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 2oui_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGLAMLGIG RIGWIEKKIP ECGPLDALVR PLALAPCTSD THTVWAGAIG DATA SEQUENCE DRHDMILGHE AVGQIVKVGS LVKRLKVGDK VIVPAITPDW GEEESQRGYP DATA SEQUENCE MHSGGMLGGW KFSNFKDGVF SEVFHVNEAD ANLALLPRDI KPEDAVMLSD DATA SEQUENCE MVTTGFHGAE LANIKLGDTV CVIGIGPVGL MSVAGANHLG AGRIFAVGSR DATA SEQUENCE KHCCDIALEY GATDIINYKN GDIVEQILKA TDGKGVDKVV IAGGDVHTFA DATA SEQUENCE QAVKMIKPGS DIGNVNYLGE GDNIPIPRSE WGVGMGHKHI HGGLTPGGRV DATA SEQUENCE RMEKLASLIS TGKLDTSKLI THRFEGLEKV EDALMLMKNK PADLIKPVVR DATA SEQUENCE IHYDDEDTLH 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 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 K N 1.121 121.618 120.400 0.160 0.000 2.174 2 K HA 0.820 5.138 4.320 -0.002 0.000 0.275 2 K C -0.159 176.662 176.600 0.368 0.000 1.015 2 K CA -0.517 55.920 56.287 0.251 0.000 0.933 2 K CB 1.870 34.485 32.500 0.192 0.000 1.025 2 K HN 0.884 nan 8.250 nan 0.000 0.463 3 G N 1.458 110.506 108.800 0.413 0.000 2.696 3 G HA2 0.437 4.396 3.960 -0.002 0.000 0.295 3 G HA3 0.437 4.396 3.960 -0.002 0.000 0.295 3 G C -1.912 172.978 174.900 -0.017 0.000 1.398 3 G CA -0.727 44.544 45.100 0.285 0.000 0.920 3 G HN 0.388 nan 8.290 nan 0.000 0.492 4 L N 1.764 122.696 121.223 -0.485 0.000 2.257 4 L HA 0.805 5.144 4.340 -0.002 0.000 0.290 4 L C 0.387 177.043 176.870 -0.357 0.000 1.044 4 L CA -0.424 53.851 54.840 -0.941 0.000 0.810 4 L CB 0.619 41.915 42.059 -1.271 0.000 1.193 4 L HN 0.791 nan 8.230 nan 0.000 0.425 5 A N 5.759 128.407 122.820 -0.288 0.000 2.356 5 A HA 0.639 4.958 4.320 -0.002 0.000 0.323 5 A C -0.447 177.035 177.584 -0.169 0.000 1.119 5 A CA -0.788 51.154 52.037 -0.157 0.000 0.790 5 A CB 1.079 20.025 19.000 -0.089 0.000 1.273 5 A HN 0.817 nan 8.150 nan 0.000 0.452 6 M N 2.832 122.343 119.600 -0.149 0.000 2.194 6 M HA 0.282 4.760 4.480 -0.002 0.000 0.347 6 M C -0.787 175.430 176.300 -0.139 0.000 1.439 6 M CA 0.028 55.219 55.300 -0.181 0.000 1.131 6 M CB -0.106 32.388 32.600 -0.175 0.000 1.733 6 M HN 0.668 nan 8.290 nan 0.000 0.467 7 L N 5.084 126.220 121.223 -0.144 0.000 2.592 7 L HA 0.464 4.803 4.340 -0.002 0.000 0.227 7 L C 0.830 177.632 176.870 -0.113 0.000 1.127 7 L CA -0.082 54.698 54.840 -0.099 0.000 0.884 7 L CB -0.723 41.290 42.059 -0.077 0.000 1.065 7 L HN 0.999 nan 8.230 nan 0.000 0.457 8 G N -0.099 108.605 108.800 -0.160 0.000 2.359 8 G HA2 0.059 4.017 3.960 -0.002 0.000 0.314 8 G HA3 0.059 4.017 3.960 -0.002 0.000 0.314 8 G C -0.893 173.889 174.900 -0.197 0.000 1.364 8 G CA -1.109 43.889 45.100 -0.171 0.000 0.978 8 G HN -0.186 nan 8.290 nan 0.000 0.615 9 I N 1.588 122.056 120.570 -0.170 0.000 2.752 9 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 9 I C 1.826 177.822 176.117 -0.201 0.000 1.197 9 I CA 2.004 63.201 61.300 -0.172 0.000 1.432 9 I CB -0.109 37.834 38.000 -0.096 0.000 1.359 9 I HN 2.143 nan 8.210 nan 0.000 0.571 10 G N 5.635 114.217 108.800 -0.363 0.000 2.155 10 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.257 10 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.257 10 G C 0.423 175.125 174.900 -0.331 0.000 0.983 10 G CA 0.284 45.145 45.100 -0.398 0.000 0.676 10 G HN 0.698 nan 8.290 nan 0.000 0.528 11 R N -0.027 120.247 120.500 -0.377 0.000 2.533 11 R HA 0.681 5.020 4.340 -0.002 0.000 0.288 11 R C -0.031 176.118 176.300 -0.251 0.000 1.039 11 R CA -0.822 55.153 56.100 -0.208 0.000 0.909 11 R CB 1.043 31.271 30.300 -0.120 0.000 1.195 11 R HN 0.615 nan 8.270 nan 0.000 0.438 12 I N 0.026 120.489 120.570 -0.178 0.000 2.892 12 I HA 0.994 5.162 4.170 -0.002 0.000 0.306 12 I C -0.533 175.514 176.117 -0.115 0.000 1.078 12 I CA -0.857 60.336 61.300 -0.178 0.000 1.032 12 I CB 2.705 40.591 38.000 -0.190 0.000 1.229 12 I HN 0.666 nan 8.210 nan 0.000 0.435 13 G N 2.257 110.955 108.800 -0.170 0.000 2.489 13 G HA2 0.375 4.333 3.960 -0.002 0.000 0.291 13 G HA3 0.375 4.333 3.960 -0.002 0.000 0.291 13 G C -2.545 172.243 174.900 -0.187 0.000 1.487 13 G CA -0.916 44.117 45.100 -0.111 0.000 0.795 13 G HN 0.704 nan 8.290 nan 0.000 0.513 14 W N 0.675 121.984 121.300 0.014 0.000 2.272 14 W HA 0.642 5.302 4.660 0.000 0.000 0.318 14 W C 0.912 177.444 176.519 0.022 0.000 1.255 14 W CA -0.239 57.118 57.345 0.020 0.000 1.200 14 W CB 1.071 30.539 29.460 0.013 0.000 1.170 14 W HN 0.552 nan 8.180 nan 0.000 0.549 15 I N -0.980 119.729 120.570 0.232 0.000 3.042 15 I HA 0.578 4.746 4.170 -0.002 0.000 0.310 15 I C -0.490 175.724 176.117 0.163 0.000 1.117 15 I CA -1.458 59.932 61.300 0.150 0.000 1.003 15 I CB 2.226 40.273 38.000 0.079 0.000 1.228 15 I HN 0.159 nan 8.210 nan 0.000 0.443 16 E N 2.997 123.267 120.200 0.116 0.000 2.175 16 E HA 0.496 4.845 4.350 -0.002 0.000 0.278 16 E C -1.206 175.443 176.600 0.082 0.000 0.969 16 E CA -0.645 55.816 56.400 0.102 0.000 0.796 16 E CB 2.334 32.081 29.700 0.079 0.000 1.104 16 E HN 0.493 nan 8.360 nan 0.000 0.395 17 K N 1.567 122.019 120.400 0.087 0.000 2.395 17 K HA 0.294 4.613 4.320 -0.002 0.000 0.247 17 K C -0.180 176.460 176.600 0.066 0.000 0.973 17 K CA -0.934 55.395 56.287 0.071 0.000 0.828 17 K CB 2.327 34.873 32.500 0.077 0.000 1.272 17 K HN 0.385 nan 8.250 nan 0.000 0.439 18 K N 1.298 121.729 120.400 0.052 0.000 2.355 18 K HA 0.173 4.491 4.320 -0.002 0.000 0.270 18 K C -0.122 176.513 176.600 0.059 0.000 1.003 18 K CA -0.271 56.045 56.287 0.047 0.000 0.957 18 K CB 0.273 32.794 32.500 0.035 0.000 0.939 18 K HN 0.409 nan 8.250 nan 0.000 0.482 19 I N 3.446 124.049 120.570 0.056 0.000 2.741 19 I HA -0.023 4.146 4.170 -0.002 0.000 0.288 19 I C -1.803 174.354 176.117 0.068 0.000 1.192 19 I CA -1.595 59.742 61.300 0.062 0.000 1.426 19 I CB 0.069 38.096 38.000 0.045 0.000 1.367 19 I HN 0.555 nan 8.210 nan 0.000 0.563 20 P HA 0.043 nan 4.420 nan 0.000 0.269 20 P C -0.658 176.708 177.300 0.110 0.000 1.215 20 P CA -0.312 62.845 63.100 0.095 0.000 0.780 20 P CB 0.405 32.195 31.700 0.151 0.000 0.898 21 E N 0.470 120.716 120.200 0.077 0.000 2.344 21 E HA 0.049 4.397 4.350 -0.002 0.000 0.270 21 E C -0.363 176.340 176.600 0.171 0.000 1.021 21 E CA 0.083 56.534 56.400 0.084 0.000 0.887 21 E CB 0.405 30.131 29.700 0.043 0.000 0.997 21 E HN 0.368 nan 8.360 nan 0.000 0.429 22 C N 4.346 123.724 119.300 0.131 0.000 2.223 22 C HA 0.587 5.045 4.460 -0.002 0.000 0.324 22 C C 0.846 175.891 174.990 0.092 0.000 1.196 22 C CA -0.362 58.733 59.018 0.128 0.000 1.628 22 C CB -0.926 26.845 27.740 0.052 0.000 2.229 22 C HN 0.727 nan 8.230 nan 0.000 0.486 23 G N 6.138 115.013 108.800 0.124 0.000 2.557 23 G HA2 0.421 4.380 3.960 -0.002 0.000 0.292 23 G HA3 0.421 4.380 3.960 -0.002 0.000 0.292 23 G C -1.482 173.450 174.900 0.053 0.000 1.237 23 G CA -0.665 44.485 45.100 0.083 0.000 0.978 23 G HN 0.465 nan 8.290 nan 0.000 0.498 24 P HA -0.064 nan 4.420 nan 0.000 0.216 24 P C 1.466 178.779 177.300 0.021 0.000 1.150 24 P CA 1.061 64.177 63.100 0.026 0.000 0.843 24 P CB 0.163 31.878 31.700 0.025 0.000 0.787 25 L N -2.122 119.119 121.223 0.030 0.000 2.640 25 L HA 0.178 4.516 4.340 -0.002 0.000 0.230 25 L C 0.297 177.172 176.870 0.008 0.000 1.123 25 L CA -0.000 54.855 54.840 0.025 0.000 0.900 25 L CB -0.226 41.858 42.059 0.043 0.000 1.146 25 L HN -0.064 nan 8.230 nan 0.000 0.484 26 D N 0.574 120.968 120.400 -0.010 0.000 2.387 26 D HA 0.634 5.273 4.640 -0.002 0.000 0.255 26 D C -0.120 176.106 176.300 -0.123 0.000 1.081 26 D CA -0.063 53.875 54.000 -0.103 0.000 0.994 26 D CB 2.128 42.847 40.800 -0.136 0.000 1.127 26 D HN 0.024 nan 8.370 nan 0.000 0.513 27 A N 0.361 123.062 122.820 -0.199 0.000 2.498 27 A HA 0.682 5.001 4.320 -0.002 0.000 0.298 27 A C -1.200 176.268 177.584 -0.193 0.000 1.075 27 A CA -0.675 51.276 52.037 -0.145 0.000 0.714 27 A CB 1.066 20.011 19.000 -0.093 0.000 1.299 27 A HN 0.444 nan 8.150 nan 0.000 0.407 28 L N 1.166 122.300 121.223 -0.148 0.000 2.325 28 L HA 0.739 5.078 4.340 -0.002 0.000 0.278 28 L C -0.884 175.828 176.870 -0.263 0.000 1.023 28 L CA -0.969 53.770 54.840 -0.168 0.000 0.811 28 L CB 1.697 43.699 42.059 -0.094 0.000 1.249 28 L HN 0.435 nan 8.230 nan 0.000 0.431 29 V N 2.312 121.933 119.914 -0.488 0.000 2.760 29 V HA 0.486 4.605 4.120 -0.002 0.000 0.309 29 V C -0.407 175.241 176.094 -0.745 0.000 1.077 29 V CA -0.814 61.102 62.300 -0.640 0.000 0.910 29 V CB 2.210 33.519 31.823 -0.857 0.000 1.008 29 V HN 0.845 nan 8.190 nan 0.000 0.424 30 R N 4.361 124.617 120.500 -0.406 0.000 2.474 30 R HA 0.668 5.006 4.340 -0.002 0.000 0.295 30 R C -2.856 173.454 176.300 0.017 0.000 0.980 30 R CA -1.853 54.122 56.100 -0.207 0.000 0.934 30 R CB 1.835 31.969 30.300 -0.277 0.000 1.101 30 R HN 0.410 nan 8.270 nan 0.000 0.469 31 P HA 0.090 nan 4.420 nan 0.000 0.279 31 P C -0.171 177.321 177.300 0.319 0.000 1.239 31 P CA -0.369 62.948 63.100 0.361 0.000 0.789 31 P CB 1.244 33.175 31.700 0.386 0.000 0.933 32 L N 1.376 122.733 121.223 0.222 0.000 2.467 32 L HA 0.397 4.736 4.340 -0.002 0.000 0.213 32 L C 1.080 177.978 176.870 0.046 0.000 1.053 32 L CA 0.467 55.395 54.840 0.146 0.000 0.847 32 L CB 0.061 42.193 42.059 0.122 0.000 1.075 32 L HN 0.404 nan 8.230 nan 0.000 0.479 33 A N 0.367 123.232 122.820 0.075 0.000 2.520 33 A HA 0.793 5.111 4.320 -0.002 0.000 0.298 33 A C -1.353 176.279 177.584 0.079 0.000 1.051 33 A CA -0.311 51.756 52.037 0.050 0.000 0.690 33 A CB 1.632 20.654 19.000 0.036 0.000 1.281 33 A HN 0.027 nan 8.150 nan 0.000 0.402 34 L N 0.592 121.860 121.223 0.075 0.000 2.424 34 L HA 0.892 5.231 4.340 -0.002 0.000 0.258 34 L C -0.047 176.887 176.870 0.108 0.000 0.995 34 L CA -0.760 54.148 54.840 0.114 0.000 0.821 34 L CB 2.432 44.572 42.059 0.134 0.000 1.383 34 L HN 0.999 nan 8.230 nan 0.000 0.410 35 A N 2.171 125.082 122.820 0.152 0.000 2.475 35 A HA 0.963 5.282 4.320 -0.002 0.000 0.301 35 A C -2.894 174.815 177.584 0.208 0.000 1.059 35 A CA -1.373 50.741 52.037 0.127 0.000 0.710 35 A CB 2.171 21.215 19.000 0.072 0.000 1.288 35 A HN 0.327 nan 8.150 nan 0.000 0.408 36 P HA 0.553 nan 4.420 nan 0.000 0.281 36 P C -0.779 176.553 177.300 0.054 0.000 1.264 36 P CA -0.480 62.755 63.100 0.225 0.000 0.824 36 P CB 1.522 33.322 31.700 0.165 0.000 1.092 37 C N 1.150 120.453 119.300 0.004 0.000 2.626 37 C HA 0.370 4.829 4.460 -0.002 0.000 0.310 37 C C 2.220 177.220 174.990 0.017 0.000 1.191 37 C CA 0.331 59.343 59.018 -0.010 0.000 1.517 37 C CB 0.547 28.254 27.740 -0.054 0.000 2.102 37 C HN 0.843 nan 8.230 nan 0.000 0.479 38 T N 1.446 115.983 114.554 -0.027 0.000 2.778 38 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 38 T C 1.611 176.123 174.700 -0.315 0.000 1.050 38 T CA 2.245 64.252 62.100 -0.155 0.000 1.137 38 T CB -0.369 68.398 68.868 -0.168 0.000 0.860 38 T HN 0.697 nan 8.240 nan 0.000 0.468 39 S N 1.826 117.484 115.700 -0.070 0.000 2.387 39 S HA -0.137 4.332 4.470 -0.002 0.000 0.230 39 S C 1.772 176.544 174.600 0.287 0.000 1.035 39 S CA 1.483 59.792 58.200 0.181 0.000 1.014 39 S CB -0.592 62.923 63.200 0.525 0.000 0.836 39 S HN 0.572 nan 8.310 nan 0.000 0.466 40 D N 0.808 121.363 120.400 0.259 0.000 2.224 40 D HA -0.049 4.589 4.640 -0.002 0.000 0.205 40 D C 2.340 178.778 176.300 0.230 0.000 0.965 40 D CA 1.464 55.609 54.000 0.243 0.000 0.852 40 D CB -0.595 40.303 40.800 0.163 0.000 0.947 40 D HN 0.603 nan 8.370 nan 0.000 0.494 41 T N -1.429 113.248 114.554 0.205 0.000 2.821 41 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 41 T C 1.749 176.653 174.700 0.339 0.000 1.046 41 T CA 0.999 63.325 62.100 0.376 0.000 1.139 41 T CB -0.312 68.645 68.868 0.150 0.000 0.871 41 T HN 0.117 nan 8.240 nan 0.000 0.454 42 H N 1.564 120.708 119.070 0.122 0.000 2.293 42 H HA 0.028 4.585 4.556 0.002 0.000 0.300 42 H C 2.745 178.123 175.328 0.082 0.000 1.082 42 H CA 1.852 57.888 56.048 -0.020 0.000 1.308 42 H CB -1.217 28.274 29.762 -0.451 0.000 1.375 42 H HN 0.408 nan 8.280 nan 0.000 0.495 43 T N 1.000 115.729 114.554 0.293 0.000 2.665 43 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 43 T C 2.421 177.158 174.700 0.062 0.000 1.035 43 T CA 1.726 63.959 62.100 0.220 0.000 1.151 43 T CB -0.496 68.514 68.868 0.237 0.000 0.862 43 T HN 0.074 nan 8.240 nan 0.000 0.438 44 V N -0.545 119.361 119.914 -0.015 0.000 2.302 44 V HA -0.040 4.079 4.120 -0.002 0.000 0.243 44 V C 2.168 178.069 176.094 -0.322 0.000 1.036 44 V CA 1.164 63.268 62.300 -0.326 0.000 1.020 44 V CB -0.423 30.905 31.823 -0.825 0.000 0.657 44 V HN 0.608 nan 8.190 nan 0.000 0.453 45 W N -0.878 120.441 121.300 0.032 0.000 2.812 45 W HA 0.317 4.971 4.660 -0.009 0.000 0.263 45 W C 2.148 178.681 176.519 0.024 0.000 1.284 45 W CA 0.809 58.167 57.345 0.022 0.000 1.430 45 W CB 0.054 29.527 29.460 0.021 0.000 1.088 45 W HN 0.318 nan 8.180 nan 0.000 0.623 46 A N -0.578 122.373 122.820 0.218 0.000 2.288 46 A HA 0.427 4.745 4.320 -0.002 0.000 0.216 46 A C 