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 1x3z_1_A DATA FIRST_RESID 8 DATA SEQUENCE NNIDFDSIAK MLLIKYKDFI LSKFKKAAPV ENIRFQNLVH TNQFAQGVLG DATA SEQUENCE QSQHLCTVYD NPSWHSIVLE TLDLDLIYKN VDKEFAKDGH AEGENIYTDY DATA SEQUENCE LVKELLRYFK QDFFKWCNKP DCNHCGQNTS ENMTPLGSQG PNGEESKFNC DATA SEQUENCE GTVEIYKCNR CGNITRFPRY NDPIKLLETR KGRCGEWCNL FTLILKSFGL DATA SEQUENCE DVRYVWNRED HVWCEYFSNF LNRWVHVDSC EQSFDQPYIY SINWNKKMSY DATA SEQUENCE CIAFGKDGVV DVSKRYILQN ELPRDQIKEE DLKFLCQFIT KRLRYSLNDD DATA SEQUENCE EIYQLACRDE QEQIELIRGK 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.499 175.510 -0.018 0.000 1.280 8 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 8 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 9 N N -0.671 118.004 118.700 -0.042 0.000 3.348 9 N HA 0.299 5.039 4.740 -0.000 0.000 0.160 9 N C 0.056 175.492 175.510 -0.123 0.000 1.096 9 N CA 0.066 53.090 53.050 -0.045 0.000 2.544 9 N CB 0.074 38.547 38.487 -0.024 0.000 1.374 9 N HN 0.387 nan 8.380 nan 0.000 0.748 10 I N 0.374 120.817 120.570 -0.211 0.000 2.438 10 I HA -0.433 3.737 4.170 -0.000 0.000 0.241 10 I C -0.068 175.726 176.117 -0.537 0.000 0.951 10 I CA 1.742 62.791 61.300 -0.418 0.000 1.271 10 I CB -0.708 36.906 38.000 -0.644 0.000 0.971 10 I HN 0.468 nan 8.210 nan 0.000 0.417 11 D N -1.257 118.800 120.400 -0.570 0.000 5.421 11 D HA -0.224 4.416 4.640 -0.000 0.000 0.131 11 D C 0.227 176.339 176.300 -0.313 0.000 1.284 11 D CA 0.978 54.766 54.000 -0.353 0.000 1.044 11 D CB -0.167 40.591 40.800 -0.070 0.000 0.984 11 D HN 0.205 nan 8.370 nan 0.000 0.516 12 F N 0.733 120.685 119.950 0.003 0.000 2.653 12 F HA 0.095 4.622 4.527 -0.000 0.000 0.288 12 F C 1.940 177.742 175.800 0.004 0.000 1.121 12 F CA 0.007 58.009 58.000 0.003 0.000 1.384 12 F CB 0.054 39.055 39.000 0.002 0.000 1.115 12 F HN 0.242 nan 8.300 nan 0.000 0.599 13 D N 0.140 120.641 120.400 0.168 0.000 2.123 13 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 13 D C 2.030 178.367 176.300 0.062 0.000 0.992 13 D CA 1.649 55.708 54.000 0.098 0.000 0.833 13 D CB -1.162 39.681 40.800 0.073 0.000 0.954 13 D HN 0.127 nan 8.370 nan 0.000 0.455 14 S N 0.215 115.936 115.700 0.036 0.000 2.400 14 S HA -0.238 4.232 4.470 -0.000 0.000 0.234 14 S C 1.927 176.539 174.600 0.019 0.000 1.049 14 S CA 1.365 59.571 58.200 0.010 0.000 1.039 14 S CB -0.385 62.801 63.200 -0.023 0.000 0.856 14 S HN 0.441 nan 8.310 nan 0.000 0.465 15 I N 0.857 121.450 120.570 0.038 0.000 3.172 15 I HA 0.379 4.549 4.170 -0.000 0.000 0.278 15 I C 2.141 178.305 176.117 0.079 0.000 1.174 15 I CA 0.647 61.979 61.300 0.053 0.000 1.445 15 I CB -0.799 37.228 38.000 0.045 0.000 1.175 15 I HN 0.119 nan 8.210 nan 0.000 0.447 16 A N 1.445 124.327 122.820 0.103 0.000 1.852 16 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 16 A C 2.457 180.079 177.584 0.062 0.000 1.215 16 A CA 2.454 54.541 52.037 0.082 0.000 0.641 16 A CB -1.122 17.927 19.000 0.083 0.000 0.838 16 A HN 0.483 nan 8.150 nan 0.000 0.450 17 K N -0.869 119.564 120.400 0.056 0.000 2.059 17 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 17 K C 2.161 178.789 176.600 0.047 0.000 1.050 17 K CA 2.139 58.454 56.287 0.046 0.000 0.927 17 K CB -0.340 32.181 32.500 0.035 0.000 0.714 17 K HN 0.590 nan 8.250 nan 0.000 0.447 18 M N 0.853 120.480 119.600 0.044 0.000 2.195 18 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 18 M C 1.938 178.275 176.300 0.061 0.000 1.066 18 M CA 1.345 56.671 55.300 0.044 0.000 1.089 18 M CB -0.046 32.577 32.600 0.037 0.000 1.377 18 M HN 0.239 nan 8.290 nan 0.000 0.411 19 L N 0.416 121.680 121.223 0.069 0.000 2.062 19 L HA -0.082 4.258 4.340 -0.000 0.000 0.202 19 L C 1.963 178.914 176.870 0.135 0.000 1.079 19 L CA 1.472 56.364 54.840 0.086 0.000 0.755 19 L CB -1.108 40.983 42.059 0.053 0.000 0.913 19 L HN 0.249 nan 8.230 nan 0.000 0.445 20 L N -0.063 121.234 121.223 0.123 0.000 2.123 20 L HA -0.309 4.031 4.340 -0.000 0.000 0.217 20 L C 2.638 179.608 176.870 0.168 0.000 1.081 20 L CA 2.085 57.036 54.840 0.184 0.000 0.772 20 L CB -1.382 40.748 42.059 0.119 0.000 0.890 20 L HN 0.363 nan 8.230 nan 0.000 0.437 21 I N -0.552 120.076 120.570 0.098 0.000 2.162 21 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 21 I C 2.446 178.614 176.117 0.085 0.000 1.076 21 I CA 1.175 62.507 61.300 0.053 0.000 1.353 21 I CB -0.227 37.791 38.000 0.029 0.000 1.063 21 I HN 0.147 nan 8.210 nan 0.000 0.408 22 K N -0.460 120.010 120.400 0.116 0.000 2.362 22 K HA -0.203 4.117 4.320 -0.000 0.000 0.200 22 K C 2.024 178.771 176.600 0.245 0.000 1.046 22 K CA 1.030 57.399 56.287 0.137 0.000 0.952 22 K CB -0.117 32.449 32.500 0.110 0.000 0.753 22 K HN 0.283 nan 8.250 nan 0.000 0.466 23 Y N 1.907 122.287 120.300 0.133 0.000 2.184 23 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 23 Y C 2.147 178.161 175.900 0.190 0.000 1.129 23 Y CA 1.346 59.557 58.100 0.186 0.000 1.144 23 Y CB -0.182 38.364 38.460 0.144 0.000 0.995 23 Y HN -0.175 nan 8.280 nan 0.000 0.513 24 K N 0.376 120.811 120.400 0.058 0.000 2.034 24 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 24 K C 1.707 178.283 176.600 -0.038 0.000 1.051 24 K CA 2.348 58.566 56.287 -0.114 0.000 0.931 24 K CB -0.299 32.044 32.500 -0.261 0.000 0.715 24 K HN 0.401 nan 8.250 nan 0.000 0.446 25 D N 0.069 120.486 120.400 0.028 0.000 2.117 25 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 25 D C 1.836 178.222 176.300 0.143 0.000 0.987 25 D CA 1.114 55.148 54.000 0.057 0.000 0.829 25 D CB -0.522 40.309 40.800 0.051 0.000 0.961 25 D HN 0.324 nan 8.370 nan 0.000 0.460 26 F N 1.533 121.473 119.950 -0.017 0.000 2.043 26 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 26 F C 2.420 178.178 175.800 -0.070 0.000 1.121 26 F CA 1.028 59.023 58.000 -0.008 0.000 1.199 26 F CB -0.090 38.940 39.000 0.051 0.000 0.968 26 F HN -0.165 nan 8.300 nan 0.000 0.478 27 I N 0.462 121.002 120.570 -0.049 0.000 2.151 27 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 27 I C 2.310 178.328 176.117 -0.166 0.000 1.080 27 I CA 1.413 62.514 61.300 -0.331 0.000 1.339 27 I CB -0.507 37.200 38.000 -0.489 0.000 1.039 27 I HN 0.241 nan 8.210 nan 0.000 0.409 28 L N 0.530 121.732 121.223 -0.035 0.000 2.083 28 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 28 L C 2.816 179.734 176.870 0.081 0.000 1.083 28 L CA 1.988 56.840 54.840 0.020 0.000 0.752 28 L CB -0.658 41.413 42.059 0.021 0.000 0.899 28 L HN 0.361 nan 8.230 nan 0.000 0.433 29 S N -0.801 114.968 115.700 0.115 0.000 2.359 29 S HA -0.270 4.200 4.470 -0.000 0.000 0.224 29 S C 2.029 176.737 174.600 0.181 0.000 1.035 29 S CA 1.169 59.453 58.200 0.140 0.000 1.018 29 S CB -0.463 62.828 63.200 0.152 0.000 0.876 29 S HN 0.341 nan 8.310 nan 0.000 0.448 30 K N 0.577 121.109 120.400 0.220 0.000 2.020 30 K HA -0.027 4.293 4.320 -0.000 0.000 0.212 30 K C 1.409 178.240 176.600 0.386 0.000 1.050 30 K CA 1.852 58.297 56.287 0.264 0.000 0.929 30 K CB -0.369 32.217 32.500 0.144 0.000 0.714 30 K HN 0.527 nan 8.250 nan 0.000 0.443 31 F N 0.590 120.555 119.950 0.024 0.000 2.664 31 F HA 0.065 4.592 4.527 -0.000 0.000 0.301 31 F C 1.387 177.176 175.800 -0.018 0.000 1.126 31 F CA -0.583 57.410 58.000 -0.010 0.000 1.373 31 F CB 0.377 39.360 39.000 -0.027 0.000 1.042 31 F HN 0.025 nan 8.300 nan 0.000 0.535 32 K N 1.176 121.679 120.400 0.172 0.000 2.660 32 K HA 0.188 4.508 4.320 -0.000 0.000 0.262 32 K C 0.005 176.647 176.600 0.070 0.000 0.981 32 K CA -0.704 55.630 56.287 0.078 0.000 1.532 32 K CB 0.309 32.850 32.500 0.069 0.000 2.490 32 K HN -0.073 nan 8.250 nan 0.000 0.886 33 K N 0.446 120.886 120.400 0.067 0.000 2.475 33 K HA -0.178 4.142 4.320 -0.000 0.000 0.259 33 K C -0.427 176.229 176.600 0.094 0.000 1.029 33 K CA 0.719 57.053 56.287 0.080 0.000 1.137 33 K CB -0.231 32.317 32.500 0.080 0.000 0.774 33 K HN 0.456 nan 8.250 nan 0.000 0.475 34 A N 3.283 126.162 122.820 0.098 0.000 2.840 34 A HA 0.345 4.665 4.320 -0.000 0.000 0.269 34 A C 0.681 178.354 177.584 0.149 0.000 1.439 34 A CA -0.020 52.074 52.037 0.095 0.000 1.083 34 A CB -0.763 18.266 19.000 0.048 0.000 1.019 34 A HN 0.972 nan 8.150 nan 0.000 0.607 35 A N 1.548 124.454 122.820 0.144 0.000 2.591 35 A HA 0.128 4.448 4.320 -0.000 0.000 0.265 35 A C -0.606 177.076 177.584 0.163 0.000 0.946 35 A CA 0.351 52.472 52.037 0.140 0.000 0.928 35 A CB -0.028 19.053 19.000 0.134 0.000 0.816 35 A HN 0.497 nan 8.150 nan 0.000 0.466 36 P HA -0.057 nan 4.420 nan 0.000 0.242 36 P C 1.360 178.733 177.300 0.121 0.000 1.197 36 P CA 1.090 64.269 63.100 0.133 0.000 0.765 36 P CB -0.464 31.296 31.700 0.100 0.000 0.936 37 V N -1.134 118.846 119.914 0.109 0.000 2.392 37 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 37 V C 2.134 178.285 176.094 0.096 0.000 1.059 37 V CA 1.718 64.069 62.300 0.084 0.000 1.051 37 V CB -1.775 30.090 31.823 0.070 0.000 0.658 37 V HN 0.082 nan 8.190 nan 0.000 0.455 38 E N 0.450 120.754 120.200 0.173 0.000 2.033 38 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 38 E C 2.238 178.980 176.600 0.236 0.000 0.979 38 E CA 0.861 57.413 56.400 0.253 0.000 0.802 38 E CB -0.354 29.637 29.700 0.485 0.000 0.763 38 E HN 0.497 nan 8.360 nan 0.000 0.449 39 N N 1.136 119.999 118.700 0.272 0.000 2.144 39 N HA -0.224 4.516 4.740 -0.000 0.000 0.195 39 N C 1.977 177.612 175.510 0.208 0.000 1.006 39 N CA 1.747 54.952 53.050 0.258 0.000 0.880 39 N CB -0.216 38.407 38.487 0.228 0.000 1.018 39 N HN 0.294 nan 8.380 nan 0.000 0.443 40 I N -1.010 119.644 120.570 0.141 0.000 2.296 40 I HA -0.003 4.167 4.170 -0.000 0.000 0.242 40 I C 2.401 178.556 176.117 0.064 0.000 1.087 40 I CA 0.939 62.293 61.300 0.090 0.000 1.393 40 I CB -0.704 37.330 38.000 0.055 0.000 1.093 40 I HN -0.115 nan 8.210 nan 0.000 0.421 41 R N 0.347 120.869 120.500 0.037 0.000 2.113 41 R HA -0.252 4.088 4.340 -0.000 0.000 0.244 41 R C 2.329 178.673 176.300 0.072 0.000 1.142 41 R CA 2.365 58.441 56.100 -0.041 0.000 0.953 41 R CB -0.647 29.503 30.300 -0.250 0.000 0.860 41 R HN 0.468 nan 8.270 nan 0.000 0.438 42 F N 1.707 121.691 119.950 0.056 0.000 1.997 42 F HA -0.292 4.235 4.527 -0.000 0.000 0.296 42 F C 2.517 178.284 175.800 -0.055 0.000 1.160 42 F CA 2.199 60.168 58.000 -0.051 0.000 1.176 42 F CB -0.937 37.566 39.000 -0.828 0.000 0.964 42 F HN 0.037 nan 8.300 nan 0.000 0.484 43 Q N 1.015 120.698 119.800 -0.195 0.000 2.156 43 Q HA -0.292 4.048 4.340 -0.000 0.000 0.211 43 Q C 1.941 177.905 176.000 -0.061 0.000 0.995 43 Q CA 2.253 57.936 55.803 -0.200 0.000 0.877 43 Q CB -0.949 27.842 28.738 0.088 0.000 0.920 43 Q HN 0.552 nan 8.270 nan 0.000 0.416 44 N N -0.761 117.934 118.700 -0.007 0.000 2.007 44 N HA -0.181 4.559 4.740 -0.000 0.000 0.197 44 N C 1.425 176.937 175.510 0.004 0.000 1.050 44 N CA 1.469 54.541 53.050 0.037 0.000 0.856 44 N CB -0.604 37.884 38.487 0.002 0.000 1.050 44 N HN 0.268 nan 8.380 nan 0.000 0.423 45 L N 0.265 121.446 121.223 -0.070 0.000 2.129 45 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 45 L C 1.645 178.420 176.870 -0.158 0.000 1.087 45 L CA 1.102 55.904 54.840 -0.064 0.000 0.757 45 L CB -0.246 41.820 42.059 0.012 0.000 0.896 45 L HN 0.100 nan 8.230 nan 0.000 0.434 46 V N -2.084 117.606 119.914 -0.372 0.000 3.305 46 V HA -0.191 3.929 4.120 -0.000 0.000 0.269 46 V C 1.591 177.376 176.094 -0.515 0.000 1.157 46 V CA 1.496 63.499 62.300 -0.495 0.000 1.157 46 V CB -1.296 30.068 31.823 -0.765 0.000 0.772 46 V HN 0.564 nan 8.190 nan 0.000 0.498 47 H N -0.602 118.385 119.070 -0.139 0.000 2.594 47 H HA 0.084 4.640 4.556 -0.000 0.000 