C 1.844 177.970 176.094 0.053 0.000 1.346 157 V CA 1.029 63.383 62.300 0.090 0.000 1.104 157 V CB -0.247 31.607 31.823 0.052 0.000 0.913 157 V HN 0.622 nan 8.190 nan 0.000 0.432 158 G N 1.877 110.709 108.800 0.052 0.000 2.529 158 G HA2 -0.328 3.641 3.960 0.015 0.000 0.219 158 G HA3 -0.328 3.641 3.960 0.015 0.000 0.219 158 G C 1.338 176.254 174.900 0.026 0.000 1.177 158 G CA 1.469 46.596 45.100 0.046 0.000 0.773 158 G HN 0.538 nan 8.290 nan 0.000 0.573 159 N N 1.190 119.898 118.700 0.014 0.000 2.223 159 N HA -0.071 4.678 4.740 0.015 0.000 0.185 159 N C 1.737 177.236 175.510 -0.017 0.000 1.016 159 N CA 1.297 54.341 53.050 -0.009 0.000 0.863 159 N CB -0.326 38.174 38.487 0.022 0.000 0.983 159 N HN 0.265 nan 8.380 nan 0.000 0.429 160 D N 0.634 121.042 120.400 0.013 0.000 2.117 160 D HA -0.045 4.605 4.640 0.015 0.000 0.198 160 D C 1.987 178.307 176.300 0.034 0.000 0.982 160 D CA 0.377 54.389 54.000 0.021 0.000 0.828 160 D CB -0.083 40.723 40.800 0.010 0.000 0.967 160 D HN 0.155 nan 8.370 nan 0.000 0.464 161 I N 0.794 121.376 120.570 0.020 0.000 2.226 161 I HA -0.178 4.002 4.170 0.015 0.000 0.245 161 I C 2.521 178.675 176.117 0.063 0.000 1.100 161 I CA 0.664 62.002 61.300 0.062 0.000 1.374 161 I CB -1.198 36.830 38.000 0.047 0.000 1.057 161 I HN -0.076 nan 8.210 nan 0.000 0.413 162 V N 0.591 120.449 119.914 -0.092 0.000 2.343 162 V HA -0.235 3.894 4.120 0.015 0.000 0.247 162 V C 2.615 178.375 176.094 -0.558 0.000 1.051 162 V CA 1.932 63.991 62.300 -0.401 0.000 1.036 162 V CB -0.760 30.727 31.823 -0.561 0.000 0.654 162 V HN 0.363 nan 8.190 nan 0.000 0.451 163 S N -1.466 114.076 115.700 -0.262 0.000 2.399 163 S HA -0.234 4.246 4.470 0.015 0.000 0.231 163 S C 1.478 176.136 174.600 0.096 0.000 1.022 163 S CA 1.687 59.868 58.200 -0.032 0.000 0.983 163 S CB -0.406 62.831 63.200 0.061 0.000 0.803 163 S HN 0.794 nan 8.310 nan 0.000 0.480 164 W N 2.313 123.563 121.300 -0.083 0.000 2.379 164 W HA 0.019 4.688 4.660 0.015 0.000 0.307 164 W C 1.593 178.103 176.519 -0.015 0.000 1.200 164 W CA 0.858 58.177 57.345 -0.044 0.000 1.297 164 W CB -0.581 28.844 29.460 -0.058 0.000 1.140 164 W HN 0.169 nan 8.180 nan 0.000 0.507 165 L N -0.595 120.594 121.223 -0.056 0.000 2.042 165 L HA -0.243 4.106 4.340 0.015 0.000 0.210 165 L C 2.369 179.228 176.870 -0.017 0.000 1.076 165 L CA 1.355 56.098 54.840 -0.161 0.000 0.749 165 L CB -1.089 40.970 42.059 -0.001 0.000 0.893 165 L HN 0.093 nan 8.230 nan 0.000 0.432 166 W N 0.021 121.263 121.300 -0.097 0.000 2.418 166 W HA 0.082 4.751 4.660 0.015 0.000 0.292 166 W C 1.822 178.225 176.519 -0.193 0.000 1.213 166 W CA 1.116 58.375 57.345 -0.144 0.000 1.283 166 W CB -1.153 28.278 29.460 -0.048 0.000 1.119 166 W HN 0.354 nan 8.180 nan 0.000 0.542 167 G N 0.299 109.134 108.800 0.059 0.000 2.160 167 G HA2 0.087 4.056 3.960 0.015 0.000 0.244 167 G HA3 0.087 4.056 3.960 0.015 0.000 0.244 167 G C 0.413 175.295 174.900 -0.030 0.000 1.022 167 G CA 0.493 45.565 45.100 -0.046 0.000 0.741 167 G HN 0.763 nan 8.290 nan 0.000 0.508 168 G N -2.412 106.416 108.800 0.046 0.000 2.335 168 G HA2 0.533 4.502 3.960 0.015 0.000 0.291 168 G HA3 0.533 4.502 3.960 0.015 0.000 0.291 168 G C 0.208 175.165 174.900 0.095 0.000 1.261 168 G CA 0.213 45.274 45.100 -0.064 0.000 0.871 168 G HN 0.340 nan 8.290 nan 0.000 0.491 169 F N 1.607 121.649 119.950 0.152 0.000 2.325 169 F HA 0.279 4.815 4.527 0.015 0.000 0.299 169 F C 1.836 177.733 175.800 0.160 0.000 1.090 169 F CA 1.143 59.257 58.000 0.190 0.000 1.392 169 F CB -0.007 39.048 39.000 0.091 0.000 1.053 169 F HN 0.663 nan 8.300 nan 0.000 0.521 170 S N -2.562 113.140 115.700 0.002 0.000 2.703 170 S HA 0.458 4.937 4.470 0.015 0.000 0.273 170 S C -0.985 173.054 174.600 -0.935 0.000 1.178 170 S CA -1.210 56.496 58.200 -0.823 0.000 0.838 170 S CB 1.133 64.087 63.200 -0.411 0.000 1.178 170 S HN -0.288 nan 8.310 nan 0.000 0.494 171 V N 2.907 122.107 119.914 -1.190 0.000 2.434 171 V HA 0.472 4.601 4.120 0.015 0.000 0.281 171 V C 0.601 176.483 176.094 -0.353 0.000 1.005 171 V CA 1.059 62.896 62.300 -0.773 0.000 1.089 171 V CB -0.742 30.619 31.823 -0.768 0.000 0.978 171 V HN 1.081 nan 8.190 nan 0.000 0.474 172 S N 3.557 119.072 115.700 -0.309 0.000 2.973 172 S HA 0.310 4.790 4.470 0.015 0.000 0.317 172 S C 1.053 175.492 174.600 -0.269 0.000 1.196 172 S CA -0.221 57.840 58.200 -0.232 0.000 0.894 172 S CB 1.040 64.144 63.200 -0.160 0.000 1.292 172 S HN 0.480 nan 8.310 nan 0.000 0.614 173 N N 1.906 120.468 118.700 -0.230 0.000 2.037 173 N HA -0.107 4.643 4.740 0.015 0.000 0.196 173 N C -1.075 174.320 175.510 -0.193 0.000 1.034 173 N CA 2.266 55.185 53.050 -0.219 0.000 0.861 173 N CB -1.312 37.076 38.487 -0.165 0.000 1.039 173 N HN 0.356 nan 8.380 nan 0.000 0.427 174 P HA -0.092 nan 4.420 nan 0.000 0.216 174 P C 1.200 178.377 177.300 -0.206 0.000 1.153 174 P CA 1.712 64.721 63.100 -0.152 0.000 0.858 174 P CB -0.259 31.362 31.700 -0.132 0.000 0.789 175 T N -0.330 114.051 114.554 -0.287 0.000 2.701 175 T HA -0.101 4.258 4.350 0.015 0.000 0.263 175 T C 1.724 176.077 174.700 -0.579 0.000 1.040 175 T CA 1.098 62.891 62.100 -0.510 0.000 1.147 175 T CB -0.774 67.763 68.868 -0.552 0.000 0.865 175 T HN -0.044 nan 8.240 nan 0.000 0.426 176 I N 1.884 122.240 120.570 -0.357 0.000 2.226 176 I HA -0.117 4.063 4.170 0.015 0.000 0.245 176 I C 2.583 178.706 176.117 0.009 0.000 1.100 176 I CA 1.292 62.492 61.300 -0.167 0.000 1.374 176 I CB -1.431 36.453 38.000 -0.193 0.000 1.057 176 I HN 0.372 nan 8.210 nan 0.000 0.413 177 Q N 0.616 120.397 119.800 -0.030 0.000 2.124 177 Q HA -0.190 4.159 4.340 0.015 0.000 0.202 177 Q C 2.299 178.382 176.000 0.138 0.000 0.977 177 Q CA 1.458 57.309 55.803 0.079 0.000 0.850 177 Q CB -0.246 28.496 28.738 0.008 0.000 0.901 177 Q HN 0.638 nan 8.270 nan 0.000 0.429 178 R N -0.551 119.978 120.500 0.048 0.000 2.119 178 R HA -0.039 4.310 4.340 0.015 0.000 0.222 178 R C 1.768 178.238 176.300 0.283 0.000 1.088 178 R CA 0.886 57.043 56.100 0.096 0.000 0.984 178 R CB -0.348 29.950 30.300 -0.003 0.000 0.884 178 R HN 0.048 nan 8.270 nan 0.000 0.447 179 F N 1.122 121.102 119.950 0.049 0.000 2.186 179 F HA -0.040 4.497 4.527 0.016 0.000 0.299 179 F C 2.113 177.990 175.800 0.128 0.000 1.090 179 F CA 0.165 58.192 58.000 0.045 0.000 1.307 179 F CB -0.963 38.024 39.000 -0.022 0.000 1.019 179 F HN -0.033 nan 8.300 nan 0.000 0.489 180 F N 0.571 120.676 119.950 0.257 0.000 2.146 180 F HA -0.083 4.453 4.527 0.015 0.000 0.298 180 F C 2.331 178.286 175.800 0.258 0.000 1.096 180 F CA 1.466 59.610 58.000 0.239 0.000 1.275 180 F CB -0.303 38.872 39.000 0.291 0.000 1.008 180 F HN -0.093 nan 8.300 nan 0.000 0.480 181 A N 0.420 123.251 122.820 0.019 0.000 1.908 181 A HA -0.178 4.152 4.320 0.015 0.000 0.218 181 A C 1.979 179.532 177.584 -0.052 0.000 1.181 181 A CA 1.719 53.696 52.037 -0.100 0.000 0.627 181 A CB -1.050 17.956 19.000 0.009 0.000 0.818 181 A HN 0.425 nan 8.150 nan 0.000 0.445 182 L N -1.122 120.125 121.223 0.041 0.000 2.156 182 L HA -0.070 4.280 4.340 0.015 0.000 0.208 182 L C 2.255 179.154 176.870 0.047 0.000 1.095 182 L CA 2.139 57.006 54.840 0.046 0.000 0.770 182 L CB -1.313 40.784 42.059 0.063 0.000 0.914 182 L HN 0.667 nan 8.230 nan 0.000 0.439 183 H N -2.123 116.918 119.070 -0.048 0.000 2.421 183 H HA -0.227 4.338 4.556 0.015 0.000 0.298 183 H C 2.124 177.416 175.328 -0.060 0.000 1.087 183 H CA 1.730 57.745 56.048 -0.056 0.000 1.330 183 H CB -0.117 29.631 29.762 -0.024 0.000 1.388 183 H HN 0.427 nan 8.280 nan 0.000 0.526 184 Y N -0.619 119.502 120.300 -0.299 0.000 2.263 184 Y HA -0.122 4.437 4.550 0.016 0.000 0.292 184 Y C 2.421 178.286 175.900 -0.058 0.000 1.130 184 Y CA 0.698 58.636 58.100 -0.271 0.000 1.179 184 Y CB 0.128 38.373 38.460 -0.359 0.000 0.998 184 Y HN 0.257 nan 8.280 nan 0.000 0.532 185 L N -0.644 120.700 121.223 0.202 0.000 2.023 185 L HA -0.166 4.183 4.340 0.015 0.000 0.205 185 L C 2.161 179.129 176.870 0.163 0.000 1.073 185 L CA 1.287 56.260 54.840 