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 3lp0_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKX XXXTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKNKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.645 176.600 0.074 0.000 1.382 6 E CA 0.000 56.442 56.400 0.070 0.000 0.976 6 E CB 0.000 29.732 29.700 0.054 0.000 0.812 7 T N -0.365 114.233 114.554 0.074 0.000 2.751 7 T HA 0.191 4.540 4.350 -0.002 0.000 0.279 7 T C 0.535 175.279 174.700 0.073 0.000 0.941 7 T CA -0.433 61.713 62.100 0.078 0.000 1.192 7 T CB 0.044 68.956 68.868 0.073 0.000 0.883 7 T HN 0.200 nan 8.240 nan 0.000 0.534 8 V N 6.680 126.645 119.914 0.086 0.000 2.461 8 V HA 0.426 4.545 4.120 -0.002 0.000 0.275 8 V C -2.093 174.057 176.094 0.094 0.000 1.047 8 V CA -2.430 59.928 62.300 0.097 0.000 0.955 8 V CB 0.543 32.439 31.823 0.122 0.000 0.988 8 V HN 0.845 nan 8.190 nan 0.000 0.471 9 P HA 0.166 nan 4.420 nan 0.000 0.267 9 P C -0.869 176.460 177.300 0.047 0.000 1.209 9 P CA 0.262 63.404 63.100 0.069 0.000 0.763 9 P CB 0.878 32.626 31.700 0.079 0.000 0.816 10 V N 4.251 124.113 119.914 -0.086 0.000 2.680 10 V HA 0.621 4.740 4.120 -0.002 0.000 0.309 10 V C 0.345 176.392 176.094 -0.078 0.000 1.052 10 V CA -0.597 61.491 62.300 -0.353 0.000 0.908 10 V CB 1.917 33.160 31.823 -0.967 0.000 1.001 10 V HN 0.694 nan 8.190 nan 0.000 0.431 11 K N 2.531 122.920 120.400 -0.018 0.000 2.499 11 K HA 0.775 5.094 4.320 -0.002 0.000 0.277 11 K C -1.606 175.081 176.600 0.144 0.000 1.025 11 K CA -0.972 55.419 56.287 0.173 0.000 0.900 11 K CB 1.455 34.042 32.500 0.144 0.000 1.494 11 K HN 0.256 nan 8.250 nan 0.000 0.442 12 L N 1.562 122.839 121.223 0.089 0.000 2.476 12 L HA 0.288 4.627 4.340 -0.002 0.000 0.255 12 L C 0.056 176.945 176.870 0.031 0.000 1.218 12 L CA 0.077 54.918 54.840 0.002 0.000 0.819 12 L CB 0.227 42.183 42.059 -0.172 0.000 1.119 12 L HN 0.597 nan 8.230 nan 0.000 0.485 13 K N 2.623 123.035 120.400 0.020 0.000 2.350 13 K HA 0.189 4.508 4.320 -0.002 0.000 0.279 13 K C -2.164 174.441 176.600 0.009 0.000 1.027 13 K CA -1.466 54.831 56.287 0.016 0.000 0.969 13 K CB 0.005 32.509 32.500 0.007 0.000 0.954 13 K HN 0.389 nan 8.250 nan 0.000 0.474 14 P HA -0.123 nan 4.420 nan 0.000 0.262 14 P C 0.719 178.026 177.300 0.012 0.000 1.182 14 P CA 0.797 63.907 63.100 0.016 0.000 0.761 14 P CB 0.806 32.515 31.700 0.015 0.000 0.795 15 G N 2.682 111.492 108.800 0.016 0.000 2.729 15 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.216 15 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.216 15 G C 0.267 175.178 174.900 0.018 0.000 1.252 15 G CA 0.272 45.382 45.100 0.018 0.000 0.751 15 G HN 0.694 nan 8.290 nan 0.000 0.527 16 M N 0.965 120.571 119.600 0.010 0.000 2.250 16 M HA 0.731 5.210 4.480 -0.002 0.000 0.344 16 M C -0.316 175.976 176.300 -0.012 0.000 1.150 16 M CA -0.196 55.108 55.300 0.007 0.000 1.147 16 M CB 1.204 33.807 32.600 0.006 0.000 1.498 16 M HN 0.150 nan 8.290 nan 0.000 0.461 17 D N 0.972 121.375 120.400 0.006 0.000 2.449 17 D HA 0.626 5.265 4.640 -0.002 0.000 0.250 17 D C -0.176 176.089 176.300 -0.058 0.000 1.050 17 D CA -0.121 53.889 54.000 0.016 0.000 1.024 17 D CB 1.797 42.680 40.800 0.137 0.000 1.218 17 D HN 0.830 nan 8.370 nan 0.000 0.566 18 G N 0.197 108.919 108.800 -0.129 0.000 2.664 18 G HA2 0.322 4.281 3.960 -0.002 0.000 0.242 18 G HA3 0.322 4.281 3.960 -0.002 0.000 0.242 18 G C -2.193 172.744 174.900 0.062 0.000 1.225 18 G CA -0.778 44.108 45.100 -0.358 0.000 0.849 18 G HN 0.430 nan 8.290 nan 0.000 0.581 19 P HA 0.207 nan 4.420 nan 0.000 0.271 19 P C -0.669 176.782 177.300 0.252 0.000 1.216 19 P CA -0.041 63.150 63.100 0.152 0.000 0.776 19 P CB 1.008 32.789 31.700 0.134 0.000 0.881 20 K N 2.033 122.535 120.400 0.170 0.000 3.237 20 K HA 0.275 4.594 4.320 -0.002 0.000 0.197 20 K C -0.550 176.086 176.600 0.060 0.000 1.133 20 K CA -0.551 55.807 56.287 0.117 0.000 0.944 20 K CB 0.797 33.344 32.500 0.079 0.000 0.952 20 K HN 0.226 nan 8.250 nan 0.000 0.515 21 V N 1.409 121.361 119.914 0.062 0.000 2.465 21 V HA 0.183 4.302 4.120 -0.002 0.000 0.279 21 V C 0.691 176.763 176.094 -0.036 0.000 1.045 21 V CA -0.768 61.546 62.300 0.024 0.000 0.938 21 V CB 1.461 33.321 31.823 0.062 0.000 0.986 21 V HN 0.316 nan 8.190 nan 0.000 0.467 22 K N 2.982 123.317 120.400 -0.108 0.000 2.355 22 K HA 0.126 4.445 4.320 -0.002 0.000 0.270 22 K C -0.003 176.439 176.600 -0.263 0.000 1.003 22 K CA -0.324 55.850 56.287 -0.188 0.000 0.957 22 K CB 0.594 32.941 32.500 -0.255 0.000 0.939 22 K HN 0.717 nan 8.250 nan 0.000 0.482 23 Q N 3.139 122.816 119.800 -0.205 0.000 2.267 23 Q HA 0.128 4.467 4.340 -0.002 0.000 0.255 23 Q C -1.513 174.375 176.000 -0.187 0.000 0.923 23 Q CA -0.080 55.622 55.803 -0.169 0.000 0.925 23 Q CB 0.533 29.218 28.738 -0.089 0.000 1.195 23 Q HN 0.417 nan 8.270 nan 0.000 0.417 24 W N 5.760 127.088 121.300 0.046 0.000 2.190 24 W HA 0.254 4.913 4.660 -0.003 0.000 0.330 24 W C -1.584 174.966 176.519 0.052 0.000 1.299 24 W CA -1.605 55.814 57.345 0.123 0.000 1.215 24 W CB 0.288 29.954 29.460 0.343 0.000 1.147 24 W HN 0.580 nan 8.180 nan 0.000 0.563 25 P HA -0.025 nan 4.420 nan 0.000 0.262 25 P C -0.722 176.650 177.300 0.120 0.000 1.182 25 P CA 0.227 63.414 63.100 0.146 0.000 0.761 25 P CB 0.581 32.351 31.700 0.118 0.000 0.795 26 L N 3.108 124.354 121.223 0.037 0.000 2.319 26 L HA 0.480 4.819 4.340 -0.002 0.000 0.267 26 L C 1.079 177.904 176.870 -0.076 0.000 1.011 26 L CA -0.441 54.386 54.840 -0.021 0.000 0.818 26 L CB 1.399 43.437 42.059 -0.037 0.000 1.316 26 L HN 0.400 nan 8.230 nan 0.000 0.432 27 T N -2.543 111.936 114.554 -0.124 0.000 2.882 27 T HA 0.210 4.559 4.350 -0.002 0.000 0.287 27 T C 1.038 175.661 174.700 -0.129 0.000 1.014 27 T CA -0.094 61.929 62.100 -0.128 0.000 1.049 27 T CB 0.729 69.509 68.868 -0.147 0.000 1.001 27 T HN 0.694 nan 8.240 nan 0.000 0.525 28 E N 1.096 121.235 120.200 -0.101 0.000 2.065 28 E HA -0.338 4.011 4.350 -0.002 0.000 0.201 28 E C 1.918 178.438 176.600 -0.133 0.000 1.016 28 E CA 2.322 58.665 56.400 -0.094 0.000 0.818 28 E CB -0.301 29.361 29.700 -0.063 0.000 0.749 28 E HN 0.928 nan 8.360 nan 0.000 0.453 29 E N 0.395 120.508 120.200 -0.146 0.000 2.106 29 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 29 E C 2.047 178.369 176.600 -0.463 0.000 0.984 29 E CA 1.133 57.412 56.400 -0.201 0.000 0.806 29 E CB -0.183 29.480 29.700 -0.060 0.000 0.750 29 E HN 0.217 nan 8.360 nan 0.000 0.458 30 K N 0.649 120.749 120.400 -0.500 0.000 2.097 30 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 30 K C 2.230 178.580 176.600 -0.415 0.000 1.050 30 K CA 1.350 57.251 56.287 -0.644 0.000 0.938 30 K CB -0.152 32.077 32.500 -0.452 0.000 0.718 30 K HN 0.203 nan 8.250 nan 0.000 0.442 31 I N 1.508 121.921 120.570 -0.261 0.000 2.179 31 I HA -0.293 3.875 4.170 -0.002 0.000 0.242 31 I C 2.214 178.233 176.117 -0.163 0.000 1.088 31 I CA 1.403 62.602 61.300 -0.168 0.000 1.357 31 I CB -0.231 37.703 38.000 -0.111 0.000 1.051 31 I HN 0.118 nan 8.210 nan 0.000 0.409 32 K N 0.967 121.261 120.400 -0.176 0.000 2.032 32 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 32 K C 2.292 178.791 176.600 -0.169 0.000 1.048 32 K CA 1.628 57.831 56.287 -0.140 0.000 0.927 32 K CB -0.347 32.083 32.500 -0.115 0.000 0.712 32 K HN 0.323 nan 8.250 nan 0.000 0.441 33 A N 1.474 124.106 122.820 -0.313 0.000 1.908 33 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 33 A C 2.130 179.595 177.584 -0.198 0.000 1.181 33 A CA 1.399 53.231 52.037 -0.341 0.000 0.627 33 A CB -0.654 17.829 19.000 -0.862 0.000 0.818 33 A HN 0.182 nan 8.150 nan 0.000 0.445 34 L N -0.729 120.374 121.223 -0.200 0.000 2.109 34 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 34 L C 2.483 179.327 176.870 -0.044 0.000 1.086 34 L CA 0.730 55.502 54.840 -0.113 0.000 0.760 34 L CB -0.406 41.590 42.059 -0.106 0.000 0.910 34 L HN 0.249 nan 8.230 nan 0.000 0.437 35 V N -0.096 119.796 119.914 -0.037 0.000 2.407 35 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 35 V C 2.341 178.433 176.094 -0.003 0.000 1.055 35 V CA 1.691 63.996 62.300 0.009 0.000 1.049 35 V CB -0.399 31.422 31.823 -0.004 0.000 0.662 35 V HN 0.463 nan 8.190 nan 0.000 0.455 36 E N -0.004 120.180 120.200 -0.028 0.000 2.015 36 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 36 E C 2.231 178.812 176.600 -0.032 0.000 0.991 36 E CA 1.550 57.937 56.400 -0.022 0.000 0.802 36 E CB -0.242 29.449 29.700 -0.016 0.000 0.759 36 E HN 0.512 nan 8.360 nan 0.000 0.447 37 I N 0.903 121.448 120.570 -0.041 0.000 2.194 37 I HA -0.364 3.805 4.170 -0.002 0.000 0.246 37 I C 2.424 178.485 176.117 -0.094 0.000 1.093 37 I CA 0.947 62.213 61.300 -0.056 0.000 1.355 37 I CB -0.243 37.725 38.000 -0.053 0.000 1.046 37 I HN 0.264 nan 8.210 nan 0.000 0.413 38 C N -0.316 118.924 119.300 -0.099 0.000 2.485 38 C HA -0.066 4.392 4.460 -0.002 0.000 0.278 38 C C 2.944 177.824 174.990 -0.184 0.000 1.356 38 C CA 0.961 59.853 59.018 -0.210 0.000 1.747 38 C CB -0.878 26.741 27.740 -0.202 0.000 2.001 38 C HN 0.492 nan 8.230 nan 0.000 0.501 39 T N 0.764 115.287 114.554 -0.052 0.000 2.788 39 T HA -0.193 4.155 4.350 -0.002 0.000 0.268 39 T C 1.672 176.344 174.700 -0.047 0.000 1.044 39 T CA 1.919 64.012 62.100 -0.012 0.000 1.139 39 T CB -0.194 68.680 68.868 0.010 0.000 0.867 39 T HN 0.615 nan 8.240 nan 0.000 0.454 40 E N 1.210 121.371 120.200 -0.065 0.000 2.006 40 E HA -0.032 4.316 4.350 -0.002 0.000 0.192 40 E C 2.158 178.697 176.600 -0.101 0.000 0.993 40 E CA 1.233 57.590 56.400 -0.072 0.000 0.808 40 E CB -0.334 29.323 29.700 -0.071 0.000 0.764 40 E HN 0.410 nan 8.360 nan 0.000 0.449 41 M N 0.384 119.899 119.600 -0.142 0.000 2.255 41 M HA -0.213 4.266 4.480 -0.002 0.000 0.259 41 M C 2.315 178.524 176.300 -0.150 0.000 1.071 41 M CA 1.734 56.934 55.300 -0.168 0.000 1.074 41 M CB -0.294 32.177 32.600 -0.215 0.000 1.384 41 M HN 0.253 nan 8.290 nan 0.000 0.415 42 E N 0.727 120.837 120.200 -0.150 0.000 2.076 42 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 42 E C 1.819 178.400 176.600 -0.032 0.000 0.979 42 E CA 0.980 57.328 56.400 -0.088 0.000 0.807 42 E CB 0.171 29.849 29.700 -0.037 0.000 0.761 42 E HN 0.451 nan 8.360 nan 0.000 0.454 43 K N 0.439 120.820 120.400 -0.031 0.000 2.063 43 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 43 K C 1.808 178.404 176.600 -0.008 0.000 1.048 43 K CA 1.654 57.933 56.287 -0.013 0.000 0.928 43 K CB -0.014 32.477 32.500 -0.016 0.000 0.713 43 K HN 0.186 nan 8.250 nan 0.000 0.442 44 E N -0.667 119.518 120.200 -0.024 0.000 2.502 44 E HA 0.017 4.366 4.350 -0.002 0.000 0.194 44 E C 0.812 177.433 176.600 0.035 0.000 1.062 44 E CA 0.328 56.725 56.400 -0.004 0.000 0.867 44 E CB 0.352 30.014 29.700 -0.063 0.000 0.888 44 E HN 0.487 nan 8.360 nan 0.000 0.510 45 G N 1.851 110.661 108.800 0.018 0.000 2.162 45 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.260 45 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.260 45 G C 0.886 175.820 174.900 0.056 0.000 0.976 45 G CA 0.810 45.934 45.100 0.041 0.000 0.655 45 G HN 0.266 nan 8.290 nan 0.000 0.533 46 K N -0.333 120.086 120.400 0.032 0.000 2.097 46 K HA 0.172 4.491 4.320 -0.002 0.000 0.206 46 K C 1.378 177.946 176.600 -0.055 0.000 1.049 46 K CA 1.572 57.892 56.287 0.056 0.000 0.933 46 K CB -0.052 32.457 32.500 0.015 0.000 0.717 46 K HN 0.843 nan 8.250 nan 0.000 0.442 47 I N -3.595 116.879 120.570 -0.160 0.000 2.934 47 I HA 0.411 4.579 4.170 -0.002 0.000 0.306 47 I C -0.984 175.088 176.117 -0.073 0.000 1.110 47 I CA -0.948 60.222 61.300 -0.216 0.000 1.019 47 I CB 2.714 40.442 38.000 -0.452 0.000 1.227 47 I HN -0.328 nan 8.210 nan 0.000 0.434 48 S N 1.905 117.617 115.700 0.019 0.000 2.541 48 S HA 0.461 4.930 4.470 -0.002 0.000 0.280 48 S C -0.752 173.935 174.600 0.146 0.000 1.112 48 S CA -1.026 57.230 58.200 0.094 0.000 0.925 48 S CB 1.782 65.004 63.200 0.037 0.000 1.067 48 S HN 0.516 nan 8.310 nan 0.000 0.479 49 K N 1.839 122.297 120.400 0.097 0.000 2.469 49 K HA 0.232 4.551 4.320 -0.002 0.000 0.274 49 K C -0.021 176.500 176.600 -0.133 0.000 0.983 49 K CA 0.364 56.562 56.287 -0.149 0.000 0.974 49 K CB 0.059 32.447 32.500 -0.187 0.000 0.913 49 K HN 0.627 nan 8.250 nan 0.000 0.493 50 I N -2.354 118.098 120.570 -0.197 0.000 3.042 50 I HA 0.608 4.777 4.170 -0.002 0.000 0.310 50 I C 0.180 176.212 176.117 -0.143 0.000 1.117 50 I CA -1.118 60.096 61.300 -0.142 0.000 1.003 50 I CB 2.068 39.990 38.000 -0.130 0.000 1.228 50 I HN 0.526 nan 8.210 nan 0.000 0.443 51 G N 1.060 109.794 108.800 -0.110 0.000 2.613 51 G HA2 0.601 4.560 3.960 -0.002 0.000 0.303 51 G HA3 0.601 4.560 3.960 -0.002 0.000 0.303 51 G C -2.236 172.602 174.900 -0.103 0.000 1.312 51 G CA -1.378 43.661 45.100 -0.102 0.000 1.036 51 G HN 0.532 nan 8.290 nan 0.000 0.513 52 P HA 0.024 nan 4.420 nan 0.000 0.233 52 P C 1.440 178.680 177.300 -0.101 0.000 1.167 52 P CA 0.560 63.603 63.100 -0.096 0.000 0.770 52 P CB 0.260 31.910 31.700 -0.084 0.000 0.837 53 E N -0.462 119.682 120.200 -0.092 0.000 2.472 53 E HA -0.139 4.210 4.350 -0.002 0.000 0.200 53 E C 0.197 176.727 176.600 -0.116 0.000 1.046 53 E CA 0.645 56.988 56.400 -0.094 0.000 0.871 53 E CB -0.766 28.890 29.700 -0.074 0.000 0.806 53 E HN 0.138 nan 8.360 nan 0.000 0.533 54 N N 2.137 120.766 118.700 -0.119 0.000 2.589 54 N HA 0.114 4.853 4.740 -0.002 0.000 0.232 54 N C -1.894 173.504 175.510 -0.188 0.000 1.015 54 N CA -2.003 50.973 53.050 -0.122 0.000 0.931 54 N CB 1.411 39.860 38.487 -0.063 0.000 1.150 54 N HN -0.068 nan 8.380 nan 0.000 0.512 55 P HA 0.031 nan 4.420 nan 0.000 0.245 55 P C -0.388 176.707 177.300 -0.342 0.000 1.212 55 P CA 0.320 63.194 63.100 -0.377 0.000 0.774 55 P CB 0.020 31.435 31.700 -0.474 0.000 0.999 56 Y N 0.864 121.147 120.300 -0.027 0.000 2.316 56 Y HA 0.478 5.027 4.550 -0.002 0.000 0.324 56 Y C 1.017 176.918 175.900 0.002 0.000 1.267 