0.274 47 H C 2.340 177.635 175.328 -0.055 0.000 0.982 47 H CA 1.006 57.002 56.048 -0.086 0.000 1.228 47 H CB -0.316 29.399 29.762 -0.078 0.000 1.447 47 H HN 0.283 nan 8.280 nan 0.000 0.485 48 T N 0.805 115.401 114.554 0.070 0.000 2.555 48 T HA -0.208 4.142 4.350 -0.000 0.000 0.264 48 T C 0.992 175.710 174.700 0.031 0.000 1.083 48 T CA 1.735 63.859 62.100 0.040 0.000 1.179 48 T CB -0.510 68.374 68.868 0.027 0.000 0.863 48 T HN 0.242 nan 8.240 nan 0.000 0.412 49 N N 1.284 119.998 118.700 0.024 0.000 2.408 49 N HA 0.159 4.899 4.740 -0.000 0.000 0.280 49 N C 0.733 176.261 175.510 0.029 0.000 1.002 49 N CA -0.689 52.389 53.050 0.046 0.000 0.907 49 N CB 1.359 39.895 38.487 0.081 0.000 1.161 49 N HN 0.461 nan 8.380 nan 0.000 0.488 50 Q N 3.173 122.999 119.800 0.044 0.000 2.331 50 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 50 Q C 1.004 177.020 176.000 0.027 0.000 0.944 50 Q CA 0.555 56.365 55.803 0.012 0.000 0.892 50 Q CB -0.322 28.425 28.738 0.014 0.000 0.983 50 Q HN 0.655 nan 8.270 nan 0.000 0.482 51 F N 2.426 122.344 119.950 -0.054 0.000 2.069 51 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 51 F C 2.319 178.068 175.800 -0.084 0.000 1.113 51 F CA 1.796 59.752 58.000 -0.074 0.000 1.214 51 F CB -0.620 38.324 39.000 -0.093 0.000 0.978 51 F HN 0.171 nan 8.300 nan 0.000 0.474 52 A N 0.161 122.986 122.820 0.009 0.000 1.873 52 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 52 A C 2.237 179.708 177.584 -0.188 0.000 1.193 52 A CA 1.926 53.912 52.037 -0.084 0.000 0.629 52 A CB -1.224 17.785 19.000 0.016 0.000 0.826 52 A HN 0.528 nan 8.150 nan 0.000 0.447 53 Q N -0.350 119.350 119.800 -0.167 0.000 2.096 53 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 53 Q C 2.171 178.041 176.000 -0.217 0.000 0.993 53 Q CA 2.138 57.826 55.803 -0.193 0.000 0.862 53 Q CB -1.231 27.407 28.738 -0.167 0.000 0.915 53 Q HN 0.634 nan 8.270 nan 0.000 0.416 54 G N 0.368 109.004 108.800 -0.273 0.000 2.553 54 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 54 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 54 G C 1.498 176.148 174.900 -0.416 0.000 1.195 54 G CA 2.088 46.969 45.100 -0.365 0.000 0.779 54 G HN 0.439 nan 8.290 nan 0.000 0.577 55 V N 0.689 120.326 119.914 -0.461 0.000 2.427 55 V HA -0.022 4.098 4.120 -0.000 0.000 0.248 55 V C 2.378 178.441 176.094 -0.050 0.000 1.051 55 V CA 1.863 64.018 62.300 -0.241 0.000 1.048 55 V CB -0.298 31.401 31.823 -0.208 0.000 0.666 55 V HN 0.341 nan 8.190 nan 0.000 0.456 56 L N 1.376 122.554 121.223 -0.074 0.000 2.013 56 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 56 L C 2.494 179.334 176.870 -0.050 0.000 1.073 56 L CA 2.906 57.749 54.840 0.005 0.000 0.753 56 L CB -1.684 40.380 42.059 0.009 0.000 0.890 56 L HN 0.466 nan 8.230 nan 0.000 0.432 57 G N -0.747 107.975 108.800 -0.130 0.000 2.418 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 57 G C 1.392 176.164 174.900 -0.213 0.000 1.158 57 G CA 0.633 45.640 45.100 -0.156 0.000 0.771 57 G HN 0.590 nan 8.290 nan 0.000 0.545 58 Q N 0.695 120.294 119.800 -0.335 0.000 2.124 58 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 58 Q C 2.982 178.623 176.000 -0.599 0.000 0.977 58 Q CA 1.737 57.184 55.803 -0.594 0.000 0.850 58 Q CB -0.298 27.846 28.738 -0.991 0.000 0.901 58 Q HN 0.653 nan 8.270 nan 0.000 0.429 59 S N 0.627 116.174 115.700 -0.256 0.000 2.355 59 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 59 S C 1.946 176.514 174.600 -0.053 0.000 1.031 59 S CA 1.094 59.301 58.200 0.013 0.000 0.993 59 S CB -0.293 63.039 63.200 0.220 0.000 0.859 59 S HN 0.292 nan 8.310 nan 0.000 0.453 60 Q N -0.063 119.704 119.800 -0.055 0.000 2.197 60 Q HA -0.176 4.164 4.340 -0.000 0.000 0.207 60 Q C 2.170 178.139 176.000 -0.052 0.000 0.984 60 Q CA 1.944 57.719 55.803 -0.048 0.000 0.869 60 Q CB -0.250 28.464 28.738 -0.039 0.000 0.906 60 Q HN 0.806 nan 8.270 nan 0.000 0.426 61 H N -0.333 118.620 119.070 -0.194 0.000 2.273 61 H HA 0.007 4.563 4.556 -0.000 0.000 0.317 61 H C 2.030 177.232 175.328 -0.209 0.000 1.062 61 H CA 0.981 56.903 56.048 -0.210 0.000 1.419 61 H CB -0.060 29.550 29.762 -0.253 0.000 1.442 61 H HN 0.149 nan 8.280 nan 0.000 0.542 62 L N 0.447 121.486 121.223 -0.306 0.000 2.043 62 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 62 L C 3.048 179.878 176.870 -0.067 0.000 1.075 62 L CA 1.266 55.940 54.840 -0.277 0.000 0.752 62 L CB -0.571 41.276 42.059 -0.353 0.000 0.891 62 L HN 0.375 nan 8.230 nan 0.000 0.432 63 C N -0.630 118.656 119.300 -0.024 0.000 2.443 63 C HA -0.093 4.367 4.460 -0.000 0.000 0.290 63 C C 2.410 177.416 174.990 0.027 0.000 1.476 63 C CA 1.512 60.566 59.018 0.060 0.000 1.772 63 C CB -1.491 26.289 27.740 0.068 0.000 1.714 63 C HN 0.795 nan 8.230 nan 0.000 0.562 64 T N -5.442 109.084 114.554 -0.046 0.000 3.236 64 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 64 T C 1.329 175.953 174.700 -0.127 0.000 0.912 64 T CA 0.774 62.837 62.100 -0.061 0.000 0.946 64 T CB -0.577 68.238 68.868 -0.088 0.000 1.241 64 T HN 0.096 nan 8.240 nan 0.000 0.513 65 V N 0.566 120.301 119.914 -0.298 0.000 2.428 65 V HA -0.215 3.905 4.120 -0.000 0.000 0.255 65 V C 2.058 177.977 176.094 -0.291 0.000 1.080 65 V CA 1.801 63.842 62.300 -0.433 0.000 1.083 65 V CB -1.553 29.829 31.823 -0.735 0.000 0.665 65 V HN 0.605 nan 8.190 nan 0.000 0.461 66 Y N -0.541 119.754 120.300 -0.007 0.000 2.490 66 Y HA 0.161 4.711 4.550 -0.000 0.000 0.281 66 Y C 0.997 176.992 175.900 0.158 0.000 1.174 66 Y CA 0.085 58.260 58.100 0.125 0.000 1.295 66 Y CB 0.201 38.720 38.460 0.099 0.000 1.062 66 Y HN 0.298 nan 8.280 nan 0.000 0.522 67 D N 1.392 121.921 120.400 0.216 0.000 2.540 67 D HA 0.073 4.713 4.640 -0.000 0.000 0.251 67 D C -0.653 175.710 176.300 0.105 0.000 1.159 67 D CA 0.038 54.182 54.000 0.240 0.000 0.974 67 D CB -0.182 40.682 40.800 0.107 0.000 0.996 67 D HN 0.421 nan 8.370 nan 0.000 0.512 68 N N 1.502 120.343 118.700 0.235 0.000 2.571 68 N HA 0.151 4.891 4.740 -0.000 0.000 0.286 68 N C -2.545 173.096 175.510 0.218 0.000 1.138 68 N CA -1.609 51.414 53.050 -0.044 0.000 0.859 68 N CB 2.478 40.647 38.487 -0.530 0.000 1.414 68 N HN -0.209 nan 8.380 nan 0.000 0.529 69 P HA 0.043 nan 4.420 nan 0.000 0.236 69 P C 0.973 178.365 177.300 0.153 0.000 1.177 69 P CA 0.498 63.656 63.100 0.096 0.000 0.773 69 P CB 0.325 31.978 31.700 -0.079 0.000 0.878 70 S N -0.946 114.808 115.700 0.090 0.000 2.348 70 S HA -0.178 4.291 4.470 -0.000 0.000 0.221 70 S C 1.613 176.367 174.600 0.255 0.000 1.033 70 S CA 0.914 59.182 58.200 0.114 0.000 1.010 70 S CB -1.535 61.696 63.200 0.052 0.000 0.891 70 S HN 0.122 nan 8.310 nan 0.000 0.442 71 W N 2.664 124.008 121.300 0.074 0.000 2.333 71 W HA -0.064 4.596 4.660 -0.000 0.000 0.316 71 W C 2.624 179.143 176.519 -0.001 0.000 1.215 71 W CA 0.791 58.140 57.345 0.007 0.000 1.278 71 W CB -1.626 27.793 29.460 -0.068 0.000 1.154 71 W HN 0.513 nan 8.180 nan 0.000 0.486 72 H N -0.268 118.945 119.070 0.239 0.000 2.353 72 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 72 H C 2.277 177.631 175.328 0.043 0.000 1.103 72 H CA 2.332 58.446 56.048 0.109 0.000 1.293 72 H CB -0.854 28.943 29.762 0.057 0.000 1.372 72 H HN 0.153 nan 8.280 nan 0.000 0.501 73 S N 0.613 116.425 115.700 0.187 0.000 2.387 73 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 73 S C 2.173 176.821 174.600 0.079 0.000 1.026 73 S CA 0.696 58.951 58.200 0.092 0.000 0.972 73 S CB -0.388 62.856 63.200 0.073 0.000 0.814 73 S HN 0.057 nan 8.310 nan 0.000 0.477 74 I N 2.378 123.015 120.570 0.111 0.000 2.163 74 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 74 I C 2.722 178.879 176.117 0.066 0.000 1.085 74 I CA 0.993 62.349 61.300 0.092 0.000 1.347 74 I CB -1.015 37.050 38.000 0.109 0.000 1.044 74 I HN 0.377 nan 8.210 nan 0.000 0.408 75 V N 0.233 120.175 119.914 0.047 0.000 2.358 75 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 75 V C 2.283 178.382 176.094 0.009 0.000 1.047 75 V CA 1.559 63.868 62.300 0.015 0.000 1.035 75 V CB -0.289 31.517 31.823 -0.029 0.000 0.658 75 V HN 0.377 nan 8.190 nan 0.000 0.452 76 L N -0.247 120.970 121.223 -0.010 0.000 2.083 76 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 76 L C 2.685 179.554 176.870 -0.001 0.000 1.083 76 L CA 2.098 56.907 54.840 -0.052 0.000 0.752 76 L CB -0.581 41.411 42.059 -0.111 0.000 0.899 76 L HN 0.400 nan 8.230 nan 0.000 0.433 77 E N -0.142 120.074 120.200 0.027 0.000 2.033 77 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 77 E C 2.075 178.719 176.600 0.074 0.000 1.011 77 E CA 2.300 58.730 56.400 0.049 0.000 0.815 77 E CB -0.161 29.573 29.700 0.057 0.000 0.755 77 E HN 0.401 nan 8.360 nan 0.000 0.451 78 T N 0.788 115.397 114.554 0.091 0.000 2.777 78 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 78 T C 0.936 175.756 174.700 0.199 0.000 1.040 78 T CA 0.444 62.636 62.100 0.153 0.000 1.141 78 T CB -0.188 68.790 68.868 0.183 0.000 0.868 78 T HN -0.006 nan 8.240 nan 0.000 0.444 79 L N 1.903 123.198 121.223 0.119 0.000 2.473 79 L HA 0.199 4.539 4.340 -0.000 0.000 0.268 79 L C 0.595 177.519 176.870 0.091 0.000 1.215 79 L CA -0.420 54.489 54.840 0.115 0.000 0.823 79 L CB 0.078 42.134 42.059 -0.005 0.000 1.099 79 L HN 0.066 nan 8.230 nan 0.000 0.483 80 D N 1.308 121.731 120.400 0.040 0.000 2.563 80 D HA 0.166 4.806 4.640 -0.000 0.000 0.222 80 D C 1.078 177.317 176.300 -0.101 0.000 1.145 80 D CA -0.007 53.998 54.000 0.010 0.000 1.001 80 D CB 0.221 41.087 40.800 0.110 0.000 1.049 80 D HN 0.381 nan 8.370 nan 0.000 0.515 81 L N 1.331 122.548 121.223 -0.010 0.000 2.189 81 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 81 L C 1.637 178.592 176.870 0.141 0.000 1.097 81 L CA 0.828 55.709 54.840 0.067 0.000 0.764 81 L CB -0.144 42.013 42.059 0.162 0.000 0.900 81 L HN 0.288 nan 8.230 nan 0.000 0.436 82 D N -0.069 120.388 120.400 0.095 0.000 2.081 82 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 82 D C 1.961 178.309 176.300 0.081 0.000 0.986 82 D CA 1.143 55.205 54.000 0.105 0.000 0.837 82 D CB -0.305 40.541 40.800 0.076 0.000 0.985 82 D HN 0.080 nan 8.370 nan 0.000 0.448 83 L N 0.950 122.193 121.223 0.034 0.000 2.013 83 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 83 L C 2.146 178.997 176.870 -0.032 0.000 1.073 83 L CA 1.508 56.363 54.840 0.024 0.000 0.753 83 L CB -0.750 41.340 42.059 0.052 0.000 0.890 83 L HN 0.138 nan 8.230 nan 0.000 0.432 84 I N -1.659 118.811 120.570 -0.166 0.000 2.091 84 I HA -0.411 3.759 4.170 -0.000 0.000 0.239 84 I C 2.323 178.345 176.117 -0.159 0.000 1.061 84 I CA 2.146 63.289 61.300 -0.261 0.000 1.317 84 I CB -0.629 37.098 38.000 -0.455 0.000 1.031 84 I HN 0.245 nan 8.210 nan 0.000 0.401 85 Y N 0.721 121.025 120.300 0.007 0.000 2.200 85 Y HA -0.291 4.259 4.550 -0.000 0.000 0.290 85 Y C 2.619 178.547 175.900 0.048 0.000 1.137 85 Y CA 1.652 59.782 58.100 0.051 0.000 1.163 85 Y CB -0.309 38.198 38.460 0.079 0.000 0.988 85 Y HN 0.100 nan 8.280 nan 0.000 0.518 86 K N 0.841 121.357 120.400 0.193 0.000 2.071 86 K HA -0.292 4.028 4.320 -0.000 0.000 0.217 86 K C 1.555 178.211 176.600 0.093 0.000 1.054 86 K CA 2.401 58.761 56.287 0.122 0.000 0.937 86 K CB -0.393 32.162 32.500 0.091 0.000 0.719 86 K HN 0.172 nan 8.250 nan 0.000 0.454 87 N N -0.009 118.730 118.700 0.065 0.000 2.135 87 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 87 N C 1.846 177.375 175.510 0.031 0.000 1.027 87 N CA 1.652 54.730 53.050 0.047 0.000 0.849 87 N CB -0.363 38.147 38.487 0.038 0.000 1.002 87 N HN 0.121 nan 8.380 nan 0.000 0.425 88 V N 