0.222 0.000 0.745 185 L CB -0.667 41.443 42.059 0.085 0.000 0.900 185 L HN 0.146 nan 8.230 nan 0.000 0.435 186 V N 0.973 120.907 119.914 0.033 0.000 2.324 186 V HA -0.212 3.917 4.120 0.015 0.000 0.250 186 V C -0.248 175.808 176.094 -0.064 0.000 1.060 186 V CA 2.042 64.336 62.300 -0.009 0.000 1.042 186 V CB -2.021 29.788 31.823 -0.025 0.000 0.650 186 V HN 0.368 nan 8.190 nan 0.000 0.450 187 P HA -0.135 nan 4.420 nan 0.000 0.218 187 P C 1.556 178.689 177.300 -0.279 0.000 1.148 187 P CA 1.531 64.458 63.100 -0.287 0.000 0.822 187 P CB -0.143 31.269 31.700 -0.480 0.000 0.784 188 F N -1.487 118.448 119.950 -0.025 0.000 2.259 188 F HA -0.051 4.486 4.527 0.016 0.000 0.298 188 F C 2.213 178.001 175.800 -0.019 0.000 1.088 188 F CA 0.768 58.759 58.000 -0.015 0.000 1.358 188 F CB -0.731 38.267 39.000 -0.003 0.000 1.040 188 F HN -0.166 nan 8.300 nan 0.000 0.505 189 I N -0.135 120.515 120.570 0.133 0.000 2.353 189 I HA -0.263 3.916 4.170 0.015 0.000 0.248 189 I C 2.216 178.349 176.117 0.027 0.000 1.119 189 I CA 1.236 62.578 61.300 0.070 0.000 1.417 189 I CB -0.416 37.612 38.000 0.047 0.000 1.078 189 I HN 0.114 nan 8.210 nan 0.000 0.421 190 I N 1.017 121.581 120.570 -0.010 0.000 2.226 190 I HA -0.279 3.900 4.170 0.015 0.000 0.245 190 I C 2.856 178.962 176.117 -0.018 0.000 1.100 190 I CA 1.316 62.595 61.300 -0.035 0.000 1.374 190 I CB -0.478 37.480 38.000 -0.070 0.000 1.057 190 I HN 0.175 nan 8.210 nan 0.000 0.413 191 A N 0.845 123.659 122.820 -0.011 0.000 1.908 191 A HA -0.194 4.135 4.320 0.015 0.000 0.218 191 A C 2.540 180.136 177.584 0.021 0.000 1.181 191 A CA 1.981 54.020 52.037 0.003 0.000 0.627 191 A CB -0.801 18.213 19.000 0.024 0.000 0.818 191 A HN 0.445 nan 8.150 nan 0.000 0.445 192 A N -1.188 121.655 122.820 0.039 0.000 1.930 192 A HA -0.067 4.262 4.320 0.015 0.000 0.217 192 A C 2.118 179.721 177.584 0.031 0.000 1.175 192 A CA 1.841 53.898 52.037 0.034 0.000 0.627 192 A CB -0.422 18.603 19.000 0.042 0.000 0.815 192 A HN 0.420 nan 8.150 nan 0.000 0.443 193 M N -0.518 119.097 119.600 0.026 0.000 2.229 193 M HA -0.043 4.446 4.480 0.015 0.000 0.264 193 M C 2.120 178.449 176.300 0.048 0.000 1.063 193 M CA 0.988 56.306 55.300 0.031 0.000 1.114 193 M CB -1.191 31.412 32.600 0.005 0.000 1.387 193 M HN 0.230 nan 8.290 nan 0.000 0.420 194 V N 0.485 120.416 119.914 0.028 0.000 2.427 194 V HA -0.235 3.894 4.120 0.015 0.000 0.248 194 V C 2.373 178.525 176.094 0.096 0.000 1.051 194 V CA 1.349 63.682 62.300 0.055 0.000 1.048 194 V CB -0.470 31.361 31.823 0.014 0.000 0.666 194 V HN 0.349 nan 8.190 nan 0.000 0.456 195 I N -0.766 119.829 120.570 0.042 0.000 2.226 195 I HA -0.309 3.870 4.170 0.015 0.000 0.245 195 I C 2.473 178.622 176.117 0.054 0.000 1.100 195 I CA 1.796 63.101 61.300 0.009 0.000 1.374 195 I CB -0.270 37.716 38.000 -0.024 0.000 1.057 195 I HN 0.278 nan 8.210 nan 0.000 0.413 196 M N -0.694 118.955 119.600 0.082 0.000 2.159 196 M HA -0.235 4.254 4.480 0.015 0.000 0.263 196 M C 2.387 178.788 176.300 0.168 0.000 1.063 196 M CA 1.633 56.998 55.300 0.107 0.000 1.110 196 M CB -0.647 32.010 32.600 0.095 0.000 1.374 196 M HN 0.267 nan 8.290 nan 0.000 0.411 197 H N 0.815 119.930 119.070 0.076 0.000 2.321 197 H HA -0.064 4.501 4.556 0.015 0.000 0.300 197 H C 1.774 177.185 175.328 0.139 0.000 1.087 197 H CA 1.822 57.933 56.048 0.104 0.000 1.319 197 H CB -0.139 29.679 29.762 0.092 0.000 1.379 197 H HN 0.244 nan 8.280 nan 0.000 0.501 198 L N -0.626 120.715 121.223 0.196 0.000 2.083 198 L HA -0.186 4.163 4.340 0.015 0.000 0.209 198 L C 2.583 179.623 176.870 0.283 0.000 1.083 198 L CA 1.323 56.282 54.840 0.198 0.000 0.752 198 L CB -0.377 41.779 42.059 0.163 0.000 0.899 198 L HN 0.378 nan 8.230 nan 0.000 0.433 199 M N -0.581 119.147 119.600 0.213 0.000 2.117 199 M HA -0.191 4.299 4.480 0.015 0.000 0.262 199 M C 2.519 178.928 176.300 0.181 0.000 1.065 199 M CA 1.956 57.396 55.300 0.233 0.000 1.114 199 M CB -0.473 32.213 32.600 0.142 0.000 1.361 199 M HN 0.312 nan 8.290 nan 0.000 0.408 200 A N 0.168 123.066 122.820 0.131 0.000 1.930 200 A HA -0.139 4.190 4.320 0.015 0.000 0.217 200 A C 2.087 179.732 177.584 0.102 0.000 1.175 200 A CA 1.317 53.420 52.037 0.109 0.000 0.627 200 A CB -0.768 18.299 19.000 0.111 0.000 0.815 200 A HN 0.467 nan 8.150 nan 0.000 0.443 201 L N -0.933 120.332 121.223 0.069 0.000 2.056 201 L HA -0.171 4.178 4.340 0.015 0.000 0.207 201 L C 2.304 179.223 176.870 0.081 0.000 1.078 201 L CA 2.579 57.455 54.840 0.061 0.000 0.749 201 L CB -0.839 41.236 42.059 0.026 0.000 0.901 201 L HN 0.601 nan 8.230 nan 0.000 0.433 202 H N 0.329 119.389 119.070 -0.017 0.000 2.387 202 H HA -0.146 4.419 4.556 0.015 0.000 0.299 202 H C 2.193 177.425 175.328 -0.160 0.000 1.090 202 H CA 2.083 58.044 56.048 -0.144 0.000 1.332 202 H CB 0.042 29.640 29.762 -0.273 0.000 1.386 202 H HN 0.639 nan 8.280 nan 0.000 0.516 203 I N -1.992 118.494 120.570 -0.140 0.000 2.676 203 I HA -0.131 4.048 4.170 0.015 0.000 0.259 203 I C 0.965 176.788 176.117 -0.491 0.000 1.194 203 I CA 1.488 62.585 61.300 -0.338 0.000 1.473 203 I CB -0.335 37.441 38.000 -0.373 0.000 1.096 203 I HN 0.137 nan 8.210 nan 0.000 0.443 204 H N 0.774 119.795 119.070 -0.081 0.000 3.241 204 H HA 0.475 5.040 4.556 0.015 0.000 0.260 204 H C 1.103 176.374 175.328 -0.094 0.000 1.084 204 H CA 0.277 56.279 56.048 -0.077 0.000 1.203 204 H CB 0.826 30.561 29.762 -0.045 0.000 1.524 204 H HN 0.500 nan 8.280 nan 0.000 0.521 205 G N 0.673 109.457 108.800 -0.027 0.000 2.855 205 G HA2 -0.263 3.706 3.960 0.015 0.000 0.352 205 G HA3 -0.263 3.706 3.960 0.015 0.000 0.352 205 G C -0.185 174.723 174.900 0.012 0.000 1.415 205 G CA -0.215 44.852 45.100 -0.054 0.000 0.871 205 G HN 0.287 nan 8.290 nan 0.000 0.543 206 S N -0.727 114.974 115.700 0.000 0.000 2.603 206 S HA 0.638 5.117 4.470 0.015 0.000 0.268 206 S C 0.977 175.605 174.600 0.046 0.000 1.317 206 S CA 0.442 58.692 58.200 0.083 0.000 1.012 206 S CB 1.580 64.837 63.200 0.095 0.000 0.926 206 S HN 1.265 nan 8.310 nan 0.000 0.539 207 S N 0.975 116.781 115.700 0.177 0.000 2.607 207 S HA 0.480 4.959 4.470 0.015 0.000 0.272 207 S C -0.324 174.243 174.600 -0.056 0.000 1.166 207 S CA -0.793 57.465 58.200 0.097 0.000 1.021 207 S CB 0.067 63.365 63.200 0.164 0.000 1.113 207 S HN 0.913 nan 8.310 nan 0.000 0.531 208 N N -0.373 118.250 118.700 -0.130 0.000 2.732 208 N HA 0.330 5.080 4.740 0.015 0.000 0.259 208 N C -2.775 172.537 175.510 -0.330 0.000 1.402 208 N CA -1.470 51.239 53.050 -0.569 0.000 0.829 208 N CB 1.404 39.630 38.487 -0.434 0.000 1.495 208 N HN 0.270 nan 8.380 nan 0.000 0.511 209 P HA -0.023 nan 4.420 nan 0.000 0.225 209 P C 1.235 178.592 177.300 0.096 0.000 1.148 209 P CA 0.804 63.839 63.100 -0.107 0.000 0.779 209 P CB 0.346 32.007 31.700 -0.066 0.000 0.780 210 L N -1.698 119.539 121.223 0.023 0.000 2.418 210 L HA 0.177 4.526 4.340 0.015 0.000 0.218 210 L C 1.880 178.835 176.870 0.143 0.000 1.125 210 L CA 0.915 55.822 54.840 0.110 0.000 0.835 210 L CB -1.072 41.077 42.059 0.149 0.000 0.953 210 L HN 0.102 nan 8.230 nan 0.000 0.454 211 G N 1.300 110.151 108.800 0.084 0.000 2.162 211 G HA2 -0.294 3.675 3.960 0.015 0.000 0.260 211 G HA3 -0.294 3.675 3.960 0.015 0.000 0.260 211 G C 0.417 175.332 174.900 0.024 0.000 0.976 211 G CA 0.710 45.848 45.100 0.062 0.000 0.655 211 G HN 0.470 nan 8.290 nan 0.000 0.533 212 I N -2.715 117.869 120.570 0.022 0.000 3.474 212 I HA 0.810 4.989 4.170 0.015 0.000 0.294 212 I C 0.799 176.897 176.117 -0.032 0.000 1.185 212 I CA -0.518 60.779 61.300 -0.006 0.000 1.003 212 I CB 1.074 39.077 38.000 0.005 0.000 1.327 212 I HN 0.047 nan 8.210 nan 0.000 0.541 213 T N 0.661 115.192 114.554 -0.039 0.000 2.928 213 T HA 0.236 4.595 4.350 0.015 0.000 0.305 213 T C 0.873 175.539 174.700 -0.057 0.000 1.035 213 T CA 0.448 62.519 62.100 -0.047 0.000 1.145 213 T CB 0.411 69.253 68.868 -0.043 0.000 0.963 213 T HN 0.880 nan 8.240 nan 0.000 0.545 214 G N 3.575 112.334 108.800 -0.069 0.000 3.233 214 G HA2 0.030 3.999 3.960 