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 1qh4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFSNSHNLLK MKYSVDDEYP DLSVHNNHMA KVLTLDLYKK LRDRQTSSGF DATA SEQUENCE TLDDVIQTGV DNPGHPFIMT VGCVAGDEES YEVFKELFDP VIEDRHGGYK DATA SEQUENCE PTDEHKTDLN ADNLQGGDDL DPNYVLSSRV RTGRSIRGFC LPPHCSRGER DATA SEQUENCE RAIEKLSVEA LGSLGGDLKG KYYALRNMTD AEQQQLIDDH FLFDKPVSPL DATA SEQUENCE LLASGMARDW PDARGIWHND NKTFLVWINE EDHLRVISMQ KGGNMKEVFT DATA SEQUENCE RFCTGLTQIE TLFKSKNYEF MWNPHLGYIL TCPSNLGTGL RAGVHIKLPN DATA SEQUENCE LGKHEKFGEV LKRLRLQKRG TGGVDTAAVG GVFDVSNADR LGFSEVELVQ DATA SEQUENCE MVVDGVKLLI EMEKRLEKGQ SIDDLMPAQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.992 177.300 -0.514 0.000 1.155 2 P CA 0.000 63.003 63.100 -0.161 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 3 F N -0.279 119.693 119.950 0.037 0.000 2.766 3 F HA 0.459 4.989 4.527 0.004 0.000 0.355 3 F C -0.075 175.756 175.800 0.053 0.000 1.434 3 F CA -0.300 57.726 58.000 0.043 0.000 1.139 3 F CB 1.042 40.066 39.000 0.040 0.000 1.816 3 F HN -0.001 nan 8.300 nan 0.000 0.600 4 S N 0.102 115.892 115.700 0.150 0.000 2.621 4 S HA 0.338 4.811 4.470 0.005 0.000 0.302 4 S C -0.184 174.488 174.600 0.119 0.000 1.093 4 S CA -0.829 57.447 58.200 0.127 0.000 1.017 4 S CB 1.715 64.966 63.200 0.087 0.000 1.077 4 S HN 0.326 nan 8.310 nan 0.000 0.517 5 N N 1.128 119.898 118.700 0.116 0.000 3.324 5 N HA 0.219 4.962 4.740 0.005 0.000 0.302 5 N C 0.543 176.113 175.510 0.101 0.000 1.360 5 N CA -0.231 52.890 53.050 0.118 0.000 1.190 5 N CB -0.454 38.107 38.487 0.122 0.000 1.462 5 N HN 0.422 nan 8.380 nan 0.000 0.532 6 S N -0.210 115.551 115.700 0.100 0.000 2.400 6 S HA -0.157 4.316 4.470 0.005 0.000 0.232 6 S C 1.573 176.242 174.600 0.116 0.000 1.025 6 S CA 0.750 59.005 58.200 0.091 0.000 0.993 6 S CB -0.333 62.916 63.200 0.081 0.000 0.808 6 S HN 0.669 nan 8.310 nan 0.000 0.478 7 H N 0.849 119.944 119.070 0.043 0.000 2.428 7 H HA 0.032 4.590 4.556 0.004 0.000 0.296 7 H C 2.148 177.500 175.328 0.039 0.000 1.062 7 H CA 1.149 57.221 56.048 0.039 0.000 1.350 7 H CB -0.038 29.742 29.762 0.030 0.000 1.403 7 H HN 0.297 nan 8.280 nan 0.000 0.533 8 N N 0.506 119.228 118.700 0.036 0.000 2.244 8 N HA -0.086 4.657 4.740 0.005 0.000 0.183 8 N C 2.136 177.627 175.510 -0.032 0.000 1.016 8 N CA 0.560 53.597 53.050 -0.020 0.000 0.866 8 N CB -0.148 38.350 38.487 0.017 0.000 0.980 8 N HN 0.314 nan 8.380 nan 0.000 0.430 9 L N -0.014 121.208 121.223 -0.002 0.000 2.093 9 L HA -0.098 4.245 4.340 0.005 0.000 0.208 9 L C 2.281 179.147 176.870 -0.008 0.000 1.085 9 L CA 0.603 55.444 54.840 0.002 0.000 0.755 9 L CB -0.504 41.566 42.059 0.018 0.000 0.904 9 L HN 0.289 nan 8.230 nan 0.000 0.435 10 L N 0.225 121.429 121.223 -0.031 0.000 2.012 10 L HA -0.261 4.082 4.340 0.005 0.000 0.210 10 L C 2.692 179.584 176.870 0.037 0.000 1.073 10 L CA 1.680 56.512 54.840 -0.013 0.000 0.748 10 L CB -0.200 41.819 42.059 -0.067 0.000 0.891 10 L HN 0.175 nan 8.230 nan 0.000 0.431 11 K N -0.825 119.524 120.400 -0.084 0.000 2.147 11 K HA -0.147 4.176 4.320 0.005 0.000 0.205 11 K C 1.929 178.578 176.600 0.082 0.000 1.049 11 K CA 1.279 57.563 56.287 -0.005 0.000 0.936 11 K CB -0.137 32.301 32.500 -0.103 0.000 0.722 11 K HN 0.323 nan 8.250 nan 0.000 0.446 12 M N 0.854 120.472 119.600 0.030 0.000 2.476 12 M HA -0.073 4.410 4.480 0.005 0.000 0.262 12 M C 1.364 177.682 176.300 0.029 0.000 1.079 12 M CA 1.388 56.703 55.300 0.025 0.000 1.104 12 M CB -0.407 32.194 32.600 0.000 0.000 1.409 12 M HN 0.041 nan 8.290 nan 0.000 0.467 13 K N -1.082 119.337 120.400 0.031 0.000 2.365 13 K HA -0.003 4.320 4.320 0.005 0.000 0.197 13 K C 0.066 176.592 176.600 -0.122 0.000 1.042 13 K CA 0.297 56.556 56.287 -0.046 0.000 0.987 13 K CB 0.173 32.622 32.500 -0.085 0.000 0.779 13 K HN 0.167 nan 8.250 nan 0.000 0.484 14 Y N 1.299 121.590 120.300 -0.014 0.000 2.300 14 Y HA -0.021 4.532 4.550 0.005 0.000 0.328 14 Y C 1.226 177.135 175.900 0.015 0.000 1.270 14 Y CA -0.583 57.518 58.100 0.002 0.000 1.352 14 Y CB 0.775 39.237 38.460 0.004 0.000 1.286 14 Y HN -0.046 nan 8.280 nan 0.000 0.536 15 S N -0.330 115.469 115.700 0.164 0.000 2.624 15 S HA 0.111 4.584 4.470 0.005 0.000 0.263 15 S C 0.945 175.635 174.600 0.151 0.000 1.287 15 S CA -0.656 57.611 58.200 0.112 0.000 0.990 15 S CB 0.857 64.104 63.200 0.078 0.000 0.950 15 S HN 0.488 nan 8.310 nan 0.000 0.561 16 V N 1.799 121.786 119.914 0.123 0.000 2.287 16 V HA -0.202 3.921 4.120 0.005 0.000 0.248 16 V C 2.374 178.588 176.094 0.200 0.000 1.053 16 V CA 2.398 64.811 62.300 0.190 0.000 1.027 16 V CB -1.214 30.682 31.823 0.123 0.000 0.646 16 V HN 1.022 nan 8.190 nan 0.000 0.447 17 D N -0.782 119.680 120.400 0.103 0.000 2.269 17 D HA -0.156 4.487 4.640 0.005 0.000 0.208 17 D C 1.545 177.908 176.300 0.106 0.000 0.963 17 D CA 0.848 54.897 54.000 0.082 0.000 0.864 17 D CB -0.530 40.284 40.800 0.024 0.000 0.936 17 D HN 0.352 nan 8.370 nan 0.000 0.505 18 D N 0.702 121.177 120.400 0.124 0.000 2.144 18 D HA -0.106 4.537 4.640 0.005 0.000 0.199 18 D C 1.661 178.005 176.300 0.073 0.000 0.984 18 D CA 0.935 55.009 54.000 0.123 0.000 0.834 18 D CB 0.101 41.040 40.800 0.232 0.000 0.955 18 D HN 0.270 nan 8.370 nan 0.000 0.465 19 E N -0.598 119.675 120.200 0.121 0.000 2.415 19 E HA -0.042 4.311 4.350 0.005 0.000 0.197 19 E C 0.216 176.803 176.600 -0.022 0.000 1.007 19 E CA -0.325 56.127 56.400 0.085 0.000 0.890 19 E CB -0.039 29.791 29.700 0.218 0.000 0.891 19 E HN 0.309 nan 8.360 nan 0.000 0.496 20 Y N 4.600 124.766 120.300 -0.222 0.000 2.721 20 Y HA 0.013 4.565 4.550 0.005 0.000 0.329 20 Y C -1.890 173.759 175.900 -0.418 0.000 1.211 20 Y CA -2.185 55.563 58.100 -0.587 0.000 1.512 20 Y CB 0.286 38.534 38.460 -0.354 0.000 1.249 20 Y HN -0.060 nan 8.280 nan 0.000 0.549 21 P HA 0.010 nan 4.420 nan 0.000 0.272 21 P C -1.035 175.877 177.300 -0.648 0.000 1.223 21 P CA -0.233 62.482 63.100 -0.642 0.000 0.784 21 P CB 0.823 32.154 31.700 -0.615 0.000 0.923 22 D N 2.062 122.232 120.400 -0.383 0.000 2.441 22 D HA 0.140 4.783 4.640 0.005 0.000 0.221 22 D C 0.282 176.362 176.300 -0.368 0.000 1.156 22 D CA -0.171 53.669 54.000 -0.267 0.000 0.896 22 D CB -0.378 40.346 40.800 -0.126 0.000 1.028 22 D HN 0.224 nan 8.370 nan 0.000 0.509 23 L N 2.782 123.746 121.223 -0.431 0.000 2.872 23 L HA 0.088 4.431 4.340 0.005 0.000 0.245 23 L C 1.886 178.681 176.870 -0.125 0.000 1.211 23 L CA -0.183 54.299 54.840 -0.597 0.000 1.013 23 L CB -0.000 41.720 42.059 -0.565 0.000 1.326 23 L HN 0.281 nan 8.230 nan 0.000 0.525 24 S N -0.315 115.374 115.700 -0.019 0.000 2.507 24 S HA -0.094 4.379 4.470 0.005 0.000 0.235 24 S C 1.349 176.001 174.600 0.087 0.000 0.988 24 S CA 0.867 59.088 58.200 0.036 0.000 0.944 24 S CB -0.277 62.934 63.200 0.018 0.000 0.762 24 S HN 0.379 nan 8.310 nan 0.000 0.526 25 V N -2.111 117.925 119.914 0.203 0.000 3.176 25 V HA 0.492 4.615 4.120 0.005 0.000 0.332 25 V C -0.386 175.733 176.094 0.041 0.000 1.414 25 V CA -0.894 61.453 62.300 0.077 0.000 1.133 25 V CB -1.255 30.561 31.823 -0.011 0.000 1.088 25 V HN 0.276 nan 8.190 nan 0.000 0.473 26 H N 1.539 120.576 119.070 -0.055 0.000 2.487 26 H HA 0.596 5.155 4.556 0.005 0.000 0.333 26 H C -0.026 175.272 175.328 -0.049 0.000 1.114 26 H CA -0.319 55.697 56.048 -0.055 0.000 1.310 26 H CB 1.240 30.965 29.762 -0.062 0.000 1.462 26 H HN 0.316 nan 8.280 nan 0.000 0.516 27 N N 2.250 120.964 118.700 0.024 0.000 2.818 27 N HA 0.087 4.830 4.740 0.005 0.000 0.301 27 N C -1.488 174.006 175.510 -0.028 0.000 1.821 27 N CA -0.637 52.407 53.050 -0.010 0.000 0.930 27 N CB -0.186 38.286 38.487 -0.025 0.000 1.263 27 N HN 0.762 nan 8.380 nan 0.000 0.487 28 N N -1.835 116.859 118.700 -0.011 0.000 2.525 28 N HA 0.281 5.024 4.740 0.005 0.000 0.270 28 N C 0.381 175.871 175.510 -0.035 0.000 1.321 28 N CA -0.623 52.404 53.050 -0.037 0.000 0.797 28 N CB 0.732 39.244 38.487 0.041 0.000 1.529 28 N HN -0.106 nan 8.380 nan 0.000 0.491 29 H N -0.078 119.022 119.070 0.050 0.000 2.353 29 H HA -0.081 4.478 4.556 0.005 0.000 0.300 29 H C 1.426 176.779 175.328 0.041 0.000 1.090 29 H CA 1.547 57.624 56.048 0.050 0.000 1.327 29 H CB 0.070 29.867 29.762 0.060 0.000 1.383 29 H HN 0.546 nan 8.280 nan 0.000 0.508 30 M N 1.023 120.710 119.600 0.146 0.000 2.080 30 M HA -0.141 4.342 4.480 0.005 0.000 0.260 30 M C 2.351 178.664 176.300 0.022 0.000 1.068 30 M CA 1.867 57.200 55.300 0.055 0.000 1.109 30 M CB -0.713 31.895 32.600 0.013 0.000 1.342 30 M HN 0.201 nan 8.290 nan 0.000 0.405 31 A N 0.102 122.929 122.820 0.012 0.000 2.015 31 A HA -0.162 4.161 4.320 0.005 0.000 0.219 31 A C 2.096 179.686 177.584 0.009 0.000 1.163 31 A CA 1.572 53.594 52.037 -0.024 0.000 0.646 31 A CB -0.566 18.427 19.000 -0.012 0.000 0.806 31 A HN 0.646 nan 8.150 nan 0.000 0.448 32 K N -0.625 119.798 120.400 0.038 0.000 2.288 32 K HA 0.020 4.343 4.320 0.005 0.000 0.201 32 K C 1.484 178.122 176.600 0.062 0.000 1.048 32 K CA 1.150 57.467 56.287 0.050 0.000 0.956 32 K CB 0.001 32.539 32.500 0.063 0.000 0.746 32 K HN 0.368 nan 8.250 nan 0.000 0.461 33 V N 0.688 120.642 119.914 0.067 0.000 2.922 33 V HA 0.002 4.125 4.120 0.005 0.000 0.242 33 V C 0.732 176.867 176.094 0.068 0.000 1.094 33 V CA -0.011 62.331 62.300 0.070 0.000 1.106 33 V CB 0.033 31.902 31.823 0.076 0.000 0.799 33 V HN 0.168 nan 8.190 nan 0.000 0.474 34 L N 2.142 123.399 121.223 0.057 0.000 2.490 34 L HA 0.338 4.681 4.340 0.005 0.000 0.274 34 L C 0.395 177.360 176.870 0.158 0.000 1.201 34 L CA 1.163 56.061 54.840 0.097 0.000 0.869 34 L CB 0.690 42.769 42.059 0.033 0.000 1.123 34 L HN 0.522 nan 8.230 nan 0.000 0.484 35 T N 1.392 116.062 114.554 0.193 0.000 2.901 35 T HA 0.317 4.670 4.350 0.005 0.000 0.293 35 T C 0.650 175.365 174.700 0.024 0.000 1.084 35 T CA -0.769 61.409 62.100 0.130 0.000 1.008 35 T CB 0.991 69.888 68.868 0.049 0.000 1.170 35 T HN 0.491 nan 8.240 nan 0.000 0.509 36 L N 0.875 121.889 121.223 -0.349 0.000 2.042 36 L HA 0.014 4.357 4.340 0.005 0.000 0.210 36 L C 2.089 178.869 176.870 -0.150 0.000 1.076 36 L CA 2.115 56.592 54.840 -0.605 0.000 0.749 36 L CB -0.824 40.872 42.059 -0.605 0.000 0.893 36 L HN 0.908 nan 8.230 nan 0.000 0.432 37 D N -1.237 119.118 120.400 -0.074 0.000 2.117 37 D HA -0.179 4.464 4.640 0.005 0.000 0.198 37 D C 2.112 178.432 176.300 0.034 0.000 0.982 37 D CA 0.969 54.960 54.000 -0.015 0.000 0.828 37 D CB -0.060 40.733 40.800 -0.012 0.000 0.967 37 D HN 0.261 nan 8.370 nan 0.000 0.464 38 L N -0.171 121.093 121.223 0.068 0.000 2.046 38 L HA -0.141 4.202 4.340 0.005 0.000 0.208 38 L C 2.074 179.025 176.870 0.134 0.000 1.077 38 L CA 1.580 56.478 54.840 0.097 0.000 0.747 38 L CB -1.085 41.042 42.059 0.113 0.000 0.896 38 L HN 0.117 nan 8.230 nan 0.000 0.432 39 Y N 0.493 120.828 120.300 0.059 0.000 2.181 39 Y HA -0.293 4.261 4.550 0.005 0.000 0.288 39 Y C 2.723 178.651 175.900 0.048 0.000 1.146 39 Y CA 2.372 60.524 58.100 0.087 0.000 1.164 39 Y CB -0.187 38.406 38.460 0.220 0.000 0.982 39 Y HN 0.251 nan 8.280 nan 0.000 0.515 40 K N 0.358 120.801 120.400 0.071 0.000 2.063 40 K HA -0.227 4.096 4.320 0.005 0.000 0.208 40 K C 2.043 178.617 176.600 -0.042 0.000 1.048 40 K CA 1.959 58.239 56.287 -0.010 0.000 0.928 40 K CB -0.130 32.376 32.500 0.009 0.000 0.713 40 K HN 0.280 nan 8.250 nan 0.000 0.442 41 K N -0.206 120.187 120.400 -0.011 0.000 2.097 41 K HA -0.099 4.224 4.320 0.005 0.000 0.205 41 K C 1.797 178.393 176.600 -0.007 0.000 1.050 41 K CA 0.999 57.283 56.287 -0.004 0.000 0.938 41 K CB 0.079 32.589 32.500 0.017 0.000 0.718 41 K HN 0.085 nan 8.250 nan 0.000 0.442 42 L N 0.409 121.627 121.223 -0.008 0.000 2.556 42 L HA 0.064 4.407 4.340 0.005 0.000 0.226 42 L C 1.969 178.843 176.870 0.007 0.000 1.089 42 L CA 0.756 55.627 54.840 0.052 0.000 0.864 42 L CB -0.065 42.082 42.059 0.147 0.000 1.067 42 L HN 0.070 nan 8.230 nan 0.000 0.477 43 R N -0.004 120.371 120.500 -0.208 0.000 2.285 43 R HA -0.098 4.245 4.340 0.005 0.000 0.213 43 R C 0.711 176.930 176.300 -0.136 0.000 1.068 43 R CA 1.437 57.340 56.100 -0.330 0.000 1.004 43 R CB -0.587 29.272 30.300 -0.735 0.000 0.873 43 R HN 0.371 nan 8.270 nan 0.000 0.467 44 D N 0.320 120.682 120.400 -0.064 0.000 2.339 44 D HA -0.002 4.641 4.640 0.005 0.000 0.217 44 D C 0.118 176.431 176.300 0.022 0.000 1.050 44 D CA -0.078 53.909 54.000 -0.021 0.000 0.856 44 D CB 0.047 40.834 40.800 -0.023 0.000 0.922 44 D HN 0.163 nan 8.370 nan 0.000 0.518 45 R N 0.419 120.961 120.500 0.069 0.000 2.532 45 R HA 0.474 4.817 4.340 0.005 0.000 0.272 45 R C 0.221 176.618 176.300 0.160 0.000 1.032 45 R CA -0.524 55.623 56.100 0.078 0.000 1.089 45 R CB 1.090 31.406 30.300 0.027 0.000 1.098 45 R HN 0.218 nan 8.270 nan 0.000 0.526 46 Q N -0.493 119.373 119.800 0.109 0.000 2.377 46 Q HA 0.296 4.639 4.340 0.005 0.000 0.279 46 Q C -0.840 175.227 176.000 0.112 0.000 1.049 46 Q CA -1.008 54.901 55.803 0.177 0.000 0.825 46 Q CB 1.808 30.633 28.738 0.144 0.000 1.401 46 Q HN 0.690 nan 8.270 nan 0.000 0.404 47 T N -0.551 114.117 114.554 0.190 0.000 2.726 47 T HA 0.129 4.482 4.350 0.005 0.000 0.294 47 T C 0.858 175.633 174.700 0.126 0.000 1.013 47 T CA 0.169 62.347 62.100 0.131 0.000 0.996 47 T CB 0.678 69.660 68.868 0.191 0.000 1.016 47 T HN 0.587 nan 8.240 nan 0.000 0.529 48 S N 0.355 116.111 115.700 0.094 0.000 2.547 48 S HA -0.019 4.454 4.470 0.005 0.000 0.235 48 S C 1.881 176.551 174.600 0.116 0.000 