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 3h0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLWKKSLSEL RELLKRGEVS PKEVVESFYD RYNQTEEKVK AYITPLYGKA DATA SEQUENCE LKQAESLKER ELPLFGIPIA VKDNILVEGE KTTCASKILE NFVAPYDATV DATA SEQUENCE IERLKKAGAL IVGKTNLDEF AMGSSTEYSA FFPTKNPWDL ERVPGGSSGG DATA SEQUENCE SAASVAVLSA PVSLGSDTGG SIRQPASFCG VIGIKPTYGR VSRYGLVAFA DATA SEQUENCE SSLDQIGVFG RRTEDVALVL EVISGWDEKD STSAKVPVPE WSEEVKKEVK DATA SEQUENCE GLKIGLPKEF FEYELQPQVK EAFENFIKEL EKEGFEIKEV SLPHVKYSIP DATA SEQUENCE TYYIIAPSEA SSNLARYDGV RYGYRAKEYK DIFEMYARTR DEGFGPEVKR DATA SEQUENCE RIMLGTFALS AGYYDAYYLK AQKVRRLITN DFLKAFEEVD VIASPTTPTL DATA SEQUENCE PFKFGERLEN PIEMYLSDIL TVPANLAGLP AISIPIAWKD GLPVGGQLIG DATA SEQUENCE KHWDETTLLQ ISYLWEQKFK HYEKIPLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.010 176.300 -0.483 0.000 1.140 1 M CA 0.000 55.055 55.300 -0.408 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.481 0.000 1.302 2 L N 0.255 121.266 121.223 -0.353 0.000 3.428 2 L HA -0.331 4.011 4.340 0.002 0.000 0.267 2 L C 1.032 177.707 176.870 -0.325 0.000 4.235 2 L CA 3.220 57.921 54.840 -0.232 0.000 1.105 2 L CB -1.631 40.356 42.059 -0.120 0.000 3.396 2 L HN 0.724 nan 8.230 nan 0.000 0.847 3 W N 0.368 121.360 121.300 -0.514 0.000 2.611 3 W HA -0.006 4.655 4.660 0.002 0.000 0.251 3 W C 1.670 178.000 176.519 -0.316 0.000 1.265 3 W CA 1.016 57.744 57.345 -1.028 0.000 1.295 3 W CB -0.661 28.152 29.460 -1.079 0.000 1.129 3 W HN 0.469 nan 8.180 nan 0.000 0.630 4 K N 1.302 121.264 120.400 -0.730 0.000 2.444 4 K HA 0.049 4.371 4.320 0.002 0.000 0.193 4 K C 0.490 176.997 176.600 -0.155 0.000 1.024 4 K CA 0.228 56.196 56.287 -0.532 0.000 1.077 4 K CB 0.119 32.108 32.500 -0.852 0.000 0.833 4 K HN -0.078 nan 8.250 nan 0.000 0.517 5 K N 0.924 121.279 120.400 -0.074 0.000 2.098 5 K HA 0.118 4.440 4.320 0.002 0.000 0.258 5 K C 0.131 176.815 176.600 0.141 0.000 0.973 5 K CA -0.415 55.887 56.287 0.026 0.000 0.898 5 K CB 1.724 34.228 32.500 0.007 0.000 1.057 5 K HN 0.051 nan 8.250 nan 0.000 0.447 6 S N 1.288 117.053 115.700 0.108 0.000 2.655 6 S HA 0.176 4.648 4.470 0.002 0.000 0.265 6 S C 1.404 176.083 174.600 0.131 0.000 1.240 6 S CA -0.706 57.567 58.200 0.121 0.000 0.986 6 S CB 0.359 63.589 63.200 0.050 0.000 0.985 6 S HN 0.558 nan 8.310 nan 0.000 0.562 7 L N 0.749 122.048 121.223 0.126 0.000 2.201 7 L HA -0.061 4.280 4.340 0.002 0.000 0.212 7 L C 2.671 179.602 176.870 0.103 0.000 1.105 7 L CA 0.938 55.850 54.840 0.122 0.000 0.775 7 L CB -1.047 41.078 42.059 0.110 0.000 0.913 7 L HN 0.719 nan 8.230 nan 0.000 0.440 8 S N 0.022 115.772 115.700 0.083 0.000 2.357 8 S HA -0.143 4.328 4.470 0.002 0.000 0.221 8 S C 1.788 176.430 174.600 0.070 0.000 1.031 8 S CA 1.090 59.332 58.200 0.070 0.000 0.982 8 S CB -0.108 63.125 63.200 0.055 0.000 0.853 8 S HN 0.474 nan 8.310 nan 0.000 0.458 9 E N 0.916 121.155 120.200 0.066 0.000 2.051 9 E HA -0.099 4.253 4.350 0.002 0.000 0.192 9 E C 1.900 178.546 176.600 0.078 0.000 0.991 9 E CA 0.858 57.294 56.400 0.060 0.000 0.799 9 E CB -0.240 29.488 29.700 0.046 0.000 0.748 9 E HN 0.192 nan 8.360 nan 0.000 0.449 10 L N 0.867 122.153 121.223 0.105 0.000 2.056 10 L HA -0.143 4.198 4.340 0.002 0.000 0.207 10 L C 2.451 179.402 176.870 0.134 0.000 1.078 10 L CA 1.590 56.507 54.840 0.129 0.000 0.749 10 L CB -0.612 41.551 42.059 0.174 0.000 0.901 10 L HN 0.029 nan 8.230 nan 0.000 0.433 11 R N -0.227 120.350 120.500 0.129 0.000 2.073 11 R HA -0.210 4.131 4.340 0.002 0.000 0.234 11 R C 2.257 178.628 176.300 0.118 0.000 1.134 11 R CA 1.800 57.985 56.100 0.142 0.000 0.952 11 R CB -0.246 30.127 30.300 0.121 0.000 0.850 11 R HN 0.412 nan 8.270 nan 0.000 0.433 12 E N -0.063 120.189 120.200 0.087 0.000 2.085 12 E HA -0.197 4.154 4.350 0.002 0.000 0.194 12 E C 1.847 178.488 176.600 0.069 0.000 0.994 12 E CA 1.177 57.617 56.400 0.066 0.000 0.801 12 E CB 0.037 29.768 29.700 0.051 0.000 0.743 12 E HN 0.239 nan 8.360 nan 0.000 0.453 13 L N 0.324 121.595 121.223 0.079 0.000 2.083 13 L HA -0.169 4.173 4.340 0.002 0.000 0.209 13 L C 2.168 179.104 176.870 0.110 0.000 1.083 13 L CA 1.354 56.242 54.840 0.081 0.000 0.752 13 L CB -0.409 41.696 42.059 0.077 0.000 0.899 13 L HN 0.221 nan 8.230 nan 0.000 0.433 14 L N -1.173 120.144 121.223 0.156 0.000 2.131 14 L HA -0.134 4.208 4.340 0.002 0.000 0.206 14 L C 2.548 179.526 176.870 0.179 0.000 1.087 14 L CA 0.878 55.868 54.840 0.250 0.000 0.767 14 L CB -0.402 41.897 42.059 0.400 0.000 0.917 14 L HN 0.214 nan 8.230 nan 0.000 0.441 15 K N 0.729 121.187 120.400 0.097 0.000 2.097 15 K HA -0.117 4.204 4.320 0.002 0.000 0.205 15 K C 1.559 178.156 176.600 -0.005 0.000 1.050 15 K CA 1.203 57.488 56.287 -0.002 0.000 0.938 15 K CB 0.179 32.683 32.500 0.006 0.000 0.718 15 K HN 0.193 nan 8.250 nan 0.000 0.442 16 R N -0.794 119.723 120.500 0.027 0.000 2.426 16 R HA 0.110 4.452 4.340 0.002 0.000 0.263 16 R C 0.762 177.082 176.300 0.034 0.000 0.961 16 R CA 0.457 56.571 56.100 0.022 0.000 1.086 16 R CB 0.546 30.860 30.300 0.023 0.000 1.186 16 R HN 0.465 nan 8.270 nan 0.000 0.537 17 G N 1.047 109.878 108.800 0.052 0.000 2.196 17 G HA2 -0.398 3.564 3.960 0.002 0.000 0.268 17 G HA3 -0.398 3.564 3.960 0.002 0.000 0.268 17 G C 0.781 175.720 174.900 0.065 0.000 0.975 17 G CA 0.848 45.987 45.100 0.064 0.000 0.648 17 G HN 0.478 nan 8.290 nan 0.000 0.538 18 E N -0.925 119.311 120.200 0.059 0.000 2.209 18 E HA 0.193 4.545 4.350 0.002 0.000 0.196 18 E C 1.251 177.887 176.600 0.059 0.000 0.993 18 E CA 1.242 57.672 56.400 0.050 0.000 0.819 18 E CB 0.239 29.965 29.700 0.042 0.000 0.745 18 E HN 0.671 nan 8.360 nan 0.000 0.477 19 V N -0.406 119.557 119.914 0.082 0.000 3.078 19 V HA 0.428 4.549 4.120 0.002 0.000 0.311 19 V C -1.075 175.090 176.094 0.118 0.000 1.138 19 V CA -0.564 61.789 62.300 0.088 0.000 1.007 19 V CB 2.279 34.152 31.823 0.083 0.000 1.045 19 V HN 0.127 nan 8.190 nan 0.000 0.432 20 S N 3.918 119.680 115.700 0.103 0.000 2.621 20 S HA 0.672 5.143 4.470 0.002 0.000 0.302 20 S C -2.177 172.461 174.600 0.063 0.000 1.093 20 S CA -1.271 56.994 58.200 0.109 0.000 1.017 20 S CB 1.724 64.978 63.200 0.090 0.000 1.077 20 S HN 0.583 nan 8.310 nan 0.000 0.517 21 P HA -0.131 nan 4.420 nan 0.000 0.216 21 P C 1.290 178.589 177.300 -0.001 0.000 1.153 21 P CA 1.343 64.379 63.100 -0.106 0.000 0.858 21 P CB 0.068 31.619 31.700 -0.249 0.000 0.789 22 K N 0.004 120.420 120.400 0.027 0.000 2.057 22 K HA -0.194 4.127 4.320 0.002 0.000 0.207 22 K C 1.990 178.644 176.600 0.090 0.000 1.049 22 K CA 1.550 57.873 56.287 0.060 0.000 0.931 22 K CB -0.221 32.312 32.500 0.055 0.000 0.714 22 K HN 0.071 nan 8.250 nan 0.000 0.440 23 E N -0.220 120.029 120.200 0.082 0.000 2.047 23 E HA -0.166 4.185 4.350 0.002 0.000 0.191 23 E C 1.920 178.595 176.600 0.125 0.000 0.987 23 E CA 1.522 57.975 56.400 0.089 0.000 0.799 23 E CB 0.033 29.776 29.700 0.072 0.000 0.752 23 E HN 0.085 nan 8.360 nan 0.000 0.449 24 V N 0.921 120.921 119.914 0.144 0.000 2.252 24 V HA -0.308 3.814 4.120 0.002 0.000 0.249 24 V C 2.364 178.673 176.094 0.358 0.000 1.056 24 V CA 1.824 64.265 62.300 0.235 0.000 1.022 24 V CB -0.866 31.087 31.823 0.217 0.000 0.641 24 V HN 0.145 nan 8.190 nan 0.000 0.445 25 V N -0.199 119.880 119.914 0.275 0.000 2.332 25 V HA -0.300 3.822 4.120 0.002 0.000 0.248 25 V C 2.452 178.755 176.094 0.348 0.000 1.055 25 V CA 2.242 64.734 62.300 0.320 0.000 1.038 25 V CB -0.839 31.106 31.823 0.203 0.000 0.651 25 V HN 0.593 nan 8.190 nan 0.000 0.450 26 E N 0.040 120.390 120.200 0.250 0.000 2.085 26 E HA -0.236 4.115 4.350 0.002 0.000 0.194 26 E C 2.463 179.156 176.600 0.156 0.000 0.994 26 E CA 1.587 58.105 56.400 0.197 0.000 0.801 26 E CB -0.264 29.501 29.700 0.108 0.000 0.743 26 E HN 0.550 nan 8.360 nan 0.000 0.453 27 S N -0.056 115.735 115.700 0.151 0.000 2.351 27 S HA -0.181 4.291 4.470 0.002 0.000 0.220 27 S C 1.720 176.350 174.600 0.049 0.000 1.035 27 S CA 1.261 59.522 58.200 0.101 0.000 1.031 27 S CB -0.284 62.932 63.200 0.028 0.000 0.928 27 S HN 0.204 nan 8.310 nan 0.000 0.433 28 F N 0.255 120.322 119.950 0.194 0.000 2.234 28 F HA 0.042 4.570 4.527 0.002 0.000 0.299 28 F C 2.253 177.996 175.800 -0.096 0.000 1.087 28 F CA 1.007 59.084 58.000 0.128 0.000 1.340 28 F CB -0.743 38.421 39.000 0.273 0.000 1.031 28 F HN 0.295 nan 8.300 nan 0.000 0.500 29 Y N 1.440 121.621 120.300 -0.198 0.000 2.128 29 Y HA -0.261 4.290 4.550 0.003 0.000 0.284 29 Y C 1.975 177.677 175.900 -0.331 0.000 1.154 29 Y CA 1.698 59.419 58.100 -0.631 0.000 1.149 29 Y CB -1.024 37.232 38.460 -0.340 0.000 0.976 29 Y HN 0.073 nan 8.280 nan 0.000 0.505 30 D N -0.943 119.431 120.400 -0.043 0.000 2.117 30 D HA -0.144 4.497 4.640 0.002 0.000 0.197 30 D C 2.294 178.469 176.300 -0.208 0.000 0.987 30 D CA 1.361 55.276 54.000 -0.141 0.000 0.829 30 D CB -0.135 40.597 40.800 -0.113 0.000 0.961 30 D HN 0.033 nan 8.370 nan 0.000 0.460 31 R N -0.290 120.005 120.500 -0.342 0.000 2.105 31 R HA -0.188 4.154 4.340 0.002 0.000 0.239 31 R C 2.042 178.174 176.300 -0.280 0.000 1.135 31 R CA 1.228 56.986 56.100 -0.570 0.000 0.967 31 R CB -0.999 28.641 30.300 -1.101 0.000 0.861 31 R HN 0.351 nan 8.270 nan 0.000 0.442 32 Y N 0.753 120.902 120.300 -0.251 0.000 2.128 32 Y HA -0.202 4.349 4.550 0.002 0.000 0.284 32 Y C 1.426 177.249 175.900 -0.127 0.000 1.154 32 Y CA 2.421 60.424 58.100 -0.162 0.000 1.149 32 Y CB -0.636 37.613 38.460 -0.352 0.000 0.976 32 Y HN 0.239 nan 8.280 nan 0.000 0.505 33 N N -0.159 118.363 118.700 -0.298 0.000 2.223 33 N HA -0.180 4.562 4.740 0.002 0.000 0.185 33 N C 1.717 177.047 175.510 -0.300 0.000 1.016 33 N CA 1.380 54.219 53.050 -0.350 0.000 0.863 33 N CB -0.166 38.206 38.487 -0.191 0.000 0.983 33 N HN 0.554 nan 8.380 nan 0.000 0.429 34 Q N -0.585 119.059 119.800 -0.259 0.000 2.084 34 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 34 Q C 1.838 177.707 176.000 -0.218 0.000 0.978 34 Q CA 1.845 57.515 55.803 -0.221 0.000 0.844 34 Q CB -0.085 28.511 28.738 -0.236 0.000 0.898 34 Q HN 0.602 nan 8.270 nan 0.000 0.426 35 T N -3.129 111.279 114.554 -0.243 0.000 2.999 35 T HA 0.045 4.397 4.350 0.002 0.000 0.247 35 T C 1.597 176.191 174.700 -0.177 0.000 1.012 35 T CA 0.375 62.366 62.100 -0.183 0.000 1.048 35 T CB 0.085 68.864 68.868 -0.147 0.000 1.020 35 T HN 0.002 nan 8.240 nan 0.000 0.478 36 E N 2.196 122.225 120.200 -0.285 0.000 2.130 36 E HA -0.194 4.158 4.350 0.002 0.000 0.196 36 E C 2.048 178.547 176.600 -0.169 0.000 0.998 36 E CA 1.679 57.933 56.400 -0.244 0.000 0.806 36 E CB -0.368 28.940 29.700 -0.652 0.000 0.738 36 E HN 0.748 nan 8.360 nan 0.000 0.459 37 E N -0.219 119.860 120.200 -0.203 0.000 2.153 37 E HA -0.239 4.112 4.350 0.002 0.000 0.194 37 E C 1.686 178.216 176.600 -0.117 0.000 0.988 37 E CA 1.246 57.552 56.400 -0.158 0.000 0.811 37 E CB 0.063 29.673 29.700 -0.151 0.000 0.746 37 E HN 0.166 nan 8.360 nan 0.000 0.466 38 K N -0.419 119.921 120.400 -0.100 0.000 2.044 38 K HA -0.026 4.295 4.320 0.002 0.000 0.204 38 K C 2.108 178.688 176.600 -0.033 0.000 1.045 38 K CA 1.006 57.252 56.287 -0.068 0.000 0.951 38 K CB 0.155 32.614 32.500 -0.068 0.000 0.738 38 K HN -0.036 nan 8.250 nan 0.000 0.443 39 V N 1.025 120.929 119.914 -0.017 0.000 2.255 39 V HA -0.154 3.967 4.120 0.002 0.000 0.243 39 V C 0.325 176.477 176.094 0.097 0.000 1.038 39 V CA 1.145 63.470 62.300 0.042 0.000 1.008 39 V CB -0.549 31.306 31.823 0.053 0.000 0.645 39 V HN 0.411 nan 8.190 nan 0.000 0.449 40 K N -0.765 119.696 120.400 0.101 0.000 3.239 40 K HA -0.226 4.096 4.320 0.002 0.000 0.270 40 K C 0.864 177.672 176.600 0.347 0.000 1.049 40 K CA 0.331 56.732 56.287 0.189 0.000 0.769 40 K CB -1.661 30.905 32.500 0.109 0.000 1.305 40 K HN 0.521 nan 8.250 nan 0.000 0.469 41 A N -0.299 122.698 122.820 0.294 0.000 1.930 41 A HA -0.063 4.259 4.320 0.002 0.000 0.217 41 A C 0.456 178.106 177.584 0.111 0.000 1.175 41 A CA 1.124 53.247 52.037 0.144 0.000 0.627 41 A CB -0.087 18.927 19.000 0.023 0.000 0.815 41 A HN 0.388 nan 8.150 nan 0.000 0.443 42 Y N -1.475 118.993 120.300 0.281 0.000 2.387 42 Y HA 0.507 5.058 4.550 0.003 0.000 0.330 42 Y C 1.095 177.204 175.900 0.348 0.000 1.133 42 Y CA -0.629 57.604 58.100 0.222 0.000 1.152 42 Y CB 1.141 39.680 38.460 0.132 0.000 1.215 42 Y HN 0.009 nan 8.280 nan 0.000 0.466 43 I N 0.447 121.238 120.570 0.368 0.000 2.429 43 I HA -0.028 4.144 4.170 0.002 0.000 0.247 43 I C -0.009 176.256 176.117 0.247 0.000 1.099 43 I CA 0.994 62.492 61.300 0.331 0.000 1.422 43 I CB 0.263 38.388 38.000 0.209 0.000 1.112 43 I HN 0.544 nan 8.210 nan 0.000 0.430 44 T N 3.191 117.858 114.554 0.188 0.000 3.038 44 T HA 0.303 4.654 4.350 0.002 0.000 0.344 44 T C -2.601 172.105 174.700 0.011 0.000 1.054 44 T CA -1.179 60.970 62.100 0.081 0.000 1.092 44 T CB 1.418 70.306 68.868 0.034 0.000 1.031 44 T HN -0.091 nan 8.240 nan 0.000 0.482 45 P HA 0.296 nan 4.420 nan 0.000 0.271 45 P C -0.134 176.947 177.300 -0.366 0.000 1.216 45 P CA -0.349 62.484 63.100 -0.445 0.000 0.771 45 P CB 1.123 32.535 31.700 -0.480 0.000 0.864 46 L N 1.973 122.878 121.223 -0.529 0.000 3.229 46 L HA 0.211 4.552 4.340 0.002 0.000 0.286 46 L C 1.433 178.062 176.870 -0.401 0.000 1.239 46 L CA -0.173 54.452 54.840 -0.358 0.000 1.035 46 L CB -0.187 41.714 42.059 -0.264 0.000 1.408 46 L HN 0.246 nan 8.230 nan 0.000 0.593 47 Y N 1.035 121.008 120.300 -0.545 0.000 2.151 47 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 47 Y C 2.559 178.247 175.900 -0.354 0.000 1.166 47 Y CA 1.769 59.504 58.100 -0.608 0.000 1.163 47 Y CB -0.511 37.136 38.460 -1.354 0.000 0.974 47 Y HN 0.275 nan 8.280 nan 0.000 0.511 48 G N -0.043 108.689 108.800 -0.113 0.000 2.491 48 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 48 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 48 G C 1.669 176.575 174.900 0.011 0.000 1.180 48 G CA 1.244 46.370 45.100 0.044 0.000 0.774 48 G HN 0.316 nan 8.290 nan 0.000 0.562 49 K N 0.621 120.993 120.400 -0.045 0.000 2.147 49 K HA 0.060 4.381 4.320 0.002 0.000 0.205 49 K C 2.792 179.367 176.600 -0.042 0.000 1.049 49 K CA 1.098 57.359 56.287 -0.043 0.000 0.936 49 K CB -0.250 32.211 32.500 -0.065 0.000 0.722 49 K HN 0.242 nan 8.250 nan 0.000 0.446 50 A N 1.213 123.992 122.820 -0.067 0.000 1.898 50 A HA -0.132 4.189 4.320 0.002 0.000 0.216 50 A C 1.950 179.532 177.584 -0.003 0.000 1.181 50 A CA 0.846 52.848 52.037 -0.058 0.000 0.620 50 A CB -0.457 18.480 19.000 -0.104 0.000 0.819 50 A HN 0.248 nan 8.150 nan 0.000 0.442 51 L N 0.120 121.365 121.223 0.038 0.000 1.997 51 L HA -0.225 4.116 4.340 0.002 0.000 0.216 51 L C 2.362 179.258 176.870 0.043 0.000 1.074 51 L CA 2.243 57.127 54.840 0.073 0.000 0.763 51 L CB -0.832 41.298 42.059 0.119 0.000 0.890 51 L HN 0.389 nan 8.230 nan 0.000 0.434 52 K N -1.277 119.141 120.400 0.031 0.000 2.057 52 K HA -0.184 4.138 4.320 0.002 0.000 0.207 52 K C 2.033 178.640 176.600 0.012 0.000 1.049 52 K CA 1.367 57.667 56.287 0.021 0.000 0.931 52 K CB -0.114 32.395 32.500 0.015 0.000 0.714 52 K HN 0.465 nan 8.250 nan 0.000 0.440 53 Q N -0.249 119.551 119.800 0.000 0.000 2.224 53 Q HA -0.065 4.277 4.340 0.002 0.000 0.203 53 Q C 2.003 177.998 176.000 -0.008 0.000 0.970 53 Q CA 1.052 56.851 55.803 -0.007 0.000 0.865 53 Q CB 0.012 28.737 28.738 -0.022 0.000 0.922 53 Q HN 0.313 nan 8.270 nan 0.000 0.445 54 A N 1.109 123.923 122.820 -0.010 0.000 1.969 54 A HA -0.205 4.116 4.320 0.002 0.000 0.218 54 A C 1.737 179.324 177.584 0.005 0.000 1.169 54 A CA 1.173 53.196 52.037 -0.023 0.000 0.635 54 A CB -0.251 18.739 19.000 -0.016 0.000 0.810 54 A HN 0.308 nan 8.150 nan 0.000 0.445 55 E N 0.229 120.442 120.200 0.022 0.000 2.110 55 E HA -0.151 4.201 4.350 0.002 0.000 0.193 55 E C 2.113 178.739 176.600 0.044 0.000 0.988 55 E CA 1.462 57.883 56.400 0.036 0.000 0.804 55 E CB -0.119 29.601 29.700 0.033 0.000 0.745 55 E HN 0.792 nan 8.360 nan 0.000 0.458 56 S N 0.030 115.753 115.700 0.038 0.000 2.558 56 S HA 0.056 4.527 4.470 0.002 0.000 0.217 56 S C 0.823 175.465 174.600 0.070 0.000 0.975 56 S CA -0.197 58.031 58.200 0.047 0.000 0.912 56 S CB 0.055 63.276 63.200 0.035 0.000 0.776 56 S HN 0.083 nan 8.310 nan 0.000 0.526 57 L N 1.947 123.214 121.223 0.074 0.000 2.315 57 L HA 0.351 4.693 4.340 0.002 0.000 0.283 57 L C 0.937 177.975 176.870 0.279 0.000 1.089 57 L CA -0.106 54.810 54.840 0.128 0.000 0.833 57 L CB 0.849 42.904 42.059 -0.008 0.000 1.170 57 L HN 0.228 nan 8.230 nan 0.000 0.442 58 K N 2.164 122.749 120.400 0.309 0.000 2.485 58 K HA 0.069 4.390 4.320 0.002 0.000 0.200 58 K C 0.132 176.793 176.600 0.102 0.000 1.352 58 K CA -0.164 56.268 56.287 0.242 0.000 0.953 58 K CB 0.617 33.185 32.500 0.114 0.000 1.387 58 K HN 0.512 nan 8.250 nan 0.000 0.512 59 E N 2.453 122.697 120.200 0.074 0.000 2.238 59 