56 Y CA -0.299 57.804 58.100 0.006 0.000 1.311 56 Y CB 0.390 38.870 38.460 0.032 0.000 1.267 56 Y HN -0.119 nan 8.280 nan 0.000 0.516 57 N N -1.042 117.783 118.700 0.209 0.000 2.636 57 N HA 0.475 5.214 4.740 -0.002 0.000 0.261 57 N C -1.917 173.666 175.510 0.122 0.000 1.195 57 N CA -0.439 52.686 53.050 0.124 0.000 0.902 57 N CB 1.799 40.316 38.487 0.049 0.000 1.627 57 N HN 0.545 nan 8.380 nan 0.000 0.491 58 T N 2.487 117.103 114.554 0.103 0.000 2.971 58 T HA 0.520 4.868 4.350 -0.002 0.000 0.304 58 T C -2.844 171.832 174.700 -0.039 0.000 1.038 58 T CA -0.856 61.266 62.100 0.038 0.000 1.007 58 T CB 1.935 70.804 68.868 0.002 0.000 1.055 58 T HN 0.285 nan 8.240 nan 0.000 0.451 59 P HA 0.328 nan 4.420 nan 0.000 0.269 59 P C -1.055 175.974 177.300 -0.451 0.000 1.215 59 P CA -0.397 62.573 63.100 -0.216 0.000 0.780 59 P CB 0.661 32.332 31.700 -0.048 0.000 0.898 60 V N 3.696 123.222 119.914 -0.648 0.000 2.789 60 V HA 0.664 4.783 4.120 -0.002 0.000 0.311 60 V C -1.275 174.327 176.094 -0.820 0.000 1.073 60 V CA -0.452 61.472 62.300 -0.626 0.000 0.921 60 V CB 1.026 32.613 31.823 -0.394 0.000 1.009 60 V HN 0.331 nan 8.190 nan 0.000 0.426 61 F N 3.181 123.076 119.950 -0.092 0.000 2.650 61 F HA 0.909 5.434 4.527 -0.002 0.000 0.320 61 F C 0.256 175.964 175.800 -0.152 0.000 1.091 61 F CA -0.608 57.309 58.000 -0.138 0.000 0.962 61 F CB 1.974 40.850 39.000 -0.207 0.000 1.363 61 F HN 0.615 nan 8.300 nan 0.000 0.482 62 A N 1.436 124.271 122.820 0.024 0.000 2.355 62 A HA 0.923 5.241 4.320 -0.002 0.000 0.317 62 A C -0.762 176.897 177.584 0.126 0.000 1.094 62 A CA -0.532 51.500 52.037 -0.007 0.000 0.764 62 A CB 0.854 19.696 19.000 -0.264 0.000 1.230 62 A HN 0.789 nan 8.150 nan 0.000 0.448 63 I N -1.497 119.217 120.570 0.241 0.000 3.580 63 I HA 0.792 4.961 4.170 -0.002 0.000 0.296 63 I C -0.564 175.655 176.117 0.170 0.000 1.146 63 I CA -1.211 60.205 61.300 0.193 0.000 1.051 63 I CB 1.872 39.922 38.000 0.084 0.000 1.364 63 I HN 0.525 nan 8.210 nan 0.000 0.482 70 K N 1.662 121.963 120.400 -0.165 0.000 2.339 70 K HA 0.256 4.575 4.320 -0.002 0.000 0.286 70 K C -0.574 175.973 176.600 -0.088 0.000 1.050 70 K CA -0.462 55.761 56.287 -0.107 0.000 0.956 70 K CB 0.469 32.946 32.500 -0.038 0.000 0.990 70 K HN 0.333 nan 8.250 nan 0.000 0.475 71 W N 2.855 124.128 121.300 -0.045 0.000 2.274 71 W HA -0.087 4.572 4.660 -0.002 0.000 0.345 71 W C 0.947 177.437 176.519 -0.049 0.000 1.265 71 W CA 0.057 57.372 57.345 -0.050 0.000 1.293 71 W CB 0.387 29.818 29.460 -0.048 0.000 1.175 71 W HN 0.566 nan 8.180 nan 0.000 0.577 72 R N 1.354 122.023 120.500 0.281 0.000 2.680 72 R HA 0.445 4.784 4.340 -0.002 0.000 0.269 72 R C -1.670 174.689 176.300 0.098 0.000 1.026 72 R CA -1.228 54.950 56.100 0.130 0.000 0.889 72 R CB 1.092 31.431 30.300 0.066 0.000 1.241 72 R HN 0.336 nan 8.270 nan 0.000 0.463 73 K N 2.313 122.736 120.400 0.039 0.000 2.258 73 K HA 0.427 4.746 4.320 -0.002 0.000 0.284 73 K C -1.249 175.362 176.600 0.019 0.000 1.051 73 K CA -0.723 55.561 56.287 -0.005 0.000 0.923 73 K CB 0.820 33.279 32.500 -0.068 0.000 1.046 73 K HN 0.618 nan 8.250 nan 0.000 0.474 74 L N 5.489 126.733 121.223 0.035 0.000 2.333 74 L HA 0.402 4.741 4.340 -0.002 0.000 0.280 74 L C -1.498 175.394 176.870 0.036 0.000 1.004 74 L CA -0.606 54.287 54.840 0.089 0.000 0.820 74 L CB 1.857 44.018 42.059 0.169 0.000 1.247 74 L HN 0.419 nan 8.230 nan 0.000 0.416 75 V N 3.647 123.541 119.914 -0.033 0.000 2.398 75 V HA 0.294 4.413 4.120 -0.002 0.000 0.286 75 V C -0.444 175.560 176.094 -0.151 0.000 1.026 75 V CA -0.650 61.495 62.300 -0.258 0.000 0.868 75 V CB 1.458 32.952 31.823 -0.549 0.000 0.982 75 V HN 0.718 nan 8.190 nan 0.000 0.443 76 D N 3.623 123.977 120.400 -0.076 0.000 2.402 76 D HA 0.182 4.821 4.640 -0.002 0.000 0.235 76 D C 0.115 176.405 176.300 -0.016 0.000 1.226 76 D CA -0.040 54.028 54.000 0.113 0.000 0.918 76 D CB 0.268 41.291 40.800 0.371 0.000 1.043 76 D HN 0.368 nan 8.370 nan 0.000 0.506 77 F N 2.262 122.309 119.950 0.162 0.000 2.660 77 F HA 0.276 4.802 4.527 -0.002 0.000 0.302 77 F C 2.036 177.921 175.800 0.142 0.000 1.103 77 F CA -0.315 57.777 58.000 0.153 0.000 1.340 77 F CB 0.070 39.182 39.000 0.187 0.000 1.048 77 F HN 0.289 nan 8.300 nan 0.000 0.551 78 R N 0.129 120.783 120.500 0.255 0.000 2.119 78 R HA -0.251 4.088 4.340 -0.002 0.000 0.246 78 R C 2.018 178.424 176.300 0.177 0.000 1.146 78 R CA 1.931 58.126 56.100 0.159 0.000 0.962 78 R CB -0.259 30.069 30.300 0.047 0.000 0.863 78 R HN 0.148 nan 8.270 nan 0.000 0.442 79 E N 0.898 121.209 120.200 0.185 0.000 2.047 79 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 79 E C 1.848 178.569 176.600 0.202 0.000 0.987 79 E CA 0.950 57.452 56.400 0.170 0.000 0.799 79 E CB -0.253 29.535 29.700 0.148 0.000 0.752 79 E HN 0.224 nan 8.360 nan 0.000 0.449 80 L N 0.550 121.936 121.223 0.272 0.000 2.046 80 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 80 L C 1.713 178.794 176.870 0.352 0.000 1.077 80 L CA 1.440 56.440 54.840 0.267 0.000 0.747 80 L CB -0.429 41.813 42.059 0.305 0.000 0.896 80 L HN 0.219 nan 8.230 nan 0.000 0.432 81 N N 0.389 119.315 118.700 0.378 0.000 2.137 81 N HA -0.221 4.518 4.740 -0.002 0.000 0.190 81 N C 1.648 177.498 175.510 0.567 0.000 1.017 81 N CA 1.267 54.557 53.050 0.400 0.000 0.859 81 N CB -0.208 38.336 38.487 0.094 0.000 1.002 81 N HN 0.373 nan 8.380 nan 0.000 0.428 82 K N 0.559 121.174 120.400 0.358 0.000 2.148 82 K HA 0.022 4.341 4.320 -0.002 0.000 0.204 82 K C 1.457 178.183 176.600 0.211 0.000 1.050 82 K CA 0.783 57.237 56.287 0.277 0.000 0.942 82 K CB 0.036 32.641 32.500 0.175 0.000 0.724 82 K HN 0.247 nan 8.250 nan 0.000 0.446 83 R N 0.394 121.014 120.500 0.200 0.000 2.317 83 R HA 0.022 4.361 4.340 -0.002 0.000 0.208 83 R C 0.976 177.356 176.300 0.134 0.000 0.914 83 R CA 0.901 57.066 56.100 0.109 0.000 1.060 83 R CB 0.385 30.703 30.300 0.030 0.000 1.015 83 R HN 0.208 nan 8.270 nan 0.000 0.498 84 T N -3.908 110.812 114.554 0.277 0.000 3.209 84 T HA 0.037 4.386 4.350 -0.002 0.000 0.295 84 T C 1.356 176.168 174.700 0.185 0.000 0.977 84 T CA -0.464 61.828 62.100 0.319 0.000 0.922 84 T CB 0.645 69.849 68.868 0.560 0.000 1.152 84 T HN -0.010 nan 8.240 nan 0.000 0.527 85 Q N 1.777 121.587 119.800 0.016 0.000 2.096 85 Q HA -0.305 4.034 4.340 -0.002 0.000 0.208 85 Q C 1.793 177.281 176.000 -0.855 0.000 0.993 85 Q CA 2.562 57.949 55.803 -0.694 0.000 0.862 85 Q CB -0.432 28.102 28.738 -0.341 0.000 0.915 85 Q HN 0.617 nan 8.270 nan 0.000 0.416 86 D N -0.991 119.197 120.400 -0.354 0.000 2.158 86 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 86 D C 1.558 177.736 176.300 -0.203 0.000 0.995 86 D CA 1.353 55.206 54.000 -0.245 0.000 0.846 86 D CB -0.248 40.494 40.800 -0.096 0.000 0.941 86 D HN 0.386 nan 8.370 nan 0.000 0.456 87 F N 0.420 120.218 119.950 -0.254 0.000 2.084 87 F HA -0.059 4.467 4.527 -0.002 0.000 0.296 87 F C 1.718 177.429 175.800 -0.149 0.000 1.111 87 F CA 1.542 59.455 58.000 -0.145 0.000 1.224 87 F CB -0.298 38.683 39.000 -0.032 0.000 0.991 87 F HN 0.205 nan 8.300 nan 0.000 0.471 88 W N 0.336 121.609 121.300 -0.046 0.000 3.345 88 W HA 0.194 4.853 4.660 -0.002 0.000 0.282 88 W C 1.142 177.564 176.519 -0.162 0.000 1.302 88 W CA 0.637 57.866 57.345 -0.192 0.000 1.724 88 W CB -0.846 28.486 29.460 -0.214 0.000 1.104 88 W HN 0.301 nan 8.180 nan 0.000 0.694 89 E N 1.205 121.184 120.200 -0.368 0.000 2.717 89 E HA -0.022 4.327 4.350 -0.002 0.000 0.204 89 E C 0.592 177.057 176.600 -0.226 0.000 0.911 89 E CA 0.582 56.783 56.400 -0.333 0.000 1.370 89 E CB 0.472 29.718 29.700 -0.757 0.000 1.315 89 E HN -0.004 nan 8.360 nan 0.000 0.643 90 V N 0.079 119.837 119.914 -0.260 0.000 2.727 90 V HA 0.480 4.599 4.120 -0.002 0.000 0.336 90 V C 0.244 176.233 176.094 -0.176 0.000 1.228 90 V CA -0.380 61.813 62.300 -0.178 0.000 1.270 90 V CB 0.707 32.439 31.823 -0.152 0.000 1.486 90 V HN 0.134 nan 8.190 nan 0.000 0.638 91 Q N 0.325 119.990 119.800 -0.224 0.000 2.399 91 Q HA 0.452 4.791 4.340 -0.002 0.000 0.181 91 Q C 0.479 176.309 176.000 -0.284 0.000 0.699 91 Q CA 0.093 55.743 55.803 -0.256 0.000 0.910 91 Q CB 1.143 29.667 28.738 -0.356 0.000 1.256 91 Q HN 0.589 nan 8.270 nan 0.000 0.414 92 L N 1.286 122.296 121.223 -0.355 0.000 3.291 92 L HA 0.429 4.768 4.340 -0.002 0.000 0.307 92 L C 0.259 177.033 176.870 -0.160 0.000 1.303 92 L CA -0.549 54.120 54.840 -0.285 0.000 0.949 92 L CB 1.433 43.235 42.059 -0.428 0.000 1.375 92 L HN 0.067 nan 8.230 nan 0.000 0.596 93 G N 0.578 109.316 108.800 -0.102 0.000 2.380 93 G HA2 0.339 4.298 3.960 -0.002 0.000 0.242 93 G HA3 0.339 4.298 3.960 -0.002 0.000 0.242 93 G C -0.318 174.606 174.900 0.039 0.000 1.298 93 G CA -0.149 44.948 45.100 -0.004 0.000 0.878 93 G HN 0.131 nan 8.290 nan 0.000 0.542 94 I N 3.807 124.438 120.570 0.101 0.000 2.312 94 I HA 0.228 4.397 4.170 -0.002 0.000 0.291 94 I C -1.718 174.548 176.117 0.248 0.000 1.031 94 I CA -1.554 59.834 61.300 0.146 0.000 1.293 94 I CB 1.418 39.497 38.000 0.132 0.000 1.403 94 I HN 0.277 nan 8.210 nan 0.000 0.484 95 P HA 0.059 nan 4.420 nan 0.000 0.268 95 P C -0.894 176.555 177.300 0.248 0.000 1.205 95 P CA -0.050 63.165 63.100 0.191 0.000 0.771 95 P CB 0.305 32.071 31.700 0.111 0.000 0.858 96 H N 2.836 121.931 119.070 0.042 0.000 2.488 96 H HA 0.442 4.997 4.556 -0.002 0.000 0.322 96 H C -2.153 173.062 175.328 -0.189 0.000 1.078 96 H CA -1.887 54.018 56.048 -0.239 0.000 1.260 96 H CB 0.404 30.009 29.762 -0.261 0.000 1.425 96 H HN 0.259 nan 8.280 nan 0.000 0.471 97 P HA 0.233 nan 4.420 nan 0.000 0.293 97 P C -0.106 176.916 177.300 -0.464 0.000 1.300 97 P CA -0.620 62.231 63.100 -0.415 0.000 0.792 97 P CB 1.751 33.278 31.700 -0.288 0.000 0.925 98 A N 2.905 125.613 122.820 -0.185 0.000 2.209 98 A HA 0.089 4.408 4.320 -0.002 0.000 0.212 98 A C 1.954 179.472 177.584 -0.111 0.000 1.158 98 A CA 1.445 53.426 52.037 -0.094 0.000 0.742 98 A CB -1.059 17.938 19.000 -0.006 0.000 0.790 98 A HN 0.636 nan 8.150 nan 0.000 0.472 99 G N -0.651 108.069 108.800 -0.134 0.000 2.551 99 G HA2 0.057 4.016 3.960 -0.002 0.000 0.216 99 G HA3 0.057 4.016 3.960 -0.002 0.000 0.216 99 G C 1.316 176.144 174.900 -0.120 0.000 1.137 99 G CA 0.721 45.761 45.100 -0.101 0.000 0.798 99 G HN 0.396 nan 8.290 nan 0.000 0.536 100 L N 1.736 122.857 121.223 -0.170 0.000 2.043 100 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 100 L C 2.938 179.720 176.870 -0.147 0.000 1.075 100 L CA 2.582 57.331 54.840 -0.151 0.000 0.752 100 L CB -0.324 41.605 42.059 -0.216 0.000 0.891 100 L HN 0.444 nan 8.230 nan 0.000 0.432 101 K N -1.371 118.940 120.400 -0.148 0.000 2.283 101 K HA -0.146 4.173 4.320 -0.002 0.000 0.202 101 K C 1.801 178.305 176.600 -0.160 0.000 1.048 101 K CA 1.280 57.478 56.287 -0.147 0.000 0.948 101 K CB -0.297 32.134 32.500 -0.114 0.000 0.742 101 K HN 0.279 nan 8.250 nan 0.000 0.458 102 K N 0.807 121.132 120.400 -0.125 0.000 2.400 102 K HA 0.070 4.389 4.320 -0.002 0.000 0.194 102 K C -0.107 176.420 176.600 -0.122 0.000 1.033 102 K CA -0.062 56.162 56.287 -0.104 0.000 1.021 102 K CB -0.022 32.438 32.500 -0.067 0.000 0.808 102 K HN 0.260 nan 8.250 nan 0.000 0.505 103 N N 1.288 119.903 118.700 -0.143 0.000 2.416 103 N HA -0.062 4.677 4.740 -0.002 0.000 0.246 103 N C 0.938 176.343 175.510 -0.174 0.000 1.260 103 N CA -0.013 52.954 53.050 -0.138 0.000 0.897 103 N CB 0.629 39.039 38.487 -0.128 0.000 1.110 103 N HN -0.143 nan 8.380 nan 0.000 0.439 104 K N 0.320 120.635 120.400 -0.141 0.000 2.228 104 K HA 0.092 4.410 4.320 -0.002 0.000 0.202 104 K C -0.420 176.105 176.600 -0.125 0.000 1.051 104 K CA 0.821 57.036 56.287 -0.120 0.000 0.960 104 K CB 0.231 32.682 32.500 -0.081 0.000 0.743 104 K HN 0.452 nan 8.250 nan 0.000 0.458 105 S N -0.270 115.271 115.700 -0.265 0.000 2.572 105 S HA 0.385 4.854 4.470 -0.002 0.000 0.274 105 S C -1.335 172.979 174.600 -0.477 0.000 1.150 105 S CA -0.754 57.163 58.200 -0.472 0.000 0.944 105 S CB 2.610 65.400 63.200 -0.684 0.000 1.071 105 S HN -0.116 nan 8.310 nan 0.000 0.479 106 V N 3.000 122.686 119.914 -0.379 0.000 2.483 106 V HA 0.519 4.638 4.120 -0.002 0.000 0.297 106 V C -0.205 175.841 176.094 -0.081 0.000 1.027 106 V CA -0.463 61.755 62.300 -0.135 0.000 0.855 106 V CB 1.977 33.759 31.823 -0.069 0.000 0.995 106 V HN 0.899 nan 8.190 nan 0.000 0.424 107 T N 4.489 119.098 114.554 0.093 0.000 2.829 107 T HA 0.581 4.930 4.350 -0.002 0.000 0.282 107 T C -0.267 174.428 174.700 -0.009 0.000 0.990 107 T CA -0.353 61.774 62.100 0.045 0.000 1.028 107 T CB 1.660 70.600 68.868 0.120 0.000 0.951 107 T HN 0.352 nan 8.240 nan 0.000 0.460 108 V N 4.889 124.772 119.914 -0.051 0.000 2.370 108 V HA 0.485 4.604 4.120 -0.002 0.000 0.283 108 V C -0.354 175.692 176.094 -0.079 0.000 1.023 108 V CA -0.771 61.441 62.300 -0.147 0.000 0.857 108 V CB 1.042 32.836 31.823 -0.048 0.000 0.985 108 V HN 0.692 nan 8.190 nan 0.000 0.443 109 L N 3.446 124.582 121.223 -0.145 0.000 2.333 109 L HA 0.506 4.845 4.340 -0.002 0.000 0.280 109 L C -0.220 176.588 176.870 -0.103 0.000 1.004 109 L CA -0.634 54.150 54.840 -0.094 0.000 0.820 109 L CB 1.924 43.928 42.059 -0.091 0.000 1.247 109 L HN 0.528 nan 8.230 nan 0.000 0.416 110 D N 2.532 122.886 120.400 -0.077 0.000 2.367 110 D HA 0.025 4.664 4.640 -0.002 0.000 0.255 110 D C 0.319 176.562 176.300 -0.096 0.000 1.300 110 D CA 0.399 54.353 54.000 -0.076 0.000 0.959 110 D CB 1.355 42.116 40.800 -0.066 0.000 1.064 110 D HN 0.205 nan 8.370 nan 0.000 0.509 111 V N 3.864 123.701 119.914 -0.129 0.000 3.621 111 V HA 0.210 4.329 4.120 -0.002 0.000 0.285 111 V C 1.951 177.833 176.094 -0.353 0.000 1.346 111 V CA 0.755 62.941 62.300 -0.189 0.000 1.104 111 V CB 0.299 32.024 31.823 -0.163 0.000 0.913 111 V HN 0.690 nan 8.190 nan 0.000 0.432 112 G N -0.305 108.313 108.800 -0.304 0.000 2.535 112 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 