0.980 48 S CA 0.762 59.013 58.200 0.084 0.000 0.941 48 S CB -0.519 62.711 63.200 0.050 0.000 0.763 48 S HN 0.905 nan 8.310 nan 0.000 0.532 49 S N -0.371 115.438 115.700 0.181 0.000 2.539 49 S HA 0.478 4.951 4.470 0.005 0.000 0.221 49 S C 1.303 176.136 174.600 0.389 0.000 0.987 49 S CA 0.417 58.774 58.200 0.262 0.000 0.929 49 S CB 0.424 63.826 63.200 0.337 0.000 0.832 49 S HN 0.609 nan 8.310 nan 0.000 0.492 50 G N 0.695 109.673 108.800 0.296 0.000 2.175 50 G HA2 -0.257 3.706 3.960 0.005 0.000 0.244 50 G HA3 -0.257 3.706 3.960 0.005 0.000 0.244 50 G C -0.170 174.882 174.900 0.254 0.000 0.982 50 G CA -0.125 45.142 45.100 0.278 0.000 0.641 50 G HN 0.536 nan 8.290 nan 0.000 0.527 51 F N 3.339 123.315 119.950 0.043 0.000 2.495 51 F HA 0.531 5.061 4.527 0.005 0.000 0.365 51 F C 1.247 177.119 175.800 0.120 0.000 1.090 51 F CA 0.863 58.800 58.000 -0.105 0.000 1.235 51 F CB 0.960 39.830 39.000 -0.217 0.000 1.119 51 F HN 0.304 nan 8.300 nan 0.000 0.562 52 T N 3.288 117.653 114.554 -0.315 0.000 2.927 52 T HA 0.306 4.659 4.350 0.005 0.000 0.286 52 T C 0.695 174.945 174.700 -0.749 0.000 1.040 52 T CA -0.864 61.104 62.100 -0.221 0.000 1.010 52 T CB 1.350 70.116 68.868 -0.170 0.000 1.177 52 T HN 0.605 nan 8.240 nan 0.000 0.546 53 L N 0.646 121.394 121.223 -0.792 0.000 2.046 53 L HA 0.026 4.369 4.340 0.005 0.000 0.208 53 L C 1.937 178.522 176.870 -0.475 0.000 1.077 53 L CA 2.017 56.325 54.840 -0.887 0.000 0.747 53 L CB -1.112 40.651 42.059 -0.492 0.000 0.896 53 L HN 0.733 nan 8.230 nan 0.000 0.432 54 D N -0.183 120.040 120.400 -0.296 0.000 2.149 54 D HA -0.184 4.459 4.640 0.005 0.000 0.198 54 D C 1.769 177.897 176.300 -0.287 0.000 0.990 54 D CA 1.392 55.288 54.000 -0.174 0.000 0.839 54 D CB -0.153 40.597 40.800 -0.082 0.000 0.948 54 D HN 0.443 nan 8.370 nan 0.000 0.460 55 D N -0.047 120.054 120.400 -0.498 0.000 2.117 55 D HA -0.094 4.549 4.640 0.005 0.000 0.197 55 D C 2.331 178.311 176.300 -0.534 0.000 0.987 55 D CA 0.395 53.969 54.000 -0.710 0.000 0.829 55 D CB -0.309 39.577 40.800 -1.525 0.000 0.961 55 D HN 0.079 nan 8.370 nan 0.000 0.460 56 V N 2.076 121.679 119.914 -0.519 0.000 2.287 56 V HA -0.216 3.907 4.120 0.005 0.000 0.248 56 V C 2.433 178.460 176.094 -0.111 0.000 1.053 56 V CA 1.674 63.897 62.300 -0.128 0.000 1.027 56 V CB -0.514 31.099 31.823 -0.350 0.000 0.646 56 V HN 0.320 nan 8.190 nan 0.000 0.447 57 I N -2.338 118.122 120.570 -0.183 0.000 3.728 57 I HA 0.050 4.223 4.170 0.005 0.000 0.307 57 I C 2.227 178.296 176.117 -0.079 0.000 1.276 57 I CA 0.702 61.927 61.300 -0.124 0.000 1.285 57 I CB -0.257 37.655 38.000 -0.146 0.000 1.038 57 I HN 0.211 nan 8.210 nan 0.000 0.445 58 Q N 1.794 121.548 119.800 -0.076 0.000 2.112 58 Q HA -0.237 4.106 4.340 0.005 0.000 0.206 58 Q C 2.306 178.301 176.000 -0.009 0.000 0.987 58 Q CA 2.978 58.752 55.803 -0.049 0.000 0.858 58 Q CB -0.723 27.991 28.738 -0.040 0.000 0.905 58 Q HN 0.551 nan 8.270 nan 0.000 0.420 59 T N -1.611 112.954 114.554 0.018 0.000 2.833 59 T HA -0.079 4.274 4.350 0.005 0.000 0.269 59 T C 1.511 176.237 174.700 0.044 0.000 1.054 59 T CA 1.454 63.577 62.100 0.039 0.000 1.135 59 T CB -0.576 68.329 68.868 0.061 0.000 0.869 59 T HN 0.532 nan 8.240 nan 0.000 0.466 60 G N 0.098 108.921 108.800 0.038 0.000 2.484 60 G HA2 -0.028 3.935 3.960 0.005 0.000 0.218 60 G HA3 -0.028 3.935 3.960 0.005 0.000 0.218 60 G C 1.601 176.556 174.900 0.091 0.000 1.130 60 G CA 0.800 45.936 45.100 0.060 0.000 0.784 60 G HN 0.503 nan 8.290 nan 0.000 0.543 61 V N 1.232 121.156 119.914 0.017 0.000 2.407 61 V HA -0.082 4.041 4.120 0.005 0.000 0.245 61 V C 2.360 178.546 176.094 0.154 0.000 1.041 61 V CA 1.922 64.225 62.300 0.005 0.000 1.040 61 V CB -0.298 31.464 31.823 -0.102 0.000 0.671 61 V HN 0.206 nan 8.190 nan 0.000 0.455 62 D N 0.104 120.545 120.400 0.069 0.000 2.224 62 D HA -0.036 4.607 4.640 0.005 0.000 0.205 62 D C 0.732 177.049 176.300 0.028 0.000 0.965 62 D CA 0.834 54.863 54.000 0.047 0.000 0.852 62 D CB -0.154 40.659 40.800 0.021 0.000 0.947 62 D HN 0.394 nan 8.370 nan 0.000 0.494 63 N N 0.895 119.614 118.700 0.032 0.000 2.776 63 N HA 0.139 4.882 4.740 0.005 0.000 0.245 63 N C -2.105 173.365 175.510 -0.067 0.000 1.121 63 N CA -1.065 51.975 53.050 -0.018 0.000 0.852 63 N CB 2.148 40.643 38.487 0.013 0.000 1.142 63 N HN -0.036 nan 8.380 nan 0.000 0.514 64 P HA -0.039 nan 4.420 nan 0.000 0.225 64 P C 0.888 178.071 177.300 -0.194 0.000 1.148 64 P CA 0.981 63.755 63.100 -0.543 0.000 0.779 64 P CB 0.401 31.572 31.700 -0.882 0.000 0.780 65 G N -0.854 107.889 108.800 -0.096 0.000 2.760 65 G HA2 -0.201 3.762 3.960 0.005 0.000 0.246 65 G HA3 -0.201 3.762 3.960 0.005 0.000 0.246 65 G C -1.185 173.723 174.900 0.014 0.000 1.359 65 G CA -0.532 44.563 45.100 -0.008 0.000 0.861 65 G HN 0.392 nan 8.290 nan 0.000 0.541 66 H N 1.316 120.361 119.070 -0.040 0.000 2.499 66 H HA 0.571 5.130 4.556 0.005 0.000 0.340 66 H C -0.901 174.434 175.328 0.012 0.000 1.148 66 H CA -1.154 54.867 56.048 -0.045 0.000 1.215 66 H CB 1.967 31.695 29.762 -0.057 0.000 1.529 66 H HN 0.262 nan 8.280 nan 0.000 0.510 67 P HA -0.146 nan 4.420 nan 0.000 0.231 67 P C 0.475 178.000 177.300 0.374 0.000 1.158 67 P CA 1.054 64.203 63.100 0.081 0.000 0.763 67 P CB 0.306 32.016 31.700 0.017 0.000 0.805 68 F N 0.132 120.115 119.950 0.055 0.000 2.231 68 F HA 0.184 4.714 4.527 0.005 0.000 0.267 68 F C 1.545 177.363 175.800 0.030 0.000 1.108 68 F CA -0.674 57.358 58.000 0.053 0.000 1.098 68 F CB -1.371 37.682 39.000 0.088 0.000 1.088 68 F HN -0.264 nan 8.300 nan 0.000 0.541 69 I N 1.751 122.480 120.570 0.265 0.000 2.416 69 I HA 0.083 4.256 4.170 0.005 0.000 0.288 69 I C -0.072 176.091 176.117 0.075 0.000 1.051 69 I CA -0.579 60.797 61.300 0.126 0.000 1.375 69 I CB 0.025 38.088 38.000 0.105 0.000 1.407 69 I HN 0.021 nan 8.210 nan 0.000 0.516 70 M N 6.858 126.471 119.600 0.021 0.000 2.185 70 M HA 0.189 4.672 4.480 0.005 0.000 0.357 70 M C 0.265 176.570 176.300 0.008 0.000 1.260 70 M CA -0.147 55.119 55.300 -0.057 0.000 1.124 70 M CB 0.656 33.130 32.600 -0.211 0.000 1.600 70 M HN 0.734 nan 8.290 nan 0.000 0.467 71 T N -0.144 114.418 114.554 0.013 0.000 2.943 71 T HA 0.509 4.862 4.350 0.005 0.000 0.284 71 T C 1.072 175.867 174.700 0.160 0.000 1.015 71 T CA -1.028 61.123 62.100 0.083 0.000 1.042 71 T CB 1.571 70.478 68.868 0.066 0.000 1.055 71 T HN 0.370 nan 8.240 nan 0.000 0.500 72 V N 1.141 121.182 119.914 0.211 0.000 2.407 72 V HA 0.206 4.329 4.120 0.005 0.000 0.245 72 V C 2.349 178.560 176.094 0.194 0.000 1.041 72 V CA 1.765 64.225 62.300 0.266 0.000 1.040 72 V CB -1.455 30.487 31.823 0.199 0.000 0.671 72 V HN 1.419 nan 8.190 nan 0.000 0.455 73 G N 0.258 109.140 108.800 0.137 0.000 2.143 73 G HA2 -0.278 3.685 3.960 0.005 0.000 0.248 73 G HA3 -0.278 3.685 3.960 0.005 0.000 0.248 73 G C 0.144 175.092 174.900 0.079 0.000 0.991 73 G CA 0.378 45.537 45.100 0.098 0.000 0.689 73 G HN 1.155 nan 8.290 nan 0.000 0.522 74 C N -2.133 117.237 119.300 0.118 0.000 3.285 74 C HA 0.928 5.391 4.460 0.005 0.000 0.325 74 C C -0.084 175.042 174.990 0.228 0.000 1.304 74 C CA -0.602 58.486 59.018 0.116 0.000 1.319 74 C CB 1.665 29.413 27.740 0.014 0.000 1.640 74 C HN 1.778 nan 8.230 nan 0.000 0.477 75 V N -1.544 118.530 119.914 0.267 0.000 3.114 75 V HA 0.995 5.118 4.120 0.005 0.000 0.308 75 V C -0.002 176.288 176.094 0.326 0.000 1.168 75 V CA -0.185 62.277 62.300 0.269 0.000 1.015 75 V CB 1.148 33.087 31.823 0.194 0.000 1.050 75 V HN 2.150 nan 8.190 nan 0.000 0.433 76 A N 1.355 124.176 122.820 0.001 0.000 2.310 76 A HA 0.789 5.112 4.320 0.005 0.000 0.299 76 A C 1.041 178.353 177.584 -0.453 0.000 1.147 76 A CA 0.079 51.936 52.037 -0.300 0.000 0.818 76 A CB 1.104 19.640 19.000 -0.773 0.000 1.096 76 A HN 1.927 nan 8.150 nan 0.000 0.495 77 G N 0.406 108.531 108.800 -1.125 0.000 3.044 77 G HA2 0.418 4.381 3.960 0.005 0.000 0.223 77 G HA3 0.418 4.381 3.960 0.005 0.000 0.223 77 G C -0.122 174.420 174.900 -0.597 0.000 1.123 77 G CA 0.785 45.020 45.100 -1.442 0.000 0.765 77 G HN 0.917 nan 8.290 nan 0.000 0.546 78 D N -2.443 117.728 120.400 -0.381 0.000 2.738 78 D HA 0.073 4.716 4.640 0.005 0.000 0.308 78 D C 0.586 176.860 176.300 -0.044 0.000 1.311 78 D CA -0.699 53.243 54.000 -0.098 0.000 0.799 78 D CB 0.549 41.349 40.800 -0.001 0.000 1.332 78 D HN -0.090 nan 8.370 nan 0.000 0.441 79 E N -0.307 119.919 120.200 0.042 0.000 2.077 79 E HA -0.196 4.157 4.350 0.005 0.000 0.193 79 E C 1.217 177.870 176.600 0.088 0.000 0.989 79 E CA 1.215 57.667 56.400 0.087 0.000 0.800 79 E CB 0.093 29.849 29.700 0.094 0.000 0.746 79 E HN 0.517 nan 8.360 nan 0.000 0.452 80 E N -0.099 120.137 120.200 0.059 0.000 2.265 80 E HA -0.142 4.211 4.350 0.005 0.000 0.196 80 E C 2.057 178.694 176.600 0.063 0.000 0.996 80 E CA 0.742 57.174 56.400 0.053 0.000 0.832 80 E CB 0.059 29.784 29.700 0.042 0.000 0.756 80 E HN 0.159 nan 8.360 nan 0.000 0.491 81 S N 0.182 115.917 115.700 0.060 0.000 2.383 81 S HA -0.178 4.295 4.470 0.005 0.000 0.229 81 S C 1.497 176.197 174.600 0.167 0.000 1.030 81 S CA 1.066 59.378 58.200 0.187 0.000 1.002 81 S CB -0.260 62.964 63.200 0.041 0.000 0.829 81 S HN 0.364 nan 8.310 nan 0.000 0.467 82 Y N 1.295 121.591 120.300 -0.007 0.000 2.421 82 Y HA -0.009 4.544 4.550 0.005 0.000 0.292 82 Y C 2.441 178.407 175.900 0.110 0.000 1.136 82 Y CA 0.973 59.015 58.100 -0.096 0.000 1.255 82 Y CB -0.131 38.188 38.460 -0.235 0.000 0.991 82 Y HN 0.361 nan 8.280 nan 0.000 0.552 83 E N -0.508 119.803 120.200 0.185 0.000 2.099 83 E HA -0.073 4.280 4.350 0.005 0.000 0.191 83 E C 2.043 178.651 176.600 0.014 0.000 0.962 83 E CA 0.758 57.218 56.400 0.100 0.000 0.826 83 E CB -0.039 29.689 29.700 0.046 0.000 0.788 83 E HN 0.143 nan 8.360 nan 0.000 0.461 84 V N 0.658 120.507 119.914 -0.109 0.000 2.490 84 V HA -0.184 3.939 4.120 0.005 0.000 0.250 84 V C 0.974 176.671 176.094 -0.662 0.000 1.061 84 V CA 1.399 63.439 62.300 -0.433 0.000 1.064 84 V CB -0.405 31.020 31.823 -0.663 0.000 0.670 84 V HN 0.270 nan 8.190 nan 0.000 0.461 85 F N 0.242 120.316 119.950 0.207 0.000 2.850 85 F HA 0.267 4.797 4.527 0.005 0.000 0.306 85 F C 1.688 177.637 175.800 0.249 0.000 1.162 85 F CA -0.817 57.288 58.000 0.176 0.000 1.327 85 F CB -0.448 38.618 39.000 0.110 0.000 0.953 85 F HN 0.129 nan 8.300 nan 0.000 0.507 86 K N -0.231 120.356 120.400 0.312 0.000 2.211 86 K HA -0.195 4.128 4.320 0.005 0.000 0.204 86 K C 1.025 177.768 176.600 0.239 0.000 1.047 86 K CA 1.860 58.335 56.287 0.313 0.000 0.935 86 K CB -0.221 32.395 32.500 0.192 0.000 0.728 86 K HN 0.185 nan 8.250 nan 0.000 0.452 87 E N 0.829 121.134 120.200 0.173 0.000 2.265 87 E HA -0.085 4.268 4.350 0.005 0.000 0.196 87 E C 1.764 178.436 176.600 0.120 0.000 0.996 87 E CA 0.667 57.144 56.400 0.127 0.000 0.832 87 E CB 0.024 29.783 29.700 0.098 0.000 0.756 87 E HN 0.257 nan 8.360 nan 0.000 0.491 88 L N -0.844 120.444 121.223 0.110 0.000 2.189 88 L HA 0.049 4.392 4.340 0.005 0.000 0.199 88 L C 1.559 178.458 176.870 0.049 0.000 1.074 88 L CA 1.374 56.216 54.840 0.005 0.000 0.783 88 L CB -0.479 41.481 42.059 -0.165 0.000 0.955 88 L HN 0.099 nan 8.230 nan 0.000 0.460 89 F N 1.217 121.283 119.950 0.194 0.000 2.234 89 F HA -0.160 4.370 4.527 0.005 0.000 0.299 89 F C 2.341 178.269 175.800 0.213 0.000 1.087 89 F CA 1.164 59.298 58.000 0.223 0.000 1.340 89 F CB -0.609 38.585 39.000 0.322 0.000 1.031 89 F HN 0.194 nan 8.300 nan 0.000 0.500 90 D N 0.247 120.867 120.400 0.367 0.000 2.084 90 D HA -0.129 4.514 4.640 0.005 0.000 0.194 90 D C -0.383 176.048 176.300 0.218 0.000 0.990 90 D CA 1.521 55.689 54.000 0.279 0.000 0.826 90 D CB -1.838 39.088 40.800 0.209 0.000 0.971 90 D HN 0.162 nan 8.370 nan 0.000 0.453 91 P HA -0.059 nan 4.420 nan 0.000 0.218 91 P C 1.775 179.158 177.300 0.139 0.000 1.149 91 P CA 0.545 63.728 63.100 0.138 0.000 0.817 91 P CB 0.128 31.896 31.700 0.113 0.000 0.785 92 V N -0.216 119.793 119.914 0.158 0.000 2.295 92 V HA -0.224 3.899 4.120 0.005 0.000 0.246 92 V C 2.386 178.514 176.094 0.056 0.000 1.049 92 V CA 1.618 63.988 62.300 0.115 0.000 1.024 92 V CB -1.010 30.919 31.823 0.176 0.000 0.648 92 V HN 0.031 nan 8.190 nan 0.000 0.447 93 I N -0.105 120.579 120.570 0.190 0.000 2.226 93 I HA -0.263 3.910 4.170 0.005 0.000 0.245 93 I C 2.568 178.818 176.117 0.221 0.000 1.100 93 I CA 1.882 63.324 61.300 0.237 0.000 1.374 93 I CB -0.311 37.853 38.000 0.273 0.000 1.057 93 I HN 0.401 nan 8.210 nan 0.000 0.413 94 E N 0.878 121.195 120.200 0.196 0.000 2.077 94 E HA -0.308 4.045 4.350 0.005 0.000 0.193 94 E C 1.720 178.393 176.600 0.120 0.000 0.989 94 E CA 1.847 58.356 56.400 0.181 0.000 0.800 94 E CB 0.035 29.821 29.700 0.143 0.000 0.746 94 E HN 0.373 nan 8.360 nan 0.000 0.452 95 D N -0.479 119.956 120.400 0.059 0.000 2.123 95 D HA -0.133 4.510 4.640 0.005 0.000 0.200 95 D C 2.065 178.323 176.300 -0.069 0.000 0.976 95 D CA 0.906 54.935 54.000 0.047 0.000 0.831 95 D CB -0.009 40.871 40.800 0.134 0.000 0.974 95 D HN -0.034 nan 8.370 nan 0.000 0.469 96 R N -0.351 119.934 120.500 -0.358 0.000 2.115 96 R HA -0.017 4.326 4.340 0.005 0.000 0.226 96 R C 0.644 176.697 176.300 -0.412 0.000 1.100 96 R CA 1.350 57.130 56.100 -0.533 0.000 0.980 96 R CB -0.333 29.534 30.300 -0.722 0.000 0.875 96 R HN 0.266 nan 8.270 nan 0.000 0.445 97 H N -0.880 118.182 119.070 -0.012 0.000 2.507 97 H HA 0.290 4.849 4.556 0.005 0.000 0.281 97 H C 0.196 175.588 