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 2pmb_1_B DATA FIRST_RESID 5 DATA SEQUENCE SLIIQVSPXX SXDLLSQLEV ERLKKTXSSD LYQLYRNCSL AVLNSXXXTD DATA SEQUENCE NSKELLDKYK NFDITVXRRE RGIKLELANP PEHAFVDGQI IKGIQEHLFS DATA SEQUENCE VLRDIVYVNX HLXXXXXXXX XNATHITNLV 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 IV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.613 174.600 0.021 0.000 1.055 5 S CA 0.000 58.212 58.200 0.020 0.000 1.107 5 S CB 0.000 63.209 63.200 0.015 0.000 0.593 6 L N 3.195 124.435 121.223 0.028 0.000 2.530 6 L HA 0.445 4.792 4.340 0.011 0.000 0.273 6 L C -1.026 175.870 176.870 0.044 0.000 1.141 6 L CA 0.489 55.346 54.840 0.027 0.000 0.905 6 L CB -0.283 41.786 42.059 0.016 0.000 1.202 6 L HN 0.541 nan 8.230 nan 0.000 0.473 7 I N 6.522 127.116 120.570 0.040 0.000 2.315 7 I HA 0.318 4.494 4.170 0.011 0.000 0.291 7 I C -0.338 175.823 176.117 0.074 0.000 1.006 7 I CA 0.048 61.377 61.300 0.049 0.000 1.265 7 I CB 1.000 39.019 38.000 0.032 0.000 1.387 7 I HN 0.374 nan 8.210 nan 0.000 0.475 8 I N 6.339 126.973 120.570 0.106 0.000 2.406 8 I HA 0.345 4.521 4.170 0.011 0.000 0.290 8 I C -0.075 176.104 176.117 0.103 0.000 0.999 8 I CA -0.615 60.769 61.300 0.140 0.000 1.124 8 I CB 1.356 39.511 38.000 0.259 0.000 1.289 8 I HN 0.534 nan 8.210 nan 0.000 0.441 9 Q N 4.201 124.054 119.800 0.089 0.000 2.256 9 Q HA 0.483 4.829 4.340 0.011 0.000 0.254 9 Q C -1.090 174.957 176.000 0.079 0.000 0.916 9 Q CA -0.475 55.373 55.803 0.076 0.000 0.932 9 Q CB 2.423 31.202 28.738 0.067 0.000 1.207 9 Q HN 0.429 nan 8.270 nan 0.000 0.426 10 V N 2.862 122.826 119.914 0.083 0.000 2.357 10 V HA 0.238 4.365 4.120 0.011 0.000 0.284 10 V C -0.107 176.107 176.094 0.201 0.000 1.018 10 V CA -0.452 61.913 62.300 0.109 0.000 0.841 10 V CB 1.690 33.541 31.823 0.046 0.000 0.991 10 V HN 0.748 nan 8.190 nan 0.000 0.437 11 S N 7.098 122.904 115.700 0.178 0.000 2.617 11 S HA 0.447 4.923 4.470 0.011 0.000 0.269 11 S C -1.955 172.746 174.600 0.168 0.000 1.292 11 S CA -0.695 57.595 58.200 0.151 0.000 1.010 11 S CB 1.064 64.307 63.200 0.071 0.000 0.944 11 S HN 0.700 nan 8.310 nan 0.000 0.536 18 L N 0.894 122.112 121.223 -0.009 0.000 2.461 18 L HA 0.328 4.674 4.340 0.011 0.000 0.272 18 L C 0.052 176.931 176.870 0.016 0.000 1.197 18 L CA 0.046 54.887 54.840 0.003 0.000 0.836 18 L CB 0.165 42.224 42.059 0.000 0.000 1.105 18 L HN 0.140 nan 8.230 nan 0.000 0.477 19 L N 1.261 122.496 121.223 0.021 0.000 2.341 19 L HA 0.465 4.811 4.340 0.011 0.000 0.267 19 L C 0.241 177.119 176.870 0.015 0.000 1.009 19 L CA -0.651 54.202 54.840 0.022 0.000 0.819 19 L CB 2.179 44.254 42.059 0.027 0.000 1.323 19 L HN 0.708 nan 8.230 nan 0.000 0.425 20 S N -0.157 115.550 115.700 0.011 0.000 2.645 20 S HA 0.106 4.582 4.470 0.011 0.000 0.266 20 S C 0.561 175.161 174.600 0.001 0.000 1.258 20 S CA -0.377 57.825 58.200 0.005 0.000 0.990 20 S CB 1.517 64.718 63.200 0.002 0.000 0.967 20 S HN 0.642 nan 8.310 nan 0.000 0.556 21 Q N -0.090 119.709 119.800 -0.001 0.000 2.124 21 Q HA -0.077 4.270 4.340 0.011 0.000 0.202 21 Q C 1.827 177.822 176.000 -0.008 0.000 0.977 21 Q CA 1.830 57.630 55.803 -0.004 0.000 0.850 21 Q CB -0.853 27.883 28.738 -0.005 0.000 0.901 21 Q HN 0.790 nan 8.270 nan 0.000 0.429 22 L N 0.383 121.600 121.223 -0.010 0.000 2.083 22 L HA -0.130 4.216 4.340 0.011 0.000 0.209 22 L C 1.671 178.532 176.870 -0.016 0.000 1.083 22 L CA 1.966 56.797 54.840 -0.014 0.000 0.752 22 L CB -0.367 41.682 42.059 -0.017 0.000 0.899 22 L HN 0.224 nan 8.230 nan 0.000 0.433 23 E N -1.164 119.028 120.200 -0.012 0.000 2.208 23 E HA -0.131 4.225 4.350 0.011 0.000 0.193 23 E C 2.086 178.671 176.600 -0.025 0.000 0.988 23 E CA 1.102 57.494 56.400 -0.013 0.000 0.828 23 E CB 0.085 29.786 29.700 0.001 0.000 0.763 23 E HN 0.426 nan 8.360 nan 0.000 0.478 24 V N 1.413 121.314 119.914 -0.023 0.000 2.795 24 V HA -0.152 3.974 4.120 0.011 0.000 0.243 24 V C 2.107 178.185 176.094 -0.027 0.000 1.069 24 V CA 1.436 63.717 62.300 -0.031 0.000 1.089 24 V CB -0.110 31.704 31.823 -0.015 0.000 0.756 24 V HN 0.316 nan 8.190 nan 0.000 0.471 25 E N 1.033 121.222 120.200 -0.018 0.000 2.187 25 E HA -0.309 4.048 4.350 0.011 0.000 0.199 25 E C 2.046 178.640 176.600 -0.010 0.000 1.004 25 E CA 1.749 58.140 56.400 -0.015 0.000 0.813 25 E CB -0.404 29.288 29.700 -0.013 0.000 0.736 25 E HN 0.562 nan 8.360 nan 0.000 0.468 26 R N 0.717 121.211 120.500 -0.009 0.000 2.148 26 R HA 0.018 4.364 4.340 0.011 0.000 0.223 26 R C 1.373 177.692 176.300 0.033 0.000 1.088 26 R CA 0.971 57.074 56.100 0.006 0.000 0.985 26 R CB -0.120 30.179 30.300 -0.001 0.000 0.880 26 R HN 0.288 nan 8.270 nan 0.000 0.451 27 L N 0.274 121.507 121.223 0.018 0.000 2.848 27 L HA 0.359 4.705 4.340 0.011 0.000 0.240 27 L C 0.100 177.057 176.870 0.145 0.000 1.232 27 L CA 0.056 54.956 54.840 0.100 0.000 1.031 27 L CB -1.095 40.923 42.059 -0.068 0.000 1.338 27 L HN -0.046 nan 8.230 nan 0.000 0.509 28 K N 2.108 122.523 120.400 0.025 0.000 2.270 28 K HA 0.091 4.418 4.320 0.011 0.000 0.276 28 K C 0.299 176.755 176.600 -0.240 0.000 1.023 28 K CA -0.293 55.946 56.287 -0.081 0.000 0.955 28 K CB 1.076 33.535 32.500 -0.068 0.000 0.975 28 K HN 0.056 nan 8.250 nan 0.000 0.471 29 K N 3.425 123.491 120.400 -0.557 0.000 2.315 29 K HA -0.022 4.305 4.320 0.011 0.000 0.281 29 K C -0.489 175.930 176.600 -0.300 0.000 1.086 29 K CA 0.298 56.132 56.287 -0.755 0.000 1.042 29 K CB -0.065 31.896 32.500 -0.898 0.000 0.949 29 K HN 0.716 nan 8.250 nan 0.000 0.450 33 S N 1.286 117.030 115.700 0.072 0.000 2.377 33 S HA -0.038 4.438 4.470 0.011 0.000 0.223 33 S C 1.273 175.946 174.600 0.123 0.000 1.030 33 S CA 1.681 59.936 58.200 0.091 0.000 0.970 33 S CB -0.348 62.886 63.200 0.057 0.000 0.830 33 S HN 0.424 nan 8.310 nan 0.000 0.473 34 D N 0.833 121.287 120.400 0.091 0.000 2.144 34 D HA -0.024 4.623 4.640 0.011 0.000 0.200 34 D C 1.778 178.135 176.300 0.095 0.000 0.978 34 D CA 0.500 54.550 54.000 0.083 0.000 0.833 34 D CB -0.236 40.599 40.800 0.058 0.000 0.961 34 D HN 0.271 nan 8.370 nan 0.000 0.470 35 L N -0.350 120.936 121.223 0.104 0.000 2.093 35 L HA -0.114 4.233 4.340 0.011 0.000 0.208 35 L C 2.033 178.997 176.870 0.157 0.000 1.085 35 L CA 1.492 56.396 54.840 0.107 0.000 0.755 35 L CB -0.835 41.274 42.059 0.083 0.000 0.904 35 L HN 0.135 nan 8.230 nan 0.000 0.435 36 Y N -0.496 119.858 120.300 0.091 0.000 2.145 36 Y HA -0.277 4.279 4.550 0.010 0.000 0.286 36 Y C 2.512 178.498 175.900 0.143 0.000 1.145 36 Y CA 1.887 60.070 58.100 0.139 0.000 1.148 36 Y CB -0.053 38.462 38.460 0.093 0.000 0.981 36 Y HN 0.250 nan 8.280 nan 0.000 0.507 37 Q N 0.353 120.160 119.800 0.010 0.000 2.124 37 Q HA -0.197 4.149 4.340 0.011 0.000 0.202 37 Q C 2.422 178.367 176.000 -0.092 0.000 0.977 37 Q CA 1.690 57.446 55.803 -0.079 0.000 0.850 37 Q CB -0.667 28.108 28.738 0.061 0.000 0.901 37 Q HN 0.635 nan 8.270 nan 0.000 0.429 38 L N -0.169 121.044 121.223 -0.017 0.000 2.017 38 L HA -0.226 4.121 4.340 0.011 0.000 0.208 38 L C 2.454 179.320 176.870 -0.006 0.000 1.073 38 L CA 1.557 56.398 54.840 0.002 0.000 0.745 38 L CB -0.474 41.610 42.059 0.042 0.000 0.894 38 L HN 0.149 nan 8.230 nan 0.000 0.432 39 Y N 0.432 120.657 120.300 -0.126 0.000 2.181 39 Y HA -0.266 4.291 4.550 0.011 0.000 0.288 39 Y C 2.814 178.608 175.900 -0.177 0.000 1.146 39 Y CA 2.004 60.026 58.100 -0.129 0.000 1.164 39 Y CB -0.396 38.007 38.460 -0.095 0.000 0.982 39 Y HN 0.150 nan 8.280 nan 0.000 0.515 40 R N 0.233 120.405 120.500 -0.546 0.000 2.083 40 R HA -0.200 4.147 4.340 0.011 0.000 0.237 40 R C 1.738 177.921 176.300 -0.195 0.000 1.137 40 R CA 1.947 57.754 56.100 -0.490 0.000 0.951 40 R CB -0.331 29.597 30.300 -0.619 0.000 0.851 40 R HN 0.378 nan 8.270 nan 0.000 0.434 41 N N 0.138 118.742 118.700 -0.161 0.000 2.188 41 N HA -0.117 4.629 4.740 0.011 0.000 0.184 41 N C 1.778 177.216 175.510 -0.120 0.000 1.018 41 N CA 1.222 54.216 53.050 -0.094 0.000 0.858 41 N CB -0.589 37.865 38.487 -0.055 0.000 0.989 41 N HN 0.266 nan 8.380 nan 0.000 0.426 42 C N 0.034 119.253 119.300 -0.135 0.000 2.440 42 C HA 0.055 4.522 4.460 0.011 0.000 0.278 42 C C 2.775 177.663 174.990 -0.170 0.000 1.295 42 C CA 0.560 59.505 59.018 -0.121 0.000 1.738 42 C CB -0.937 26.762 27.740 -0.069 0.000 1.987 42 C HN 0.411 nan 8.230 nan 0.000 0.492 43 S N 0.812 116.358 115.700 -0.256 0.000 2.406 43 S HA -0.099 4.377 4.470 0.011 0.000 0.228 43 S C 1.679 176.109 174.600 -0.283 0.000 1.020 43 S CA 0.804 58.852 58.200 -0.253 0.000 0.965 43 S CB -0.364 62.635 63.200 -0.336 0.000 0.798 43 S HN 0.512 nan 8.310 nan 0.000 0.488 44 L N 2.255 123.275 121.223 -0.338 0.000 2.017 44 L HA 0.031 4.378 4.340 0.011 0.000 0.208 44 L C 2.400 179.017 176.870 -0.421 0.000 1.073 44 L CA 1.830 56.301 54.840 -0.614 0.000 0.745 44 L CB -1.157 40.607 42.059 -0.491 0.000 0.894 44 L HN 0.244 nan 8.230 nan 0.000 0.432 45 A N -1.171 121.501 122.820 -0.247 0.000 1.883 45 A HA -0.188 4.138 4.320 0.011 0.000 0.217 45 A C 2.326 179.819 177.584 -0.150 0.000 1.186 45 A CA 2.114 54.053 52.037 -0.162 0.000 0.624 45 A CB -1.216 17.720 19.000 -0.106 0.000 0.822 45 A HN 0.302 nan 8.150 nan 0.000 0.444 46 V N -0.076 119.747 119.914 -0.152 0.000 2.332 46 V HA -0.234 3.892 4.120 0.011 0.000 0.248 46 V C 2.341 178.358 176.094 -0.128 0.000 1.055 46 V CA 1.975 64.217 62.300 -0.097 0.000 1.038 46 V CB -0.594 31.185 31.823 -0.073 0.000 0.651 46 V HN 0.580 nan 8.190 nan 0.000 0.450 47 L N -0.150 120.919 121.223 -0.255 0.000 2.610 47 L HA 0.036 4.383 4.340 0.011 0.000 0.232 47 L C 1.002 177.637 176.870 -0.392 0.000 1.149 47 L CA 0.672 55.312 54.840 -0.333 0.000 0.872 47 L CB -0.378 41.410 42.059 -0.451 0.000 0.992 47 L HN 0.297 nan 8.230 nan 0.000 0.447 48 N N -0.922 117.615 118.700 -0.270 0.000 2.660 48 N HA 0.142 4.888 4.740 0.011 0.000 0.316 48 N C -0.241 175.323 175.510 0.090 0.000 1.774 48 N CA -0.082 52.886 53.050 -0.135 0.000 0.946 48 N CB 0.531 38.928 38.487 -0.152 0.000 1.322 48 N HN -0.064 nan 8.380 nan 0.000 0.492 54 D N 1.234 121.646 120.400 0.020 0.000 2.812 54 D HA 0.279 4.925 4.640 0.011 0.000 0.318 54 D C -0.949 175.369 176.300 0.030 0.000 1.234 54 D CA -0.479 53.539 54.000 0.030 0.000 0.989 54 D CB 0.516 41.332 40.800 0.027 0.000 1.442 54 D HN 0.312 nan 8.370 nan 0.000 0.537 55 N N -0.637 118.083 118.700 0.033 0.000 2.238 55 N HA 0.058 4.804 4.740 0.011 0.000 0.235 55 N C -0.113 175.393 175.510 -0.007 0.000 1.209 55 N CA -0.371 52.673 53.050 -0.009 0.000 0.879 55 N CB 0.723 39.197 38.487 -0.021 0.000 1.136 55 N HN 0.230 nan 8.380 nan 0.000 0.517 56 S N 0.759 116.469 115.700 0.018 0.000 2.632 56 S HA 0.309 4.786 4.470 0.011 0.000 0.267 56 S C 0.537 175.146 174.600 0.015 0.000 1.193 56 S CA -0.194 58.019 58.200 0.022 0.000 1.003 56 S CB 0.892 64.109 63.200 0.028 0.000 1.073 56 S HN 0.223 nan 8.310 nan 0.000 0.553 57 K N 0.707 121.118 120.400 0.020 0.000 2.792 57 K HA 0.229 4.555 4.320 0.011 0.000 0.207 57 K C -0.322 176.293 176.600 0.025 0.000 1.103 57 K CA 0.023 56.322 56.287 0.021 0.000 1.048 57 K CB 0.387 32.897 32.500 0.018 0.000 0.777 57 K HN 0.530 nan 8.250 nan 0.000 0.468 58 E N 0.829 121.044 120.200 0.024 0.000 2.335 58 E HA 0.028 4.385 4.350 0.011 0.000 0.191 58 E C 0.667 177.286 176.600 0.032 0.000 1.077 58 E CA 0.022 56.436 56.400 0.022 0.000 1.010 58 E CB 0.279 29.986 29.700 0.012 0.000 1.141 58 E HN 0.170 nan 8.360 nan 0.000 0.452 59 L N -0.253 121.001 121.223 0.052 0.000 2.270 59 L HA -0.055 4.291 4.340 0.011 0.000 0.210 59 L C 1.888 178.848 176.870 0.150 0.000 1.104 59 L CA 0.933 55.831 54.840 0.098 0.000 0.804 59 L CB 0.042 42.157 42.059 0.094 0.000 0.937 59 L HN 0.227 nan 8.230 nan 0.000 0.450 60 L N -1.091 120.192 121.223 0.100 0.000 2.313 60 L HA -0.079 4.267 4.340 0.011 0.000 0.214 60 L C 1.584 178.514 176.870 0.099 0.000 1.119 60 L CA 0.399 55.307 54.840 0.113 0.000 0.809 60 L CB -0.539 41.563 42.059 0.072 0.000 0.933 60 L HN 0.182 nan 8.230 nan 0.000 0.449 61 D N 0.380 120.811 120.400 0.052 0.000 2.234 61 D HA -0.128 4.518 4.640 0.011 0.000 0.205 61 D C 2.091 178.372 176.300 -0.033 0.000 0.962 61 D CA 0.891 54.901 54.000 0.017 0.000 0.855 61 D CB 0.115 40.917 40.800 0.004 0.000 0.951 61 D HN 0.203 nan 8.370 nan 0.000 0.500 62 K N -0.526 119.816 120.400 -0.097 0.000 2.217 62 K HA -0.070 4.256 4.320 0.011 0.000 0.202 62 K C 0.090 176.415 176.600 -0.457 0.000 1.051 62 K CA 0.720 56.810 56.287 -0.328 0.000 0.952 62 K CB 0.173 32.368 32.500 -0.509 0.000 0.736 62 K HN 0.121 nan 8.250 nan 0.000 0.453 63 Y N 0.089 120.409 120.300 0.033 0.000 2.617 63 Y HA 0.258 4.815 4.550 0.011 0.000 0.328 63 Y C 0.524 176.486 175.900 0.103 0.000 0.946 63 Y CA -0.618 57.516 58.100 0.057 0.000 1.241 63 Y CB 0.749 39.209 38.460 0.000 0.000 1.226 63 Y HN -0.165 nan 8.280 nan 0.000 0.582 64 K N 0.701 121.197 120.400 0.160 0.000 2.283 64 K HA -0.115 4.212 4.320 0.011 0.000 0.202 64 K C 1.167 177.857 176.600 0.150 0.000 1.048 64 K CA 1.257 57.626 56.287 0.137 0.000 0.948 64 K CB 0.128 32.673 32.500 0.075 0.000 0.742 64 K HN 0.491 nan 8.250 nan 0.000 0.458 65 N N 0.093 118.890 118.700 0.162 0.000 2.336 65 N HA -0.087 4.660 4.740 0.011 0.000 0.189 65 N C 0.091 175.706 175.510 0.176 0.000 1.113 65 N CA -0.177 52.956 53.050 0.138 0.000 0.858 65 N CB -0.379 38.170 38.487 0.102 0.000 0.970 65 N HN -0.017 nan 8.380 nan 0.000 0.471 66 F N 1.829 121.838 119.950 0.099 0.000 2.484 66 F HA 0.332 4.865 4.527 0.010 0.000 0.360 66 F C -0.256 175.585 175.800 0.068 0.000 1.101 66 F CA -0.220 57.824 58.000 0.073 0.000 1.251 66 F CB 0.496 39.526 39.000 0.050 0.000 1.132 66 F HN -0.060 nan 8.300 nan 0.000 0.570 67 D N 5.307 125.187 120.400 -0.866 0.000 2.583 67 D HA 0.427 5.074 4.640 0.011 0.000 0.248 67 D C -1.343 174.433 176.300 -0.873 0.000 1.209 67 D CA -0.366 53.210 54.000 -0.707 0.000 0.848 67 D CB 2.696 43.395 40.800 -0.168 0.000 1.431 67 D HN 0.598 nan 8.370 nan 0.000 0.436 68 I N 0.236 120.578 120.570 -0.380 0.000 2.533 68 I HA 0.348 4.524 4.170 0.011 0.000 0.290 68 I C -1.226 174.958 176.117 0.112 0.000 1.056 68 I CA -0.098 61.095 61.300 -0.177 0.000 1.057 68 I CB 1.885 39.772 38.000 -0.189 0.000 1.240 68 I HN 0.144 nan 8.210 nan 0.000 0.423 69 T N 6.252 120.852 114.554 0.076 0.000 2.812 69 T HA 0.483 4.839 4.350 0.011 0.000 0.282 69 T C -0.109 174.659 174.700 0.114 0.000 0.990 69 T CA -0.372 61.787 62.100 0.099 0.000 0.960 69 T CB 1.673 70.558 68.868 0.029 0.000 0.948 69 T HN 0.274 nan 8.240 nan 0.000 0.438 73 R N 1.267 121.787 120.500 0.032 0.000 3.150 73 R HA 0.234 4.580 4.340 0.011 0.000 0.236 73 R C 1.156 177.466 176.300 0.016 0.000 1.469 73 R CA -0.699 55.416 56.100 0.026 0.000 1.045 73 R CB 0.324 30.644 30.300 0.033 0.000 1.481 73 R HN 0.666 nan 8.270 nan 0.000 0.506 74 E N 1.236 121.444 120.200 0.013 0.000 2.110 74 E HA -0.161 4.196 4.350 0.011 0.000 0.193 74 E C 0.405 177.004 176.600 -0.000 0.000 0.988 74 E CA 1.362 57.766 56.400 0.006 0.000 0.804 74 E CB 0.078 29.781 29.700 0.005 0.000 0.745 74 E HN 0.345 nan 8.360 nan 0.000 0.458 75 R N 1.022 121.520 120.500 -0.002 0.000 2.609 75 R HA 0.330 4.677 4.340 0.011 0.000 0.326 75 R C 0.541 176.826 176.300 -0.025 0.000 1.090 75 R CA 0.309 56.399 56.100 -0.016 0.000 1.072 75 R CB 0.856 31.144 30.300 -0.020 0.000 1.330 75 R HN 0.345 nan 8.270 nan 0.000 0.572 76 G N 1.212 110.006 108.800 -0.010 0.000 2.445 76 G HA2 -0.211 3.756 3.960 0.011 0.000 0.212 76 G HA3 -0.211 3.756 3.960 0.011 0.000 0.212 76 G C -0.572 174.346 174.900 0.029 0.000 1.217 76 G CA -0.948 44.148 45.100 -0.006 0.000 1.002 76 G HN 0.057 nan 8.290 nan 0.000 0.574 77 I N 1.787 122.392 120.570 0.059 0.000 2.441 77 I HA 0.329 4.506 4.170 0.011 0.000 0.287 77 I C 0.729 176.974 176.117 0.213 0.000 1.049 77 I CA 0.146 61.538 61.300 0.154 0.000 1.381 77 I CB 0.947 39.105 38.000 0.263 0.000 1.409 77 I HN 0.407 nan 8.210 nan 0.000 0.523 78 K N 6.818 127.326 120.400 0.179 0.000 2.203 78 K HA 0.681 5.007 4.320 0.011 0.000 0.251 78 K C -0.985 175.712 176.600 0.161 0.000 0.944 78 K CA -0.848 55.554 56.287 0.192 0.000 0.829 78 K CB 2.460 35.031 32.500 0.118 0.000 1.125 78 K HN 0.400 nan 8.250 nan 0.000 0.430 79 L N 1.612 122.916 121.223 0.134 0.000 2.322 79 L HA 0.370 4.716 4.340 0.011 0.000 0.281 79 L C -0.086 176.814 176.870 0.051 0.000 1.014 79 L CA -0.651 54.224 54.840 0.058 0.000 0.815 79 L CB 1.631 43.656 42.059 -0.057 0.000 1.247 79 L HN 0.642 nan 8.230 nan 0.000 0.421 80 E N 4.278 124.504 120.200 0.043 0.000 2.113 80 E HA 0.456 4.813 4.350 0.011 0.000 0.273 80 E C -1.405 175.198 176.600 0.005 0.000 0.924 80 E CA -0.610 55.809 56.400 0.032 0.000 0.764 80 E CB 1.074 30.789 29.700 0.025 0.000 1.104 80 E HN 0.511 nan 8.360 nan 0.000 0.406 81 L N 3.736 124.977 121.223 0.030 0.000 2.272 81 L HA 0.564 4.911 4.340 0.011 0.000 0.289 81 L C -0.095 176.792 176.870 0.028 0.000 1.032 81 L CA -0.835 54.027 54.840 0.037 0.000 0.810 81 L CB 1.531 43.695 42.059 0.174 0.000 1.205 81 L HN 0.550 nan 8.230 nan 0.000 0.422 82 A N 3.788 126.553 122.820 -0.092 0.000 2.260 82 A HA 0.414 4.740 4.320 0.011 0.000 0.314 82 A C 0.241 177.868 177.584 0.071 0.000 1.257 82 A CA -0.591 51.427 52.037 -0.032 0.000 0.871 82 A CB 0.150 19.101 19.000 -0.081 0.000 1.166 82 A HN 0.886 nan 8.150 nan 0.000 0.522 83 N N 1.260 120.045 118.700 0.142 0.000 2.650 83 N HA -0.114 4.632 4.740 0.011 0.000 0.272 83 N C -2.605 173.130 175.510 0.375 0.000 1.058 83 N CA 0.798 53.977 53.050 0.214 0.000 0.765 83 N CB -1.384 37.217 38.487 0.189 0.000 0.902 83 N HN 0.540 nan 8.380 nan 0.000 0.551 84 P HA 0.250 nan 4.420 nan 0.000 0.274 84 P C -2.334 175.024 177.300 0.096 0.000 1.231 84 P CA -1.026 62.229 63.100 0.258 0.000 0.790 84 P CB 0.081 31.991 31.700 0.350 0.000 0.951 85 P HA -0.058 nan 4.420 nan 0.000 0.263 85 P C 1.006 178.306 177.300 0.001 0.000 1.175 85 P CA 0.473 63.424 63.100 -0.249 0.000 0.761 85 P CB 0.186 31.406 31.700 -0.800 0.000 0.794 86 E N 2.445 122.702 120.200 0.096 0.000 2.358 86 E HA -0.190 4.167 4.350 0.011 0.000 0.195 86 E C 1.020 177.783 176.600 0.271 0.000 1.010 86 E CA 0.656 57.142 56.400 0.143 0.000 0.856 86 E CB -0.510 29.225 29.700 0.059 0.000 0.795 86 E HN 0.602 nan 8.360 nan 0.000 0.504 87 H N -0.274 118.897 119.070 0.169 0.000 2.533 87 H HA 0.401 4.963 4.556 0.011 0.000 0.271 87 H C 1.321 176.698 175.328 0.082 0.000 1.000 87 H CA 0.504 56.623 56.048 0.119 0.000 1.149 87 H CB 0.181 29.985 29.762 0.070 0.000 1.375 87 H HN 0.258 nan 8.280 nan 0.000 0.582 88 A N 0.706 123.474 122.820 -0.088 0.000 2.206 88 A HA 0.161 4.488 4.320 0.011 0.000 0.211 88 A C 0.120 177.575 177.584 -0.215 0.000 1.158 88 A CA -0.120 51.810 52.037 -0.178 0.000 0.761 88 A CB -0.429 18.372 19.000 -0.332 0.000 0.801 88 A HN 0.217 nan 8.150 nan 0.000 0.473 89 F N -1.089 118.845 119.950 -0.028 0.000 2.443 89 F HA 0.531 5.064 4.527 0.011 0.000 0.335 89 F C -0.152 175.658 175.800 0.017 0.000 1.104 89 F CA -0.832 57.166 58.000 -0.003 0.000 1.013 89 F CB 2.109 41.111 39.000 0.003 0.000 1.136 89 F HN -0.245 nan 8.300 nan 0.000 0.470 90 V N 2.649 122.664 119.914 0.169 0.000 2.378 90 V HA 0.223 4.349 4.120 0.011 0.000 0.288 90 V C -0.874 175.294 176.094 0.124 0.000 1.016 90 V CA -1.046 61.327 62.300 0.121 0.000 0.840 90 V CB 1.253 33.117 31.823 0.067 0.000 0.994 90 V HN 0.783 nan 8.190 nan 0.000 0.431 91 D N 4.655 125.120 120.400 0.109 0.000 2.740 91 D HA -0.187 4.460 4.640 0.011 0.000 0.231 91 D C 1.317 177.685 176.300 0.113 0.000 1.194 91 D CA 1.702 55.754 54.000 0.087 0.000 0.673 91 D CB -0.987 39.849 40.800 0.061 0.000 0.995 91 D HN 1.384 nan 8.370 nan 0.000 0.411 92 G N -0.487 108.409 108.800 0.161 0.000 2.155 92 G HA2 -0.324 3.642 3.960 0.011 0.000 0.257 92 G HA3 -0.324 3.642 3.960 0.011 0.000 0.257 92 G C 0.043 175.149 174.900 0.343 0.000 0.983 92 G CA 0.450 45.663 45.100 0.188 0.000 0.676 92 G HN 0.493 nan 8.290 nan 0.000 0.528 93 Q N -0.691 119.306 119.800 0.329 0.000 2.347 93 Q HA 0.552 4.899 4.340 0.011 0.000 0.271 93 Q C 0.003 175.987 176.000 -0.027 0.000 1.064 93 Q CA -0.876 55.029 55.803 0.170 0.000 0.800 93 Q CB 2.177 30.964 28.738 0.081 0.000 1.304 93 Q HN 0.351 nan 8.270 nan 0.000 0.438 94 I N 2.551 122.954 120.570 -0.279 0.000 2.533 94 I HA 0.055 4.232 4.170 0.011 0.000 0.284 94 I C 0.727 176.719 176.117 -0.208 0.000 1.109 94 I CA -0.157 60.865 61.300 -0.464 0.000 1.412 94 I CB 0.279 37.945 38.000 -0.556 0.000 1.396 94 I HN 0.454 nan 8.210 nan 0.000 0.543 95 I N 7.169 127.634 120.570 -0.175 0.000 3.015 95 I HA -0.180 3.996 4.170 0.011 0.000 0.309 95 I C 1.735 177.786 176.117 -0.110 0.000 1.229 95 I CA 0.588 61.825 61.300 -0.104 0.000 1.430 95 I CB 0.047 37.996 38.000 -0.085 0.000 1.347 95 I HN 0.736 nan 8.210 nan 0.000 0.544 96 K N 5.423 125.780 120.400 -0.071 0.000 2.209 96 K HA -0.135 4.192 4.320 0.011 0.000 0.204 96 K C 1.919 178.465 176.600 -0.090 0.000 1.048 96 K CA 1.372 57.624 56.287 -0.058 0.000 0.940 96 K CB -0.143 32.340 32.500 -0.029 0.000 0.729 96 K HN 0.925 nan 8.250 nan 0.000 0.451 97 G N 1.441 110.164 108.800 -0.129 0.000 2.440 97 G HA2 -0.234 3.732 3.960 0.011 0.000 0.218 97 G HA3 -0.234 3.732 3.960 0.011 0.000 0.218 97 G C 1.465 176.076 174.900 -0.482 0.000 1.154 97 G CA 0.806 45.747 45.100 -0.265 0.000 0.767 97 G HN 0.249 nan 8.290 nan 0.000 0.552 98 I N 0.068 120.461 120.570 -0.295 0.000 2.353 98 I HA -0.160 4.016 4.170 0.011 0.000 0.248 98 I C 3.004 179.049 176.117 -0.121 0.000 1.119 98 I CA 0.874 62.048 61.300 -0.211 0.000 1.417 98 I CB -0.277 37.629 38.000 -0.157 0.000 1.078 98 I HN 0.234 nan 8.210 nan 0.000 0.421 99 Q N 0.621 120.363 119.800 -0.096 0.000 2.061 99 Q HA -0.263 4.084 4.340 0.011 0.000 0.204 99 Q C 2.093 178.177 176.000 0.139 0.000 0.984 99 Q CA 1.716 57.521 55.803 0.003 0.000 0.846 99 Q CB -0.156 28.613 28.738 0.052 0.000 0.902 99 Q HN 0.541 nan 8.270 nan 0.000 0.421 100 E N -0.265 119.997 120.200 0.103 0.000 2.106 100 E HA -0.181 4.176 4.350 0.011 0.000 0.192 100 E C 1.828 178.577 176.600 0.248 0.000 0.984 100 E CA 0.793 57.306 56.400 0.188 0.000 0.806 100 E CB -0.121 29.616 29.700 0.061 0.000 0.750 100 E HN 0.567 nan 8.360 nan 0.000 0.458 101 H N 0.409 119.518 119.070 0.065 0.000 2.387 101 H HA -0.120 4.443 4.556 0.011 0.000 0.299 101 H C 2.298 177.622 175.328 -0.007 0.000 1.099 101 H CA 0.696 56.759 56.048 0.026 0.000 1.315 101 H CB 0.043 29.802 29.762 -0.005 0.000 1.380 101 H HN 0.102 nan 8.280 nan 0.000 0.513 102 L N -0.299 120.952 121.223 0.048 0.000 2.083 102 L HA -0.181 4.165 4.340 0.011 0.000 0.209 102 L C 1.863 178.650 176.870 -0.139 0.000 1.083 102 L CA 0.991 55.754 54.840 -0.128 0.000 0.752 102 L CB -0.288 41.581 42.059 -0.318 0.000 0.899 102 L HN 0.213 nan 8.230 nan 0.000 0.433 103 F N -0.665 119.341 119.950 0.094 0.000 2.325 103 F HA -0.107 4.426 4.527 0.010 0.000 0.299 103 F C 2.667 178.513 175.800 0.076 0.000 1.090 103 F CA 0.888 58.939 58.000 0.085 0.000 1.392 103 F CB -0.641 38.391 39.000 0.053 0.000 1.053 103 F HN -0.060 nan 8.300 nan 0.000 0.521 104 S N -0.009 115.830 115.700 0.231 0.000 2.368 104 S HA -0.149 4.327 4.470 0.011 0.000 0.225 104 S C 2.358 177.019 174.600 0.102 0.000 1.030 104 S CA 1.269 59.550 58.200 0.135 0.000 0.999 104 S CB -0.607 62.656 63.200 0.105 0.000 0.844 104 S HN 0.140 nan 8.310 nan 0.000 0.459 105 V N 2.000 121.974 119.914 0.100 0.000 2.255 105 V HA -0.164 3.962 4.120 0.011 0.000 0.247 105 V C 2.286 178.496 176.094 0.193 0.000 1.051 105 V CA 1.757 64.125 62.300 0.113 0.000 1.018 105 V CB -0.695 31.173 31.823 0.075 0.000 0.641 105 V HN 0.377 nan 8.190 nan 0.000 0.445 106 L N 0.513 121.881 121.223 0.241 0.000 1.989 106 L HA -0.192 4.154 4.340 0.011 0.000 0.211 106 L C 2.598 179.527 176.870 0.098 0.000 1.071 106 L CA 2.337 57.282 54.840 0.176 0.000 0.749 106 L CB -0.897 41.265 42.059 0.171 0.000 0.890 106 L HN 0.254 nan 8.230 nan 0.000 0.431 107 R N -0.671 119.906 120.500 0.128 0.000 2.096 107 R HA -0.205 4.141 4.340 0.011 0.000 0.240 107 R C 1.823 178.179 176.300 0.092 0.000 1.139 107 R CA 2.224 58.383 56.100 0.098 0.000 0.952 107 R CB -0.432 29.916 30.300 0.080 0.000 0.854 107 R HN 0.480 nan 8.270 nan 0.000 0.436 108 D N 0.171 120.621 120.400 0.082 0.000 2.162 108 D HA -0.073 4.573 4.640 0.011 0.000 0.203 108 D C 1.999 178.368 176.300 0.116 0.000 0.967 108 D CA 0.609 54.659 54.000 0.083 0.000 0.840 108 D CB -0.068 40.756 40.800 0.040 0.000 0.972 108 D HN 0.180 nan 8.370 nan 0.000 0.482 109 I N 1.019 121.648 120.570 0.099 0.000 2.163 109 I HA -0.194 3.982 4.170 0.011 0.000 0.243 109 I C 2.551 178.704 176.117 0.060 0.000 1.085 109 I CA 0.693 62.042 61.300 0.082 0.000 1.347 109 I CB -1.201 36.855 38.000 0.093 0.000 1.044 109 I HN -0.093 nan 8.210 nan 0.000 0.408 110 V N 0.136 120.079 119.914 0.049 0.000 2.295 110 V HA -0.326 3.801 4.120 0.011 0.000 0.246 110 V C 2.426 178.585 176.094 0.108 0.000 1.049 110 V CA 1.916 64.245 62.300 0.049 0.000 1.024 110 V CB -0.894 30.950 31.823 0.036 0.000 0.648 110 V HN 0.357 nan 8.190 nan 0.000 0.447 111 Y N 0.557 120.877 120.300 0.033 0.000 2.128 111 Y HA -0.252 4.305 4.550 0.011 0.000 0.284 111 Y C 2.412 178.364 175.900 0.087 0.000 1.154 111 Y CA 2.113 60.239 58.100 0.044 0.000 1.149 111 Y CB -0.384 38.042 38.460 -0.056 0.000 0.976 111 Y HN 0.031 nan 8.280 nan 0.000 0.505 112 V N 1.077 121.066 119.914 0.125 0.000 2.343 112 V HA -0.280 3.847 4.120 0.011 0.000 0.247 112 V C 1.144 177.242 176.094 0.006 0.000 1.051 112 V CA 1.685 64.022 62.300 0.062 0.000 1.036 112 V CB -0.665 31.222 31.823 0.106 0.000 0.654 112 V HN 0.378 nan 8.190 nan 0.000 0.451 127 A N 0.233 123.111 122.820 0.096 0.000 1.877 127 A HA -0.036 4.290 4.320 0.011 0.000 0.216 127 A C 1.862 179.494 177.584 0.079 0.000 1.186 127 A CA 2.760 54.852 52.037 0.092 0.000 0.620 127 A CB -1.399 17.648 19.000 0.078 0.000 0.822 127 A HN 0.764 nan 8.150 nan 0.000 0.443 128 T N -0.724 113.825 114.554 -0.009 0.000 2.777 128 T HA -0.116 4.240 4.350 0.011 0.000 0.266 128 T C 1.662 176.345 174.700 -0.028 0.000 1.040 128 T CA 1.885 63.949 62.100 -0.060 0.000 1.141 128 T CB -0.434 68.308 68.868 -0.209 0.000 0.868 128 T HN 0.759 nan 8.240 nan 0.000 0.444 129 H N 0.083 119.232 119.070 0.131 0.000 2.462 129 H HA 0.188 4.750 4.556 0.009 0.000 0.292 129 H C 2.062 177.481 175.328 0.152 0.000 1.049 129 H CA 0.737 56.866 56.048 0.135 0.000 1.334 129 H CB -0.100 29.724 29.762 0.103 0.000 1.404 129 H HN 0.279 nan 8.280 nan 0.000 0.544 130 I N 0.038 120.751 120.570 0.238 0.000 2.233 130 I HA -0.220 3.957 4.170 0.011 0.000 0.243 130 I C 2.074 178.318 176.117 0.212 0.000 1.093 130 I CA 1.224 62.646 61.300 0.203 0.000 1.380 130 I CB -0.213 37.890 38.000 0.171 0.000 1.067 130 