1.646 179.274 177.584 0.073 0.000 1.199 46 A CA 0.815 52.927 52.037 0.126 0.000 0.891 46 A CB -0.568 18.490 19.000 0.097 0.000 0.923 46 A HN 0.272 nan 8.150 nan 0.000 0.500 47 G N -0.720 108.119 108.800 0.065 0.000 2.249 47 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.273 47 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.273 47 G C 1.007 175.949 174.900 0.070 0.000 1.036 47 G CA 0.763 45.885 45.100 0.038 0.000 0.824 47 G HN 1.397 nan 8.290 nan 0.000 0.504 48 A N -0.362 122.534 122.820 0.126 0.000 2.067 48 A HA 0.314 4.633 4.320 -0.002 0.000 0.219 48 A C 1.973 179.691 177.584 0.223 0.000 1.158 48 A CA 1.620 53.761 52.037 0.173 0.000 0.661 48 A CB -0.278 18.829 19.000 0.179 0.000 0.801 48 A HN 1.570 nan 8.150 nan 0.000 0.452 49 I N -5.233 115.449 120.570 0.187 0.000 3.658 49 I HA 0.584 4.753 4.170 -0.002 0.000 0.328 49 I C 0.558 176.691 176.117 0.026 0.000 1.567 49 I CA -0.092 61.264 61.300 0.094 0.000 1.078 49 I CB -0.118 37.905 38.000 0.038 0.000 1.267 49 I HN 0.327 nan 8.210 nan 0.000 0.495 50 G N 1.511 110.325 108.800 0.023 0.000 2.712 50 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.683 50 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.683 50 G C -1.065 173.810 174.900 -0.042 0.000 1.320 50 G CA -0.362 44.731 45.100 -0.011 0.000 0.847 50 G HN 0.434 nan 8.290 nan 0.000 0.553 51 D N 0.177 120.531 120.400 -0.077 0.000 2.357 51 D HA 0.614 5.253 4.640 -0.002 0.000 0.242 51 D C 0.778 176.955 176.300 -0.205 0.000 1.153 51 D CA 0.083 53.990 54.000 -0.154 0.000 0.918 51 D CB 0.466 41.148 40.800 -0.197 0.000 1.181 51 D HN 0.521 nan 8.370 nan 0.000 0.435 52 R N 1.100 121.434 120.500 -0.276 0.000 2.808 52 R HA 0.318 4.657 4.340 -0.002 0.000 0.272 52 R C 0.471 176.570 176.300 -0.336 0.000 0.995 52 R CA -0.633 55.332 56.100 -0.226 0.000 0.917 52 R CB 1.163 31.418 30.300 -0.076 0.000 1.217 52 R HN 0.641 nan 8.270 nan 0.000 0.471 53 H N -0.487 118.556 119.070 -0.046 0.000 2.430 53 H HA 0.251 4.807 4.556 -0.000 0.000 0.297 53 H C -0.402 174.902 175.328 -0.041 0.000 1.016 53 H CA 0.168 56.193 56.048 -0.040 0.000 1.294 53 H CB 1.391 31.135 29.762 -0.029 0.000 1.465 53 H HN 0.365 nan 8.280 nan 0.000 0.547 54 D N 0.547 121.003 120.400 0.093 0.000 3.453 54 D HA 0.098 4.737 4.640 -0.002 0.000 0.312 54 D C -0.681 175.629 176.300 0.017 0.000 1.349 54 D CA -0.025 53.994 54.000 0.033 0.000 0.739 54 D CB 0.633 41.457 40.800 0.041 0.000 1.312 54 D HN 0.161 nan 8.370 nan 0.000 0.628 55 M N 1.718 121.316 119.600 -0.003 0.000 2.084 55 M HA 0.269 4.747 4.480 -0.002 0.000 0.351 55 M C -0.342 175.932 176.300 -0.043 0.000 1.240 55 M CA -0.423 54.869 55.300 -0.014 0.000 1.083 55 M CB 0.721 33.308 32.600 -0.022 0.000 1.593 55 M HN -0.165 nan 8.290 nan 0.000 0.463 56 I N 5.879 126.433 120.570 -0.026 0.000 2.752 56 I HA -0.047 4.122 4.170 -0.002 0.000 0.289 56 I C 0.288 176.345 176.117 -0.100 0.000 1.197 56 I CA 0.430 61.704 61.300 -0.043 0.000 1.432 56 I CB -0.448 37.558 38.000 0.010 0.000 1.359 56 I HN 0.780 nan 8.210 nan 0.000 0.571 57 L N 4.305 125.444 121.223 -0.139 0.000 2.488 57 L HA 0.725 5.064 4.340 -0.002 0.000 0.249 57 L C 0.725 177.116 176.870 -0.797 0.000 1.151 57 L CA -0.374 54.303 54.840 -0.271 0.000 0.806 57 L CB 0.735 42.721 42.059 -0.122 0.000 1.261 57 L HN 0.858 nan 8.230 nan 0.000 0.484 58 G N 0.174 108.348 108.800 -1.044 0.000 2.785 58 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 58 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 58 G C -0.492 173.930 174.900 -0.796 0.000 1.155 58 G CA -0.112 43.940 45.100 -1.748 0.000 0.760 58 G HN 1.097 nan 8.290 nan 0.000 0.624 59 H N -0.150 118.634 119.070 -0.477 0.000 3.109 59 H HA 0.390 4.944 4.556 -0.003 0.000 0.248 59 H C -0.276 174.930 175.328 -0.203 0.000 1.177 59 H CA 0.116 56.009 56.048 -0.257 0.000 0.977 59 H CB 0.640 30.459 29.762 0.095 0.000 2.165 59 H HN 0.548 nan 8.280 nan 0.000 0.693 60 E N 1.618 121.653 120.200 -0.275 0.000 2.279 60 E HA 0.698 5.046 4.350 -0.002 0.000 0.252 60 E C -1.182 175.365 176.600 -0.088 0.000 0.894 60 E CA -0.696 55.635 56.400 -0.115 0.000 0.785 60 E CB 2.324 31.973 29.700 -0.084 0.000 1.237 60 E HN 0.492 nan 8.360 nan 0.000 0.418 61 A N 2.191 124.968 122.820 -0.072 0.000 2.549 61 A HA 0.658 4.977 4.320 -0.002 0.000 0.297 61 A C -1.164 176.460 177.584 0.068 0.000 1.061 61 A CA -0.592 51.438 52.037 -0.011 0.000 0.690 61 A CB 1.588 20.522 19.000 -0.110 0.000 1.287 61 A HN 0.328 nan 8.150 nan 0.000 0.402 62 V N 1.208 121.180 119.914 0.098 0.000 2.483 62 V HA 0.820 4.939 4.120 -0.002 0.000 0.295 62 V C 0.755 176.942 176.094 0.155 0.000 1.035 62 V CA 0.537 62.903 62.300 0.110 0.000 0.896 62 V CB 1.603 33.471 31.823 0.075 0.000 0.986 62 V HN 1.427 nan 8.190 nan 0.000 0.447 63 G N 3.140 112.030 108.800 0.150 0.000 2.866 63 G HA2 0.667 4.626 3.960 -0.002 0.000 0.289 63 G HA3 0.667 4.626 3.960 -0.002 0.000 0.289 63 G C -1.635 173.289 174.900 0.041 0.000 1.396 63 G CA -0.498 44.680 45.100 0.131 0.000 0.848 63 G HN 0.582 nan 8.290 nan 0.000 0.515 64 Q N -0.060 119.718 119.800 -0.037 0.000 2.285 64 Q HA 0.430 4.768 4.340 -0.002 0.000 0.269 64 Q C -0.784 175.138 176.000 -0.129 0.000 1.030 64 Q CA -0.828 54.934 55.803 -0.068 0.000 0.788 64 Q CB 1.810 30.499 28.738 -0.081 0.000 1.266 64 Q HN 0.381 nan 8.270 nan 0.000 0.438 65 I N 5.103 125.616 120.570 -0.096 0.000 2.598 65 I HA -0.050 4.119 4.170 -0.002 0.000 0.284 65 I C 1.249 177.292 176.117 -0.124 0.000 1.140 65 I CA 0.492 61.726 61.300 -0.111 0.000 1.420 65 I CB 0.766 38.724 38.000 -0.069 0.000 1.387 65 I HN 0.704 nan 8.210 nan 0.000 0.553 66 V N 3.135 122.961 119.914 -0.147 0.000 3.621 66 V HA 0.357 4.476 4.120 -0.002 0.000 0.263 66 V C 0.551 176.587 176.094 -0.096 0.000 1.272 66 V CA 0.234 62.456 62.300 -0.130 0.000 1.080 66 V CB -0.044 31.688 31.823 -0.152 0.000 0.816 66 V HN 0.808 nan 8.190 nan 0.000 0.451 67 K N 0.797 121.144 120.400 -0.090 0.000 2.572 67 K HA 0.606 4.925 4.320 -0.002 0.000 0.263 67 K C -1.644 174.919 176.600 -0.062 0.000 0.932 67 K CA -0.294 55.954 56.287 -0.065 0.000 0.838 67 K CB 2.839 35.308 32.500 -0.051 0.000 1.366 67 K HN 0.254 nan 8.250 nan 0.000 0.425 68 V N -0.156 119.731 119.914 -0.045 0.000 2.823 68 V HA 0.846 4.965 4.120 -0.002 0.000 0.312 68 V C 0.281 176.360 176.094 -0.025 0.000 1.072 68 V CA -0.573 61.703 62.300 -0.039 0.000 0.937 68 V CB 1.520 33.323 31.823 -0.033 0.000 1.013 68 V HN 0.814 nan 8.190 nan 0.000 0.430 69 G N 1.387 110.176 108.800 -0.020 0.000 2.634 69 G HA2 0.382 4.341 3.960 -0.002 0.000 0.255 69 G HA3 0.382 4.341 3.960 -0.002 0.000 0.255 69 G C 1.028 175.926 174.900 -0.004 0.000 1.205 69 G CA 0.128 45.225 45.100 -0.005 0.000 0.884 69 G HN 1.650 nan 8.290 nan 0.000 0.549 70 S N -0.503 115.198 115.700 0.002 0.000 2.474 70 S HA -0.018 4.450 4.470 -0.002 0.000 0.235 70 S C 1.671 176.271 174.600 0.001 0.000 0.997 70 S CA 0.603 58.803 58.200 0.000 0.000 0.949 70 S CB -0.146 63.056 63.200 0.003 0.000 0.766 70 S HN 0.379 nan 8.310 nan 0.000 0.517 71 L N 1.398 122.623 121.223 0.003 0.000 2.728 71 L HA 0.368 4.706 4.340 -0.002 0.000 0.238 71 L C -0.142 176.728 176.870 -0.001 0.000 1.143 71 L CA -0.305 54.537 54.840 0.003 0.000 0.937 71 L CB 0.515 42.579 42.059 0.008 0.000 1.225 71 L HN 0.135 nan 8.230 nan 0.000 0.507 72 V N 1.871 121.783 119.914 -0.004 0.000 2.555 72 V HA -0.014 4.105 4.120 -0.002 0.000 0.286 72 V C 1.094 177.183 176.094 -0.010 0.000 1.044 72 V CA 0.356 62.651 62.300 -0.008 0.000 1.026 72 V CB 1.265 33.080 31.823 -0.013 0.000 0.981 72 V HN 0.483 nan 8.190 nan 0.000 0.480 73 K N 3.972 124.365 120.400 -0.011 0.000 2.464 73 K HA 0.283 4.602 4.320 -0.002 0.000 0.206 73 K C 1.291 177.883 176.600 -0.013 0.000 1.186 73 K CA -0.280 56.000 56.287 -0.012 0.000 0.990 73 K CB 0.412 32.905 32.500 -0.012 0.000 1.003 73 K HN 0.445 nan 8.250 nan 0.000 0.562 74 R N 0.697 121.187 120.500 -0.015 0.000 2.308 74 R HA 0.371 4.709 4.340 -0.002 0.000 0.202 74 R C -0.043 176.250 176.300 -0.012 0.000 0.898 74 R CA 0.004 56.095 56.100 -0.016 0.000 1.046 74 R CB 0.346 30.633 30.300 -0.021 0.000 1.026 74 R HN 0.069 nan 8.270 nan 0.000 0.512 75 L N 1.078 122.294 121.223 -0.012 0.000 2.371 75 L HA 0.492 4.830 4.340 -0.002 0.000 0.262 75 L C -0.753 176.109 176.870 -0.013 0.000 1.006 75 L CA -1.019 53.814 54.840 -0.012 0.000 0.818 75 L CB 2.242 44.293 42.059 -0.015 0.000 1.354 75 L HN -0.068 nan 8.230 nan 0.000 0.415 76 K N -0.079 120.314 120.400 -0.012 0.000 2.509 76 K HA 0.628 4.947 4.320 -0.002 0.000 0.266 76 K C -1.255 175.335 176.600 -0.018 0.000 0.987 76 K CA -0.966 55.314 56.287 -0.012 0.000 0.868 76 K CB 1.925 34.425 32.500 -0.000 0.000 1.421 76 K HN 0.161 nan 8.250 nan 0.000 0.444 77 V N 1.453 121.353 119.914 -0.023 0.000 2.617 77 V HA 0.187 4.306 4.120 -0.002 0.000 0.304 77 V C 1.379 177.466 176.094 -0.011 0.000 1.040 77 V CA 2.002 64.281 62.300 -0.035 0.000 1.149 77 V CB -0.007 31.784 31.823 -0.052 0.000 0.914 77 V HN 1.145 nan 8.190 nan 0.000 0.487 78 G N 3.848 112.634 108.800 -0.024 0.000 2.259 78 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.217 78 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.217 78 G C -0.028 174.870 174.900 -0.003 0.000 1.001 78 G CA -0.051 45.047 45.100 -0.003 0.000 0.627 78 G HN 0.657 nan 8.290 nan 0.000 0.501 79 D N 1.799 122.195 120.400 -0.006 0.000 2.443 79 D HA 0.416 5.055 4.640 -0.002 0.000 0.239 79 D C 0.660 176.959 176.300 -0.002 0.000 1.136 79 D CA 0.559 54.558 54.000 -0.001 0.000 0.879 79 D CB 0.693 41.491 40.800 -0.003 0.000 1.195 79 D HN 0.405 nan 8.370 nan 0.000 0.443 80 K N 0.835 121.242 120.400 0.012 0.000 2.183 80 K HA 0.513 4.832 4.320 -0.002 0.000 0.274 80 K C -0.424 176.193 176.600 0.028 0.000 1.009 80 K CA -0.845 55.456 56.287 0.023 0.000 0.888 80 K CB 1.575 34.095 32.500 0.034 0.000 1.078 80 K HN 0.246 nan 8.250 nan 0.000 0.459 81 V N 0.037 119.976 119.914 0.041 0.000 3.007 81 V HA 0.559 4.677 4.120 -0.002 0.000 0.311 81 V C -0.519 175.617 176.094 0.071 0.000 1.120 81 V CA -1.171 61.160 62.300 0.051 0.000 0.980 81 V CB 1.571 33.426 31.823 0.053 0.000 1.033 81 V HN 0.610 nan 8.190 nan 0.000 0.429 82 I N 2.875 123.484 120.570 0.065 0.000 2.325 82 I HA 0.410 4.579 4.170 -0.002 0.000 0.291 82 I C -0.342 175.834 176.117 0.098 0.000 1.019 82 I CA -0.641 60.700 61.300 0.069 0.000 1.302 82 I CB 1.657 39.682 38.000 0.041 0.000 1.401 82 I HN 0.456 nan 8.210 nan 0.000 0.485 83 V N 9.221 129.209 119.914 0.124 0.000 2.364 83 V HA 0.281 4.399 4.120 -0.002 0.000 0.272 83 V C -1.918 174.267 176.094 0.151 0.000 1.036 83 V CA -1.611 60.796 62.300 0.178 0.000 0.880 83 V CB 0.874 32.827 31.823 0.216 0.000 0.991 83 V HN 0.580 nan 8.190 nan 0.000 0.460 84 P HA 0.225 nan 4.420 nan 0.000 0.277 84 P C 0.513 177.932 177.300 0.198 0.000 1.240 84 P CA -0.297 62.882 63.100 0.131 0.000 0.798 84 P CB 1.562 33.329 31.700 0.111 0.000 0.979 85 A N 2.691 125.590 122.820 0.132 0.000 1.933 85 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 85 A C 1.098 178.765 177.584 0.138 0.000 1.175 85 A CA 1.403 53.547 52.037 0.180 0.000 0.628 85 A CB -0.835 18.168 19.000 0.005 0.000 0.814 85 A HN 0.490 nan 8.150 nan 0.000 0.444 86 I N 0.888 121.469 120.570 0.018 0.000 2.321 86 I HA 0.269 4.437 4.170 -0.002 0.000 0.291 86 I C 0.224 176.325 176.117 -0.027 0.000 0.998 86 I CA 0.183 61.460 61.300 -0.038 0.000 1.227 86 I CB 1.616 39.552 38.000 -0.107 0.000 1.368 86 I HN 0.178 nan 8.210 nan 0.000 0.466 87 T N 4.455 118.949 114.554 -0.101 0.000 3.241 87 T HA 0.533 4.882 4.350 -0.002 0.000 0.387 87 T C -2.624 171.991 174.700 -0.141 0.000 1.451 87 T CA -1.984 60.076 62.100 -0.067 0.000 1.363 87 T CB 0.578 69.364 68.868 -0.137 0.000 1.074 87 T HN 0.116 nan 8.240 nan 0.000 0.598 88 P HA 0.203 nan 4.420 nan 0.000 0.271 88 P C -0.425 176.625 177.300 -0.417 0.000 1.233 88 P CA -0.254 62.522 63.100 -0.540 0.000 0.789 88 P CB 0.505 31.453 31.700 -1.253 0.000 0.951 89 D N 1.007 121.220 120.400 -0.311 0.000 2.428 89 D HA 0.044 4.682 4.640 -0.002 0.000 0.221 89 D C 0.364 176.579 176.300 -0.140 0.000 1.123 89 D CA -0.021 53.907 54.000 -0.120 0.000 0.869 89 D CB 0.298 41.069 40.800 -0.047 0.000 1.032 89 D HN 0.443 nan 8.370 nan 0.000 0.506 90 W N 1.660 122.969 121.300 0.014 0.000 2.611 90 W HA 0.039 4.699 4.660 -0.001 0.000 0.251 90 W C 2.163 178.692 176.519 0.016 0.000 1.265 90 W CA 0.147 57.499 57.345 0.013 0.000 1.295 90 W CB 0.343 29.806 29.460 0.006 0.000 1.129 90 W HN 0.460 nan 8.180 nan 0.000 0.630 91 G N -0.836 108.067 108.800 0.172 0.000 3.126 91 G HA2 0.007 3.965 3.960 -0.002 0.000 0.224 91 G HA3 0.007 3.965 3.960 -0.002 0.000 0.224 91 G C 0.484 175.424 174.900 0.066 0.000 1.142 91 G CA -0.277 44.893 45.100 0.117 0.000 0.759 91 G HN -0.094 nan 8.290 nan 0.000 0.550 92 E N 0.571 120.792 120.200 0.036 0.000 2.409 92 E HA 