175.328 0.107 0.000 1.160 97 H CA 0.210 56.277 56.048 0.032 0.000 0.981 97 H CB 0.304 30.051 29.762 -0.024 0.000 1.665 97 H HN 0.427 nan 8.280 nan 0.000 0.554 98 G N 0.758 109.652 108.800 0.157 0.000 2.305 98 G HA2 -0.256 3.707 3.960 0.005 0.000 0.287 98 G HA3 -0.256 3.707 3.960 0.005 0.000 0.287 98 G C 1.146 176.144 174.900 0.162 0.000 1.036 98 G CA 0.594 45.786 45.100 0.154 0.000 0.887 98 G HN 0.929 nan 8.290 nan 0.000 0.505 99 G N -2.143 106.754 108.800 0.162 0.000 2.144 99 G HA2 -0.139 3.824 3.960 0.005 0.000 0.218 99 G HA3 -0.139 3.824 3.960 0.005 0.000 0.218 99 G C 0.330 175.321 174.900 0.151 0.000 0.988 99 G CA 0.429 45.607 45.100 0.131 0.000 0.659 99 G HN 1.809 nan 8.290 nan 0.000 0.522 100 Y N 3.086 123.440 120.300 0.089 0.000 2.677 100 Y HA 0.420 4.972 4.550 0.005 0.000 0.335 100 Y C 0.860 176.814 175.900 0.090 0.000 1.162 100 Y CA 0.091 58.235 58.100 0.073 0.000 1.483 100 Y CB 0.458 38.953 38.460 0.057 0.000 1.209 100 Y HN 0.079 nan 8.280 nan 0.000 0.528 101 K N 7.498 127.736 120.400 -0.269 0.000 2.087 101 K HA 0.223 4.546 4.320 0.005 0.000 0.255 101 K C -1.886 174.660 176.600 -0.090 0.000 0.988 101 K CA -1.912 54.296 56.287 -0.132 0.000 0.915 101 K CB 0.755 33.174 32.500 -0.135 0.000 1.043 101 K HN 0.366 nan 8.250 nan 0.000 0.457 102 P HA -0.122 nan 4.420 nan 0.000 0.221 102 P C 0.849 177.928 177.300 -0.368 0.000 1.145 102 P CA 1.335 64.369 63.100 -0.110 0.000 0.795 102 P CB 0.164 31.816 31.700 -0.080 0.000 0.775 103 T N -6.239 108.182 114.554 -0.221 0.000 3.086 103 T HA 0.112 4.465 4.350 0.005 0.000 0.250 103 T C 0.537 175.145 174.700 -0.154 0.000 1.074 103 T CA -0.255 61.725 62.100 -0.200 0.000 0.988 103 T CB -0.412 68.377 68.868 -0.132 0.000 0.988 103 T HN -0.122 nan 8.240 nan 0.000 0.530 104 D N 1.915 122.190 120.400 -0.208 0.000 2.344 104 D HA 0.377 5.020 4.640 0.005 0.000 0.244 104 D C -0.111 176.193 176.300 0.008 0.000 1.134 104 D CA -0.127 53.712 54.000 -0.268 0.000 0.930 104 D CB 1.011 41.318 40.800 -0.823 0.000 1.175 104 D HN 0.393 nan 8.370 nan 0.000 0.437 105 E N -0.204 120.023 120.200 0.044 0.000 2.183 105 E HA 0.202 4.555 4.350 0.005 0.000 0.271 105 E C -1.010 175.706 176.600 0.193 0.000 0.919 105 E CA -0.729 55.746 56.400 0.125 0.000 0.781 105 E CB 1.303 31.033 29.700 0.051 0.000 1.140 105 E HN 0.340 nan 8.360 nan 0.000 0.402 106 H N 2.901 122.021 119.070 0.084 0.000 2.488 106 H HA 0.261 4.820 4.556 0.005 0.000 0.322 106 H C -0.998 174.361 175.328 0.051 0.000 1.078 106 H CA -0.594 55.468 56.048 0.023 0.000 1.260 106 H CB 0.536 30.219 29.762 -0.133 0.000 1.425 106 H HN 0.057 nan 8.280 nan 0.000 0.471 107 K N 4.250 124.302 120.400 -0.580 0.000 2.185 107 K HA 0.261 4.584 4.320 0.005 0.000 0.269 107 K C -0.477 175.919 176.600 -0.341 0.000 0.987 107 K CA -0.641 55.477 56.287 -0.282 0.000 0.865 107 K CB 1.641 34.061 32.500 -0.133 0.000 1.090 107 K HN 0.667 nan 8.250 nan 0.000 0.450 108 T N 1.912 116.469 114.554 0.006 0.000 2.845 108 T HA 0.191 4.544 4.350 0.005 0.000 0.288 108 T C -0.555 174.219 174.700 0.123 0.000 0.980 108 T CA -0.258 61.937 62.100 0.158 0.000 1.071 108 T CB 0.626 69.638 68.868 0.240 0.000 0.941 108 T HN 0.342 nan 8.240 nan 0.000 0.487 109 D N 3.009 123.513 120.400 0.174 0.000 2.375 109 D HA 0.239 4.882 4.640 0.005 0.000 0.241 109 D C -0.482 175.957 176.300 0.232 0.000 1.361 109 D CA -0.461 53.635 54.000 0.160 0.000 0.995 109 D CB 0.616 41.496 40.800 0.133 0.000 1.312 109 D HN 0.345 nan 8.370 nan 0.000 0.576 110 L N 3.122 124.444 121.223 0.164 0.000 3.094 110 L HA 0.321 4.664 4.340 0.005 0.000 0.254 110 L C 0.404 177.272 176.870 -0.004 0.000 1.298 110 L CA -0.333 54.573 54.840 0.110 0.000 1.050 110 L CB 0.053 42.157 42.059 0.074 0.000 1.420 110 L HN 0.167 nan 8.230 nan 0.000 0.548 111 N N 0.922 119.655 118.700 0.054 0.000 2.589 111 N HA 0.263 5.006 4.740 0.005 0.000 0.232 111 N C 0.916 176.471 175.510 0.074 0.000 1.015 111 N CA 0.036 53.101 53.050 0.026 0.000 0.931 111 N CB 1.725 40.237 38.487 0.043 0.000 1.150 111 N HN 0.221 nan 8.380 nan 0.000 0.512 112 A N 3.026 125.824 122.820 -0.038 0.000 2.024 112 A HA -0.150 4.173 4.320 0.005 0.000 0.220 112 A C 1.352 179.026 177.584 0.149 0.000 1.164 112 A CA 1.318 53.390 52.037 0.058 0.000 0.643 112 A CB -0.135 18.796 19.000 -0.116 0.000 0.806 112 A HN 0.661 nan 8.150 nan 0.000 0.451 113 D N 0.378 120.825 120.400 0.078 0.000 2.309 113 D HA -0.102 4.541 4.640 0.005 0.000 0.212 113 D C 1.016 177.367 176.300 0.086 0.000 0.968 113 D CA 0.774 54.816 54.000 0.070 0.000 0.882 113 D CB -0.336 40.487 40.800 0.039 0.000 0.918 113 D HN 0.393 nan 8.370 nan 0.000 0.503 114 N N 0.325 119.094 118.700 0.115 0.000 2.463 114 N HA -0.017 4.726 4.740 0.005 0.000 0.181 114 N C 0.555 176.131 175.510 0.110 0.000 1.078 114 N CA -0.083 53.029 53.050 0.104 0.000 0.902 114 N CB 0.198 38.748 38.487 0.106 0.000 0.970 114 N HN 0.208 nan 8.380 nan 0.000 0.451 115 L N 2.144 123.460 121.223 0.154 0.000 2.360 115 L HA 0.121 4.464 4.340 0.005 0.000 0.276 115 L C -0.229 176.680 176.870 0.066 0.000 1.121 115 L CA 0.026 54.925 54.840 0.098 0.000 0.845 115 L CB 0.609 42.747 42.059 0.132 0.000 1.143 115 L HN -0.075 nan 8.230 nan 0.000 0.452 116 Q N 4.640 124.460 119.800 0.033 0.000 2.303 116 Q HA 0.556 4.899 4.340 0.005 0.000 0.257 116 Q C 0.564 176.572 176.000 0.014 0.000 0.941 116 Q CA 0.479 56.297 55.803 0.025 0.000 0.931 116 Q CB 1.147 29.896 28.738 0.017 0.000 1.215 116 Q HN 1.010 nan 8.270 nan 0.000 0.437 117 G N 1.971 110.783 108.800 0.019 0.000 2.601 117 G HA2 -0.085 3.878 3.960 0.005 0.000 0.252 117 G HA3 -0.085 3.878 3.960 0.005 0.000 0.252 117 G C 0.502 175.410 174.900 0.014 0.000 1.294 117 G CA 0.176 45.284 45.100 0.014 0.000 0.912 117 G HN 1.496 nan 8.290 nan 0.000 0.574 118 G N -1.496 107.307 108.800 0.006 0.000 2.141 118 G HA2 -0.052 3.911 3.960 0.005 0.000 0.242 118 G HA3 -0.052 3.911 3.960 0.005 0.000 0.242 118 G C 0.712 175.622 174.900 0.017 0.000 0.982 118 G CA 1.271 46.372 45.100 0.002 0.000 0.662 118 G HN 2.051 nan 8.290 nan 0.000 0.527 119 D N -0.283 120.130 120.400 0.022 0.000 2.350 119 D HA 0.191 4.834 4.640 0.005 0.000 0.213 119 D C 0.596 176.911 176.300 0.025 0.000 1.031 119 D CA 0.513 54.530 54.000 0.028 0.000 0.861 119 D CB 0.436 41.254 40.800 0.030 0.000 0.926 119 D HN 0.232 nan 8.370 nan 0.000 0.520 120 D N 0.548 120.960 120.400 0.020 0.000 2.968 120 D HA 0.169 4.812 4.640 0.005 0.000 0.301 120 D C -0.446 175.867 176.300 0.021 0.000 1.226 120 D CA -0.361 53.653 54.000 0.023 0.000 0.746 120 D CB 0.437 41.250 40.800 0.022 0.000 1.278 120 D HN 0.077 nan 8.370 nan 0.000 0.544 121 L N 0.956 122.192 121.223 0.021 0.000 2.499 121 L HA 0.077 4.420 4.340 0.005 0.000 0.273 121 L C 1.044 177.943 176.870 0.049 0.000 1.195 121 L CA -0.044 54.809 54.840 0.022 0.000 0.882 121 L CB 0.419 42.489 42.059 0.020 0.000 1.133 121 L HN 0.084 nan 8.230 nan 0.000 0.483 122 D N 6.180 126.617 120.400 0.061 0.000 2.479 122 D HA -0.037 4.606 4.640 0.005 0.000 0.257 122 D C -1.371 175.034 176.300 0.175 0.000 1.230 122 D CA -1.138 52.939 54.000 0.129 0.000 0.912 122 D CB 1.045 41.944 40.800 0.166 0.000 1.130 122 D HN 0.299 nan 8.370 nan 0.000 0.515 123 P HA -0.051 nan 4.420 nan 0.000 0.242 123 P C 0.579 177.913 177.300 0.058 0.000 1.197 123 P CA 0.187 63.336 63.100 0.081 0.000 0.765 123 P CB 0.457 32.187 31.700 0.051 0.000 0.936 124 N N -1.014 117.735 118.700 0.082 0.000 2.512 124 N HA -0.072 4.671 4.740 0.005 0.000 0.183 124 N C 1.082 176.373 175.510 -0.366 0.000 1.073 124 N CA 0.978 53.968 53.050 -0.100 0.000 0.911 124 N CB -0.311 38.117 38.487 -0.097 0.000 0.964 124 N HN 0.340 nan 8.380 nan 0.000 0.447 125 Y N -0.710 119.601 120.300 0.017 0.000 2.678 125 Y HA 0.276 4.829 4.550 0.005 0.000 0.274 125 Y C 0.750 176.672 175.900 0.038 0.000 1.114 125 Y CA -0.214 57.901 58.100 0.025 0.000 1.274 125 Y CB 0.144 38.616 38.460 0.019 0.000 1.438 125 Y HN -0.314 nan 8.280 nan 0.000 0.493 126 V N 3.314 123.346 119.914 0.196 0.000 2.405 126 V HA -0.008 4.115 4.120 0.005 0.000 0.264 126 V C 0.761 176.906 176.094 0.084 0.000 1.048 126 V CA 0.281 62.655 62.300 0.123 0.000 0.966 126 V CB 0.534 32.412 31.823 0.093 0.000 1.015 126 V HN 0.353 nan 8.190 nan 0.000 0.477 127 L N 3.942 125.218 121.223 0.088 0.000 2.179 127 L HA 0.092 4.435 4.340 0.005 0.000 0.208 127 L C 0.945 177.847 176.870 0.054 0.000 1.096 127 L CA 0.854 55.736 54.840 0.069 0.000 0.779 127 L CB -0.042 42.071 42.059 0.089 0.000 0.922 127 L HN 0.823 nan 8.230 nan 0.000 0.443 128 S N -2.597 113.123 115.700 0.034 0.000 2.547 128 S HA 0.645 5.118 4.470 0.005 0.000 0.270 128 S C -0.736 173.798 174.600 -0.110 0.000 1.150 128 S CA -0.853 57.322 58.200 -0.041 0.000 0.850 128 S CB 2.097 65.250 63.200 -0.078 0.000 1.118 128 S HN -0.088 nan 8.310 nan 0.000 0.461 129 S N 1.161 116.806 115.700 -0.092 0.000 2.526 129 S HA 0.885 5.358 4.470 0.005 0.000 0.293 129 S C -0.673 173.868 174.600 -0.098 0.000 1.092 129 S CA -1.067 57.078 58.200 -0.091 0.000 0.980 129 S CB 1.421 64.600 63.200 -0.036 0.000 1.048 129 S HN 0.928 nan 8.310 nan 0.000 0.483 130 R N -0.255 120.174 120.500 -0.119 0.000 2.680 130 R HA 0.798 5.141 4.340 0.005 0.000 0.269 130 R C -2.236 173.984 176.300 -0.132 0.000 1.026 130 R CA -0.890 55.146 56.100 -0.106 0.000 0.889 130 R CB 1.012 31.228 30.300 -0.139 0.000 1.241 130 R HN 0.364 nan 8.270 nan 0.000 0.463 131 V N 1.958 121.785 119.914 -0.145 0.000 2.569 131 V HA 0.565 4.688 4.120 0.005 0.000 0.301 131 V C -0.840 175.103 176.094 -0.251 0.000 1.044 131 V CA -0.812 61.298 62.300 -0.316 0.000 0.874 131 V CB 1.561 33.053 31.823 -0.550 0.000 1.002 131 V HN 0.929 nan 8.190 nan 0.000 0.424 132 R N 2.165 122.551 120.500 -0.190 0.000 2.750 132 R HA 0.926 5.269 4.340 0.005 0.000 0.281 132 R C -0.732 175.614 176.300 0.078 0.000 0.972 132 R CA -0.284 55.801 56.100 -0.025 0.000 0.912 132 R CB 2.264 32.498 30.300 -0.110 0.000 1.187 132 R HN 0.630 nan 8.270 nan 0.000 0.464 133 T N 0.147 114.799 114.554 0.165 0.000 2.754 133 T HA 0.779 5.132 4.350 0.005 0.000 0.296 133 T C -1.189 173.493 174.700 -0.031 0.000 1.205 133 T CA -0.442 61.718 62.100 0.099 0.000 1.009 133 T CB 1.483 70.485 68.868 0.224 0.000 1.368 133 T HN 0.901 nan 8.240 nan 0.000 0.509 134 G N 1.214 109.967 108.800 -0.079 0.000 2.519 134 G HA2 0.743 4.706 3.960 0.005 0.000 0.307 134 G HA3 0.743 4.706 3.960 0.005 0.000 0.307 134 G C -1.510 173.254 174.900 -0.227 0.000 1.266 134 G CA -0.595 44.435 45.100 -0.117 0.000 0.970 134 G HN 0.595 nan 8.290 nan 0.000 0.481 135 R N -0.021 120.334 120.500 -0.242 0.000 2.725 135 R HA 0.650 4.993 4.340 0.005 0.000 0.277 135 R C -1.035 175.196 176.300 -0.114 0.000 0.987 135 R CA -0.741 55.147 56.100 -0.353 0.000 0.901 135 R CB 2.146 31.965 30.300 -0.801 0.000 1.207 135 R HN 0.525 nan 8.270 nan 0.000 0.463 136 S N 1.944 117.630 115.700 -0.024 0.000 2.501 136 S HA 0.551 5.024 4.470 0.005 0.000 0.301 136 S C 0.055 174.875 174.600 0.368 0.000 1.096 136 S CA -0.788 57.467 58.200 0.091 0.000 1.063 136 S CB 1.329 64.486 63.200 -0.071 0.000 1.042 136 S HN 0.298 nan 8.310 nan 0.000 0.494 137 I N 2.655 123.573 120.570 0.580 0.000 2.325 137 I HA 0.307 4.480 4.170 0.005 0.000 0.291 137 I C 0.783 177.149 176.117 0.415 0.000 1.019 137 I CA -0.460 61.044 61.300 0.340 0.000 1.302 137 I CB 0.573 38.577 38.000 0.006 0.000 1.401 137 I HN 0.655 nan 8.210 nan 0.000 0.485 138 R N 4.206 124.889 120.500 0.305 0.000 2.570 138 R HA 0.312 4.655 4.340 0.005 0.000 0.277 138 R C 1.003 177.375 176.300 0.121 0.000 1.039 138 R CA 1.225 57.455 56.100 0.217 0.000 1.065 138 R CB 0.291 30.695 30.300 0.173 0.000 0.964 138 R HN 0.963 nan 8.270 nan 0.000 0.428 139 G N 2.767 111.565 108.800 -0.002 0.000 2.179 139 G HA2 -0.223 3.740 3.960 0.005 0.000 0.220 139 G HA3 -0.223 3.740 3.960 0.005 0.000 0.220 139 G C -0.498 174.051 174.900 -0.586 0.000 0.990 139 G CA -0.140 44.785 45.100 -0.291 0.000 0.646 139 G HN 0.492 nan 8.290 nan 0.000 0.517 140 F N 0.436 120.434 119.950 0.079 0.000 2.565 140 F HA 0.643 5.173 4.527 0.005 0.000 0.313 140 F C 1.077 176.971 175.800 0.156 0.000 1.091 140 F CA -1.106 56.927 58.000 0.056 0.000 0.915 140 F CB 1.275 40.218 39.000 -0.094 0.000 1.208 140 F HN 0.139 nan 8.300 nan 0.000 0.453 141 C N 2.705 122.186 119.300 0.302 0.000 2.700 141 C HA 0.361 4.824 4.460 0.005 0.000 0.397 141 C C 0.717 175.906 174.990 0.331 0.000 1.301 141 C CA -0.805 58.364 59.018 0.253 0.000 2.219 141 C CB -0.216 27.658 27.740 0.223 0.000 2.699 141 C HN 0.534 nan 8.230 nan 0.000 0.669 142 L N 2.620 123.937 121.223 0.156 0.000 2.456 142 L HA 0.217 4.560 4.340 0.005 0.000 0.257 142 L C -1.305 175.640 176.870 0.124 0.000 1.162 142 L CA -1.255 53.620 54.840 0.058 0.000 0.808 142 L CB 0.087 42.088 42.059 -0.096 0.000 1.136 142 L HN 0.408 nan 8.230 nan 0.000 0.466 143 P HA -0.121 nan 4.420 nan 0.000 0.217 143 P C -1.545 175.850 177.300 0.158 0.000 1.148 143 P CA 1.365 64.552 63.100 0.146 0.000 0.834 143 P CB -0.630 31.146 31.700 0.127 0.000 0.783 144 P HA -0.167 nan 4.420 nan 0.000 0.218 144 P C 1.368 178.855 177.300 0.311 0.000 1.148 144 P CA 1.669 64.899 63.100 0.217 0.000 0.822 144 P CB -0.176 31.663 31.700 0.230 0.000 0.784 145 H N -1.666 117.492 119.070 0.146 0.000 2.788 145 H HA 0.133 4.692 4.556 0.005 0.000 0.262 145 H C 0.234 175.650 175.328 0.147 0.000 0.968 145 H CA -0.466 55.692 56.048 0.182 0.000 1.218 145 H CB -0.549 