I HN 0.261 nan 8.210 nan 0.000 0.413 131 T N 0.679 115.366 114.554 0.221 0.000 2.699 131 T HA -0.189 4.168 4.350 0.011 0.000 0.268 131 T C 1.703 176.596 174.700 0.321 0.000 1.036 131 T CA 1.476 63.731 62.100 0.259 0.000 1.147 131 T CB -0.394 68.641 68.868 0.278 0.000 0.862 131 T HN 0.339 nan 8.240 nan 0.000 0.446 132 N N 0.697 119.609 118.700 0.353 0.000 2.331 132 N HA -0.001 4.746 4.740 0.011 0.000 0.180 132 N C 1.797 177.528 175.510 0.368 0.000 1.019 132 N CA 0.623 53.925 53.050 0.419 0.000 0.881 132 N CB -0.159 38.538 38.487 0.349 0.000 0.972 132 N HN 0.232 nan 8.380 nan 0.000 0.435 133 L N 1.063 122.456 121.223 0.284 0.000 2.072 133 L HA -0.023 4.323 4.340 0.011 0.000 0.205 133 L C 2.129 179.110 176.870 0.186 0.000 1.079 133 L CA 1.046 56.027 54.840 0.235 0.000 0.752 133 L CB -0.489 41.690 42.059 0.200 0.000 0.906 133 L HN -0.177 nan 8.230 nan 0.000 0.436 134 V N -0.230 119.794 119.914 0.184 0.000 2.255 134 V HA -0.343 3.783 4.120 0.011 0.000 0.247 134 V C 2.356 178.497 176.094 0.078 0.000 1.051 134 V CA 2.323 64.712 62.300 0.149 0.000 1.018 134 V CB -0.903 31.041 31.823 0.202 0.000 0.641 134 V HN 0.580 nan 8.190 nan 0.000 0.445 135 F N 1.920 121.778 119.950 -0.154 0.000 2.091 135 F HA -0.151 4.382 4.527 0.010 0.000 0.299 135 F C 2.146 177.754 175.800 -0.319 0.000 1.103 135 F CA 2.009 59.644 58.000 -0.608 0.000 1.228 135 F CB -0.967 37.598 39.000 -0.726 0.000 0.984 135 F HN 0.131 nan 8.300 nan 0.000 0.477 136 G N 0.425 109.099 108.800 -0.210 0.000 2.408 136 G HA2 -0.190 3.776 3.960 0.011 0.000 0.217 136 G HA3 -0.190 3.776 3.960 0.011 0.000 0.217 136 G C 1.806 176.400 174.900 -0.511 0.000 1.150 136 G CA 1.043 45.975 45.100 -0.280 0.000 0.776 136 G HN 0.484 nan 8.290 nan 0.000 0.542 137 I N 0.387 120.763 120.570 -0.324 0.000 2.163 137 I HA -0.164 4.013 4.170 0.011 0.000 0.243 137 I C 2.718 178.565 176.117 -0.449 0.000 1.085 137 I CA 0.829 61.861 61.300 -0.446 0.000 1.347 137 I CB -0.206 37.733 38.000 -0.101 0.000 1.044 137 I HN 0.116 nan 8.210 nan 0.000 0.408 138 L N 0.118 121.132 121.223 -0.348 0.000 2.083 138 L HA -0.216 4.130 4.340 0.011 0.000 0.209 138 L C 2.773 179.417 176.870 -0.376 0.000 1.083 138 L CA 1.328 55.992 54.840 -0.294 0.000 0.752 138 L CB -0.562 41.382 42.059 -0.192 0.000 0.899 138 L HN 0.245 nan 8.230 nan 0.000 0.433 139 R N 0.318 120.474 120.500 -0.574 0.000 2.092 139 R HA -0.173 4.174 4.340 0.011 0.000 0.231 139 R C 2.173 178.228 176.300 -0.408 0.000 1.119 139 R CA 1.483 57.261 56.100 -0.536 0.000 0.970 139 R CB -0.284 29.543 30.300 -0.788 0.000 0.864 139 R HN 0.390 nan 8.270 nan 0.000 0.440 140 N N 0.303 118.690 118.700 -0.523 0.000 2.166 140 N HA -0.147 4.599 4.740 0.011 0.000 0.186 140 N C 1.420 176.741 175.510 -0.315 0.000 1.019 140 N CA 1.316 54.080 53.050 -0.477 0.000 0.856 140 N CB 0.001 37.951 38.487 -0.895 0.000 0.993 140 N HN 0.337 nan 8.380 nan 0.000 0.426 141 A N 0.030 122.669 122.820 -0.301 0.000 2.119 141 A HA 0.177 4.503 4.320 0.011 0.000 0.217 141 A C 1.532 179.035 177.584 -0.134 0.000 1.153 141 A CA 1.345 53.273 52.037 -0.182 0.000 0.692 141 A CB -0.581 18.322 19.000 -0.162 0.000 0.799 141 A HN 0.501 nan 8.150 nan 0.000 0.458 142 G N -2.513 106.195 108.800 -0.153 0.000 2.141 142 G HA2 -0.026 3.941 3.960 0.011 0.000 0.242 142 G HA3 -0.026 3.941 3.960 0.011 0.000 0.242 142 G C 0.952 175.798 174.900 -0.090 0.000 0.982 142 G CA 0.810 45.843 45.100 -0.112 0.000 0.662 142 G HN 1.410 nan 8.290 nan 0.000 0.527 143 A N -0.646 122.112 122.820 -0.102 0.000 2.123 143 A HA 0.607 4.934 4.320 0.011 0.000 0.214 143 A C 1.175 178.743 177.584 -0.027 0.000 1.152 143 A CA 0.743 52.745 52.037 -0.058 0.000 0.728 143 A CB 0.090 19.053 19.000 -0.061 0.000 0.814 143 A HN 0.711 nan 8.150 nan 0.000 0.464 144 L N 1.637 122.826 121.223 -0.057 0.000 2.264 144 L HA 0.426 4.773 4.340 0.011 0.000 0.287 144 L C -0.955 175.927 176.870 0.021 0.000 1.039 144 L CA -0.183 54.659 54.840 0.004 0.000 0.829 144 L CB 1.087 43.123 42.059 -0.039 0.000 1.211 144 L HN 0.194 nan 8.230 nan 0.000 0.427 145 I N 5.069 125.678 120.570 0.064 0.000 2.312 145 I HA 0.299 4.476 4.170 0.011 0.000 0.290 145 I C -2.042 174.131 176.117 0.094 0.000 1.008 145 I CA -1.934 59.398 61.300 0.055 0.000 1.226 145 I CB 1.523 39.549 38.000 0.043 0.000 1.371 145 I HN 0.287 nan 8.210 nan 0.000 0.468 146 P HA 0.215 nan 4.420 nan 0.000 0.276 146 P C 0.823 178.176 177.300 0.088 0.000 1.235 146 P CA 0.324 63.477 63.100 0.090 0.000 0.772 146 P CB 1.016 32.753 31.700 0.062 0.000 0.871 147 G N 1.805 110.676 108.800 0.119 0.000 2.258 147 G HA2 -0.177 3.789 3.960 0.011 0.000 0.233 147 G HA3 -0.177 3.789 3.960 0.011 0.000 0.233 147 G C 0.397 175.381 174.900 0.141 0.000 1.006 147 G CA -0.037 45.134 45.100 0.117 0.000 0.620 147 G HN 0.862 nan 8.290 nan 0.000 0.511 148 A N 1.403 124.308 122.820 0.141 0.000 2.409 148 A HA 0.646 4.972 4.320 0.011 0.000 0.262 148 A C 0.932 178.572 177.584 0.094 0.000 1.113 148 A CA 1.140 53.241 52.037 0.106 0.000 0.790 148 A CB 0.086 19.146 19.000 0.100 0.000 1.046 148 A HN 1.654 nan 8.150 nan 0.000 0.496 149 T N 1.369 115.890 114.554 -0.054 0.000 2.910 149 T HA 0.476 4.833 4.350 0.011 0.000 0.293 149 T C -2.576 171.914 174.700 -0.350 0.000 1.015 149 T CA -1.619 60.269 62.100 -0.354 0.000 1.094 149 T CB 0.262 68.936 68.868 -0.323 0.000 0.968 149 T HN 0.423 nan 8.240 nan 0.000 0.521 150 P HA 0.033 nan 4.420 nan 0.000 0.255 150 P C 0.304 177.358 177.300 -0.409 0.000 1.151 150 P CA 0.488 63.055 63.100 -0.888 0.000 0.767 150 P CB 0.008 31.176 31.700 -0.886 0.000 0.736 151 N N 2.217 120.842 118.700 -0.125 0.000 2.073 151 N HA 0.033 4.780 4.740 0.011 0.000 0.227 151 N C -0.972 174.649 175.510 0.185 0.000 1.367 151 N CA -0.136 52.937 53.050 0.039 0.000 0.775 151 N CB -0.381 38.112 38.487 0.010 0.000 1.234 151 N HN 0.161 nan 8.380 nan 0.000 0.512 152 L N 1.888 123.364 121.223 0.421 0.000 2.260 152 L HA 0.519 4.865 4.340 0.011 0.000 0.289 152 L C -0.800 176.125 176.870 0.092 0.000 1.057 152 L CA -0.599 54.372 54.840 0.218 0.000 0.811 152 L CB 1.332 43.456 42.059 0.108 0.000 1.184 152 L HN -0.039 nan 8.230 nan 0.000 0.429 153 V N 6.170 126.113 119.914 0.049 0.000 2.370 153 V HA 0.325 4.451 4.120 0.011 0.000 0.279 153 V C 0.055 176.095 176.094 -0.090 0.000 1.029 153 V CA -0.787 61.492 62.300 -0.036 0.000 0.870 153 V CB 1.549 33.352 31.823 -0.032 0.000 0.984 153 V HN 0.445 nan 8.190 nan 0.000 0.451 154 V N 4.551 124.334 119.914 -0.219 0.000 2.488 154 V HA 0.166 4.292 4.120 0.011 0.000 0.277 154 V C 0.182 175.986 176.094 -0.483 0.000 1.046 154 V CA -0.093 61.977 62.300 -0.383 0.000 0.986 154 V CB 1.069 32.525 31.823 -0.613 0.000 0.989 154 V HN 1.011 nan 8.190 nan 0.000 0.475 155 C N 6.282 125.376 119.300 -0.344 0.000 2.298 155 C HA 0.573 5.040 4.460 0.011 0.000 0.323 155 C C -0.377 174.563 174.990 -0.083 0.000 1.284 155 C CA -1.103 57.810 59.018 -0.176 0.000 1.577 155 C CB 0.158 27.946 27.740 0.080 0.000 2.249 155 C HN 0.830 nan 8.230 nan 0.000 0.497 156 W N 2.036 123.287 121.300 -0.082 0.000 2.706 156 W HA 0.740 5.406 4.660 0.010 0.000 0.346 156 W C 0.348 176.926 176.519 0.097 0.000 1.071 156 W CA -0.313 56.987 57.345 -0.074 0.000 1.206 156 W CB 1.761 31.117 29.460 -0.173 0.000 1.413 156 W HN 1.023 nan 8.180 nan 0.000 0.542 157 G N -0.150 108.826 108.800 0.294 0.000 2.316 157 G HA2 0.428 4.394 3.960 0.011 0.000 0.296 157 G HA3 0.428 4.394 3.960 0.011 0.000 0.296 157 G C -0.778 174.162 174.900 0.067 0.000 1.399 157 G CA -0.421 44.815 45.100 0.227 0.000 0.833 157 G HN 0.605 nan 8.290 nan 0.000 0.565 158 G N -1.055 107.728 108.800 -0.029 0.000 2.491 158 G HA2 0.428 4.395 3.960 0.011 0.000 0.242 158 G HA3 0.428 4.395 3.960 0.011 0.000 0.242 158 G C 1.019 175.894 174.900 -0.042 0.000 1.266 158 G CA 0.669 45.704 45.100 -0.107 0.000 0.844 158 G HN 1.156 nan 8.290 nan 0.000 0.571 159 H N -0.109 118.915 119.070 -0.078 0.000 2.436 159 H HA 0.038 4.601 4.556 0.011 0.000 0.294 159 H C 0.654 175.951 175.328 -0.052 0.000 1.048 159 H CA 1.064 57.085 56.048 -0.045 0.000 1.353 159 H CB 0.281 30.018 29.762 -0.040 0.000 1.414 159 H HN 0.310 nan 8.280 nan 0.000 0.536 160 S N 1.588 116.874 115.700 -0.689 0.000 2.528 160 S HA 0.539 5.016 4.470 0.011 0.000 0.303 160 S C -0.248 174.173 174.600 -0.299 0.000 1.123 160 S CA -0.852 57.045 58.200 -0.505 0.000 1.138 160 S CB -0.680 62.136 63.200 -0.641 0.000 0.984 160 S HN 0.459 nan 8.310 nan 0.000 0.474 161 I N 1.950 122.409 120.570 -0.184 0.000 2.865 161 I HA 0.668 4.845 4.170 0.011 0.000 0.302 161 I C -0.275 175.786 176.117 -0.093 0.000 1.140 161 I CA -1.307 59.910 61.300 -0.139 0.000 1.021 161 I CB 1.868 39.802 38.000 -0.111 0.000 1.233 161 I HN 0.502 nan 8.210 nan 0.000 0.427 162 N N 2.293 120.944 118.700 -0.082 0.000 2.327 162 N HA 0.108 4.855 4.740 0.011 0.000 0.257 162 N C 0.478 175.978 175.510 -0.018 0.000 1.281 162 N CA -0.188 52.827 53.050 -0.059 0.000 0.942 162 N CB 0.375 38.828 38.487 -0.055 0.000 1.199 162 N HN 0.656 nan 8.380 nan 0.000 0.532 163 E N -0.570 119.620 120.200 -0.018 0.000 2.150 163 E HA -0.063 4.293 4.350 0.011 0.000 0.193 163 E C 1.647 178.283 176.600 0.060 0.000 0.985 163 E CA 0.612 57.022 56.400 0.015 0.000 0.814 163 E CB -0.270 29.421 29.700 -0.014 0.000 0.752 163 E HN 0.472 nan 8.360 nan 0.000 0.466 164 V N 1.118 121.048 119.914 0.028 0.000 2.379 164 V HA -0.192 3.935 4.120 0.011 0.000 0.245 164 V C 2.126 178.247 176.094 0.046 0.000 1.044 164 V CA 1.543 63.864 62.300 0.035 0.000 1.036 164 V CB -0.301 31.529 31.823 0.011 0.000 0.664 164 V HN 0.225 nan 8.190 nan 0.000 0.453 165 E N -0.991 119.214 120.200 0.009 0.000 2.106 165 E HA -0.235 4.121 4.350 0.011 0.000 0.192 165 E C 2.081 178.667 176.600 -0.023 0.000 0.984 165 E CA 1.489 57.878 56.400 -0.019 0.000 0.806 165 E CB -0.205 29.444 29.700 -0.085 0.000 0.750 165 E HN 0.719 nan 8.360 nan 0.000 0.458 166 Y N 1.834 122.070 120.300 -0.106 0.000 2.097 166 Y HA -0.328 4.229 4.550 0.011 0.000 0.282 166 Y C 2.606 178.440 175.900 -0.110 0.000 1.152 166 Y CA 2.232 60.255 58.100 -0.128 0.000 1.136 166 Y CB -0.127 38.270 38.460 -0.105 0.000 0.975 166 Y HN -0.027 nan 8.280 nan 0.000 0.498 167 Q N -0.669 119.165 119.800 0.057 0.000 2.135 167 Q HA -0.279 4.067 4.340 0.011 0.000 0.204 167 Q C 2.065 178.017 176.000 -0.080 0.000 0.981 167 Q CA 2.160 57.953 55.803 -0.016 0.000 0.856 167 Q CB -1.003 27.763 28.738 0.047 0.000 0.902 167 Q HN 0.694 nan 8.270 nan 0.000 0.425 168 Y N 0.587 120.805 120.300 -0.137 0.000 2.128 168 Y HA -0.269 4.287 4.550 0.011 0.000 0.284 168 Y C 2.402 178.178 175.900 -0.206 0.000 1.154 168 Y CA 2.585 60.616 58.100 -0.116 0.000 1.149 168 Y CB -0.641 37.793 38.460 -0.044 0.000 0.976 168 Y HN 0.420 nan 8.280 nan 0.000 0.505 169 T N -1.492 112.833 114.554 -0.381 0.000 2.833 169 T HA -0.215 4.141 4.350 0.011 0.000 0.269 169 T C 2.052 176.474 174.700 -0.463 0.000 1.054 169 T CA 1.433 63.095 62.100 -0.730 0.000 1.135 169 T CB -0.467 67.738 68.868 -1.106 0.000 0.869 169 T HN 0.410 nan 8.240 nan 0.000 0.466 170 R N 1.103 121.338 120.500 -0.441 0.000 2.090 170 R HA -0.034 4.312 4.340 0.011 0.000 0.228 170 R C 2.368 178.543 176.300 -0.209 0.000 1.110 170 R CA 1.435 57.340 56.100 -0.325 0.000 0.973 170 R CB -0.155 29.961 30.300 -0.307 0.000 0.869 170 R HN 0.582 nan 8.270 nan 0.000 0.440 171 E N -0.159 119.898 120.200 -0.238 0.000 2.077 171 E HA -0.145 4.212 4.350 0.011 0.000 0.193 171 E C 1.993 178.492 176.600 -0.169 0.000 0.989 171 E CA 1.434 57.710 56.400 -0.206 0.000 0.800 171 E CB 0.081 29.616 29.700 -0.275 0.000 0.746 171 E HN 0.134 nan 8.360 nan 0.000 0.452 172 V N 0.843 120.617 119.914 -0.233 0.000 2.343 172 V HA -0.198 3.928 4.120 0.011 0.000 0.247 172 V C 2.354 178.414 176.094 -0.057 0.000 1.051 172 V CA 1.974 64.207 62.300 -0.112 0.000 1.036 172 V CB -1.008 30.860 31.823 0.076 0.000 0.654 172 V HN 0.422 nan 8.190 nan 0.000 0.451 173 G N -0.926 107.832 108.800 -0.069 0.000 2.476 173 G HA2 -0.355 3.611 3.960 0.011 0.000 0.218 173 G HA3 -0.355 3.611 3.960 0.011 0.000 0.218 173 G C 1.566 176.395 174.900 -0.118 0.000 1.164 173 G CA 1.225 46.267 45.100 -0.097 0.000 0.768 173 G HN 0.602 nan 8.290 nan 0.000 0.560 174 H N 0.684 119.648 119.070 -0.176 0.000 2.352 174 H HA -0.059 4.503 4.556 0.011 0.000 0.299 174 H C 2.340 177.577 175.328 -0.152 0.000 1.097 174 H CA 1.707 57.658 56.048 -0.162 0.000 1.311 174 H CB 0.167 29.847 29.762 -0.137 0.000 1.377 174 H HN 0.266 nan 8.280 nan 0.000 0.504 175 E N 0.692 120.832 120.200 -0.100 0.000 2.152 175 E HA -0.074 4.283 4.350 0.011 0.000 0.192 175 E C 2.737 179.241 176.600 -0.161 0.000 0.983 175 E CA 0.218 56.541 56.400 -0.128 0.000 0.818 175 E CB -0.114 29.549 29.700 -0.062 0.000 0.758 175 E HN 0.527 nan 8.360 nan 0.000 0.467 176 L N 0.119 121.252 121.223 -0.150 0.000 2.056 176 L HA -0.082 4.265 4.340 0.011 0.000 0.207 176 L C 2.492 179.229 176.870 -0.222 0.000 1.078 176 L CA 1.295 56.051 54.840 -0.141 0.000 0.749 176 L CB -0.805 41.199 42.059 -0.090 0.000 0.901 176 L HN 0.179 nan 8.230 nan 0.000 0.433 177 G N 0.290 108.860 108.800 -0.384 0.000 2.446 177 G HA2 -0.241 3.726 3.960 0.011 0.000 0.217 177 G HA3 -0.241 3.726 3.960 0.011 0.000 0.217 177 G C 1.608 176.295 174.900 -0.356 0.000 1.168 177 G CA 0.575 45.268 45.100 -0.678 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.551 