E HA -0.023 4.329 4.350 0.002 0.000 0.264 59 E C 0.335 176.679 176.600 -0.427 0.000 1.136 59 E CA -0.054 56.284 56.400 -0.103 0.000 0.929 59 E CB 0.450 30.143 29.700 -0.012 0.000 1.010 59 E HN 0.099 nan 8.360 nan 0.000 0.440 60 R N 3.152 123.180 120.500 -0.786 0.000 2.193 60 R HA -0.064 4.277 4.340 0.002 0.000 0.213 60 R C 1.593 177.570 176.300 -0.539 0.000 1.055 60 R CA 0.737 56.008 56.100 -1.381 0.000 0.995 60 R CB 0.138 29.876 30.300 -0.936 0.000 0.893 60 R HN 0.541 nan 8.270 nan 0.000 0.459 61 E N 0.512 120.556 120.200 -0.259 0.000 2.502 61 E HA -0.032 4.320 4.350 0.002 0.000 0.194 61 E C -0.437 176.155 176.600 -0.014 0.000 1.062 61 E CA -0.184 56.157 56.400 -0.098 0.000 0.867 61 E CB 0.321 29.978 29.700 -0.071 0.000 0.888 61 E HN -0.004 nan 8.360 nan 0.000 0.510 62 L N 1.388 122.625 121.223 0.024 0.000 2.559 62 L HA 0.001 4.342 4.340 0.002 0.000 0.274 62 L C -1.636 175.314 176.870 0.133 0.000 1.205 62 L CA -0.969 53.933 54.840 0.103 0.000 0.907 62 L CB 0.537 42.700 42.059 0.175 0.000 1.153 62 L HN -0.050 nan 8.230 nan 0.000 0.490 63 P HA -0.179 nan 4.420 nan 0.000 0.217 63 P C 0.794 178.162 177.300 0.114 0.000 1.151 63 P CA 1.472 64.626 63.100 0.091 0.000 0.849 63 P CB 0.140 31.883 31.700 0.071 0.000 0.787 64 L N -3.001 118.296 121.223 0.124 0.000 3.141 64 L HA 0.236 4.577 4.340 0.002 0.000 0.267 64 L C 1.361 178.310 176.870 0.131 0.000 1.281 64 L CA -0.468 54.439 54.840 0.112 0.000 1.037 64 L CB -0.426 41.677 42.059 0.073 0.000 1.407 64 L HN -0.144 nan 8.230 nan 0.000 0.566 65 F N 1.926 121.901 119.950 0.042 0.000 2.060 65 F HA -0.327 4.202 4.527 0.002 0.000 0.293 65 F C 1.701 177.529 175.800 0.045 0.000 1.096 65 F CA 2.207 60.231 58.000 0.041 0.000 1.241 65 F CB -0.279 38.745 39.000 0.041 0.000 0.959 65 F HN 0.143 nan 8.300 nan 0.000 0.499 66 G N 0.129 108.727 108.800 -0.338 0.000 3.969 66 G HA2 0.281 4.242 3.960 0.002 0.000 0.291 66 G HA3 0.281 4.242 3.960 0.002 0.000 0.291 66 G C -0.166 174.647 174.900 -0.145 0.000 1.016 66 G CA -0.217 44.612 45.100 -0.451 0.000 0.819 66 G HN 0.171 nan 8.290 nan 0.000 0.493 67 I N 1.932 122.460 120.570 -0.069 0.000 2.396 67 I HA 0.256 4.428 4.170 0.002 0.000 0.289 67 I C -2.357 173.714 176.117 -0.077 0.000 1.056 67 I CA -2.762 58.518 61.300 -0.033 0.000 1.365 67 I CB 0.777 38.779 38.000 0.002 0.000 1.407 67 I HN -0.112 nan 8.210 nan 0.000 0.509 68 P HA 0.335 nan 4.420 nan 0.000 0.271 68 P C -0.568 176.623 177.300 -0.182 0.000 1.218 68 P CA -0.188 62.808 63.100 -0.174 0.000 0.780 68 P CB 1.020 32.567 31.700 -0.254 0.000 0.901 69 I N 1.046 121.533 120.570 -0.139 0.000 2.610 69 I HA 0.621 4.793 4.170 0.002 0.000 0.289 69 I C -1.110 174.960 176.117 -0.078 0.000 1.163 69 I CA -0.867 60.380 61.300 -0.089 0.000 1.044 69 I CB 1.653 39.629 38.000 -0.041 0.000 1.251 69 I HN 0.374 nan 8.210 nan 0.000 0.424 70 A N 6.083 128.872 122.820 -0.052 0.000 2.304 70 A HA 0.819 5.141 4.320 0.002 0.000 0.271 70 A C -0.969 176.586 177.584 -0.049 0.000 1.091 70 A CA -0.398 51.612 52.037 -0.046 0.000 0.812 70 A CB 1.008 19.940 19.000 -0.113 0.000 1.056 70 A HN 0.682 nan 8.150 nan 0.000 0.489 71 V N 1.975 121.854 119.914 -0.059 0.000 2.668 71 V HA 0.260 4.382 4.120 0.002 0.000 0.304 71 V C 0.076 176.142 176.094 -0.046 0.000 1.071 71 V CA -0.846 61.435 62.300 -0.032 0.000 0.894 71 V CB 1.788 33.596 31.823 -0.024 0.000 1.008 71 V HN 1.034 nan 8.190 nan 0.000 0.425 72 K N 2.123 122.510 120.400 -0.021 0.000 2.485 72 K HA 0.010 4.331 4.320 0.002 0.000 0.277 72 K C 0.361 176.945 176.600 -0.027 0.000 0.990 72 K CA 0.136 56.408 56.287 -0.026 0.000 0.994 72 K CB 0.393 32.907 32.500 0.023 0.000 0.906 72 K HN 0.733 nan 8.250 nan 0.000 0.488 73 D N 2.173 122.548 120.400 -0.041 0.000 2.519 73 D HA -0.017 4.625 4.640 0.002 0.000 0.238 73 D C 0.092 176.360 176.300 -0.053 0.000 1.192 73 D CA 0.120 54.099 54.000 -0.036 0.000 0.835 73 D CB -0.144 40.643 40.800 -0.021 0.000 0.975 73 D HN 0.555 nan 8.370 nan 0.000 0.490 74 N N -0.379 118.300 118.700 -0.036 0.000 2.177 74 N HA 0.074 4.816 4.740 0.002 0.000 0.218 74 N C -0.242 175.268 175.510 -0.000 0.000 1.182 74 N CA -0.211 52.826 53.050 -0.023 0.000 0.882 74 N CB -0.030 38.459 38.487 0.002 0.000 1.052 74 N HN 0.095 nan 8.380 nan 0.000 0.519 75 I N 1.118 121.682 120.570 -0.010 0.000 2.354 75 I HA 0.256 4.428 4.170 0.002 0.000 0.292 75 I C -0.393 175.689 176.117 -0.059 0.000 0.989 75 I CA -1.074 60.213 61.300 -0.021 0.000 1.188 75 I CB 1.559 39.559 38.000 0.000 0.000 1.342 75 I HN -0.127 nan 8.210 nan 0.000 0.457 76 L N 7.483 128.633 121.223 -0.123 0.000 2.410 76 L HA 0.223 4.565 4.340 0.002 0.000 0.273 76 L C -0.288 176.477 176.870 -0.174 0.000 1.144 76 L CA 0.315 55.038 54.840 -0.196 0.000 0.863 76 L CB 0.855 42.639 42.059 -0.457 0.000 1.140 76 L HN 0.284 nan 8.230 nan 0.000 0.463 77 V N 3.734 123.569 119.914 -0.132 0.000 2.409 77 V HA 0.288 4.409 4.120 0.002 0.000 0.291 77 V C 0.170 176.193 176.094 -0.118 0.000 1.020 77 V CA -0.927 61.310 62.300 -0.104 0.000 0.848 77 V CB 1.464 33.243 31.823 -0.074 0.000 0.990 77 V HN 0.725 nan 8.190 nan 0.000 0.430 78 E N 3.305 123.442 120.200 -0.105 0.000 2.373 78 E HA 0.369 4.720 4.350 0.002 0.000 0.267 78 E C 1.215 177.765 176.600 -0.083 0.000 1.032 78 E CA 0.889 57.229 56.400 -0.099 0.000 0.889 78 E CB 1.122 30.793 29.700 -0.048 0.000 0.984 78 E HN 1.021 nan 8.360 nan 0.000 0.425 79 G N 3.609 112.349 108.800 -0.099 0.000 2.253 79 G HA2 -0.214 3.748 3.960 0.002 0.000 0.251 79 G HA3 -0.214 3.748 3.960 0.002 0.000 0.251 79 G C -0.009 174.834 174.900 -0.095 0.000 0.998 79 G CA 0.449 45.498 45.100 -0.086 0.000 0.621 79 G HN 0.571 nan 8.290 nan 0.000 0.524 80 E N 0.584 120.723 120.200 -0.102 0.000 2.221 80 E HA 0.487 4.838 4.350 0.002 0.000 0.268 80 E C 0.026 176.568 176.600 -0.096 0.000 0.933 80 E CA -0.911 55.437 56.400 -0.087 0.000 0.809 80 E CB 1.240 30.898 29.700 -0.070 0.000 1.190 80 E HN 0.347 nan 8.360 nan 0.000 0.406 81 K N 0.740 121.102 120.400 -0.062 0.000 2.489 81 K HA 0.107 4.428 4.320 0.002 0.000 0.278 81 K C -0.321 176.293 176.600 0.023 0.000 1.000 81 K CA 0.717 56.990 56.287 -0.022 0.000 1.012 81 K CB 0.277 32.786 32.500 0.014 0.000 0.903 81 K HN 0.262 nan 8.250 nan 0.000 0.485 82 T N 1.928 116.547 114.554 0.108 0.000 2.864 82 T HA 0.102 4.453 4.350 0.002 0.000 0.310 82 T C 0.939 175.729 174.700 0.150 0.000 1.040 82 T CA -0.689 61.486 62.100 0.125 0.000 0.977 82 T CB 1.151 70.096 68.868 0.128 0.000 0.976 82 T HN 0.732 nan 8.240 nan 0.000 0.459 83 T N -1.787 112.805 114.554 0.062 0.000 3.037 83 T HA 0.038 4.389 4.350 0.002 0.000 0.252 83 T C 1.495 176.061 174.700 -0.224 0.000 1.073 83 T CA 0.092 62.208 62.100 0.028 0.000 1.091 83 T CB -0.510 68.489 68.868 0.219 0.000 0.935 83 T HN 0.703 nan 8.240 nan 0.000 0.488 84 C N 1.831 120.978 119.300 -0.254 0.000 4.184 84 C HA -0.023 4.439 4.460 0.002 0.000 0.295 84 C C 1.729 176.404 174.990 -0.525 0.000 1.477 84 C CA 0.290 59.052 59.018 -0.427 0.000 2.037 84 C CB -2.981 24.309 27.740 -0.751 0.000 1.282 84 C HN 1.526 nan 8.230 nan 0.000 0.783 85 A N -0.930 121.627 122.820 -0.439 0.000 2.783 85 A HA -0.069 4.252 4.320 0.002 0.000 0.292 85 A C 0.487 177.510 177.584 -0.936 0.000 1.495 85 A CA 1.428 53.017 52.037 -0.746 0.000 0.787 85 A CB -1.429 17.244 19.000 -0.547 0.000 1.017 85 A HN 2.021 nan 8.150 nan 0.000 0.516 86 S N -1.259 114.006 115.700 -0.725 0.000 2.503 86 S HA 0.596 5.067 4.470 0.002 0.000 0.301 86 S C 1.268 175.725 174.600 -0.239 0.000 1.087 86 S CA -0.467 57.417 58.200 -0.526 0.000 1.042 86 S CB 0.880 63.737 63.200 -0.572 0.000 1.043 86 S HN 0.306 nan 8.310 nan 0.000 0.489 87 K N 2.970 123.276 120.400 -0.156 0.000 2.103 87 K HA -0.027 4.295 4.320 0.002 0.000 0.207 87 K C 1.592 178.110 176.600 -0.135 0.000 1.048 87 K CA 1.188 57.431 56.287 -0.074 0.000 0.930 87 K CB -0.364 32.001 32.500 -0.226 0.000 0.716 87 K HN 0.706 nan 8.250 nan 0.000 0.444 88 I N 0.272 120.733 120.570 -0.182 0.000 3.001 88 I HA -0.198 3.974 4.170 0.002 0.000 0.268 88 I C 0.887 177.022 176.117 0.030 0.000 1.267 88 I CA 0.602 61.839 61.300 -0.104 0.000 1.472 88 I CB 0.309 38.165 38.000 -0.240 0.000 1.089 88 I HN -0.027 nan 8.210 nan 0.000 0.468 89 L N 0.077 121.287 121.223 -0.022 0.000 3.229 89 L HA 0.188 4.529 4.340 0.002 0.000 0.286 89 L C 0.544 177.508 176.870 0.157 0.000 1.239 89 L CA -0.071 54.792 54.840 0.038 0.000 1.035 89 L CB 0.140 42.101 42.059 -0.164 0.000 1.408 89 L HN 0.133 nan 8.230 nan 0.000 0.593 90 E N -1.067 119.251 120.200 0.198 0.000 2.373 90 E HA 0.126 4.478 4.350 0.002 0.000 0.267 90 E C -0.071 176.641 176.600 0.187 0.000 1.032 90 E CA -0.084 56.449 56.400 0.221 0.000 0.889 90 E CB 0.283 30.114 29.700 0.217 0.000 0.984 90 E HN 0.204 nan 8.360 nan 0.000 0.425 91 N N 0.397 119.180 118.700 0.139 0.000 2.965 91 N HA -0.239 4.503 4.740 0.002 0.000 0.232 91 N C -0.689 174.919 175.510 0.162 0.000 0.913 91 N CA 1.029 54.150 53.050 0.118 0.000 0.981 91 N CB -1.687 36.867 38.487 0.111 0.000 1.077 91 N HN 0.612 nan 8.380 nan 0.000 0.589 92 F N 2.978 122.965 119.950 0.062 0.000 2.471 92 F HA 0.387 4.916 4.527 0.003 0.000 0.365 92 F C 0.312 176.118 175.800 0.010 0.000 1.095 92 F CA -0.488 57.543 58.000 0.051 0.000 1.174 92 F CB 0.657 39.681 39.000 0.041 0.000 1.105 92 F HN -0.160 nan 8.300 nan 0.000 0.535 93 V N 7.077 126.608 119.914 -0.638 0.000 2.432 93 V HA 0.470 4.592 4.120 0.002 0.000 0.275 93 V C 0.425 175.934 176.094 -0.974 0.000 1.043 93 V CA -0.688 61.265 62.300 -0.579 0.000 0.925 93 V CB 0.856 32.497 31.823 -0.304 0.000 0.985 93 V HN 0.970 nan 8.190 nan 0.000 0.466 94 A N 7.459 129.907 122.820 -0.620 0.000 2.451 94 A HA 0.479 4.801 4.320 0.002 0.000 0.266 94 A C -1.636 175.779 177.584 -0.280 0.000 1.119 94 A CA -1.012 50.747 52.037 -0.463 0.000 0.786 94 A CB 0.149 19.003 19.000 -0.243 0.000 1.061 94 A HN 0.729 nan 8.150 nan 0.000 0.503 95 P HA 0.108 nan 4.420 nan 0.000 0.249 95 P C -0.644 176.772 177.300 0.193 0.000 1.229 95 P CA 0.896 64.022 63.100 0.044 0.000 0.788 95 P CB -0.155 31.633 31.700 0.146 0.000 1.072 96 Y N -4.059 116.237 120.300 -0.007 0.000 2.656 96 Y HA 0.608 5.159 4.550 0.002 0.000 0.334 96 Y C -1.465 174.452 175.900 0.028 0.000 1.179 96 Y CA -1.961 56.157 58.100 0.031 0.000 1.050 96 Y CB 0.119 38.623 38.460 0.073 0.000 1.308 96 Y HN -0.397 nan 8.280 nan 0.000 0.456 97 D N 2.063 122.507 120.400 0.074 0.000 2.264 97 D HA 0.510 5.152 4.640 0.002 0.000 0.250 97 D C 0.077 176.424 176.300 0.079 0.000 1.113 97 D CA 0.162 54.162 54.000 0.001 0.000 0.871 97 D CB 1.711 42.548 40.800 0.062 0.000 1.167 97 D HN 0.938 nan 8.370 nan 0.000 0.447 98 A N 2.237 125.025 122.820 -0.054 0.000 2.555 98 A HA 0.062 4.384 4.320 0.002 0.000 0.233 98 A C 1.538 179.231 177.584 0.183 0.000 1.060 98 A CA 0.129 52.211 52.037 0.074 0.000 0.759 98 A CB 0.121 19.121 19.000 -0.000 0.000 0.995 98 A HN 0.601 nan 8.150 nan 0.000 0.506 99 T N 1.300 116.021 114.554 0.278 0.000 2.759 99 T HA -0.177 4.174 4.350 0.002 0.000 0.269 99 T C 1.964 176.720 174.700 0.093 0.000 1.042 99 T CA 2.036 64.237 62.100 0.170 0.000 1.140 99 T CB -0.727 68.213 68.868 0.120 0.000 0.864 99 T HN 0.989 nan 8.240 nan 0.000 0.455 100 V N 0.411 120.377 119.914 0.087 0.000 2.407 100 V HA -0.093 4.029 4.120 0.002 0.000 0.248 100 V C 2.307 178.431 176.094 0.050 0.000 1.055 100 V CA 1.214 63.552 62.300 0.064 0.000 1.049 100 V CB -0.940 30.921 31.823 0.064 0.000 0.662 100 V HN 0.335 nan 8.190 nan 0.000 0.455 101 I N 1.314 121.909 120.570 0.043 0.000 2.252 101 I HA -0.201 3.970 4.170 0.002 0.000 0.245 101 I C 2.747 178.882 176.117 0.030 0.000 1.102 101 I CA 2.280 63.594 61.300 0.024 0.000 1.385 101 I CB -1.211 36.790 38.000 0.002 0.000 1.064 101 I HN 0.638 nan 8.210 nan 0.000 0.414 102 E N 1.502 121.730 120.200 0.046 0.000 2.058 102 E HA -0.248 4.103 4.350 0.002 0.000 0.194 102 E C 2.357 178.978 176.600 0.035 0.000 0.997 102 E CA 1.505 57.931 56.400 0.044 0.000 0.801 102 E CB -0.092 29.640 29.700 0.055 0.000 0.746 102 E HN 0.365 nan 8.360 nan 0.000 0.450 103 R N -0.118 120.404 120.500 0.038 0.000 2.148 103 R HA 0.019 4.361 4.340 0.002 0.000 0.223 103 R C 2.530 178.854 176.300 0.040 0.000 1.088 103 R CA 0.859 56.981 56.100 0.037 0.000 0.985 103 R CB -0.080 30.243 30.300 0.039 0.000 0.880 103 R HN 0.309 nan 8.270 nan 0.000 0.451 104 L N 0.471 121.716 121.223 0.038 0.000 2.072 104 L HA -0.152 4.190 4.340 0.002 0.000 0.205 104 L C 2.276 179.162 176.870 0.028 0.000 1.079 104 L CA 1.356 56.216 54.840 0.034 0.000 0.752 104 L CB -0.279 41.795 42.059 0.026 0.000 0.906 104 L HN 0.104 nan 8.230 nan 0.000 0.436 105 K N 0.144 120.557 120.400 0.022 0.000 2.063 105 K HA -0.230 4.091 4.320 0.002 0.000 0.208 105 K C 2.143 178.761 176.600 0.031 0.000 1.048 105 K CA 1.300 57.598 56.287 0.018 0.000 0.928 105 K CB -0.093 32.416 32.500 0.015 0.000 0.713 105 K HN 0.147 nan 8.250 nan 0.000 0.442 106 K N 0.294 120.715 120.400 0.034 0.000 2.283 106 K HA -0.055 4.266 4.320 0.002 0.000 0.202 106 K C 1.490 178.121 176.600 0.051 0.000 1.048 106 K CA 0.851 57.162 56.287 0.040 0.000 0.948 106 K CB 0.100 32.620 32.500 0.033 0.000 0.742 106 K HN 0.094 nan 8.250 nan 0.000 0.458 107 A N -0.261 122.591 122.820 0.053 0.000 2.275 107 A HA 0.223 4.544 4.320 0.002 0.000 0.212 107 A C 1.161 178.798 177.584 0.088 0.000 1.201 107 A CA 0.728 52.805 52.037 0.067 0.000 0.843 107 A CB -0.073 18.964 19.000 0.062 0.000 0.873 107 A HN 0.433 nan 8.150 nan 0.000 0.492 108 G N -1.714 107.134 108.800 0.079 0.000 2.176 108 G HA2 0.053 4.014 3.960 0.002 0.000 0.253 108 G HA3 0.053 4.014 3.960 0.002 0.000 0.253 108 G C 0.590 175.494 174.900 0.006 0.000 0.979 108 G CA 0.326 45.475 45.100 0.081 0.000 0.641 108 G HN 1.584 nan 8.290 nan 0.000 0.530 109 A N -0.406 122.419 122.820 0.009 0.000 2.429 109 A HA 0.674 4.996 4.320 0.002 0.000 0.242 109 A C 0.344 177.900 177.584 -0.046 0.000 1.088 109 A CA 0.588 52.613 52.037 -0.020 0.000 0.784 109 A CB 0.276 19.274 19.000 -0.003 0.000 1.038 109 A HN 1.097 nan 8.150 nan 0.000 0.501 110 L N 1.506 122.689 121.223 -0.067 0.000 2.406 110 L HA 0.323 4.665 4.340 0.002 0.000 0.270 110 L C -1.074 175.734 176.870 -0.103 0.000 0.982 110 L CA -0.600 54.192 54.840 -0.080 0.000 0.843 110 L CB 1.446 43.453 42.059 -0.086 0.000 1.225 110 L HN 0.500 nan 8.230 nan 0.000 0.412 111 I N 3.347 123.858 120.570 -0.098 0.000 2.581 111 I HA -0.049 4.123 4.170 0.002 0.000 0.285 111 I C 0.956 176.953 176.117 -0.200 0.000 1.129 111 I CA 0.706 61.934 61.300 -0.120 0.000 1.397 111 I CB 1.206 39.153 38.000 -0.089 0.000 1.399 111 I HN 0.391 nan 8.210 nan 0.000 0.537 112 V N 5.655 125.403 119.914 -0.277 0.000 3.660 112 V HA 0.520 4.642 4.120 0.002 0.000 0.276 112 V C 0.791 176.455 176.094 -0.717 0.000 1.317 112 V CA 0.976 62.931 62.300 -0.575 0.000 1.097 112 V CB -0.028 31.413 31.823 -0.636 0.000 0.863 112 V HN 0.965 nan 8.190 nan 0.000 0.438 113 G N -0.103 108.536 108.800 -0.268 0.000 2.325 113 G HA2 0.322 4.284 3.960 0.002 0.000 0.297 113 G HA3 0.322 4.284 3.960 0.002 0.000 0.297 113 G C -1.887 173.091 174.900 0.129 0.000 1.448 113 G CA -0.800 44.262 45.100 -0.063 0.000 0.838 113 G HN -0.131 nan 8.290 nan 0.000 0.579 114 K N 0.926 121.421 120.400 0.159 0.000 2.235 114 K HA 0.651 4.973 4.320 0.002 0.000 0.266 114 K C -0.342 176.296 176.600 0.063 0.000 0.980 114 K CA -0.513 55.813 56.287 0.065 0.000 0.849 114 K CB 1.717 34.238 32.500 0.035 0.000 1.098 114 K HN 0.439 nan 8.250 nan 0.000 0.445 115 T N 2.426 116.928 114.554 -0.086 0.000 2.875 115 T HA 0.156 4.507 4.350 0.002 0.000 0.284 115 T C 0.387 175.021 174.700 -0.111 0.000 0.995 115 T CA -0.439 61.528 62.100 -0.222 0.000 1.060 115 T CB 0.772 69.474 68.868 -0.278 0.000 0.967 115 T HN 0.377 nan 8.240 nan 0.000 0.476 116 N N 2.072 120.719 118.700 -0.088 0.000 2.415 116 N HA 0.428 5.170 4.740 0.002 0.000 0.248 116 N C -0.707 174.738 175.510 -0.109 0.000 1.271 116 N CA -0.058 52.931 53.050 -0.102 0.000 0.913 116 N CB 0.035 38.462 38.487 -0.100 0.000 1.129 116 N HN 0.610 nan 8.380 nan 0.000 0.444 117 L N -2.018 119.124 121.223 -0.136 0.000 2.720 117 L HA 0.628 4.970 4.340 0.002 0.000 0.261 117 L C -0.979 175.827 176.870 -0.107 0.000 1.046 117 L CA -1.235 53.548 54.840 -0.095 0.000 0.886 117 L CB 1.167 43.174 42.059 -0.086 0.000 1.493 117 L HN 0.239 nan 8.230 nan 0.000 0.407 118 D N 0.980 121.359 120.400 -0.036 0.000 2.423 118 D HA 0.080 4.722 4.640 0.002 0.000 0.238 118 D C -0.300 175.942 176.300 -0.096 0.000 1.142 118 D CA 0.272 54.272 54.000 0.000 0.000 0.884 118 D CB 0.737 41.588 40.800 0.084 0.000 1.199 118 D HN 0.607 nan 8.370 nan 0.000 0.438 119 E N 2.044 122.177 120.200 -0.111 0.000 2.415 119 E HA -0.062 4.289 4.350 0.002 0.000 0.260 119 E C -0.381 176.141 176.600 -0.130 0.000 1.016 119 E CA -0.259 56.009 