0.015 0.000 0.234 214 G HA3 0.030 3.999 3.960 0.015 0.000 0.234 214 G C 1.295 176.151 174.900 -0.073 0.000 1.137 214 G CA -0.323 44.726 45.100 -0.086 0.000 0.763 214 G HN 0.679 nan 8.290 nan 0.000 0.549 215 N N 0.575 119.240 118.700 -0.059 0.000 2.453 215 N HA -0.031 4.718 4.740 0.015 0.000 0.183 215 N C 1.619 177.101 175.510 -0.046 0.000 1.041 215 N CA 0.503 53.522 53.050 -0.052 0.000 0.900 215 N CB 0.086 38.547 38.487 -0.043 0.000 0.961 215 N HN 0.230 nan 8.380 nan 0.000 0.443 216 L N -0.394 120.802 121.223 -0.046 0.000 2.446 216 L HA 0.129 4.479 4.340 0.015 0.000 0.219 216 L C 0.025 176.869 176.870 -0.043 0.000 1.116 216 L CA 0.766 55.582 54.840 -0.040 0.000 0.844 216 L CB -0.023 42.014 42.059 -0.037 0.000 0.970 216 L HN -0.077 nan 8.230 nan 0.000 0.457 217 D N -0.051 120.319 120.400 -0.051 0.000 2.411 217 D HA 0.227 4.876 4.640 0.015 0.000 0.239 217 D C -0.615 175.647 176.300 -0.064 0.000 1.307 217 D CA -0.363 53.603 54.000 -0.056 0.000 0.930 217 D CB 0.782 41.548 40.800 -0.058 0.000 1.395 217 D HN -0.168 nan 8.370 nan 0.000 0.536 218 R N 2.259 122.727 120.500 -0.055 0.000 2.720 218 R HA 0.745 5.095 4.340 0.015 0.000 0.272 218 R C 0.081 176.359 176.300 -0.036 0.000 0.991 218 R CA -0.934 55.137 56.100 -0.048 0.000 1.010 218 R CB 1.304 31.579 30.300 -0.042 0.000 1.141 218 R HN 0.514 nan 8.270 nan 0.000 0.494 219 I N -2.005 118.564 120.570 -0.002 0.000 2.686 219 I HA 0.526 4.705 4.170 0.015 0.000 0.295 219 I C -2.755 173.458 176.117 0.160 0.000 1.114 219 I CA -3.133 58.167 61.300 0.001 0.000 1.038 219 I CB 2.621 40.468 38.000 -0.255 0.000 1.238 219 I HN 0.174 nan 8.210 nan 0.000 0.420 220 P HA 0.131 nan 4.420 nan 0.000 0.269 220 P C 0.432 177.961 177.300 0.381 0.000 1.209 220 P CA -0.315 62.937 63.100 0.254 0.000 0.776 220 P CB 0.672 32.513 31.700 0.234 0.000 0.876 221 M N 2.826 122.621 119.600 0.325 0.000 2.080 221 M HA -0.148 4.341 4.480 0.015 0.000 0.260 221 M C 0.812 177.332 176.300 0.366 0.000 1.068 221 M CA 1.656 57.192 55.300 0.392 0.000 1.109 221 M CB -1.034 31.716 32.600 0.251 0.000 1.342 221 M HN 0.347 nan 8.290 nan 0.000 0.405 222 H N 0.250 119.438 119.070 0.196 0.000 2.929 222 H HA 0.267 4.832 4.556 0.016 0.000 0.317 222 H C 0.725 176.095 175.328 0.070 0.000 1.031 222 H CA 0.661 56.788 56.048 0.133 0.000 1.466 222 H CB 0.475 30.296 29.762 0.099 0.000 1.482 222 H HN 0.591 nan 8.280 nan 0.000 0.561 223 S N 2.187 117.638 115.700 -0.415 0.000 2.512 223 S HA -0.304 4.176 4.470 0.015 0.000 0.252 223 S C 1.473 175.992 174.600 -0.136 0.000 1.147 223 S CA 0.834 58.805 58.200 -0.382 0.000 2.484 223 S CB -1.775 60.922 63.200 -0.839 0.000 0.785 223 S HN 0.724 nan 8.310 nan 0.000 0.482 224 Y N 1.079 121.311 120.300 -0.113 0.000 1.993 224 Y HA -0.197 4.362 4.550 0.015 0.000 0.267 224 Y C 2.252 177.924 175.900 -0.381 0.000 1.155 224 Y CA 2.519 60.436 58.100 -0.306 0.000 1.105 224 Y CB -0.510 37.644 38.460 -0.510 0.000 0.960 224 Y HN 0.461 nan 8.280 nan 0.000 0.486 225 F N -1.695 118.378 119.950 0.206 0.000 2.512 225 F HA -0.070 4.466 4.527 0.015 0.000 0.296 225 F C 2.044 177.893 175.800 0.081 0.000 1.110 225 F CA 0.087 58.156 58.000 0.116 0.000 1.446 225 F CB -0.177 38.875 39.000 0.087 0.000 1.092 225 F HN 0.050 nan 8.300 nan 0.000 0.554 226 I N -0.617 120.073 120.570 0.201 0.000 2.252 226 I HA -0.261 3.918 4.170 0.015 0.000 0.245 226 I C 2.089 178.126 176.117 -0.133 0.000 1.102 226 I CA 1.808 63.131 61.300 0.038 0.000 1.385 226 I CB -1.140 36.899 38.000 0.064 0.000 1.064 226 I HN 0.097 nan 8.210 nan 0.000 0.414 227 F N 0.931 120.889 119.950 0.014 0.000 2.367 227 F HA -0.051 4.484 4.527 0.015 0.000 0.298 227 F C 2.511 178.326 175.800 0.025 0.000 1.094 227 F CA 0.882 58.884 58.000 0.003 0.000 1.409 227 F CB -0.325 38.655 39.000 -0.034 0.000 1.064 227 F HN -0.016 nan 8.300 nan 0.000 0.528 228 K N 0.360 120.847 120.400 0.145 0.000 2.103 228 K HA -0.147 4.182 4.320 0.015 0.000 0.204 228 K C 1.464 178.160 176.600 0.161 0.000 1.052 228 K CA 1.570 57.927 56.287 0.117 0.000 0.945 228 K CB -0.076 32.407 32.500 -0.028 0.000 0.722 228 K HN 0.039 nan 8.250 nan 0.000 0.443 229 D N 0.884 121.355 120.400 0.119 0.000 2.178 229 D HA -0.151 4.498 4.640 0.015 0.000 0.202 229 D C 1.763 178.053 176.300 -0.016 0.000 0.974 229 D CA 0.586 54.632 54.000 0.078 0.000 0.841 229 D CB -0.046 40.780 40.800 0.044 0.000 0.953 229 D HN 0.119 nan 8.370 nan 0.000 0.478 230 L N 0.532 121.701 121.223 -0.089 0.000 2.083 230 L HA -0.140 4.209 4.340 0.015 0.000 0.209 230 L C 2.234 179.010 176.870 -0.157 0.000 1.083 230 L CA 1.122 55.805 54.840 -0.263 0.000 0.752 230 L CB -0.423 41.472 42.059 -0.273 0.000 0.899 230 L HN -0.122 nan 8.230 nan 0.000 0.433 231 V N -0.424 119.547 119.914 0.095 0.000 2.287 231 V HA -0.353 3.776 4.120 0.015 0.000 0.248 231 V C 2.585 178.781 176.094 0.170 0.000 1.053 231 V CA 2.361 64.784 62.300 0.205 0.000 1.027 231 V CB -1.374 30.620 31.823 0.285 0.000 0.646 231 V HN 0.734 nan 8.190 nan 0.000 0.447 232 T N -2.582 112.067 114.554 0.158 0.000 2.951 232 T HA -0.074 4.286 4.350 0.015 0.000 0.268 232 T C 1.814 176.593 174.700 0.132 0.000 1.073 232 T CA 1.194 63.382 62.100 0.146 0.000 1.134 232 T CB -0.245 68.724 68.868 0.168 0.000 0.884 232 T HN 0.220 nan 8.240 nan 0.000 0.479 233 V N 0.778 120.691 119.914 -0.001 0.000 2.295 233 V HA -0.084 4.045 4.120 0.015 0.000 0.246 233 V C 2.301 178.462 176.094 0.112 0.000 1.049 233 V CA 1.728 63.990 62.300 -0.064 0.000 1.024 233 V CB -0.812 30.825 31.823 -0.309 0.000 0.648 233 V HN 0.519 nan 8.190 nan 0.000 0.447 234 F N -1.143 118.892 119.950 0.143 0.000 2.206 234 F HA -0.137 4.399 4.527 0.014 0.000 0.298 234 F C 2.190 178.083 175.800 0.154 0.000 1.090 234 F CA 0.853 58.934 58.000 0.135 0.000 1.323 234 F CB -0.211 38.848 39.000 0.099 0.000 1.028 234 F HN 0.173 nan 8.300 nan 0.000 0.492 235 L N -0.023 121.401 121.223 0.335 0.000 2.056 235 L HA -0.206 4.143 4.340 0.015 0.000 0.207 235 L C 2.136 179.179 176.870 0.289 0.000 1.078 235 L CA 1.632 56.622 54.840 0.250 0.000 0.749 235 L CB -1.105 41.059 42.059 0.175 0.000 0.901 235 L HN 0.168 nan 8.230 nan 0.000 0.433 236 F N -0.260 119.798 119.950 0.180 0.000 2.095 236 F HA -0.270 4.265 4.527 0.015 0.000 0.298 236 F C 2.261 178.191 175.800 0.216 0.000 1.104 236 F CA 2.079 60.210 58.000 0.219 0.000 1.232 236 F CB -0.183 38.914 39.000 0.162 0.000 0.987 236 F HN 0.073 nan 8.300 nan 0.000 0.475 237 M N -0.144 119.678 119.600 0.370 0.000 2.159 237 M HA -0.202 4.287 4.480 0.015 0.000 0.263 237 M C 2.347 178.720 176.300 0.122 0.000 1.063 237 M CA 1.373 56.804 55.300 0.218 0.000 1.110 237 M CB -0.570 32.221 32.600 0.319 0.000 1.374 237 M HN 0.348 nan 8.290 nan 0.000 0.411 238 L N 0.556 121.882 121.223 0.171 0.000 2.017 238 L HA -0.235 4.114 4.340 0.015 0.000 0.208 238 L C 2.250 179.210 176.870 0.150 0.000 1.073 238 L CA 1.721 56.648 54.840 0.144 0.000 0.745 238 L CB -0.235 41.910 42.059 0.145 0.000 0.894 238 L HN 0.299 nan 8.230 nan 0.000 0.432 239 I N -0.616 120.059 120.570 0.175 0.000 2.252 239 I HA -0.305 3.874 4.170 0.015 0.000 0.245 239 I C 2.422 178.725 176.117 0.309 0.000 1.102 239 I CA 0.705 62.178 61.300 0.289 0.000 1.385 239 I CB -0.228 37.986 38.000 0.356 0.000 1.064 239 I HN 0.291 nan 8.210 nan 0.000 0.414 240 L N 1.366 122.536 121.223 -0.087 0.000 2.046 240 L HA -0.122 4.227 4.340 0.015 0.000 0.208 240 L C 2.545 179.336 176.870 -0.132 0.000 1.077 240 L CA 2.079 56.557 54.840 -0.604 0.000 0.747 240 L CB -0.832 40.646 42.059 -0.969 0.000 0.896 240 L HN 0.181 nan 8.230 nan 0.000 0.432 241 A N -0.657 122.190 122.820 0.045 0.000 1.933 241 A HA -0.154 4.175 4.320 0.015 0.000 0.218 241 A C 2.271 180.036 177.584 0.302 0.000 1.175 241 A CA 1.810 53.994 52.037 0.245 0.000 0.628 241 A CB -0.822 18.323 19.000 0.243 0.000 0.814 241 A HN 0.504 nan 8.150 nan 0.000 0.444 242 L N -2.147 119.230 121.223 0.256 0.000 2.042 242 L HA -0.195 4.155 4.340 0.015 0.000 0.210 242 L C 2.492 179.468 176.870 0.176 0.000 1.076 242 L CA 1.479 56.479 