112 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 112 G C 0.949 175.622 174.900 -0.380 0.000 1.122 112 G CA 0.885 45.729 45.100 -0.427 0.000 0.769 112 G HN 0.549 nan 8.290 nan 0.000 0.549 113 D N 0.462 120.737 120.400 -0.208 0.000 2.312 113 D HA 0.123 4.762 4.640 -0.002 0.000 0.211 113 D C 2.638 178.928 176.300 -0.017 0.000 0.964 113 D CA 0.798 54.789 54.000 -0.015 0.000 0.877 113 D CB -0.041 40.792 40.800 0.055 0.000 0.924 113 D HN 0.286 nan 8.370 nan 0.000 0.515 114 A N 0.182 122.784 122.820 -0.363 0.000 1.908 114 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 114 A C 1.468 178.778 177.584 -0.455 0.000 1.181 114 A CA 1.150 52.886 52.037 -0.503 0.000 0.627 114 A CB -1.009 17.433 19.000 -0.930 0.000 0.818 114 A HN 0.276 nan 8.150 nan 0.000 0.445 115 Y N -0.221 119.890 120.300 -0.316 0.000 2.483 115 Y HA -0.133 4.416 4.550 -0.002 0.000 0.291 115 Y C 1.961 177.898 175.900 0.061 0.000 1.143 115 Y CA 0.327 58.322 58.100 -0.175 0.000 1.289 115 Y CB -1.344 37.068 38.460 -0.080 0.000 0.983 115 Y HN 0.609 nan 8.280 nan 0.000 0.556 116 F N 0.297 120.338 119.950 0.151 0.000 2.456 116 F HA -0.016 4.510 4.527 -0.002 0.000 0.298 116 F C 2.136 178.036 175.800 0.166 0.000 1.104 116 F CA 0.688 58.792 58.000 0.173 0.000 1.435 116 F CB -0.895 38.187 39.000 0.136 0.000 1.078 116 F HN -0.010 nan 8.300 nan 0.000 0.546 117 S N 0.288 115.686 115.700 -0.503 0.000 2.406 117 S HA 0.039 4.508 4.470 -0.002 0.000 0.228 117 S C 0.686 175.289 174.600 0.004 0.000 1.020 117 S CA 0.443 58.430 58.200 -0.356 0.000 0.965 117 S CB -1.119 61.902 63.200 -0.298 0.000 0.798 117 S HN 0.088 nan 8.310 nan 0.000 0.488 118 V N 4.550 124.546 119.914 0.137 0.000 2.432 118 V HA 0.374 4.493 4.120 -0.002 0.000 0.271 118 V C -2.395 173.809 176.094 0.183 0.000 1.046 118 V CA -2.030 60.388 62.300 0.197 0.000 0.945 118 V CB 0.668 32.676 31.823 0.308 0.000 0.992 118 V HN 0.240 nan 8.190 nan 0.000 0.471 119 P HA 0.184 nan 4.420 nan 0.000 0.272 119 P C -0.412 176.975 177.300 0.145 0.000 1.223 119 P CA -0.279 62.910 63.100 0.148 0.000 0.784 119 P CB 0.727 32.497 31.700 0.116 0.000 0.923 120 L N 2.149 123.459 121.223 0.146 0.000 2.343 120 L HA 0.292 4.630 4.340 -0.002 0.000 0.275 120 L C 0.397 177.326 176.870 0.099 0.000 1.056 120 L CA -0.768 54.145 54.840 0.122 0.000 0.804 120 L CB 1.146 43.285 42.059 0.133 0.000 1.203 120 L HN 0.361 nan 8.230 nan 0.000 0.440 121 D N 3.114 123.557 120.400 0.072 0.000 2.520 121 D HA -0.107 4.532 4.640 -0.002 0.000 0.243 121 D C 1.198 177.559 176.300 0.102 0.000 1.160 121 D CA 0.446 54.492 54.000 0.077 0.000 0.877 121 D CB 0.865 41.695 40.800 0.050 0.000 1.150 121 D HN 0.462 nan 8.370 nan 0.000 0.494 122 E N 3.086 123.332 120.200 0.077 0.000 2.086 122 E HA -0.241 4.108 4.350 -0.002 0.000 0.205 122 E C 1.040 177.664 176.600 0.040 0.000 1.027 122 E CA 1.583 58.017 56.400 0.056 0.000 0.830 122 E CB -0.035 29.691 29.700 0.043 0.000 0.751 122 E HN 0.635 nan 8.360 nan 0.000 0.456 123 D N -0.656 119.776 120.400 0.053 0.000 2.310 123 D HA -0.094 4.545 4.640 -0.002 0.000 0.212 123 D C 1.477 177.774 176.300 -0.006 0.000 0.965 123 D CA 0.456 54.470 54.000 0.023 0.000 0.879 123 D CB -0.261 40.576 40.800 0.061 0.000 0.921 123 D HN 0.134 nan 8.370 nan 0.000 0.510 124 F N 0.985 120.883 119.950 -0.087 0.000 2.656 124 F HA 0.138 4.664 4.527 -0.002 0.000 0.291 124 F C 1.958 177.649 175.800 -0.182 0.000 1.122 124 F CA 0.072 58.022 58.000 -0.083 0.000 1.427 124 F CB 0.279 39.240 39.000 -0.065 0.000 1.125 124 F HN -0.266 nan 8.300 nan 0.000 0.583 125 R N 1.128 121.626 120.500 -0.004 0.000 2.185 125 R HA -0.229 4.110 4.340 -0.002 0.000 0.247 125 R C 2.081 178.290 176.300 -0.152 0.000 1.159 125 R CA 1.903 57.991 56.100 -0.021 0.000 0.988 125 R CB -0.647 29.670 30.300 0.029 0.000 0.871 125 R HN 0.431 nan 8.270 nan 0.000 0.458 126 K N -0.348 119.847 120.400 -0.341 0.000 2.211 126 K HA -0.130 4.188 4.320 -0.002 0.000 0.203 126 K C 1.118 177.499 176.600 -0.366 0.000 1.050 126 K CA 1.314 57.404 56.287 -0.328 0.000 0.945 126 K CB -0.208 32.089 32.500 -0.338 0.000 0.732 126 K HN 0.190 nan 8.250 nan 0.000 0.451 127 Y N 2.643 122.638 120.300 -0.508 0.000 2.561 127 Y HA -0.043 4.506 4.550 -0.002 0.000 0.291 127 Y C 2.125 177.848 175.900 -0.295 0.000 1.141 127 Y CA 1.088 58.784 58.100 -0.673 0.000 1.303 127 Y CB -0.391 37.394 38.460 -1.127 0.000 1.015 127 Y HN 0.275 nan 8.280 nan 0.000 0.547 128 T N -2.179 112.367 114.554 -0.013 0.000 3.235 128 T HA 0.500 4.849 4.350 -0.002 0.000 0.251 128 T C 0.739 175.673 174.700 0.391 0.000 1.060 128 T CA -0.099 62.172 62.100 0.286 0.000 0.949 128 T CB -0.722 68.321 68.868 0.291 0.000 1.020 128 T HN 0.196 nan 8.240 nan 0.000 0.564 129 A N 1.822 124.767 122.820 0.207 0.000 2.520 129 A HA 0.557 4.875 4.320 -0.002 0.000 0.245 129 A C -0.050 177.650 177.584 0.194 0.000 1.072 129 A CA -0.521 51.584 52.037 0.112 0.000 0.761 129 A CB -0.510 18.533 19.000 0.072 0.000 1.004 129 A HN 0.791 nan 8.150 nan 0.000 0.499 130 F N -0.328 119.680 119.950 0.097 0.000 2.650 130 F HA 0.869 5.395 4.527 -0.002 0.000 0.320 130 F C -0.297 175.520 175.800 0.027 0.000 1.091 130 F CA -0.829 57.192 58.000 0.035 0.000 0.962 130 F CB 1.521 40.528 39.000 0.012 0.000 1.363 130 F HN 0.350 nan 8.300 nan 0.000 0.482 131 T N 2.024 116.720 114.554 0.236 0.000 2.886 131 T HA 0.591 4.940 4.350 -0.002 0.000 0.292 131 T C -0.779 174.005 174.700 0.139 0.000 1.012 131 T CA -0.440 61.714 62.100 0.090 0.000 0.982 131 T CB 1.744 70.609 68.868 -0.006 0.000 1.018 131 T HN 0.589 nan 8.240 nan 0.000 0.451 132 I N 5.023 125.657 120.570 0.107 0.000 2.307 132 I HA 0.338 4.507 4.170 -0.002 0.000 0.289 132 I C -2.101 174.016 176.117 -0.001 0.000 1.021 132 I CA -2.185 59.154 61.300 0.065 0.000 1.224 132 I CB 1.343 39.403 38.000 0.101 0.000 1.376 132 I HN 0.342 nan 8.210 nan 0.000 0.470 133 P HA 0.280 nan 4.420 nan 0.000 0.280 133 P C -0.812 176.466 177.300 -0.036 0.000 1.272 133 P CA -0.576 62.505 63.100 -0.032 0.000 0.819 133 P CB 1.254 32.936 31.700 -0.030 0.000 1.122 134 S N -0.336 115.341 115.700 -0.038 0.000 2.593 134 S HA 0.530 4.999 4.470 -0.002 0.000 0.297 134 S C 0.332 174.910 174.600 -0.036 0.000 1.112 134 S CA -0.903 57.274 58.200 -0.039 0.000 1.043 134 S CB 0.141 63.318 63.200 -0.039 0.000 1.054 134 S HN 0.273 nan 8.310 nan 0.000 0.516 135 I N 2.577 123.125 120.570 -0.037 0.000 2.752 135 I HA 0.012 4.181 4.170 -0.002 0.000 0.289 135 I C 1.203 177.303 176.117 -0.028 0.000 1.197 135 I CA 0.524 61.804 61.300 -0.034 0.000 1.432 135 I CB -0.416 37.563 38.000 -0.036 0.000 1.359 135 I HN 0.994 nan 8.210 nan 0.000 0.571 136 N N 5.209 123.895 118.700 -0.024 0.000 2.693 136 N HA -0.289 4.450 4.740 -0.002 0.000 0.249 136 N C 0.032 175.528 175.510 -0.023 0.000 1.119 136 N CA 1.132 54.169 53.050 -0.021 0.000 0.717 136 N CB -0.966 37.510 38.487 -0.019 0.000 1.071 136 N HN 0.804 nan 8.380 nan 0.000 0.555 137 N N -1.133 117.551 118.700 -0.027 0.000 2.710 137 N HA -0.255 4.484 4.740 -0.002 0.000 0.249 137 N C 0.846 176.338 175.510 -0.031 0.000 1.059 137 N CA 1.355 54.387 53.050 -0.030 0.000 0.720 137 N CB -1.008 37.461 38.487 -0.029 0.000 0.983 137 N HN 0.897 nan 8.380 nan 0.000 0.544 138 E N -0.972 119.210 120.200 -0.030 0.000 2.107 138 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 138 E C 0.874 177.454 176.600 -0.033 0.000 0.982 138 E CA 1.134 57.516 56.400 -0.029 0.000 0.809 138 E CB -0.003 29.681 29.700 -0.027 0.000 0.756 138 E HN 0.469 nan 8.360 nan 0.000 0.459 139 T N -0.677 113.855 114.554 -0.037 0.000 2.908 139 T HA 0.495 4.844 4.350 -0.002 0.000 0.290 139 T C -2.822 171.849 174.700 -0.049 0.000 1.034 139 T CA -2.513 59.562 62.100 -0.043 0.000 1.010 139 T CB 1.824 70.666 68.868 -0.044 0.000 1.068 139 T HN -0.242 nan 8.240 nan 0.000 0.481 140 P HA 0.269 nan 4.420 nan 0.000 0.266 140 P C 0.580 177.835 177.300 -0.075 0.000 1.193 140 P CA 0.056 63.117 63.100 -0.066 0.000 0.770 140 P CB 0.048 31.704 31.700 -0.073 0.000 0.836 141 G N 2.156 110.909 108.800 -0.078 0.000 2.441 141 G HA2 0.254 4.213 3.960 -0.002 0.000 0.243 141 G HA3 0.254 4.213 3.960 -0.002 0.000 0.243 141 G C -0.160 174.666 174.900 -0.123 0.000 1.281 141 G CA -0.572 44.478 45.100 -0.083 0.000 0.854 141 G HN 0.439 nan 8.290 nan 0.000 0.560 142 I N 2.543 123.034 120.570 -0.132 0.000 2.379 142 I HA 0.188 4.357 4.170 -0.002 0.000 0.290 142 I C 0.531 176.439 176.117 -0.348 0.000 1.063 142 I CA -0.240 60.914 61.300 -0.243 0.000 1.351 142 I CB 0.475 38.359 38.000 -0.193 0.000 1.410 142 I HN 0.188 nan 8.210 nan 0.000 0.505 143 R N 6.082 126.302 120.500 -0.468 0.000 2.407 143 R HA 0.597 4.936 4.340 -0.002 0.000 0.303 143 R C -1.296 174.593 176.300 -0.685 0.000 0.981 143 R CA -0.783 55.047 56.100 -0.449 0.000 0.905 143 R CB 1.873 32.000 30.300 -0.288 0.000 1.099 143 R HN 0.402 nan 8.270 nan 0.000 0.459 144 Y N -0.042 119.926 120.300 -0.553 0.000 2.615 144 Y HA 0.275 4.824 4.550 -0.002 0.000 0.341 144 Y C -0.151 175.373 175.900 -0.626 0.000 1.089 144 Y CA -0.877 56.827 58.100 -0.659 0.000 1.049 144 Y CB 2.157 40.016 38.460 -1.002 0.000 1.296 144 Y HN 0.480 nan 8.280 nan 0.000 0.470 145 Q N -0.057 119.650 119.800 -0.155 0.000 2.377 145 Q HA 0.507 4.846 4.340 -0.002 0.000 0.279 145 Q C -2.194 173.850 176.000 0.073 0.000 1.049 145 Q CA -1.056 54.739 55.803 -0.012 0.000 0.825 145 Q CB 2.037 30.775 28.738 0.000 0.000 1.401 145 Q HN 0.609 nan 8.270 nan 0.000 0.404 146 Y N 1.638 122.031 120.300 0.156 0.000 2.359 146 Y HA 0.160 4.709 4.550 -0.002 0.000 0.330 146 Y C 0.609 176.575 175.900 0.110 0.000 1.143 146 Y CA 0.620 58.823 58.100 0.171 0.000 1.318 146 Y CB 1.143 39.732 38.460 0.216 0.000 1.234 146 Y HN 0.793 nan 8.280 nan 0.000 0.522 147 N N 0.447 119.283 118.700 0.227 0.000 2.322 147 N HA 0.100 4.839 4.740 -0.002 0.000 0.181 147 N C -0.632 175.008 175.510 0.217 0.000 1.088 147 N CA 0.110 53.266 53.050 0.176 0.000 0.885 147 N CB 0.647 39.206 38.487 0.119 0.000 1.013 147 N HN 0.343 nan 8.380 nan 0.000 0.472 148 V N -1.816 118.287 119.914 0.315 0.000 3.166 148 V HA 0.467 4.586 4.120 -0.002 0.000 0.317 148 V C 0.041 176.326 176.094 0.317 0.000 1.136 148 V CA -1.356 61.131 62.300 0.311 0.000 1.035 148 V CB 1.220 33.254 31.823 0.353 0.000 1.110 148 V HN -0.077 nan 8.190 nan 0.000 0.450 149 L N 3.199 124.579 121.223 0.260 0.000 2.534 149 L HA 0.291 4.630 4.340 -0.002 0.000 0.271 149 L C -2.067 174.897 176.870 0.156 0.000 1.178 149 L CA -0.962 53.997 54.840 0.198 0.000 0.907 149 L CB 0.400 42.551 42.059 0.152 0.000 1.164 149 L HN 0.561 nan 8.230 nan 0.000 0.482 150 P HA 0.191 nan 4.420 nan 0.000 0.284 150 P C -1.106 176.198 177.300 0.007 0.000 1.258 150 P CA -0.769 62.089 63.100 -0.403 0.000 0.824 150 P CB 0.909 32.027 31.700 -0.970 0.000 1.038 151 Q N 0.222 120.104 119.800 0.137 0.000 2.352 151 Q HA 0.396 4.735 4.340 -0.002 0.000 0.260 151 Q C 1.250 177.440 176.000 0.318 0.000 0.976 151 Q CA 1.095 57.060 55.803 0.269 0.000 0.881 151 Q CB 0.015 28.893 28.738 0.233 0.000 1.235 151 Q HN 0.865 nan 8.270 nan 0.000 0.419 152 G N 1.734 110.715 108.800 0.301 0.000 2.199 152 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 152 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 152 G C -0.636 174.470 174.900 0.343 0.000 0.982 152 G CA 0.035 45.352 45.100 0.362 0.000 0.632 152 G HN 0.659 nan 8.290 nan 0.000 0.529 153 W N 2.324 123.548 121.300 -0.126 0.000 2.316 153 W HA 0.713 5.372 4.660 -0.002 0.000 0.311 153 W C 1.078 177.369 176.519 -0.379 0.000 1.217 153 W CA -0.848 56.220 57.345 -0.462 0.000 1.199 153 W CB 0.718 29.668 29.460 -0.850 0.000 1.202 153 W HN 0.006 nan 8.180 nan 0.000 0.528 154 K N 3.079 122.919 120.400 -0.934 0.000 2.283 154 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 154 K C 2.048 177.962 176.600 -1.144 0.000 1.048 154 K CA 1.168 56.783 56.287 -1.120 0.000 0.948 154 K CB -0.133 31.308 32.500 -1.767 0.000 0.742 154 K HN 0.775 nan 8.250 nan 0.000 0.458 155 G N 0.534 108.109 108.800 -2.042 0.000 2.443 155 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.219 155 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.219 155 G C 1.444 175.643 174.900 -1.168 0.000 1.131 155 G CA 0.535 44.554 45.100 -1.800 0.000 0.775 155 G HN 0.148 nan 8.290 nan 0.000 0.547 156 S N 1.562 116.595 115.700 -1.111 0.000 2.351 156 S HA -0.090 4.379 4.470 -0.002 0.000 0.220 156 S C 0.273 174.423 174.600 -0.749 0.000 1.035 156 S CA 1.655 59.396 58.200 -0.764 0.000 1.031 156 S CB -0.794 61.850 63.200 -0.928 0.000 0.928 156 S HN 0.400 nan 8.310 nan 0.000 0.433 157 P HA 0.051 nan 4.420 nan 0.000 0.221 157 P C 1.154 178.405 177.300 -0.081 0.000 1.150 157 P CA 1.239 64.231 63.100 -0.180 0.000 0.800 157 P CB -0.098 31.542 31.700 -0.099 0.000 0.787 158 A N 0.160 122.875 122.820 -0.174 0.000 1.898 158 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 158 A C 2.321 179.855 177.584 -0.084 0.000 1.181 158 A CA 1.277 53.237 52.037 -0.129 0.000 0.620 158 A CB -1.487 17.405 19.000 -0.179 0.000 0.819 158 A HN 0.116 nan 8.150 nan 0.000 0.442 159 I N -2.357 118.195 120.570 -0.030 0.000 2.286 159 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 159 I C 2.190 178.357 176.117 0.083 0.000 1.104 159 I CA 1.145 62.480 61.300 0.058 0.000 1.397 159 I CB -0.202 37.874 38.000 0.127 0.000 1.072 159 I HN 0.368 nan 8.210 nan 0.000 0.417 160 F N 1.276 121.205 119.950 -0.035 0.000 2.604 160 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 160 F C 2.471 178.286 175.800 0.025 0.000 1.131 160 F CA 0.994 59.023 58.000 0.048 0.000 1.457 160 F CB -0.295 38.828 39.000 0.206 0.000 1.095 160 F HN 0.064 nan 8.300 nan 0.000 0.574 161 Q N -0.000 119.833 119.800 0.056 0.000 2.133 161 Q HA -0.289 4.050 4.340 -0.002 0.000 0.208 161 Q C 2.418 178.360 176.000 -0.096 0.000 0.991 161 Q CA 2.535 58.338 55.803 0.000 0.000 0.867 161 Q CB -0.198 28.533 28.738 -0.012 0.000 