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 2bi2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQVFNFNAGP SALPKPALER AQKELLNFND TQMSVMELSH RSQSYEEVHE DATA SEQUENCE QAQNLLRELL QIPNDYQILF LQGGASLQFT MLPMNLLTKG TIGNYVLTGS DATA SEQUENCE WSEKALKEAK LLGETHIAAS TKANSYQSIP DFSEFQLNEN DAYLHITSNN DATA SEQUENCE TIYGTQYQNF PEINHAPLIA DMSSDILSRP LKVNQFGMIY AGAQKNLGPS DATA SEQUENCE GVTVVIVKKD LLXXXVEQVP TMLQYATHIK SDSLYNTPPT FSIYMLRNVL DATA SEQUENCE DWIKDLGGAE AIAKQNEEKA KIIYDTIDES NGFYVGHAEK GSRSLMNVTF DATA SEQUENCE NLRNEELNQQ FLAKAKEQGF VGLNGHRSVG GCRASIYNAV PIDACIALRE DATA SEQUENCE LMIQFKENA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.507 176.600 -0.154 0.000 0.988 2 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 2 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 3 Q N 0.642 120.323 119.800 -0.197 0.000 2.274 3 Q HA 0.725 5.070 4.340 0.008 0.000 0.256 3 Q C -0.723 174.948 176.000 -0.548 0.000 0.927 3 Q CA -0.480 55.093 55.803 -0.383 0.000 0.939 3 Q CB 1.825 30.364 28.738 -0.332 0.000 1.201 3 Q HN 0.411 nan 8.270 nan 0.000 0.426 4 V N 4.920 124.390 119.914 -0.740 0.000 2.760 4 V HA 0.522 4.646 4.120 0.008 0.000 0.309 4 V C -1.270 174.304 176.094 -0.866 0.000 1.077 4 V CA -0.689 61.232 62.300 -0.632 0.000 0.910 4 V CB 1.621 33.261 31.823 -0.305 0.000 1.008 4 V HN 0.673 nan 8.190 nan 0.000 0.424 5 F N 2.876 122.688 119.950 -0.230 0.000 2.445 5 F HA 0.453 4.983 4.527 0.005 0.000 0.348 5 F C 0.377 176.148 175.800 -0.049 0.000 1.125 5 F CA -0.578 57.308 58.000 -0.189 0.000 0.983 5 F CB 1.424 40.282 39.000 -0.237 0.000 1.198 5 F HN 0.403 nan 8.300 nan 0.000 0.436 6 N N 3.781 122.450 118.700 -0.052 0.000 2.602 6 N HA 0.169 4.914 4.740 0.008 0.000 0.238 6 N C -0.455 174.960 175.510 -0.159 0.000 1.084 6 N CA -0.203 52.820 53.050 -0.044 0.000 0.952 6 N CB -0.040 38.404 38.487 -0.073 0.000 1.244 6 N HN 0.435 nan 8.380 nan 0.000 0.512 7 F N 0.700 120.723 119.950 0.121 0.000 2.713 7 F HA 0.282 4.813 4.527 0.006 0.000 0.294 7 F C 0.863 176.693 175.800 0.049 0.000 1.152 7 F CA -0.683 57.364 58.000 0.077 0.000 1.385 7 F CB -0.220 38.845 39.000 0.108 0.000 0.981 7 F HN 0.220 nan 8.300 nan 0.000 0.514 8 N N 0.923 119.726 118.700 0.172 0.000 2.407 8 N HA 0.028 4.772 4.740 0.008 0.000 0.250 8 N C 1.057 176.684 175.510 0.196 0.000 1.236 8 N CA 0.448 53.593 53.050 0.159 0.000 0.879 8 N CB 1.210 39.771 38.487 0.124 0.000 1.088 8 N HN 0.273 nan 8.380 nan 0.000 0.450 9 A N 1.166 124.119 122.820 0.222 0.000 2.275 9 A HA 0.388 4.712 4.320 0.008 0.000 0.212 9 A C 0.769 178.600 177.584 0.413 0.000 1.201 9 A CA 0.702 52.933 52.037 0.323 0.000 0.843 9 A CB -0.175 18.975 19.000 0.251 0.000 0.873 9 A HN 0.742 nan 8.150 nan 0.000 0.492 10 G N 0.245 109.205 108.800 0.266 0.000 2.163 10 G HA2 0.354 4.319 3.960 0.008 0.000 0.191 10 G HA3 0.354 4.319 3.960 0.008 0.000 0.191 10 G C -2.975 171.985 174.900 0.101 0.000 1.517 10 G CA -0.763 44.423 45.100 0.143 0.000 1.024 10 G HN 0.118 nan 8.290 nan 0.000 0.664 11 P HA 0.644 nan 4.420 nan 0.000 0.272 11 P C 0.160 177.506 177.300 0.077 0.000 1.254 11 P CA -0.144 62.978 63.100 0.038 0.000 0.795 11 P CB 0.783 32.495 31.700 0.021 0.000 1.022 12 S N -1.460 114.275 115.700 0.060 0.000 2.705 12 S HA 0.668 5.143 4.470 0.008 0.000 0.280 12 S C -0.955 173.667 174.600 0.037 0.000 1.174 12 S CA -0.664 57.602 58.200 0.109 0.000 0.823 12 S CB 1.154 64.504 63.200 0.250 0.000 1.162 12 S HN 0.629 nan 8.310 nan 0.000 0.487 13 A N 0.798 123.633 122.820 0.025 0.000 2.561 13 A HA 0.458 4.782 4.320 0.008 0.000 0.234 13 A C -0.486 177.044 177.584 -0.089 0.000 1.055 13 A CA 0.420 52.428 52.037 -0.049 0.000 0.756 13 A CB -0.568 18.384 19.000 -0.080 0.000 0.986 13 A HN 0.617 nan 8.150 nan 0.000 0.505 14 L N 2.269 123.403 121.223 -0.148 0.000 2.301 14 L HA 0.472 4.817 4.340 0.008 0.000 0.264 14 L C -2.253 174.391 176.870 -0.377 0.000 1.016 14 L CA -2.331 52.366 54.840 -0.239 0.000 0.821 14 L CB 1.928 43.872 42.059 -0.191 0.000 1.346 14 L HN 0.408 nan 8.230 nan 0.000 0.429 15 P HA 0.087 nan 4.420 nan 0.000 0.267 15 P C -0.213 176.786 177.300 -0.501 0.000 1.209 15 P CA -0.250 62.286 63.100 -0.941 0.000 0.763 15 P CB 0.439 31.050 31.700 -1.813 0.000 0.816 16 K N 4.688 124.894 120.400 -0.323 0.000 2.063 16 K HA -0.141 4.184 4.320 0.008 0.000 0.208 16 K C -1.025 175.501 176.600 -0.123 0.000 1.048 16 K CA 1.610 57.798 56.287 -0.165 0.000 0.928 16 K CB -1.995 30.454 32.500 -0.086 0.000 0.713 16 K HN 0.371 nan 8.250 nan 0.000 0.442 17 P HA -0.130 nan 4.420 nan 0.000 0.218 17 P C 1.266 178.545 177.300 -0.034 0.000 1.148 17 P CA 1.696 64.796 63.100 -0.001 0.000 0.822 17 P CB -0.033 31.752 31.700 0.142 0.000 0.784 18 A N -0.882 121.858 122.820 -0.133 0.000 1.930 18 A HA -0.121 4.204 4.320 0.008 0.000 0.217 18 A C 2.196 179.727 177.584 -0.087 0.000 1.175 18 A CA 1.253 53.216 52.037 -0.124 0.000 0.627 18 A CB -1.535 17.342 19.000 -0.206 0.000 0.815 18 A HN 0.124 nan 8.150 nan 0.000 0.443 19 L N -0.925 120.244 121.223 -0.089 0.000 2.109 19 L HA -0.134 4.211 4.340 0.008 0.000 0.207 19 L C 2.575 179.457 176.870 0.019 0.000 1.086 19 L CA 1.256 56.081 54.840 -0.026 0.000 0.760 19 L CB -0.400 41.631 42.059 -0.048 0.000 0.910 19 L HN 0.458 nan 8.230 nan 0.000 0.437 20 E N -0.259 119.943 120.200 0.002 0.000 2.077 20 E HA -0.274 4.080 4.350 0.008 0.000 0.193 20 E C 2.220 178.854 176.600 0.057 0.000 0.989 20 E CA 1.026 57.442 56.400 0.027 0.000 0.800 20 E CB -0.074 29.636 29.700 0.016 0.000 0.746 20 E HN 0.300 nan 8.360 nan 0.000 0.452 21 R N 0.777 121.313 120.500 0.059 0.000 2.081 21 R HA -0.152 4.193 4.340 0.008 0.000 0.235 21 R C 2.262 178.666 176.300 0.174 0.000 1.131 21 R CA 1.379 57.538 56.100 0.097 0.000 0.960 21 R CB -0.228 30.118 30.300 0.075 0.000 0.856 21 R HN 0.142 nan 8.270 nan 0.000 0.436 22 A N 0.805 123.737 122.820 0.187 0.000 1.908 22 A HA -0.259 4.065 4.320 0.008 0.000 0.218 22 A C 2.120 179.853 177.584 0.248 0.000 1.181 22 A CA 1.651 53.889 52.037 0.334 0.000 0.627 22 A CB -0.680 18.528 19.000 0.348 0.000 0.818 22 A HN 0.612 nan 8.150 nan 0.000 0.445 23 Q N -0.310 119.584 119.800 0.157 0.000 2.050 23 Q HA -0.239 4.106 4.340 0.008 0.000 0.202 23 Q C 2.168 178.225 176.000 0.096 0.000 0.980 23 Q CA 2.071 57.938 55.803 0.107 0.000 0.840 23 Q CB -0.182 28.596 28.738 0.066 0.000 0.898 23 Q HN 0.683 nan 8.270 nan 0.000 0.424 24 K N 0.396 120.854 120.400 0.097 0.000 2.057 24 K HA -0.181 4.144 4.320 0.008 0.000 0.207 24 K C 1.225 177.879 176.600 0.091 0.000 1.049 24 K CA 1.756 58.090 56.287 0.079 0.000 0.931 24 K CB 0.023 32.567 32.500 0.073 0.000 0.714 24 K HN 0.405 nan 8.250 nan 0.000 0.440 25 E N 0.436 120.717 120.200 0.136 0.000 2.496 25 E HA -0.014 4.341 4.350 0.008 0.000 0.200 25 E C 1.391 178.075 176.600 0.140 0.000 1.016 25 E CA -0.165 56.321 56.400 0.143 0.000 0.962 25 E CB 0.156 29.977 29.700 0.201 0.000 1.071 25 E HN 0.147 nan 8.360 nan 0.000 0.457 26 L N 0.646 121.936 121.223 0.112 0.000 2.131 26 L HA -0.107 4.238 4.340 0.008 0.000 0.210 26 L C 1.901 178.793 176.870 0.036 0.000 1.092 26 L CA 1.578 56.463 54.840 0.074 0.000 0.759 26 L CB -0.030 42.059 42.059 0.050 0.000 0.903 26 L HN 0.316 nan 8.230 nan 0.000 0.435 27 L N -1.652 119.596 121.223 0.040 0.000 2.463 27 L HA 0.135 4.480 4.340 0.008 0.000 0.219 27 L C 0.319 177.216 176.870 0.044 0.000 1.088 27 L CA 0.111 54.967 54.840 0.026 0.000 0.849 27 L CB -0.107 41.962 42.059 0.016 0.000 1.012 27 L HN 0.272 nan 8.230 nan 0.000 0.468 28 N N 0.183 118.923 118.700 0.067 0.000 2.675 28 N HA 0.118 4.863 4.740 0.008 0.000 0.254 28 N C -1.384 174.188 175.510 0.103 0.000 1.224 28 N CA -0.476 52.615 53.050 0.069 0.000 0.777 28 N CB 0.621 39.128 38.487 0.034 0.000 1.256 28 N HN -0.052 nan 8.380 nan 0.000 0.531 29 F N 3.708 123.652 119.950 -0.009 0.000 2.438 29 F HA 0.359 4.891 4.527 0.007 0.000 0.356 29 F C 1.081 176.891 175.800 0.016 0.000 1.099 29 F CA -0.118 57.878 58.000 -0.007 0.000 1.185 29 F CB 0.450 39.418 39.000 -0.053 0.000 1.115 29 F HN 0.563 nan 8.300 nan 0.000 0.526 30 N N 4.416 122.651 118.700 -0.775 0.000 2.721 30 N HA -0.263 4.482 4.740 0.008 0.000 0.249 30 N C -0.234 175.107 175.510 -0.282 0.000 1.072 30 N CA 1.356 53.994 53.050 -0.688 0.000 0.710 30 N CB -1.218 36.597 38.487 -1.120 0.000 0.993 30 N HN 0.867 nan 8.380 nan 0.000 0.547 31 D N -3.316 116.989 120.400 -0.159 0.000 2.983 31 D HA -0.234 4.411 4.640 0.008 0.000 0.225 31 D C 0.983 177.260 176.300 -0.038 0.000 1.174 31 D CA 1.515 55.471 54.000 -0.073 0.000 0.831 31 D CB -1.675 39.087 40.800 -0.064 0.000 1.104 31 D HN 0.768 nan 8.370 nan 0.000 0.421 32 T N -3.569 110.974 114.554 -0.018 0.000 3.081 32 T HA -0.062 4.292 4.350 0.008 0.000 0.255 32 T C 1.121 175.842 174.700 0.036 0.000 1.113 32 T CA 0.697 62.815 62.100 0.029 0.000 1.082 32 T CB 0.460 69.383 68.868 0.092 0.000 0.939 32 T HN 0.129 nan 8.240 nan 0.000 0.506 33 Q N -0.427 119.392 119.800 0.032 0.000 2.424 33 Q HA -0.127 4.218 4.340 0.008 0.000 0.234 33 Q C -0.298 175.725 176.000 0.038 0.000 0.748 33 Q CA 1.029 56.849 55.803 0.029 0.000 1.286 33 Q CB -2.356 26.392 28.738 0.017 0.000 1.494 33 Q HN 0.664 nan 8.270 nan 0.000 0.683 34 M N -0.656 118.981 119.600 0.063 0.000 2.644 34 M HA 0.446 4.931 4.480 0.008 0.000 0.304 34 M C 0.364 176.713 176.300 0.081 0.000 1.215 34 M CA -0.585 54.751 55.300 0.058 0.000 0.871 34 M CB 2.219 34.854 32.600 0.058 0.000 1.740 34 M HN 0.020 nan 8.290 nan 0.000 0.464 35 S N 0.193 115.913 115.700 0.033 0.000 2.584 35 S HA 0.111 4.585 4.470 0.008 0.000 0.270 35 S C 0.962 175.542 174.600 -0.033 0.000 1.346 35 S CA -0.471 57.732 58.200 0.005 0.000 1.018 35 S CB 1.058 64.228 63.200 -0.050 0.000 0.899 35 S HN 0.616 nan 8.310 nan 0.000 0.542 36 V N 5.368 125.175 119.914 -0.179 0.000 2.568 36 V HA -0.160 3.965 4.120 0.008 0.000 0.253 36 V C 2.053 178.043 176.094 -0.173 0.000 1.072 36 V CA 2.233 64.291 62.300 -0.404 0.000 1.084 36 V CB -0.548 30.666 31.823 -1.015 0.000 0.676 36 V HN 0.951 nan 8.190 nan 0.000 0.469 37 M N -0.913 118.628 119.600 -0.098 0.000 2.549 37 M HA -0.115 4.370 4.480 0.008 0.000 0.260 37 M C 1.537 177.791 176.300 -0.076 0.000 1.076 37 M CA 1.494 56.747 55.300 -0.078 0.000 1.090 37 M CB -0.147 32.370 32.600 -0.139 0.000 1.418 37 M HN 0.416 nan 8.290 nan 0.000 0.486 38 E N -0.128 120.038 120.200 -0.056 0.000 2.498 38 E HA 0.219 4.574 4.350 0.008 0.000 0.203 38 E C -0.218 176.374 176.600 -0.013 0.000 1.013 38 E CA -0.183 56.197 56.400 -0.034 0.000 0.927 38 E CB 0.530 30.218 29.700 -0.020 0.000 1.012 38 E HN 0.419 nan 8.360 nan 0.000 0.482 39 L N 1.082 122.297 121.223 -0.014 0.000 2.375 39 L HA 0.211 4.556 4.340 0.008 0.000 0.271 39 L C 0.658 177.531 176.870 0.005 0.000 1.107 39 L CA -0.585 54.268 54.840 0.021 0.000 0.806 39 L CB 1.293 43.393 42.059 0.069 0.000 1.146 39 L HN -0.069 nan 8.230 nan 0.000 0.447 40 S N 0.925 116.642 115.700 0.029 0.000 2.549 40 S HA -0.037 4.438 4.470 0.008 0.000 0.286 40 S C 1.331 175.952 174.600 0.035 0.000 1.314 40 S CA -0.515 57.705 58.200 0.033 0.000 1.062 40 S CB 0.324 63.519 63.200 -0.008 0.000 0.865 40 S HN 0.758 nan 8.310 nan 0.000 0.498 41 H N 5.031 124.026 119.070 -0.125 0.000 2.559 41 H HA 0.154 4.715 4.556 0.008 0.000 0.273 41 H C 0.976 176.346 175.328 0.070 0.000 1.000 41 H CA 0.461 56.420 56.048 -0.148 0.000 1.195 41 H CB -0.138 29.460 29.762 -0.274 0.000 1.368 41 H HN 0.621 nan 8.280 nan 0.000 0.592 42 R N 1.525 121.807 120.500 -0.364 0.000 2.334 42 R HA 0.100 4.445 4.340 0.008 0.000 0.216 42 R C 0.568 176.832 176.300 -0.060 0.000 0.905 42 R CA 0.369 56.322 56.100 -0.245 0.000 1.064 42 R CB 0.425 30.526 30.300 -0.331 0.000 1.046 42 R HN 0.327 nan 8.270 nan 0.000 0.508 43 S N 0.038 115.749 115.700 0.018 0.000 2.585 43 S HA 0.015 4.490 4.470 0.008 0.000 0.273 43 S C 1.109 175.760 174.600 0.086 0.000 1.339 43 S CA -0.536 57.699 58.200 0.059 0.000 1.028 43 S CB 2.007 65.262 63.200 0.092 0.000 0.906 43 S HN 0.160 nan 8.310 nan 0.000 0.528 44 Q N 1.184 121.024 119.800 0.067 0.000 2.167 44 Q HA -0.104 4.241 4.340 0.008 0.000 0.202 44 Q C 2.021 178.080 176.000 0.098 0.000 0.970 44 Q CA 1.544 57.386 55.803 0.065 0.000 0.855 44 Q CB -0.337 28.430 28.738 0.049 0.000 0.911 44 Q HN 0.901 nan 8.270 nan 0.000 0.438 45 S N 0.057 115.840 115.700 0.139 0.000 2.359 45 S HA -0.199 4.276 4.470 0.008 0.000 0.224 45 S C 1.544 176.291 174.600 0.245 0.000 1.035 45 S CA 1.464 59.797 58.200 0.221 0.000 1.018 45 S CB -0.539 62.817 63.200 0.260 0.000 