178 L N -0.491 120.529 121.223 -0.338 0.000 2.261 178 L HA -0.003 4.343 4.340 0.011 0.000 0.216 178 L C 2.734 179.509 176.870 -0.158 0.000 1.114 178 L CA 0.763 55.461 54.840 -0.237 0.000 0.777 178 L CB -0.101 41.799 42.059 -0.266 0.000 0.910 178 L HN 0.148 nan 8.230 nan 0.000 0.440 179 R N -0.206 120.197 120.500 -0.162 0.000 2.359 179 R HA 0.076 4.422 4.340 0.011 0.000 0.231 179 R C -0.116 176.080 176.300 -0.174 0.000 0.913 179 R CA -0.067 55.951 56.100 -0.136 0.000 1.075 179 R CB 0.236 30.470 30.300 -0.110 0.000 1.087 179 R HN 0.201 nan 8.270 nan 0.000 0.515 180 E N 0.507 120.562 120.200 -0.242 0.000 2.476 180 E HA -0.227 4.130 4.350 0.011 0.000 0.251 180 E C -0.901 175.465 176.600 -0.390 0.000 1.130 180 E CA 0.322 56.378 56.400 -0.573 0.000 0.736 180 E CB -1.432 27.850 29.700 -0.697 0.000 1.298 180 E HN 0.333 nan 8.360 nan 0.000 0.400 181 L N 0.492 121.664 121.223 -0.086 0.000 2.334 181 L HA 0.423 4.770 4.340 0.011 0.000 0.275 181 L C 0.782 177.794 176.870 0.237 0.000 1.036 181 L CA -0.890 53.969 54.840 0.032 0.000 0.807 181 L CB 0.900 42.961 42.059 0.004 0.000 1.231 181 L HN 0.003 nan 8.230 nan 0.000 0.438 182 N N 1.657 120.496 118.700 0.232 0.000 2.477 182 N HA 0.617 5.363 4.740 0.011 0.000 0.284 182 N C -0.864 174.808 175.510 0.270 0.000 1.182 182 N CA -0.391 52.859 53.050 0.333 0.000 0.949 182 N CB 2.004 40.651 38.487 0.266 0.000 1.204 182 N HN 0.374 nan 8.380 nan 0.000 0.526 183 I N 0.425 121.198 120.570 0.337 0.000 2.436 183 I HA 0.276 4.452 4.170 0.011 0.000 0.289 183 I C -0.509 175.739 176.117 0.218 0.000 1.010 183 I CA -0.730 60.706 61.300 0.227 0.000 1.098 183 I CB 1.883 39.995 38.000 0.188 0.000 1.266 183 I HN 0.301 nan 8.210 nan 0.000 0.434 184 C N 5.478 124.865 119.300 0.145 0.000 2.345 184 C HA 0.825 5.292 4.460 0.011 0.000 0.323 184 C C 0.113 175.232 174.990 0.214 0.000 1.276 184 C CA 0.159 59.292 59.018 0.191 0.000 1.543 184 C CB 0.869 28.720 27.740 0.184 0.000 2.211 184 C HN 0.931 nan 8.230 nan 0.000 0.493 185 T N 2.918 117.661 114.554 0.314 0.000 2.696 185 T HA 0.708 5.065 4.350 0.011 0.000 0.291 185 T C 0.459 175.477 174.700 0.531 0.000 1.095 185 T CA 0.424 62.724 62.100 0.333 0.000 1.026 185 T CB 1.293 70.270 68.868 0.183 0.000 1.390 185 T HN 1.077 nan 8.240 nan 0.000 0.513 186 G N -0.090 108.994 108.800 0.474 0.000 2.570 186 G HA2 0.417 4.384 3.960 0.011 0.000 0.276 186 G HA3 0.417 4.384 3.960 0.011 0.000 0.276 186 G C -0.069 174.955 174.900 0.207 0.000 1.346 186 G CA -0.219 45.117 45.100 0.393 0.000 1.034 186 G HN 0.921 nan 8.290 nan 0.000 0.512 187 C N -1.641 117.737 119.300 0.130 0.000 2.401 187 C HA 1.008 5.474 4.460 0.011 0.000 0.356 187 C C 0.860 175.889 174.990 0.065 0.000 1.192 187 C CA 0.760 59.823 59.018 0.076 0.000 2.028 187 C CB 0.648 28.402 27.740 0.024 0.000 2.344 187 C HN 1.569 nan 8.230 nan 0.000 0.525 188 G N 2.007 110.842 108.800 0.060 0.000 2.343 188 G HA2 0.148 4.115 3.960 0.011 0.000 0.562 188 G HA3 0.148 4.115 3.960 0.011 0.000 0.562 188 G C -3.301 171.650 174.900 0.084 0.000 1.269 188 G CA -0.643 44.492 45.100 0.057 0.000 1.011 188 G HN 0.555 nan 8.290 nan 0.000 0.498 189 P HA 0.603 nan 4.420 nan 0.000 0.293 189 P C 1.200 178.579 177.300 0.132 0.000 1.304 189 P CA 1.484 64.646 63.100 0.102 0.000 0.767 189 P CB 0.596 32.341 31.700 0.074 0.000 1.247 190 G N -0.826 108.075 108.800 0.169 0.000 2.514 190 G HA2 -0.037 3.929 3.960 0.011 0.000 0.265 190 G HA3 -0.037 3.929 3.960 0.011 0.000 0.265 190 G C 0.264 175.247 174.900 0.139 0.000 1.150 190 G CA 0.233 45.447 45.100 0.190 0.000 0.959 190 G HN 0.779 nan 8.290 nan 0.000 0.556 194 G N 2.263 110.922 108.800 -0.235 0.000 2.631 194 G HA2 -0.135 3.831 3.960 0.011 0.000 0.219 194 G HA3 -0.135 3.831 3.960 0.011 0.000 0.219 194 G C -1.438 173.226 174.900 -0.394 0.000 1.214 194 G CA 1.569 46.300 45.100 -0.616 0.000 0.785 194 G HN 0.287 nan 8.290 nan 0.000 0.596 198 G N 1.493 110.215 108.800 -0.130 0.000 2.402 198 G HA2 -0.170 3.796 3.960 0.011 0.000 0.216 198 G HA3 -0.170 3.796 3.960 0.011 0.000 0.216 198 G C 1.512 176.382 174.900 -0.051 0.000 1.162 198 G CA 1.215 46.276 45.100 -0.064 0.000 0.777 198 G HN 0.311 nan 8.290 nan 0.000 0.539 199 A N 1.247 123.974 122.820 -0.154 0.000 1.933 199 A HA 0.255 4.581 4.320 0.011 0.000 0.218 199 A C 2.805 180.331 177.584 -0.096 0.000 1.175 199 A CA 2.132 54.027 52.037 -0.236 0.000 0.628 199 A CB -0.757 18.102 19.000 -0.235 0.000 0.814 199 A HN 0.801 nan 8.150 nan 0.000 0.444 200 A N -0.479 122.351 122.820 0.016 0.000 1.917 200 A HA -0.086 4.241 4.320 0.011 0.000 0.219 200 A C 2.235 179.830 177.584 0.019 0.000 1.182 200 A CA 2.083 54.148 52.037 0.046 0.000 0.633 200 A CB -0.902 18.115 19.000 0.028 0.000 0.819 200 A HN 0.429 nan 8.150 nan 0.000 0.448 201 V N -0.524 119.408 119.914 0.029 0.000 2.323 201 V HA -0.095 4.031 4.120 0.011 0.000 0.244 201 V C 2.803 178.919 176.094 0.036 0.000 1.041 201 V CA 1.869 64.212 62.300 0.072 0.000 1.025 201 V CB -1.382 30.527 31.823 0.143 0.000 0.656 201 V HN 0.600 nan 8.190 nan 0.000 0.451 202 G N -1.274 107.469 108.800 -0.095 0.000 2.408 202 G HA2 -0.222 3.745 3.960 0.011 0.000 0.217 202 G HA3 -0.222 3.745 3.960 0.011 0.000 0.217 202 G C 1.341 176.146 174.900 -0.158 0.000 1.150 202 G CA 0.828 45.716 45.100 -0.353 0.000 0.776 202 G HN 0.624 nan 8.290 nan 0.000 0.542 203 H N 0.364 119.415 119.070 -0.031 0.000 2.387 203 H HA 0.067 4.629 4.556 0.011 0.000 0.299 203 H C 2.900 178.261 175.328 0.055 0.000 1.090 203 H CA 0.718 56.800 56.048 0.056 0.000 1.332 203 H CB 0.196 30.029 29.762 0.119 0.000 1.386 203 H HN 0.439 nan 8.280 nan 0.000 0.516 204 A N 1.208 124.104 122.820 0.127 0.000 1.930 204 A HA -0.155 4.171 4.320 0.011 0.000 0.217 204 A C 2.074 179.698 177.584 0.067 0.000 1.175 204 A CA 1.327 53.413 52.037 0.082 0.000 0.627 204 A CB -0.184 18.846 19.000 0.049 0.000 0.815 204 A HN 0.299 nan 8.150 nan 0.000 0.443 205 K N -0.993 119.436 120.400 0.048 0.000 2.097 205 K HA -0.173 4.154 4.320 0.011 0.000 0.206 205 K C 2.062 178.684 176.600 0.037 0.000 1.049 205 K CA 1.603 57.911 56.287 0.034 0.000 0.933 205 K CB -0.049 32.459 32.500 0.013 0.000 0.717 205 K HN 0.411 nan 8.250 nan 0.000 0.442 206 Q N 0.388 120.220 119.800 0.053 0.000 2.360 206 Q HA 0.048 4.395 4.340 0.011 0.000 0.202 206 Q C -0.548 175.522 176.000 0.116 0.000 0.915 206 Q CA 0.247 56.090 55.803 0.067 0.000 0.943 206 Q CB 0.364 29.131 28.738 0.049 0.000 1.064 206 Q HN 0.071 nan 8.270 nan 0.000 0.511 207 R N -1.050 119.521 120.500 0.119 0.000 3.770 207 R HA -0.260 4.086 4.340 0.011 0.000 0.305 207 R C -1.031 175.360 176.300 0.152 0.000 1.184 207 R CA 0.610 56.776 56.100 0.111 0.000 0.823 207 R CB -3.004 27.338 30.300 0.071 0.000 1.285 207 R HN 0.335 nan 8.270 nan 0.000 0.499 208 Y N 1.866 122.194 120.300 0.047 0.000 2.568 208 Y HA 0.097 4.653 4.550 0.010 0.000 0.338 208 Y C 1.554 177.462 175.900 0.013 0.000 1.245 208 Y CA -0.004 58.101 58.100 0.008 0.000 1.667 208 Y CB 0.140 38.600 38.460 -0.000 0.000 1.568 208 Y HN 0.224 nan 8.280 nan 0.000 0.471 209 S N 0.916 116.536 115.700 -0.134 0.000 2.489 209 S HA -0.117 4.359 4.470 0.011 0.000 0.228 209 S C 1.182 175.643 174.600 -0.232 0.000 0.995 209 S CA 0.681 58.844 58.200 -0.062 0.000 0.934 209 S CB -0.167 63.000 63.200 -0.056 0.000 0.771 209 S HN 0.745 nan 8.310 nan 0.000 0.522 210 E N 1.614 121.483 120.200 -0.551 0.000 2.359 210 E HA 0.005 4.361 4.350 0.011 0.000 0.187 210 E C -0.011 176.175 176.600 -0.690 0.000 1.081 210 E CA -0.834 55.200 56.400 -0.610 0.000 0.929 210 E CB -1.091 28.268 29.700 -0.569 0.000 1.086 210 E HN 0.825 nan 8.360 nan 0.000 0.462 211 Y N 1.004 120.916 120.300 -0.648 0.000 2.683 211 Y HA 0.223 4.779 4.550 0.011 0.000 0.340 211 Y C -0.094 175.555 175.900 -0.417 0.000 1.245 211 Y CA -0.665 57.120 58.100 -0.525 0.000 1.485 211 Y CB 0.529 38.608 38.460 -0.636 0.000 1.328 211 Y HN -0.162 nan 8.280 nan 0.000 0.603 212 R N 3.515 123.899 120.500 -0.193 0.000 2.502 212 R HA 0.318 4.664 4.340 0.011 0.000 0.300 212 R C -1.974 174.409 176.300 0.139 0.000 0.984 212 R CA -0.922 55.092 56.100 -0.142 0.000 0.882 212 R CB 1.287 31.576 30.300 -0.018 0.000 1.180 212 R HN 0.646 nan 8.270 nan 0.000 0.444 213 Y N 3.416 123.836 120.300 0.200 0.000 2.712 213 Y HA 0.308 4.865 4.550 0.010 0.000 0.328 213 Y C -0.314 175.674 175.900 0.147 0.000 0.995 213 Y CA -1.293 56.936 58.100 0.214 0.000 1.283 213 Y CB 0.767 39.389 38.460 0.270 0.000 1.092 213 Y HN 0.349 nan 8.280 nan 0.000 0.519 214 L N 2.560 123.945 121.223 0.271 0.000 2.331 214 L HA 0.657 5.004 4.340 0.011 0.000 0.278 214 L C 0.807 177.783 176.870 0.176 0.000 1.106 214 L CA 0.101 55.044 54.840 0.172 0.000 0.824 214 L CB 1.145 43.282 42.059 0.129 0.000 1.142 214 L HN 0.738 nan 8.230 nan 0.000 0.443 215 G N 4.904 113.775 108.800 0.118 0.000 2.644 215 G HA2 0.627 4.593 3.960 0.011 0.000 0.300 215 G HA3 0.627 4.593 3.960 0.011 0.000 0.300 215 G C -1.058 173.857 174.900 0.026 0.000 1.395 215 G CA -0.501 44.661 45.100 0.102 0.000 0.964 215 G HN 0.410 nan 8.290 nan 0.000 0.511 216 L N 1.780 123.014 121.223 0.018 0.000 2.309 216 L HA 0.782 5.128 4.340 0.011 0.000 0.282 216 L C 0.549 177.381 176.870 -0.064 0.000 1.036 216 L CA -0.657 54.111 54.840 -0.120 0.000 0.806 216 L CB 2.066 43.882 42.059 -0.404 0.000 1.220 216 L HN 0.527 nan 8.230 nan 0.000 0.429 217 T N 1.017 115.526 114.554 -0.076 0.000 2.696 217 T HA 0.643 4.999 4.350 0.011 0.000 0.291 217 T C -1.725 172.947 174.700 -0.048 0.000 1.095 217 T CA -0.453 61.621 62.100 -0.043 0.000 1.026 217 T CB 2.044 70.891 68.868 -0.034 0.000 1.390 217 T HN 0.802 nan 8.240 nan 0.000 0.513 218 E N -0.119 120.064 120.200 -0.028 0.000 2.413 218 E HA 0.553 4.909 4.350 0.011 0.000 0.277 218 E C -2.627 173.967 176.600 -0.011 0.000 0.958 218 E CA -1.612 54.778 56.400 -0.018 0.000 0.779 218 E CB 1.274 30.966 29.700 -0.013 0.000 1.278 218 E HN 0.187 nan 8.360 nan 0.000 0.456 219 P HA -0.184 nan 4.420 nan 0.000 0.218 219 P C 1.071 178.369 177.300 -0.003 0.000 1.148 219 P CA 1.856 64.955 63.100 -0.002 0.000 0.822 219 P CB 0.144 31.851 31.700 0.011 0.000 0.784 220 S N -1.883 113.819 115.700 0.003 0.000 2.496 220 S HA -0.004 4.472 4.470 0.011 0.000 0.224 220 S C 1.743 176.344 174.600 0.001 0.000 0.996 220 S CA 0.392 58.596 58.200 0.007 0.000 0.927 220 S CB -0.996 62.213 63.200 0.015 0.000 0.774 220 S HN 0.060 nan 8.310 nan 0.000 0.524 221 I N 0.127 120.693 120.570 -0.006 0.000 4.035 221 I HA 0.383 4.559 4.170 0.011 0.000 0.321 221 I C 1.761 177.861 176.117 -0.028 0.000 1.289 221 I CA -0.101 61.188 61.300 -0.017 0.000 1.236 221 I CB 0.024 38.014 38.000 -0.015 0.000 1.076 221 I HN 0.289 nan 8.210 nan 0.000 0.418 222 I N 0.698 121.251 120.570 -0.027 0.000 2.194 222 I HA -0.345 3.831 4.170 0.011 0.000 0.246 222 I C 2.397 178.489 176.117 -0.042 0.000 1.093 222 I CA 1.868 63.145 61.300 -0.038 0.000 1.355 222 I CB 0.027 38.000 38.000 -0.045 0.000 1.046 222 I HN 0.308 nan 8.210 nan 0.000 0.413 223 A N 0.226 123.024 122.820 -0.037 0.000 1.929 223 A HA -0.034 4.292 4.320 0.011 0.000 0.216 223 A C 2.418 179.986 177.584 -0.027 0.000 1.176 223 A CA 1.357 53.374 52.037 -0.033 0.000 0.628 223 A CB -0.799 18.187 19.000 -0.023 0.000 0.816 223 A HN 0.538 nan 8.150 nan 0.000 0.444 224 A N -0.775 122.023 122.820 -0.037 0.000 1.969 224 A HA 0.016 4.342 4.320 0.011 0.000 0.218 224 A C 0.992 178.525 177.584 -0.085 0.000 1.169 224 A CA 1.269 53.269 52.037 -0.062 0.000 0.635 224 A CB -0.093 18.857 19.000 -0.082 0.000 0.810 224 A HN 0.506 nan 8.150 nan 0.000 0.445 225 E N -0.287 119.873 120.200 -0.068 0.000 2.914 225 E HA 0.269 4.625 4.350 0.011 0.000 0.246 225 E C -2.926 173.660 176.600 -0.023 0.000 1.146 225 E CA -1.970 54.398 56.400 -0.054 0.000 0.803 225 E CB 1.747 31.404 29.700 -0.071 0.000 1.409 225 E HN 0.236 nan 8.360 nan 0.000 0.392 226 P HA 0.173 nan 4.420 nan 0.000 0.279 226 P C -2.570 174.734 177.300 0.008 0.000 1.239 226 P CA -1.788 61.304 63.100 -0.013 0.000 0.789 226 P CB 0.213 31.910 31.700 -0.006 0.000 0.933 227 P HA -0.043 nan 4.420 nan 0.000 0.267 227 P C -0.081 177.286 177.300 0.112 0.000 1.205 227 P CA 0.235 63.338 63.100 0.005 0.000 0.765 227 P CB 0.353 31.939 31.700 -0.190 0.000 0.828 228 N N 4.588 123.369 118.700 0.134 0.000 2.458 228 N HA -0.007 4.739 4.740 0.011 0.000 0.258 228 N C -1.153 174.518 175.510 0.268 0.000 1.219 228 N CA -1.184 51.962 53.050 0.160 0.000 0.902 228 N CB 0.609 39.172 38.487 0.127 0.000 1.076 228 N HN 0.271 nan 8.380 nan 0.000 0.455 229 P HA -0.112 nan 4.420 nan 0.000 0.225 229 P C 1.603 178.956 177.300 0.088 0.000 1.148 229 P CA 0.701 63.830 63.100 0.048 0.000 0.779 229 P CB 0.272 31.954 31.700 -0.030 0.000 0.780 230 I N -0.251 120.417 120.570 0.164 0.000 2.454 230 I HA -0.109 4.067 4.170 0.011 0.000 0.254 230 I C 0.286 176.627 176.117 0.373 0.000 1.156 230 I CA 0.585 62.026 61.300 0.235 0.000 1.433 230 I CB 0.091 38.197 38.000 0.178 0.000 1.082 230 I HN -0.291 nan 8.210 nan 0.000 0.432 231 V N 4.142 124.271 119.914 0.358 0.000 2.475 231 V HA -0.103 4.023 4.120 0.011 0.000 0.292 231 V C 1.001 177.355 176.094 0.433 0.000 1.003 231 V CA 0.557 63.099 62.300 0.403 0.000 1.120 231 V CB 0.011 32.008 31.823 0.289 0.000 0.937 231 V HN 0.572 nan 8.190 nan 0.000 0.476 232 N N 3.578 122.476 118.700 0.330 0.000 2.280 232 N HA 0.012 