56.400 -0.220 0.000 0.924 119 E CB 0.019 29.616 29.700 -0.171 0.000 0.961 119 E HN 0.392 nan 8.360 nan 0.000 0.459 120 F N 2.704 122.523 119.950 -0.217 0.000 3.074 120 F HA -0.331 4.197 4.527 0.002 0.000 0.287 120 F C 0.991 176.574 175.800 -0.361 0.000 0.932 120 F CA 0.999 58.845 58.000 -0.257 0.000 0.995 120 F CB -2.026 36.798 39.000 -0.292 0.000 0.966 120 F HN 0.727 nan 8.300 nan 0.000 0.721 121 A N -1.153 121.600 122.820 -0.112 0.000 2.847 121 A HA -0.284 4.037 4.320 0.002 0.000 0.263 121 A C 0.747 178.213 177.584 -0.197 0.000 1.391 121 A CA 1.631 53.619 52.037 -0.080 0.000 0.866 121 A CB -1.710 17.325 19.000 0.058 0.000 1.057 121 A HN 0.529 nan 8.150 nan 0.000 0.673 122 M N -0.272 119.182 119.600 -0.243 0.000 2.131 122 M HA 0.524 5.005 4.480 0.002 0.000 0.345 122 M C 0.528 176.815 176.300 -0.021 0.000 1.060 122 M CA 0.760 55.898 55.300 -0.271 0.000 1.011 122 M CB 1.072 33.423 32.600 -0.415 0.000 1.328 122 M HN 1.283 nan 8.290 nan 0.000 0.396 123 G N 0.412 109.293 108.800 0.134 0.000 2.352 123 G HA2 0.136 4.097 3.960 0.002 0.000 0.302 123 G HA3 0.136 4.097 3.960 0.002 0.000 0.302 123 G C -0.863 174.185 174.900 0.246 0.000 1.370 123 G CA -0.776 44.481 45.100 0.262 0.000 0.918 123 G HN 0.370 nan 8.290 nan 0.000 0.610 124 S N -0.384 115.483 115.700 0.279 0.000 2.902 124 S HA 0.477 4.949 4.470 0.002 0.000 0.250 124 S C 0.988 175.733 174.600 0.242 0.000 1.046 124 S CA 0.559 58.891 58.200 0.220 0.000 1.069 124 S CB 0.368 63.711 63.200 0.239 0.000 0.967 124 S HN 1.820 nan 8.310 nan 0.000 0.530 125 S N -0.816 115.008 115.700 0.206 0.000 2.475 125 S HA 0.101 4.573 4.470 0.002 0.000 0.270 125 S C 0.685 175.333 174.600 0.080 0.000 1.026 125 S CA 0.516 58.801 58.200 0.142 0.000 1.437 125 S CB -0.118 63.229 63.200 0.244 0.000 1.215 125 S HN 0.202 nan 8.310 nan 0.000 0.648 126 T N 1.845 116.462 114.554 0.105 0.000 7.013 126 T HA -0.234 4.118 4.350 0.002 0.000 0.288 126 T C 0.855 175.603 174.700 0.080 0.000 2.146 126 T CA 1.736 63.884 62.100 0.079 0.000 3.498 126 T CB -2.055 66.850 68.868 0.062 0.000 1.517 126 T HN 0.665 nan 8.240 nan 0.000 1.113 127 E N 0.008 120.250 120.200 0.070 0.000 2.219 127 E HA -0.137 4.214 4.350 0.002 0.000 0.198 127 E C 1.034 177.559 176.600 -0.126 0.000 0.998 127 E CA 1.401 57.799 56.400 -0.004 0.000 0.818 127 E CB -0.215 29.433 29.700 -0.087 0.000 0.741 127 E HN 0.718 nan 8.360 nan 0.000 0.477 128 Y N 0.469 120.791 120.300 0.036 0.000 2.462 128 Y HA 0.112 4.663 4.550 0.002 0.000 0.293 128 Y C 0.932 176.771 175.900 -0.102 0.000 1.195 128 Y CA -0.220 57.871 58.100 -0.015 0.000 1.276 128 Y CB 0.216 38.674 38.460 -0.002 0.000 1.082 128 Y HN -0.188 nan 8.280 nan 0.000 0.514 129 S N 0.760 116.441 115.700 -0.033 0.000 2.546 129 S HA 0.177 4.649 4.470 0.002 0.000 0.290 129 S C 1.466 175.921 174.600 -0.242 0.000 1.290 129 S CA 0.163 58.226 58.200 -0.227 0.000 1.069 129 S CB 0.691 63.716 63.200 -0.293 0.000 0.846 129 S HN 0.477 nan 8.310 nan 0.000 0.495 130 A N 5.004 127.554 122.820 -0.450 0.000 2.239 130 A HA 0.196 4.518 4.320 0.002 0.000 0.209 130 A C 1.002 178.522 177.584 -0.107 0.000 1.171 130 A CA 0.630 52.478 52.037 -0.315 0.000 0.768 130 A CB -0.418 18.366 19.000 -0.361 0.000 0.790 130 A HN 0.814 nan 8.150 nan 0.000 0.478 131 F N -1.194 118.681 119.950 -0.126 0.000 2.419 131 F HA 0.399 4.927 4.527 0.003 0.000 0.283 131 F C 0.405 176.287 175.800 0.138 0.000 1.044 131 F CA -0.606 57.357 58.000 -0.062 0.000 1.376 131 F CB -0.212 38.641 39.000 -0.245 0.000 1.131 131 F HN 0.259 nan 8.300 nan 0.000 0.585 132 F N -2.936 117.131 119.950 0.195 0.000 2.767 132 F HA 0.514 5.042 4.527 0.003 0.000 0.317 132 F C -3.420 172.433 175.800 0.089 0.000 1.119 132 F CA -2.492 55.574 58.000 0.110 0.000 0.971 132 F CB 0.236 39.297 39.000 0.102 0.000 1.251 132 F HN -0.349 nan 8.300 nan 0.000 0.450 133 P HA 0.193 nan 4.420 nan 0.000 0.271 133 P C -0.473 177.044 177.300 0.361 0.000 1.216 133 P CA 0.141 63.405 63.100 0.273 0.000 0.776 133 P CB 1.382 33.210 31.700 0.213 0.000 0.881 134 T N 3.140 117.879 114.554 0.308 0.000 2.909 134 T HA 0.298 4.650 4.350 0.002 0.000 0.289 134 T C 0.242 175.145 174.700 0.338 0.000 1.005 134 T CA -0.434 61.835 62.100 0.282 0.000 1.084 134 T CB 0.588 69.565 68.868 0.181 0.000 0.975 134 T HN 0.292 nan 8.240 nan 0.000 0.509 135 K N 2.225 122.790 120.400 0.275 0.000 2.259 135 K HA 0.349 4.670 4.320 0.002 0.000 0.249 135 K C -0.287 176.432 176.600 0.198 0.000 0.942 135 K CA -1.041 55.452 56.287 0.343 0.000 0.816 135 K CB 1.253 33.896 32.500 0.239 0.000 1.155 135 K HN 0.346 nan 8.250 nan 0.000 0.428 136 N N 3.784 122.594 118.700 0.182 0.000 2.438 136 N HA 0.017 4.759 4.740 0.002 0.000 0.267 136 N C -1.695 173.887 175.510 0.119 0.000 1.222 136 N CA -1.456 51.677 53.050 0.138 0.000 0.930 136 N CB 0.764 39.309 38.487 0.096 0.000 1.083 136 N HN 0.341 nan 8.380 nan 0.000 0.476 137 P HA -0.066 nan 4.420 nan 0.000 0.236 137 P C 0.419 177.575 177.300 -0.240 0.000 1.172 137 P CA 0.974 64.001 63.100 -0.120 0.000 0.759 137 P CB -0.068 31.503 31.700 -0.215 0.000 0.843 138 W N 0.022 121.400 121.300 0.130 0.000 3.114 138 W HA 0.197 4.859 4.660 0.003 0.000 0.279 138 W C 0.182 176.766 176.519 0.108 0.000 1.277 138 W CA 0.015 57.456 57.345 0.160 0.000 1.630 138 W CB 0.493 30.123 29.460 0.283 0.000 1.087 138 W HN -0.096 nan 8.180 nan 0.000 0.637 139 D N -0.332 120.217 120.400 0.247 0.000 2.301 139 D HA 0.037 4.679 4.640 0.002 0.000 0.203 139 D C 0.001 176.385 176.300 0.141 0.000 1.300 139 D CA -0.211 53.887 54.000 0.163 0.000 0.899 139 D CB 0.319 41.207 40.800 0.147 0.000 1.597 139 D HN -0.013 nan 8.370 nan 0.000 0.538 140 L N 2.274 123.568 121.223 0.117 0.000 2.622 140 L HA 0.151 4.492 4.340 0.002 0.000 0.233 140 L C 1.734 178.720 176.870 0.195 0.000 1.156 140 L CA 0.500 55.422 54.840 0.137 0.000 0.866 140 L CB -0.074 42.022 42.059 0.061 0.000 0.980 140 L HN 0.397 nan 8.230 nan 0.000 0.448 141 E N 0.279 120.588 120.200 0.183 0.000 2.481 141 E HA 0.066 4.417 4.350 0.002 0.000 0.195 141 E C 0.466 177.272 176.600 0.343 0.000 1.047 141 E CA 0.112 56.654 56.400 0.236 0.000 0.867 141 E CB 0.401 30.184 29.700 0.138 0.000 0.858 141 E HN 0.446 nan 8.360 nan 0.000 0.513 142 R N 0.521 121.157 120.500 0.227 0.000 2.778 142 R HA 0.314 4.656 4.340 0.002 0.000 0.277 142 R C -0.314 175.812 176.300 -0.290 0.000 0.977 142 R CA -0.686 55.372 56.100 -0.070 0.000 0.950 142 R CB 2.113 32.341 30.300 -0.120 0.000 1.165 142 R HN -0.083 nan 8.270 nan 0.000 0.474 143 V N 0.211 119.698 119.914 -0.712 0.000 2.881 143 V HA 0.292 4.414 4.120 0.002 0.000 0.303 143 V C -2.000 173.927 176.094 -0.278 0.000 1.070 143 V CA -1.293 60.581 62.300 -0.710 0.000 1.074 143 V CB 1.256 32.610 31.823 -0.782 0.000 1.012 143 V HN 0.756 nan 8.190 nan 0.000 0.482 144 P HA 0.319 nan 4.420 nan 0.000 0.255 144 P C 0.694 178.092 177.300 0.164 0.000 1.248 144 P CA 1.122 64.272 63.100 0.083 0.000 0.807 144 P CB 0.023 31.769 31.700 0.078 0.000 1.150 145 G N -1.059 107.828 108.800 0.145 0.000 2.685 145 G HA2 0.281 4.242 3.960 0.002 0.000 0.387 145 G HA3 0.281 4.242 3.960 0.002 0.000 0.387 145 G C -0.505 174.400 174.900 0.008 0.000 1.324 145 G CA -0.639 44.467 45.100 0.010 0.000 0.878 145 G HN 0.544 nan 8.290 nan 0.000 0.527 146 G N -2.261 106.535 108.800 -0.007 0.000 2.601 146 G HA2 0.754 4.715 3.960 0.002 0.000 0.291 146 G HA3 0.754 4.715 3.960 0.002 0.000 0.291 146 G C 0.727 175.666 174.900 0.065 0.000 1.456 146 G CA 0.878 46.011 45.100 0.054 0.000 0.804 146 G HN 2.085 nan 8.290 nan 0.000 0.499 147 S N -1.106 114.651 115.700 0.095 0.000 2.478 147 S HA 0.041 4.512 4.470 0.002 0.000 0.222 147 S C 1.479 176.115 174.600 0.061 0.000 1.008 147 S CA 1.081 59.331 58.200 0.082 0.000 0.928 147 S CB 0.099 63.349 63.200 0.082 0.000 0.781 147 S HN 0.481 nan 8.310 nan 0.000 0.518 148 S N 2.205 117.964 115.700 0.099 0.000 3.120 148 S HA 0.293 4.765 4.470 0.002 0.000 0.259 148 S C 1.628 176.204 174.600 -0.040 0.000 1.191 148 S CA 0.137 58.386 58.200 0.081 0.000 1.257 148 S CB -0.684 62.692 63.200 0.294 0.000 0.964 148 S HN 0.700 nan 8.310 nan 0.000 0.473 149 G N 2.512 111.295 108.800 -0.028 0.000 2.491 149 G HA2 -0.189 3.773 3.960 0.002 0.000 0.218 149 G HA3 -0.189 3.773 3.960 0.002 0.000 0.218 149 G C 1.433 176.274 174.900 -0.098 0.000 1.180 149 G CA 0.734 45.812 45.100 -0.037 0.000 0.774 149 G HN 0.608 nan 8.290 nan 0.000 0.562 150 G N -0.017 108.716 108.800 -0.111 0.000 2.432 150 G HA2 -0.088 3.874 3.960 0.002 0.000 0.219 150 G HA3 -0.088 3.874 3.960 0.002 0.000 0.219 150 G C 2.096 176.817 174.900 -0.298 0.000 1.135 150 G CA 1.380 46.383 45.100 -0.161 0.000 0.767 150 G HN 0.437 nan 8.290 nan 0.000 0.550 151 S N 0.398 115.874 115.700 -0.373 0.000 2.387 151 S HA 0.136 4.607 4.470 0.002 0.000 0.226 151 S C 2.729 176.837 174.600 -0.821 0.000 1.026 151 S CA 1.008 58.889 58.200 -0.533 0.000 0.972 151 S CB -0.166 62.763 63.200 -0.451 0.000 0.814 151 S HN 0.557 nan 8.310 nan 0.000 0.477 152 A N 1.600 123.860 122.820 -0.934 0.000 1.854 152 A HA 0.206 4.527 4.320 0.002 0.000 0.214 152 A C 2.357 179.798 177.584 -0.238 0.000 1.192 152 A CA 1.578 53.182 52.037 -0.722 0.000 0.611 152 A CB -1.251 17.529 19.000 -0.366 0.000 0.832 152 A HN 0.497 nan 8.150 nan 0.000 0.442 153 A N 0.544 123.278 122.820 -0.144 0.000 1.892 153 A HA -0.175 4.146 4.320 0.002 0.000 0.218 153 A C 2.519 180.104 177.584 0.002 0.000 1.188 153 A CA 2.793 54.820 52.037 -0.017 0.000 0.631 153 A CB -1.150 17.855 19.000 0.009 0.000 0.822 153 A HN 1.068 nan 8.150 nan 0.000 0.447 154 S N -0.714 114.957 115.700 -0.049 0.000 2.423 154 S HA -0.058 4.414 4.470 0.002 0.000 0.231 154 S C 1.591 176.246 174.600 0.090 0.000 1.014 154 S CA 1.283 59.509 58.200 0.043 0.000 0.965 154 S CB -0.575 62.598 63.200 -0.044 0.000 0.785 154 S HN 0.250 nan 8.310 nan 0.000 0.495 155 V N 1.735 121.670 119.914 0.035 0.000 2.719 155 V HA 0.085 4.206 4.120 0.002 0.000 0.252 155 V C 2.961 179.178 176.094 0.205 0.000 1.065 155 V CA 1.171 63.544 62.300 0.122 0.000 1.086 155 V CB -1.153 30.728 31.823 0.097 0.000 0.700 155 V HN 0.639 nan 8.190 nan 0.000 0.467 156 A N 0.909 123.839 122.820 0.183 0.000 1.855 156 A HA -0.131 4.190 4.320 0.002 0.000 0.215 156 A C 2.320 180.018 177.584 0.190 0.000 1.191 156 A CA 1.987 54.182 52.037 0.263 0.000 0.613 156 A CB -0.747 18.421 19.000 0.280 0.000 0.829 156 A HN 0.636 nan 8.150 nan 0.000 0.442 157 V N -3.372 116.597 119.914 0.091 0.000 3.141 157 V HA 0.154 4.275 4.120 0.002 0.000 0.265 157 V C 1.081 177.236 176.094 0.102 0.000 1.126 157 V CA 1.297 63.611 62.300 0.022 0.000 1.141 157 V CB -0.880 30.920 31.823 -0.038 0.000 0.743 157 V HN 0.493 nan 8.190 nan 0.000 0.492 158 L N 0.947 122.309 121.223 0.232 0.000 3.898 158 L HA -0.217 4.125 4.340 0.002 0.000 0.407 158 L C 1.708 178.827 176.870 0.415 0.000 1.207 158 L CA 0.660 55.744 54.840 0.407 0.000 0.931 158 L CB -2.125 40.300 42.059 0.610 0.000 2.014 158 L HN 0.697 nan 8.230 nan 0.000 0.858 159 S N -1.814 114.067 115.700 0.301 0.000 2.515 159 S HA 0.439 4.911 4.470 0.002 0.000 0.231 159 S C 0.809 175.725 174.600 0.526 0.000 0.987 159 S CA 0.462 58.909 58.200 0.413 0.000 0.936 159 S CB 0.292 63.751 63.200 0.431 0.000 0.766 159 S HN 0.824 nan 8.310 nan 0.000 0.528 160 A N 1.265 124.281 122.820 0.327 0.000 2.549 160 A HA 0.717 5.038 4.320 0.002 0.000 0.297 160 A C -2.461 175.108 177.584 -0.025 0.000 1.061 160 A CA -1.546 50.456 52.037 -0.058 0.000 0.690 160 A CB 1.140 20.131 19.000 -0.016 0.000 1.287 160 A HN 0.078 nan 8.150 nan 0.000 0.402 161 P HA 0.086 nan 4.420 nan 0.000 0.224 161 P C 0.356 177.715 177.300 0.097 0.000 1.157 161 P CA 0.898 64.035 63.100 0.062 0.000 0.799 161 P CB 0.404 32.109 31.700 0.009 0.000 0.809 162 V N -1.732 118.200 119.914 0.029 0.000 3.087 162 V HA 0.650 4.772 4.120 0.002 0.000 0.306 162 V C -1.509 174.626 176.094 0.069 0.000 1.187 162 V CA -0.654 61.696 62.300 0.083 0.000 0.999 162 V CB 2.313 34.179 31.823 0.072 0.000 1.049 162 V HN 0.064 nan 8.190 nan 0.000 0.431 163 S N 3.739 119.525 115.700 0.142 0.000 2.550 163 S HA 0.829 5.301 4.470 0.002 0.000 0.270 163 S C -2.141 172.602 174.600 0.239 0.000 1.145 163 S CA -0.465 57.823 58.200 0.147 0.000 0.852 163 S CB 1.713 64.974 63.200 0.102 0.000 1.119 163 S HN 0.676 nan 8.310 nan 0.000 0.465 164 L N 2.805 124.135 121.223 0.179 0.000 2.333 164 L HA 0.849 5.191 4.340 0.002 0.000 0.280 164 L C 0.671 177.688 176.870 0.245 0.000 1.004 164 L CA 0.275 55.224 54.840 0.181 0.000 0.820 164 L CB 1.309 43.422 42.059 0.090 0.000 1.247 164 L HN 0.878 nan 8.230 nan 0.000 0.416 165 G N 0.852 109.836 108.800 0.306 0.000 3.140 165 G HA2 0.769 4.730 3.960 0.002 0.000 0.271 165 G HA3 0.769 4.730 3.960 0.002 0.000 0.271 165 G C -1.301 173.685 174.900 0.143 0.000 1.370 165 G CA -0.234 45.057 45.100 0.318 0.000 1.014 165 G HN 0.614 nan 8.290 nan 0.000 0.541 166 S N -1.149 114.631 115.700 0.134 0.000 2.599 166 S HA 0.692 5.164 4.470 0.002 0.000 0.287 166 S C -1.816 172.841 174.600 0.095 0.000 1.105 166 S CA -0.714 57.544 58.200 0.097 0.000 0.899 166 S CB 2.717 65.986 63.200 0.115 0.000 1.100 166 S HN 0.562 nan 8.310 nan 0.000 0.482 167 D N 0.599 121.042 120.400 0.071 0.000 2.476 167 D HA 0.375 5.017 4.640 0.002 0.000 0.251 167 D C -0.037 176.301 176.300 0.065 0.000 1.291 167 D CA -0.321 53.708 54.000 0.048 0.000 0.939 167 D CB 2.064 42.851 40.800 -0.023 0.000 1.221 167 D HN 0.605 nan 8.370 nan 0.000 0.567 168 T N 1.131 115.746 114.554 0.102 0.000 3.034 168 T HA 0.243 4.595 4.350 0.002 0.000 0.248 168 T C 1.215 175.980 174.700 0.107 0.000 1.040 168 T CA 0.355 62.485 62.100 0.051 0.000 1.107 168 T CB 0.807 69.641 68.868 -0.057 0.000 0.932 168 T HN 0.500 nan 8.240 nan 0.000 0.474 169 G N -0.316 108.506 108.800 0.036 0.000 5.070 169 G HA2 0.469 4.431 3.960 0.002 0.000 0.249 169 G HA3 0.469 4.431 3.960 0.002 0.000 0.249 169 G C 0.653 175.404 174.900 -0.248 0.000 0.931 169 G CA 0.088 45.012 45.100 -0.293 0.000 0.753 169 G HN 0.631 nan 8.290 nan 0.000 0.320 170 G N -0.198 108.537 108.800 -0.109 0.000 2.200 170 G HA2 -0.155 3.806 3.960 0.002 0.000 0.145 170 G HA3 -0.155 3.806 3.960 0.002 0.000 0.145 170 G C 1.012 175.878 174.900 -0.058 0.000 1.021 170 G CA 0.521 45.556 45.100 -0.108 0.000 0.720 170 G HN 0.409 nan 8.290 nan 0.000 0.494 171 S N -0.256 115.448 115.700 0.007 0.000 2.555 171 S HA 0.222 4.693 4.470 0.002 0.000 0.230 171 S C 2.116 176.773 174.600 0.095 0.000 0.978 171 S CA 0.982 59.220 58.200 0.064 0.000 0.934 171 S CB -0.000 63.276 63.200 0.128 0.000 0.766 171 S HN 0.536 nan 8.310 nan 0.000 0.533 172 I N 0.490 121.062 120.570 0.004 0.000 2.685 172 I HA 0.018 4.189 4.170 0.002 0.000 0.251 172 I C 2.393 178.445 176.117 -0.109 0.000 1.102 172 I CA 0.474 61.704 61.300 -0.116 0.000 1.442 172 I CB -0.047 37.727 38.000 -0.376 0.000 1.194 172 I HN 0.080 nan 8.210 nan 0.000 0.448 173 R N 0.796 121.216 120.500 -0.133 0.000 2.073 173 R HA -0.241 4.101 4.340 0.002 0.000 0.234 173 R C 2.258 178.487 176.300 -0.118 0.000 1.134 173 R CA 1.924 57.946 56.100 -0.129 0.000 0.952 173 R CB -0.488 29.730 30.300 -0.137 0.000 0.850 173 R HN 0.419 nan 8.270 nan 0.000 0.433 174 Q N 0.895 120.598 119.800 -0.161 0.000 2.079 174 Q HA -0.027 4.314 4.340 0.002 0.000 0.200 174 Q C -1.002 174.783 176.000 -0.359 0.000 0.974 174 Q CA 1.228 56.837 55.803 -0.323 0.000 0.840 174 Q CB -0.912 27.598 28.738 -0.379 0.000 0.898 174 Q HN 0.150 nan 8.270 nan 0.000 0.430 175 P HA -0.077 nan 4.420 nan 0.000 0.217 175 P C 0.967 178.349 177.300 0.136 0.000 1.150 175 P CA 2.046 65.153 63.100 0.012 0.000 0.832 175 P CB -0.283 31.486 31.700 0.115 0.000 0.787 176 A N -0.391 122.567 122.820 0.229 0.000 1.908 176 A HA -0.223 4.098 4.320 0.002 0.000 0.218 176 A C 2.541 180.174 177.584 0.082 0.000 1.181 176 A CA 2.350 54.523 52.037 0.226 0.000 0.627 176 A CB -1.678 17.403 19.000 0.136 0.000 0.818 176 A HN 0.240 nan 8.150 nan 0.000 0.445 177 S N -1.311 114.385 115.700 -0.007 0.000 2.348 177 S HA -0.119 4.352 4.470 0.002 0.000 0.221 177 S C 1.761 176.418 174.600 0.095 0.000 1.033 177 S CA 1.548 59.732 58.200 -0.026 0.000 1.010 177 S CB -0.512 62.641 63.200 -0.077 0.000 0.891 177 S HN 0.411 nan 8.310 nan 0.000 0.442 178 F N 1.344 121.234 119.950 -0.101 0.000 2.234 178 F HA 0.067 4.595 4.527 0.002 0.000 0.299 178 F C 2.403 178.173 175.800 -0.050 0.000 1.087 178 F CA -0.218 57.709 58.000 -0.120 0.000 1.340 178 F CB -1.142 37.774 39.000 -0.140 0.000 1.031 178 F HN 0.326 nan 8.300 nan 0.000 0.500 179 C N -0.675 118.760 119.300 0.225 0.000 2.791 179 C HA 0.495 4.956 4.460 0.002 0.000 0.270 179 C C 1.635 176.816 174.990 0.319 0.000 1.257 179 C CA 0.291 59.488 59.018 0.299 0.000 1.699 179 C CB -0.976 26.910 27.740 0.243 0.000 1.904 179 C HN 0.682 nan 8.230 nan 0.000 0.603 180 G