0.911 161 Q HN 0.531 nan 8.270 nan 0.000 0.417 162 S N -1.045 114.572 115.700 -0.139 0.000 2.387 162 S HA -0.067 4.402 4.470 -0.002 0.000 0.226 162 S C 2.025 176.476 174.600 -0.247 0.000 1.026 162 S CA 1.220 59.328 58.200 -0.153 0.000 0.972 162 S CB -0.182 62.949 63.200 -0.115 0.000 0.814 162 S HN 0.268 nan 8.310 nan 0.000 0.477 163 S N 1.645 117.077 115.700 -0.447 0.000 2.383 163 S HA 0.048 4.517 4.470 -0.002 0.000 0.227 163 S C 1.800 176.052 174.600 -0.580 0.000 1.026 163 S CA 1.372 59.188 58.200 -0.640 0.000 0.981 163 S CB -0.475 61.993 63.200 -1.219 0.000 0.818 163 S HN 0.493 nan 8.310 nan 0.000 0.472 164 M N 2.195 121.518 119.600 -0.462 0.000 2.132 164 M HA -0.060 4.419 4.480 -0.002 0.000 0.263 164 M C 1.977 178.178 176.300 -0.165 0.000 1.065 164 M CA 1.625 56.836 55.300 -0.149 0.000 1.122 164 M CB -1.377 31.281 32.600 0.096 0.000 1.365 164 M HN 0.170 nan 8.290 nan 0.000 0.411 165 T N 0.299 114.769 114.554 -0.141 0.000 2.720 165 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 165 T C 1.805 176.427 174.700 -0.130 0.000 1.037 165 T CA 1.826 63.865 62.100 -0.102 0.000 1.144 165 T CB -0.261 68.563 68.868 -0.073 0.000 0.864 165 T HN 0.422 nan 8.240 nan 0.000 0.444 166 K N 0.735 121.030 120.400 -0.174 0.000 1.978 166 K HA -0.075 4.244 4.320 -0.002 0.000 0.214 166 K C 2.217 178.644 176.600 -0.288 0.000 1.049 166 K CA 1.514 57.697 56.287 -0.174 0.000 0.939 166 K CB -0.423 31.979 32.500 -0.163 0.000 0.721 166 K HN 0.265 nan 8.250 nan 0.000 0.441 167 I N 1.030 121.274 120.570 -0.543 0.000 2.185 167 I HA -0.338 3.831 4.170 -0.002 0.000 0.246 167 I C 2.020 177.884 176.117 -0.421 0.000 1.088 167 I CA 1.447 62.223 61.300 -0.872 0.000 1.347 167 I CB -0.265 37.187 38.000 -0.913 0.000 1.041 167 I HN 0.246 nan 8.210 nan 0.000 0.415 168 L N -0.212 120.862 121.223 -0.247 0.000 2.509 168 L HA -0.034 4.305 4.340 -0.002 0.000 0.222 168 L C 2.458 179.301 176.870 -0.045 0.000 1.123 168 L CA 0.106 54.869 54.840 -0.128 0.000 0.856 168 L CB -0.502 41.508 42.059 -0.081 0.000 0.985 168 L HN 0.233 nan 8.230 nan 0.000 0.456 169 E N 1.649 121.815 120.200 -0.056 0.000 2.048 169 E HA -0.230 4.119 4.350 -0.002 0.000 0.202 169 E C -0.464 176.147 176.600 0.018 0.000 1.021 169 E CA 2.129 58.522 56.400 -0.013 0.000 0.825 169 E CB -1.016 28.676 29.700 -0.012 0.000 0.756 169 E HN 0.302 nan 8.360 nan 0.000 0.454 170 P HA -0.085 nan 4.420 nan 0.000 0.217 170 P C 1.490 178.818 177.300 0.046 0.000 1.151 170 P CA 0.938 64.091 63.100 0.088 0.000 0.828 170 P CB -0.355 31.466 31.700 0.201 0.000 0.788 171 F N 0.777 120.605 119.950 -0.204 0.000 2.134 171 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 171 F C 2.263 177.973 175.800 -0.150 0.000 1.097 171 F CA 1.450 59.261 58.000 -0.315 0.000 1.264 171 F CB -0.222 38.402 39.000 -0.626 0.000 1.001 171 F HN -0.292 nan 8.300 nan 0.000 0.479 172 R N 0.194 120.707 120.500 0.020 0.000 2.081 172 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 172 R C 2.393 178.642 176.300 -0.085 0.000 1.131 172 R CA 1.417 57.504 56.100 -0.022 0.000 0.960 172 R CB -0.416 29.900 30.300 0.027 0.000 0.856 172 R HN 0.244 nan 8.270 nan 0.000 0.436 173 K N 0.985 121.347 120.400 -0.062 0.000 2.057 173 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 173 K C 1.888 178.433 176.600 -0.092 0.000 1.049 173 K CA 1.593 57.847 56.287 -0.055 0.000 0.931 173 K CB 0.102 32.590 32.500 -0.020 0.000 0.714 173 K HN 0.215 nan 8.250 nan 0.000 0.440 174 Q N -0.239 119.472 119.800 -0.149 0.000 2.311 174 Q HA -0.042 4.297 4.340 -0.002 0.000 0.203 174 Q C -0.349 175.502 176.000 -0.250 0.000 0.954 174 Q CA 0.830 56.526 55.803 -0.178 0.000 0.885 174 Q CB 0.296 28.930 28.738 -0.174 0.000 0.963 174 Q HN 0.261 nan 8.270 nan 0.000 0.471 175 N N -0.225 118.273 118.700 -0.337 0.000 2.790 175 N HA 0.142 4.881 4.740 -0.002 0.000 0.256 175 N C -2.432 172.977 175.510 -0.168 0.000 1.409 175 N CA -1.004 51.868 53.050 -0.296 0.000 0.799 175 N CB 1.448 39.642 38.487 -0.489 0.000 1.170 175 N HN -0.096 nan 8.380 nan 0.000 0.507 176 P HA -0.080 nan 4.420 nan 0.000 0.220 176 P C 0.079 177.356 177.300 -0.038 0.000 1.148 176 P CA 1.068 64.132 63.100 -0.059 0.000 0.803 176 P CB 0.311 31.984 31.700 -0.046 0.000 0.782 177 D N -0.947 119.430 120.400 -0.040 0.000 2.319 177 D HA 0.099 4.738 4.640 -0.002 0.000 0.230 177 D C 0.539 176.839 176.300 0.000 0.000 1.094 177 D CA 0.300 54.289 54.000 -0.019 0.000 0.856 177 D CB -0.048 40.741 40.800 -0.018 0.000 0.915 177 D HN 0.260 nan 8.370 nan 0.000 0.517 178 I N 1.263 121.836 120.570 0.006 0.000 2.321 178 I HA 0.111 4.279 4.170 -0.002 0.000 0.291 178 I C -0.136 176.027 176.117 0.076 0.000 0.998 178 I CA -0.746 60.592 61.300 0.062 0.000 1.227 178 I CB 2.091 40.155 38.000 0.106 0.000 1.368 178 I HN -0.370 nan 8.210 nan 0.000 0.466 179 V N 8.095 128.055 119.914 0.077 0.000 2.432 179 V HA 0.323 4.442 4.120 -0.002 0.000 0.271 179 V C 0.202 176.367 176.094 0.120 0.000 1.046 179 V CA -0.153 62.189 62.300 0.069 0.000 0.945 179 V CB 1.113 32.951 31.823 0.024 0.000 0.992 179 V HN 0.460 nan 8.190 nan 0.000 0.471 180 I N 5.894 126.542 120.570 0.130 0.000 2.410 180 I HA 0.376 4.545 4.170 -0.002 0.000 0.286 180 I C -1.172 175.079 176.117 0.224 0.000 1.009 180 I CA -0.657 60.739 61.300 0.160 0.000 1.111 180 I CB 1.487 39.556 38.000 0.116 0.000 1.262 180 I HN 0.584 nan 8.210 nan 0.000 0.443 181 Y N 6.545 126.925 120.300 0.133 0.000 2.364 181 Y HA 0.407 4.956 4.550 -0.002 0.000 0.340 181 Y C -0.561 175.506 175.900 0.278 0.000 0.975 181 Y CA -0.838 57.356 58.100 0.156 0.000 1.089 181 Y CB 1.538 40.054 38.460 0.092 0.000 1.192 181 Y HN 0.512 nan 8.280 nan 0.000 0.454 182 Q N 5.383 125.023 119.800 -0.267 0.000 2.325 182 Q HA 0.188 4.527 4.340 -0.002 0.000 0.262 182 Q C -1.005 174.673 176.000 -0.538 0.000 0.968 182 Q CA -0.381 55.285 55.803 -0.229 0.000 0.877 182 Q CB 1.025 29.740 28.738 -0.038 0.000 1.253 182 Q HN 0.950 nan 8.270 nan 0.000 0.448 183 Y N 4.402 124.499 120.300 -0.339 0.000 2.331 183 Y HA 0.199 4.748 4.550 -0.002 0.000 0.282 183 Y C 0.697 176.589 175.900 -0.013 0.000 1.140 183 Y CA 0.891 58.863 58.100 -0.213 0.000 1.198 183 Y CB 0.522 38.991 38.460 0.016 0.000 1.159 183 Y HN 0.735 nan 8.280 nan 0.000 0.512 184 M N -1.230 118.404 119.600 0.057 0.000 2.784 184 M HA 0.192 4.671 4.480 -0.002 0.000 0.189 184 M C 0.324 176.738 176.300 0.190 0.000 1.961 184 M CA 0.338 55.631 55.300 -0.011 0.000 1.722 184 M CB 0.317 32.979 32.600 0.102 0.000 1.182 184 M HN -0.121 nan 8.290 nan 0.000 0.783 185 D N 1.134 121.687 120.400 0.254 0.000 2.349 185 D HA 0.104 4.743 4.640 -0.002 0.000 0.224 185 D C -0.845 175.499 176.300 0.073 0.000 1.029 185 D CA 0.572 54.676 54.000 0.174 0.000 0.879 185 D CB 0.011 40.901 40.800 0.149 0.000 0.906 185 D HN 0.270 nan 8.370 nan 0.000 0.528 186 D N 0.399 120.888 120.400 0.148 0.000 2.350 186 D HA 0.298 4.937 4.640 -0.002 0.000 0.245 186 D C -0.492 175.802 176.300 -0.011 0.000 1.036 186 D CA -0.615 53.400 54.000 0.026 0.000 0.848 186 D CB 2.524 43.337 40.800 0.022 0.000 1.307 186 D HN -0.129 nan 8.370 nan 0.000 0.469 187 L N 2.206 123.348 121.223 -0.135 0.000 2.313 187 L HA 0.320 4.659 4.340 -0.002 0.000 0.283 187 L C -1.349 175.427 176.870 -0.157 0.000 1.013 187 L CA -0.606 54.197 54.840 -0.061 0.000 0.816 187 L CB 0.814 42.838 42.059 -0.058 0.000 1.236 187 L HN 0.245 nan 8.230 nan 0.000 0.419 188 Y N 4.252 124.610 120.300 0.097 0.000 2.369 188 Y HA 0.518 5.067 4.550 -0.002 0.000 0.337 188 Y C -0.162 175.810 175.900 0.119 0.000 0.961 188 Y CA -0.752 57.432 58.100 0.141 0.000 1.186 188 Y CB 1.368 39.971 38.460 0.239 0.000 1.139 188 Y HN 0.205 nan 8.280 nan 0.000 0.494 189 V N 3.284 123.302 119.914 0.173 0.000 2.357 189 V HA 0.791 4.910 4.120 -0.002 0.000 0.284 189 V C 0.318 176.532 176.094 0.199 0.000 1.018 189 V CA -0.732 61.658 62.300 0.151 0.000 0.841 189 V CB 1.300 33.162 31.823 0.065 0.000 0.991 189 V HN 0.887 nan 8.190 nan 0.000 0.437 190 G N 2.881 111.785 108.800 0.175 0.000 2.566 190 G HA2 0.727 4.686 3.960 -0.002 0.000 0.311 190 G HA3 0.727 4.686 3.960 -0.002 0.000 0.311 190 G C -0.608 174.361 174.900 0.115 0.000 1.322 190 G CA -0.314 44.857 45.100 0.119 0.000 0.969 190 G HN 0.905 nan 8.290 nan 0.000 0.490 191 S N 0.105 115.853 115.700 0.081 0.000 2.627 191 S HA 0.546 5.015 4.470 -0.002 0.000 0.283 191 S C -0.748 173.841 174.600 -0.018 0.000 1.127 191 S CA -0.814 57.438 58.200 0.087 0.000 0.863 191 S CB 2.546 65.904 63.200 0.263 0.000 1.121 191 S HN 0.293 nan 8.310 nan 0.000 0.479 192 D N 0.825 121.224 120.400 -0.002 0.000 2.368 192 D HA 0.324 4.963 4.640 -0.002 0.000 0.218 192 D C 0.603 176.899 176.300 -0.006 0.000 1.112 192 D CA -0.006 53.979 54.000 -0.025 0.000 0.834 192 D CB -0.041 40.745 40.800 -0.023 0.000 0.953 192 D HN 0.427 nan 8.370 nan 0.000 0.505 193 L N 0.471 121.711 121.223 0.028 0.000 2.425 193 L HA 0.065 4.404 4.340 -0.002 0.000 0.225 193 L C 1.216 178.107 176.870 0.034 0.000 1.222 193 L CA -0.072 54.796 54.840 0.046 0.000 0.832 193 L CB 0.362 42.478 42.059 0.094 0.000 1.238 193 L HN -0.057 nan 8.230 nan 0.000 0.533 194 E N 0.291 120.516 120.200 0.043 0.000 2.373 194 E HA -0.012 4.337 4.350 -0.002 0.000 0.263 194 E C 0.754 177.398 176.600 0.074 0.000 1.073 194 E CA -0.352 56.071 56.400 0.038 0.000 0.894 194 E CB 1.326 31.043 29.700 0.029 0.000 1.008 194 E HN 0.454 nan 8.360 nan 0.000 0.420 195 I N 4.113 124.722 120.570 0.065 0.000 2.163 195 I HA -0.177 3.992 4.170 -0.002 0.000 0.243 195 I C 1.895 178.088 176.117 0.126 0.000 1.085 195 I CA 2.436 63.799 61.300 0.106 0.000 1.347 195 I CB -0.699 37.352 38.000 0.085 0.000 1.044 195 I HN 0.719 nan 8.210 nan 0.000 0.408 196 G N -0.728 108.121 108.800 0.082 0.000 2.440 196 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 196 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 196 G C 1.553 176.497 174.900 0.073 0.000 1.154 196 G CA 0.845 45.986 45.100 0.069 0.000 0.767 196 G HN 0.558 nan 8.290 nan 0.000 0.552 197 Q N -0.893 118.955 119.800 0.079 0.000 2.123 197 Q HA -0.065 4.273 4.340 -0.002 0.000 0.199 197 Q C 2.235 178.292 176.000 0.096 0.000 0.966 197 Q CA 1.218 57.065 55.803 0.074 0.000 0.845 197 Q CB -0.182 28.594 28.738 0.063 0.000 0.907 197 Q HN 0.740 nan 8.270 nan 0.000 0.439 198 H N 1.115 120.208 119.070 0.039 0.000 2.293 198 H HA -0.005 4.550 4.556 -0.002 0.000 0.300 198 H C 1.928 177.286 175.328 0.049 0.000 1.082 198 H CA 1.591 57.665 56.048 0.044 0.000 1.308 198 H CB 0.247 30.028 29.762 0.032 0.000 1.375 198 H HN -0.011 nan 8.280 nan 0.000 0.495 199 R N -0.619 119.908 120.500 0.045 0.000 2.152 199 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 199 R C 2.064 178.346 176.300 -0.030 0.000 1.117 199 R CA 1.530 57.624 56.100 -0.011 0.000 0.981 199 R CB -0.201 30.140 30.300 0.068 0.000 0.870 199 R HN 0.410 nan 8.270 nan 0.000 0.451 200 T N 1.057 115.612 114.554 0.002 0.000 2.770 200 T HA -0.040 4.309 4.350 -0.002 0.000 0.263 200 T C 1.705 176.423 174.700 0.029 0.000 1.039 200 T CA 0.786 62.898 62.100 0.020 0.000 1.142 200 T CB 0.049 68.939 68.868 0.036 0.000 0.868 200 T HN 0.069 nan 8.240 nan 0.000 0.435 201 K N 1.013 121.427 120.400 0.023 0.000 2.211 201 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 201 K C 2.125 178.775 176.600 0.082 0.000 1.047 201 K CA 0.708 57.058 56.287 0.106 0.000 0.935 201 K CB -0.438 32.125 32.500 0.105 0.000 0.728 201 K HN 0.322 nan 8.250 nan 0.000 0.452 202 I N 1.064 121.574 120.570 -0.101 0.000 2.163 202 I HA -0.223 3.946 4.170 -0.002 0.000 0.240 202 I C 2.457 178.531 176.117 -0.072 0.000 1.081 202 I CA 1.283 62.498 61.300 -0.142 0.000 1.353 202 I CB -1.190 36.690 38.000 -0.200 0.000 1.054 202 I HN 0.184 nan 8.210 nan 0.000 0.407 203 E N 1.516 121.699 120.200 -0.029 0.000 2.118 203 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 203 E C 2.106 178.727 176.600 0.036 0.000 0.992 203 E CA 1.796 58.197 56.400 0.001 0.000 0.804 203 E CB -0.328 29.379 29.700 0.012 0.000 0.741 203 E HN 0.473 nan 8.360 nan 0.000 0.458 204 E N -0.218 120.034 120.200 0.087 0.000 2.085 204 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 204 E C 2.130 178.874 176.600 0.241 0.000 0.994 204 E CA 1.198 57.713 56.400 0.192 0.000 0.801 204 E CB -0.219 29.661 29.700 0.299 0.000 0.743 204 E HN 0.423 nan 8.360 nan 0.000 0.453 205 L N 0.436 121.656 121.223 -0.005 0.000 2.109 205 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 205 L C 2.452 179.252 176.870 -0.116 0.000 1.086 205 L CA 0.866 55.480 54.840 -0.377 0.000 0.760 205 L CB -0.127 41.423 42.059 -0.848 0.000 0.910 205 L HN 0.131 nan 8.230 nan 0.000 0.437 206 R N -0.657 119.806 120.500 -0.061 0.000 2.152 206 R HA -0.162 4.177 4.340 -0.002 0.000 0.232 206 R C 2.094 178.414 176.300 0.032 0.000 1.117 206 R CA 0.880 56.967 56.100 -0.021 0.000 0.981 206 R CB -0.152 30.135 30.300 -0.021 0.000 0.870 206 R HN 0.484 nan 8.270 nan 0.000 0.451 207 Q N -0.248 119.581 119.800 0.049 0.000 2.123 207 Q HA -0.097 4.241 4.340 -0.002 0.000 0.199 207 Q C 2.010 178.041 176.000 0.052 0.000 0.966 207 Q CA 1.267 57.088 55.803 0.030 0.000 0.845 207 Q CB -0.345 28.387 28.738 -0.010 0.000 0.907 207 Q HN 0.581 nan 8.270 nan 0.000 0.439 208 H N 0.114 119.233 119.070 0.081 0.000 2.290 208 H HA -0.116 4.439 4.556 -0.002 0.000 0.298 208 H C 2.086 177.559 175.328 0.241 0.000 1.087 208 H CA 1.178 57.326 56.048 0.167 0.000 1.291 208 H CB 0.019 29.815 29.762 0.057 0.000 1.369 208 H HN 0.112 nan 8.280 nan 0.000 0.492 209 L N 0.568 121.926 121.223 0.225 0.000 2.042 209 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 209 L C 2.615 179.621 176.870 0.227 0.000 1.076 209 L CA 0.961 55.907 54.840 0.175 0.000 0.749 209 L CB -1.045 41.041 42.059 0.045 0.000 0.893 209 L HN 0.184 nan 8.230 nan 0.000 0.432 210 L N -0.869 120.448 121.223 0.157 0.000 2.191 210 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 