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 3gh1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIIQVSPAG SXDLLSQLEV ERLKKTXXSD LYQLYRNCSL AVLNSXXXTD DATA SEQUENCE NSKELLDKYK NFDITVXRRE RGIKLELANP PEHAFVDGQI IKGIQEHLFS DATA SEQUENCE VLRDIVYVNX HLADXXXXXX TNATHITNLV FGILRNAGAL IPGATPNLVV DATA SEQUENCE CWGGHSINEV EYQYTREVGH ELGLRELNIC TGCGPGAXEG PXKGAAVGHA DATA SEQUENCE KQRYSEYRYL GLTEPSIIAA EPPNPIVNEL VIXPDIEKRL EAFVRXAHGI DATA SEQUENCE IIFPGGPGTA EELLYILGIX XHPENADQPX PIVLTGPKQS EAYFRSLDKF DATA SEQUENCE ITDTLGEAAR KHYSIAIDNP AEAARIXSNA XPLVRQHRKD KEDAYSFNWS DATA SEQUENCE LKIEPEFQLP FEPNHESXAN LDLHLNQRPE VLAANLRRAF SGVVAGNVKA DATA SEQUENCE EGIREIERHG PFEXHGDPVL XKKXDQLLND FVAQNRXKLP GGSAYEPCYK DATA SEQUENCE IVTEGXXHHH H 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 L N 2.283 123.524 121.223 0.030 0.000 2.265 3 L HA 0.738 5.077 4.340 -0.001 0.000 0.288 3 L C -1.194 175.704 176.870 0.046 0.000 1.058 3 L CA -0.265 54.592 54.840 0.028 0.000 0.809 3 L CB 0.284 42.351 42.059 0.013 0.000 1.179 3 L HN 0.737 nan 8.230 nan 0.000 0.429 4 I N 6.492 127.088 120.570 0.043 0.000 2.362 4 I HA 0.420 4.589 4.170 -0.001 0.000 0.289 4 I C -0.646 175.514 176.117 0.072 0.000 0.994 4 I CA -0.254 61.075 61.300 0.048 0.000 1.158 4 I CB 1.426 39.443 38.000 0.028 0.000 1.315 4 I HN 0.422 nan 8.210 nan 0.000 0.451 5 I N 5.639 126.267 120.570 0.097 0.000 2.465 5 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 5 I C -0.313 175.857 176.117 0.088 0.000 1.014 5 I CA -0.770 60.605 61.300 0.125 0.000 1.093 5 I CB 1.896 40.033 38.000 0.228 0.000 1.267 5 I HN 0.478 nan 8.210 nan 0.000 0.431 6 Q N 4.702 124.549 119.800 0.079 0.000 2.256 6 Q HA 0.447 4.786 4.340 -0.001 0.000 0.254 6 Q C -0.690 175.352 176.000 0.071 0.000 0.916 6 Q CA -0.514 55.330 55.803 0.068 0.000 0.932 6 Q CB 2.704 31.481 28.738 0.064 0.000 1.207 6 Q HN 0.339 nan 8.270 nan 0.000 0.426 7 V N 2.204 122.165 119.914 0.079 0.000 2.357 7 V HA 0.231 4.350 4.120 -0.001 0.000 0.284 7 V C 0.246 176.462 176.094 0.204 0.000 1.018 7 V CA -0.540 61.824 62.300 0.107 0.000 0.841 7 V CB 1.639 33.488 31.823 0.044 0.000 0.991 7 V HN 0.697 nan 8.190 nan 0.000 0.437 8 S N 6.226 122.031 115.700 0.174 0.000 2.593 8 S HA 0.368 4.837 4.470 -0.001 0.000 0.269 8 S C -2.209 172.479 174.600 0.147 0.000 1.334 8 S CA -0.661 57.621 58.200 0.136 0.000 1.015 8 S CB 0.756 63.995 63.200 0.064 0.000 0.912 8 S HN 0.600 nan 8.310 nan 0.000 0.541 9 P HA 0.117 nan 4.420 nan 0.000 0.267 9 P C -1.066 175.939 177.300 -0.492 0.000 1.201 9 P CA -0.063 62.880 63.100 -0.261 0.000 0.775 9 P CB 0.291 31.895 31.700 -0.162 0.000 0.854 10 A N 2.725 124.898 122.820 -1.078 0.000 2.388 10 A HA 0.486 4.806 4.320 -0.001 0.000 0.257 10 A C 0.942 178.294 177.584 -0.387 0.000 1.095 10 A CA 0.109 51.639 52.037 -0.844 0.000 0.791 10 A CB -0.356 17.976 19.000 -1.113 0.000 1.029 10 A HN 0.628 nan 8.150 nan 0.000 0.489 11 G N 1.982 110.648 108.800 -0.222 0.000 2.254 11 G HA2 0.523 4.482 3.960 -0.001 0.000 0.253 11 G HA3 0.523 4.482 3.960 -0.001 0.000 0.253 11 G C 0.512 175.328 174.900 -0.139 0.000 1.246 11 G CA 0.986 46.000 45.100 -0.143 0.000 0.946 11 G HN 2.621 nan 8.290 nan 0.000 0.474 15 L N 1.144 122.365 121.223 -0.003 0.000 2.514 15 L HA 0.161 4.500 4.340 -0.001 0.000 0.280 15 L C 0.228 177.110 176.870 0.021 0.000 1.223 15 L CA 0.300 55.144 54.840 0.007 0.000 0.864 15 L CB 0.037 42.098 42.059 0.003 0.000 1.118 15 L HN 0.188 nan 8.230 nan 0.000 0.494 16 L N 1.944 123.182 121.223 0.026 0.000 2.322 16 L HA 0.471 4.810 4.340 -0.001 0.000 0.269 16 L C 0.377 177.257 176.870 0.017 0.000 1.012 16 L CA -0.589 54.268 54.840 0.027 0.000 0.815 16 L CB 2.012 44.090 42.059 0.032 0.000 1.295 16 L HN 0.707 nan 8.230 nan 0.000 0.438 17 S N -0.316 115.391 115.700 0.012 0.000 2.693 17 S HA 0.173 4.642 4.470 -0.001 0.000 0.276 17 S C 0.445 175.046 174.600 0.001 0.000 1.192 17 S CA -0.490 57.713 58.200 0.005 0.000 0.994 17 S CB 1.783 64.984 63.200 0.001 0.000 1.012 17 S HN 0.622 nan 8.310 nan 0.000 0.550 18 Q N -0.069 119.730 119.800 -0.001 0.000 2.079 18 Q HA -0.041 4.299 4.340 -0.001 0.000 0.200 18 Q C 1.811 177.805 176.000 -0.010 0.000 0.974 18 Q CA 1.685 57.485 55.803 -0.004 0.000 0.840 18 Q CB -0.861 27.875 28.738 -0.004 0.000 0.898 18 Q HN 0.771 nan 8.270 nan 0.000 0.430 19 L N 0.765 121.981 121.223 -0.011 0.000 2.081 19 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 19 L C 1.747 178.606 176.870 -0.019 0.000 1.080 19 L CA 2.066 56.896 54.840 -0.017 0.000 0.754 19 L CB -0.423 41.624 42.059 -0.020 0.000 0.893 19 L HN 0.300 nan 8.230 nan 0.000 0.433 20 E N -1.507 118.684 120.200 -0.015 0.000 2.204 20 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 20 E C 1.886 178.472 176.600 -0.024 0.000 0.989 20 E CA 1.209 57.600 56.400 -0.015 0.000 0.824 20 E CB 0.111 29.812 29.700 0.000 0.000 0.756 20 E HN 0.412 nan 8.360 nan 0.000 0.477 21 V N 0.932 120.832 119.914 -0.025 0.000 3.635 21 V HA -0.077 4.042 4.120 -0.001 0.000 0.266 21 V C 1.895 177.969 176.094 -0.033 0.000 1.316 21 V CA 0.655 62.931 62.300 -0.040 0.000 1.060 21 V CB 0.317 32.123 31.823 -0.028 0.000 0.820 21 V HN 0.284 nan 8.190 nan 0.000 0.447 22 E N 1.367 121.555 120.200 -0.021 0.000 2.160 22 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 22 E C 1.870 178.465 176.600 -0.009 0.000 0.991 22 E CA 1.374 57.764 56.400 -0.016 0.000 0.810 22 E CB -0.328 29.363 29.700 -0.014 0.000 0.742 22 E HN 0.572 nan 8.360 nan 0.000 0.466 23 R N 0.620 121.115 120.500 -0.008 0.000 2.285 23 R HA 0.024 4.364 4.340 -0.001 0.000 0.213 23 R C 1.884 178.208 176.300 0.039 0.000 1.068 23 R CA 0.776 56.883 56.100 0.011 0.000 1.004 23 R CB -0.275 30.030 30.300 0.007 0.000 0.873 23 R HN 0.314 nan 8.270 nan 0.000 0.467 24 L N 1.066 122.301 121.223 0.020 0.000 2.611 24 L HA 0.116 4.455 4.340 -0.001 0.000 0.229 24 L C 0.263 177.212 176.870 0.132 0.000 1.137 24 L CA 0.082 54.971 54.840 0.081 0.000 0.901 24 L CB -0.065 41.935 42.059 -0.097 0.000 1.098 24 L HN 0.015 nan 8.230 nan 0.000 0.456 25 K N 1.433 121.843 120.400 0.016 0.000 2.258 25 K HA 0.093 4.412 4.320 -0.001 0.000 0.264 25 K C 0.214 176.657 176.600 -0.263 0.000 1.007 25 K CA -0.411 55.817 56.287 -0.098 0.000 0.941 25 K CB 0.877 33.330 32.500 -0.077 0.000 0.966 25 K HN -0.080 nan 8.250 nan 0.000 0.480 26 K N 2.626 122.664 120.400 -0.603 0.000 2.361 26 K HA -0.042 4.277 4.320 -0.001 0.000 0.283 26 K C -0.050 176.407 176.600 -0.238 0.000 1.078 26 K CA 0.334 56.224 56.287 -0.663 0.000 1.041 26 K CB 0.115 32.167 32.500 -0.748 0.000 0.932 26 K HN 0.696 nan 8.250 nan 0.000 0.462 31 D N 2.887 123.329 120.400 0.070 0.000 2.319 31 D HA 0.099 4.738 4.640 -0.001 0.000 0.230 31 D C 1.585 177.937 176.300 0.087 0.000 1.094 31 D CA 0.004 54.051 54.000 0.078 0.000 0.856 31 D CB 0.151 40.985 40.800 0.057 0.000 0.915 31 D HN 0.397 nan 8.370 nan 0.000 0.517 32 L N 0.017 121.298 121.223 0.097 0.000 2.017 32 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 32 L C 2.159 179.116 176.870 0.145 0.000 1.073 32 L CA 1.555 56.456 54.840 0.102 0.000 0.745 32 L CB -0.685 41.424 42.059 0.083 0.000 0.894 32 L HN 0.084 nan 8.230 nan 0.000 0.432 33 Y N -0.333 120.024 120.300 0.096 0.000 2.069 33 Y HA -0.391 4.158 4.550 -0.002 0.000 0.278 33 Y C 2.612 178.599 175.900 0.145 0.000 1.175 33 Y CA 2.221 60.405 58.100 0.140 0.000 1.134 33 Y CB -0.152 38.364 38.460 0.094 0.000 0.965 33 Y HN 0.288 nan 8.280 nan 0.000 0.498 34 Q N 0.327 120.096 119.800 -0.053 0.000 2.096 34 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 34 Q C 2.479 178.410 176.000 -0.116 0.000 0.982 34 Q CA 1.902 57.634 55.803 -0.119 0.000 0.850 34 Q CB -0.784 27.969 28.738 0.026 0.000 0.901 34 Q HN 0.681 nan 8.270 nan 0.000 0.422 35 L N -0.325 120.880 121.223 -0.031 0.000 2.056 35 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 35 L C 2.446 179.313 176.870 -0.005 0.000 1.078 35 L CA 1.390 56.228 54.840 -0.003 0.000 0.749 35 L CB -0.362 41.720 42.059 0.038 0.000 0.901 35 L HN 0.162 nan 8.230 nan 0.000 0.433 36 Y N 0.732 120.959 120.300 -0.121 0.000 2.114 36 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 36 Y C 2.834 178.648 175.900 -0.143 0.000 1.143 36 Y CA 2.055 60.091 58.100 -0.108 0.000 1.135 36 Y CB -0.497 37.920 38.460 -0.072 0.000 0.980 36 Y HN 0.132 nan 8.280 nan 0.000 0.499 37 R N 0.320 120.507 120.500 -0.522 0.000 2.096 37 R HA -0.224 4.115 4.340 -0.001 0.000 0.240 37 R C 1.793 177.998 176.300 -0.158 0.000 1.139 37 R CA 2.127 57.964 56.100 -0.438 0.000 0.952 37 R CB -0.366 29.571 30.300 -0.605 0.000 0.854 37 R HN 0.416 nan 8.270 nan 0.000 0.436 38 N N 0.172 118.783 118.700 -0.148 0.000 2.188 38 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 38 N C 1.850 177.290 175.510 -0.117 0.000 1.018 38 N CA 1.399 54.395 53.050 -0.089 0.000 0.858 38 N CB -0.653 37.805 38.487 -0.049 0.000 0.989 38 N HN 0.306 nan 8.380 nan 0.000 0.426 39 C N 0.328 119.555 119.300 -0.122 0.000 2.440 39 C HA 0.062 4.521 4.460 -0.001 0.000 0.278 39 C C 2.877 177.768 174.990 -0.166 0.000 1.295 39 C CA 0.491 59.442 59.018 -0.111 0.000 1.738 39 C CB -0.934 26.774 27.740 -0.055 0.000 1.987 39 C HN 0.409 nan 8.230 nan 0.000 0.492 40 S N 0.869 116.418 115.700 -0.252 0.000 2.387 40 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 40 S C 1.718 176.125 174.600 -0.322 0.000 1.026 40 S CA 0.822 58.865 58.200 -0.261 0.000 0.972 40 S CB -0.420 62.575 63.200 -0.342 0.000 0.814 40 S HN 0.508 nan 8.310 nan 0.000 0.477 41 L N 2.386 123.347 121.223 -0.437 0.000 2.012 41 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 41 L C 2.387 178.980 176.870 -0.461 0.000 1.073 41 L CA 2.028 56.407 54.840 -0.769 0.000 0.748 41 L CB -1.154 40.548 42.059 -0.595 0.000 0.891 41 L HN 0.263 nan 8.230 nan 0.000 0.431 42 A N -1.427 121.234 122.820 -0.264 0.000 1.940 42 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 42 A C 2.308 179.807 177.584 -0.141 0.000 1.176 42 A CA 1.974 53.914 52.037 -0.162 0.000 0.631 42 A CB -1.096 17.841 19.000 -0.105 0.000 0.814 42 A HN 0.322 nan 8.150 nan 0.000 0.446 43 V N -0.282 119.545 119.914 -0.146 0.000 2.515 43 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 43 V C 2.374 178.402 176.094 -0.111 0.000 1.058 43 V CA 1.823 64.078 62.300 -0.074 0.000 1.064 43 V CB -0.508 31.293 31.823 -0.037 0.000 0.675 43 V HN 0.571 nan 8.190 nan 0.000 0.461 44 L N -0.294 120.781 121.223 -0.247 0.000 2.418 44 L HA 0.085 4.424 4.340 -0.001 0.000 0.218 44 L C 1.274 177.929 176.870 -0.358 0.000 1.125 44 L CA 0.637 55.289 54.840 -0.314 0.000 0.835 44 L CB -0.248 41.545 42.059 -0.443 0.000 0.953 44 L HN 0.270 nan 8.230 nan 0.000 0.454 45 N N 0.130 118.648 118.700 -0.304 0.000 2.920 45 N HA 0.054 4.793 4.740 -0.001 0.000 0.310 45 N C 0.067 175.598 175.510 0.036 0.000 1.384 45 N CA -0.200 52.753 53.050 -0.163 0.000 1.083 45 N CB 0.200 38.587 38.487 -0.167 0.000 1.389 45 N HN 0.149 nan 8.380 nan 0.000 0.521 51 D N 0.192 120.608 120.400 0.027 0.000 2.653 51 D HA 0.255 4.894 4.640 -0.001 0.000 0.258 51 D C -0.030 176.293 176.300 0.037 0.000 1.252 51 D CA -0.773 53.249 54.000 0.036 0.000 0.777 51 D CB 0.283 41.100 40.800 0.029 0.000 1.339 51 D HN 0.106 nan 8.370 nan 0.000 0.422 52 N N -1.066 117.663 118.700 0.048 0.000 2.235 52 N HA 0.024 4.763 4.740 -0.001 0.000 0.209 52 N C -0.555 174.967 175.510 0.020 0.000 1.122 52 N CA -0.378 52.681 53.050 0.014 0.000 0.845 52 N CB 0.593 39.066 38.487 -0.023 0.000 1.004 52 N HN 0.202 nan 8.380 nan 0.000 0.499 53 S N 0.862 116.582 115.700 0.033 0.000 2.566 53 S HA 0.268 4.737 4.470 -0.001 0.000 0.324 53 S C -0.467 174.147 174.600 0.023 0.000 1.081 53 S CA -0.703 57.516 58.200 0.032 0.000 1.105 53 S CB 0.585 63.808 63.200 0.038 0.000 0.981 53 S HN 0.101 nan 8.310 nan 0.000 0.464 54 K N 3.746 124.158 120.400 0.020 0.000 2.361 54 K HA 0.102 4.421 4.320 -0.001 0.000 0.283 54 K C 0.463 177.074 176.600 0.019 0.000 1.078 54 K CA 0.421 56.721 56.287 0.020 0.000 1.041 54 K CB 0.247 32.758 32.500 0.018 0.000 0.932 54 K HN 0.689 nan 8.250 nan 0.000 0.462 55 E N 1.966 122.179 120.200 0.021 0.000 2.581 55 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 55 E C 0.708 177.310 176.600 0.004 0.000 0.936 55 E CA 0.055 56.461 56.400 0.010 0.000 1.387 55 E CB 0.225 29.926 29.700 0.002 0.000 1.424 55 E HN 0.368 nan 8.360 nan 0.000 0.742 56 L N 0.835 122.077 121.223 0.031 0.000 2.291 56 L HA 0.009 4.349 4.340 -0.001 0.000 0.214 56 L C 1.511 178.449 176.870 0.114 0.000 1.120 56 L CA 0.871 55.749 54.840 0.064 0.000 0.799 56 L CB 0.077 42.235 42.059 0.165 0.000 0.925 56 L HN 0.131 nan 8.230 nan 0.000 0.446 57 L N -0.042 121.233 121.223 0.085 0.000 2.801 57 L HA -0.049 4.290 4.340 -0.001 0.000 0.250 57 L C 0.585 177.486 176.870 0.052 0.000 1.222 57 L CA 0.307 55.196 54.840 0.082 0.000 1.054 57 L CB -0.300 41.792 42.059 0.056 0.000 1.330 57 L HN 0.214 nan 8.230 nan 0.000 0.426 58 D N -1.853 118.558 120.400 0.017 0.000 2.401 58 D HA 0.006 4.645 4.640 -0.001 0.000 0.269 58 D C 1.545 177.810 176.300 -0.057 0.000 1.117 58 D CA 0.163 54.160 54.000 -0.006 0.000 0.829 58 D CB 0.573 41.364 40.800 -0.014 0.000 1.350 58 D HN 0.067 nan 8.370 nan 0.000 0.529 59 K N -0.300 120.013 120.400 -0.144 0.000 2.400 59 K HA 0.039 4.358 4.320 -0.001 0.000 0.194 59 K C -0.025 176.218 176.600 -0.594 0.000 1.033 59 K CA 0.556 56.616 56.287 -0.378 0.000 1.021 59 K CB 0.390 32.579 32.500 -0.520 0.000 0.808 59 K HN -0.008 nan 8.250 nan 0.000 0.505 60 Y N -0.780 119.549 120.300 0.048 0.000 2.712 60 Y HA 0.224 4.773 4.550 -0.001 0.000 0.250 60 Y C 0.761 176.731 175.900 0.117 0.000 1.101 60 Y CA -0.775 57.370 58.100 0.074 0.000 1.118 60 Y CB 0.549 39.022 38.460 0.022 0.000 1.203 60 Y HN -0.192 nan 8.280 nan 0.000 0.587 61 K N 1.698 122.195 120.400 0.161 0.000 2.113 61 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 61 K C 1.746 178.442 176.600 0.160 0.000 1.047 61 K CA 2.065 58.435 56.287 0.138 0.000 0.928 61 K CB 0.007 