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 1ltl_1_F DATA FIRST_RESID 4 DATA SEQUENCE VDKSKTLTKF EEFFSLQDYK DRVFEAIEKY PNVRSIEVDY LDLEMFDPDL DATA SEQUENCE ADLLIEKPDD VIRAAQQAIR NIDRLRKNVD LNIRFSGISN VIPLRELRSK DATA SEQUENCE FIGKFVAVDG IVRKTDEIRP RIVKAVFECR GCMRHHAVTQ STNMITEPSL DATA SEQUENCE CSECGGRSFR LLQDESEFLD TQTLKLQEPL ENLSGGEQPR QITVVLEDDL DATA SEQUENCE VDTLTPGDIV RVTGTLRTVR DERTKRFKNF IYGNYTEFL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.104 176.094 0.016 0.000 1.182 4 V CA 0.000 62.308 62.300 0.013 0.000 1.235 4 V CB 0.000 31.828 31.823 0.009 0.000 1.184 5 D N 0.131 120.539 120.400 0.015 0.000 2.349 5 D HA 0.065 4.705 4.640 -0.000 0.000 0.215 5 D C 1.642 177.959 176.300 0.028 0.000 1.016 5 D CA 1.046 55.056 54.000 0.016 0.000 0.870 5 D CB 0.498 41.304 40.800 0.010 0.000 0.917 5 D HN 0.673 nan 8.370 nan 0.000 0.524 6 K N -0.158 120.261 120.400 0.032 0.000 2.365 6 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 6 K C 1.631 178.264 176.600 0.056 0.000 1.042 6 K CA 0.697 57.011 56.287 0.045 0.000 0.987 6 K CB 0.278 32.799 32.500 0.036 0.000 0.779 6 K HN 0.099 nan 8.250 nan 0.000 0.484 7 S N -0.204 115.524 115.700 0.046 0.000 2.470 7 S HA -0.000 4.470 4.470 -0.000 0.000 0.222 7 S C 1.825 176.460 174.600 0.058 0.000 1.024 7 S CA 0.202 58.432 58.200 0.051 0.000 0.931 7 S CB 0.124 63.347 63.200 0.038 0.000 0.791 7 S HN 0.208 nan 8.310 nan 0.000 0.513 8 K N 1.291 121.719 120.400 0.047 0.000 2.116 8 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 8 K C 1.793 178.425 176.600 0.053 0.000 1.052 8 K CA 1.553 57.864 56.287 0.040 0.000 0.952 8 K CB -0.382 32.130 32.500 0.021 0.000 0.729 8 K HN 0.424 nan 8.250 nan 0.000 0.446 9 T N 2.131 116.727 114.554 0.069 0.000 2.737 9 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 9 T C 1.689 176.508 174.700 0.197 0.000 1.038 9 T CA 1.101 63.261 62.100 0.099 0.000 1.144 9 T CB -0.262 68.685 68.868 0.131 0.000 0.866 9 T HN 0.156 nan 8.240 nan 0.000 0.434 10 L N 1.631 122.972 121.223 0.197 0.000 2.043 10 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 10 L C 2.352 179.355 176.870 0.223 0.000 1.075 10 L CA 1.972 56.948 54.840 0.227 0.000 0.752 10 L CB -1.449 40.692 42.059 0.137 0.000 0.891 10 L HN 0.206 nan 8.230 nan 0.000 0.432 11 T N -0.185 114.460 114.554 0.151 0.000 2.684 11 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 11 T C 1.826 176.620 174.700 0.156 0.000 1.036 11 T CA 1.927 64.107 62.100 0.133 0.000 1.148 11 T CB -0.233 68.689 68.868 0.090 0.000 0.863 11 T HN 0.425 nan 8.240 nan 0.000 0.436 12 K N 0.330 120.804 120.400 0.124 0.000 2.063 12 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 12 K C 2.073 178.759 176.600 0.142 0.000 1.048 12 K CA 1.361 57.724 56.287 0.127 0.000 0.928 12 K CB -0.432 32.061 32.500 -0.011 0.000 0.713 12 K HN 0.326 nan 8.250 nan 0.000 0.442 13 F N 1.931 121.975 119.950 0.157 0.000 2.134 13 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 13 F C 2.366 178.289 175.800 0.204 0.000 1.097 13 F CA 1.134 59.224 58.000 0.149 0.000 1.264 13 F CB -0.061 39.067 39.000 0.214 0.000 1.001 13 F HN 0.098 nan 8.300 nan 0.000 0.479 14 E N -0.075 120.349 120.200 0.372 0.000 2.130 14 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 14 E C 2.052 178.776 176.600 0.206 0.000 0.998 14 E CA 1.584 58.143 56.400 0.266 0.000 0.806 14 E CB -0.251 29.561 29.700 0.186 0.000 0.738 14 E HN 0.542 nan 8.360 nan 0.000 0.459 15 E N 0.125 120.436 120.200 0.186 0.000 2.046 15 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 15 E C 1.920 178.502 176.600 -0.031 0.000 0.982 15 E CA 0.467 56.958 56.400 0.153 0.000 0.800 15 E CB -0.132 29.742 29.700 0.289 0.000 0.756 15 E HN 0.165 nan 8.360 nan 0.000 0.449 16 F N 0.826 120.506 119.950 -0.450 0.000 2.095 16 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 16 F C 1.100 176.606 175.800 -0.490 0.000 1.104 16 F CA 1.363 58.778 58.000 -0.975 0.000 1.232 16 F CB -0.310 37.958 39.000 -1.221 0.000 0.987 16 F HN -0.031 nan 8.300 nan 