54.840 0.267 0.000 0.749 242 L CB -0.527 41.630 42.059 0.164 0.000 0.893 242 L HN 0.407 nan 8.230 nan 0.000 0.432 243 F N -1.008 119.006 119.950 0.107 0.000 2.128 243 F HA -0.170 4.365 4.527 0.014 0.000 0.295 243 F C 2.393 178.153 175.800 -0.065 0.000 1.100 243 F CA 1.190 59.221 58.000 0.051 0.000 1.260 243 F CB -0.646 38.400 39.000 0.077 0.000 1.009 243 F HN -0.267 nan 8.300 nan 0.000 0.476 244 V N -0.669 119.276 119.914 0.052 0.000 2.332 244 V HA -0.312 3.817 4.120 0.015 0.000 0.248 244 V C 1.927 177.807 176.094 -0.356 0.000 1.055 244 V CA 1.980 64.156 62.300 -0.206 0.000 1.038 244 V CB -0.679 30.931 31.823 -0.354 0.000 0.651 244 V HN 0.241 nan 8.190 nan 0.000 0.450 245 F N -2.581 117.306 119.950 -0.105 0.000 2.582 245 F HA 0.145 4.681 4.527 0.015 0.000 0.290 245 F C 1.909 177.477 175.800 -0.386 0.000 1.115 245 F CA 0.647 58.489 58.000 -0.263 0.000 1.445 245 F CB -0.088 38.641 39.000 -0.452 0.000 1.126 245 F HN 0.090 nan 8.300 nan 0.000 0.574 246 Y N -2.723 117.648 120.300 0.118 0.000 2.498 246 Y HA 0.249 4.809 4.550 0.016 0.000 0.259 246 Y C 1.125 176.988 175.900 -0.063 0.000 1.086 246 Y CA 0.051 58.160 58.100 0.017 0.000 1.287 246 Y CB 0.787 39.240 38.460 -0.011 0.000 1.146 246 Y HN -0.197 nan 8.280 nan 0.000 0.523 247 S N 0.603 116.322 115.700 0.031 0.000 2.606 247 S HA 0.187 4.667 4.470 0.015 0.000 0.156 247 S C -2.206 172.395 174.600 0.001 0.000 1.308 247 S CA -0.922 57.264 58.200 -0.025 0.000 1.228 247 S CB 0.244 63.367 63.200 -0.128 0.000 1.568 247 S HN -0.015 nan 8.310 nan 0.000 0.397 248 P HA 0.004 nan 4.420 nan 0.000 0.225 248 P C 0.448 177.631 177.300 -0.196 0.000 1.148 248 P CA 0.888 63.747 63.100 -0.401 0.000 0.779 248 P CB 0.101 31.010 31.700 -1.319 0.000 0.780 249 N N -1.463 117.222 118.700 -0.025 0.000 2.184 249 N HA 0.045 4.794 4.740 0.015 0.000 0.206 249 N C 1.212 176.833 175.510 0.184 0.000 1.151 249 N CA 0.238 53.379 53.050 0.153 0.000 0.878 249 N CB -0.015 38.615 38.487 0.237 0.000 1.014 249 N HN 0.029 nan 8.380 nan 0.000 0.512 250 T N 1.392 116.053 114.554 0.179 0.000 2.720 250 T HA -0.011 4.348 4.350 0.015 0.000 0.268 250 T C 1.850 176.666 174.700 0.194 0.000 1.037 250 T CA 0.877 63.088 62.100 0.184 0.000 1.144 250 T CB 0.017 69.016 68.868 0.217 0.000 0.864 250 T HN 0.203 nan 8.240 nan 0.000 0.444 251 L N 0.313 121.683 121.223 0.244 0.000 2.599 251 L HA 0.264 4.613 4.340 0.015 0.000 0.230 251 L C 1.516 178.562 176.870 0.293 0.000 1.141 251 L CA -0.374 54.606 54.840 0.233 0.000 0.877 251 L CB -0.375 41.839 42.059 0.259 0.000 1.009 251 L HN 0.197 nan 8.230 nan 0.000 0.447 252 G N -2.054 106.902 108.800 0.260 0.000 2.795 252 G HA2 0.302 4.271 3.960 0.015 0.000 0.267 252 G HA3 0.302 4.271 3.960 0.015 0.000 0.267 252 G C -1.463 173.593 174.900 0.260 0.000 1.362 252 G CA -0.391 44.876 45.100 0.277 0.000 1.048 252 G HN 0.169 nan 8.290 nan 0.000 0.547 253 H N -0.498 118.694 119.070 0.203 0.000 2.547 253 H HA 0.386 4.951 4.556 0.016 0.000 0.342 253 H C -1.621 173.829 175.328 0.204 0.000 1.048 253 H CA -1.836 54.320 56.048 0.180 0.000 1.204 253 H CB 2.778 32.642 29.762 0.169 0.000 1.493 253 H HN 0.140 nan 8.280 nan 0.000 0.511 254 P HA -0.170 nan 4.420 nan 0.000 0.217 254 P C 0.704 178.260 177.300 0.427 0.000 1.148 254 P CA 1.050 64.425 63.100 0.459 0.000 0.828 254 P CB 0.331 32.217 31.700 0.309 0.000 0.783 255 D N -1.425 119.233 120.400 0.430 0.000 2.263 255 D HA -0.126 4.524 4.640 0.015 0.000 0.208 255 D C 1.428 177.764 176.300 0.059 0.000 0.971 255 D CA 0.903 54.974 54.000 0.118 0.000 0.867 255 D CB -0.871 39.823 40.800 -0.178 0.000 0.929 255 D HN 0.104 nan 8.370 nan 0.000 0.492 256 N N -0.737 117.998 118.700 0.058 0.000 2.521 256 N HA -0.062 4.687 4.740 0.015 0.000 0.188 256 N C 0.199 175.723 175.510 0.023 0.000 1.146 256 N CA 0.207 53.233 53.050 -0.040 0.000 0.893 256 N CB -0.118 38.277 38.487 -0.154 0.000 0.975 256 N HN 0.291 nan 8.380 nan 0.000 0.451 257 Y N -0.644 119.805 120.300 0.248 0.000 2.524 257 Y HA 0.358 4.917 4.550 0.015 0.000 0.266 257 Y C -0.050 176.035 175.900 0.308 0.000 1.180 257 Y CA -0.213 58.102 58.100 0.358 0.000 1.244 257 Y CB 0.512 39.117 38.460 0.242 0.000 1.125 257 Y HN -0.075 nan 8.280 nan 0.000 0.524 258 I N 1.370 122.061 120.570 0.201 0.000 2.406 258 I HA 0.317 4.496 4.170 0.015 0.000 0.290 258 I C -2.564 173.320 176.117 -0.389 0.000 0.999 258 I CA -2.583 58.663 61.300 -0.090 0.000 1.124 258 I CB 1.853 39.840 38.000 -0.022 0.000 1.289 258 I HN -0.213 nan 8.210 nan 0.000 0.441 259 P HA -0.011 nan 4.420 nan 0.000 0.266 259 P C 0.237 177.260 177.300 -0.461 0.000 1.195 259 P CA -0.006 62.593 63.100 -0.835 0.000 0.768 259 P CB 0.489 31.754 31.700 -0.725 0.000 0.838 260 G N 2.336 110.782 108.800 -0.590 0.000 2.321 260 G HA2 0.063 4.032 3.960 0.015 0.000 0.237 260 G HA3 0.063 4.032 3.960 0.015 0.000 0.237 260 G C -0.115 174.531 174.900 -0.423 0.000 1.282 260 G CA 0.129 44.792 45.100 -0.727 0.000 0.886 260 G HN 0.515 nan 8.290 nan 0.000 0.528 261 N N 2.504 120.994 118.700 -0.350 0.000 2.540 261 N HA 0.353 5.102 4.740 0.015 0.000 0.275 261 N C -2.004 173.374 175.510 -0.220 0.000 1.053 261 N CA -2.304 50.629 53.050 -0.196 0.000 0.876 261 N CB 2.456 40.919 38.487 -0.040 0.000 1.284 261 N HN 0.008 nan 8.380 nan 0.000 0.518 262 P HA 0.013 nan 4.420 nan 0.000 0.228 262 P C 0.831 178.255 177.300 0.206 0.000 1.151 262 P CA 0.954 63.877 63.100 -0.295 0.000 0.770 262 P CB 0.389 31.962 31.700 -0.211 0.000 0.786 263 L N -2.789 118.532 121.223 0.163 0.000 2.590 263 L HA 0.157 4.507 4.340 0.015 0.000 0.227 263 L C 0.280 177.229 176.870 0.131 0.000 1.099 263 L CA 0.085 55.014 54.840 0.148 0.000 0.872 263 L CB 0.356 42.451 42.059 0.059 0.000 1.088 263 L HN -0.278 nan 8.230 nan 0.000 0.479 264 V N -0.321 119.707 119.914 0.189 0.000 2.525 264 V HA 0.276 4.405 4.120 0.015 0.000 0.299 264 V C -0.340 175.696 176.094 -0.096 0.000 1.034 264 V CA -0.394 61.923 62.300 0.029 0.000 0.863 264 V CB 1.858 33.697 31.823 0.026 0.000 0.999 264 V HN -0.009 nan 8.190 nan 0.000 0.423 265 T N 6.923 121.154 114.554 -0.539 0.000 2.743 265 T HA 0.441 4.800 4.350 0.015 0.000 0.292 265 T C -2.416 172.056 174.700 -0.380 0.000 0.972 265 T CA -1.002 60.517 62.100 -0.970 0.000 0.967 265 T CB 1.325 69.462 68.868 -1.217 0.000 0.926 265 T HN 0.430 nan 8.240 nan 0.000 0.459 266 P HA 0.234 nan 4.420 nan 0.000 0.268 266 P C 0.547 177.819 177.300 -0.046 0.000 1.205 266 P CA -0.319 62.740 63.100 -0.068 0.000 0.771 266 P CB 0.524 32.223 31.700 -0.001 0.000 0.858 267 A N 2.424 125.245 122.820 0.002 0.000 2.019 267 A HA -0.132 4.197 4.320 0.015 0.000 0.219 267 A C 1.797 179.448 177.584 0.112 0.000 1.164 267 A CA 1.772 53.839 52.037 0.050 0.000 0.644 267 A CB -1.203 17.834 19.000 0.060 0.000 0.805 267 A HN 0.587 nan 8.150 nan 0.000 0.449 268 S N -0.636 115.136 115.700 0.119 0.000 2.650 268 S HA 0.206 4.685 4.470 0.015 0.000 0.219 268 S C 0.583 175.318 174.600 0.224 0.000 0.960 268 S CA -0.322 57.985 58.200 0.179 0.000 0.925 268 S CB -0.779 62.553 63.200 0.220 0.000 0.775 268 S HN 0.530 nan 8.310 nan 0.000 0.525 269 I N 2.456 123.094 120.570 0.113 0.000 2.741 269 I HA 0.122 4.301 4.170 0.015 0.000 0.288 269 I C -1.131 175.048 176.117 0.103 0.000 1.192 269 I CA 0.280 61.624 61.300 0.074 0.000 1.426 269 I CB 0.418 38.427 38.000 0.015 0.000 1.367 269 I HN 0.048 nan 8.210 nan 0.000 0.563 270 V N 7.522 127.518 119.914 0.137 0.000 2.851 270 V HA 0.386 4.516 4.120 0.015 0.000 0.307 270 V C -2.280 173.766 176.094 -0.081 0.000 1.129 270 V CA -1.209 61.096 62.300 0.007 0.000 0.932 270 V CB 1.781 33.640 31.823 0.060 0.000 1.024 270 V HN 0.682 nan 8.190 nan 0.000 0.426 271 P HA 0.295 nan 4.420 nan 0.000 0.272 271 P C -0.583 176.511 177.300 -0.343 0.000 1.240 271 P CA -0.463 62.404 63.100 -0.388 0.000 0.791 271 P CB 0.474 31.800 31.700 -0.624 0.000 0.978 272 E N 0.858 120.745 120.200 -0.521 0.000 2.442 272 E HA -0.087 4.273 4.350 0.015 0.000 0.262 272 E C 1.156 177.317 176.600 -0.732 0.000 1.004 272 E CA 0.092 