32.551 32.500 0.073 0.000 0.716 61 K HN 0.451 nan 8.250 nan 0.000 0.446 62 N N -0.061 118.736 118.700 0.162 0.000 2.521 62 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 62 N C 0.173 175.788 175.510 0.175 0.000 1.146 62 N CA 0.003 53.137 53.050 0.139 0.000 0.893 62 N CB -0.519 38.032 38.487 0.107 0.000 0.975 62 N HN 0.092 nan 8.380 nan 0.000 0.451 63 F N 2.056 122.070 119.950 0.106 0.000 2.607 63 F HA 0.180 4.706 4.527 -0.002 0.000 0.374 63 F C 0.012 175.855 175.800 0.073 0.000 1.104 63 F CA 0.264 58.308 58.000 0.073 0.000 1.296 63 F CB 0.338 39.364 39.000 0.045 0.000 1.085 63 F HN -0.016 nan 8.300 nan 0.000 0.584 64 D N 5.105 124.941 120.400 -0.939 0.000 2.615 64 D HA 0.456 5.095 4.640 -0.001 0.000 0.267 64 D C -1.419 174.325 176.300 -0.927 0.000 1.236 64 D CA -0.404 53.128 54.000 -0.781 0.000 0.839 64 D CB 2.490 43.173 40.800 -0.194 0.000 1.380 64 D HN 0.589 nan 8.370 nan 0.000 0.433 65 I N -0.023 120.320 120.570 -0.379 0.000 2.656 65 I HA 0.388 4.558 4.170 -0.001 0.000 0.292 65 I C -1.488 174.688 176.117 0.099 0.000 1.144 65 I CA -0.035 61.155 61.300 -0.184 0.000 1.038 65 I CB 2.175 40.079 38.000 -0.160 0.000 1.244 65 I HN 0.182 nan 8.210 nan 0.000 0.420 66 T N 5.834 120.429 114.554 0.068 0.000 2.861 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.287 66 T C -0.468 174.297 174.700 0.108 0.000 1.003 66 T CA -0.345 61.804 62.100 0.083 0.000 0.977 66 T CB 1.973 70.848 68.868 0.013 0.000 0.996 66 T HN 0.297 nan 8.240 nan 0.000 0.448 70 R N 1.194 121.713 120.500 0.031 0.000 3.003 70 R HA 0.221 4.560 4.340 -0.001 0.000 0.251 70 R C 1.004 177.312 176.300 0.015 0.000 1.265 70 R CA -0.729 55.386 56.100 0.024 0.000 1.026 70 R CB 0.222 30.541 30.300 0.031 0.000 1.307 70 R HN 0.722 nan 8.270 nan 0.000 0.475 71 E N 1.247 121.454 120.200 0.010 0.000 2.077 71 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 71 E C 0.437 177.036 176.600 -0.003 0.000 0.989 71 E CA 1.425 57.828 56.400 0.004 0.000 0.800 71 E CB 0.006 29.707 29.700 0.003 0.000 0.746 71 E HN 0.388 nan 8.360 nan 0.000 0.452 72 R N 1.032 121.529 120.500 -0.005 0.000 2.586 72 R HA 0.352 4.691 4.340 -0.001 0.000 0.306 72 R C 0.590 176.874 176.300 -0.027 0.000 1.079 72 R CA 0.262 56.351 56.100 -0.019 0.000 1.083 72 R CB 0.725 31.009 30.300 -0.027 0.000 1.306 72 R HN 0.364 nan 8.270 nan 0.000 0.567 73 G N 1.066 109.860 108.800 -0.009 0.000 2.451 73 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.208 73 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.208 73 G C -0.673 174.245 174.900 0.030 0.000 1.248 73 G CA -1.002 44.096 45.100 -0.004 0.000 0.989 73 G HN 0.035 nan 8.290 nan 0.000 0.559 74 I N 1.486 122.095 120.570 0.064 0.000 2.496 74 I HA 0.328 4.498 4.170 -0.001 0.000 0.285 74 I C 0.836 177.095 176.117 0.237 0.000 1.080 74 I CA 0.323 61.723 61.300 0.165 0.000 1.404 74 I CB 0.818 38.987 38.000 0.281 0.000 1.403 74 I HN 0.440 nan 8.210 nan 0.000 0.539 75 K N 6.338 126.859 120.400 0.202 0.000 2.203 75 K HA 0.721 5.040 4.320 -0.001 0.000 0.251 75 K C -0.997 175.712 176.600 0.182 0.000 0.944 75 K CA -0.761 55.656 56.287 0.217 0.000 0.829 75 K CB 2.409 34.982 32.500 0.122 0.000 1.125 75 K HN 0.394 nan 8.250 nan 0.000 0.430 76 L N 1.467 122.778 121.223 0.147 0.000 2.346 76 L HA 0.436 4.775 4.340 -0.001 0.000 0.274 76 L C -0.408 176.492 176.870 0.049 0.000 1.007 76 L CA -0.721 54.152 54.840 0.055 0.000 0.818 76 L CB 1.928 43.944 42.059 -0.071 0.000 1.284 76 L HN 0.645 nan 8.230 nan 0.000 0.424 77 E N 3.192 123.415 120.200 0.037 0.000 2.158 77 E HA 0.545 4.894 4.350 -0.001 0.000 0.271 77 E C -1.563 175.034 176.600 -0.004 0.000 0.911 77 E CA -0.629 55.786 56.400 0.025 0.000 0.767 77 E CB 1.463 31.174 29.700 0.018 0.000 1.120 77 E HN 0.469 nan 8.360 nan 0.000 0.405 78 L N 3.259 124.492 121.223 0.016 0.000 2.296 78 L HA 0.632 4.971 4.340 -0.001 0.000 0.286 78 L C -0.199 176.672 176.870 0.002 0.000 1.023 78 L CA -0.953 53.891 54.840 0.007 0.000 0.812 78 L CB 1.703 43.853 42.059 0.151 0.000 1.223 78 L HN 0.555 nan 8.230 nan 0.000 0.421 79 A N 3.134 125.886 122.820 -0.114 0.000 2.276 79 A HA 0.441 4.760 4.320 -0.001 0.000 0.316 79 A C 0.246 177.867 177.584 0.062 0.000 1.229 79 A CA -0.527 51.483 52.037 -0.044 0.000 0.851 79 A CB 0.181 19.122 19.000 -0.099 0.000 1.165 79 A HN 0.879 nan 8.150 nan 0.000 0.513 80 N N 0.694 119.470 118.700 0.127 0.000 2.688 80 N HA -0.111 4.628 4.740 -0.001 0.000 0.258 80 N C -2.616 173.086 175.510 0.320 0.000 1.016 80 N CA 0.968 54.133 53.050 0.192 0.000 0.747 80 N CB -1.503 37.092 38.487 0.181 0.000 0.895 80 N HN 0.545 nan 8.380 nan 0.000 0.543 81 P HA 0.236 nan 4.420 nan 0.000 0.275 81 P C -2.329 174.987 177.300 0.026 0.000 1.228 81 P CA -1.040 62.195 63.100 0.225 0.000 0.786 81 P CB 0.072 31.952 31.700 0.301 0.000 0.927 82 P HA -0.092 nan 4.420 nan 0.000 0.261 82 P C 0.925 178.163 177.300 -0.104 0.000 1.165 82 P CA 0.642 63.469 63.100 -0.456 0.000 0.759 82 P CB 0.136 31.221 31.700 -1.024 0.000 0.772 83 E N 2.150 122.366 120.200 0.028 0.000 2.338 83 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 83 E C 0.854 177.604 176.600 0.250 0.000 1.007 83 E CA 1.274 57.723 56.400 0.082 0.000 0.849 83 E CB -0.841 28.852 29.700 -0.012 0.000 0.774 83 E HN 0.650 nan 8.360 nan 0.000 0.506 84 H N -0.650 118.515 119.070 0.157 0.000 2.559 84 H HA 0.347 4.902 4.556 -0.001 0.000 0.273 84 H C 1.704 177.104 175.328 0.120 0.000 1.000 84 H CA 0.366 56.489 56.048 0.124 0.000 1.195 84 H CB 0.143 29.947 29.762 0.070 0.000 1.368 84 H HN 0.293 nan 8.280 nan 0.000 0.592 85 A N 0.661 123.495 122.820 0.024 0.000 2.235 85 A HA 0.121 4.440 4.320 -0.001 0.000 0.208 85 A C -0.113 177.370 177.584 -0.168 0.000 1.172 85 A CA 0.034 52.007 52.037 -0.107 0.000 0.786 85 A CB -0.591 18.239 19.000 -0.283 0.000 0.804 85 A HN 0.291 nan 8.150 nan 0.000 0.479 86 F N -1.458 118.481 119.950 -0.019 0.000 2.480 86 F HA 0.545 5.072 4.527 -0.001 0.000 0.329 86 F C -0.107 175.703 175.800 0.017 0.000 1.091 86 F CA -0.955 57.045 58.000 0.000 0.000 0.972 86 F CB 2.112 41.115 39.000 0.004 0.000 1.150 86 F HN -0.252 nan 8.300 nan 0.000 0.467 87 V N 2.255 122.275 119.914 0.177 0.000 2.407 87 V HA 0.250 4.369 4.120 -0.001 0.000 0.291 87 V C -0.942 175.228 176.094 0.127 0.000 1.018 87 V CA -0.934 61.438 62.300 0.121 0.000 0.842 87 V CB 1.222 33.085 31.823 0.066 0.000 0.996 87 V HN 0.826 nan 8.190 nan 0.000 0.426 88 D N 4.520 124.988 120.400 0.113 0.000 2.699 88 D HA -0.169 4.470 4.640 -0.001 0.000 0.239 88 D C 1.302 177.674 176.300 0.119 0.000 1.136 88 D CA 1.839 55.893 54.000 0.090 0.000 0.668 88 D CB -1.151 39.688 40.800 0.065 0.000 1.060 88 D HN 1.373 nan 8.370 nan 0.000 0.429 89 G N -0.947 107.956 108.800 0.171 0.000 2.184 89 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.264 89 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.264 89 G C 0.083 175.217 174.900 0.389 0.000 0.975 89 G CA 0.636 45.865 45.100 0.216 0.000 0.642 89 G HN 0.515 nan 8.290 nan 0.000 0.536 90 Q N -0.378 119.604 119.800 0.304 0.000 2.356 90 Q HA 0.613 4.952 4.340 -0.001 0.000 0.270 90 Q C 0.005 175.934 176.000 -0.117 0.000 1.058 90 Q CA -0.998 54.878 55.803 0.121 0.000 0.802 90 Q CB 2.207 30.977 28.738 0.054 0.000 1.303 90 Q HN 0.368 nan 8.270 nan 0.000 0.444 91 I N 2.392 122.728 120.570 -0.390 0.000 2.598 91 I HA 0.003 4.172 4.170 -0.001 0.000 0.284 91 I C 0.674 176.650 176.117 -0.235 0.000 1.140 91 I CA -0.057 60.930 61.300 -0.522 0.000 1.420 91 I CB 0.193 37.862 38.000 -0.551 0.000 1.387 91 I HN 0.449 nan 8.210 nan 0.000 0.553 92 I N 7.641 128.097 120.570 -0.191 0.000 2.906 92 I HA -0.147 4.022 4.170 -0.001 0.000 0.302 92 I C 1.590 177.639 176.117 -0.114 0.000 1.220 92 I CA 0.512 61.747 61.300 -0.109 0.000 1.441 92 I CB 0.148 38.100 38.000 -0.081 0.000 1.336 92 I HN 0.690 nan 8.210 nan 0.000 0.565 93 K N 4.771 125.126 120.400 -0.075 0.000 2.063 93 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 93 K C 2.023 178.564 176.600 -0.099 0.000 1.048 93 K CA 1.564 57.813 56.287 -0.064 0.000 0.928 93 K CB -0.297 32.182 32.500 -0.034 0.000 0.713 93 K HN 0.950 nan 8.250 nan 0.000 0.442 94 G N 1.421 110.143 108.800 -0.129 0.000 2.450 94 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 94 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 94 G C 1.471 176.076 174.900 -0.491 0.000 1.130 94 G CA 0.667 45.614 45.100 -0.255 0.000 0.760 94 G HN 0.170 nan 8.290 nan 0.000 0.557 95 I N 0.054 120.434 120.570 -0.317 0.000 2.353 95 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 95 I C 2.978 179.006 176.117 -0.149 0.000 1.119 95 I CA 0.828 61.975 61.300 -0.256 0.000 1.417 95 I CB -0.268 37.630 38.000 -0.170 0.000 1.078 95 I HN 0.238 nan 8.210 nan 0.000 0.421 96 Q N 0.713 120.447 119.800 -0.109 0.000 2.077 96 Q HA -0.269 4.071 4.340 -0.001 0.000 0.206 96 Q C 2.077 178.153 176.000 0.126 0.000 0.989 96 Q CA 1.774 57.579 55.803 0.003 0.000 0.853 96 Q CB -0.219 28.544 28.738 0.042 0.000 0.907 96 Q HN 0.577 nan 8.270 nan 0.000 0.418 97 E N -0.120 120.116 120.200 0.059 0.000 2.072 97 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 97 E C 1.856 178.583 176.600 0.212 0.000 0.985 97 E CA 0.915 57.400 56.400 0.142 0.000 0.801 97 E CB -0.184 29.540 29.700 0.041 0.000 0.750 97 E HN 0.589 nan 8.360 nan 0.000 0.452 98 H N 0.587 119.697 119.070 0.066 0.000 2.387 98 H HA -0.107 4.447 4.556 -0.002 0.000 0.299 98 H C 2.337 177.671 175.328 0.009 0.000 1.099 98 H CA 0.618 56.686 56.048 0.033 0.000 1.315 98 H CB -0.007 29.756 29.762 0.000 0.000 1.380 98 H HN 0.088 nan 8.280 nan 0.000 0.513 99 L N -0.169 121.096 121.223 0.070 0.000 2.046 99 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 99 L C 2.001 178.804 176.870 -0.111 0.000 1.077 99 L CA 1.111 55.891 54.840 -0.100 0.000 0.747 99 L CB -0.383 41.502 42.059 -0.290 0.000 0.896 99 L HN 0.214 nan 8.230 nan 0.000 0.432 100 F N -0.448 119.562 119.950 0.099 0.000 2.234 100 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 100 F C 2.744 178.597 175.800 0.088 0.000 1.087 100 F CA 1.216 59.270 58.000 0.092 0.000 1.340 100 F CB -0.752 38.281 39.000 0.056 0.000 1.031 100 F HN -0.047 nan 8.300 nan 0.000 0.500 101 S N -0.201 115.639 115.700 0.233 0.000 2.368 101 S HA -0.137 4.332 4.470 -0.001 0.000 0.225 101 S C 2.356 177.027 174.600 0.118 0.000 1.030 101 S CA 1.114 59.403 58.200 0.148 0.000 0.999 101 S CB -0.496 62.778 63.200 0.123 0.000 0.844 101 S HN 0.127 nan 8.310 nan 0.000 0.459 102 V N 1.849 121.835 119.914 0.120 0.000 2.261 102 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 102 V C 2.263 178.482 176.094 0.209 0.000 1.047 102 V CA 1.716 64.096 62.300 0.132 0.000 1.015 102 V CB -0.625 31.256 31.823 0.097 0.000 0.642 102 V HN 0.385 nan 8.190 nan 0.000 0.446 103 L N 0.540 121.915 121.223 0.253 0.000 1.989 103 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 103 L C 2.620 179.552 176.870 0.104 0.000 1.071 103 L CA 2.392 57.335 54.840 0.172 0.000 0.749 103 L CB -0.869 41.284 42.059 0.157 0.000 0.890 103 L HN 0.270 nan 8.230 nan 0.000 0.431 104 R N -0.664 119.917 120.500 0.134 0.000 2.096 104 R HA -0.207 4.133 4.340 -0.001 0.000 0.240 104 R C 1.831 178.200 176.300 0.114 0.000 1.139 104 R CA 2.220 58.388 56.100 0.112 0.000 0.952 104 R CB -0.482 29.875 30.300 0.095 0.000 0.854 104 R HN 0.468 nan 8.270 nan 0.000 0.436 105 D N 0.352 120.810 120.400 0.097 0.000 2.137 105 D HA -0.088 4.551 4.640 -0.001 0.000 0.202 105 D C 2.020 178.399 176.300 0.132 0.000 0.970 105 D CA 0.695 54.754 54.000 0.098 0.000 0.837 105 D CB -0.113 40.717 40.800 0.049 0.000 0.981 105 D HN 0.186 nan 8.370 nan 0.000 0.475 106 I N 1.011 121.648 120.570 0.112 0.000 2.163 106 I HA -0.201 3.969 4.170 -0.001 0.000 0.243 106 I C 2.547 178.711 176.117 0.079 0.000 1.085 106 I CA 0.719 62.078 61.300 0.097 0.000 1.347 106 I CB -1.133 36.932 38.000 0.108 0.000 1.044 106 I HN -0.089 nan 8.210 nan 0.000 0.408 107 V N 0.131 120.085 119.914 0.066 0.000 2.295 107 V HA -0.328 3.791 4.120 -0.001 0.000 0.246 107 V C 2.418 178.583 176.094 0.119 0.000 1.049 107 V CA 1.945 64.281 62.300 0.060 0.000 1.024 107 V CB -0.901 30.950 31.823 0.046 0.000 0.648 107 V HN 0.372 nan 8.190 nan 0.000 0.447 108 Y N 0.436 120.774 120.300 0.063 0.000 2.145 108 Y HA -0.229 4.318 4.550 -0.005 0.000 0.286 108 Y C 2.375 178.383 175.900 0.179 0.000 1.145 108 Y CA 2.056 60.220 58.100 0.107 0.000 1.148 108 Y CB -0.275 38.188 38.460 0.006 0.000 0.981 108 Y HN 0.035 nan 8.280 nan 0.000 0.507 109 V N 0.860 120.894 119.914 0.199 0.000 2.307 109 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 109 V C 1.424 177.557 176.094 0.064 0.000 1.045 109 V CA 1.477 63.859 62.300 0.137 0.000 1.024 109 V CB -0.809 31.105 31.823 0.151 0.000 0.651 109 V HN 0.375 nan 8.190 nan 0.000 0.449 113 L N -0.199 121.048 121.223 0.040 0.000 2.201 113 L HA -0.046 4.293 4.340 -0.001 0.000 0.212 113 L C 2.352 179.231 176.870 0.014 0.000 1.105 113 L CA 1.432 56.304 54.840 0.052 0.000 0.775 113 L CB -0.104 41.973 42.059 0.031 0.000 0.913 113 L HN 0.517 nan 8.230 nan 0.000 0.440 114 A N -1.315 121.492 122.820 -0.020 0.000 1.835 114 A HA -0.054 4.265 4.320 -0.001 0.000 0.213 114 A C 0.938 178.501 177.584 -0.034 0.000 1.210 114 A CA 1.180 53.192 52.037 -0.042 0.000 0.605 114 A CB 0.043 19.009 19.000 -0.056 0.000 0.860 114 A HN 0.380 nan 8.150 nan 0.000 0.447 123 N N 0.108 118.891 118.700 0.140 0.000 2.331 123 N HA 0.110 4.849 4.740 -0.001 0.000 0.180 123 N C 2.031 177.659 175.510 0.198 0.000 1.019 123 N CA 1.740 54.908 53.050 0.196 0.000 0.881 123 N CB -0.338 38.240 38.487 0.153 0.000 0.972 123 N HN 0.777 nan 8.380 nan 0.000 0.435 124 A N -0.827 122.082 122.820 0.148 0.000 1.929 124 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 124 A C 2.278 179.945 177.584 0.139 0.000 1.176 124 A CA 1.630 53.747 52.037 0.134 0.000 0.628 124 A CB -0.994 18.077 19.000 0.117 0.000 0.816 124 A HN 0.367 nan 8.150 nan 0.000 0.444 125 T N -1.152 113.490 114.554 0.148 