0.000 0.475 17 F N 0.109 119.957 119.950 -0.171 0.000 2.869 17 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 17 F C 1.360 177.100 175.800 -0.100 0.000 1.235 17 F CA 0.054 57.951 58.000 -0.172 0.000 1.402 17 F CB -0.306 38.664 39.000 -0.051 0.000 1.142 17 F HN -0.061 nan 8.300 nan 0.000 0.529 18 S N -1.148 114.554 115.700 0.004 0.000 2.918 18 S HA 0.230 4.699 4.470 -0.000 0.000 0.264 18 S C 0.499 175.105 174.600 0.011 0.000 1.078 18 S CA -0.394 57.844 58.200 0.064 0.000 0.918 18 S CB 0.211 63.460 63.200 0.082 0.000 0.882 18 S HN 0.048 nan 8.310 nan 0.000 0.466 19 L N 3.316 124.490 121.223 -0.081 0.000 2.628 19 L HA -0.066 4.274 4.340 -0.000 0.000 0.292 19 L C 1.721 178.559 176.870 -0.053 0.000 1.250 19 L CA 0.249 55.048 54.840 -0.069 0.000 0.892 19 L CB 0.051 42.019 42.059 -0.151 0.000 1.138 19 L HN 0.362 nan 8.230 nan 0.000 0.502 20 Q N 1.696 121.481 119.800 -0.025 0.000 2.224 20 Q HA -0.295 4.045 4.340 -0.000 0.000 0.213 20 Q C 1.175 177.131 176.000 -0.073 0.000 0.998 20 Q CA 2.550 58.335 55.803 -0.029 0.000 0.895 20 Q CB -0.108 28.618 28.738 -0.021 0.000 0.926 20 Q HN 0.807 nan 8.270 nan 0.000 0.417 21 D N -0.269 120.047 120.400 -0.139 0.000 2.096 21 D HA -0.136 4.504 4.640 -0.000 0.000 0.207 21 D C 0.178 176.275 176.300 -0.338 0.000 0.976 21 D CA 1.010 54.839 54.000 -0.285 0.000 0.875 21 D CB -0.595 39.947 40.800 -0.430 0.000 1.009 21 D HN 0.225 nan 8.370 nan 0.000 0.449 22 Y N 0.883 121.061 120.300 -0.203 0.000 2.619 22 Y HA 0.144 4.694 4.550 -0.000 0.000 0.339 22 Y C 1.490 177.355 175.900 -0.058 0.000 1.224 22 Y CA 0.335 58.332 58.100 -0.171 0.000 1.946 22 Y CB -0.131 38.029 38.460 -0.500 0.000 1.957 22 Y HN 0.035 nan 8.280 nan 0.000 0.421 23 K N -0.602 119.844 120.400 0.078 0.000 3.055 23 K HA -0.039 4.281 4.320 -0.000 0.000 0.190 23 K C 0.932 177.677 176.600 0.241 0.000 1.786 23 K CA 0.190 56.575 56.287 0.163 0.000 1.423 23 K CB 0.232 32.835 32.500 0.171 0.000 2.075 23 K HN 0.276 nan 8.250 nan 0.000 0.629 24 D N 1.817 122.294 120.400 0.129 0.000 2.091 24 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 24 D C 1.686 178.046 176.300 0.101 0.000 0.980 24 D CA 1.242 55.316 54.000 0.122 0.000 0.831 24 D CB 0.133 40.956 40.800 0.038 0.000 0.987 24 D HN 0.335 nan 8.370 nan 0.000 0.460 25 R N 0.775 121.297 120.500 0.036 0.000 2.339 25 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 25 R C 1.795 178.113 176.300 0.029 0.000 1.018 25 R CA 0.401 56.515 56.100 0.025 0.000 1.036 25 R CB -0.194 30.099 30.300 -0.012 0.000 0.899 25 R HN 0.041 nan 8.270 nan 0.000 0.473 26 V N 0.688 120.616 119.914 0.023 0.000 2.283 26 V HA -0.103 4.016 4.120 -0.000 0.000 0.239 26 V C 1.929 177.938 176.094 -0.142 0.000 1.035 26 V CA 1.416 63.651 62.300 -0.107 0.000 1.018 26 V CB -0.624 31.064 31.823 -0.226 0.000 0.658 26 V HN 0.134 nan 8.190 nan 0.000 0.459 27 F N 0.475 120.414 119.950 -0.018 0.000 2.161 27 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 27 F C 2.584 178.379 175.800 -0.008 0.000 1.089 27 F CA 1.844 59.833 58.000 -0.018 0.000 1.282 27 F CB -0.287 38.706 39.000 -0.013 0.000 1.010 27 F HN 0.168 nan 8.300 nan 0.000 0.485 28 E N 0.424 120.725 120.200 0.168 0.000 2.204 28 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 28 E C 2.166 178.805 176.600 0.066 0.000 0.990 28 E CA 1.023 57.483 56.400 0.099 0.000 0.821 28 E CB -0.043 29.698 29.700 0.070 0.000 0.750 28 E HN 0.409 nan 8.360 nan 0.000 0.477 29 A N 0.868 123.712 122.820 0.041 0.000 1.871 29 A HA -0.007 4.312 4.320 -0.000 0.000 0.211 29 A C 2.112 179.723 177.584 0.046 0.000 1.207 29 A CA 0.477 52.532 52.037 0.030 0.000 0.620 29 A CB -0.515 18.484 19.000 -0.003 0.000 0.860 29 A HN 0.217 nan 8.150 nan 0.000 0.450 30 I N 0.218 120.786 120.570 -0.003 0.000 2.623 30 I HA -0.272 3.898 4.170 -0.000 0.000 0.261 30 I C 2.348 178.507 176.117 0.071 0.000 1.204 30 I CA 1.737 63.032 61.300 -0.008 0.000 1.444 30 I CB -0.313 37.627 38.000 -0.099 0.000 1.094 30 I HN 0.566 nan 8.210 nan 0.000 0.451 31 E N 1.773 122.027 