1.966 121.883 119.914 0.005 0.000 2.469 88 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 88 V C 1.631 177.707 176.094 -0.030 0.000 1.064 88 V CA 1.598 63.853 62.300 -0.075 0.000 1.066 88 V CB -0.440 31.273 31.823 -0.184 0.000 0.667 88 V HN 0.196 nan 8.190 nan 0.000 0.461 89 D N -0.241 120.225 120.400 0.111 0.000 2.183 89 D HA -0.120 4.520 4.640 -0.000 0.000 0.203 89 D C 2.157 178.529 176.300 0.120 0.000 0.969 89 D CA 1.067 55.176 54.000 0.181 0.000 0.842 89 D CB -0.063 40.846 40.800 0.182 0.000 0.957 89 D HN 0.447 nan 8.370 nan 0.000 0.484 90 K N 0.858 121.300 120.400 0.071 0.000 2.002 90 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 90 K C 1.799 178.403 176.600 0.006 0.000 1.048 90 K CA 1.250 57.562 56.287 0.042 0.000 0.930 90 K CB 0.113 32.639 32.500 0.042 0.000 0.714 90 K HN -0.172 nan 8.250 nan 0.000 0.438 91 E N -0.521 119.668 120.200 -0.018 0.000 2.358 91 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 91 E C 1.351 177.745 176.600 -0.343 0.000 1.010 91 E CA 0.478 56.836 56.400 -0.070 0.000 0.856 91 E CB -0.059 29.678 29.700 0.062 0.000 0.795 91 E HN 0.366 nan 8.360 nan 0.000 0.504 92 F N -0.237 119.408 119.950 -0.509 0.000 2.149 92 F HA 0.010 4.537 4.527 -0.000 0.000 0.294 92 F C 2.075 177.717 175.800 -0.264 0.000 1.095 92 F CA 0.924 58.579 58.000 -0.575 0.000 1.276 92 F CB -0.088 38.751 39.000 -0.268 0.000 1.023 92 F HN 0.101 nan 8.300 nan 0.000 0.480 93 A N 0.438 123.208 122.820 -0.082 0.000 1.948 93 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 93 A C 2.140 179.639 177.584 -0.142 0.000 1.177 93 A CA 2.002 53.978 52.037 -0.101 0.000 0.636 93 A CB -0.701 18.293 19.000 -0.009 0.000 0.815 93 A HN 0.435 nan 8.150 nan 0.000 0.449 94 K N -0.096 120.231 120.400 -0.122 0.000 2.026 94 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 94 K C 0.631 177.164 176.600 -0.111 0.000 1.048 94 K CA 0.996 57.231 56.287 -0.085 0.000 0.929 94 K CB -0.321 32.158 32.500 -0.035 0.000 0.713 94 K HN 0.624 nan 8.250 nan 0.000 0.439 95 D N -0.480 119.808 120.400 -0.187 0.000 2.449 95 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 95 D C -0.191 175.989 176.300 -0.200 0.000 1.149 95 D CA 0.560 54.468 54.000 -0.153 0.000 0.878 95 D CB 0.767 41.445 40.800 -0.204 0.000 1.198 95 D HN 0.240 nan 8.370 nan 0.000 0.446 96 G N 2.215 110.953 108.800 -0.104 0.000 4.370 96 G HA2 0.058 4.018 3.960 -0.000 0.000 0.295 96 G HA3 0.058 4.018 3.960 -0.000 0.000 0.295 96 G C 0.108 174.982 174.900 -0.043 0.000 1.312 96 G CA -0.352 44.688 45.100 -0.101 0.000 0.845 96 G HN 0.553 nan 8.290 nan 0.000 0.531 97 H N 1.971 120.992 119.070 -0.081 0.000 2.272 97 H HA 0.389 4.945 4.556 -0.000 0.000 0.320 97 H C 1.110 176.456 175.328 0.031 0.000 1.072 97 H CA 1.444 57.490 56.048 -0.003 0.000 1.458 97 H CB 0.928 30.680 29.762 -0.015 0.000 1.456 97 H HN 0.421 nan 8.280 nan 0.000 0.551 98 A N 1.301 124.241 122.820 0.200 0.000 2.709 98 A HA 0.332 4.651 4.320 -0.000 0.000 0.332 98 A C 0.616 178.259 177.584 0.098 0.000 1.241 98 A CA 0.321 52.465 52.037 0.177 0.000 0.782 98 A CB 0.316 19.513 19.000 0.330 0.000 1.109 98 A HN 0.598 nan 8.150 nan 0.000 0.472 99 E N 1.042 121.279 120.200 0.063 0.000 4.392 99 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 99 E C 0.767 177.399 176.600 0.054 0.000 1.348 99 E CA 2.364 58.793 56.400 0.048 0.000 2.200 99 E CB -1.450 28.283 29.700 0.054 0.000 1.923 99 E HN 1.729 nan 8.360 nan 0.000 0.270 100 G N 0.191 109.038 108.800 0.077 0.000 3.582 100 G HA2 0.488 4.448 3.960 -0.000 0.000 0.302 100 G HA3 0.488 4.448 3.960 -0.000 0.000 0.302 100 G C -1.271 173.694 174.900 0.108 0.000 1.418 100 G CA -0.317 44.837 45.100 0.089 0.000 0.718 100 G HN 0.173 nan 8.290 nan 0.000 0.479 101 E N 0.299 120.573 120.200 0.124 0.000 2.369 101 E HA 0.331 4.681 4.350 -0.000 0.000 0.270 101 E C 0.360 177.038 176.600 0.130 0.000 0.909 101 E CA -1.049 55.429 56.400 0.131 0.000 0.775 101 E CB 1.465 31.239 29.700 0.124 0.000 1.270 101 E HN 0.110 nan 8.360 nan 0.000 0.445 102 N N 1.442 120.249 118.700 0.177 0.000 2.635 102 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 102 N C 1.509 177.135 175.510 0.195 0.000 1.155 102 N CA 0.138 53.308 53.050 0.201 0.000 0.927 102 N CB -0.186 38.449 38.487 0.245 0.000 0.976 102 N HN 0.513 nan 8.380 nan 0.000 0.448 103 I N -0.137 120.409 120.570 -0.041 0.000 2.502 103 I HA -0.361 3.809 4.170 -0.000 0.000 0.258 103 I C 1.902 178.183 176.117 0.273 0.000 1.172 103 I CA 1.055 62.255 61.300 -0.167 0.000 1.430 103 I CB -0.082 37.479 38.000 -0.732 0.000 1.086 103 I HN 0.136 nan 8.210 nan 0.000 0.440 104 Y N 0.963 121.354 120.300 0.151 0.000 2.193 104 Y HA -0.364 4.186 4.550 -0.000 0.000 0.285 104 Y C 2.753 178.690 175.900 0.062 0.000 1.166 104 Y CA 2.411 60.458 58.100 -0.089 0.000 1.181 104 Y CB -0.428 37.686 38.460 -0.578 0.000 0.976 104 Y HN 0.226 nan 8.280 nan 0.000 0.520 105 T N -1.100 113.609 114.554 0.258 0.000 2.995 105 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 105 T C 1.439 176.200 174.700 0.102 0.000 1.091 105 T CA 1.624 63.846 62.100 0.203 0.000 1.128 105 T CB -0.400 68.638 68.868 0.284 0.000 0.891 105 T HN 0.379 nan 8.240 nan 0.000 0.492 106 D N 0.133 120.622 120.400 0.148 0.000 2.097 106 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 106 D C 1.664 177.768 176.300 -0.327 0.000 0.989 106 D CA 1.294 55.288 54.000 -0.009 0.000 0.827 106 D CB -0.534 40.237 40.800 -0.050 0.000 0.966 106 D HN 0.527 nan 8.370 nan 0.000 0.456 107 Y N 0.511 120.659 120.300 -0.254 0.000 2.165 107 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 107 Y C 2.235 177.931 175.900 -0.340 0.000 1.155 107 Y CA 0.556 58.472 58.100 -0.306 0.000 1.164 107 Y CB -0.501 37.771 38.460 -0.314 0.000 0.978 107 Y HN -0.029 nan 8.280 nan 0.000 0.513 108 L N -0.500 120.577 121.223 -0.243 0.000 1.971 108 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 108 L C 2.261 178.948 176.870 -0.307 0.000 1.072 108 L CA 1.577 56.234 54.840 -0.304 0.000 0.758 108 L CB -1.081 40.826 42.059 -0.253 0.000 0.889 108 L HN 0.047 nan 8.230 nan 0.000 0.433 109 V N 0.147 119.884 119.914 -0.296 0.000 2.231 109 V HA -0.403 3.717 4.120 -0.000 0.000 0.250 109 V C 2.663 178.721 176.094 -0.060 0.000 1.058 109 V CA 2.509 64.673 62.300 -0.226 0.000 1.022 109 V CB -0.780 30.910 31.823 -0.222 0.000 0.640 109 V HN 0.515 nan 8.190 nan 0.000 0.445 110 K N -0.409 119.901 120.400 -0.150 0.000 2.074 110 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 110 K C 2.183 178.771 176.600 -0.020 0.000 1.048 110 K CA 1.899 58.116 56.287 -0.117 0.000 0.926 110 K CB -0.225 32.083 32.500 -0.320 0.000 0.713 110 K HN 0.493 nan 8.250 nan 0.000 0.444 111 E N 1.182 121.350 120.200 -0.053 0.000 2.047 111 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 111 E C 1.816 178.447 176.600 0.052 0.000 0.987 111 E CA 0.873 57.269 56.400 -0.007 0.000 0.799 111 E CB -0.140 29.519 29.700 -0.068 0.000 0.752 111 E HN 0.003 nan 8.360 nan 0.000 0.449 112 L N 0.437 121.643 121.223 -0.028 0.000 2.081 112 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 112 L C 2.298 179.413 176.870 0.408 0.000 1.080 112 L CA 1.219 56.118 54.840 0.097 0.000 0.754 112 L CB -1.379 40.584 42.059 -0.160 0.000 0.893 112 L HN 0.306 nan 8.230 nan 0.000 0.433 113 L N 0.015 121.427 121.223 0.316 0.000 2.012 113 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 113 L C 2.854 179.838 176.870 0.191 0.000 1.073 113 L CA 2.040 56.991 54.840 0.184 0.000 0.748 113 L CB -0.802 41.338 42.059 0.134 0.000 0.891 113 L HN 0.432 nan 8.230 nan 0.000 0.431 114 R N -2.125 118.490 120.500 0.192 0.000 2.075 114 R HA -0.198 4.142 4.340 -0.000 0.000 0.226 114 R C 2.356 178.803 176.300 0.244 0.000 1.114 114 R CA 1.462 57.674 56.100 0.187 0.000 0.972 114 R CB -1.447 28.937 30.300 0.139 0.000 0.869 114 R HN 0.298 nan 8.270 nan 0.000 0.437 115 Y N 0.693 121.094 120.300 0.168 0.000 2.128 115 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 115 Y C 1.861 177.934 175.900 0.289 0.000 1.154 115 Y CA 1.772 59.986 58.100 0.190 0.000 1.149 115 Y CB -0.527 38.020 38.460 0.145 0.000 0.976 115 Y HN 0.121 nan 8.280 nan 0.000 0.505 116 F N 1.127 121.166 119.950 0.148 0.000 2.102 116 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 116 F C 2.438 178.274 175.800 0.060 0.000 1.105 116 F CA 2.293 60.335 58.000 0.069 0.000 1.239 116 F CB -0.568 38.519 39.000 0.145 0.000 0.991 116 F HN 0.108 nan 8.300 nan 0.000 0.474 117 K N -0.143 120.402 120.400 0.243 0.000 2.031 117 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 117 K C 2.109 178.813 176.600 0.173 0.000 1.049 117 K CA 1.566 58.037 56.287 0.306 0.000 0.939 117 K CB -0.339 32.388 32.500 0.379 0.000 0.717 117 K HN 0.183 nan 8.250 nan 0.000 0.438 118 Q N 0.112 119.977 119.800 0.110 0.000 2.062 118 Q HA -0.041 4.299 4.340 -0.000 0.000 0.196 118 Q C 1.107 177.103 176.000 -0.006 0.000 0.967 118 Q CA 1.953 57.796 55.803 0.065 0.000 0.832 118 Q CB 0.275 29.060 28.738 0.078 0.000 0.899 118 Q HN 0.433 nan 8.270 nan 0.000 0.442 119 D N -1.503 118.841 120.400 -0.093 0.000 2.490 119 D HA -0.007 4.633 4.640 -0.000 0.000 0.244 119 D C 1.282 177.429 176.300 -0.255 0.000 0.979 119 D CA 0.265 54.166 54.000 -0.166 0.000 0.924 119 D CB -0.418 40.276 40.800 -0.177 0.000 1.075 119 D HN 0.092 nan 8.370 nan 0.000 0.488 120 F N 0.365 119.975 119.950 -0.567 0.000 2.074 120 F HA 0.154 4.681 4.527 0.000 0.000 0.293 120 F C 0.516 176.124 175.800 -0.320 0.000 1.116 120 F CA 0.836 58.553 58.000 -0.473 0.000 1.212 120 F CB 0.178 38.890 39.000 -0.480 0.000 0.998 120 F HN -0.188 nan 8.300 nan 0.000 0.471 121 F N 0.706 120.258 119.950 -0.664 0.000 2.507 121 F HA 0.359 4.886 4.527 0.000 0.000 0.327 121 F C -0.213 175.327 175.800 -0.434 0.000 1.068 121 F CA -0.983 56.527 58.000 -0.817 0.000 0.965 121 F CB 1.001 38.974 39.000 -1.712 0.000 1.192 121 F HN -0.400 nan 8.300 nan 0.000 0.476 122 K N 4.241 124.303 120.400 -0.563 0.000 2.203 122 K HA 0.134 4.454 4.320 -0.000 0.000 0.251 122 K C -1.386 175.356 176.600 0.237 0.000 0.944 122 K CA -0.649 55.566 56.287 -0.121 0.000 0.829 122 K CB 1.343 33.685 32.500 -0.262 0.000 1.125 122 K HN 0.725 nan 8.250 nan 0.000 0.430 123 W N 5.289 126.750 121.300 0.269 0.000 2.351 123 W HA 0.318 4.978 4.660 -0.000 0.000 0.311 123 W C -1.052 175.448 176.519 -0.032 0.000 1.168 123 W CA -0.807 56.654 57.345 0.193 0.000 1.200 123 W CB 1.105 30.537 29.460 -0.047 0.000 1.221 123 W HN 0.557 nan 8.180 nan 0.000 0.519 124 C N 8.109 127.084 119.300 -0.541 0.000 2.335 124 C HA 0.246 4.706 4.460 -0.000 0.000 0.318 124 C C 0.893 175.624 174.990 -0.432 0.000 1.150 124 C CA -0.580 58.151 59.018 -0.480 0.000 1.466 124 C CB -0.665 26.643 27.740 -0.720 0.000 2.024 124 C HN 0.865 nan 8.230 nan 0.000 0.429 125 N N 3.676 122.327 118.700 -0.081 0.000 2.124 125 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 125 N C 0.175 175.611 175.510 -0.123 0.000 1.050 125 N CA 1.307 54.383 53.050 0.045 0.000 0.848 125 N CB 0.218 38.776 38.487 0.119 0.000 1.027 125 N HN 0.784 nan 8.380 nan 0.000 0.435 126 K N 0.283 120.547 120.400 -0.226 0.000 2.267 126 K HA 0.420 4.740 4.320 -0.000 0.000 0.246 126 K C -2.510 173.738 176.600 -0.588 0.000 0.954 126 K CA -2.012 53.964 56.287 -0.518 0.000 0.824 126 K CB 1.985 34.300 32.500 -0.308 0.000 1.167 126 K HN 0.157 nan 8.250 nan 0.000 0.431 127 P HA 0.051 nan 4.420 nan 0.000 0.273 127 P C -0.877 176.224 177.300 -0.332 0.000 1.250 127 P CA -0.194 62.576 63.100 -0.550 0.000 0.793 127 P CB 0.496 31.907 31.700 -0.482 0.000 1.011 128 