0.000 2.737 125 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 125 T C 1.887 176.693 174.700 0.177 0.000 1.038 125 T CA 1.789 63.985 62.100 0.160 0.000 1.144 125 T CB -0.421 68.525 68.868 0.131 0.000 0.866 125 T HN 0.832 nan 8.240 nan 0.000 0.434 126 H N 1.104 120.251 119.070 0.128 0.000 2.319 126 H HA -0.025 4.529 4.556 -0.003 0.000 0.297 126 H C 1.975 177.394 175.328 0.152 0.000 1.097 126 H CA 1.730 57.857 56.048 0.131 0.000 1.285 126 H CB -0.623 29.201 29.762 0.104 0.000 1.368 126 H HN 0.363 nan 8.280 nan 0.000 0.495 127 I N -0.169 120.255 120.570 -0.244 0.000 2.252 127 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 127 I C 2.239 178.320 176.117 -0.059 0.000 1.102 127 I CA 1.607 62.757 61.300 -0.252 0.000 1.385 127 I CB -0.329 37.659 38.000 -0.020 0.000 1.064 127 I HN 0.360 nan 8.210 nan 0.000 0.414 128 T N 0.485 115.082 114.554 0.070 0.000 2.788 128 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 128 T C 1.702 176.531 174.700 0.215 0.000 1.044 128 T CA 1.238 63.443 62.100 0.174 0.000 1.139 128 T CB -0.302 68.716 68.868 0.249 0.000 0.867 128 T HN 0.359 nan 8.240 nan 0.000 0.454 129 N N 0.913 119.752 118.700 0.231 0.000 2.216 129 N HA -0.026 4.713 4.740 -0.001 0.000 0.183 129 N C 1.856 177.500 175.510 0.224 0.000 1.017 129 N CA 0.705 53.941 53.050 0.310 0.000 0.861 129 N CB -0.208 38.454 38.487 0.292 0.000 0.986 129 N HN 0.211 nan 8.380 nan 0.000 0.428 130 L N 1.566 122.833 121.223 0.073 0.000 2.017 130 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 130 L C 2.140 179.046 176.870 0.060 0.000 1.073 130 L CA 1.314 56.190 54.840 0.060 0.000 0.745 130 L CB -0.651 41.355 42.059 -0.089 0.000 0.894 130 L HN -0.148 nan 8.230 nan 0.000 0.432 131 V N -0.365 119.579 119.914 0.049 0.000 2.287 131 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 131 V C 2.348 178.434 176.094 -0.014 0.000 1.053 131 V CA 2.203 64.533 62.300 0.050 0.000 1.027 131 V CB -0.943 30.950 31.823 0.117 0.000 0.646 131 V HN 0.572 nan 8.190 nan 0.000 0.447 132 F N 1.952 121.742 119.950 -0.268 0.000 2.069 132 F HA -0.108 4.414 4.527 -0.009 0.000 0.298 132 F C 2.206 177.784 175.800 -0.370 0.000 1.113 132 F CA 1.888 59.470 58.000 -0.696 0.000 1.214 132 F CB -0.993 37.466 39.000 -0.902 0.000 0.978 132 F HN 0.136 nan 8.300 nan 0.000 0.474 133 G N 0.808 109.511 108.800 -0.161 0.000 2.446 133 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 133 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 133 G C 1.824 176.377 174.900 -0.578 0.000 1.168 133 G CA 1.312 46.249 45.100 -0.272 0.000 0.771 133 G HN 0.496 nan 8.290 nan 0.000 0.551 134 I N 0.284 120.606 120.570 -0.414 0.000 2.179 134 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 134 I C 2.758 178.592 176.117 -0.472 0.000 1.088 134 I CA 0.757 61.748 61.300 -0.515 0.000 1.357 134 I CB -0.253 37.652 38.000 -0.159 0.000 1.051 134 I HN 0.137 nan 8.210 nan 0.000 0.409 135 L N 0.188 121.188 121.223 -0.371 0.000 2.027 135 L HA -0.207 4.132 4.340 -0.001 0.000 0.206 135 L C 2.812 179.446 176.870 -0.393 0.000 1.074 135 L CA 1.331 55.986 54.840 -0.309 0.000 0.745 135 L CB -0.602 41.328 42.059 -0.214 0.000 0.898 135 L HN 0.223 nan 8.230 nan 0.000 0.433 136 R N 0.565 120.706 120.500 -0.597 0.000 2.083 136 R HA -0.233 4.106 4.340 -0.001 0.000 0.237 136 R C 2.190 178.237 176.300 -0.423 0.000 1.137 136 R CA 2.036 57.795 56.100 -0.569 0.000 0.951 136 R CB -0.416 29.385 30.300 -0.831 0.000 0.851 136 R HN 0.412 nan 8.270 nan 0.000 0.434 137 N N 0.030 118.409 118.700 -0.536 0.000 2.223 137 N HA -0.156 4.583 4.740 -0.001 0.000 0.185 137 N C 1.294 176.622 175.510 -0.304 0.000 1.016 137 N CA 1.284 54.049 53.050 -0.474 0.000 0.863 137 N CB -0.026 37.921 38.487 -0.900 0.000 0.983 137 N HN 0.366 nan 8.380 nan 0.000 0.429 138 A N 0.004 122.648 122.820 -0.293 0.000 2.206 138 A HA 0.236 4.555 4.320 -0.001 0.000 0.211 138 A C 1.481 178.988 177.584 -0.129 0.000 1.158 138 A CA 1.032 52.966 52.037 -0.172 0.000 0.761 138 A CB -0.556 18.352 19.000 -0.154 0.000 0.801 138 A HN 0.483 nan 8.150 nan 0.000 0.473 139 G N -2.236 106.472 108.800 -0.152 0.000 2.143 139 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.248 139 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.248 139 G C 0.921 175.767 174.900 -0.091 0.000 0.991 139 G CA 0.697 45.731 45.100 -0.110 0.000 0.689 139 G HN 1.443 nan 8.290 nan 0.000 0.522 140 A N -0.664 122.093 122.820 -0.105 0.000 2.218 140 A HA 0.628 4.947 4.320 -0.001 0.000 0.209 140 A C 1.105 178.670 177.584 -0.032 0.000 1.168 140 A CA 0.668 52.669 52.037 -0.061 0.000 0.804 140 A CB 0.122 19.083 19.000 -0.066 0.000 0.834 140 A HN 0.732 nan 8.150 nan 0.000 0.482 141 L N 1.516 122.703 121.223 -0.059 0.000 2.313 141 L HA 0.433 4.772 4.340 -0.001 0.000 0.273 141 L C -1.071 175.811 176.870 0.020 0.000 1.028 141 L CA -0.239 54.599 54.840 -0.003 0.000 0.871 141 L CB 0.999 43.015 42.059 -0.071 0.000 1.242 141 L HN 0.177 nan 8.230 nan 0.000 0.434 142 I N 4.384 124.988 120.570 0.057 0.000 2.312 142 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 142 I C -1.315 174.855 176.117 0.090 0.000 1.031 142 I CA -1.587 59.742 61.300 0.049 0.000 1.293 142 I CB 1.370 39.394 38.000 0.039 0.000 1.403 142 I HN 0.307 nan 8.210 nan 0.000 0.484 143 P HA -0.090 nan 4.420 nan 0.000 0.217 143 P C 1.409 178.771 177.300 0.103 0.000 1.150 143 P CA 0.809 63.968 63.100 0.098 0.000 0.832 143 P CB 0.291 32.032 31.700 0.069 0.000 0.787 144 G N -1.142 107.708 108.800 0.083 0.000 3.042 144 G HA2 0.272 4.231 3.960 -0.001 0.000 0.212 144 G HA3 0.272 4.231 3.960 -0.001 0.000 0.212 144 G C 0.450 175.424 174.900 0.125 0.000 1.166 144 G CA 0.147 45.300 45.100 0.089 0.000 0.767 144 G HN 0.395 nan 8.290 nan 0.000 0.546 145 A N 0.306 123.208 122.820 0.137 0.000 2.440 145 A HA 0.549 4.868 4.320 -0.001 0.000 0.251 145 A C 0.640 178.305 177.584 0.134 0.000 1.089 145 A CA 0.072 52.183 52.037 0.122 0.000 0.779 145 A CB 0.353 19.423 19.000 0.116 0.000 1.022 145 A HN 0.156 nan 8.150 nan 0.000 0.492 146 T N 2.850 117.432 114.554 0.046 0.000 2.910 146 T HA 0.450 4.799 4.350 -0.001 0.000 0.293 146 T C -2.481 172.073 174.700 -0.243 0.000 1.015 146 T CA -1.399 60.639 62.100 -0.103 0.000 1.094 146 T CB 0.082 68.898 68.868 -0.086 0.000 0.968 146 T HN 0.412 nan 8.240 nan 0.000 0.521 147 P HA 0.191 nan 4.420 nan 0.000 0.263 147 P C -0.083 176.952 177.300 -0.441 0.000 1.195 147 P CA 0.205 62.809 63.100 -0.826 0.000 0.762 147 P CB 0.240 31.332 31.700 -1.013 0.000 0.799 148 N N 2.306 120.908 118.700 -0.163 0.000 2.036 148 N HA 0.028 4.768 4.740 -0.001 0.000 0.224 148 N C -1.027 174.585 175.510 0.169 0.000 1.381 148 N CA -0.103 52.955 53.050 0.014 0.000 0.746 148 N CB -0.406 38.079 38.487 -0.004 0.000 1.213 148 N HN 0.164 nan 8.380 nan 0.000 0.524 149 L N 1.942 123.427 121.223 0.436 0.000 2.265 149 L HA 0.556 4.895 4.340 -0.001 0.000 0.288 149 L C -0.857 176.057 176.870 0.074 0.000 1.058 149 L CA -0.618 54.355 54.840 0.221 0.000 0.809 149 L CB 1.398 43.530 42.059 0.121 0.000 1.179 149 L HN -0.036 nan 8.230 nan 0.000 0.429 150 V N 6.197 126.124 119.914 0.022 0.000 2.370 150 V HA 0.352 4.471 4.120 -0.001 0.000 0.283 150 V C 0.002 176.015 176.094 -0.135 0.000 1.023 150 V CA -0.814 61.442 62.300 -0.072 0.000 0.857 150 V CB 1.587 33.371 31.823 -0.065 0.000 0.985 150 V HN 0.484 nan 8.190 nan 0.000 0.443 151 V N 4.359 124.105 119.914 -0.280 0.000 2.508 151 V HA 0.172 4.291 4.120 -0.001 0.000 0.281 151 V C 0.209 175.972 176.094 -0.551 0.000 1.041 151 V CA -0.075 61.949 62.300 -0.460 0.000 1.016 151 V CB 1.073 32.444 31.823 -0.754 0.000 0.984 151 V HN 1.003 nan 8.190 nan 0.000 0.478 152 C N 5.996 125.064 119.300 -0.387 0.000 2.322 152 C HA 0.631 5.090 4.460 -0.001 0.000 0.324 152 C C -0.528 174.418 174.990 -0.074 0.000 1.284 152 C CA -0.995 57.907 59.018 -0.193 0.000 1.606 152 C CB 0.477 28.255 27.740 0.064 0.000 2.251 152 C HN 0.850 nan 8.230 nan 0.000 0.502 153 W N 1.929 123.172 121.300 -0.097 0.000 2.844 153 W HA 0.721 5.380 4.660 -0.002 0.000 0.340 153 W C 0.246 176.820 176.519 0.091 0.000 1.093 153 W CA -0.411 56.885 57.345 -0.081 0.000 1.212 153 W CB 1.854 31.204 29.460 -0.183 0.000 1.422 153 W HN 1.042 nan 8.180 nan 0.000 0.515 154 G N -0.043 108.937 108.800 0.299 0.000 2.328 154 G HA2 0.450 4.409 3.960 -0.001 0.000 0.295 154 G HA3 0.450 4.409 3.960 -0.001 0.000 0.295 154 G C -0.899 174.045 174.900 0.073 0.000 1.413 154 G CA -0.377 44.861 45.100 0.230 0.000 0.817 154 G HN 0.596 nan 8.290 nan 0.000 0.546 155 G N -1.109 107.676 108.800 -0.026 0.000 2.483 155 G HA2 0.446 4.405 3.960 -0.001 0.000 0.248 155 G HA3 0.446 4.405 3.960 -0.001 0.000 0.248 155 G C 0.980 175.853 174.900 -0.045 0.000 1.248 155 G CA 0.548 45.590 45.100 -0.096 0.000 0.838 155 G HN 1.110 nan 8.290 nan 0.000 0.566 156 H N -0.213 118.817 119.070 -0.067 0.000 2.502 156 H HA 0.043 4.598 4.556 -0.001 0.000 0.283 156 H C 0.548 175.848 175.328 -0.047 0.000 1.015 156 H CA 0.998 57.024 56.048 -0.037 0.000 1.298 156 H CB 0.388 30.133 29.762 -0.029 0.000 1.411 156 H HN 0.291 nan 8.280 nan 0.000 0.556 157 S N 1.596 116.941 115.700 -0.592 0.000 2.622 157 S HA 0.531 5.000 4.470 -0.001 0.000 0.283 157 S C -0.281 174.152 174.600 -0.279 0.000 1.197 157 S CA -0.875 57.057 58.200 -0.447 0.000 1.146 157 S CB -0.612 62.224 63.200 -0.606 0.000 1.007 157 S HN 0.449 nan 8.310 nan 0.000 0.478 158 I N 1.931 122.397 120.570 -0.173 0.000 2.828 158 I HA 0.672 4.841 4.170 -0.001 0.000 0.302 158 I C -0.166 175.894 176.117 -0.095 0.000 1.101 158 I CA -1.286 59.934 61.300 -0.135 0.000 1.031 158 I CB 1.838 39.778 38.000 -0.100 0.000 1.231 158 I HN 0.517 nan 8.210 nan 0.000 0.427 159 N N 2.383 121.031 118.700 -0.085 0.000 2.317 159 N HA 0.069 4.808 4.740 -0.001 0.000 0.245 159 N C 0.458 175.957 175.510 -0.019 0.000 1.294 159 N CA -0.052 52.963 53.050 -0.060 0.000 0.924 159 N CB 0.453 38.905 38.487 -0.057 0.000 1.186 159 N HN 0.688 nan 8.380 nan 0.000 0.495 160 E N -0.282 119.908 120.200 -0.016 0.000 2.072 160 E HA -0.059 4.290 4.350 -0.001 0.000 0.191 160 E C 1.757 178.396 176.600 0.064 0.000 0.985 160 E CA 0.706 57.120 56.400 0.023 0.000 0.801 160 E CB -0.376 29.322 29.700 -0.003 0.000 0.750 160 E HN 0.482 nan 8.360 nan 0.000 0.452 161 V N 1.475 121.405 119.914 0.027 0.000 2.287 161 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 161 V C 2.210 178.327 176.094 0.039 0.000 1.053 161 V CA 1.955 64.273 62.300 0.031 0.000 1.027 161 V CB -0.467 31.360 31.823 0.006 0.000 0.646 161 V HN 0.263 nan 8.190 nan 0.000 0.447 162 E N -1.058 119.143 120.200 0.001 0.000 2.110 162 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 162 E C 2.104 178.693 176.600 -0.020 0.000 0.988 162 E CA 1.679 58.062 56.400 -0.028 0.000 0.804 162 E CB -0.230 29.414 29.700 -0.093 0.000 0.745 162 E HN 0.769 nan 8.360 nan 0.000 0.458 163 Y N 1.610 121.846 120.300 -0.106 0.000 2.200 163 Y HA -0.211 4.338 4.550 -0.001 0.000 0.290 163 Y C 2.342 178.174 175.900 -0.114 0.000 1.137 163 Y CA 1.399 59.420 58.100 -0.133 0.000 1.163 163 Y CB 0.136 38.531 38.460 -0.108 0.000 0.988 163 Y HN -0.067 nan 8.280 nan 0.000 0.518 164 Q N -0.736 119.075 119.800 0.019 0.000 2.124 164 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 164 Q C 2.114 178.044 176.000 -0.116 0.000 0.977 164 Q CA 1.836 57.606 55.803 -0.055 0.000 0.850 164 Q CB -0.992 27.762 28.738 0.028 0.000 0.901 164 Q HN 0.697 nan 8.270 nan 0.000 0.429 165 Y N 1.863 122.070 120.300 -0.154 0.000 2.114 165 Y HA -0.300 4.250 4.550 -0.001 0.000 0.282 165 Y C 2.609 178.376 175.900 -0.221 0.000 1.165 165 Y CA 2.517 60.541 58.100 -0.126 0.000 1.148 165 Y CB -0.370 38.059 38.460 -0.051 0.000 0.972 165 Y HN 0.317 nan 8.280 nan 0.000 0.504 166 T N -1.569 112.754 114.554 -0.385 0.000 2.867 166 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 166 T C 2.039 176.438 174.700 -0.503 0.000 1.057 166 T CA 1.407 63.033 62.100 -0.789 0.000 1.136 166 T CB -0.479 67.689 68.868 -1.166 0.000 0.874 166 T HN 0.421 nan 8.240 nan 0.000 0.466 167 R N 0.683 120.886 120.500 -0.495 0.000 2.075 167 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 167 R C 2.506 178.658 176.300 -0.247 0.000 1.126 167 R CA 1.269 57.141 56.100 -0.379 0.000 0.963 167 R CB -0.114 29.953 30.300 -0.389 0.000 0.858 167 R HN 0.325 nan 8.270 nan 0.000 0.435 168 E N 0.156 120.197 120.200 -0.264 0.000 2.107 168 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 168 E C 2.039 178.526 176.600 -0.188 0.000 0.982 168 E CA 0.910 57.180 56.400 -0.218 0.000 0.809 168 E CB -0.055 29.484 29.700 -0.268 0.000 0.756 168 E HN 0.174 nan 8.360 nan 0.000 0.459 169 V N 0.768 120.526 119.914 -0.260 0.000 2.332 169 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 169 V C 2.395 178.445 176.094 -0.073 0.000 1.055 169 V CA 2.051 64.274 62.300 -0.128 0.000 1.038 169 V CB -1.016 30.861 31.823 0.091 0.000 0.651 169 V HN 0.329 nan 8.190 nan 0.000 0.450 170 G N -1.300 107.448 108.800 -0.087 0.000 2.422 170 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 170 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 170 G C 1.543 176.359 174.900 -0.139 0.000 1.146 170 G CA 0.981 46.013 45.100 -0.114 0.000 0.769 170 G HN 0.612 nan 8.290 nan 0.000 0.547 171 H N 0.765 119.720 119.070 -0.193 0.000 2.319 171 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 171 H C 2.332 177.557 175.328 -0.171 0.000 1.092 171 H CA 1.717 57.657 56.048 -0.179 0.000 1.302 171 H CB 0.141 29.813 29.762 -0.150 0.000 1.373 171 H HN 0.233 nan 8.280 nan 0.000 0.497 172 E N 0.872 121.002 120.200 -0.117 0.000 2.110 172 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 172 E C 2.787 179.280 176.600 -0.179 0.000 0.988 172 E CA 0.426 56.742 56.400 -0.140 0.000 0.804 172 E CB -0.326 29.327 29.700 -0.077 0.000 0.745 172 E HN 0.528 nan 8.360 nan 0.000 0.458 173 L N 0.087 121.209 121.223 -0.167 0.000 2.017 173 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 173 L C 2.505 