N 1.365 110.206 108.800 0.068 0.000 2.256 180 G HA2 -0.154 3.808 3.960 0.002 0.000 0.272 180 G HA3 -0.154 3.808 3.960 0.002 0.000 0.272 180 G C -0.315 174.708 174.900 0.205 0.000 1.076 180 G CA 0.469 45.556 45.100 -0.021 0.000 0.882 180 G HN 0.428 nan 8.290 nan 0.000 0.497 181 V N 0.277 120.284 119.914 0.155 0.000 3.078 181 V HA 0.589 4.710 4.120 0.002 0.000 0.311 181 V C 0.634 176.802 176.094 0.123 0.000 1.138 181 V CA -1.145 61.277 62.300 0.202 0.000 1.007 181 V CB 2.165 34.162 31.823 0.291 0.000 1.045 181 V HN 0.340 nan 8.190 nan 0.000 0.432 182 I N 2.498 123.147 120.570 0.132 0.000 2.496 182 I HA 0.543 4.714 4.170 0.002 0.000 0.285 182 I C 0.720 176.883 176.117 0.077 0.000 1.080 182 I CA 0.424 61.775 61.300 0.086 0.000 1.404 182 I CB 1.037 39.115 38.000 0.131 0.000 1.403 182 I HN 0.719 nan 8.210 nan 0.000 0.539 183 G N 7.218 115.985 108.800 -0.056 0.000 2.733 183 G HA2 0.594 4.556 3.960 0.002 0.000 0.289 183 G HA3 0.594 4.556 3.960 0.002 0.000 0.289 183 G C -1.430 173.307 174.900 -0.272 0.000 1.473 183 G CA -0.336 44.586 45.100 -0.296 0.000 1.123 183 G HN 0.546 nan 8.290 nan 0.000 0.544 184 I N 1.724 122.118 120.570 -0.292 0.000 2.474 184 I HA 0.588 4.759 4.170 0.002 0.000 0.294 184 I C -0.616 175.367 176.117 -0.223 0.000 1.005 184 I CA -1.126 60.044 61.300 -0.216 0.000 1.113 184 I CB 1.928 39.820 38.000 -0.180 0.000 1.289 184 I HN 0.303 nan 8.210 nan 0.000 0.436 185 K N 9.547 129.843 120.400 -0.174 0.000 2.367 185 K HA 0.538 4.859 4.320 0.002 0.000 0.263 185 K C -2.733 173.801 176.600 -0.110 0.000 1.000 185 K CA -1.801 54.409 56.287 -0.129 0.000 0.891 185 K CB 1.639 34.075 32.500 -0.107 0.000 1.117 185 K HN 0.281 nan 8.250 nan 0.000 0.443 186 P HA 0.065 nan 4.420 nan 0.000 0.277 186 P C -0.521 176.742 177.300 -0.060 0.000 1.276 186 P CA -0.304 62.751 63.100 -0.074 0.000 0.788 186 P CB 0.199 31.893 31.700 -0.010 0.000 1.114 187 T N -0.046 114.457 114.554 -0.085 0.000 2.946 187 T HA -0.085 4.266 4.350 0.002 0.000 0.312 187 T C 0.112 174.746 174.700 -0.109 0.000 1.066 187 T CA 0.479 62.450 62.100 -0.215 0.000 1.138 187 T CB -0.568 67.921 68.868 -0.632 0.000 1.014 187 T HN 0.218 nan 8.240 nan 0.000 0.544 188 Y N 2.090 122.288 120.300 -0.171 0.000 2.729 188 Y HA 0.284 4.836 4.550 0.003 0.000 0.331 188 Y C 1.361 177.273 175.900 0.020 0.000 1.208 188 Y CA 1.386 59.447 58.100 -0.065 0.000 1.521 188 Y CB -0.409 38.016 38.460 -0.058 0.000 1.233 188 Y HN 0.945 nan 8.280 nan 0.000 0.539 189 G N 4.481 113.004 108.800 -0.460 0.000 2.218 189 G HA2 -0.314 3.648 3.960 0.002 0.000 0.216 189 G HA3 -0.314 3.648 3.960 0.002 0.000 0.216 189 G C 1.263 176.281 174.900 0.196 0.000 0.994 189 G CA 0.345 45.389 45.100 -0.093 0.000 0.637 189 G HN 0.646 nan 8.290 nan 0.000 0.505 190 R N -0.041 120.613 120.500 0.257 0.000 2.148 190 R HA 0.359 4.701 4.340 0.002 0.000 0.223 190 R C 0.540 176.962 176.300 0.203 0.000 1.088 190 R CA 1.582 57.895 56.100 0.355 0.000 0.985 190 R CB 0.067 30.613 30.300 0.410 0.000 0.880 190 R HN 0.310 nan 8.270 nan 0.000 0.451 191 V N 0.204 120.177 119.914 0.099 0.000 2.656 191 V HA 0.191 4.312 4.120 0.002 0.000 0.307 191 V C -0.340 175.770 176.094 0.026 0.000 1.051 191 V CA -0.931 61.416 62.300 0.078 0.000 0.893 191 V CB 1.689 33.560 31.823 0.080 0.000 0.999 191 V HN 0.179 nan 8.190 nan 0.000 0.426 192 S N 3.730 119.452 115.700 0.036 0.000 2.563 192 S HA 0.167 4.639 4.470 0.002 0.000 0.284 192 S C 0.849 175.483 174.600 0.057 0.000 1.331 192 S CA 0.137 58.356 58.200 0.032 0.000 1.047 192 S CB 0.309 63.534 63.200 0.041 0.000 0.859 192 S HN 0.702 nan 8.310 nan 0.000 0.514 193 R N 1.803 122.346 120.500 0.072 0.000 2.468 193 R HA 0.149 4.491 4.340 0.002 0.000 0.280 193 R C -0.753 175.630 176.300 0.139 0.000 0.963 193 R CA -0.207 55.948 56.100 0.091 0.000 1.083 193 R CB 0.097 30.444 30.300 0.079 0.000 1.200 193 R HN 0.672 nan 8.270 nan 0.000 0.541 194 Y N 1.301 121.631 120.300 0.050 0.000 2.587 194 Y HA 0.196 4.748 4.550 0.002 0.000 0.344 194 Y C 1.267 177.261 175.900 0.158 0.000 1.061 194 Y CA 1.010 59.167 58.100 0.095 0.000 1.370 194 Y CB 0.341 38.833 38.460 0.052 0.000 1.163 194 Y HN 0.433 nan 8.280 nan 0.000 0.527 195 G N 4.432 113.121 108.800 -0.186 0.000 2.159 195 G HA2 -0.275 3.686 3.960 0.002 0.000 0.227 195 G HA3 -0.275 3.686 3.960 0.002 0.000 0.227 195 G C -0.694 174.171 174.900 -0.058 0.000 0.986 195 G CA -0.065 44.956 45.100 -0.132 0.000 0.651 195 G HN 0.760 nan 8.290 nan 0.000 0.523 196 L N 2.002 123.231 121.223 0.011 0.000 2.257 196 L HA 0.720 5.062 4.340 0.002 0.000 0.290 196 L C 0.595 177.511 176.870 0.076 0.000 1.044 196 L CA -0.872 53.996 54.840 0.047 0.000 0.810 196 L CB 1.609 43.713 42.059 0.074 0.000 1.193 196 L HN 0.089 nan 8.230 nan 0.000 0.425 197 V N 6.124 126.091 119.914 0.089 0.000 2.458 197 V HA 0.195 4.316 4.120 0.002 0.000 0.287 197 V C 1.075 177.290 176.094 0.201 0.000 1.009 197 V CA 0.187 62.579 62.300 0.153 0.000 1.091 197 V CB 0.016 31.940 31.823 0.169 0.000 0.960 197 V HN 0.975 nan 8.190 nan 0.000 0.476 198 A N 5.919 128.855 122.820 0.193 0.000 2.492 198 A HA 0.402 4.723 4.320 0.002 0.000 0.254 198 A C 0.291 178.030 177.584 0.257 0.000 1.091 198 A CA -0.085 52.066 52.037 0.190 0.000 0.768 198 A CB 0.089 19.165 19.000 0.127 0.000 1.028 198 A HN 0.777 nan 8.150 nan 0.000 0.498 199 F N 2.847 122.831 119.950 0.058 0.000 2.403 199 F HA 0.595 5.123 4.527 0.002 0.000 0.263 199 F C 0.859 176.639 175.800 -0.034 0.000 1.020 199 F CA 0.100 58.107 58.000 0.013 0.000 1.091 199 F CB -0.426 38.598 39.000 0.039 0.000 1.141 199 F HN 0.579 nan 8.300 nan 0.000 0.633 200 A N 0.464 123.143 122.820 -0.235 0.000 2.323 200 A HA 0.546 4.868 4.320 0.002 0.000 0.305 200 A C 0.799 178.297 177.584 -0.143 0.000 1.275 200 A CA 0.073 51.919 52.037 -0.320 0.000 0.804 200 A CB 0.699 19.295 19.000 -0.673 0.000 1.152 200 A HN 0.382 nan 8.150 nan 0.000 0.487 201 S N 1.095 116.775 115.700 -0.033 0.000 2.383 201 S HA -0.166 4.305 4.470 0.002 0.000 0.229 201 S C 2.173 176.818 174.600 0.075 0.000 1.030 201 S CA 2.173 60.406 58.200 0.055 0.000 1.002 201 S CB -0.085 63.153 63.200 0.063 0.000 0.829 201 S HN 1.145 nan 8.310 nan 0.000 0.467 202 S N 0.193 115.847 115.700 -0.076 0.000 2.593 202 S HA 0.245 4.717 4.470 0.002 0.000 0.217 202 S C 1.319 175.615 174.600 -0.507 0.000 0.966 202 S CA 0.116 58.148 58.200 -0.281 0.000 0.914 202 S CB -0.181 62.887 63.200 -0.220 0.000 0.776 202 S HN 0.423 nan 8.310 nan 0.000 0.523 203 L N 0.098 121.168 121.223 -0.255 0.000 2.653 203 L HA 0.353 4.695 4.340 0.002 0.000 0.230 203 L C -0.300 176.580 176.870 0.017 0.000 1.055 203 L CA -0.268 54.460 54.840 -0.187 0.000 0.880 203 L CB -0.356 41.563 42.059 -0.233 0.000 1.195 203 L HN 0.079 nan 8.230 nan 0.000 0.492 204 D N 1.893 122.335 120.400 0.070 0.000 2.488 204 D HA 0.214 4.856 4.640 0.002 0.000 0.238 204 D C -0.103 176.316 176.300 0.199 0.000 1.138 204 D CA 0.809 54.886 54.000 0.129 0.000 0.873 204 D CB 0.781 41.661 40.800 0.133 0.000 1.183 204 D HN -0.043 nan 8.370 nan 0.000 0.458 205 Q N 1.097 120.969 119.800 0.120 0.000 2.295 205 Q HA 0.412 4.754 4.340 0.002 0.000 0.268 205 Q C -1.082 174.948 176.000 0.050 0.000 1.010 205 Q CA -0.483 55.363 55.803 0.072 0.000 0.856 205 Q CB 1.454 30.229 28.738 0.062 0.000 1.349 205 Q HN 0.409 nan 8.270 nan 0.000 0.412 206 I N 2.239 122.836 120.570 0.046 0.000 2.752 206 I HA 0.479 4.650 4.170 0.002 0.000 0.287 206 I C 0.909 177.033 176.117 0.012 0.000 1.188 206 I CA 1.057 62.381 61.300 0.041 0.000 1.427 206 I CB 0.702 38.733 38.000 0.052 0.000 1.365 206 I HN 0.720 nan 8.210 nan 0.000 0.585 207 G N 4.411 113.201 108.800 -0.015 0.000 2.827 207 G HA2 0.692 4.653 3.960 0.002 0.000 0.296 207 G HA3 0.692 4.653 3.960 0.002 0.000 0.296 207 G C -1.692 173.151 174.900 -0.095 0.000 1.362 207 G CA -0.433 44.620 45.100 -0.079 0.000 0.809 207 G HN 0.373 nan 8.290 nan 0.000 0.522 208 V N 0.072 119.879 119.914 -0.178 0.000 2.656 208 V HA 0.621 4.742 4.120 0.002 0.000 0.307 208 V C -1.241 174.718 176.094 -0.224 0.000 1.051 208 V CA -0.567 61.677 62.300 -0.094 0.000 0.893 208 V CB 1.497 33.312 31.823 -0.013 0.000 0.999 208 V HN 0.547 nan 8.190 nan 0.000 0.426 209 F N 1.919 121.887 119.950 0.030 0.000 2.450 209 F HA 0.911 5.440 4.527 0.002 0.000 0.332 209 F C 0.817 176.659 175.800 0.070 0.000 1.093 209 F CA -0.210 57.818 58.000 0.046 0.000 1.003 209 F CB 2.313 41.340 39.000 0.045 0.000 1.151 209 F HN 0.698 nan 8.300 nan 0.000 0.474 210 G N 1.383 110.361 108.800 0.297 0.000 2.600 210 G HA2 0.439 4.401 3.960 0.002 0.000 0.293 210 G HA3 0.439 4.401 3.960 0.002 0.000 0.293 210 G C -0.480 174.583 174.900 0.272 0.000 1.408 210 G CA -0.829 44.418 45.100 0.245 0.000 0.782 210 G HN 0.516 nan 8.290 nan 0.000 0.482 211 R N -0.939 119.732 120.500 0.286 0.000 2.369 211 R HA 0.246 4.588 4.340 0.002 0.000 0.210 211 R C 0.503 177.037 176.300 0.389 0.000 0.881 211 R CA -0.021 56.303 56.100 0.373 0.000 1.031 211 R CB 0.917 31.455 30.300 0.396 0.000 1.184 211 R HN 0.247 nan 8.270 nan 0.000 0.581 212 R N 0.418 121.063 120.500 0.242 0.000 2.637 212 R HA 0.269 4.610 4.340 0.002 0.000 0.291 212 R C 0.407 176.827 176.300 0.199 0.000 0.963 212 R CA -0.283 55.908 56.100 0.153 0.000 0.901 212 R CB 1.806 32.108 30.300 0.004 0.000 1.160 212 R HN -0.128 nan 8.270 nan 0.000 0.457 213 T N 1.449 116.153 114.554 0.249 0.000 2.833 213 T HA -0.141 4.211 4.350 0.002 0.000 0.269 213 T C 1.129 175.934 174.700 0.175 0.000 1.054 213 T CA 1.525 63.772 62.100 0.245 0.000 1.135 213 T CB 0.060 69.136 68.868 0.347 0.000 0.869 213 T HN 0.597 nan 8.240 nan 0.000 0.466 214 E N 1.027 121.326 120.200 0.166 0.000 2.106 214 E HA -0.114 4.237 4.350 0.002 0.000 0.192 214 E C 1.945 178.608 176.600 0.105 0.000 0.984 214 E CA 1.064 57.526 56.400 0.102 0.000 0.806 214 E CB -0.137 29.610 29.700 0.078 0.000 0.750 214 E HN 0.434 nan 8.360 nan 0.000 0.458 215 D N 0.615 121.084 120.400 0.114 0.000 2.092 215 D HA -0.161 4.481 4.640 0.002 0.000 0.193 215 D C 2.056 178.424 176.300 0.113 0.000 0.994 215 D CA 0.979 55.047 54.000 0.114 0.000 0.828 215 D CB -0.497 40.380 40.800 0.128 0.000 0.963 215 D HN 0.005 nan 8.370 nan 0.000 0.450 216 V N 1.076 121.057 119.914 0.113 0.000 2.343 216 V HA -0.225 3.896 4.120 0.002 0.000 0.247 216 V C 2.443 178.580 176.094 0.071 0.000 1.051 216 V CA 1.802 64.152 62.300 0.084 0.000 1.036 216 V CB -0.818 31.046 31.823 0.068 0.000 0.654 216 V HN 0.229 nan 8.190 nan 0.000 0.451 217 A N -0.444 122.425 122.820 0.082 0.000 1.940 217 A HA -0.202 4.119 4.320 0.002 0.000 0.219 217 A C 2.142 179.864 177.584 0.231 0.000 1.176 217 A CA 2.159 54.270 52.037 0.124 0.000 0.631 217 A CB -0.487 18.590 19.000 0.130 0.000 0.814 217 A HN 0.463 nan 8.150 nan 0.000 0.446 218 L N -0.451 120.873 121.223 0.168 0.000 2.023 218 L HA -0.029 4.313 4.340 0.002 0.000 0.205 218 L C 2.390 179.356 176.870 0.160 0.000 1.073 218 L CA 1.748 56.684 54.840 0.160 0.000 0.745 218 L CB -0.578 41.552 42.059 0.118 0.000 0.900 218 L HN 0.120 nan 8.230 nan 0.000 0.435 219 V N -0.265 119.730 119.914 0.134 0.000 2.332 219 V HA -0.294 3.827 4.120 0.002 0.000 0.248 219 V C 2.568 178.752 176.094 0.149 0.000 1.055 219 V CA 1.894 64.266 62.300 0.120 0.000 1.038 219 V CB -0.643 31.238 31.823 0.097 0.000 0.651 219 V HN 0.479 nan 8.190 nan 0.000 0.450 220 L N 0.197 121.526 121.223 0.177 0.000 2.042 220 L HA -0.205 4.136 4.340 0.002 0.000 0.210 220 L C 2.513 179.650 176.870 0.445 0.000 1.076 220 L CA 2.417 57.408 54.840 0.251 0.000 0.749 220 L CB -0.606 41.526 42.059 0.122 0.000 0.893 220 L HN 0.490 nan 8.230 nan 0.000 0.432 221 E N -1.118 119.366 120.200 0.473 0.000 2.077 221 E HA -0.208 4.144 4.350 0.002 0.000 0.193 221 E C 2.094 178.769 176.600 0.123 0.000 0.989 221 E CA 1.758 58.319 56.400 0.269 0.000 0.800 221 E CB -0.062 29.740 29.700 0.170 0.000 0.746 221 E HN 0.356 nan 8.360 nan 0.000 0.452 222 V N 2.090 122.081 119.914 0.128 0.000 2.295 222 V HA -0.241 3.881 4.120 0.002 0.000 0.246 222 V C 2.308 178.453 176.094 0.084 0.000 1.049 222 V CA 1.985 64.336 62.300 0.085 0.000 1.024 222 V CB -0.612 31.261 31.823 0.083 0.000 0.648 222 V HN 0.509 nan 8.190 nan 0.000 0.447 223 I N -2.702 117.934 120.570 0.110 0.000 3.764 223 I HA 0.193 4.365 4.170 0.002 0.000 0.312 223 I C 1.605 177.782 176.117 0.100 0.000 1.340 223 I CA 0.477 61.833 61.300 0.094 0.000 1.195 223 I CB 0.032 38.089 38.000 0.095 0.000 1.068 223 I HN 0.044 nan 8.210 nan 0.000 0.421 224 S N 0.749 116.508 115.700 0.098 0.000 2.541 224 S HA 0.393 4.864 4.470 0.002 0.000 0.219 224 S C 1.391 176.055 174.600 0.107 0.000 1.025 224 S CA 0.501 58.779 58.200 0.130 0.000 0.917 224 S CB -0.178 63.077 63.200 0.091 0.000 0.859 224 S HN 0.644 nan 8.310 nan 0.000 0.584 225 G N 0.102 108.946 108.800 0.074 0.000 2.504 225 G HA2 0.275 4.237 3.960 0.002 0.000 0.257 225 G HA3 0.275 4.237 3.960 0.002 0.000 0.257 225 G C -0.713 174.272 174.900 0.142 0.000 1.451 225 G CA -0.658 44.497 45.100 0.092 0.000 1.059 225 G HN 0.481 nan 8.290 nan 0.000 0.550 226 W N 0.523 121.806 121.300 -0.028 0.000 2.231 226 W HA 0.381 5.042 4.660 0.002 0.000 0.341 226 W C -0.606 175.902 176.519 -0.019 0.000 1.298 226 W CA 0.018 57.346 57.345 -0.028 0.000 1.266 226 W CB 0.601 30.032 29.460 -0.048 0.000 1.172 226 W HN 0.331 nan 8.180 nan 0.000 0.568 227 D N 3.546 123.511 120.400 -0.726 0.000 2.696 227 D HA 0.107 4.749 4.640 0.002 0.000 0.251 227 D C 0.660 176.250 176.300 -1.184 0.000 1.188 227 D CA -0.416 53.084 54.000 -0.833 0.000 0.876 227 D CB 1.396 41.981 40.800 -0.358 0.000 1.334 227 D HN 0.612 nan 8.370 nan 0.000 0.540 228 E N 2.175 121.587 120.200 -1.314 0.000 2.268 228 E HA -0.094 4.257 4.350 0.002 0.000 0.195 228 E C 0.830 177.168 176.600 -0.436 0.000 0.995 228 E CA 0.842 56.713 56.400 -0.882 0.000 0.836 228 E CB 0.059 29.362 29.700 -0.662 0.000 0.763 228 E HN 0.354 nan 8.360 nan 0.000 0.491 229 K N 0.398 120.514 120.400 -0.473 0.000 2.487 229 K HA 0.032 4.354 4.320 0.002 0.000 0.192 229 K C -0.039 176.450 176.600 -0.185 0.000 1.027 229 K CA 0.339 56.369 56.287 -0.428 0.000 1.054 229 K CB 0.242 32.185 32.500 -0.927 0.000 0.824 229 K HN 0.027 nan 8.250 nan 0.000 0.510 230 D N -0.354 119.952 120.400 -0.157 0.000 2.505 230 D HA 0.158 4.799 4.640 0.002 0.000 0.250 230 D C 0.099 176.407 176.300 0.013 0.000 1.164 230 D CA -0.244 53.743 54.000 -0.020 0.000 0.870 230 D CB 1.655 42.451 40.800 -0.005 0.000 1.160 230 D HN -0.252 nan 8.370 nan 0.000 0.549 231 S N 1.349 117.086 115.700 0.062 0.000 2.399 231 S HA -0.123 4.348 4.470 0.002 0.000 0.231 231 S C 1.783 176.460 174.600 0.127 0.000 1.022 231 S CA 1.747 60.007 58.200 0.100 0.000 0.983 231 S CB 0.054 63.308 63.200 0.090 0.000 0.803 231 S HN 0.754 nan 8.310 nan 0.000 0.480 232 T N -0.050 114.573 114.554 0.115 0.000 3.081 232 T HA 0.140 4.492 4.350 0.002 0.000 0.250 232 T C 0.801 175.554 174.700 0.088 0.000 1.100 232 T CA 0.212 62.393 62.100 0.135 0.000 1.038 232 T CB -0.224 68.755 68.868 0.185 0.000 0.962 232 T HN 0.312 nan 8.240 nan 0.000 0.516 233 S N 1.343 117.096 115.700 0.088 0.000 2.548 233 S HA 0.657 5.129 4.470 0.002 0.000 0.277 233 S C 0.241 174.994 174.600 0.255 0.000 1.315 233 S CA -0.708 57.563 58.200 0.117 0.000 1.050 233 S CB 0.806 64.040 63.200 0.056 0.000 0.918 233 S HN 0.632 nan 8.310 nan 0.000 0.497 234 A N 3.086 126.045 122.820 0.231 0.000 2.327 234 A HA 0.439 4.760 4.320 0.002 0.000 0.283 234 A C 0.349 177.979 177.584 0.076 0.000 1.127 234 A CA -0.875 51.241 52.037 0.132 0.000 0.810 234 A CB 0.242 19.248 19.000 0.011 0.000 1.066 234 A HN 0.900 nan 8.150 nan 0.000 0.492 235 K N 1.669 122.001 120.400 -0.113 0.000 2.502 235 K HA 0.367 4.689 4.320 0.002 0.000 0.244 235 K C -1.139 175.289 176.600 -0.288 0.000 1.249 235 K CA 0.097 56.190 56.287 -0.322 0.000 1.193 235 K CB -0.030 32.166 32.500 -0.506 0.000 1.674 235 K HN 0.395 nan 8.250 nan 0.000 0.302 236 V N 3.073 122.835 119.914 -0.253 0.000 2.638 236 V HA 0.270 4.391 4.120 0.002 0.000 0.306 236 V C -2.061 173.910 176.094 -0.206 0.000 1.052 236 V CA -2.108 59.995 62.300 -0.328 0.000 0.885 236 V CB 1.689 33.141 31.823 -0.619 0.000 0.999 236 V HN 0.491 nan 8.190 nan 0.000 0.424 237 P HA 0.146 nan 4.420 nan 0.000 0.268 237 P C -0.508 176.688 177.300 -0.174 0.000 1.204 237 P CA 0.017 63.026 63.100 -0.150 0.000 0.768 237 P CB 0.720 32.335 31.700 -0.142 0.000 0.842 238 V N 5.579 125.374 119.914 -0.199 0.000 2.455 238 V HA 0.146 4.268 4.120 0.002 0.000 0.273 238 V C -1.742 174.056 176.094 -0.493 0.000 1.045 238 V CA -1.263 60.817 62.300 -0.367 0.000 0.976 238 V CB 0.082 31.694 31.823 -0.352 0.000 0.993 238 V HN 0.581 nan 8.190 nan 0.000 0.475 239 P HA 0.184 nan 4.420 nan 0.000 0.271 239 P C -0.238 176.611 177.300 -0.752 0.000 1.218 239 P CA -0.376 62.364 63.100 -0.600 0.000 