120.200 0.089 0.000 2.076 31 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 31 E C 1.796 178.452 176.600 0.094 0.000 0.979 31 E CA 0.822 57.279 56.400 0.094 0.000 0.807 31 E CB 0.174 29.927 29.700 0.088 0.000 0.761 31 E HN 0.424 nan 8.360 nan 0.000 0.454 32 K N -0.050 120.402 120.400 0.087 0.000 2.487 32 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 32 K C -0.100 176.544 176.600 0.074 0.000 1.027 32 K CA -0.269 56.058 56.287 0.066 0.000 1.054 32 K CB -0.067 32.458 32.500 0.041 0.000 0.824 32 K HN 0.142 nan 8.250 nan 0.000 0.510 33 Y N 3.305 123.604 120.300 -0.002 0.000 2.811 33 Y HA -0.063 4.487 4.550 -0.000 0.000 0.334 33 Y C -1.500 174.400 175.900 0.001 0.000 1.247 33 Y CA -1.421 56.676 58.100 -0.005 0.000 1.526 33 Y CB 0.707 39.160 38.460 -0.012 0.000 1.284 33 Y HN 0.040 nan 8.280 nan 0.000 0.586 34 P HA 0.089 nan 4.420 nan 0.000 0.259 34 P C -0.428 176.621 177.300 -0.419 0.000 1.530 34 P CA 0.218 62.692 63.100 -1.042 0.000 1.022 34 P CB 0.297 31.343 31.700 -1.090 0.000 1.514 35 N N 0.665 119.247 118.700 -0.197 0.000 2.567 35 N HA -0.013 4.727 4.740 -0.000 0.000 0.195 35 N C 1.408 176.880 175.510 -0.063 0.000 1.242 35 N CA 0.760 53.748 53.050 -0.103 0.000 0.884 35 N CB 0.376 38.831 38.487 -0.052 0.000 1.007 35 N HN 0.288 nan 8.380 nan 0.000 0.450 36 V N -3.876 116.000 119.914 -0.062 0.000 3.629 36 V HA 0.290 4.410 4.120 -0.000 0.000 0.194 36 V C 1.142 177.243 176.094 0.013 0.000 1.343 36 V CA -0.103 62.195 62.300 -0.004 0.000 1.292 36 V CB 0.388 32.230 31.823 0.032 0.000 1.287 36 V HN 0.008 nan 8.190 nan 0.000 0.554 37 R N 0.066 120.605 120.500 0.065 0.000 4.002 37 R HA -0.164 4.176 4.340 -0.000 0.000 0.443 37 R C 0.628 176.982 176.300 0.089 0.000 0.770 37 R CA 1.421 57.601 56.100 0.132 0.000 1.648 37 R CB -1.960 28.371 30.300 0.052 0.000 2.287 37 R HN 0.623 nan 8.270 nan 0.000 0.454 38 S N -0.274 115.456 115.700 0.050 0.000 2.648 38 S HA 0.779 5.249 4.470 -0.000 0.000 0.305 38 S C -0.318 174.284 174.600 0.003 0.000 1.094 38 S CA -0.648 57.566 58.200 0.024 0.000 0.983 38 S CB 2.100 65.324 63.200 0.039 0.000 1.101 38 S HN 0.228 nan 8.310 nan 0.000 0.514 39 I N 1.616 122.170 120.570 -0.026 0.000 2.563 39 I HA 0.231 4.401 4.170 -0.000 0.000 0.281 39 I C -0.285 175.815 176.117 -0.029 0.000 1.110 39 I CA -0.279 61.008 61.300 -0.021 0.000 1.073 39 I CB 1.678 39.635 38.000 -0.071 0.000 1.215 39 I HN 0.588 nan 8.210 nan 0.000 0.460 40 E N 5.125 125.328 120.200 0.005 0.000 2.392 40 E HA 0.386 4.736 4.350 -0.000 0.000 0.264 40 E C -1.284 175.326 176.600 0.017 0.000 1.024 40 E CA -0.168 56.202 56.400 -0.049 0.000 0.903 40 E CB 1.222 30.913 29.700 -0.015 0.000 0.963 40 E HN 0.338 nan 8.360 nan 0.000 0.432 41 V N 4.921 124.755 119.914 -0.133 0.000 2.524 41 V HA 0.076 4.196 4.120 -0.000 0.000 0.297 41 V C -0.504 175.618 176.094 0.048 0.000 1.035 41 V CA -0.940 61.330 62.300 -0.051 0.000 0.867 41 V CB 1.742 33.342 31.823 -0.371 0.000 1.004 41 V HN 0.753 nan 8.190 nan 0.000 0.426 42 D N 2.575 123.115 120.400 0.234 0.000 2.417 42 D HA -0.002 4.638 4.640 -0.000 0.000 0.250 42 D C 0.603 177.067 176.300 0.273 0.000 1.166 42 D CA 0.199 54.340 54.000 0.235 0.000 0.881 42 D CB 0.974 41.933 40.800 0.264 0.000 1.164 42 D HN 0.569 nan 8.370 nan 0.000 0.467 43 Y N 4.899 125.291 120.300 0.153 0.000 2.165 43 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 43 Y C 1.863 177.810 175.900 0.077 0.000 1.155 43 Y CA 1.487 59.667 58.100 0.134 0.000 1.164 43 Y CB -0.292 38.242 38.460 0.122 0.000 0.978 43 Y HN 0.490 nan 8.280 nan 0.000 0.513 44 L N -0.241 120.985 121.223 0.005 0.000 1.971 44 L HA -0.317 4.022 4.340 -0.000 0.000 0.215 44 L C 2.148 178.998 176.870 -0.034 0.000 1.072 44 L CA 1.998 56.789 54.840 -0.081 0.000 0.758 44 L CB -0.910 41.167 42.059 0.030 0.000 0.889 44 L HN 0.111 nan 8.230 nan 0.000 0.433 45 D N -0.019 120.445 120.400 0.107 0.000 2.158 45 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 45 D C 1.951 178.346 176.300 0.159 0.000 0.995 45 D CA 1.199 