D N -0.568 119.692 120.400 -0.233 0.000 2.312 128 D HA 0.122 4.762 4.640 -0.000 0.000 0.248 128 D C -0.282 175.957 176.300 -0.102 0.000 1.086 128 D CA -0.206 53.706 54.000 -0.145 0.000 0.948 128 D CB 0.484 41.210 40.800 -0.124 0.000 1.162 128 D HN 0.274 nan 8.370 nan 0.000 0.446 129 C N 2.935 122.201 119.300 -0.057 0.000 2.442 129 C HA 0.123 4.583 4.460 -0.000 0.000 0.362 129 C C 1.845 176.831 174.990 -0.006 0.000 1.242 129 C CA -0.635 58.376 59.018 -0.011 0.000 1.741 129 C CB -1.727 26.026 27.740 0.022 0.000 2.378 129 C HN 0.530 nan 8.230 nan 0.000 0.549 130 N N 3.406 122.110 118.700 0.007 0.000 2.244 130 N HA -0.239 4.501 4.740 -0.000 0.000 0.183 130 N C 1.484 177.002 175.510 0.013 0.000 1.016 130 N CA 1.744 54.793 53.050 -0.001 0.000 0.866 130 N CB -0.456 38.032 38.487 0.002 0.000 0.980 130 N HN 0.964 nan 8.380 nan 0.000 0.430 131 H N 0.869 119.932 119.070 -0.012 0.000 2.299 131 H HA 0.071 4.627 4.556 -0.000 0.000 0.302 131 H C 1.129 176.450 175.328 -0.012 0.000 1.078 131 H CA 1.548 57.591 56.048 -0.008 0.000 1.323 131 H CB -0.271 29.489 29.762 -0.002 0.000 1.381 131 H HN 0.219 nan 8.280 nan 0.000 0.498 132 C N 0.729 120.014 119.300 -0.026 0.000 2.921 132 C HA 0.322 4.782 4.460 -0.000 0.000 0.270 132 C C 2.011 176.931 174.990 -0.117 0.000 1.509 132 C CA -0.151 58.828 59.018 -0.065 0.000 2.019 132 C CB -0.441 27.320 27.740 0.035 0.000 2.074 132 C HN 0.803 nan 8.230 nan 0.000 0.665 133 G N -0.549 108.205 108.800 -0.078 0.000 2.443 133 G HA2 0.102 4.062 3.960 -0.000 0.000 0.286 133 G HA3 0.102 4.062 3.960 -0.000 0.000 0.286 133 G C 0.682 175.543 174.900 -0.066 0.000 1.393 133 G CA 0.482 45.539 45.100 -0.071 0.000 1.080 133 G HN 0.822 nan 8.290 nan 0.000 0.566 134 Q N -0.999 118.764 119.800 -0.062 0.000 2.287 134 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 134 Q C 1.165 177.126 176.000 -0.064 0.000 0.946 134 Q CA 0.600 56.363 55.803 -0.066 0.000 0.868 134 Q CB -0.103 28.596 28.738 -0.066 0.000 0.967 134 Q HN 0.479 nan 8.270 nan 0.000 0.516 135 N N 1.643 120.311 118.700 -0.054 0.000 2.623 135 N HA 0.026 4.766 4.740 -0.000 0.000 0.263 135 N C -1.271 174.211 175.510 -0.046 0.000 1.218 135 N CA 0.112 53.131 53.050 -0.051 0.000 0.949 135 N CB 0.314 38.775 38.487 -0.043 0.000 1.270 135 N HN 0.161 nan 8.380 nan 0.000 0.507 136 T N -1.025 113.499 114.554 -0.050 0.000 2.821 136 T HA 0.431 4.781 4.350 -0.000 0.000 0.307 136 T C -0.400 174.269 174.700 -0.050 0.000 1.034 136 T CA -0.618 61.459 62.100 -0.039 0.000 0.953 136 T CB 0.060 68.910 68.868 -0.029 0.000 0.968 136 T HN 0.080 nan 8.240 nan 0.000 0.462 137 S N 3.656 119.329 115.700 -0.046 0.000 2.630 137 S HA 0.291 4.761 4.470 -0.000 0.000 0.173 137 S C 0.335 174.919 174.600 -0.027 0.000 1.048 137 S CA -0.780 57.386 58.200 -0.058 0.000 1.172 137 S CB 0.109 63.248 63.200 -0.103 0.000 1.638 137 S HN 0.795 nan 8.310 nan 0.000 0.429 138 E N 0.917 121.115 120.200 -0.004 0.000 2.629 138 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 138 E C -0.101 176.514 176.600 0.025 0.000 0.977 138 E CA 0.026 56.435 56.400 0.014 0.000 1.663 138 E CB -0.936 28.766 29.700 0.004 0.000 2.258 138 E HN 0.457 nan 8.360 nan 0.000 1.079 139 N N 2.157 120.868 118.700 0.018 0.000 2.581 139 N HA 0.040 4.780 4.740 -0.000 0.000 0.230 139 N C -0.159 175.376 175.510 0.041 0.000 1.310 139 N CA 0.438 53.503 53.050 0.025 0.000 0.886 139 N CB -0.241 38.257 38.487 0.018 0.000 1.205 139 N HN 0.115 nan 8.380 nan 0.000 0.488 140 M N 0.838 120.475 119.600 0.061 0.000 2.142 140 M HA 0.222 4.702 4.480 -0.000 0.000 0.299 140 M C -0.500 175.896 176.300 0.160 0.000 0.960 140 M CA -0.420 54.952 55.300 0.121 0.000 0.920 140 M CB 1.500 34.162 32.600 0.104 0.000 1.541 140 M HN 0.067 nan 8.290 nan 0.000 0.429 141 T N 1.092 115.722 114.554 0.127 0.000 2.792 141 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 141 T C -2.738 171.950 174.700 -0.021 0.000 0.990 141 T CA -1.944 60.199 62.100 0.072 0.000 0.960 141 T CB 1.454 70.339 68.868 0.028 0.000 0.939 141 T HN 0.374 nan 8.240 nan 0.000 0.439 142 P HA 0.075 nan 4.420 nan 0.000 0.266 142 P C 0.319 177.462 177.300 -0.262 0.000 1.215 142 P CA -0.417 62.421 63.100 -0.438 0.000 0.763 142 P CB 0.593 32.099 31.700 -0.323 0.000 0.806 143 L N 2.256 123.315 121.223 -0.274 0.000 2.612 143 L HA 0.187 4.527 4.340 -0.000 0.000 0.230 143 L C 1.525 178.311 176.870 -0.140 0.000 1.140 143 L CA 1.118 55.867 54.840 -0.151 0.000 0.896 143 L CB -1.428 40.571 42.059 -0.100 0.000 1.065 143 L HN 0.711 nan 8.230 nan 0.000 0.447 144 G N -0.222 108.464 108.800 -0.190 0.000 2.681 144 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 144 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 144 G C -0.248 174.590 174.900 -0.104 0.000 1.353 144 G CA -0.338 44.686 45.100 -0.126 0.000 0.872 144 G HN 0.224 nan 8.290 nan 0.000 0.557 145 S N 0.262 115.925 115.700 -0.061 0.000 2.690 145 S HA 0.776 5.246 4.470 -0.000 0.000 0.291 145 S C 0.177 174.758 174.600 -0.033 0.000 1.138 145 S CA 0.297 58.471 58.200 -0.043 0.000 1.013 145 S CB 1.577 64.756 63.200 -0.034 0.000 1.053 145 S HN 1.013 nan 8.310 nan 0.000 0.539 146 Q N -0.010 119.773 119.800 -0.029 0.000 2.534 146 Q HA 0.633 4.973 4.340 -0.000 0.000 0.290 146 Q C -0.200 175.788 176.000 -0.019 0.000 0.991 146 Q CA -1.321 54.470 55.803 -0.020 0.000 0.783 146 Q CB 0.724 29.454 28.738 -0.013 0.000 1.470 146 Q HN 0.681 nan 8.270 nan 0.000 0.406 147 G N 1.269 110.062 108.800 -0.011 0.000 2.630 147 G HA2 0.382 4.342 3.960 -0.000 0.000 0.236 147 G HA3 0.382 4.342 3.960 -0.000 0.000 0.236 147 G C -2.391 172.510 174.900 0.002 0.000 1.248 147 G CA -0.601 44.496 45.100 -0.005 0.000 0.844 147 G HN 0.505 nan 8.290 nan 0.000 0.588 148 P HA 0.143 nan 4.420 nan 0.000 0.282 148 P C 0.473 177.802 177.300 0.049 0.000 1.249 148 P CA -0.799 62.323 63.100 0.035 0.000 0.806 148 P CB 0.830 32.569 31.700 0.065 0.000 0.984 149 N N 1.902 120.640 118.700 0.062 0.000 2.627 149 N HA -0.090 4.650 4.740 -0.000 0.000 0.196 149 N C 1.266 176.814 175.510 0.063 0.000 1.268 149 N CA 1.073 54.158 53.050 0.058 0.000 0.904 149 N CB -0.980 37.544 38.487 0.061 0.000 1.016 149 N HN 0.671 nan 8.380 nan 0.000 0.448 150 G N 0.811 109.651 108.800 0.067 0.000 2.779 150 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.230 150 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.230 150 G C 0.861 175.807 174.900 0.077 0.000 1.243 150 G CA 0.457 45.591 45.100 0.057 0.000 0.769 150 G HN 0.437 nan 8.290 nan 0.000 0.516 151 E N 1.583 121.842 120.200 0.098 0.000 2.077 151 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 151 E C 2.384 179.133 176.600 0.249 0.000 0.989 151 E CA 1.707 58.188 56.400 0.136 0.000 0.800 151 E CB -0.244 29.534 29.700 0.130 0.000 0.746 151 E HN 0.850 nan 8.360 nan 0.000 0.452 152 E N -0.463 119.900 120.200 0.270 0.000 2.403 152 E HA 0.093 4.443 4.350 -0.000 0.000 0.188 152 E C 0.843 177.686 176.600 0.405 0.000 1.056 152 E CA 0.051 56.716 56.400 0.441 0.000 0.892 152 E CB 0.306 30.245 29.700 0.398 0.000 1.049 152 E HN -0.067 nan 8.360 nan 0.000 0.465 153 S N 0.849 116.684 115.700 0.226 0.000 2.535 153 S HA 0.092 4.562 4.470 -0.000 0.000 0.214 153 S C 1.468 176.088 174.600 0.033 0.000 0.980 153 S CA -0.241 58.039 58.200 0.134 0.000 0.907 153 S CB 0.190 63.430 63.200 0.067 0.000 0.790 153 S HN 0.191 nan 8.310 nan 0.000 0.510 154 K N 0.596 120.964 120.400 -0.054 0.000 2.160 154 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 154 K C -0.024 176.187 176.600 -0.647 0.000 1.047 154 K CA 1.194 57.222 56.287 -0.431 0.000 0.930 154 K CB -0.059 32.011 32.500 -0.717 0.000 0.720 154 K HN 0.308 nan 8.250 nan 0.000 0.450 155 F N -0.381 119.522 119.950 -0.078 0.000 2.476 155 F HA 0.238 4.765 4.527 -0.000 0.000 0.358 155 F C 0.867 176.652 175.800 -0.024 0.000 1.091 155 F CA -1.130 56.784 58.000 -0.143 0.000 1.131 155 F CB 0.122 38.843 39.000 -0.465 0.000 1.653 155 F HN -0.271 nan 8.300 nan 0.000 0.518 156 N N 0.625 119.452 118.700 0.212 0.000 3.271 156 N HA 0.153 4.893 4.740 -0.000 0.000 0.303 156 N C -1.643 173.985 175.510 0.196 0.000 1.415 156 N CA 0.118 53.262 53.050 0.156 0.000 1.159 156 N CB 0.337 38.881 38.487 0.095 0.000 1.432 156 N HN 0.451 nan 8.380 nan 0.000 0.521 157 C N -0.287 119.157 119.300 0.240 0.000 2.319 157 C HA 0.713 5.173 4.460 -0.000 0.000 0.323 157 C C 1.503 176.542 174.990 0.082 0.000 1.277 157 C CA -0.488 58.654 59.018 0.205 0.000 1.517 157 C CB 0.022 27.976 27.740 0.357 0.000 2.206 157 C HN 0.608 nan 8.230 nan 0.000 0.486 158 G N 2.804 111.615 108.800 0.019 0.000 3.192 158 G HA2 0.437 4.397 3.960 -0.000 0.000 0.239 158 G HA3 0.437 4.397 3.960 -0.000 0.000 0.239 158 G C 0.265 175.151 174.900 -0.024 0.000 1.084 158 G CA 0.698 45.796 45.100 -0.003 0.000 0.784 158 G HN 1.021 nan 8.290 nan 0.000 0.540 159 T N -0.802 113.721 114.554 -0.052 0.000 3.343 159 T HA 0.355 4.705 4.350 -0.000 0.000 0.383 159 T C -2.071 172.546 174.700 -0.138 0.000 1.615 159 T CA -0.340 61.716 62.100 -0.074 0.000 1.153 159 T CB 1.415 70.246 68.868 -0.062 0.000 1.434 159 T HN 0.146 nan 8.240 nan 0.000 0.476 160 V N 4.865 124.712 119.914 -0.112 0.000 2.378 160 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 160 V C 0.228 176.279 176.094 -0.070 0.000 1.016 160 V CA -0.799 61.417 62.300 -0.140 0.000 0.840 160 V CB 1.485 33.257 31.823 -0.085 0.000 0.994 160 V HN 0.914 nan 8.190 nan 0.000 0.431 161 E N 4.135 124.301 120.200 -0.055 0.000 2.316 161 E HA 0.412 4.762 4.350 -0.000 0.000 0.275 161 E C -0.480 176.253 176.600 0.222 0.000 1.029 161 E CA -0.261 56.196 56.400 0.095 0.000 0.871 161 E CB 1.658 31.529 29.700 0.284 0.000 1.022 161 E HN 0.660 nan 8.360 nan 0.000 0.418 162 I N 0.815 121.403 120.570 0.030 0.000 2.530 162 I HA 0.442 4.612 4.170 -0.000 0.000 0.297 162 I C -1.556 174.492 176.117 -0.115 0.000 1.011 162 I CA -0.604 60.752 61.300 0.094 0.000 1.107 162 I CB 0.952 38.972 38.000 0.033 0.000 1.285 162 I HN 0.273 nan 8.210 nan 0.000 0.436 163 Y N 3.773 124.095 120.300 0.036 0.000 2.462 163 Y HA 0.696 5.246 4.550 -0.000 0.000 0.346 163 Y C -0.433 175.476 175.900 0.016 0.000 0.976 163 Y CA -0.831 57.285 58.100 0.026 0.000 1.044 163 Y CB 1.862 40.336 38.460 0.024 0.000 1.230 163 Y HN 0.559 nan 8.280 nan 0.000 0.455 164 K N 1.673 122.147 120.400 0.124 0.000 2.206 164 K HA 0.559 4.879 4.320 -0.000 0.000 0.264 164 K C -1.197 175.454 176.600 0.085 0.000 0.967 164 K CA -0.444 55.888 56.287 0.076 0.000 0.844 164 K CB 1.093 33.611 32.500 0.030 0.000 1.099 164 K HN 0.790 nan 8.250 nan 0.000 0.441 165 C N 4.814 124.153 119.300 0.066 0.000 2.435 165 C HA 0.430 4.890 4.460 -0.000 0.000 0.375 165 C C 0.463 175.475 174.990 0.036 0.000 1.281 165 C CA -0.587 58.464 59.018 0.055 0.000 1.963 165 C CB -0.410 27.362 27.740 0.053 0.000 2.490 165 C HN 0.895 nan 8.230 nan 0.000 0.557 166 N N 2.525 121.245 118.700 0.034 0.000 2.314 166 N HA 0.096 4.836 4.740 -0.000 0.000 0.200 166 N C 1.233 176.754 175.510 0.019 0.000 1.135 166 N CA 0.254 53.318 53.050 0.022 0.000 0.835 166 N CB 0.116 38.616 38.487 0.022 0.000 0.989 166 N HN 0.670 nan 8.380 nan 0.000 0.478 167 R N -0.811 119.704 120.500 0.025 0.000 2.435 167 R HA 0.180 4.520 4.340 -0.000 0.000 0.221 167 R C 1.469 177.786 176.300 0.029 0.000 0.885 167 R CA 0.462 56.578 56.100 0.027 0.000 1.018 167 R CB 0.044 30.364 30.300 0.033 0.000 1.259 167 R HN 0.323 nan 8.270 nan 0.000 0.597 168 C N -3.577 115.737 119.300 0.024 0.000 3.931 168 C HA 0.562 5.022 4.460 -0.000 0.000 0.378 168 C C 1.284 176.244 174.990 -0.051 0.000 1.554 