179.222 176.870 -0.256 0.000 1.073 173 L CA 1.406 56.149 54.840 -0.162 0.000 0.745 173 L CB -0.893 41.098 42.059 -0.113 0.000 0.894 173 L HN 0.198 nan 8.230 nan 0.000 0.432 174 G N 0.181 108.724 108.800 -0.427 0.000 2.440 174 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 174 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 174 G C 1.613 176.281 174.900 -0.388 0.000 1.154 174 G CA 0.534 45.186 45.100 -0.748 0.000 0.767 174 G HN 0.247 nan 8.290 nan 0.000 0.552 175 L N -0.555 120.456 121.223 -0.354 0.000 2.265 175 L HA 0.029 4.368 4.340 -0.001 0.000 0.215 175 L C 2.651 179.422 176.870 -0.165 0.000 1.117 175 L CA 0.701 55.395 54.840 -0.244 0.000 0.782 175 L CB -0.084 41.817 42.059 -0.263 0.000 0.914 175 L HN 0.157 nan 8.230 nan 0.000 0.441 176 R N -0.150 120.244 120.500 -0.176 0.000 2.427 176 R HA 0.098 4.438 4.340 -0.001 0.000 0.262 176 R C -0.249 175.941 176.300 -0.184 0.000 0.943 176 R CA -0.091 55.922 56.100 -0.144 0.000 1.081 176 R CB 0.314 30.541 30.300 -0.122 0.000 1.166 176 R HN 0.204 nan 8.270 nan 0.000 0.534 177 E N 0.865 120.913 120.200 -0.254 0.000 2.320 177 E HA -0.222 4.127 4.350 -0.001 0.000 0.234 177 E C -0.840 175.502 176.600 -0.430 0.000 1.183 177 E CA 0.347 56.404 56.400 -0.571 0.000 0.713 177 E CB -1.309 28.024 29.700 -0.612 0.000 1.226 177 E HN 0.357 nan 8.360 nan 0.000 0.382 178 L N 0.257 121.391 121.223 -0.148 0.000 2.334 178 L HA 0.487 4.826 4.340 -0.001 0.000 0.272 178 L C 0.730 177.710 176.870 0.183 0.000 1.020 178 L CA -1.008 53.822 54.840 -0.017 0.000 0.812 178 L CB 1.095 43.137 42.059 -0.028 0.000 1.264 178 L HN 0.026 nan 8.230 nan 0.000 0.439 179 N N 1.240 120.060 118.700 0.202 0.000 2.459 179 N HA 0.634 5.373 4.740 -0.001 0.000 0.288 179 N C -0.951 174.713 175.510 0.257 0.000 1.186 179 N CA -0.431 52.809 53.050 0.317 0.000 0.917 179 N CB 2.302 40.946 38.487 0.263 0.000 1.219 179 N HN 0.375 nan 8.380 nan 0.000 0.525 180 I N 0.408 121.181 120.570 0.339 0.000 2.465 180 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 180 I C -0.517 175.725 176.117 0.209 0.000 1.014 180 I CA -0.719 60.713 61.300 0.219 0.000 1.093 180 I CB 1.922 40.028 38.000 0.177 0.000 1.267 180 I HN 0.305 nan 8.210 nan 0.000 0.431 181 C N 5.478 124.854 119.300 0.127 0.000 2.340 181 C HA 0.842 5.301 4.460 -0.001 0.000 0.323 181 C C 0.016 175.112 174.990 0.176 0.000 1.260 181 C CA 0.131 59.254 59.018 0.175 0.000 1.464 181 C CB 0.729 28.570 27.740 0.168 0.000 2.156 181 C HN 0.936 nan 8.230 nan 0.000 0.476 182 T N 2.954 117.693 114.554 0.309 0.000 2.681 182 T HA 0.703 5.052 4.350 -0.001 0.000 0.296 182 T C 0.406 175.418 174.700 0.520 0.000 1.157 182 T CA 0.452 62.738 62.100 0.310 0.000 1.025 182 T CB 1.178 70.146 68.868 0.166 0.000 1.441 182 T HN 1.060 nan 8.240 nan 0.000 0.504 183 G N -0.181 108.897 108.800 0.463 0.000 2.516 183 G HA2 0.474 4.433 3.960 -0.001 0.000 0.276 183 G HA3 0.474 4.433 3.960 -0.001 0.000 0.276 183 G C -0.204 174.820 174.900 0.208 0.000 1.390 183 G CA -0.201 45.137 45.100 0.396 0.000 1.050 183 G HN 0.931 nan 8.290 nan 0.000 0.519 184 C N -1.940 117.437 119.300 0.128 0.000 2.630 184 C HA 1.006 5.466 4.460 -0.001 0.000 0.346 184 C C 0.826 175.856 174.990 0.067 0.000 1.245 184 C CA 0.723 59.786 59.018 0.075 0.000 1.804 184 C CB 0.753 28.507 27.740 0.023 0.000 2.279 184 C HN 1.661 nan 8.230 nan 0.000 0.498 185 G N 2.083 110.919 108.800 0.060 0.000 2.466 185 G HA2 0.052 4.011 3.960 -0.001 0.000 0.316 185 G HA3 0.052 4.011 3.960 -0.001 0.000 0.316 185 G C -3.170 171.780 174.900 0.083 0.000 1.270 185 G CA -0.460 44.675 45.100 0.058 0.000 0.982 185 G HN 0.617 nan 8.290 nan 0.000 0.506 186 P HA 0.576 nan 4.420 nan 0.000 0.293 186 P C 1.200 178.569 177.300 0.116 0.000 1.304 186 P CA 1.493 64.647 63.100 0.090 0.000 0.767 186 P CB 0.713 32.450 31.700 0.062 0.000 1.247 187 G N -0.489 108.384 108.800 0.122 0.000 2.531 187 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.274 187 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.274 187 G C 0.341 175.331 174.900 0.151 0.000 1.159 187 G CA 0.319 45.506 45.100 0.145 0.000 0.969 187 G HN 0.793 nan 8.290 nan 0.000 0.554 191 G N 1.905 110.590 108.800 -0.192 0.000 2.480 191 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.216 191 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.216 191 G C -1.549 173.126 174.900 -0.375 0.000 1.200 191 G CA 1.156 45.920 45.100 -0.560 0.000 0.782 191 G HN 0.279 nan 8.290 nan 0.000 0.554 195 G N 1.506 110.218 108.800 -0.146 0.000 2.402 195 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.216 195 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.216 195 G C 1.517 176.369 174.900 -0.080 0.000 1.162 195 G CA 1.232 46.280 45.100 -0.086 0.000 0.777 195 G HN 0.317 nan 8.290 nan 0.000 0.539 196 A N 1.116 123.825 122.820 -0.185 0.000 1.972 196 A HA 0.304 4.623 4.320 -0.001 0.000 0.219 196 A C 2.783 180.315 177.584 -0.086 0.000 1.169 196 A CA 2.045 53.930 52.037 -0.252 0.000 0.635 196 A CB -0.662 18.194 19.000 -0.240 0.000 0.810 196 A HN 0.740 nan 8.150 nan 0.000 0.446 197 A N -0.470 122.349 122.820 -0.001 0.000 1.908 197 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 197 A C 2.226 179.826 177.584 0.025 0.000 1.181 197 A CA 1.937 54.005 52.037 0.052 0.000 0.627 197 A CB -0.889 18.130 19.000 0.032 0.000 0.818 197 A HN 0.395 nan 8.150 nan 0.000 0.445 198 V N -0.376 119.555 119.914 0.028 0.000 2.379 198 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 198 V C 2.778 178.892 176.094 0.034 0.000 1.044 198 V CA 1.904 64.247 62.300 0.071 0.000 1.036 198 V CB -1.296 30.610 31.823 0.137 0.000 0.664 198 V HN 0.610 nan 8.190 nan 0.000 0.453 199 G N -1.428 107.307 108.800 -0.109 0.000 2.403 199 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 199 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 199 G C 1.325 176.119 174.900 -0.177 0.000 1.154 199 G CA 0.746 45.616 45.100 -0.384 0.000 0.784 199 G HN 0.618 nan 8.290 nan 0.000 0.538 200 H N 0.413 119.459 119.070 -0.040 0.000 2.353 200 H HA 0.104 4.659 4.556 -0.001 0.000 0.300 200 H C 2.926 178.287 175.328 0.056 0.000 1.090 200 H CA 0.799 56.876 56.048 0.048 0.000 1.327 200 H CB 0.170 29.993 29.762 0.102 0.000 1.383 200 H HN 0.414 nan 8.280 nan 0.000 0.508 201 A N 1.356 124.260 122.820 0.139 0.000 1.908 201 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 201 A C 2.070 179.699 177.584 0.075 0.000 1.181 201 A CA 1.669 53.761 52.037 0.092 0.000 0.627 201 A CB -0.289 18.747 19.000 0.059 0.000 0.818 201 A HN 0.331 nan 8.150 nan 0.000 0.445 202 K N -1.180 119.251 120.400 0.052 0.000 2.147 202 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 202 K C 2.057 178.681 176.600 0.040 0.000 1.049 202 K CA 1.554 57.864 56.287 0.037 0.000 0.936 202 K CB -0.023 32.486 32.500 0.016 0.000 0.722 202 K HN 0.495 nan 8.250 nan 0.000 0.446 203 Q N 0.457 120.292 119.800 0.059 0.000 2.319 203 Q HA 0.035 4.374 4.340 -0.001 0.000 0.202 203 Q C -0.569 175.506 176.000 0.125 0.000 0.896 203 Q CA 0.204 56.051 55.803 0.074 0.000 0.942 203 Q CB 0.401 29.168 28.738 0.048 0.000 1.083 203 Q HN 0.042 nan 8.270 nan 0.000 0.510 204 R N -0.724 119.851 120.500 0.125 0.000 3.641 204 R HA -0.262 4.077 4.340 -0.001 0.000 0.286 204 R C -1.134 175.264 176.300 0.162 0.000 1.153 204 R CA 0.676 56.845 56.100 0.116 0.000 0.775 204 R CB -3.158 27.186 30.300 0.073 0.000 1.215 204 R HN 0.386 nan 8.270 nan 0.000 0.474 205 Y N 1.623 121.962 120.300 0.064 0.000 2.636 205 Y HA 0.135 4.684 4.550 -0.002 0.000 0.341 205 Y C 1.442 177.359 175.900 0.027 0.000 1.169 205 Y CA 0.013 58.129 58.100 0.028 0.000 1.498 205 Y CB 0.287 38.771 38.460 0.041 0.000 1.362 205 Y HN 0.225 nan 8.280 nan 0.000 0.494 206 S N 1.106 116.698 115.700 -0.179 0.000 2.496 206 S HA -0.108 4.362 4.470 -0.001 0.000 0.224 206 S C 1.077 175.493 174.600 -0.307 0.000 0.996 206 S CA 0.550 58.689 58.200 -0.100 0.000 0.927 206 S CB -0.134 63.013 63.200 -0.089 0.000 0.774 206 S HN 0.750 nan 8.310 nan 0.000 0.524 207 E N 1.775 121.595 120.200 -0.634 0.000 2.320 207 E HA 0.019 4.368 4.350 -0.001 0.000 0.189 207 E C -0.094 176.093 176.600 -0.689 0.000 1.100 207 E CA -0.858 55.151 56.400 -0.652 0.000 1.009 207 E CB -1.122 28.233 29.700 -0.575 0.000 1.145 207 E HN 0.802 nan 8.360 nan 0.000 0.454 208 Y N 0.791 120.733 120.300 -0.596 0.000 2.550 208 Y HA 0.307 4.857 4.550 -0.000 0.000 0.343 208 Y C -0.047 175.622 175.900 -0.385 0.000 1.245 208 Y CA -0.791 57.040 58.100 -0.449 0.000 1.462 208 Y CB 0.551 38.590 38.460 -0.702 0.000 1.340 208 Y HN -0.153 nan 8.280 nan 0.000 0.604 209 R N 2.972 123.386 120.500 -0.144 0.000 2.502 209 R HA 0.343 4.682 4.340 -0.001 0.000 0.300 209 R C -2.045 174.354 176.300 0.166 0.000 0.984 209 R CA -0.903 55.132 56.100 -0.108 0.000 0.882 209 R CB 1.362 31.659 30.300 -0.004 0.000 1.180 209 R HN 0.627 nan 8.270 nan 0.000 0.444 210 Y N 3.304 123.733 120.300 0.215 0.000 2.555 210 Y HA 0.341 4.891 4.550 -0.001 0.000 0.326 210 Y C -0.460 175.531 175.900 0.152 0.000 0.984 210 Y CA -1.258 56.970 58.100 0.212 0.000 1.298 210 Y CB 0.945 39.557 38.460 0.253 0.000 1.094 210 Y HN 0.341 nan 8.280 nan 0.000 0.500 211 L N 2.505 123.895 121.223 0.279 0.000 2.307 211 L HA 0.783 5.122 4.340 -0.001 0.000 0.282 211 L C 0.667 177.648 176.870 0.186 0.000 1.051 211 L CA -0.218 54.730 54.840 0.181 0.000 0.804 211 L CB 1.630 43.776 42.059 0.145 0.000 1.197 211 L HN 0.737 nan 8.230 nan 0.000 0.431 212 G N 4.590 113.466 108.800 0.128 0.000 2.644 212 G HA2 0.624 4.583 3.960 -0.001 0.000 0.300 212 G HA3 0.624 4.583 3.960 -0.001 0.000 0.300 212 G C -1.114 173.812 174.900 0.043 0.000 1.395 212 G CA -0.466 44.700 45.100 0.111 0.000 0.964 212 G HN 0.407 nan 8.290 nan 0.000 0.511 213 L N 1.706 122.964 121.223 0.057 0.000 2.322 213 L HA 0.816 5.156 4.340 -0.001 0.000 0.279 213 L C 0.521 177.355 176.870 -0.059 0.000 1.036 213 L CA -0.702 54.084 54.840 -0.090 0.000 0.807 213 L CB 2.083 43.922 42.059 -0.366 0.000 1.226 213 L HN 0.547 nan 8.230 nan 0.000 0.433 214 T N 0.826 115.331 114.554 -0.083 0.000 2.647 214 T HA 0.622 4.971 4.350 -0.001 0.000 0.295 214 T C -1.808 172.856 174.700 -0.059 0.000 1.126 214 T CA -0.422 61.646 62.100 -0.053 0.000 1.040 214 T CB 2.080 70.924 68.868 -0.040 0.000 1.472 214 T HN 0.816 nan 8.240 nan 0.000 0.500 215 E N -0.297 119.880 120.200 -0.038 0.000 2.433 215 E HA 0.565 4.914 4.350 -0.001 0.000 0.278 215 E C -2.657 173.934 176.600 -0.014 0.000 0.976 215 E CA -1.526 54.859 56.400 -0.025 0.000 0.793 215 E CB 1.031 30.717 29.700 -0.023 0.000 1.311 215 E HN 0.214 nan 8.360 nan 0.000 0.460 216 P HA -0.108 nan 4.420 nan 0.000 0.220 216 P C 0.837 178.136 177.300 -0.002 0.000 1.148 216 P CA 1.610 64.710 63.100 -0.000 0.000 0.803 216 P CB 0.152 31.860 31.700 0.014 0.000 0.782 217 S N -2.200 113.502 115.700 0.003 0.000 2.593 217 S HA 0.080 4.549 4.470 -0.001 0.000 0.217 217 S C 1.488 176.088 174.600 0.000 0.000 0.966 217 S CA 0.070 58.274 58.200 0.006 0.000 0.914 217 S CB -0.787 62.423 63.200 0.016 0.000 0.776 217 S HN 0.028 nan 8.310 nan 0.000 0.523 218 I N 0.061 120.625 120.570 -0.009 0.000 4.288 218 I HA 0.449 4.618 4.170 -0.001 0.000 0.331 218 I C 1.367 177.466 176.117 -0.029 0.000 1.322 218 I CA -0.234 61.054 61.300 -0.020 0.000 1.149 218 I CB 0.139 38.126 38.000 -0.022 0.000 1.112 218 I HN 0.303 nan 8.210 nan 0.000 0.403 219 I N 0.604 121.158 120.570 -0.028 0.000 2.286 219 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 219 I C 2.387 178.482 176.117 -0.037 0.000 1.115 219 I CA 1.626 62.904 61.300 -0.036 0.000 1.392 219 I CB 0.024 37.999 38.000 -0.043 0.000 1.065 219 I HN 0.288 nan 8.210 nan 0.000 0.418 220 A N 0.641 123.442 122.820 -0.032 0.000 1.902 220 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 220 A C 2.417 179.991 177.584 -0.016 0.000 1.181 220 A CA 1.809 53.831 52.037 -0.026 0.000 0.623 220 A CB -0.951 18.041 19.000 -0.015 0.000 0.818 220 A HN 0.554 nan 8.150 nan 0.000 0.443 221 A N -0.971 121.834 122.820 -0.025 0.000 2.016 221 A HA 0.073 4.392 4.320 -0.001 0.000 0.217 221 A C 0.962 178.515 177.584 -0.053 0.000 1.162 221 A CA 0.988 53.002 52.037 -0.038 0.000 0.662 221 A CB -0.070 18.895 19.000 -0.059 0.000 0.812 221 A HN 0.550 nan 8.150 nan 0.000 0.450 222 E N 0.375 120.547 120.200 -0.047 0.000 3.374 222 E HA 0.209 4.559 4.350 -0.001 0.000 0.223 222 E C -2.870 173.723 176.600 -0.012 0.000 1.210 222 E CA -1.962 54.416 56.400 -0.036 0.000 0.987 222 E CB 1.582 31.248 29.700 -0.056 0.000 1.322 222 E HN 0.362 nan 8.360 nan 0.000 0.404 223 P HA 0.250 nan 4.420 nan 0.000 0.281 223 P C -2.676 174.626 177.300 0.004 0.000 1.249 223 P CA -2.052 61.042 63.100 -0.009 0.000 0.810 223 P CB 0.590 32.286 31.700 -0.006 0.000 1.008 224 P HA 0.067 nan 4.420 nan 0.000 0.276 224 P C 0.137 177.491 177.300 0.089 0.000 1.235 224 P CA 0.096 63.177 63.100 -0.032 0.000 0.772 224 P CB 0.210 31.751 31.700 -0.264 0.000 0.871 225 N N 4.456 123.230 118.700 0.122 0.000 2.479 225 N HA 0.020 4.759 4.740 -0.001 0.000 0.257 225 N C -1.442 174.247 175.510 0.299 0.000 1.232 225 N CA -1.339 51.811 53.050 0.167 0.000 0.920 225 N CB 0.549 39.114 38.487 0.129 0.000 1.105 225 N HN 0.156 nan 8.380 nan 0.000 0.444 226 P HA -0.070 nan 4.420 nan 0.000 0.221 226 P C 1.430 178.812 177.300 0.137 0.000 1.145 226 P CA 0.780 63.935 63.100 0.091 0.000 0.795 226 P CB 0.215 31.922 31.700 0.012 0.000 0.775 227 I N -1.150 119.535 120.570 0.192 0.000 2.676 227 I HA -0.069 4.101 4.170 -0.001 0.000 0.259 227 I C 0.122 176.461 176.117 0.370 0.000 1.194 227 I CA 0.413 61.862 61.300 0.249 0.000 1.473 227 I CB 0.193 38.315 38.000 0.204 0.000 1.096 227 I HN -0.314 nan 8.210 nan 0.000 0.443 228 V N 4.199 124.329 119.914 0.360 0.000 2.493 228 V HA -0.092 4.028 4.120 -0.001 0.000 0.292 228 V C 0.998 177.335 176.094 0.406 0.000 1.016 228 V CA 0.518 63.047 62.300 0.382 0.000 1.097 228 V CB 0.276 32.256 31.823 0.262 0.000 0.947 228 V HN 0.575 nan 8.190 nan 0.000 0.479 229 N N 