29.297 29.762 0.140 0.000 1.443 145 H HN 0.086 nan 8.280 nan 0.000 0.478 146 C N 2.579 121.967 119.300 0.146 0.000 2.634 146 C HA 0.479 4.942 4.460 0.005 0.000 0.417 146 C C 1.299 176.307 174.990 0.031 0.000 1.334 146 C CA -0.352 58.713 59.018 0.078 0.000 1.829 146 C CB -0.531 27.290 27.740 0.135 0.000 2.665 146 C HN 0.643 nan 8.230 nan 0.000 0.614 147 S N 3.498 119.200 115.700 0.003 0.000 2.614 147 S HA 0.321 4.794 4.470 0.005 0.000 0.265 147 S C 1.135 175.748 174.600 0.022 0.000 1.303 147 S CA -0.443 57.763 58.200 0.010 0.000 1.000 147 S CB 0.564 63.767 63.200 0.004 0.000 0.935 147 S HN 0.877 nan 8.310 nan 0.000 0.551 148 R N 0.880 121.394 120.500 0.024 0.000 2.103 148 R HA -0.110 4.233 4.340 0.005 0.000 0.242 148 R C 2.478 178.779 176.300 0.001 0.000 1.142 148 R CA 1.720 57.828 56.100 0.014 0.000 0.960 148 R CB -1.284 29.029 30.300 0.022 0.000 0.858 148 R HN 0.891 nan 8.270 nan 0.000 0.439 149 G N 0.803 109.610 108.800 0.012 0.000 2.418 149 G HA2 -0.263 3.700 3.960 0.005 0.000 0.217 149 G HA3 -0.263 3.700 3.960 0.005 0.000 0.217 149 G C 1.106 176.014 174.900 0.012 0.000 1.158 149 G CA 0.624 45.732 45.100 0.013 0.000 0.771 149 G HN 0.359 nan 8.290 nan 0.000 0.545 150 E N -0.177 120.044 120.200 0.036 0.000 2.051 150 E HA -0.119 4.234 4.350 0.005 0.000 0.192 150 E C 2.544 179.059 176.600 -0.141 0.000 0.991 150 E CA 0.611 57.052 56.400 0.068 0.000 0.799 150 E CB -0.139 29.650 29.700 0.149 0.000 0.748 150 E HN 0.329 nan 8.360 nan 0.000 0.449 151 R N 1.023 121.462 120.500 -0.101 0.000 2.091 151 R HA -0.133 4.210 4.340 0.005 0.000 0.238 151 R C 2.303 178.494 176.300 -0.182 0.000 1.136 151 R CA 1.389 57.400 56.100 -0.148 0.000 0.959 151 R CB 0.021 30.284 30.300 -0.062 0.000 0.856 151 R HN 0.036 nan 8.270 nan 0.000 0.437 152 R N -0.407 120.019 120.500 -0.124 0.000 2.096 152 R HA -0.070 4.273 4.340 0.005 0.000 0.235 152 R C 2.284 178.483 176.300 -0.168 0.000 1.127 152 R CA 1.339 57.372 56.100 -0.111 0.000 0.968 152 R CB -0.252 30.014 30.300 -0.057 0.000 0.861 152 R HN 0.245 nan 8.270 nan 0.000 0.440 153 A N 1.060 123.759 122.820 -0.200 0.000 1.898 153 A HA -0.123 4.200 4.320 0.005 0.000 0.216 153 A C 2.114 179.392 177.584 -0.510 0.000 1.181 153 A CA 1.130 53.014 52.037 -0.254 0.000 0.620 153 A CB -0.417 18.525 19.000 -0.097 0.000 0.819 153 A HN 0.171 nan 8.150 nan 0.000 0.442 154 I N -0.451 119.671 120.570 -0.746 0.000 2.163 154 I HA -0.286 3.887 4.170 0.005 0.000 0.243 154 I C 2.559 178.403 176.117 -0.454 0.000 1.085 154 I CA 1.860 62.678 61.300 -0.803 0.000 1.347 154 I CB -0.311 37.181 38.000 -0.846 0.000 1.044 154 I HN 0.544 nan 8.210 nan 0.000 0.408 155 E N 1.491 121.499 120.200 -0.319 0.000 2.058 155 E HA -0.323 4.030 4.350 0.005 0.000 0.194 155 E C 2.250 178.692 176.600 -0.264 0.000 0.997 155 E CA 1.675 57.935 56.400 -0.233 0.000 0.801 155 E CB -0.034 29.584 29.700 -0.136 0.000 0.746 155 E HN 0.343 nan 8.360 nan 0.000 0.450 156 K N 0.377 120.642 120.400 -0.225 0.000 2.026 156 K HA -0.187 4.136 4.320 0.005 0.000 0.208 156 K C 2.458 178.952 176.600 -0.177 0.000 1.048 156 K CA 1.674 57.854 56.287 -0.178 0.000 0.929 156 K CB -0.287 32.141 32.500 -0.120 0.000 0.713 156 K HN 0.228 nan 8.250 nan 0.000 0.439 157 L N -0.850 120.235 121.223 -0.229 0.000 2.141 157 L HA 0.020 4.363 4.340 0.005 0.000 0.209 157 L C 1.998 178.851 176.870 -0.029 0.000 1.094 157 L CA 1.510 56.238 54.840 -0.188 0.000 0.763 157 L CB -0.658 41.102 42.059 -0.499 0.000 0.908 157 L HN -0.069 nan 8.230 nan 0.000 0.437 158 S N 0.173 115.817 115.700 -0.093 0.000 2.371 158 S HA -0.054 4.419 4.470 0.005 0.000 0.224 158 S C 2.039 176.528 174.600 -0.186 0.000 1.029 158 S CA 1.274 59.480 58.200 0.010 0.000 0.978 158 S CB -0.462 62.710 63.200 -0.046 0.000 0.833 158 S HN 0.303 nan 8.310 nan 0.000 0.466 159 V N 2.050 121.785 119.914 -0.297 0.000 2.343 159 V HA -0.192 3.931 4.120 0.005 0.000 0.247 159 V C 2.520 178.486 176.094 -0.214 0.000 1.051 159 V CA 1.942 64.024 62.300 -0.363 0.000 1.036 159 V CB -0.589 30.939 31.823 -0.492 0.000 0.654 159 V HN 0.550 nan 8.190 nan 0.000 0.451 160 E N 0.379 120.491 120.200 -0.145 0.000 2.031 160 E HA -0.251 4.102 4.350 0.005 0.000 0.193 160 E C 2.255 178.783 176.600 -0.119 0.000 0.994 160 E CA 1.556 57.903 56.400 -0.089 0.000 0.800 160 E CB -0.250 29.427 29.700 -0.038 0.000 0.752 160 E HN 0.538 nan 8.360 nan 0.000 0.447 161 A N 1.301 124.029 122.820 -0.152 0.000 1.865 161 A HA -0.178 4.145 4.320 0.005 0.000 0.217 161 A C 2.288 179.658 177.584 -0.358 0.000 1.191 161 A CA 1.529 53.391 52.037 -0.293 0.000 0.623 161 A CB -0.850 17.787 19.000 -0.605 0.000 0.826 161 A HN 0.348 nan 8.150 nan 0.000 0.444 162 L N -0.654 120.299 121.223 -0.450 0.000 2.131 162 L HA -0.125 4.218 4.340 0.005 0.000 0.210 162 L C 2.658 179.341 176.870 -0.312 0.000 1.092 162 L CA 0.934 55.376 54.840 -0.663 0.000 0.759 162 L CB -0.667 40.684 42.059 -1.180 0.000 0.903 162 L HN 0.506 nan 8.230 nan 0.000 0.435 163 G N -1.580 107.133 108.800 -0.145 0.000 2.598 163 G HA2 -0.148 3.816 3.960 0.005 0.000 0.215 163 G HA3 -0.148 3.816 3.960 0.005 0.000 0.215 163 G C 1.596 176.493 174.900 -0.005 0.000 1.131 163 G CA 0.599 45.703 45.100 0.008 0.000 0.785 163 G HN 0.312 nan 8.290 nan 0.000 0.539 164 S N -0.256 115.403 115.700 -0.068 0.000 2.548 164 S HA 0.287 4.760 4.470 0.005 0.000 0.215 164 S C 0.902 175.472 174.600 -0.049 0.000 0.976 164 S CA -0.462 57.703 58.200 -0.058 0.000 0.908 164 S CB 0.039 63.186 63.200 -0.088 0.000 0.781 164 S HN 0.211 nan 8.310 nan 0.000 0.519 165 L N 1.873 123.070 121.223 -0.043 0.000 2.416 165 L HA 0.406 4.749 4.340 0.005 0.000 0.272 165 L C 0.895 177.803 176.870 0.064 0.000 1.161 165 L CA -0.442 54.397 54.840 -0.002 0.000 0.845 165 L CB 0.457 42.529 42.059 0.021 0.000 1.119 165 L HN 0.200 nan 8.230 nan 0.000 0.464 166 G N 0.544 109.366 108.800 0.037 0.000 3.042 166 G HA2 0.625 4.588 3.960 0.005 0.000 0.278 166 G HA3 0.625 4.588 3.960 0.005 0.000 0.278 166 G C 0.061 174.984 174.900 0.039 0.000 1.371 166 G CA -0.088 45.038 45.100 0.043 0.000 1.009 166 G HN 0.931 nan 8.290 nan 0.000 0.523 167 G N 0.379 109.198 108.800 0.033 0.000 2.591 167 G HA2 -0.389 3.574 3.960 0.005 0.000 0.298 167 G HA3 -0.389 3.574 3.960 0.005 0.000 0.298 167 G C 1.107 176.030 174.900 0.038 0.000 1.195 167 G CA 1.579 46.694 45.100 0.025 0.000 0.989 167 G HN 1.177 nan 8.290 nan 0.000 0.551 168 D N 0.298 120.713 120.400 0.026 0.000 2.265 168 D HA 0.028 4.671 4.640 0.005 0.000 0.208 168 D C 2.256 178.599 176.300 0.072 0.000 0.977 168 D CA 1.565 55.587 54.000 0.036 0.000 0.871 168 D CB -0.149 40.657 40.800 0.009 0.000 0.925 168 D HN 0.370 nan 8.370 nan 0.000 0.485 169 L N -0.430 120.845 121.223 0.086 0.000 2.728 169 L HA 0.195 4.538 4.340 0.005 0.000 0.238 169 L C 0.727 177.788 176.870 0.317 0.000 1.143 169 L CA -0.446 54.518 54.840 0.207 0.000 0.937 169 L CB -0.078 42.041 42.059 0.101 0.000 1.225 169 L HN -0.086 nan 8.230 nan 0.000 0.507 170 K N 1.179 121.691 120.400 0.187 0.000 2.489 170 K HA 0.308 4.631 4.320 0.005 0.000 0.278 170 K C 0.328 177.016 176.600 0.147 0.000 1.000 170 K CA 0.564 56.964 56.287 0.188 0.000 1.012 170 K CB 0.710 33.268 32.500 0.097 0.000 0.903 170 K HN 0.121 nan 8.250 nan 0.000 0.485 171 G N 2.548 111.454 108.800 0.176 0.000 2.846 171 G HA2 0.402 4.365 3.960 0.005 0.000 0.299 171 G HA3 0.402 4.365 3.960 0.005 0.000 0.299 171 G C -1.569 173.190 174.900 -0.235 0.000 1.242 171 G CA -0.524 44.407 45.100 -0.282 0.000 0.800 171 G HN 0.539 nan 8.290 nan 0.000 0.538 172 K N -1.027 118.965 120.400 -0.680 0.000 2.546 172 K HA 0.465 4.788 4.320 0.005 0.000 0.264 172 K C -2.132 174.136 176.600 -0.554 0.000 0.937 172 K CA -0.757 55.248 56.287 -0.472 0.000 0.833 172 K CB 2.753 34.917 32.500 -0.560 0.000 1.378 172 K HN 0.468 nan 8.250 nan 0.000 0.432 173 Y N 2.334 122.444 120.300 -0.317 0.000 2.323 173 Y HA 0.394 4.947 4.550 0.005 0.000 0.331 173 Y C -1.522 174.129 175.900 -0.416 0.000 1.092 173 Y CA -0.381 57.635 58.100 -0.141 0.000 1.150 173 Y CB 0.769 39.287 38.460 0.097 0.000 1.200 173 Y HN 0.429 nan 8.280 nan 0.000 0.472 174 Y N 4.622 124.566 120.300 -0.594 0.000 2.526 174 Y HA 0.630 5.183 4.550 0.005 0.000 0.328 174 Y C 0.199 175.620 175.900 -0.799 0.000 0.995 174 Y CA -1.082 56.710 58.100 -0.513 0.000 1.304 174 Y CB 0.730 39.053 38.460 -0.229 0.000 1.096 174 Y HN 0.808 nan 8.280 nan 0.000 0.499 175 A N 3.368 125.813 122.820 -0.625 0.000 2.425 175 A HA 0.275 4.598 4.320 0.005 0.000 0.249 175 A C 1.099 178.568 177.584 -0.191 0.000 1.084 175 A CA -0.266 51.544 52.037 -0.379 0.000 0.781 175 A CB 0.456 19.390 19.000 -0.110 0.000 1.019 175 A HN 1.038 nan 8.150 nan 0.000 0.490 176 L N 1.947 123.066 121.223 -0.174 0.000 2.083 176 L HA -0.198 4.145 4.340 0.005 0.000 0.209 176 L C 2.792 179.596 176.870 -0.111 0.000 1.083 176 L CA 1.964 56.702 54.840 -0.170 0.000 0.752 176 L CB -0.488 41.436 42.059 -0.225 0.000 0.899 176 L HN 0.994 nan 8.230 nan 0.000 0.433 177 R N 1.292 121.737 120.500 -0.091 0.000 2.241 177 R HA -0.139 4.204 4.340 0.005 0.000 0.224 177 R C 0.780 177.058 176.300 -0.036 0.000 1.101 177 R CA 1.694 57.761 56.100 -0.055 0.000 0.995 177 R CB -0.630 29.646 30.300 -0.041 0.000 0.870 177 R HN 0.692 nan 8.270 nan 0.000 0.463 178 N N -0.668 118.007 118.700 -0.041 0.000 2.307 178 N HA 0.084 4.827 4.740 0.005 0.000 0.248 178 N C -0.411 175.085 175.510 -0.023 0.000 1.322 178 N CA -0.514 52.523 53.050 -0.023 0.000 0.861 178 N CB 0.305 38.787 38.487 -0.009 0.000 1.303 178 N HN 0.003 nan 8.380 nan 0.000 0.498 179 M N 3.259 122.833 119.600 -0.043 0.000 2.327 179 M HA -0.001 4.482 4.480 0.005 0.000 0.353 179 M C 0.568 176.840 176.300 -0.046 0.000 1.539 179 M CA 0.341 55.611 55.300 -0.051 0.000 1.039 179 M CB 0.524 33.068 32.600 -0.094 0.000 1.967 179 M HN 0.298 nan 8.290 nan 0.000 0.459 180 T N 0.946 115.478 114.554 -0.037 0.000 2.900 180 T HA 0.069 4.422 4.350 0.005 0.000 0.307 180 T C 0.716 175.382 174.700 -0.056 0.000 1.065 180 T CA -0.630 61.448 62.100 -0.036 0.000 1.105 180 T CB 0.653 69.506 68.868 -0.024 0.000 0.979 180 T HN 0.692 nan 8.240 nan 0.000 0.544 181 D N 1.915 122.286 120.400 -0.048 0.000 2.123 181 D HA -0.071 4.572 4.640 0.005 0.000 0.196 181 D C 2.348 178.607 176.300 -0.068 0.000 0.992 181 D CA 1.813 55.780 54.000 -0.055 0.000 0.833 181 D CB -0.794 39.981 40.800 -0.042 0.000 0.954 181 D HN 0.793 nan 8.370 nan 0.000 0.455 182 A N 0.908 123.691 122.820 -0.061 0.000 1.908 182 A HA -0.230 4.093 4.320 0.005 0.000 0.218 182 A C 2.057 179.581 177.584 -0.099 0.000 1.181 182 A CA 1.604 53.600 52.037 -0.069 0.000 0.627 182 A CB -0.536 18.433 19.000 -0.052 0.000 0.818 182 A HN 0.241 nan 8.150 nan 0.000 0.445 183 E N -0.276 119.856 120.200 -0.114 0.000 2.077 183 E HA -0.267 4.086 4.350 0.005 0.000 0.193 183 E C 2.351 178.828 176.600 -0.205 0.000 0.989 183 E CA 1.479 57.766 56.400 -0.190 0.000 0.800 183 E CB -0.247 29.323 29.700 -0.217 0.000 0.746 183 E HN 0.966 nan 8.360 nan 0.000 0.452 184 Q N 0.686 120.393 119.800 -0.156 0.000 2.172 184 Q HA -0.197 4.146 4.340 0.005 0.000 0.200 184 Q C 2.095 178.014 176.000 -0.134 0.000 0.964 184 Q CA 1.053 56.765 55.803 -0.151 0.000 0.855 184 Q CB -0.123 28.540 28.738 -0.124 0.000 0.918 184 Q HN 0.028 nan 8.270 nan 0.000 0.444 185 Q N 1.296 121.027 119.800 -0.115 0.000 2.084 185 Q HA -0.225 4.118 4.340 0.005 0.000 0.202 185 Q C 1.989 177.914 176.000 -0.125 0.000 0.978 185 Q CA 2.274 58.014 55.803 -0.106 0.000 0.844 185 Q CB -0.184 28.502 28.738 -0.085 0.000 0.898 185 Q HN 0.551 nan 8.270 nan 0.000 0.426 186 Q N -0.652 119.062 119.800 -0.143 0.000 2.167 186 Q HA -0.028 4.314 4.340 0.005 0.000 0.202 186 Q C 1.712 177.575 176.000 -0.229 0.000 0.970 186 Q CA 1.216 56.915 55.803 -0.172 0.000 0.855 186 Q CB -0.105 28.530 28.738 -0.172 0.000 0.911 186 Q HN 0.508 nan 8.270 nan 0.000 0.438 187 L N -0.286 120.809 121.223 -0.212 0.000 2.291 187 L HA -0.056 4.287 4.340 0.005 0.000 0.214 187 L C 2.005 178.798 176.870 -0.128 0.000 1.120 187 L CA 0.454 55.182 54.840 -0.185 0.000 0.799 187 L CB -0.257 41.732 42.059 -0.116 0.000 0.925 187 L HN 0.300 nan 8.230 nan 0.000 0.446 188 I N -0.354 120.136 120.570 -0.134 0.000 2.233 188 I HA -0.234 3.939 4.170 0.005 0.000 0.243 188 I C 1.984 178.015 176.117 -0.145 0.000 1.093 188 I CA 1.005 62.231 61.300 -0.123 0.000 1.380 188 I CB -0.483 37.446 38.000 -0.117 0.000 1.067 188 I HN 0.248 nan 8.210 nan 0.000 0.413 189 D N 1.205 121.518 120.400 -0.146 0.000 2.203 189 D HA -0.206 4.437 4.640 0.005 0.000 0.199 189 D C 1.337 177.559 176.300 -0.129 0.000 0.997 189 D CA 1.425 55.347 54.000 -0.130 0.000 0.863 189 D CB -0.307 40.411 40.800 -0.138 0.000 0.928 189 D HN 0.439 nan 8.370 nan 0.000 0.458 190 D N -0.982 119.269 120.400 -0.248 0.000 2.349 190 D HA -0.008 4.635 4.640 0.005 0.000 0.214 190 D C -0.065 176.281 176.300 0.076 0.000 1.063 190 D CA -0.001 53.776 54.000 -0.370 0.000 0.847 190 D CB 0.170 40.159 40.800 -1.351 0.000 0.933 190 D HN 0.268 nan 8.370 nan 0.000 0.513 191 H N -1.425 117.681 119.070 0.060 0.000 2.886 191 H HA -0.174 4.385 4.556 0.005 0.000 0.294 191 H C 0.280 175.955 175.328 0.578 0.000 1.246 191 H CA 0.199 56.407 56.048 0.266 0.000 1.142 191 H CB -1.947 27.976 29.762 0.269 0.000 1.358 191 H HN 0.133 nan 8.280 nan 0.000 0.406 192 F N -1.251 118.843 119.950 0.240 0.000 2.727 192 F HA 0.270 4.800 4.527 0.005 0.000 0.302 192 F C 1.152 