0.017 4.366 4.350 -0.002 0.000 0.257 92 E C 1.135 177.750 176.600 0.025 0.000 1.150 92 E CA -0.277 56.132 56.400 0.015 0.000 0.942 92 E CB 0.987 30.679 29.700 -0.013 0.000 0.979 92 E HN 0.392 nan 8.360 nan 0.000 0.447 93 E N 1.394 121.608 120.200 0.023 0.000 2.070 93 E HA -0.274 4.075 4.350 -0.002 0.000 0.197 93 E C 1.005 177.636 176.600 0.053 0.000 1.004 93 E CA 1.745 58.165 56.400 0.034 0.000 0.805 93 E CB 0.171 29.884 29.700 0.022 0.000 0.744 93 E HN 0.391 nan 8.360 nan 0.000 0.451 94 E N 0.288 120.520 120.200 0.053 0.000 2.110 94 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 94 E C 2.182 178.847 176.600 0.109 0.000 0.988 94 E CA 1.321 57.782 56.400 0.101 0.000 0.804 94 E CB -0.092 29.675 29.700 0.112 0.000 0.745 94 E HN 0.127 nan 8.360 nan 0.000 0.458 95 S N 0.841 116.564 115.700 0.037 0.000 2.368 95 S HA -0.197 4.271 4.470 -0.002 0.000 0.225 95 S C 1.847 176.500 174.600 0.089 0.000 1.030 95 S CA 1.070 59.281 58.200 0.019 0.000 0.999 95 S CB -0.233 62.950 63.200 -0.029 0.000 0.844 95 S HN 0.309 nan 8.310 nan 0.000 0.459 96 Q N 0.624 120.476 119.800 0.086 0.000 2.291 96 Q HA -0.095 4.244 4.340 -0.002 0.000 0.206 96 Q C 1.822 177.870 176.000 0.080 0.000 0.976 96 Q CA 0.895 56.749 55.803 0.084 0.000 0.875 96 Q CB -0.154 28.625 28.738 0.069 0.000 0.927 96 Q HN 0.602 nan 8.270 nan 0.000 0.450 97 R N -1.077 119.482 120.500 0.098 0.000 2.427 97 R HA 0.260 4.599 4.340 -0.002 0.000 0.262 97 R C 0.668 177.028 176.300 0.100 0.000 0.943 97 R CA 0.609 56.777 56.100 0.113 0.000 1.081 97 R CB 0.436 30.819 30.300 0.139 0.000 1.166 97 R HN 0.132 nan 8.270 nan 0.000 0.534 98 G N 0.526 109.346 108.800 0.034 0.000 2.159 98 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.227 98 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.227 98 G C -0.468 174.237 174.900 -0.325 0.000 0.986 98 G CA -0.175 44.844 45.100 -0.135 0.000 0.651 98 G HN 0.431 nan 8.290 nan 0.000 0.523 99 Y N 0.208 120.541 120.300 0.056 0.000 2.495 99 Y HA 0.358 4.908 4.550 -0.001 0.000 0.362 99 Y C -1.315 174.563 175.900 -0.036 0.000 0.956 99 Y CA -1.572 56.567 58.100 0.065 0.000 1.127 99 Y CB 1.469 40.033 38.460 0.174 0.000 1.173 99 Y HN 0.103 nan 8.280 nan 0.000 0.639 100 P HA -0.199 nan 4.420 nan 0.000 0.223 100 P C 1.644 178.731 177.300 -0.355 0.000 1.151 100 P CA 1.272 64.171 63.100 -0.337 0.000 0.787 100 P CB 0.121 31.353 31.700 -0.780 0.000 0.788 101 M N -1.857 117.568 119.600 -0.291 0.000 2.460 101 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 101 M C 0.522 176.557 176.300 -0.441 0.000 1.071 101 M CA 1.753 56.830 55.300 -0.372 0.000 1.096 101 M CB -1.680 30.678 32.600 -0.402 0.000 1.408 101 M HN 0.037 nan 8.290 nan 0.000 0.463 102 H N 1.714 120.779 119.070 -0.010 0.000 2.488 102 H HA 0.331 4.885 4.556 -0.003 0.000 0.294 102 H C 0.142 175.450 175.328 -0.034 0.000 1.088 102 H CA 0.040 56.085 56.048 -0.006 0.000 1.086 102 H CB -0.268 29.491 29.762 -0.005 0.000 1.569 102 H HN 0.457 nan 8.280 nan 0.000 0.548 103 S N -0.089 115.596 115.700 -0.024 0.000 2.515 103 S HA 0.287 4.755 4.470 -0.002 0.000 0.285 103 S C 1.513 176.099 174.600 -0.022 0.000 1.265 103 S CA 0.373 58.542 58.200 -0.052 0.000 1.079 103 S CB 0.870 63.974 63.200 -0.159 0.000 0.877 103 S HN 0.621 nan 8.310 nan 0.000 0.493 104 G N 1.958 110.745 108.800 -0.022 0.000 2.176 104 G HA2 0.272 4.230 3.960 -0.002 0.000 0.253 104 G HA3 0.272 4.230 3.960 -0.002 0.000 0.253 104 G C 0.764 175.629 174.900 -0.060 0.000 0.979 104 G CA -0.081 44.992 45.100 -0.045 0.000 0.641 104 G HN 2.418 nan 8.290 nan 0.000 0.530 105 G N -1.475 107.312 108.800 -0.023 0.000 2.339 105 G HA2 0.457 4.415 3.960 -0.002 0.000 0.381 105 G HA3 0.457 4.415 3.960 -0.002 0.000 0.381 105 G C -0.220 174.699 174.900 0.031 0.000 1.400 105 G CA 0.073 45.154 45.100 -0.032 0.000 1.002 105 G HN 1.321 nan 8.290 nan 0.000 0.633 106 M N 1.305 120.904 119.600 -0.002 0.000 2.290 106 M HA 0.323 4.801 4.480 -0.002 0.000 0.356 106 M C 1.354 177.765 176.300 0.185 0.000 1.448 106 M CA 0.870 56.205 55.300 0.059 0.000 0.993 106 M CB -0.398 32.167 32.600 -0.058 0.000 1.934 106 M HN 1.099 nan 8.290 nan 0.000 0.461 107 L N 3.489 124.978 121.223 0.443 0.000 4.625 107 L HA -0.280 4.058 4.340 -0.002 0.000 0.428 107 L C 1.266 178.256 176.870 0.202 0.000 1.129 107 L CA 0.408 55.409 54.840 0.268 0.000 0.978 107 L CB -2.615 39.577 42.059 0.222 0.000 2.043 107 L HN 1.014 nan 8.230 nan 0.000 0.847 108 G N 0.113 109.015 108.800 0.170 0.000 2.470 108 G HA2 0.013 3.971 3.960 -0.002 0.000 0.220 108 G HA3 0.013 3.971 3.960 -0.002 0.000 0.220 108 G C 1.308 176.308 174.900 0.166 0.000 1.121 108 G CA 0.899 46.112 45.100 0.189 0.000 0.766 108 G HN 0.590 nan 8.290 nan 0.000 0.553 109 G N -0.769 108.040 108.800 0.016 0.000 2.623 109 G HA2 -0.024 3.934 3.960 -0.002 0.000 0.214 109 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.214 109 G C 0.407 175.279 174.900 -0.048 0.000 1.138 109 G CA -0.246 44.800 45.100 -0.089 0.000 0.794 109 G HN 0.302 nan 8.290 nan 0.000 0.535 110 W N 2.810 123.982 121.300 -0.214 0.000 2.365 110 W HA 0.529 5.186 4.660 -0.005 0.000 0.371 110 W C 0.746 176.983 176.519 -0.469 0.000 1.006 110 W CA -1.831 55.337 57.345 -0.295 0.000 1.528 110 W CB 0.337 29.640 29.460 -0.263 0.000 1.497 110 W HN -0.033 nan 8.180 nan 0.000 0.367 111 K N 3.747 123.834 120.400 -0.521 0.000 2.108 111 K HA 0.059 4.377 4.320 -0.002 0.000 0.204 111 K C 0.313 176.423 176.600 -0.816 0.000 1.036 111 K CA 0.211 55.838 56.287 -1.101 0.000 0.965 111 K CB -0.352 31.659 32.500 -0.814 0.000 0.804 111 K HN -0.044 nan 8.250 nan 0.000 0.454 112 F N 3.271 123.042 119.950 -0.299 0.000 2.569 112 F HA -0.145 4.380 4.527 -0.003 0.000 0.395 112 F C 1.293 177.007 175.800 -0.144 0.000 1.028 112 F CA 0.780 58.675 58.000 -0.174 0.000 1.158 112 F CB -0.415 38.564 39.000 -0.036 0.000 1.023 112 F HN 0.384 nan 8.300 nan 0.000 0.547 113 S N 0.723 116.413 115.700 -0.017 0.000 3.146 113 S HA -0.366 4.103 4.470 -0.002 0.000 0.285 113 S C 1.257 175.700 174.600 -0.262 0.000 1.293 113 S CA 1.232 59.405 58.200 -0.045 0.000 1.137 113 S CB -1.908 61.367 63.200 0.126 0.000 1.357 113 S HN 0.733 nan 8.310 nan 0.000 0.678 114 N N 1.804 120.080 118.700 -0.706 0.000 2.418 114 N HA 0.300 5.038 4.740 -0.002 0.000 0.199 114 N C 1.106 176.349 175.510 -0.444 0.000 1.044 114 N CA 1.444 53.911 53.050 -0.973 0.000 0.943 114 N CB -0.418 36.999 38.487 -1.783 0.000 1.154 114 N HN 0.846 nan 8.380 nan 0.000 0.467 115 F N -1.636 118.100 119.950 -0.357 0.000 2.856 115 F HA 0.562 5.086 4.527 -0.004 0.000 0.338 115 F C 0.168 175.885 175.800 -0.139 0.000 1.100 115 F CA -0.749 57.125 58.000 -0.209 0.000 1.150 115 F CB -0.199 38.685 39.000 -0.195 0.000 1.101 115 F HN -0.152 nan 8.300 nan 0.000 0.548 116 K N 1.498 121.666 120.400 -0.387 0.000 2.259 116 K HA 0.223 4.541 4.320 -0.002 0.000 0.249 116 K C -0.828 175.737 176.600 -0.058 0.000 0.942 116 K CA -0.773 55.411 56.287 -0.172 0.000 0.816 116 K CB 1.122 33.442 32.500 -0.300 0.000 1.155 116 K HN -0.132 nan 8.250 nan 0.000 0.428 117 D N 1.942 122.361 120.400 0.031 0.000 2.533 117 D HA 0.012 4.650 4.640 -0.002 0.000 0.236 117 D C 0.457 176.850 176.300 0.154 0.000 1.137 117 D CA 0.586 54.628 54.000 0.069 0.000 0.867 117 D CB 1.029 41.886 40.800 0.094 0.000 1.170 117 D HN 0.701 nan 8.370 nan 0.000 0.474 118 G N 0.346 109.160 108.800 0.023 0.000 2.531 118 G HA2 0.298 4.256 3.960 -0.002 0.000 0.253 118 G HA3 0.298 4.256 3.960 -0.002 0.000 0.253 118 G C 1.054 175.687 174.900 -0.444 0.000 1.439 118 G CA -0.068 44.945 45.100 -0.146 0.000 1.056 118 G HN 0.384 nan 8.290 nan 0.000 0.555 119 V N -3.281 116.144 119.914 -0.815 0.000 3.647 119 V HA 0.351 4.470 4.120 -0.002 0.000 0.279 119 V C 0.558 176.536 176.094 -0.193 0.000 1.314 119 V CA 0.057 61.734 62.300 -1.037 0.000 1.125 119 V CB -0.608 30.369 31.823 -1.409 0.000 0.907 119 V HN 0.276 nan 8.190 nan 0.000 0.434 120 F N 3.692 123.523 119.950 -0.199 0.000 2.705 120 F HA 0.599 5.125 4.527 -0.003 0.000 0.355 120 F C 0.936 176.777 175.800 0.067 0.000 1.172 120 F CA -0.552 57.410 58.000 -0.063 0.000 1.332 120 F CB -1.287 37.627 39.000 -0.144 0.000 1.621 120 F HN 0.493 nan 8.300 nan 0.000 0.605 121 S N -2.476 113.432 115.700 0.346 0.000 2.638 121 S HA 0.405 4.873 4.470 -0.002 0.000 0.274 121 S C 0.733 175.538 174.600 0.341 0.000 1.157 121 S CA -0.934 57.473 58.200 0.344 0.000 0.826 121 S CB 1.924 65.291 63.200 0.278 0.000 1.139 121 S HN 0.219 nan 8.310 nan 0.000 0.474 122 E N -0.343 120.021 120.200 0.273 0.000 2.110 122 E HA 0.017 4.365 4.350 -0.002 0.000 0.193 122 E C -0.075 176.628 176.600 0.170 0.000 0.988 122 E CA 1.242 57.775 56.400 0.222 0.000 0.804 122 E CB -0.008 29.792 29.700 0.166 0.000 0.745 122 E HN 0.410 nan 8.360 nan 0.000 0.458 123 V N 0.668 120.674 119.914 0.154 0.000 2.841 123 V HA 0.359 4.478 4.120 -0.002 0.000 0.310 123 V C -0.806 175.380 176.094 0.152 0.000 1.090 123 V CA -0.986 61.336 62.300 0.036 0.000 0.930 123 V CB 1.522 33.347 31.823 0.003 0.000 1.014 123 V HN 0.140 nan 8.190 nan 0.000 0.425 124 F N 0.539 120.540 119.950 0.086 0.000 2.650 124 F HA 0.727 5.254 4.527 -0.001 0.000 0.320 124 F C -0.654 175.259 175.800 0.189 0.000 1.091 124 F CA -0.915 57.161 58.000 0.127 0.000 0.962 124 F CB 1.573 40.602 39.000 0.049 0.000 1.363 124 F HN 0.625 nan 8.300 nan 0.000 0.482 125 H N 0.864 120.185 119.070 0.419 0.000 2.469 125 H HA 0.724 5.278 4.556 -0.002 0.000 0.342 125 H C -1.827 173.751 175.328 0.416 0.000 1.115 125 H CA -0.699 55.515 56.048 0.276 0.000 1.204 125 H CB 2.010 31.887 29.762 0.191 0.000 1.492 125 H HN 0.629 nan 8.280 nan 0.000 0.499 126 V N 6.925 126.799 119.914 -0.067 0.000 2.444 126 V HA 0.123 4.241 4.120 -0.002 0.000 0.294 126 V C 0.215 176.220 176.094 -0.148 0.000 1.022 126 V CA -1.135 61.220 62.300 0.092 0.000 0.850 126 V CB 1.422 33.364 31.823 0.198 0.000 0.992 126 V HN 0.837 nan 8.190 nan 0.000 0.426 127 N N 3.539 122.260 118.700 0.035 0.000 2.503 127 N HA 0.127 4.866 4.740 -0.002 0.000 0.267 127 N C 0.058 175.612 175.510 0.073 0.000 1.214 127 N CA -0.353 52.749 53.050 0.087 0.000 0.959 127 N CB 0.726 39.297 38.487 0.139 0.000 1.142 127 N HN 0.763 nan 8.380 nan 0.000 0.455 128 E N -0.844 119.405 120.200 0.082 0.000 2.210 128 E HA -0.261 4.088 4.350 -0.002 0.000 0.201 128 E C 0.569 177.222 176.600 0.088 0.000 1.339 128 E CA 0.374 56.838 56.400 0.107 0.000 0.699 128 E CB -1.365 28.454 29.700 0.199 0.000 1.126 128 E HN 0.735 nan 8.360 nan 0.000 0.355 129 A N 0.764 123.606 122.820 0.038 0.000 1.933 129 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 129 A C 1.756 179.355 177.584 0.026 0.000 1.175 129 A CA 1.792 53.847 52.037 0.030 0.000 0.628 129 A CB -0.019 18.975 19.000 -0.009 0.000 0.814 129 A HN 0.347 nan 8.150 nan 0.000 0.444 130 D N 0.007 120.411 120.400 0.007 0.000 2.149 130 D HA -0.078 4.561 4.640 -0.002 0.000 0.198 130 D C 2.145 178.421 176.300 -0.039 0.000 0.990 130 D CA 1.588 55.578 54.000 -0.016 0.000 0.839 130 D CB -0.310 40.475 40.800 -0.026 0.000 0.948 130 D HN 0.445 nan 8.370 nan 0.000 0.460 131 A N 0.255 123.050 122.820 -0.042 0.000 2.016 131 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 131 A C 1.799 179.370 177.584 -0.022 0.000 1.162 131 A CA 0.931 52.884 52.037 -0.140 0.000 0.662 131 A CB 0.034 18.909 19.000 -0.209 0.000 0.812 131 A HN 0.078 nan 8.150 nan 0.000 0.450 132 N N -0.977 117.784 118.700 0.101 0.000 2.197 132 N HA 0.260 4.999 4.740 -0.002 0.000 0.201 132 N C -0.527 175.064 175.510 0.134 0.000 1.148 132 N CA 0.215 53.375 53.050 0.183 0.000 0.883 132 N CB 0.595 39.215 38.487 0.223 0.000 1.012 132 N HN 0.335 nan 8.380 nan 0.000 0.507 133 L N 0.829 122.103 121.223 0.085 0.000 2.333 133 L HA 0.652 4.991 4.340 -0.002 0.000 0.280 133 L C -0.244 176.651 176.870 0.043 0.000 1.004 133 L CA -0.895 53.992 54.840 0.079 0.000 0.820 133 L CB 1.957 44.060 42.059 0.074 0.000 1.247 133 L HN -0.144 nan 8.230 nan 0.000 0.416 134 A N 4.356 127.202 122.820 0.044 0.000 2.306 134 A HA 0.687 5.006 4.320 -0.002 0.000 0.314 134 A C -0.299 177.299 177.584 0.024 0.000 1.164 134 A CA -0.566 51.485 52.037 0.022 0.000 0.822 134 A CB 0.651 19.662 19.000 0.018 0.000 1.130 134 A HN 0.683 nan 8.150 nan 0.000 0.496 135 L N 1.701 122.932 121.223 0.013 0.000 2.456 135 L HA 0.096 4.435 4.340 -0.002 0.000 0.272 135 L C 0.203 177.083 176.870 0.018 0.000 1.189 135 L CA -0.444 54.405 54.840 0.015 0.000 0.846 135 L CB 0.474 42.538 42.059 0.008 0.000 1.111 135 L HN 0.697 nan 8.230 nan 0.000 0.475 136 L N 6.400 127.637 121.223 0.023 0.000 2.433 136 L HA 0.293 4.632 4.340 -0.002 0.000 0.275 136 L C -2.088 174.794 176.870 0.019 0.000 1.128 136 L CA -0.969 53.885 54.840 0.024 0.000 0.875 136 L CB 0.149 42.227 42.059 0.031 0.000 1.171 136 L HN 0.313 nan 8.230 nan 0.000 0.463 137 P HA 0.152 nan 4.420 nan 