3.702 122.584 118.700 0.304 0.000 2.236 229 N HA 0.029 4.768 4.740 -0.001 0.000 0.196 229 N C 0.156 175.729 175.510 0.106 0.000 1.114 229 N CA -0.017 53.130 53.050 0.161 0.000 0.859 229 N CB 0.616 39.115 38.487 0.020 0.000 0.982 229 N HN 0.766 nan 8.380 nan 0.000 0.493 230 E N 0.834 121.110 120.200 0.126 0.000 2.460 230 E HA 0.191 4.540 4.350 -0.001 0.000 0.249 230 E C -1.441 175.199 176.600 0.067 0.000 0.962 230 E CA -0.698 55.749 56.400 0.077 0.000 0.787 230 E CB 1.668 31.389 29.700 0.036 0.000 1.341 230 E HN 0.082 nan 8.360 nan 0.000 0.407 231 L N 3.156 124.409 121.223 0.049 0.000 2.326 231 L HA 0.412 4.751 4.340 -0.001 0.000 0.278 231 L C -1.105 175.744 176.870 -0.034 0.000 1.092 231 L CA -0.383 54.426 54.840 -0.051 0.000 0.810 231 L CB 1.242 43.169 42.059 -0.220 0.000 1.153 231 L HN 0.203 nan 8.230 nan 0.000 0.439 232 V N 6.414 126.296 119.914 -0.053 0.000 2.638 232 V HA 0.487 4.606 4.120 -0.001 0.000 0.306 232 V C -0.029 176.025 176.094 -0.067 0.000 1.052 232 V CA -0.448 61.816 62.300 -0.060 0.000 0.885 232 V CB 1.604 33.380 31.823 -0.079 0.000 0.999 232 V HN 0.709 nan 8.190 nan 0.000 0.424 236 D N -1.356 119.051 120.400 0.011 0.000 2.692 236 D HA 0.228 4.867 4.640 -0.001 0.000 0.303 236 D C 0.519 176.816 176.300 -0.005 0.000 1.278 236 D CA -0.814 53.195 54.000 0.014 0.000 0.852 236 D CB 0.037 40.858 40.800 0.035 0.000 1.375 236 D HN -0.257 nan 8.370 nan 0.000 0.453 237 I N 0.017 120.589 120.570 0.004 0.000 2.226 237 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 237 I C 1.703 177.795 176.117 -0.043 0.000 1.100 237 I CA 1.500 62.790 61.300 -0.016 0.000 1.374 237 I CB -0.986 37.021 38.000 0.012 0.000 1.057 237 I HN 0.511 nan 8.210 nan 0.000 0.413 238 E N 0.826 121.026 120.200 -0.000 0.000 2.106 238 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 238 E C 2.167 178.763 176.600 -0.007 0.000 0.984 238 E CA 1.023 57.425 56.400 0.003 0.000 0.806 238 E CB -0.147 29.612 29.700 0.099 0.000 0.750 238 E HN 0.389 nan 8.360 nan 0.000 0.458 239 K N 0.160 120.561 120.400 0.002 0.000 2.097 239 K HA -0.040 4.279 4.320 -0.001 0.000 0.205 239 K C 2.195 178.755 176.600 -0.066 0.000 1.050 239 K CA 0.787 57.073 56.287 -0.002 0.000 0.938 239 K CB -0.016 32.488 32.500 0.008 0.000 0.718 239 K HN -0.035 nan 8.250 nan 0.000 0.442 240 R N 1.416 121.842 120.500 -0.123 0.000 2.092 240 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 240 R C 2.076 178.206 176.300 -0.283 0.000 1.119 240 R CA 1.000 56.941 56.100 -0.266 0.000 0.970 240 R CB -0.242 29.902 30.300 -0.260 0.000 0.864 240 R HN 0.173 nan 8.270 nan 0.000 0.440 241 L N 0.614 121.733 121.223 -0.173 0.000 2.017 241 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 241 L C 2.668 179.523 176.870 -0.025 0.000 1.073 241 L CA 1.901 56.616 54.840 -0.209 0.000 0.745 241 L CB -0.520 40.947 42.059 -0.987 0.000 0.894 241 L HN 0.346 nan 8.230 nan 0.000 0.432 242 E N 0.290 120.505 120.200 0.025 0.000 2.106 242 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 242 E C 2.215 178.862 176.600 0.079 0.000 0.984 242 E CA 1.074 57.578 56.400 0.173 0.000 0.806 242 E CB 0.016 29.815 29.700 0.165 0.000 0.750 242 E HN 0.427 nan 8.360 nan 0.000 0.458 243 A N 0.564 123.387 122.820 0.004 0.000 1.883 243 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 243 A C 1.903 179.496 177.584 0.015 0.000 1.186 243 A CA 1.437 53.457 52.037 -0.027 0.000 0.624 243 A CB -0.954 17.962 19.000 -0.140 0.000 0.822 243 A HN 0.362 nan 8.150 nan 0.000 0.444 244 F N 0.112 120.099 119.950 0.061 0.000 2.065 244 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 244 F C 2.615 178.408 175.800 -0.012 0.000 1.112 244 F CA 1.859 59.901 58.000 0.069 0.000 1.212 244 F CB -0.921 38.250 39.000 0.285 0.000 0.975 244 F HN 0.197 nan 8.300 nan 0.000 0.476 245 V N -2.226 117.849 119.914 0.269 0.000 3.129 245 V HA 0.063 4.182 4.120 -0.001 0.000 0.259 245 V C 1.380 177.427 176.094 -0.079 0.000 1.116 245 V CA 0.363 62.726 62.300 0.105 0.000 1.127 245 V CB -0.582 31.368 31.823 0.211 0.000 0.742 245 V HN 0.050 nan 8.190 nan 0.000 0.474 249 H N 0.914 119.945 119.070 -0.065 0.000 2.639 249 H HA 0.462 5.016 4.556 -0.003 0.000 0.267 249 H C 1.146 176.420 175.328 -0.091 0.000 0.958 249 H CA 0.896 56.906 56.048 -0.063 0.000 1.221 249 H CB 1.091 30.822 29.762 -0.052 0.000 1.446 249 H HN 0.993 nan 8.280 nan 0.000 0.512 250 G N -0.078 108.692 108.800 -0.050 0.000 2.660 250 G HA2 0.570 4.529 3.960 -0.001 0.000 0.290 250 G HA3 0.570 4.529 3.960 -0.001 0.000 0.290 250 G C -1.690 173.085 174.900 -0.208 0.000 1.432 250 G CA -0.658 44.381 45.100 -0.102 0.000 0.807 250 G HN 0.065 nan 8.290 nan 0.000 0.485 251 I N 0.616 121.041 120.570 -0.242 0.000 2.571 251 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 251 I C -0.812 175.112 176.117 -0.322 0.000 1.115 251 I CA -0.570 60.493 61.300 -0.394 0.000 1.045 251 I CB 2.353 40.056 38.000 -0.495 0.000 1.238 251 I HN 0.222 nan 8.210 nan 0.000 0.424 252 I N 6.701 127.047 120.570 -0.373 0.000 2.377 252 I HA 0.476 4.646 4.170 -0.001 0.000 0.293 252 I C -0.539 175.319 176.117 -0.430 0.000 0.987 252 I CA -0.582 60.479 61.300 -0.399 0.000 1.185 252 I CB 1.795 39.521 38.000 -0.456 0.000 1.341 252 I HN 0.341 nan 8.210 nan 0.000 0.455 253 I N 6.230 126.594 120.570 -0.343 0.000 2.410 253 I HA 0.354 4.523 4.170 -0.001 0.000 0.286 253 I C -0.658 175.400 176.117 -0.099 0.000 1.009 253 I CA -0.425 60.806 61.300 -0.116 0.000 1.111 253 I CB 1.105 39.162 38.000 0.095 0.000 1.262 253 I HN 0.318 nan 8.210 nan 0.000 0.443 254 F N 6.072 126.136 119.950 0.189 0.000 2.375 254 F HA 0.505 5.032 4.527 -0.001 0.000 0.317 254 F C -1.963 173.903 175.800 0.110 0.000 1.124 254 F CA -2.479 55.638 58.000 0.195 0.000 1.050 254 F CB -0.069 38.985 39.000 0.090 0.000 1.314 254 F HN 0.199 nan 8.300 nan 0.000 0.511 255 P HA 0.235 nan 4.420 nan 0.000 0.265 255 P C -0.338 176.779 177.300 -0.304 0.000 1.187 255 P CA 0.282 62.998 63.100 -0.639 0.000 0.766 255 P CB 0.436 31.444 31.700 -1.153 0.000 0.820 256 G N 0.862 109.496 108.800 -0.276 0.000 2.721 256 G HA2 0.607 4.566 3.960 -0.001 0.000 0.296 256 G HA3 0.607 4.566 3.960 -0.001 0.000 0.296 256 G C -0.425 174.102 174.900 -0.622 0.000 1.383 256 G CA -0.291 44.622 45.100 -0.313 0.000 0.788 256 G HN 0.584 nan 8.290 nan 0.000 0.500 257 G N -0.836 107.535 108.800 -0.716 0.000 2.829 257 G HA2 0.590 4.549 3.960 -0.001 0.000 0.173 257 G HA3 0.590 4.549 3.960 -0.001 0.000 0.173 257 G C -0.792 173.462 174.900 -1.076 0.000 1.476 257 G CA -0.004 44.331 45.100 -1.274 0.000 1.072 257 G HN 0.444 nan 8.290 nan 0.000 0.577 258 P HA -0.058 nan 4.420 nan 0.000 0.218 258 P C 1.844 179.047 177.300 -0.162 0.000 1.148 258 P CA 1.857 64.912 63.100 -0.075 0.000 0.822 258 P CB -0.260 31.563 31.700 0.206 0.000 0.784 259 G N -0.527 108.179 108.800 -0.156 0.000 2.408 259 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 259 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 259 G C 1.504 176.244 174.900 -0.266 0.000 1.150 259 G CA 1.235 46.246 45.100 -0.148 0.000 0.776 259 G HN 0.203 nan 8.290 nan 0.000 0.542 260 T N 1.477 115.855 114.554 -0.293 0.000 2.857 260 T HA 0.132 4.482 4.350 -0.001 0.000 0.266 260 T C 2.810 177.318 174.700 -0.320 0.000 1.048 260 T CA 1.195 63.117 62.100 -0.298 0.000 1.139 260 T CB -0.230 68.524 68.868 -0.189 0.000 0.874 260 T HN 0.342 nan 8.240 nan 0.000 0.455 261 A N 1.561 124.136 122.820 -0.409 0.000 1.902 261 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 261 A C 2.192 179.483 177.584 -0.488 0.000 1.181 261 A CA 1.895 53.606 52.037 -0.543 0.000 0.623 261 A CB -0.650 17.677 19.000 -1.122 0.000 0.818 261 A HN 0.607 nan 8.150 nan 0.000 0.443 262 E N 0.029 119.990 120.200 -0.399 0.000 2.065 262 E HA -0.289 4.060 4.350 -0.001 0.000 0.201 262 E C 1.882 178.388 176.600 -0.156 0.000 1.016 262 E CA 1.830 58.160 56.400 -0.117 0.000 0.818 262 E CB -0.199 29.471 29.700 -0.050 0.000 0.749 262 E HN 0.760 nan 8.360 nan 0.000 0.453 263 E N 0.099 120.054 120.200 -0.408 0.000 2.110 263 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 263 E C 2.147 178.542 176.600 -0.342 0.000 0.988 263 E CA 1.019 56.972 56.400 -0.746 0.000 0.804 263 E CB -0.125 28.481 29.700 -1.824 0.000 0.745 263 E HN 0.229 nan 8.360 nan 0.000 0.458 264 L N 0.650 121.769 121.223 -0.173 0.000 2.056 264 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 264 L C 1.986 178.898 176.870 0.069 0.000 1.078 264 L CA 1.501 56.355 54.840 0.025 0.000 0.749 264 L CB -0.190 41.860 42.059 -0.015 0.000 0.901 264 L HN 0.102 nan 8.230 nan 0.000 0.433 265 L N -1.941 119.327 121.223 0.075 0.000 2.141 265 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 265 L C 2.408 179.413 176.870 0.225 0.000 1.094 265 L CA 1.214 56.155 54.840 0.168 0.000 0.763 265 L CB -0.651 41.555 42.059 0.245 0.000 0.908 265 L HN 0.351 nan 8.230 nan 0.000 0.437 266 Y N 0.334 120.695 120.300 0.102 0.000 2.070 266 Y HA -0.342 4.207 4.550 -0.002 0.000 0.280 266 Y C 2.438 178.316 175.900 -0.037 0.000 1.148 266 Y CA 2.006 60.181 58.100 0.126 0.000 1.125 266 Y CB -0.120 38.390 38.460 0.083 0.000 0.975 266 Y HN 0.063 nan 8.280 nan 0.000 0.492 267 I N 0.097 120.755 120.570 0.146 0.000 2.252 267 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 267 I C 2.079 178.126 176.117 -0.116 0.000 1.102 267 I CA 1.368 62.678 61.300 0.017 0.000 1.385 267 I CB -0.656 37.509 38.000 0.274 0.000 1.064 267 I HN 0.348 nan 8.210 nan 0.000 0.414 268 L N -0.070 121.139 121.223 -0.023 0.000 2.083 268 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 268 L C 2.500 179.302 176.870 -0.113 0.000 1.083 268 L CA 1.361 56.178 54.840 -0.038 0.000 0.752 268 L CB -1.402 40.692 42.059 0.058 0.000 0.899 268 L HN 0.395 nan 8.230 nan 0.000 0.433 269 G N 0.200 108.942 108.800 -0.097 0.000 2.422 269 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.218 269 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.218 269 G C 0.987 175.662 174.900 -0.376 0.000 1.146 269 G CA 0.163 45.253 45.100 -0.018 0.000 0.769 269 G HN 0.145 nan 8.290 nan 0.000 0.547 274 P HA -0.115 nan 4.420 nan 0.000 0.216 274 P C 0.963 178.390 177.300 0.212 0.000 1.150 274 P CA 1.259 64.431 63.100 0.121 0.000 0.843 274 P CB 0.352 32.075 31.700 0.039 0.000 0.787 275 E N -0.931 119.512 120.200 0.405 0.000 2.333 275 E HA -0.121 4.228 4.350 -0.001 0.000 0.198 275 E C 0.817 177.464 176.600 0.078 0.000 1.007 275 E CA 0.547 57.048 56.400 0.168 0.000 0.845 275 E CB -0.434 29.291 29.700 0.042 0.000 0.766 275 E HN 0.317 nan 8.360 nan 0.000 0.507 276 N N -0.212 118.534 118.700 0.078 0.000 2.235 276 N HA 0.103 4.842 4.740 -0.001 0.000 0.209 276 N C 0.910 176.437 175.510 0.028 0.000 1.122 276 N CA 0.237 53.296 53.050 0.015 0.000 0.845 276 N CB 0.702 39.159 38.487 -0.049 0.000 1.004 276 N HN 0.070 nan 8.380 nan 0.000 0.499 277 A N 1.074 123.935 122.820 0.069 0.000 2.070 277 A HA -0.143 4.176 4.320 -0.001 0.000 0.220 277 A C 1.500 179.112 177.584 0.048 0.000 1.159 277 A CA 1.425 53.512 52.037 0.083 0.000 0.656 277 A CB -0.123 18.927 19.000 0.082 0.000 0.800 277 A HN 0.312 nan 8.150 nan 0.000 0.453 278 D N -1.016 119.402 120.400 0.030 0.000 2.363 278 D HA 0.000 4.640 4.640 -0.001 0.000 0.214 278 D C -0.060 176.135 176.300 -0.175 0.000 1.093 278 D CA -0.111 53.890 54.000 0.001 0.000 0.837 278 D CB -0.267 40.584 40.800 0.085 0.000 0.948 278 D HN 0.274 nan 8.370 nan 0.000 0.507 279 Q N 2.360 122.030 119.800 -0.215 0.000 2.286 279 Q HA 0.238 4.577 4.340 -0.001 0.000 0.267 279 Q C -1.806 174.030 176.000 -0.273 0.000 1.028 279 Q CA -0.910 54.642 55.803 -0.419 0.000 0.901 279 Q CB 1.506 30.120 28.738 -0.207 0.000 1.183 279 Q HN 0.348 nan 8.270 nan 0.000 0.392 283 I N 1.153 121.713 120.570 -0.016 0.000 2.410 283 I HA 0.467 4.636 4.170 -0.001 0.000 0.286 283 I C -0.416 175.702 176.117 0.002 0.000 1.009 283 I CA -1.011 60.280 61.300 -0.016 0.000 1.111 283 I CB 2.305 40.339 38.000 0.056 0.000 1.262 283 I HN 0.023 nan 8.210 nan 0.000 0.443 284 V N 7.001 126.873 119.914 -0.071 0.000 2.444 284 V HA 0.378 4.498 4.120 -0.001 0.000 0.294 284 V C -0.218 175.789 176.094 -0.145 0.000 1.022 284 V CA -0.676 61.573 62.300 -0.086 0.000 0.850 284 V CB 1.774 33.529 31.823 -0.114 0.000 0.992 284 V HN 0.376 nan 8.190 nan 0.000 0.426 285 L N 4.282 125.414 121.223 -0.151 0.000 2.305 285 L HA 0.719 5.058 4.340 -0.001 0.000 0.281 285 L C 0.385 176.948 176.870 -0.513 0.000 1.085 285 L CA 0.917 55.580 54.840 -0.295 0.000 0.813 285 L CB 1.334 43.193 42.059 -0.334 0.000 1.157 285 L HN 0.829 nan 8.230 nan 0.000 0.436 286 T N 1.490 115.812 114.554 -0.386 0.000 2.889 286 T HA 0.866 5.215 4.350 -0.001 0.000 0.315 286 T C -0.693 174.113 174.700 0.176 0.000 1.291 286 T CA -0.073 61.908 62.100 -0.197 0.000 1.028 286 T CB 1.599 70.473 68.868 0.010 0.000 1.235 286 T HN 0.863 nan 8.240 nan 0.000 0.491 287 G N 2.569 111.363 108.800 -0.009 0.000 2.506 287 G HA2 0.669 4.628 3.960 -0.001 0.000 0.292 287 G HA3 0.669 4.628 3.960 -0.001 0.000 0.292 287 G C -3.367 170.931 174.900 -1.003 0.000 1.425 287 G CA -0.887 44.047 45.100 -0.276 0.000 0.788 287 G HN 0.614 nan 8.290 nan 0.000 0.490 288 P HA 0.148 nan 4.420 nan 0.000 0.273 288 P C 0.601 177.788 177.300 -0.189 0.000 1.250 288 P CA -0.193 62.577 63.100 -0.550 0.000 0.793 288 P CB 1.577 33.133 31.700 -0.240 0.000 1.011 289 K N 1.508 121.865 120.400 -0.072 0.000 2.127 289 K HA -0.250 4.069 4.320 -0.001 0.000 0.208 289 K C 2.045 178.647 176.600 0.004 0.000 1.047 289 K CA 2.385 58.667 56.287 -0.007 0.000 0.927 289 K CB -0.453 32.057 32.500 0.015 0.000 0.716 289 K HN 0.491 nan 8.250 nan 0.000 0.450 290 Q N 0.145 119.935 119.800 -0.017 0.000 2.437 290 Q HA -0.080 4.259 4.340 -0.001 0.000 0.210 290 Q C 1.264 177.259 176.000 -0.008 0.000 0.972 290 Q CA 1.429 57.225 55.803 -0.011 0.000 0.903 290 Q CB -0.002 28.722 28.738 -0.023 0.000 0.967 290 Q HN 0.336 nan 8.270 nan 0.000 0.486 291 S N -1.129 114.567 115.700 -0.007 0.000 2.577 291 S HA 