210 L C 2.387 179.326 176.870 0.114 0.000 1.103 210 L CA 1.455 56.362 54.840 0.111 0.000 0.769 210 L CB -0.474 41.620 42.059 0.059 0.000 0.908 210 L HN 0.087 nan 8.230 nan 0.000 0.438 211 R N -1.654 118.940 120.500 0.155 0.000 2.280 211 R HA -0.065 4.273 4.340 -0.002 0.000 0.207 211 R C 1.570 177.793 176.300 -0.127 0.000 1.043 211 R CA 0.826 56.918 56.100 -0.014 0.000 1.006 211 R CB -0.362 29.881 30.300 -0.096 0.000 0.885 211 R HN 0.519 nan 8.270 nan 0.000 0.467 212 W N -1.423 119.898 121.300 0.035 0.000 2.975 212 W HA 0.330 4.989 4.660 -0.002 0.000 0.316 212 W C 0.240 176.779 176.519 0.033 0.000 1.131 212 W CA 0.618 57.988 57.345 0.043 0.000 1.624 212 W CB 0.932 30.435 29.460 0.073 0.000 1.038 212 W HN 0.216 nan 8.180 nan 0.000 0.571 213 G N 1.566 110.493 108.800 0.212 0.000 2.337 213 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.134 213 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.134 213 G C -0.706 174.277 174.900 0.138 0.000 1.052 213 G CA -0.488 44.701 45.100 0.149 0.000 0.737 213 G HN 0.045 nan 8.290 nan 0.000 0.485 214 L N -1.190 120.101 121.223 0.113 0.000 2.230 214 L HA 0.987 5.326 4.340 -0.002 0.000 0.255 214 L C 0.408 177.301 176.870 0.038 0.000 1.039 214 L CA -1.183 53.691 54.840 0.056 0.000 0.846 214 L CB 1.829 43.899 42.059 0.019 0.000 1.419 214 L HN 0.134 nan 8.230 nan 0.000 0.435 232 Y N 1.494 121.785 120.300 -0.014 0.000 2.465 232 Y HA 0.575 5.124 4.550 -0.002 0.000 0.331 232 Y C 0.233 176.139 175.900 0.009 0.000 1.102 232 Y CA -0.110 57.989 58.100 -0.002 0.000 1.358 232 Y CB 0.970 39.420 38.460 -0.016 0.000 1.213 232 Y HN 0.520 nan 8.280 nan 0.000 0.525 233 E N 7.226 127.154 120.200 -0.454 0.000 2.241 233 E HA 0.484 4.832 4.350 -0.002 0.000 0.263 233 E C -1.872 174.417 176.600 -0.518 0.000 0.882 233 E CA -0.608 55.564 56.400 -0.379 0.000 0.769 233 E CB 0.920 30.529 29.700 -0.152 0.000 1.185 233 E HN 0.798 nan 8.360 nan 0.000 0.415 234 L N 3.160 124.056 121.223 -0.545 0.000 2.319 234 L HA 0.524 4.863 4.340 -0.002 0.000 0.267 234 L C -0.272 176.139 176.870 -0.764 0.000 1.011 234 L CA -1.011 53.559 54.840 -0.451 0.000 0.818 234 L CB 1.835 43.775 42.059 -0.199 0.000 1.316 234 L HN 0.561 nan 8.230 nan 0.000 0.432 235 H N 0.796 119.688 119.070 -0.296 0.000 2.448 235 H HA 0.198 4.753 4.556 -0.002 0.000 0.237 235 H C -2.152 172.667 175.328 -0.849 0.000 1.391 235 H CA -1.476 54.322 56.048 -0.417 0.000 1.477 235 H CB 1.156 30.780 29.762 -0.230 0.000 1.520 235 H HN 0.334 nan 8.280 nan 0.000 0.502 236 P HA -0.123 nan 4.420 nan 0.000 0.223 236 P C 1.524 178.369 177.300 -0.758 0.000 1.151 236 P CA 0.875 62.982 63.100 -1.655 0.000 0.787 236 P CB 0.396 31.432 31.700 -1.106 0.000 0.788 237 D N 0.446 120.592 120.400 -0.424 0.000 2.219 237 D HA -0.168 4.471 4.640 -0.002 0.000 0.205 237 D C 0.960 177.184 176.300 -0.126 0.000 0.970 237 D CA 1.050 54.929 54.000 -0.202 0.000 0.851 237 D CB -0.493 40.223 40.800 -0.140 0.000 0.943 237 D HN 0.171 nan 8.370 nan 0.000 0.488 238 K N -0.019 120.282 120.400 -0.165 0.000 2.577 238 K HA 0.051 4.370 4.320 -0.002 0.000 0.210 238 K C -0.376 176.322 176.600 0.164 0.000 1.048 238 K CA -0.431 55.846 56.287 -0.018 0.000 1.188 238 K CB 0.134 32.623 32.500 -0.018 0.000 0.910 238 K HN 0.172 nan 8.250 nan 0.000 0.483 239 W N 2.506 123.829 121.300 0.038 0.000 1.828 239 W HA 0.168 4.827 4.660 -0.002 0.000 0.369 239 W C -0.045 176.499 176.519 0.041 0.000 0.764 239 W CA -1.044 56.329 57.345 0.047 0.000 1.660 239 W CB -0.682 28.801 29.460 0.038 0.000 1.843 239 W HN -0.140 nan 8.180 nan 0.000 0.286 240 T N 0.822 115.519 114.554 0.238 0.000 2.868 240 T HA 0.257 4.606 4.350 -0.002 0.000 0.292 240 T C 0.939 175.721 174.700 0.136 0.000 1.028 240 T CA -0.612 61.579 62.100 0.152 0.000 1.059 240 T CB 1.372 70.304 68.868 0.107 0.000 0.991 240 T HN 0.115 nan 8.240 nan 0.000 0.531 241 V N 0.409 120.388 119.914 0.110 0.000 3.484 241 V HA 0.175 4.294 4.120 -0.002 0.000 0.304 241 V C 0.344 176.486 176.094 0.081 0.000 1.116 241 V CA -0.722 61.636 62.300 0.097 0.000 1.187 241 V CB 0.090 31.975 31.823 0.104 0.000 1.062 241 V HN 0.779 nan 8.190 nan 0.000 0.489 242 Q N 2.910 122.754 119.800 0.073 0.000 2.503 242 Q HA 0.473 4.812 4.340 -0.002 0.000 0.227 242 Q C -2.613 173.453 176.000 0.110 0.000 1.109 242 Q CA -1.846 54.003 55.803 0.076 0.000 0.922 242 Q CB 0.573 29.335 28.738 0.041 0.000 1.249 242 Q HN 0.758 nan 8.270 nan 0.000 0.530 243 P HA 0.131 nan 4.420 nan 0.000 0.276 243 P C -0.675 176.671 177.300 0.076 0.000 1.235 243 P CA -0.130 63.000 63.100 0.049 0.000 0.772 243 P CB 0.574 32.283 31.700 0.016 0.000 0.871 244 I N 2.794 123.410 120.570 0.077 0.000 2.577 244 I HA -0.015 4.153 4.170 -0.002 0.000 0.299 244 I C 0.263 176.427 176.117 0.079 0.000 1.157 244 I CA -0.134 61.246 61.300 0.133 0.000 1.418 244 I CB -0.378 37.734 38.000 0.187 0.000 1.467 244 I HN 0.042 nan 8.210 nan 0.000 0.624 245 V N 7.924 127.888 119.914 0.085 0.000 2.446 245 V HA 0.056 4.175 4.120 -0.002 0.000 0.276 245 V C 0.496 176.638 176.094 0.079 0.000 1.030 245 V CA -0.100 62.238 62.300 0.064 0.000 1.033 245 V CB 0.481 32.338 31.823 0.057 0.000 0.993 245 V HN 0.457 nan 8.190 nan 0.000 0.477 246 L N 8.185 129.454 121.223 0.076 0.000 2.326 246 L HA 0.409 4.748 4.340 -0.002 0.000 0.278 246 L C -1.925 175.018 176.870 0.122 0.000 1.092 246 L CA -1.596 53.311 54.840 0.111 0.000 0.810 246 L CB 0.779 42.902 42.059 0.107 0.000 1.153 246 L HN 0.457 nan 8.230 nan 0.000 0.439 247 P HA 0.121 nan 4.420 nan 0.000 0.269 247 P C -1.181 176.186 177.300 0.112 0.000 1.215 247 P CA -0.241 62.893 63.100 0.057 0.000 0.780 247 P CB 0.488 32.156 31.700 -0.053 0.000 0.898 248 E N 1.501 121.708 120.200 0.011 0.000 2.210 248 E HA 0.535 4.884 4.350 -0.002 0.000 0.266 248 E C -0.442 176.077 176.600 -0.135 0.000 0.883 248 E CA -0.808 55.622 56.400 0.050 0.000 0.761 248 E CB 1.854 31.591 29.700 0.062 0.000 1.156 248 E HN 0.191 nan 8.360 nan 0.000 0.412 249 K N 2.085 122.354 120.400 -0.217 0.000 2.568 249 K HA 0.232 4.550 4.320 -0.002 0.000 0.273 249 K C -1.853 174.600 176.600 -0.245 0.000 0.951 249 K CA -0.721 55.322 56.287 -0.407 0.000 0.854 249 K CB 1.918 33.907 32.500 -0.853 0.000 1.424 249 K HN 0.477 nan 8.250 nan 0.000 0.427 250 D N 1.312 121.615 120.400 -0.162 0.000 2.317 250 D HA 0.238 4.876 4.640 -0.002 0.000 0.234 250 D C -0.735 175.545 176.300 -0.032 0.000 1.112 250 D CA 0.164 54.145 54.000 -0.033 0.000 0.840 250 D CB 1.017 41.807 40.800 -0.017 0.000 1.078 250 D HN 0.529 nan 8.370 nan 0.000 0.486 251 S N 0.899 116.656 115.700 0.096 0.000 3.688 251 S HA -0.185 4.284 4.470 -0.002 0.000 0.561 251 S C -0.355 174.318 174.600 0.120 0.000 0.708 251 S CA -0.368 57.910 58.200 0.130 0.000 1.405 251 S CB -1.159 62.077 63.200 0.060 0.000 0.887 251 S HN 0.400 nan 8.310 nan 0.000 0.801 252 W N 1.730 123.032 121.300 0.003 0.000 2.190 252 W HA 0.509 5.168 4.660 -0.002 0.000 0.330 252 W C 1.143 177.665 176.519 0.004 0.000 1.299 252 W CA 0.000 57.348 57.345 0.004 0.000 1.215 252 W CB 0.340 29.803 29.460 0.005 0.000 1.147 252 W HN 0.416 nan 8.180 nan 0.000 0.563 253 T N 1.468 116.144 114.554 0.204 0.000 2.943 253 T HA 0.187 4.536 4.350 -0.002 0.000 0.284 253 T C 1.134 175.920 174.700 0.144 0.000 1.015 253 T CA -0.735 61.443 62.100 0.130 0.000 1.042 253 T CB 1.326 70.233 68.868 0.065 0.000 1.055 253 T HN 0.259 nan 8.240 nan 0.000 0.500 254 V N 3.940 123.912 119.914 0.097 0.000 2.277 254 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 254 V C 2.593 178.739 176.094 0.087 0.000 1.067 254 V CA 2.564 64.913 62.300 0.080 0.000 1.047 254 V CB -0.801 31.053 31.823 0.052 0.000 0.649 254 V HN 0.922 nan 8.190 nan 0.000 0.447 255 N N -0.254 118.491 118.700 0.076 0.000 2.094 255 N HA -0.236 4.503 4.740 -0.002 0.000 0.191 255 N C 1.484 177.054 175.510 0.100 0.000 1.023 255 N CA 1.797 54.890 53.050 0.070 0.000 0.857 255 N CB -0.101 38.414 38.487 0.047 0.000 1.013 255 N HN 0.531 nan 8.380 nan 0.000 0.426 256 D N 0.710 121.190 120.400 0.133 0.000 2.144 256 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 256 D C 1.967 178.453 176.300 0.311 0.000 0.978 256 D CA 0.811 54.925 54.000 0.190 0.000 0.833 256 D CB -0.197 40.702 40.800 0.165 0.000 0.961 256 D HN 0.499 nan 8.370 nan 0.000 0.470 257 I N 0.554 121.296 120.570 0.287 0.000 2.617 257 I HA -0.173 3.996 4.170 -0.002 0.000 0.256 257 I C 2.344 178.529 176.117 0.113 0.000 1.167 257 I CA 0.645 62.057 61.300 0.187 0.000 1.469 257 I CB -0.226 37.818 38.000 0.072 0.000 1.098 257 I HN -0.107 nan 8.210 nan 0.000 0.436 258 Q N 1.191 121.055 119.800 0.108 0.000 2.079 258 Q HA -0.183 4.155 4.340 -0.002 0.000 0.200 258 Q C 2.157 178.223 176.000 0.110 0.000 0.974 258 Q CA 1.377 57.233 55.803 0.087 0.000 0.840 258 Q CB -0.061 28.721 28.738 0.073 0.000 0.898 258 Q HN 0.433 nan 8.270 nan 0.000 0.430 259 K N 0.398 120.874 120.400 0.126 0.000 2.147 259 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 259 K C 1.999 178.700 176.600 0.170 0.000 1.049 259 K CA 0.702 57.074 56.287 0.141 0.000 0.936 259 K CB -0.067 32.506 32.500 0.121 0.000 0.722 259 K HN 0.141 nan 8.250 nan 0.000 0.446 260 L N 0.804 122.135 121.223 0.180 0.000 2.056 260 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 260 L C 2.210 179.142 176.870 0.104 0.000 1.078 260 L CA 1.494 56.439 54.840 0.175 0.000 0.749 260 L CB -0.572 41.609 42.059 0.203 0.000 0.901 260 L HN 0.078 nan 8.230 nan 0.000 0.433 261 V N 0.043 120.003 119.914 0.076 0.000 2.453 261 V HA -0.096 4.023 4.120 -0.002 0.000 0.247 261 V C 2.503 178.634 176.094 0.061 0.000 1.048 261 V CA 1.658 63.982 62.300 0.041 0.000 1.049 261 V CB -0.440 31.396 31.823 0.021 0.000 0.672 261 V HN 0.532 nan 8.190 nan 0.000 0.457 262 G N -0.647 108.223 108.800 0.117 0.000 2.442 262 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.219 262 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.219 262 G C 1.665 176.647 174.900 0.136 0.000 1.141 262 G CA 1.098 46.307 45.100 0.183 0.000 0.763 262 G HN 0.524 nan 8.290 nan 0.000 0.554 263 K N -0.392 120.101 120.400 0.155 0.000 2.057 263 K HA 0.124 4.443 4.320 -0.002 0.000 0.206 263 K C 2.534 179.182 176.600 0.079 0.000 1.050 263 K CA 0.630 56.993 56.287 0.126 0.000 0.935 263 K CB -0.203 32.425 32.500 0.213 0.000 0.715 263 K HN 0.302 nan 8.250 nan 0.000 0.439 264 L N 1.263 122.500 121.223 0.024 0.000 2.027 264 L HA -0.214 4.124 4.340 -0.002 0.000 0.206 264 L C 2.504 179.307 176.870 -0.110 0.000 1.074 264 L CA 1.341 56.152 54.840 -0.048 0.000 0.745 264 L CB -0.756 41.280 42.059 -0.039 0.000 0.898 264 L HN 0.424 nan 8.230 nan 0.000 0.433 265 N N 0.007 118.656 118.700 -0.085 0.000 2.091 265 N HA -0.306 4.433 4.740 -0.002 0.000 0.193 265 N C 1.953 177.345 175.510 -0.197 0.000 1.021 265 N CA 2.186 55.169 53.050 -0.111 0.000 0.862 265 N CB -0.301 38.155 38.487 -0.052 0.000 1.018 265 N HN 0.505 nan 8.380 nan 0.000 0.429 266 W N 1.638 122.628 121.300 -0.517 0.000 2.381 266 W HA 0.138 4.797 4.660 -0.002 0.000 0.301 266 W C 2.407 178.645 176.519 -0.467 0.000 1.205 266 W CA 1.890 58.789 57.345 -0.743 0.000 1.285 266 W CB -0.624 27.862 29.460 -1.623 0.000 1.133 266 W HN 0.163 nan 8.180 nan 0.000 0.521 267 A N 0.495 122.840 122.820 -0.791 0.000 2.070 267 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 267 A C 2.034 179.369 177.584 -0.416 0.000 1.159 267 A CA 2.153 53.695 52.037 -0.826 0.000 0.656 267 A CB -1.339 17.374 19.000 -0.478 0.000 0.800 267 A HN 0.437 nan 8.150 nan 0.000 0.453 268 S N -0.973 114.526 115.700 -0.335 0.000 2.561 268 S HA -0.053 4.416 4.470 -0.002 0.000 0.225 268 S C 1.546 175.988 174.600 -0.263 0.000 0.977 268 S CA 0.773 58.839 58.200 -0.224 0.000 0.926 268 S CB -0.189 62.911 63.200 -0.167 0.000 0.769 268 S HN 0.693 nan 8.310 nan 0.000 0.533 269 Q N 0.114 119.677 119.800 -0.395 0.000 2.389 269 Q HA 0.319 4.657 4.340 -0.002 0.000 0.204 269 Q C 1.822 177.597 176.000 -0.375 0.000 0.944 269 Q CA 0.823 56.374 55.803 -0.420 0.000 0.908 269 Q CB 0.014 28.370 28.738 -0.636 0.000 1.002 269 Q HN 0.774 nan 8.270 nan 0.000 0.493 270 I N -2.037 118.293 120.570 -0.399 0.000 3.366 270 I HA 0.039 4.208 4.170 -0.002 0.000 0.267 270 I C -0.453 175.402 176.117 -0.437 0.000 1.149 270 I CA -0.052 60.995 61.300 -0.420 0.000 1.436 270 I CB 0.744 38.421 38.000 -0.538 0.000 1.379 270 I HN -0.115 nan 8.210 nan 0.000 0.460 271 Y N 3.810 123.977 120.300 -0.223 0.000 2.404 271 Y HA 0.416 4.965 4.550 -0.002 0.000 0.344 271 Y C -2.295 173.529 175.900 -0.125 0.000 0.995 271 Y CA -2.780 55.230 58.100 -0.151 0.000 1.201 271 Y CB -0.044 38.319 38.460 -0.162 0.000 1.151 271 Y HN 0.103 nan 8.280 nan 0.000 0.517 272 P HA 0.198 nan 4.420 nan 0.000 0.276 272 P C 0.763 178.084 177.300 0.034 0.000 1.235 272 P CA 0.525 63.638 63.100 0.022 0.000 0.772 272 P CB 1.047 32.773 31.700 0.042 0.000 0.871 273 G N 2.692 111.492 108.800 0.001 0.000 2.179 273 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.220 273 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.220 273 G C 0.077 174.960 174.900 -0.028 0.000 0.990 273 G CA -0.593 44.502 45.100 -0.008 0.000 0.646 273 G HN 0.466 nan 8.290 nan 0.000 0.517 274 I N 2.005 122.552 120.570 -0.039 0.000 2.576 274 I HA 0.212 4.381 4.170 -0.002 0.000 0.288 274 I C 0.722 176.800 176.117 -0.064 0.000 1.126 274 I CA 0.194 61.457 61.300 -0.063 0.000 1.362 274 I CB 0.385 38.333 38.000 -0.086 0.000 1.419 274 I HN 0.013 nan 8.210 nan 0.000 0.533 275 K N 4.822 125.187 120.400 -0.059 0.000 2.110 275 K HA 0.384 4.703 4.320 -0.002 0.000 0.263 275 K C 0.376 176.940 176.600 -0.060 0.000 0.975 275 K CA -0.256 55.998 56.287 -0.055 0.000 0.895 275 K CB 2.901 35.373 32.500 -0.048 0.000 1.060 275 K HN 0.375 nan 8.250 nan 0.000 0.448 276 V N 2.914 122.794 119.914 -0.057 0.000 3.359 276 V HA 0.010 4.129 4.120 -0.002 0.000 0.270 276 V C 1.716 177.778 176.094 -0.053 0.000 1.583 