168 C CA 0.078 59.088 59.018 -0.013 0.000 1.926 168 C CB 0.447 28.194 27.740 0.012 0.000 2.837 168 C HN 0.463 nan 8.230 nan 0.000 0.701 169 G N 2.134 110.924 108.800 -0.017 0.000 2.221 169 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 169 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 169 G C -0.464 174.422 174.900 -0.024 0.000 1.041 169 G CA 0.579 45.669 45.100 -0.017 0.000 0.807 169 G HN 0.822 nan 8.290 nan 0.000 0.502 170 N N -0.520 118.168 118.700 -0.021 0.000 2.456 170 N HA 0.580 5.320 4.740 -0.000 0.000 0.296 170 N C 0.587 176.113 175.510 0.027 0.000 1.102 170 N CA -1.046 51.996 53.050 -0.013 0.000 0.924 170 N CB 0.847 39.319 38.487 -0.026 0.000 1.186 170 N HN 0.049 nan 8.380 nan 0.000 0.492 171 I N 1.714 122.302 120.570 0.030 0.000 2.556 171 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 171 I C 0.399 176.557 176.117 0.069 0.000 1.114 171 I CA 0.490 61.822 61.300 0.054 0.000 1.418 171 I CB 0.452 38.477 38.000 0.043 0.000 1.394 171 I HN 0.461 nan 8.210 nan 0.000 0.552 172 T N 7.264 121.877 114.554 0.099 0.000 2.863 172 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 172 T C 0.003 174.784 174.700 0.135 0.000 1.009 172 T CA -0.832 61.321 62.100 0.088 0.000 0.989 172 T CB 1.888 70.787 68.868 0.052 0.000 1.004 172 T HN 0.508 nan 8.240 nan 0.000 0.455 173 R N 1.801 122.367 120.500 0.111 0.000 2.732 173 R HA 0.664 5.004 4.340 -0.000 0.000 0.278 173 R C -1.260 175.148 176.300 0.180 0.000 0.976 173 R CA -0.940 55.248 56.100 0.146 0.000 0.963 173 R CB 1.700 32.050 30.300 0.083 0.000 1.150 173 R HN 0.685 nan 8.270 nan 0.000 0.478 174 F N 2.912 122.858 119.950 -0.005 0.000 2.646 174 F HA 0.410 4.937 4.527 -0.000 0.000 0.364 174 F C -2.692 173.020 175.800 -0.148 0.000 1.137 174 F CA -2.389 55.554 58.000 -0.095 0.000 1.085 174 F CB 2.114 41.060 39.000 -0.091 0.000 1.331 174 F HN 0.338 nan 8.300 nan 0.000 0.472 175 P HA 0.348 nan 4.420 nan 0.000 0.286 175 P C -1.386 175.285 177.300 -1.049 0.000 1.261 175 P CA -0.571 62.109 63.100 -0.699 0.000 0.821 175 P CB 1.315 32.603 31.700 -0.687 0.000 1.013 176 R N 2.341 122.385 120.500 -0.761 0.000 2.233 176 R HA 0.386 4.726 4.340 -0.000 0.000 0.334 176 R C -0.570 175.586 176.300 -0.239 0.000 1.037 176 R CA -0.403 55.352 56.100 -0.575 0.000 0.920 176 R CB 0.108 30.121 30.300 -0.478 0.000 1.137 176 R HN 0.448 nan 8.270 nan 0.000 0.492 177 Y N 0.915 121.174 120.300 -0.069 0.000 2.310 177 Y HA 0.190 4.740 4.550 -0.000 0.000 0.326 177 Y C 1.022 176.938 175.900 0.027 0.000 1.151 177 Y CA -1.105 56.994 58.100 -0.001 0.000 1.195 177 Y CB 1.255 39.718 38.460 0.005 0.000 1.210 177 Y HN 0.491 nan 8.280 nan 0.000 0.483 178 N N -0.137 118.690 118.700 0.212 0.000 2.250 178 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 178 N C -0.686 174.872 175.510 0.080 0.000 1.116 178 N CA -0.089 53.035 53.050 0.122 0.000 0.881 178 N CB 0.446 38.962 38.487 0.049 0.000 1.006 178 N HN 0.475 nan 8.380 nan 0.000 0.491 179 D N 1.809 122.253 120.400 0.074 0.000 2.363 179 D HA 0.039 4.679 4.640 -0.000 0.000 0.263 179 D C -1.721 174.506 176.300 -0.121 0.000 1.258 179 D CA -1.938 52.046 54.000 -0.026 0.000 0.907 179 D CB 1.153 41.978 40.800 0.043 0.000 1.107 179 D HN 0.081 nan 8.370 nan 0.000 0.495 180 P HA -0.079 nan 4.420 nan 0.000 0.221 180 P C 1.482 178.627 177.300 -0.258 0.000 1.150 180 P CA 0.448 63.388 63.100 -0.267 0.000 0.800 180 P CB 0.281 31.711 31.700 -0.451 0.000 0.787 181 I N -0.503 119.836 120.570 -0.385 0.000 2.439 181 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 181 I C 2.142 178.214 176.117 -0.075 0.000 1.139 181 I CA 1.267 62.431 61.300 -0.227 0.000 1.438 181 I CB -1.322 36.546 38.000 -0.220 0.000 1.085 181 I HN -0.032 nan 8.210 nan 0.000 0.427 182 K N 1.728 122.077 120.400 -0.084 0.000 2.057 182 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 182 K C 1.931 178.483 176.600 -0.080 0.000 1.049 182 K CA 1.342 57.523 56.287 -0.175 0.000 0.931 182 K CB -0.564 31.676 32.500 -0.433 0.000 0.714 182 K HN 0.052 nan 8.250 nan 0.000 0.440 183 L N 0.502 121.756 121.223 0.053 0.000 2.127 183 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 183 L C 2.023 179.073 176.870 0.299 0.000 1.089 183 L CA 1.131 56.115 54.840 0.241 0.000 0.757 183 L CB -0.981 41.260 42.059 0.303 0.000 0.899 183 L HN 0.188 nan 8.230 nan 0.000 0.434 184 L N -0.654 120.691 121.223 0.203 0.000 2.349 184 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 184 L C 2.360 179.339 176.870 0.182 0.000 1.130 184 L CA 1.546 56.547 54.840 0.269 0.000 0.791 184 L CB -0.611 41.542 42.059 0.156 0.000 0.918 184 L HN 0.440 nan 8.230 nan 0.000 0.444 185 E N -1.712 118.533 120.200 0.075 0.000 2.228 185 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 185 E C 1.993 178.569 176.600 -0.040 0.000 0.909 185 E CA 1.085 57.488 56.400 0.004 0.000 0.911 185 E CB 0.132 29.815 29.700 -0.029 0.000 0.887 185 E HN 0.475 nan 8.360 nan 0.000 0.481 186 T N -0.680 113.860 114.554 -0.024 0.000 2.746 186 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 186 T C 1.041 175.640 174.700 -0.168 0.000 1.039 186 T CA 1.370 63.441 62.100 -0.048 0.000 1.142 186 T CB -0.184 68.717 68.868 0.056 0.000 0.866 186 T HN 0.170 nan 8.240 nan 0.000 0.444 187 R N 0.822 121.222 120.500 -0.167 0.000 3.532 187 R HA -0.110 4.230 4.340 -0.000 0.000 0.284 187 R C -0.597 174.958 176.300 -1.242 0.000 1.140 187 R CA 1.380 57.183 56.100 -0.494 0.000 0.768 187 R CB -2.040 27.977 30.300 -0.473 0.000 1.252 187 R HN 0.923 nan 8.270 nan 0.000 0.454 188 K N -2.204 117.434 120.400 -1.271 0.000 2.598 188 K HA 0.735 5.055 4.320 -0.000 0.000 0.271 188 K C -0.203 176.132 176.600 -0.442 0.000 0.947 188 K CA -0.666 55.017 56.287 -1.007 0.000 0.854 188 K CB 1.909 34.102 32.500 -0.511 0.000 1.401 188 K HN 0.201 nan 8.250 nan 0.000 0.415 189 G N 1.218 109.926 108.800 -0.154 0.000 2.348 189 G HA2 0.363 4.323 3.960 -0.000 0.000 0.296 189 G HA3 0.363 4.323 3.960 -0.000 0.000 0.296 189 G C -1.509 173.307 174.900 -0.139 0.000 1.258 189 G CA -1.026 44.142 45.100 0.115 0.000 0.868 189 G HN 0.554 nan 8.290 nan 0.000 0.488 190 R N -1.483 118.937 120.500 -0.134 0.000 2.893 190 R HA 0.461 4.801 4.340 -0.000 0.000 0.223 190 R C 2.205 178.470 176.300 -0.059 0.000 1.433 190 R CA -0.029 55.657 56.100 -0.689 0.000 1.063 190 R CB 0.507 30.632 30.300 -0.293 0.000 1.758 190 R HN 0.877 nan 8.270 nan 0.000 0.524 191 C N -0.631 118.744 119.300 0.124 0.000 2.403 191 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 191 C C 2.351 177.563 174.990 0.370 0.000 1.248 191 C CA 0.829 60.089 59.018 0.403 0.000 1.762 191 C CB -1.829 26.193 27.740 0.471 0.000 2.014 191 C HN 0.928 nan 8.230 nan 0.000 0.486 192 G N 2.192 111.171 108.800 0.299 0.000 2.545 192 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 192 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 192 G C 1.624 176.734 174.900 0.350 0.000 1.218 192 G CA 1.379 46.657 45.100 0.296 0.000 0.787 192 G HN 0.786 nan 8.290 nan 0.000 0.571 193 E N 0.062 120.481 120.200 0.366 0.000 2.077 193 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 193 E C 2.248 179.104 176.600 0.428 0.000 0.989 193 E CA 1.085 57.724 56.400 0.397 0.000 0.800 193 E CB -0.676 29.295 29.700 0.450 0.000 0.746 193 E HN 0.627 nan 8.360 nan 0.000 0.452 194 W N 1.559 123.064 121.300 0.342 0.000 2.317 194 W HA -0.239 4.421 4.660 -0.000 0.000 0.318 194 W C 2.859 179.532 176.519 0.256 0.000 1.227 194 W CA 1.645 59.212 57.345 0.370 0.000 1.269 194 W CB -1.097 28.636 29.460 0.456 0.000 1.155 194 W HN 0.247 nan 8.180 nan 0.000 0.484 195 C N 0.189 119.767 119.300 0.463 0.000 2.476 195 C HA -0.168 4.292 4.460 -0.000 0.000 0.278 195 C C 2.683 177.867 174.990 0.324 0.000 1.274 195 C CA 1.575 60.786 59.018 0.322 0.000 1.713 195 C CB -1.656 26.196 27.740 0.187 0.000 2.039 195 C HN 0.425 nan 8.230 nan 0.000 0.484 196 N N 0.839 119.781 118.700 0.403 0.000 2.020 196 N HA -0.179 4.561 4.740 -0.000 0.000 0.200 196 N C 1.708 177.359 175.510 0.235 0.000 1.054 196 N CA 2.465 55.752 53.050 0.396 0.000 0.874 196 N CB -0.985 37.690 38.487 0.314 0.000 1.075 196 N HN 0.636 nan 8.380 nan 0.000 0.446 197 L N -1.021 120.257 121.223 0.092 0.000 2.013 197 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 197 L C 2.233 178.977 176.870 -0.209 0.000 1.073 197 L CA 1.563 56.363 54.840 -0.067 0.000 0.753 197 L CB -0.440 41.525 42.059 -0.157 0.000 0.890 197 L HN 0.231 nan 8.230 nan 0.000 0.432 198 F N 0.293 119.967 119.950 -0.461 0.000 2.234 198 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 198 F C 2.416 178.014 175.800 -0.337 0.000 1.087 198 F CA 1.825 59.442 58.000 -0.637 0.000 1.340 198 F CB -0.332 38.250 39.000 -0.696 0.000 1.031 198 F HN 0.010 nan 8.300 nan 0.000 0.500 199 T N 1.277 115.753 114.554 -0.131 0.000 2.635 199 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 199 T C 2.151 176.610 174.700 -0.400 0.000 1.040 199 T CA 1.879 63.809 62.100 -0.284 0.000 1.156 199 T CB -0.697 67.937 68.868 -0.390 0.000 0.863 199 T HN 0.376 nan 8.240 nan 0.000 0.430 200 L N 0.796 121.844 121.223 -0.292 0.000 2.046 200 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 200 L C 2.262 179.019 176.870 -0.187 0.000 1.077 200 L CA 1.286 56.061 54.840 -0.107 0.000 0.747 200 L CB -0.421 41.717 42.059 0.131 0.000 0.896 200 L HN 0.205 nan 8.230 nan 0.000 0.432 201 I N 0.221 120.604 120.570 -0.312 0.000 2.113 201 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 201 I C 2.629 178.595 176.117 -0.251 0.000 1.064 201 I CA 1.883 62.986 61.300 -0.328 0.000 1.320 201 I CB -1.192 36.408 38.000 -0.665 0.000 1.028 201 I HN 0.393 nan 8.210 nan 0.000 0.406 202 L N 0.393 121.315 121.223 -0.502 0.000 2.012 202 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 202 L C 2.658 179.523 176.870 -0.008 0.000 1.073 202 L CA 1.571 56.207 54.840 -0.341 0.000 0.748 202 L CB -0.595 41.237 42.059 -0.378 0.000 0.891 202 L HN 0.256 nan 8.230 nan 0.000 0.431 203 K N -0.366 120.038 120.400 0.006 0.000 2.209 203 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 203 K C 2.073 178.868 176.600 0.326 0.000 1.048 203 K CA 1.334 57.721 56.287 0.167 0.000 0.940 203 K CB -0.127 32.477 32.500 0.172 0.000 0.729 203 K HN 0.237 nan 8.250 nan 0.000 0.451 204 S N 0.603 116.462 115.700 0.264 0.000 2.507 204 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 204 S C 1.114 175.757 174.600 0.072 0.000 0.988 204 S CA 0.821 59.199 58.200 0.298 0.000 0.944 204 S CB -0.156 63.090 63.200 0.077 0.000 0.762 204 S HN 0.235 nan 8.310 nan 0.000 0.526 205 F N 0.967 120.944 119.950 0.046 0.000 2.693 205 F HA 0.314 4.841 4.527 -0.000 0.000 0.303 205 F C 1.668 177.506 175.800 0.063 0.000 1.097 205 F CA -0.201 57.823 58.000 0.040 0.000 1.330 205 F CB -0.063 38.926 39.000 -0.018 0.000 1.067 205 F HN 0.252 nan 8.300 nan 0.000 0.565 206 G N 1.526 110.456 108.800 0.218 0.000 2.305 206 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 206 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 206 G C -0.030 174.976 174.900 0.177 0.000 1.036 206 G CA -0.281 44.912 45.100 0.156 0.000 0.887 206 G HN 0.109 nan 8.290 nan 0.000 0.505 207 L N 0.183 121.531 121.223 0.208 0.000 2.453 207 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 207 L C 0.734 177.755 176.870 0.251 0.000 1.179 207 L CA -0.786 54.194 54.840 0.234 0.000 0.813 207 L CB 0.720 42.888 42.059 0.182 0.000 1.110 207 L HN 0.144 nan 8.230 nan 0.000 0.466 208 D N 1.208 121.778 120.400 0.283 0.000 2.352 208 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 