0.094 4.563 4.470 -0.001 0.000 0.219 291 S C 1.328 176.028 174.600 0.166 0.000 0.962 291 S CA -0.005 58.194 58.200 -0.002 0.000 0.921 291 S CB 0.330 63.473 63.200 -0.095 0.000 0.789 291 S HN 0.443 nan 8.310 nan 0.000 0.497 292 E N 1.691 121.985 120.200 0.157 0.000 2.097 292 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 292 E C 2.199 178.902 176.600 0.172 0.000 1.000 292 E CA 1.428 57.943 56.400 0.192 0.000 0.804 292 E CB -0.376 29.391 29.700 0.113 0.000 0.740 292 E HN 0.752 nan 8.360 nan 0.000 0.454 293 A N 0.131 123.018 122.820 0.112 0.000 1.898 293 A HA -0.212 4.108 4.320 -0.001 0.000 0.216 293 A C 2.024 179.649 177.584 0.069 0.000 1.181 293 A CA 1.522 53.606 52.037 0.079 0.000 0.620 293 A CB -0.947 18.085 19.000 0.053 0.000 0.819 293 A HN 0.565 nan 8.150 nan 0.000 0.442 294 Y N -0.662 119.591 120.300 -0.078 0.000 2.114 294 Y HA -0.273 4.276 4.550 -0.002 0.000 0.282 294 Y C 1.894 177.672 175.900 -0.204 0.000 1.165 294 Y CA 2.240 60.228 58.100 -0.187 0.000 1.148 294 Y CB -0.368 37.889 38.460 -0.338 0.000 0.972 294 Y HN 0.256 nan 8.280 nan 0.000 0.504 295 F N 0.185 120.257 119.950 0.204 0.000 2.206 295 F HA -0.019 4.507 4.527 -0.002 0.000 0.298 295 F C 2.547 178.360 175.800 0.023 0.000 1.090 295 F CA 1.266 59.328 58.000 0.103 0.000 1.323 295 F CB -0.712 38.392 39.000 0.174 0.000 1.028 295 F HN -0.085 nan 8.300 nan 0.000 0.492 296 R N -0.327 120.295 120.500 0.203 0.000 2.096 296 R HA -0.215 4.124 4.340 -0.001 0.000 0.240 296 R C 2.584 178.919 176.300 0.059 0.000 1.139 296 R CA 1.833 58.003 56.100 0.117 0.000 0.952 296 R CB -0.800 29.550 30.300 0.084 0.000 0.854 296 R HN 0.284 nan 8.270 nan 0.000 0.436 297 S N 0.534 116.223 115.700 -0.018 0.000 2.368 297 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 297 S C 1.939 176.502 174.600 -0.062 0.000 1.030 297 S CA 1.005 59.167 58.200 -0.064 0.000 0.999 297 S CB -0.173 62.943 63.200 -0.140 0.000 0.844 297 S HN 0.238 nan 8.310 nan 0.000 0.459 298 L N 2.228 123.354 121.223 -0.161 0.000 1.994 298 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 298 L C 2.177 179.122 176.870 0.125 0.000 1.071 298 L CA 2.570 57.366 54.840 -0.073 0.000 0.745 298 L CB -1.222 40.710 42.059 -0.212 0.000 0.892 298 L HN 0.348 nan 8.230 nan 0.000 0.431 299 D N -0.543 119.961 120.400 0.173 0.000 2.116 299 D HA -0.282 4.358 4.640 -0.001 0.000 0.193 299 D C 2.260 178.670 176.300 0.183 0.000 0.998 299 D CA 1.674 55.816 54.000 0.237 0.000 0.836 299 D CB -0.042 40.904 40.800 0.242 0.000 0.951 299 D HN 0.323 nan 8.370 nan 0.000 0.449 300 K N -1.243 119.237 120.400 0.133 0.000 2.025 300 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 300 K C 2.209 178.875 176.600 0.110 0.000 1.049 300 K CA 0.904 57.251 56.287 0.101 0.000 0.933 300 K CB -0.462 32.082 32.500 0.073 0.000 0.714 300 K HN 0.144 nan 8.250 nan 0.000 0.438 301 F N 1.874 121.820 119.950 -0.006 0.000 2.063 301 F HA -0.314 4.212 4.527 -0.002 0.000 0.298 301 F C 1.830 177.646 175.800 0.027 0.000 1.109 301 F CA 1.539 59.535 58.000 -0.007 0.000 1.212 301 F CB -0.193 38.783 39.000 -0.039 0.000 0.973 301 F HN 0.005 nan 8.300 nan 0.000 0.480 302 I N 0.560 121.195 120.570 0.108 0.000 2.179 302 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 302 I C 2.611 178.726 176.117 -0.002 0.000 1.088 302 I CA 2.223 63.548 61.300 0.041 0.000 1.357 302 I CB -2.038 36.051 38.000 0.149 0.000 1.051 302 I HN 0.370 nan 8.210 nan 0.000 0.409 303 T N -2.281 112.304 114.554 0.052 0.000 2.985 303 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 303 T C 1.476 176.161 174.700 -0.025 0.000 1.076 303 T CA 0.752 62.873 62.100 0.035 0.000 1.135 303 T CB -0.272 68.630 68.868 0.057 0.000 0.890 303 T HN 0.132 nan 8.240 nan 0.000 0.480 304 D N 2.202 122.567 120.400 -0.059 0.000 2.144 304 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 304 D C 2.566 178.772 176.300 -0.157 0.000 0.984 304 D CA 2.072 56.015 54.000 -0.095 0.000 0.834 304 D CB -0.592 40.155 40.800 -0.089 0.000 0.955 304 D HN 0.714 nan 8.370 nan 0.000 0.465 305 T N -1.497 112.890 114.554 -0.279 0.000 2.852 305 T HA 0.043 4.392 4.350 -0.001 0.000 0.256 305 T C 2.067 176.680 174.700 -0.146 0.000 1.038 305 T CA 0.379 62.307 62.100 -0.287 0.000 1.141 305 T CB -0.403 68.152 68.868 -0.523 0.000 0.869 305 T HN 0.096 nan 8.240 nan 0.000 0.439 306 L N 0.782 121.944 121.223 -0.103 0.000 2.585 306 L HA 0.448 4.787 4.340 -0.001 0.000 0.226 306 L C 1.364 178.236 176.870 0.003 0.000 1.113 306 L CA 0.129 54.955 54.840 -0.023 0.000 0.876 306 L CB -0.514 41.560 42.059 0.025 0.000 1.072 306 L HN 0.749 nan 8.230 nan 0.000 0.468 307 G N 0.551 109.344 108.800 -0.011 0.000 2.663 307 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 307 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 307 G C 0.264 175.175 174.900 0.018 0.000 1.288 307 G CA -0.176 44.924 45.100 0.000 0.000 0.836 307 G HN 0.120 nan 8.290 nan 0.000 0.584 308 E N 0.134 120.337 120.200 0.006 0.000 2.338 308 E HA -0.032 4.317 4.350 -0.001 0.000 0.197 308 E C 2.628 179.225 176.600 -0.005 0.000 1.007 308 E CA 1.618 58.018 56.400 -0.000 0.000 0.849 308 E CB -0.284 29.408 29.700 -0.013 0.000 0.774 308 E HN 0.999 nan 8.360 nan 0.000 0.506 309 A N 1.033 123.860 122.820 0.010 0.000 2.019 309 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 309 A C 2.341 179.961 177.584 0.060 0.000 1.164 309 A CA 1.537 53.584 52.037 0.016 0.000 0.644 309 A CB -0.464 18.563 19.000 0.045 0.000 0.805 309 A HN 0.341 nan 8.150 nan 0.000 0.449 310 A N -0.531 122.365 122.820 0.126 0.000 2.015 310 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 310 A C 2.101 179.811 177.584 0.210 0.000 1.163 310 A CA 1.786 53.985 52.037 0.269 0.000 0.646 310 A CB -0.390 18.766 19.000 0.259 0.000 0.806 310 A HN 0.378 nan 8.150 nan 0.000 0.448 311 R N 1.167 121.662 120.500 -0.009 0.000 2.120 311 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 311 R C 2.022 178.059 176.300 -0.439 0.000 1.123 311 R CA 1.954 57.866 56.100 -0.314 0.000 0.975 311 R CB -0.522 29.646 30.300 -0.219 0.000 0.866 311 R HN 0.733 nan 8.270 nan 0.000 0.446 312 K N -1.179 119.009 120.400 -0.353 0.000 2.442 312 K HA -0.135 4.185 4.320 -0.001 0.000 0.198 312 K C 0.574 176.887 176.600 -0.479 0.000 1.044 312 K CA 1.450 57.481 56.287 -0.428 0.000 0.948 312 K CB -0.186 32.046 32.500 -0.447 0.000 0.762 312 K HN 0.338 nan 8.250 nan 0.000 0.472 313 H N -0.459 118.582 119.070 -0.048 0.000 2.539 313 H HA 0.104 4.659 4.556 -0.001 0.000 0.269 313 H C -0.330 175.085 175.328 0.146 0.000 0.980 313 H CA 0.258 56.342 56.048 0.060 0.000 1.152 313 H CB -0.047 29.786 29.762 0.118 0.000 1.407 313 H HN 0.404 nan 8.280 nan 0.000 0.564 314 Y N -1.444 118.873 120.300 0.028 0.000 2.689 314 Y HA 0.530 5.079 4.550 -0.002 0.000 0.333 314 Y C -0.617 175.261 175.900 -0.037 0.000 1.208 314 Y CA -1.419 56.680 58.100 -0.001 0.000 1.055 314 Y CB 1.033 39.505 38.460 0.020 0.000 1.304 314 Y HN -0.087 nan 8.280 nan 0.000 0.455 315 S N 1.139 116.881 115.700 0.071 0.000 2.667 315 S HA 0.838 5.307 4.470 -0.001 0.000 0.292 315 S C -1.463 173.158 174.600 0.036 0.000 1.126 315 S CA -0.855 57.324 58.200 -0.035 0.000 0.881 315 S CB 1.856 65.013 63.200 -0.072 0.000 1.132 315 S HN 0.747 nan 8.310 nan 0.000 0.492 316 I N 1.150 121.695 120.570 -0.042 0.000 2.406 316 I HA 0.647 4.817 4.170 -0.001 0.000 0.290 316 I C -0.360 175.670 176.117 -0.145 0.000 0.999 316 I CA -0.925 60.288 61.300 -0.144 0.000 1.124 316 I CB 1.851 39.770 38.000 -0.135 0.000 1.289 316 I HN 0.891 nan 8.210 nan 0.000 0.441 317 A N 7.918 130.629 122.820 -0.183 0.000 2.340 317 A HA 0.706 5.025 4.320 -0.001 0.000 0.297 317 A C -0.739 176.801 177.584 -0.073 0.000 1.195 317 A CA -0.446 51.538 52.037 -0.089 0.000 0.769 317 A CB 0.623 19.595 19.000 -0.046 0.000 1.163 317 A HN 0.511 nan 8.150 nan 0.000 0.472 318 I N 1.901 122.448 120.570 -0.037 0.000 2.392 318 I HA 0.266 4.435 4.170 -0.001 0.000 0.295 318 I C 0.543 176.687 176.117 0.046 0.000 0.985 318 I CA 0.253 61.545 61.300 -0.014 0.000 1.221 318 I CB 1.063 39.072 38.000 0.015 0.000 1.366 318 I HN 0.945 nan 8.210 nan 0.000 0.467 319 D N 4.423 124.853 120.400 0.050 0.000 2.689 319 D HA -0.255 4.384 4.640 -0.001 0.000 0.237 319 D C -0.331 176.109 176.300 0.233 0.000 1.148 319 D CA 0.797 54.900 54.000 0.171 0.000 0.656 319 D CB -0.763 40.083 40.800 0.076 0.000 1.050 319 D HN 0.616 nan 8.370 nan 0.000 0.426 320 N N -0.295 118.590 118.700 0.307 0.000 2.751 320 N HA 0.228 4.967 4.740 -0.001 0.000 0.234 320 N C -2.269 173.304 175.510 0.105 0.000 1.403 320 N CA -1.222 51.922 53.050 0.157 0.000 0.747 320 N CB 1.177 39.714 38.487 0.083 0.000 1.326 320 N HN -0.046 nan 8.380 nan 0.000 0.532 321 P HA -0.051 nan 4.420 nan 0.000 0.216 321 P C 1.071 178.321 177.300 -0.083 0.000 1.150 321 P CA 1.052 64.041 63.100 -0.185 0.000 0.837 321 P CB 0.401 31.897 31.700 -0.339 0.000 0.786 322 A N -0.383 122.409 122.820 -0.047 0.000 2.014 322 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 322 A C 2.298 179.862 177.584 -0.034 0.000 1.163 322 A CA 1.235 53.249 52.037 -0.039 0.000 0.652 322 A CB -1.012 17.973 19.000 -0.025 0.000 0.808 322 A HN 0.139 nan 8.150 nan 0.000 0.449 323 E N -0.021 120.168 120.200 -0.018 0.000 2.047 323 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 323 E C 2.314 178.894 176.600 -0.034 0.000 0.987 323 E CA 0.953 57.341 56.400 -0.020 0.000 0.799 323 E CB -0.208 29.488 29.700 -0.007 0.000 0.752 323 E HN 0.542 nan 8.360 nan 0.000 0.449 324 A N 1.422 124.223 122.820 -0.031 0.000 1.873 324 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 324 A C 2.396 179.937 177.584 -0.072 0.000 1.193 324 A CA 2.287 54.289 52.037 -0.058 0.000 0.629 324 A CB -0.857 18.108 19.000 -0.059 0.000 0.826 324 A HN 0.384 nan 8.150 nan 0.000 0.447 325 A N -0.769 122.010 122.820 -0.069 0.000 1.933 325 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 325 A C 2.274 179.816 177.584 -0.071 0.000 1.175 325 A CA 1.732 53.723 52.037 -0.077 0.000 0.628 325 A CB -0.488 18.462 19.000 -0.084 0.000 0.814 325 A HN 0.556 nan 8.150 nan 0.000 0.444 326 R N -0.469 119.995 120.500 -0.061 0.000 2.115 326 R HA 0.021 4.360 4.340 -0.001 0.000 0.230 326 R C 0.579 176.847 176.300 -0.054 0.000 1.111 326 R CA 0.484 56.551 56.100 -0.054 0.000 0.976 326 R CB -0.346 29.927 30.300 -0.044 0.000 0.870 326 R HN 0.529 nan 8.270 nan 0.000 0.445 330 N N 1.681 120.348 118.700 -0.055 0.000 2.381 330 N HA 0.175 4.914 4.740 -0.001 0.000 0.182 330 N C 0.853 176.335 175.510 -0.048 0.000 1.025 330 N CA 0.755 53.776 53.050 -0.049 0.000 0.888 330 N CB -0.033 38.428 38.487 -0.043 0.000 0.965 330 N HN 0.528 nan 8.380 nan 0.000 0.438 334 L N 0.877 122.084 121.223 -0.027 0.000 2.017 334 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 334 L C 1.949 178.839 176.870 0.033 0.000 1.073 334 L CA 1.844 56.686 54.840 0.004 0.000 0.745 334 L CB -0.915 41.139 42.059 -0.008 0.000 0.894 334 L HN -0.077 nan 8.230 nan 0.000 0.432 335 V N -0.001 119.914 119.914 0.001 0.000 2.252 335 V HA -0.367 3.753 4.120 -0.001 0.000 0.249 335 V C 2.711 178.829 176.094 0.039 0.000 1.056 335 V CA 2.293 64.613 62.300 0.033 0.000 1.022 335 V CB -0.766 31.046 31.823 -0.019 0.000 0.641 335 V HN 0.460 nan 8.190 nan 0.000 0.445 336 R N -0.281 120.156 120.500 -0.104 0.000 2.112 336 R HA -0.283 4.056 4.340 -0.001 0.000 0.242 336 R C 2.455 178.846 176.300 0.150 0.000 1.137 336 R CA 2.218 58.250 56.100 -0.113 0.000 0.944 336 R CB -0.484 29.679 30.300 -0.229 0.000 0.857 336 R HN 0.495 nan 8.270 nan 0.000 0.435 337 Q N -0.216 119.642 119.800 0.097 0.000 2.079 337 Q HA -0.197 4.142 4.340 -0.001 0.000 0.200 337 Q C 1.995 178.070 176.000 0.124 0.000 0.974 337 Q CA 1.743 57.610 55.803 0.107 0.000 0.840 337 Q CB -0.320 28.462 28.738 0.074 0.000 0.898 337 Q HN 0.501 nan 8.270 nan 0.000 0.430 338 H N -0.249 118.861 119.070 0.068 0.000 2.321 338 H HA -0.080 4.476 4.556 0.000 0.000 0.300 338 H C 1.588 176.975 175.328 0.097 0.000 1.087 338 H CA 1.544 57.633 56.048 0.068 0.000 1.319 338 H CB 0.319 30.113 29.762 0.054 0.000 1.379 338 H HN 0.114 nan 8.280 nan 0.000 0.501 339 R N 1.121 121.660 120.500 0.065 0.000 2.083 339 R HA -0.102 4.237 4.340 -0.001 0.000 0.237 339 R C 2.473 178.770 176.300 -0.006 0.000 1.137 339 R CA 1.066 57.204 56.100 0.064 0.000 0.951 339 R CB -0.498 30.005 30.300 0.340 0.000 0.851 339 R HN 0.450 nan 8.270 nan 0.000 0.434 340 K N 0.438 120.874 120.400 0.061 0.000 2.097 340 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 340 K C 1.600 178.177 176.600 -0.038 0.000 1.050 340 K CA 1.282 57.571 56.287 0.003 0.000 0.938 340 K CB -0.085 32.444 32.500 0.048 0.000 0.718 340 K HN 0.101 nan 8.250 nan 0.000 0.442 341 D N 0.934 121.301 120.400 -0.055 0.000 2.158 341 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 341 D C 1.339 177.574 176.300 -0.108 0.000 0.995 341 D CA 1.207 55.164 54.000 -0.072 0.000 0.846 341 D CB 0.091 40.857 40.800 -0.056 0.000 0.941 341 D HN 0.048 nan 8.370 nan 0.000 0.456 342 K N 0.508 120.798 120.400 -0.183 0.000 2.374 342 K HA 0.081 4.400 4.320 -0.001 0.000 0.196 342 K C -0.004 176.549 176.600 -0.079 0.000 1.023 342 K CA -0.104 56.094 56.287 -0.149 0.000 1.103 342 K CB 0.346 32.708 32.500 -0.230 0.000 0.848 342 K HN 0.221 nan 8.250 nan 0.000 0.528 343 E N 1.808 121.966 120.200 -0.069 0.000 2.269 343 E HA -0.215 4.134 4.350 -0.001 0.000 0.223 343 E C -0.281 176.298 176.600 -0.035 0.000 1.244 343 E CA 0.597 56.964 56.400 -0.055 0.000 0.713 343 E CB -0.781 28.887 29.700 -0.053 0.000 1.178 343 E HN 0.260 nan 8.360 nan 0.000 0.370 344 D N -0.846 119.548 120.400 -0.009 0.000 2.494 344 D HA 0.650 5.289 4.640 -0.001 0.000 0.259 344 D C -0.383 175.974 176.300 0.096 0.000 1.109 344 D CA -0.049 54.001 54.000 0.084 0.000 1.040 344 D CB 1.181 42.049 40.800 0.114 0.000 1.175 344 D HN 0.130 nan 8.370 nan 0.000 0.584 345 A N 0.505 123.465 122.820 0.233 0.000 2.340 345 A HA 0.249 4.568 4.320 -0.001 0.000 0.268 345 A