55.333 54.000 0.223 0.000 0.846 45 D CB -0.203 40.873 40.800 0.459 0.000 0.941 45 D HN 0.165 nan 8.370 nan 0.000 0.456 46 L N 0.471 121.650 121.223 -0.073 0.000 2.179 46 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 46 L C 1.880 178.627 176.870 -0.206 0.000 1.096 46 L CA 1.531 56.162 54.840 -0.348 0.000 0.779 46 L CB -0.317 41.499 42.059 -0.405 0.000 0.922 46 L HN -0.052 nan 8.230 nan 0.000 0.443 47 E N -0.744 119.286 120.200 -0.283 0.000 2.072 47 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 47 E C 2.131 178.642 176.600 -0.148 0.000 0.985 47 E CA 1.661 57.869 56.400 -0.320 0.000 0.801 47 E CB -0.117 29.305 29.700 -0.462 0.000 0.750 47 E HN 0.539 nan 8.360 nan 0.000 0.452 48 M N -0.464 119.101 119.600 -0.058 0.000 2.288 48 M HA -0.038 4.441 4.480 -0.000 0.000 0.266 48 M C 1.983 178.300 176.300 0.028 0.000 1.072 48 M CA 0.738 56.033 55.300 -0.007 0.000 1.132 48 M CB -0.088 32.536 32.600 0.039 0.000 1.386 48 M HN 0.176 nan 8.290 nan 0.000 0.432 49 F N 1.081 121.005 119.950 -0.043 0.000 2.365 49 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 49 F C 0.269 176.017 175.800 -0.087 0.000 1.090 49 F CA 1.101 59.093 58.000 -0.014 0.000 1.408 49 F CB 0.381 39.431 39.000 0.084 0.000 1.060 49 F HN 0.047 nan 8.300 nan 0.000 0.534 50 D N -0.492 119.769 120.400 -0.232 0.000 2.540 50 D HA 0.045 4.685 4.640 -0.000 0.000 0.194 50 D C -2.175 174.010 176.300 -0.191 0.000 1.291 50 D CA -0.796 53.012 54.000 -0.320 0.000 1.158 50 D CB 0.688 41.238 40.800 -0.417 0.000 1.474 50 D HN -0.050 nan 8.370 nan 0.000 0.578 51 P HA -0.141 nan 4.420 nan 0.000 0.217 51 P C 0.873 178.106 177.300 -0.111 0.000 1.148 51 P CA 0.969 63.988 63.100 -0.135 0.000 0.828 51 P CB 0.695 32.330 31.700 -0.109 0.000 0.783 52 D N -0.471 119.860 120.400 -0.115 0.000 2.144 52 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 52 D C 1.952 178.197 176.300 -0.092 0.000 0.984 52 D CA 0.698 54.643 54.000 -0.092 0.000 0.834 52 D CB -0.734 40.010 40.800 -0.093 0.000 0.955 52 D HN 0.091 nan 8.370 nan 0.000 0.465 53 L N 0.041 121.187 121.223 -0.127 0.000 2.179 53 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 53 L C 1.954 178.755 176.870 -0.114 0.000 1.096 53 L CA 1.151 55.904 54.840 -0.144 0.000 0.779 53 L CB -0.417 41.502 42.059 -0.234 0.000 0.922 53 L HN -0.027 nan 8.230 nan 0.000 0.443 54 A N -0.812 121.946 122.820 -0.103 0.000 2.076 54 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 54 A C 1.857 179.514 177.584 0.122 0.000 1.160 54 A CA 1.960 53.994 52.037 -0.004 0.000 0.653 54 A CB -0.602 18.283 19.000 -0.191 0.000 0.801 54 A HN 0.576 nan 8.150 nan 0.000 0.455 55 D N -0.580 119.837 120.400 0.028 0.000 2.201 55 D HA -0.010 4.630 4.640 -0.000 0.000 0.209 55 D C 1.968 178.263 176.300 -0.008 0.000 0.961 55 D CA 0.363 54.386 54.000 0.038 0.000 0.861 55 D CB -0.329 40.480 40.800 0.015 0.000 0.997 55 D HN 0.385 nan 8.370 nan 0.000 0.486 56 L N 1.163 122.366 121.223 -0.034 0.000 2.051 56 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 56 L C 2.478 179.302 176.870 -0.078 0.000 1.076 56 L CA 0.904 55.718 54.840 -0.043 0.000 0.758 56 L CB -0.168 41.866 42.059 -0.043 0.000 0.890 56 L HN 0.054 nan 8.230 nan 0.000 0.433 57 L N 0.103 121.246 121.223 -0.133 0.000 2.043 57 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 57 L C 2.214 178.893 176.870 -0.318 0.000 1.075 57 L CA 1.972 56.624 54.840 -0.313 0.000 0.752 57 L CB -0.385 41.379 42.059 -0.493 0.000 0.891 57 L HN 0.194 nan 8.230 nan 0.000 0.432 58 I N -1.061 119.412 120.570 -0.161 0.000 2.500 58 I HA -0.114 4.056 4.170 -0.000 0.000 0.252 58 I C 2.163 178.295 176.117 0.025 0.000 1.142 58 I CA 0.536 61.818 61.300 -0.031 0.000 1.451 58 I CB -0.342 37.661 38.000 0.005 0.000 1.093 58 I HN 0.294 nan 8.210 nan 0.000 0.430 59 E N 1.111 121.312 120.200 0.001 0.000 2.230 59 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 59 E C 0.639 177.247 176.600 0.013 0.000 0.987 59 E CA 0.837 57.249 56.400 0.019 0.000 0.841 59 E CB 0.268 29.972 29.700 