0.876 45 S HN 0.534 nan 8.310 nan 0.000 0.448 46 Y N 2.118 122.487 120.300 0.114 0.000 2.200 46 Y HA -0.048 4.507 4.550 0.008 0.000 0.290 46 Y C 2.167 178.141 175.900 0.122 0.000 1.137 46 Y CA 1.442 59.592 58.100 0.083 0.000 1.163 46 Y CB -0.414 38.076 38.460 0.049 0.000 0.988 46 Y HN 0.261 nan 8.280 nan 0.000 0.518 47 E N -0.019 120.151 120.200 -0.051 0.000 2.153 47 E HA -0.235 4.120 4.350 0.008 0.000 0.194 47 E C 1.944 178.495 176.600 -0.082 0.000 0.988 47 E CA 1.467 57.808 56.400 -0.098 0.000 0.811 47 E CB -0.073 29.636 29.700 0.014 0.000 0.746 47 E HN 0.634 nan 8.360 nan 0.000 0.466 48 E N -0.055 120.130 120.200 -0.025 0.000 2.106 48 E HA -0.143 4.212 4.350 0.008 0.000 0.192 48 E C 2.069 178.671 176.600 0.003 0.000 0.984 48 E CA 0.814 57.225 56.400 0.019 0.000 0.806 48 E CB 0.185 29.925 29.700 0.068 0.000 0.750 48 E HN 0.042 nan 8.360 nan 0.000 0.458 49 V N 0.354 120.236 119.914 -0.054 0.000 2.307 49 V HA -0.267 3.858 4.120 0.008 0.000 0.245 49 V C 2.128 178.157 176.094 -0.108 0.000 1.045 49 V CA 2.178 64.450 62.300 -0.048 0.000 1.024 49 V CB -0.544 31.248 31.823 -0.052 0.000 0.651 49 V HN 0.335 nan 8.190 nan 0.000 0.449 50 H N 0.734 119.543 119.070 -0.436 0.000 2.289 50 H HA -0.253 4.308 4.556 0.008 0.000 0.296 50 H C 2.356 177.715 175.328 0.053 0.000 1.091 50 H CA 2.471 58.397 56.048 -0.204 0.000 1.274 50 H CB -0.021 29.557 29.762 -0.306 0.000 1.364 50 H HN 0.629 nan 8.280 nan 0.000 0.490 51 E N -0.309 119.947 120.200 0.093 0.000 2.106 51 E HA -0.221 4.134 4.350 0.008 0.000 0.192 51 E C 2.373 178.998 176.600 0.042 0.000 0.984 51 E CA 1.062 57.502 56.400 0.067 0.000 0.806 51 E CB -0.178 29.561 29.700 0.065 0.000 0.750 51 E HN 0.636 nan 8.360 nan 0.000 0.458 52 Q N -0.047 119.773 119.800 0.033 0.000 2.124 52 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 52 Q C 2.118 178.136 176.000 0.030 0.000 0.977 52 Q CA 1.487 57.307 55.803 0.028 0.000 0.850 52 Q CB -0.190 28.566 28.738 0.030 0.000 0.901 52 Q HN 0.452 nan 8.270 nan 0.000 0.429 53 A N 0.503 123.345 122.820 0.037 0.000 1.902 53 A HA -0.236 4.088 4.320 0.008 0.000 0.217 53 A C 1.907 179.604 177.584 0.190 0.000 1.181 53 A CA 1.522 53.593 52.037 0.057 0.000 0.623 53 A CB -0.465 18.498 19.000 -0.061 0.000 0.818 53 A HN 0.472 nan 8.150 nan 0.000 0.443 54 Q N -0.318 119.601 119.800 0.198 0.000 2.084 54 Q HA -0.164 4.181 4.340 0.008 0.000 0.202 54 Q C 1.892 177.905 176.000 0.022 0.000 0.978 54 Q CA 1.461 57.298 55.803 0.057 0.000 0.844 54 Q CB -0.230 28.440 28.738 -0.113 0.000 0.898 54 Q HN 0.614 nan 8.270 nan 0.000 0.426 55 N N 0.650 119.363 118.700 0.021 0.000 2.104 55 N HA -0.139 4.606 4.740 0.008 0.000 0.190 55 N C 1.768 177.284 175.510 0.009 0.000 1.024 55 N CA 1.057 54.113 53.050 0.010 0.000 0.853 55 N CB -0.256 38.239 38.487 0.013 0.000 1.008 55 N HN 0.206 nan 8.380 nan 0.000 0.424 56 L N 0.346 121.579 121.223 0.017 0.000 2.046 56 L HA -0.097 4.248 4.340 0.008 0.000 0.208 56 L C 2.221 179.096 176.870 0.007 0.000 1.077 56 L CA 0.711 55.556 54.840 0.009 0.000 0.747 56 L CB -0.410 41.653 42.059 0.006 0.000 0.896 56 L HN 0.117 nan 8.230 nan 0.000 0.432 57 L N -0.547 120.689 121.223 0.022 0.000 2.046 57 L HA -0.237 4.108 4.340 0.008 0.000 0.208 57 L C 2.849 179.710 176.870 -0.015 0.000 1.077 57 L CA 1.270 56.116 54.840 0.010 0.000 0.747 57 L CB -0.408 41.673 42.059 0.036 0.000 0.896 57 L HN 0.218 nan 8.230 nan 0.000 0.432 58 R N 0.052 120.543 120.500 -0.015 0.000 2.073 58 R HA -0.234 4.111 4.340 0.008 0.000 0.234 58 R C 2.267 178.552 176.300 -0.025 0.000 1.134 58 R CA 1.917 58.001 56.100 -0.026 0.000 0.952 58 R CB -0.156 30.133 30.300 -0.018 0.000 0.850 58 R HN 0.390 nan 8.270 nan 0.000 0.433 59 E N 0.284 120.474 120.200 -0.016 0.000 2.031 59 E HA -0.205 4.149 4.350 0.008 0.000 0.193 59 E C 2.025 178.613 176.600 -0.020 0.000 0.994 59 E CA 1.350 57.741 56.400 -0.016 0.000 0.800 59 E CB -0.075 29.619 29.700 -0.011 0.000 0.752 59 E HN 0.386 nan 8.360 nan 0.000 0.447 60 L N 0.328 121.539 121.223 -0.020 0.000 2.156 60 L HA -0.102 4.243 4.340 0.008 0.000 0.208 60 L C 2.212 179.067 176.870 -0.026 0.000 1.095 60 L CA 0.643 55.470 54.840 -0.021 0.000 0.770 60 L CB -0.019 42.030 42.059 -0.016 0.000 0.914 60 L HN 0.231 nan 8.230 nan 0.000 0.439 61 L N -1.071 120.130 121.223 -0.036 0.000 2.607 61 L HA 0.091 4.436 4.340 0.008 0.000 0.228 61 L C 0.356 177.190 176.870 -0.059 0.000 1.123 61 L CA -0.027 54.782 54.840 -0.051 0.000 0.890 61 L CB -0.004 42.008 42.059 -0.077 0.000 1.103 61 L HN 0.256 nan 8.230 nan 0.000 0.468 62 Q N 1.160 120.932 119.800 -0.046 0.000 2.443 62 Q HA -0.194 4.151 4.340 0.008 0.000 0.337 62 Q C -0.312 175.643 176.000 -0.074 0.000 1.401 62 Q CA 0.393 56.169 55.803 -0.045 0.000 0.943 62 Q CB -1.261 27.458 28.738 -0.032 0.000 1.177 62 Q HN 0.479 nan 8.270 nan 0.000 0.394 63 I N 1.545 122.063 120.570 -0.086 0.000 2.436 63 I HA 0.150 4.324 4.170 0.008 0.000 0.289 63 I C -1.614 174.467 176.117 -0.059 0.000 1.083 63 I CA -1.886 59.333 61.300 -0.134 0.000 1.372 63 I CB 0.251 38.183 38.000 -0.113 0.000 1.408 63 I HN 0.026 nan 8.210 nan 0.000 0.516 64 P HA 0.070 nan 4.420 nan 0.000 0.271 64 P C 0.299 177.687 177.300 0.146 0.000 1.233 64 P CA -0.227 62.923 63.100 0.084 0.000 0.789 64 P CB 0.499 32.304 31.700 0.174 0.000 0.951 65 N N 1.114 119.872 118.700 0.096 0.000 2.272 65 N HA -0.144 4.601 4.740 0.008 0.000 0.185 65 N C 0.739 176.292 175.510 0.071 0.000 1.014 65 N CA 1.276 54.367 53.050 0.068 0.000 0.870 65 N CB -0.577 37.933 38.487 0.038 0.000 0.975 65 N HN 0.562 nan 8.380 nan 0.000 0.433 66 D N -1.281 119.173 120.400 0.091 0.000 2.328 66 D HA -0.078 4.567 4.640 0.008 0.000 0.226 66 D C -0.334 175.880 176.300 -0.144 0.000 1.066 66 D CA -0.024 53.962 54.000 -0.023 0.000 0.861 66 D CB -0.645 40.115 40.800 -0.066 0.000 0.912 66 D HN 0.159 nan 8.370 nan 0.000 0.521 67 Y N 0.594 120.873 120.300 -0.034 0.000 2.360 67 Y HA 0.405 4.960 4.550 0.008 0.000 0.337 67 Y C 0.596 176.462 175.900 -0.057 0.000 1.039 67 Y CA -1.091 56.980 58.100 -0.047 0.000 1.109 67 Y CB 1.456 39.887 38.460 -0.048 0.000 1.201 67 Y HN -0.173 nan 8.280 nan 0.000 0.458 68 Q N 2.373 122.202 119.800 0.047 0.000 2.257 68 Q HA 0.675 5.019 4.340 0.008 0.000 0.262 68 Q C -1.610 174.368 176.000 -0.036 0.000 0.997 68 Q CA -0.638 55.162 55.803 -0.005 0.000 0.873 68 Q CB 1.201 29.923 28.738 -0.027 0.000 1.312 68 Q HN 0.718 nan 8.270 nan 0.000 0.450 69 I N 4.338 124.839 120.570 -0.115 0.000 2.355 69 I HA 0.312 4.487 4.170 0.008 0.000 0.288 69 I C -0.835 175.054 176.117 -0.380 0.000 0.999 69 I CA -0.451 60.715 61.300 -0.222 0.000 1.163 69 I CB 1.009 38.850 38.000 -0.265 0.000 1.316 69 I HN 0.473 nan 8.210 nan 0.000 0.454 70 L N 6.113 127.159 121.223 -0.295 0.000 2.334 70 L HA 0.578 4.923 4.340 0.008 0.000 0.273 70 L C -0.969 175.754 176.870 -0.245 0.000 1.013 70 L CA -0.582 54.103 54.840 -0.259 0.000 0.816 70 L CB 1.575 43.611 42.059 -0.038 0.000 1.278 70 L HN 0.439 nan 8.230 nan 0.000 0.431 71 F N 3.409 123.362 119.950 0.005 0.000 2.382 71 F HA 0.543 5.075 4.527 0.008 0.000 0.361 71 F C -0.149 175.642 175.800 -0.014 0.000 1.109 71 F CA -0.709 57.285 58.000 -0.009 0.000 1.031 71 F CB 1.247 40.245 39.000 -0.004 0.000 1.234 71 F HN 0.146 nan 8.300 nan 0.000 0.445 72 L N 2.689 123.980 121.223 0.113 0.000 2.301 72 L HA 0.524 4.868 4.340 0.008 0.000 0.264 72 L C -0.402 176.457 176.870 -0.018 0.000 1.016 72 L CA -1.126 53.688 54.840 -0.043 0.000 0.821 72 L CB 2.086 44.051 42.059 -0.156 0.000 1.346 72 L HN 0.526 nan 8.230 nan 0.000 0.429 73 Q N -0.236 119.536 119.800 -0.046 0.000 2.180 73 Q HA 0.516 4.861 4.340 0.008 0.000 0.241 73 Q C 0.593 176.558 176.000 -0.058 0.000 0.970 73 Q CA 0.144 55.925 55.803 -0.036 0.000 0.919 73 Q CB 1.532 30.257 28.738 -0.021 0.000 1.222 73 Q HN 0.915 nan 8.270 nan 0.000 0.482 74 G N -0.476 108.291 108.800 -0.054 0.000 2.179 74 G HA2 -0.067 3.898 3.960 0.008 0.000 0.220 74 G HA3 -0.067 3.898 3.960 0.008 0.000 0.220 74 G C 0.426 175.271 174.900 -0.092 0.000 0.990 74 G CA -0.106 44.955 45.100 -0.065 0.000 0.646 74 G HN 1.292 nan 8.290 nan 0.000 0.517 75 G N -0.932 107.811 108.800 -0.095 0.000 2.829 75 G HA2 0.323 4.288 3.960 0.008 0.000 0.628 75 G HA3 0.323 4.288 3.960 0.008 0.000 0.628 75 G C 1.136 175.926 174.900 -0.182 0.000 1.412 75 G CA 0.965 45.990 45.100 -0.125 0.000 0.864 75 G HN 1.876 nan 8.290 nan 0.000 0.544 76 A N -0.293 122.397 122.820 -0.218 0.000 2.024 76 A HA 0.126 4.451 4.320 0.008 0.000 0.220 76 A C 2.780 179.942 177.584 -0.703 0.000 1.164 76 A CA 2.880 54.759 52.037 -0.263 0.000 0.643 76 A CB -0.641 18.232 19.000 -0.210 0.000 0.806 76 A HN 1.598 nan 8.150 nan 0.000 0.451 77 S N -0.678 114.625 115.700 -0.662 0.000 2.383 77 S HA -0.154 4.320 4.470 0.008 0.000 0.229 77 S C 1.789 176.144 174.600 -0.408 0.000 1.030 77 S CA 1.490 59.256 58.200 -0.723 0.000 1.002 77 S CB -0.354 62.726 63.200 -0.201 0.000 0.829 77 S HN 0.526 nan 8.310 nan 0.000 0.467 78 L N 1.692 122.760 121.223 -0.258 0.000 2.201 78 L HA 0.002 4.347 4.340 0.008 0.000 0.212 78 L C 2.128 178.894 176.870 -0.174 0.000 1.105 78 L CA 1.493 56.242 54.840 -0.152 0.000 0.775 78 L CB -0.543 41.444 42.059 -0.120 0.000 0.913 78 L HN 0.115 nan 8.230 nan 0.000 0.440 79 Q N -0.651 118.970 119.800 -0.299 0.000 2.170 79 Q HA -0.156 4.189 4.340 0.008 0.000 0.203 79 Q C 2.269 178.162 176.000 -0.179 0.000 0.976 79 Q CA 1.689 57.268 55.803 -0.373 0.000 0.858 79 Q CB -0.496 27.720 28.738 -0.871 0.000 0.907 79 Q HN 0.614 nan 8.270 nan 0.000 0.433 80 F N -0.171 119.706 119.950 -0.122 0.000 2.154 80 F HA -0.252 4.280 4.527 0.008 0.000 0.301 80 F C 2.498 178.295 175.800 -0.004 0.000 1.087 80 F CA 1.161 59.160 58.000 -0.001 0.000 1.274 80 F CB -0.057 38.991 39.000 0.080 0.000 1.009 80 F HN 0.142 nan 8.300 nan 0.000 0.485 81 T N -0.828 113.820 114.554 0.157 0.000 3.039 81 T HA -0.011 4.344 4.350 0.008 0.000 0.250 81 T C 1.796 176.517 174.700 0.036 0.000 1.052 81 T CA 0.151 62.306 62.100 0.093 0.000 1.125 81 T CB -0.029 68.880 68.868 0.069 0.000 0.908 81 T HN 0.149 nan 8.240 nan 0.000 0.473 82 M N 0.624 120.206 119.600 -0.029 0.000 2.159 82 M HA -0.005 4.479 4.480 0.008 0.000 0.263 82 M C 1.994 178.295 176.300 0.001 0.000 1.063 82 M CA 1.361 56.597 55.300 -0.106 0.000 1.110 82 M CB -0.177 32.277 32.600 -0.242 0.000 1.374 82 M HN 0.363 nan 8.290 nan 0.000 0.411 83 L N 1.485 122.755 121.223 0.078 0.000 1.970 83 L HA -0.086 4.259 4.340 0.008 0.000 0.212 83 L C -0.994 175.941 176.870 0.109 0.000 1.071 83 L CA 2.233 57.141 54.840 0.114 0.000 0.751 83 L CB -2.001 40.019 42.059 -0.065 0.000 0.889 83 L HN 0.117 nan 8.230 nan 0.000 0.432 84 P HA -0.180 nan 4.420 nan 0.000 0.220 84 P C 2.001 179.404 177.300 0.171 0.000 1.148 84 P CA 1.735 64.994 63.100 0.265 0.000 0.803 84 P CB -0.231 31.642 31.700 0.287 0.000 0.782 85 M N -0.749 118.913 119.600 0.104 0.000 2.149 85 M HA -0.146 4.339 4.480 0.008 0.000 0.261 85 M C 1.869 178.207 176.300 0.063 0.000 1.064 85 M CA 1.642 56.977 55.300 0.058 0.000 1.102 85 M CB -0.565 32.036 32.600 0.002 0.000 1.369 85 M HN 0.028 nan 8.290 nan 0.000 0.408 86 N N -0.592 118.167 118.700 0.097 0.000 2.402 86 N HA 0.080 4.824 4.740 0.008 0.000 0.174 86 N C 1.461 177.057 175.510 0.144 0.000 1.027 86 N CA 0.910 54.036 53.050 0.127 0.000 0.891 86 N CB 0.587 39.227 38.487 0.255 0.000 1.016 86 N HN 0.346 nan 8.380 nan 0.000 0.439 87 L N 0.296 121.627 121.223 0.180 0.000 2.749 87 L HA 0.218 4.563 4.340 0.008 0.000 0.242 87 L C 0.043 177.045 176.870 0.221 0.000 1.103 87 L CA -0.029 54.930 54.840 0.198 0.000 0.906 87 L CB 0.644 42.846 42.059 0.239 0.000 1.228 87 L HN -0.001 nan 8.230 nan 0.000 0.517 88 L N 2.220 123.583 121.223 0.233 0.000 2.466 88 L HA 0.205 4.550 4.340 0.008 0.000 0.248 88 L C 0.725 177.652 176.870 0.096 0.000 1.240 88 L CA -0.005 54.939 54.840 0.174 0.000 1.180 88 L CB -0.330 41.861 42.059 0.220 0.000 1.413 88 L HN 0.067 nan 8.230 nan 0.000 0.406 89 T N -0.206 114.390 114.554 0.070 0.000 2.849 89 T HA 0.301 4.656 4.350 0.008 0.000 0.284 89 T C 0.286 175.004 174.700 0.030 0.000 1.004 89 T CA -0.807 61.321 62.100 0.046 0.000 1.021 89 T CB 0.871 69.762 68.868 0.038 0.000 1.013 89 T HN 0.487 nan 8.240 nan 0.000 0.527 90 K N 0.010 120.424 120.400 0.024 0.000 2.414 90 K HA 0.389 4.714 4.320 0.008 0.000 0.272 90 K C 1.439 178.046 176.600 0.011 0.000 0.993 90 K CA 0.996 57.294 56.287 0.018 0.000 0.964 90 K CB -0.502 32.007 32.500 0.016 0.000 0.925 90 K HN 1.160 nan 8.250 nan 0.000 