177.140 175.800 0.312 0.000 1.107 192 F CA -0.440 57.758 58.000 0.330 0.000 1.277 192 F CB 0.195 39.276 39.000 0.135 0.000 1.079 192 F HN 0.125 nan 8.300 nan 0.000 0.594 193 L N 1.167 122.542 121.223 0.253 0.000 2.436 193 L HA 0.295 4.638 4.340 0.005 0.000 0.265 193 L C -0.378 176.384 176.870 -0.180 0.000 1.168 193 L CA -0.444 54.355 54.840 -0.068 0.000 0.815 193 L CB 0.281 42.265 42.059 -0.124 0.000 1.109 193 L HN 0.022 nan 8.230 nan 0.000 0.462 194 F N 0.366 120.044 119.950 -0.454 0.000 2.522 194 F HA 0.725 5.255 4.527 0.005 0.000 0.324 194 F C -0.501 175.202 175.800 -0.161 0.000 1.077 194 F CA -1.090 56.601 58.000 -0.515 0.000 0.944 194 F CB 0.755 39.155 39.000 -1.001 0.000 1.175 194 F HN 0.343 nan 8.300 nan 0.000 0.468 195 D N 0.413 120.860 120.400 0.078 0.000 2.494 195 D HA 0.244 4.887 4.640 0.005 0.000 0.259 195 D C -0.954 175.297 176.300 -0.081 0.000 1.109 195 D CA -0.893 53.133 54.000 0.042 0.000 1.040 195 D CB 0.942 41.709 40.800 -0.055 0.000 1.175 195 D HN 0.661 nan 8.370 nan 0.000 0.584 196 K N 0.599 120.687 120.400 -0.520 0.000 2.448 196 K HA 0.146 4.469 4.320 0.005 0.000 0.278 196 K C -2.331 173.863 176.600 -0.678 0.000 1.009 196 K CA -0.911 54.534 56.287 -1.404 0.000 0.995 196 K CB 0.072 31.743 32.500 -1.381 0.000 0.917 196 K HN 0.031 nan 8.250 nan 0.000 0.481 197 P HA -0.101 nan 4.420 nan 0.000 0.267 197 P C 0.052 177.217 177.300 -0.226 0.000 1.200 197 P CA -0.269 62.660 63.100 -0.284 0.000 0.772 197 P CB 0.767 32.353 31.700 -0.190 0.000 0.855 198 V N -0.906 118.929 119.914 -0.132 0.000 3.556 198 V HA 0.158 4.281 4.120 0.005 0.000 0.287 198 V C 0.765 176.826 176.094 -0.055 0.000 1.422 198 V CA 0.177 62.421 62.300 -0.094 0.000 1.038 198 V CB -0.113 31.663 31.823 -0.078 0.000 0.850 198 V HN 0.491 nan 8.190 nan 0.000 0.437 199 S N 2.917 118.594 115.700 -0.039 0.000 2.525 199 S HA 0.252 4.725 4.470 0.005 0.000 0.285 199 S C -0.764 173.830 174.600 -0.011 0.000 1.283 199 S CA -0.405 57.786 58.200 -0.015 0.000 1.072 199 S CB 1.058 64.261 63.200 0.004 0.000 0.867 199 S HN 0.435 nan 8.310 nan 0.000 0.492 200 P HA -0.055 nan 4.420 nan 0.000 0.222 200 P C 1.320 178.627 177.300 0.013 0.000 1.147 200 P CA 0.887 63.986 63.100 -0.002 0.000 0.790 200 P CB -0.038 31.660 31.700 -0.005 0.000 0.780 201 L N -1.521 119.714 121.223 0.021 0.000 2.046 201 L HA -0.136 4.207 4.340 0.005 0.000 0.208 201 L C 2.575 179.472 176.870 0.045 0.000 1.077 201 L CA 1.328 56.190 54.840 0.037 0.000 0.747 201 L CB -1.025 41.060 42.059 0.045 0.000 0.896 201 L HN -0.051 nan 8.230 nan 0.000 0.432 202 L N -0.630 120.615 121.223 0.037 0.000 2.068 202 L HA -0.142 4.201 4.340 0.005 0.000 0.204 202 L C 2.519 179.414 176.870 0.042 0.000 1.076 202 L CA 0.876 55.743 54.840 0.044 0.000 0.753 202 L CB -0.421 41.656 42.059 0.031 0.000 0.910 202 L HN 0.200 nan 8.230 nan 0.000 0.439 203 L N 0.051 121.285 121.223 0.019 0.000 2.079 203 L HA -0.198 4.145 4.340 0.005 0.000 0.210 203 L C 2.786 179.677 176.870 0.036 0.000 1.081 203 L CA 1.159 56.010 54.840 0.018 0.000 0.752 203 L CB -0.764 41.292 42.059 -0.006 0.000 0.896 203 L HN 0.251 nan 8.230 nan 0.000 0.433 204 A N -0.160 122.681 122.820 0.034 0.000 2.121 204 A HA -0.153 4.170 4.320 0.005 0.000 0.218 204 A C 2.418 180.035 177.584 0.055 0.000 1.154 204 A CA 1.573 53.632 52.037 0.037 0.000 0.679 204 A CB -0.485 18.533 19.000 0.030 0.000 0.795 204 A HN 0.522 nan 8.150 nan 0.000 0.458 205 S N -2.043 113.702 115.700 0.075 0.000 2.562 205 S HA 0.355 4.828 4.470 0.005 0.000 0.221 205 S C 1.453 176.132 174.600 0.132 0.000 0.975 205 S CA 1.068 59.334 58.200 0.109 0.000 0.918 205 S CB -0.302 62.973 63.200 0.125 0.000 0.772 205 S HN 1.851 nan 8.310 nan 0.000 0.531 206 G N 1.752 110.619 108.800 0.111 0.000 2.159 206 G HA2 -0.351 3.612 3.960 0.005 0.000 0.256 206 G HA3 -0.351 3.612 3.960 0.005 0.000 0.256 206 G C 0.649 175.635 174.900 0.143 0.000 0.977 206 G CA 0.539 45.714 45.100 0.125 0.000 0.652 206 G HN 0.807 nan 8.290 nan 0.000 0.531 207 M N -0.625 119.059 119.600 0.139 0.000 2.476 207 M HA 0.630 5.113 4.480 0.005 0.000 0.262 207 M C 2.037 178.454 176.300 0.196 0.000 1.079 207 M CA 2.179 57.575 55.300 0.160 0.000 1.104 207 M CB -0.200 32.486 32.600 0.143 0.000 1.409 207 M HN 0.834 nan 8.290 nan 0.000 0.467 208 A N 0.402 123.324 122.820 0.169 0.000 2.307 208 A HA 0.267 4.590 4.320 0.005 0.000 0.218 208 A C 0.778 178.521 177.584 0.265 0.000 1.228 208 A CA -0.434 51.738 52.037 0.225 0.000 0.857 208 A CB -0.496 18.532 19.000 0.047 0.000 0.897 208 A HN 0.510 nan 8.150 nan 0.000 0.495 209 R N 1.055 121.677 120.500 0.202 0.000 2.697 209 R HA 0.099 4.442 4.340 0.005 0.000 0.265 209 R C -0.145 176.270 176.300 0.193 0.000 1.009 209 R CA 0.700 56.902 56.100 0.170 0.000 1.099 209 R CB 0.046 30.425 30.300 0.132 0.000 0.965 209 R HN 0.430 nan 8.270 nan 0.000 0.428 210 D N -0.583 119.913 120.400 0.160 0.000 3.077 210 D HA -0.247 4.396 4.640 0.005 0.000 0.217 210 D C -0.436 175.956 176.300 0.153 0.000 1.162 210 D CA 0.880 54.955 54.000 0.125 0.000 0.943 210 D CB -0.933 39.912 40.800 0.075 0.000 1.122 210 D HN 0.584 nan 8.370 nan 0.000 0.413 211 W N 2.768 124.096 121.300 0.047 0.000 2.295 211 W HA 0.092 4.755 4.660 0.005 0.000 0.335 211 W C -1.460 175.083 176.519 0.040 0.000 1.351 211 W CA -0.263 57.114 57.345 0.053 0.000 1.273 211 W CB 0.344 29.835 29.460 0.053 0.000 1.214 211 W HN -0.000 nan 8.180 nan 0.000 0.563 212 P HA 0.005 nan 4.420 nan 0.000 0.266 212 P C -0.097 176.940 177.300 -0.439 0.000 1.561 212 P CA -0.030 62.624 63.100 -0.742 0.000 1.089 212 P CB -0.024 31.426 31.700 -0.416 0.000 1.534 213 D N 1.698 121.971 120.400 -0.211 0.000 2.520 213 D HA 0.049 4.692 4.640 0.005 0.000 0.243 213 D C 0.898 177.115 176.300 -0.139 0.000 1.160 213 D CA 1.212 55.139 54.000 -0.122 0.000 0.877 213 D CB 0.505 41.276 40.800 -0.049 0.000 1.150 213 D HN 0.235 nan 8.370 nan 0.000 0.494 214 A N 3.117 125.884 122.820 -0.089 0.000 2.899 214 A HA -0.279 4.044 4.320 0.005 0.000 0.257 214 A C 0.295 177.851 177.584 -0.046 0.000 1.335 214 A CA 1.105 53.113 52.037 -0.047 0.000 0.924 214 A CB -1.261 17.703 19.000 -0.060 0.000 1.105 214 A HN 0.616 nan 8.150 nan 0.000 0.765 215 R N -0.562 119.864 120.500 -0.123 0.000 2.486 215 R HA 0.728 5.071 4.340 0.005 0.000 0.286 215 R C 0.730 177.078 176.300 0.079 0.000 0.999 215 R CA 0.818 56.882 56.100 -0.060 0.000 0.993 215 R CB 1.559 31.638 30.300 -0.369 0.000 1.084 215 R HN 1.223 nan 8.270 nan 0.000 0.487 216 G N 0.600 109.579 108.800 0.298 0.000 2.495 216 G HA2 0.420 4.383 3.960 0.005 0.000 0.294 216 G HA3 0.420 4.383 3.960 0.005 0.000 0.294 216 G C -1.789 173.348 174.900 0.395 0.000 1.397 216 G CA -0.592 44.605 45.100 0.161 0.000 0.790 216 G HN 0.513 nan 8.290 nan 0.000 0.486 217 I N -0.480 120.228 120.570 0.230 0.000 2.582 217 I HA 0.749 4.922 4.170 0.005 0.000 0.292 217 I C -1.842 174.608 176.117 0.555 0.000 1.066 217 I CA -1.273 60.319 61.300 0.487 0.000 1.053 217 I CB 2.189 40.418 38.000 0.383 0.000 1.241 217 I HN 0.738 nan 8.210 nan 0.000 0.421 218 W N 8.202 129.775 121.300 0.454 0.000 2.666 218 W HA 0.616 5.279 4.660 0.005 0.000 0.334 218 W C -1.417 175.289 176.519 0.311 0.000 1.051 218 W CA -0.060 57.485 57.345 0.333 0.000 1.224 218 W CB 0.938 30.563 29.460 0.275 0.000 1.405 218 W HN 0.669 nan 8.180 nan 0.000 0.513 219 H N 2.162 120.831 119.070 -0.669 0.000 3.046 219 H HA 0.431 4.990 4.556 0.005 0.000 0.361 219 H C -0.428 174.269 175.328 -1.051 0.000 1.235 219 H CA -1.247 54.406 56.048 -0.659 0.000 1.146 219 H CB 0.594 30.325 29.762 -0.052 0.000 1.859 219 H HN 0.456 nan 8.280 nan 0.000 0.548 220 N N 0.963 119.316 118.700 -0.578 0.000 2.317 220 N HA -0.021 4.722 4.740 0.005 0.000 0.245 220 N C -0.146 175.375 175.510 0.018 0.000 1.294 220 N CA -0.002 52.875 53.050 -0.288 0.000 0.924 220 N CB 0.405 38.934 38.487 0.069 0.000 1.186 220 N HN 0.749 nan 8.380 nan 0.000 0.495 221 D N -0.547 119.870 120.400 0.028 0.000 2.178 221 D HA -0.089 4.554 4.640 0.005 0.000 0.202 221 D C 0.843 177.234 176.300 0.151 0.000 0.974 221 D CA 0.951 55.011 54.000 0.100 0.000 0.841 221 D CB -0.282 40.551 40.800 0.056 0.000 0.953 221 D HN 0.519 nan 8.370 nan 0.000 0.478 222 N N 0.965 119.748 118.700 0.138 0.000 2.573 222 N HA -0.082 4.661 4.740 0.005 0.000 0.187 222 N C 0.014 175.630 175.510 0.177 0.000 1.107 222 N CA 0.362 53.493 53.050 0.135 0.000 0.918 222 N CB 0.099 38.657 38.487 0.118 0.000 0.966 222 N HN 0.274 nan 8.380 nan 0.000 0.448 223 K N -1.082 119.472 120.400 0.256 0.000 3.125 223 K HA -0.156 4.167 4.320 0.005 0.000 0.268 223 K C 0.346 177.136 176.600 0.318 0.000 1.078 223 K CA 1.046 57.551 56.287 0.364 0.000 0.775 223 K CB -2.182 30.469 32.500 0.252 0.000 1.253 223 K HN 0.453 nan 8.250 nan 0.000 0.486 224 T N -3.410 111.283 114.554 0.231 0.000 2.986 224 T HA 0.247 4.600 4.350 0.005 0.000 0.264 224 T C -0.119 174.739 174.700 0.263 0.000 0.964 224 T CA -0.300 61.922 62.100 0.202 0.000 0.895 224 T CB 0.209 69.185 68.868 0.180 0.000 1.163 224 T HN 0.168 nan 8.240 nan 0.000 0.517 225 F N 1.957 121.957 119.950 0.082 0.000 2.539 225 F HA 0.766 5.296 4.527 0.005 0.000 0.328 225 F C -1.554 174.336 175.800 0.150 0.000 1.148 225 F CA -2.261 55.821 58.000 0.136 0.000 0.940 225 F CB 1.884 41.021 39.000 0.228 0.000 1.194 225 F HN 0.106 nan 8.300 nan 0.000 0.438 226 L N 6.687 127.719 121.223 -0.318 0.000 2.386 226 L HA 0.881 5.224 4.340 0.005 0.000 0.271 226 L C -1.760 174.975 176.870 -0.225 0.000 0.993 226 L CA -0.647 54.067 54.840 -0.210 0.000 0.819 226 L CB 2.104 43.893 42.059 -0.449 0.000 1.294 226 L HN 0.316 nan 8.230 nan 0.000 0.414 227 V N 3.572 123.572 119.914 0.144 0.000 2.577 227 V HA 0.457 4.580 4.120 0.005 0.000 0.303 227 V C -1.197 175.170 176.094 0.455 0.000 1.042 227 V CA -0.499 61.879 62.300 0.130 0.000 0.872 227 V CB 1.678 33.566 31.823 0.107 0.000 0.998 227 V HN 0.673 nan 8.190 nan 0.000 0.423 228 W N 4.814 126.217 121.300 0.172 0.000 2.390 228 W HA 0.693 5.356 4.660 0.005 0.000 0.312 228 W C -0.262 176.338 176.519 0.135 0.000 1.123 228 W CA -1.485 56.011 57.345 0.252 0.000 1.202 228 W CB 1.091 30.608 29.460 0.096 0.000 1.251 228 W HN 0.333 nan 8.180 nan 0.000 0.511 229 I N 4.768 125.593 120.570 0.426 0.000 2.362 229 I HA 0.136 4.309 4.170 0.005 0.000 0.289 229 I C 0.181 176.376 176.117 0.129 0.000 0.994 229 I CA -0.705 60.739 61.300 0.240 0.000 1.158 229 I CB 1.093 39.245 38.000 0.253 0.000 1.315 229 I HN 0.426 nan 8.210 nan 0.000 0.451 230 N N 3.386 122.125 118.700 0.066 0.000 2.776 230 N HA -0.184 4.559 4.740 0.005 0.000 0.250 230 N C 0.590 176.101 175.510 0.002 0.000 1.112 230 N CA 1.014 54.085 53.050 0.035 0.000 0.733 230 N CB -0.669 37.812 38.487 -0.010 0.000 1.097 230 N HN 0.771 nan 8.380 nan 0.000 0.558 231 E N 0.953 121.111 120.200 -0.070 0.000 3.145 231 E HA 0.079 4.432 4.350 0.005 0.000 0.412 231 E C 0.902 177.544 176.600 0.070 0.000 0.371 231 E CA 0.081 56.427 56.400 -0.091 0.000 2.392 231 E CB 0.160 29.503 29.700 -0.594 0.000 2.126 231 E HN 0.343 nan 8.360 nan 0.000 0.483 232 E N 0.103 120.335 120.200 0.053 0.000 2.285 232 E HA -0.015 4.338 4.350 0.005 0.000 0.194 232 E C -0.091 176.542 176.600 0.055 0.000 0.997 232 E CA 0.517 56.963 56.400 0.076 0.000 0.845 232 E CB 0.314 30.062 29.700 0.080 0.000 0.782 232 E HN 0.223 nan 8.360 nan 0.000 0.491 233 D N -2.106 118.319 120.400 0.042 0.000 2.592 233 D HA 0.169 4.812 4.640 0.005 0.000 0.263 233 D C 0.496 176.834 176.300 0.064 0.000 1.132 233 D CA -0.538 53.458 54.000 -0.007 0.000 0.996 233 D CB 0.828 41.602 40.800 -0.043 0.000 1.442 233 D HN -0.001 nan 8.370 nan 0.000 0.486 234 H N -0.468 118.604 119.070 0.004 0.000 2.319 234 H HA -0.011 4.547 4.556 0.005 0.000 0.297 234 H C 0.264 175.590 175.328 -0.004 0.000 1.097 234 H CA 0.888 56.924 56.048 -0.019 0.000 1.285 234 H CB 0.356 30.094 29.762 -0.040 0.000 1.368 234 H HN -0.019 nan 8.280 nan 0.000 0.495 235 L N 0.285 121.584 121.223 0.127 0.000 2.401 235 L HA 0.487 4.830 4.340 0.005 0.000 0.266 235 L C -0.572 176.307 176.870 0.014 0.000 0.991 235 L CA -0.698 54.189 54.840 0.078 0.000 0.818 235 L CB 2.646 44.748 42.059 0.073 0.000 1.321 235 L HN 0.053 nan 8.230 nan 0.000 0.413 236 R N 2.062 122.575 120.500 0.021 0.000 2.476 236 R HA 0.638 4.981 4.340 0.005 0.000 0.305 236 R C -1.395 174.801 176.300 -0.173 0.000 0.965 236 R CA -0.721 55.334 56.100 -0.074 0.000 0.867 236 R CB 2.596 32.869 30.300 -0.045 0.000 1.176 236 R HN 0.259 nan 8.270 nan 0.000 0.447 237 V N 5.509 125.314 119.914 -0.182 0.000 2.417 237 V HA 0.522 4.645 4.120 0.005 0.000 0.291 237 V C -0.219 175.781 176.094 -0.156 0.000 1.024 237 V CA -0.652 61.505 62.300 -0.237 0.000 0.861 237 V CB 1.616 33.306 31.823 -0.220 0.000 0.985 237 V HN 0.601 nan 8.190 nan 0.000 0.436 238 I N 3.416 123.811 120.570 -0.292 0.000 2.533 238 I HA 0.507 4.680 4.170 0.005 0.000 0.290 238 I C -0.191 175.881 176.117 -0.075 0.000 1.056 238 I CA -0.215 60.974 61.300 -0.185 0.000 1.057 238 I CB 2.256 40.022 38.000 -0.390 0.000 1.240 238 I HN 0.547 nan 8.210 nan 0.000 0.423 239 S N 8.057 123.853 115.700 0.161 0.000 2.478 239 S HA 0.887 5.360 4.470 0.005 0.000 0.312 239 S C -0.648 174.019 174.600 0.111 0.000 1.094 239 S CA -0.636 57.731 58.200 0.278 0.000 1.081 239 S CB 0.645 64.125 63.200 0.465 0.000 1.007 239 S HN 0.613 nan 8.310 nan 0.000 0.475 240 M N 3.291 122.948 119.600 0.095 0.000 2.421 240 M HA 0.588 5.071 4.480 