0.780 239 P CB 0.461 31.894 31.700 -0.444 0.000 0.901 240 E N 1.729 121.724 120.200 -0.342 0.000 1.842 240 E HA -0.026 4.325 4.350 0.002 0.000 0.278 240 E C 0.281 176.850 176.600 -0.051 0.000 1.171 240 E CA -0.052 56.232 56.400 -0.193 0.000 1.127 240 E CB -0.188 29.456 29.700 -0.092 0.000 1.100 240 E HN 0.515 nan 8.360 nan 0.000 0.456 241 W N 0.825 122.138 121.300 0.021 0.000 2.402 241 W HA -0.171 4.490 4.660 0.003 0.000 0.286 241 W C 2.334 178.853 176.519 -0.001 0.000 1.221 241 W CA 1.319 58.676 57.345 0.019 0.000 1.257 241 W CB -1.014 28.466 29.460 0.034 0.000 1.120 241 W HN 0.433 nan 8.180 nan 0.000 0.551 242 S N -0.004 115.819 115.700 0.204 0.000 2.399 242 S HA -0.174 4.298 4.470 0.002 0.000 0.231 242 S C 1.374 176.001 174.600 0.045 0.000 1.022 242 S CA 1.215 59.478 58.200 0.105 0.000 0.983 242 S CB -0.355 62.895 63.200 0.084 0.000 0.803 242 S HN 0.063 nan 8.310 nan 0.000 0.480 243 E N 0.473 120.700 120.200 0.046 0.000 2.479 243 E HA 0.232 4.583 4.350 0.002 0.000 0.193 243 E C 1.370 177.983 176.600 0.021 0.000 1.049 243 E CA 0.324 56.735 56.400 0.018 0.000 0.870 243 E CB 0.235 29.942 29.700 0.011 0.000 0.944 243 E HN 0.685 nan 8.360 nan 0.000 0.492 244 E N -0.709 119.527 120.200 0.060 0.000 2.399 244 E HA -0.038 4.314 4.350 0.002 0.000 0.205 244 E C 1.872 178.501 176.600 0.048 0.000 0.906 244 E CA 0.383 56.832 56.400 0.082 0.000 0.998 244 E CB 0.458 30.263 29.700 0.174 0.000 1.002 244 E HN 0.070 nan 8.360 nan 0.000 0.501 245 V N -0.139 119.775 119.914 -0.000 0.000 2.490 245 V HA -0.184 3.937 4.120 0.002 0.000 0.250 245 V C 1.856 177.788 176.094 -0.270 0.000 1.061 245 V CA 1.652 63.901 62.300 -0.086 0.000 1.064 245 V CB -0.488 31.256 31.823 -0.132 0.000 0.670 245 V HN 0.058 nan 8.190 nan 0.000 0.461 246 K N 0.426 120.599 120.400 -0.378 0.000 2.296 246 K HA 0.061 4.382 4.320 0.002 0.000 0.200 246 K C 0.898 177.474 176.600 -0.040 0.000 1.048 246 K CA 0.387 56.422 56.287 -0.419 0.000 0.966 246 K CB -0.017 32.303 32.500 -0.301 0.000 0.754 246 K HN 0.533 nan 8.250 nan 0.000 0.466 247 K N 1.344 121.742 120.400 -0.003 0.000 2.286 247 K HA 0.018 4.339 4.320 0.002 0.000 0.256 247 K C -0.247 176.412 176.600 0.098 0.000 0.999 247 K CA 0.333 56.653 56.287 0.054 0.000 0.908 247 K CB 0.629 33.158 32.500 0.048 0.000 0.981 247 K HN -0.012 nan 8.250 nan 0.000 0.500 248 E N 1.093 121.345 120.200 0.086 0.000 2.218 248 E HA 0.222 4.574 4.350 0.002 0.000 0.263 248 E C -1.683 174.946 176.600 0.047 0.000 0.879 248 E CA -0.573 55.879 56.400 0.085 0.000 0.762 248 E CB 1.651 31.398 29.700 0.078 0.000 1.166 248 E HN 0.169 nan 8.360 nan 0.000 0.415 249 V N 5.199 125.138 119.914 0.041 0.000 2.398 249 V HA 0.295 4.417 4.120 0.002 0.000 0.286 249 V C 0.148 176.217 176.094 -0.042 0.000 1.026 249 V CA -0.775 61.535 62.300 0.017 0.000 0.868 249 V CB 1.520 33.371 31.823 0.046 0.000 0.982 249 V HN 0.627 nan 8.190 nan 0.000 0.443 250 K N 2.763 123.136 120.400 -0.044 0.000 2.270 250 K HA 0.383 4.704 4.320 0.002 0.000 0.276 250 K C 1.100 177.652 176.600 -0.080 0.000 1.023 250 K CA 0.725 56.964 56.287 -0.080 0.000 0.955 250 K CB 1.038 33.508 32.500 -0.049 0.000 0.975 250 K HN 1.105 nan 8.250 nan 0.000 0.471 251 G N 2.373 111.099 108.800 -0.122 0.000 2.221 251 G HA2 -0.260 3.702 3.960 0.002 0.000 0.265 251 G HA3 -0.260 3.702 3.960 0.002 0.000 0.265 251 G C 0.118 174.993 174.900 -0.042 0.000 1.041 251 G CA -0.028 45.025 45.100 -0.080 0.000 0.807 251 G HN 0.471 nan 8.290 nan 0.000 0.502 252 L N -0.821 120.359 121.223 -0.073 0.000 2.467 252 L HA 0.437 4.779 4.340 0.002 0.000 0.270 252 L C 0.950 177.927 176.870 0.178 0.000 1.205 252 L CA 0.248 55.135 54.840 0.077 0.000 0.828 252 L CB 0.614 42.783 42.059 0.184 0.000 1.101 252 L HN 0.136 nan 8.230 nan 0.000 0.479 253 K N 2.902 123.420 120.400 0.196 0.000 2.378 253 K HA 0.628 4.949 4.320 0.002 0.000 0.252 253 K C -1.273 175.422 176.600 0.159 0.000 0.931 253 K CA -0.581 55.807 56.287 0.168 0.000 0.794 253 K CB 2.451 35.014 32.500 0.106 0.000 1.181 253 K HN 0.360 nan 8.250 nan 0.000 0.425 254 I N 1.408 122.045 120.570 0.111 0.000 2.406 254 I HA 0.296 4.468 4.170 0.002 0.000 0.290 254 I C 0.279 176.418 176.117 0.037 0.000 0.999 254 I CA -0.629 60.704 61.300 0.054 0.000 1.124 254 I CB 2.057 40.029 38.000 -0.047 0.000 1.289 254 I HN 0.653 nan 8.210 nan 0.000 0.441 255 G N 7.018 115.838 108.800 0.033 0.000 2.332 255 G HA2 0.657 4.619 3.960 0.002 0.000 0.310 255 G HA3 0.657 4.619 3.960 0.002 0.000 0.310 255 G C -0.707 174.176 174.900 -0.029 0.000 1.123 255 G CA -0.479 44.606 45.100 -0.025 0.000 0.873 255 G HN 0.471 nan 8.290 nan 0.000 0.460 256 L N 3.612 124.811 121.223 -0.039 0.000 2.295 256 L HA 0.303 4.645 4.340 0.002 0.000 0.281 256 L C -2.375 174.313 176.870 -0.303 0.000 1.018 256 L CA -2.032 52.790 54.840 -0.031 0.000 0.841 256 L CB 2.336 44.508 42.059 0.187 0.000 1.218 256 L HN 0.274 nan 8.230 nan 0.000 0.424 257 P HA 0.085 nan 4.420 nan 0.000 0.266 257 P C 0.205 176.881 177.300 -1.039 0.000 1.215 257 P CA -0.053 62.551 63.100 -0.827 0.000 0.763 257 P CB 0.705 31.599 31.700 -1.343 0.000 0.806 258 K N 2.267 122.135 120.400 -0.886 0.000 2.160 258 K HA -0.218 4.104 4.320 0.002 0.000 0.206 258 K C 1.317 177.477 176.600 -0.732 0.000 1.047 258 K CA 1.657 57.373 56.287 -0.952 0.000 0.930 258 K CB -0.086 32.197 32.500 -0.362 0.000 0.720 258 K HN 0.446 nan 8.250 nan 0.000 0.450 259 E N -0.262 119.595 120.200 -0.571 0.000 2.274 259 E HA -0.088 4.264 4.350 0.002 0.000 0.194 259 E C 1.276 177.715 176.600 -0.268 0.000 0.996 259 E CA 0.687 56.897 56.400 -0.318 0.000 0.840 259 E CB -0.025 29.514 29.700 -0.269 0.000 0.772 259 E HN 0.176 nan 8.360 nan 0.000 0.491 260 F N -0.581 118.925 119.950 -0.740 0.000 2.502 260 F HA 0.003 4.530 4.527 0.001 0.000 0.298 260 F C 1.252 176.857 175.800 -0.325 0.000 1.111 260 F CA 0.100 57.535 58.000 -0.942 0.000 1.445 260 F CB -0.488 38.020 39.000 -0.820 0.000 1.081 260 F HN 0.034 nan 8.300 nan 0.000 0.558 261 F N 0.555 120.507 119.950 0.003 0.000 2.293 261 F HA -0.104 4.423 4.527 0.001 0.000 0.300 261 F C 2.086 177.932 175.800 0.077 0.000 1.086 261 F CA 0.603 58.624 58.000 0.034 0.000 1.375 261 F CB -0.998 38.010 39.000 0.014 0.000 1.045 261 F HN -0.010 nan 8.300 nan 0.000 0.516 262 E N -1.023 119.350 120.200 0.287 0.000 2.502 262 E HA -0.087 4.265 4.350 0.002 0.000 0.194 262 E C -0.259 176.518 176.600 0.295 0.000 1.062 262 E CA 0.216 56.764 56.400 0.246 0.000 0.867 262 E CB -0.288 29.528 29.700 0.192 0.000 0.888 262 E HN 0.237 nan 8.360 nan 0.000 0.510 263 Y N 1.857 122.190 120.300 0.055 0.000 2.359 263 Y HA 0.088 4.640 4.550 0.002 0.000 0.334 263 Y C 0.596 176.489 175.900 -0.011 0.000 1.058 263 Y CA -1.064 57.031 58.100 -0.008 0.000 1.244 263 Y CB 0.373 38.788 38.460 -0.073 0.000 1.187 263 Y HN -0.144 nan 8.280 nan 0.000 0.510 264 E N 4.409 124.647 120.200 0.064 0.000 2.292 264 E HA 0.150 4.502 4.350 0.002 0.000 0.265 264 E C -0.862 175.756 176.600 0.030 0.000 1.093 264 E CA 0.110 56.529 56.400 0.032 0.000 0.922 264 E CB 0.240 29.934 29.700 -0.010 0.000 1.001 264 E HN 0.450 nan 8.360 nan 0.000 0.444 265 L N 2.931 124.178 121.223 0.040 0.000 2.331 265 L HA 0.242 4.583 4.340 0.002 0.000 0.275 265 L C 0.471 177.353 176.870 0.020 0.000 1.022 265 L CA -0.868 53.987 54.840 0.025 0.000 0.812 265 L CB 1.558 43.633 42.059 0.027 0.000 1.257 265 L HN 0.409 nan 8.230 nan 0.000 0.435 266 Q N 2.608 122.418 119.800 0.016 0.000 2.337 266 Q HA 0.044 4.386 4.340 0.002 0.000 0.270 266 Q C -1.568 174.443 176.000 0.019 0.000 1.002 266 Q CA -1.436 54.377 55.803 0.015 0.000 0.888 266 Q CB 1.141 29.887 28.738 0.013 0.000 1.222 266 Q HN 0.315 nan 8.270 nan 0.000 0.400 267 P HA -0.232 nan 4.420 nan 0.000 0.216 267 P C 0.654 177.969 177.300 0.025 0.000 1.153 267 P CA 1.425 64.538 63.100 0.022 0.000 0.858 267 P CB 0.332 32.043 31.700 0.017 0.000 0.789 268 Q N -0.852 118.959 119.800 0.018 0.000 2.096 268 Q HA -0.118 4.224 4.340 0.002 0.000 0.204 268 Q C 2.114 178.124 176.000 0.017 0.000 0.982 268 Q CA 1.430 57.243 55.803 0.016 0.000 0.850 268 Q CB -1.366 27.375 28.738 0.005 0.000 0.901 268 Q HN 0.114 nan 8.270 nan 0.000 0.422 269 V N 0.813 120.735 119.914 0.013 0.000 2.295 269 V HA -0.280 3.841 4.120 0.002 0.000 0.246 269 V C 2.191 178.323 176.094 0.063 0.000 1.049 269 V CA 1.923 64.231 62.300 0.014 0.000 1.024 269 V CB -0.611 31.210 31.823 -0.002 0.000 0.648 269 V HN 0.321 nan 8.190 nan 0.000 0.447 270 K N 0.031 120.470 120.400 0.065 0.000 2.001 270 K HA -0.275 4.046 4.320 0.002 0.000 0.214 270 K C 2.266 178.941 176.600 0.124 0.000 1.050 270 K CA 2.260 58.610 56.287 0.106 0.000 0.934 270 K CB -0.218 32.323 32.500 0.069 0.000 0.718 270 K HN 0.540 nan 8.250 nan 0.000 0.443 271 E N -0.414 119.831 120.200 0.074 0.000 2.058 271 E HA -0.235 4.116 4.350 0.002 0.000 0.194 271 E C 1.947 178.585 176.600 0.062 0.000 0.997 271 E CA 1.218 57.652 56.400 0.057 0.000 0.801 271 E CB -0.158 29.565 29.700 0.039 0.000 0.746 271 E HN 0.442 nan 8.360 nan 0.000 0.450 272 A N 0.710 123.568 122.820 0.062 0.000 1.908 272 A HA -0.220 4.101 4.320 0.002 0.000 0.218 272 A C 1.980 179.617 177.584 0.089 0.000 1.181 272 A CA 1.411 53.476 52.037 0.047 0.000 0.627 272 A CB -0.719 18.282 19.000 0.003 0.000 0.818 272 A HN 0.365 nan 8.150 nan 0.000 0.445 273 F N 0.761 120.706 119.950 -0.009 0.000 2.163 273 F HA -0.048 4.480 4.527 0.003 0.000 0.297 273 F C 2.186 178.030 175.800 0.073 0.000 1.094 273 F CA 1.816 59.838 58.000 0.037 0.000 1.290 273 F CB -0.375 38.639 39.000 0.023 0.000 1.017 273 F HN 0.360 nan 8.300 nan 0.000 0.483 274 E N -0.053 120.149 120.200 0.003 0.000 2.097 274 E HA -0.295 4.057 4.350 0.002 0.000 0.196 274 E C 2.097 178.617 176.600 -0.133 0.000 1.000 274 E CA 1.321 57.662 56.400 -0.099 0.000 0.804 274 E CB -0.546 29.152 29.700 -0.003 0.000 0.740 274 E HN 0.464 nan 8.360 nan 0.000 0.454 275 N N 0.489 119.160 118.700 -0.048 0.000 2.120 275 N HA -0.173 4.568 4.740 0.002 0.000 0.188 275 N C 1.871 177.368 175.510 -0.022 0.000 1.024 275 N CA 0.826 53.870 53.050 -0.011 0.000 0.852 275 N CB -0.140 38.373 38.487 0.045 0.000 1.003 275 N HN 0.071 nan 8.380 nan 0.000 0.424 276 F N 2.125 121.915 119.950 -0.266 0.000 2.120 276 F HA -0.159 4.369 4.527 0.002 0.000 0.300 276 F C 2.153 177.670 175.800 -0.472 0.000 1.095 276 F CA 1.164 58.879 58.000 -0.475 0.000 1.249 276 F CB -0.389 38.236 39.000 -0.626 0.000 0.995 276 F HN 0.004 nan 8.300 nan 0.000 0.480 277 I N 0.311 120.477 120.570 -0.673 0.000 2.286 277 I HA -0.199 3.972 4.170 0.002 0.000 0.245 277 I C 2.279 178.179 176.117 -0.362 0.000 1.104 277 I CA 1.133 62.032 61.300 -0.670 0.000 1.397 277 I CB -1.286 36.331 38.000 -0.637 0.000 1.072 277 I HN 0.181 nan 8.210 nan 0.000 0.417 278 K N 0.529 120.791 120.400 -0.229 0.000 2.063 278 K HA -0.233 4.089 4.320 0.002 0.000 0.208 278 K C 2.038 178.598 176.600 -0.066 0.000 1.048 278 K CA 1.456 57.676 56.287 -0.110 0.000 0.928 278 K CB -0.063 32.400 32.500 -0.061 0.000 0.713 278 K HN 0.072 nan 8.250 nan 0.000 0.442 279 E N 0.998 121.168 120.200 -0.049 0.000 2.150 279 E HA -0.078 4.273 4.350 0.002 0.000 0.193 279 E C 1.794 178.423 176.600 0.048 0.000 0.985 279 E CA 0.848 57.283 56.400 0.058 0.000 0.814 279 E CB -0.034 29.795 29.700 0.214 0.000 0.752 279 E HN 0.192 nan 8.360 nan 0.000 0.466 280 L N -0.036 121.114 121.223 -0.122 0.000 2.109 280 L HA -0.102 4.240 4.340 0.002 0.000 0.207 280 L C 2.442 179.383 176.870 0.118 0.000 1.086 280 L CA 1.233 56.025 54.840 -0.080 0.000 0.760 280 L CB -0.283 41.436 42.059 -0.567 0.000 0.910 280 L HN 0.166 nan 8.230 nan 0.000 0.437 281 E N 0.736 120.935 120.200 -0.002 0.000 2.070 281 E HA -0.277 4.074 4.350 0.002 0.000 0.197 281 E C 2.117 178.756 176.600 0.064 0.000 1.004 281 E CA 1.529 57.955 56.400 0.043 0.000 0.805 281 E CB 0.088 29.778 29.700 -0.016 0.000 0.744 281 E HN 0.281 nan 8.360 nan 0.000 0.451 282 K N -0.027 120.405 120.400 0.052 0.000 2.152 282 K HA -0.151 4.170 4.320 0.002 0.000 0.206 282 K C 1.749 178.390 176.600 0.068 0.000 1.048 282 K CA 1.236 57.555 56.287 0.053 0.000 0.933 282 K CB 0.025 32.557 32.500 0.055 0.000 0.721 282 K HN 0.186 nan 8.250 nan 0.000 0.447 283 E N -0.760 119.509 120.200 0.116 0.000 2.502 283 E HA -0.004 4.348 4.350 0.002 0.000 0.194 283 E C 0.983 177.592 176.600 0.014 0.000 1.062 283 E CA 0.627 57.093 56.400 0.110 0.000 0.867 283 E CB 0.863 30.695 29.700 0.220 0.000 0.888 283 E HN 0.527 nan 8.360 nan 0.000 0.510 284 G N 1.016 109.824 108.800 0.014 0.000 2.168 284 G HA2 -0.219 3.743 3.960 0.002 0.000 0.197 284 G HA3 -0.219 3.743 3.960 0.002 0.000 0.197 284 G C -0.058 174.755 174.900 -0.146 0.000 0.997 284 G CA -0.560 44.491 45.100 -0.082 0.000 0.658 284 G HN 0.146 nan 8.290 nan 0.000 0.513 285 F N 1.830 121.769 119.950 -0.019 0.000 2.456 285 F HA 0.450 4.978 4.527 0.003 0.000 0.358 285 F C 1.032 176.813 175.800 -0.032 0.000 1.095 285 F CA -0.118 57.866 58.000 -0.028 0.000 1.216 285 F CB 0.920 39.884 39.000 -0.059 0.000 1.125 285 F HN 0.112 nan 8.300 nan 0.000 0.549 286 E N 3.909 124.195 120.200 0.143 0.000 2.289 286 E HA 0.227 4.579 4.350 0.002 0.000 0.278 286 E C -0.970 175.681 176.600 0.085 0.000 1.032 286 E CA -0.579 55.872 56.400 0.085 0.000 0.854 286 E CB 0.632 30.363 29.700 0.052 0.000 1.046 286 E HN 0.312 nan 8.360 nan 0.000 0.409 287 I N 4.956 125.553 120.570 0.045 0.000 2.339 287 I HA 0.303 4.474 4.170 0.002 0.000 0.290 287 I C -0.057 176.074 176.117 0.023 0.000 0.994 287 I CA -0.447 60.866 61.300 0.021 0.000 1.191 287 I CB 1.033 39.025 38.000 -0.013 0.000 1.343 287 I HN 0.437 nan 8.210 nan 0.000 0.458 288 K N 5.104 125.518 120.400 0.024 0.000 2.371 288 K HA 0.453 4.774 4.320 0.002 0.000 0.251 288 K C -0.505 176.101 176.600 0.011 0.000 0.934 288 K CA -0.822 55.475 56.287 0.017 0.000 0.798 288 K CB 2.610 35.115 32.500 0.009 0.000 1.204 288 K HN 0.444 nan 8.250 nan 0.000 0.427 289 E N 2.146 122.356 120.200 0.017 0.000 2.290 289 E HA 0.154 4.506 4.350 0.002 0.000 0.277 289 E C -0.153 176.396 176.600 -0.085 0.000 1.035 289 E CA -0.412 55.989 56.400 0.001 0.000 0.873 289 E CB 1.245 30.985 29.700 0.067 0.000 1.029 289 E HN 0.340 nan 8.360 nan 0.000 0.419 290 V N -0.123 119.683 119.914 -0.180 0.000 3.103 290 V HA 0.645 4.767 4.120 0.002 0.000 0.318 290 V C -0.190 175.712 176.094 -0.321 0.000 1.114 290 V CA -0.836 61.324 62.300 -0.234 0.000 1.020 290 V CB 2.144 33.807 31.823 -0.267 0.000 1.085 290 V HN 0.458 nan 8.190 nan 0.000 0.446 291 S N 2.003 117.519 115.700 -0.307 0.000 2.472 291 S HA 0.785 5.256 4.470 0.002 0.000 0.303 291 S C -0.525 173.836 174.600 -0.397 0.000 1.099 291 S CA -0.516 57.488 58.200 -0.328 0.000 1.077 291 S CB 0.991 64.054 63.200 -0.228 0.000 1.031 291 S HN 0.692 nan 8.310 nan 0.000 0.487 292 L N 4.048 125.001 121.223 -0.450 0.000 2.488 292 L HA 0.321 4.662 4.340 0.002 0.000 0.250 292 L C -1.894 174.790 176.870 -0.311 0.000 1.280 292 L CA -1.705 52.864 54.840 -0.452 0.000 0.929 292 L CB 1.439 43.084 42.059 -0.691 0.000 1.200 292 L HN 0.405 nan 8.230 nan 0.000 0.495 293 P HA -0.168 nan 4.420 nan 0.000 0.220 293 P C 0.735 177.848 177.300 -0.312 0.000 1.144 293 P CA 1.548 64.456 63.100 -0.321 0.000 0.800 293 P CB 0.189 31.641 31.700 -0.414 0.000 0.772 294 H N -1.604 117.479 119.070 0.022 0.000 2.648 294 H HA 0.055 4.612 4.556 0.003 0.000 0.265 294 H C 1.871 177.320 175.328 0.201 0.000 0.961 294 H CA 0.097 56.258 56.048 0.189 0.000 1.185 294 H CB -0.293 29.544 29.762 0.125 0.000 1.449 294 H HN -0.102 nan 8.280 nan 0.000 0.523 295 V N 0.941 120.946 119.914 0.151 0.000 2.380 295 V HA -0.353 3.768 4.120 0.002 0.000 0.251 295 V C 2.173 178.409 176.094 0.238 0.000 1.063 295 V CA 2.190 64.607 62.300 0.195 0.000 1.055 295 V CB -0.694 31.207 31.823 0.130 0.000 0.657 295 V HN 0.490 nan 8.190 nan 0.000 0.455 296 K N -0.037 120.437 120.400 0.123 0.000 2.281 296 K HA -0.197 4.125 4.320 0.002 0.000 0.203 296 K C 1.831 178.346 176.600 -0.142 0.000 1.046 296 K CA 2.094 58.372 56.287 -0.016 0.000 0.938 296 K CB -0.657 31.737 32.500 -0.178 0.000 0.737 296 K HN 0.531 nan 8.250 nan 0.000 0.458 297 Y N 1.449 121.816 120.300 0.111 0.000 2.529 297 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 297 Y C 2.242 178.194 175.900 0.086 0.000 1.177 297 Y CA 0.148 58.297 58.100 0.083 0.000 1.305 297 Y CB 0.198 38.704 38.460 0.078 0.000 1.047 297 Y HN 0.097 nan 8.280 nan 0.000 0.522 298 S N 0.096 115.928 115.700 0.221 0.000 2.374 298 S HA -0.171 4.301 4.470 0.002 0.000 0.227 298 S C 1.982 176.677 174.600 0.158 0.000 1.037 298 S CA 1.223 59.530 58.200 0.179 0.000 1.024 298 S CB -0.218 63.088 63.200 0.177 0.000 0.861 298 S HN 0.334 nan 8.310 nan 0.000 0.456 299 I N 1.489 122.149 120.570 0.150 0.000 2.277 299 I HA 0.007 4.179 4.170 0.002 0.000 0.243 299 I C -0.974 175.320 