4.758 4.740 0.011 0.000 0.192 232 N C 0.245 175.822 175.510 0.111 0.000 1.109 232 N CA 0.081 53.232 53.050 0.168 0.000 0.855 232 N CB 0.514 39.005 38.487 0.008 0.000 0.974 232 N HN 0.774 nan 8.380 nan 0.000 0.482 233 E N 0.543 120.824 120.200 0.135 0.000 2.460 233 E HA 0.208 4.565 4.350 0.011 0.000 0.249 233 E C -1.581 175.056 176.600 0.062 0.000 0.962 233 E CA -0.636 55.809 56.400 0.075 0.000 0.787 233 E CB 1.434 31.153 29.700 0.032 0.000 1.341 233 E HN 0.097 nan 8.360 nan 0.000 0.407 234 L N 3.545 124.789 121.223 0.035 0.000 2.292 234 L HA 0.429 4.775 4.340 0.011 0.000 0.284 234 L C -1.179 175.663 176.870 -0.047 0.000 1.065 234 L CA -0.487 54.314 54.840 -0.066 0.000 0.806 234 L CB 1.257 43.166 42.059 -0.251 0.000 1.175 234 L HN 0.168 nan 8.230 nan 0.000 0.431 235 V N 6.275 126.152 119.914 -0.062 0.000 2.531 235 V HA 0.492 4.618 4.120 0.011 0.000 0.301 235 V C 0.058 176.110 176.094 -0.070 0.000 1.034 235 V CA -0.529 61.731 62.300 -0.067 0.000 0.865 235 V CB 1.454 33.227 31.823 -0.084 0.000 0.995 235 V HN 0.662 nan 8.190 nan 0.000 0.424 239 D N -1.293 119.121 120.400 0.023 0.000 2.664 239 D HA 0.319 4.966 4.640 0.011 0.000 0.292 239 D C 0.724 177.030 176.300 0.010 0.000 1.214 239 D CA -0.926 53.087 54.000 0.022 0.000 0.932 239 D CB 0.275 41.097 40.800 0.037 0.000 1.420 239 D HN -0.278 nan 8.370 nan 0.000 0.471 240 I N -0.071 120.508 120.570 0.016 0.000 2.151 240 I HA -0.212 3.964 4.170 0.011 0.000 0.243 240 I C 1.775 177.882 176.117 -0.018 0.000 1.080 240 I CA 1.692 62.994 61.300 0.003 0.000 1.339 240 I CB -1.008 37.008 38.000 0.026 0.000 1.039 240 I HN 0.543 nan 8.210 nan 0.000 0.409 241 E N 0.685 120.898 120.200 0.022 0.000 2.150 241 E HA -0.156 4.201 4.350 0.011 0.000 0.193 241 E C 2.176 178.794 176.600 0.030 0.000 0.985 241 E CA 0.945 57.367 56.400 0.037 0.000 0.814 241 E CB -0.093 29.676 29.700 0.115 0.000 0.752 241 E HN 0.410 nan 8.360 nan 0.000 0.466 242 K N -0.059 120.360 120.400 0.032 0.000 2.167 242 K HA -0.009 4.317 4.320 0.011 0.000 0.203 242 K C 2.155 178.738 176.600 -0.029 0.000 1.052 242 K CA 0.634 56.940 56.287 0.033 0.000 0.956 242 K CB 0.025 32.553 32.500 0.048 0.000 0.735 242 K HN -0.048 nan 8.250 nan 0.000 0.451 243 R N 1.278 121.730 120.500 -0.079 0.000 2.081 243 R HA -0.091 4.255 4.340 0.011 0.000 0.235 243 R C 2.066 178.242 176.300 -0.207 0.000 1.131 243 R CA 1.109 57.091 56.100 -0.196 0.000 0.960 243 R CB -0.186 30.009 30.300 -0.175 0.000 0.856 243 R HN 0.113 nan 8.270 nan 0.000 0.436 244 L N 0.308 121.457 121.223 -0.123 0.000 2.046 244 L HA -0.161 4.185 4.340 0.011 0.000 0.208 244 L C 2.598 179.438 176.870 -0.050 0.000 1.077 244 L CA 1.720 56.431 54.840 -0.214 0.000 0.747 244 L CB -0.482 41.034 42.059 -0.905 0.000 0.896 244 L HN 0.373 nan 8.230 nan 0.000 0.432 245 E N 0.236 120.459 120.200 0.039 0.000 2.077 245 E HA -0.244 4.113 4.350 0.011 0.000 0.193 245 E C 2.218 178.869 176.600 0.085 0.000 0.989 245 E CA 1.229 57.732 56.400 0.172 0.000 0.800 245 E CB -0.011 29.787 29.700 0.163 0.000 0.746 245 E HN 0.443 nan 8.360 nan 0.000 0.452 246 A N 0.365 123.195 122.820 0.016 0.000 1.908 246 A HA -0.183 4.143 4.320 0.011 0.000 0.218 246 A C 1.895 179.473 177.584 -0.009 0.000 1.181 246 A CA 1.386 53.407 52.037 -0.028 0.000 0.627 246 A CB -0.915 18.012 19.000 -0.121 0.000 0.818 246 A HN 0.338 nan 8.150 nan 0.000 0.445 247 F N 0.118 120.113 119.950 0.075 0.000 2.043 247 F HA -0.233 4.301 4.527 0.011 0.000 0.297 247 F C 2.671 178.475 175.800 0.008 0.000 1.121 247 F CA 2.039 60.095 58.000 0.094 0.000 1.199 247 F CB -0.989 38.210 39.000 0.332 0.000 0.968 247 F HN 0.199 nan 8.300 nan 0.000 0.478 248 V N -1.886 118.200 119.914 0.286 0.000 2.871 248 V HA 0.036 4.163 4.120 0.011 0.000 0.256 248 V C 1.447 177.508 176.094 -0.056 0.000 1.082 248 V CA 0.440 62.820 62.300 0.134 0.000 1.105 248 V CB -0.561 31.414 31.823 0.253 0.000 0.713 248 V HN 0.067 nan 8.190 nan 0.000 0.473 252 H N 0.952 119.997 119.070 -0.043 0.000 2.885 252 H HA 0.475 5.038 4.556 0.011 0.000 0.260 252 H C 1.062 176.352 175.328 -0.063 0.000 0.985 252 H CA 0.659 56.684 56.048 -0.038 0.000 1.210 252 H CB 1.363 31.110 29.762 -0.025 0.000 1.466 252 H HN 0.992 nan 8.280 nan 0.000 0.493 253 G N 0.226 109.021 108.800 -0.008 0.000 2.692 253 G HA2 0.544 4.510 3.960 0.011 0.000 0.291 253 G HA3 0.544 4.510 3.960 0.011 0.000 0.291 253 G C -1.616 173.180 174.900 -0.173 0.000 1.423 253 G CA -0.650 44.406 45.100 -0.074 0.000 0.843 253 G HN 0.041 nan 8.290 nan 0.000 0.486 254 I N 0.994 121.440 120.570 -0.207 0.000 2.447 254 I HA 0.403 4.579 4.170 0.011 0.000 0.287 254 I C -0.768 175.183 176.117 -0.277 0.000 1.023 254 I CA -0.573 60.524 61.300 -0.339 0.000 1.083 254 I CB 2.075 39.829 38.000 -0.411 0.000 1.245 254 I HN 0.219 nan 8.210 nan 0.000 0.434 255 I N 6.827 127.197 120.570 -0.334 0.000 2.354 255 I HA 0.429 4.606 4.170 0.011 0.000 0.292 255 I C -0.396 175.494 176.117 -0.378 0.000 0.989 255 I CA -0.456 60.623 61.300 -0.367 0.000 1.188 255 I CB 1.808 39.544 38.000 -0.440 0.000 1.342 255 I HN 0.371 nan 8.210 nan 0.000 0.457 256 I N 6.516 126.916 120.570 -0.283 0.000 2.382 256 I HA 0.349 4.526 4.170 0.011 0.000 0.286 256 I C -0.542 175.539 176.117 -0.060 0.000 1.002 256 I CA -0.392 60.867 61.300 -0.069 0.000 1.135 256 I CB 1.001 39.080 38.000 0.131 0.000 1.288 256 I HN 0.294 nan 8.210 nan 0.000 0.448 257 F N 6.295 126.368 119.950 0.205 0.000 2.380 257 F HA 0.492 5.026 4.527 0.011 0.000 0.319 257 F C -1.908 173.964 175.800 0.120 0.000 1.113 257 F CA -2.347 55.780 58.000 0.212 0.000 1.056 257 F CB -0.096 38.965 39.000 0.103 0.000 1.289 257 F HN 0.205 nan 8.300 nan 0.000 0.515 258 P HA 0.294 nan 4.420 nan 0.000 0.267 258 P C -0.343 176.754 177.300 -0.338 0.000 1.200 258 P CA 0.183 62.950 63.100 -0.554 0.000 0.772 258 P CB 0.496 31.552 31.700 -1.073 0.000 0.855 259 G N 0.267 108.850 108.800 -0.361 0.000 2.490 259 G HA2 0.554 4.521 3.960 0.011 0.000 0.297 259 G HA3 0.554 4.521 3.960 0.011 0.000 0.297 259 G C -0.570 173.998 174.900 -0.554 0.000 1.368 259 G CA -0.187 44.719 45.100 -0.323 0.000 0.795 259 G HN 0.618 nan 8.290 nan 0.000 0.483 260 G N -0.827 107.574 108.800 -0.666 0.000 2.630 260 G HA2 0.622 4.588 3.960 0.011 0.000 0.223 260 G HA3 0.622 4.588 3.960 0.011 0.000 0.223 260 G C -0.720 173.495 174.900 -1.143 0.000 1.434 260 G CA -0.092 44.291 45.100 -1.195 0.000 1.057 260 G HN 0.460 nan 8.290 nan 0.000 0.570 261 P HA -0.070 nan 4.420 nan 0.000 0.218 261 P C 1.737 178.871 177.300 -0.277 0.000 1.148 261 P CA 1.824 64.743 63.100 -0.301 0.000 0.822 261 P CB -0.157 31.584 31.700 0.069 0.000 0.784 262 G N -0.676 107.987 108.800 -0.229 0.000 2.430 262 G HA2 -0.128 3.839 3.960 0.011 0.000 0.216 262 G HA3 -0.128 3.839 3.960 0.011 0.000 0.216 262 G C 1.415 176.143 174.900 -0.285 0.000 1.146 262 G CA 0.932 45.922 45.100 -0.184 0.000 0.793 262 G HN 0.205 nan 8.290 nan 0.000 0.537 263 T N 1.399 115.767 114.554 -0.309 0.000 2.942 263 T HA 0.186 4.543 4.350 0.011 0.000 0.265 263 T C 2.800 177.321 174.700 -0.299 0.000 1.062 263 T CA 1.025 62.949 62.100 -0.294 0.000 1.139 263 T CB -0.121 68.641 68.868 -0.177 0.000 0.883 263 T HN 0.319 nan 8.240 nan 0.000 0.468 264 A N 1.781 124.372 122.820 -0.382 0.000 1.877 264 A HA -0.141 4.186 4.320 0.011 0.000 0.216 264 A C 2.215 179.586 177.584 -0.355 0.000 1.186 264 A CA 1.821 53.587 52.037 -0.451 0.000 0.620 264 A CB -0.686 17.774 19.000 -0.899 0.000 0.822 264 A HN 0.573 nan 8.150 nan 0.000 0.443 265 E N -0.092 119.914 120.200 -0.324 0.000 2.086 265 E HA -0.290 4.066 4.350 0.011 0.000 0.200 265 E C 1.899 178.433 176.600 -0.110 0.000 1.012 265 E CA 1.860 58.218 56.400 -0.071 0.000 0.812 265 E CB -0.158 29.519 29.700 -0.040 0.000 0.743 265 E HN 0.776 nan 8.360 nan 0.000 0.453 266 E N 0.079 120.060 120.200 -0.364 0.000 2.072 266 E HA -0.171 4.185 4.350 0.011 0.000 0.190 266 E C 2.165 178.565 176.600 -0.333 0.000 0.982 266 E CA 0.765 56.747 56.400 -0.697 0.000 0.803 266 E CB -0.134 28.559 29.700 -1.679 0.000 0.755 266 E HN 0.188 nan 8.360 nan 0.000 0.453 267 L N 0.979 122.110 121.223 -0.153 0.000 2.043 267 L HA -0.205 4.141 4.340 0.011 0.000 0.212 267 L C 1.990 178.921 176.870 0.101 0.000 1.075 267 L CA 1.667 56.540 54.840 0.054 0.000 0.752 267 L CB -0.283 41.781 42.059 0.009 0.000 0.891 267 L HN 0.129 nan 8.230 nan 0.000 0.432 268 L N -2.492 118.796 121.223 0.110 0.000 2.109 268 L HA -0.190 4.156 4.340 0.011 0.000 0.207 268 L C 2.330 179.353 176.870 0.254 0.000 1.086 268 L CA 0.977 55.931 54.840 0.190 0.000 0.760 268 L CB -0.584 41.624 42.059 0.248 0.000 0.910 268 L HN 0.318 nan 8.230 nan 0.000 0.437 269 Y N 0.463 120.847 120.300 0.140 0.000 1.993 269 Y HA -0.393 4.163 4.550 0.010 0.000 0.267 269 Y C 2.470 178.405 175.900 0.058 0.000 1.155 269 Y CA 2.284 60.488 58.100 0.173 0.000 1.105 269 Y CB -0.304 38.212 38.460 0.093 0.000 0.960 269 Y HN 0.068 nan 8.280 nan 0.000 0.486 270 I N 0.022 120.713 120.570 0.201 0.000 2.226 270 I HA -0.274 3.902 4.170 0.011 0.000 0.245 270 I C 2.148 178.232 176.117 -0.055 0.000 1.100 270 I CA 1.438 62.797 61.300 0.099 0.000 1.374 270 I CB -0.692 37.510 38.000 0.336 0.000 1.057 270 I HN 0.377 nan 8.210 nan 0.000 0.413 271 L N -0.217 121.016 121.223 0.016 0.000 2.056 271 L HA -0.090 4.257 4.340 0.011 0.000 0.207 271 L C 2.531 179.354 176.870 -0.078 0.000 1.078 271 L CA 1.351 56.189 54.840 -0.004 0.000 0.749 271 L CB -1.428 40.684 42.059 0.087 0.000 0.901 271 L HN 0.383 nan 8.230 nan 0.000 0.433 272 G N 0.352 109.126 108.800 -0.043 0.000 2.422 272 G HA2 -0.138 3.828 3.960 0.011 0.000 0.218 272 G HA3 -0.138 3.828 3.960 0.011 0.000 0.218 272 G C 1.070 175.717 174.900 -0.422 0.000 1.146 272 G CA 0.181 45.270 45.100 -0.019 0.000 0.769 272 G HN 0.028 nan 8.290 nan 0.000 0.547 277 P HA -0.079 nan 4.420 nan 0.000 0.218 277 P C 0.976 178.375 177.300 0.164 0.000 1.148 277 P CA 1.077 64.220 63.100 0.071 0.000 0.822 277 P CB 0.376 32.071 31.700 -0.010 0.000 0.784 278 E N -0.952 119.453 120.200 0.340 0.000 2.401 278 E HA -0.097 4.259 4.350 0.011 0.000 0.199 278 E C 0.746 177.411 176.600 0.109 0.000 1.023 278 E CA 0.497 57.019 56.400 0.204 0.000 0.859 278 E CB -0.363 29.428 29.700 0.151 0.000 0.780 278 E HN 0.306 nan 8.360 nan 0.000 0.523 279 N N -0.271 118.495 118.700 0.110 0.000 2.230 279 N HA 0.095 4.842 4.740 0.011 0.000 0.202 279 N C 0.987 176.527 175.510 0.049 0.000 1.119 279 N CA 0.191 53.263 53.050 0.038 0.000 0.851 279 N CB 0.719 39.191 38.487 -0.025 0.000 0.990 279 N HN 0.057 nan 8.380 nan 0.000 0.497 280 A N 1.080 123.950 122.820 0.082 0.000 2.070 280 A HA -0.148 4.178 4.320 0.011 0.000 0.220 280 A C 1.631 179.246 177.584 0.052 0.000 1.159 280 A CA 1.476 53.569 52.037 0.093 0.000 0.656 280 A CB -0.145 18.907 19.000 0.086 0.000 0.800 280 A HN 0.301 nan 8.150 nan 0.000 0.453 281 D N -0.703 119.722 120.400 0.042 0.000 2.348 281 D HA -0.045 4.601 4.640 0.011 0.000 0.211 281 D C 0.226 176.403 176.300 -0.206 0.000 0.998 281 D CA 0.075 54.081 54.000 0.010 0.000 0.873 281 D CB -0.453 40.434 40.800 0.144 0.000 0.925 281 D HN 0.306 nan 8.370 nan 0.000 0.524 282 Q N 2.411 122.098 119.800 -0.189 0.000 2.262 282 Q HA 0.199 4.546 4.340 0.011 0.000 0.272 282 Q C -1.732 174.124 176.000 -0.240 0.000 1.076 282 Q CA -0.782 54.829 55.803 -0.321 0.000 0.905 282 Q CB 0.979 29.646 28.738 -0.119 0.000 1.182 282 Q HN 0.366 nan 8.270 nan 0.000 0.390 286 I N 0.878 121.450 120.570 0.004 0.000 2.410 286 I HA 0.444 4.621 4.170 0.011 0.000 0.286 286 I C -0.488 175.641 176.117 0.021 0.000 1.009 286 I CA -0.984 60.320 61.300 0.007 0.000 1.111 286 I CB 2.284 40.332 38.000 0.080 0.000 1.262 286 I HN 0.018 nan 8.210 nan 0.000 0.443 287 V N 7.224 127.107 119.914 -0.051 0.000 2.378 287 V HA 0.370 4.497 4.120 0.011 0.000 0.288 287 V C -0.181 175.836 176.094 -0.128 0.000 1.016 287 V CA -0.595 61.663 62.300 -0.071 0.000 0.840 287 V CB 1.814 33.578 31.823 -0.097 0.000 0.994 287 V HN 0.406 nan 8.190 nan 0.000 0.431 288 L N 4.624 125.768 121.223 -0.131 0.000 2.290 288 L HA 0.669 5.015 4.340 0.011 0.000 0.284 288 L C 0.368 176.949 176.870 -0.480 0.000 1.078 288 L CA 0.885 55.576 54.840 -0.249 0.000 0.815 288 L CB 1.493 43.403 42.059 -0.249 0.000 1.162 288 L HN 0.772 nan 8.230 nan 0.000 0.435 289 T N 1.981 116.322 114.554 -0.354 0.000 2.923 289 T HA 0.859 5.215 4.350 0.011 0.000 0.311 289 T C -0.695 174.113 174.700 0.180 0.000 1.183 289 T CA -0.236 61.761 62.100 -0.173 0.000 1.020 289 T CB 1.451 70.326 68.868 0.011 0.000 1.165 289 T HN 0.787 nan 8.240 nan 0.000 0.482 290 G N 3.325 112.107 108.800 -0.030 0.000 2.646 290 G HA2 0.696 4.662 3.960 0.011 0.000 0.291 290 G HA3 0.696 4.662 3.960 0.011 0.000 0.291 290 G C -3.351 170.957 174.900 -0.987 0.000 1.445 290 G CA -1.047 43.912 45.100 -0.235 0.000 0.814 290 G HN 0.585 nan 8.290 nan 0.000 0.495 291 P HA 0.148 nan 4.420 nan 0.000 0.271 291 P C 0.467 177.654 177.300 -0.189 0.000 1.233 291 P CA -0.237 62.542 63.100 -0.536 0.000 0.789 291 P CB 1.380 32.944 31.700 -0.228 0.000 0.951 292 K N 1.452 121.809 120.400 -0.072 0.000 2.089 292 K HA -0.223 4.103 4.320 0.011 0.000 0.210 292 K C 2.012 178.617 176.600 0.009 0.000 1.048 292 K CA 2.054 58.337 56.287 -0.008 0.000 0.926 292 K CB -0.758 31.750 32.500 0.014 0.000 0.714 292 K HN 0.441 nan 8.250 nan 0.000 0.448 293 Q N -0.187 119.609 