276 V CA 0.368 62.634 62.300 -0.057 0.000 1.019 276 V CB 0.331 32.121 31.823 -0.055 0.000 0.831 276 V HN 0.676 nan 8.190 nan 0.000 0.426 277 R N 0.673 121.144 120.500 -0.049 0.000 2.083 277 R HA -0.140 4.198 4.340 -0.002 0.000 0.237 277 R C 2.188 178.458 176.300 -0.049 0.000 1.137 277 R CA 2.184 58.258 56.100 -0.044 0.000 0.951 277 R CB -0.377 29.900 30.300 -0.038 0.000 0.851 277 R HN 0.449 nan 8.270 nan 0.000 0.434 278 Q N -0.101 119.666 119.800 -0.056 0.000 2.181 278 Q HA -0.126 4.213 4.340 -0.002 0.000 0.205 278 Q C 1.896 177.849 176.000 -0.079 0.000 0.980 278 Q CA 0.976 56.741 55.803 -0.064 0.000 0.862 278 Q CB -0.221 28.477 28.738 -0.068 0.000 0.905 278 Q HN 0.299 nan 8.270 nan 0.000 0.429 279 L N -0.428 120.741 121.223 -0.091 0.000 2.056 279 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 279 L C 2.443 179.265 176.870 -0.080 0.000 1.078 279 L CA 1.231 56.004 54.840 -0.112 0.000 0.749 279 L CB -1.638 40.349 42.059 -0.119 0.000 0.901 279 L HN 0.258 nan 8.230 nan 0.000 0.433 280 C N -0.494 118.773 119.300 -0.055 0.000 2.448 280 C HA -0.059 4.400 4.460 -0.002 0.000 0.280 280 C C 2.589 177.559 174.990 -0.032 0.000 1.398 280 C CA -0.116 58.881 59.018 -0.035 0.000 1.774 280 C CB -0.672 27.053 27.740 -0.025 0.000 1.888 280 C HN 0.463 nan 8.230 nan 0.000 0.519 281 K N 1.180 121.557 120.400 -0.038 0.000 2.280 281 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 281 K C 1.468 178.048 176.600 -0.033 0.000 1.047 281 K CA 1.052 57.319 56.287 -0.033 0.000 0.942 281 K CB -0.208 32.270 32.500 -0.036 0.000 0.739 281 K HN 0.550 nan 8.250 nan 0.000 0.457 282 L N 0.365 121.562 121.223 -0.043 0.000 2.395 282 L HA -0.005 4.334 4.340 -0.002 0.000 0.218 282 L C 0.780 177.637 176.870 -0.023 0.000 1.130 282 L CA 0.395 55.211 54.840 -0.040 0.000 0.826 282 L CB -0.016 42.005 42.059 -0.064 0.000 0.941 282 L HN 0.049 nan 8.230 nan 0.000 0.451 283 L N 1.498 122.710 121.223 -0.019 0.000 2.494 283 L HA 0.331 4.670 4.340 -0.002 0.000 0.251 283 L C -0.226 176.641 176.870 -0.004 0.000 1.119 283 L CA 0.059 54.896 54.840 -0.006 0.000 1.026 283 L CB 0.144 42.203 42.059 -0.000 0.000 1.370 283 L HN 0.100 nan 8.230 nan 0.000 0.426 284 R N 1.836 122.334 120.500 -0.004 0.000 2.480 284 R HA 0.732 5.071 4.340 -0.002 0.000 0.306 284 R C -0.076 176.224 176.300 0.000 0.000 0.958 284 R CA -0.743 55.355 56.100 -0.003 0.000 0.861 284 R CB 2.194 32.490 30.300 -0.007 0.000 1.171 284 R HN 0.543 nan 8.270 nan 0.000 0.445 285 G N 1.014 109.815 108.800 0.002 0.000 2.705 285 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.686 285 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.686 285 G C -0.273 174.630 174.900 0.006 0.000 1.285 285 G CA -0.501 44.602 45.100 0.004 0.000 0.800 285 G HN 0.511 nan 8.290 nan 0.000 0.611 286 T N 1.743 116.301 114.554 0.007 0.000 2.933 286 T HA 0.441 4.790 4.350 -0.002 0.000 0.263 286 T C 0.643 175.349 174.700 0.010 0.000 0.925 286 T CA 0.647 62.752 62.100 0.009 0.000 1.156 286 T CB -0.602 68.270 68.868 0.008 0.000 0.916 286 T HN 0.576 nan 8.240 nan 0.000 0.601 287 K N 2.822 123.229 120.400 0.012 0.000 2.238 287 K HA 0.747 5.066 4.320 -0.002 0.000 0.239 287 K C 0.180 176.789 176.600 0.016 0.000 0.987 287 K CA -1.075 55.220 56.287 0.014 0.000 0.857 287 K CB 1.701 34.209 32.500 0.015 0.000 1.154 287 K HN 0.585 nan 8.250 nan 0.000 0.439 288 A N 1.391 124.221 122.820 0.016 0.000 2.346 288 A HA 0.188 4.507 4.320 -0.002 0.000 0.252 288 A C 1.091 178.688 177.584 0.022 0.000 1.089 288 A CA -0.150 51.897 52.037 0.017 0.000 0.797 288 A CB 0.047 19.056 19.000 0.015 0.000 1.047 288 A HN 0.769 nan 8.150 nan 0.000 0.494 289 L N 0.284 121.520 121.223 0.022 0.000 2.095 289 L HA -0.088 4.251 4.340 -0.002 0.000 0.204 289 L C 2.743 179.631 176.870 0.030 0.000 1.080 289 L CA 1.793 56.649 54.840 0.027 0.000 0.759 289 L CB -0.642 41.431 42.059 0.024 0.000 0.914 289 L HN 0.967 nan 8.230 nan 0.000 0.439 290 T N -3.035 111.533 114.554 0.022 0.000 2.995 290 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 290 T C 0.899 175.614 174.700 0.025 0.000 1.091 290 T CA 0.029 62.142 62.100 0.021 0.000 1.128 290 T CB -0.395 68.481 68.868 0.013 0.000 0.891 290 T HN 0.267 nan 8.240 nan 0.000 0.492 291 E N 2.304 122.519 120.200 0.026 0.000 2.463 291 E HA 0.118 4.467 4.350 -0.002 0.000 0.248 291 E C -0.688 175.935 176.600 0.039 0.000 1.106 291 E CA -0.385 56.032 56.400 0.028 0.000 0.946 291 E CB 0.264 29.978 29.700 0.024 0.000 0.971 291 E HN 0.206 nan 8.360 nan 0.000 0.478 292 V N 7.396 127.333 119.914 0.039 0.000 2.485 292 V HA 0.061 4.180 4.120 -0.002 0.000 0.287 292 V C 0.588 176.715 176.094 0.055 0.000 1.022 292 V CA 0.146 62.478 62.300 0.054 0.000 1.067 292 V CB -0.293 31.558 31.823 0.047 0.000 0.967 292 V HN 0.522 nan 8.190 nan 0.000 0.479 293 I N 4.654 125.266 120.570 0.071 0.000 2.441 293 I HA 0.716 4.884 4.170 -0.002 0.000 0.295 293 I C -2.295 173.861 176.117 0.064 0.000 0.994 293 I CA -2.531 58.801 61.300 0.054 0.000 1.144 293 I CB 2.029 40.052 38.000 0.037 0.000 1.314 293 I HN 0.378 nan 8.210 nan 0.000 0.445 294 P HA 0.190 nan 4.420 nan 0.000 0.269 294 P C -0.815 176.492 177.300 0.012 0.000 1.209 294 P CA -0.224 62.900 63.100 0.041 0.000 0.776 294 P CB 0.857 32.572 31.700 0.025 0.000 0.876 295 L N 0.477 121.704 121.223 0.006 0.000 2.312 295 L HA 0.540 4.879 4.340 -0.002 0.000 0.281 295 L C 1.089 177.927 176.870 -0.054 0.000 1.070 295 L CA -0.731 54.066 54.840 -0.071 0.000 0.805 295 L CB 0.672 42.657 42.059 -0.124 0.000 1.174 295 L HN 0.382 nan 8.230 nan 0.000 0.434 296 T N -0.758 113.751 114.554 -0.075 0.000 4.326 296 T HA 0.169 4.518 4.350 -0.002 0.000 0.368 296 T C 0.759 175.426 174.700 -0.056 0.000 1.189 296 T CA 0.571 62.638 62.100 -0.054 0.000 0.907 296 T CB 0.455 69.290 68.868 -0.054 0.000 1.887 296 T HN 0.763 nan 8.240 nan 0.000 0.509 297 E N -0.394 119.776 120.200 -0.050 0.000 2.421 297 E HA 0.189 4.538 4.350 -0.002 0.000 0.209 297 E C 1.895 178.464 176.600 -0.052 0.000 0.871 297 E CA 0.114 56.488 56.400 -0.043 0.000 1.064 297 E CB -0.098 29.585 29.700 -0.028 0.000 1.075 297 E HN 0.604 nan 8.360 nan 0.000 0.513 298 E N 0.286 120.452 120.200 -0.057 0.000 2.338 298 E HA -0.013 4.336 4.350 -0.002 0.000 0.197 298 E C 1.633 178.185 176.600 -0.080 0.000 1.007 298 E CA 0.918 57.283 56.400 -0.059 0.000 0.849 298 E CB -0.216 29.451 29.700 -0.054 0.000 0.774 298 E HN 0.336 nan 8.360 nan 0.000 0.506 299 A N 0.998 123.754 122.820 -0.108 0.000 1.855 299 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 299 A C 1.890 179.395 177.584 -0.131 0.000 1.191 299 A CA 1.553 53.496 52.037 -0.156 0.000 0.613 299 A CB -0.424 18.432 19.000 -0.240 0.000 0.829 299 A HN 0.136 nan 8.150 nan 0.000 0.442 300 E N 0.115 120.256 120.200 -0.099 0.000 2.268 300 E HA -0.027 4.322 4.350 -0.002 0.000 0.195 300 E C 1.808 178.383 176.600 -0.042 0.000 0.995 300 E CA 0.567 56.933 56.400 -0.056 0.000 0.836 300 E CB -0.288 29.396 29.700 -0.027 0.000 0.763 300 E HN 0.627 nan 8.360 nan 0.000 0.491 301 L N 0.545 121.739 121.223 -0.047 0.000 2.027 301 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 301 L C 2.341 179.185 176.870 -0.043 0.000 1.074 301 L CA 1.367 56.183 54.840 -0.039 0.000 0.745 301 L CB -0.245 41.791 42.059 -0.038 0.000 0.898 301 L HN 0.140 nan 8.230 nan 0.000 0.433 302 E N -0.057 120.110 120.200 -0.055 0.000 2.046 302 E HA -0.180 4.169 4.350 -0.002 0.000 0.190 302 E C 2.371 178.937 176.600 -0.056 0.000 0.982 302 E CA 0.831 57.197 56.400 -0.057 0.000 0.800 302 E CB -0.074 29.585 29.700 -0.067 0.000 0.756 302 E HN 0.369 nan 8.360 nan 0.000 0.449 303 L N 0.735 121.921 121.223 -0.062 0.000 1.978 303 L HA -0.284 4.055 4.340 -0.002 0.000 0.218 303 L C 2.581 179.435 176.870 -0.025 0.000 1.075 303 L CA 1.610 56.423 54.840 -0.045 0.000 0.767 303 L CB -0.443 41.589 42.059 -0.045 0.000 0.890 303 L HN 0.154 nan 8.230 nan 0.000 0.434 304 A N -0.816 121.992 122.820 -0.020 0.000 1.933 304 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 304 A C 2.119 179.688 177.584 -0.025 0.000 1.175 304 A CA 1.704 53.733 52.037 -0.013 0.000 0.628 304 A CB -0.464 18.532 19.000 -0.008 0.000 0.814 304 A HN 0.496 nan 8.150 nan 0.000 0.444 305 E N -0.284 119.897 120.200 -0.032 0.000 2.204 305 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 305 E C 1.763 178.334 176.600 -0.049 0.000 0.989 305 E CA 1.110 57.488 56.400 -0.037 0.000 0.824 305 E CB -0.193 29.485 29.700 -0.035 0.000 0.756 305 E HN 0.769 nan 8.360 nan 0.000 0.477 306 N N 0.455 119.122 118.700 -0.055 0.000 2.109 306 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 306 N C 1.710 177.165 175.510 -0.092 0.000 1.034 306 N CA 0.781 53.785 53.050 -0.077 0.000 0.846 306 N CB 0.021 38.465 38.487 -0.073 0.000 1.010 306 N HN -0.018 nan 8.380 nan 0.000 0.425 307 R N 0.973 121.436 120.500 -0.062 0.000 2.119 307 R HA -0.222 4.117 4.340 -0.002 0.000 0.246 307 R C 2.034 178.294 176.300 -0.067 0.000 1.146 307 R CA 1.404 57.470 56.100 -0.056 0.000 0.962 307 R CB -0.282 30.006 30.300 -0.020 0.000 0.863 307 R HN 0.418 nan 8.270 nan 0.000 0.442 308 E N 0.704 120.870 120.200 -0.056 0.000 2.085 308 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 308 E C 1.823 178.382 176.600 -0.068 0.000 0.994 308 E CA 1.271 57.641 56.400 -0.049 0.000 0.801 308 E CB 0.014 29.692 29.700 -0.037 0.000 0.743 308 E HN 0.345 nan 8.360 nan 0.000 0.453 309 I N 0.278 120.790 120.570 -0.096 0.000 2.333 309 I HA -0.203 3.966 4.170 -0.002 0.000 0.246 309 I C 1.898 177.873 176.117 -0.238 0.000 1.106 309 I CA 0.212 61.440 61.300 -0.119 0.000 1.411 309 I CB -0.104 37.834 38.000 -0.103 0.000 1.082 309 I HN 0.181 nan 8.210 nan 0.000 0.420 310 L N 1.544 122.567 121.223 -0.333 0.000 2.131 310 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 310 L C 2.423 179.140 176.870 -0.255 0.000 1.092 310 L CA 1.850 56.393 54.840 -0.494 0.000 0.759 310 L CB -1.296 40.542 42.059 -0.369 0.000 0.903 310 L HN 0.447 nan 8.230 nan 0.000 0.435 311 K N -0.570 119.754 120.400 -0.127 0.000 2.486 311 K HA -0.009 4.309 4.320 -0.002 0.000 0.194 311 K C 0.196 176.790 176.600 -0.010 0.000 1.033 311 K CA 0.292 56.552 56.287 -0.045 0.000 1.004 311 K CB 0.135 32.621 32.500 -0.024 0.000 0.798 311 K HN 0.228 nan 8.250 nan 0.000 0.495 312 E N 2.336 122.527 120.200 -0.015 0.000 2.250 312 E HA 0.291 4.639 4.350 -0.002 0.000 0.265 312 E C -2.318 174.342 176.600 0.100 0.000 1.033 312 E CA -2.567 53.854 56.400 0.034 0.000 0.888 312 E CB 0.480 30.195 29.700 0.025 0.000 1.151 312 E HN 0.051 nan 8.360 nan 0.000 0.412 313 P HA 0.042 nan 4.420 nan 0.000 0.273 313 P C -0.084 177.329 177.300 0.188 0.000 1.250 313 P CA -0.331 62.857 63.100 0.146 0.000 0.793 313 P CB 0.416 32.172 31.700 0.094 0.000 1.011 314 V N 1.439 121.436 119.914 0.139 0.000 2.521 314 V HA -0.009 4.109 4.120 -0.002 0.000 0.286 314 V C 0.843 176.958 176.094 0.035 0.000 1.034 314 V CA 0.108 62.425 62.300 0.029 0.000 1.045 314 V CB -0.923 30.793 31.823 -0.179 0.000 0.974 314 V HN 0.586 nan 8.190 nan 0.000 0.480 315 H N 3.524 122.572 119.070 -0.038 0.000 2.690 315 H HA 0.508 5.062 4.556 -0.002 0.000 0.314 315 H C 0.936 176.224 175.328 -0.068 0.000 1.069 315 H CA 0.172 56.197 56.048 -0.038 0.000 1.436 315 H CB 0.729 30.499 29.762 0.013 0.000 1.462 315 H HN 0.920 nan 8.280 nan 0.000 0.511 316 G N 3.457 112.097 108.800 -0.267 0.000 2.157 316 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.239 316 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.239 316 G C -0.482 174.315 174.900 -0.172 0.000 0.982 316 G CA 0.151 45.095 45.100 -0.260 0.000 0.650 316 G HN 0.656 nan 8.290 nan 0.000 0.527 317 V N 1.153 120.863 119.914 -0.340 0.000 2.350 317 V HA 0.690 4.809 4.120 -0.002 0.000 0.276 317 V C -0.259 175.557 176.094 -0.464 0.000 1.028 317 V CA -0.547 61.595 62.300 -0.262 0.000 0.860 317 V CB 0.673 32.389 31.823 -0.177 0.000 0.990 317 V HN 0.271 nan 8.190 nan 0.000 0.453 318 Y N 2.946 123.277 120.300 0.052 0.000 2.512 318 Y HA 0.455 5.003 4.550 -0.002 0.000 0.348 318 Y C -0.377 175.582 175.900 0.099 0.000 0.990 318 Y CA -1.058 57.100 58.100 0.097 0.000 1.033 318 Y CB 1.917 40.420 38.460 0.070 0.000 1.259 318 Y HN 0.627 nan 8.280 nan 0.000 0.461 319 Y N 3.018 123.433 120.300 0.192 0.000 2.436 319 Y HA 0.201 4.750 4.550 -0.002 0.000 0.336 319 Y C -0.336 175.586 175.900 0.037 0.000 1.049 319 Y CA -0.788 57.331 58.100 0.031 0.000 1.294 319 Y CB 0.389 38.876 38.460 0.044 0.000 1.179 319 Y HN 0.539 nan 8.280 nan 0.000 0.520 320 D N 9.277 129.377 120.400 -0.499 0.000 2.359 320 D HA 0.225 4.863 4.640 -0.002 0.000 0.230 320 D C -1.982 173.768 176.300 -0.918 0.000 1.118 320 D CA -2.707 50.979 54.000 -0.523 0.000 0.844 320 D CB 1.657 42.305 40.800 -0.254 0.000 1.059 320 D HN 0.394 nan 8.370 nan 0.000 0.493 321 P HA -0.092 nan 4.420 nan 0.000 0.228 321 P C 0.694 177.838 177.300 -0.259 0.000 1.151 321 P CA 0.581 63.312 63.100 -0.614 0.000 0.770 321 P CB 0.141 31.705 31.700 -0.227 0.000 0.786 322 S N -2.635 112.924 115.700 -0.235 0.000 2.557 322 S HA 0.186 4.654 4.470 -0.002 0.000 0.223 322 S C 0.710 175.239 174.600 -0.118 0.000 0.969 322 S CA -0.352 57.768 58.200 -0.133 0.000 0.927 322 S CB -0.191 62.945 63.200 -0.107 0.000 0.806 322 S HN -0.124 nan 8.310 nan 0.000 0.489 323 K N 2.206 122.511 120.400 -0.158 0.000 2.270 323 K HA 0.372 4.691 4.320 -0.002 0.000 0.255 323 K C -1.231 175.315 176.600 -0.090 0.000 0.936 323 K CA -0.529 55.690 56.287 -0.114 0.000 0.809 323 K CB 1.414 33.841 32.500 -0.121 0.000 1.131 323 K HN 0.174 nan 8.250 nan 0.000 0.427 324 D N 2.087 122.444 120.400 -0.072 0.000 2.472 324 D HA 0.029 4.668 4.640 -0.002 0.000 0.237 324 D C 0.257 176.470 176.300 -0.144 0.000 1.141 324 D CA 0.318 54.269 54.000 -0.082 0.000 0.875 324 D CB 0.642 41.395 40.800 -0.078 0.000 1.192 324 D HN 0.214 nan 8.370 nan 0.000 0.450 325 L N 2.522 123.629 121.223 -0.194 0.000 2.350 325 L HA 0.414 4.753 4.340 -0.002 0.000 0.275 325 L C 0.189 176.811 176.870 -0.413 0.000 1.099 325 L CA -0.482 54.154 54.840 -0.339 0.000 0.808 325 L CB 0.685 42.497 42.059 -0.411 0.000 1.149 325 L HN 0.192 nan 8.230 nan 0.000 0.442 326 I N 2.060 122.280 120.570 -0.583 0.000 2.545 326 I HA 0.640 4.808 4.170 -0.002 0.000 0.292 326 I C -0.378 175.234 176.117 -0.842 0.000 1.040 326 I CA -0.382 60.490 61.300 -0.713 0.000 1.068 326 I CB 2.117 39.636 38.000 -0.802 0.000 1.251 326 I HN 0.590 nan 8.210 nan 0.000 0.424 327 A N 4.844 127.236 122.820 -0.712 0.000 2.356 327 A HA 0.721 5.040 4.320 -0.002 0.000 0.310 327 A C -0.886 176.556 177.584 -0.236 0.000 1.075 327 A CA -0.517 51.204 52.037 -0.525 0.000 0.746 327 A CB 1.114 19.668 19.000 -0.743 0.000 1.221 327 A HN 0.721 nan 8.150 nan 0.000 0.443 328 E N 1.348 121.523 120.200 -0.042 0.000 2.183 328 E HA 0.605 4.953 4.350 -0.002 0.000 0.271 328 E C -1.288 175.392 176.600 0.133 0.000 0.919 328 E CA -0.418 56.022 56.400 0.067 0.000 0.781 328 E CB 2.001 31.767 29.700 0.110 0.000 1.140 328 E HN 0.611 nan 8.360 nan 0.000 0.402 329 I N 2.703 123.369 120.570 0.160 0.000 2.466 329 I HA 0.206 4.374 4.170 -0.002 0.000 0.289 329 I C -0.846 175.411 176.117 0.232 0.000 1.026 329 I CA -0.771 60.671 61.300 0.237 0.000 1.078 329 I CB 1.814 39.954 38.000 0.235 0.000 1.249 329 I HN 0.313 nan 8.210 nan 0.000 0.429 330 Q N 4.954 124.896 119.800 0.236 0.000 2.316 330 Q HA 0.404 4.743 4.340 -0.002 0.000 0.264 330 Q C -0.618 175.456 176.000 0.123 0.000 0.987 330 Q CA -0.798 55.098 55.803 0.156 0.000 0.852 330 Q CB 2.172 30.955 28.738 0.076 0.000 1.287 330 Q HN 0.332 nan 8.270 nan 0.000 0.448 331 K N 1.692 122.053 120.400 -0.064 0.000 2.368 331 K HA 0.029 4.348 4.320 -0.002 0.000 0.282 331 K C 0.037 176.387 176.600 -0.417 0.000 1.035 331 K CA 0.133 56.063 56.287 -0.594 0.000 0.973 331 K CB 0.621 32.790 32.500 -0.552 0.000 0.957 331 K HN 0.568 nan 8.250 nan 0.000 0.474 332 Q N 2.207 121.694 119.800 -0.522 0.000 2.280 332 Q HA 0.153 4.492 4.340 -0.002 0.000 0.228 332 Q C 0.570 176.407 176.000 -0.272 0.000 0.857 332 Q CA 0.544 56.175 55.803 -0.286 0.000 0.939 332 Q CB 1.083 29.714 28.738 -0.178 0.000 1.114 332 Q HN 1.023 nan 8.270 nan 0.000 0.514 333 G N 1.802 110.377 108.800 -0.375 0.000 2.828 333 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.463 333 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.463 333 G C -0.510 174.272 174.900 -0.195 0.000 1.394 333 G CA -0.119 44.829 45.100 -0.253 0.000 0.862 333 G HN 0.285 nan 8.290 nan 0.000 0.540 334 Q N -2.156 117.569 119.800 -0.124 0.000 2.435 334 Q HA 0.008 4.347 4.340 -0.002 0.000 0.286 334 Q C 1.860 177.815 176.000 -0.074 0.000 1.229 334 Q CA 2.451 58.205 55.803 -0.082 0.000 0.884 334 Q CB -1.917 26.780 28.738 -0.068 0.000 1.245 334 Q HN 2.796 nan 8.270 nan 0.000 0.488 335 G N -1.060 107.694 108.800 -0.077 0.000 2.305 335 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.287 335 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.287 335 G C -0.200 174.712 174.900 0.020 0.000 1.036 335 G CA 0.571 45.678 45.100 0.012 0.000 0.887 335 G HN 0.407 nan 8.290 nan 0.000 0.505 336 Q N -1.573 118.129 119.800 -0.164 0.000 2.365 336 Q HA 0.751 5.090 4.340 -0.002 0.000 0.269 336 Q C -1.072 174.774 176.000 -0.256 0.000 1.061 336 Q CA -0.665 55.096 55.803 -0.071 0.000 0.816 336 Q CB 1.317 30.015 28.738 -0.067 0.000 1.325 336 Q HN 0.365 nan 8.270 nan 0.000 0.446 337 W N 1.390 122.776 121.300 0.144 0.000 2.968 337 W HA 0.435 5.094 4.660 -0.002 0.000 0.337 337 W C -0.716 175.930 176.519 0.213 0.000 1.060 337 W CA -0.696 56.764 57.345 0.192 0.000 1.240 337 W CB 1.571 31.195 29.460 0.273 0.000 1.370 337 W HN 0.548 nan 8.180 nan 0.000 0.459 338 T N 0.117 114.866 114.554 0.325 0.000 2.902 338 T HA 0.807 5.155 4.350 -0.002 0.000 0.283 338 T C -0.964 173.871 174.700 0.225 0.000 1.009 338 T CA -0.531 61.689 62.100 0.200 0.000 1.051 338 T CB 1.568 70.503 68.868 0.112 0.000 0.999 338 T HN 0.417 nan 8.240 nan 0.000 0.474 339 Y N -0.486 119.847 120.300 0.056 0.000 2.588 339 Y HA 0.786 5.335 4.550 -0.002 0.000 0.343 339 Y C -1.460 174.399 175.900 -0.069 0.000 1.065 339 Y CA -1.478 56.625 58.100 0.006 0.000 1.038 339 Y CB 1.521 40.025 38.460 0.073 0.000 1.297 339 Y HN 0.608 nan 8.280 nan 0.000 0.467 340 Q N 2.588 122.442 119.800 0.090 0.000 2.331 340 Q HA 0.647 4.986 4.340 -0.002 0.000 0.272 340 Q C -1.500 174.577 176.000 0.128 0.000 1.062 340 Q CA -0.550 55.284 55.803 0.052 0.000 0.806 340 Q CB 3.199 31.908 28.738 -0.048 0.000 1.312 340 Q HN 0.772 nan 8.270 nan 0.000 0.431 341 I N 3.370 124.013 120.570 0.122 0.000 2.412 341 I HA 0.626 4.794 4.170 -0.002 0.000 0.296 341 I C -0.935 175.170 176.117 -0.019 0.000 0.987 341 I CA -0.981 60.282 61.300 -0.062 0.000 1.180 341 I CB 0.730 38.727 38.000 -0.005 0.000 1.340 341 I HN 0.678 nan 8.210 nan 0.000 0.455 342 Y N 2.572 122.764 120.300 -0.181 0.000 2.677 342 Y HA 0.427 4.976 4.550 -0.002 0.000 0.334 342 Y C -0.370 175.416 175.900 -0.189 0.000 1.196 342 Y CA -0.909 57.092 58.100 -0.166 0.000 1.059 342 Y CB 1.054 39.450 38.460 -0.107 0.000 1.315 342 Y HN 0.435 nan 8.280 nan 0.000 0.455 343 Q N -0.128 119.701 119.800 0.049 0.000 2.462 343 Q HA 0.229 4.568 4.340 -0.002 0.000 0.224 343 Q C -0.510 175.576 176.000 0.143 0.000 0.911 343 Q CA 0.221 56.021 55.803 -0.004 0.000 0.925 343 Q CB 0.768 29.470 28.738 -0.061 0.000 1.063 343 Q HN 0.553 nan 8.270 nan 0.000 0.572 344 E N 1.572 121.868 120.200 0.159 0.000 2.179 344 E HA 0.312 4.661 4.350 -0.002 0.000 0.275 344 E C -2.529 174.099 176.600 0.048 0.000 0.945 344 E CA -2.299 54.169 56.400 0.114 0.000 0.792 344 E CB 1.439 31.165 29.700 0.044 0.000 1.125 344 E HN -0.024 nan 8.360 nan 0.000 0.397 345 P HA -0.004 nan 4.420 nan 0.000 0.265 345 P C -0.164 177.005 177.300 -0.218 0.000 1.193 345 P CA 0.362 63.173 63.100 -0.482 0.000 0.765 345 P CB 0.123 31.703 31.700 -0.200 0.000 0.823 346 F N -0.628 119.061 119.950 -0.434 0.000 2.594 346 F HA -0.278 4.248 4.527 -0.002 0.000 0.577 346 F C 0.898 176.577 175.800 -0.202 0.000 0.509 346 F CA 1.197 59.072 58.000 -0.208 0.000 0.935 346 F CB -1.490 37.427 39.000 -0.139 0.000 1.720 346 F HN 0.271 nan 8.300 nan 0.000 0.260 347 K N 2.289 122.669 120.400 -0.034 0.000 2.121 347 K HA 0.173 4.492 4.320 -0.002 0.000 0.235 347 K C -0.417 176.180 176.600 -0.004 0.000 1.200 347 K CA 0.015 56.273 56.287 -0.048 0.000 1.115 347 K CB -0.361 32.121 32.500 -0.030 0.000 1.474 347 K HN 0.112 nan 8.250 nan 0.000 0.295 348 N N 2.756 121.447 118.700 -0.015 0.000 2.452 348 N HA -0.025 4.713 4.740 -0.002 0.000 0.266 348 N C 0.679 176.226 175.510 0.063 0.000 1.175 348 N CA -0.139 52.954 53.050 0.072 0.000 0.945 348 N CB 0.721 39.266 38.487 0.097 0.000 1.063 348 N HN 0.147 nan 8.380 nan 0.000 0.472 349 L N 1.272 122.552 121.223 0.094 0.000 2.179 349 L HA 0.116 4.455 4.340 -0.002 0.000 0.208 349 L C 0.826 177.844 176.870 0.247 0.000 1.096 349 L CA 1.439 56.371 54.840 0.154 0.000 0.779 349 L CB -0.755 41.362 42.059 0.097 0.000 0.922 349 L HN 0.622 nan 8.230 nan 0.000 0.443 350 K N -0.603 119.931 120.400 0.223 0.000 2.583 350 K HA 0.252 4.571 4.320 -0.002 0.000 0.260 350 K C -0.927 175.749 176.600 0.126 0.000 0.931 350 K CA -0.219 56.190 56.287 0.203 0.000 0.849 350 K CB 1.632 34.297 32.500 0.275 0.000 1.347 350 K HN 0.030 nan 8.250 nan 0.000 0.425 351 T N -0.184 114.400 114.554 0.050 0.000 2.950 351 T HA 0.934 5.283 4.350 -0.002 0.000 0.288 351 T C 0.246 174.747 174.700 -0.332 0.000 1.035 351 T CA -0.328 61.705 62.100 -0.112 0.000 1.028 351 T CB 1.959 70.861 68.868 0.058 0.000 1.109 351 T HN 0.724 nan 8.240 nan 0.000 0.514 352 G N 0.284 108.632 108.800 -0.754 0.000 2.561 352 G HA2 0.666 4.625 3.960 -0.002 0.000 0.310 352 G HA3 0.666 4.625 3.960 -0.002 0.000 0.310 352 G C -1.862 172.720 174.900 -0.530 0.000 1.292 352 G CA -1.023 43.613 45.100 -0.774 0.000 0.811 352 G HN 1.014 nan 8.290 nan 0.000 0.482 353 K N -1.845 118.506 120.400 -0.082 0.000 2.469 353 K HA 0.765 5.084 4.320 -0.002 0.000 0.268 353 K C -2.131 174.745 176.600 0.460 0.000 1.027 353 K CA -1.158 55.245 56.287 0.192 0.000 0.893 353 K CB 2.716 35.297 32.500 0.135 0.000 1.460 353 K HN 0.766 nan 8.250 nan 0.000 0.449 354 Y N 0.210 120.682 120.300 0.286 0.000 2.358 354 Y HA 0.498 5.047 4.550 -0.002 0.000 0.324 354 Y C -1.583 174.469 175.900 0.254 0.000 1.123 354 Y CA -0.596 57.660 58.100 0.260 0.000 1.067 354 Y CB 2.005 40.612 38.460 0.245 0.000 1.230 354 Y HN 0.967 nan 8.280 nan 0.000 0.429 355 A N 6.004 128.589 122.820 -0.392 0.000 2.286 355 A HA 0.599 4.918 4.320 -0.002 0.000 0.286 355 A C -0.077 177.134 177.584 -0.621 0.000 1.097 355 A CA -0.531 51.301 52.037 -0.341 0.000 0.821 355 A CB 0.413 19.308 19.000 -0.175 0.000 1.076 355 A HN 1.004 nan 8.150 nan 0.000 0.490 362 T N 3.998 118.506 114.554 -0.077 0.000 3.483 362 T HA 0.268 4.617 4.350 -0.002 0.000 0.329 362 T C -0.227 174.437 174.700 -0.060 0.000 1.014 362 T CA -0.820 61.210 62.100 -0.116 0.000 1.056 362 T CB 1.091 69.888 68.868 -0.117 0.000 1.090 362 T HN 0.844 nan 8.240 nan 0.000 0.460 363 N N 0.751 119.389 118.700 -0.103 0.000 2.525 363 N HA 0.539 5.278 4.740 -0.002 0.000 0.288 363 N C 0.290 175.788 175.510 -0.020 0.000 1.242 363 N CA -0.864 52.144 53.050 -0.071 0.000 0.905 363 N CB 0.818 39.228 38.487 -0.128 0.000 1.258 363 N HN 0.096 nan 8.380 nan 0.000 0.551 364 D N -0.384 120.052 120.400 0.060 0.000 2.104 364 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 364 D C 1.791 178.145 176.300 0.091 0.000 0.994 364 D CA 1.185 55.329 54.000 0.240 0.000 0.830 364 D CB -0.373 40.573 40.800 0.243 0.000 0.959 364 D HN 0.340 nan 8.370 nan 0.000 0.452 365 V N 0.924 120.825 119.914 -0.022 0.000 2.307 365 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 365 V C 2.367 178.354 176.094 -0.178 0.000 1.045 365 V CA 1.735 64.025 62.300 -0.017 0.000 1.024 365 V CB -0.507 31.323 31.823 0.011 0.000 0.651 365 V HN 0.136 nan 8.190 nan 0.000 0.449 366 K N 0.799 120.888 120.400 -0.517 0.000 2.044 366 K HA -0.275 4.044 4.320 -0.002 0.000 0.210 366 K C 2.116 178.500 176.600 -0.361 0.000 1.049 366 K CA 2.096 57.868 56.287 -0.858 0.000 0.927 366 K CB -0.461 31.419 32.500 -1.034 0.000 0.713 366 K HN 0.519 nan 8.250 nan 0.000 0.443 367 Q N -0.369 119.294 119.800 -0.229 0.000 2.079 367 Q HA -0.090 4.249 4.340 -0.002 0.000 0.200 367 Q C 2.060 177.749 176.000 -0.518 0.000 0.974 367 Q CA 1.404 57.113 55.803 -0.157 0.000 0.840 367 Q CB -0.226 28.558 28.738 0.077 0.000 0.898 367 Q HN 0.290 nan 8.270 nan 0.000 0.430 368 L N 0.697 121.535 121.223 -0.643 0.000 2.017 368 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 368 L C 2.422 179.159 176.870 -0.221 0.000 1.073 368 L CA 2.523 56.972 54.840 -0.652 0.000 0.745 368 L CB -1.126 40.712 42.059 -0.368 0.000 0.894 368 L HN 0.392 nan 8.230 nan 0.000 0.432 369 T N -3.553 111.029 114.554 0.046 0.000 2.788 369 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 369 T C 1.674 176.345 174.700 -0.048 0.000 1.044 369 T CA 1.557 63.795 62.100 0.231 0.000 1.139 369 T CB -0.616 68.408 68.868 0.261 0.000 0.867 369 T HN 0.527 nan 8.240 nan 0.000 0.454 370 E N 1.497 121.568 120.200 -0.215 0.000 2.106 370 E HA 0.066 4.415 4.350 -0.002 0.000 0.192 370 E C 2.693 178.925 176.600 -0.614 0.000 0.984 370 E CA 0.878 57.079 56.400 -0.332 0.000 0.806 370 E CB -0.346 29.244 29.700 -0.184 0.000 0.750 370 E HN 0.686 nan 8.360 nan 0.000 0.458 371 A N 1.165 123.468 122.820 -0.862 0.000 1.858 371 A HA -0.151 4.167 4.320 -0.002 0.000 0.216 371 A C 2.542 179.807 177.584 -0.531 0.000 1.190 371 A CA 1.198 52.673 52.037 -0.937 0.000 0.617 371 A CB -0.848 17.674 19.000 -0.797 0.000 0.827 371 A HN 0.107 nan 8.150 nan 0.000 0.443 372 V N 0.113 119.770 119.914 -0.428 0.000 2.278 372 V HA -0.404 3.715 4.120 -0.002 0.000 0.251 372 V C 2.725 178.685 176.094 -0.223 0.000 1.062 372 V CA 2.572 64.581 62.300 -0.484 0.000 1.038 372 V CB -1.014 30.590 31.823 -0.365 0.000 0.646 372 V HN 0.677 nan 8.190 nan 0.000 0.447 373 Q N -0.427 119.269 119.800 -0.174 0.000 2.050 373 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 373 Q C 2.391 178.421 176.000 0.050 0.000 0.980 373 Q CA 2.014 57.800 55.803 -0.030 0.000 0.840 373 Q CB -0.311 28.198 28.738 -0.382 0.000 0.898 373 Q HN 0.627 nan 8.270 nan 0.000 0.424 374 K N 1.075 121.401 120.400 -0.124 0.000 2.001 374 K HA -0.220 4.098 4.320 -0.002 0.000 0.214 374 K C 1.963 178.486 176.600 -0.129 0.000 1.050 374 K CA 1.725 57.959 56.287 -0.088 0.000 0.934 374 K CB -0.252 32.137 32.500 -0.184 0.000 0.718 374 K HN 0.135 nan 8.250 nan 0.000 0.443 375 I N 1.057 121.473 120.570 -0.258 0.000 2.264 375 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 375 I C 2.239 178.325 176.117 -0.052 0.000 1.111 375 I CA 1.665 62.788 61.300 -0.294 0.000 1.382 375 I CB -0.449 37.353 38.000 -0.329 0.000 1.060 375 I HN 0.308 nan 8.210 nan 0.000 0.418 376 T N -0.282 114.325 114.554 0.087 0.000 2.777 376 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 376 T C 2.041 176.636 174.700 -0.175 0.000 1.040 376 T CA 2.006 64.085 62.100 -0.033 0.000 1.141 376 T CB -0.643 68.137 68.868 -0.147 0.000 0.868 376 T HN 0.594 nan 8.240 nan 0.000 0.444 377 T N 1.703 116.280 114.554 0.037 0.000 2.684 377 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 377 T C 1.774 176.503 174.700 0.049 0.000 1.036 377 T CA 1.356 63.557 62.100 0.168 0.000 1.148 377 T CB -0.545 68.582 68.868 0.431 0.000 0.863 377 T HN 0.489 nan 8.240 nan 0.000 0.436 378 E N 1.014 121.190 120.200 -0.041 0.000 2.118 378 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 378 E C 2.488 178.974 176.600 -0.191 0.000 0.992 378 E CA 1.313 57.595 56.400 -0.197 0.000 0.804 378 E CB -0.335 29.009 29.700 -0.593 0.000 0.741 378 E HN 0.592 nan 8.360 nan 0.000 0.458 379 S N 0.740 