0.005 0.000 0.287 240 M C -1.761 174.586 176.300 0.079 0.000 1.183 240 M CA -0.748 54.579 55.300 0.046 0.000 0.916 240 M CB 1.948 34.553 32.600 0.009 0.000 1.701 240 M HN 0.533 nan 8.290 nan 0.000 0.470 241 Q N 1.360 121.191 119.800 0.053 0.000 2.379 241 Q HA 0.503 4.846 4.340 0.005 0.000 0.278 241 Q C -1.573 174.449 176.000 0.038 0.000 1.068 241 Q CA -0.963 54.876 55.803 0.059 0.000 0.816 241 Q CB 3.858 32.630 28.738 0.057 0.000 1.387 241 Q HN 0.742 nan 8.270 nan 0.000 0.413 242 K N 0.461 120.889 120.400 0.046 0.000 2.355 242 K HA 0.472 4.795 4.320 0.005 0.000 0.270 242 K C 0.235 176.853 176.600 0.031 0.000 1.003 242 K CA 1.557 57.865 56.287 0.035 0.000 0.957 242 K CB 0.455 32.977 32.500 0.037 0.000 0.939 242 K HN 0.772 nan 8.250 nan 0.000 0.482 243 G N 1.089 109.906 108.800 0.029 0.000 2.660 243 G HA2 -0.110 3.853 3.960 0.005 0.000 0.247 243 G HA3 -0.110 3.853 3.960 0.005 0.000 0.247 243 G C 0.283 175.200 174.900 0.030 0.000 1.328 243 G CA -0.441 44.678 45.100 0.032 0.000 0.884 243 G HN 0.848 nan 8.290 nan 0.000 0.531 244 G N -0.584 108.237 108.800 0.035 0.000 3.575 244 G HA2 0.348 4.311 3.960 0.005 0.000 0.273 244 G HA3 0.348 4.311 3.960 0.005 0.000 0.273 244 G C 0.469 175.385 174.900 0.026 0.000 1.053 244 G CA 0.690 45.809 45.100 0.031 0.000 0.803 244 G HN 0.737 nan 8.290 nan 0.000 0.528 245 N N 1.381 120.099 118.700 0.030 0.000 2.968 245 N HA 0.102 4.845 4.740 0.005 0.000 0.271 245 N C 1.499 177.032 175.510 0.039 0.000 1.174 245 N CA -0.425 52.645 53.050 0.034 0.000 1.096 245 N CB 0.678 39.188 38.487 0.038 0.000 1.403 245 N HN 0.115 nan 8.380 nan 0.000 0.522 246 M N 2.428 122.045 119.600 0.028 0.000 2.279 246 M HA -0.100 4.383 4.480 0.005 0.000 0.264 246 M C 1.805 178.148 176.300 0.072 0.000 1.062 246 M CA 1.592 56.907 55.300 0.025 0.000 1.099 246 M CB -0.024 32.566 32.600 -0.016 0.000 1.394 246 M HN 0.299 nan 8.290 nan 0.000 0.426 247 K N 0.069 120.513 120.400 0.073 0.000 2.026 247 K HA -0.180 4.143 4.320 0.005 0.000 0.208 247 K C 1.964 178.643 176.600 0.132 0.000 1.048 247 K CA 2.032 58.389 56.287 0.116 0.000 0.929 247 K CB -0.368 32.180 32.500 0.081 0.000 0.713 247 K HN 0.535 nan 8.250 nan 0.000 0.439 248 E N -0.376 119.878 120.200 0.090 0.000 2.085 248 E HA -0.163 4.190 4.350 0.005 0.000 0.194 248 E C 1.789 178.450 176.600 0.101 0.000 0.994 248 E CA 1.533 57.980 56.400 0.078 0.000 0.801 248 E CB 0.053 29.790 29.700 0.060 0.000 0.743 248 E HN 0.166 nan 8.360 nan 0.000 0.453 249 V N 0.573 120.556 119.914 0.115 0.000 2.295 249 V HA -0.237 3.886 4.120 0.005 0.000 0.246 249 V C 2.062 178.288 176.094 0.220 0.000 1.049 249 V CA 1.854 64.238 62.300 0.140 0.000 1.024 249 V CB -0.579 31.300 31.823 0.093 0.000 0.648 249 V HN 0.349 nan 8.190 nan 0.000 0.447 250 F N 1.322 121.297 119.950 0.041 0.000 2.234 250 F HA -0.129 4.401 4.527 0.005 0.000 0.299 250 F C 2.384 178.275 175.800 0.152 0.000 1.087 250 F CA 1.907 59.951 58.000 0.074 0.000 1.340 250 F CB -0.702 38.305 39.000 0.012 0.000 1.031 250 F HN 0.112 nan 8.300 nan 0.000 0.500 251 T N 0.433 115.024 114.554 0.062 0.000 2.746 251 T HA -0.223 4.130 4.350 0.005 0.000 0.267 251 T C 2.143 176.794 174.700 -0.083 0.000 1.039 251 T CA 1.693 63.753 62.100 -0.065 0.000 1.142 251 T CB -0.317 68.552 68.868 0.003 0.000 0.866 251 T HN 0.238 nan 8.240 nan 0.000 0.444 252 R N -0.195 120.298 120.500 -0.012 0.000 2.096 252 R HA -0.062 4.281 4.340 0.005 0.000 0.235 252 R C 2.222 178.460 176.300 -0.103 0.000 1.127 252 R CA 1.215 57.270 56.100 -0.075 0.000 0.968 252 R CB -0.447 29.852 30.300 -0.003 0.000 0.861 252 R HN 0.423 nan 8.270 nan 0.000 0.440 253 F N 0.632 120.542 119.950 -0.066 0.000 2.069 253 F HA -0.295 4.235 4.527 0.005 0.000 0.298 253 F C 2.166 177.908 175.800 -0.096 0.000 1.113 253 F CA 1.747 59.777 58.000 0.050 0.000 1.214 253 F CB -0.593 38.475 39.000 0.114 0.000 0.978 253 F HN 0.058 nan 8.300 nan 0.000 0.474 254 C N -0.424 118.771 119.300 -0.174 0.000 2.432 254 C HA -0.166 4.297 4.460 0.005 0.000 0.277 254 C C 2.927 177.763 174.990 -0.256 0.000 1.249 254 C CA 1.794 60.631 59.018 -0.302 0.000 1.725 254 C CB -1.424 26.080 27.740 -0.393 0.000 2.028 254 C HN 0.681 nan 8.230 nan 0.000 0.477 255 T N -0.099 114.312 114.554 -0.238 0.000 2.904 255 T HA 0.007 4.360 4.350 0.005 0.000 0.267 255 T C 1.780 176.317 174.700 -0.272 0.000 1.059 255 T CA 1.924 63.893 62.100 -0.218 0.000 1.137 255 T CB -0.411 68.347 68.868 -0.184 0.000 0.879 255 T HN 0.588 nan 8.240 nan 0.000 0.467 256 G N 1.356 109.911 108.800 -0.409 0.000 2.433 256 G HA2 -0.087 3.876 3.960 0.005 0.000 0.216 256 G HA3 -0.087 3.876 3.960 0.005 0.000 0.216 256 G C 1.525 176.322 174.900 -0.172 0.000 1.186 256 G CA 0.736 45.532 45.100 -0.506 0.000 0.779 256 G HN 0.524 nan 8.290 nan 0.000 0.543 257 L N 0.454 121.572 121.223 -0.175 0.000 2.042 257 L HA -0.108 4.235 4.340 0.005 0.000 0.210 257 L C 3.231 180.070 176.870 -0.052 0.000 1.076 257 L CA 1.634 56.403 54.840 -0.119 0.000 0.749 257 L CB -0.685 41.191 42.059 -0.306 0.000 0.893 257 L HN 0.198 nan 8.230 nan 0.000 0.432 258 T N -1.188 113.301 114.554 -0.109 0.000 2.746 258 T HA -0.238 4.115 4.350 0.005 0.000 0.267 258 T C 1.887 176.517 174.700 -0.117 0.000 1.039 258 T CA 1.299 63.345 62.100 -0.090 0.000 1.142 258 T CB -0.149 68.657 68.868 -0.103 0.000 0.866 258 T HN 0.372 nan 8.240 nan 0.000 0.444 259 Q N 0.012 119.724 119.800 -0.147 0.000 2.119 259 Q HA 0.070 4.413 4.340 0.005 0.000 0.201 259 Q C 2.308 178.179 176.000 -0.215 0.000 0.972 259 Q CA 1.024 56.728 55.803 -0.165 0.000 0.847 259 Q CB -0.255 28.381 28.738 -0.169 0.000 0.903 259 Q HN 0.506 nan 8.270 nan 0.000 0.433 260 I N 0.469 120.901 120.570 -0.230 0.000 2.252 260 I HA -0.254 3.919 4.170 0.005 0.000 0.245 260 I C 2.411 178.239 176.117 -0.482 0.000 1.102 260 I CA 1.070 62.131 61.300 -0.399 0.000 1.385 260 I CB -0.153 37.667 38.000 -0.300 0.000 1.064 260 I HN 0.266 nan 8.210 nan 0.000 0.414 261 E N 0.572 120.609 120.200 -0.272 0.000 2.058 261 E HA -0.231 4.122 4.350 0.005 0.000 0.194 261 E C 2.071 178.536 176.600 -0.225 0.000 0.997 261 E CA 2.016 58.206 56.400 -0.349 0.000 0.801 261 E CB 0.039 29.599 29.700 -0.234 0.000 0.746 261 E HN 0.369 nan 8.360 nan 0.000 0.450 262 T N 1.312 115.763 114.554 -0.172 0.000 2.699 262 T HA -0.178 4.175 4.350 0.005 0.000 0.268 262 T C 1.850 176.481 174.700 -0.115 0.000 1.036 262 T CA 1.306 63.331 62.100 -0.125 0.000 1.147 262 T CB -0.201 68.600 68.868 -0.111 0.000 0.862 262 T HN 0.152 nan 8.240 nan 0.000 0.446 263 L N -0.488 120.629 121.223 -0.176 0.000 2.093 263 L HA -0.014 4.329 4.340 0.005 0.000 0.208 263 L C 2.326 179.166 176.870 -0.049 0.000 1.085 263 L CA 1.033 55.779 54.840 -0.157 0.000 0.755 263 L CB -0.466 41.435 42.059 -0.263 0.000 0.904 263 L HN 0.183 nan 8.230 nan 0.000 0.435 264 F N 0.609 120.495 119.950 -0.106 0.000 2.134 264 F HA -0.211 4.319 4.527 0.005 0.000 0.299 264 F C 2.451 178.240 175.800 -0.019 0.000 1.097 264 F CA 1.184 59.156 58.000 -0.047 0.000 1.264 264 F CB -0.715 38.193 39.000 -0.153 0.000 1.001 264 F HN -0.095 nan 8.300 nan 0.000 0.479 265 K N 0.398 120.854 120.400 0.094 0.000 2.103 265 K HA -0.149 4.174 4.320 0.005 0.000 0.207 265 K C 2.243 178.844 176.600 0.002 0.000 1.048 265 K CA 1.416 57.711 56.287 0.013 0.000 0.930 265 K CB -0.637 31.840 32.500 -0.038 0.000 0.716 265 K HN 0.276 nan 8.250 nan 0.000 0.444 266 S N 0.126 115.831 115.700 0.007 0.000 2.469 266 S HA -0.076 4.397 4.470 0.005 0.000 0.238 266 S C 1.200 175.803 174.600 0.004 0.000 0.998 266 S CA 0.894 59.091 58.200 -0.006 0.000 0.957 266 S CB -0.003 63.189 63.200 -0.014 0.000 0.764 266 S HN 0.049 nan 8.310 nan 0.000 0.514 267 K N 1.287 121.714 120.400 0.045 0.000 2.455 267 K HA 0.283 4.606 4.320 0.005 0.000 0.206 267 K C -0.197 176.277 176.600 -0.210 0.000 1.027 267 K CA -0.111 56.191 56.287 0.026 0.000 1.113 267 K CB -0.488 32.147 32.500 0.224 0.000 0.850 267 K HN 0.585 nan 8.250 nan 0.000 0.503 268 N N 0.584 119.169 118.700 -0.192 0.000 2.747 268 N HA -0.217 4.526 4.740 0.005 0.000 0.249 268 N C -1.142 174.114 175.510 -0.423 0.000 1.107 268 N CA 0.460 53.345 53.050 -0.274 0.000 0.707 268 N CB -1.026 37.293 38.487 -0.281 0.000 1.054 268 N HN 0.192 nan 8.380 nan 0.000 0.555 269 Y N 0.864 121.153 120.300 -0.018 0.000 2.446 269 Y HA 0.488 5.041 4.550 0.005 0.000 0.338 269 Y C 0.690 176.540 175.900 -0.083 0.000 1.055 269 Y CA -0.782 57.281 58.100 -0.061 0.000 1.101 269 Y CB 1.184 39.550 38.460 -0.156 0.000 1.221 269 Y HN 0.067 nan 8.280 nan 0.000 0.460 270 E N 0.804 121.060 120.200 0.092 0.000 2.416 270 E HA 0.499 4.852 4.350 0.005 0.000 0.273 270 E C -1.760 174.916 176.600 0.127 0.000 0.935 270 E CA -0.931 55.481 56.400 0.020 0.000 0.784 270 E CB 1.606 31.342 29.700 0.061 0.000 1.301 270 E HN 0.265 nan 8.360 nan 0.000 0.454 271 F N 0.913 120.977 119.950 0.190 0.000 2.418 271 F HA 0.285 4.814 4.527 0.005 0.000 0.341 271 F C 0.959 176.929 175.800 0.283 0.000 1.120 271 F CA -0.793 57.348 58.000 0.236 0.000 1.232 271 F CB 0.592 39.778 39.000 0.309 0.000 1.175 271 F HN 0.309 nan 8.300 nan 0.000 0.569 272 M N 2.941 122.824 119.600 0.471 0.000 2.227 272 M HA 0.113 4.596 4.480 0.005 0.000 0.349 272 M C -0.939 175.615 176.300 0.424 0.000 1.443 272 M CA 0.614 56.123 55.300 0.349 0.000 1.110 272 M CB 0.273 33.011 32.600 0.230 0.000 1.773 272 M HN 0.739 nan 8.290 nan 0.000 0.463 273 W N 5.460 126.818 121.300 0.097 0.000 3.363 273 W HA 0.480 5.143 4.660 0.005 0.000 0.306 273 W C -1.848 174.643 176.519 -0.047 0.000 1.253 273 W CA -0.555 56.762 57.345 -0.046 0.000 1.195 273 W CB 1.255 30.645 29.460 -0.118 0.000 1.366 273 W HN 0.726 nan 8.180 nan 0.000 0.551 274 N N 2.875 120.955 118.700 -1.032 0.000 2.610 274 N HA 0.589 5.332 4.740 0.005 0.000 0.264 274 N C -2.724 171.768 175.510 -1.697 0.000 1.348 274 N CA -1.835 50.574 53.050 -1.068 0.000 0.819 274 N CB 2.373 40.618 38.487 -0.403 0.000 1.521 274 N HN 0.074 nan 8.380 nan 0.000 0.497 275 P HA -0.033 nan 4.420 nan 0.000 0.234 275 P C 0.294 177.446 177.300 -0.247 0.000 1.167 275 P CA 1.163 63.882 63.100 -0.637 0.000 0.763 275 P CB 0.038 31.626 31.700 -0.187 0.000 0.835 276 H N -0.435 118.436 119.070 -0.332 0.000 2.406 276 H HA 0.205 4.764 4.556 0.005 0.000 0.304 276 H C 1.532 176.790 175.328 -0.117 0.000 1.042 276 H CA 1.008 56.977 56.048 -0.132 0.000 1.360 276 H CB -0.540 29.154 29.762 -0.114 0.000 1.448 276 H HN -0.076 nan 8.280 nan 0.000 0.553 277 L N 0.020 120.947 121.223 -0.494 0.000 2.607 277 L HA 0.288 4.631 4.340 0.005 0.000 0.228 277 L C 1.366 177.847 176.870 -0.648 0.000 1.123 277 L CA 0.166 54.624 54.840 -0.637 0.000 0.890 277 L CB -0.119 41.572 42.059 -0.614 0.000 1.103 277 L HN 0.631 nan 8.230 nan 0.000 0.468 278 G N 0.003 108.404 108.800 -0.665 0.000 2.566 278 G HA2 -0.352 3.611 3.960 0.005 0.000 0.280 278 G HA3 -0.352 3.611 3.960 0.005 0.000 0.280 278 G C -0.408 174.159 174.900 -0.555 0.000 1.225 278 G CA -0.159 44.571 45.100 -0.617 0.000 0.966 278 G HN 0.084 nan 8.290 nan 0.000 0.560 279 Y N 0.696 120.970 120.300 -0.044 0.000 2.442 279 Y HA 0.431 4.984 4.550 0.005 0.000 0.330 279 Y C 1.292 177.103 175.900 -0.149 0.000 1.129 279 Y CA -0.344 57.768 58.100 0.021 0.000 1.365 279 Y CB 0.587 39.062 38.460 0.026 0.000 1.233 279 Y HN 0.325 nan 8.280 nan 0.000 0.529 280 I N 5.710 126.308 120.570 0.046 0.000 2.365 280 I HA 0.292 4.465 4.170 0.005 0.000 0.291 280 I C -0.044 176.067 176.117 -0.009 0.000 1.004 280 I CA -0.359 60.897 61.300 -0.074 0.000 1.311 280 I CB 0.327 38.311 38.000 -0.027 0.000 1.401 280 I HN 0.548 nan 8.210 nan 0.000 0.491 281 L N 4.141 125.353 121.223 -0.018 0.000 2.322 281 L HA 0.417 4.760 4.340 0.005 0.000 0.252 281 L C 1.365 178.275 176.870 0.068 0.000 1.055 281 L CA -0.584 54.253 54.840 -0.006 0.000 0.849 281 L CB 1.994 44.041 42.059 -0.020 0.000 1.446 281 L HN 0.460 nan 8.230 nan 0.000 0.416 282 T N -1.050 113.518 114.554 0.024 0.000 2.708 282 T HA -0.161 4.192 4.350 0.005 0.000 0.266 282 T C 0.524 175.286 174.700 0.103 0.000 1.037 282 T CA 1.099 63.221 62.100 0.036 0.000 1.146 282 T CB -0.110 68.771 68.868 0.020 0.000 0.865 282 T HN 0.517 nan 8.240 nan 0.000 0.435 283 C N 2.949 122.318 119.300 0.115 0.000 2.285 283 C HA 0.394 4.857 4.460 0.005 0.000 0.335 283 C C -1.375 173.725 174.990 0.182 0.000 1.267 283 C CA -2.259 56.850 59.018 0.151 0.000 1.762 283 C CB 0.797 28.608 27.740 0.117 0.000 2.365 283 C HN 0.288 nan 8.230 nan 0.000 0.527 284 P HA -0.150 nan 4.420 nan 0.000 0.218 284 P C 1.627 179.076 177.300 0.248 0.000 1.146 284 P CA 1.981 65.236 63.100 0.258 0.000 0.813 284 P CB 0.035 31.947 31.700 0.354 0.000 0.778 285 S N -1.436 114.373 115.700 0.182 0.000 2.442 285 S HA -0.132 4.341 4.470 0.005 0.000 0.236 285 S C 1.405 176.121 174.600 0.194 0.000 1.007 285 S CA 1.230 59.516 58.200 0.144 0.000 0.965 285 S CB -1.326 61.912 63.200 0.063 0.000 0.773 285 S HN 0.283 nan 8.310 nan 0.000 0.504 286 N N 0.421 119.187 118.700 0.110 0.000 2.235 286 N HA 0.378 5.121 4.740 0.005 0.000 0.209 286 N C -0.236 175.242 175.510 -0.053 0.000 1.122 286 N CA -0.272 52.801 53.050 0.039 0.000 0.845 286 N CB 0.206 38.712 38.487 0.031 0.000 1.004 286 N HN 0.341 nan 8.380 nan 0.000 0.499 287 L N -0.413 120.723 121.223 -0.144 0.000 2.470 287 L HA 0.263 4.606 4.340 0.005 0.000 0.243 287 L C 1.724 178.330 176.870 -0.440 0.000 1.227 287 L CA 0.312 54.957 54.840 -0.325 0.000 0.824 287 L CB 0.103 41.878 