0.487 91 G N 1.759 110.563 108.800 0.008 0.000 2.184 91 G HA2 -0.292 3.673 3.960 0.008 0.000 0.264 91 G HA3 -0.292 3.673 3.960 0.008 0.000 0.264 91 G C 0.131 175.028 174.900 -0.005 0.000 0.975 91 G CA 0.841 45.942 45.100 0.002 0.000 0.642 91 G HN 1.037 nan 8.290 nan 0.000 0.536 92 T N -1.810 112.740 114.554 -0.007 0.000 2.927 92 T HA 0.806 5.161 4.350 0.008 0.000 0.286 92 T C -0.185 174.490 174.700 -0.042 0.000 1.040 92 T CA -0.906 61.178 62.100 -0.026 0.000 1.010 92 T CB 2.655 71.508 68.868 -0.026 0.000 1.177 92 T HN 0.568 nan 8.240 nan 0.000 0.546 93 I N 0.494 121.011 120.570 -0.087 0.000 2.498 93 I HA 0.531 4.706 4.170 0.008 0.000 0.290 93 I C 0.561 176.534 176.117 -0.240 0.000 1.032 93 I CA -1.176 60.066 61.300 -0.095 0.000 1.073 93 I CB 2.152 40.108 38.000 -0.074 0.000 1.251 93 I HN 0.968 nan 8.210 nan 0.000 0.426 94 G N 3.850 112.532 108.800 -0.197 0.000 2.393 94 G HA2 0.203 4.168 3.960 0.008 0.000 0.311 94 G HA3 0.203 4.168 3.960 0.008 0.000 0.311 94 G C -0.546 174.313 174.900 -0.069 0.000 1.067 94 G CA -0.247 44.565 45.100 -0.479 0.000 1.000 94 G HN 0.509 nan 8.290 nan 0.000 0.422 95 N N 1.425 119.968 118.700 -0.260 0.000 2.419 95 N HA 0.416 5.161 4.740 0.008 0.000 0.277 95 N C -1.396 174.079 175.510 -0.058 0.000 1.006 95 N CA -0.470 52.608 53.050 0.047 0.000 0.923 95 N CB 0.906 39.428 38.487 0.058 0.000 1.140 95 N HN 0.367 nan 8.380 nan 0.000 0.488 96 Y N 1.071 121.434 120.300 0.105 0.000 2.393 96 Y HA 0.417 4.971 4.550 0.008 0.000 0.341 96 Y C -0.001 175.921 175.900 0.037 0.000 0.988 96 Y CA -0.850 57.322 58.100 0.121 0.000 1.078 96 Y CB 1.635 40.143 38.460 0.079 0.000 1.203 96 Y HN 0.110 nan 8.280 nan 0.000 0.453 97 V N 5.429 125.428 119.914 0.141 0.000 2.350 97 V HA 0.282 4.406 4.120 0.008 0.000 0.276 97 V C -0.228 175.978 176.094 0.186 0.000 1.028 97 V CA -0.780 61.548 62.300 0.046 0.000 0.860 97 V CB 0.801 32.576 31.823 -0.081 0.000 0.990 97 V HN 0.556 nan 8.190 nan 0.000 0.453 98 L N 5.553 126.877 121.223 0.169 0.000 2.261 98 L HA 0.405 4.750 4.340 0.008 0.000 0.289 98 L C 0.974 177.963 176.870 0.198 0.000 1.059 98 L CA -0.055 54.897 54.840 0.186 0.000 0.816 98 L CB 1.127 43.323 42.059 0.227 0.000 1.191 98 L HN 0.833 nan 8.230 nan 0.000 0.431 99 T N -1.695 112.867 114.554 0.012 0.000 3.145 99 T HA 0.537 4.892 4.350 0.008 0.000 0.281 99 T C 0.440 174.772 174.700 -0.613 0.000 1.003 99 T CA 0.041 62.108 62.100 -0.056 0.000 0.901 99 T CB 0.812 69.777 68.868 0.162 0.000 1.112 99 T HN 0.744 nan 8.240 nan 0.000 0.535 100 G N 0.854 108.934 108.800 -1.200 0.000 2.325 100 G HA2 0.375 4.339 3.960 0.008 0.000 0.295 100 G HA3 0.375 4.339 3.960 0.008 0.000 0.295 100 G C 0.459 174.959 174.900 -0.667 0.000 1.274 100 G CA 0.128 44.444 45.100 -1.306 0.000 0.857 100 G HN 0.189 nan 8.290 nan 0.000 0.499 101 S N -1.289 114.304 115.700 -0.177 0.000 2.406 101 S HA -0.060 4.414 4.470 0.008 0.000 0.228 101 S C 1.816 176.301 174.600 -0.191 0.000 1.020 101 S CA 1.985 60.103 58.200 -0.136 0.000 0.965 101 S CB -0.404 62.709 63.200 -0.145 0.000 0.798 101 S HN 0.579 nan 8.310 nan 0.000 0.488 102 W N 1.835 123.136 121.300 0.001 0.000 2.374 102 W HA 0.021 4.686 4.660 0.008 0.000 0.288 102 W C 2.912 179.390 176.519 -0.068 0.000 1.218 102 W CA 0.733 58.102 57.345 0.039 0.000 1.245 102 W CB -0.401 29.148 29.460 0.148 0.000 1.126 102 W HN 0.279 nan 8.180 nan 0.000 0.545 103 S N 0.309 116.099 115.700 0.150 0.000 2.368 103 S HA -0.221 4.254 4.470 0.008 0.000 0.225 103 S C 1.425 175.997 174.600 -0.047 0.000 1.030 103 S CA 1.616 59.878 58.200 0.104 0.000 0.999 103 S CB -0.452 62.804 63.200 0.094 0.000 0.844 103 S HN 0.377 nan 8.310 nan 0.000 0.459 104 E N 0.800 120.956 120.200 -0.073 0.000 2.085 104 E HA -0.136 4.219 4.350 0.008 0.000 0.194 104 E C 2.033 178.523 176.600 -0.182 0.000 0.994 104 E CA 0.807 57.146 56.400 -0.102 0.000 0.801 104 E CB -0.009 29.665 29.700 -0.044 0.000 0.743 104 E HN 0.210 nan 8.360 nan 0.000 0.453 105 K N 0.366 120.652 120.400 -0.191 0.000 2.097 105 K HA -0.038 4.287 4.320 0.008 0.000 0.205 105 K C 2.009 178.310 176.600 -0.499 0.000 1.050 105 K CA 1.013 57.179 56.287 -0.203 0.000 0.938 105 K CB -0.351 32.173 32.500 0.039 0.000 0.718 105 K HN 0.090 nan 8.250 nan 0.000 0.442 106 A N 1.473 123.763 122.820 -0.883 0.000 1.873 106 A HA -0.127 4.198 4.320 0.008 0.000 0.215 106 A C 2.222 179.443 177.584 -0.604 0.000 1.186 106 A CA 1.249 52.709 52.037 -0.961 0.000 0.616 106 A CB -0.588 17.930 19.000 -0.803 0.000 0.823 106 A HN 0.238 nan 8.150 nan 0.000 0.442 107 L N 0.179 120.959 121.223 -0.739 0.000 2.079 107 L HA -0.153 4.192 4.340 0.008 0.000 0.210 107 L C 2.244 178.805 176.870 -0.514 0.000 1.081 107 L CA 2.775 56.980 54.840 -1.058 0.000 0.752 107 L CB -0.578 41.019 42.059 -0.771 0.000 0.896 107 L HN 0.459 nan 8.230 nan 0.000 0.433 108 K N -0.705 119.509 120.400 -0.310 0.000 2.074 108 K HA -0.219 4.106 4.320 0.008 0.000 0.209 108 K C 1.940 178.479 176.600 -0.102 0.000 1.048 108 K CA 1.754 57.944 56.287 -0.161 0.000 0.926 108 K CB -0.098 32.343 32.500 -0.099 0.000 0.713 108 K HN 0.372 nan 8.250 nan 0.000 0.444 109 E N 0.176 120.329 120.200 -0.079 0.000 2.150 109 E HA -0.149 4.206 4.350 0.008 0.000 0.193 109 E C 1.910 178.517 176.600 0.013 0.000 0.985 109 E CA 1.163 57.571 56.400 0.014 0.000 0.814 109 E CB -0.236 29.530 29.700 0.108 0.000 0.752 109 E HN 0.470 nan 8.360 nan 0.000 0.466 110 A N 1.297 124.097 122.820 -0.033 0.000 1.969 110 A HA -0.155 4.170 4.320 0.008 0.000 0.218 110 A C 2.031 179.629 177.584 0.024 0.000 1.169 110 A CA 1.281 53.355 52.037 0.061 0.000 0.635 110 A CB -0.276 18.821 19.000 0.163 0.000 0.810 110 A HN 0.102 nan 8.150 nan 0.000 0.445 111 K N -0.326 120.048 120.400 -0.043 0.000 2.280 111 K HA 0.038 4.362 4.320 0.008 0.000 0.202 111 K C 1.578 178.178 176.600 0.001 0.000 1.047 111 K CA 0.799 57.072 56.287 -0.025 0.000 0.942 111 K CB -0.290 32.177 32.500 -0.054 0.000 0.739 111 K HN 0.476 nan 8.250 nan 0.000 0.457 112 L N 0.316 121.544 121.223 0.008 0.000 2.141 112 L HA -0.151 4.193 4.340 0.008 0.000 0.209 112 L C 1.761 178.648 176.870 0.028 0.000 1.094 112 L CA 1.085 55.936 54.840 0.018 0.000 0.763 112 L CB -0.103 41.971 42.059 0.024 0.000 0.908 112 L HN 0.196 nan 8.230 nan 0.000 0.437 113 L N -1.763 119.486 121.223 0.043 0.000 2.664 113 L HA 0.370 4.715 4.340 0.008 0.000 0.233 113 L C 0.801 177.703 176.870 0.054 0.000 1.113 113 L CA 0.050 54.921 54.840 0.052 0.000 0.896 113 L CB 0.314 42.417 42.059 0.073 0.000 1.163 113 L HN 0.248 nan 8.230 nan 0.000 0.497 114 G N -0.405 108.426 108.800 0.050 0.000 2.340 114 G HA2 0.098 4.063 3.960 0.008 0.000 0.299 114 G HA3 0.098 4.063 3.960 0.008 0.000 0.299 114 G C -1.756 173.169 174.900 0.041 0.000 1.291 114 G CA -0.664 44.464 45.100 0.047 0.000 0.841 114 G HN -0.114 nan 8.290 nan 0.000 0.500 115 E N 0.011 120.232 120.200 0.035 0.000 2.360 115 E HA 0.481 4.835 4.350 0.008 0.000 0.269 115 E C 0.492 177.123 176.600 0.051 0.000 1.022 115 E CA 0.219 56.640 56.400 0.035 0.000 0.887 115 E CB 0.551 30.266 29.700 0.026 0.000 0.990 115 E HN 0.654 nan 8.360 nan 0.000 0.426 116 T N 1.276 115.871 114.554 0.068 0.000 2.910 116 T HA 0.447 4.802 4.350 0.008 0.000 0.287 116 T C -0.660 174.146 174.700 0.176 0.000 1.050 116 T CA -0.892 61.276 62.100 0.113 0.000 1.011 116 T CB 1.685 70.585 68.868 0.054 0.000 1.195 116 T HN 0.573 nan 8.240 nan 0.000 0.540 117 H N -0.709 118.411 119.070 0.084 0.000 3.068 117 H HA 0.397 4.957 4.556 0.008 0.000 0.342 117 H C -1.828 173.563 175.328 0.105 0.000 1.284 117 H CA -0.757 55.331 56.048 0.067 0.000 1.181 117 H CB 1.843 31.631 29.762 0.045 0.000 1.898 117 H HN 0.672 nan 8.280 nan 0.000 0.540 118 I N 3.741 124.082 120.570 -0.382 0.000 2.330 118 I HA 0.212 4.386 4.170 0.008 0.000 0.286 118 I C 1.286 177.262 176.117 -0.235 0.000 1.025 118 I CA -0.223 60.965 61.300 -0.187 0.000 1.197 118 I CB 1.504 39.424 38.000 -0.133 0.000 1.358 118 I HN 0.671 nan 8.210 nan 0.000 0.467 119 A N 5.365 128.178 122.820 -0.011 0.000 1.969 119 A HA 0.431 4.756 4.320 0.008 0.000 0.218 119 A C 1.041 178.597 177.584 -0.046 0.000 1.169 119 A CA 1.361 53.407 52.037 0.015 0.000 0.635 119 A CB 0.004 18.931 19.000 -0.122 0.000 0.810 119 A HN 0.851 nan 8.150 nan 0.000 0.445 120 A N -2.588 120.184 122.820 -0.080 0.000 2.550 120 A HA 0.577 4.902 4.320 0.008 0.000 0.295 120 A C -0.573 177.036 177.584 0.043 0.000 1.001 120 A CA 0.378 52.420 52.037 0.009 0.000 0.660 120 A CB -0.044 19.013 19.000 0.095 0.000 1.308 120 A HN 1.283 nan 8.150 nan 0.000 0.426 121 S N -0.401 115.352 115.700 0.088 0.000 2.543 121 S HA 0.617 5.092 4.470 0.008 0.000 0.273 121 S C 0.043 174.701 174.600 0.096 0.000 1.152 121 S CA 0.515 58.788 58.200 0.122 0.000 0.910 121 S CB 1.249 64.496 63.200 0.077 0.000 1.105 121 S HN 1.973 nan 8.310 nan 0.000 0.465 122 T N 1.411 116.059 114.554 0.156 0.000 3.214 122 T HA 0.280 4.634 4.350 0.008 0.000 0.264 122 T C 1.260 175.783 174.700 -0.296 0.000 1.012 122 T CA -0.282 61.831 62.100 0.023 0.000 0.901 122 T CB 0.105 69.039 68.868 0.109 0.000 1.070 122 T HN 0.618 nan 8.240 nan 0.000 0.561 123 K N 1.609 121.699 120.400 -0.517 0.000 2.103 123 K HA -0.046 4.279 4.320 0.008 0.000 0.207 123 K C 2.427 178.684 176.600 -0.572 0.000 1.048 123 K CA 1.323 56.947 56.287 -1.105 0.000 0.930 123 K CB -0.575 31.592 32.500 -0.554 0.000 0.716 123 K HN 0.416 nan 8.250 nan 0.000 0.444 124 A N 1.333 123.976 122.820 -0.294 0.000 1.978 124 A HA -0.184 4.141 4.320 0.008 0.000 0.220 124 A C 1.691 179.177 177.584 -0.163 0.000 1.170 124 A CA 1.653 53.583 52.037 -0.179 0.000 0.636 124 A CB -0.526 18.410 19.000 -0.106 0.000 0.810 124 A HN 0.549 nan 8.150 nan 0.000 0.448 125 N N 0.059 118.654 118.700 -0.177 0.000 2.378 125 N HA 0.049 4.793 4.740 0.008 0.000 0.243 125 N C -0.571 174.871 175.510 -0.113 0.000 1.137 125 N CA 0.649 53.631 53.050 -0.113 0.000 0.862 125 N CB -0.066 38.373 38.487 -0.079 0.000 1.116 125 N HN 0.206 nan 8.380 nan 0.000 0.499 126 S N 0.362 115.938 115.700 -0.206 0.000 3.549 126 S HA -0.223 4.251 4.470 0.008 0.000 0.366 126 S C -0.273 174.289 174.600 -0.064 0.000 1.012 126 S CA 0.566 58.675 58.200 -0.152 0.000 1.141 126 S CB -2.417 60.856 63.200 0.122 0.000 0.910 126 S HN 0.688 nan 8.310 nan 0.000 0.471 127 Y N -1.641 118.587 120.300 -0.121 0.000 3.125 127 Y HA -0.313 4.242 4.550 0.008 0.000 0.200 127 Y C 1.369 177.310 175.900 0.068 0.000 1.373 127 Y CA 0.740 58.745 58.100 -0.159 0.000 1.180 127 Y CB -1.917 36.162 38.460 -0.634 0.000 1.381 127 Y HN 0.575 nan 8.280 nan 0.000 0.501 128 Q N -0.057 119.803 119.800 0.100 0.000 2.425 128 Q HA 0.066 4.411 4.340 0.008 0.000 0.204 128 Q C 0.751 176.756 176.000 0.009 0.000 0.933 128 Q CA 0.754 56.524 55.803 -0.056 0.000 0.939 128 Q CB 0.543 29.169 28.738 -0.188 0.000 1.044 128 Q HN 0.530 nan 8.270 nan 0.000 0.513 129 S N -1.165 114.569 115.700 0.056 0.000 2.615 129 S HA 0.458 4.932 4.470 0.008 0.000 0.269 129 S C -0.945 173.673 174.600 0.030 0.000 1.161 129 S CA -1.026 57.187 58.200 0.021 0.000 0.817 129 S CB 1.158 64.344 63.200 -0.023 0.000 1.131 129 S HN -0.018 nan 8.310 nan 0.000 0.467 130 I N 2.663 123.204 120.570 -0.047 0.000 2.395 130 I HA 0.416 4.591 4.170 0.008 0.000 0.289 130 I C -1.938 174.152 176.117 -0.045 0.000 1.023 130 I CA -2.199 59.032 61.300 -0.115 0.000 1.350 130 I CB 0.061 37.849 38.000 -0.353 0.000 1.409 130 I HN 0.563 nan 8.210 nan 0.000 0.507 131 P HA 0.045 nan 4.420 nan 0.000 0.272 131 P C -0.262 177.107 177.300 0.114 0.000 1.223 131 P CA -0.304 62.892 63.100 0.160 0.000 0.784 131 P CB 0.943 32.842 31.700 0.331 0.000 0.923 132 D N 1.356 121.762 120.400 0.010 0.000 2.417 132 D HA 0.003 4.648 4.640 0.008 0.000 0.250 132 D C 1.072 177.307 176.300 -0.109 0.000 1.166 132 D CA 0.007 53.914 54.000 -0.155 0.000 0.881 132 D CB 0.303 41.033 40.800 -0.116 0.000 1.164 132 D HN 0.297 nan 8.370 nan 0.000 0.467 133 F N 1.289 120.992 119.950 -0.411 0.000 2.250 133 F HA -0.233 4.299 4.527 0.008 0.000 0.301 133 F C 2.730 178.162 175.800 -0.613 0.000 1.077 133 F CA 0.477 57.884 58.000 -0.987 0.000 1.348 133 F CB -0.090 38.502 39.000 -0.680 0.000 1.040 133 F HN 0.377 nan 8.300 nan 0.000 0.509 134 S N -0.133 115.500 115.700 -0.112 0.000 2.469 134 S HA -0.155 4.319 4.470 0.008 0.000 0.238 134 S C 1.369 175.991 174.600 0.037 0.000 0.998 134 S CA 0.946 59.124 58.200 -0.036 0.000 0.957 134 S CB -0.376 62.803 63.200 -0.035 0.000 0.764 134 S HN 0.421 nan 8.310 nan 0.000 0.514 135 E N 0.363 120.619 120.200 