116.358 115.700 -0.138 0.000 2.355 379 S HA -0.118 4.351 4.470 -0.002 0.000 0.222 379 S C 2.050 176.550 174.600 -0.166 0.000 1.031 379 S CA 0.699 58.884 58.200 -0.025 0.000 0.993 379 S CB -0.163 63.060 63.200 0.038 0.000 0.859 379 S HN 0.164 nan 8.310 nan 0.000 0.453 380 I N 1.126 121.514 120.570 -0.304 0.000 2.208 380 I HA -0.148 4.021 4.170 -0.002 0.000 0.245 380 I C 2.259 178.185 176.117 -0.319 0.000 1.097 380 I CA 0.989 62.012 61.300 -0.462 0.000 1.363 380 I CB -0.364 37.199 38.000 -0.727 0.000 1.051 380 I HN 0.194 nan 8.210 nan 0.000 0.413 381 V N 0.872 120.643 119.914 -0.238 0.000 2.407 381 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 381 V C 2.125 178.143 176.094 -0.126 0.000 1.055 381 V CA 1.850 64.080 62.300 -0.116 0.000 1.049 381 V CB -0.277 31.597 31.823 0.085 0.000 0.662 381 V HN 0.355 nan 8.190 nan 0.000 0.455 382 I N -2.277 118.059 120.570 -0.390 0.000 2.628 382 I HA -0.055 4.114 4.170 -0.002 0.000 0.255 382 I C 1.981 177.538 176.117 -0.934 0.000 1.119 382 I CA 1.048 61.891 61.300 -0.762 0.000 1.448 382 I CB -0.078 37.052 38.000 -1.450 0.000 1.133 382 I HN 0.359 nan 8.210 nan 0.000 0.438 383 W N -0.002 120.956 121.300 -0.571 0.000 2.773 383 W HA 0.380 5.039 4.660 -0.002 0.000 0.297 383 W C 1.398 177.345 176.519 -0.954 0.000 1.050 383 W CA 0.647 57.487 57.345 -0.842 0.000 1.467 383 W CB -0.044 28.837 29.460 -0.964 0.000 0.977 383 W HN 0.251 nan 8.180 nan 0.000 0.573 384 G N 2.403 110.806 108.800 -0.661 0.000 2.136 384 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.242 384 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.242 384 G C 0.089 175.038 174.900 0.081 0.000 0.989 384 G CA 0.743 45.685 45.100 -0.264 0.000 0.682 384 G HN 0.338 nan 8.290 nan 0.000 0.522 385 K N -1.024 119.352 120.400 -0.041 0.000 2.512 385 K HA 0.744 5.063 4.320 -0.002 0.000 0.263 385 K C -0.128 176.396 176.600 -0.126 0.000 0.966 385 K CA -0.350 55.962 56.287 0.041 0.000 0.851 385 K CB 1.290 33.882 32.500 0.154 0.000 1.395 385 K HN 0.476 nan 8.250 nan 0.000 0.440 386 T N -0.299 114.191 114.554 -0.107 0.000 2.889 386 T HA 0.439 4.788 4.350 -0.002 0.000 0.291 386 T C -2.120 172.492 174.700 -0.147 0.000 0.995 386 T CA -1.425 60.572 62.100 -0.170 0.000 1.092 386 T CB 0.789 69.571 68.868 -0.144 0.000 0.954 386 T HN 0.478 nan 8.240 nan 0.000 0.506 387 P HA 0.354 nan 4.420 nan 0.000 0.284 387 P C -0.813 176.239 177.300 -0.413 0.000 1.258 387 P CA -0.896 61.956 63.100 -0.412 0.000 0.824 387 P CB 0.813 32.123 31.700 -0.649 0.000 1.038 388 K N 1.996 122.188 120.400 -0.347 0.000 2.349 388 K HA 0.272 4.590 4.320 -0.002 0.000 0.288 388 K C -0.884 175.516 176.600 -0.333 0.000 1.058 388 K CA -0.230 55.917 56.287 -0.235 0.000 0.953 388 K CB -0.252 32.149 32.500 -0.166 0.000 0.997 388 K HN 0.216 nan 8.250 nan 0.000 0.477 389 F N 3.436 123.305 119.950 -0.135 0.000 2.394 389 F HA 0.261 4.787 4.527 -0.002 0.000 0.340 389 F C 0.572 176.255 175.800 -0.195 0.000 1.105 389 F CA -0.332 57.577 58.000 -0.152 0.000 1.124 389 F CB 1.307 40.234 39.000 -0.121 0.000 1.145 389 F HN 0.270 nan 8.300 nan 0.000 0.505 390 K N 5.119 125.516 120.400 -0.006 0.000 2.299 390 K HA 0.404 4.723 4.320 -0.002 0.000 0.268 390 K C -0.997 175.575 176.600 -0.047 0.000 1.075 390 K CA -0.269 55.989 56.287 -0.049 0.000 0.936 390 K CB 0.758 33.248 32.500 -0.017 0.000 1.228 390 K HN 0.510 nan 8.250 nan 0.000 0.454 391 L N 5.623 126.744 121.223 -0.171 0.000 2.264 391 L HA 0.282 4.621 4.340 -0.002 0.000 0.289 391 L C -1.747 175.111 176.870 -0.020 0.000 1.044 391 L CA -2.062 52.658 54.840 -0.200 0.000 0.807 391 L CB 1.168 42.884 42.059 -0.571 0.000 1.192 391 L HN 0.352 nan 8.230 nan 0.000 0.425 392 P HA 0.167 nan 4.420 nan 0.000 0.231 392 P C -0.485 176.896 177.300 0.136 0.000 1.756 392 P CA 0.514 63.682 63.100 0.113 0.000 0.990 392 P CB 0.290 32.091 31.700 0.167 0.000 1.973 393 I N -1.171 119.482 120.570 0.138 0.000 2.984 393 I HA 0.234 4.403 4.170 -0.002 0.000 0.303 393 I C -0.916 175.267 176.117 0.111 0.000 1.381 393 I CA -1.207 60.181 61.300 0.147 0.000 0.988 393 I CB 3.018 41.127 38.000 0.183 0.000 1.307 393 I HN -0.157 nan 8.210 nan 0.000 0.460 394 Q N 4.733 124.558 119.800 0.041 0.000 2.313 394 Q HA 0.089 4.428 4.340 -0.002 0.000 0.266 394 Q C 0.745 176.559 176.000 -0.310 0.000 0.989 394 Q CA 0.168 55.930 55.803 -0.068 0.000 0.890 394 Q CB 1.458 30.189 28.738 -0.012 0.000 1.200 394 Q HN 0.635 nan 8.270 nan 0.000 0.396 395 K N 3.079 123.085 120.400 -0.657 0.000 2.015 395 K HA -0.307 4.012 4.320 -0.002 0.000 0.220 395 K C 1.239 177.535 176.600 -0.507 0.000 1.055 395 K CA 2.443 57.997 56.287 -1.222 0.000 0.951 395 K CB 0.143 32.208 32.500 -0.724 0.000 0.725 395 K HN 0.603 nan 8.250 nan 0.000 0.449 396 E N -0.153 119.926 120.200 -0.200 0.000 2.058 396 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 396 E C 2.021 178.621 176.600 0.000 0.000 0.997 396 E CA 2.019 58.392 56.400 -0.045 0.000 0.801 396 E CB -0.520 29.194 29.700 0.023 0.000 0.746 396 E HN 0.397 nan 8.360 nan 0.000 0.450 397 T N 0.500 115.086 114.554 0.054 0.000 2.684 397 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 397 T C 1.358 176.212 174.700 0.257 0.000 1.036 397 T CA 1.318 63.544 62.100 0.211 0.000 1.148 397 T CB -0.482 68.494 68.868 0.180 0.000 0.863 397 T HN 0.412 nan 8.240 nan 0.000 0.436 398 W N 2.035 123.300 121.300 -0.058 0.000 2.335 398 W HA -0.152 4.507 4.660 -0.001 0.000 0.311 398 W C 1.903 178.384 176.519 -0.063 0.000 1.213 398 W CA 1.462 58.760 57.345 -0.079 0.000 1.274 398 W CB -0.272 29.078 29.460 -0.184 0.000 1.148 398 W HN 0.397 nan 8.180 nan 0.000 0.498 399 E N -0.586 119.539 120.200 -0.125 0.000 2.077 399 E HA -0.250 4.098 4.350 -0.002 0.000 0.193 399 E C 2.239 178.660 176.600 -0.298 0.000 0.989 399 E CA 2.391 58.597 56.400 -0.323 0.000 0.800 399 E CB -0.494 28.851 29.700 -0.591 0.000 0.746 399 E HN 0.201 nan 8.360 nan 0.000 0.452 400 T N -1.840 112.569 114.554 -0.242 0.000 2.951 400 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 400 T C 1.216 175.563 174.700 -0.589 0.000 1.073 400 T CA 0.978 62.837 62.100 -0.402 0.000 1.134 400 T CB -0.117 68.489 68.868 -0.436 0.000 0.884 400 T HN 0.321 nan 8.240 nan 0.000 0.479 401 W N -0.104 121.054 121.300 -0.237 0.000 2.915 401 W HA 0.355 5.013 4.660 -0.002 0.000 0.276 401 W C 2.058 178.346 176.519 -0.384 0.000 1.215 401 W CA -0.812 56.387 57.345 -0.244 0.000 1.514 401 W CB -0.057 29.360 29.460 -0.071 0.000 1.017 401 W HN 0.328 nan 8.180 nan 0.000 0.598 402 W N 1.494 122.424 121.300 -0.615 0.000 2.350 402 W HA -0.176 4.483 4.660 -0.002 0.000 0.289 402 W C 1.354 177.609 176.519 -0.440 0.000 1.215 402 W CA 2.125 58.947 57.345 -0.873 0.000 1.236 402 W CB -1.909 26.439 29.460 -1.854 0.000 1.130 402 W HN -0.092 nan 8.180 nan 0.000 0.541 403 T N -0.779 112.996 114.554 -1.299 0.000 2.995 403 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 403 T C 1.421 175.798 174.700 -0.539 0.000 1.091 403 T CA 1.312 62.731 62.100 -1.136 0.000 1.128 403 T CB -0.407 67.735 68.868 -1.211 0.000 0.891 403 T HN 0.005 nan 8.240 nan 0.000 0.492 404 E N 0.986 120.859 120.200 -0.546 0.000 2.204 404 E HA -0.065 4.284 4.350 -0.002 0.000 0.195 404 E C 0.858 177.036 176.600 -0.703 0.000 0.990 404 E CA 1.140 57.142 56.400 -0.663 0.000 0.821 404 E CB -0.185 28.934 29.700 -0.968 0.000 0.750 404 E HN 0.808 nan 8.360 nan 0.000 0.477 405 Y N -2.655 117.624 120.300 -0.036 0.000 2.448 405 Y HA 0.162 4.711 4.550 -0.002 0.000 0.257 405 Y C 0.814 176.700 175.900 -0.023 0.000 1.089 405 Y CA -1.130 56.954 58.100 -0.027 0.000 1.245 405 Y CB -0.061 38.387 38.460 -0.020 0.000 1.282 405 Y HN -0.004 nan 8.280 nan 0.000 0.529 406 W N 3.864 125.104 121.300 -0.100 0.000 2.223 406 W HA 0.059 4.717 4.660 -0.002 0.000 0.334 406 W C 0.222 176.659 176.519 -0.137 0.000 1.334 406 W CA 1.108 58.397 57.345 -0.092 0.000 1.246 406 W CB 0.878 30.246 29.460 -0.153 0.000 1.184 406 W HN 0.318 nan 8.180 nan 0.000 0.563 407 Q N 3.150 122.600 119.800 -0.583 0.000 2.171 407 Q HA 0.163 4.501 4.340 -0.002 0.000 0.250 407 Q C 0.619 176.304 176.000 -0.524 0.000 0.791 407 Q CA -0.174 55.376 55.803 -0.422 0.000 0.950 407 Q CB 1.057 29.566 28.738 -0.382 0.000 1.151 407 Q HN 0.432 nan 8.270 nan 0.000 0.480 408 A N 1.003 123.264 122.820 -0.931 0.000 2.327 408 A HA 0.215 4.534 4.320 -0.002 0.000 0.255 408 A C 1.170 178.468 177.584 -0.477 0.000 1.099 408 A CA 0.423 51.876 52.037 -0.972 0.000 0.801 408 A CB 0.245 18.042 19.000 -2.005 0.000 1.062 408 A HN 0.271 nan 8.150 nan 0.000 0.496 409 T N -2.282 111.944 114.554 -0.548 0.000 3.081 409 T HA 0.158 4.507 4.350 -0.002 0.000 0.250 409 T C 0.414 175.182 174.700 0.113 0.000 1.100 409 T CA 0.108 62.138 62.100 -0.116 0.000 1.038 409 T CB -0.322 68.529 68.868 -0.028 0.000 0.962 409 T HN 0.682 nan 8.240 nan 0.000 0.516 410 W N 0.521 122.068 121.300 0.412 0.000 2.762 410 W HA 0.776 5.435 4.660 -0.002 0.000 0.355 410 W C -1.300 175.531 176.519 0.520 0.000 1.124 410 W CA -1.878 55.711 57.345 0.406 0.000 1.141 410 W CB 0.765 30.460 29.460 0.392 0.000 1.432 410 W HN -0.138 nan 8.180 nan 0.000 0.586 411 I N 2.860 123.867 120.570 0.727 0.000 2.478 411 I HA 0.237 4.406 4.170 -0.002 0.000 0.287 411 I C -2.132 174.095 176.117 0.184 0.000 1.042 411 I CA -2.228 59.308 61.300 0.392 0.000 1.067 411 I CB 2.131 40.123 38.000 -0.012 0.000 1.233 411 I HN -0.040 nan 8.210 nan 0.000 0.431 412 P HA 0.250 nan 4.420 nan 0.000 0.276 412 P C -0.673 176.460 177.300 -0.279 0.000 1.252 412 P CA -0.467 62.675 63.100 0.070 0.000 0.802 412 P CB 0.937 32.857 31.700 0.368 0.000 1.035 413 E N 0.403 120.498 120.200 -0.175 0.000 2.360 413 E HA 0.295 4.644 4.350 -0.002 0.000 0.269 413 E C -0.966 175.531 176.600 -0.173 0.000 1.022 413 E CA 0.326 56.551 56.400 -0.292 0.000 0.887 413 E CB 0.140 29.755 29.700 -0.142 0.000 0.990 413 E HN 0.326 nan 8.360 nan 0.000 0.426 414 W N 1.669 122.862 121.300 -0.178 0.000 3.032 414 W HA 0.622 5.281 4.660 -0.002 0.000 0.335 414 W C -0.697 175.500 176.519 -0.537 0.000 1.154 414 W CA -0.965 56.149 57.345 -0.384 0.000 1.204 414 W CB 0.461 29.534 29.460 -0.645 0.000 1.416 414 W HN 0.308 nan 8.180 nan 0.000 0.521 415 E N 0.908 120.921 120.200 -0.312 0.000 2.281 415 E HA 0.661 5.010 4.350 -0.002 0.000 0.262 415 E C -1.555 174.619 176.600 -0.711 0.000 0.933 415 E CA -1.191 54.979 56.400 -0.383 0.000 0.809 415 E CB 2.096 31.719 29.700 -0.129 0.000 1.242 415 E HN 0.320 nan 8.360 nan 0.000 0.418 416 F N 0.961 120.909 119.950 -0.004 0.000 2.482 416 F HA 0.467 4.993 4.527 -0.002 0.000 0.331 416 F C -0.083 175.715 175.800 -0.004 0.000 1.115 416 F CA -0.871 57.102 58.000 -0.046 0.000 0.955 416 F CB 1.484 40.457 39.000 -0.044 0.000 1.136 416 F HN 0.135 nan 8.300 nan 0.000 0.452 417 V N -0.522 119.475 119.914 0.139 0.000 3.160 417 V HA 0.633 4.752 4.120 -0.002 0.000 0.310 417 V C -1.116 175.026 176.094 0.081 0.000 1.181 417 V CA -1.122 61.233 62.300 0.091 0.000 1.047 417 V CB 2.208 34.063 31.823 0.054 0.000 1.068 417 V HN 0.605 nan 8.190 nan 0.000 0.441 418 N N 1.364 120.102 118.700 0.063 0.000 2.437 418 N HA 0.332 5.071 4.740 -0.002 0.000 0.243 418 N C -0.128 175.401 175.510 0.033 0.000 1.041 418 N CA -0.137 52.940 53.050 0.045 0.000 0.940 418 N CB 1.143 39.652 38.487 0.037 0.000 1.133 418 N HN 0.862 nan 8.380 nan 0.000 0.506 419 T N 4.043 118.614 114.554 0.028 0.000 2.765 419 T HA 0.089 4.438 4.350 -0.002 0.000 0.284 419 T C -2.093 172.592 174.700 -0.025 0.000 0.946 419 T CA -0.474 61.633 62.100 0.012 0.000 1.185 419 T CB -0.044 68.834 68.868 0.016 0.000 0.887 419 T HN 0.222 nan 8.240 nan 0.000 0.532 420 P HA 0.074 nan 4.420 nan 0.000 0.261 420 P C -1.597 175.603 177.300 -0.167 0.000 1.183 420 P CA -1.243 61.807 63.100 -0.082 0.000 0.761 420 P CB 0.238 31.897 31.700 -0.068 0.000 0.785 421 P HA -0.100 nan 4.420 nan 0.000 0.226 421 P C 0.781 177.889 177.300 -0.319 0.000 1.146 421 P CA 1.154 64.141 63.100 -0.189 0.000 0.773 421 P CB 0.232 31.848 31.700 -0.140 0.000 0.772 422 L N -1.821 119.101 121.223 -0.502 0.000 2.537 422 L HA 0.058 4.396 4.340 -0.002 0.000 0.224 422 L C 2.490 178.474 176.870 -1.476 0.000 1.065 422 L CA 0.242 54.513 54.840 -0.948 0.000 0.860 422 L CB -0.337 41.127 42.059 -0.991 0.000 1.086 422 L HN -0.293 nan 8.230 nan 0.000 0.482 423 V N 0.587 119.944 119.914 -0.928 0.000 2.469 423 V HA -0.356 3.763 4.120 -0.002 0.000 0.251 423 V C 2.545 178.521 176.094 -0.198 0.000 1.064 423 V CA 2.033 64.084 62.300 -0.415 0.000 1.066 423 V CB -0.575 31.232 31.823 -0.027 0.000 0.667 423 V HN 0.452 nan 8.190 nan 0.000 0.461 424 K N 0.722 120.980 120.400 -0.238 0.000 1.991 424 K HA -0.225 4.093 4.320 -0.002 0.000 0.212 424 K C 2.129 178.658 176.600 -0.119 0.000 1.049 424 K CA 2.330 58.542 56.287 -0.124 0.000 0.932 424 K CB -0.298 32.115 32.500 -0.144 0.000 0.717 424 K HN 0.601 nan 8.250 nan 0.000 0.441 425 L N -2.189 118.888 121.223 -0.243 0.000 2.240 425 L HA 0.025 4.364 4.340 -0.002 0.000 0.211 425 L C 2.117 178.945 176.870 -0.069 0.000 1.106 425 L CA 0.311 55.061 54.840 -0.149 0.000 0.793 425 L CB -0.792 41.172 42.059 -0.158 0.000 0.927 425 L HN 0.145 nan 8.230 nan 0.000 0.446 426 W N 0.899 121.982 121.300 -0.362 0.000 2.335 426 W HA -0.165 4.494 4.660 -0.002 0.000 0.311 426 W C 2.287 178.479 176.519 -0.545 0.000 1.213 426 W CA 0.990 57.903 57.345 -0.720 0.000 1.274 426 W CB -1.223 27.206 29.460 -1.719 0.000 1.148 426 W HN 0.219 nan 8.180 nan 0.000 0.498 427 Y N -0.107 120.196 120.300 0.005 0.000 2.490 427 Y HA 0.086 4.635 4.550 -0.002 0.000 0.281 427 Y C 1.670 177.622 175.900 0.086 0.000 1.174 427 Y CA 0.227 58.397 58.100 0.118 0.000 1.295 427 Y CB -0.759 37.772 38.460 0.119 0.000 1.062 427 Y HN -0.026 nan 8.280 nan 0.000 0.522 428 Q N 0.000 119.891 119.800 0.152 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 428 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481