56.047 56.400 -0.741 0.000 0.928 272 E CB -0.069 28.876 29.700 -1.258 0.000 0.937 272 E HN 0.551 nan 8.360 nan 0.000 0.446 273 W N 4.184 125.174 121.300 -0.517 0.000 2.305 273 W HA -0.357 4.313 4.660 0.016 0.000 0.308 273 W C 1.053 177.420 176.519 -0.253 0.000 1.226 273 W CA 1.438 58.598 57.345 -0.308 0.000 1.253 273 W CB -0.983 28.399 29.460 -0.130 0.000 1.146 273 W HN 0.760 nan 8.180 nan 0.000 0.507 274 Y N 0.126 119.824 120.300 -1.003 0.000 2.574 274 Y HA 0.155 4.714 4.550 0.015 0.000 0.294 274 Y C 2.161 177.900 175.900 -0.270 0.000 1.142 274 Y CA 0.788 58.407 58.100 -0.801 0.000 1.314 274 Y CB -1.417 36.200 38.460 -1.406 0.000 0.991 274 Y HN -0.054 nan 8.280 nan 0.000 0.555 275 L N -0.349 120.651 121.223 -0.373 0.000 2.590 275 L HA 0.124 4.474 4.340 0.015 0.000 0.227 275 L C 1.929 178.773 176.870 -0.044 0.000 1.099 275 L CA -0.021 54.763 54.840 -0.092 0.000 0.872 275 L CB -0.159 41.739 42.059 -0.268 0.000 1.088 275 L HN 0.250 nan 8.230 nan 0.000 0.479 276 L N 0.714 121.851 121.223 -0.143 0.000 2.043 276 L HA -0.185 4.164 4.340 0.015 0.000 0.212 276 L C -0.208 176.558 176.870 -0.173 0.000 1.075 276 L CA 1.788 56.568 54.840 -0.099 0.000 0.752 276 L CB -1.737 40.266 42.059 -0.094 0.000 0.891 276 L HN 0.248 nan 8.230 nan 0.000 0.432 277 P HA -0.161 nan 4.420 nan 0.000 0.217 277 P C 1.462 178.395 177.300 -0.612 0.000 1.150 277 P CA 1.512 64.147 63.100 -0.774 0.000 0.832 277 P CB -0.022 30.709 31.700 -1.615 0.000 0.787 278 F N -2.767 117.074 119.950 -0.181 0.000 2.206 278 F HA -0.121 4.416 4.527 0.016 0.000 0.298 278 F C 2.471 178.223 175.800 -0.080 0.000 1.090 278 F CA 0.779 58.699 58.000 -0.135 0.000 1.323 278 F CB -1.235 37.701 39.000 -0.107 0.000 1.028 278 F HN -0.112 nan 8.300 nan 0.000 0.492 279 Y N 1.274 121.549 120.300 -0.043 0.000 2.181 279 Y HA -0.189 4.370 4.550 0.015 0.000 0.288 279 Y C 2.320 178.168 175.900 -0.086 0.000 1.146 279 Y CA 0.945 59.003 58.100 -0.071 0.000 1.164 279 Y CB -0.758 37.648 38.460 -0.090 0.000 0.982 279 Y HN -0.016 nan 8.280 nan 0.000 0.515 280 A N 0.469 123.212 122.820 -0.128 0.000 1.933 280 A HA -0.146 4.183 4.320 0.015 0.000 0.218 280 A C 2.340 179.820 177.584 -0.173 0.000 1.175 280 A CA 1.860 53.763 52.037 -0.224 0.000 0.628 280 A CB -1.100 17.788 19.000 -0.187 0.000 0.814 280 A HN 0.573 nan 8.150 nan 0.000 0.444 281 I N -0.746 119.744 120.570 -0.134 0.000 2.226 281 I HA -0.248 3.931 4.170 0.015 0.000 0.245 281 I C 2.520 178.622 176.117 -0.025 0.000 1.100 281 I CA 1.475 62.743 61.300 -0.054 0.000 1.374 281 I CB -0.288 37.685 38.000 -0.044 0.000 1.057 281 I HN 0.446 nan 8.210 nan 0.000 0.413 282 L N 0.751 121.943 121.223 -0.051 0.000 2.017 282 L HA -0.221 4.129 4.340 0.015 0.000 0.208 282 L C 2.723 179.536 176.870 -0.096 0.000 1.073 282 L CA 1.629 56.438 54.840 -0.052 0.000 0.745 282 L CB -0.302 41.728 42.059 -0.047 0.000 0.894 282 L HN 0.060 nan 8.230 nan 0.000 0.432 283 R N -0.875 119.504 120.500 -0.201 0.000 2.193 283 R HA -0.104 4.245 4.340 0.015 0.000 0.229 283 R C 2.208 178.441 176.300 -0.112 0.000 1.110 283 R CA 1.270 57.242 56.100 -0.214 0.000 0.988 283 R CB -0.124 29.942 30.300 -0.389 0.000 0.871 283 R HN 0.387 nan 8.270 nan 0.000 0.458 284 S N 0.060 115.714 115.700 -0.077 0.000 2.474 284 S HA 0.017 4.497 4.470 0.015 0.000 0.235 284 S C 0.571 175.169 174.600 -0.004 0.000 0.997 284 S CA 0.550 58.736 58.200 -0.023 0.000 0.949 284 S CB 0.131 63.337 63.200 0.011 0.000 0.766 284 S HN 0.119 nan 8.310 nan 0.000 0.517 285 I N 3.115 123.679 120.570 -0.010 0.000 2.312 285 I HA 0.252 4.431 4.170 0.015 0.000 0.290 285 I C -2.093 174.018 176.117 -0.010 0.000 1.008 285 I CA -2.763 58.535 61.300 -0.002 0.000 1.226 285 I CB 0.744 38.745 38.000 0.003 0.000 1.371 285 I HN -0.089 nan 8.210 nan 0.000 0.468 286 P HA 0.136 nan 4.420 nan 0.000 0.254 286 P C -0.495 176.803 177.300 -0.005 0.000 1.631 286 P CA 0.289 63.385 63.100 -0.007 0.000 0.861 286 P CB 0.070 31.767 31.700 -0.005 0.000 1.663 287 D N -0.553 119.844 120.400 -0.005 0.000 2.934 287 D HA 0.139 4.788 4.640 0.015 0.000 0.230 287 D C 1.033 177.331 176.300 -0.003 0.000 1.204 287 D CA -0.727 53.270 54.000 -0.005 0.000 0.873 287 D CB 2.028 42.824 40.800 -0.007 0.000 1.645 287 D HN -0.292 nan 8.370 nan 0.000 0.502 288 K N 2.646 123.045 120.400 -0.001 0.000 1.978 288 K HA -0.159 4.170 4.320 0.015 0.000 0.214 288 K C 1.737 178.336 176.600 -0.001 0.000 1.049 288 K CA 1.358 57.646 56.287 0.002 0.000 0.939 288 K CB -0.201 32.303 32.500 0.005 0.000 0.721 288 K HN 0.437 nan 8.250 nan 0.000 0.441 289 L N 1.565 122.783 121.223 -0.010 0.000 1.989 289 L HA -0.140 4.209 4.340 0.015 0.000 0.211 289 L C 2.105 178.973 176.870 -0.004 0.000 1.071 289 L CA 1.631 56.463 54.840 -0.014 0.000 0.749 289 L CB -0.464 41.578 42.059 -0.029 0.000 0.890 289 L HN 0.318 nan 8.230 nan 0.000 0.431 290 L N -0.706 120.514 121.223 -0.005 0.000 2.131 290 L HA -0.113 4.236 4.340 0.015 0.000 0.210 290 L C 2.488 179.364 176.870 0.010 0.000 1.092 290 L CA 1.039 55.878 54.840 -0.001 0.000 0.759 290 L CB -1.336 40.718 42.059 -0.009 0.000 0.903 290 L HN 0.501 nan 8.230 nan 0.000 0.435 291 G N -0.382 108.424 108.800 0.010 0.000 2.402 291 G HA2 -0.169 3.800 3.960 0.015 0.000 0.216 291 G HA3 -0.169 3.800 3.960 0.015 0.000 0.216 291 G C 1.589 176.508 174.900 0.032 0.000 1.162 291 G CA 0.790 45.898 45.100 0.013 0.000 0.777 291 G HN 0.173 nan 8.290 nan 0.000 0.539 292 V N 1.131 121.068 119.914 0.039 0.000 2.307 292 V HA -0.124 4.005 4.120 0.015 0.000 0.245 292 V C 2.772 178.970 176.094 0.174 0.000 1.045 292 V CA 1.392 63.742 62.300 0.084 0.000 1.024 292 V CB -0.390 31.467 31.823 0.056 0.000 0.651 292 V HN 0.370 nan 8.190 nan 0.000 0.449 293 I N 0.106 120.741 120.570 0.109 0.000 2.163 293 I HA -0.263 3.916 4.170 0.015 0.000 0.243 293 I C 2.568 178.773 176.117 0.147 0.000 1.085 293 I CA 2.021 63.390 61.300 0.115 0.000 1.347 293 I CB -0.647 37.378 38.000 0.041 0.000 1.044 293 I HN 0.334 nan 8.210 nan 0.000 0.408 294 T N 0.705 115.317 114.554 0.098 0.000 2.746 294 T HA -0.255 4.104 4.350 0.015 0.000 0.267 294 T C 1.859 176.709 174.700 0.251 0.000 1.039 294 T CA 1.580 63.750 62.100 0.117 0.000 1.142 294 T CB -0.249 68.650 68.868 0.052 0.000 0.866 294 T HN 0.356 nan 8.240 nan 0.000 0.444 295 M N -0.049 119.642 119.600 0.153 0.000 2.117 295 M HA -0.061 4.428 4.480 0.015 0.000 0.262 295 M C 1.709 178.025 176.300 0.027 0.000 1.065 295 M CA 1.787 57.133 55.300 0.076 0.000 1.114 295 M CB -0.259 32.296 32.600 -0.075 0.000 1.361 295 M HN 0.220 nan 8.290 nan 0.000 0.408 296 F N 0.259 120.245 119.950 0.060 0.000 2.234 296 F HA -0.057 4.480 4.527 0.016 0.000 0.299 296 F C 2.539 178.405 175.800 0.110 0.000 1.087 296 F CA 1.193 59.211 58.000 0.029 0.000 1.340 296 F CB -0.543 38.443 39.000 -0.022 0.000 1.031 296 F HN 0.254 nan 8.300 nan 0.000 0.500 297 A N -0.055 122.978 122.820 0.354 0.000 2.019 297 A HA -0.065 4.264 4.320 0.015 0.000 0.219 297 A C 2.345 180.228 177.584 0.499 0.000 1.164 297 A CA 1.422 53.685 52.037 0.378 0.000 0.644 297 A CB -1.097 18.100 19.000 0.327 0.000 0.805 297 A HN 0.300 nan 8.150 nan 0.000 0.449 298 A N -0.239 122.871 122.820 0.484 0.000 2.019 298 A HA -0.034 4.295 4.320 0.015 0.000 0.219 298 A C 2.050 179.843 177.584 0.349 0.000 1.164 298 A CA 1.496 53.705 52.037 0.285 0.000 0.644 298 A CB -0.443 18.631 19.000 0.122 0.000 0.805 298 A HN 0.522 nan 8.150 nan 0.000 0.449 299 I N -0.859 119.872 120.570 0.268 0.000 2.429 299 I HA -0.106 4.073 4.170 0.015 0.000 0.247 299 I C 2.092 178.305 176.117 0.160 0.000 1.099 299 I CA 0.634 62.074 61.300 0.233 0.000 1.422 299 I CB -0.235 37.833 38.000 0.114 0.000 1.112 299 I HN 0.221 nan 8.210 nan 0.000 0.430 300 L N 0.136 121.457 121.223 0.164 0.000 2.265 300 L HA -0.152 4.197 4.340 0.015 0.000 0.215 300 L C 2.532 179.444 176.870 0.069 0.000 1.117 300 L CA 0.549 55.462 54.840 0.121 0.000 0.782 300 L CB -0.491 41.651 42.059 0.138 0.000 0.914 300 L HN 0.155 nan 8.230 nan 0.000 0.441 301 V N 0.118 120.057 119.914 