0.094 0.000 2.478 135 E HA 0.151 4.506 4.350 0.008 0.000 0.194 135 E C -0.492 176.336 176.600 0.380 0.000 1.045 135 E CA -0.114 56.409 56.400 0.204 0.000 0.868 135 E CB -0.102 29.732 29.700 0.223 0.000 0.885 135 E HN 0.505 nan 8.360 nan 0.000 0.505 136 F N 2.260 122.286 119.950 0.126 0.000 2.529 136 F HA 0.033 4.565 4.527 0.008 0.000 0.365 136 F C 1.173 177.030 175.800 0.096 0.000 1.102 136 F CA -0.374 57.701 58.000 0.125 0.000 1.271 136 F CB 0.294 39.370 39.000 0.127 0.000 1.120 136 F HN -0.188 nan 8.300 nan 0.000 0.579 137 Q N 5.062 125.024 119.800 0.270 0.000 2.398 137 Q HA 0.443 4.788 4.340 0.008 0.000 0.251 137 Q C -0.489 175.630 176.000 0.198 0.000 0.999 137 Q CA -0.193 55.745 55.803 0.224 0.000 0.874 137 Q CB 1.546 30.449 28.738 0.276 0.000 1.215 137 Q HN 0.557 nan 8.270 nan 0.000 0.470 138 L N 1.734 122.989 121.223 0.053 0.000 2.334 138 L HA 0.569 4.914 4.340 0.008 0.000 0.270 138 L C 0.215 177.001 176.870 -0.140 0.000 1.018 138 L CA -0.918 53.881 54.840 -0.069 0.000 0.811 138 L CB 1.288 43.168 42.059 -0.298 0.000 1.271 138 L HN 0.391 nan 8.230 nan 0.000 0.443 139 N N 0.476 119.117 118.700 -0.099 0.000 2.238 139 N HA 0.126 4.871 4.740 0.008 0.000 0.302 139 N C 0.236 175.778 175.510 0.054 0.000 1.072 139 N CA -0.544 52.455 53.050 -0.085 0.000 0.792 139 N CB 2.644 41.026 38.487 -0.176 0.000 1.425 139 N HN 0.669 nan 8.380 nan 0.000 0.478 140 E N 1.227 121.441 120.200 0.024 0.000 2.130 140 E HA -0.220 4.135 4.350 0.008 0.000 0.196 140 E C 0.568 177.207 176.600 0.064 0.000 0.998 140 E CA 1.490 57.928 56.400 0.064 0.000 0.806 140 E CB 0.139 29.852 29.700 0.021 0.000 0.738 140 E HN 0.542 nan 8.360 nan 0.000 0.459 141 N N 0.846 119.556 118.700 0.017 0.000 2.295 141 N HA -0.010 4.734 4.740 0.008 0.000 0.221 141 N C -0.868 174.622 175.510 -0.033 0.000 1.129 141 N CA -0.012 53.033 53.050 -0.008 0.000 0.836 141 N CB 0.032 38.508 38.487 -0.018 0.000 1.040 141 N HN -0.046 nan 8.380 nan 0.000 0.494 142 D N 0.971 121.364 120.400 -0.011 0.000 2.458 142 D HA 0.100 4.745 4.640 0.008 0.000 0.243 142 D C 1.009 177.220 176.300 -0.149 0.000 1.146 142 D CA 0.061 54.009 54.000 -0.086 0.000 0.877 142 D CB 1.469 42.270 40.800 0.000 0.000 1.176 142 D HN 0.336 nan 8.370 nan 0.000 0.461 143 A N 3.190 125.882 122.820 -0.213 0.000 2.016 143 A HA 0.024 4.348 4.320 0.008 0.000 0.217 143 A C 0.187 177.749 177.584 -0.036 0.000 1.162 143 A CA 1.091 53.051 52.037 -0.128 0.000 0.662 143 A CB -0.313 18.634 19.000 -0.089 0.000 0.812 143 A HN 0.684 nan 8.150 nan 0.000 0.450 144 Y N -5.196 115.060 120.300 -0.074 0.000 2.702 144 Y HA 0.608 5.163 4.550 0.008 0.000 0.336 144 Y C -1.426 174.417 175.900 -0.095 0.000 1.203 144 Y CA -1.839 56.203 58.100 -0.095 0.000 1.072 144 Y CB 0.579 39.008 38.460 -0.051 0.000 1.327 144 Y HN 0.001 nan 8.280 nan 0.000 0.456 145 L N 3.301 124.608 121.223 0.140 0.000 2.319 145 L HA 0.485 4.830 4.340 0.008 0.000 0.281 145 L C -1.070 175.870 176.870 0.116 0.000 1.005 145 L CA -0.370 54.526 54.840 0.093 0.000 0.828 145 L CB 0.924 43.050 42.059 0.111 0.000 1.227 145 L HN 0.885 nan 8.230 nan 0.000 0.415 146 H N 6.320 125.329 119.070 -0.102 0.000 2.467 146 H HA 0.549 5.109 4.556 0.008 0.000 0.326 146 H C -0.889 174.401 175.328 -0.063 0.000 1.094 146 H CA -0.418 55.538 56.048 -0.153 0.000 1.253 146 H CB 1.394 30.870 29.762 -0.477 0.000 1.439 146 H HN 0.778 nan 8.280 nan 0.000 0.479 147 I N 1.170 121.562 120.570 -0.297 0.000 3.002 147 I HA 0.473 4.648 4.170 0.008 0.000 0.310 147 I C -0.900 175.093 176.117 -0.206 0.000 1.087 147 I CA -0.916 60.321 61.300 -0.105 0.000 1.017 147 I CB 2.538 40.427 38.000 -0.185 0.000 1.226 147 I HN 0.315 nan 8.210 nan 0.000 0.443 148 T N 1.785 116.373 114.554 0.056 0.000 2.788 148 T HA 0.212 4.567 4.350 0.008 0.000 0.296 148 T C 1.065 175.844 174.700 0.131 0.000 1.009 148 T CA -0.250 61.898 62.100 0.079 0.000 0.949 148 T CB 1.357 70.359 68.868 0.222 0.000 0.946 148 T HN 0.823 nan 8.240 nan 0.000 0.453 149 S N 3.158 118.871 115.700 0.022 0.000 2.383 149 S HA -0.054 4.421 4.470 0.008 0.000 0.227 149 S C 0.739 175.550 174.600 0.351 0.000 1.026 149 S CA 0.446 58.761 58.200 0.192 0.000 0.981 149 S CB -0.246 63.063 63.200 0.181 0.000 0.818 149 S HN 0.642 nan 8.310 nan 0.000 0.472 150 N N 1.284 120.126 118.700 0.237 0.000 2.410 150 N HA 0.292 5.037 4.740 0.008 0.000 0.287 150 N C -2.029 173.628 175.510 0.246 0.000 1.044 150 N CA -0.499 52.700 53.050 0.247 0.000 0.881 150 N CB 1.046 39.657 38.487 0.206 0.000 1.405 150 N HN 0.095 nan 8.380 nan 0.000 0.490 151 N N 2.735 121.602 118.700 0.278 0.000 2.602 151 N HA 0.078 4.823 4.740 0.008 0.000 0.238 151 N C 0.339 176.045 175.510 0.327 0.000 1.084 151 N CA 0.015 53.249 53.050 0.306 0.000 0.952 151 N CB 1.016 39.661 38.487 0.262 0.000 1.244 151 N HN 0.611 nan 8.380 nan 0.000 0.512 152 T N 0.848 115.619 114.554 0.361 0.000 2.778 152 T HA -0.091 4.264 4.350 0.008 0.000 0.269 152 T C 1.890 176.734 174.700 0.240 0.000 1.050 152 T CA 1.042 63.337 62.100 0.326 0.000 1.137 152 T CB 0.171 69.256 68.868 0.361 0.000 0.860 152 T HN 0.448 nan 8.240 nan 0.000 0.468 153 I N -1.193 119.480 120.570 0.172 0.000 2.852 153 I HA 0.043 4.218 4.170 0.008 0.000 0.264 153 I C 1.549 177.475 176.117 -0.317 0.000 1.179 153 I CA 0.904 62.114 61.300 -0.151 0.000 1.480 153 I CB 0.010 37.724 38.000 -0.477 0.000 1.111 153 I HN 0.193 nan 8.210 nan 0.000 0.441 154 Y N 0.343 120.671 120.300 0.046 0.000 2.458 154 Y HA 0.289 4.844 4.550 0.008 0.000 0.254 154 Y C 1.791 177.795 175.900 0.173 0.000 1.120 154 Y CA 0.398 58.517 58.100 0.032 0.000 1.282 154 Y CB 0.565 39.094 38.460 0.115 0.000 1.109 154 Y HN 0.178 nan 8.280 nan 0.000 0.526 155 G N 1.453 110.428 108.800 0.291 0.000 2.160 155 G HA2 -0.267 3.698 3.960 0.008 0.000 0.244 155 G HA3 -0.267 3.698 3.960 0.008 0.000 0.244 155 G C 0.126 175.216 174.900 0.316 0.000 1.022 155 G CA 0.445 45.721 45.100 0.295 0.000 0.741 155 G HN 0.423 nan 8.290 nan 0.000 0.508 156 T N -3.257 111.477 114.554 0.299 0.000 2.942 156 T HA 0.789 5.144 4.350 0.008 0.000 0.289 156 T C -0.632 174.199 174.700 0.218 0.000 1.044 156 T CA -0.052 62.187 62.100 0.231 0.000 1.023 156 T CB 2.822 71.814 68.868 0.207 0.000 1.123 156 T HN 0.869 nan 8.240 nan 0.000 0.512 157 Q N 0.546 120.447 119.800 0.169 0.000 2.386 157 Q HA 0.340 4.685 4.340 0.008 0.000 0.274 157 Q C -1.845 174.252 176.000 0.163 0.000 1.011 157 Q CA -0.833 55.098 55.803 0.214 0.000 0.867 157 Q CB 1.770 30.628 28.738 0.199 0.000 1.409 157 Q HN 0.758 nan 8.270 nan 0.000 0.395 158 Y N 2.693 123.036 120.300 0.073 0.000 2.632 158 Y HA -0.073 4.481 4.550 0.008 0.000 0.329 158 Y C 1.371 177.169 175.900 -0.170 0.000 1.174 158 Y CA 0.531 58.606 58.100 -0.041 0.000 1.469 158 Y CB 0.750 39.115 38.460 -0.158 0.000 1.242 158 Y HN 0.620 nan 8.280 nan 0.000 0.540 159 Q N 2.252 122.023 119.800 -0.048 0.000 2.187 159 Q HA -0.037 4.308 4.340 0.008 0.000 0.199 159 Q C -0.141 175.781 176.000 -0.129 0.000 0.957 159 Q CA 0.972 56.730 55.803 -0.075 0.000 0.857 159 Q CB -0.149 28.541 28.738 -0.081 0.000 0.929 159 Q HN 0.841 nan 8.270 nan 0.000 0.453 160 N N -1.696 116.907 118.700 -0.163 0.000 3.039 160 N HA 0.476 5.220 4.740 0.008 0.000 0.257 160 N C -1.329 174.057 175.510 -0.207 0.000 1.497 160 N CA -0.680 52.257 53.050 -0.188 0.000 0.861 160 N CB 0.306 38.825 38.487 0.054 0.000 1.479 160 N HN -0.163 nan 8.380 nan 0.000 0.547 161 F N -0.838 119.282 119.950 0.284 0.000 2.538 161 F HA 0.651 5.183 4.527 0.008 0.000 0.325 161 F C -2.062 173.623 175.800 -0.192 0.000 1.066 161 F CA -1.902 56.134 58.000 0.060 0.000 0.946 161 F CB 2.072 41.033 39.000 -0.066 0.000 1.199 161 F HN 0.258 nan 8.300 nan 0.000 0.473 162 P HA 0.051 nan 4.420 nan 0.000 0.275 162 P C -0.855 176.334 177.300 -0.185 0.000 1.228 162 P CA -0.238 62.537 63.100 -0.542 0.000 0.786 162 P CB 0.753 32.008 31.700 -0.743 0.000 0.927 163 E N 2.476 122.624 120.200 -0.087 0.000 1.996 163 E HA 0.241 4.596 4.350 0.008 0.000 0.280 163 E C -0.322 176.266 176.600 -0.019 0.000 1.092 163 E CA -0.239 56.132 56.400 -0.048 0.000 0.862 163 E CB 0.211 29.905 29.700 -0.008 0.000 1.066 163 E HN 0.293 nan 8.360 nan 0.000 0.396 164 I N 3.338 123.898 120.570 -0.016 0.000 2.362 164 I HA 0.209 4.384 4.170 0.008 0.000 0.289 164 I C 0.711 176.869 176.117 0.069 0.000 0.994 164 I CA -0.440 60.906 61.300 0.075 0.000 1.158 164 I CB 1.218 39.267 38.000 0.083 0.000 1.315 164 I HN 0.275 nan 8.210 nan 0.000 0.451 165 N N 3.994 122.774 118.700 0.134 0.000 2.143 165 N HA -0.024 4.721 4.740 0.008 0.000 0.222 165 N C 1.256 176.829 175.510 0.104 0.000 1.264 165 N CA -0.007 53.090 53.050 0.077 0.000 0.897 165 N CB 0.370 38.888 38.487 0.051 0.000 1.092 165 N HN 0.633 nan 8.380 nan 0.000 0.516 166 H N 0.111 119.181 119.070 0.001 0.000 2.551 166 H HA 0.541 5.102 4.556 0.008 0.000 0.266 166 H C 0.044 175.372 175.328 0.001 0.000 0.964 166 H CA 0.151 56.199 56.048 0.001 0.000 1.180 166 H CB 0.476 30.240 29.762 0.003 0.000 1.408 166 H HN 0.066 nan 8.280 nan 0.000 0.563 167 A N 1.133 123.638 122.820 -0.524 0.000 2.590 167 A HA 0.440 4.764 4.320 0.008 0.000 0.294 167 A C -3.001 174.448 177.584 -0.226 0.000 1.046 167 A CA -1.303 50.458 52.037 -0.460 0.000 0.684 167 A CB 1.079 19.632 19.000 -0.746 0.000 1.279 167 A HN 0.068 nan 8.150 nan 0.000 0.415 168 P HA 0.314 nan 4.420 nan 0.000 0.268 168 P C -0.544 176.758 177.300 0.002 0.000 1.204 168 P CA -0.008 63.073 63.100 -0.032 0.000 0.768 168 P CB 0.603 32.303 31.700 0.000 0.000 0.842 169 L N 5.315 126.533 121.223 -0.009 0.000 2.319 169 L HA 0.294 4.638 4.340 0.008 0.000 0.280 169 L C -0.456 176.467 176.870 0.089 0.000 1.099 169 L CA 0.094 54.938 54.840 0.007 0.000 0.828 169 L CB -0.222 41.758 42.059 -0.131 0.000 1.150 169 L HN 0.190 nan 8.230 nan 0.000 0.442 170 I N 5.156 125.749 120.570 0.037 0.000 2.509 170 I HA 0.676 4.851 4.170 0.008 0.000 0.293 170 I C -0.192 175.779 176.117 -0.243 0.000 1.020 170 I CA -0.805 60.472 61.300 -0.038 0.000 1.088 170 I CB 1.210 39.172 38.000 -0.062 0.000 1.267 170 I HN 0.735 nan 8.210 nan 0.000 0.430 171 A N 3.931 126.548 122.820 -0.339 0.000 2.381 171 A HA 0.497 4.822 4.320 0.008 0.000 0.299 171 A C -0.850 176.269 177.584 -0.775 0.000 1.049 171 A CA -0.589 51.108 52.037 -0.566 0.000 0.715 171 A CB 1.145 19.779 19.000 -0.609 0.000 1.222 171 A HN 0.642 nan 8.150 nan 0.000 0.428 172 D N 3.244 123.142 120.400 -0.835 0.000 2.402 172 D HA 0.266 4.911 4.640 0.008 0.000 0.235 172 D C 0.372 176.370 176.300 -0.503 0.000 1.226 172 D CA 0.176 53.618 54.000 -0.931 0.000 0.918 172 D CB 0.221 40.816 40.800 -0.341 0.000 1.043 172 D HN 0.454 nan 8.370 nan 0.000 0.506 173 M N 2.325 121.621 119.600 -0.506 0.000 2.655 173 M HA 0.052 4.537 4.480 0.008 0.000 0.311 173 M C 1.584 177.742 176.300 -0.237 0.000 1.229 173 M CA -0.342 54.775 55.300 -0.306 0.000 0.972 173 M CB 0.401 32.798 32.600 -0.338 0.000 1.366 173 M HN 0.165 nan 8.290 nan 0.000 0.500 174 S N 1.276 116.818 115.700 -0.264 0.000 2.380 174 S HA -0.150 4.325 4.470 0.008 0.000 0.229 174 S C 1.769 176.231 174.600 -0.229 0.000 1.043 174 S CA 2.237 60.289 58.200 -0.247 0.000 1.038 174 S CB -0.151 62.865 63.200 -0.308 0.000 0.872 174 S HN 0.688 nan 8.310 nan 0.000 0.456 175 S N 0.577 116.187 115.700 -0.151 0.000 2.572 175 S HA 0.172 4.647 4.470 0.008 0.000 0.228 175 S C 0.324 174.943 174.600 0.031 0.000 0.963 175 S CA 0.200 58.342 58.200 -0.096 0.000 0.939 175 S CB 0.140 63.398 63.200 0.098 0.000 0.804 175 S HN 0.627 nan 8.310 nan 0.000 0.480 176 D N -0.282 120.117 120.400 -0.002 0.000 2.523 176 D HA 0.165 4.810 4.640 0.008 0.000 0.269 176 D C -0.040 176.269 176.300 0.015 0.000 1.374 176 D CA -0.581 53.459 54.000 0.066 0.000 0.820 176 D CB -0.794 40.085 40.800 0.132 0.000 1.211 176 D HN 0.334 nan 8.370 nan 0.000 0.502 177 I N 1.839 122.372 120.570 -0.061 0.000 2.752 177 I HA 0.123 4.297 4.170 0.008 0.000 0.289 177 I C 0.824 176.919 176.117 -0.037 0.000 1.197 177 I CA -0.120 61.131 61.300 -0.082 0.000 1.432 177 I CB 0.309 38.232 38.000 -0.129 0.000 1.359 177 I HN 0.161 nan 8.210 nan 0.000 0.571 178 L N 5.617 126.825 121.223 -0.026 0.000 3.717 178 L HA -0.242 4.102 4.340 0.008 0.000 0.414 178 L C 1.199 178.091 176.870 0.037 0.000 1.228 178 L CA 1.642 56.483 54.840 0.000 0.000 0.918 178 L CB -2.212 39.844 42.059 -0.006 0.000 1.865 178 L HN 0.912 nan 8.230 nan 0.000 0.922 179 S N -1.348 114.386 115.700 0.056 0.000 2.540 179 S HA 0.396 4.871 4.470 0.008 0.000 0.218 179 S C 0.657 175.305 174.600 