208 D C -0.809 175.781 176.300 0.483 0.000 1.224 208 D CA 0.130 54.300 54.000 0.283 0.000 0.879 208 D CB 0.761 41.627 40.800 0.110 0.000 1.057 208 D HN 0.110 nan 8.370 nan 0.000 0.491 209 V N 4.221 124.404 119.914 0.447 0.000 2.864 209 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 209 V C 0.331 176.620 176.094 0.325 0.000 1.073 209 V CA -0.844 61.716 62.300 0.432 0.000 0.956 209 V CB 2.545 34.488 31.823 0.200 0.000 1.023 209 V HN 0.368 nan 8.190 nan 0.000 0.435 210 R N 1.204 121.827 120.500 0.205 0.000 2.803 210 R HA 0.518 4.858 4.340 -0.000 0.000 0.276 210 R C -1.801 174.548 176.300 0.082 0.000 0.978 210 R CA -0.793 55.328 56.100 0.035 0.000 0.939 210 R CB 2.573 32.714 30.300 -0.265 0.000 1.179 210 R HN 0.755 nan 8.270 nan 0.000 0.472 211 Y N 2.086 122.386 120.300 0.001 0.000 2.342 211 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 211 Y C -0.900 175.001 175.900 0.003 0.000 0.965 211 Y CA -0.690 57.409 58.100 -0.001 0.000 1.159 211 Y CB 1.354 39.853 38.460 0.065 0.000 1.157 211 Y HN 0.308 nan 8.280 nan 0.000 0.486 212 V N 8.062 127.682 119.914 -0.491 0.000 2.370 212 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 212 V C -1.539 174.105 176.094 -0.749 0.000 1.023 212 V CA -0.622 61.326 62.300 -0.586 0.000 0.857 212 V CB 0.559 31.854 31.823 -0.881 0.000 0.985 212 V HN 0.850 nan 8.190 nan 0.000 0.443 213 W N 7.845 128.927 121.300 -0.363 0.000 2.349 213 W HA 0.474 5.134 4.660 -0.000 0.000 0.309 213 W C -0.227 176.184 176.519 -0.180 0.000 1.083 213 W CA -0.563 56.669 57.345 -0.188 0.000 1.224 213 W CB 0.851 30.425 29.460 0.190 0.000 1.256 213 W HN 0.762 nan 8.180 nan 0.000 0.461 214 N N 5.387 123.579 118.700 -0.847 0.000 2.419 214 N HA 0.145 4.885 4.740 -0.000 0.000 0.277 214 N C 1.231 176.100 175.510 -1.068 0.000 1.006 214 N CA -0.461 52.150 53.050 -0.730 0.000 0.923 214 N CB 1.004 39.410 38.487 -0.135 0.000 1.140 214 N HN 0.771 nan 8.380 nan 0.000 0.488 215 R N 2.034 121.860 120.500 -1.123 0.000 2.159 215 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 215 R C -0.093 176.096 176.300 -0.186 0.000 1.131 215 R CA 1.322 56.983 56.100 -0.732 0.000 0.982 215 R CB 0.122 30.298 30.300 -0.206 0.000 0.868 215 R HN 0.622 nan 8.270 nan 0.000 0.453 216 E N 1.728 121.853 120.200 -0.125 0.000 2.122 216 E HA 0.030 4.380 4.350 -0.000 0.000 0.288 216 E C -0.638 175.989 176.600 0.044 0.000 1.260 216 E CA -0.181 56.223 56.400 0.007 0.000 1.344 216 E CB 0.048 29.767 29.700 0.032 0.000 1.337 216 E HN 0.189 nan 8.360 nan 0.000 0.484 217 D N 1.728 122.167 120.400 0.066 0.000 2.755 217 D HA -0.268 4.372 4.640 -0.000 0.000 0.227 217 D C -1.181 175.254 176.300 0.226 0.000 1.211 217 D CA 1.271 55.357 54.000 0.144 0.000 0.663 217 D CB -1.224 39.666 40.800 0.150 0.000 0.983 217 D HN 0.590 nan 8.370 nan 0.000 0.407 218 H N -1.686 117.408 119.070 0.040 0.000 3.085 218 H HA 0.618 5.174 4.556 -0.000 0.000 0.356 218 H C -1.129 174.250 175.328 0.085 0.000 1.178 218 H CA -0.106 56.001 56.048 0.098 0.000 1.214 218 H CB 1.584 31.381 29.762 0.057 0.000 1.881 218 H HN 0.076 nan 8.280 nan 0.000 0.538 219 V N 1.618 121.248 119.914 -0.474 0.000 3.007 219 V HA 0.888 5.007 4.120 -0.000 0.000 0.311 219 V C -1.192 174.741 176.094 -0.267 0.000 1.120 219 V CA -0.605 61.450 62.300 -0.408 0.000 0.980 219 V CB 1.785 33.425 31.823 -0.305 0.000 1.033 219 V HN 0.978 nan 8.190 nan 0.000 0.429 220 W N 1.292 122.322 121.300 -0.450 0.000 2.894 220 W HA 0.874 5.534 4.660 -0.000 0.000 0.424 220 W C -1.028 175.364 176.519 -0.213 0.000 1.072 220 W CA -0.359 56.842 57.345 -0.240 0.000 1.194 220 W CB 0.311 29.740 29.460 -0.051 0.000 1.471 220 W HN 1.067 nan 8.180 nan 0.000 0.608 221 C N -0.772 118.622 119.300 0.156 0.000 3.154 221 C HA 0.847 5.307 4.460 -0.000 0.000 0.312 221 C C -0.938 174.199 174.990 0.246 0.000 1.349 221 C CA -0.873 58.189 59.018 0.073 0.000 1.518 221 C CB 1.758 29.553 27.740 0.092 0.000 1.934 221 C HN 0.766 nan 8.230 nan 0.000 0.462 222 E N -0.327 120.002 120.200 0.215 0.000 2.238 222 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 222 E C -1.929 175.008 176.600 0.561 0.000 0.887 222 E CA -0.356 56.250 56.400 0.343 0.000 0.769 222 E CB 2.509 32.326 29.700 0.195 0.000 1.187 222 E HN 0.775 nan 8.360 nan 0.000 0.416 223 Y N 1.935 122.517 120.300 0.471 0.000 2.477 223 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 223 Y C -1.841 174.193 175.900 0.223 0.000 0.981 223 Y CA -1.189 57.146 58.100 0.390 0.000 1.033 223 Y CB 1.162 39.741 38.460 0.198 0.000 1.245 223 Y HN 0.555 nan 8.280 nan 0.000 0.455 224 F N 5.357 124.876 119.950 -0.719 0.000 2.368 224 F HA 0.328 4.855 4.527 -0.000 0.000 0.362 224 F C 0.299 175.349 175.800 -1.250 0.000 1.137 224 F CA -0.330 56.952 58.000 -1.197 0.000 1.161 224 F CB 0.533 38.726 39.000 -1.345 0.000 1.265 224 F HN 0.575 nan 8.300 nan 0.000 0.530 225 S N 5.192 120.220 115.700 -1.120 0.000 2.481 225 S HA 0.065 4.535 4.470 -0.000 0.000 0.276 225 S C 1.103 175.712 174.600 0.014 0.000 1.247 225 S CA -0.528 57.400 58.200 -0.454 0.000 1.053 225 S CB 0.333 63.455 63.200 -0.130 0.000 0.925 225 S HN 0.872 nan 8.310 nan 0.000 0.491 226 N N 3.430 122.263 118.700 0.220 0.000 2.171 226 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 226 N C 1.380 177.024 175.510 0.223 0.000 1.021 226 N CA 0.988 54.187 53.050 0.248 0.000 0.854 226 N CB -0.222 38.368 38.487 0.170 0.000 0.994 226 N HN 0.788 nan 8.380 nan 0.000 0.426 227 F N 1.474 121.488 119.950 0.105 0.000 2.171 227 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 227 F C 1.614 177.439 175.800 0.042 0.000 1.090 227 F CA 0.881 58.930 58.000 0.082 0.000 1.293 227 F CB -0.137 38.919 39.000 0.093 0.000 1.013 227 F HN -0.039 nan 8.300 nan 0.000 0.486 228 L N 0.717 121.789 121.223 -0.252 0.000 2.558 228 L HA 0.061 4.401 4.340 -0.000 0.000 0.225 228 L C 0.914 177.631 176.870 -0.255 0.000 1.128 228 L CA 0.430 55.052 54.840 -0.363 0.000 0.868 228 L CB -1.779 40.145 42.059 -0.226 0.000 1.006 228 L HN 0.310 nan 8.230 nan 0.000 0.454 229 N N 1.864 120.486 118.700 -0.130 0.000 2.705 229 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 229 N C -0.215 175.158 175.510 -0.228 0.000 1.008 229 N CA 0.861 53.905 53.050 -0.009 0.000 0.742 229 N CB -0.224 38.270 38.487 0.011 0.000 0.906 229 N HN 0.615 nan 8.380 nan 0.000 0.541 230 R N -1.899 118.085 120.500 -0.859 0.000 2.828 230 R HA 0.181 4.521 4.340 -0.000 0.000 0.280 230 R C -1.185 174.202 176.300 -1.522 0.000 1.020 230 R CA -0.929 54.545 56.100 -1.044 0.000 0.855 230 R CB 0.011 30.062 30.300 -0.414 0.000 1.278 230 R HN -0.011 nan 8.270 nan 0.000 0.495 231 W N 1.028 121.771 121.300 -0.929 0.000 2.209 231 W HA 0.381 5.041 4.660 -0.000 0.000 0.344 231 W C 0.082 176.356 176.519 -0.408 0.000 1.285 231 W CA 0.245 57.246 57.345 -0.572 0.000 1.267 231 W CB 0.735 30.056 29.460 -0.231 0.000 1.167 231 W HN 0.230 nan 8.180 nan 0.000 0.574 232 V N 2.853 122.745 119.914 -0.037 0.000 2.789 232 V HA 0.114 4.234 4.120 -0.000 0.000 0.311 232 V C -0.126 175.993 176.094 0.042 0.000 1.073 232 V CA -1.217 61.009 62.300 -0.123 0.000 0.921 232 V CB 1.710 33.316 31.823 -0.361 0.000 1.009 232 V HN 0.481 nan 8.190 nan 0.000 0.426 233 H N 4.756 123.784 119.070 -0.071 0.000 2.878 233 H HA 0.451 5.007 4.556 -0.000 0.000 0.290 233 H C -0.969 174.338 175.328 -0.034 0.000 1.065 233 H CA 0.075 56.168 56.048 0.075 0.000 1.477 233 H CB 1.382 31.167 29.762 0.038 0.000 1.484 233 H HN 0.493 nan 8.280 nan 0.000 0.504 234 V N 5.838 125.571 119.914 -0.301 0.000 2.444 234 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 234 V C -0.928 175.032 176.094 -0.223 0.000 1.022 234 V CA -0.761 61.360 62.300 -0.298 0.000 0.850 234 V CB 1.703 33.550 31.823 0.041 0.000 0.992 234 V HN 0.842 nan 8.190 nan 0.000 0.426 235 D N 3.986 124.193 120.400 -0.322 0.000 2.308 235 D HA 0.379 5.019 4.640 -0.000 0.000 0.242 235 D C 0.998 177.295 176.300 -0.005 0.000 1.059 235 D CA 0.314 54.309 54.000 -0.007 0.000 0.830 235 D CB 2.599 43.462 40.800 0.105 0.000 1.161 235 D HN 0.748 nan 8.370 nan 0.000 0.494 236 S N 1.517 117.227 115.700 0.016 0.000 2.446 236 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 236 S C 1.953 176.769 174.600 0.360 0.000 1.016 236 S CA 0.277 58.427 58.200 -0.083 0.000 0.943 236 S CB -0.342 62.596 63.200 -0.437 0.000 0.786 236 S HN 0.604 nan 8.310 nan 0.000 0.508 237 C N 1.457 120.968 119.300 0.353 0.000 2.667 237 C HA 0.192 4.652 4.460 -0.000 0.000 0.287 237 C C 1.408 176.390 174.990 -0.012 0.000 1.256 237 C CA 0.025 59.064 59.018 0.034 0.000 1.738 237 C CB -1.372 26.438 27.740 0.115 0.000 2.113 237 C HN 0.491 nan 8.230 nan 0.000 0.470 238 E N 1.336 121.596 120.200 0.101 0.000 2.465 238 E HA -0.009 4.341 4.350 -0.000 0.000 0.260 238 E C 0.299 176.954 176.600 0.091 0.000 0.980 238 E CA 0.367 56.830 56.400 0.104 0.000 0.927 238 E CB 0.096 29.913 29.700 0.196 0.000 0.934 238 E HN 0.423 nan 8.360 nan 0.000 0.459 239 Q N 3.089 122.936 119.800 0.078 0.000 3.181 239 Q HA 0.095 4.435 4.340 -0.000 0.000 0.293 239 Q C -0.950 175.091 176.000 0.069 0.000 1.406 239 Q CA -0.202 55.653 55.803 0.085 0.000 1.026 239 Q CB -0.094 28.706 28.738 0.105 0.000 1.630 239 Q HN 0.387 nan 8.270 nan 0.000 0.553 240 S N 2.007 117.732 115.700 0.041 0.000 2.473 240 S HA 0.513 4.983 4.470 -0.000 0.000 0.307 240 S C -1.148 173.476 174.600 0.039 0.000 1.094 240 S CA -0.769 57.456 58.200 0.041 0.000 1.070 240 S CB 0.981 64.187 63.200 0.010 0.000 1.019 240 S HN 0.458 nan 8.310 nan 0.000 0.480 241 F N 3.914 123.846 119.950 -0.030 0.000 2.402 241 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 241 F C -0.004 175.814 175.800 0.030 0.000 1.123 241 F CA -0.132 57.864 58.000 -0.006 0.000 1.021 241 F CB 0.849 39.854 39.000 0.008 0.000 1.160 241 F HN 0.885 nan 8.300 nan 0.000 0.451 242 D N 4.839 125.061 120.400 -0.296 0.000 3.133 242 D HA -0.208 4.432 4.640 -0.000 0.000 0.239 242 D C -1.118 175.152 176.300 -0.050 0.000 1.136 242 D CA 1.279 55.189 54.000 -0.150 0.000 0.898 242 D CB -0.372 40.344 40.800 -0.140 0.000 0.959 242 D HN 0.774 nan 8.370 nan 0.000 0.415 243 Q N 0.661 120.388 119.800 -0.121 0.000 3.966 243 Q HA 0.253 4.593 4.340 -0.000 0.000 0.198 243 Q C -2.477 172.718 176.000 -1.342 0.000 0.872 243 Q CA -1.274 54.054 55.803 -0.790 0.000 0.767 243 Q CB 1.405 29.637 28.738 -0.843 0.000 1.516 243 Q HN 0.092 nan 8.270 nan 0.000 0.434 244 P HA -0.190 nan 4.420 nan 0.000 0.225 244 P C 0.652 177.490 177.300 -0.770 0.000 1.148 244 P CA 1.150 63.670 63.100 -0.966 0.000 0.779 244 P CB -0.104 31.198 31.700 -0.663 0.000 0.780 245 Y N -2.031 117.981 120.300 -0.479 0.000 2.365 245 Y HA 0.027 4.577 4.550 -0.000 0.000 0.293 245 Y C 2.350 177.981 175.900 -0.448 0.000 1.119 245 Y CA -0.486 57.404 58.100 -0.350 0.000 1.203 245 Y CB -1.748 36.571 38.460 -0.236 0.000 1.026 245 Y HN -0.285 nan 8.280 nan 0.000 0.549 246 I N 0.921 121.014 120.570 -0.796 0.000 2.322 246 I HA -0.470 3.700 4.170 -0.000 0.000 0.235 246 I C 2.211 177.832 176.117 -0.827 0.000 0.967 246 I CA 2.508 63.352 61.300 -0.760 0.000 1.260 246 I CB -1.234 36.078 38.000 -1.147 0.000 0.968 246 I HN 0.273 nan 8.210 nan 0.000 0.398 247 Y N 0.318 120.081 120.300 -0.895 0.000 2.070 247 Y HA -0.172 4.378 4.550 -0.000 0.000 0.279 247 Y C 3.056 178.760 175.900 -0.328 0.000 1.134 247 Y CA 1.569 59.129 58.100 -0.899 0.000 1.113 247 Y CB -1.536 36.414 38.460 -0.850 0.000 0.981 247 Y HN 0.132 nan 8.280 nan 0.000 0.487 248 S N -0.096 115.566 115.700 -0.062 0.000 2.402 248 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 