0.008 0.000 0.783 59 E HN 0.371 nan 8.360 nan 0.000 0.481 60 K N 0.327 120.719 120.400 -0.012 0.000 3.350 60 K HA 0.148 4.468 4.320 -0.000 0.000 0.167 60 K C -2.198 174.381 176.600 -0.035 0.000 1.058 60 K CA -0.889 55.394 56.287 -0.007 0.000 0.783 60 K CB 1.947 34.446 32.500 -0.003 0.000 0.872 60 K HN -0.102 nan 8.250 nan 0.000 0.561 61 P HA -0.205 nan 4.420 nan 0.000 0.216 61 P C 0.531 177.808 177.300 -0.039 0.000 1.150 61 P CA 1.242 64.246 63.100 -0.160 0.000 0.837 61 P CB 0.381 31.996 31.700 -0.141 0.000 0.786 62 D N 0.140 120.563 120.400 0.038 0.000 2.133 62 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 62 D C 1.669 177.987 176.300 0.029 0.000 0.997 62 D CA 1.207 55.241 54.000 0.056 0.000 0.840 62 D CB -0.449 40.383 40.800 0.053 0.000 0.947 62 D HN 0.234 nan 8.370 nan 0.000 0.452 63 D N 0.072 120.482 120.400 0.017 0.000 2.120 63 D HA -0.057 4.583 4.640 -0.000 0.000 0.202 63 D C 2.434 178.751 176.300 0.028 0.000 0.972 63 D CA 0.264 54.277 54.000 0.021 0.000 0.837 63 D CB -0.270 40.544 40.800 0.023 0.000 0.989 63 D HN 0.017 nan 8.370 nan 0.000 0.469 64 V N 1.913 121.842 119.914 0.025 0.000 2.278 64 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 64 V C 2.549 178.651 176.094 0.014 0.000 1.062 64 V CA 1.367 63.720 62.300 0.088 0.000 1.038 64 V CB -0.395 31.457 31.823 0.048 0.000 0.646 64 V HN 0.203 nan 8.190 nan 0.000 0.447 65 I N -0.653 119.892 120.570 -0.042 0.000 2.252 65 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 65 I C 2.683 178.756 176.117 -0.073 0.000 1.102 65 I CA 1.542 62.807 61.300 -0.058 0.000 1.385 65 I CB -0.490 37.533 38.000 0.038 0.000 1.064 65 I HN 0.215 nan 8.210 nan 0.000 0.414 66 R N 1.254 121.741 120.500 -0.021 0.000 2.200 66 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 66 R C 2.145 178.428 176.300 -0.027 0.000 1.127 66 R CA 1.459 57.551 56.100 -0.014 0.000 0.989 66 R CB -0.055 30.251 30.300 0.009 0.000 0.869 66 R HN 0.393 nan 8.270 nan 0.000 0.459 67 A N 0.212 123.018 122.820 -0.022 0.000 1.887 67 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 67 A C 2.260 179.799 177.584 -0.076 0.000 1.198 67 A CA 0.804 52.853 52.037 0.019 0.000 0.628 67 A CB -0.578 18.504 19.000 0.136 0.000 0.847 67 A HN 0.415 nan 8.150 nan 0.000 0.449 68 A N -0.565 122.027 122.820 -0.381 0.000 2.024 68 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 68 A C 2.083 179.477 177.584 -0.318 0.000 1.164 68 A CA 1.810 53.390 52.037 -0.762 0.000 0.643 68 A CB -0.498 17.674 19.000 -1.379 0.000 0.806 68 A HN 0.663 nan 8.150 nan 0.000 0.451 69 Q N -1.722 117.941 119.800 -0.228 0.000 2.096 69 Q HA -0.180 4.159 4.340 -0.000 0.000 0.197 69 Q C 2.316 178.225 176.000 -0.152 0.000 0.964 69 Q CA 1.381 57.067 55.803 -0.195 0.000 0.838 69 Q CB -0.134 28.527 28.738 -0.129 0.000 0.906 69 Q HN 0.678 nan 8.270 nan 0.000 0.444 70 Q N 0.600 120.347 119.800 -0.088 0.000 2.234 70 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 70 Q C 1.612 177.592 176.000 -0.035 0.000 0.980 70 Q CA 1.649 57.423 55.803 -0.048 0.000 0.869 70 Q CB -0.267 28.467 28.738 -0.007 0.000 0.912 70 Q HN 0.385 nan 8.270 nan 0.000 0.436 71 A N 0.223 123.035 122.820 -0.015 0.000 1.841 71 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 71 A C 2.101 179.654 177.584 -0.053 0.000 1.195 71 A CA 1.416 53.483 52.037 0.050 0.000 0.611 71 A CB -0.835 18.299 19.000 0.223 0.000 0.835 71 A HN 0.447 nan 8.150 nan 0.000 0.443 72 I N -0.859 119.584 120.570 -0.212 0.000 2.381 72 I HA -0.321 3.849 4.170 -0.000 0.000 0.255 72 I C 2.773 178.743 176.117 -0.244 0.000 1.140 72 I CA 1.525 62.612 61.300 -0.355 0.000 1.404 72 I CB -0.328 37.345 38.000 -0.546 0.000 1.075 72 I HN 0.338 nan 8.210 nan 0.000 0.433 73 R N 0.473 120.872 120.500 -0.169 0.000 2.093 73 R HA -0.054 4.285 4.340 -0.000 0.000 0.224 73 R C 0.942 177.203 176.300 -0.065 0.000 1.101 73 R CA 0.875 56.901 56.100 -0.122 0.000 0.979 73 R CB -0.068 30.171 30.300 -0.101 0.000 0.877 73 R HN 0.273 nan 8.270 nan 0.000 0.441 74 N N 0.059 118.738 