42.059 -0.474 0.000 1.175 287 L HN 0.236 nan 8.230 nan 0.000 0.503 288 G N -0.036 108.404 108.800 -0.600 0.000 3.487 288 G HA2 -0.396 3.567 3.960 0.005 0.000 0.295 288 G HA3 -0.396 3.567 3.960 0.005 0.000 0.295 288 G C 0.836 175.481 174.900 -0.425 0.000 1.454 288 G CA 0.700 45.170 45.100 -1.049 0.000 1.039 288 G HN 0.779 nan 8.290 nan 0.000 0.624 289 T N -0.864 113.620 114.554 -0.117 0.000 3.040 289 T HA 0.430 4.783 4.350 0.005 0.000 0.252 289 T C 2.675 177.447 174.700 0.121 0.000 1.064 289 T CA 1.734 63.947 62.100 0.189 0.000 1.110 289 T CB 0.085 69.091 68.868 0.231 0.000 0.921 289 T HN 2.631 nan 8.240 nan 0.000 0.480 290 G N 1.633 110.448 108.800 0.024 0.000 2.269 290 G HA2 -0.259 3.704 3.960 0.005 0.000 0.277 290 G HA3 -0.259 3.704 3.960 0.005 0.000 0.277 290 G C -0.080 174.841 174.900 0.035 0.000 1.008 290 G CA 0.711 45.821 45.100 0.016 0.000 0.774 290 G HN 0.814 nan 8.290 nan 0.000 0.511 291 L N -0.522 120.730 121.223 0.047 0.000 2.309 291 L HA 0.794 5.137 4.340 0.005 0.000 0.282 291 L C 0.418 177.269 176.870 -0.033 0.000 1.036 291 L CA -1.180 53.675 54.840 0.024 0.000 0.806 291 L CB 1.099 43.189 42.059 0.052 0.000 1.220 291 L HN 0.154 nan 8.230 nan 0.000 0.429 292 R N 4.681 125.140 120.500 -0.069 0.000 2.422 292 R HA 0.650 4.993 4.340 0.005 0.000 0.307 292 R C -1.448 174.772 176.300 -0.133 0.000 1.004 292 R CA -0.462 55.589 56.100 -0.081 0.000 0.882 292 R CB 1.464 31.735 30.300 -0.047 0.000 1.164 292 R HN 0.745 nan 8.270 nan 0.000 0.489 293 A N 2.588 125.316 122.820 -0.153 0.000 2.292 293 A HA 0.812 5.135 4.320 0.005 0.000 0.319 293 A C -0.405 177.102 177.584 -0.127 0.000 1.206 293 A CA -0.376 51.552 52.037 -0.182 0.000 0.835 293 A CB 1.594 20.448 19.000 -0.244 0.000 1.164 293 A HN 0.825 nan 8.150 nan 0.000 0.505 294 G N -0.252 108.479 108.800 -0.115 0.000 2.660 294 G HA2 0.705 4.668 3.960 0.005 0.000 0.290 294 G HA3 0.705 4.668 3.960 0.005 0.000 0.290 294 G C -0.992 173.852 174.900 -0.093 0.000 1.432 294 G CA 0.145 45.199 45.100 -0.077 0.000 0.807 294 G HN 1.849 nan 8.290 nan 0.000 0.485 295 V N -2.502 117.386 119.914 -0.044 0.000 2.914 295 V HA 0.690 4.813 4.120 0.005 0.000 0.314 295 V C -0.757 175.373 176.094 0.061 0.000 1.084 295 V CA -1.209 61.066 62.300 -0.043 0.000 0.963 295 V CB 1.530 33.362 31.823 0.016 0.000 1.025 295 V HN 0.833 nan 8.190 nan 0.000 0.432 296 H N 3.701 122.799 119.070 0.046 0.000 2.705 296 H HA 0.688 5.247 4.556 0.005 0.000 0.291 296 H C -0.416 174.957 175.328 0.075 0.000 1.085 296 H CA -0.275 55.806 56.048 0.054 0.000 1.357 296 H CB 1.481 31.249 29.762 0.011 0.000 1.419 296 H HN 0.753 nan 8.280 nan 0.000 0.462 297 I N 2.970 123.687 120.570 0.244 0.000 2.686 297 I HA 0.260 4.433 4.170 0.005 0.000 0.295 297 I C -1.001 175.244 176.117 0.215 0.000 1.114 297 I CA -1.059 60.367 61.300 0.210 0.000 1.038 297 I CB 1.743 39.867 38.000 0.207 0.000 1.238 297 I HN 0.475 nan 8.210 nan 0.000 0.420 298 K N 8.091 128.593 120.400 0.170 0.000 2.284 298 K HA 0.415 4.738 4.320 0.005 0.000 0.287 298 K C -0.820 175.908 176.600 0.214 0.000 1.081 298 K CA -0.107 56.258 56.287 0.130 0.000 0.910 298 K CB 0.677 33.184 32.500 0.011 0.000 1.088 298 K HN 0.517 nan 8.250 nan 0.000 0.478 299 L N 5.493 126.854 121.223 0.231 0.000 2.783 299 L HA 0.187 4.530 4.340 0.005 0.000 0.265 299 L C -1.690 175.260 176.870 0.134 0.000 1.398 299 L CA -1.428 53.506 54.840 0.156 0.000 0.802 299 L CB 0.854 42.931 42.059 0.029 0.000 1.126 299 L HN 0.399 nan 8.230 nan 0.000 0.529 300 P HA -0.165 nan 4.420 nan 0.000 0.215 300 P C 0.925 178.258 177.300 0.057 0.000 1.157 300 P CA 1.444 64.592 63.100 0.081 0.000 0.868 300 P CB 0.287 32.013 31.700 0.042 0.000 0.788 301 N N -0.278 118.438 118.700 0.028 0.000 2.080 301 N HA -0.111 4.632 4.740 0.005 0.000 0.189 301 N C 1.856 177.345 175.510 -0.035 0.000 1.036 301 N CA 0.846 53.905 53.050 0.014 0.000 0.846 301 N CB -1.006 37.488 38.487 0.012 0.000 1.015 301 N HN 0.054 nan 8.380 nan 0.000 0.423 302 L N 1.511 122.633 121.223 -0.169 0.000 2.191 302 L HA 0.020 4.363 4.340 0.005 0.000 0.212 302 L C 2.166 178.688 176.870 -0.581 0.000 1.103 302 L CA 1.265 55.870 54.840 -0.393 0.000 0.769 302 L CB -1.010 40.685 42.059 -0.607 0.000 0.908 302 L HN 0.124 nan 8.230 nan 0.000 0.438 303 G N -0.296 108.269 108.800 -0.392 0.000 2.440 303 G HA2 -0.323 3.640 3.960 0.005 0.000 0.218 303 G HA3 -0.323 3.640 3.960 0.005 0.000 0.218 303 G C 1.460 176.419 174.900 0.098 0.000 1.154 303 G CA 0.901 45.935 45.100 -0.111 0.000 0.767 303 G HN 0.548 nan 8.290 nan 0.000 0.552 304 K N 0.282 120.734 120.400 0.087 0.000 2.458 304 K HA 0.075 4.398 4.320 0.005 0.000 0.194 304 K C -0.085 176.576 176.600 0.102 0.000 1.024 304 K CA -0.432 55.917 56.287 0.103 0.000 1.108 304 K CB -0.141 32.405 32.500 0.078 0.000 0.846 304 K HN 0.391 nan 8.250 nan 0.000 0.518 305 H N 2.045 121.119 119.070 0.007 0.000 2.525 305 H HA 0.025 4.584 4.556 0.005 0.000 0.339 305 H C 1.065 176.433 175.328 0.068 0.000 1.109 305 H CA 0.110 56.171 56.048 0.022 0.000 1.352 305 H CB 1.562 31.319 29.762 -0.010 0.000 1.461 305 H HN 0.305 nan 8.280 nan 0.000 0.533 306 E N 2.535 122.685 120.200 -0.082 0.000 2.160 306 E HA -0.195 4.158 4.350 0.005 0.000 0.195 306 E C 0.831 177.494 176.600 0.105 0.000 0.991 306 E CA 1.037 57.435 56.400 -0.004 0.000 0.810 306 E CB 0.144 29.794 29.700 -0.084 0.000 0.742 306 E HN 0.296 nan 8.360 nan 0.000 0.466 307 K N -0.175 120.366 120.400 0.236 0.000 2.393 307 K HA 0.055 4.378 4.320 0.005 0.000 0.193 307 K C 1.332 178.060 176.600 0.215 0.000 1.026 307 K CA -0.048 56.366 56.287 0.212 0.000 1.064 307 K CB -0.297 32.351 32.500 0.246 0.000 0.833 307 K HN 0.172 nan 8.250 nan 0.000 0.521 308 F N 1.906 121.887 119.950 0.052 0.000 2.120 308 F HA -0.160 4.370 4.527 0.005 0.000 0.300 308 F C 1.956 177.720 175.800 -0.060 0.000 1.095 308 F CA 1.708 59.688 58.000 -0.033 0.000 1.249 308 F CB -0.844 38.112 39.000 -0.073 0.000 0.995 308 F HN 0.106 nan 8.300 nan 0.000 0.480 309 G N -0.724 108.024 108.800 -0.086 0.000 2.440 309 G HA2 -0.340 3.623 3.960 0.005 0.000 0.218 309 G HA3 -0.340 3.623 3.960 0.005 0.000 0.218 309 G C 1.509 176.314 174.900 -0.158 0.000 1.154 309 G CA 1.037 46.006 45.100 -0.219 0.000 0.767 309 G HN 0.414 nan 8.290 nan 0.000 0.552 310 E N 0.146 120.310 120.200 -0.061 0.000 2.107 310 E HA -0.040 4.313 4.350 0.005 0.000 0.191 310 E C 2.604 179.177 176.600 -0.045 0.000 0.982 310 E CA 0.727 57.102 56.400 -0.041 0.000 0.809 310 E CB -0.304 29.394 29.700 -0.004 0.000 0.756 310 E HN 0.196 nan 8.360 nan 0.000 0.459 311 V N 0.873 120.773 119.914 -0.023 0.000 2.255 311 V HA -0.278 3.845 4.120 0.005 0.000 0.247 311 V C 2.495 178.550 176.094 -0.066 0.000 1.051 311 V CA 1.888 64.180 62.300 -0.013 0.000 1.018 311 V CB -0.597 31.262 31.823 0.060 0.000 0.641 311 V HN 0.316 nan 8.190 nan 0.000 0.445 312 L N 0.120 121.249 121.223 -0.158 0.000 2.079 312 L HA -0.255 4.088 4.340 0.005 0.000 0.210 312 L C 2.631 179.414 176.870 -0.146 0.000 1.081 312 L CA 2.225 56.943 54.840 -0.204 0.000 0.752 312 L CB -0.691 41.129 42.059 -0.399 0.000 0.896 312 L HN 0.400 nan 8.230 nan 0.000 0.433 313 K N 0.025 120.347 120.400 -0.131 0.000 2.057 313 K HA -0.175 4.148 4.320 0.005 0.000 0.206 313 K C 2.319 178.879 176.600 -0.066 0.000 1.050 313 K CA 0.976 57.208 56.287 -0.092 0.000 0.935 313 K CB 0.026 32.479 32.500 -0.078 0.000 0.715 313 K HN 0.151 nan 8.250 nan 0.000 0.439 314 R N 0.808 121.276 120.500 -0.053 0.000 2.105 314 R HA -0.082 4.261 4.340 0.005 0.000 0.239 314 R C 2.274 178.549 176.300 -0.041 0.000 1.135 314 R CA 1.094 57.172 56.100 -0.035 0.000 0.967 314 R CB -0.615 29.671 30.300 -0.024 0.000 0.861 314 R HN 0.345 nan 8.270 nan 0.000 0.442 315 L N 0.486 121.676 121.223 -0.055 0.000 2.599 315 L HA 0.121 4.464 4.340 0.005 0.000 0.230 315 L C 0.316 177.135 176.870 -0.086 0.000 1.141 315 L CA 0.139 54.942 54.840 -0.061 0.000 0.877 315 L CB -0.167 41.858 42.059 -0.057 0.000 1.009 315 L HN 0.154 nan 8.230 nan 0.000 0.447 316 R N -0.016 120.427 120.500 -0.095 0.000 3.525 316 R HA -0.162 4.181 4.340 0.005 0.000 0.276 316 R C -0.506 175.715 176.300 -0.132 0.000 1.116 316 R CA 0.364 56.391 56.100 -0.122 0.000 0.745 316 R CB -2.310 27.891 30.300 -0.165 0.000 1.185 316 R HN 0.325 nan 8.270 nan 0.000 0.454 317 L N -0.220 120.933 121.223 -0.117 0.000 2.298 317 L HA 0.526 4.869 4.340 0.005 0.000 0.268 317 L C 0.392 177.191 176.870 -0.119 0.000 1.010 317 L CA -0.980 53.793 54.840 -0.111 0.000 0.812 317 L CB 1.629 43.630 42.059 -0.098 0.000 1.331 317 L HN 0.096 nan 8.230 nan 0.000 0.450 318 Q N 0.117 119.856 119.800 -0.101 0.000 2.416 318 Q HA 0.474 4.817 4.340 0.005 0.000 0.281 318 Q C -1.612 174.346 176.000 -0.070 0.000 1.067 318 Q CA -0.953 54.793 55.803 -0.095 0.000 0.809 318 Q CB 3.514 32.219 28.738 -0.055 0.000 1.418 318 Q HN 0.504 nan 8.270 nan 0.000 0.411 319 K N 0.276 120.634 120.400 -0.070 0.000 2.400 319 K HA 0.837 5.160 4.320 0.005 0.000 0.246 319 K C -1.038 175.622 176.600 0.100 0.000 0.995 319 K CA -1.112 55.193 56.287 0.032 0.000 0.840 319 K CB 2.110 34.597 32.500 -0.022 0.000 1.293 319 K HN 0.522 nan 8.250 nan 0.000 0.445 320 R N -0.458 120.155 120.500 0.188 0.000 2.698 320 R HA 0.430 4.773 4.340 0.005 0.000 0.275 320 R C -0.473 175.960 176.300 0.221 0.000 1.001 320 R CA -1.275 54.929 56.100 0.174 0.000 0.896 320 R CB 1.727 32.098 30.300 0.118 0.000 1.218 320 R HN 0.776 nan 8.270 nan 0.000 0.462 321 G N 1.375 110.261 108.800 0.144 0.000 3.209 321 G HA2 0.104 4.067 3.960 0.005 0.000 0.274 321 G HA3 0.104 4.067 3.960 0.005 0.000 0.274 321 G C 0.063 174.930 174.900 -0.056 0.000 0.850 321 G CA -0.103 45.005 45.100 0.014 0.000 1.907 321 G HN 0.521 nan 8.290 nan 0.000 0.591 322 T N 0.554 115.068 114.554 -0.067 0.000 2.754 322 T HA 0.623 4.976 4.350 0.005 0.000 0.286 322 T C 0.769 175.377 174.700 -0.153 0.000 0.997 322 T CA 0.323 62.358 62.100 -0.107 0.000 0.982 322 T CB 1.041 69.795 68.868 -0.191 0.000 1.027 322 T HN 0.485 nan 8.240 nan 0.000 0.529 323 G N -0.557 108.165 108.800 -0.130 0.000 2.563 323 G HA2 0.647 4.610 3.960 0.005 0.000 0.302 323 G HA3 0.647 4.610 3.960 0.005 0.000 0.302 323 G C -0.308 174.536 174.900 -0.093 0.000 1.301 323 G CA -0.402 44.631 45.100 -0.112 0.000 0.965 323 G HN 0.958 nan 8.290 nan 0.000 0.480 324 G N -1.089 107.664 108.800 -0.079 0.000 2.521 324 G HA2 0.696 4.659 3.960 0.005 0.000 0.323 324 G HA3 0.696 4.659 3.960 0.005 0.000 0.323 324 G C 0.556 175.439 174.900 -0.028 0.000 1.211 324 G CA 0.136 45.205 45.100 -0.051 0.000 0.979 324 G HN 1.471 nan 8.290 nan 0.000 0.490 325 V N -1.332 118.574 119.914 -0.014 0.000 3.766 325 V HA 0.305 4.428 4.120 0.005 0.000 0.286 325 V C 0.287 176.370 176.094 -0.020 0.000 1.055 325 V CA -0.155 62.139 62.300 -0.009 0.000 1.060 325 V CB 0.813 32.634 31.823 -0.002 0.000 1.210 325 V HN 0.721 nan 8.190 nan 0.000 0.457 326 D N 0.227 120.616 120.400 -0.018 0.000 2.357 326 D HA 0.329 4.972 4.640 0.005 0.000 0.265 326 D C 0.428 176.714 176.300 -0.023 0.000 1.334 326 D CA 0.735 54.723 54.000 -0.021 0.000 0.984 326 D CB 0.461 41.250 40.800 -0.019 0.000 1.077 326 D HN 1.100 nan 8.370 nan 0.000 0.514 327 T N 0.004 114.541 114.554 -0.027 0.000 3.662 327 T HA 0.047 4.400 4.350 0.005 0.000 0.293 327 T C 0.811 175.488 174.700 -0.038 0.000 0.954 327 T CA 0.777 62.858 62.100 -0.031 0.000 0.973 327 T CB -1.115 67.735 68.868 -0.029 0.000 1.097 327 T HN 0.423 nan 8.240 nan 0.000 0.794 328 A N 1.628 124.424 122.820 -0.040 0.000 2.042 328 A HA 0.908 5.231 4.320 0.005 0.000 0.204 328 A C 1.642 179.191 177.584 -0.058 0.000 1.712 328 A CA 1.441 53.448 52.037 -0.050 0.000 0.890 328 A CB -0.758 18.213 19.000 -0.049 0.000 1.176 328 A HN 1.991 nan 8.150 nan 0.000 0.573 329 A N -1.469 121.318 122.820 -0.055 0.000 6.048 329 A HA -0.222 4.101 4.320 0.005 0.000 0.289 329 A C 1.432 178.964 177.584 -0.087 0.000 1.956 329 A CA 1.421 53.422 52.037 -0.059 0.000 0.733 329 A CB -1.810 17.162 19.000 -0.046 0.000 1.204 329 A HN 1.285 nan 8.150 nan 0.000 0.387 330 V N 0.833 120.695 119.914 -0.087 0.000 2.363 330 V HA -0.221 3.902 4.120 0.005 0.000 0.254 330 V C 2.420 178.421 176.094 -0.154 0.000 1.074 330 V CA 2.774 65.005 62.300 -0.115 0.000 1.069 330 V CB -1.597 30.177 31.823 -0.082 0.000 0.659 330 V HN 2.153 nan 8.190 nan 0.000 0.455 331 G N 0.230 108.962 108.800 -0.112 0.000 2.471 331 G HA2 0.128 4.091 3.960 0.005 0.000 0.264 331 G HA3 0.128 4.091 3.960 0.005 0.000 0.264 331 G C 1.163 175.998 174.900 -0.109 0.000 0.633 331 G CA 0.758 45.804 45.100 -0.090 0.000 1.994 331 G HN 1.373 nan 8.290 nan 0.000 0.561 332 G N -1.905 106.791 108.800 -0.174 0.000 2.147 332 G HA2 -0.179 3.784 3.960 0.005 0.000 0.244 332 G HA3 -0.179 3.784 3.960 0.005 0.000 0.244 332 G C 0.191 174.942 174.900 -0.248 0.000 1.005 332 G CA 0.109 45.116 45.100 -0.154 0.000 0.713 332 G HN 1.228 nan 8.290 nan 0.000 0.515 333 V N 0.307 119.978 119.914 -0.406 0.000 2.394 333 V HA 0.780 4.903 4.120 0.005 0.000 0.282 333 V C 0.077 175.884 176.094 -0.478 0.000 1.031 333 V CA -0.552 61.589 62.300 -0.265 0.000 0.881 333 V CB 0.952 32.680 31.823 -0.159 0.000 0.982 333 V HN 0.225 nan 8.190 nan 0.000 0.451 334 F N 1.635 121.631 119.950 0.077 0.000 2.577 334 F HA 0.498 5.028 4.527 0.005 0.000 0.318 334 F C 0.086 175.969 175.800 0.138 0.000 1.065 334 F CA -0.908 57.159 58.000 0.112 0.000 0.929 334 F CB 1.691 40.801 39.000 0.184 0.000 