0.000 0.268 137 P C 0.102 177.412 177.300 0.017 0.000 1.205 137 P CA -0.115 62.994 63.100 0.014 0.000 0.771 137 P CB 0.512 32.219 31.700 0.012 0.000 0.858 138 R N 1.870 122.380 120.500 0.017 0.000 2.193 138 R HA -0.101 4.237 4.340 -0.002 0.000 0.229 138 R C 0.770 177.082 176.300 0.020 0.000 1.110 138 R CA 1.360 57.471 56.100 0.019 0.000 0.988 138 R CB -0.373 29.936 30.300 0.016 0.000 0.871 138 R HN 0.624 nan 8.270 nan 0.000 0.458 139 D N 0.108 120.520 120.400 0.019 0.000 2.325 139 D HA 0.035 4.674 4.640 -0.002 0.000 0.225 139 D C 0.306 176.619 176.300 0.022 0.000 1.096 139 D CA 0.089 54.101 54.000 0.020 0.000 0.844 139 D CB -0.009 40.802 40.800 0.019 0.000 0.925 139 D HN 0.131 nan 8.370 nan 0.000 0.513 140 I N 0.530 121.113 120.570 0.022 0.000 2.436 140 I HA 0.227 4.396 4.170 -0.002 0.000 0.289 140 I C 0.193 176.326 176.117 0.028 0.000 1.010 140 I CA -1.088 60.226 61.300 0.023 0.000 1.098 140 I CB 1.850 39.861 38.000 0.019 0.000 1.266 140 I HN -0.371 nan 8.210 nan 0.000 0.434 141 K N 6.492 126.910 120.400 0.030 0.000 2.436 141 K HA 0.114 4.432 4.320 -0.002 0.000 0.275 141 K C -1.672 174.948 176.600 0.034 0.000 0.999 141 K CA -1.144 55.163 56.287 0.034 0.000 0.980 141 K CB 0.549 33.069 32.500 0.034 0.000 0.919 141 K HN 0.271 nan 8.250 nan 0.000 0.484 142 P HA -0.186 nan 4.420 nan 0.000 0.216 142 P C 0.349 177.670 177.300 0.034 0.000 1.150 142 P CA 1.342 64.464 63.100 0.037 0.000 0.837 142 P CB 0.264 31.986 31.700 0.036 0.000 0.786 143 E N -0.630 119.589 120.200 0.032 0.000 2.110 143 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 143 E C 1.616 178.236 176.600 0.034 0.000 0.988 143 E CA 1.211 57.631 56.400 0.034 0.000 0.804 143 E CB -0.740 28.980 29.700 0.034 0.000 0.745 143 E HN 0.289 nan 8.360 nan 0.000 0.458 144 D N 0.086 120.505 120.400 0.032 0.000 2.149 144 D HA -0.051 4.587 4.640 -0.002 0.000 0.201 144 D C 1.803 178.113 176.300 0.016 0.000 0.972 144 D CA 1.339 55.357 54.000 0.029 0.000 0.835 144 D CB -0.306 40.512 40.800 0.032 0.000 0.966 144 D HN 0.208 nan 8.370 nan 0.000 0.476 145 A N 0.527 123.357 122.820 0.017 0.000 1.969 145 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 145 A C 2.261 179.850 177.584 0.008 0.000 1.169 145 A CA 0.844 52.886 52.037 0.008 0.000 0.635 145 A CB -0.685 18.326 19.000 0.018 0.000 0.810 145 A HN 0.188 nan 8.150 nan 0.000 0.445 146 V N -0.117 119.808 119.914 0.019 0.000 2.867 146 V HA -0.186 3.932 4.120 -0.002 0.000 0.260 146 V C 2.057 178.154 176.094 0.005 0.000 1.099 146 V CA 1.871 64.183 62.300 0.020 0.000 1.122 146 V CB -0.567 31.277 31.823 0.034 0.000 0.708 146 V HN 0.533 nan 8.190 nan 0.000 0.490 147 M N -1.003 118.595 119.600 -0.003 0.000 2.476 147 M HA 0.024 4.502 4.480 -0.002 0.000 0.262 147 M C 1.947 178.212 176.300 -0.059 0.000 1.079 147 M CA 1.342 56.630 55.300 -0.020 0.000 1.104 147 M CB -0.803 31.789 32.600 -0.013 0.000 1.409 147 M HN 0.340 nan 8.290 nan 0.000 0.467 148 L N -0.751 120.436 121.223 -0.061 0.000 2.156 148 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 148 L C 2.418 179.245 176.870 -0.072 0.000 1.095 148 L CA 0.647 55.429 54.840 -0.096 0.000 0.770 148 L CB -0.582 41.432 42.059 -0.076 0.000 0.914 148 L HN 0.235 nan 8.230 nan 0.000 0.439 149 S N -0.629 115.053 115.700 -0.030 0.000 2.383 149 S HA -0.216 4.253 4.470 -0.002 0.000 0.229 149 S C 1.427 176.019 174.600 -0.012 0.000 1.030 149 S CA 1.922 60.121 58.200 -0.001 0.000 1.002 149 S CB -0.047 63.163 63.200 0.017 0.000 0.829 149 S HN 0.532 nan 8.310 nan 0.000 0.467 150 D N -1.416 118.968 120.400 -0.026 0.000 2.464 150 D HA 0.159 4.797 4.640 -0.002 0.000 0.272 150 D C 1.670 177.942 176.300 -0.046 0.000 1.224 150 D CA 0.157 54.139 54.000 -0.031 0.000 1.118 150 D CB -0.476 40.346 40.800 0.037 0.000 1.710 150 D HN 0.014 nan 8.370 nan 0.000 0.479 151 M N 0.908 120.484 119.600 -0.040 0.000 2.067 151 M HA -0.036 4.443 4.480 -0.002 0.000 0.260 151 M C 2.248 178.499 176.300 -0.081 0.000 1.069 151 M CA 1.093 56.369 55.300 -0.040 0.000 1.117 151 M CB -0.894 31.690 32.600 -0.027 0.000 1.334 151 M HN -0.016 nan 8.290 nan 0.000 0.407 152 V N -0.265 119.550 119.914 -0.164 0.000 2.307 152 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 152 V C 2.599 178.483 176.094 -0.351 0.000 1.045 152 V CA 2.264 64.349 62.300 -0.359 0.000 1.024 152 V CB -1.079 30.442 31.823 -0.504 0.000 0.651 152 V HN 0.538 nan 8.190 nan 0.000 0.449 153 T N -0.860 113.562 114.554 -0.220 0.000 2.821 153 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 153 T C 1.886 176.593 174.700 0.013 0.000 1.046 153 T CA 2.399 64.427 62.100 -0.120 0.000 1.139 153 T CB -0.288 68.519 68.868 -0.102 0.000 0.871 153 T HN 0.588 nan 8.240 nan 0.000 0.454 154 T N 0.443 114.999 114.554 0.002 0.000 2.770 154 T HA 0.078 4.426 4.350 -0.002 0.000 0.263 154 T C 2.058 176.836 174.700 0.131 0.000 1.039 154 T CA 1.243 63.379 62.100 0.060 0.000 1.142 154 T CB -1.014 67.855 68.868 0.001 0.000 0.868 154 T HN 0.517 nan 8.240 nan 0.000 0.435 155 G N 0.930 109.801 108.800 0.118 0.000 2.446 155 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.217 155 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.217 155 G C 1.253 176.324 174.900 0.284 0.000 1.168 155 G CA 0.495 45.696 45.100 0.168 0.000 0.771 155 G HN 0.375 nan 8.290 nan 0.000 0.551 156 F N 0.446 120.396 119.950 -0.000 0.000 2.171 156 F HA 0.035 4.560 4.527 -0.003 0.000 0.300 156 F C 2.369 178.208 175.800 0.065 0.000 1.090 156 F CA 0.869 58.877 58.000 0.013 0.000 1.293 156 F CB -1.032 37.964 39.000 -0.007 0.000 1.013 156 F HN 0.245 nan 8.300 nan 0.000 0.486 157 H N -0.237 118.936 119.070 0.171 0.000 2.421 157 H HA -0.034 4.520 4.556 -0.003 0.000 0.298 157 H C 2.442 177.811 175.328 0.068 0.000 1.087 157 H CA 1.399 57.503 56.048 0.093 0.000 1.330 157 H CB -0.671 29.129 29.762 0.064 0.000 1.388 157 H HN 0.210 nan 8.280 nan 0.000 0.526 158 G N -0.261 108.571 108.800 0.053 0.000 2.440 158 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 158 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 158 G C 1.911 176.785 174.900 -0.043 0.000 1.154 158 G CA 1.015 46.109 45.100 -0.010 0.000 0.767 158 G HN 0.583 nan 8.290 nan 0.000 0.552 159 A N 0.747 123.551 122.820 -0.028 0.000 1.898 159 A HA 0.044 4.363 4.320 -0.002 0.000 0.216 159 A C 2.156 179.698 177.584 -0.070 0.000 1.181 159 A CA 1.861 53.864 52.037 -0.057 0.000 0.620 159 A CB -0.360 18.573 19.000 -0.112 0.000 0.819 159 A HN 0.443 nan 8.150 nan 0.000 0.442 160 E N -0.078 120.081 120.200 -0.069 0.000 2.051 160 E HA -0.159 4.189 4.350 -0.002 0.000 0.192 160 E C 1.901 178.398 176.600 -0.170 0.000 0.991 160 E CA 1.246 57.597 56.400 -0.082 0.000 0.799 160 E CB -0.308 29.386 29.700 -0.010 0.000 0.748 160 E HN 0.600 nan 8.360 nan 0.000 0.449 161 L N 0.352 121.406 121.223 -0.281 0.000 2.131 161 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 161 L C 2.284 179.033 176.870 -0.202 0.000 1.092 161 L CA 0.748 55.397 54.840 -0.318 0.000 0.759 161 L CB -0.280 41.611 42.059 -0.280 0.000 0.903 161 L HN 0.139 nan 8.230 nan 0.000 0.435 162 A N -0.636 122.142 122.820 -0.070 0.000 2.235 162 A HA -0.110 4.208 4.320 -0.002 0.000 0.208 162 A C 1.042 178.635 177.584 0.015 0.000 1.172 162 A CA 0.579 52.633 52.037 0.028 0.000 0.786 162 A CB -0.534 18.483 19.000 0.027 0.000 0.804 162 A HN 0.601 nan 8.150 nan 0.000 0.479 163 N N -0.972 117.699 118.700 -0.047 0.000 2.740 163 N HA -0.160 4.579 4.740 -0.002 0.000 0.248 163 N C -0.513 174.997 175.510 0.000 0.000 1.062 163 N CA 0.608 53.640 53.050 -0.030 0.000 0.704 163 N CB -2.068 36.416 38.487 -0.004 0.000 0.968 163 N HN 0.548 nan 8.380 nan 0.000 0.547 164 I N 0.335 120.900 120.570 -0.010 0.000 2.618 164 I HA -0.025 4.144 4.170 -0.002 0.000 0.284 164 I C 0.958 177.072 176.117 -0.004 0.000 1.146 164 I CA 0.333 61.631 61.300 -0.003 0.000 1.425 164 I CB 0.437 38.427 38.000 -0.017 0.000 1.383 164 I HN 0.042 nan 8.210 nan 0.000 0.562 165 K N 6.293 126.695 120.400 0.004 0.000 2.295 165 K HA 0.540 4.859 4.320 -0.002 0.000 0.239 165 K C -0.640 175.959 176.600 -0.001 0.000 0.991 165 K CA -1.107 55.182 56.287 0.003 0.000 0.845 165 K CB 1.423 33.929 32.500 0.009 0.000 1.197 165 K HN 0.428 nan 8.250 nan 0.000 0.441 166 L N 1.302 122.523 121.223 -0.003 0.000 2.628 166 L HA -0.030 4.309 4.340 -0.002 0.000 0.274 166 L C 1.368 178.236 176.870 -0.004 0.000 1.209 166 L CA 1.207 56.043 54.840 -0.006 0.000 0.930 166 L CB -0.477 41.578 42.059 -0.006 0.000 1.183 166 L HN 1.065 nan 8.230 nan 0.000 0.492 167 G N 1.755 110.550 108.800 -0.007 0.000 2.179 167 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.260 167 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.260 167 G C 0.177 175.080 174.900 0.005 0.000 0.977 167 G CA -0.108 44.990 45.100 -0.004 0.000 0.641 167 G HN 0.626 nan 8.290 nan 0.000 0.533 168 D N 1.298 121.704 120.400 0.010 0.000 2.472 168 D HA 0.400 5.039 4.640 -0.002 0.000 0.237 168 D C 0.814 177.133 176.300 0.032 0.000 1.141 168 D CA 0.832 54.847 54.000 0.024 0.000 0.875 168 D CB 0.709 41.525 40.800 0.026 0.000 1.192 168 D HN 0.118 nan 8.370 nan 0.000 0.450 169 T N 1.638 116.226 114.554 0.057 0.000 2.780 169 T HA 0.404 4.753 4.350 -0.002 0.000 0.294 169 T C 0.037 174.810 174.700 0.122 0.000 0.949 169 T CA -0.500 61.657 62.100 0.096 0.000 1.074 169 T CB 0.820 69.773 68.868 0.143 0.000 0.910 169 T HN -0.021 nan 8.240 nan 0.000 0.501 170 V N 2.524 122.523 119.914 0.141 0.000 2.735 170 V HA 0.493 4.611 4.120 -0.002 0.000 0.310 170 V C -0.203 176.021 176.094 0.217 0.000 1.061 170 V CA -0.992 61.386 62.300 0.130 0.000 0.913 170 V CB 2.089 33.952 31.823 0.068 0.000 1.005 170 V HN 1.046 nan 8.190 nan 0.000 0.428 171 C N 4.854 124.252 119.300 0.163 0.000 2.351 171 C HA 0.805 5.264 4.460 -0.002 0.000 0.326 171 C C -0.275 174.769 174.990 0.090 0.000 1.272 171 C CA -0.209 58.907 59.018 0.162 0.000 1.650 171 C CB 0.599 28.381 27.740 0.071 0.000 2.257 171 C HN 0.709 nan 8.230 nan 0.000 0.505 172 V N 8.062 128.031 119.914 0.093 0.000 2.357 172 V HA 0.412 4.531 4.120 -0.002 0.000 0.284 172 V C 0.011 176.135 176.094 0.051 0.000 1.018 172 V CA -0.173 62.160 62.300 0.055 0.000 0.841 172 V CB 1.223 33.078 31.823 0.053 0.000 0.991 172 V HN 0.737 nan 8.190 nan 0.000 0.437 173 I N 4.608 125.189 120.570 0.019 0.000 2.312 173 I HA 0.707 4.876 4.170 -0.002 0.000 0.290 173 I C 0.741 176.868 176.117 0.017 0.000 1.008 173 I CA -0.115 61.194 61.300 0.014 0.000 1.226 173 I CB 1.280 39.266 38.000 -0.023 0.000 1.371 173 I HN 0.846 nan 8.210 nan 0.000 0.468 174 G N 6.819 115.642 108.800 0.040 0.000 3.434 174 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.686 174 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.686 174 G C -0.581 174.353 174.900 0.056 0.000 1.099 174 G CA -0.690 44.438 45.100 0.047 0.000 0.931 174 G HN 0.887 nan 8.290 nan 0.000 0.520 175 I N 0.991 121.600 120.570 0.066 0.000 3.061 175 I HA 0.583 4.752 4.170 -0.002 0.000 0.341 175 I C 0.936 177.096 176.117 0.071 0.000 1.457 175 I CA -0.332 61.009 61.300 0.068 0.000 0.921 175 I CB 0.383 38.427 38.000 0.074 0.000 1.845 175 I HN 0.675 nan 8.210 nan 0.000 0.535 176 G N 2.539 111.379 108.800 0.067 0.000 2.525 176 G HA2 0.288 4.247 3.960 -0.002 0.000 0.276 176 G HA3 0.288 4.247 3.960 -0.002 0.000 0.276 176 G C -1.263 173.675 174.900 0.063 0.000 1.388 176 G CA -0.696 44.445 45.100 0.068 0.000 1.050 176 G HN 0.231 nan 8.290 nan 0.000 0.520 177 P HA -0.099 nan 4.420 nan 0.000 0.216 177 P C 2.015 179.332 177.300 0.028 0.000 1.150 177 P CA 0.879 64.009 63.100 0.050 0.000 0.837 177 P CB -0.019 31.711 31.700 0.051 0.000 0.786 178 V N 0.620 120.555 119.914 0.036 0.000 2.358 178 V HA -0.148 3.970 4.120 -0.002 0.000 0.246 178 V C 2.886 179.004 176.094 0.039 0.000 1.047 178 V CA 2.466 64.788 62.300 0.036 0.000 1.035 178 V CB -1.908 29.943 31.823 0.047 0.000 0.658 178 V HN 0.168 nan 8.190 nan 0.000 0.452 179 G N -0.280 108.546 108.800 0.043 0.000 2.418 179 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 179 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 179 G C 1.604 176.525 174.900 0.035 0.000 1.158 179 G CA 0.909 46.035 45.100 0.044 0.000 0.771 179 G HN 0.455 nan 8.290 nan 0.000 0.545 180 L N 0.004 121.245 121.223 0.031 0.000 2.042 180 L HA -0.082 4.257 4.340 -0.002 0.000 0.210 180 L C 3.004 179.795 176.870 -0.132 0.000 1.076 180 L CA 0.845 55.690 54.840 0.008 0.000 0.749 180 L CB -0.289 41.804 42.059 0.056 0.000 0.893 180 L HN 0.169 nan 8.230 nan 0.000 0.432 181 M N -1.230 118.313 119.600 -0.094 0.000 2.394 181 M HA -0.098 4.381 4.480 -0.002 0.000 0.264 181 M C 2.393 178.760 176.300 0.113 0.000 1.073 181 M CA 1.137 56.428 55.300 -0.015 0.000 1.111 181 M CB -0.874 31.743 32.600 0.029 0.000 1.401 181 M HN 0.138 nan 8.290 nan 0.000 0.448 182 S N 0.350 116.082 115.700 0.055 0.000 2.387 