118.700 -0.035 0.000 2.484 74 N HA 0.142 4.881 4.740 -0.000 0.000 0.245 74 N C 0.329 175.856 175.510 0.028 0.000 1.184 74 N CA 0.469 53.523 53.050 0.007 0.000 0.884 74 N CB 0.463 38.968 38.487 0.029 0.000 1.182 74 N HN 0.276 nan 8.380 nan 0.000 0.493 75 I N -2.218 118.358 120.570 0.010 0.000 5.251 75 I HA -0.008 4.162 4.170 -0.000 0.000 0.340 75 I C -0.247 175.939 176.117 0.115 0.000 1.201 75 I CA -0.247 61.091 61.300 0.064 0.000 1.500 75 I CB 0.449 38.462 38.000 0.022 0.000 1.636 75 I HN -0.135 nan 8.210 nan 0.000 0.561 76 D N 3.094 123.478 120.400 -0.027 0.000 2.659 76 D HA -0.071 4.569 4.640 -0.000 0.000 0.264 76 D C 1.336 177.778 176.300 0.237 0.000 1.329 76 D CA 0.734 54.753 54.000 0.032 0.000 0.963 76 D CB 0.594 41.344 40.800 -0.083 0.000 1.136 76 D HN 0.104 nan 8.370 nan 0.000 0.554 77 R N 2.772 123.598 120.500 0.544 0.000 2.105 77 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 77 R C 1.906 178.286 176.300 0.134 0.000 1.135 77 R CA 0.857 57.100 56.100 0.237 0.000 0.967 77 R CB -0.083 30.241 30.300 0.040 0.000 0.861 77 R HN 0.537 nan 8.270 nan 0.000 0.442 78 L N 0.111 121.433 121.223 0.164 0.000 2.549 78 L HA -0.054 4.286 4.340 -0.000 0.000 0.229 78 L C 1.339 178.239 176.870 0.050 0.000 1.158 78 L CA 0.447 55.340 54.840 0.089 0.000 0.842 78 L CB -0.185 41.933 42.059 0.098 0.000 0.952 78 L HN 0.212 nan 8.230 nan 0.000 0.452 79 R N 0.604 121.132 120.500 0.048 0.000 3.961 79 R HA -0.243 4.097 4.340 -0.000 0.000 0.457 79 R C 0.319 176.613 176.300 -0.010 0.000 0.854 79 R CA 1.349 57.460 56.100 0.018 0.000 1.601 79 R CB -1.565 28.746 30.300 0.018 0.000 2.259 79 R HN 0.209 nan 8.270 nan 0.000 0.486 80 K N 1.645 122.036 120.400 -0.014 0.000 2.264 80 K HA -0.120 4.200 4.320 -0.000 0.000 0.262 80 K C -0.162 176.378 176.600 -0.099 0.000 1.247 80 K CA 0.841 57.101 56.287 -0.046 0.000 1.248 80 K CB -0.476 31.996 32.500 -0.047 0.000 0.825 80 K HN 0.251 nan 8.250 nan 0.000 0.468 81 N N 3.073 121.725 118.700 -0.080 0.000 2.814 81 N HA -0.018 4.722 4.740 -0.000 0.000 0.304 81 N C -0.657 174.758 175.510 -0.160 0.000 1.211 81 N CA -0.254 52.736 53.050 -0.100 0.000 1.158 81 N CB 0.112 38.564 38.487 -0.058 0.000 1.458 81 N HN 0.270 nan 8.380 nan 0.000 0.519 82 V N -1.301 118.450 119.914 -0.272 0.000 2.960 82 V HA 0.613 4.733 4.120 -0.000 0.000 0.315 82 V C -0.481 175.383 176.094 -0.383 0.000 1.087 82 V CA -1.075 60.959 62.300 -0.443 0.000 0.982 82 V CB 2.261 33.456 31.823 -1.046 0.000 1.039 82 V HN 0.115 nan 8.190 nan 0.000 0.437 83 D N 2.538 122.754 120.400 -0.307 0.000 2.308 83 D HA 0.610 5.250 4.640 -0.000 0.000 0.242 83 D C -0.783 175.445 176.300 -0.121 0.000 1.059 83 D CA -0.027 53.862 54.000 -0.185 0.000 0.830 83 D CB 2.455 43.199 40.800 -0.093 0.000 1.161 83 D HN 0.477 nan 8.370 nan 0.000 0.494 84 L N 2.376 123.520 121.223 -0.133 0.000 2.334 84 L HA 0.252 4.592 4.340 -0.000 0.000 0.275 84 L C 0.549 177.387 176.870 -0.053 0.000 1.036 84 L CA -0.840 53.967 54.840 -0.055 0.000 0.807 84 L CB 0.978 42.970 42.059 -0.112 0.000 1.231 84 L HN 0.135 nan 8.230 nan 0.000 0.438 85 N N 3.262 121.961 118.700 -0.002 0.000 2.470 85 N HA 0.273 5.013 4.740 -0.000 0.000 0.268 85 N C -0.582 174.897 175.510 -0.052 0.000 1.136 85 N CA 0.047 53.098 53.050 0.001 0.000 0.961 85 N CB 1.087 39.598 38.487 0.040 0.000 1.067 85 N HN 0.420 nan 8.380 nan 0.000 0.468 86 I N 3.381 123.903 120.570 -0.080 0.000 2.287 86 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 86 I C 0.542 176.531 176.117 -0.213 0.000 1.069 86 I CA -0.388 60.796 61.300 -0.194 0.000 1.237 86 I CB 0.311 38.182 38.000 -0.215 0.000 1.418 86 I HN 0.130 nan 8.210 nan 0.000 0.481 87 R N 5.954 126.318 120.500 -0.225 0.000 2.407 87 R HA 0.555 4.895 4.340 -0.000 0.000 0.303 87 R C -1.265 174.809 176.300 -0.376 0.000 0.981 87 R CA -0.666 55.371 56.100 -0.106 0.000 0.905 87 R CB 1.475 31.802 30.300 0.044 0.000 1.099 87 R HN 0.275 nan 8.270 nan 0.000 0.459 88 F N 0.966 120.909 119.950 -0.012 0.000 2.427 88 F HA 0.245 4.772 4.527 -0.000 