176.117 0.296 0.000 1.094 299 I CA 0.638 62.060 61.300 0.204 0.000 1.393 299 I CB -2.290 35.795 38.000 0.143 0.000 1.078 299 I HN 0.138 nan 8.210 nan 0.000 0.417 300 P HA -0.108 nan 4.420 nan 0.000 0.215 300 P C 1.802 179.196 177.300 0.158 0.000 1.153 300 P CA 1.709 64.924 63.100 0.190 0.000 0.853 300 P CB -0.123 31.673 31.700 0.160 0.000 0.788 301 T N -1.496 113.136 114.554 0.131 0.000 2.652 301 T HA -0.225 4.126 4.350 0.002 0.000 0.267 301 T C 1.668 176.383 174.700 0.026 0.000 1.039 301 T CA 1.405 63.533 62.100 0.047 0.000 1.153 301 T CB -1.163 67.729 68.868 0.040 0.000 0.863 301 T HN 0.108 nan 8.240 nan 0.000 0.428 302 Y N 0.330 120.583 120.300 -0.079 0.000 2.224 302 Y HA -0.132 4.419 4.550 0.002 0.000 0.289 302 Y C 1.424 177.149 175.900 -0.292 0.000 1.146 302 Y CA 1.154 59.117 58.100 -0.229 0.000 1.182 302 Y CB -0.224 38.048 38.460 -0.313 0.000 0.983 302 Y HN 0.243 nan 8.280 nan 0.000 0.524 303 Y N -0.231 120.106 120.300 0.062 0.000 2.470 303 Y HA 0.122 4.674 4.550 0.002 0.000 0.302 303 Y C 1.286 177.174 175.900 -0.020 0.000 1.194 303 Y CA 0.246 58.322 58.100 -0.040 0.000 1.271 303 Y CB -0.119 38.311 38.460 -0.050 0.000 1.092 303 Y HN 0.180 nan 8.280 nan 0.000 0.513 304 I N -1.881 118.727 120.570 0.064 0.000 3.366 304 I HA -0.095 4.077 4.170 0.002 0.000 0.267 304 I C 1.818 177.948 176.117 0.022 0.000 1.149 304 I CA 0.322 61.679 61.300 0.096 0.000 1.436 304 I CB 0.057 38.112 38.000 0.092 0.000 1.379 304 I HN 0.015 nan 8.210 nan 0.000 0.460 305 I N 1.447 121.947 120.570 -0.117 0.000 2.127 305 I HA -0.311 3.860 4.170 0.002 0.000 0.241 305 I C 2.862 178.860 176.117 -0.198 0.000 1.075 305 I CA 1.688 62.901 61.300 -0.145 0.000 1.334 305 I CB -0.513 37.308 38.000 -0.299 0.000 1.040 305 I HN 0.207 nan 8.210 nan 0.000 0.405 306 A N 1.350 123.854 122.820 -0.526 0.000 1.859 306 A HA -0.157 4.164 4.320 0.002 0.000 0.217 306 A C 0.069 177.519 177.584 -0.223 0.000 1.198 306 A CA 2.077 53.720 52.037 -0.657 0.000 0.629 306 A CB -2.093 16.182 19.000 -1.208 0.000 0.830 306 A HN 0.286 nan 8.150 nan 0.000 0.446 307 P HA -0.061 nan 4.420 nan 0.000 0.218 307 P C 1.654 178.955 177.300 0.002 0.000 1.149 307 P CA 1.628 64.738 63.100 0.016 0.000 0.817 307 P CB -0.065 31.664 31.700 0.049 0.000 0.785 308 S N -0.088 115.621 115.700 0.015 0.000 2.343 308 S HA -0.176 4.296 4.470 0.002 0.000 0.219 308 S C 1.801 176.360 174.600 -0.069 0.000 1.033 308 S CA 1.297 59.494 58.200 -0.005 0.000 1.014 308 S CB -0.913 62.340 63.200 0.088 0.000 0.915 308 S HN 0.337 nan 8.310 nan 0.000 0.435 309 E N 1.336 121.507 120.200 -0.048 0.000 2.153 309 E HA -0.109 4.243 4.350 0.002 0.000 0.194 309 E C 2.303 178.880 176.600 -0.039 0.000 0.988 309 E CA 0.940 57.300 56.400 -0.066 0.000 0.811 309 E CB -0.258 29.404 29.700 -0.063 0.000 0.746 309 E HN 0.501 nan 8.360 nan 0.000 0.466 310 A N 1.697 124.521 122.820 0.007 0.000 1.902 310 A HA -0.210 4.112 4.320 0.002 0.000 0.217 310 A C 2.382 179.917 177.584 -0.081 0.000 1.181 310 A CA 1.900 53.966 52.037 0.049 0.000 0.623 310 A CB -0.650 18.453 19.000 0.172 0.000 0.818 310 A HN 0.338 nan 8.150 nan 0.000 0.443 311 S N -0.712 114.933 115.700 -0.091 0.000 2.399 311 S HA -0.154 4.318 4.470 0.002 0.000 0.231 311 S C 2.137 176.667 174.600 -0.117 0.000 1.022 311 S CA 1.818 59.945 58.200 -0.122 0.000 0.983 311 S CB -0.688 62.455 63.200 -0.094 0.000 0.803 311 S HN 0.536 nan 8.310 nan 0.000 0.480 312 S N 2.198 117.834 115.700 -0.106 0.000 2.357 312 S HA -0.024 4.448 4.470 0.002 0.000 0.221 312 S C 1.825 176.365 174.600 -0.100 0.000 1.031 312 S CA 1.024 59.160 58.200 -0.107 0.000 0.982 312 S CB -0.763 62.368 63.200 -0.114 0.000 0.853 312 S HN 0.613 nan 8.310 nan 0.000 0.458 313 N N 0.918 119.572 118.700 -0.077 0.000 2.520 313 N HA 0.024 4.766 4.740 0.002 0.000 0.185 313 N C 0.767 176.218 175.510 -0.097 0.000 1.068 313 N CA 0.566 53.580 53.050 -0.060 0.000 0.911 313 N CB -0.204 38.288 38.487 0.009 0.000 0.961 313 N HN 0.318 nan 8.380 nan 0.000 0.446 314 L N -0.243 120.908 121.223 -0.121 0.000 2.693 314 L HA 0.307 4.648 4.340 0.002 0.000 0.235 314 L C 1.848 178.697 176.870 -0.035 0.000 1.127 314 L CA 0.037 54.835 54.840 -0.070 0.000 0.914 314 L CB -0.257 41.639 42.059 -0.271 0.000 1.193 314 L HN -0.059 nan 8.230 nan 0.000 0.502 315 A N 0.628 123.376 122.820 -0.119 0.000 2.070 315 A HA -0.191 4.131 4.320 0.002 0.000 0.220 315 A C 2.330 179.808 177.584 -0.177 0.000 1.159 315 A CA 1.490 53.453 52.037 -0.123 0.000 0.656 315 A CB -0.515 18.401 19.000 -0.140 0.000 0.800 315 A HN 0.561 nan 8.150 nan 0.000 0.453 316 R N -1.783 118.535 120.500 -0.304 0.000 2.276 316 R HA -0.016 4.326 4.340 0.002 0.000 0.203 316 R C -0.601 175.468 176.300 -0.385 0.000 1.017 316 R CA 0.259 56.139 56.100 -0.367 0.000 1.010 316 R CB -0.372 29.684 30.300 -0.405 0.000 0.900 316 R HN 0.404 nan 8.270 nan 0.000 0.469 317 Y N 2.748 123.086 120.300 0.063 0.000 2.556 317 Y HA 0.166 4.717 4.550 0.002 0.000 0.352 317 Y C -0.031 175.840 175.900 -0.047 0.000 1.006 317 Y CA -1.235 56.895 58.100 0.050 0.000 1.277 317 Y CB 0.784 39.348 38.460 0.174 0.000 1.136 317 Y HN 0.287 nan 8.280 nan 0.000 0.523 318 D N -0.424 119.994 120.400 0.030 0.000 2.480 318 D HA 0.133 4.774 4.640 0.002 0.000 0.276 318 D C 1.446 177.786 176.300 0.066 0.000 1.294 318 D CA 0.294 54.341 54.000 0.079 0.000 0.829 318 D CB -0.034 40.815 40.800 0.081 0.000 1.242 318 D HN 0.571 nan 8.370 nan 0.000 0.513 319 G N 0.345 109.125 108.800 -0.033 0.000 2.162 319 G HA2 -0.327 3.635 3.960 0.002 0.000 0.260 319 G HA3 -0.327 3.635 3.960 0.002 0.000 0.260 319 G C 0.937 175.759 174.900 -0.130 0.000 0.976 319 G CA 0.652 45.702 45.100 -0.084 0.000 0.655 319 G HN 0.374 nan 8.290 nan 0.000 0.533 320 V N -0.234 119.596 119.914 -0.139 0.000 2.403 320 V HA 0.103 4.224 4.120 0.002 0.000 0.239 320 V C 2.528 178.548 176.094 -0.124 0.000 1.041 320 V CA 2.292 64.515 62.300 -0.128 0.000 1.051 320 V CB -0.235 31.539 31.823 -0.082 0.000 0.704 320 V HN 0.400 nan 8.190 nan 0.000 0.472 321 R N -0.988 119.373 120.500 -0.232 0.000 2.282 321 R HA 0.273 4.614 4.340 0.002 0.000 0.195 321 R C -0.103 176.233 176.300 0.060 0.000 0.909 321 R CA 0.342 56.371 56.100 -0.118 0.000 1.039 321 R CB 0.414 30.654 30.300 -0.100 0.000 1.015 321 R HN 0.700 nan 8.270 nan 0.000 0.513 322 Y N -3.991 116.397 120.300 0.146 0.000 2.779 322 Y HA 0.514 5.066 4.550 0.002 0.000 0.340 322 Y C 0.129 176.150 175.900 0.201 0.000 1.252 322 Y CA -1.151 57.086 58.100 0.228 0.000 1.072 322 Y CB 0.266 38.949 38.460 0.370 0.000 1.343 322 Y HN 0.087 nan 8.280 nan 0.000 0.450 323 G N 0.218 109.332 108.800 0.525 0.000 2.645 323 G HA2 -0.297 3.664 3.960 0.002 0.000 0.246 323 G HA3 -0.297 3.664 3.960 0.002 0.000 0.246 323 G C -1.030 174.028 174.900 0.263 0.000 1.322 323 G CA -0.099 45.237 45.100 0.394 0.000 0.898 323 G HN 1.397 nan 8.290 nan 0.000 0.573 324 Y N 1.280 121.642 120.300 0.104 0.000 2.597 324 Y HA 0.506 5.058 4.550 0.003 0.000 0.336 324 Y C 0.913 176.823 175.900 0.016 0.000 1.216 324 Y CA 0.971 59.102 58.100 0.051 0.000 1.463 324 Y CB 0.531 39.003 38.460 0.019 0.000 1.303 324 Y HN 0.785 nan 8.280 nan 0.000 0.576 325 R N 4.443 124.632 120.500 -0.519 0.000 2.574 325 R HA 0.683 5.025 4.340 0.002 0.000 0.288 325 R C -1.247 174.652 176.300 -0.669 0.000 1.004 325 R CA -0.542 55.307 56.100 -0.419 0.000 0.895 325 R CB 1.162 31.335 30.300 -0.212 0.000 1.191 325 R HN 0.865 nan 8.270 nan 0.000 0.444 326 A N 3.144 125.764 122.820 -0.332 0.000 2.507 326 A HA 0.110 4.432 4.320 0.002 0.000 0.235 326 A C 0.306 177.908 177.584 0.029 0.000 1.070 326 A CA 0.118 52.092 52.037 -0.105 0.000 0.768 326 A CB 0.421 19.493 19.000 0.119 0.000 1.011 326 A HN 0.983 nan 8.150 nan 0.000 0.502 327 K N 0.116 120.533 120.400 0.029 0.000 2.137 327 K HA 0.005 4.326 4.320 0.002 0.000 0.202 327 K C 0.155 176.744 176.600 -0.018 0.000 1.052 327 K CA 0.964 57.261 56.287 0.016 0.000 0.961 327 K CB 0.133 32.626 32.500 -0.012 0.000 0.741 327 K HN 0.794 nan 8.250 nan 0.000 0.452 328 E N 0.251 120.473 120.200 0.036 0.000 2.133 328 E HA 0.225 4.576 4.350 0.002 0.000 0.274 328 E C -1.540 175.111 176.600 0.086 0.000 0.930 328 E CA -0.660 55.715 56.400 -0.042 0.000 0.770 328 E CB 1.191 30.893 29.700 0.005 0.000 1.104 328 E HN 0.051 nan 8.360 nan 0.000 0.403 329 Y N -0.282 120.015 120.300 -0.004 0.000 2.521 329 Y HA 0.355 4.907 4.550 0.003 0.000 0.328 329 Y C -0.293 175.610 175.900 0.005 0.000 1.151 329 Y CA -1.012 57.090 58.100 0.005 0.000 1.054 329 Y CB 0.859 39.310 38.460 -0.015 0.000 1.338 329 Y HN 0.203 nan 8.280 nan 0.000 0.453 330 K N 1.028 121.534 120.400 0.177 0.000 2.354 330 K HA 0.173 4.495 4.320 0.002 0.000 0.194 330 K C -0.943 175.740 176.600 0.139 0.000 1.038 330 K CA 0.658 57.005 56.287 0.099 0.000 1.052 330 K CB 0.382 32.922 32.500 0.067 0.000 0.861 330 K HN 0.838 nan 8.250 nan 0.000 0.535 331 D N -1.107 119.417 120.400 0.206 0.000 2.728 331 D HA -0.046 4.595 4.640 0.002 0.000 0.249 331 D C 0.255 176.625 176.300 0.116 0.000 1.225 331 D CA -0.723 53.368 54.000 0.152 0.000 0.748 331 D CB 0.214 41.085 40.800 0.118 0.000 1.326 331 D HN -0.100 nan 8.370 nan 0.000 0.426 332 I N 0.516 121.102 120.570 0.026 0.000 2.423 332 I HA -0.116 4.056 4.170 0.002 0.000 0.254 332 I C 1.705 177.745 176.117 -0.129 0.000 1.151 332 I CA 1.047 62.243 61.300 -0.172 0.000 1.421 332 I CB -0.225 37.663 38.000 -0.187 0.000 1.079 332 I HN 0.453 nan 8.210 nan 0.000 0.431 333 F N 1.484 121.429 119.950 -0.009 0.000 2.102 333 F HA -0.238 4.290 4.527 0.002 0.000 0.298 333 F C 2.371 178.220 175.800 0.081 0.000 1.105 333 F CA 2.057 60.120 58.000 0.104 0.000 1.239 333 F CB -0.251 38.803 39.000 0.089 0.000 0.991 333 F HN 0.093 nan 8.300 nan 0.000 0.474 334 E N -0.002 120.373 120.200 0.291 0.000 2.106 334 E HA -0.260 4.092 4.350 0.002 0.000 0.192 334 E C 2.278 178.892 176.600 0.022 0.000 0.984 334 E CA 1.300 57.819 56.400 0.199 0.000 0.806 334 E CB -0.272 29.577 29.700 0.249 0.000 0.750 334 E HN 0.518 nan 8.360 nan 0.000 0.458 335 M N 0.076 119.580 119.600 -0.160 0.000 2.065 335 M HA -0.251 4.231 4.480 0.002 0.000 0.259 335 M C 1.844 177.974 176.300 -0.284 0.000 1.069 335 M CA 1.692 56.694 55.300 -0.498 0.000 1.110 335 M CB -0.187 31.820 32.600 -0.987 0.000 1.328 335 M HN 0.085 nan 8.290 nan 0.000 0.405 336 Y N 0.283 120.427 120.300 -0.260 0.000 2.049 336 Y HA -0.203 4.348 4.550 0.003 0.000 0.277 336 Y C 2.755 178.516 175.900 -0.231 0.000 1.143 336 Y CA 1.777 59.727 58.100 -0.250 0.000 1.115 336 Y CB -1.398 36.880 38.460 -0.303 0.000 0.975 336 Y HN 0.394 nan 8.280 nan 0.000 0.487 337 A N -0.351 122.395 122.820 -0.124 0.000 2.015 337 A HA -0.137 4.185 4.320 0.002 0.000 0.219 337 A C 2.302 179.875 177.584 -0.017 0.000 1.163 337 A CA 1.382 53.328 52.037 -0.151 0.000 0.646 337 A CB -0.431 18.387 19.000 -0.304 0.000 0.806 337 A HN 0.422 nan 8.150 nan 0.000 0.448 338 R N -1.139 119.372 120.500 0.018 0.000 2.080 338 R HA -0.026 4.316 4.340 0.002 0.000 0.222 338 R C 2.197 178.557 176.300 0.099 0.000 1.107 338 R CA 1.511 57.656 56.100 0.075 0.000 0.980 338 R CB -0.609 29.756 30.300 0.109 0.000 0.879 338 R HN 0.490 nan 8.270 nan 0.000 0.439 339 T N 0.996 115.596 114.554 0.075 0.000 2.699 339 T HA -0.172 4.179 4.350 0.002 0.000 0.268 339 T C 1.804 176.527 174.700 0.038 0.000 1.036 339 T CA 1.441 63.626 62.100 0.142 0.000 1.147 339 T CB -0.134 68.763 68.868 0.049 0.000 0.862 339 T HN 0.279 nan 8.240 nan 0.000 0.446 340 R N 0.666 121.134 120.500 -0.052 0.000 2.062 340 R HA 0.016 4.358 4.340 0.002 0.000 0.226 340 R C 2.528 178.802 176.300 -0.044 0.000 1.125 340 R CA 1.181 57.168 56.100 -0.189 0.000 0.966 340 R CB -0.278 30.018 30.300 -0.007 0.000 0.861 340 R HN 0.392 nan 8.270 nan 0.000 0.433 341 D N 0.914 121.342 120.400 0.047 0.000 2.144 341 D HA -0.181 4.460 4.640 0.002 0.000 0.199 341 D C 1.219 177.547 176.300 0.047 0.000 0.984 341 D CA 1.223 55.271 54.000 0.081 0.000 0.834 341 D CB 0.286 41.131 40.800 0.076 0.000 0.955 341 D HN 0.294 nan 8.370 nan 0.000 0.465 342 E N -0.677 119.534 120.200 0.019 0.000 2.170 342 E HA 0.004 4.355 4.350 0.002 0.000 0.191 342 E C 1.952 178.412 176.600 -0.234 0.000 0.981 342 E CA 0.630 57.011 56.400 -0.032 0.000 0.830 342 E CB 0.102 29.859 29.700 0.095 0.000 0.775 342 E HN 0.272 nan 8.360 nan 0.000 0.470 343 G N 0.201 108.806 108.800 -0.324 0.000 2.539 343 G HA2 -0.031 3.931 3.960 0.002 0.000 0.215 343 G HA3 -0.031 3.931 3.960 0.002 0.000 0.215 343 G C 0.189 174.940 174.900 -0.248 0.000 1.141 343 G CA -0.195 44.602 45.100 -0.504 0.000 0.806 343 G HN -0.023 nan 8.290 nan 0.000 0.533 344 F N 1.435 121.358 119.950 -0.045 0.000 2.394 344 F HA 0.616 5.145 4.527 0.003 0.000 0.340 344 F C 1.101 176.889 175.800 -0.021 0.000 1.105 344 F CA -1.544 56.457 58.000 0.001 0.000 1.124 344 F CB 1.140 40.146 39.000 0.010 0.000 1.145 344 F HN 0.055 nan 8.300 nan 0.000 0.505 345 G N 3.021 111.944 108.800 0.205 0.000 2.621 345 G HA2 0.329 4.290 3.960 0.002 0.000 0.271 345 G HA3 0.329 4.290 3.960 0.002 0.000 0.271 345 G C -2.032 172.904 174.900 0.061 0.000 1.236 345 G CA -0.987 44.173 45.100 0.100 0.000 0.958 345 G HN 0.420 nan 8.290 nan 0.000 0.512 346 P HA 0.019 nan 4.420 nan 0.000 0.218 346 P C 1.419 178.656 177.300 -0.105 0.000 1.152 346 P CA 0.693 63.803 63.100 0.016 0.000 0.826 346 P CB 0.378 32.136 31.700 0.097 0.000 0.790 347 E N 0.117 120.139 120.200 -0.297 0.000 2.072 347 E HA -0.104 4.248 4.350 0.002 0.000 0.191 347 E C 1.936 178.386 176.600 -0.250 0.000 0.985 347 E CA 0.941 57.078 56.400 -0.439 0.000 0.801 347 E CB -1.306 27.827 29.700 -0.946 0.000 0.750 347 E HN -0.109 nan 8.360 nan 0.000 0.452 348 V N 0.990 120.766 119.914 -0.229 0.000 2.287 348 V HA -0.281 3.840 4.120 0.002 0.000 0.248 348 V C 2.293 178.209 176.094 -0.296 0.000 1.053 348 V CA 2.205 64.337 62.300 -0.280 0.000 1.027 348 V CB -0.439 31.230 31.823 -0.257 0.000 0.646 348 V HN 0.246 nan 8.190 nan 0.000 0.447 349 K N -0.439 119.853 120.400 -0.181 0.000 2.057 349 K HA -0.165 4.156 4.320 0.002 0.000 0.207 349 K C 2.422 178.966 176.600 -0.094 0.000 1.049 349 K CA 1.397 57.614 56.287 -0.116 0.000 0.931 349 K CB -0.246 32.252 32.500 -0.003 0.000 0.714 349 K HN 0.363 nan 8.250 nan 0.000 0.440 350 R N 0.469 120.922 120.500 -0.077 0.000 2.091 350 R HA -0.116 4.225 4.340 0.002 0.000 0.238 350 R C 2.316 178.601 176.300 -0.026 0.000 1.136 350 R CA 1.526 57.603 56.100 -0.039 0.000 0.959 350 R CB -0.125 30.165 30.300 -0.016 0.000 0.856 350 R HN 0.169 nan 8.270 nan 0.000 0.437 351 R N -0.011 120.457 120.500 -0.053 0.000 2.119 351 R HA 0.038 4.379 4.340 0.002 0.000 0.222 351 R C 2.273 178.532 176.300 -0.068 0.000 1.088 351 R CA 0.794 56.876 56.100 -0.030 0.000 0.984 351 R CB -0.108 30.171 30.300 -0.036 0.000 0.884 351 R HN 0.233 nan 8.270 nan 0.000 0.447 352 I N 0.627 121.112 120.570 -0.141 0.000 2.179 352 I HA -0.291 3.880 4.170 0.002 0.000 0.242 352 I C 2.342 178.416 176.117 -0.073 0.000 1.088 352 I CA 1.177 62.389 61.300 -0.147 0.000 1.357 352 I CB -0.173 37.683 38.000 -0.241 0.000 1.051 352 I HN 0.159 nan 8.210 nan 0.000 0.409 353 M N -0.135 119.433 119.600 -0.054 0.000 2.067 353 M HA -0.221 4.261 4.480 0.002 0.000 0.260 353 M C 2.517 178.818 176.300 0.002 0.000 1.069 353 M CA 1.753 57.036 55.300 -0.029 0.000 1.117 353 M CB -1.237 31.340 32.600 -0.038 0.000 1.334 353 M HN 0.260 nan 8.290 nan 0.000 0.407 354 L N 0.881 122.111 121.223 0.013 0.000 2.042 354 L HA -0.085 4.257 4.340 0.002 0.000 0.210 354 L C 2.393 179.319 176.870 0.092 0.000 1.076 354 L CA 2.303 57.186 54.840 0.071 0.000 0.749 354 L CB -1.323 40.788 42.059 0.086 0.000 0.893 354 L HN 0.311 nan 8.230 nan 0.000 0.432 355 G N -1.879 106.942 108.800 0.036 0.000 2.421 355 G HA2 -0.333 3.628 3.960 0.002 0.000 0.216 355 G HA3 -0.333 3.628 3.960 0.002 0.000 0.216 355 G C 1.542 176.440 174.900 -0.003 0.000 1.171 355 G CA 1.359 46.465 45.100 0.012 0.000 0.775 355 G HN 0.530 nan 8.290 nan 0.000 0.543 356 T N -1.986 112.566 114.554 -0.003 0.000 2.995 356 T HA -0.006 4.345 4.350 0.002 0.000 0.269 356 T C 2.052 176.765 174.700 0.020 0.000 1.091 356 T CA 1.179 63.273 62.100 -0.010 0.000 1.128 356 T CB -0.280 68.581 68.868 -0.012 0.000 0.891 356 T HN 0.246 nan 8.240 nan 0.000 0.492 357 F N 2.101 121.975 119.950 -0.126 0.000 2.098 357 F HA 0.289 4.817 4.527 0.001 0.000 0.294 357 F C 2.626 178.302 175.800 -0.207 0.000 1.107 357 F CA 0.895 58.766 58.000 -0.215 0.000 1.234 357 F CB -0.592 38.224 39.000 -0.308 0.000 1.002 357 F HN 0.232 nan 8.300 nan 0.000 0.472 358 A N 0.566 123.197 122.820 -0.315 0.000 2.024 358 A HA -0.131 4.191 4.320 0.002 0.000 0.220 358 A C 2.065 179.606 177.584 -0.072 0.000 1.164 358 A CA 1.734 53.598 52.037 -0.288 0.000 0.643 358 A CB -1.046 17.979 19.000 0.042 0.000 0.806 358 A HN 0.556 nan 8.150 