0.081 0.000 0.977 179 S CA 0.163 58.415 58.200 0.088 0.000 0.918 179 S CB 0.223 63.495 63.200 0.120 0.000 0.806 179 S HN 0.803 nan 8.310 nan 0.000 0.496 180 R N -1.092 119.449 120.500 0.069 0.000 2.728 180 R HA 0.533 4.878 4.340 0.008 0.000 0.274 180 R C -3.723 172.612 176.300 0.059 0.000 1.032 180 R CA -1.783 54.358 56.100 0.068 0.000 0.866 180 R CB -0.571 29.783 30.300 0.090 0.000 1.263 180 R HN -0.089 nan 8.270 nan 0.000 0.475 181 P HA 0.171 nan 4.420 nan 0.000 0.269 181 P C -1.156 176.193 177.300 0.082 0.000 1.215 181 P CA -0.424 62.705 63.100 0.048 0.000 0.780 181 P CB 0.463 32.188 31.700 0.042 0.000 0.898 182 L N 1.888 123.148 121.223 0.063 0.000 2.388 182 L HA 0.438 4.782 4.340 0.008 0.000 0.264 182 L C -0.567 176.346 176.870 0.072 0.000 0.998 182 L CA -0.596 54.300 54.840 0.093 0.000 0.817 182 L CB 2.118 44.183 42.059 0.010 0.000 1.338 182 L HN 0.155 nan 8.230 nan 0.000 0.414 183 K N 2.942 123.417 120.400 0.126 0.000 2.296 183 K HA 0.311 4.636 4.320 0.008 0.000 0.257 183 K C 0.579 177.221 176.600 0.071 0.000 1.088 183 K CA -0.297 56.032 56.287 0.069 0.000 0.980 183 K CB 1.239 33.780 32.500 0.068 0.000 1.430 183 K HN 0.489 nan 8.250 nan 0.000 0.441 184 V N 2.065 121.957 119.914 -0.036 0.000 2.626 184 V HA -0.228 3.897 4.120 0.008 0.000 0.252 184 V C 1.590 177.615 176.094 -0.114 0.000 1.067 184 V CA 1.363 63.594 62.300 -0.115 0.000 1.081 184 V CB -0.351 31.218 31.823 -0.423 0.000 0.686 184 V HN 0.711 nan 8.190 nan 0.000 0.468 185 N N 0.216 118.863 118.700 -0.089 0.000 2.443 185 N HA -0.167 4.578 4.740 0.008 0.000 0.184 185 N C 1.784 177.298 175.510 0.005 0.000 1.037 185 N CA 0.925 54.003 53.050 0.047 0.000 0.896 185 N CB -0.171 38.344 38.487 0.046 0.000 0.959 185 N HN 0.618 nan 8.380 nan 0.000 0.442 186 Q N -0.985 118.726 119.800 -0.149 0.000 2.436 186 Q HA 0.015 4.360 4.340 0.008 0.000 0.209 186 Q C -0.311 175.317 176.000 -0.619 0.000 0.965 186 Q CA 0.649 56.186 55.803 -0.443 0.000 0.910 186 Q CB 0.167 28.457 28.738 -0.746 0.000 0.980 186 Q HN 0.263 nan 8.270 nan 0.000 0.491 187 F N -2.059 117.862 119.950 -0.049 0.000 2.538 187 F HA 0.410 4.942 4.527 0.008 0.000 0.325 187 F C 1.182 177.025 175.800 0.072 0.000 1.066 187 F CA -0.884 57.082 58.000 -0.057 0.000 0.946 187 F CB 1.398 40.306 39.000 -0.154 0.000 1.199 187 F HN -0.212 nan 8.300 nan 0.000 0.473 188 G N 1.094 110.007 108.800 0.188 0.000 2.545 188 G HA2 0.150 4.114 3.960 0.008 0.000 0.212 188 G HA3 0.150 4.114 3.960 0.008 0.000 0.212 188 G C 0.071 175.024 174.900 0.089 0.000 1.144 188 G CA 0.298 45.457 45.100 0.098 0.000 0.813 188 G HN 0.434 nan 8.290 nan 0.000 0.531 189 M N 0.272 119.924 119.600 0.087 0.000 2.413 189 M HA 0.531 5.016 4.480 0.008 0.000 0.287 189 M C -2.210 174.054 176.300 -0.060 0.000 1.186 189 M CA -0.561 54.742 55.300 0.005 0.000 0.927 189 M CB 2.543 35.086 32.600 -0.095 0.000 1.715 189 M HN -0.097 nan 8.290 nan 0.000 0.478 190 I N 4.501 124.998 120.570 -0.122 0.000 2.545 190 I HA 0.519 4.694 4.170 0.008 0.000 0.292 190 I C -1.453 174.615 176.117 -0.081 0.000 1.040 190 I CA -0.661 60.471 61.300 -0.279 0.000 1.068 190 I CB 2.226 39.944 38.000 -0.469 0.000 1.251 190 I HN 0.670 nan 8.210 nan 0.000 0.424 191 Y N 4.047 124.233 120.300 -0.191 0.000 2.581 191 Y HA 0.955 5.510 4.550 0.008 0.000 0.345 191 Y C -0.982 174.841 175.900 -0.128 0.000 1.036 191 Y CA -1.384 56.643 58.100 -0.123 0.000 1.042 191 Y CB 1.834 40.256 38.460 -0.063 0.000 1.289 191 Y HN 0.601 nan 8.280 nan 0.000 0.471 192 A N 1.267 124.105 122.820 0.030 0.000 2.512 192 A HA 0.622 4.947 4.320 0.008 0.000 0.294 192 A C -0.308 177.244 177.584 -0.054 0.000 1.054 192 A CA -0.338 51.648 52.037 -0.085 0.000 0.756 192 A CB 0.519 19.432 19.000 -0.146 0.000 1.293 192 A HN 1.621 nan 8.150 nan 0.000 0.395 193 G N 0.599 109.339 108.800 -0.100 0.000 2.491 193 G HA2 0.528 4.493 3.960 0.008 0.000 0.238 193 G HA3 0.528 4.493 3.960 0.008 0.000 0.238 193 G C 1.083 175.908 174.900 -0.126 0.000 1.277 193 G CA 0.341 45.374 45.100 -0.112 0.000 0.851 193 G HN 1.891 nan 8.290 nan 0.000 0.573 194 A N 1.574 124.328 122.820 -0.110 0.000 2.066 194 A HA -0.049 4.276 4.320 0.008 0.000 0.218 194 A C 2.195 179.689 177.584 -0.150 0.000 1.157 194 A CA 1.476 53.438 52.037 -0.125 0.000 0.670 194 A CB -0.165 18.758 19.000 -0.128 0.000 0.804 194 A HN 0.745 nan 8.150 nan 0.000 0.453 195 Q N -0.104 119.609 119.800 -0.145 0.000 2.491 195 Q HA -0.018 4.327 4.340 0.008 0.000 0.214 195 Q C 0.733 176.618 176.000 -0.192 0.000 0.970 195 Q CA 1.140 56.864 55.803 -0.132 0.000 0.960 195 Q CB -0.144 28.540 28.738 -0.089 0.000 0.996 195 Q HN 0.687 nan 8.270 nan 0.000 0.524 196 K N -0.395 119.818 120.400 -0.312 0.000 2.362 196 K HA 0.155 4.479 4.320 0.008 0.000 0.203 196 K C 1.066 177.375 176.600 -0.486 0.000 1.198 196 K CA 0.416 56.324 56.287 -0.632 0.000 0.908 196 K CB 0.492 32.377 32.500 -1.026 0.000 1.236 196 K HN 0.013 nan 8.250 nan 0.000 0.487 197 N N -0.135 118.382 118.700 -0.305 0.000 2.181 197 N HA 0.240 4.984 4.740 0.008 0.000 0.207 197 N C 0.721 176.190 175.510 -0.069 0.000 1.182 197 N CA 0.272 53.248 53.050 -0.124 0.000 0.893 197 N CB 0.996 39.432 38.487 -0.085 0.000 1.032 197 N HN 0.006 nan 8.380 nan 0.000 0.513 198 L N -1.670 119.488 121.223 -0.109 0.000 2.878 198 L HA 0.512 4.857 4.340 0.008 0.000 0.253 198 L C 0.743 177.542 176.870 -0.119 0.000 1.135 198 L CA -0.060 54.726 54.840 -0.089 0.000 0.943 198 L CB 0.927 42.930 42.059 -0.093 0.000 1.307 198 L HN 0.059 nan 8.230 nan 0.000 0.545 199 G N 0.010 108.731 108.800 -0.132 0.000 2.333 199 G HA2 0.197 4.161 3.960 0.008 0.000 0.288 199 G HA3 0.197 4.161 3.960 0.008 0.000 0.288 199 G C -3.232 171.596 174.900 -0.119 0.000 1.286 199 G CA -0.555 44.456 45.100 -0.148 0.000 0.865 199 G HN -0.307 nan 8.290 nan 0.000 0.506 200 P HA 0.491 nan 4.420 nan 0.000 0.281 200 P C 0.106 177.374 177.300 -0.053 0.000 1.281 200 P CA -0.265 62.803 63.100 -0.053 0.000 0.811 200 P CB 1.702 33.401 31.700 -0.002 0.000 1.154 201 S N -1.423 114.259 115.700 -0.031 0.000 2.584 201 S HA 0.452 4.927 4.470 0.008 0.000 0.270 201 S C 1.208 175.794 174.600 -0.023 0.000 1.346 201 S CA 1.075 59.254 58.200 -0.035 0.000 1.018 201 S CB -0.979 62.209 63.200 -0.020 0.000 0.899 201 S HN 0.877 nan 8.310 nan 0.000 0.542 202 G N 1.067 109.847 108.800 -0.032 0.000 2.380 202 G HA2 -0.131 3.834 3.960 0.008 0.000 0.197 202 G HA3 -0.131 3.834 3.960 0.008 0.000 0.197 202 G C -0.110 174.771 174.900 -0.031 0.000 1.001 202 G CA 0.039 45.126 45.100 -0.021 0.000 0.668 202 G HN 1.248 nan 8.290 nan 0.000 0.483 203 V N 1.496 121.379 119.914 -0.052 0.000 2.735 203 V HA 0.842 4.967 4.120 0.008 0.000 0.310 203 V C -0.647 175.421 176.094 -0.044 0.000 1.061 203 V CA 0.265 62.534 62.300 -0.051 0.000 0.913 203 V CB 2.268 34.024 31.823 -0.111 0.000 1.005 203 V HN 0.350 nan 8.190 nan 0.000 0.428 204 T N 5.213 119.767 114.554 -0.001 0.000 2.792 204 T HA 0.534 4.889 4.350 0.008 0.000 0.280 204 T C -0.628 174.131 174.700 0.098 0.000 0.990 204 T CA -0.292 61.817 62.100 0.016 0.000 0.960 204 T CB 1.487 70.349 68.868 -0.011 0.000 0.939 204 T HN 0.504 nan 8.240 nan 0.000 0.439 205 V N 4.162 124.134 119.914 0.098 0.000 2.432 205 V HA 0.449 4.574 4.120 0.008 0.000 0.275 205 V C -0.170 175.977 176.094 0.088 0.000 1.043 205 V CA -0.491 61.904 62.300 0.158 0.000 0.925 205 V CB 1.445 33.349 31.823 0.135 0.000 0.985 205 V HN 0.696 nan 8.190 nan 0.000 0.466 206 V N 6.844 126.792 119.914 0.056 0.000 2.443 206 V HA 0.495 4.620 4.120 0.008 0.000 0.293 206 V C -0.337 175.739 176.094 -0.030 0.000 1.021 206 V CA -0.383 61.934 62.300 0.030 0.000 0.848 206 V CB 1.700 33.550 31.823 0.045 0.000 0.998 206 V HN 0.679 nan 8.190 nan 0.000 0.424 207 I N 5.274 125.822 120.570 -0.036 0.000 2.330 207 I HA 0.578 4.753 4.170 0.008 0.000 0.289 207 I C -0.500 175.637 176.117 0.032 0.000 1.001 207 I CA -0.640 60.648 61.300 -0.021 0.000 1.193 207 I CB 1.825 39.787 38.000 -0.063 0.000 1.345 207 I HN 0.397 nan 8.210 nan 0.000 0.461 208 V N 6.857 126.801 119.914 0.050 0.000 2.709 208 V HA 0.372 4.497 4.120 0.008 0.000 0.308 208 V C -0.320 175.716 176.094 -0.096 0.000 1.062 208 V CA -0.868 61.409 62.300 -0.038 0.000 0.901 208 V CB 2.101 33.809 31.823 -0.192 0.000 1.003 208 V HN 0.745 nan 8.190 nan 0.000 0.425 209 K N 5.617 125.858 120.400 -0.266 0.000 2.402 209 K HA 0.189 4.514 4.320 0.008 0.000 0.285 209 K C 1.171 177.564 176.600 -0.344 0.000 1.054 209 K CA 0.269 56.167 56.287 -0.648 0.000 1.001 209 K CB 0.603 32.758 32.500 -0.576 0.000 0.946 209 K HN 0.722 nan 8.250 nan 0.000 0.473 210 K N 2.499 122.721 120.400 -0.297 0.000 2.020 210 K HA -0.194 4.131 4.320 0.008 0.000 0.212 210 K C 1.129 177.653 176.600 -0.127 0.000 1.050 210 K CA 2.238 58.430 56.287 -0.159 0.000 0.929 210 K CB -0.043 32.386 32.500 -0.118 0.000 0.714 210 K HN 0.845 nan 8.250 nan 0.000 0.443 211 D N 0.640 120.958 120.400 -0.137 0.000 2.348 211 D HA -0.149 4.496 4.640 0.008 0.000 0.216 211 D C 1.865 178.114 176.300 -0.084 0.000 0.970 211 D CA 0.532 54.477 54.000 -0.093 0.000 0.889 211 D CB -0.230 40.518 40.800 -0.086 0.000 0.912 211 D HN 0.093 nan 8.370 nan 0.000 0.524 212 L N -1.174 119.983 121.223 -0.110 0.000 2.044 212 L HA 0.157 4.502 4.340 0.008 0.000 0.205 212 L C 0.517 177.350 176.870 -0.062 0.000 1.075 212 L CA 1.053 55.840 54.840 -0.088 0.000 0.747 212 L CB 0.042 42.032 42.059 -0.116 0.000 0.903 212 L HN 0.151 nan 8.230 nan 0.000 0.435 218 E N 2.702 122.897 120.200 -0.007 0.000 2.558 218 E HA 0.333 4.688 4.350 0.008 0.000 0.255 218 E C 0.740 177.335 176.600 -0.008 0.000 0.968 218 E CA 0.932 57.327 56.400 -0.009 0.000 0.939 218 E CB 0.478 30.175 29.700 -0.004 0.000 0.921 218 E HN 1.260 nan 8.360 nan 0.000 0.477 219 Q N -1.040 118.752 119.800 -0.013 0.000 2.360 219 Q HA -0.147 4.197 4.340 0.008 0.000 0.192 219 Q C -0.213 175.777 176.000 -0.016 0.000 0.615 219 Q CA 0.814 56.610 55.803 -0.012 0.000 1.355 219 Q CB -1.671 27.065 28.738 -0.004 0.000 1.324 219 Q HN 0.615 nan 8.270 nan 0.000 0.885 220 V N 1.820 121.719 119.914 -0.025 0.000 2.509 220 V HA 0.312 4.436 4.120 0.008 0.000 0.284 220 V C -1.901 174.163 176.094 -0.051 0.000 1.047 220 V CA -1.285 60.994 62.300 -0.035 0.000 0.952 220 V CB 1.168 32.966 31.823 -0.042 0.000 0.988 220 V HN -0.011 nan 8.190 nan 0.000 0.469 221 P HA 0.020 nan 4.420 nan 0.000 0.264 221 P C 1.115 178.361 177.300 -0.089 0.000 1.179 221 P CA 0.416 63.486 63.100 -0.051 0.000 0.763 221 P CB 0.359 32.038 31.700 -0.036 0.000 0.806 222 T N 1.935 116.427 114.554 -0.104 0.000 2.653 222 T HA -0.199 4.155 4.350 0.008 0.000 0.268 222 T C 1.677 176.208 174.700 -0.282 0.000 1.035 222 T CA 1.407 63.383 62.100 -0.207 0.000 1.154 222 T CB -0.405 68.347 68.868 -0.194 0.000 0.862 222 T HN 0.383 nan 8.240 nan 0.000 0.441 223 M N 0.363 119.877 119.600 -0.144 0.000 2.476 223 M HA 0.162 4.646 4.480 0.008 0.000 0.262 223 M C 1.600 177.919 176.300 0.032 0.000 1.079 223 M CA 1.008 56.279 55.300 -0.049 0.000 1.104 223 M CB -0.843 31.802 32.600 0.075 0.000 1.409 223 M HN 0.273 nan 8.290 nan 0.000 0.467 224 L N -0.967 120.211 121.223 -0.074 0.000 2.640 224 L HA 0.117 4.461 4.340 0.008 0.000 0.230 224 L C 0.369 177.109 176.870 -0.216 0.000 1.123 224 L CA -0.109 54.657 54.840 -0.124 0.000 0.900 224 L CB 0.091 42.089 42.059 -0.102 0.000 1.146 224 L HN 0.188 nan 8.230 nan 0.000 0.484 225 Q N -0.854 118.829 119.800 -0.194 0.000 2.279 225 Q HA 0.120 4.464 4.340 0.008 0.000 0.256 225 Q C 0.127 176.041 176.000 -0.143 0.000 0.937 225 Q CA -0.281 55.410 55.803 -0.185 0.000 0.933 225 Q CB 1.046 29.691 28.738 -0.155 0.000 1.189 225 Q HN 0.184 nan 8.270 nan 0.000 0.417 226 Y N 1.154 121.471 120.300 0.028 0.000 2.274 226 Y HA -0.285 4.270 4.550 0.008 0.000 0.290 226 Y C 2.214 178.126 175.900 0.020 0.000 1.145 226 Y CA 1.109 59.247 58.100 0.063 0.000 1.203 226 Y CB 0.014 38.483 38.460 0.015 0.000 0.984 226 Y HN 0.802 nan 8.280 nan 0.000 0.533 227 A N -0.421 122.458 122.820 0.098 0.000 1.972 227 A HA -0.193 4.132 4.320 0.008 0.000 0.219 227 A C 2.235 179.778 177.584 -0.069 0.000 1.169 227 A CA 2.086 54.133 52.037 0.017 0.000 0.635 227 A CB -1.116 17.878 19.000 -0.010 0.000 0.810 227 A HN 0.402 nan 8.150 nan 0.000 0.446 228 T N -0.588 113.843 114.554 -0.204 0.000 2.684 228 T HA -0.155 4.200 4.350 0.008 0.000 0.267 228 T C 1.778 176.284 174.700 -0.324 0.000 1.036 228 T CA 1.698 63.545 62.100 -0.422 0.000 1.148 228 T CB -0.447 67.931 68.868 -0.817 0.000 0.863 228 T HN 0.669 nan 8.240 