C 0.209 177.968 177.584 0.292 0.000 1.100 345 A CA -0.200 51.972 52.037 0.225 0.000 0.803 345 A CB 0.121 19.351 19.000 0.382 0.000 1.043 345 A HN 0.604 nan 8.150 nan 0.000 0.488 346 Y N 1.236 121.642 120.300 0.176 0.000 2.242 346 Y HA -0.099 4.453 4.550 0.004 0.000 0.291 346 Y C 2.553 178.627 175.900 0.290 0.000 1.137 346 Y CA 1.951 60.150 58.100 0.164 0.000 1.181 346 Y CB -0.455 38.052 38.460 0.079 0.000 0.989 346 Y HN 0.565 nan 8.280 nan 0.000 0.527 347 S N -1.702 114.257 115.700 0.432 0.000 2.524 347 S HA 0.110 4.580 4.470 -0.001 0.000 0.216 347 S C -0.299 174.508 174.600 0.345 0.000 0.987 347 S CA -0.008 58.417 58.200 0.375 0.000 0.909 347 S CB 0.009 63.379 63.200 0.284 0.000 0.781 347 S HN 0.208 nan 8.310 nan 0.000 0.521 348 F N 2.157 122.188 119.950 0.135 0.000 2.607 348 F HA 0.426 4.954 4.527 0.003 0.000 0.322 348 F C -0.928 174.835 175.800 -0.062 0.000 1.176 348 F CA -1.101 56.879 58.000 -0.034 0.000 0.977 348 F CB 1.106 40.044 39.000 -0.103 0.000 1.242 348 F HN -0.197 nan 8.300 nan 0.000 0.465 349 N N 5.361 123.802 118.700 -0.431 0.000 2.663 349 N HA 0.054 4.793 4.740 -0.001 0.000 0.250 349 N C 0.229 175.591 175.510 -0.247 0.000 1.129 349 N CA -0.123 52.816 53.050 -0.184 0.000 0.995 349 N CB 0.077 38.471 38.487 -0.155 0.000 1.324 349 N HN 0.787 nan 8.380 nan 0.000 0.512 350 W N 1.145 122.444 121.300 -0.002 0.000 2.519 350 W HA -0.073 4.591 4.660 0.007 0.000 0.266 350 W C 2.276 178.796 176.519 0.002 0.000 1.253 350 W CA 0.570 57.941 57.345 0.043 0.000 1.274 350 W CB 0.036 29.550 29.460 0.091 0.000 1.114 350 W HN 0.536 nan 8.180 nan 0.000 0.596 351 S N -0.173 115.656 115.700 0.214 0.000 2.496 351 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 351 S C 0.842 175.493 174.600 0.086 0.000 0.996 351 S CA -0.213 58.069 58.200 0.137 0.000 0.927 351 S CB -0.542 62.728 63.200 0.116 0.000 0.774 351 S HN 0.060 nan 8.310 nan 0.000 0.524 352 L N 3.051 124.306 121.223 0.053 0.000 2.601 352 L HA 0.269 4.608 4.340 -0.001 0.000 0.277 352 L C 0.011 176.849 176.870 -0.053 0.000 1.219 352 L CA 0.321 55.147 54.840 -0.022 0.000 0.915 352 L CB 0.175 42.188 42.059 -0.078 0.000 1.160 352 L HN 0.185 nan 8.230 nan 0.000 0.494 353 K N 6.553 126.886 120.400 -0.113 0.000 2.262 353 K HA 0.479 4.799 4.320 -0.001 0.000 0.282 353 K C -1.140 175.349 176.600 -0.184 0.000 1.066 353 K CA 0.044 56.228 56.287 -0.170 0.000 0.901 353 K CB 0.241 32.535 32.500 -0.343 0.000 1.089 353 K HN 0.621 nan 8.250 nan 0.000 0.476 354 I N 4.247 124.764 120.570 -0.088 0.000 2.382 354 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 354 I C 0.143 176.308 176.117 0.080 0.000 1.007 354 I CA -0.844 60.423 61.300 -0.055 0.000 1.142 354 I CB 1.600 39.590 38.000 -0.016 0.000 1.289 354 I HN 0.642 nan 8.210 nan 0.000 0.453 355 E N 7.110 127.427 120.200 0.194 0.000 2.404 355 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 355 E C -1.545 175.196 176.600 0.235 0.000 1.074 355 E CA -1.372 55.174 56.400 0.244 0.000 0.917 355 E CB 0.795 30.704 29.700 0.349 0.000 0.965 355 E HN 0.349 nan 8.360 nan 0.000 0.433 356 P HA -0.163 nan 4.420 nan 0.000 0.220 356 P C 0.722 178.064 177.300 0.070 0.000 1.148 356 P CA 1.049 64.218 63.100 0.115 0.000 0.803 356 P CB 0.253 32.004 31.700 0.086 0.000 0.782 357 E N -1.281 118.907 120.200 -0.021 0.000 2.209 357 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 357 E C 1.438 177.859 176.600 -0.299 0.000 0.993 357 E CA 1.082 57.360 56.400 -0.204 0.000 0.819 357 E CB -0.454 29.005 29.700 -0.402 0.000 0.745 357 E HN 0.395 nan 8.360 nan 0.000 0.477 358 F N 0.499 120.485 119.950 0.059 0.000 2.710 358 F HA 0.034 4.560 4.527 -0.002 0.000 0.298 358 F C 2.290 178.231 175.800 0.234 0.000 1.137 358 F CA 0.460 58.533 58.000 0.121 0.000 1.444 358 F CB 0.130 39.084 39.000 -0.076 0.000 1.111 358 F HN -0.058 nan 8.300 nan 0.000 0.580 359 Q N -0.482 119.486 119.800 0.281 0.000 2.394 359 Q HA 0.102 4.441 4.340 -0.001 0.000 0.218 359 Q C 0.417 176.519 176.000 0.170 0.000 0.907 359 Q CA -0.203 55.740 55.803 0.234 0.000 0.919 359 Q CB 0.229 29.081 28.738 0.189 0.000 1.051 359 Q HN 0.171 nan 8.270 nan 0.000 0.538 360 L N 3.617 124.921 121.223 0.136 0.000 2.615 360 L HA 0.078 4.417 4.340 -0.001 0.000 0.271 360 L C -2.427 174.528 176.870 0.143 0.000 1.183 360 L CA -1.242 53.670 54.840 0.121 0.000 0.933 360 L CB 0.188 42.302 42.059 0.093 0.000 1.199 360 L HN -0.128 nan 8.230 nan 0.000 0.487 361 P HA 0.077 nan 4.420 nan 0.000 0.271 361 P C -1.302 176.105 177.300 0.178 0.000 1.216 361 P CA 0.033 63.216 63.100 0.139 0.000 0.771 361 P CB 0.332 32.090 31.700 0.097 0.000 0.864 362 F N 2.852 122.813 119.950 0.017 0.000 2.415 362 F HA 0.297 4.823 4.527 -0.002 0.000 0.348 362 F C 0.081 175.875 175.800 -0.011 0.000 1.119 362 F CA -0.727 57.269 58.000 -0.006 0.000 1.069 362 F CB 1.051 40.041 39.000 -0.016 0.000 1.124 362 F HN 0.260 nan 8.300 nan 0.000 0.472 363 E N 7.679 127.500 120.200 -0.632 0.000 2.073 363 E HA 0.279 4.628 4.350 -0.001 0.000 0.269 363 E C -2.493 173.587 176.600 -0.866 0.000 0.917 363 E CA -2.089 53.996 56.400 -0.525 0.000 0.757 363 E CB 0.869 30.410 29.700 -0.264 0.000 1.111 363 E HN 0.354 nan 8.360 nan 0.000 0.410 364 P HA 0.045 nan 4.420 nan 0.000 0.276 364 P C -1.193 175.831 177.300 -0.460 0.000 1.264 364 P CA -0.164 62.496 63.100 -0.734 0.000 0.769 364 P CB 0.457 31.949 31.700 -0.346 0.000 0.840 365 N N 0.419 118.806 118.700 -0.522 0.000 2.972 365 N HA 0.230 4.969 4.740 -0.001 0.000 0.262 365 N C 0.441 175.836 175.510 -0.191 0.000 1.478 365 N CA -0.767 52.202 53.050 -0.135 0.000 0.841 365 N CB 0.258 38.765 38.487 0.033 0.000 1.512 365 N HN 0.095 nan 8.380 nan 0.000 0.548 366 H N -0.845 118.332 119.070 0.178 0.000 2.352 366 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 366 H C 1.405 176.764 175.328 0.052 0.000 1.097 366 H CA 2.208 58.365 56.048 0.182 0.000 1.311 366 H CB 0.130 29.997 29.762 0.174 0.000 1.377 366 H HN 0.830 nan 8.280 nan 0.000 0.504 367 E N 1.117 121.386 120.200 0.115 0.000 2.047 367 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 367 E C 1.186 177.807 176.600 0.034 0.000 0.987 367 E CA 0.786 57.224 56.400 0.064 0.000 0.799 367 E CB 0.066 29.790 29.700 0.041 0.000 0.752 367 E HN 0.449 nan 8.360 nan 0.000 0.449 371 N N 0.589 119.336 118.700 0.078 0.000 2.494 371 N HA 0.125 4.864 4.740 -0.001 0.000 0.182 371 N C 0.442 175.955 175.510 0.004 0.000 1.076 371 N CA 0.433 53.525 53.050 0.070 0.000 0.908 371 N CB -0.171 38.361 38.487 0.075 0.000 0.967 371 N HN 0.567 nan 8.380 nan 0.000 0.449 372 L N 1.226 122.406 121.223 -0.072 0.000 2.490 372 L HA 0.004 4.343 4.340 -0.001 0.000 0.274 372 L C 0.536 177.283 176.870 -0.205 0.000 1.201 372 L CA 0.009 54.755 54.840 -0.156 0.000 0.869 372 L CB 0.311 42.235 42.059 -0.225 0.000 1.123 372 L HN -0.078 nan 8.230 nan 0.000 0.484 373 D N 4.633 124.945 120.400 -0.145 0.000 2.441 373 D HA 0.220 4.859 4.640 -0.001 0.000 0.221 373 D C 0.112 176.307 176.300 -0.176 0.000 1.156 373 D CA -0.068 53.874 54.000 -0.097 0.000 0.896 373 D CB 0.669 41.476 40.800 0.013 0.000 1.028 373 D HN 0.337 nan 8.370 nan 0.000 0.509 374 L N 3.713 124.721 121.223 -0.360 0.000 3.062 374 L HA 0.259 4.598 4.340 -0.001 0.000 0.255 374 L C 0.112 176.779 176.870 -0.338 0.000 1.274 374 L CA -0.474 54.171 54.840 -0.325 0.000 1.047 374 L CB -0.198 41.664 42.059 -0.328 0.000 1.402 374 L HN 0.260 nan 8.230 nan 0.000 0.550 375 H N -0.990 118.045 119.070 -0.058 0.000 2.482 375 H HA 0.163 4.718 4.556 -0.002 0.000 0.344 375 H C 0.647 175.953 175.328 -0.037 0.000 1.151 375 H CA -0.677 55.352 56.048 -0.032 0.000 1.300 375 H CB 1.911 31.664 29.762 -0.015 0.000 1.494 375 H HN -0.045 nan 8.280 nan 0.000 0.542 376 L N 1.016 122.300 121.223 0.101 0.000 2.465 376 L HA -0.034 4.305 4.340 -0.001 0.000 0.224 376 L C 0.714 177.602 176.870 0.032 0.000 1.145 376 L CA 1.049 55.911 54.840 0.036 0.000 0.834 376 L CB -0.264 41.806 42.059 0.019 0.000 0.944 376 L HN 0.618 nan 8.230 nan 0.000 0.451 377 N N 0.896 119.624 118.700 0.048 0.000 3.250 377 N HA 0.125 4.864 4.740 -0.001 0.000 0.307 377 N C -0.641 174.876 175.510 0.011 0.000 1.355 377 N CA 0.025 53.085 53.050 0.016 0.000 1.192 377 N CB 0.267 38.752 38.487 -0.003 0.000 1.478 377 N HN 0.484 nan 8.380 nan 0.000 0.543 378 Q N -0.038 119.768 119.800 0.010 0.000 2.501 378 Q HA 0.418 4.757 4.340 -0.001 0.000 0.288 378 Q C -0.657 175.341 176.000 -0.004 0.000 1.051 378 Q CA -0.914 54.890 55.803 0.002 0.000 0.788 378 Q CB 1.863 30.602 28.738 0.000 0.000 1.469 378 Q HN 0.127 nan 8.270 nan 0.000 0.416 379 R N 0.989 121.484 120.500 -0.007 0.000 2.585 379 R HA -0.002 4.337 4.340 -0.001 0.000 0.275 379 R C -1.688 174.613 176.300 0.002 0.000 1.018 379 R CA -0.865 55.230 56.100 -0.007 0.000 1.072 379 R CB -0.191 30.100 30.300 -0.014 0.000 0.953 379 R HN 0.384 nan 8.270 nan 0.000 0.419 380 P HA -0.195 nan 4.420 nan 0.000 0.217 380 P C 0.289 177.619 177.300 0.051 0.000 1.148 380 P CA 1.311 64.424 63.100 0.020 0.000 0.828 380 P CB 0.289 32.005 31.700 0.026 0.000 0.783 381 E N -0.959 119.282 120.200 0.069 0.000 2.106 381 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 381 E C 1.937 178.616 176.600 0.132 0.000 0.984 381 E CA 0.958 57.458 56.400 0.168 0.000 0.806 381 E CB -0.938 28.871 29.700 0.182 0.000 0.750 381 E HN 0.074 nan 8.360 nan 0.000 0.458 382 V N 0.777 120.703 119.914 0.021 0.000 2.488 382 V HA -0.153 3.967 4.120 -0.001 0.000 0.246 382 V C 2.121 178.167 176.094 -0.080 0.000 1.046 382 V CA 1.099 63.356 62.300 -0.072 0.000 1.053 382 V CB -0.399 31.390 31.823 -0.056 0.000 0.679 382 V HN 0.225 nan 8.190 nan 0.000 0.458 383 L N 1.512 122.715 121.223 -0.034 0.000 2.042 383 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 383 L C 2.443 179.301 176.870 -0.020 0.000 1.076 383 L CA 2.389 57.205 54.840 -0.040 0.000 0.749 383 L CB -1.067 40.974 42.059 -0.029 0.000 0.893 383 L HN 0.214 nan 8.230 nan 0.000 0.432 384 A N -0.336 122.509 122.820 0.041 0.000 1.908 384 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 384 A C 2.477 180.115 177.584 0.091 0.000 1.181 384 A CA 1.967 54.078 52.037 0.124 0.000 0.627 384 A CB -1.233 17.902 19.000 0.225 0.000 0.818 384 A HN 0.610 nan 8.150 nan 0.000 0.445 385 A N -0.055 122.701 122.820 -0.107 0.000 1.972 385 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 385 A C 1.976 179.413 177.584 -0.244 0.000 1.169 385 A CA 1.679 53.471 52.037 -0.409 0.000 0.635 385 A CB -0.552 17.904 19.000 -0.907 0.000 0.810 385 A HN 0.595 nan 8.150 nan 0.000 0.446 386 N N -0.163 118.418 118.700 -0.199 0.000 2.250 386 N HA -0.002 4.737 4.740 -0.001 0.000 0.181 386 N C 1.707 177.096 175.510 -0.202 0.000 1.017 386 N CA 1.087 54.003 53.050 -0.223 0.000 0.866 386 N CB -0.270 38.104 38.487 -0.189 0.000 0.985 386 N HN 0.475 nan 8.380 nan 0.000 0.429 387 L N 0.995 122.162 121.223 -0.093 0.000 2.093 387 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 387 L C 2.674 179.592 176.870 0.079 0.000 1.085 387 L CA 0.742 55.562 54.840 -0.033 0.000 0.755 387 L CB -0.319 41.820 42.059 0.133 0.000 0.904 387 L HN 0.085 nan 8.230 nan 0.000 0.435 388 R N 1.122 121.697 120.500 0.125 0.000 2.094 388 R HA -0.192 4.147 4.340 -0.001 0.000 0.239 388 R C 2.330 178.643 176.300 0.022 0.000 1.137 388 R CA 1.858 58.064 56.100 0.177 0.000 0.943 388 R CB -0.393 30.039 30.300 0.220 0.000 0.850 388 R HN 0.320 nan 8.270 nan 0.000 0.433 389 R N -0.251 120.123 120.500 -0.211 0.000 2.081 389 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 389 R C 2.383 178.412 176.300 -0.451 0.000 1.131 389 R CA 1.537 57.290 56.100 -0.578 0.000 0.960 389 R CB -0.446 29.155 30.300 -1.163 0.000 0.856 389 R HN 0.307 nan 8.270 nan 0.000 0.436 390 A N 0.810 123.417 122.820 -0.354 0.000 1.883 390 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 390 A C 1.913 179.365 177.584 -0.218 0.000 1.186 390 A CA 1.387 53.237 52.037 -0.312 0.000 0.624 390 A CB -0.684 18.058 19.000 -0.430 0.000 0.822 390 A HN 0.211 nan 8.150 nan 0.000 0.444 391 F N 0.075 119.996 119.950 -0.048 0.000 2.171 391 F HA -0.113 4.413 4.527 -0.002 0.000 0.300 391 F C 2.930 178.744 175.800 0.022 0.000 1.090 391 F CA 1.353 59.348 58.000 -0.010 0.000 1.293 391 F CB -0.763 38.236 39.000 -0.003 0.000 1.013 391 F HN 0.223 nan 8.300 nan 0.000 0.486 392 S N -0.144 115.669 115.700 0.189 0.000 2.383 392 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 392 S C 2.437 177.166 174.600 0.216 0.000 1.030 392 S CA 1.433 59.737 58.200 0.173 0.000 1.002 392 S CB -0.893 62.412 63.200 0.175 0.000 0.829 392 S HN 0.450 nan 8.310 nan 0.000 0.467 393 G N 0.485 109.416 108.800 0.219 0.000 2.402 393 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.216 393 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.216 393 G C 1.462 176.552 174.900 0.316 0.000 1.162 393 G CA 0.950 46.178 45.100 0.212 0.000 0.777 393 G HN 0.461 nan 8.290 nan 0.000 0.539 394 V N 0.721 120.798 119.914 0.272 0.000 2.287 394 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 394 V C 3.021 179.293 176.094 0.297 0.000 1.053 394 V CA 1.544 64.040 62.300 0.327 0.000 1.027 394 V CB -0.575 31.376 31.823 0.213 0.000 0.646 394 V HN 0.239 nan 8.190 nan 0.000 0.447 395 V N 0.364 120.413 119.914 0.226 0.000 2.255 395 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 395 V C 2.742 178.937 176.094 0.169 0.000 1.051 395 V CA 2.314 64.712 62.300 0.162 0.000 1.018 395 V CB -1.234 30.653 31.823 0.107 0.000 0.641 395 V HN 0.575 nan 8.190 nan 0.000 0.445 396 A N 0.419 123.357 122.820 0.197 0.000 1.883 396 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 396 A C 2.418 180.136 177.584 0.223 0.000 1.186 396 A CA 2.021 54.172 52.037 0.191 0.000 0.624 396 A CB -1.325 17.794 19.000 0.198 0.000 0.822 396 A HN 0.568 nan 8.150 nan 0.000 0.444 397 G N -0.649 108.344 108.800 0.322 0.000 2.448 397 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 397 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 397 G C 1.383 