nan 0.000 0.451 359 L N 0.204 121.403 121.223 -0.041 0.000 2.554 359 L HA 0.060 4.402 4.340 0.002 0.000 0.225 359 L C 1.118 178.001 176.870 0.021 0.000 1.104 359 L CA 0.260 55.131 54.840 0.052 0.000 0.866 359 L CB -0.084 41.940 42.059 -0.059 0.000 1.047 359 L HN 0.450 nan 8.230 nan 0.000 0.468 360 S N 1.033 116.713 115.700 -0.034 0.000 2.549 360 S HA 0.398 4.869 4.470 0.002 0.000 0.286 360 S C 0.468 175.108 174.600 0.066 0.000 1.314 360 S CA -0.639 57.566 58.200 0.009 0.000 1.062 360 S CB 1.188 64.407 63.200 0.031 0.000 0.865 360 S HN 0.183 nan 8.310 nan 0.000 0.498 361 A N 2.755 125.593 122.820 0.030 0.000 2.540 361 A HA 0.528 4.849 4.320 0.002 0.000 0.239 361 A C 1.562 179.151 177.584 0.010 0.000 1.061 361 A CA 0.135 52.180 52.037 0.013 0.000 0.758 361 A CB -1.174 17.811 19.000 -0.025 0.000 0.991 361 A HN 2.414 nan 8.150 nan 0.000 0.502 362 G N 0.531 109.295 108.800 -0.061 0.000 2.279 362 G HA2 -0.289 3.672 3.960 0.002 0.000 0.223 362 G HA3 -0.289 3.672 3.960 0.002 0.000 0.223 362 G C 0.496 175.061 174.900 -0.557 0.000 1.015 362 G CA 0.913 45.845 45.100 -0.280 0.000 0.621 362 G HN 0.913 nan 8.290 nan 0.000 0.506 363 Y N -1.447 118.805 120.300 -0.080 0.000 2.432 363 Y HA 0.355 4.906 4.550 0.002 0.000 0.252 363 Y C 2.020 177.898 175.900 -0.037 0.000 1.097 363 Y CA 0.240 58.240 58.100 -0.167 0.000 1.250 363 Y CB -0.193 37.834 38.460 -0.722 0.000 1.245 363 Y HN 0.288 nan 8.280 nan 0.000 0.522 364 Y N 1.706 122.013 120.300 0.013 0.000 2.128 364 Y HA -0.265 4.287 4.550 0.003 0.000 0.284 364 Y C 1.622 177.579 175.900 0.096 0.000 1.154 364 Y CA 2.078 60.207 58.100 0.048 0.000 1.149 364 Y CB -0.113 38.352 38.460 0.007 0.000 0.976 364 Y HN 0.016 nan 8.280 nan 0.000 0.505 365 D N 0.184 120.608 120.400 0.039 0.000 2.144 365 D HA -0.141 4.501 4.640 0.002 0.000 0.199 365 D C 2.151 178.399 176.300 -0.087 0.000 0.984 365 D CA 1.520 55.481 54.000 -0.064 0.000 0.834 365 D CB -0.484 40.331 40.800 0.025 0.000 0.955 365 D HN 0.496 nan 8.370 nan 0.000 0.465 366 A N -1.204 121.621 122.820 0.010 0.000 2.067 366 A HA -0.027 4.294 4.320 0.002 0.000 0.217 366 A C 1.286 178.804 177.584 -0.111 0.000 1.156 366 A CA 0.783 52.816 52.037 -0.006 0.000 0.683 366 A CB -0.159 18.905 19.000 0.107 0.000 0.808 366 A HN 0.174 nan 8.150 nan 0.000 0.455 367 Y N -3.259 116.980 120.300 -0.101 0.000 2.680 367 Y HA 0.189 4.740 4.550 0.003 0.000 0.217 367 Y C 2.103 177.920 175.900 -0.139 0.000 1.016 367 Y CA 0.698 58.751 58.100 -0.080 0.000 1.430 367 Y CB -0.970 37.458 38.460 -0.053 0.000 1.168 367 Y HN 0.201 nan 8.280 nan 0.000 0.486 368 Y N 0.480 120.709 120.300 -0.118 0.000 2.097 368 Y HA -0.270 4.281 4.550 0.003 0.000 0.282 368 Y C 2.376 178.057 175.900 -0.366 0.000 1.152 368 Y CA 1.796 59.754 58.100 -0.237 0.000 1.136 368 Y CB -0.675 37.664 38.460 -0.202 0.000 0.975 368 Y HN 0.211 nan 8.280 nan 0.000 0.498 369 L N 1.013 121.900 121.223 -0.559 0.000 1.989 369 L HA -0.182 4.159 4.340 0.002 0.000 0.211 369 L C 2.403 179.080 176.870 -0.320 0.000 1.071 369 L CA 2.338 56.900 54.840 -0.464 0.000 0.749 369 L CB -1.123 40.642 42.059 -0.491 0.000 0.890 369 L HN 0.185 nan 8.230 nan 0.000 0.431 370 K N 0.093 120.331 120.400 -0.271 0.000 2.034 370 K HA -0.213 4.108 4.320 0.002 0.000 0.214 370 K C 2.006 178.460 176.600 -0.243 0.000 1.051 370 K CA 2.171 58.324 56.287 -0.224 0.000 0.931 370 K CB -0.952 31.423 32.500 -0.208 0.000 0.715 370 K HN 0.464 nan 8.250 nan 0.000 0.446 371 A N 0.438 123.095 122.820 -0.272 0.000 1.908 371 A HA -0.204 4.117 4.320 0.002 0.000 0.218 371 A C 2.131 179.533 177.584 -0.303 0.000 1.181 371 A CA 1.727 53.605 52.037 -0.265 0.000 0.627 371 A CB -0.551 18.290 19.000 -0.264 0.000 0.818 371 A HN 0.469 nan 8.150 nan 0.000 0.445 372 Q N -0.302 119.255 119.800 -0.405 0.000 2.224 372 Q HA -0.120 4.221 4.340 0.002 0.000 0.203 372 Q C 1.897 177.758 176.000 -0.233 0.000 0.970 372 Q CA 1.389 56.977 55.803 -0.359 0.000 0.865 372 Q CB -0.158 28.329 28.738 -0.418 0.000 0.922 372 Q HN 0.729 nan 8.270 nan 0.000 0.445 373 K N -0.205 120.067 120.400 -0.215 0.000 2.031 373 K HA -0.035 4.287 4.320 0.002 0.000 0.205 373 K C 2.138 178.624 176.600 -0.189 0.000 1.049 373 K CA 0.926 57.108 56.287 -0.175 0.000 0.939 373 K CB 0.018 32.422 32.500 -0.160 0.000 0.717 373 K HN -0.040 nan 8.250 nan 0.000 0.438 374 V N 1.814 121.605 119.914 -0.206 0.000 2.469 374 V HA -0.255 3.867 4.120 0.002 0.000 0.251 374 V C 2.365 178.359 176.094 -0.166 0.000 1.064 374 V CA 1.637 63.806 62.300 -0.217 0.000 1.066 374 V CB -0.579 31.125 31.823 -0.198 0.000 0.667 374 V HN 0.315 nan 8.190 nan 0.000 0.461 375 R N 0.126 120.539 120.500 -0.146 0.000 2.081 375 R HA -0.192 4.149 4.340 0.002 0.000 0.235 375 R C 2.530 178.776 176.300 -0.090 0.000 1.131 375 R CA 1.866 57.901 56.100 -0.108 0.000 0.960 375 R CB -0.226 29.986 30.300 -0.146 0.000 0.856 375 R HN 0.451 nan 8.270 nan 0.000 0.436 376 R N 0.384 120.817 120.500 -0.113 0.000 2.092 376 R HA -0.068 4.273 4.340 0.002 0.000 0.231 376 R C 2.302 178.545 176.300 -0.095 0.000 1.119 376 R CA 1.161 57.210 56.100 -0.086 0.000 0.970 376 R CB -0.209 30.039 30.300 -0.087 0.000 0.864 376 R HN 0.241 nan 8.270 nan 0.000 0.440 377 L N 0.409 121.520 121.223 -0.187 0.000 2.012 377 L HA -0.225 4.117 4.340 0.002 0.000 0.210 377 L C 2.456 179.229 176.870 -0.161 0.000 1.073 377 L CA 1.430 56.081 54.840 -0.315 0.000 0.748 377 L CB -0.424 41.203 42.059 -0.721 0.000 0.891 377 L HN 0.266 nan 8.230 nan 0.000 0.431 378 I N -0.507 120.023 120.570 -0.067 0.000 2.163 378 I HA -0.312 3.859 4.170 0.002 0.000 0.243 378 I C 2.513 178.768 176.117 0.229 0.000 1.085 378 I CA 1.733 63.108 61.300 0.125 0.000 1.347 378 I CB -0.450 37.631 38.000 0.135 0.000 1.044 378 I HN 0.304 nan 8.210 nan 0.000 0.408 379 T N 0.513 115.146 114.554 0.132 0.000 2.746 379 T HA -0.148 4.203 4.350 0.002 0.000 0.267 379 T C 1.682 176.495 174.700 0.188 0.000 1.039 379 T CA 1.483 63.676 62.100 0.155 0.000 1.142 379 T CB -0.352 68.561 68.868 0.074 0.000 0.866 379 T HN 0.282 nan 8.240 nan 0.000 0.444 380 N N 1.321 120.083 118.700 0.104 0.000 2.120 380 N HA -0.087 4.655 4.740 0.002 0.000 0.188 380 N C 1.556 177.103 175.510 0.063 0.000 1.024 380 N CA 1.003 54.100 53.050 0.079 0.000 0.852 380 N CB -0.567 37.938 38.487 0.031 0.000 1.003 380 N HN 0.344 nan 8.380 nan 0.000 0.424 381 D N 0.245 120.679 120.400 0.056 0.000 2.126 381 D HA -0.166 4.475 4.640 0.002 0.000 0.190 381 D C 1.853 178.031 176.300 -0.202 0.000 1.001 381 D CA 1.004 54.959 54.000 -0.075 0.000 0.841 381 D CB -0.583 40.138 40.800 -0.132 0.000 0.949 381 D HN 0.229 nan 8.370 nan 0.000 0.446 382 F N 0.630 120.477 119.950 -0.171 0.000 2.069 382 F HA -0.106 4.422 4.527 0.003 0.000 0.298 382 F C 2.529 178.154 175.800 -0.293 0.000 1.113 382 F CA 0.747 58.539 58.000 -0.346 0.000 1.214 382 F CB -0.545 38.305 39.000 -0.250 0.000 0.978 382 F HN -0.065 nan 8.300 nan 0.000 0.474 383 L N -0.225 121.097 121.223 0.165 0.000 2.081 383 L HA -0.286 4.055 4.340 0.002 0.000 0.212 383 L C 2.534 179.477 176.870 0.122 0.000 1.080 383 L CA 1.545 56.516 54.840 0.218 0.000 0.754 383 L CB -0.641 41.535 42.059 0.195 0.000 0.893 383 L HN 0.153 nan 8.230 nan 0.000 0.433 384 K N 0.087 120.499 120.400 0.020 0.000 2.031 384 K HA -0.108 4.214 4.320 0.002 0.000 0.205 384 K C 2.178 178.742 176.600 -0.060 0.000 1.049 384 K CA 1.125 57.405 56.287 -0.011 0.000 0.939 384 K CB -0.043 32.438 32.500 -0.032 0.000 0.717 384 K HN 0.245 nan 8.250 nan 0.000 0.438 385 A N 0.549 123.258 122.820 -0.186 0.000 1.978 385 A HA -0.150 4.171 4.320 0.002 0.000 0.220 385 A C 1.649 179.138 177.584 -0.158 0.000 1.170 385 A CA 1.255 53.134 52.037 -0.263 0.000 0.636 385 A CB -0.612 18.092 19.000 -0.493 0.000 0.810 385 A HN 0.297 nan 8.150 nan 0.000 0.448 386 F N 0.275 120.225 119.950 -0.001 0.000 2.802 386 F HA 0.067 4.596 4.527 0.004 0.000 0.300 386 F C 2.049 177.863 175.800 0.023 0.000 1.168 386 F CA 0.521 58.534 58.000 0.022 0.000 1.433 386 F CB -0.367 38.658 39.000 0.042 0.000 1.115 386 F HN 0.382 nan 8.300 nan 0.000 0.582 387 E N -0.093 120.204 120.200 0.163 0.000 2.152 387 E HA -0.137 4.214 4.350 0.002 0.000 0.192 387 E C 1.662 178.310 176.600 0.081 0.000 0.983 387 E CA 1.036 57.500 56.400 0.107 0.000 0.818 387 E CB -0.007 29.732 29.700 0.065 0.000 0.758 387 E HN 0.516 nan 8.360 nan 0.000 0.467 388 E N -0.213 120.025 120.200 0.063 0.000 2.307 388 E HA 0.085 4.436 4.350 0.002 0.000 0.195 388 E C 0.093 176.733 176.600 0.067 0.000 0.975 388 E CA 0.110 56.535 56.400 0.043 0.000 0.878 388 E CB 1.213 30.915 29.700 0.003 0.000 0.845 388 E HN -0.083 nan 8.360 nan 0.000 0.488 389 V N 1.003 120.985 119.914 0.113 0.000 3.040 389 V HA 0.082 4.203 4.120 0.002 0.000 0.312 389 V C -0.326 175.917 176.094 0.247 0.000 1.115 389 V CA -0.606 61.781 62.300 0.143 0.000 0.998 389 V CB 2.315 34.193 31.823 0.091 0.000 1.042 389 V HN 0.001 nan 8.190 nan 0.000 0.433 390 D N 0.510 121.034 120.400 0.207 0.000 2.379 390 D HA 0.134 4.776 4.640 0.002 0.000 0.218 390 D C 0.181 176.580 176.300 0.165 0.000 1.006 390 D CA 1.154 55.250 54.000 0.161 0.000 0.893 390 D CB 1.315 42.187 40.800 0.119 0.000 1.019 390 D HN 0.434 nan 8.370 nan 0.000 0.503 391 V N -1.476 118.582 119.914 0.240 0.000 3.078 391 V HA 0.566 4.687 4.120 0.002 0.000 0.311 391 V C -0.784 175.477 176.094 0.278 0.000 1.138 391 V CA -1.095 61.367 62.300 0.271 0.000 1.007 391 V CB 2.787 34.688 31.823 0.131 0.000 1.045 391 V HN -0.166 nan 8.190 nan 0.000 0.432 392 I N 1.981 122.721 120.570 0.283 0.000 2.433 392 I HA 0.815 4.987 4.170 0.002 0.000 0.292 392 I C 0.237 176.453 176.117 0.165 0.000 1.001 392 I CA -0.657 60.736 61.300 0.156 0.000 1.119 392 I CB 1.839 39.902 38.000 0.105 0.000 1.289 392 I HN 1.030 nan 8.210 nan 0.000 0.438 393 A N 4.722 127.647 122.820 0.175 0.000 2.356 393 A HA 0.927 5.248 4.320 0.002 0.000 0.323 393 A C -0.446 177.314 177.584 0.293 0.000 1.119 393 A CA -0.377 51.832 52.037 0.287 0.000 0.790 393 A CB 1.736 20.959 19.000 0.372 0.000 1.273 393 A HN 0.751 nan 8.150 nan 0.000 0.452 394 S N 0.494 116.235 115.700 0.069 0.000 2.611 394 S HA 0.779 5.250 4.470 0.002 0.000 0.268 394 S C -3.434 170.689 174.600 -0.795 0.000 1.156 394 S CA -1.219 56.636 58.200 -0.574 0.000 0.817 394 S CB 1.072 64.126 63.200 -0.243 0.000 1.122 394 S HN 0.357 nan 8.310 nan 0.000 0.466 395 P HA 0.264 nan 4.420 nan 0.000 0.269 395 P C 0.565 177.673 177.300 -0.320 0.000 1.215 395 P CA -0.087 62.714 63.100 -0.499 0.000 0.780 395 P CB 0.227 31.691 31.700 -0.393 0.000 0.898 396 T N -0.704 113.719 114.554 -0.220 0.000 2.951 396 T HA 0.012 4.363 4.350 0.002 0.000 0.268 396 T C 0.536 175.131 174.700 -0.175 0.000 1.073 396 T CA 1.420 63.409 62.100 -0.186 0.000 1.134 396 T CB -0.192 68.577 68.868 -0.165 0.000 0.884 396 T HN 0.466 nan 8.240 nan 0.000 0.479 397 T N 1.248 115.721 114.554 -0.136 0.000 2.916 397 T HA 0.349 4.701 4.350 0.002 0.000 0.305 397 T C -2.194 172.486 174.700 -0.033 0.000 1.119 397 T CA -1.165 60.897 62.100 -0.064 0.000 1.008 397 T CB 2.594 71.491 68.868 0.047 0.000 1.129 397 T HN -0.179 nan 8.240 nan 0.000 0.480 398 P HA 0.090 nan 4.420 nan 0.000 0.236 398 P C 0.443 177.766 177.300 0.038 0.000 1.177 398 P CA 0.491 63.590 63.100 -0.003 0.000 0.773 398 P CB 0.145 31.840 31.700 -0.009 0.000 0.878 399 T N -3.176 111.442 114.554 0.107 0.000 2.883 399 T HA 0.528 4.879 4.350 0.002 0.000 0.296 399 T C -0.245 174.522 174.700 0.111 0.000 1.117 399 T CA -0.946 61.218 62.100 0.107 0.000 1.006 399 T CB 0.993 69.941 68.868 0.133 0.000 1.191 399 T HN -0.186 nan 8.240 nan 0.000 0.508 400 L N 1.501 122.717 121.223 -0.012 0.000 2.464 400 L HA 0.361 4.702 4.340 0.002 0.000 0.264 400 L C -2.035 174.555 176.870 -0.465 0.000 1.199 400 L CA -2.120 52.618 54.840 -0.171 0.000 0.818 400 L CB -0.028 41.946 42.059 -0.143 0.000 1.102 400 L HN 0.510 nan 8.230 nan 0.000 0.473 401 P HA -0.125 nan 4.420 nan 0.000 0.259 401 P C -0.798 176.030 177.300 -0.787 0.000 1.163 401 P CA 0.509 62.613 63.100 -1.660 0.000 0.760 401 P CB 0.007 31.051 31.700 -1.094 0.000 0.762 402 F N 1.645 121.290 119.950 -0.509 0.000 2.364 402 F HA 0.593 5.122 4.527 0.003 0.000 0.316 402 F C 0.623 176.288 175.800 -0.225 0.000 1.133 402 F CA -1.271 56.583 58.000 -0.243 0.000 1.051 402 F CB 0.511 39.435 39.000 -0.126 0.000 1.342 402 F HN 0.000 nan 8.300 nan 0.000 0.507 403 K N 0.245 120.752 120.400 0.178 0.000 2.098 403 K HA 0.351 4.673 4.320 0.002 0.000 0.261 403 K C -1.050 175.620 176.600 0.116 0.000 0.987 403 K CA -0.667 55.674 56.287 0.091 0.000 0.916 403 K CB 0.691 33.263 32.500 0.119 0.000 1.039 403 K HN 0.412 nan 8.250 nan 0.000 0.455 404 F N 0.530 120.547 119.950 0.112 0.000 2.602 404 F HA -0.001 4.528 4.527 0.003 0.000 0.367 404 F C 1.771 177.607 175.800 0.061 0.000 1.126 404 F CA 1.745 59.799 58.000 0.089 0.000 1.321 404 F CB 0.159 39.187 39.000 0.046 0.000 1.094 404 F HN 0.904 nan 8.300 nan 0.000 0.594 405 G N 1.512 110.431 108.800 0.199 0.000 2.212 405 G HA2 -0.389 3.573 3.960 0.002 0.000 0.266 405 G HA3 -0.389 3.573 3.960 0.002 0.000 0.266 405 G C 1.125 176.043 174.900 0.031 0.000 0.978 405 G CA 0.605 45.758 45.100 0.089 0.000 0.632 405 G HN 0.684 nan 8.290 nan 0.000 0.537 406 E N -0.023 120.196 120.200 0.032 0.000 2.208 406 E HA 0.035 4.387 4.350 0.002 0.000 0.193 406 E C 1.961 178.477 176.600 -0.140 0.000 0.988 406 E CA 0.580 56.957 56.400 -0.039 0.000 0.828 406 E CB -0.007 29.683 29.700 -0.018 0.000 0.763 406 E HN 0.565 nan 8.360 nan 0.000 0.478 407 R N -0.165 120.230 120.500 -0.174 0.000 2.690 407 R HA 0.233 4.574 4.340 0.002 0.000 0.419 407 R C 0.781 177.012 176.300 -0.115 0.000 1.090 407 R CA -0.061 55.903 56.100 -0.226 0.000 1.064 407 R CB 0.626 30.661 30.300 -0.442 0.000 1.391 407 R HN 0.124 nan 8.270 nan 0.000 0.586 408 L N -0.622 120.558 121.223 -0.073 0.000 2.609 408 L HA 0.191 4.533 4.340 0.002 0.000 0.230 408 L C 2.146 179.004 176.870 -0.020 0.000 1.087 408 L CA 0.289 55.108 54.840 -0.035 0.000 0.874 408 L CB 0.159 42.179 42.059 -0.064 0.000 1.114 408 L HN 0.231 nan 8.230 nan 0.000 0.488 409 E N 1.186 121.360 120.200 -0.044 0.000 2.001 409 E HA -0.187 4.164 4.350 0.002 0.000 0.195 409 E C 0.717 177.285 176.600 -0.054 0.000 1.002 409 E CA 0.983 57.358 56.400 -0.040 0.000 0.819 409 E CB 0.243 29.916 29.700 -0.045 0.000 0.769 409 E HN 0.188 nan 8.360 nan 0.000 0.454 410 N N 0.114 118.761 118.700 -0.088 0.000 2.422 410 N HA 0.106 4.847 4.740 0.002 0.000 0.266 410 N C -2.212 173.182 175.510 -0.192 0.000 1.007 410 N CA -1.979 50.997 53.050 -0.123 0.000 0.941 410 N CB 1.498 39.910 38.487 -0.127 0.000 1.115 410 N HN -0.139 nan 8.380 nan 0.000 0.492 411 P HA -0.087 nan 4.420 nan 0.000 0.217 411 P C 1.269 178.056 177.300 -0.855 0.000 1.148 411 P CA 1.039 63.894 63.100 -0.408 0.000 0.828 411 P CB 0.299 31.791 31.700 -0.348 0.000 0.783 412 I N -0.372 119.794 120.570 -0.674 0.000 2.264 412 I HA -0.260 3.912 4.170 0.002 0.000 0.248 412 I C 2.215 178.092 176.117 -0.401 0.000 1.111 412 I CA 1.586 62.524 61.300 -0.604 0.000 1.382 412 I CB -0.637 37.200 38.000 -0.272 0.000 1.060 412 I HN -0.018 nan 8.210 nan 0.000 0.418 413 E N -0.139 119.880 120.200 -0.300 0.000 2.160 413 E HA -0.295 4.056 4.350 0.002 0.000 0.195 413 E C 2.039 178.504 176.600 -0.224 0.000 0.991 413 E CA 1.420 57.684 56.400 -0.227 0.000 0.810 413 E CB -0.134 29.442 29.700 -0.206 0.000 0.742 413 E HN 0.344 nan 8.360 nan 0.000 0.466 414 M N -0.463 118.994 119.600 -0.239 0.000 2.200 414 M HA -0.116 4.366 4.480 0.002 0.000 0.265 414 M C 1.281 177.647 176.300 0.111 0.000 1.066 414 M CA 1.425 56.680 55.300 -0.075 0.000 1.127 414 M CB -0.074 32.546 32.600 0.033 0.000 1.379 414 M HN 0.056 nan 8.290 nan 0.000 0.420 415 Y N 0.264 120.509 120.300 -0.091 0.000 2.224 415 Y HA -0.089 4.462 4.550 0.002 0.000 0.289 415 Y C 2.108 177.985 175.900 -0.038 0.000 1.146 415 Y CA 1.051 59.069 58.100 -0.135 0.000 1.182 415 Y CB -1.570 36.538 38.460 -0.588 0.000 0.983 415 Y HN 0.210 nan 8.280 nan 0.000 0.524 416 L N -0.358 120.904 121.223 0.066 0.000 2.450 416 L HA -0.169 4.172 4.340 0.002 0.000 0.224 416 L C 2.035 178.908 176.870 0.004 0.000 1.149 416 L CA 0.956 55.796 54.840 -0.001 0.000 0.816 416 L CB -0.633 41.387 42.059 -0.066 0.000 0.932 416 L HN 0.122 nan 8.230 nan 0.000 0.449 417 S N -0.629 115.101 115.700 0.050 0.000 2.447 417 S HA -0.128 4.344 4.470 0.002 0.000 0.233 417 S C 1.056 175.669 174.600 0.020 0.000 1.006 417 S CA 1.013 59.261 58.200 0.080 0.000 0.957 417 S CB -0.173 63.130 63.200 0.172 0.000 0.773 417 S HN 0.462 nan 8.310 nan 0.000 0.507 418 D N 1.503 121.917 120.400 0.023 0.000 2.349 418 D HA 0.172 4.814 4.640 0.002 0.000 0.214 418 D C 1.739 177.988 176.300 -0.086 0.000 1.063 418 D CA -0.041 53.928 54.000 -0.051 0.000 0.847 418 D CB -0.340 40.424 