0.042 0.000 2.720 301 V HA -0.237 3.893 4.120 0.015 0.000 0.256 301 V C 2.310 178.180 176.094 -0.373 0.000 1.082 301 V CA 1.177 63.406 62.300 -0.117 0.000 1.101 301 V CB -0.044 31.720 31.823 -0.099 0.000 0.693 301 V HN 0.274 nan 8.190 nan 0.000 0.479 302 L N -0.441 120.606 121.223 -0.294 0.000 2.187 302 L HA -0.132 4.218 4.340 0.015 0.000 0.213 302 L C 2.170 179.168 176.870 0.214 0.000 1.100 302 L CA 1.868 56.634 54.840 -0.122 0.000 0.765 302 L CB -0.851 41.218 42.059 0.016 0.000 0.904 302 L HN 0.311 nan 8.230 nan 0.000 0.437 303 L N -1.022 120.299 121.223 0.163 0.000 2.362 303 L HA -0.098 4.251 4.340 0.015 0.000 0.219 303 L C 2.163 179.204 176.870 0.284 0.000 1.134 303 L CA 0.505 55.510 54.840 0.274 0.000 0.807 303 L CB -0.566 41.608 42.059 0.191 0.000 0.927 303 L HN 0.293 nan 8.230 nan 0.000 0.447 304 V N -4.178 115.832 119.914 0.161 0.000 3.406 304 V HA -0.044 4.085 4.120 0.015 0.000 0.263 304 V C 2.157 178.355 176.094 0.174 0.000 1.172 304 V CA 0.420 62.852 62.300 0.220 0.000 1.140 304 V CB -0.128 31.760 31.823 0.108 0.000 0.784 304 V HN 0.208 nan 8.190 nan 0.000 0.467 305 L N 1.322 122.528 121.223 -0.029 0.000 2.079 305 L HA 0.037 4.386 4.340 0.015 0.000 0.210 305 L C -0.048 176.635 176.870 -0.312 0.000 1.081 305 L CA 2.348 56.987 54.840 -0.335 0.000 0.752 305 L CB -1.676 39.882 42.059 -0.835 0.000 0.896 305 L HN 0.321 nan 8.230 nan 0.000 0.433 306 P HA -0.116 nan 4.420 nan 0.000 0.222 306 P C 1.172 178.202 177.300 -0.450 0.000 1.147 306 P CA 1.430 64.359 63.100 -0.286 0.000 0.790 306 P CB -0.021 31.359 31.700 -0.534 0.000 0.780 307 F N -1.325 118.621 119.950 -0.007 0.000 2.446 307 F HA 0.022 4.558 4.527 0.016 0.000 0.292 307 F C 2.242 178.026 175.800 -0.028 0.000 1.096 307 F CA 1.248 59.242 58.000 -0.010 0.000 1.438 307 F CB -1.451 37.548 39.000 -0.001 0.000 1.107 307 F HN -0.098 nan 8.300 nan 0.000 0.546 308 T N -3.332 111.283 114.554 0.100 0.000 3.067 308 T HA -0.033 4.326 4.350 0.015 0.000 0.257 308 T C 0.608 175.278 174.700 -0.050 0.000 1.105 308 T CA 0.148 62.257 62.100 0.015 0.000 1.104 308 T CB -0.354 68.505 68.868 -0.014 0.000 0.925 308 T HN -0.039 nan 8.240 nan 0.000 0.498 309 D N 1.701 122.068 120.400 -0.055 0.000 2.374 309 D HA 0.145 4.794 4.640 0.015 0.000 0.240 309 D C 0.942 177.223 176.300 -0.031 0.000 1.229 309 D CA -0.474 53.498 54.000 -0.047 0.000 0.895 309 D CB 0.628 41.460 40.800 0.053 0.000 1.046 309 D HN 0.040 nan 8.370 nan 0.000 0.498 310 R N 2.071 122.550 120.500 -0.036 0.000 2.310 310 R HA 0.047 4.396 4.340 0.015 0.000 0.202 310 R C 0.812 177.102 176.300 -0.016 0.000 0.933 310 R CA -0.122 55.964 56.100 -0.023 0.000 1.054 310 R CB -0.466 29.821 30.300 -0.021 0.000 0.985 310 R HN 0.298 nan 8.270 nan 0.000 0.489 311 S N 0.272 115.963 115.700 -0.015 0.000 2.563 311 S HA 0.015 4.494 4.470 0.015 0.000 0.284 311 S C 1.322 175.916 174.600 -0.011 0.000 1.331 311 S CA -0.242 57.962 58.200 0.006 0.000 1.047 311 S CB 1.100 64.310 63.200 0.017 0.000 0.859 311 S HN 0.011 nan 8.310 nan 0.000 0.514 312 V N 4.433 124.350 119.914 0.005 0.000 3.406 312 V HA 0.178 4.307 4.120 0.015 0.000 0.263 312 V C 0.520 176.586 176.094 -0.047 0.000 1.172 312 V CA 0.998 63.285 62.300 -0.022 0.000 1.140 312 V CB 0.506 32.324 31.823 -0.009 0.000 0.784 312 V HN 0.708 nan 8.190 nan 0.000 0.467 313 V N -0.127 119.764 119.914 -0.038 0.000 2.715 313 V HA 0.589 4.718 4.120 0.015 0.000 0.310 313 V C -0.159 175.906 176.094 -0.049 0.000 1.054 313 V CA -1.026 61.244 62.300 -0.050 0.000 0.928 313 V CB 1.768 33.550 31.823 -0.068 0.000 1.007 313 V HN 0.334 nan 8.190 nan 0.000 0.437 314 R N 3.628 124.092 120.500 -0.061 0.000 2.234 314 R HA 0.626 4.975 4.340 0.015 0.000 0.324 314 R C 0.291 176.545 176.300 -0.077 0.000 1.054 314 R CA 0.934 56.971 56.100 -0.105 0.000 0.912 314 R CB 0.384 30.615 30.300 -0.116 0.000 1.030 314 R HN 2.095 nan 8.270 nan 0.000 0.455 315 G N 3.096 111.808 108.800 -0.146 0.000 2.707 315 G HA2 -0.224 3.745 3.960 0.015 0.000 0.686 315 G HA3 -0.224 3.745 3.960 0.015 0.000 0.686 315 G C -0.371 174.371 174.900 -0.263 0.000 1.315 315 G CA -0.469 44.522 45.100 -0.183 0.000 0.832 315 G HN 0.660 nan 8.290 nan 0.000 0.573 316 N N -0.536 117.822 118.700 -0.570 0.000 2.299 316 N HA 0.070 4.820 4.740 0.015 0.000 0.187 316 N C 2.332 177.558 175.510 -0.474 0.000 1.099 316 N CA 1.126 53.782 53.050 -0.656 0.000 0.867 316 N CB 0.013 37.720 38.487 -1.300 0.000 0.974 316 N HN 0.611 nan 8.380 nan 0.000 0.477 317 T N 0.041 114.361 114.554 -0.390 0.000 2.685 317 T HA -0.138 4.221 4.350 0.015 0.000 0.268 317 T C 0.903 175.364 174.700 -0.398 0.000 1.034 317 T CA 1.314 63.191 62.100 -0.371 0.000 1.149 317 T CB -0.298 68.203 68.868 -0.613 0.000 0.860 317 T HN 0.308 nan 8.240 nan 0.000 0.449 318 F N 0.781 120.792 119.950 0.101 0.000 2.708 318 F HA 0.370 4.905 4.527 0.014 0.000 0.300 318 F C 0.432 176.374 175.800 0.237 0.000 1.118 318 F CA -0.625 57.478 58.000 0.171 0.000 1.307 318 F CB 0.272 39.375 39.000 0.171 0.000 0.986 318 F HN -0.219 nan 8.300 nan 0.000 0.522 319 K N 0.614 121.148 120.400 0.224 0.000 2.521 319 K HA 0.331 4.660 4.320 0.015 0.000 0.248 319 K C 0.663 177.322 176.600 0.098 0.000 0.978 319 K CA -0.322 56.057 56.287 0.154 0.000 0.947 319 K CB 2.394 34.956 32.500 0.104 0.000 1.165 319 K HN -0.055 nan 8.250 nan 0.000 0.445 320 V N 2.990 122.955 119.914 0.085 0.000 2.231 320 V HA -0.319 3.810 4.120 0.015 0.000 0.248 320 V C 2.002 178.179 176.094 0.138 0.000 1.054 320 V CA 1.875 64.233 62.300 0.097 0.000 1.015 320 V CB -0.426 31.423 31.823 0.042 0.000 0.638 320 V HN 0.699 nan 8.190 nan 0.000 0.444 321 L N -0.385 120.913 121.223 0.125 0.000 2.046 321 L HA -0.142 4.207 4.340 0.015 0.000 0.208 321 L C 2.618 179.724 176.870 0.394 0.000 1.077 321 L CA 1.666 56.654 54.840 0.248 0.000 0.747 321 L CB -0.701 41.494 42.059 0.227 0.000 0.896 321 L HN 0.277 nan 8.230 nan 0.000 0.432 322 S N -0.250 115.593 115.700 0.238 0.000 2.368 322 S HA -0.175 4.304 4.470 0.015 0.000 0.225 322 S C 1.972 176.691 174.600 0.199 0.000 1.030 322 S CA 1.261 59.581 58.200 0.199 0.000 0.999 322 S CB -0.102 63.113 63.200 0.026 0.000 0.844 322 S HN 0.335 nan 8.310 nan 0.000 0.459 323 K N 0.249 120.740 120.400 0.151 0.000 2.057 323 K HA -0.081 4.249 4.320 0.015 0.000 0.207 323 K C 1.848 178.705 176.600 0.429 0.000 1.049 323 K CA 1.435 57.853 56.287 0.217 0.000 0.931 323 K CB -0.312 32.346 32.500 0.263 0.000 0.714 323 K HN 0.344 nan 8.250 nan 0.000 0.440 324 F N 0.597 120.675 119.950 0.214 0.000 2.075 324 F HA -0.201 4.334 4.527 0.013 0.000 0.297 324 F C 1.708 177.532 175.800 0.041 0.000 1.113 324 F CA 1.525 59.584 58.000 0.099 0.000 1.218 324 F CB -0.205 38.704 39.000 -0.152 0.000 0.984 324 F HN -0.089 nan 8.300 nan 0.000 0.472 325 F N -1.002 119.140 119.950 0.320 0.000 2.365 325 F HA -0.123 4.415 4.527 0.018 0.000 0.300 325 F C 2.126 177.960 175.800 0.055 0.000 1.090 325 F CA 1.011 59.127 58.000 0.193 0.000 1.408 325 F CB -0.757 38.429 39.000 0.310 0.000 1.060 325 F HN 0.101 nan 8.300 nan 0.000 0.534 326 F N -0.051 119.925 119.950 0.044 0.000 2.146 326 F HA -0.197 4.338 4.527 0.014 0.000 0.298 326 F C 1.841 177.395 175.800 -0.410 0.000 1.096 326 F CA 1.568 59.405 58.000 -0.272 0.000 1.275 326 F CB -0.728 38.044 39.000 -0.380 0.000 1.008 326 F HN -0.109 nan 8.300 nan 0.000 0.480 327 F N -0.062 119.836 119.950 -0.086 0.000 2.325 327 F HA -0.153 4.386 4.527 0.020 0.000 0.299 327 F C 2.252 177.897 175.800 -0.258 0.000 1.090 327 F CA 0.303 58.162 58.000 -0.235 0.000 1.392 327 F CB -0.376 38.635 39.000 0.018 0.000 1.053 327 F HN -0.017 nan 8.300 nan 0.000 0.521 328 I N -0.608 119.873 120.570 -0.148 0.000 2.202 328 I HA -0.310 3.869 4.170 0.015 0.000 0.242 328 I C 2.403 178.417 176.117 -0.171 0.000 1.091 328 I CA 1.583 62.805 61.300 -0.130 0.000 1.368 328 I CB -1.136 36.801 38.000 -0.105 0.000 1.058 328 I HN 0.141 nan 8.210 nan 0.000 0.410 329 F N 1.534 121.170 119.950 -0.523 0.000 2.134 329 F HA -0.198 4.338 4.527 0.014 0.000 0.299 329 