119.800 -0.007 0.000 2.436 293 Q HA -0.036 4.310 4.340 0.011 0.000 0.209 293 Q C 1.419 177.426 176.000 0.012 0.000 0.965 293 Q CA 1.398 57.203 55.803 0.003 0.000 0.910 293 Q CB -0.260 28.472 28.738 -0.009 0.000 0.980 293 Q HN 0.415 nan 8.270 nan 0.000 0.491 294 S N -0.416 115.293 115.700 0.015 0.000 2.605 294 S HA 0.024 4.501 4.470 0.011 0.000 0.217 294 S C 1.489 176.218 174.600 0.216 0.000 0.958 294 S CA 0.084 58.318 58.200 0.056 0.000 0.919 294 S CB 0.231 63.419 63.200 -0.019 0.000 0.780 294 S HN 0.387 nan 8.310 nan 0.000 0.507 295 E N 1.564 121.871 120.200 0.178 0.000 2.058 295 E HA -0.152 4.205 4.350 0.011 0.000 0.194 295 E C 2.156 178.870 176.600 0.189 0.000 0.997 295 E CA 1.333 57.855 56.400 0.203 0.000 0.801 295 E CB -0.453 29.316 29.700 0.114 0.000 0.746 295 E HN 0.749 nan 8.360 nan 0.000 0.450 296 A N 0.173 123.070 122.820 0.127 0.000 1.902 296 A HA -0.212 4.115 4.320 0.011 0.000 0.217 296 A C 2.037 179.672 177.584 0.084 0.000 1.181 296 A CA 1.526 53.618 52.037 0.092 0.000 0.623 296 A CB -0.951 18.087 19.000 0.065 0.000 0.818 296 A HN 0.611 nan 8.150 nan 0.000 0.443 297 Y N -0.760 119.516 120.300 -0.040 0.000 2.165 297 Y HA -0.245 4.311 4.550 0.011 0.000 0.286 297 Y C 1.852 177.658 175.900 -0.156 0.000 1.155 297 Y CA 2.138 60.153 58.100 -0.141 0.000 1.164 297 Y CB -0.348 37.956 38.460 -0.261 0.000 0.978 297 Y HN 0.254 nan 8.280 nan 0.000 0.513 298 F N 0.117 120.127 119.950 0.100 0.000 2.293 298 F HA 0.001 4.535 4.527 0.010 0.000 0.297 298 F C 2.564 178.352 175.800 -0.020 0.000 1.089 298 F CA 1.200 59.210 58.000 0.016 0.000 1.377 298 F CB -0.617 38.454 39.000 0.118 0.000 1.051 298 F HN -0.100 nan 8.300 nan 0.000 0.511 299 R N -0.463 120.142 120.500 0.175 0.000 2.096 299 R HA -0.205 4.141 4.340 0.011 0.000 0.240 299 R C 2.577 178.904 176.300 0.045 0.000 1.139 299 R CA 1.798 57.959 56.100 0.100 0.000 0.952 299 R CB -0.719 29.627 30.300 0.077 0.000 0.854 299 R HN 0.243 nan 8.270 nan 0.000 0.436 300 S N 0.415 116.099 115.700 -0.027 0.000 2.357 300 S HA -0.109 4.368 4.470 0.011 0.000 0.221 300 S C 1.915 176.474 174.600 -0.068 0.000 1.031 300 S CA 0.878 59.039 58.200 -0.065 0.000 0.982 300 S CB -0.159 62.964 63.200 -0.128 0.000 0.853 300 S HN 0.253 nan 8.310 nan 0.000 0.458 301 L N 2.051 123.161 121.223 -0.188 0.000 2.046 301 L HA -0.035 4.311 4.340 0.011 0.000 0.208 301 L C 2.049 178.965 176.870 0.078 0.000 1.077 301 L CA 2.453 57.219 54.840 -0.123 0.000 0.747 301 L CB -0.940 40.919 42.059 -0.332 0.000 0.896 301 L HN 0.345 nan 8.230 nan 0.000 0.432 302 D N -0.601 119.869 120.400 0.115 0.000 2.123 302 D HA -0.263 4.383 4.640 0.011 0.000 0.196 302 D C 2.234 178.627 176.300 0.156 0.000 0.992 302 D CA 1.444 55.556 54.000 0.187 0.000 0.833 302 D CB -0.040 40.885 40.800 0.210 0.000 0.954 302 D HN 0.275 nan 8.370 nan 0.000 0.455 303 K N -0.993 119.476 120.400 0.115 0.000 2.026 303 K HA -0.163 4.164 4.320 0.011 0.000 0.208 303 K C 2.167 178.831 176.600 0.107 0.000 1.048 303 K CA 0.935 57.278 56.287 0.093 0.000 0.929 303 K CB -0.444 32.099 32.500 0.071 0.000 0.713 303 K HN 0.194 nan 8.250 nan 0.000 0.439 304 F N 1.639 121.586 119.950 -0.005 0.000 2.161 304 F HA -0.246 4.287 4.527 0.010 0.000 0.300 304 F C 1.832 177.652 175.800 0.032 0.000 1.089 304 F CA 1.212 59.212 58.000 -0.001 0.000 1.282 304 F CB -0.006 38.977 39.000 -0.030 0.000 1.010 304 F HN -0.002 nan 8.300 nan 0.000 0.485 305 I N 0.339 120.961 120.570 0.087 0.000 2.286 305 I HA -0.200 3.977 4.170 0.011 0.000 0.245 305 I C 2.602 178.726 176.117 0.010 0.000 1.104 305 I CA 1.933 63.258 61.300 0.042 0.000 1.397 305 I CB -1.903 36.187 38.000 0.151 0.000 1.072 305 I HN 0.291 nan 8.210 nan 0.000 0.417 306 T N -2.261 112.326 114.554 0.055 0.000 2.995 306 T HA -0.077 4.279 4.350 0.011 0.000 0.269 306 T C 1.465 176.152 174.700 -0.022 0.000 1.091 306 T CA 0.856 62.978 62.100 0.037 0.000 1.128 306 T CB -0.166 68.736 68.868 0.057 0.000 0.891 306 T HN 0.126 nan 8.240 nan 0.000 0.492 307 D N 2.030 122.391 120.400 -0.065 0.000 2.103 307 D HA -0.048 4.599 4.640 0.011 0.000 0.199 307 D C 2.656 178.870 176.300 -0.143 0.000 0.978 307 D CA 2.097 56.041 54.000 -0.093 0.000 0.829 307 D CB -0.585 40.159 40.800 -0.094 0.000 0.981 307 D HN 0.679 nan 8.370 nan 0.000 0.464 308 T N -1.081 113.317 114.554 -0.260 0.000 2.770 308 T HA 0.005 4.362 4.350 0.011 0.000 0.258 308 T C 2.172 176.793 174.700 -0.132 0.000 1.039 308 T CA 0.615 62.556 62.100 -0.266 0.000 1.143 308 T CB -0.457 68.114 68.868 -0.495 0.000 0.866 308 T HN 0.082 nan 8.240 nan 0.000 0.428 309 L N 0.503 121.671 121.223 -0.091 0.000 2.463 309 L HA 0.465 4.811 4.340 0.011 0.000 0.219 309 L C 1.436 178.310 176.870 0.007 0.000 1.088 309 L CA 0.216 55.046 54.840 -0.018 0.000 0.849 309 L CB -0.522 41.554 42.059 0.028 0.000 1.012 309 L HN 0.751 nan 8.230 nan 0.000 0.468 310 G N 0.493 109.294 108.800 0.001 0.000 2.555 310 G HA2 -0.208 3.758 3.960 0.011 0.000 0.686 310 G HA3 -0.208 3.758 3.960 0.011 0.000 0.686 310 G C 0.042 174.956 174.900 0.024 0.000 1.275 310 G CA -0.185 44.920 45.100 0.009 0.000 0.871 310 G HN 0.068 nan 8.290 nan 0.000 0.603 311 E N -0.093 120.112 120.200 0.009 0.000 2.209 311 E HA 0.045 4.401 4.350 0.011 0.000 0.196 311 E C 2.791 179.387 176.600 -0.008 0.000 0.993 311 E CA 2.492 58.890 56.400 -0.004 0.000 0.819 311 E CB -0.288 29.403 29.700 -0.016 0.000 0.745 311 E HN 1.178 nan 8.360 nan 0.000 0.477 312 A N 0.442 123.270 122.820 0.014 0.000 2.076 312 A HA -0.103 4.224 4.320 0.011 0.000 0.220 312 A C 2.296 179.948 177.584 0.113 0.000 1.160 312 A CA 1.548 53.606 52.037 0.036 0.000 0.653 312 A CB -0.669 18.363 19.000 0.052 0.000 0.801 312 A HN 0.365 nan 8.150 nan 0.000 0.455 313 A N -0.697 122.207 122.820 0.139 0.000 2.015 313 A HA -0.104 4.223 4.320 0.011 0.000 0.219 313 A C 2.199 179.899 177.584 0.194 0.000 1.163 313 A CA 1.337 53.528 52.037 0.257 0.000 0.646 313 A CB -0.393 18.752 19.000 0.242 0.000 0.806 313 A HN 0.479 nan 8.150 nan 0.000 0.448 314 R N 0.243 120.708 120.500 -0.057 0.000 2.240 314 R HA -0.059 4.287 4.340 0.011 0.000 0.203 314 R C 1.891 177.901 176.300 -0.484 0.000 1.011 314 R CA 1.215 57.062 56.100 -0.422 0.000 1.007 314 R CB -0.108 30.024 30.300 -0.280 0.000 0.911 314 R HN 0.728 nan 8.270 nan 0.000 0.468 315 K N -0.827 119.362 120.400 -0.351 0.000 2.504 315 K HA -0.095 4.231 4.320 0.011 0.000 0.195 315 K C 0.561 176.890 176.600 -0.452 0.000 1.036 315 K CA 1.138 57.177 56.287 -0.414 0.000 0.984 315 K CB 0.023 32.271 32.500 -0.420 0.000 0.788 315 K HN 0.307 nan 8.250 nan 0.000 0.488 316 H N -0.416 118.592 119.070 -0.104 0.000 2.575 316 H HA 0.092 4.655 4.556 0.011 0.000 0.267 316 H C -0.301 175.087 175.328 0.101 0.000 0.966 316 H CA 0.120 56.175 56.048 0.010 0.000 1.165 316 H CB 0.100 29.907 29.762 0.075 0.000 1.433 316 H HN 0.346 nan 8.280 nan 0.000 0.544 317 Y N -0.635 119.699 120.300 0.057 0.000 2.615 317 Y HA 0.581 5.137 4.550 0.010 0.000 0.341 317 Y C -0.531 175.355 175.900 -0.022 0.000 1.089 317 Y CA -1.515 56.595 58.100 0.016 0.000 1.049 317 Y CB 1.180 39.661 38.460 0.037 0.000 1.296 317 Y HN -0.098 nan 8.280 nan 0.000 0.470 318 S N 1.166 116.933 115.700 0.110 0.000 2.599 318 S HA 0.794 5.270 4.470 0.011 0.000 0.294 318 S C -1.197 173.454 174.600 0.086 0.000 1.094 318 S CA -0.848 57.373 58.200 0.034 0.000 0.931 318 S CB 1.769 64.948 63.200 -0.035 0.000 1.093 318 S HN 0.683 nan 8.310 nan 0.000 0.488 319 I N 1.449 122.025 120.570 0.011 0.000 2.354 319 I HA 0.598 4.775 4.170 0.011 0.000 0.292 319 I C -0.007 176.030 176.117 -0.134 0.000 0.989 319 I CA -0.628 60.595 61.300 -0.128 0.000 1.188 319 I CB 1.558 39.479 38.000 -0.132 0.000 1.342 319 I HN 0.880 nan 8.210 nan 0.000 0.457 320 A N 7.926 130.642 122.820 -0.174 0.000 2.285 320 A HA 0.692 5.018 4.320 0.011 0.000 0.310 320 A C -0.618 176.914 177.584 -0.086 0.000 1.266 320 A CA -0.492 51.490 52.037 -0.091 0.000 0.832 320 A CB 0.424 19.399 19.000 -0.042 0.000 1.163 320 A HN 0.495 nan 8.150 nan 0.000 0.499 321 I N 1.883 122.423 120.570 -0.051 0.000 2.331 321 I HA 0.236 4.412 4.170 0.011 0.000 0.292 321 I C 0.551 176.692 176.117 0.040 0.000 0.998 321 I CA 0.202 61.485 61.300 -0.029 0.000 1.267 321 I CB 0.552 38.548 38.000 -0.007 0.000 1.386 321 I HN 0.930 nan 8.210 nan 0.000 0.476 322 D N 3.967 124.404 120.400 0.061 0.000 2.772 322 D HA -0.239 4.408 4.640 0.011 0.000 0.233 322 D C -0.182 176.260 176.300 0.237 0.000 1.143 322 D CA 0.803 54.914 54.000 0.185 0.000 0.700 322 D CB -0.654 40.198 40.800 0.087 0.000 1.076 322 D HN 0.571 nan 8.370 nan 0.000 0.430 323 N N -0.716 118.151 118.700 0.279 0.000 2.685 323 N HA 0.246 4.993 4.740 0.011 0.000 0.252 323 N C -2.229 173.344 175.510 0.104 0.000 1.261 323 N CA -1.466 51.671 53.050 0.145 0.000 0.768 323 N CB 1.316 39.849 38.487 0.078 0.000 1.304 323 N HN -0.093 nan 8.380 nan 0.000 0.536 324 P HA -0.041 nan 4.420 nan 0.000 0.216 324 P C 1.096 178.353 177.300 -0.073 0.000 1.150 324 P CA 1.034 64.034 63.100 -0.167 0.000 0.837 324 P CB 0.412 31.921 31.700 -0.320 0.000 0.786 325 A N -0.137 122.659 122.820 -0.041 0.000 1.933 325 A HA -0.234 4.093 4.320 0.011 0.000 0.218 325 A C 2.349 179.917 177.584 -0.027 0.000 1.175 325 A CA 1.953 53.972 52.037 -0.031 0.000 0.628 325 A CB -1.238 17.752 19.000 -0.017 0.000 0.814 325 A HN 0.122 nan 8.150 nan 0.000 0.444 326 E N 0.174 120.366 120.200 -0.012 0.000 2.072 326 E HA -0.012 4.345 4.350 0.011 0.000 0.191 326 E C 2.035 178.621 176.600 -0.024 0.000 0.985 326 E CA 1.415 57.806 56.400 -0.014 0.000 0.801 326 E CB -0.472 29.226 29.700 -0.003 0.000 0.750 326 E HN 0.459 nan 8.360 nan 0.000 0.452 327 A N 0.669 123.476 122.820 -0.020 0.000 1.908 327 A HA -0.093 4.234 4.320 0.011 0.000 0.218 327 A C 2.400 179.949 177.584 -0.057 0.000 1.181 327 A CA 2.138 54.150 52.037 -0.041 0.000 0.627 327 A CB -0.922 18.059 19.000 -0.032 0.000 0.818 327 A HN 0.367 nan 8.150 nan 0.000 0.445 328 A N -0.905 121.882 122.820 -0.055 0.000 1.968 328 A HA -0.046 4.281 4.320 0.011 0.000 0.217 328 A C 2.225 179.775 177.584 -0.057 0.000 1.169 328 A CA 1.371 53.371 52.037 -0.062 0.000 0.638 328 A CB -0.400 18.558 19.000 -0.068 0.000 0.812 328 A HN 0.512 nan 8.150 nan 0.000 0.446 329 R N -0.429 120.042 120.500 -0.049 0.000 2.066 329 R HA 0.014 4.360 4.340 0.011 0.000 0.232 329 R C 0.570 176.844 176.300 -0.043 0.000 1.131 329 R CA 0.646 56.719 56.100 -0.044 0.000 0.955 329 R CB -0.427 29.851 30.300 -0.036 0.000 0.851 329 R HN 0.523 nan 8.270 nan 0.000 0.432 333 N N 2.685 121.358 118.700 -0.045 0.000 2.364 333 N HA 0.169 4.915 4.740 0.011 0.000 0.183 333 N C 0.785 176.272 175.510 -0.038 0.000 1.022 333 N CA 1.092 54.118 53.050 -0.040 0.000 0.883 333 N CB -0.571 37.895 38.487 -0.035 0.000 0.965 333 N HN 0.654 nan 8.380 nan 0.000 0.438 337 L N -0.021 121.195 121.223 -0.010 0.000 2.056 337 L HA -0.089 4.258 4.340 0.011 0.000 0.207 337 L C 2.085 178.983 176.870 0.048 0.000 1.078 337 L CA 1.109 55.958 54.840 0.016 0.000 0.749 337 L CB -0.526 41.532 42.059 -0.002 0.000 0.901 337 L HN -0.120 nan 8.230 nan 0.000 0.433 338 V N -0.620 119.307 119.914 0.022 0.000 2.358 338 V HA -0.246 3.881 4.120 0.011 0.000 0.246 338 V C 2.677 178.833 176.094 0.103 0.000 1.047 338 V CA 1.521 63.858 62.300 0.062 0.000 1.035 338 V CB -0.633 31.206 31.823 0.026 0.000 0.658 338 V HN 0.397 nan 8.190 nan 0.000 0.452 339 R N -0.214 120.288 120.500 0.003 0.000 2.080 339 R HA -0.249 4.097 4.340 0.011 0.000 0.236 339 R C 2.463 178.876 176.300 0.189 0.000 1.137 339 R CA 2.233 58.345 56.100 0.019 0.000 0.943 339 R CB -0.338 29.873 30.300 -0.148 0.000 0.846 339 R HN 0.458 nan 8.270 nan 0.000 0.431 340 Q N -0.261 119.612 119.800 0.122 0.000 2.124 340 Q HA -0.186 4.160 4.340 0.011 0.000 0.202 340 Q C 1.930 178.012 176.000 0.136 0.000 0.977 340 Q CA 1.700 57.574 55.803 0.119 0.000 0.850 340 Q CB -0.489 28.298 28.738 0.082 0.000 0.901 340 Q HN 0.464 nan 8.270 nan 0.000 0.429 341 H N -0.346 118.769 119.070 0.074 0.000 2.389 341 H HA -0.034 4.528 4.556 0.010 0.000 0.299 341 H C 1.498 176.880 175.328 0.090 0.000 1.081 341 H CA 1.324 57.414 56.048 0.070 0.000 1.345 341 H CB 0.445 30.242 29.762 0.059 0.000 1.393 341 H HN 0.126 nan 8.280 nan 0.000 0.520 342 R N 0.951 121.539 120.500 0.148 0.000 2.092 342 R HA -0.053 4.294 4.340 0.011 0.000 0.231 342 R C 2.353 178.658 176.300 0.007 0.000 1.119 342 R CA 0.450 56.614 56.100 0.106 0.000 0.970 342 R CB -0.220 30.251 30.300 0.285 0.000 0.864 342 R HN 0.399 nan 8.270 nan 0.000 0.440 343 K N 0.730 121.158 120.400 0.047 0.000 2.057 343 K HA -0.133 4.193 4.320 0.011 0.000 0.207 343 K C 1.495 178.069 176.600 -0.043 0.000 1.049 343 K CA 1.341 57.624 56.287 -0.007 0.000 0.931 343 K CB -0.105 32.425 32.500 0.051 0.000 0.714 343 K HN 0.096 nan 8.250 nan 0.000 0.440 344 D N 0.728 121.092 120.400 -0.061 0.000 2.178 344 D HA -0.094 4.552 4.640 0.011 0.000 0.201 344 D C 1.347 177.567 176.300 -0.133 0.000 0.980 344 D CA 1.065 55.011 54.000 -0.089 0.000 0.842 344 D CB 0.121 40.873 40.800 -0.081 0.000 0.948 344 D HN 0.073 nan 8.370 nan 0.000 0.472 345 K N 0.490 120.771 120.400 -0.200 0.000 2.387 345 K HA 0.074 4.401 4.320 0.011 0.000 0.198 345 K C -0.016 176.534 176.600 -0.083 0.000 1.022 345 K CA -0.102 56.091 56.287 -0.156 0.000 1.128 345 K CB 0.673 33.044 32.500 -0.215 0.000 0.853 345 K HN 0.145 