nan 0.000 0.436 229 H N 0.051 119.102 119.070 -0.032 0.000 2.448 229 H HA 0.216 4.777 4.556 0.008 0.000 0.292 229 H C 2.381 177.744 175.328 0.058 0.000 1.035 229 H CA 0.681 56.758 56.048 0.048 0.000 1.349 229 H CB -0.219 29.582 29.762 0.066 0.000 1.425 229 H HN 0.338 nan 8.280 nan 0.000 0.539 230 I N 1.162 121.818 120.570 0.144 0.000 2.179 230 I HA -0.272 3.903 4.170 0.008 0.000 0.242 230 I C 2.658 178.809 176.117 0.057 0.000 1.088 230 I CA 1.441 62.791 61.300 0.083 0.000 1.357 230 I CB -0.114 37.921 38.000 0.057 0.000 1.051 230 I HN 0.113 nan 8.210 nan 0.000 0.409 231 K N 0.888 121.307 120.400 0.033 0.000 2.147 231 K HA -0.098 4.227 4.320 0.008 0.000 0.205 231 K C 1.594 178.227 176.600 0.055 0.000 1.049 231 K CA 1.804 58.106 56.287 0.026 0.000 0.936 231 K CB -0.001 32.497 32.500 -0.002 0.000 0.722 231 K HN 0.140 nan 8.250 nan 0.000 0.446 232 S N 0.783 116.533 115.700 0.084 0.000 2.577 232 S HA 0.029 4.504 4.470 0.008 0.000 0.219 232 S C -0.445 174.243 174.600 0.146 0.000 0.962 232 S CA 0.252 58.529 58.200 0.129 0.000 0.921 232 S CB 0.054 63.379 63.200 0.207 0.000 0.789 232 S HN 0.515 nan 8.310 nan 0.000 0.497 233 D N 1.798 122.280 120.400 0.137 0.000 2.708 233 D HA -0.188 4.456 4.640 0.008 0.000 0.236 233 D C -0.042 176.424 176.300 0.277 0.000 1.146 233 D CA 0.812 54.908 54.000 0.159 0.000 0.662 233 D CB -2.027 38.858 40.800 0.141 0.000 1.059 233 D HN 0.295 nan 8.370 nan 0.000 0.428 234 S N -2.072 113.800 115.700 0.286 0.000 3.587 234 S HA -0.253 4.222 4.470 0.008 0.000 0.337 234 S C 0.926 175.745 174.600 0.364 0.000 1.119 234 S CA 0.901 59.323 58.200 0.370 0.000 0.976 234 S CB -1.451 61.957 63.200 0.346 0.000 0.922 234 S HN 0.603 nan 8.310 nan 0.000 0.503 235 L N -0.777 120.605 121.223 0.266 0.000 3.267 235 L HA 0.309 4.654 4.340 0.008 0.000 0.289 235 L C 1.401 178.394 176.870 0.206 0.000 1.260 235 L CA -0.252 54.700 54.840 0.187 0.000 1.034 235 L CB -0.030 42.075 42.059 0.077 0.000 1.413 235 L HN 0.394 nan 8.230 nan 0.000 0.594 236 Y N 2.074 122.456 120.300 0.136 0.000 2.145 236 Y HA -0.142 4.413 4.550 0.008 0.000 0.286 236 Y C 1.459 177.408 175.900 0.081 0.000 1.145 236 Y CA 1.461 59.603 58.100 0.071 0.000 1.148 236 Y CB 0.269 38.718 38.460 -0.019 0.000 0.981 236 Y HN 0.473 nan 8.280 nan 0.000 0.507 237 N N -1.255 117.452 118.700 0.013 0.000 3.002 237 N HA 0.141 4.886 4.740 0.008 0.000 0.331 237 N C -1.007 174.426 175.510 -0.129 0.000 1.384 237 N CA -0.239 52.742 53.050 -0.115 0.000 0.780 237 N CB 0.434 38.892 38.487 -0.049 0.000 1.492 237 N HN -0.058 nan 8.380 nan 0.000 0.608 238 T N 2.406 116.770 114.554 -0.317 0.000 2.799 238 T HA 0.257 4.611 4.350 0.008 0.000 0.296 238 T C -2.045 172.497 174.700 -0.264 0.000 0.947 238 T CA -0.450 61.273 62.100 -0.627 0.000 1.141 238 T CB 0.453 68.964 68.868 -0.595 0.000 0.891 238 T HN 0.469 nan 8.240 nan 0.000 0.533 239 P HA 0.302 nan 4.420 nan 0.000 0.277 239 P C -2.767 174.495 177.300 -0.062 0.000 1.271 239 P CA -2.100 61.001 63.100 0.001 0.000 0.795 239 P CB -0.104 31.715 31.700 0.198 0.000 1.101 240 P HA 0.044 nan 4.420 nan 0.000 0.260 240 P C 1.068 178.373 177.300 0.007 0.000 1.651 240 P CA 0.089 63.183 63.100 -0.009 0.000 1.139 240 P CB -0.613 31.090 31.700 0.004 0.000 1.756 241 T N -0.653 113.859 114.554 -0.069 0.000 2.821 241 T HA -0.195 4.160 4.350 0.008 0.000 0.267 241 T C 1.430 176.195 174.700 0.109 0.000 1.046 241 T CA 0.760 62.807 62.100 -0.088 0.000 1.139 241 T CB -1.019 67.593 68.868 -0.427 0.000 0.871 241 T HN 0.123 nan 8.240 nan 0.000 0.454 242 F N 2.143 122.074 119.950 -0.031 0.000 2.206 242 F HA 0.103 4.635 4.527 0.007 0.000 0.298 242 F C 2.494 178.339 175.800 0.074 0.000 1.090 242 F CA 0.845 58.859 58.000 0.024 0.000 1.323 242 F CB -0.383 38.602 39.000 -0.025 0.000 1.028 242 F HN 0.108 nan 8.300 nan 0.000 0.492 243 S N 0.638 116.359 115.700 0.036 0.000 2.383 243 S HA -0.121 4.354 4.470 0.008 0.000 0.227 243 S C 2.093 176.569 174.600 -0.208 0.000 1.026 243 S CA 1.472 59.616 58.200 -0.093 0.000 0.981 243 S CB -0.394 62.784 63.200 -0.036 0.000 0.818 243 S HN 0.386 nan 8.310 nan 0.000 0.472 244 I N 0.149 120.628 120.570 -0.151 0.000 2.353 244 I HA -0.148 4.027 4.170 0.008 0.000 0.248 244 I C 2.217 178.205 176.117 -0.214 0.000 1.119 244 I CA 1.051 62.191 61.300 -0.267 0.000 1.417 244 I CB -0.348 37.562 38.000 -0.150 0.000 1.078 244 I HN 0.294 nan 8.210 nan 0.000 0.421 245 Y N 1.335 121.494 120.300 -0.235 0.000 2.128 245 Y HA -0.302 4.252 4.550 0.008 0.000 0.284 245 Y C 2.532 178.214 175.900 -0.364 0.000 1.154 245 Y CA 1.783 59.708 58.100 -0.291 0.000 1.149 245 Y CB -0.110 38.136 38.460 -0.356 0.000 0.976 245 Y HN 0.006 nan 8.280 nan 0.000 0.505 246 M N -0.500 118.730 119.600 -0.617 0.000 2.229 246 M HA -0.108 4.377 4.480 0.008 0.000 0.264 246 M C 2.231 178.274 176.300 -0.427 0.000 1.063 246 M CA 1.123 56.051 55.300 -0.620 0.000 1.114 246 M CB -1.266 31.036 32.600 -0.497 0.000 1.387 246 M HN 0.530 nan 8.290 nan 0.000 0.420 247 L N 0.579 121.585 121.223 -0.361 0.000 2.017 247 L HA -0.173 4.172 4.340 0.008 0.000 0.208 247 L C 2.619 179.336 176.870 -0.254 0.000 1.073 247 L CA 1.909 56.574 54.840 -0.292 0.000 0.745 247 L CB -0.749 41.096 42.059 -0.356 0.000 0.894 247 L HN 0.177 nan 8.230 nan 0.000 0.432 248 R N 0.067 120.394 120.500 -0.290 0.000 2.094 248 R HA -0.213 4.132 4.340 0.008 0.000 0.239 248 R C 2.063 178.242 176.300 -0.202 0.000 1.137 248 R CA 2.090 58.062 56.100 -0.212 0.000 0.943 248 R CB -0.857 29.318 30.300 -0.209 0.000 0.850 248 R HN 0.497 nan 8.270 nan 0.000 0.433 249 N N 0.110 118.606 118.700 -0.341 0.000 2.104 249 N HA -0.138 4.607 4.740 0.008 0.000 0.190 249 N C 1.821 177.264 175.510 -0.113 0.000 1.024 249 N CA 1.412 54.306 53.050 -0.261 0.000 0.853 249 N CB -0.430 37.818 38.487 -0.399 0.000 1.008 249 N HN 0.040 nan 8.380 nan 0.000 0.424 250 V N 1.092 120.928 119.914 -0.131 0.000 2.358 250 V HA -0.144 3.981 4.120 0.008 0.000 0.246 250 V C 2.220 178.377 176.094 0.105 0.000 1.047 250 V CA 1.137 63.420 62.300 -0.029 0.000 1.035 250 V CB -0.508 31.261 31.823 -0.090 0.000 0.658 250 V HN 0.251 nan 8.190 nan 0.000 0.452 251 L N -0.431 120.803 121.223 0.018 0.000 2.083 251 L HA -0.172 4.173 4.340 0.008 0.000 0.209 251 L C 2.367 179.268 176.870 0.053 0.000 1.083 251 L CA 1.447 56.309 54.840 0.038 0.000 0.752 251 L CB -0.733 41.322 42.059 -0.006 0.000 0.899 251 L HN 0.308 nan 8.230 nan 0.000 0.433 252 D N -0.678 119.746 120.400 0.041 0.000 2.149 252 D HA -0.239 4.406 4.640 0.008 0.000 0.198 252 D C 1.778 178.133 176.300 0.092 0.000 0.990 252 D CA 1.112 55.139 54.000 0.045 0.000 0.839 252 D CB -0.115 40.703 40.800 0.029 0.000 0.948 252 D HN 0.432 nan 8.370 nan 0.000 0.460 253 W N 1.457 122.725 121.300 -0.052 0.000 2.381 253 W HA -0.077 4.587 4.660 0.006 0.000 0.301 253 W C 2.088 178.590 176.519 -0.029 0.000 1.205 253 W CA 1.015 58.337 57.345 -0.038 0.000 1.285 253 W CB -0.383 29.051 29.460 -0.043 0.000 1.133 253 W HN -0.131 nan 8.180 nan 0.000 0.521 254 I N 0.811 121.420 120.570 0.064 0.000 2.226 254 I HA -0.306 3.868 4.170 0.008 0.000 0.245 254 I C 2.526 178.530 176.117 -0.187 0.000 1.100 254 I CA 1.786 62.986 61.300 -0.167 0.000 1.374 254 I CB -0.732 37.291 38.000 0.038 0.000 1.057 254 I HN -0.020 nan 8.210 nan 0.000 0.413 255 K N 1.062 121.407 120.400 -0.091 0.000 2.057 255 K HA -0.222 4.102 4.320 0.008 0.000 0.207 255 K C 1.605 178.135 176.600 -0.117 0.000 1.049 255 K CA 1.888 58.126 56.287 -0.081 0.000 0.931 255 K CB -0.019 32.457 32.500 -0.039 0.000 0.714 255 K HN 0.167 nan 8.250 nan 0.000 0.440 256 D N 0.791 121.109 120.400 -0.137 0.000 2.218 256 D HA -0.125 4.520 4.640 0.008 0.000 0.204 256 D C 1.631 177.805 176.300 -0.211 0.000 0.976 256 D CA 0.999 54.913 54.000 -0.143 0.000 0.853 256 D CB 0.002 40.733 40.800 -0.114 0.000 0.939 256 D HN 0.356 nan 8.370 nan 0.000 0.481 257 L N -3.883 117.135 121.223 -0.340 0.000 2.591 257 L HA 0.486 4.830 4.340 0.008 0.000 0.228 257 L C 1.403 178.144 176.870 -0.216 0.000 1.133 257 L CA 0.644 55.281 54.840 -0.339 0.000 0.880 257 L CB 0.006 41.733 42.059 -0.552 0.000 1.033 257 L HN 0.015 nan 8.230 nan 0.000 0.450 258 G N -2.290 106.407 108.800 -0.170 0.000 2.198 258 G HA2 0.294 4.259 3.960 0.008 0.000 0.156 258 G HA3 0.294 4.259 3.960 0.008 0.000 0.156 258 G C 0.672 175.515 174.900 -0.095 0.000 1.012 258 G CA -0.370 44.664 45.100 -0.111 0.000 0.692 258 G HN 1.204 nan 8.290 nan 0.000 0.492 259 G N -0.571 108.163 108.800 -0.111 0.000 2.632 259 G HA2 0.292 4.256 3.960 0.008 0.000 0.224 259 G HA3 0.292 4.256 3.960 0.008 0.000 0.224 259 G C 1.197 176.062 174.900 -0.058 0.000 1.341 259 G CA 1.331 46.387 45.100 -0.074 0.000 0.880 259 G HN 1.820 nan 8.290 nan 0.000 0.566 260 A N -0.990 121.811 122.820 -0.031 0.000 1.930 260 A HA 0.162 4.486 4.320 0.008 0.000 0.217 260 A C 2.089 179.669 177.584 -0.006 0.000 1.175 260 A CA 2.371 54.401 52.037 -0.012 0.000 0.627 260 A CB -0.441 18.559 19.000 -0.001 0.000 0.815 260 A HN 0.813 nan 8.150 nan 0.000 0.443 261 E N -0.190 120.003 120.200 -0.011 0.000 2.107 261 E HA 0.001 4.355 4.350 0.008 0.000 0.191 261 E C 2.242 178.834 176.600 -0.013 0.000 0.982 261 E CA 0.959 57.357 56.400 -0.004 0.000 0.809 261 E CB -0.249 29.448 29.700 -0.005 0.000 0.756 261 E HN 0.604 nan 8.360 nan 0.000 0.459 262 A N 0.749 123.548 122.820 -0.036 0.000 1.898 262 A HA -0.149 4.176 4.320 0.008 0.000 0.216 262 A C 2.176 179.731 177.584 -0.049 0.000 1.181 262 A CA 0.963 52.969 52.037 -0.051 0.000 0.620 262 A CB -0.424 18.524 19.000 -0.086 0.000 0.819 262 A HN 0.240 nan 8.150 nan 0.000 0.442 263 I N -0.355 120.182 120.570 -0.054 0.000 2.493 263 I HA -0.136 4.039 4.170 0.008 0.000 0.254 263 I C 2.580 178.711 176.117 0.024 0.000 1.160 263 I CA 1.140 62.424 61.300 -0.027 0.000 1.445 263 I CB -0.122 37.869 38.000 -0.014 0.000 1.086 263 I HN 0.297 nan 8.210 nan 0.000 0.433 264 A N 0.024 122.859 122.820 0.026 0.000 1.902 264 A HA -0.237 4.088 4.320 0.008 0.000 0.217 264 A C 2.337 179.946 177.584 0.042 0.000 1.181 264 A CA 1.690 53.754 52.037 0.045 0.000 0.623 264 A CB -0.526 18.500 19.000 0.044 0.000 0.818 264 A HN 0.381 nan 8.150 nan 0.000 0.443 265 K N -0.824 119.590 120.400 0.024 0.000 2.063 265 K HA -0.230 4.095 4.320 0.008 0.000 0.208 265 K C 2.398 179.017 176.600 0.033 0.000 1.048 265 K CA 1.772 58.074 56.287 0.024 0.000 0.928 265 K CB -0.154 32.351 32.500 0.009 0.000 0.713 265 K HN 0.703 nan 8.250 nan 0.000 0.442 266 Q N 0.750 120.568 119.800 0.031 0.000 2.119 266 Q HA -0.150 4.195 4.340 0.008 0.000 0.201 266 Q C 1.616 177.657 176.000 0.068 0.000 0.972 266 Q CA 1.393 57.224 55.803 0.046 0.000 0.847 266 Q CB 0.125 28.890 28.738 0.045 0.000 0.903 266 Q HN 0.227 nan 8.270 nan 0.000 0.433 267 N N 0.608 119.355 118.700 0.078 0.000 2.188 267 N HA -0.138 4.607 4.740 0.008 0.000 0.184 267 N C 1.330 176.898 175.510 0.096 0.000 1.018 267 N CA 1.375 54.483 53.050 0.097 0.000 0.858 267 N CB -0.077 38.476 38.487 0.109 0.000 0.989 267 N HN 0.391 nan 8.380 nan 0.000 0.426 268 E N 0.338 120.588 120.200 0.083 0.000 2.150 268 E HA -0.183 4.172 4.350 0.008 0.000 0.193 268 E C 1.585 178.235 176.600 0.082 0.000 0.985 268 E CA 0.760 57.212 56.400 0.086 0.000 0.814 268 E CB 0.054 29.793 29.700 0.066 0.000 0.752 268 E HN 0.313 nan 8.360 nan 0.000 0.466 269 E N 1.684 121.924 120.200 0.067 0.000 2.072 269 E HA -0.172 4.183 4.350 0.008 0.000 0.191 269 E C 1.622 178.260 176.600 0.064 0.000 0.985 269 E CA 1.404 57.839 56.400 0.059 0.000 0.801 269 E CB 0.071 29.800 29.700 0.048 0.000 0.750 269 E HN 0.037 nan 8.360 nan 0.000 0.452 270 K N 0.034 120.476 120.400 0.071 0.000 2.009 270 K HA -0.105 4.220 4.320 0.008 0.000 0.210 270 K C 2.170 178.804 176.600 0.056 0.000 1.049 270 K CA 1.607 57.936 56.287 0.070 0.000 0.929 270 K CB -0.367 32.182 32.500 0.082 0.000 0.714 270 K HN 0.225 nan 8.250 nan 0.000 0.440 271 A N 1.534 124.404 122.820 0.083 0.000 1.902 271 A HA -0.231 4.094 4.320 0.008 0.000 0.217 271 A C 2.047 179.715 177.584 0.139 0.000 1.181 271 A CA 1.837 53.930 52.037 0.094 0.000 0.623 271 A CB -0.457 18.684 19.000 0.234 0.000 0.818 271 A HN 0.293 nan 8.150 nan 0.000 0.443 272 K N -0.112 120.375 120.400 0.146 0.000 2.063 272 K HA -0.147 4.178 4.320 0.008 0.000 0.208 272 K C 1.769 178.410 176.600 0.069 0.000 1.048 272 K CA 1.778 58.142 56.287 0.129 0.000 0.928 272 K CB -0.383 32.168 32.500 0.084 0.000 0.713 272 K HN 0.495 nan 8.250 nan 0.000 0.442 273 I N 0.957 121.545 120.570 0.030 0.000 2.163 273 I HA -0.307 