182 S HA -0.056 4.413 4.470 -0.002 0.000 0.226 182 S C 2.124 176.712 174.600 -0.021 0.000 1.026 182 S CA 0.822 59.037 58.200 0.026 0.000 0.972 182 S CB -0.127 63.092 63.200 0.032 0.000 0.814 182 S HN 0.254 nan 8.310 nan 0.000 0.477 183 V N 2.137 122.052 119.914 0.001 0.000 2.295 183 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 183 V C 2.663 178.758 176.094 0.002 0.000 1.049 183 V CA 1.814 64.125 62.300 0.017 0.000 1.024 183 V CB -1.214 30.651 31.823 0.070 0.000 0.648 183 V HN 0.535 nan 8.190 nan 0.000 0.447 184 A N 0.460 123.267 122.820 -0.021 0.000 1.902 184 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 184 A C 2.423 179.916 177.584 -0.152 0.000 1.181 184 A CA 2.064 54.122 52.037 0.036 0.000 0.623 184 A CB -1.286 17.707 19.000 -0.010 0.000 0.818 184 A HN 0.536 nan 8.150 nan 0.000 0.443 185 G N -0.539 107.931 108.800 -0.550 0.000 2.421 185 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.216 185 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.216 185 G C 1.786 176.439 174.900 -0.411 0.000 1.171 185 G CA 1.547 46.017 45.100 -1.049 0.000 0.775 185 G HN 0.828 nan 8.290 nan 0.000 0.543 186 A N 0.900 123.597 122.820 -0.205 0.000 1.908 186 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 186 A C 2.177 179.712 177.584 -0.083 0.000 1.181 186 A CA 1.947 53.922 52.037 -0.103 0.000 0.627 186 A CB -0.723 18.248 19.000 -0.048 0.000 0.818 186 A HN 0.497 nan 8.150 nan 0.000 0.445 187 N N -1.532 117.126 118.700 -0.069 0.000 2.188 187 N HA -0.182 4.557 4.740 -0.002 0.000 0.184 187 N C 1.298 176.726 175.510 -0.137 0.000 1.018 187 N CA 1.209 54.211 53.050 -0.081 0.000 0.858 187 N CB -0.118 38.335 38.487 -0.057 0.000 0.989 187 N HN 0.687 nan 8.380 nan 0.000 0.426 188 H N -0.286 118.687 119.070 -0.162 0.000 2.547 188 H HA 0.173 4.728 4.556 -0.002 0.000 0.266 188 H C 1.075 176.328 175.328 -0.125 0.000 0.988 188 H CA 0.406 56.371 56.048 -0.138 0.000 1.147 188 H CB 0.345 29.988 29.762 -0.198 0.000 1.365 188 H HN 0.184 nan 8.280 nan 0.000 0.589 189 L N -1.437 119.762 121.223 -0.040 0.000 2.693 189 L HA 0.293 4.632 4.340 -0.002 0.000 0.235 189 L C 1.127 177.978 176.870 -0.031 0.000 1.127 189 L CA 0.447 55.265 54.840 -0.036 0.000 0.914 189 L CB 0.740 42.765 42.059 -0.055 0.000 1.193 189 L HN 0.443 nan 8.230 nan 0.000 0.502 190 G N 0.272 109.046 108.800 -0.042 0.000 2.148 190 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.203 190 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.203 190 G C 0.379 175.259 174.900 -0.034 0.000 0.993 190 G CA -0.160 44.917 45.100 -0.038 0.000 0.661 190 G HN 0.397 nan 8.290 nan 0.000 0.518 191 A N 0.068 122.866 122.820 -0.037 0.000 2.498 191 A HA 0.671 4.990 4.320 -0.002 0.000 0.239 191 A C 1.535 179.099 177.584 -0.034 0.000 1.068 191 A CA 1.517 53.538 52.037 -0.026 0.000 0.766 191 A CB 0.393 19.380 19.000 -0.022 0.000 1.003 191 A HN 1.534 nan 8.150 nan 0.000 0.497 192 G N 0.884 109.668 108.800 -0.027 0.000 2.568 192 G HA2 0.197 4.155 3.960 -0.002 0.000 0.212 192 G HA3 0.197 4.155 3.960 -0.002 0.000 0.212 192 G C 0.689 175.553 174.900 -0.060 0.000 1.821 192 G CA -0.134 44.943 45.100 -0.038 0.000 0.904 192 G HN 0.853 nan 8.290 nan 0.000 0.566 193 R N 0.276 120.735 120.500 -0.068 0.000 2.489 193 R HA 0.377 4.716 4.340 -0.002 0.000 0.287 193 R C -0.900 175.315 176.300 -0.142 0.000 1.053 193 R CA 0.158 56.168 56.100 -0.150 0.000 1.036 193 R CB -0.019 30.185 30.300 -0.160 0.000 0.966 193 R HN 0.238 nan 8.270 nan 0.000 0.432 194 I N 5.599 126.043 120.570 -0.211 0.000 2.468 194 I HA 0.227 4.395 4.170 -0.002 0.000 0.285 194 I C -0.910 175.097 176.117 -0.183 0.000 1.039 194 I CA -0.666 60.573 61.300 -0.102 0.000 1.074 194 I CB 1.472 39.450 38.000 -0.037 0.000 1.228 194 I HN 0.478 nan 8.210 nan 0.000 0.436 195 F N 4.751 124.709 119.950 0.014 0.000 2.404 195 F HA 0.609 5.135 4.527 -0.002 0.000 0.345 195 F C 0.708 176.521 175.800 0.022 0.000 1.110 195 F CA -0.392 57.618 58.000 0.018 0.000 1.130 195 F CB 1.399 40.410 39.000 0.017 0.000 1.129 195 F HN 0.427 nan 8.300 nan 0.000 0.500 196 A N 3.515 126.442 122.820 0.178 0.000 2.287 196 A HA 0.710 5.029 4.320 -0.002 0.000 0.317 196 A C -1.099 176.562 177.584 0.127 0.000 1.220 196 A CA -0.654 51.459 52.037 0.125 0.000 0.835 196 A CB 0.798 19.850 19.000 0.086 0.000 1.180 196 A HN 0.529 nan 8.150 nan 0.000 0.500 197 V N 2.838 122.819 119.914 0.110 0.000 2.318 197 V HA 0.743 4.862 4.120 -0.002 0.000 0.271 197 V C 0.711 176.867 176.094 0.103 0.000 1.030 197 V CA 0.597 62.960 62.300 0.106 0.000 0.844 197 V CB 0.555 32.429 31.823 0.085 0.000 1.015 197 V HN 1.307 nan 8.190 nan 0.000 0.460 198 G N 2.893 111.763 108.800 0.117 0.000 2.550 198 G HA2 0.529 4.488 3.960 -0.002 0.000 0.293 198 G HA3 0.529 4.488 3.960 -0.002 0.000 0.293 198 G C 0.051 175.031 174.900 0.134 0.000 1.402 198 G CA 0.263 45.439 45.100 0.128 0.000 0.784 198 G HN 0.622 nan 8.290 nan 0.000 0.482 199 S N -1.342 114.444 115.700 0.144 0.000 2.727 199 S HA 0.262 4.730 4.470 -0.002 0.000 0.249 199 S C 0.732 175.375 174.600 0.071 0.000 1.079 199 S CA -0.305 57.957 58.200 0.103 0.000 0.912 199 S CB 0.288 63.594 63.200 0.177 0.000 0.861 199 S HN 0.522 nan 8.310 nan 0.000 0.484 200 R N 2.143 122.699 120.500 0.092 0.000 2.401 200 R HA 0.323 4.662 4.340 -0.002 0.000 0.299 200 R C 0.661 177.009 176.300 0.081 0.000 1.064 200 R CA -0.397 55.753 56.100 0.084 0.000 1.000 200 R CB 0.498 30.856 30.300 0.097 0.000 0.973 200 R HN 0.095 nan 8.270 nan 0.000 0.438 201 K N 1.591 122.036 120.400 0.076 0.000 2.063 201 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 201 K C 1.766 178.428 176.600 0.102 0.000 1.048 201 K CA 1.730 58.060 56.287 0.072 0.000 0.928 201 K CB -0.264 32.271 32.500 0.058 0.000 0.713 201 K HN 0.565 nan 8.250 nan 0.000 0.442 202 H N 0.163 119.249 119.070 0.027 0.000 2.421 202 H HA -0.055 4.499 4.556 -0.003 0.000 0.298 202 H C 1.998 177.352 175.328 0.043 0.000 1.087 202 H CA 1.624 57.688 56.048 0.027 0.000 1.330 202 H CB -0.147 29.630 29.762 0.025 0.000 1.388 202 H HN 0.137 nan 8.280 nan 0.000 0.526 203 C N -1.040 118.280 119.300 0.033 0.000 2.476 203 C HA -0.100 4.358 4.460 -0.002 0.000 0.278 203 C C 3.123 178.113 174.990 0.001 0.000 1.274 203 C CA 0.754 59.773 59.018 0.002 0.000 1.713 203 C CB -1.013 26.766 27.740 0.065 0.000 2.039 203 C HN 0.744 nan 8.230 nan 0.000 0.484 204 C N 1.026 120.341 119.300 0.026 0.000 2.401 204 C HA -0.145 4.313 4.460 -0.002 0.000 0.276 204 C C 2.277 177.268 174.990 0.002 0.000 1.233 204 C CA 1.385 60.420 59.018 0.027 0.000 1.753 204 C CB -1.318 26.443 27.740 0.035 0.000 2.029 204 C HN 0.608 nan 8.230 nan 0.000 0.478 205 D N 0.433 120.820 120.400 -0.023 0.000 2.149 205 D HA 0.007 4.645 4.640 -0.002 0.000 0.201 205 D C 1.967 178.217 176.300 -0.084 0.000 0.972 205 D CA 0.853 54.828 54.000 -0.041 0.000 0.835 205 D CB -0.384 40.402 40.800 -0.023 0.000 0.966 205 D HN 0.457 nan 8.370 nan 0.000 0.476 206 I N 1.213 121.697 120.570 -0.144 0.000 2.394 206 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 206 I C 2.359 178.458 176.117 -0.029 0.000 1.136 206 I CA 0.550 61.752 61.300 -0.164 0.000 1.425 206 I CB -0.114 37.751 38.000 -0.225 0.000 1.079 206 I HN -0.085 nan 8.210 nan 0.000 0.425 207 A N 1.138 123.985 122.820 0.044 0.000 1.902 207 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 207 A C 2.263 179.890 177.584 0.071 0.000 1.181 207 A CA 1.341 53.447 52.037 0.116 0.000 0.623 207 A CB -0.747 18.303 19.000 0.084 0.000 0.818 207 A HN 0.386 nan 8.150 nan 0.000 0.443 208 L N -0.542 120.685 121.223 0.006 0.000 2.046 208 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 208 L C 2.495 179.342 176.870 -0.039 0.000 1.077 208 L CA 1.620 56.450 54.840 -0.017 0.000 0.747 208 L CB -0.707 41.333 42.059 -0.031 0.000 0.896 208 L HN 0.476 nan 8.230 nan 0.000 0.432 209 E N -0.696 119.444 120.200 -0.099 0.000 2.265 209 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 209 E C 1.369 177.849 176.600 -0.199 0.000 0.996 209 E CA 1.073 57.359 56.400 -0.189 0.000 0.832 209 E CB -0.012 29.504 29.700 -0.307 0.000 0.756 209 E HN 0.512 nan 8.360 nan 0.000 0.491 210 Y N -0.514 119.791 120.300 0.010 0.000 2.468 210 Y HA 0.223 4.771 4.550 -0.002 0.000 0.268 210 Y C 1.534 177.443 175.900 0.016 0.000 1.177 210 Y CA 0.429 58.551 58.100 0.036 0.000 1.265 210 Y CB 1.162 39.657 38.460 0.058 0.000 1.103 210 Y HN 0.111 nan 8.280 nan 0.000 0.522 211 G N -0.861 108.003 108.800 0.105 0.000 2.192 211 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.193 211 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.193 211 G C 0.404 175.308 174.900 0.007 0.000 0.999 211 G CA -0.335 44.786 45.100 0.037 0.000 0.659 211 G HN 0.519 nan 8.290 nan 0.000 0.503 212 A N 0.473 123.307 122.820 0.023 0.000 2.483 212 A HA 0.634 4.952 4.320 -0.002 0.000 0.238 212 A C 1.555 179.102 177.584 -0.061 0.000 1.070 212 A CA 1.707 53.735 52.037 -0.016 0.000 0.770 212 A CB 0.345 19.352 19.000 0.011 0.000 1.008 212 A HN 1.451 nan 8.150 nan 0.000 0.497 213 T N -1.625 112.853 114.554 -0.127 0.000 2.969 213 T HA 0.294 4.642 4.350 -0.002 0.000 0.250 213 T C -0.225 174.368 174.700 -0.178 0.000 1.021 213 T CA 0.712 62.719 62.100 -0.154 0.000 1.003 213 T CB -0.124 68.626 68.868 -0.196 0.000 1.040 213 T HN 0.582 nan 8.240 nan 0.000 0.492 214 D N 0.794 121.063 120.400 -0.219 0.000 2.896 214 D HA 0.529 5.167 4.640 -0.002 0.000 0.241 214 D C -1.208 175.094 176.300 0.002 0.000 1.188 214 D CA -0.583 53.328 54.000 -0.149 0.000 0.879 214 D CB 1.706 42.295 40.800 -0.351 0.000 1.553 214 D HN 0.055 nan 8.370 nan 0.000 0.515 215 I N 2.561 123.159 120.570 0.048 0.000 2.377 215 I HA 0.370 4.539 4.170 -0.002 0.000 0.293 215 I C -0.484 175.699 176.117 0.111 0.000 0.987 215 I CA -0.693 60.653 61.300 0.078 0.000 1.185 215 I CB 1.180 39.206 38.000 0.044 0.000 1.341 215 I HN 0.375 nan 8.210 nan 0.000 0.455 216 I N 6.015 126.664 120.570 0.131 0.000 2.382 216 I HA 0.278 4.446 4.170 -0.002 0.000 0.285 216 I C 0.028 176.198 176.117 0.090 0.000 1.007 216 I CA -0.486 60.884 61.300 0.117 0.000 1.142 216 I CB 1.174 39.252 38.000 0.130 0.000 1.289 216 I HN 0.484 nan 8.210 nan 0.000 0.453 217 N N 5.840 124.570 118.700 0.049 0.000 2.424 217 N HA 0.081 4.820 4.740 -0.002 0.000 0.271 217 N C 0.737 176.229 175.510 -0.030 0.000 0.985 217 N CA -0.401 52.650 53.050 0.002 0.000 0.921 217 N CB 1.157 39.604 38.487 -0.067 0.000 1.149 217 N HN 0.480 nan 8.380 nan 0.000 0.492 218 Y N 3.390 123.705 120.300 0.025 0.000 2.384 218 Y HA -0.022 4.529 4.550 0.001 0.000 0.289 218 Y C 1.272 177.181 175.900 0.015 0.000 1.152 218 Y CA 1.186 59.297 58.100 0.017 0.000 1.258 218 Y CB -0.131 38.339 38.460 0.017 0.000 0.979 218 Y HN 0.416 nan 8.280 nan 0.000 0.549 219 K N 0.645 120.608 120.400 -0.729 0.000 2.362 219 K HA -0.105 4.214 4.320 -0.002 0.000 0.200 219 K C 0.586 177.083 176.600 -0.171 0.000 1.046 219 K CA 1.392 57.391 56.287 -0.481 0.000 0.952 219 K CB -0.324 31.878 32.500 -0.497 0.000 0.753 219 K HN 0.572 nan 8.250 nan 0.000 0.466 220 N N -0.012 118.622 118.700 -0.110 0.000 2.322 220 N HA 0.078 4.817 4.740 -0.002 0.000 0.194 220 N C -0.046 175.461 175.510 -0.004 0.000 1.126 220 N CA 0.035 53.059 53.050 -0.042 0.000 0.845 220 N CB 1.195 39.666 38.487 -0.028 0.000 0.976 220 N HN 0.194 nan 8.380 nan 0.000 0.475 221 G N 0.744 109.554 108.800 0.018 0.000 2.371 221 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.663 221 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.663 221 G C -1.611 173.330 174.900 0.069 0.000 1.311 221 G CA -1.153 43.973 45.100 0.043 0.000 0.985 221 G HN 0.225 nan 8.290 nan 0.000 0.566 222 D N -0.469 119.964 120.400 0.055 0.000 2.531 222 D HA 0.231 4.869 4.640 -0.002 0.000 0.239 222 D C 2.070 178.394 176.300 0.040 0.000 1.144 222 D CA 0.745 54.775 54.000 0.050 0.000 0.869 222 D CB 0.389 41.205 40.800 0.027 0.000 1.160 222 D HN 0.890 nan 8.370 nan 0.000 0.484 223 I N 2.037 122.636 120.570 0.049 0.000 2.493 223 I HA -0.136 4.033 4.170 -0.002 0.000 0.254 223 I C 1.575 177.682 176.117 -0.017 0.000 1.160 223 I CA 0.516 61.835 61.300 0.031 0.000 1.445 223 I CB -0.294 37.737 38.000 0.052 0.000 1.086 223 I HN 0.329 nan 8.210 nan 0.000 0.433 224 V N 1.254 121.159 119.914 -0.015 0.000 2.307 224 V HA -0.180 3.939 4.120 -0.002 0.000 0.245 224 V C 2.763 178.832 176.094 -0.042 0.000 1.045 224 V CA 1.952 64.231 62.300 -0.035 0.000 1.024 224 V CB -0.911 30.903 31.823 -0.016 0.000 0.651 224 V HN 0.415 nan 8.190 nan 0.000 0.449 225 E N 0.217 120.405 120.200 -0.021 0.000 2.097 225 E HA -0.265 4.083 4.350 -0.002 0.000 0.196 225 E C 2.279 178.861 176.600 -0.030 0.000 1.000 225 E CA 1.518 57.906 56.400 -0.019 0.000 0.804 225 E CB -0.382 29.316 29.700 -0.003 0.000 0.740 225 E HN 0.689 nan 8.360 nan 0.000 0.454 226 Q N -0.226 119.558 119.800 -0.027 