1.237 334 F HN 0.366 nan 8.300 nan 0.000 0.468 335 D N 2.092 122.694 120.400 0.337 0.000 2.412 335 D HA 0.398 5.041 4.640 0.005 0.000 0.224 335 D C -1.241 175.198 176.300 0.232 0.000 1.093 335 D CA 0.018 54.206 54.000 0.312 0.000 0.850 335 D CB 1.154 42.113 40.800 0.266 0.000 1.046 335 D HN 0.194 nan 8.370 nan 0.000 0.507 336 V N 3.379 123.403 119.914 0.183 0.000 2.417 336 V HA 0.596 4.719 4.120 0.005 0.000 0.291 336 V C 0.201 176.316 176.094 0.035 0.000 1.024 336 V CA -0.514 61.846 62.300 0.099 0.000 0.861 336 V CB 1.442 33.329 31.823 0.106 0.000 0.985 336 V HN 0.693 nan 8.190 nan 0.000 0.436 337 S N 3.295 118.994 115.700 -0.002 0.000 2.638 337 S HA 0.538 5.011 4.470 0.005 0.000 0.274 337 S C -0.880 173.680 174.600 -0.066 0.000 1.157 337 S CA -1.092 57.086 58.200 -0.037 0.000 0.826 337 S CB 1.785 64.969 63.200 -0.027 0.000 1.139 337 S HN 0.772 nan 8.310 nan 0.000 0.474 338 N N 0.457 119.102 118.700 -0.092 0.000 2.492 338 N HA 0.274 5.017 4.740 0.005 0.000 0.260 338 N C 0.890 176.339 175.510 -0.102 0.000 1.215 338 N CA -0.007 52.971 53.050 -0.120 0.000 0.923 338 N CB 1.237 39.634 38.487 -0.150 0.000 1.092 338 N HN 0.819 nan 8.380 nan 0.000 0.448 339 A N 1.760 124.509 122.820 -0.117 0.000 1.984 339 A HA -0.000 4.323 4.320 0.005 0.000 0.214 339 A C 0.504 178.037 177.584 -0.085 0.000 1.173 339 A CA 0.457 52.441 52.037 -0.089 0.000 0.673 339 A CB -0.048 18.900 19.000 -0.087 0.000 0.830 339 A HN 0.754 nan 8.150 nan 0.000 0.453 340 D N -0.838 119.465 120.400 -0.161 0.000 2.344 340 D HA 0.351 4.994 4.640 0.005 0.000 0.244 340 D C 0.607 176.885 176.300 -0.036 0.000 1.134 340 D CA -0.165 53.754 54.000 -0.134 0.000 0.930 340 D CB 0.953 41.459 40.800 -0.489 0.000 1.175 340 D HN 0.086 nan 8.370 nan 0.000 0.437 341 R N -0.046 120.497 120.500 0.071 0.000 2.562 341 R HA 0.173 4.516 4.340 0.005 0.000 0.191 341 R C -0.186 176.095 176.300 -0.033 0.000 0.835 341 R CA -0.135 55.987 56.100 0.037 0.000 1.036 341 R CB 0.036 30.371 30.300 0.059 0.000 1.437 341 R HN 0.278 nan 8.270 nan 0.000 0.654 342 L N 0.207 121.344 121.223 -0.143 0.000 2.341 342 L HA 0.598 4.941 4.340 0.005 0.000 0.278 342 L C 0.492 177.269 176.870 -0.155 0.000 1.005 342 L CA 0.723 55.304 54.840 -0.433 0.000 0.818 342 L CB 1.832 43.232 42.059 -1.097 0.000 1.259 342 L HN 0.564 nan 8.230 nan 0.000 0.418 343 G N 2.838 111.680 108.800 0.069 0.000 2.157 343 G HA2 -0.256 3.707 3.960 0.005 0.000 0.248 343 G HA3 -0.256 3.707 3.960 0.005 0.000 0.248 343 G C -0.213 174.564 174.900 -0.205 0.000 0.979 343 G CA 0.323 45.451 45.100 0.047 0.000 0.650 343 G HN 0.428 nan 8.290 nan 0.000 0.529 344 F N 1.360 121.361 119.950 0.086 0.000 2.556 344 F HA 0.671 5.200 4.527 0.005 0.000 0.314 344 F C 0.760 176.591 175.800 0.052 0.000 1.106 344 F CA -0.410 57.616 58.000 0.044 0.000 0.911 344 F CB 2.028 41.053 39.000 0.042 0.000 1.190 344 F HN 0.270 nan 8.300 nan 0.000 0.448 345 S N 0.967 116.761 115.700 0.156 0.000 2.624 345 S HA 0.243 4.716 4.470 0.005 0.000 0.263 345 S C 0.907 175.624 174.600 0.196 0.000 1.287 345 S CA -0.468 57.808 58.200 0.127 0.000 0.990 345 S CB 1.191 64.437 63.200 0.077 0.000 0.950 345 S HN 0.664 nan 8.310 nan 0.000 0.561 346 E N 0.664 121.012 120.200 0.246 0.000 2.058 346 E HA -0.093 4.260 4.350 0.005 0.000 0.194 346 E C 1.986 178.644 176.600 0.098 0.000 0.997 346 E CA 1.411 57.962 56.400 0.251 0.000 0.801 346 E CB -0.719 29.266 29.700 0.475 0.000 0.746 346 E HN 0.481 nan 8.360 nan 0.000 0.450 347 V N 1.125 121.150 119.914 0.186 0.000 2.332 347 V HA -0.290 3.833 4.120 0.005 0.000 0.248 347 V C 2.012 178.082 176.094 -0.041 0.000 1.055 347 V CA 2.041 64.372 62.300 0.052 0.000 1.038 347 V CB -0.438 31.492 31.823 0.178 0.000 0.651 347 V HN 0.283 nan 8.190 nan 0.000 0.450 348 E N -0.236 119.991 120.200 0.044 0.000 2.106 348 E HA -0.167 4.186 4.350 0.005 0.000 0.192 348 E C 2.221 178.820 176.600 -0.001 0.000 0.984 348 E CA 1.123 57.561 56.400 0.064 0.000 0.806 348 E CB -0.150 29.659 29.700 0.181 0.000 0.750 348 E HN 0.524 nan 8.360 nan 0.000 0.458 349 L N 0.307 121.512 121.223 -0.031 0.000 2.056 349 L HA -0.150 4.193 4.340 0.005 0.000 0.207 349 L C 2.403 179.156 176.870 -0.195 0.000 1.078 349 L CA 0.682 55.448 54.840 -0.123 0.000 0.749 349 L CB -0.308 41.694 42.059 -0.096 0.000 0.901 349 L HN 0.040 nan 8.230 nan 0.000 0.433 350 V N -0.597 119.137 119.914 -0.301 0.000 2.548 350 V HA -0.251 3.872 4.120 0.005 0.000 0.249 350 V C 2.387 178.325 176.094 -0.260 0.000 1.055 350 V CA 1.471 63.536 62.300 -0.391 0.000 1.065 350 V CB -0.408 30.928 31.823 -0.810 0.000 0.681 350 V HN 0.419 nan 8.190 nan 0.000 0.462 351 Q N -0.006 119.674 119.800 -0.199 0.000 2.124 351 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 351 Q C 2.128 178.073 176.000 -0.093 0.000 0.977 351 Q CA 1.904 57.638 55.803 -0.115 0.000 0.850 351 Q CB -0.311 28.389 28.738 -0.063 0.000 0.901 351 Q HN 0.567 nan 8.270 nan 0.000 0.429 352 M N -1.185 118.354 119.600 -0.100 0.000 2.159 352 M HA -0.154 4.329 4.480 0.005 0.000 0.263 352 M C 1.906 178.147 176.300 -0.099 0.000 1.063 352 M CA 1.048 56.291 55.300 -0.095 0.000 1.110 352 M CB -0.048 32.476 32.600 -0.127 0.000 1.374 352 M HN 0.114 nan 8.290 nan 0.000 0.411 353 V N -0.541 119.301 119.914 -0.120 0.000 2.307 353 V HA -0.196 3.927 4.120 0.005 0.000 0.245 353 V C 2.326 178.371 176.094 -0.082 0.000 1.045 353 V CA 1.413 63.652 62.300 -0.103 0.000 1.024 353 V CB -0.588 31.161 31.823 -0.124 0.000 0.651 353 V HN 0.238 nan 8.190 nan 0.000 0.449 354 V N 0.572 120.432 119.914 -0.090 0.000 2.287 354 V HA -0.291 3.832 4.120 0.005 0.000 0.248 354 V C 2.311 178.375 176.094 -0.049 0.000 1.053 354 V CA 2.412 64.674 62.300 -0.064 0.000 1.027 354 V CB -0.726 31.058 31.823 -0.065 0.000 0.646 354 V HN 0.577 nan 8.190 nan 0.000 0.447 355 D N 0.387 120.757 120.400 -0.050 0.000 2.117 355 D HA -0.090 4.553 4.640 0.005 0.000 0.198 355 D C 2.175 178.452 176.300 -0.039 0.000 0.982 355 D CA 1.581 55.557 54.000 -0.039 0.000 0.828 355 D CB -0.662 40.117 40.800 -0.034 0.000 0.967 355 D HN 0.477 nan 8.370 nan 0.000 0.464 356 G N 0.585 109.359 108.800 -0.043 0.000 2.408 356 G HA2 -0.164 3.799 3.960 0.005 0.000 0.217 356 G HA3 -0.164 3.799 3.960 0.005 0.000 0.217 356 G C 1.834 176.718 174.900 -0.027 0.000 1.150 356 G CA 0.478 45.556 45.100 -0.037 0.000 0.776 356 G HN 0.223 nan 8.290 nan 0.000 0.542 357 V N 0.569 120.467 119.914 -0.027 0.000 2.407 357 V HA -0.146 3.977 4.120 0.005 0.000 0.248 357 V C 2.774 178.847 176.094 -0.034 0.000 1.055 357 V CA 2.108 64.399 62.300 -0.015 0.000 1.049 357 V CB -0.366 31.453 31.823 -0.008 0.000 0.662 357 V HN 0.327 nan 8.190 nan 0.000 0.455 358 K N -0.393 119.983 120.400 -0.040 0.000 2.032 358 K HA -0.213 4.110 4.320 0.005 0.000 0.209 358 K C 2.091 178.650 176.600 -0.068 0.000 1.048 358 K CA 1.669 57.923 56.287 -0.054 0.000 0.927 358 K CB -0.394 32.081 32.500 -0.042 0.000 0.712 358 K HN 0.300 nan 8.250 nan 0.000 0.441 359 L N 1.338 122.529 121.223 -0.053 0.000 2.083 359 L HA -0.129 4.214 4.340 0.005 0.000 0.209 359 L C 1.759 178.588 176.870 -0.068 0.000 1.083 359 L CA 1.491 56.298 54.840 -0.056 0.000 0.752 359 L CB -0.273 41.762 42.059 -0.040 0.000 0.899 359 L HN 0.156 nan 8.230 nan 0.000 0.433 360 L N -0.956 120.235 121.223 -0.053 0.000 2.083 360 L HA -0.241 4.102 4.340 0.005 0.000 0.209 360 L C 2.506 179.300 176.870 -0.126 0.000 1.083 360 L CA 1.513 56.318 54.840 -0.057 0.000 0.752 360 L CB -0.537 41.522 42.059 -0.000 0.000 0.899 360 L HN 0.288 nan 8.230 nan 0.000 0.433 361 I N -0.422 120.051 120.570 -0.161 0.000 2.394 361 I HA -0.237 3.936 4.170 0.005 0.000 0.251 361 I C 2.393 178.323 176.117 -0.311 0.000 1.136 361 I CA 1.101 62.207 61.300 -0.324 0.000 1.425 361 I CB -0.237 37.543 38.000 -0.368 0.000 1.079 361 I HN 0.265 nan 8.210 nan 0.000 0.425 362 E N 0.537 120.621 120.200 -0.194 0.000 2.110 362 E HA -0.224 4.129 4.350 0.005 0.000 0.193 362 E C 2.300 178.817 176.600 -0.138 0.000 0.988 362 E CA 1.309 57.618 56.400 -0.152 0.000 0.804 362 E CB -0.072 29.566 29.700 -0.103 0.000 0.745 362 E HN 0.479 nan 8.360 nan 0.000 0.458 363 M N 0.188 119.706 119.600 -0.137 0.000 2.099 363 M HA -0.164 4.319 4.480 0.005 0.000 0.262 363 M C 2.333 178.545 176.300 -0.147 0.000 1.067 363 M CA 1.259 56.475 55.300 -0.139 0.000 1.124 363 M CB -0.107 32.403 32.600 -0.149 0.000 1.353 363 M HN -0.059 nan 8.290 nan 0.000 0.410 364 E N 1.066 121.171 120.200 -0.159 0.000 2.097 364 E HA -0.216 4.137 4.350 0.005 0.000 0.196 364 E C 1.684 178.245 176.600 -0.065 0.000 1.000 364 E CA 1.809 58.144 56.400 -0.109 0.000 0.804 364 E CB -0.049 29.600 29.700 -0.086 0.000 0.740 364 E HN 0.339 nan 8.360 nan 0.000 0.454 365 K N -0.292 120.037 120.400 -0.118 0.000 2.097 365 K HA -0.091 4.232 4.320 0.005 0.000 0.206 365 K C 2.359 178.938 176.600 -0.034 0.000 1.049 365 K CA 1.136 57.388 56.287 -0.058 0.000 0.933 365 K CB -0.092 32.344 32.500 -0.105 0.000 0.717 365 K HN 0.057 nan 8.250 nan 0.000 0.442 366 R N 0.856 121.322 120.500 -0.057 0.000 2.070 366 R HA -0.074 4.269 4.340 0.005 0.000 0.233 366 R C 2.376 178.660 176.300 -0.026 0.000 1.137 366 R CA 1.198 57.273 56.100 -0.041 0.000 0.945 366 R CB -0.653 29.611 30.300 -0.059 0.000 0.845 366 R HN 0.222 nan 8.270 nan 0.000 0.430 367 L N 0.855 122.053 121.223 -0.041 0.000 2.127 367 L HA -0.172 4.171 4.340 0.005 0.000 0.211 367 L C 2.169 179.046 176.870 0.012 0.000 1.089 367 L CA 1.331 56.162 54.840 -0.015 0.000 0.757 367 L CB -0.466 41.571 42.059 -0.036 0.000 0.899 367 L HN 0.244 nan 8.230 nan 0.000 0.434 368 E N 0.329 120.540 120.200 0.018 0.000 2.265 368 E HA -0.205 4.148 4.350 0.005 0.000 0.196 368 E C 1.493 178.109 176.600 0.025 0.000 0.996 368 E CA 0.956 57.376 56.400 0.033 0.000 0.832 368 E CB 0.063 29.797 29.700 0.056 0.000 0.756 368 E HN 0.467 nan 8.360 nan 0.000 0.491 369 K N -0.789 119.622 120.400 0.018 0.000 2.372 369 K HA 0.144 4.467 4.320 0.005 0.000 0.200 369 K C 0.752 177.360 176.600 0.014 0.000 1.022 369 K CA 0.376 56.672 56.287 0.015 0.000 1.125 369 K CB 1.138 33.644 32.500 0.010 0.000 0.855 369 K HN 0.158 nan 8.250 nan 0.000 0.524 370 G N 2.011 110.822 108.800 0.018 0.000 2.168 370 G HA2 -0.319 3.644 3.960 0.005 0.000 0.257 370 G HA3 -0.319 3.644 3.960 0.005 0.000 0.257 370 G C -0.233 174.680 174.900 0.021 0.000 0.997 370 G CA 0.215 45.328 45.100 0.023 0.000 0.708 370 G HN 0.371 nan 8.290 nan 0.000 0.520 371 Q N 0.030 119.838 119.800 0.012 0.000 2.260 371 Q HA 0.572 4.915 4.340 0.005 0.000 0.242 371 Q C 0.622 176.628 176.000 0.010 0.000 0.932 371 Q CA -0.071 55.736 55.803 0.008 0.000 0.891 371 Q CB 1.378 30.114 28.738 -0.003 0.000 1.222 371 Q HN 0.236 nan 8.270 nan 0.000 0.453 372 S N 0.940 116.648 115.700 0.014 0.000 2.562 372 S HA 0.126 4.599 4.470 0.005 0.000 0.281 372 S C 0.661 175.254 174.600 -0.011 0.000 1.333 372 S CA -0.337 57.875 58.200 0.020 0.000 1.052 372 S CB 0.154 63.367 63.200 0.022 0.000 0.884 372 S HN 0.603 nan 8.310 nan 0.000 0.506 373 I N 0.602 121.156 120.570 -0.027 0.000 4.081 373 I HA 0.372 4.545 4.170 0.005 0.000 0.333 373 I C 0.648 176.745 176.117 -0.033 0.000 1.413 373 I CA -0.317 60.942 61.300 -0.068 0.000 1.110 373 I CB 0.143 38.041 38.000 -0.171 0.000 1.082 373 I HN 0.369 nan 8.210 nan 0.000 0.402 374 D N 3.011 123.414 120.400 0.005 0.000 2.123 374 D HA -0.218 4.425 4.640 0.005 0.000 0.196 374 D C 1.642 177.944 176.300 0.002 0.000 0.992 374 D CA 2.021 56.030 54.000 0.016 0.000 0.833 374 D CB -0.174 40.643 40.800 0.028 0.000 0.954 374 D HN 0.653 nan 8.370 nan 0.000 0.455 375 D N 0.277 120.675 120.400 -0.004 0.000 2.378 375 D HA -0.119 4.524 4.640 0.005 0.000 0.227 375 D C 1.746 178.038 176.300 -0.013 0.000 1.012 375 D CA 0.200 54.196 54.000 -0.006 0.000 0.905 375 D CB -0.184 40.613 40.800 -0.006 0.000 0.895 375 D HN 0.284 nan 8.370 nan 0.000 0.532 376 L N -0.402 120.809 121.223 -0.021 0.000 2.607 376 L HA 0.175 4.518 4.340 0.005 0.000 0.228 376 L C 0.926 177.783 176.870 -0.022 0.000 1.123 376 L CA -0.485 54.339 54.840 -0.027 0.000 0.890 376 L CB 0.011 42.044 42.059 -0.044 0.000 1.103 376 L HN -0.018 nan 8.230 nan 0.000 0.468 377 M N 3.326 122.918 119.600 -0.014 0.000 2.390 377 M HA 0.137 4.620 4.480 0.005 0.000 0.353 377 M C -2.094 174.202 176.300 -0.007 0.000 1.623 377 M CA -1.761 53.535 55.300 -0.006 0.000 1.065 377 M CB -0.259 32.343 32.600 0.004 0.000 2.025 377 M HN -0.185 nan 8.290 nan 0.000 0.461 378 P HA 0.311 nan 4.420 nan 0.000 0.274 378 P C -1.104 176.193 177.300 -0.006 0.000 1.231 378 P CA -0.451 62.644 63.100 -0.009 0.000 0.790 378 P CB 0.482 32.173 31.700 -0.014 0.000 0.951 379 A N 2.103 124.921 122.820 -0.003 0.000 2.386 379 A HA 0.134 4.457 4.320 0.005 0.000 0.246 379 A C 0.512 178.096 177.584 -0.001 0.000 1.089 379 A CA -0.146 51.892 52.037 0.000 0.000 0.790 379 A CB -0.294 18.708 19.000 0.003 0.000 1.042 379 A HN 0.567 nan 8.150 nan 0.000 0.497 380 Q N 0.801 120.602 119.800 0.002 0.000 2.271 380 Q HA 0.237 4.580 4.340 0.005 0.000 0.273 380 Q C -0.161 175.846 176.000 0.012 0.000 1.051 380 Q CA 0.982 56.786 55.803 0.003 0.000 0.901 380 Q CB 0.222 28.964 28.738 0.007 0.000 1.174 380 Q HN 0.578 nan 8.270 nan 0.000 0.385 381 K N 0.000 120.405 120.400 0.008 0.000 2.780 381 K HA 0.000 4.323 4.320 0.005 0.000 0.191 381 K CA 0.000 56.302 56.287 0.025 0.000 0.838 381 K CB 0.000 32.505 32.500 0.008 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543