3.868 4.170 0.008 0.000 0.243 273 I C 2.227 178.304 176.117 -0.067 0.000 1.085 273 I CA 1.367 62.662 61.300 -0.008 0.000 1.347 273 I CB -0.191 37.809 38.000 0.000 0.000 1.044 273 I HN 0.212 nan 8.210 nan 0.000 0.408 274 I N -0.935 119.557 120.570 -0.130 0.000 2.333 274 I HA -0.246 3.929 4.170 0.008 0.000 0.246 274 I C 2.336 178.282 176.117 -0.285 0.000 1.106 274 I CA 1.367 62.497 61.300 -0.284 0.000 1.411 274 I CB -0.445 37.325 38.000 -0.384 0.000 1.082 274 I HN 0.131 nan 8.210 nan 0.000 0.420 275 Y N 1.141 121.385 120.300 -0.093 0.000 2.242 275 Y HA -0.240 4.316 4.550 0.009 0.000 0.291 275 Y C 2.352 178.211 175.900 -0.069 0.000 1.137 275 Y CA 0.960 59.014 58.100 -0.076 0.000 1.181 275 Y CB -0.247 38.197 38.460 -0.028 0.000 0.989 275 Y HN 0.158 nan 8.280 nan 0.000 0.527 276 D N -0.692 119.765 120.400 0.095 0.000 2.144 276 D HA -0.146 4.499 4.640 0.008 0.000 0.199 276 D C 2.086 178.387 176.300 0.003 0.000 0.984 276 D CA 1.752 55.779 54.000 0.044 0.000 0.834 276 D CB -0.471 40.346 40.800 0.029 0.000 0.955 276 D HN 0.257 nan 8.370 nan 0.000 0.465 277 T N 0.738 115.257 114.554 -0.057 0.000 2.746 277 T HA -0.063 4.292 4.350 0.008 0.000 0.267 277 T C 2.214 176.873 174.700 -0.067 0.000 1.039 277 T CA 0.535 62.579 62.100 -0.092 0.000 1.142 277 T CB -0.137 68.612 68.868 -0.199 0.000 0.866 277 T HN 0.154 nan 8.240 nan 0.000 0.444 278 I N 1.280 121.774 120.570 -0.126 0.000 2.179 278 I HA -0.169 4.006 4.170 0.008 0.000 0.242 278 I C 2.232 178.387 176.117 0.063 0.000 1.088 278 I CA 1.237 62.511 61.300 -0.043 0.000 1.357 278 I CB -0.302 37.642 38.000 -0.093 0.000 1.051 278 I HN 0.124 nan 8.210 nan 0.000 0.409 279 D N 0.570 121.004 120.400 0.057 0.000 2.219 279 D HA -0.146 4.499 4.640 0.008 0.000 0.205 279 D C 1.779 178.107 176.300 0.048 0.000 0.970 279 D CA 1.057 55.090 54.000 0.056 0.000 0.851 279 D CB -0.158 40.670 40.800 0.047 0.000 0.943 279 D HN 0.441 nan 8.370 nan 0.000 0.488 280 E N 0.032 120.259 120.200 0.044 0.000 2.489 280 E HA -0.005 4.350 4.350 0.008 0.000 0.193 280 E C 1.344 177.975 176.600 0.052 0.000 1.057 280 E CA -0.007 56.415 56.400 0.037 0.000 0.866 280 E CB 0.236 29.950 29.700 0.023 0.000 0.916 280 E HN 0.131 nan 8.360 nan 0.000 0.500 281 S N 0.006 115.761 115.700 0.092 0.000 2.631 281 S HA -0.006 4.469 4.470 0.008 0.000 0.217 281 S C 0.306 174.962 174.600 0.093 0.000 0.958 281 S CA -0.125 58.150 58.200 0.124 0.000 0.920 281 S CB -0.444 62.930 63.200 0.290 0.000 0.776 281 S HN 0.282 nan 8.310 nan 0.000 0.517 282 N N 1.015 119.754 118.700 0.066 0.000 2.727 282 N HA -0.169 4.576 4.740 0.008 0.000 0.249 282 N C 0.689 176.236 175.510 0.062 0.000 1.048 282 N CA 0.279 53.359 53.050 0.051 0.000 0.714 282 N CB -1.537 36.970 38.487 0.034 0.000 0.959 282 N HN 0.853 nan 8.380 nan 0.000 0.544 283 G N -1.281 107.559 108.800 0.068 0.000 2.179 283 G HA2 -0.401 3.563 3.960 0.008 0.000 0.260 283 G HA3 -0.401 3.563 3.960 0.008 0.000 0.260 283 G C 0.563 175.477 174.900 0.024 0.000 0.977 283 G CA 0.427 45.554 45.100 0.045 0.000 0.641 283 G HN 0.469 nan 8.290 nan 0.000 0.533 284 F N 0.683 120.556 119.950 -0.128 0.000 2.146 284 F HA 0.334 4.866 4.527 0.009 0.000 0.298 284 F C 1.139 176.680 175.800 -0.431 0.000 1.096 284 F CA 0.980 58.804 58.000 -0.294 0.000 1.275 284 F CB 0.096 38.846 39.000 -0.417 0.000 1.008 284 F HN 0.230 nan 8.300 nan 0.000 0.480 285 Y N -0.136 120.225 120.300 0.101 0.000 2.341 285 Y HA 0.533 5.087 4.550 0.008 0.000 0.337 285 Y C -0.562 175.348 175.900 0.017 0.000 1.014 285 Y CA -1.241 56.860 58.100 0.001 0.000 1.111 285 Y CB 1.493 39.891 38.460 -0.104 0.000 1.194 285 Y HN -0.458 nan 8.280 nan 0.000 0.462 286 V N 2.977 123.013 119.914 0.204 0.000 2.444 286 V HA 0.554 4.678 4.120 0.008 0.000 0.294 286 V C 0.327 176.553 176.094 0.220 0.000 1.022 286 V CA -0.956 61.437 62.300 0.154 0.000 0.850 286 V CB 1.581 33.458 31.823 0.088 0.000 0.992 286 V HN 0.974 nan 8.190 nan 0.000 0.426 287 G N 1.386 110.309 108.800 0.205 0.000 2.467 287 G HA2 0.215 4.180 3.960 0.008 0.000 0.257 287 G HA3 0.215 4.180 3.960 0.008 0.000 0.257 287 G C 0.679 175.718 174.900 0.231 0.000 1.227 287 G CA -0.090 45.171 45.100 0.267 0.000 0.835 287 G HN 0.897 nan 8.290 nan 0.000 0.556 288 H N 1.744 120.928 119.070 0.189 0.000 2.372 288 H HA 0.140 4.701 4.556 0.008 0.000 0.301 288 H C 1.461 176.882 175.328 0.155 0.000 1.065 288 H CA 0.942 57.086 56.048 0.160 0.000 1.364 288 H CB 0.146 30.011 29.762 0.172 0.000 1.406 288 H HN 0.505 nan 8.280 nan 0.000 0.521 289 A N 1.650 124.535 122.820 0.108 0.000 2.425 289 A HA 0.126 4.450 4.320 0.008 0.000 0.249 289 A C 0.080 177.640 177.584 -0.039 0.000 1.084 289 A CA -0.336 51.718 52.037 0.029 0.000 0.781 289 A CB 0.184 19.281 19.000 0.161 0.000 1.019 289 A HN 0.585 nan 8.150 nan 0.000 0.490 290 E N 1.040 121.196 120.200 -0.073 0.000 2.437 290 E HA -0.009 4.346 4.350 0.008 0.000 0.263 290 E C 0.660 177.215 176.600 -0.076 0.000 1.030 290 E CA -0.046 56.312 56.400 -0.069 0.000 0.934 290 E CB 0.630 30.289 29.700 -0.069 0.000 0.943 290 E HN 0.620 nan 8.360 nan 0.000 0.444 291 K N 1.822 122.168 120.400 -0.091 0.000 2.063 291 K HA -0.170 4.155 4.320 0.008 0.000 0.208 291 K C 1.914 178.430 176.600 -0.140 0.000 1.048 291 K CA 1.385 57.591 56.287 -0.135 0.000 0.928 291 K CB -0.260 32.173 32.500 -0.112 0.000 0.713 291 K HN 0.679 nan 8.250 nan 0.000 0.442 292 G N 0.270 109.006 108.800 -0.106 0.000 2.559 292 G HA2 -0.149 3.816 3.960 0.008 0.000 0.216 292 G HA3 -0.149 3.816 3.960 0.008 0.000 0.216 292 G C 1.143 175.984 174.900 -0.100 0.000 1.126 292 G CA 0.503 45.540 45.100 -0.104 0.000 0.778 292 G HN 0.171 nan 8.290 nan 0.000 0.543 293 S N -0.544 115.106 115.700 -0.083 0.000 2.629 293 S HA 0.259 4.734 4.470 0.008 0.000 0.236 293 S C 0.795 175.390 174.600 -0.008 0.000 1.010 293 S CA -0.672 57.498 58.200 -0.050 0.000 0.981 293 S CB 0.558 63.738 63.200 -0.034 0.000 0.919 293 S HN 0.306 nan 8.310 nan 0.000 0.514 294 R N 2.524 122.984 120.500 -0.067 0.000 2.502 294 R HA 0.108 4.453 4.340 0.008 0.000 0.292 294 R C 0.448 176.797 176.300 0.082 0.000 0.998 294 R CA 0.146 56.212 56.100 -0.058 0.000 1.056 294 R CB 0.292 30.296 30.300 -0.494 0.000 0.939 294 R HN 0.150 nan 8.270 nan 0.000 0.411 295 S N 2.694 118.534 115.700 0.232 0.000 2.572 295 S HA 0.065 4.540 4.470 0.008 0.000 0.279 295 S C 1.276 176.063 174.600 0.313 0.000 1.341 295 S CA -0.555 57.796 58.200 0.251 0.000 1.043 295 S CB 0.538 63.895 63.200 0.260 0.000 0.887 295 S HN 0.568 nan 8.310 nan 0.000 0.516 296 L N 4.020 125.388 121.223 0.241 0.000 2.558 296 L HA 0.104 4.449 4.340 0.008 0.000 0.225 296 L C 1.735 178.716 176.870 0.186 0.000 1.128 296 L CA 0.148 55.125 54.840 0.229 0.000 0.868 296 L CB -0.214 41.950 42.059 0.175 0.000 1.006 296 L HN 0.657 nan 8.230 nan 0.000 0.454 297 M N -0.996 118.720 119.600 0.192 0.000 2.730 297 M HA 0.160 4.645 4.480 0.008 0.000 0.258 297 M C -0.165 176.173 176.300 0.062 0.000 1.279 297 M CA 0.709 56.114 55.300 0.175 0.000 1.183 297 M CB -0.090 32.689 32.600 0.299 0.000 1.291 297 M HN 0.110 nan 8.290 nan 0.000 0.518 298 N N 0.311 119.084 118.700 0.121 0.000 2.491 298 N HA 0.375 5.119 4.740 0.008 0.000 0.274 298 N C -1.187 174.395 175.510 0.119 0.000 1.023 298 N CA -0.182 52.916 53.050 0.081 0.000 0.902 298 N CB 2.575 41.142 38.487 0.133 0.000 1.267 298 N HN -0.204 nan 8.380 nan 0.000 0.503 299 V N 1.789 121.737 119.914 0.057 0.000 2.348 299 V HA 0.409 4.533 4.120 0.008 0.000 0.270 299 V C 0.257 176.452 176.094 0.169 0.000 1.037 299 V CA -0.570 61.755 62.300 0.041 0.000 0.872 299 V CB 0.513 32.185 31.823 -0.251 0.000 1.002 299 V HN 0.750 nan 8.190 nan 0.000 0.464 300 T N 3.240 117.931 114.554 0.228 0.000 2.829 300 T HA 0.860 5.215 4.350 0.008 0.000 0.282 300 T C -0.725 174.160 174.700 0.308 0.000 0.990 300 T CA -0.524 61.680 62.100 0.174 0.000 1.028 300 T CB 1.321 70.259 68.868 0.117 0.000 0.951 300 T HN 0.658 nan 8.240 nan 0.000 0.460 301 F N 0.128 120.091 119.950 0.021 0.000 2.741 301 F HA 0.742 5.273 4.527 0.007 0.000 0.311 301 F C -1.536 174.258 175.800 -0.009 0.000 1.149 301 F CA -1.387 56.627 58.000 0.023 0.000 0.930 301 F CB 1.057 40.042 39.000 -0.025 0.000 1.312 301 F HN 0.788 nan 8.300 nan 0.000 0.450 302 N N 0.535 119.315 118.700 0.134 0.000 2.455 302 N HA 0.717 5.461 4.740 0.008 0.000 0.278 302 N C -1.896 173.650 175.510 0.059 0.000 1.291 302 N CA -0.870 52.178 53.050 -0.003 0.000 0.780 302 N CB 2.037 40.508 38.487 -0.025 0.000 1.520 302 N HN 0.644 nan 8.380 nan 0.000 0.486 303 L N 0.208 121.389 121.223 -0.070 0.000 2.567 303 L HA 0.465 4.809 4.340 0.008 0.000 0.238 303 L C 1.946 178.673 176.870 -0.238 0.000 1.168 303 L CA -0.447 54.239 54.840 -0.256 0.000 0.817 303 L CB 0.272 42.142 42.059 -0.315 0.000 1.409 303 L HN 0.613 nan 8.230 nan 0.000 0.502 304 R N -0.315 119.976 120.500 -0.349 0.000 2.189 304 R HA -0.019 4.326 4.340 0.008 0.000 0.218 304 R C -0.459 175.769 176.300 -0.121 0.000 1.074 304 R CA 0.767 56.742 56.100 -0.209 0.000 0.991 304 R CB -0.295 29.871 30.300 -0.223 0.000 0.883 304 R HN 0.825 nan 8.270 nan 0.000 0.457 305 N N -2.226 116.407 118.700 -0.111 0.000 2.732 305 N HA -0.015 4.730 4.740 0.008 0.000 0.259 305 N C -0.017 175.469 175.510 -0.039 0.000 1.402 305 N CA -0.680 52.336 53.050 -0.057 0.000 0.829 305 N CB 0.696 39.160 38.487 -0.038 0.000 1.495 305 N HN -0.345 nan 8.380 nan 0.000 0.511 306 E N 0.033 120.220 120.200 -0.021 0.000 2.110 306 E HA -0.227 4.127 4.350 0.008 0.000 0.193 306 E C 1.210 177.813 176.600 0.005 0.000 0.988 306 E CA 1.730 58.122 56.400 -0.013 0.000 0.804 306 E CB -0.051 29.643 29.700 -0.009 0.000 0.745 306 E HN 0.730 nan 8.360 nan 0.000 0.458 307 E N -0.184 120.026 120.200 0.016 0.000 2.072 307 E HA -0.175 4.180 4.350 0.008 0.000 0.191 307 E C 2.132 178.780 176.600 0.080 0.000 0.985 307 E CA 1.093 57.517 56.400 0.041 0.000 0.801 307 E CB -0.174 29.549 29.700 0.039 0.000 0.750 307 E HN 0.352 nan 8.360 nan 0.000 0.452 308 L N 1.020 122.290 121.223 0.077 0.000 2.083 308 L HA -0.186 4.159 4.340 0.008 0.000 0.209 308 L C 2.478 179.430 176.870 0.137 0.000 1.083 308 L CA 0.793 55.728 54.840 0.158 0.000 0.752 308 L CB -0.533 41.558 42.059 0.053 0.000 0.899 308 L HN 0.190 nan 8.230 nan 0.000 0.433 309 N N -0.255 118.469 118.700 0.040 0.000 2.036 309 N HA -0.226 4.519 4.740 0.008 0.000 0.195 309 N C 1.912 177.462 175.510 0.066 0.000 1.037 309 N CA 1.360 54.426 53.050 0.027 0.000 0.855 309 N CB -0.197 38.277 38.487 -0.022 0.000 1.033 309 N HN 0.285 nan 8.380 nan 0.000 0.423 310 Q N 0.670 120.499 119.800 0.049 0.000 2.084 310 Q HA -0.088 4.257 4.340 0.008 0.000 0.202 310 Q C 2.036 178.071 176.000 0.058 0.000 0.978 310 Q CA 1.095 56.921 55.803 0.039 0.000 0.844 310 Q CB -0.264 28.493 28.738 0.032 0.000 0.898 310 Q HN 0.575 nan 8.270 nan 0.000 0.426 311 Q N -0.589 119.288 119.800 0.129 0.000 2.084 311 Q HA -0.154 4.191 4.340 0.008 0.000 0.202 311 Q C 1.893 177.931 176.000 0.065 0.000 0.978 311 Q CA 1.222 57.147 55.803 0.203 0.000 0.844 311 Q CB -0.223 28.768 28.738 0.421 0.000 0.898 311 Q HN 0.276 nan 8.270 nan 0.000 0.426 312 F N 1.104 120.843 119.950 -0.351 0.000 2.095 312 F HA -0.219 4.313 4.527 0.008 0.000 0.298 312 F C 1.734 177.312 175.800 -0.370 0.000 1.104 312 F CA 1.377 58.880 58.000 -0.828 0.000 1.232 312 F CB -0.180 38.403 39.000 -0.694 0.000 0.987 312 F HN -0.032 nan 8.300 nan 0.000 0.475 313 L N -0.193 120.877 121.223 -0.256 0.000 2.093 313 L HA -0.149 4.196 4.340 0.008 0.000 0.208 313 L C 2.777 179.508 176.870 -0.231 0.000 1.085 313 L CA 0.995 55.660 54.840 -0.291 0.000 0.755 313 L CB -1.107 40.898 42.059 -0.089 0.000 0.904 313 L HN 0.272 nan 8.230 nan 0.000 0.435 314 A N 0.330 123.071 122.820 -0.132 0.000 1.902 314 A HA -0.262 4.063 4.320 0.008 0.000 0.217 314 A C 2.306 179.846 177.584 -0.075 0.000 1.181 314 A CA 2.058 54.057 52.037 -0.064 0.000 0.623 314 A CB -0.394 18.605 19.000 -0.001 0.000 0.818 314 A HN 0.254 nan 8.150 nan 0.000 0.443 315 K N 0.272 120.601 120.400 -0.119 0.000 2.057 315 K HA 0.014 4.339 4.320 0.008 0.000 0.207 315 K C 1.969 178.496 176.600 -0.122 0.000 1.049 315 K CA 1.666 57.914 56.287 -0.066 0.000 0.931 315 K CB -0.584 31.922 32.500 0.011 0.000 0.714 315 K HN 0.311 nan 8.250 nan 0.000 0.440 316 A N 1.158 123.761 122.820 -0.362 0.000 1.883 316 A HA -0.237 4.088 4.320 0.008 0.000 0.217 316 A C 2.168 179.810 177.584 0.096 0.000 1.186 316 A CA 2.147 54.017 52.037 -0.279 0.000 0.624 316 A CB -0.703 17.909 19.000 -0.647 0.000 0.822 