40.800 -0.059 0.000 0.933 418 D HN 0.549 nan 8.370 nan 0.000 0.513 419 I N -2.053 118.479 120.570 -0.064 0.000 2.315 419 I HA -0.231 3.940 4.170 0.002 0.000 0.251 419 I C 1.449 177.537 176.117 -0.049 0.000 1.125 419 I CA 1.420 62.672 61.300 -0.081 0.000 1.392 419 I CB -0.303 37.580 38.000 -0.194 0.000 1.065 419 I HN -0.082 nan 8.210 nan 0.000 0.424 420 L N 0.789 121.942 121.223 -0.118 0.000 2.616 420 L HA 0.105 4.447 4.340 0.002 0.000 0.229 420 L C 2.194 178.978 176.870 -0.143 0.000 1.110 420 L CA 0.751 55.459 54.840 -0.220 0.000 0.884 420 L CB 0.009 41.867 42.059 -0.334 0.000 1.115 420 L HN 0.402 nan 8.230 nan 0.000 0.481 421 T N -4.285 110.190 114.554 -0.131 0.000 3.038 421 T HA -0.015 4.337 4.350 0.002 0.000 0.244 421 T C 1.737 176.340 174.700 -0.161 0.000 1.016 421 T CA 0.736 62.751 62.100 -0.141 0.000 1.098 421 T CB -0.441 68.328 68.868 -0.164 0.000 0.954 421 T HN 0.073 nan 8.240 nan 0.000 0.469 422 V N 0.614 120.398 119.914 -0.217 0.000 2.407 422 V HA 0.052 4.174 4.120 0.002 0.000 0.248 422 V C -0.484 175.534 176.094 -0.127 0.000 1.055 422 V CA 0.843 62.958 62.300 -0.308 0.000 1.049 422 V CB -2.254 29.282 31.823 -0.477 0.000 0.662 422 V HN 0.260 nan 8.190 nan 0.000 0.455 423 P HA -0.149 nan 4.420 nan 0.000 0.216 423 P C 1.989 179.184 177.300 -0.174 0.000 1.150 423 P CA 2.589 65.717 63.100 0.047 0.000 0.843 423 P CB -0.310 31.582 31.700 0.319 0.000 0.787 424 A N -0.332 122.372 122.820 -0.193 0.000 1.908 424 A HA -0.275 4.047 4.320 0.002 0.000 0.218 424 A C 2.012 179.465 177.584 -0.219 0.000 1.181 424 A CA 2.394 54.264 52.037 -0.278 0.000 0.627 424 A CB -1.783 17.113 19.000 -0.173 0.000 0.818 424 A HN 0.227 nan 8.150 nan 0.000 0.445 425 N N -0.112 118.501 118.700 -0.145 0.000 2.188 425 N HA -0.020 4.721 4.740 0.002 0.000 0.184 425 N C 1.551 176.992 175.510 -0.114 0.000 1.018 425 N CA 1.228 54.219 53.050 -0.099 0.000 0.858 425 N CB -0.325 38.135 38.487 -0.045 0.000 0.989 425 N HN 0.450 nan 8.380 nan 0.000 0.426 426 L N 0.278 121.443 121.223 -0.097 0.000 2.046 426 L HA -0.115 4.226 4.340 0.002 0.000 0.208 426 L C 2.185 178.981 176.870 -0.124 0.000 1.077 426 L CA 1.147 55.933 54.840 -0.091 0.000 0.747 426 L CB -0.401 41.639 42.059 -0.031 0.000 0.896 426 L HN 0.252 nan 8.230 nan 0.000 0.432 427 A N -0.855 121.858 122.820 -0.178 0.000 2.208 427 A HA 0.250 4.572 4.320 0.002 0.000 0.209 427 A C 1.719 179.281 177.584 -0.036 0.000 1.161 427 A CA 0.740 52.682 52.037 -0.159 0.000 0.782 427 A CB -0.378 18.372 19.000 -0.418 0.000 0.816 427 A HN 0.537 nan 8.150 nan 0.000 0.477 428 G N -1.138 107.610 108.800 -0.086 0.000 2.147 428 G HA2 -0.215 3.746 3.960 0.002 0.000 0.244 428 G HA3 -0.215 3.746 3.960 0.002 0.000 0.244 428 G C 0.025 174.928 174.900 0.006 0.000 1.005 428 G CA 0.424 45.522 45.100 -0.004 0.000 0.713 428 G HN 0.447 nan 8.290 nan 0.000 0.515 429 L N 1.284 122.408 121.223 -0.165 0.000 2.379 429 L HA 0.516 4.857 4.340 0.002 0.000 0.269 429 L C -1.462 175.287 176.870 -0.201 0.000 1.084 429 L CA -2.426 52.241 54.840 -0.288 0.000 0.802 429 L CB 1.155 42.983 42.059 -0.385 0.000 1.175 429 L HN -0.067 nan 8.230 nan 0.000 0.448 430 P HA 0.301 nan 4.420 nan 0.000 0.274 430 P C -1.336 175.887 177.300 -0.127 0.000 1.231 430 P CA -0.310 62.699 63.100 -0.152 0.000 0.790 430 P CB 1.370 32.978 31.700 -0.153 0.000 0.951 431 A N 2.515 125.267 122.820 -0.113 0.000 2.547 431 A HA 0.718 5.040 4.320 0.002 0.000 0.297 431 A C -1.476 176.048 177.584 -0.099 0.000 1.056 431 A CA -0.645 51.339 52.037 -0.087 0.000 0.688 431 A CB 1.168 20.118 19.000 -0.083 0.000 1.282 431 A HN 0.553 nan 8.150 nan 0.000 0.400 432 I N 0.896 121.419 120.570 -0.078 0.000 2.608 432 I HA 0.648 4.819 4.170 0.002 0.000 0.295 432 I C -0.263 175.805 176.117 -0.082 0.000 1.049 432 I CA -0.345 60.904 61.300 -0.086 0.000 1.063 432 I CB 2.123 40.086 38.000 -0.062 0.000 1.248 432 I HN 0.602 nan 8.210 nan 0.000 0.424 433 S N 7.303 122.944 115.700 -0.099 0.000 2.451 433 S HA 0.676 5.148 4.470 0.002 0.000 0.301 433 S C -0.915 173.629 174.600 -0.093 0.000 1.116 433 S CA -0.588 57.547 58.200 -0.109 0.000 1.093 433 S CB 0.798 63.929 63.200 -0.114 0.000 1.017 433 S HN 0.419 nan 8.310 nan 0.000 0.482 434 I N 5.756 126.244 120.570 -0.137 0.000 2.533 434 I HA 0.473 4.645 4.170 0.002 0.000 0.290 434 I C -2.539 173.477 176.117 -0.169 0.000 1.056 434 I CA -2.556 58.682 61.300 -0.104 0.000 1.057 434 I CB 2.017 39.973 38.000 -0.074 0.000 1.240 434 I HN 0.423 nan 8.210 nan 0.000 0.423 435 P HA 0.302 nan 4.420 nan 0.000 0.271 435 P C 0.751 178.186 177.300 0.225 0.000 1.233 435 P CA 0.109 63.176 63.100 -0.055 0.000 0.764 435 P CB 0.436 32.087 31.700 -0.081 0.000 0.825 436 I N 0.536 121.054 120.570 -0.088 0.000 4.312 436 I HA 0.647 4.819 4.170 0.002 0.000 0.324 436 I C 0.458 176.384 176.117 -0.320 0.000 1.298 436 I CA -0.188 61.025 61.300 -0.146 0.000 1.231 436 I CB 0.535 38.120 38.000 -0.691 0.000 1.152 436 I HN 0.196 nan 8.210 nan 0.000 0.421 437 A N 0.085 122.743 122.820 -0.270 0.000 2.564 437 A HA 0.654 4.975 4.320 0.002 0.000 0.291 437 A C -2.580 174.863 177.584 -0.235 0.000 1.102 437 A CA -0.437 51.521 52.037 -0.132 0.000 0.660 437 A CB 0.479 19.434 19.000 -0.075 0.000 1.283 437 A HN 0.269 nan 8.150 nan 0.000 0.430 438 W N 0.843 122.160 121.300 0.027 0.000 2.538 438 W HA 0.652 5.314 4.660 0.003 0.000 0.322 438 W C -0.359 176.142 176.519 -0.030 0.000 1.028 438 W CA -0.320 56.997 57.345 -0.046 0.000 1.228 438 W CB 2.037 31.453 29.460 -0.074 0.000 1.356 438 W HN 0.391 nan 8.180 nan 0.000 0.452 439 K N 3.236 123.688 120.400 0.086 0.000 2.502 439 K HA 0.185 4.506 4.320 0.002 0.000 0.254 439 K C -0.354 176.282 176.600 0.061 0.000 0.947 439 K CA -0.522 55.803 56.287 0.062 0.000 0.834 439 K CB 1.715 34.219 32.500 0.007 0.000 1.112 439 K HN 0.613 nan 8.250 nan 0.000 0.427 440 D N 2.033 122.481 120.400 0.080 0.000 2.870 440 D HA -0.193 4.448 4.640 0.002 0.000 0.228 440 D C 0.735 177.095 176.300 0.100 0.000 1.147 440 D CA 1.642 55.685 54.000 0.072 0.000 0.757 440 D CB -0.763 40.062 40.800 0.043 0.000 1.091 440 D HN 1.052 nan 8.370 nan 0.000 0.429 441 G N -1.054 107.838 108.800 0.154 0.000 2.176 441 G HA2 -0.302 3.659 3.960 0.002 0.000 0.253 441 G HA3 -0.302 3.659 3.960 0.002 0.000 0.253 441 G C 0.217 175.303 174.900 0.310 0.000 0.979 441 G CA 0.421 45.652 45.100 0.219 0.000 0.641 441 G HN 0.449 nan 8.290 nan 0.000 0.530 442 L N 0.920 122.245 121.223 0.171 0.000 2.346 442 L HA 0.505 4.846 4.340 0.002 0.000 0.276 442 L C -2.242 174.393 176.870 -0.392 0.000 1.006 442 L CA -2.536 52.286 54.840 -0.030 0.000 0.817 442 L CB 2.233 44.245 42.059 -0.077 0.000 1.272 442 L HN -0.186 nan 8.230 nan 0.000 0.421 443 P HA 0.046 nan 4.420 nan 0.000 0.267 443 P C -1.034 175.899 177.300 -0.612 0.000 1.200 443 P CA -0.040 62.293 63.100 -1.278 0.000 0.772 443 P CB 0.725 31.861 31.700 -0.941 0.000 0.855 444 V N 2.694 122.273 119.914 -0.558 0.000 2.588 444 V HA 0.642 4.763 4.120 0.002 0.000 0.304 444 V C 0.550 176.477 176.094 -0.279 0.000 1.042 444 V CA -0.548 61.576 62.300 -0.294 0.000 0.877 444 V CB 2.021 33.711 31.823 -0.221 0.000 0.996 444 V HN 0.691 nan 8.190 nan 0.000 0.425 445 G N 2.244 110.924 108.800 -0.201 0.000 2.356 445 G HA2 0.618 4.580 3.960 0.002 0.000 0.322 445 G HA3 0.618 4.580 3.960 0.002 0.000 0.322 445 G C -0.038 174.704 174.900 -0.264 0.000 1.125 445 G CA -0.349 44.617 45.100 -0.223 0.000 0.885 445 G HN 1.029 nan 8.290 nan 0.000 0.467 446 G N 0.298 108.849 108.800 -0.415 0.000 2.348 446 G HA2 0.517 4.478 3.960 0.002 0.000 0.312 446 G HA3 0.517 4.478 3.960 0.002 0.000 0.312 446 G C -0.424 174.318 174.900 -0.264 0.000 1.126 446 G CA -0.445 44.385 45.100 -0.449 0.000 0.865 446 G HN 0.667 nan 8.290 nan 0.000 0.474 447 Q N 1.658 121.397 119.800 -0.102 0.000 2.293 447 Q HA 0.599 4.940 4.340 0.002 0.000 0.261 447 Q C -1.167 174.869 176.000 0.059 0.000 0.960 447 Q CA -0.653 55.120 55.803 -0.049 0.000 0.882 447 Q CB 1.301 29.993 28.738 -0.077 0.000 1.275 447 Q HN 0.467 nan 8.270 nan 0.000 0.445 448 L N 5.121 126.373 121.223 0.048 0.000 2.356 448 L HA 0.559 4.901 4.340 0.002 0.000 0.277 448 L C -0.641 176.269 176.870 0.067 0.000 0.996 448 L CA -0.650 54.242 54.840 0.086 0.000 0.822 448 L CB 1.689 43.793 42.059 0.076 0.000 1.256 448 L HN 0.592 nan 8.230 nan 0.000 0.413 449 I N 2.125 122.772 120.570 0.128 0.000 2.354 449 I HA 0.578 4.749 4.170 0.002 0.000 0.292 449 I C 0.640 176.884 176.117 0.211 0.000 0.989 449 I CA -0.296 61.089 61.300 0.140 0.000 1.188 449 I CB 1.748 39.874 38.000 0.210 0.000 1.342 449 I HN 0.677 nan 8.210 nan 0.000 0.457 450 G N 4.877 113.702 108.800 0.041 0.000 2.597 450 G HA2 0.512 4.473 3.960 0.002 0.000 0.317 450 G HA3 0.512 4.473 3.960 0.002 0.000 0.317 450 G C -0.684 173.924 174.900 -0.486 0.000 1.230 450 G CA -0.780 44.224 45.100 -0.159 0.000 0.996 450 G HN 0.500 nan 8.290 nan 0.000 0.490 451 K N -0.355 119.528 120.400 -0.861 0.000 2.219 451 K HA 0.141 4.463 4.320 0.002 0.000 0.258 451 K C -0.350 175.977 176.600 -0.455 0.000 1.008 451 K CA -0.166 55.596 56.287 -0.875 0.000 0.928 451 K CB 0.383 32.479 32.500 -0.673 0.000 0.983 451 K HN 0.565 nan 8.250 nan 0.000 0.484 452 H N 0.050 118.945 119.070 -0.292 0.000 3.125 452 H HA -0.127 4.430 4.556 0.002 0.000 0.310 452 H C -0.371 174.754 175.328 -0.338 0.000 0.980 452 H CA 1.144 56.886 56.048 -0.510 0.000 1.422 452 H CB -0.130 29.314 29.762 -0.530 0.000 1.432 452 H HN 0.672 nan 8.280 nan 0.000 0.577 453 W N 0.339 121.725 121.300 0.143 0.000 2.046 453 W HA -0.252 4.409 4.660 0.003 0.000 0.263 453 W C 0.370 176.962 176.519 0.121 0.000 1.048 453 W CA 0.521 57.949 57.345 0.138 0.000 0.474 453 W CB -1.087 28.449 29.460 0.126 0.000 2.069 453 W HN 0.528 nan 8.180 nan 0.000 1.264 454 D N 0.821 121.310 120.400 0.148 0.000 3.179 454 D HA 0.188 4.830 4.640 0.002 0.000 0.267 454 D C 1.319 177.634 176.300 0.024 0.000 1.348 454 D CA 0.259 54.315 54.000 0.093 0.000 0.897 454 D CB 0.082 40.872 40.800 -0.016 0.000 1.062 454 D HN 0.176 nan 8.370 nan 0.000 0.494 455 E N -1.146 119.075 120.200 0.035 0.000 2.153 455 E HA -0.127 4.225 4.350 0.002 0.000 0.194 455 E C 1.835 178.297 176.600 -0.230 0.000 0.988 455 E CA 1.099 57.378 56.400 -0.201 0.000 0.811 455 E CB 0.030 29.420 29.700 -0.516 0.000 0.746 455 E HN 0.242 nan 8.360 nan 0.000 0.466 456 T N 0.280 114.823 114.554 -0.018 0.000 2.597 456 T HA -0.247 4.105 4.350 0.002 0.000 0.267 456 T C 1.922 176.655 174.700 0.054 0.000 1.053 456 T CA 2.155 64.309 62.100 0.090 0.000 1.165 456 T CB -0.742 68.278 68.868 0.253 0.000 0.863 456 T HN 0.269 nan 8.240 nan 0.000 0.427 457 T N 2.102 116.695 114.554 0.064 0.000 2.684 457 T HA -0.054 4.297 4.350 0.002 0.000 0.267 457 T C 1.993 176.735 174.700 0.070 0.000 1.036 457 T CA 0.996 63.144 62.100 0.080 0.000 1.148 457 T CB -0.587 68.322 68.868 0.069 0.000 0.863 457 T HN 0.087 nan 8.240 nan 0.000 0.436 458 L N 0.545 121.776 121.223 0.013 0.000 2.043 458 L HA -0.095 4.247 4.340 0.002 0.000 0.212 458 L C 2.384 179.270 176.870 0.027 0.000 1.075 458 L CA 1.502 56.344 54.840 0.004 0.000 0.752 458 L CB -0.672 41.351 42.059 -0.060 0.000 0.891 458 L HN 0.279 nan 8.230 nan 0.000 0.432 459 L N -1.830 119.386 121.223 -0.012 0.000 2.109 459 L HA -0.187 4.154 4.340 0.002 0.000 0.207 459 L C 2.571 179.528 176.870 0.145 0.000 1.086 459 L CA 0.935 55.790 54.840 0.025 0.000 0.760 459 L CB -0.452 41.558 42.059 -0.082 0.000 0.910 459 L HN 0.343 nan 8.230 nan 0.000 0.437 460 Q N 0.220 120.110 119.800 0.150 0.000 2.050 460 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 460 Q C 2.294 178.481 176.000 0.312 0.000 0.980 460 Q CA 1.551 57.489 55.803 0.225 0.000 0.840 460 Q CB -0.103 28.749 28.738 0.190 0.000 0.898 460 Q HN 0.503 nan 8.270 nan 0.000 0.424 461 I N -0.035 120.699 120.570 0.272 0.000 2.361 461 I HA -0.253 3.919 4.170 0.002 0.000 0.251 461 I C 2.526 178.842 176.117 0.332 0.000 1.133 461 I CA 0.797 62.270 61.300 0.289 0.000 1.413 461 I CB -0.311 37.773 38.000 0.140 0.000 1.073 461 I HN 0.130 nan 8.210 nan 0.000 0.424 462 S N 0.093 115.977 115.700 0.306 0.000 2.383 462 S HA -0.237 4.235 4.470 0.002 0.000 0.227 462 S C 2.166 177.033 174.600 0.445 0.000 1.026 462 S CA 1.159 59.584 58.200 0.376 0.000 0.981 462 S CB -0.362 63.002 63.200 0.273 0.000 0.818 462 S HN 0.505 nan 8.310 nan 0.000 0.472 463 Y N 1.667 122.122 120.300 0.257 0.000 2.200 463 Y HA -0.025 4.527 4.550 0.002 0.000 0.290 463 Y C 2.014 178.056 175.900 0.236 0.000 1.137 463 Y CA 1.635 59.866 58.100 0.217 0.000 1.163 463 Y CB -0.582 37.974 38.460 0.161 0.000 0.988 463 Y HN 0.358 nan 8.280 nan 0.000 0.518 464 L N -0.057 121.338 121.223 0.288 0.000 2.046 464 L HA -0.193 4.148 4.340 0.002 0.000 0.208 464 L C 2.282 179.307 176.870 0.258 0.000 1.077 464 L CA 2.014 56.986 54.840 0.220 0.000 0.747 464 L CB -1.289 40.977 42.059 0.346 0.000 0.896 464 L HN 0.604 nan 8.230 nan 0.000 0.432 465 W N 1.433 122.846 121.300 0.188 0.000 2.402 465 W HA -0.208 4.454 4.660 0.003 0.000 0.286 465 W C 2.071 178.742 176.519 0.254 0.000 1.221 465 W CA 1.548 59.044 57.345 0.251 0.000 1.257 465 W CB 0.034 29.708 29.460 0.356 0.000 1.120 465 W HN 0.608 nan 8.180 nan 0.000 0.551 466 E N -0.155 120.107 120.200 0.102 0.000 2.208 466 E HA -0.234 4.117 4.350 0.002 0.000 0.193 466 E C 1.848 178.354 176.600 -0.157 0.000 0.988 466 E CA 0.769 57.104 56.400 -0.108 0.000 0.828 466 E CB -0.601 29.120 29.700 0.036 0.000 0.763 466 E HN 0.158 nan 8.360 nan 0.000 0.478 467 Q N 1.261 120.962 119.800 -0.166 0.000 2.079 467 Q HA -0.070 4.272 4.340 0.002 0.000 0.200 467 Q C 1.932 177.853 176.000 -0.132 0.000 0.974 467 Q CA 1.443 57.156 55.803 -0.150 0.000 0.840 467 Q CB -0.058 28.574 28.738 -0.176 0.000 0.898 467 Q HN 0.408 nan 8.270 nan 0.000 0.430 468 K N -1.071 119.243 120.400 -0.143 0.000 2.103 468 K HA -0.029 4.292 4.320 0.002 0.000 0.204 468 K C 0.375 176.835 176.600 -0.234 0.000 1.052 468 K CA 0.416 56.614 56.287 -0.149 0.000 0.945 468 K CB 0.223 32.669 32.500 -0.090 0.000 0.722 468 K HN -0.010 nan 8.250 nan 0.000 0.443 469 F N 1.712 121.281 119.950 -0.635 0.000 2.610 469 F HA 0.251 4.780 4.527 0.003 0.000 0.355 469 F C -1.063 174.400 175.800 -0.562 0.000 1.140 469 F CA -1.039 56.570 58.000 -0.652 0.000 1.037 469 F CB 1.024 39.380 39.000 -1.074 0.000 1.287 469 F HN -0.342 nan 8.300 nan 0.000 0.457 470 K N 5.341 125.181 120.400 -0.933 0.000 2.307 470 K HA 0.098 4.419 4.320 0.002 0.000 0.240 470 K C 0.619 176.473 176.600 -1.244 0.000 1.214 470 K CA -0.135 55.462 56.287 -1.150 0.000 1.149 470 K CB -0.408 31.480 32.500 -1.019 0.000 1.668 470 K HN 0.721 nan 8.250 nan 0.000 0.314 471 H N -1.193 117.478 119.070 -0.664 0.000 2.521 471 H HA -0.180 4.378 4.556 0.003 0.000 0.286 471 H C 1.185 176.493 175.328 -0.034 0.000 1.034 471 H CA 0.912 56.819 56.048 -0.236 0.000 1.278 471 H CB -0.679 29.246 29.762 0.273 0.000 1.386 471 H HN 0.644 nan 8.280 nan 0.000 0.567 472 Y N 0.401 120.751 120.300 0.084 0.000 2.616 472 Y HA 0.171 4.723 4.550 0.002 0.000 0.296 472 Y C 1.337 177.307 175.900 0.116 0.000 1.154 472 Y CA 0.239 58.456 58.100 0.195 0.000 1.325 472 Y CB -0.193 38.340 38.460 0.121 0.000 1.007 472 Y HN 0.252 nan 8.280 nan 0.000 0.542 473 E N 0.793 120.836 120.200 -0.262 0.000 2.447 473 E HA 0.048 4.399 4.350 0.002 0.000 0.195 473 E C 0.117 176.683 176.600 -0.055 0.000 1.028 473 E CA -0.017 56.288 56.400 -0.159 0.000 0.876 473 E CB 0.212 29.706 29.700 -0.344 0.000 0.885 473 E HN 0.336 nan 8.360 nan 0.000 0.500 474 K N 1.639 122.026 120.400 -0.022 0.000 2.316 474 K HA 0.307 4.628 4.320 0.002 0.000 0.289 474 K C -0.232 176.611 176.600 0.405 0.000 1.070 474 K CA 0.267 56.594 56.287 0.068 0.000 0.928 474 K CB 0.852 33.202 32.500 -0.251 0.000 1.039 474 K HN 0.012 nan 8.250 nan 0.000 0.480 475 I N 4.622 125.381 120.570 0.315 0.000 2.619 475 I HA 0.222 4.393 4.170 0.002 0.000 0.292 475 I C -1.644 174.382 176.117 -0.153 0.000 1.100 475 I CA -1.739 59.662 61.300 0.167 0.000 1.043 475 I CB 2.498 40.617 38.000 0.197 0.000 1.239 475 I HN 0.379 nan 8.210 nan 0.000 0.420 476 P HA 0.191 nan 4.420 nan 0.000 0.244 476 P C -0.097 176.857 177.300 -0.576 0.000 1.191 476 P CA 0.397 62.710 63.100 -1.311 0.000 0.829 476 P CB 1.447 32.109 31.700 -1.730 0.000 1.008 477 L N 0.942 121.980 121.223 -0.309 0.000 2.490 477 L HA 0.283 4.625 4.340 0.002 0.000 0.261 477 L C -0.186 176.619 176.870 -0.109 0.000 1.232 477 L CA -0.234 54.487 54.840 -0.199 0.000 0.892 477 L CB -0.000 41.927 42.059 -0.219 0.000 1.085 477 L HN -0.129 nan 8.230 nan 0.000 0.491 478 T N 0.000 114.516 114.554 -0.063 0.000 3.816 478 T HA 0.000 4.351 4.350 0.002 0.000 0.228 478 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 478 T CB 0.000 68.875 68.868 0.012 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658