0.000 2.050 226 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 226 Q C 2.245 178.193 176.000 -0.087 0.000 0.980 226 Q CA 0.907 56.693 55.803 -0.028 0.000 0.840 226 Q CB -0.068 28.668 28.738 -0.002 0.000 0.898 226 Q HN 0.253 nan 8.270 nan 0.000 0.424 227 I N 0.793 121.258 120.570 -0.174 0.000 2.252 227 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 227 I C 2.320 178.283 176.117 -0.256 0.000 1.102 227 I CA 1.304 62.375 61.300 -0.382 0.000 1.385 227 I CB -1.107 36.638 38.000 -0.424 0.000 1.064 227 I HN 0.255 nan 8.210 nan 0.000 0.414 228 L N 0.421 121.560 121.223 -0.140 0.000 2.042 228 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 228 L C 2.631 179.473 176.870 -0.048 0.000 1.076 228 L CA 1.472 56.264 54.840 -0.080 0.000 0.749 228 L CB -0.650 41.380 42.059 -0.047 0.000 0.893 228 L HN 0.241 nan 8.230 nan 0.000 0.432 229 K N 0.431 120.809 120.400 -0.035 0.000 2.057 229 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 229 K C 2.092 178.700 176.600 0.014 0.000 1.049 229 K CA 1.418 57.701 56.287 -0.006 0.000 0.931 229 K CB -0.093 32.408 32.500 0.002 0.000 0.714 229 K HN 0.281 nan 8.250 nan 0.000 0.440 230 A N 0.373 123.201 122.820 0.013 0.000 2.015 230 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 230 A C 1.760 179.416 177.584 0.120 0.000 1.163 230 A CA 1.812 53.910 52.037 0.102 0.000 0.646 230 A CB -0.465 18.659 19.000 0.207 0.000 0.806 230 A HN 0.559 nan 8.150 nan 0.000 0.448 231 T N -4.064 110.514 114.554 0.040 0.000 3.176 231 T HA 0.314 4.663 4.350 -0.002 0.000 0.263 231 T C 0.171 174.889 174.700 0.031 0.000 1.021 231 T CA 0.521 62.654 62.100 0.056 0.000 0.905 231 T CB -0.109 68.769 68.868 0.017 0.000 1.057 231 T HN 0.356 nan 8.240 nan 0.000 0.558 232 D N 1.314 121.729 120.400 0.026 0.000 2.686 232 D HA -0.151 4.488 4.640 -0.002 0.000 0.235 232 D C 1.348 177.653 176.300 0.008 0.000 1.160 232 D CA 1.555 55.566 54.000 0.017 0.000 0.645 232 D CB -1.516 39.297 40.800 0.022 0.000 1.039 232 D HN 0.916 nan 8.370 nan 0.000 0.423 233 G N -0.233 108.566 108.800 -0.002 0.000 2.184 233 G HA2 -0.408 3.550 3.960 -0.002 0.000 0.264 233 G HA3 -0.408 3.550 3.960 -0.002 0.000 0.264 233 G C 1.262 176.159 174.900 -0.005 0.000 0.975 233 G CA 0.811 45.907 45.100 -0.006 0.000 0.642 233 G HN 0.465 nan 8.290 nan 0.000 0.536 234 K N 0.664 121.064 120.400 0.000 0.000 2.243 234 K HA 0.396 4.715 4.320 -0.002 0.000 0.201 234 K C 1.672 178.272 176.600 -0.000 0.000 1.051 234 K CA 1.226 57.516 56.287 0.005 0.000 0.970 234 K CB -0.570 31.939 32.500 0.015 0.000 0.755 234 K HN 1.788 nan 8.250 nan 0.000 0.465 235 G N 0.906 109.696 108.800 -0.015 0.000 2.728 235 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.294 235 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.294 235 G C -0.258 174.637 174.900 -0.008 0.000 1.342 235 G CA -0.365 44.716 45.100 -0.031 0.000 0.866 235 G HN 0.271 nan 8.290 nan 0.000 0.534 236 V N -2.599 117.309 119.914 -0.009 0.000 2.966 236 V HA 0.747 4.866 4.120 -0.002 0.000 0.317 236 V C 1.077 177.201 176.094 0.051 0.000 1.070 236 V CA 0.456 62.782 62.300 0.043 0.000 1.008 236 V CB 1.832 33.685 31.823 0.051 0.000 1.070 236 V HN 0.706 nan 8.190 nan 0.000 0.457 237 D N 0.580 121.021 120.400 0.067 0.000 2.149 237 D HA 0.056 4.694 4.640 -0.002 0.000 0.201 237 D C 0.379 176.718 176.300 0.066 0.000 0.972 237 D CA 1.439 55.474 54.000 0.059 0.000 0.835 237 D CB 0.211 41.044 40.800 0.055 0.000 0.966 237 D HN 0.533 nan 8.370 nan 0.000 0.476 238 K N 0.010 120.451 120.400 0.069 0.000 2.532 238 K HA 0.527 4.846 4.320 -0.002 0.000 0.265 238 K C -1.009 175.629 176.600 0.064 0.000 0.948 238 K CA -0.739 55.592 56.287 0.072 0.000 0.842 238 K CB 3.197 35.736 32.500 0.064 0.000 1.392 238 K HN -0.257 nan 8.250 nan 0.000 0.436 239 V N 1.256 121.205 119.914 0.059 0.000 2.709 239 V HA 0.426 4.544 4.120 -0.002 0.000 0.308 239 V C -0.653 175.453 176.094 0.021 0.000 1.062 239 V CA -0.983 61.337 62.300 0.034 0.000 0.901 239 V CB 2.304 34.134 31.823 0.013 0.000 1.003 239 V HN 0.468 nan 8.190 nan 0.000 0.425 240 V N 5.619 125.537 119.914 0.007 0.000 2.435 240 V HA 0.532 4.651 4.120 -0.002 0.000 0.290 240 V C -0.237 175.831 176.094 -0.042 0.000 1.030 240 V CA -0.450 61.845 62.300 -0.008 0.000 0.881 240 V CB 1.822 33.648 31.823 0.004 0.000 0.983 240 V HN 0.672 nan 8.190 nan 0.000 0.445 241 I N 3.830 124.349 120.570 -0.085 0.000 2.330 241 I HA 0.571 4.739 4.170 -0.002 0.000 0.289 241 I C 0.643 176.729 176.117 -0.051 0.000 1.001 241 I CA -0.231 60.988 61.300 -0.134 0.000 1.193 241 I CB 1.711 39.498 38.000 -0.355 0.000 1.345 241 I HN 0.714 nan 8.210 nan 0.000 0.461 242 A N 4.728 127.540 122.820 -0.013 0.000 2.603 242 A HA 0.762 5.080 4.320 -0.002 0.000 0.277 242 A C 0.438 178.050 177.584 0.047 0.000 1.158 242 A CA 0.084 52.140 52.037 0.030 0.000 0.962 242 A CB 0.376 19.399 19.000 0.038 0.000 1.189 242 A HN 0.832 nan 8.150 nan 0.000 0.552 243 G N -2.678 106.141 108.800 0.033 0.000 2.428 243 G HA2 0.631 4.590 3.960 -0.002 0.000 0.304 243 G HA3 0.631 4.590 3.960 -0.002 0.000 0.304 243 G C 0.235 175.155 174.900 0.033 0.000 1.303 243 G CA 0.445 45.577 45.100 0.053 0.000 0.825 243 G HN 1.885 nan 8.290 nan 0.000 0.484 244 G N -0.255 108.570 108.800 0.041 0.000 2.484 244 G HA2 0.436 4.394 3.960 -0.002 0.000 0.225 244 G HA3 0.436 4.394 3.960 -0.002 0.000 0.225 244 G C -0.343 174.584 174.900 0.045 0.000 1.250 244 G CA 1.124 46.242 45.100 0.031 0.000 0.926 244 G HN 2.160 nan 8.290 nan 0.000 0.581 245 D N -2.525 117.911 120.400 0.061 0.000 2.958 245 D HA 0.571 5.210 4.640 -0.002 0.000 0.306 245 D C 1.727 178.080 176.300 0.089 0.000 1.226 245 D CA 1.229 55.263 54.000 0.057 0.000 1.032 245 D CB 0.427 41.257 40.800 0.050 0.000 1.400 245 D HN 1.583 nan 8.370 nan 0.000 0.587 246 V N -1.726 118.168 119.914 -0.032 0.000 2.720 246 V HA -0.132 3.986 4.120 -0.002 0.000 0.256 246 V C 1.450 177.493 176.094 -0.085 0.000 1.082 246 V CA 1.735 63.976 62.300 -0.099 0.000 1.101 246 V CB -1.459 30.185 31.823 -0.297 0.000 0.693 246 V HN 0.547 nan 8.190 nan 0.000 0.479 247 H N 0.449 119.578 119.070 0.099 0.000 2.551 247 H HA 0.093 4.644 4.556 -0.008 0.000 0.266 247 H C 2.220 177.602 175.328 0.091 0.000 0.977 247 H CA 1.127 57.220 56.048 0.075 0.000 1.163 247 H CB -0.145 29.633 29.762 0.025 0.000 1.381 247 H HN 0.436 nan 8.280 nan 0.000 0.581 248 T N 0.185 114.847 114.554 0.180 0.000 2.915 248 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 248 T C 1.281 175.986 174.700 0.008 0.000 1.071 248 T CA 0.876 63.010 62.100 0.057 0.000 1.132 248 T CB -0.235 68.615 68.868 -0.029 0.000 0.878 248 T HN 0.249 nan 8.240 nan 0.000 0.479 249 F N 1.764 121.710 119.950 -0.007 0.000 2.186 249 F HA 0.097 4.624 4.527 -0.001 0.000 0.299 249 F C 2.625 178.414 175.800 -0.017 0.000 1.090 249 F CA 0.638 58.624 58.000 -0.023 0.000 1.307 249 F CB -0.776 38.185 39.000 -0.066 0.000 1.019 249 F HN 0.125 nan 8.300 nan 0.000 0.489 250 A N -0.277 122.649 122.820 0.177 0.000 1.933 250 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 250 A C 2.132 179.760 177.584 0.073 0.000 1.175 250 A CA 1.664 53.764 52.037 0.104 0.000 0.628 250 A CB -0.756 18.303 19.000 0.099 0.000 0.814 250 A HN 0.464 nan 8.150 nan 0.000 0.444 251 Q N -0.580 119.256 119.800 0.059 0.000 2.050 251 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 251 Q C 2.462 178.469 176.000 0.010 0.000 0.980 251 Q CA 1.396 57.214 55.803 0.025 0.000 0.840 251 Q CB -0.426 28.320 28.738 0.012 0.000 0.898 251 Q HN 0.678 nan 8.270 nan 0.000 0.424 252 A N 0.574 123.391 122.820 -0.005 0.000 1.908 252 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 252 A C 2.370 179.977 177.584 0.039 0.000 1.181 252 A CA 1.494 53.524 52.037 -0.012 0.000 0.627 252 A CB -0.797 18.161 19.000 -0.070 0.000 0.818 252 A HN 0.218 nan 8.150 nan 0.000 0.445 253 V N -0.033 119.927 119.914 0.076 0.000 2.407 253 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 253 V C 2.367 178.517 176.094 0.092 0.000 1.055 253 V CA 2.389 64.764 62.300 0.126 0.000 1.049 253 V CB -0.628 31.293 31.823 0.164 0.000 0.662 253 V HN 0.559 nan 8.190 nan 0.000 0.455 254 K N 0.168 120.604 120.400 0.060 0.000 2.296 254 K HA -0.003 4.315 4.320 -0.002 0.000 0.200 254 K C 1.924 178.534 176.600 0.016 0.000 1.048 254 K CA 1.357 57.668 56.287 0.040 0.000 0.966 254 K CB -0.090 32.428 32.500 0.030 0.000 0.754 254 K HN 0.640 nan 8.250 nan 0.000 0.466 255 M N -0.859 118.743 119.600 0.004 0.000 2.382 255 M HA 0.267 4.746 4.480 -0.002 0.000 0.247 255 M C 0.393 176.683 176.300 -0.017 0.000 1.104 255 M CA 0.329 55.612 55.300 -0.028 0.000 1.030 255 M CB 0.461 33.023 32.600 -0.063 0.000 1.424 255 M HN -0.105 nan 8.290 nan 0.000 0.486 256 I N 1.941 122.520 120.570 0.015 0.000 2.498 256 I HA 0.360 4.529 4.170 -0.002 0.000 0.301 256 I C -0.225 175.908 176.117 0.027 0.000 0.984 256 I CA -0.824 60.493 61.300 0.027 0.000 1.204 256 I CB 1.508 39.540 38.000 0.052 0.000 1.362 256 I HN 0.182 nan 8.210 nan 0.000 0.471 257 K N 6.697 127.112 120.400 0.025 0.000 2.230 257 K HA 0.224 4.543 4.320 -0.002 0.000 0.253 257 K C -2.311 174.296 176.600 0.011 0.000 1.008 257 K CA -1.091 55.206 56.287 0.017 0.000 0.910 257 K CB -0.060 32.452 32.500 0.020 0.000 0.994 257 K HN 0.389 nan 8.250 nan 0.000 0.495 258 P HA -0.001 nan 4.420 nan 0.000 0.272 258 P C -0.199 177.093 177.300 -0.013 0.000 1.223 258 P CA 0.080 63.165 63.100 -0.026 0.000 0.784 258 P CB 0.485 32.168 31.700 -0.029 0.000 0.923 259 G N 0.543 109.330 108.800 -0.021 0.000 2.422 259 G HA2 0.032 3.990 3.960 -0.002 0.000 0.290 259 G HA3 0.032 3.990 3.960 -0.002 0.000 0.290 259 G C -0.081 174.854 174.900 0.058 0.000 1.059 259 G CA 0.195 45.297 45.100 0.005 0.000 1.242 259 G HN 0.921 nan 8.290 nan 0.000 0.520 260 S N -0.687 115.067 115.700 0.089 0.000 2.643 260 S HA 0.824 5.292 4.470 -0.002 0.000 0.270 260 S C -1.473 173.270 174.600 0.238 0.000 1.166 260 S CA -0.760 57.522 58.200 0.136 0.000 0.815 260 S CB 2.734 65.985 63.200 0.084 0.000 1.139 260 S HN 0.299 nan 8.310 nan 0.000 0.472 261 D N 0.317 120.857 120.400 0.233 0.000 2.879 261 D HA 0.479 5.118 4.640 -0.002 0.000 0.236 261 D C -1.202 175.242 176.300 0.240 0.000 1.171 261 D CA -0.259 53.935 54.000 0.324 0.000 0.868 261 D CB 2.139 43.153 40.800 0.357 0.000 1.598 261 D HN 0.518 nan 8.370 nan 0.000 0.497 262 I N 1.210 121.933 120.570 0.254 0.000 2.355 262 I HA 0.332 4.501 4.170 -0.002 0.000 0.288 262 I C 0.569 176.819 176.117 0.221 0.000 0.999 262 I CA -0.481 60.919 61.300 0.166 0.000 1.163 262 I CB 1.908 39.979 38.000 0.120 0.000 1.316 262 I HN 0.310 nan 8.210 nan 0.000 0.454 263 G N 4.367 113.248 108.800 0.135 0.000 2.522 263 G HA2 0.276 4.234 3.960 -0.002 0.000 0.318 263 G HA3 0.276 4.234 3.960 -0.002 0.000 0.318 263 G C -0.744 174.186 174.900 0.050 0.000 1.192 263 G CA -0.437 44.733 45.100 0.117 0.000 0.988 263 G HN 0.580 nan 8.290 nan 0.000 0.480 264 N N 1.216 119.974 118.700 0.096 0.000 2.455 264 N HA 0.390 5.129 4.740 -0.002 0.000 0.280 264 N C 0.844 176.426 175.510 0.120 0.000 1.055 264 N CA -0.482 52.610 53.050 0.070 0.000 0.961 264 N CB 1.868 40.475 38.487 0.200 0.000 1.121 264 N HN 0.320 nan 8.380 nan 0.000 0.476 265 V N -0.118 119.856 119.914 0.099 0.000 3.398 265 V HA 0.398 4.516 4.120 -0.002 0.000 0.298 265 V C 0.404 176.579 176.094 0.136 0.000 1.496 265 V CA -0.606 61.769 62.300 0.124 0.000 1.044 265 V CB -0.817 31.073 31.823 0.111 0.000 0.880 265 V HN 0.565 nan 8.190 nan 0.000 0.443 266 N N 2.109 120.895 118.700 0.143 0.000 2.483 266 N HA 0.055 4.794 4.740 -0.002 0.000 0.264 266 N C -0.570 175.106 175.510 0.276 0.000 1.197 266 N CA -0.118 53.043 53.050 0.185 0.000 0.927 266 N CB 0.142 38.715 38.487 0.143 0.000 1.065 266 N HN 0.673 nan 8.380 nan 0.000 0.461 267 Y N 5.055 125.444 120.300 0.150 0.000 2.531 267 Y HA 0.237 4.784 4.550 -0.004 0.000 0.347 267 Y C -0.514 175.455 175.900 0.115 0.000 1.024 267 Y CA -1.130 57.073 58.100 0.172 0.000 1.306 267 Y CB 0.370 38.974 38.460 0.240 0.000 1.149 267 Y HN 0.369 nan 8.280 nan 0.000 0.527 268 L N 7.114 128.553 121.223 0.359 0.000 2.278 268 L HA 0.263 4.602 4.340 -0.002 0.000 0.287 268 L C 1.152 178.023 176.870 0.001 0.000 1.072 268 L CA -0.055 54.844 54.840 0.099 0.000 0.819 268 L CB 1.156 43.276 42.059 0.102 0.000 1.176 268 L HN 0.935 nan 8.230 nan 0.000 0.435 269 G N 2.772 111.386 108.800 -0.309 0.000 2.939 269 G HA2 0.107 4.066 3.960 -0.002 0.000 0.210 269 G HA3 0.107 4.066 3.960 -0.002 0.000 0.210 269 G C 0.263 175.066 174.900 -0.162 0.000 1.160 269 G CA 0.097 44.967 45.100 -0.382 0.000 0.770 269 G HN 0.720 nan 8.290 nan 0.000 0.543 270 E N -2.002 118.129 120.200 -0.114 0.000 2.423 270 E HA 0.521 4.869 4.350 -0.002 0.000 0.280 270 E C -0.384 176.178 176.600 -0.063 0.000 1.030 270 E CA -0.725 55.635 56.400 -0.066 0.000 0.812 270 E CB 1.312 30.977 