nan 8.250 nan 0.000 0.523 346 E N 1.735 121.890 120.200 -0.075 0.000 2.440 346 E HA -0.202 4.155 4.350 0.011 0.000 0.246 346 E C -0.383 176.191 176.600 -0.044 0.000 1.165 346 E CA 0.556 56.917 56.400 -0.064 0.000 0.726 346 E CB -0.603 29.061 29.700 -0.061 0.000 1.271 346 E HN 0.247 nan 8.360 nan 0.000 0.397 347 D N -0.973 119.417 120.400 -0.017 0.000 2.385 347 D HA 0.586 5.233 4.640 0.011 0.000 0.254 347 D C -0.115 176.224 176.300 0.065 0.000 1.053 347 D CA 0.086 54.131 54.000 0.074 0.000 0.992 347 D CB 1.086 41.961 40.800 0.124 0.000 1.145 347 D HN 0.155 nan 8.370 nan 0.000 0.523 348 A N 1.187 124.131 122.820 0.207 0.000 2.407 348 A HA 0.106 4.433 4.320 0.011 0.000 0.248 348 A C 0.397 178.121 177.584 0.234 0.000 1.082 348 A CA -0.002 52.151 52.037 0.193 0.000 0.785 348 A CB 0.017 19.243 19.000 0.377 0.000 1.020 348 A HN 0.612 nan 8.150 nan 0.000 0.489 349 Y N 1.323 121.734 120.300 0.185 0.000 2.145 349 Y HA -0.110 4.447 4.550 0.011 0.000 0.286 349 Y C 2.794 178.878 175.900 0.306 0.000 1.145 349 Y CA 1.989 60.195 58.100 0.177 0.000 1.148 349 Y CB -0.716 37.801 38.460 0.096 0.000 0.981 349 Y HN 0.580 nan 8.280 nan 0.000 0.507 350 S N -1.503 114.465 115.700 0.446 0.000 2.496 350 S HA 0.038 4.515 4.470 0.011 0.000 0.224 350 S C -0.250 174.563 174.600 0.354 0.000 0.996 350 S CA 0.253 58.682 58.200 0.382 0.000 0.927 350 S CB -0.191 63.188 63.200 0.299 0.000 0.774 350 S HN 0.218 nan 8.310 nan 0.000 0.524 351 F N 1.858 121.893 119.950 0.142 0.000 2.730 351 F HA 0.382 4.915 4.527 0.010 0.000 0.335 351 F C -0.709 175.045 175.800 -0.077 0.000 1.212 351 F CA -1.124 56.859 58.000 -0.029 0.000 1.016 351 F CB 0.980 39.940 39.000 -0.067 0.000 1.290 351 F HN -0.208 nan 8.300 nan 0.000 0.495 352 N N 5.236 123.667 118.700 -0.448 0.000 2.895 352 N HA 0.016 4.763 4.740 0.011 0.000 0.277 352 N C 0.606 175.949 175.510 -0.278 0.000 1.185 352 N CA 0.018 52.936 53.050 -0.221 0.000 1.106 352 N CB -0.023 38.356 38.487 -0.180 0.000 1.422 352 N HN 0.796 nan 8.380 nan 0.000 0.521 353 W N 0.881 122.165 121.300 -0.026 0.000 2.350 353 W HA -0.178 4.488 4.660 0.009 0.000 0.289 353 W C 2.447 178.956 176.519 -0.016 0.000 1.215 353 W CA 1.001 58.361 57.345 0.025 0.000 1.236 353 W CB -0.093 29.409 29.460 0.070 0.000 1.130 353 W HN 0.511 nan 8.180 nan 0.000 0.541 354 S N -0.142 115.681 115.700 0.205 0.000 2.496 354 S HA -0.027 4.449 4.470 0.011 0.000 0.224 354 S C 0.848 175.485 174.600 0.062 0.000 0.996 354 S CA -0.117 58.158 58.200 0.126 0.000 0.927 354 S CB -0.426 62.838 63.200 0.106 0.000 0.774 354 S HN 0.039 nan 8.310 nan 0.000 0.524 355 L N 2.880 124.116 121.223 0.021 0.000 2.584 355 L HA 0.332 4.678 4.340 0.011 0.000 0.272 355 L C 0.038 176.859 176.870 -0.082 0.000 1.195 355 L CA 0.321 55.135 54.840 -0.044 0.000 0.920 355 L CB 0.163 42.170 42.059 -0.088 0.000 1.173 355 L HN 0.143 nan 8.230 nan 0.000 0.489 356 K N 5.935 126.246 120.400 -0.148 0.000 2.285 356 K HA 0.437 4.764 4.320 0.011 0.000 0.286 356 K C -1.006 175.434 176.600 -0.267 0.000 1.072 356 K CA 0.166 56.308 56.287 -0.242 0.000 0.913 356 K CB 0.110 32.329 32.500 -0.468 0.000 1.067 356 K HN 0.601 nan 8.250 nan 0.000 0.479 357 I N 4.716 125.196 120.570 -0.151 0.000 2.390 357 I HA 0.192 4.369 4.170 0.011 0.000 0.283 357 I C 0.124 176.257 176.117 0.027 0.000 1.016 357 I CA -0.849 60.390 61.300 -0.102 0.000 1.151 357 I CB 1.407 39.388 38.000 -0.032 0.000 1.293 357 I HN 0.494 nan 8.210 nan 0.000 0.458 358 E N 7.854 128.124 120.200 0.117 0.000 2.383 358 E HA 0.095 4.451 4.350 0.011 0.000 0.264 358 E C -1.495 175.250 176.600 0.242 0.000 1.050 358 E CA -1.472 55.055 56.400 0.212 0.000 0.896 358 E CB 0.741 30.628 29.700 0.312 0.000 0.982 358 E HN 0.349 nan 8.360 nan 0.000 0.424 359 P HA -0.213 nan 4.420 nan 0.000 0.220 359 P C 0.950 178.313 177.300 0.105 0.000 1.144 359 P CA 1.295 64.475 63.100 0.133 0.000 0.800 359 P CB 0.195 31.954 31.700 0.099 0.000 0.772 360 E N -0.474 119.757 120.200 0.052 0.000 2.204 360 E HA -0.165 4.192 4.350 0.011 0.000 0.195 360 E C 1.467 177.944 176.600 -0.204 0.000 0.990 360 E CA 1.055 57.388 56.400 -0.111 0.000 0.821 360 E CB -1.072 28.483 29.700 -0.242 0.000 0.750 360 E HN 0.294 nan 8.360 nan 0.000 0.477 361 F N 1.141 121.131 119.950 0.068 0.000 2.698 361 F HA 0.154 4.687 4.527 0.011 0.000 0.295 361 F C 2.500 178.430 175.800 0.218 0.000 1.124 361 F CA 0.456 58.527 58.000 0.118 0.000 1.426 361 F CB 0.205 39.187 39.000 -0.030 0.000 1.120 361 F HN -0.082 nan 8.300 nan 0.000 0.583 362 Q N -0.296 119.683 119.800 0.298 0.000 2.297 362 Q HA 0.056 4.402 4.340 0.011 0.000 0.203 362 Q C 0.438 176.544 176.000 0.177 0.000 0.931 362 Q CA 0.004 55.950 55.803 0.238 0.000 0.885 362 Q CB 0.232 29.086 28.738 0.194 0.000 0.991 362 Q HN 0.213 nan 8.270 nan 0.000 0.498 363 L N 3.147 124.455 121.223 0.142 0.000 2.500 363 L HA 0.173 4.519 4.340 0.011 0.000 0.272 363 L C -2.449 174.503 176.870 0.136 0.000 1.149 363 L CA -1.592 53.319 54.840 0.119 0.000 0.897 363 L CB 0.387 42.501 42.059 0.091 0.000 1.178 363 L HN -0.168 nan 8.230 nan 0.000 0.473 364 P HA 0.018 nan 4.420 nan 0.000 0.262 364 P C -1.230 176.167 177.300 0.162 0.000 1.199 364 P CA 0.236 63.412 63.100 0.127 0.000 0.763 364 P CB 0.084 31.834 31.700 0.083 0.000 0.790 365 F N 3.499 123.454 119.950 0.009 0.000 2.410 365 F HA 0.292 4.824 4.527 0.009 0.000 0.349 365 F C 0.284 176.071 175.800 -0.022 0.000 1.117 365 F CA -0.780 57.211 58.000 -0.015 0.000 1.104 365 F CB 1.011 39.996 39.000 -0.025 0.000 1.122 365 F HN 0.217 nan 8.300 nan 0.000 0.483 366 E N 7.512 127.341 120.200 -0.618 0.000 2.063 366 E HA 0.314 4.671 4.350 0.011 0.000 0.265 366 E C -2.508 173.573 176.600 -0.864 0.000 0.919 366 E CA -2.145 53.938 56.400 -0.527 0.000 0.756 366 E CB 0.833 30.365 29.700 -0.280 0.000 1.120 366 E HN 0.288 nan 8.360 nan 0.000 0.414 367 P HA 0.015 nan 4.420 nan 0.000 0.269 367 P C -0.932 176.058 177.300 -0.516 0.000 1.263 367 P CA -0.029 62.653 63.100 -0.696 0.000 0.813 367 P CB 0.367 31.856 31.700 -0.352 0.000 0.868 368 N N 2.083 120.471 118.700 -0.520 0.000 3.100 368 N HA 0.216 4.963 4.740 0.011 0.000 0.344 368 N C 0.468 175.731 175.510 -0.412 0.000 1.413 368 N CA -0.617 52.252 53.050 -0.301 0.000 0.752 368 N CB 0.709 39.168 38.487 -0.047 0.000 1.519 368 N HN 0.234 nan 8.380 nan 0.000 0.620 369 H N -0.246 118.837 119.070 0.021 0.000 2.395 369 H HA 0.029 4.591 4.556 0.010 0.000 0.299 369 H C 1.683 177.020 175.328 0.016 0.000 1.070 369 H CA 1.443 57.564 56.048 0.123 0.000 1.356 369 H CB 0.338 30.235 29.762 0.225 0.000 1.401 369 H HN 0.646 nan 8.280 nan 0.000 0.524 370 E N 0.945 121.206 120.200 0.102 0.000 2.047 370 E HA -0.100 4.257 4.350 0.011 0.000 0.191 370 E C 1.106 177.718 176.600 0.021 0.000 0.987 370 E CA 0.719 57.152 56.400 0.055 0.000 0.799 370 E CB 0.149 29.866 29.700 0.029 0.000 0.752 370 E HN 0.442 nan 8.360 nan 0.000 0.449 374 N N 0.612 119.344 118.700 0.054 0.000 2.322 374 N HA 0.258 5.005 4.740 0.011 0.000 0.194 374 N C 0.028 175.545 175.510 0.012 0.000 1.126 374 N CA 0.249 53.335 53.050 0.061 0.000 0.845 374 N CB -0.004 38.527 38.487 0.074 0.000 0.976 374 N HN 0.542 nan 8.380 nan 0.000 0.475 375 L N 0.886 122.072 121.223 -0.061 0.000 2.410 375 L HA 0.077 4.423 4.340 0.011 0.000 0.273 375 L C 0.226 177.011 176.870 -0.142 0.000 1.144 375 L CA -0.157 54.609 54.840 -0.123 0.000 0.863 375 L CB 0.360 42.300 42.059 -0.199 0.000 1.140 375 L HN -0.029 nan 8.230 nan 0.000 0.463 376 D N 4.345 124.697 120.400 -0.080 0.000 2.336 376 D HA 0.278 4.925 4.640 0.011 0.000 0.249 376 D C -0.414 175.822 176.300 -0.106 0.000 1.213 376 D CA 0.027 54.021 54.000 -0.009 0.000 0.870 376 D CB 0.466 41.306 40.800 0.067 0.000 1.076 376 D HN 0.309 nan 8.370 nan 0.000 0.483 377 L N 5.194 126.238 121.223 -0.298 0.000 2.637 377 L HA 0.316 4.663 4.340 0.011 0.000 0.241 377 L C -0.690 175.887 176.870 -0.489 0.000 1.398 377 L CA -0.537 54.096 54.840 -0.346 0.000 0.895 377 L CB 0.249 42.111 42.059 -0.328 0.000 1.183 377 L HN 0.446 nan 8.230 nan 0.000 0.497 378 H N 1.326 120.373 119.070 -0.039 0.000 2.667 378 H HA 0.214 4.776 4.556 0.010 0.000 0.353 378 H C 0.384 175.694 175.328 -0.030 0.000 1.072 378 H CA -0.613 55.422 56.048 -0.023 0.000 1.214 378 H CB 3.385 33.141 29.762 -0.011 0.000 1.600 378 H HN 0.294 nan 8.280 nan 0.000 0.527 379 L N 2.021 123.290 121.223 0.077 0.000 2.465 379 L HA -0.017 4.329 4.340 0.011 0.000 0.224 379 L C 1.184 178.068 176.870 0.024 0.000 1.145 379 L CA 0.442 55.294 54.840 0.020 0.000 0.834 379 L CB 0.012 42.071 42.059 -0.001 0.000 0.944 379 L HN 0.437 nan 8.230 nan 0.000 0.451 380 N N 1.333 120.061 118.700 0.047 0.000 2.895 380 N HA 0.048 4.795 4.740 0.011 0.000 0.277 380 N C -0.839 174.687 175.510 0.026 0.000 1.185 380 N CA 0.322 53.387 53.050 0.025 0.000 1.106 380 N CB 0.141 38.634 38.487 0.010 0.000 1.422 380 N HN 0.420 nan 8.380 nan 0.000 0.521 381 Q N 0.786 120.595 119.800 0.016 0.000 2.416 381 Q HA 0.291 4.637 4.340 0.011 0.000 0.281 381 Q C -0.763 175.237 176.000 0.001 0.000 1.067 381 Q CA -0.825 54.983 55.803 0.009 0.000 0.809 381 Q CB 2.507 31.252 28.738 0.010 0.000 1.418 381 Q HN 0.342 nan 8.270 nan 0.000 0.411 382 R N 2.156 122.656 120.500 -0.000 0.000 2.486 382 R HA -0.093 4.254 4.340 0.011 0.000 0.304 382 R C -1.772 174.533 176.300 0.008 0.000 0.913 382 R CA -0.406 55.694 56.100 0.001 0.000 1.124 382 R CB 0.318 30.617 30.300 -0.001 0.000 0.891 382 R HN 0.351 nan 8.270 nan 0.000 0.410 383 P HA -0.180 nan 4.420 nan 0.000 0.216 383 P C 0.112 177.445 177.300 0.055 0.000 1.150 383 P CA 1.405 64.519 63.100 0.023 0.000 0.837 383 P CB 0.248 31.964 31.700 0.025 0.000 0.786 384 E N -0.856 119.389 120.200 0.075 0.000 2.106 384 E HA -0.101 4.256 4.350 0.011 0.000 0.192 384 E C 1.951 178.627 176.600 0.126 0.000 0.984 384 E CA 0.871 57.373 56.400 0.170 0.000 0.806 384 E CB -0.838 28.963 29.700 0.169 0.000 0.750 384 E HN 0.044 nan 8.360 nan 0.000 0.458 385 V N 0.925 120.856 119.914 0.029 0.000 2.453 385 V HA -0.185 3.942 4.120 0.011 0.000 0.247 385 V C 2.110 178.163 176.094 -0.068 0.000 1.048 385 V CA 1.200 63.471 62.300 -0.048 0.000 1.049 385 V CB -0.269 31.536 31.823 -0.030 0.000 0.672 385 V HN 0.220 nan 8.190 nan 0.000 0.457 386 L N 0.856 122.063 121.223 -0.026 0.000 2.056 386 L HA 0.000 4.347 4.340 0.011 0.000 0.207 386 L C 2.445 179.303 176.870 -0.019 0.000 1.078 386 L CA 2.256 57.077 54.840 -0.033 0.000 0.749 386 L CB -0.943 41.101 42.059 -0.024 0.000 0.901 386 L HN 0.213 nan 8.230 nan 0.000 0.433 387 A N -0.420 122.422 122.820 0.037 0.000 1.902 387 A HA -0.118 4.208 4.320 0.011 0.000 0.217 387 A C 2.430 180.050 177.584 0.059 0.000 1.181 387 A CA 1.784 53.887 52.037 0.110 0.000 0.623 387 A CB -1.150 17.974 19.000 0.207 0.000 0.818 387 A HN 0.549 nan 8.150 nan 0.000 0.443 388 A N -0.270 122.463 122.820 -0.144 0.000 2.015 388 A HA -0.148 4.179 4.320 0.011 0.000 0.219 388 A C 1.965 179.364 177.584 -0.308 0.000 1.163 388 A CA 1.531 53.266 52.037 -0.504 0.000 0.646 388 A CB -0.495 17.879 19.000 -1.044 0.000 0.806 388 A HN 0.581 nan 8.150 nan 0.000 0.448 389 N N -0.153 118.415 118.700 -0.221 0.000 2.290 389 N HA 0.026 4.773 4.740 0.011 0.000 0.179 389 N C 1.685 177.070 175.510 -0.209 0.000 1.016 389 N CA 0.916 53.829 53.050 -0.229 0.000 0.871 389 N CB -0.194 38.184 38.487 -0.182 0.000 0.987 389 N HN 0.455 nan 8.380 nan 0.000 0.431 390 L N 0.925 122.085 121.223 -0.105 0.000 2.141 390 L HA -0.062 4.285 4.340 0.011 0.000 0.209 390 L C 2.653 179.552 176.870 0.048 0.000 1.094 390 L CA 0.609 55.415 54.840 -0.056 0.000 0.763 390 L CB -0.298 41.829 42.059 0.113 0.000 0.908 390 L HN 0.103 nan 8.230 nan 0.000 0.437 391 R N 1.036 121.594 120.500 0.098 0.000 2.112 391 R HA -0.209 4.137 4.340 0.011 0.000 0.242 391 R C 2.319 178.621 176.300 0.003 0.000 1.137 391 R CA 1.919 58.098 56.100 0.133 0.000 0.944 391 R CB -0.354 30.028 30.300 0.137 0.000 0.857 391 R HN 0.361 nan 8.270 nan 0.000 0.435 392 R N -0.499 119.868 120.500 -0.222 0.000 2.115 392 R HA -0.029 4.317 4.340 0.011 0.000 0.230 392 R C 2.323 178.381 176.300 -0.404 0.000 1.111 392 R CA 1.117 56.902 56.100 -0.525 0.000 0.976 392 R CB -0.298 29.325 30.300 -1.128 0.000 0.870 392 R HN 0.258 nan 8.270 nan 0.000 0.445 393 A N 1.077 123.700 122.820 -0.329 0.000 1.858 393 A HA -0.163 4.164 4.320 0.011 0.000 0.216 393 A C 1.851 179.312 177.584 -0.204 0.000 1.190 393 A CA 1.264 53.120 52.037 -0.302 0.000 0.617 393 A CB -0.664 18.075 19.000 -0.434 0.000 0.827 393 A HN 0.170 nan 8.150 nan 0.000 0.443 394 F N 1.171 121.102 119.950 -0.033 0.000 2.126 394 F HA -0.166 4.367 4.527 0.011 0.000 0.299 394 F C 2.847 178.661 175.800 0.023 0.000 1.096 394 F CA 1.423 59.420 58.000 -0.005 0.000 1.255 394 F CB -0.891 38.107 39.000 -0.003 0.000 0.997 394 F HN 0.142 nan 8.300 nan 0.000 0.479 395 S N 0.023 115.841 115.700 0.197 0.000 2.380 395 S HA -0.224 4.252 4.470 0.011 0.000 0.229 395 S C 2.489 177.209 174.600 0.200 0.000 1.043 395 S CA 1.414 59.716 58.200 0.170 0.000 1.038 395 S CB -1.244 62.065 63.200 0.182 0.000 0.872 395 S HN 0.529 nan 8.310 nan 0.000 0.456 396 G N 0.972 109.900 108.800 0.213 0.000 2.408 396 G HA2 -0.114 3.853 3.960 0.011 0.000 0.217 396 G HA3 -0.114 3.853 3.960 0.011 0.000 0.217 396 G C 1.433 176.530 174.900 0.329 0.000 1.150 396 G CA 0.825 46.056 45.100 0.219 0.000 