248 S C 1.903 176.520 174.600 0.028 0.000 1.021 248 S CA 1.385 59.595 58.200 0.018 0.000 0.974 248 S CB -0.665 62.553 63.200 0.030 0.000 0.800 248 S HN 0.498 nan 8.310 nan 0.000 0.484 249 I N -1.126 119.454 120.570 0.017 0.000 2.681 249 I HA 0.169 4.339 4.170 -0.000 0.000 0.247 249 I C 1.825 177.982 176.117 0.068 0.000 1.091 249 I CA 0.841 62.161 61.300 0.033 0.000 1.442 249 I CB -0.816 37.186 38.000 0.003 0.000 1.219 249 I HN 0.104 nan 8.210 nan 0.000 0.451 250 N N 0.219 118.969 118.700 0.084 0.000 2.120 250 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 250 N C 1.410 177.097 175.510 0.296 0.000 1.024 250 N CA 1.555 54.700 53.050 0.157 0.000 0.852 250 N CB -0.213 38.377 38.487 0.172 0.000 1.003 250 N HN 0.459 nan 8.380 nan 0.000 0.424 251 W N 0.806 122.099 121.300 -0.013 0.000 2.863 251 W HA 0.166 4.826 4.660 0.000 0.000 0.258 251 W C 0.451 176.959 176.519 -0.018 0.000 1.298 251 W CA -0.351 56.980 57.345 -0.024 0.000 1.451 251 W CB -1.295 28.151 29.460 -0.022 0.000 1.107 251 W HN 0.078 nan 8.180 nan 0.000 0.641 252 N N 0.528 119.359 118.700 0.219 0.000 2.725 252 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 252 N C -0.041 175.546 175.510 0.128 0.000 1.031 252 N CA 0.610 53.734 53.050 0.125 0.000 0.720 252 N CB -0.567 37.968 38.487 0.081 0.000 0.930 252 N HN 0.092 nan 8.380 nan 0.000 0.543 253 K N 1.257 121.754 120.400 0.161 0.000 2.183 253 K HA 0.273 4.593 4.320 -0.000 0.000 0.274 253 K C -0.476 176.176 176.600 0.088 0.000 1.009 253 K CA -0.679 55.695 56.287 0.146 0.000 0.888 253 K CB 0.637 33.273 32.500 0.227 0.000 1.078 253 K HN -0.018 nan 8.250 nan 0.000 0.459 254 K N 3.802 124.243 120.400 0.068 0.000 2.379 254 K HA 0.173 4.493 4.320 -0.000 0.000 0.284 254 K C -0.324 176.305 176.600 0.048 0.000 1.044 254 K CA 0.559 56.875 56.287 0.049 0.000 0.974 254 K CB 0.716 33.240 32.500 0.040 0.000 0.962 254 K HN 0.512 nan 8.250 nan 0.000 0.474 255 M N 1.269 120.893 119.600 0.040 0.000 2.518 255 M HA 0.200 4.680 4.480 -0.000 0.000 0.300 255 M C 0.407 176.718 176.300 0.017 0.000 1.175 255 M CA -0.403 54.920 55.300 0.038 0.000 0.890 255 M CB 2.352 34.987 32.600 0.058 0.000 1.710 255 M HN 0.825 nan 8.290 nan 0.000 0.453 256 S N 1.126 116.839 115.700 0.021 0.000 2.998 256 S HA 0.297 4.767 4.470 -0.000 0.000 0.208 256 S C -0.157 174.372 174.600 -0.118 0.000 0.876 256 S CA -0.049 58.135 58.200 -0.025 0.000 0.836 256 S CB 0.094 63.347 63.200 0.088 0.000 0.817 256 S HN 0.614 nan 8.310 nan 0.000 0.631 257 Y N 0.251 120.551 120.300 0.000 0.000 2.377 257 Y HA 0.638 5.188 4.550 -0.000 0.000 0.339 257 Y C -0.535 175.353 175.900 -0.019 0.000 1.011 257 Y CA -1.068 57.066 58.100 0.056 0.000 1.093 257 Y CB 1.740 40.319 38.460 0.199 0.000 1.201 257 Y HN 0.308 nan 8.280 nan 0.000 0.455 258 C N 5.615 125.037 119.300 0.203 0.000 2.293 258 C HA 0.681 5.141 4.460 -0.000 0.000 0.323 258 C C -0.544 174.552 174.990 0.176 0.000 1.240 258 C CA -0.777 58.315 59.018 0.122 0.000 1.497 258 C CB -1.132 26.741 27.740 0.221 0.000 2.171 258 C HN 0.665 nan 8.230 nan 0.000 0.465 259 I N 2.832 123.519 120.570 0.195 0.000 2.608 259 I HA 0.919 5.089 4.170 -0.000 0.000 0.295 259 I C -0.313 175.758 176.117 -0.076 0.000 1.049 259 I CA -0.376 60.976 61.300 0.087 0.000 1.063 259 I CB 1.709 39.763 38.000 0.090 0.000 1.248 259 I HN 0.609 nan 8.210 nan 0.000 0.424 260 A N 5.685 128.351 122.820 -0.257 0.000 2.337 260 A HA 0.865 5.185 4.320 -0.000 0.000 0.329 260 A C -1.451 175.880 177.584 -0.423 0.000 1.146 260 A CA -0.391 51.506 52.037 -0.234 0.000 0.800 260 A CB 0.494 19.365 19.000 -0.215 0.000 1.220 260 A HN 0.607 nan 8.150 nan 0.000 0.472 261 F N 0.924 120.875 119.950 0.002 0.000 2.507 261 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 261 F C 0.758 176.564 175.800 0.010 0.000 1.116 261 F CA -0.219 57.787 58.000 0.010 0.000 0.930 261 F CB 2.672 41.698 39.000 0.043 0.000 1.146 261 F HN 0.803 nan 8.300 nan 0.000 0.447 262 G N 1.557 110.445 108.800 0.147 0.000 2.690 262 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 262 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 262 G C -0.078 174.895 174.900 0.122 0.000 1.403 262 G CA -1.019 44.157 45.100 0.125 0.000 0.864 262 G HN 0.645 nan 8.290 nan 0.000 0.480 263 K N -1.014 119.465 120.400 0.131 0.000 2.360 263 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 263 K C 0.326 176.968 176.600 0.070 0.000 1.046 263 K CA 1.586 57.931 56.287 0.095 0.000 0.945 263 K CB 0.260 32.819 32.500 0.099 0.000 0.750 263 K HN 0.236 nan 8.250 nan 0.000 0.464 264 D N 0.433 120.888 120.400 0.092 0.000 2.379 264 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 264 D C 0.298 176.622 176.300 0.041 0.000 1.065 264 D CA 0.596 54.641 54.000 0.074 0.000 0.848 264 D CB 1.253 42.130 40.800 0.127 0.000 0.949 264 D HN 0.433 nan 8.370 nan 0.000 0.509 265 G N -0.598 108.218 108.800 0.028 0.000 2.355 265 G HA2 0.335 4.295 3.960 -0.000 0.000 0.296 265 G HA3 0.335 4.295 3.960 -0.000 0.000 0.296 265 G C -1.817 173.054 174.900 -0.048 0.000 1.507 265 G CA -0.620 44.470 45.100 -0.017 0.000 0.823 265 G HN -0.098 nan 8.290 nan 0.000 0.569 266 V N 0.528 120.385 119.914 -0.094 0.000 2.378 266 V HA 0.741 4.861 4.120 -0.000 0.000 0.288 266 V C -0.233 175.746 176.094 -0.192 0.000 1.016 266 V CA -0.759 61.414 62.300 -0.212 0.000 0.840 266 V CB 1.129 32.827 31.823 -0.208 0.000 0.994 266 V HN 1.184 nan 8.190 nan 0.000 0.431 267 V N 3.839 123.617 119.914 -0.227 0.000 2.789 267 V HA 0.575 4.695 4.120 -0.000 0.000 0.311 267 V C -0.868 175.159 176.094 -0.112 0.000 1.073 267 V CA -0.592 61.630 62.300 -0.130 0.000 0.921 267 V CB 2.287 34.055 31.823 -0.092 0.000 1.009 267 V HN 0.899 nan 8.190 nan 0.000 0.426 268 D N 4.280 124.669 120.400 -0.018 0.000 2.342 268 D HA 0.121 4.761 4.640 -0.000 0.000 0.260 268 D C 0.687 177.023 176.300 0.060 0.000 1.278 268 D CA 0.398 54.430 54.000 0.055 0.000 0.910 268 D CB 1.292 42.163 40.800 0.119 0.000 1.079 268 D HN 0.700 nan 8.370 nan 0.000 0.496 269 V N 1.578 121.543 119.914 0.085 0.000 3.170 269 V HA 0.173 4.293 4.120 -0.000 0.000 0.354 269 V C 1.490 177.719 176.094 0.225 0.000 1.350 269 V CA -0.266 62.109 62.300 0.124 0.000 1.244 269 V CB -0.064 31.857 31.823 0.163 0.000 1.222 269 V HN 0.281 nan 8.190 nan 0.000 0.478 270 S N 1.770 117.578 115.700 0.180 0.000 2.348 270 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 270 S C 1.744 176.425 174.600 0.135 0.000 1.033 270 S CA 2.119 60.433 58.200 0.190 0.000 1.010 270 S CB -0.286 62.974 63.200 0.100 0.000 0.891 270 S HN 0.767 nan 8.310 nan 0.000 0.442 271 K N 0.961 121.394 120.400 0.055 0.000 2.515 271 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 271 K C 2.053 178.624 176.600 -0.049 0.000 1.038 271 K CA 0.439 56.729 56.287 0.006 0.000 0.967 271 K CB -0.053 32.445 32.500 -0.003 0.000 0.780 271 K HN 0.219 nan 8.250 nan 0.000 0.483 272 R N -0.208 120.230 120.500 -0.103 0.000 2.153 272 R HA -0.076 4.264 4.340 -0.000 0.000 0.218 272 R C 0.905 176.920 176.300 -0.476 0.000 1.072 272 R CA 1.241 57.128 56.100 -0.355 0.000 0.990 272 R CB 0.203 30.157 30.300 -0.577 0.000 0.889 272 R HN 0.195 nan 8.270 nan 0.000 0.452 273 Y N -0.902 119.416 120.300 0.031 0.000 2.664 273 Y HA 0.298 4.848 4.550 -0.000 0.000 0.278 273 Y C 0.748 176.648 175.900 0.001 0.000 1.130 273 Y CA -0.338 57.770 58.100 0.013 0.000 1.260 273 Y CB 0.627 39.187 38.460 0.166 0.000 1.369 273 Y HN -0.162 nan 8.280 nan 0.000 0.499 274 I N 3.172 123.851 120.570 0.182 0.000 2.212 274 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 274 I C -0.048 176.093 176.117 0.041 0.000 1.116 274 I CA 0.007 61.365 61.300 0.098 0.000 1.644 274 I CB 0.100 38.146 38.000 0.076 0.000 1.485 274 I HN 0.180 nan 8.210 nan 0.000 0.728 275 L N 2.338 123.577 121.223 0.027 0.000 2.592 275 L HA 0.282 4.622 4.340 -0.000 0.000 0.227 275 L C 0.653 177.522 176.870 -0.002 0.000 1.127 275 L CA 0.469 55.310 54.840 0.001 0.000 0.884 275 L CB -1.196 40.855 42.059 -0.014 0.000 1.065 275 L HN 0.542 nan 8.230 nan 0.000 0.457 276 Q N -1.023 118.782 119.800 0.007 0.000 2.813 276 Q HA 0.299 4.639 4.340 -0.000 0.000 0.338 276 Q C -0.988 175.020 176.000 0.013 0.000 0.785 276 Q CA -0.635 55.171 55.803 0.004 0.000 0.834 276 Q CB 0.269 29.008 28.738 0.001 0.000 1.329 276 Q HN 0.055 nan 8.270 nan 0.000 0.511 277 N N 0.442 119.149 118.700 0.012 0.000 2.716 277 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 277 N C -1.164 174.353 175.510 0.013 0.000 1.033 277 N CA 1.089 54.149 53.050 0.017 0.000 0.727 277 N CB -0.759 37.746 38.487 0.031 0.000 0.950 277 N HN 0.553 nan 8.380 nan 0.000 0.541 278 E N 1.311 121.512 120.200 0.001 0.000 2.129 278 E HA 0.114 4.464 4.350 -0.000 0.000 0.283 278 E C 0.224 176.813 176.600 -0.019 0.000 1.080 278 E CA -0.620 55.772 56.400 -0.013 0.000 0.867 278 E CB 0.475 30.162 29.700 -0.022 0.000 1.056 278 E HN 0.109 nan 8.360 nan 0.000 0.404 279 L N 5.109 126.319 121.223 -0.021 0.000 2.475 279 L HA 0.314 4.654 4.340 -0.000 0.000 0.250 279 L C -1.898 174.944 176.870 -0.047 0.000 1.224 279 L CA -1.817 53.012 54.840 -0.019 0.000 0.821 279 L CB -0.496 41.564 42.059 0.001 0.000 1.141 279 L HN 0.582 nan 8.230 nan 0.000 0.494 280 P HA 0.288 nan 4.420 nan 0.000 0.276 280 P C -0.836 176.419 177.300 -0.076 0.000 1.235 280 P CA -0.437 62.637 63.100 -0.044 0.000 0.772 280 P CB 0.574 32.270 31.700 -0.008 0.000 0.871 281 R N 3.116 123.522 120.500 -0.157 0.000 2.308 281 R HA 0.400 4.740 4.340 -0.000 0.000 0.305 281 R C 0.263 176.568 176.300 0.008 0.000 1.053 281 R CA 0.303 56.260 56.100 -0.237 0.000 0.957 281 R CB 0.319 30.382 30.300 -0.395 0.000 1.022 281 R HN 0.582 nan 8.270 nan 0.000 0.461 282 D N 1.023 121.511 120.400 0.147 0.000 3.899 282 D HA -0.094 4.546 4.640 -0.000 0.000 0.270 282 D C -0.033 176.280 176.300 0.022 0.000 0.842 282 D CA -0.187 53.855 54.000 0.072 0.000 0.782 282 D CB -0.530 40.294 40.800 0.040 0.000 1.750 282 D HN 0.357 nan 8.370 nan 0.000 0.244 283 Q N 0.789 120.541 119.800 -0.080 0.000 2.432 283 Q HA 0.332 4.672 4.340 -0.000 0.000 0.205 283 Q C 0.787 176.703 176.000 -0.140 0.000 0.945 283 Q CA 0.541 56.212 55.803 -0.220 0.000 0.924 283 Q CB 1.469 29.803 28.738 -0.673 0.000 1.016 283 Q HN 0.618 nan 8.270 nan 0.000 0.503 284 I N -0.242 120.277 120.570 -0.085 0.000 2.787 284 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 284 I C -1.223 174.952 176.117 0.097 0.000 1.365 284 I CA -0.724 60.603 61.300 0.045 0.000 1.029 284 I CB 2.044 40.122 38.000 0.130 0.000 1.313 284 I HN -0.243 nan 8.210 nan 0.000 0.431 285 K N 3.730 124.189 120.400 0.098 0.000 2.436 285 K HA -0.022 4.298 4.320 -0.000 0.000 0.275 285 K C 0.665 177.339 176.600 0.123 0.000 0.999 285 K CA 0.321 56.664 56.287 0.093 0.000 0.980 285 K CB 0.964 33.510 32.500 0.077 0.000 0.919 285 K HN 0.550 nan 8.250 nan 0.000 0.484 286 E N 2.507 122.771 120.200 0.107 0.000 2.017 286 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 286 E C 1.494 178.178 176.600 0.140 0.000 0.997 286 E CA 1.951 58.424 56.400 0.122 0.000 0.804 286 E CB 0.081 29.832 29.700 0.085 0.000 0.757 286 E HN 0.679 nan 8.360 nan 0.000 0.448 287 E N 0.787 121.058 120.200 0.118 0.000 2.147 287 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 287 E C 1.332 178.045 176.600 0.188 0.000 1.005 287 E CA 1.632 58.111 56.400 0.132 0.000 0.810 287 E CB -0.498 29.256 29.700 0.089 0.000 0.736 287 E HN 0.352 nan 8.360 nan 0.000 0.460 288 D N 1.266 121.777 120.400 0.185 0.000 2.084 288 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 288 D C 2.256 