29.700 -0.058 0.000 1.313 270 E HN 0.884 nan 8.360 nan 0.000 0.456 271 G N 1.504 110.274 108.800 -0.051 0.000 2.911 271 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.686 271 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.686 271 G C -0.363 174.496 174.900 -0.068 0.000 1.136 271 G CA -0.122 44.938 45.100 -0.066 0.000 0.764 271 G HN 0.537 nan 8.290 nan 0.000 0.626 272 D N 0.683 121.046 120.400 -0.061 0.000 2.117 272 D HA -0.017 4.622 4.640 -0.002 0.000 0.198 272 D C 1.148 177.396 176.300 -0.087 0.000 0.982 272 D CA 1.422 55.385 54.000 -0.061 0.000 0.828 272 D CB 0.136 40.907 40.800 -0.047 0.000 0.967 272 D HN 0.451 nan 8.370 nan 0.000 0.464 273 N N -0.201 118.433 118.700 -0.110 0.000 2.262 273 N HA 0.351 5.090 4.740 -0.002 0.000 0.295 273 N C -0.738 174.650 175.510 -0.203 0.000 1.161 273 N CA -0.522 52.442 53.050 -0.144 0.000 0.767 273 N CB 2.549 40.965 38.487 -0.119 0.000 1.499 273 N HN -0.117 nan 8.380 nan 0.000 0.476 274 I N 2.302 122.717 120.570 -0.258 0.000 2.291 274 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 274 I C -2.032 173.924 176.117 -0.269 0.000 1.050 274 I CA -1.596 59.501 61.300 -0.339 0.000 1.245 274 I CB 0.780 38.434 38.000 -0.576 0.000 1.405 274 I HN 0.137 nan 8.210 nan 0.000 0.478 275 P HA 0.262 nan 4.420 nan 0.000 0.282 275 P C -0.731 176.500 177.300 -0.116 0.000 1.274 275 P CA -0.225 62.806 63.100 -0.115 0.000 0.770 275 P CB 0.502 32.190 31.700 -0.021 0.000 0.867 276 I N 6.006 126.466 120.570 -0.183 0.000 2.312 276 I HA 0.234 4.402 4.170 -0.002 0.000 0.290 276 I C -1.893 174.149 176.117 -0.126 0.000 1.008 276 I CA -3.107 58.058 61.300 -0.225 0.000 1.226 276 I CB 0.831 38.522 38.000 -0.514 0.000 1.371 276 I HN 0.203 nan 8.210 nan 0.000 0.468 277 P HA 0.205 nan 4.420 nan 0.000 0.271 277 P C 0.733 178.086 177.300 0.088 0.000 1.233 277 P CA -0.261 62.859 63.100 0.032 0.000 0.764 277 P CB 1.123 32.857 31.700 0.056 0.000 0.825 278 R N 2.796 123.343 120.500 0.078 0.000 2.080 278 R HA -0.152 4.187 4.340 -0.002 0.000 0.236 278 R C 2.139 178.526 176.300 0.145 0.000 1.137 278 R CA 2.156 58.333 56.100 0.128 0.000 0.943 278 R CB -0.653 29.696 30.300 0.080 0.000 0.846 278 R HN 0.449 nan 8.270 nan 0.000 0.431 279 S N 0.233 115.988 115.700 0.092 0.000 2.353 279 S HA -0.175 4.293 4.470 -0.002 0.000 0.222 279 S C 1.605 176.255 174.600 0.083 0.000 1.035 279 S CA 1.875 60.118 58.200 0.071 0.000 1.025 279 S CB -0.172 63.056 63.200 0.047 0.000 0.902 279 S HN 0.457 nan 8.310 nan 0.000 0.440 280 E N -0.634 119.627 120.200 0.102 0.000 2.347 280 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 280 E C 0.911 177.612 176.600 0.169 0.000 1.008 280 E CA 0.475 56.938 56.400 0.106 0.000 0.852 280 E CB -0.172 29.586 29.700 0.096 0.000 0.783 280 E HN 0.716 nan 8.360 nan 0.000 0.505 281 W N 0.713 122.006 121.300 -0.012 0.000 3.377 281 W HA 0.227 4.889 4.660 0.003 0.000 0.277 281 W C 0.891 177.389 176.519 -0.036 0.000 1.311 281 W CA 0.828 58.158 57.345 -0.024 0.000 1.703 281 W CB -0.121 29.324 29.460 -0.025 0.000 1.095 281 W HN 0.119 nan 8.180 nan 0.000 0.715 282 G N 0.875 109.662 108.800 -0.021 0.000 2.176 282 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 282 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 282 G C 0.577 175.423 174.900 -0.089 0.000 1.024 282 G CA 0.457 45.493 45.100 -0.107 0.000 0.755 282 G HN 1.375 nan 8.290 nan 0.000 0.507 283 V N -5.057 114.865 119.914 0.013 0.000 4.766 283 V HA 0.053 4.171 4.120 -0.002 0.000 0.260 283 V C 2.006 178.107 176.094 0.013 0.000 0.542 283 V CA 2.127 64.451 62.300 0.040 0.000 0.766 283 V CB -1.732 30.101 31.823 0.016 0.000 0.697 283 V HN 2.597 nan 8.190 nan 0.000 1.171 284 G N -0.755 108.039 108.800 -0.010 0.000 2.179 284 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 284 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 284 G C 0.155 174.760 174.900 -0.490 0.000 0.990 284 G CA 0.346 45.373 45.100 -0.121 0.000 0.646 284 G HN 1.229 nan 8.290 nan 0.000 0.517 285 M N 0.416 119.721 119.600 -0.491 0.000 2.414 285 M HA 0.307 4.786 4.480 -0.002 0.000 0.393 285 M C 1.715 177.740 176.300 -0.457 0.000 1.055 285 M CA 0.638 55.668 55.300 -0.449 0.000 0.937 285 M CB 1.362 33.823 32.600 -0.233 0.000 1.631 285 M HN 0.215 nan 8.290 nan 0.000 0.567 286 G N -1.273 107.184 108.800 -0.572 0.000 3.088 286 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.212 286 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.212 286 G C 0.033 174.745 174.900 -0.313 0.000 1.173 286 G CA -0.094 44.784 45.100 -0.369 0.000 0.779 286 G HN 0.675 nan 8.290 nan 0.000 0.540 287 H N -0.672 118.088 119.070 -0.517 0.000 2.594 287 H HA -0.156 4.399 4.556 -0.002 0.000 0.316 287 H C 0.356 175.284 175.328 -0.666 0.000 1.107 287 H CA 0.944 56.630 56.048 -0.604 0.000 1.133 287 H CB -1.218 28.338 29.762 -0.344 0.000 1.459 287 H HN 0.352 nan 8.280 nan 0.000 0.411 288 K N 2.081 122.194 120.400 -0.478 0.000 2.244 288 K HA 0.120 4.439 4.320 -0.002 0.000 0.263 288 K C -0.242 176.382 176.600 0.040 0.000 1.103 288 K CA -0.484 55.720 56.287 -0.139 0.000 0.966 288 K CB 0.464 32.990 32.500 0.043 0.000 1.429 288 K HN 0.373 nan 8.250 nan 0.000 0.434 289 H N 2.760 121.913 119.070 0.139 0.000 2.764 289 H HA 0.151 4.705 4.556 -0.003 0.000 0.341 289 H C 0.237 175.506 175.328 -0.099 0.000 1.072 289 H CA 0.187 56.255 56.048 0.033 0.000 1.444 289 H CB 0.831 30.599 29.762 0.009 0.000 1.458 289 H HN 0.355 nan 8.280 nan 0.000 0.572 290 I N 4.840 125.384 120.570 -0.044 0.000 2.362 290 I HA 0.156 4.325 4.170 -0.002 0.000 0.289 290 I C 0.064 176.059 176.117 -0.203 0.000 0.994 290 I CA -0.413 60.864 61.300 -0.038 0.000 1.158 290 I CB 0.914 38.954 38.000 0.067 0.000 1.315 290 I HN 0.450 nan 8.210 nan 0.000 0.451 291 H N 4.298 123.484 119.070 0.193 0.000 2.572 291 H HA 0.657 5.212 4.556 -0.002 0.000 0.359 291 H C -0.216 175.214 175.328 0.170 0.000 1.134 291 H CA -0.937 55.201 56.048 0.150 0.000 1.187 291 H CB 2.507 32.334 29.762 0.108 0.000 1.597 291 H HN 0.764 nan 8.280 nan 0.000 0.524 292 G N 0.571 109.531 108.800 0.267 0.000 2.704 292 G HA2 0.502 4.461 3.960 -0.002 0.000 0.280 292 G HA3 0.502 4.461 3.960 -0.002 0.000 0.280 292 G C -0.768 174.266 174.900 0.222 0.000 1.499 292 G CA -0.556 44.689 45.100 0.242 0.000 1.146 292 G HN 0.767 nan 8.290 nan 0.000 0.558 293 G N 0.962 109.904 108.800 0.237 0.000 2.638 293 G HA2 0.605 4.563 3.960 -0.002 0.000 0.302 293 G HA3 0.605 4.563 3.960 -0.002 0.000 0.302 293 G C -0.936 174.135 174.900 0.286 0.000 1.365 293 G CA -0.819 44.467 45.100 0.310 0.000 0.987 293 G HN 0.822 nan 8.290 nan 0.000 0.495 294 L N 1.493 122.842 121.223 0.211 0.000 2.456 294 L HA 0.481 4.820 4.340 -0.002 0.000 0.272 294 L C 1.233 178.063 176.870 -0.067 0.000 1.189 294 L CA 0.055 54.914 54.840 0.031 0.000 0.846 294 L CB 1.052 43.077 42.059 -0.057 0.000 1.111 294 L HN 0.544 nan 8.230 nan 0.000 0.475 295 T N 6.067 120.536 114.554 -0.142 0.000 2.937 295 T HA 0.181 4.529 4.350 -0.002 0.000 0.316 295 T C -2.232 172.266 174.700 -0.337 0.000 1.079 295 T CA -0.811 61.128 62.100 -0.268 0.000 1.131 295 T CB 0.368 69.131 68.868 -0.176 0.000 1.000 295 T HN 0.579 nan 8.240 nan 0.000 0.549 296 P HA 0.419 nan 4.420 nan 0.000 0.271 296 P C -0.000 177.226 177.300 -0.122 0.000 1.233 296 P CA -0.154 62.804 63.100 -0.237 0.000 0.789 296 P CB 0.466 32.053 31.700 -0.189 0.000 0.951 297 G N -1.672 107.108 108.800 -0.033 0.000 2.815 297 G HA2 0.653 4.612 3.960 -0.002 0.000 0.305 297 G HA3 0.653 4.612 3.960 -0.002 0.000 0.305 297 G C -0.489 174.537 174.900 0.211 0.000 1.277 297 G CA -0.315 44.811 45.100 0.042 0.000 0.795 297 G HN 0.799 nan 8.290 nan 0.000 0.528 298 G N -1.112 107.839 108.800 0.252 0.000 2.756 298 G HA2 0.011 3.970 3.960 -0.002 0.000 0.678 298 G HA3 0.011 3.970 3.960 -0.002 0.000 0.678 298 G C 0.839 175.836 174.900 0.161 0.000 1.349 298 G CA 0.833 46.152 45.100 0.364 0.000 0.847 298 G HN 1.212 nan 8.290 nan 0.000 0.548 299 R N -0.668 119.875 120.500 0.073 0.000 2.075 299 R HA 0.044 4.383 4.340 -0.002 0.000 0.232 299 R C 2.553 178.844 176.300 -0.014 0.000 1.126 299 R CA 2.518 58.625 56.100 0.011 0.000 0.963 299 R CB -0.509 29.770 30.300 -0.036 0.000 0.858 299 R HN 0.568 nan 8.270 nan 0.000 0.435 300 V N 1.496 121.379 119.914 -0.052 0.000 2.295 300 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 300 V C 2.593 178.682 176.094 -0.009 0.000 1.049 300 V CA 2.160 64.431 62.300 -0.049 0.000 1.024 300 V CB -0.709 31.060 31.823 -0.091 0.000 0.648 300 V HN 0.369 nan 8.190 nan 0.000 0.447 301 R N 0.109 120.621 120.500 0.021 0.000 2.096 301 R HA -0.195 4.144 4.340 -0.002 0.000 0.240 301 R C 2.164 178.461 176.300 -0.005 0.000 1.139 301 R CA 2.101 58.212 56.100 0.019 0.000 0.952 301 R CB -0.547 29.774 30.300 0.035 0.000 0.854 301 R HN 0.336 nan 8.270 nan 0.000 0.436 302 M N 0.272 119.873 119.600 0.003 0.000 2.117 302 M HA -0.107 4.371 4.480 -0.002 0.000 0.262 302 M C 2.007 178.296 176.300 -0.018 0.000 1.065 302 M CA 1.716 57.009 55.300 -0.011 0.000 1.114 302 M CB -0.922 31.684 32.600 0.012 0.000 1.361 302 M HN 0.267 nan 8.290 nan 0.000 0.408 303 E N 0.052 120.245 120.200 -0.012 0.000 2.077 303 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 303 E C 2.101 178.694 176.600 -0.013 0.000 0.989 303 E CA 0.874 57.267 56.400 -0.012 0.000 0.800 303 E CB 0.057 29.748 29.700 -0.015 0.000 0.746 303 E HN 0.365 nan 8.360 nan 0.000 0.452 304 K N 0.656 121.049 120.400 -0.011 0.000 2.025 304 K HA -0.107 4.211 4.320 -0.002 0.000 0.207 304 K C 2.272 178.864 176.600 -0.014 0.000 1.049 304 K CA 0.909 57.195 56.287 -0.002 0.000 0.933 304 K CB -0.448 32.058 32.500 0.011 0.000 0.714 304 K HN 0.210 nan 8.250 nan 0.000 0.438 305 L N 0.711 121.905 121.223 -0.047 0.000 2.056 305 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 305 L C 2.631 179.447 176.870 -0.090 0.000 1.078 305 L CA 1.050 55.823 54.840 -0.113 0.000 0.749 305 L CB -0.720 41.213 42.059 -0.210 0.000 0.901 305 L HN 0.090 nan 8.230 nan 0.000 0.433 306 A N -0.721 122.065 122.820 -0.057 0.000 1.978 306 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 306 A C 2.548 180.123 177.584 -0.015 0.000 1.170 306 A CA 2.044 54.060 52.037 -0.034 0.000 0.636 306 A CB -0.668 18.321 19.000 -0.018 0.000 0.810 306 A HN 0.352 nan 8.150 nan 0.000 0.448 307 S N -0.628 115.068 115.700 -0.007 0.000 2.400 307 S HA -0.099 4.370 4.470 -0.002 0.000 0.232 307 S C 1.844 176.457 174.600 0.021 0.000 1.025 307 S CA 1.382 59.587 58.200 0.009 0.000 0.993 307 S CB -0.473 62.736 63.200 0.014 0.000 0.808 307 S HN 0.533 nan 8.310 nan 0.000 0.478 308 L N 0.656 121.887 121.223 0.015 0.000 2.093 308 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 308 L C 2.219 179.113 176.870 0.041 0.000 1.085 308 L CA 1.066 55.928 54.840 0.036 0.000 0.755 308 L CB -0.486 41.576 42.059 0.005 0.000 0.904 308 L HN 0.365 nan 8.230 nan 0.000 0.435 309 I N -0.930 119.648 120.570 0.013 0.000 2.202 309 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 309 I C 2.570 178.707 176.117 0.033 0.000 1.091 309 I CA 1.135 62.451 61.300 0.026 0.000 1.368 309 I CB -0.341 37.664 38.000 0.009 0.000 1.058 309 I HN 0.121 nan 8.210 nan 0.000 0.410 310 S N 0.240 115.955 115.700 0.025 0.000 2.399 310 S HA -0.152 4.316 4.470 -0.002 0.000 0.231 310 S C 1.923 176.542 174.600 0.031 0.000 1.022 310 S CA 1.913 60.129 58.200 0.025 0.000 0.983 310 S CB -0.493 62.718 63.200 0.019 0.000 0.803 310 S HN 0.642 nan 8.310 nan 0.000 0.480 311 T N -1.541 113.036 114.554 0.039 0.000 3.129 311 T HA 0.405 4.754 4.350 -0.002 0.000 0.251 311 T C 1.362 176.094 174.700 0.054 0.000 1.117 311 T CA 0.619 62.746 62.100 0.044 0.000 1.034 311 T CB 0.077 68.975 68.868 0.050 0.000 0.968 311 T HN 0.508 nan 8.240 nan 0.000 0.526 312 G N 1.815 110.650 108.800 0.059 0.000 2.147 312 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.244 312 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.244 312 G C 0.584 175.541 174.900 0.095 0.000 1.005 312 G CA 0.358 45.498 45.100 0.066 0.000 0.713 312 G HN 0.569 nan 8.290 nan 0.000 0.515 313 K N -1.267 119.208 120.400 0.126 0.000 2.358 313 K HA 0.466 4.784 4.320 -0.002 0.000 0.197 313 K C 0.201 176.977 176.600 0.294 0.000 1.025 313 K CA 0.120 56.532 56.287 0.208 0.000 1.104 313 K CB 0.721 33.358 32.500 0.229 0.000 0.855 313 K HN 0.368 nan 8.250 nan 0.000 0.531 314 L N 0.687 122.025 121.223 0.193 0.000 2.505 314 L HA 0.352 4.691 4.340 -0.002 0.000 0.266 314 L C -2.167 174.802 176.870 0.166 0.000 0.954 314 L CA -0.520 54.442 54.840 0.204 0.000 0.852 314 L CB 2.089 44.201 42.059 0.089 0.000 1.282 314 L HN -0.184 nan 8.230 nan 0.000 0.403 315 D N 2.112 122.654 120.400 0.237 0.000 2.414 315 D HA 0.339 4.978 4.640 -0.002 0.000 0.232 315 D C 0.639 177.088 176.300 0.248 0.000 1.070 315 D CA 0.225 54.336 54.000 0.185 0.000 