0.776 396 G HN 0.433 nan 8.290 nan 0.000 0.542 397 V N 0.652 120.726 119.914 0.267 0.000 2.343 397 V HA -0.180 3.947 4.120 0.011 0.000 0.247 397 V C 3.024 179.278 176.094 0.266 0.000 1.051 397 V CA 1.534 64.010 62.300 0.292 0.000 1.036 397 V CB -0.413 31.525 31.823 0.191 0.000 0.654 397 V HN 0.252 nan 8.190 nan 0.000 0.451 398 V N 0.323 120.359 119.914 0.203 0.000 2.343 398 V HA -0.257 3.869 4.120 0.011 0.000 0.247 398 V C 2.701 178.882 176.094 0.144 0.000 1.051 398 V CA 2.060 64.444 62.300 0.139 0.000 1.036 398 V CB -1.168 30.707 31.823 0.087 0.000 0.654 398 V HN 0.560 nan 8.190 nan 0.000 0.451 399 A N 0.585 123.512 122.820 0.179 0.000 1.902 399 A HA -0.078 4.249 4.320 0.011 0.000 0.217 399 A C 2.400 180.112 177.584 0.213 0.000 1.181 399 A CA 1.868 54.011 52.037 0.177 0.000 0.623 399 A CB -1.205 17.901 19.000 0.177 0.000 0.818 399 A HN 0.539 nan 8.150 nan 0.000 0.443 400 G N -0.576 108.408 108.800 0.307 0.000 2.471 400 G HA2 -0.196 3.770 3.960 0.011 0.000 0.219 400 G HA3 -0.196 3.770 3.960 0.011 0.000 0.219 400 G C 1.347 176.309 174.900 0.104 0.000 1.125 400 G CA 1.070 46.262 45.100 0.154 0.000 0.775 400 G HN 0.517 nan 8.290 nan 0.000 0.548 401 N N -0.275 118.527 118.700 0.171 0.000 2.278 401 N HA -0.028 4.718 4.740 0.011 0.000 0.181 401 N C 2.296 177.872 175.510 0.110 0.000 1.023 401 N CA 1.732 54.890 53.050 0.181 0.000 0.862 401 N CB 0.128 38.747 38.487 0.219 0.000 1.003 401 N HN 0.382 nan 8.380 nan 0.000 0.431 402 V N -2.987 116.973 119.914 0.077 0.000 3.371 402 V HA 0.376 4.502 4.120 0.011 0.000 0.246 402 V C 0.297 176.407 176.094 0.028 0.000 1.303 402 V CA -0.050 62.269 62.300 0.032 0.000 1.156 402 V CB -0.041 31.767 31.823 -0.024 0.000 0.929 402 V HN -0.192 nan 8.190 nan 0.000 0.459 403 K N 1.663 122.091 120.400 0.045 0.000 2.350 403 K HA 0.676 5.002 4.320 0.011 0.000 0.279 403 K C 1.225 177.851 176.600 0.044 0.000 1.027 403 K CA 0.693 57.006 56.287 0.043 0.000 0.969 403 K CB 1.344 33.879 32.500 0.058 0.000 0.954 403 K HN 0.334 nan 8.250 nan 0.000 0.474 404 A N 3.455 126.296 122.820 0.034 0.000 1.902 404 A HA -0.182 4.145 4.320 0.011 0.000 0.217 404 A C 1.641 179.249 177.584 0.039 0.000 1.181 404 A CA 1.701 53.757 52.037 0.032 0.000 0.623 404 A CB -0.436 18.579 19.000 0.027 0.000 0.818 404 A HN 0.861 nan 8.150 nan 0.000 0.443 405 E N 0.048 120.276 120.200 0.047 0.000 2.285 405 E HA -0.021 4.335 4.350 0.011 0.000 0.194 405 E C 1.860 178.513 176.600 0.088 0.000 0.997 405 E CA 1.151 57.586 56.400 0.058 0.000 0.845 405 E CB -0.885 28.845 29.700 0.050 0.000 0.782 405 E HN 0.408 nan 8.360 nan 0.000 0.491 406 G N 1.967 110.827 108.800 0.100 0.000 2.394 406 G HA2 -0.148 3.818 3.960 0.011 0.000 0.214 406 G HA3 -0.148 3.818 3.960 0.011 0.000 0.214 406 G C 1.765 176.707 174.900 0.071 0.000 1.176 406 G CA 0.901 46.094 45.100 0.156 0.000 0.786 406 G HN 0.237 nan 8.290 nan 0.000 0.533 407 I N 0.075 120.666 120.570 0.036 0.000 2.286 407 I HA -0.105 4.072 4.170 0.011 0.000 0.248 407 I C 2.903 179.013 176.117 -0.012 0.000 1.115 407 I CA 0.820 62.116 61.300 -0.007 0.000 1.392 407 I CB -0.142 37.861 38.000 0.006 0.000 1.065 407 I HN 0.029 nan 8.210 nan 0.000 0.418 408 R N 0.359 120.868 120.500 0.015 0.000 2.152 408 R HA -0.134 4.213 4.340 0.011 0.000 0.232 408 R C 2.096 178.408 176.300 0.021 0.000 1.117 408 R CA 0.880 56.986 56.100 0.011 0.000 0.981 408 R CB -0.051 30.265 30.300 0.025 0.000 0.870 408 R HN 0.322 nan 8.270 nan 0.000 0.451 409 E N 0.084 120.335 120.200 0.086 0.000 2.158 409 E HA -0.097 4.259 4.350 0.011 0.000 0.191 409 E C 1.753 178.496 176.600 0.238 0.000 0.982 409 E CA 0.972 57.507 56.400 0.224 0.000 0.823 409 E CB 0.186 30.098 29.700 0.353 0.000 0.766 409 E HN 0.367 nan 8.360 nan 0.000 0.468 410 I N 0.490 121.070 120.570 0.017 0.000 3.035 410 I HA -0.079 4.098 4.170 0.011 0.000 0.271 410 I C 1.975 178.058 176.117 -0.056 0.000 1.190 410 I CA 0.319 61.593 61.300 -0.044 0.000 1.472 410 I CB 0.066 37.908 38.000 -0.264 0.000 1.116 410 I HN -0.066 nan 8.210 nan 0.000 0.443 411 E N 1.250 121.409 120.200 -0.069 0.000 2.267 411 E HA -0.229 4.127 4.350 0.011 0.000 0.197 411 E C 1.696 178.227 176.600 -0.115 0.000 0.998 411 E CA 1.038 57.390 56.400 -0.080 0.000 0.830 411 E CB 0.074 29.735 29.700 -0.064 0.000 0.751 411 E HN 0.556 nan 8.360 nan 0.000 0.491 412 R N -1.829 118.555 120.500 -0.193 0.000 2.541 412 R HA 0.161 4.508 4.340 0.011 0.000 0.332 412 R C 0.878 176.882 176.300 -0.493 0.000 0.951 412 R CA -0.020 55.878 56.100 -0.336 0.000 1.136 412 R CB 0.350 30.414 30.300 -0.393 0.000 1.449 412 R HN 0.075 nan 8.270 nan 0.000 0.531 413 H N 0.324 119.368 119.070 -0.043 0.000 3.398 413 H HA 0.342 4.904 4.556 0.011 0.000 0.260 413 H C 0.720 175.943 175.328 -0.175 0.000 1.189 413 H CA 0.275 56.208 56.048 -0.191 0.000 1.145 413 H CB 1.279 30.764 29.762 -0.461 0.000 1.599 413 H HN 0.406 nan 8.280 nan 0.000 0.615 414 G N 2.453 111.278 108.800 0.042 0.000 2.782 414 G HA2 -0.219 3.747 3.960 0.011 0.000 0.228 414 G HA3 -0.219 3.747 3.960 0.011 0.000 0.228 414 G C -2.599 172.413 174.900 0.187 0.000 1.372 414 G CA -0.733 44.401 45.100 0.055 0.000 0.862 414 G HN 0.089 nan 8.290 nan 0.000 0.547 415 P HA 0.268 nan 4.420 nan 0.000 0.268 415 P C 0.149 177.552 177.300 0.172 0.000 1.208 415 P CA 0.144 63.234 63.100 -0.018 0.000 0.777 415 P CB 0.177 31.854 31.700 -0.039 0.000 0.875 416 F N 0.523 120.538 119.950 0.108 0.000 2.538 416 F HA 0.075 4.609 4.527 0.012 0.000 0.371 416 F C 1.710 177.600 175.800 0.151 0.000 1.087 416 F CA -0.002 58.044 58.000 0.077 0.000 1.250 416 F CB 0.451 39.453 39.000 0.004 0.000 1.110 416 F HN 0.276 nan 8.300 nan 0.000 0.570 420 G N 0.016 108.814 108.800 -0.003 0.000 2.360 420 G HA2 0.263 4.230 3.960 0.011 0.000 0.276 420 G HA3 0.263 4.230 3.960 0.011 0.000 0.276 420 G C -1.628 173.239 174.900 -0.056 0.000 1.256 420 G CA -0.774 44.169 45.100 -0.261 0.000 0.890 420 G HN 0.725 nan 8.290 nan 0.000 0.486 421 D N 1.776 122.147 120.400 -0.049 0.000 2.581 421 D HA 0.284 4.931 4.640 0.011 0.000 0.238 421 D C -1.223 175.094 176.300 0.028 0.000 1.145 421 D CA -0.358 53.687 54.000 0.074 0.000 0.866 421 D CB 1.615 42.462 40.800 0.078 0.000 1.151 421 D HN 0.042 nan 8.370 nan 0.000 0.500 422 P HA -0.086 nan 4.420 nan 0.000 0.225 422 P C 1.185 178.502 177.300 0.029 0.000 1.156 422 P CA 0.299 63.421 63.100 0.036 0.000 0.787 422 P CB 0.323 32.047 31.700 0.041 0.000 0.802 423 V N -0.465 119.464 119.914 0.026 0.000 2.307 423 V HA -0.154 3.972 4.120 0.011 0.000 0.245 423 V C 1.682 177.789 176.094 0.020 0.000 1.045 423 V CA 0.832 63.144 62.300 0.021 0.000 1.024 423 V CB -1.195 30.637 31.823 0.014 0.000 0.651 423 V HN 0.087 nan 8.190 nan 0.000 0.449 430 Q N 0.714 120.482 119.800 -0.053 0.000 2.079 430 Q HA 0.029 4.376 4.340 0.011 0.000 0.200 430 Q C 2.020 177.900 176.000 -0.200 0.000 0.974 430 Q CA 1.655 57.410 55.803 -0.080 0.000 0.840 430 Q CB -0.282 28.430 28.738 -0.043 0.000 0.898 430 Q HN 0.406 nan 8.270 nan 0.000 0.430 431 L N -0.693 120.332 121.223 -0.329 0.000 2.027 431 L HA -0.090 4.257 4.340 0.011 0.000 0.206 431 L C 1.792 178.095 176.870 -0.945 0.000 1.074 431 L CA 1.230 55.678 54.840 -0.652 0.000 0.745 431 L CB -0.557 40.994 42.059 -0.846 0.000 0.898 431 L HN 0.301 nan 8.230 nan 0.000 0.433 432 L N -0.076 120.789 121.223 -0.597 0.000 2.042 432 L HA -0.239 4.107 4.340 0.011 0.000 0.210 432 L C 2.307 179.117 176.870 -0.100 0.000 1.076 432 L CA 1.733 56.357 54.840 -0.359 0.000 0.749 432 L CB -1.503 40.410 42.059 -0.243 0.000 0.893 432 L HN 0.439 nan 8.230 nan 0.000 0.432 433 N N -0.716 117.953 118.700 -0.051 0.000 2.244 433 N HA -0.182 4.565 4.740 0.011 0.000 0.183 433 N C 1.178 176.687 175.510 -0.001 0.000 1.016 433 N CA 0.929 54.001 53.050 0.038 0.000 0.866 433 N CB 0.102 38.611 38.487 0.038 0.000 0.980 433 N HN 0.367 nan 8.380 nan 0.000 0.430 434 D N 0.541 120.875 120.400 -0.111 0.000 2.117 434 D HA -0.130 4.516 4.640 0.011 0.000 0.197 434 D C 1.626 177.974 176.300 0.079 0.000 0.987 434 D CA 0.883 54.845 54.000 -0.065 0.000 0.829 434 D CB -0.288 40.419 40.800 -0.155 0.000 0.961 434 D HN 0.183 nan 8.370 nan 0.000 0.460 435 F N 0.758 120.700 119.950 -0.014 0.000 2.134 435 F HA -0.124 4.409 4.527 0.010 0.000 0.299 435 F C 2.548 178.313 175.800 -0.058 0.000 1.097 435 F CA 0.180 58.155 58.000 -0.042 0.000 1.264 435 F CB -1.198 37.760 39.000 -0.069 0.000 1.001 435 F HN -0.139 nan 8.300 nan 0.000 0.479 436 V N 0.171 120.194 119.914 0.181 0.000 2.295 436 V HA -0.299 3.827 4.120 0.011 0.000 0.246 436 V C 2.649 178.795 176.094 0.087 0.000 1.049 436 V CA 1.865 64.235 62.300 0.116 0.000 1.024 436 V CB -1.462 30.491 31.823 0.217 0.000 0.648 436 V HN 0.340 nan 8.190 nan 0.000 0.447 437 A N -0.897 121.972 122.820 0.081 0.000 1.969 437 A HA -0.227 4.099 4.320 0.011 0.000 0.218 437 A C 2.042 179.649 177.584 0.038 0.000 1.169 437 A CA 1.555 53.625 52.037 0.055 0.000 0.635 437 A CB -0.378 18.649 19.000 0.044 0.000 0.810 437 A HN 0.643 nan 8.150 nan 0.000 0.445 438 Q N -0.509 119.319 119.800 0.046 0.000 2.320 438 Q HA 0.103 4.449 4.340 0.011 0.000 0.201 438 Q C -0.417 175.566 176.000 -0.029 0.000 0.910 438 Q CA -0.065 55.747 55.803 0.015 0.000 0.946 438 Q CB 0.228 28.989 28.738 0.038 0.000 1.062 438 Q HN 0.628 nan 8.270 nan 0.000 0.503 439 N N 1.034 119.719 118.700 -0.026 0.000 2.776 439 N HA -0.167 4.579 4.740 0.011 0.000 0.249 439 N C -0.731 174.695 175.510 -0.139 0.000 1.111 439 N CA 0.836 53.845 53.050 -0.068 0.000 0.711 439 N CB -0.665 37.784 38.487 -0.064 0.000 1.065 439 N HN 0.357 nan 8.380 nan 0.000 0.556 443 L N 4.604 125.846 121.223 0.031 0.000 2.462 443 L HA 0.217 4.564 4.340 0.011 0.000 0.272 443 L C -1.865 175.000 176.870 -0.008 0.000 1.166 443 L CA -1.558 53.273 54.840 -0.016 0.000 0.880 443 L CB 0.131 42.211 42.059 0.034 0.000 1.142 443 L HN 0.444 nan 8.230 nan 0.000 0.473 444 P HA 0.203 nan 4.420 nan 0.000 0.268 444 P C 0.220 177.511 177.300 -0.015 0.000 1.541 444 P CA -0.057 63.033 63.100 -0.017 0.000 1.093 444 P CB 0.694 32.376 31.700 -0.030 0.000 1.551 445 G N 1.656 110.454 108.800 -0.004 0.000 5.061 445 G HA2 0.422 4.389 3.960 0.011 0.000 0.213 445 G HA3 0.422 4.389 3.960 0.011 0.000 0.213 445 G C 0.046 174.948 174.900 0.003 0.000 1.463 445 G CA -0.048 45.050 45.100 -0.003 0.000 0.617 445 G HN 0.594 nan 8.290 nan 0.000 0.289 446 G N 0.674 109.483 108.800 0.014 0.000 3.099 446 G HA2 0.668 4.635 3.960 0.011 0.000 0.151 446 G HA3 0.668 4.635 3.960 0.011 0.000 0.151 446 G C 0.737 175.648 174.900 0.019 0.000 1.265 446 G CA 0.329 45.438 45.100 0.015 0.000 0.981 446 G HN 1.048 nan 8.290 nan 0.000 0.601 447 S N -0.260 115.453 115.700 0.021 0.000 2.576 447 S HA 0.506 4.982 4.470 0.011 0.000 0.272 447 S C 0.513 175.137 174.600 0.041 0.000 1.352 447 S CA 0.030 58.242 58.200 0.020 0.000 1.021 447 S CB 0.942 64.147 63.200 0.009 0.000 0.887 447 S HN 1.240 nan 8.310 nan 0.000 0.542 448 A N 0.993 123.834 122.820 0.035 0.000 2.425 448 A HA 0.334 4.660 4.320 0.011 0.000 0.242 448 A C -0.276 177.359 177.584 0.085 0.000 1.077 448 A CA -0.509 51.566 52.037 0.062 0.000 0.781 448 A CB -0.283 18.740 19.000 0.038 0.000 1.020 448 A HN 0.885 nan 8.150 nan 0.000 0.494 449 Y N 1.516 121.821 120.300 0.009 0.000 2.496 449 Y HA 0.314 4.870 4.550 0.010 0.000 0.334 449 Y C 0.545 176.441 175.900 -0.006 0.000 1.080 449 Y CA 0.186 58.295 58.100 0.015 0.000 1.355 449 Y CB 0.435 38.921 38.460 0.044 0.000 1.193 449 Y HN 0.704 nan 8.280 nan 0.000 0.523 450 E N 7.586 127.397 120.200 -0.649 0.000 2.113 450 E HA 0.390 4.746 4.350 0.011 0.000 0.273 450 E C -2.837 173.171 176.600 -0.986 0.000 0.924 450 E CA -2.514 53.499 56.400 -0.646 0.000 0.764 450 E CB 0.911 30.414 29.700 -0.328 0.000 1.104 450 E HN 0.431 nan 8.360 nan 0.000 0.406 451 P HA -0.104 nan 4.420 nan 0.000 0.262 451 P C 0.525 177.488 177.300 -0.561 0.000 1.182 451 P CA -0.276 62.315 63.100 -0.848 0.000 0.761 451 P CB 0.368 31.461 31.700 -1.012 0.000 0.795 452 C N 2.089 121.242 119.300 -0.246 0.000 2.613 452 C HA 0.290 4.757 4.460 0.011 0.000 0.273 452 C C 0.305 175.270 174.990 -0.042 0.000 1.304 452 C CA -0.594 58.344 59.018 -0.134 0.000 1.702 452 C CB -2.207 25.527 27.740 -0.010 0.000 1.792 452 C HN 0.538 nan 8.230 nan 0.000 0.588 453 Y N -1.365 118.951 120.300 0.025 0.000 2.545 453 Y HA 0.775 5.331 4.550 0.010 0.000 0.348 453 Y C -0.576 175.369 175.900 0.075 0.000 1.002 453 Y CA -1.706 56.453 58.100 0.099 0.000 1.039 453 Y CB 0.950 39.495 38.460 0.141 0.000 1.271 453 Y HN 0.031 nan 8.280 nan 0.000 0.467 454 K N 3.051 123.586 120.400 0.225 0.000 2.471 454 K HA 0.616 4.943 4.320 0.011 0.000 0.252 454 K C -1.998 174.717 176.600 0.191 0.000 0.938 454 K CA -0.643 55.736 56.287 0.152 0.000 0.796 454 K CB 1.633 34.193 32.500 0.099 0.000 1.161 454 K HN 0.907 nan 8.250 nan 0.000 0.425 455 I N 4.547 125.220 120.570 0.172 0.000 2.321 455 I HA 0.241 4.417 4.170 0.011 0.000 0.291 455 I C -0.145 176.036 176.117 0.106 0.000 0.998 455 I CA -0.748 60.632 61.300 0.134 0.000 1.227 455 I CB 1.693 39.764 38.000 0.119 0.000 1.368 455 I HN 0.317 nan 8.210 nan 0.000 0.466 456 V N 0.000 119.984 119.914 0.116 0.000 2.409 456 V HA 0.000 4.126 4.120 0.011 0.000 0.244 456 V CA 0.000 62.365 62.300 0.108 0.000 1.235 456 V CB 0.000 31.904 31.823 0.135 0.000 1.184 456 V HN 0.000 nan 8.190 nan 0.000 0.556