0.000 0.346 88 F C 0.783 176.412 175.800 -0.285 0.000 1.120 88 F CA -0.580 57.374 58.000 -0.077 0.000 1.033 88 F CB 1.732 40.766 39.000 0.057 0.000 1.126 88 F HN 0.460 nan 8.300 nan 0.000 0.462 89 S N 0.889 116.441 115.700 -0.248 0.000 2.651 89 S HA 0.703 5.173 4.470 -0.000 0.000 0.291 89 S C 0.374 175.058 174.600 0.141 0.000 1.141 89 S CA -0.442 57.584 58.200 -0.291 0.000 1.027 89 S CB 1.471 64.450 63.200 -0.369 0.000 1.043 89 S HN 1.455 nan 8.310 nan 0.000 0.530 90 G N 1.344 110.279 108.800 0.226 0.000 2.392 90 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.290 90 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.290 90 G C -0.309 174.743 174.900 0.254 0.000 1.032 90 G CA -0.386 44.851 45.100 0.229 0.000 1.269 90 G HN 0.634 nan 8.290 nan 0.000 0.511 91 I N 1.393 122.047 120.570 0.141 0.000 2.396 91 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 91 I C 1.916 178.070 176.117 0.062 0.000 0.999 91 I CA 0.352 61.644 61.300 -0.013 0.000 1.310 91 I CB 1.283 39.228 38.000 -0.091 0.000 1.404 91 I HN 0.518 nan 8.210 nan 0.000 0.496 92 S N 6.408 122.175 115.700 0.113 0.000 2.380 92 S HA -0.136 4.333 4.470 -0.000 0.000 0.213 92 S C 0.774 175.406 174.600 0.053 0.000 1.037 92 S CA 0.565 58.854 58.200 0.147 0.000 1.034 92 S CB -0.730 62.620 63.200 0.251 0.000 1.022 92 S HN 0.783 nan 8.310 nan 0.000 0.418 93 N N 2.707 121.420 118.700 0.022 0.000 2.416 93 N HA 0.105 4.845 4.740 -0.000 0.000 0.271 93 N C -1.057 174.405 175.510 -0.080 0.000 1.245 93 N CA -0.153 52.888 53.050 -0.014 0.000 0.940 93 N CB 0.422 38.907 38.487 -0.003 0.000 1.175 93 N HN 0.278 nan 8.380 nan 0.000 0.483 94 V N 3.909 123.783 119.914 -0.066 0.000 2.277 94 V HA 0.229 4.349 4.120 -0.000 0.000 0.269 94 V C 0.322 176.349 176.094 -0.112 0.000 1.036 94 V CA -0.840 61.404 62.300 -0.093 0.000 0.821 94 V CB -0.040 31.754 31.823 -0.049 0.000 1.052 94 V HN 0.503 nan 8.190 nan 0.000 0.462 95 I N 7.739 128.188 120.570 -0.202 0.000 2.519 95 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 95 I C -2.056 173.978 176.117 -0.139 0.000 1.047 95 I CA -2.174 58.994 61.300 -0.220 0.000 1.381 95 I CB 0.717 38.408 38.000 -0.514 0.000 1.417 95 I HN 0.384 nan 8.210 nan 0.000 0.540 96 P HA 0.179 nan 4.420 nan 0.000 0.277 96 P C 0.833 178.105 177.300 -0.047 0.000 1.240 96 P CA -0.477 62.597 63.100 -0.043 0.000 0.798 96 P CB 0.727 32.422 31.700 -0.008 0.000 0.979 97 L N 2.581 123.780 121.223 -0.041 0.000 2.127 97 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 97 L C 1.948 178.815 176.870 -0.006 0.000 1.089 97 L CA 1.640 56.460 54.840 -0.034 0.000 0.757 97 L CB -0.085 41.957 42.059 -0.027 0.000 0.899 97 L HN 0.276 nan 8.230 nan 0.000 0.434 98 R N -0.113 120.391 120.500 0.006 0.000 2.235 98 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 98 R C 1.103 177.429 176.300 0.043 0.000 1.059 98 R CA 0.871 56.985 56.100 0.022 0.000 0.997 98 R CB -0.294 30.018 30.300 0.020 0.000 0.884 98 R HN 0.567 nan 8.270 nan 0.000 0.462 99 E N 0.734 120.969 120.200 0.059 0.000 2.465 99 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 99 E C 0.074 176.810 176.600 0.228 0.000 1.028 99 E CA -0.196 56.280 56.400 0.127 0.000 0.899 99 E CB 0.284 30.079 29.700 0.159 0.000 1.032 99 E HN 0.128 nan 8.360 nan 0.000 0.468 100 L N 2.424 123.727 121.223 0.134 0.000 2.650 100 L HA 0.097 4.437 4.340 -0.000 0.000 0.239 100 L C 0.565 177.544 176.870 0.183 0.000 1.412 100 L CA 0.213 55.148 54.840 0.157 0.000 1.219 100 L CB -0.579 41.486 42.059 0.011 0.000 1.534 100 L HN 0.016 nan 8.230 nan 0.000 0.430 101 R N -0.986 119.645 120.500 0.219 0.000 2.603 101 R HA 0.339 4.679 4.340 -0.000 0.000 0.231 101 R C 1.568 177.891 176.300 0.037 0.000 1.263 101 R CA -0.516 55.635 56.100 0.085 0.000 1.102 101 R CB 0.323 30.641 30.300 0.031 0.000 1.527 101 R HN 0.094 nan 8.270 nan 0.000 0.554 102 S N 1.310 116.994 115.700 -0.027 0.000 2.393 102 S HA -0.313 4.157 4.470 -0.000 0.000 0.235 102 S C 1.666 176.210 174.600 -0.093 0.000 1.061 102 S CA 2.460 60.620 