0.839 315 D CB 1.847 42.727 40.800 0.134 0.000 1.079 315 D HN 0.733 nan 8.370 nan 0.000 0.521 316 T N -0.629 114.012 114.554 0.146 0.000 3.060 316 T HA -0.046 4.303 4.350 -0.002 0.000 0.249 316 T C 1.748 176.526 174.700 0.130 0.000 1.079 316 T CA 0.600 62.777 62.100 0.128 0.000 1.013 316 T CB -0.041 68.849 68.868 0.037 0.000 0.975 316 T HN 0.235 nan 8.240 nan 0.000 0.518 317 S N 1.979 117.744 115.700 0.110 0.000 2.419 317 S HA -0.068 4.401 4.470 -0.002 0.000 0.233 317 S C 1.930 176.588 174.600 0.096 0.000 1.016 317 S CA 0.533 58.783 58.200 0.082 0.000 0.974 317 S CB -0.548 62.686 63.200 0.057 0.000 0.786 317 S HN 0.522 nan 8.310 nan 0.000 0.492 318 K N 0.742 121.216 120.400 0.124 0.000 2.362 318 K HA 0.145 4.463 4.320 -0.002 0.000 0.200 318 K C 1.730 178.424 176.600 0.156 0.000 1.046 318 K CA 0.861 57.215 56.287 0.111 0.000 0.952 318 K CB -0.369 32.150 32.500 0.030 0.000 0.753 318 K HN 0.461 nan 8.250 nan 0.000 0.466 319 L N 0.767 122.095 121.223 0.175 0.000 2.313 319 L HA 0.020 4.359 4.340 -0.002 0.000 0.214 319 L C 0.899 177.845 176.870 0.127 0.000 1.119 319 L CA 0.356 55.285 54.840 0.149 0.000 0.809 319 L CB -0.088 42.039 42.059 0.113 0.000 0.933 319 L HN 0.082 nan 8.230 nan 0.000 0.449 320 I N 0.326 120.962 120.570 0.109 0.000 2.337 320 I HA 0.005 4.174 4.170 -0.002 0.000 0.291 320 I C 1.322 177.484 176.117 0.075 0.000 1.046 320 I CA -0.023 61.330 61.300 0.089 0.000 1.324 320 I CB 1.413 39.450 38.000 0.061 0.000 1.409 320 I HN 0.096 nan 8.210 nan 0.000 0.494 321 T N 0.638 115.247 114.554 0.092 0.000 2.990 321 T HA 0.191 4.540 4.350 -0.002 0.000 0.249 321 T C 0.388 174.960 174.700 -0.215 0.000 1.039 321 T CA 0.208 62.313 62.100 0.008 0.000 1.036 321 T CB 0.035 68.985 68.868 0.136 0.000 0.994 321 T HN 0.523 nan 8.240 nan 0.000 0.489 322 H N 0.258 119.277 119.070 -0.085 0.000 2.806 322 H HA 0.714 5.269 4.556 -0.002 0.000 0.367 322 H C -0.906 174.253 175.328 -0.283 0.000 1.136 322 H CA -0.755 55.150 56.048 -0.239 0.000 1.178 322 H CB 1.591 31.198 29.762 -0.258 0.000 1.718 322 H HN 0.045 nan 8.280 nan 0.000 0.540 323 R N 2.892 123.205 120.500 -0.312 0.000 2.451 323 R HA 0.403 4.742 4.340 -0.002 0.000 0.307 323 R C -1.294 174.817 176.300 -0.316 0.000 0.965 323 R CA -0.544 55.431 56.100 -0.207 0.000 0.865 323 R CB 1.336 31.572 30.300 -0.105 0.000 1.174 323 R HN 0.349 nan 8.270 nan 0.000 0.455 324 F N 0.740 120.709 119.950 0.032 0.000 2.541 324 F HA 0.428 4.953 4.527 -0.002 0.000 0.331 324 F C 0.612 176.413 175.800 0.001 0.000 1.057 324 F CA -0.839 57.171 58.000 0.016 0.000 0.975 324 F CB 1.750 40.750 39.000 -0.000 0.000 1.246 324 F HN 0.124 nan 8.300 nan 0.000 0.484 325 E N 1.122 121.452 120.200 0.217 0.000 2.199 325 E HA 0.564 4.913 4.350 -0.002 0.000 0.265 325 E C -0.414 176.226 176.600 0.067 0.000 0.882 325 E CA -0.518 55.950 56.400 0.113 0.000 0.759 325 E CB 1.792 31.555 29.700 0.106 0.000 1.148 325 E HN 0.822 nan 8.360 nan 0.000 0.412 326 G N 1.547 110.352 108.800 0.009 0.000 2.906 326 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 326 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 326 G C 0.174 175.040 174.900 -0.058 0.000 1.170 326 G CA -0.352 44.723 45.100 -0.043 0.000 0.775 326 G HN 0.468 nan 8.290 nan 0.000 0.630 327 L N 1.250 122.429 121.223 -0.074 0.000 2.081 327 L HA -0.065 4.273 4.340 -0.002 0.000 0.212 327 L C 2.806 179.667 176.870 -0.015 0.000 1.080 327 L CA 3.246 58.071 54.840 -0.025 0.000 0.754 327 L CB -0.520 41.542 42.059 0.005 0.000 0.893 327 L HN 0.963 nan 8.230 nan 0.000 0.433 328 E N -1.343 118.764 120.200 -0.155 0.000 2.209 328 E HA -0.237 4.111 4.350 -0.002 0.000 0.196 328 E C 1.443 178.045 176.600 0.003 0.000 0.993 328 E CA 1.046 57.334 56.400 -0.187 0.000 0.819 328 E CB -0.398 29.102 29.700 -0.333 0.000 0.745 328 E HN 0.386 nan 8.360 nan 0.000 0.477 329 K N 1.241 121.578 120.400 -0.106 0.000 2.515 329 K HA -0.043 4.275 4.320 -0.002 0.000 0.196 329 K C 2.228 178.602 176.600 -0.378 0.000 1.038 329 K CA 1.013 57.130 56.287 -0.283 0.000 0.967 329 K CB -0.047 32.277 32.500 -0.293 0.000 0.780 329 K HN 0.379 nan 8.250 nan 0.000 0.483 330 V N -1.320 118.440 119.914 -0.255 0.000 2.759 330 V HA -0.183 3.936 4.120 -0.002 0.000 0.256 330 V C 2.170 178.029 176.094 -0.393 0.000 1.080 330 V CA 1.677 63.675 62.300 -0.503 0.000 1.101 330 V CB -0.497 30.713 31.823 -1.022 0.000 0.698 330 V HN 0.263 nan 8.190 nan 0.000 0.477 331 E N 1.287 121.395 120.200 -0.152 0.000 2.028 331 E HA -0.242 4.107 4.350 -0.002 0.000 0.190 331 E C 1.849 178.372 176.600 -0.129 0.000 0.984 331 E CA 1.753 58.106 56.400 -0.078 0.000 0.800 331 E CB -0.186 29.601 29.700 0.145 0.000 0.758 331 E HN 0.728 nan 8.360 nan 0.000 0.448 332 D N 0.663 120.925 120.400 -0.229 0.000 2.123 332 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 332 D C 1.849 177.929 176.300 -0.366 0.000 0.992 332 D CA 1.651 55.459 54.000 -0.320 0.000 0.833 332 D CB -0.241 40.237 40.800 -0.536 0.000 0.954 332 D HN 0.325 nan 8.370 nan 0.000 0.455 333 A N 0.345 122.860 122.820 -0.508 0.000 1.902 333 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 333 A C 2.039 179.567 177.584 -0.094 0.000 1.181 333 A CA 0.958 52.845 52.037 -0.250 0.000 0.623 333 A CB -0.733 18.154 19.000 -0.187 0.000 0.818 333 A HN 0.246 nan 8.150 nan 0.000 0.443 334 L N -0.632 120.540 121.223 -0.085 0.000 2.093 334 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 334 L C 2.407 179.290 176.870 0.021 0.000 1.085 334 L CA 1.926 56.790 54.840 0.039 0.000 0.755 334 L CB -0.523 41.612 42.059 0.126 0.000 0.904 334 L HN 0.428 nan 8.230 nan 0.000 0.435 335 M N -1.471 118.116 119.600 -0.021 0.000 2.279 335 M HA -0.224 4.254 4.480 -0.002 0.000 0.264 335 M C 2.078 178.310 176.300 -0.113 0.000 1.062 335 M CA 1.496 56.753 55.300 -0.072 0.000 1.099 335 M CB -0.271 32.300 32.600 -0.048 0.000 1.394 335 M HN 0.310 nan 8.290 nan 0.000 0.426 336 L N -0.623 120.547 121.223 -0.088 0.000 2.109 336 L HA -0.165 4.173 4.340 -0.002 0.000 0.207 336 L C 2.417 179.236 176.870 -0.085 0.000 1.086 336 L CA 0.656 55.440 54.840 -0.094 0.000 0.760 336 L CB -0.403 41.585 42.059 -0.117 0.000 0.910 336 L HN 0.358 nan 8.230 nan 0.000 0.437 337 M N -0.450 119.114 119.600 -0.059 0.000 2.358 337 M HA -0.203 4.276 4.480 -0.002 0.000 0.264 337 M C 2.058 178.299 176.300 -0.097 0.000 1.064 337 M CA 1.473 56.746 55.300 -0.046 0.000 1.093 337 M CB -0.966 31.631 32.600 -0.005 0.000 1.401 337 M HN 0.203 nan 8.290 nan 0.000 0.440 338 K N 0.277 120.571 120.400 -0.177 0.000 2.128 338 K HA -0.029 4.290 4.320 -0.002 0.000 0.202 338 K C 1.165 177.617 176.600 -0.247 0.000 1.050 338 K CA 0.692 56.788 56.287 -0.318 0.000 0.966 338 K CB 0.226 32.316 32.500 -0.683 0.000 0.759 338 K HN 0.272 nan 8.250 nan 0.000 0.454 339 N N 1.548 120.133 118.700 -0.191 0.000 2.461 339 N HA -0.046 4.693 4.740 -0.002 0.000 0.188 339 N C -0.428 175.037 175.510 -0.076 0.000 1.134 339 N CA 0.319 53.290 53.050 -0.130 0.000 0.878 339 N CB 0.163 38.585 38.487 -0.109 0.000 0.972 339 N HN -0.010 nan 8.380 nan 0.000 0.456 340 K N 0.696 121.057 120.400 -0.064 0.000 3.730 340 K HA -0.139 4.180 4.320 -0.002 0.000 0.276 340 K C -2.329 174.273 176.600 0.002 0.000 0.904 340 K CA 0.327 56.600 56.287 -0.024 0.000 0.741 340 K CB -1.579 30.911 32.500 -0.017 0.000 1.542 340 K HN 0.317 nan 8.250 nan 0.000 0.446 341 P HA 0.150 nan 4.420 nan 0.000 0.274 341 P C 0.869 178.204 177.300 0.058 0.000 1.256 341 P CA 0.026 63.146 63.100 0.035 0.000 0.795 341 P CB 0.610 32.337 31.700 0.046 0.000 1.038 342 A N 0.157 123.011 122.820 0.057 0.000 1.930 342 A HA -0.193 4.125 4.320 -0.002 0.000 0.217 342 A C 1.962 179.591 177.584 0.075 0.000 1.175 342 A CA 1.719 53.794 52.037 0.063 0.000 0.627 342 A CB -1.360 17.667 19.000 0.046 0.000 0.815 342 A HN 0.625 nan 8.150 nan 0.000 0.443 343 D N -0.640 119.805 120.400 0.075 0.000 2.228 343 D HA -0.118 4.520 4.640 -0.002 0.000 0.203 343 D C 0.579 176.960 176.300 0.136 0.000 0.988 343 D CA 0.631 54.672 54.000 0.068 0.000 0.864 343 D CB -0.080 40.786 40.800 0.110 0.000 0.928 343 D HN 0.371 nan 8.370 nan 0.000 0.469 344 L N 0.648 121.981 121.223 0.183 0.000 2.292 344 L HA 0.260 4.598 4.340 -0.002 0.000 0.284 344 L C 0.685 177.660 176.870 0.176 0.000 1.065 344 L CA -0.256 54.712 54.840 0.213 0.000 0.806 344 L CB 1.192 43.329 42.059 0.130 0.000 1.175 344 L HN -0.149 nan 8.230 nan 0.000 0.431 345 I N 2.208 122.892 120.570 0.191 0.000 4.083 345 I HA 0.303 4.472 4.170 -0.002 0.000 0.240 345 I C -0.071 176.123 176.117 0.127 0.000 1.088 345 I CA -0.362 61.029 61.300 0.151 0.000 1.651 345 I CB 0.139 38.236 38.000 0.162 0.000 1.573 345 I HN 0.362 nan 8.210 nan 0.000 0.451 346 K N 1.575 122.060 120.400 0.141 0.000 2.541 346 K HA 0.459 4.778 4.320 -0.002 0.000 0.250 346 K C -2.695 173.995 176.600 0.150 0.000 0.950 346 K CA -1.902 54.456 56.287 0.119 0.000 0.805 346 K CB 2.399 34.956 32.500 0.095 0.000 1.166 346 K HN -0.160 nan 8.250 nan 0.000 0.430 347 P HA 0.328 nan 4.420 nan 0.000 0.276 347 P C -0.725 176.677 177.300 0.170 0.000 1.244 347 P CA -0.637 62.585 63.100 0.203 0.000 0.801 347 P CB 0.930 32.812 31.700 0.303 0.000 1.006 348 V N 1.962 121.975 119.914 0.166 0.000 2.735 348 V HA 0.393 4.512 4.120 -0.002 0.000 0.310 348 V C -0.283 175.915 176.094 0.173 0.000 1.061 348 V CA -0.721 61.657 62.300 0.131 0.000 0.913 348 V CB 2.461 34.332 31.823 0.080 0.000 1.005 348 V HN 0.189 nan 8.190 nan 0.000 0.428 349 V N 3.826 123.815 119.914 0.126 0.000 2.448 349 V HA 0.591 4.710 4.120 -0.002 0.000 0.295 349 V C -0.145 175.973 176.094 0.040 0.000 1.025 349 V CA -0.774 61.594 62.300 0.114 0.000 0.859 349 V CB 1.836 33.677 31.823 0.030 0.000 0.988 349 V HN 0.828 nan 8.190 nan 0.000 0.431 350 R N 3.993 124.500 120.500 0.012 0.000 2.407 350 R HA 0.741 5.080 4.340 -0.002 0.000 0.303 350 R C -1.308 174.882 176.300 -0.184 0.000 0.981 350 R CA -0.324 55.715 56.100 -0.101 0.000 0.905 350 R CB 1.008 31.242 30.300 -0.111 0.000 1.099 350 R HN 0.624 nan 8.270 nan 0.000 0.459 351 I N 3.579 123.985 120.570 -0.272 0.000 2.465 351 I HA 0.357 4.525 4.170 -0.002 0.000 0.291 351 I C -0.449 175.355 176.117 -0.522 0.000 1.014 351 I CA -0.457 60.653 61.300 -0.317 0.000 1.093 351 I CB 1.988 39.873 38.000 -0.192 0.000 1.267 351 I HN 0.663 nan 8.210 nan 0.000 0.431 352 H N 4.357 123.213 119.070 -0.356 0.000 2.616 352 H HA 0.699 5.254 4.556 -0.002 0.000 0.353 352 H C -1.441 173.540 175.328 -0.578 0.000 1.170 352 H CA -0.530 55.339 56.048 -0.298 0.000 1.212 352 H CB 1.708 31.396 29.762 -0.123 0.000 1.653 352 H HN 0.410 nan 8.280 nan 0.000 0.537 353 Y N -0.143 120.254 120.300 0.160 0.000 2.512 353 Y HA 0.122 4.670 4.550 -0.003 0.000 0.348 353 Y C 0.641 176.584 175.900 0.072 0.000 0.990 353 Y CA -0.959 57.193 58.100 0.088 0.000 1.033 353 Y CB 1.371 39.866 38.460 0.059 0.000 1.259 353 Y HN 0.650 nan 8.280 nan 0.000 0.461 354 D N 0.678 121.191 120.400 0.189 0.000 2.133 354 D HA -0.171 4.468 4.640 -0.002 0.000 0.195 354 D C 0.742 177.110 176.300 0.113 0.000 0.997 354 D CA 2.021 56.089 54.000 0.113 0.000 0.840 354 D CB -0.109 40.741 40.800 0.084 0.000 0.947 354 D HN 0.736 nan 8.370 nan 0.000 0.452 355 D N -0.333 120.148 120.400 0.136 0.000 2.525 355 D HA -0.007 4.631 4.640 -0.002 0.000 0.229 355 D C 1.202 177.564 176.300 0.104 0.000 1.202 355 D CA -0.124 53.935 54.000 0.099 0.000 0.828 355 D CB -0.322 40.521 40.800 0.073 0.000 1.008 355 D HN 0.201 nan 8.370 nan 0.000 0.493 356 E N 0.485 120.782 120.200 0.161 0.000 2.118 356 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 356 E C 0.408 177.069 176.600 0.102 0.000 0.992 356 E CA 1.143 57.645 56.400 0.169 0.000 0.804 356 E CB 0.226 30.078 29.700 0.253 0.000 0.741 356 E HN 0.122 nan 8.360 nan 0.000 0.458 357 D N -1.246 119.204 120.400 0.085 0.000 2.369 357 D HA -0.006 4.633 4.640 -0.002 0.000 0.211 357 D C 1.172 177.494 176.300 0.037 0.000 1.077 357 D CA 0.888 54.921 54.000 0.056 0.000 0.842 357 D CB 0.911 41.740 40.800 0.048 0.000 0.947 357 D HN 0.271 nan 8.370 nan 0.000 0.509 358 T N -2.220 112.362 114.554 0.047 0.000 3.004 358 T HA 0.148 4.497 4.350 -0.002 0.000 0.266 358 T C 0.690 175.452 174.700 0.103 0.000 0.986 358 T CA -0.424 61.700 62.100 0.039 0.000 0.902 358 T CB 0.196 69.085 68.868 0.036 0.000 1.118 358 T HN -0.084 nan 8.240 nan 0.000 0.522 359 L N 4.056 125.337 121.223 0.097 0.000 2.540 359 L HA 0.396 4.734 4.340 -0.002 0.000 0.276 359 L C -0.095 176.882 176.870 0.178 0.000 1.212 359 L CA 0.564 55.468 54.840 0.108 0.000 0.893 359 L CB -0.376 41.689 42.059 0.010 0.000 1.138 359 L HN 0.700 nan 8.230 nan 0.000 0.491 360 H N 0.000 119.056 119.070 -0.023 0.000 2.539 360 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 360 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 360 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496