176.365 174.900 0.137 0.000 1.127 397 G CA 1.193 46.413 45.100 0.199 0.000 0.766 397 G HN 0.525 nan 8.290 nan 0.000 0.552 398 N N -0.563 118.254 118.700 0.195 0.000 2.305 398 N HA -0.007 4.732 4.740 -0.001 0.000 0.179 398 N C 2.178 177.768 175.510 0.134 0.000 1.019 398 N CA 1.548 54.723 53.050 0.208 0.000 0.869 398 N CB 0.393 39.035 38.487 0.258 0.000 1.000 398 N HN 0.382 nan 8.380 nan 0.000 0.431 399 V N -3.205 116.768 119.914 0.098 0.000 3.480 399 V HA 0.403 4.522 4.120 -0.001 0.000 0.263 399 V C 0.247 176.364 176.094 0.038 0.000 1.442 399 V CA -0.132 62.198 62.300 0.050 0.000 1.053 399 V CB 0.127 31.947 31.823 -0.004 0.000 0.846 399 V HN -0.200 nan 8.190 nan 0.000 0.440 400 K N 1.475 121.908 120.400 0.056 0.000 2.249 400 K HA 0.733 5.052 4.320 -0.001 0.000 0.280 400 K C 1.331 177.960 176.600 0.047 0.000 1.033 400 K CA 0.674 56.990 56.287 0.048 0.000 0.946 400 K CB 1.425 33.962 32.500 0.062 0.000 1.005 400 K HN 0.291 nan 8.250 nan 0.000 0.469 401 A N 3.619 126.460 122.820 0.035 0.000 1.903 401 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 401 A C 1.590 179.198 177.584 0.039 0.000 1.191 401 A CA 2.026 54.082 52.037 0.031 0.000 0.638 401 A CB -0.549 18.466 19.000 0.026 0.000 0.823 401 A HN 0.875 nan 8.150 nan 0.000 0.451 402 E N -0.274 119.954 120.200 0.047 0.000 2.150 402 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 402 E C 1.974 178.628 176.600 0.090 0.000 0.985 402 E CA 1.290 57.725 56.400 0.058 0.000 0.814 402 E CB -1.091 28.640 29.700 0.051 0.000 0.752 402 E HN 0.497 nan 8.360 nan 0.000 0.466 403 G N 1.570 110.436 108.800 0.109 0.000 2.396 403 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.214 403 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.214 403 G C 1.778 176.724 174.900 0.076 0.000 1.166 403 G CA 0.474 45.678 45.100 0.174 0.000 0.793 403 G HN 0.198 nan 8.290 nan 0.000 0.533 404 I N 0.003 120.601 120.570 0.046 0.000 2.286 404 I HA -0.113 4.057 4.170 -0.001 0.000 0.248 404 I C 2.857 178.963 176.117 -0.018 0.000 1.115 404 I CA 0.748 62.048 61.300 0.000 0.000 1.392 404 I CB -0.106 37.902 38.000 0.014 0.000 1.065 404 I HN 0.057 nan 8.210 nan 0.000 0.418 405 R N 0.676 121.181 120.500 0.008 0.000 2.073 405 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 405 R C 2.133 178.431 176.300 -0.003 0.000 1.120 405 R CA 1.133 57.231 56.100 -0.004 0.000 0.967 405 R CB -0.034 30.272 30.300 0.011 0.000 0.862 405 R HN 0.284 nan 8.270 nan 0.000 0.436 406 E N 0.850 121.088 120.200 0.065 0.000 2.070 406 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 406 E C 1.979 178.651 176.600 0.119 0.000 1.004 406 E CA 1.023 57.526 56.400 0.171 0.000 0.805 406 E CB -0.243 29.674 29.700 0.363 0.000 0.744 406 E HN 0.322 nan 8.360 nan 0.000 0.451 407 I N 1.191 121.721 120.570 -0.066 0.000 2.394 407 I HA -0.184 3.985 4.170 -0.001 0.000 0.251 407 I C 2.072 178.140 176.117 -0.083 0.000 1.136 407 I CA 1.030 62.250 61.300 -0.133 0.000 1.425 407 I CB -0.998 36.838 38.000 -0.273 0.000 1.079 407 I HN 0.168 nan 8.210 nan 0.000 0.425 408 E N 0.677 120.825 120.200 -0.086 0.000 2.072 408 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 408 E C 2.345 178.862 176.600 -0.138 0.000 0.985 408 E CA 0.919 57.261 56.400 -0.095 0.000 0.801 408 E CB -0.060 29.594 29.700 -0.077 0.000 0.750 408 E HN 0.463 nan 8.360 nan 0.000 0.452 409 R N -0.359 120.009 120.500 -0.219 0.000 2.090 409 R HA -0.052 4.287 4.340 -0.001 0.000 0.228 409 R C 1.022 177.012 176.300 -0.516 0.000 1.110 409 R CA 1.226 57.058 56.100 -0.446 0.000 0.973 409 R CB 0.000 29.866 30.300 -0.724 0.000 0.869 409 R HN 0.353 nan 8.270 nan 0.000 0.440 410 H N -1.663 117.334 119.070 -0.120 0.000 3.398 410 H HA 0.278 4.833 4.556 -0.002 0.000 0.260 410 H C 0.487 175.705 175.328 -0.182 0.000 1.189 410 H CA -0.123 55.775 56.048 -0.250 0.000 1.145 410 H CB 1.540 30.930 29.762 -0.620 0.000 1.599 410 H HN 0.373 nan 8.280 nan 0.000 0.615 411 G N 1.472 110.283 108.800 0.019 0.000 2.681 411 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 411 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 411 G C -2.656 172.329 174.900 0.142 0.000 1.353 411 G CA -1.000 44.122 45.100 0.036 0.000 0.872 411 G HN 0.085 nan 8.290 nan 0.000 0.557 412 P HA 0.451 nan 4.420 nan 0.000 0.272 412 P C 0.040 177.415 177.300 0.125 0.000 1.223 412 P CA -0.245 62.848 63.100 -0.011 0.000 0.784 412 P CB 0.220 31.900 31.700 -0.034 0.000 0.923 413 F N 0.735 120.686 119.950 0.002 0.000 2.538 413 F HA 0.073 4.599 4.527 -0.001 0.000 0.371 413 F C 1.584 177.420 175.800 0.061 0.000 1.087 413 F CA 0.166 58.100 58.000 -0.110 0.000 1.250 413 F CB 0.423 39.364 39.000 -0.098 0.000 1.110 413 F HN 0.249 nan 8.300 nan 0.000 0.570 417 G N 0.320 109.041 108.800 -0.133 0.000 2.335 417 G HA2 0.213 4.172 3.960 -0.001 0.000 0.291 417 G HA3 0.213 4.172 3.960 -0.001 0.000 0.291 417 G C -1.579 173.243 174.900 -0.131 0.000 1.261 417 G CA -0.380 44.492 45.100 -0.381 0.000 0.871 417 G HN 0.804 nan 8.290 nan 0.000 0.491 418 D N 0.403 120.743 120.400 -0.100 0.000 2.531 418 D HA 0.322 4.961 4.640 -0.001 0.000 0.239 418 D C -0.897 175.404 176.300 0.002 0.000 1.144 418 D CA -0.643 53.367 54.000 0.017 0.000 0.869 418 D CB 1.380 42.189 40.800 0.015 0.000 1.160 418 D HN 0.008 nan 8.370 nan 0.000 0.484 419 P HA -0.155 nan 4.420 nan 0.000 0.218 419 P C 1.317 178.624 177.300 0.011 0.000 1.148 419 P CA 0.511 63.622 63.100 0.019 0.000 0.822 419 P CB 0.210 31.925 31.700 0.026 0.000 0.784 420 V N -0.525 119.393 119.914 0.006 0.000 2.307 420 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 420 V C 1.702 177.794 176.094 -0.003 0.000 1.045 420 V CA 0.826 63.127 62.300 0.002 0.000 1.024 420 V CB -1.101 30.719 31.823 -0.004 0.000 0.651 420 V HN 0.089 nan 8.190 nan 0.000 0.449 427 Q N 0.602 120.364 119.800 -0.063 0.000 2.083 427 Q HA 0.068 4.408 4.340 -0.001 0.000 0.198 427 Q C 1.960 177.840 176.000 -0.201 0.000 0.969 427 Q CA 1.372 57.125 55.803 -0.084 0.000 0.838 427 Q CB -0.299 28.410 28.738 -0.048 0.000 0.900 427 Q HN 0.399 nan 8.270 nan 0.000 0.436 428 L N -0.130 120.897 121.223 -0.327 0.000 1.989 428 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 428 L C 2.035 178.371 176.870 -0.890 0.000 1.071 428 L CA 1.810 56.253 54.840 -0.662 0.000 0.749 428 L CB -0.772 40.764 42.059 -0.872 0.000 0.890 428 L HN 0.382 nan 8.230 nan 0.000 0.431 429 L N -0.497 120.359 121.223 -0.612 0.000 2.042 429 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 429 L C 2.317 179.126 176.870 -0.102 0.000 1.076 429 L CA 1.288 55.887 54.840 -0.402 0.000 0.749 429 L CB -0.903 40.943 42.059 -0.355 0.000 0.893 429 L HN 0.376 nan 8.230 nan 0.000 0.432 430 N N 0.066 118.738 118.700 -0.045 0.000 2.149 430 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 430 N C 1.435 176.950 175.510 0.008 0.000 1.019 430 N CA 1.367 54.442 53.050 0.042 0.000 0.857 430 N CB -0.424 38.084 38.487 0.035 0.000 0.997 430 N HN 0.339 nan 8.380 nan 0.000 0.426 431 D N 0.276 120.622 120.400 -0.090 0.000 2.117 431 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 431 D C 1.750 178.114 176.300 0.108 0.000 0.987 431 D CA 0.622 54.602 54.000 -0.035 0.000 0.829 431 D CB -0.388 40.343 40.800 -0.115 0.000 0.961 431 D HN 0.161 nan 8.370 nan 0.000 0.460 432 F N 0.947 120.879 119.950 -0.030 0.000 2.161 432 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 432 F C 2.517 178.280 175.800 -0.063 0.000 1.089 432 F CA 0.192 58.163 58.000 -0.049 0.000 1.282 432 F CB -1.168 37.788 39.000 -0.073 0.000 1.010 432 F HN -0.135 nan 8.300 nan 0.000 0.485 433 V N -0.071 119.941 119.914 0.163 0.000 2.283 433 V HA -0.220 3.899 4.120 -0.001 0.000 0.243 433 V C 2.655 178.794 176.094 0.076 0.000 1.039 433 V CA 1.618 63.972 62.300 0.090 0.000 1.016 433 V CB -1.408 30.523 31.823 0.180 0.000 0.650 433 V HN 0.312 nan 8.190 nan 0.000 0.449 434 A N -0.570 122.297 122.820 0.078 0.000 1.978 434 A HA -0.282 4.037 4.320 -0.001 0.000 0.220 434 A C 2.006 179.614 177.584 0.040 0.000 1.170 434 A CA 1.824 53.894 52.037 0.054 0.000 0.636 434 A CB -0.474 18.554 19.000 0.046 0.000 0.810 434 A HN 0.679 nan 8.150 nan 0.000 0.448 435 Q N -0.922 118.909 119.800 0.051 0.000 2.322 435 Q HA 0.114 4.453 4.340 -0.001 0.000 0.203 435 Q C -0.470 175.517 176.000 -0.023 0.000 0.923 435 Q CA 0.098 55.914 55.803 0.023 0.000 0.949 435 Q CB -0.175 28.598 28.738 0.057 0.000 1.039 435 Q HN 0.789 nan 8.270 nan 0.000 0.496 436 N N 0.990 119.677 118.700 -0.021 0.000 2.721 436 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 436 N C -0.814 174.621 175.510 -0.125 0.000 1.072 436 N CA 0.327 53.341 53.050 -0.059 0.000 0.710 436 N CB -0.566 37.888 38.487 -0.054 0.000 0.993 436 N HN 0.274 nan 8.380 nan 0.000 0.547 440 L N 3.802 125.042 121.223 0.028 0.000 2.529 440 L HA 0.077 4.416 4.340 -0.001 0.000 0.287 440 L C -1.808 175.061 176.870 -0.003 0.000 1.241 440 L CA -1.231 53.604 54.840 -0.009 0.000 0.857 440 L CB -0.275 41.809 42.059 0.042 0.000 1.113 440 L HN 0.388 nan 8.230 nan 0.000 0.504 441 P HA 0.081 nan 4.420 nan 0.000 0.265 441 P C 0.377 177.674 177.300 -0.004 0.000 1.187 441 P CA 0.366 63.456 63.100 -0.016 0.000 0.766 441 P CB 0.538 32.218 31.700 -0.032 0.000 0.820 442 G N 0.867 109.668 108.800 0.002 0.000 2.270 442 G HA2 0.064 4.023 3.960 -0.001 0.000 0.224 442 G HA3 0.064 4.023 3.960 -0.001 0.000 0.224 442 G C 0.329 175.234 174.900 0.010 0.000 1.079 442 G CA -0.308 44.793 45.100 0.002 0.000 0.807 442 G HN 0.886 nan 8.290 nan 0.000 0.492 443 G N -0.615 108.197 108.800 0.021 0.000 3.247 443 G HA2 0.809 4.768 3.960 -0.001 0.000 0.163 443 G HA3 0.809 4.768 3.960 -0.001 0.000 0.163 443 G C 0.358 175.269 174.900 0.019 0.000 1.206 443 G CA 0.504 45.617 45.100 0.023 0.000 0.918 443 G HN 0.989 nan 8.290 nan 0.000 0.625 444 S N -0.405 115.307 115.700 0.021 0.000 2.730 444 S HA 0.654 5.123 4.470 -0.001 0.000 0.284 444 S C 0.541 175.161 174.600 0.033 0.000 1.153 444 S CA -0.023 58.185 58.200 0.015 0.000 0.995 444 S CB 1.354 64.553 63.200 -0.001 0.000 1.058 444 S HN 1.098 nan 8.310 nan 0.000 0.552 445 A N 0.647 123.484 122.820 0.028 0.000 2.613 445 A HA 0.088 4.407 4.320 -0.001 0.000 0.230 445 A C -0.275 177.348 177.584 0.064 0.000 1.051 445 A CA 0.187 52.254 52.037 0.050 0.000 0.754 445 A CB -0.621 18.395 19.000 0.027 0.000 0.979 445 A HN 0.747 nan 8.150 nan 0.000 0.510 446 Y N 1.812 122.118 120.300 0.011 0.000 2.465 446 Y HA 0.299 4.848 4.550 -0.001 0.000 0.331 446 Y C 0.567 176.466 175.900 -0.002 0.000 1.102 446 Y CA 0.212 58.323 58.100 0.018 0.000 1.358 446 Y CB 0.522 39.009 38.460 0.045 0.000 1.213 446 Y HN 0.703 nan 8.280 nan 0.000 0.525 447 E N 7.691 127.410 120.200 -0.801 0.000 2.133 447 E HA 0.335 4.684 4.350 -0.001 0.000 0.274 447 E C -2.787 173.168 176.600 -1.075 0.000 0.930 447 E CA -2.378 53.604 56.400 -0.698 0.000 0.770 447 E CB 0.981 30.453 29.700 -0.380 0.000 1.104 447 E HN 0.474 nan 8.360 nan 0.000 0.403 448 P HA -0.063 nan 4.420 nan 0.000 0.268 448 P C 0.439 177.414 177.300 -0.541 0.000 1.205 448 P CA -0.332 62.393 63.100 -0.625 0.000 0.771 448 P CB 0.418 31.657 31.700 -0.770 0.000 0.858 449 C N 1.461 120.598 119.300 -0.271 0.000 2.688 449 C HA 0.452 4.912 4.460 -0.001 0.000 0.297 449 C C -0.058 174.919 174.990 -0.022 0.000 1.308 449 C CA -0.636 58.309 59.018 -0.122 0.000 1.726 449 C CB -2.126 25.633 27.740 0.031 0.000 1.982 449 C HN 0.552 nan 8.230 nan 0.000 0.604 450 Y N -2.019 118.326 120.300 0.074 0.000 2.588 450 Y HA 0.783 5.333 4.550 -0.001 0.000 0.343 450 Y C -0.786 175.164 175.900 0.084 0.000 1.065 450 Y CA -1.500 56.670 58.100 0.117 0.000 1.038 450 Y CB 1.017 39.562 38.460 0.142 0.000 1.297 450 Y HN 0.025 nan 8.280 nan 0.000 0.467 451 K N 2.724 123.261 120.400 0.229 0.000 2.553 451 K HA 0.511 4.830 4.320 -0.001 0.000 0.250 451 K C -2.056 174.650 176.600 0.177 0.000 0.953 451 K CA -0.544 55.827 56.287 0.139 0.000 0.800 451 K CB 1.910 34.459 32.500 0.082 0.000 1.243 451 K HN 0.909 nan 8.250 nan 0.000 0.435 452 I N 4.970 125.635 120.570 0.158 0.000 2.342 452 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 452 I C 0.057 176.229 176.117 0.091 0.000 1.010 452 I CA -0.711 60.657 61.300 0.114 0.000 1.308 452 I CB 1.479 39.533 38.000 0.090 0.000 1.400 452 I HN 0.337 nan 8.210 nan 0.000 0.488 453 V N 2.089 122.061 119.914 0.097 0.000 3.001 453 V HA 0.674 4.794 4.120 -0.001 0.000 0.314 453 V C 0.021 176.165 176.094 0.084 0.000 1.099 453 V CA -0.688 61.660 62.300 0.080 0.000 0.989 453 V CB 1.686 33.553 31.823 0.075 0.000 1.040 453 V HN 0.745 nan 8.190 nan 0.000 0.434 454 T N 0.431 115.013 114.554 0.047 0.000 2.897 454 T HA 0.464 4.814 4.350 -0.001 0.000 0.294 454 T C -0.001 174.691 174.700 -0.014 0.000 1.004 454 T CA -0.437 61.683 62.100 0.033 0.000 1.106 454 T CB 0.641 69.518 68.868 0.015 0.000 0.949 454 T HN 1.068 nan 8.240 nan 0.000 0.520 455 E N 1.803 121.985 120.200 -0.030 0.000 2.344 455 E HA 0.428 4.777 4.350 -0.001 0.000 0.270 455 E C 0.676 177.184 176.600 -0.153 0.000 1.021 455 E CA -1.046 55.238 56.400 -0.192 0.000 0.887 455 E CB 0.320 29.925 29.700 -0.158 0.000 0.997 455 E HN 0.792 nan 8.360 nan 0.000 0.429 460 H N 0.316 119.275 119.070 -0.185 0.000 2.544 460 H HA 0.251 4.807 4.556 -0.001 0.000 0.365 460 H C 1.065 176.143 175.328 -0.417 0.000 1.268 460 H CA -0.398 55.422 56.048 -0.380 0.000 1.400 460 H CB 0.942 30.439 29.762 -0.442 0.000 1.538 460 H HN 0.535 nan 8.280 nan 0.000 0.597 461 H N 0.058 119.123 119.070 -0.010 0.000 2.357 461 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 461 H C 0.886 176.216 175.328 0.004 0.000 1.082 461 H CA 1.366 57.416 56.048 0.004 0.000 1.342 461 H CB -0.294 29.492 29.762 0.041 0.000 1.389 461 H HN 0.792 nan 8.280 nan 0.000 0.511 462 H N 0.000 119.193 119.070 0.206 0.000 2.539 462 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 462 H CA 0.000 56.115 56.048 0.111 0.000 1.023 462 H CB 0.000 29.776 29.762 0.023 0.000 1.292 462 H HN 0.000 nan 8.280 nan 0.000 0.496