F C 2.454 177.875 175.800 -0.632 0.000 1.097 329 F CA 1.502 59.054 58.000 -0.746 0.000 1.264 329 F CB -0.364 37.737 39.000 -1.497 0.000 1.001 329 F HN -0.206 nan 8.300 nan 0.000 0.479 330 V N 0.173 119.650 119.914 -0.729 0.000 2.255 330 V HA -0.339 3.790 4.120 0.015 0.000 0.247 330 V C 2.258 177.995 176.094 -0.595 0.000 1.051 330 V CA 2.359 64.200 62.300 -0.766 0.000 1.018 330 V CB -0.957 30.317 31.823 -0.916 0.000 0.641 330 V HN 0.344 nan 8.190 nan 0.000 0.445 331 F N 0.189 120.017 119.950 -0.205 0.000 2.293 331 F HA -0.096 4.439 4.527 0.014 0.000 0.300 331 F C 2.422 178.123 175.800 -0.165 0.000 1.086 331 F CA 1.374 59.290 58.000 -0.139 0.000 1.375 331 F CB -0.426 38.515 39.000 -0.098 0.000 1.045 331 F HN 0.201 nan 8.300 nan 0.000 0.516 332 N N 0.432 119.069 118.700 -0.105 0.000 2.244 332 N HA -0.223 4.526 4.740 0.015 0.000 0.183 332 N C 1.971 177.374 175.510 -0.178 0.000 1.016 332 N CA 0.983 53.955 53.050 -0.130 0.000 0.866 332 N CB -0.240 38.140 38.487 -0.179 0.000 0.980 332 N HN 0.337 nan 8.380 nan 0.000 0.430 333 F N 1.289 120.941 119.950 -0.496 0.000 2.146 333 F HA -0.107 4.429 4.527 0.015 0.000 0.298 333 F C 2.250 177.849 175.800 -0.335 0.000 1.096 333 F CA 0.777 58.483 58.000 -0.491 0.000 1.275 333 F CB -0.033 38.574 39.000 -0.655 0.000 1.008 333 F HN -0.180 nan 8.300 nan 0.000 0.480 334 V N 0.760 120.581 119.914 -0.157 0.000 2.343 334 V HA -0.298 3.832 4.120 0.015 0.000 0.247 334 V C 2.380 178.381 176.094 -0.154 0.000 1.051 334 V CA 1.579 63.795 62.300 -0.140 0.000 1.036 334 V CB -0.711 31.121 31.823 0.015 0.000 0.654 334 V HN 0.413 nan 8.190 nan 0.000 0.451 335 L N -0.467 120.690 121.223 -0.110 0.000 2.046 335 L HA -0.145 4.205 4.340 0.015 0.000 0.208 335 L C 2.449 179.223 176.870 -0.160 0.000 1.077 335 L CA 2.044 56.825 54.840 -0.098 0.000 0.747 335 L CB -0.650 41.380 42.059 -0.047 0.000 0.896 335 L HN 0.272 nan 8.230 nan 0.000 0.432 336 L N 0.628 121.713 121.223 -0.230 0.000 2.042 336 L HA -0.132 4.218 4.340 0.015 0.000 0.210 336 L C 2.680 179.360 176.870 -0.316 0.000 1.076 336 L CA 2.040 56.709 54.840 -0.285 0.000 0.749 336 L CB -1.781 40.031 42.059 -0.411 0.000 0.893 336 L HN 0.322 nan 8.230 nan 0.000 0.432 337 G N -1.837 106.730 108.800 -0.388 0.000 2.402 337 G HA2 -0.333 3.637 3.960 0.015 0.000 0.216 337 G HA3 -0.333 3.637 3.960 0.015 0.000 0.216 337 G C 1.509 176.303 174.900 -0.177 0.000 1.162 337 G CA 0.819 45.739 45.100 -0.300 0.000 0.777 337 G HN 0.417 nan 8.290 nan 0.000 0.539 338 Q N 0.325 120.025 119.800 -0.166 0.000 2.079 338 Q HA -0.039 4.311 4.340 0.015 0.000 0.200 338 Q C 2.413 178.297 176.000 -0.193 0.000 0.974 338 Q CA 1.006 56.719 55.803 -0.150 0.000 0.840 338 Q CB -0.331 28.329 28.738 -0.130 0.000 0.898 338 Q HN 0.382 nan 8.270 nan 0.000 0.430 339 I N 0.060 120.515 120.570 -0.191 0.000 2.226 339 I HA -0.147 4.032 4.170 0.015 0.000 0.245 339 I C 2.150 178.169 176.117 -0.163 0.000 1.100 339 I CA 1.562 62.738 61.300 -0.207 0.000 1.374 339 I CB -1.751 36.171 38.000 -0.130 0.000 1.057 339 I HN 0.405 nan 8.210 nan 0.000 0.413 340 G N 0.603 109.340 108.800 -0.105 0.000 2.432 340 G HA2 -0.170 3.799 3.960 0.015 0.000 0.219 340 G HA3 -0.170 3.799 3.960 0.015 0.000 0.219 340 G C 1.675 176.622 174.900 0.078 0.000 1.135 340 G CA 0.789 45.916 45.100 0.046 0.000 0.767 340 G HN 0.500 nan 8.290 nan 0.000 0.550 341 A N -1.057 121.731 122.820 -0.053 0.000 2.235 341 A HA 0.349 4.678 4.320 0.015 0.000 0.208 341 A C 1.034 178.528 177.584 -0.149 0.000 1.172 341 A CA 0.232 52.218 52.037 -0.085 0.000 0.786 341 A CB -0.342 18.602 19.000 -0.094 0.000 0.804 341 A HN 0.346 nan 8.150 nan 0.000 0.479 342 C N -0.327 118.855 119.300 -0.196 0.000 2.349 342 C HA 0.502 4.971 4.460 0.015 0.000 0.361 342 C C 0.559 175.460 174.990 -0.149 0.000 1.189 342 C CA -1.010 57.864 59.018 -0.241 0.000 2.155 342 C CB 0.402 27.796 27.740 -0.578 0.000 2.336 342 C HN 0.584 nan 8.230 nan 0.000 0.540 343 H N -0.077 119.023 119.070 0.050 0.000 2.607 343 H HA 0.145 4.710 4.556 0.015 0.000 0.367 343 H C -0.272 175.131 175.328 0.125 0.000 1.181 343 H CA 0.158 56.263 56.048 0.095 0.000 1.402 343 H CB 0.692 30.516 29.762 0.103 0.000 1.474 343 H HN 0.350 nan 8.280 nan 0.000 0.596 344 V N 3.552 123.584 119.914 0.196 0.000 2.242 344 V HA 0.039 4.168 4.120 0.015 0.000 0.242 344 V C 0.293 176.467 176.094 0.134 0.000 1.240 344 V CA 0.559 62.933 62.300 0.124 0.000 1.211 344 V CB -1.188 30.671 31.823 0.059 0.000 1.338 344 V HN 0.656 nan 8.190 nan 0.000 0.499 345 E N 1.837 122.141 120.200 0.173 0.000 2.429 345 E HA 0.547 4.907 4.350 0.015 0.000 0.276 345 E C -1.201 175.384 176.600 -0.025 0.000 0.953 345 E CA -1.078 55.368 56.400 0.078 0.000 0.787 345 E CB 2.497 32.250 29.700 0.088 0.000 1.307 345 E HN 0.200 nan 8.360 nan 0.000 0.458 346 V N 2.807 122.663 119.914 -0.096 0.000 2.637 346 V HA 0.105 4.234 4.120 0.015 0.000 0.296 346 V C -1.441 174.438 176.094 -0.358 0.000 1.046 346 V CA -0.546 61.661 62.300 -0.155 0.000 1.066 346 V CB 0.586 32.347 31.823 -0.104 0.000 0.968 346 V HN 0.703 nan 8.190 nan 0.000 0.483 347 P HA 0.157 nan 4.420 nan 0.000 0.269 347 P C 0.714 177.949 177.300 -0.108 0.000 1.478 347 P CA 0.075 63.044 63.100 -0.218 0.000 1.045 347 P CB 0.156 31.758 31.700 -0.164 0.000 1.512 348 Y N -0.287 120.015 120.300 0.003 0.000 2.274 348 Y HA -0.168 4.391 4.550 0.015 0.000 0.290 348 Y C 2.512 178.406 175.900 -0.011 0.000 1.145 348 Y CA 0.175 58.273 58.100 -0.003 0.000 1.203 348 Y CB -0.678 37.784 38.460 0.003 0.000 0.984 348 Y HN -0.204 nan 8.280 nan 0.000 0.533 349 V N 0.384 120.371 119.914 0.121 0.000 2.261 349 V HA -0.318 3.811 4.120 0.015 0.000 0.246 349 V C 2.280 178.401 176.094 0.046 0.000 1.047 349 V CA 1.660 63.997 62.300 0.061 0.000 1.015 349 V CB -0.632 31.210 31.823 0.031 0.000 0.642 349 V HN 0.432 nan 8.190 nan 0.000 0.446 350 L N -1.046 120.198 121.223 0.035 0.000 2.046 350 L HA -0.214 4.135 4.340 0.015 0.000 0.208 350 L C 2.501 179.401 176.870 0.050 0.000 1.077 350 L CA 1.898 56.756 54.840 0.030 0.000 0.747 350 L CB -0.194 41.872 42.059 0.012 0.000 0.896 350 L HN 0.341 nan 8.230 nan 0.000 0.432 351 M N -0.999 118.641 119.600 0.068 0.000 2.108 351 M HA -0.180 4.309 4.480 0.015 0.000 0.261 351 M C 2.142 178.484 176.300 0.070 0.000 1.066 351 M CA 1.965 57.313 55.300 0.081 0.000 1.107 351 M CB -0.917 31.755 32.600 0.120 0.000 1.356 351 M HN 0.356 nan 8.290 nan 0.000 0.406 352 G N -0.382 108.454 108.800 0.060 0.000 2.422 352 G HA2 -0.215 3.754 3.960 0.015 0.000 0.218 352 G HA3 -0.215 3.754 3.960 0.015 0.000 0.218 352 G C 1.398 176.329 174.900 0.050 0.000 1.146 352 G CA 0.543 45.660 45.100 0.027 0.000 0.769 352 G HN 0.495 nan 8.290 nan 0.000 0.547 353 Q N -0.321 119.517 119.800 0.062 0.000 2.119 353 Q HA 0.061 4.410 4.340 0.015 0.000 0.201 353 Q C 2.567 178.655 176.000 0.146 0.000 0.972 353 Q CA 0.836 56.693 55.803 0.089 0.000 0.847 353 Q CB -0.133 28.640 28.738 0.059 0.000 0.903 353 Q HN 0.527 nan 8.270 nan 0.000 0.433 354 I N 0.382 121.029 120.570 0.127 0.000 2.286 354 I HA -0.213 3.967 4.170 0.015 0.000 0.245 354 I C 2.364 178.623 176.117 0.236 0.000 1.104 354 I CA 0.831 62.236 61.300 0.175 0.000 1.397 354 I CB -0.369 37.701 38.000 0.117 0.000 1.072 354 I HN 0.141 nan 8.210 nan 0.000 0.417 355 A N 0.307 123.221 122.820 0.156 0.000 1.972 355 A HA -0.177 4.152 4.320 0.015 0.000 0.219 355 A C 2.357 180.047 177.584 0.176 0.000 1.169 355 A CA 2.245 54.360 52.037 0.130 0.000 0.635 355 A CB -0.947 18.080 19.000 0.044 0.000 0.810 355 A HN 0.368 nan 8.150 nan 0.000 0.446 356 T N -0.934 113.738 114.554 0.197 0.000 2.777 356 T HA -0.096 4.263 4.350 0.015 0.000 0.266 356 T C 1.594 176.568 174.700 0.457 0.000 1.040 356 T CA 1.493 63.755 62.100 0.271 0.000 1.141 356 T CB -0.371 68.638 68.868 0.235 0.000 0.868 356 T HN 0.525 nan 8.240 nan 0.000 0.444 357 F N 1.708 121.823 119.950 0.276 0.000 2.134 357 F HA -0.035 4.501 4.527 0.015 0.000 0.299 357 F C 1.921 177.911 175.800 0.316 0.000 1.097 357 F CA 1.019 59.190 58.000 