178.747 176.300 0.318 0.000 0.985 288 D CA 0.911 55.066 54.000 0.259 0.000 0.826 288 D CB -0.501 40.417 40.800 0.197 0.000 0.978 288 D HN 0.191 nan 8.370 nan 0.000 0.456 289 L N 1.067 122.445 121.223 0.259 0.000 2.042 289 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 289 L C 1.977 178.980 176.870 0.221 0.000 1.076 289 L CA 1.719 56.715 54.840 0.261 0.000 0.749 289 L CB -0.207 42.031 42.059 0.299 0.000 0.893 289 L HN -0.185 nan 8.230 nan 0.000 0.432 290 K N -0.449 120.080 120.400 0.216 0.000 1.969 290 K HA -0.280 4.040 4.320 -0.000 0.000 0.223 290 K C 2.095 178.827 176.600 0.219 0.000 1.048 290 K CA 2.294 58.697 56.287 0.193 0.000 0.983 290 K CB -1.112 31.501 32.500 0.189 0.000 0.738 290 K HN 0.361 nan 8.250 nan 0.000 0.446 291 F N 2.479 122.511 119.950 0.138 0.000 2.053 291 F HA -0.342 4.185 4.527 -0.000 0.000 0.295 291 F C 2.199 178.120 175.800 0.202 0.000 1.102 291 F CA 1.768 59.865 58.000 0.161 0.000 1.225 291 F CB -0.848 38.234 39.000 0.137 0.000 0.961 291 F HN 0.123 nan 8.300 nan 0.000 0.495 292 L N -0.084 121.081 121.223 -0.097 0.000 2.011 292 L HA -0.401 3.939 4.340 -0.000 0.000 0.225 292 L C 2.614 179.434 176.870 -0.082 0.000 1.084 292 L CA 2.643 57.406 54.840 -0.128 0.000 0.791 292 L CB -1.154 40.964 42.059 0.098 0.000 0.898 292 L HN 0.514 nan 8.230 nan 0.000 0.440 293 C N -0.570 118.722 119.300 -0.014 0.000 2.442 293 C HA -0.207 4.253 4.460 -0.000 0.000 0.279 293 C C 2.621 177.579 174.990 -0.054 0.000 1.237 293 C CA 1.013 60.014 59.018 -0.028 0.000 1.722 293 C CB -0.969 26.767 27.740 -0.006 0.000 2.056 293 C HN 0.579 nan 8.230 nan 0.000 0.469 294 Q N -0.440 119.351 119.800 -0.015 0.000 2.118 294 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 294 Q C 1.927 177.867 176.000 -0.101 0.000 0.998 294 Q CA 2.348 58.152 55.803 0.002 0.000 0.872 294 Q CB -0.456 28.350 28.738 0.113 0.000 0.925 294 Q HN 0.761 nan 8.270 nan 0.000 0.414 295 F N 0.477 120.224 119.950 -0.339 0.000 2.095 295 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 295 F C 1.792 177.351 175.800 -0.401 0.000 1.104 295 F CA 1.465 59.199 58.000 -0.443 0.000 1.232 295 F CB -0.069 38.441 39.000 -0.817 0.000 0.987 295 F HN 0.019 nan 8.300 nan 0.000 0.475 296 I N -0.608 119.837 120.570 -0.208 0.000 2.252 296 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 296 I C 2.201 178.155 176.117 -0.271 0.000 1.102 296 I CA 1.638 62.806 61.300 -0.220 0.000 1.385 296 I CB -0.987 36.988 38.000 -0.041 0.000 1.064 296 I HN 0.136 nan 8.210 nan 0.000 0.414 297 T N 0.884 115.300 114.554 -0.230 0.000 2.665 297 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 297 T C 1.930 176.385 174.700 -0.409 0.000 1.035 297 T CA 1.492 63.445 62.100 -0.244 0.000 1.151 297 T CB -0.234 68.525 68.868 -0.182 0.000 0.862 297 T HN 0.298 nan 8.240 nan 0.000 0.438 298 K N 1.205 121.283 120.400 -0.536 0.000 1.965 298 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 298 K C 2.542 178.855 176.600 -0.478 0.000 1.046 298 K CA 1.254 57.150 56.287 -0.653 0.000 0.944 298 K CB -0.326 31.826 32.500 -0.579 0.000 0.726 298 K HN 0.109 nan 8.250 nan 0.000 0.441 299 R N 0.958 121.113 120.500 -0.575 0.000 2.165 299 R HA -0.198 4.142 4.340 -0.000 0.000 0.254 299 R C 2.394 178.538 176.300 -0.260 0.000 1.153 299 R CA 1.766 57.592 56.100 -0.457 0.000 0.971 299 R CB -0.477 29.476 30.300 -0.580 0.000 0.878 299 R HN 0.386 nan 8.270 nan 0.000 0.449 300 L N -0.101 120.975 121.223 -0.245 0.000 2.156 300 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 300 L C 2.046 178.857 176.870 -0.099 0.000 1.095 300 L CA 1.241 55.994 54.840 -0.145 0.000 0.770 300 L CB 0.006 41.991 42.059 -0.123 0.000 0.914 300 L HN 0.156 nan 8.230 nan 0.000 0.439 301 R N -2.156 118.253 120.500 -0.152 0.000 2.334 301 R HA -0.062 4.278 4.340 -0.000 0.000 0.216 301 R C 1.580 177.848 176.300 -0.053 0.000 0.905 301 R CA -0.056 55.976 56.100 -0.114 0.000 1.064 301 R CB -0.050 30.122 30.300 -0.212 0.000 1.046 301 R HN 0.272 nan 8.270 nan 0.000 0.508 302 Y N 1.013 121.205 120.300 -0.179 0.000 2.228 302 Y HA -0.270 4.280 4.550 -0.000 0.000 0.285 302 Y C 0.871 176.722 175.900 -0.080 0.000 1.178 302 Y CA 1.637 59.652 58.100 -0.142 0.000 1.202 302 Y CB 0.182 38.549 38.460 -0.155 0.000 0.974 302 Y HN -0.057 nan 8.280 nan 0.000 0.527 303 S N -0.139 115.555 115.700 -0.010 0.000 2.312 303 S HA 0.525 4.995 4.470 -0.000 0.000 0.211 303 S C -1.009 173.558 174.600 -0.055 0.000 1.315 303 S CA -0.749 57.400 58.200 -0.085 0.000 1.267 303 S CB -0.022 63.228 63.200 0.084 0.000 1.072 303 S HN 0.122 nan 8.310 nan 0.000 0.490 304 L N 2.513 123.695 121.223 -0.068 0.000 2.388 304 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 304 L C -0.043 176.809 176.870 -0.030 0.000 0.998 304 L CA -0.674 54.148 54.840 -0.029 0.000 0.817 304 L CB 1.716 43.774 42.059 -0.001 0.000 1.338 304 L HN 0.550 nan 8.230 nan 0.000 0.414 305 N N -0.220 118.470 118.700 -0.018 0.000 2.340 305 N HA -0.032 4.708 4.740 -0.000 0.000 0.236 305 N C 0.338 175.849 175.510 0.002 0.000 1.296 305 N CA 0.062 53.102 53.050 -0.016 0.000 0.896 305 N CB 0.408 38.887 38.487 -0.013 0.000 1.127 305 N HN 0.553 nan 8.380 nan 0.000 0.442 306 D N -0.721 119.678 120.400 -0.003 0.000 2.149 306 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 306 D C 0.917 177.236 176.300 0.032 0.000 0.990 306 D CA 1.608 55.614 54.000 0.009 0.000 0.839 306 D CB -0.192 40.600 40.800 -0.012 0.000 0.948 306 D HN 0.840 nan 8.370 nan 0.000 0.460 307 D N 0.135 120.549 120.400 0.023 0.000 2.333 307 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 307 D C 1.436 177.783 176.300 0.078 0.000 0.984 307 D CA 0.250 54.278 54.000 0.046 0.000 0.873 307 D CB -0.107 40.698 40.800 0.009 0.000 0.935 307 D HN 0.215 nan 8.370 nan 0.000 0.521 308 E N 1.025 121.257 120.200 0.052 0.000 2.028 308 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 308 E C 2.396 179.042 176.600 0.077 0.000 0.988 308 E CA 0.546 56.976 56.400 0.049 0.000 0.799 308 E CB 0.074 29.792 29.700 0.030 0.000 0.755 308 E HN 0.241 nan 8.360 nan 0.000 0.447 309 I N 0.506 121.134 120.570 0.097 0.000 2.113 309 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 309 I C 2.415 178.599 176.117 0.112 0.000 1.064 309 I CA 1.585 62.979 61.300 0.156 0.000 1.320 309 I CB -0.322 37.788 38.000 0.183 0.000 1.028 309 I HN 0.222 nan 8.210 nan 0.000 0.406 310 Y N 1.852 122.123 120.300 -0.048 0.000 2.060 310 Y HA -0.425 4.125 4.550 -0.000 0.000 0.276 310 Y C 2.760 178.611 175.900 -0.080 0.000 1.127 310 Y CA 2.420 60.448 58.100 -0.120 0.000 1.104 310 Y CB -0.792 37.597 38.460 -0.118 0.000 0.983 310 Y HN 0.266 nan 8.280 nan 0.000 0.483 311 Q N 0.638 120.500 119.800 0.104 0.000 2.182 311 Q HA -0.264 4.076 4.340 -0.000 0.000 0.213 311 Q C 1.866 177.812 176.000 -0.090 0.000 1.000 311 Q CA 2.908 58.711 55.803 0.000 0.000 0.889 311 Q CB -1.048 27.724 28.738 0.057 0.000 0.932 311 Q HN 0.690 nan 8.270 nan 0.000 0.415 312 L N -0.388 120.813 121.223 -0.037 0.000 2.027 312 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 312 L C 2.568 179.426 176.870 -0.019 0.000 1.074 312 L CA 1.054 55.897 54.840 0.004 0.000 0.745 312 L CB -1.058 41.053 42.059 0.087 0.000 0.898 312 L HN 0.477 nan 8.230 nan 0.000 0.433 313 A N -0.839 121.926 122.820 -0.092 0.000 2.084 313 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 313 A C 2.389 179.808 177.584 -0.276 0.000 1.161 313 A CA 1.835 53.736 52.037 -0.226 0.000 0.653 313 A CB -0.971 17.693 19.000 -0.561 0.000 0.802 313 A HN 0.543 nan 8.150 nan 0.000 0.457 314 C N -1.197 117.894 119.300 -0.348 0.000 2.541 314 C HA -0.027 4.433 4.460 -0.000 0.000 0.282 314 C C 2.807 177.749 174.990 -0.080 0.000 1.263 314 C CA 0.956 59.818 59.018 -0.261 0.000 1.709 314 C CB -0.975 26.560 27.740 -0.342 0.000 2.097 314 C HN 0.753 nan 8.230 nan 0.000 0.480 315 R N 1.215 121.695 120.500 -0.034 0.000 2.174 315 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 315 R C 1.375 177.761 176.300 0.142 0.000 1.165 315 R CA 2.389 58.536 56.100 0.079 0.000 0.984 315 R CB -0.819 29.527 30.300 0.077 0.000 0.873 315 R HN 0.501 nan 8.270 nan 0.000 0.456 316 D N 0.647 121.105 120.400 0.098 0.000 2.088 316 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 316 D C 1.886 178.231 176.300 0.074 0.000 0.992 316 D CA 1.314 55.380 54.000 0.109 0.000 0.831 316 D CB -0.331 40.520 40.800 0.084 0.000 0.973 316 D HN 0.303 nan 8.370 nan 0.000 0.447 317 E N 0.311 120.525 120.200 0.023 0.000 2.204 317 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 317 E C 2.097 178.716 176.600 0.031 0.000 0.990 317 E CA 0.567 56.978 56.400 0.019 0.000 0.821 317 E CB 0.030 29.733 29.700 0.005 0.000 0.750 317 E HN 0.337 nan 8.360 nan 0.000 0.477 318 Q N 0.633 120.458 119.800 0.041 0.000 2.077 318 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 318 Q C 2.022 178.054 176.000 0.055 0.000 0.989 318 Q CA 1.231 57.062 55.803 0.046 0.000 0.853 318 Q CB -0.321 28.456 28.738 0.065 0.000 0.907 318 Q HN 0.434 nan 8.270 nan 0.000 0.418 319 E N 0.134 120.390 120.200 0.094 0.000 2.028 319 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 319 E C 2.027 178.660 176.600 0.054 0.000 0.988 319 E CA 0.939 57.398 56.400 0.099 0.000 0.799 319 E CB 0.163 29.963 29.700 0.167 0.000 0.755 319 E HN 0.175 nan 8.360 nan 0.000 0.447 320 Q N 0.411 120.242 119.800 0.051 0.000 2.096 320 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 320 Q C 1.929 177.942 176.000 0.021 0.000 0.993 320 Q CA 1.499 57.322 55.803 0.035 0.000 0.862 320 Q CB -0.205 28.555 28.738 0.035 0.000 0.915 320 Q HN 0.260 nan 8.270 nan 0.000 0.416 321 I N 0.285 120.865 120.570 0.017 0.000 2.546 321 I HA -0.152 4.018 4.170 -0.000 0.000 0.255 321 I C 2.122 178.238 176.117 -0.002 0.000 1.163 321 I CA 1.208 62.511 61.300 0.005 0.000 1.457 321 I CB -0.624 37.376 38.000 0.001 0.000 1.092 321 I HN 0.346 nan 8.210 nan 0.000 0.434 322 E N 0.355 120.555 120.200 0.000 0.000 2.158 322 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 322 E C 2.255 178.842 176.600 -0.021 0.000 0.982 322 E CA 0.683 57.074 56.400 -0.014 0.000 0.823 322 E CB 0.155 29.846 29.700 -0.016 0.000 0.766 322 E HN 0.399 nan 8.360 nan 0.000 0.468 323 L N 0.863 122.079 121.223 -0.011 0.000 1.973 323 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 323 L C 2.897 179.759 176.870 -0.013 0.000 1.073 323 L CA 1.296 56.126 54.840 -0.017 0.000 0.746 323 L CB -0.693 41.365 42.059 -0.002 0.000 0.891 323 L HN 0.276 nan 8.230 nan 0.000 0.433 324 I N -0.579 119.989 120.570 -0.003 0.000 2.202 324 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 324 I C 2.658 178.769 176.117 -0.009 0.000 1.091 324 I CA 1.439 62.738 61.300 -0.002 0.000 1.368 324 I CB -0.245 37.759 38.000 0.006 0.000 1.058 324 I HN 0.091 nan 8.210 nan 0.000 0.410 325 R N 1.893 122.387 120.500 -0.011 0.000 2.293 325 R HA 0.047 4.387 4.340 -0.000 0.000 0.219 325 R C 1.345 177.632 176.300 -0.022 0.000 1.091 325 R CA 0.792 56.882 56.100 -0.016 0.000 1.004 325 R CB -0.894 29.397 30.300 -0.016 0.000 0.865 325 R HN 0.639 nan 8.270 nan 0.000 0.469 326 G N 2.755 111.540 108.800 -0.026 0.000 2.216 326 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.263 326 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.263 326 G C -0.392 174.485 174.900 -0.038 0.000 0.837 326 G CA 0.930 46.008 45.100 -0.036 0.000 1.227 326 G HN 0.588 nan 8.290 nan 0.000 0.407 327 K N 0.000 120.377 120.400 -0.039 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 327 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543