316 A HN 0.470 nan 8.150 nan 0.000 0.444 317 K N -0.037 120.366 120.400 0.005 0.000 2.057 317 K HA -0.218 4.107 4.320 0.008 0.000 0.207 317 K C 2.069 178.718 176.600 0.082 0.000 1.049 317 K CA 1.733 58.060 56.287 0.068 0.000 0.931 317 K CB -0.218 32.292 32.500 0.018 0.000 0.714 317 K HN 0.650 nan 8.250 nan 0.000 0.440 318 E N -0.015 120.221 120.200 0.061 0.000 2.153 318 E HA -0.203 4.151 4.350 0.008 0.000 0.194 318 E C 1.214 177.872 176.600 0.097 0.000 0.988 318 E CA 0.949 57.388 56.400 0.065 0.000 0.811 318 E CB 0.160 29.894 29.700 0.056 0.000 0.746 318 E HN 0.333 nan 8.360 nan 0.000 0.466 319 Q N -0.585 119.315 119.800 0.167 0.000 2.322 319 Q HA 0.108 4.452 4.340 0.008 0.000 0.203 319 Q C 0.910 177.017 176.000 0.179 0.000 0.923 319 Q CA 0.745 56.683 55.803 0.225 0.000 0.949 319 Q CB 1.160 30.120 28.738 0.370 0.000 1.039 319 Q HN 0.528 nan 8.270 nan 0.000 0.496 320 G N 0.490 109.359 108.800 0.116 0.000 2.176 320 G HA2 -0.245 3.720 3.960 0.008 0.000 0.232 320 G HA3 -0.245 3.720 3.960 0.008 0.000 0.232 320 G C -0.168 174.731 174.900 -0.002 0.000 0.986 320 G CA -0.454 44.631 45.100 -0.024 0.000 0.643 320 G HN 0.275 nan 8.290 nan 0.000 0.522 321 F N 0.695 120.790 119.950 0.241 0.000 2.456 321 F HA 0.570 5.102 4.527 0.010 0.000 0.358 321 F C 0.784 176.684 175.800 0.168 0.000 1.095 321 F CA -0.517 57.657 58.000 0.289 0.000 1.216 321 F CB 1.599 40.693 39.000 0.157 0.000 1.125 321 F HN -0.021 nan 8.300 nan 0.000 0.549 322 V N 1.988 122.119 119.914 0.361 0.000 2.555 322 V HA 0.664 4.789 4.120 0.008 0.000 0.302 322 V C 0.509 176.753 176.094 0.249 0.000 1.038 322 V CA -0.349 62.085 62.300 0.223 0.000 0.887 322 V CB 1.084 32.987 31.823 0.134 0.000 0.991 322 V HN 0.985 nan 8.190 nan 0.000 0.434 323 G N 3.352 112.250 108.800 0.162 0.000 2.157 323 G HA2 -0.217 3.748 3.960 0.008 0.000 0.248 323 G HA3 -0.217 3.748 3.960 0.008 0.000 0.248 323 G C 0.539 175.505 174.900 0.111 0.000 0.979 323 G CA 0.364 45.549 45.100 0.141 0.000 0.650 323 G HN 0.634 nan 8.290 nan 0.000 0.529 324 L N -0.009 121.257 121.223 0.072 0.000 2.478 324 L HA 0.124 4.469 4.340 0.008 0.000 0.223 324 L C 1.263 178.096 176.870 -0.062 0.000 1.140 324 L CA 0.065 54.891 54.840 -0.023 0.000 0.842 324 L CB -0.348 41.654 42.059 -0.095 0.000 0.953 324 L HN 0.183 nan 8.230 nan 0.000 0.452 325 N N 0.991 119.668 118.700 -0.038 0.000 2.412 325 N HA 0.093 4.838 4.740 0.008 0.000 0.258 325 N C 0.586 176.057 175.510 -0.065 0.000 1.236 325 N CA 0.453 53.467 53.050 -0.060 0.000 0.882 325 N CB 0.569 39.032 38.487 -0.041 0.000 1.066 325 N HN 0.107 nan 8.380 nan 0.000 0.465 326 G N 0.817 109.555 108.800 -0.104 0.000 2.664 326 G HA2 -0.082 3.883 3.960 0.008 0.000 0.242 326 G HA3 -0.082 3.883 3.960 0.008 0.000 0.242 326 G C -0.149 174.729 174.900 -0.037 0.000 1.225 326 G CA -0.326 44.721 45.100 -0.088 0.000 0.849 326 G HN 0.672 nan 8.290 nan 0.000 0.581 327 H N 0.842 119.850 119.070 -0.103 0.000 3.038 327 H HA -0.050 4.510 4.556 0.008 0.000 0.338 327 H C 2.045 177.316 175.328 -0.095 0.000 1.041 327 H CA 0.469 56.465 56.048 -0.087 0.000 1.394 327 H CB 0.707 30.395 29.762 -0.123 0.000 1.357 327 H HN 0.675 nan 8.280 nan 0.000 0.600 328 R N 2.102 122.286 120.500 -0.526 0.000 2.127 328 R HA -0.141 4.204 4.340 0.008 0.000 0.238 328 R C 1.709 177.931 176.300 -0.130 0.000 1.134 328 R CA 1.673 57.608 56.100 -0.275 0.000 0.975 328 R CB -0.564 29.568 30.300 -0.280 0.000 0.865 328 R HN 0.550 nan 8.270 nan 0.000 0.447 329 S N 0.716 116.405 115.700 -0.019 0.000 2.474 329 S HA -0.064 4.411 4.470 0.008 0.000 0.235 329 S C 1.930 176.550 174.600 0.032 0.000 0.997 329 S CA 0.845 59.100 58.200 0.092 0.000 0.949 329 S CB 0.015 63.351 63.200 0.227 0.000 0.766 329 S HN 0.422 nan 8.310 nan 0.000 0.517 330 V N -3.547 116.357 119.914 -0.016 0.000 3.497 330 V HA 0.637 4.761 4.120 0.008 0.000 0.272 330 V C 1.257 177.302 176.094 -0.082 0.000 1.474 330 V CA 0.103 62.350 62.300 -0.088 0.000 1.025 330 V CB -0.750 30.910 31.823 -0.271 0.000 0.820 330 V HN 0.799 nan 8.190 nan 0.000 0.437 331 G N 0.849 109.602 108.800 -0.078 0.000 2.575 331 G HA2 0.227 4.192 3.960 0.008 0.000 0.267 331 G HA3 0.227 4.192 3.960 0.008 0.000 0.267 331 G C 1.086 175.919 174.900 -0.112 0.000 1.264 331 G CA 0.484 45.534 45.100 -0.083 0.000 0.935 331 G HN 2.412 nan 8.290 nan 0.000 0.568 332 G N -2.191 106.541 108.800 -0.114 0.000 2.569 332 G HA2 0.111 4.076 3.960 0.008 0.000 0.259 332 G HA3 0.111 4.076 3.960 0.008 0.000 0.259 332 G C 0.405 175.155 174.900 -0.251 0.000 1.263 332 G CA 0.929 45.925 45.100 -0.174 0.000 0.928 332 G HN 2.314 nan 8.290 nan 0.000 0.572 333 C N -0.597 118.429 119.300 -0.455 0.000 2.614 333 C HA 0.926 5.391 4.460 0.008 0.000 0.320 333 C C 0.391 175.072 174.990 -0.515 0.000 1.200 333 C CA -0.555 58.111 59.018 -0.588 0.000 1.700 333 C CB 1.763 28.819 27.740 -1.140 0.000 2.275 333 C HN 0.984 nan 8.230 nan 0.000 0.492 334 R N 1.170 121.495 120.500 -0.290 0.000 2.510 334 R HA 0.611 4.956 4.340 0.008 0.000 0.294 334 R C -1.117 175.152 176.300 -0.052 0.000 1.056 334 R CA -0.091 55.934 56.100 -0.126 0.000 0.918 334 R CB 1.115 31.389 30.300 -0.043 0.000 1.187 334 R HN 0.945 nan 8.270 nan 0.000 0.437 335 A N 3.253 126.078 122.820 0.009 0.000 2.341 335 A HA 0.388 4.712 4.320 0.008 0.000 0.326 335 A C -0.563 177.072 177.584 0.086 0.000 1.402 335 A CA -0.442 51.602 52.037 0.012 0.000 0.957 335 A CB 0.921 19.867 19.000 -0.089 0.000 1.151 335 A HN 0.657 nan 8.150 nan 0.000 0.533 336 S N 2.169 117.925 115.700 0.094 0.000 2.474 336 S HA 0.388 4.863 4.470 0.008 0.000 0.276 336 S C 0.510 175.002 174.600 -0.180 0.000 1.227 336 S CA -0.265 57.806 58.200 -0.214 0.000 1.050 336 S CB 0.037 63.001 63.200 -0.394 0.000 0.939 336 S HN 0.735 nan 8.310 nan 0.000 0.490 337 I N 0.255 120.676 120.570 -0.248 0.000 3.064 337 I HA 0.400 4.575 4.170 0.008 0.000 0.340 337 I C -0.495 175.596 176.117 -0.043 0.000 1.405 337 I CA -0.880 60.370 61.300 -0.083 0.000 0.912 337 I CB -0.341 37.695 38.000 0.060 0.000 1.993 337 I HN 0.443 nan 8.210 nan 0.000 0.547 338 Y N 0.657 121.001 120.300 0.074 0.000 2.379 338 Y HA 0.011 4.566 4.550 0.008 0.000 0.354 338 Y C 1.806 177.745 175.900 0.064 0.000 1.269 338 Y CA -0.270 57.867 58.100 0.061 0.000 1.532 338 Y CB 0.075 38.556 38.460 0.035 0.000 1.371 338 Y HN 0.269 nan 8.280 nan 0.000 0.666 339 N N 0.638 119.501 118.700 0.271 0.000 2.069 339 N HA -0.248 4.497 4.740 0.008 0.000 0.196 339 N C 1.511 177.174 175.510 0.255 0.000 1.024 339 N CA 1.818 55.018 53.050 0.251 0.000 0.869 339 N CB -0.584 38.067 38.487 0.273 0.000 1.035 339 N HN 0.712 nan 8.380 nan 0.000 0.434 340 A N 0.209 123.088 122.820 0.100 0.000 2.218 340 A HA 0.170 4.495 4.320 0.008 0.000 0.209 340 A C 0.587 178.146 177.584 -0.041 0.000 1.168 340 A CA -0.168 51.816 52.037 -0.090 0.000 0.804 340 A CB 0.170 18.978 19.000 -0.320 0.000 0.834 340 A HN 0.023 nan 8.150 nan 0.000 0.482 341 V N 3.381 123.294 119.914 -0.002 0.000 2.485 341 V HA 0.133 4.258 4.120 0.008 0.000 0.287 341 V C -2.011 174.072 176.094 -0.017 0.000 1.022 341 V CA -1.079 61.171 62.300 -0.083 0.000 1.067 341 V CB 0.402 32.131 31.823 -0.157 0.000 0.967 341 V HN 0.338 nan 8.190 nan 0.000 0.479 342 P HA 0.336 nan 4.420 nan 0.000 0.276 342 P C 1.095 178.429 177.300 0.057 0.000 1.244 342 P CA -0.443 62.691 63.100 0.056 0.000 0.801 342 P CB 1.254 32.989 31.700 0.058 0.000 1.006 343 I N 0.256 120.873 120.570 0.078 0.000 2.264 343 I HA -0.246 3.929 4.170 0.008 0.000 0.248 343 I C 1.505 177.668 176.117 0.078 0.000 1.111 343 I CA 1.635 62.980 61.300 0.074 0.000 1.382 343 I CB -0.555 37.486 38.000 0.068 0.000 1.060 343 I HN 0.289 nan 8.210 nan 0.000 0.418 344 D N 1.041 121.493 120.400 0.086 0.000 2.182 344 D HA -0.146 4.499 4.640 0.008 0.000 0.201 344 D C 2.231 178.597 176.300 0.110 0.000 0.986 344 D CA 1.424 55.484 54.000 0.100 0.000 0.847 344 D CB -0.064 40.808 40.800 0.121 0.000 0.942 344 D HN 0.361 nan 8.370 nan 0.000 0.467 345 A N -0.105 122.793 122.820 0.130 0.000 1.930 345 A HA -0.160 4.165 4.320 0.008 0.000 0.217 345 A C 2.460 180.182 177.584 0.230 0.000 1.175 345 A CA 1.134 53.253 52.037 0.137 0.000 0.627 345 A CB -0.781 18.238 19.000 0.032 0.000 0.815 345 A HN 0.360 nan 8.150 nan 0.000 0.443 346 C N -0.622 118.809 119.300 0.218 0.000 2.440 346 C HA -0.012 4.453 4.460 0.008 0.000 0.278 346 C C 2.523 177.570 174.990 0.096 0.000 1.295 346 C CA 0.728 59.890 59.018 0.240 0.000 1.738 346 C CB -1.313 26.521 27.740 0.157 0.000 1.987 346 C HN 0.619 nan 8.230 nan 0.000 0.492 347 I N 1.641 122.248 120.570 0.062 0.000 2.226 347 I HA -0.221 3.954 4.170 0.008 0.000 0.245 347 I C 2.784 178.902 176.117 0.001 0.000 1.100 347 I CA 1.629 62.944 61.300 0.025 0.000 1.374 347 I CB -0.574 37.447 38.000 0.034 0.000 1.057 347 I HN 0.280 nan 8.210 nan 0.000 0.413 348 A N 0.730 123.525 122.820 -0.041 0.000 1.902 348 A HA -0.224 4.101 4.320 0.008 0.000 0.217 348 A C 2.252 179.858 177.584 0.038 0.000 1.181 348 A CA 1.525 53.499 52.037 -0.105 0.000 0.623 348 A CB -0.782 17.801 19.000 -0.695 0.000 0.818 348 A HN 0.379 nan 8.150 nan 0.000 0.443 349 L N 0.194 121.444 121.223 0.045 0.000 2.012 349 L HA -0.171 4.173 4.340 0.008 0.000 0.210 349 L C 2.486 179.225 176.870 -0.218 0.000 1.073 349 L CA 2.597 57.289 54.840 -0.247 0.000 0.748 349 L CB -0.738 41.156 42.059 -0.276 0.000 0.891 349 L HN 0.526 nan 8.230 nan 0.000 0.431 350 R N -0.668 119.752 120.500 -0.135 0.000 2.096 350 R HA -0.204 4.141 4.340 0.008 0.000 0.240 350 R C 2.040 178.297 176.300 -0.071 0.000 1.139 350 R CA 1.911 57.934 56.100 -0.128 0.000 0.952 350 R CB -0.303 29.950 30.300 -0.079 0.000 0.854 350 R HN 0.421 nan 8.270 nan 0.000 0.436 351 E N 0.690 120.873 120.200 -0.028 0.000 2.106 351 E HA -0.189 4.166 4.350 0.008 0.000 0.192 351 E C 1.990 178.613 176.600 0.038 0.000 0.984 351 E CA 0.885 57.294 56.400 0.014 0.000 0.806 351 E CB -0.319 29.401 29.700 0.033 0.000 0.750 351 E HN 0.345 nan 8.360 nan 0.000 0.458 352 L N 0.291 121.523 121.223 0.015 0.000 2.056 352 L HA -0.098 4.247 4.340 0.008 0.000 0.207 352 L C 2.331 179.290 176.870 0.148 0.000 1.078 352 L CA 1.421 56.287 54.840 0.042 0.000 0.749 352 L CB -0.309 41.660 42.059 -0.151 0.000 0.901 352 L HN 0.042 nan 8.230 nan 0.000 0.433 353 M N -0.909 118.736 119.600 0.075 0.000 2.108 353 M HA -0.261 4.223 4.480 0.008 0.000 0.261 353 M C 2.235 178.686 176.300 0.252 0.000 1.066 353 M CA 2.079 57.456 55.300 0.128 0.000 1.107 353 M CB -0.442 31.930 32.600 -0.380 0.000 1.356 353 M HN 0.281 nan 8.290 nan 0.000 0.406 354 I N -0.354 120.281 120.570 0.108 0.000 2.252 354 I HA -0.305 3.870 4.170 0.008 0.000 0.245 354 I C 2.710 178.871 176.117 0.074 0.000 1.102 354 I CA 1.383 62.732 61.300 0.082 0.000 1.385 354 I CB -0.411 37.607 38.000 0.030 0.000 1.064 354 I HN 0.421 nan 8.210 nan 0.000 0.414 355 Q N 0.632 120.494 119.800 0.104 0.000 2.124 355 Q HA -0.264 4.080 4.340 0.008 0.000 0.202 355 Q C 2.292 178.357 176.000 0.109 0.000 0.977 355 Q CA 1.792 57.647 55.803 0.087 0.000 0.850 355 Q CB -0.223 28.577 28.738 0.103 0.000 0.901 355 Q HN 0.454 nan 8.270 nan 0.000 0.429 356 F N 1.581 121.588 119.950 0.095 0.000 2.134 356 F HA -0.140 4.391 4.527 0.006 0.000 0.299 356 F C 2.316 178.098 175.800 -0.030 0.000 1.097 356 F CA 1.901 59.986 58.000 0.142 0.000 1.264 356 F CB -0.082 39.157 39.000 0.399 0.000 1.001 356 F HN 0.030 nan 8.300 nan 0.000 0.479 357 K N 0.051 120.403 120.400 -0.080 0.000 2.097 357 K HA -0.180 4.144 4.320 0.008 0.000 0.206 357 K C 1.951 178.228 176.600 -0.538 0.000 1.049 357 K CA 1.611 57.413 56.287 -0.807 0.000 0.933 357 K CB -0.186 31.817 32.500 -0.829 0.000 0.717 357 K HN 0.138 nan 8.250 nan 0.000 0.442 358 E N 0.782 120.818 120.200 -0.274 0.000 2.150 358 E HA -0.121 4.234 4.350 0.008 0.000 0.193 358 E C 1.293 177.781 176.600 -0.187 0.000 0.985 358 E CA 0.862 57.147 56.400 -0.192 0.000 0.814 358 E CB -0.119 29.519 29.700 -0.103 0.000 0.752 358 E HN 0.382 nan 8.360 nan 0.000 0.466 359 N N 0.258 118.829 118.700 -0.216 0.000 2.336 359 N HA 0.079 4.824 4.740 0.008 0.000 0.189 359 N C 0.340 175.686 175.510 -0.273 0.000 1.113 359 N CA 0.213 53.141 53.050 -0.203 0.000 0.858 359 N CB 0.300 38.685 38.487 -0.170 0.000 0.970 359 N HN 0.030 nan 8.380 nan 0.000 0.471 360 A N 0.000 122.614 122.820 -0.344 0.000 2.254 360 A HA 0.000 4.325 4.320 0.008 0.000 0.244 360 A CA 0.000 51.872 52.037 -0.274 0.000 0.836 360 A CB 0.000 18.909 19.000 -0.151 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486