0.285 0.000 1.264 357 F CB -0.459 38.644 39.000 0.172 0.000 1.001 357 F HN 0.085 nan 8.300 nan 0.000 0.479 358 I N -0.813 119.907 120.570 0.250 0.000 2.286 358 I HA -0.327 3.852 4.170 0.015 0.000 0.248 358 I C 2.276 178.480 176.117 0.145 0.000 1.115 358 I CA 1.639 63.023 61.300 0.140 0.000 1.392 358 I CB -0.722 37.399 38.000 0.202 0.000 1.065 358 I HN 0.262 nan 8.210 nan 0.000 0.418 359 Y N 1.160 121.511 120.300 0.085 0.000 2.097 359 Y HA -0.318 4.241 4.550 0.015 0.000 0.282 359 Y C 2.229 178.254 175.900 0.208 0.000 1.152 359 Y CA 1.892 60.054 58.100 0.103 0.000 1.136 359 Y CB -0.406 38.037 38.460 -0.029 0.000 0.975 359 Y HN -0.031 nan 8.280 nan 0.000 0.498 360 F N -0.377 119.821 119.950 0.414 0.000 2.206 360 F HA -0.069 4.468 4.527 0.016 0.000 0.298 360 F C 2.563 178.407 175.800 0.073 0.000 1.090 360 F CA 0.940 59.131 58.000 0.318 0.000 1.323 360 F CB -0.837 38.297 39.000 0.223 0.000 1.028 360 F HN 0.139 nan 8.300 nan 0.000 0.492 361 A N -0.587 122.214 122.820 -0.032 0.000 1.940 361 A HA -0.283 4.046 4.320 0.015 0.000 0.219 361 A C 1.997 179.519 177.584 -0.103 0.000 1.176 361 A CA 1.583 53.484 52.037 -0.225 0.000 0.631 361 A CB -1.409 17.259 19.000 -0.553 0.000 0.814 361 A HN 0.508 nan 8.150 nan 0.000 0.446 362 Y N -0.230 119.938 120.300 -0.221 0.000 2.081 362 Y HA -0.273 4.286 4.550 0.015 0.000 0.280 362 Y C 1.914 177.528 175.900 -0.476 0.000 1.163 362 Y CA 2.157 60.016 58.100 -0.403 0.000 1.135 362 Y CB -0.609 37.493 38.460 -0.596 0.000 0.970 362 Y HN 0.315 nan 8.280 nan 0.000 0.498 363 F N -0.751 119.042 119.950 -0.262 0.000 2.163 363 F HA -0.116 4.420 4.527 0.016 0.000 0.297 363 F C 2.098 177.771 175.800 -0.212 0.000 1.094 363 F CA 1.130 58.940 58.000 -0.317 0.000 1.290 363 F CB -0.444 38.453 39.000 -0.171 0.000 1.017 363 F HN -0.031 nan 8.300 nan 0.000 0.483 364 L N -0.955 120.319 121.223 0.086 0.000 2.375 364 L HA 0.079 4.428 4.340 0.015 0.000 0.215 364 L C 1.621 178.473 176.870 -0.031 0.000 1.108 364 L CA 0.718 55.584 54.840 0.044 0.000 0.830 364 L CB -0.079 42.041 42.059 0.100 0.000 0.959 364 L HN 0.182 nan 8.230 nan 0.000 0.457 365 I N -1.574 118.943 120.570 -0.089 0.000 3.746 365 I HA -0.004 4.175 4.170 0.015 0.000 0.262 365 I C 2.034 178.046 176.117 -0.176 0.000 1.153 365 I CA 0.120 61.361 61.300 -0.099 0.000 1.395 365 I CB 0.252 38.215 38.000 -0.060 0.000 1.589 365 I HN -0.075 nan 8.210 nan 0.000 0.441 366 I N 1.109 121.530 120.570 -0.248 0.000 2.127 366 I HA -0.254 3.926 4.170 0.015 0.000 0.241 366 I C 2.577 178.450 176.117 -0.406 0.000 1.075 366 I CA 1.423 62.503 61.300 -0.366 0.000 1.334 366 I CB -0.355 37.414 38.000 -0.386 0.000 1.040 366 I HN 0.040 nan 8.210 nan 0.000 0.405 367 V N 1.817 121.423 119.914 -0.513 0.000 2.255 367 V HA -0.166 3.963 4.120 0.015 0.000 0.247 367 V C -0.181 175.758 176.094 -0.258 0.000 1.051 367 V CA 2.333 64.353 62.300 -0.467 0.000 1.018 367 V CB -2.072 29.382 31.823 -0.615 0.000 0.641 367 V HN 0.351 nan 8.190 nan 0.000 0.445 368 P HA -0.086 nan 4.420 nan 0.000 0.216 368 P C 1.912 179.152 177.300 -0.100 0.000 1.153 368 P CA 1.418 64.448 63.100 -0.116 0.000 0.848 368 P CB -0.027 31.625 31.700 -0.080 0.000 0.787 369 V N 0.775 120.618 119.914 -0.119 0.000 2.270 369 V HA -0.197 3.932 4.120 0.015 0.000 0.245 369 V C 2.751 178.788 176.094 -0.096 0.000 1.043 369 V CA 1.525 63.767 62.300 -0.097 0.000 1.014 369 V CB -1.043 30.716 31.823 -0.106 0.000 0.645 369 V HN -0.035 nan 8.190 nan 0.000 0.447 370 I N 1.247 121.733 120.570 -0.140 0.000 2.226 370 I HA -0.192 3.987 4.170 0.015 0.000 0.245 370 I C 2.765 178.852 176.117 -0.051 0.000 1.100 370 I CA 2.231 63.474 61.300 -0.096 0.000 1.374 370 I CB -1.422 36.506 38.000 -0.120 0.000 1.057 370 I HN 0.544 nan 8.210 nan 0.000 0.413 371 S N -0.224 115.437 115.700 -0.065 0.000 2.399 371 S HA -0.153 4.326 4.470 0.015 0.000 0.231 371 S C 1.967 176.565 174.600 -0.004 0.000 1.022 371 S CA 1.705 59.889 58.200 -0.027 0.000 0.983 371 S CB -0.945 62.229 63.200 -0.044 0.000 0.803 371 S HN 0.414 nan 8.310 nan 0.000 0.480 372 T N 2.831 117.372 114.554 -0.022 0.000 2.737 372 T HA 0.151 4.511 4.350 0.015 0.000 0.265 372 T C 1.760 176.458 174.700 -0.003 0.000 1.038 372 T CA 1.368 63.461 62.100 -0.011 0.000 1.144 372 T CB -0.479 68.375 68.868 -0.023 0.000 0.866 372 T HN 0.369 nan 8.240 nan 0.000 0.434 373 I N 1.157 121.718 120.570 -0.015 0.000 2.163 373 I HA -0.214 3.966 4.170 0.015 0.000 0.243 373 I C 2.666 178.771 176.117 -0.020 0.000 1.085 373 I CA 1.546 62.838 61.300 -0.015 0.000 1.347 373 I CB -0.424 37.565 38.000 -0.019 0.000 1.044 373 I HN 0.349 nan 8.210 nan 0.000 0.408 374 E N 0.609 120.793 120.200 -0.026 0.000 2.110 374 E HA -0.215 4.144 4.350 0.015 0.000 0.193 374 E C 1.907 178.529 176.600 0.037 0.000 0.988 374 E CA 1.048 57.401 56.400 -0.078 0.000 0.804 374 E CB -0.171 29.497 29.700 -0.053 0.000 0.745 374 E HN 0.472 nan 8.360 nan 0.000 0.458 375 N N 0.512 119.291 118.700 0.131 0.000 2.069 375 N HA -0.139 4.610 4.740 0.015 0.000 0.191 375 N C 1.958 177.582 175.510 0.190 0.000 1.031 375 N CA 1.009 54.183 53.050 0.208 0.000 0.852 375 N CB -0.385 38.162 38.487 0.100 0.000 1.018 375 N HN 0.021 nan 8.380 nan 0.000 0.423 376 V N 1.159 121.132 119.914 0.098 0.000 2.358 376 V HA -0.150 3.979 4.120 0.015 0.000 0.246 376 V C 2.323 178.496 176.094 0.132 0.000 1.047 376 V CA 0.943 63.304 62.300 0.102 0.000 1.035 376 V CB -0.420 31.427 31.823 0.041 0.000 0.658 376 V HN 0.159 nan 8.190 nan 0.000 0.452 377 L N -0.919 120.326 121.223 0.036 0.000 2.046 377 L HA -0.101 4.249 4.340 0.015 0.000 0.208 377 L C 2.202 179.078 176.870 0.009 0.000 1.077 377 L CA 1.935 56.753 54.840 -0.037 0.000 0.747 377 L CB -1.106 40.848 42.059 -0.175 0.000 0.896 377 L HN 0.238 nan 8.230 nan 0.000 0.432 378 F N -2.142 117.851 119.950 0.072 0.000 2.216 378 F HA -0.249 4.286 4.527 0.014 0.000 0.300 378 F C 2.467 178.311 175.800 0.073 0.000 1.085 378 F CA 1.213 59.248 58.000 0.058 0.000 1.326 378 F CB -0.905 38.127 39.000 0.054 0.000 1.027 378 F HN 0.108 nan 8.300 nan 0.000 0.497 379 Y N 1.091 121.498 120.300 0.179 0.000 2.130 379 Y HA -0.146 4.413 4.550 0.015 0.000 0.287 379 Y C 2.330 178.266 175.900 0.060 0.000 1.124 379 Y CA 1.969 60.125 58.100 0.095 0.000 1.118 379 Y CB -0.537 37.963 38.460 0.066 0.000 0.994 379 Y HN 0.080 nan 8.280 nan 0.000 0.497 380 I N -1.865 118.800 120.570 0.157 0.000 3.001 380 I HA 0.112 4.291 4.170 0.015 0.000 0.268 380 I C 1.943 178.051 176.117 -0.015 0.000 1.267 380 I CA 1.341 62.666 61.300 0.041 0.000 1.472 380 I CB -0.789 37.278 38.000 0.112 0.000 1.089 380 I HN 0.236 nan 8.210 nan 0.000 0.468 381 G N 1.784 110.588 108.800 0.005 0.000 2.920 381 G HA2 0.049 4.018 3.960 0.015 0.000 0.208 381 G HA3 0.049 4.018 3.960 0.015 0.000 0.208 381 G C 1.614 176.504 174.900 -0.016 0.000 1.159 381 G CA 0.336 45.437 45.100 0.001 0.000 0.784 381 G HN 0.622 nan 8.290 nan 0.000 0.535 382 R N -1.492 118.972 120.500 -0.060 0.000 3.059 382 R HA 0.217 4.567 4.340 0.015 0.000 0.161 382 R C 0.171 176.392 176.300 -0.132 0.000 0.758 382 R CA -0.252 55.802 56.100 -0.077 0.000 1.064 382 R CB 0.114 30.378 30.300 -0.060 0.000 1.538 382 R HN 0.032 nan 8.270 nan 0.000 0.574 383 V N 4.439 124.204 119.914 -0.248 0.000 2.843 383 V HA 0.109 4.238 4.120 0.015 0.000 0.305 383 V C -0.286 175.691 176.094 -0.194 0.000 1.065 383 V CA -0.074 62.044 62.300 -0.304 0.000 1.116 383 V CB 0.760 32.178 31.823 -0.676 0.000 0.968 383 V HN 0.517 nan 8.190 nan 0.000 0.487 384 N N 4.014 122.640 118.700 -0.123 0.000 2.369 384 N HA 0.639 5.388 4.740 0.015 0.000 0.287 384 N C -1.110 174.378 175.510 -0.035 0.000 1.067 384 N CA -0.944 52.068 53.050 -0.065 0.000 0.888 384 N CB 3.329 41.787 38.487 -0.048 0.000 1.616 384 N HN 0.773 nan 8.380 nan 0.000 0.482 385 K N 0.000 120.392 120.400 -0.013 0.000 2.780 385 K HA 0.000 4.329 4.320 0.015 0.000 0.191 385 K CA 0.000 56.288 56.287 0.002 0.000 0.838 385 K CB 0.000 32.505 32.500 0.008 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543