58.200 -0.065 0.000 1.129 102 S CB -0.579 62.571 63.200 -0.085 0.000 1.011 102 S HN 0.616 nan 8.310 nan 0.000 0.436 103 K N 0.855 121.145 120.400 -0.183 0.000 2.293 103 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 103 K C 1.254 177.690 176.600 -0.273 0.000 1.045 103 K CA 1.750 57.860 56.287 -0.295 0.000 0.933 103 K CB -0.592 31.613 32.500 -0.491 0.000 0.736 103 K HN 0.454 nan 8.250 nan 0.000 0.463 104 F N 1.155 121.078 119.950 -0.045 0.000 2.727 104 F HA 0.322 4.849 4.527 -0.000 0.000 0.302 104 F C 0.440 176.205 175.800 -0.059 0.000 1.097 104 F CA -1.008 56.964 58.000 -0.047 0.000 1.330 104 F CB 0.385 39.356 39.000 -0.049 0.000 1.084 104 F HN -0.141 nan 8.300 nan 0.000 0.578 105 I N 1.233 121.854 120.570 0.085 0.000 2.587 105 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 105 I C 1.261 177.385 176.117 0.013 0.000 1.134 105 I CA 0.667 61.974 61.300 0.011 0.000 1.410 105 I CB -0.058 37.916 38.000 -0.044 0.000 1.392 105 I HN 0.416 nan 8.210 nan 0.000 0.545 106 G N 4.589 113.393 108.800 0.007 0.000 2.132 106 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.234 106 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.234 106 G C 0.031 174.969 174.900 0.063 0.000 0.989 106 G CA -0.394 44.720 45.100 0.024 0.000 0.676 106 G HN 0.490 nan 8.290 nan 0.000 0.522 107 K N -0.459 119.995 120.400 0.089 0.000 2.203 107 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 107 K C -0.557 176.118 176.600 0.126 0.000 0.944 107 K CA -1.274 55.088 56.287 0.126 0.000 0.829 107 K CB 1.463 34.080 32.500 0.195 0.000 1.125 107 K HN 0.031 nan 8.250 nan 0.000 0.430 108 F N 1.958 121.869 119.950 -0.065 0.000 2.467 108 F HA 0.182 4.709 4.527 -0.000 0.000 0.362 108 F C -0.093 175.618 175.800 -0.149 0.000 1.090 108 F CA -0.117 57.814 58.000 -0.114 0.000 1.202 108 F CB 0.461 39.355 39.000 -0.177 0.000 1.113 108 F HN 0.065 nan 8.300 nan 0.000 0.541 109 V N 3.842 123.493 119.914 -0.439 0.000 3.078 109 V HA 0.840 4.960 4.120 -0.000 0.000 0.311 109 V C -0.707 175.137 176.094 -0.418 0.000 1.138 109 V CA -1.073 60.992 62.300 -0.392 0.000 1.007 109 V CB 1.812 33.399 31.823 -0.394 0.000 1.045 109 V HN 0.904 nan 8.190 nan 0.000 0.432 110 A N 1.929 124.565 122.820 -0.305 0.000 2.355 110 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 110 A C -1.297 176.168 177.584 -0.199 0.000 1.094 110 A CA -0.575 51.322 52.037 -0.234 0.000 0.764 110 A CB 1.776 20.682 19.000 -0.156 0.000 1.230 110 A HN 0.751 nan 8.150 nan 0.000 0.448 111 V N 2.802 122.613 119.914 -0.173 0.000 2.623 111 V HA 0.333 4.453 4.120 -0.000 0.000 0.304 111 V C -1.211 174.816 176.094 -0.111 0.000 1.054 111 V CA -0.807 61.408 62.300 -0.141 0.000 0.882 111 V CB 2.070 33.807 31.823 -0.143 0.000 1.002 111 V HN 0.942 nan 8.190 nan 0.000 0.424 112 D N 2.873 123.222 120.400 -0.085 0.000 2.255 112 D HA 0.749 5.389 4.640 -0.000 0.000 0.249 112 D C 0.409 176.673 176.300 -0.059 0.000 1.078 112 D CA 0.487 54.445 54.000 -0.069 0.000 0.896 112 D CB 2.058 42.830 40.800 -0.047 0.000 1.194 112 D HN 0.901 nan 8.370 nan 0.000 0.429 113 G N -0.065 108.700 108.800 -0.058 0.000 2.430 113 G HA2 0.478 4.438 3.960 -0.000 0.000 0.300 113 G HA3 0.478 4.438 3.960 -0.000 0.000 0.300 113 G C -1.582 173.294 174.900 -0.040 0.000 1.330 113 G CA -0.768 44.305 45.100 -0.044 0.000 0.813 113 G HN 0.372 nan 8.290 nan 0.000 0.487 114 I N 0.822 121.375 120.570 -0.027 0.000 2.389 114 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 114 I C 0.140 176.245 176.117 -0.019 0.000 0.999 114 I CA -1.013 60.277 61.300 -0.017 0.000 1.129 114 I CB 2.030 40.027 38.000 -0.005 0.000 1.288 114 I HN 0.164 nan 8.210 nan 0.000 0.444 115 V N 7.319 127.220 119.914 -0.022 0.000 2.458 115 V HA 0.027 4.147 4.120 -0.000 0.000 0.287 115 V C 1.336 177.427 176.094 -0.005 0.000 1.009 115 V CA 0.548 62.836 62.300 -0.020 0.000 1.091 115 V CB 0.544 32.354 31.823 -0.021 0.000 0.960 115 V HN 0.811 nan 8.190 nan 0.000 0.476 116 R N 4.943 125.440 120.500 -0.005 0.000 2.056 116 R HA 0.205 4.545 4.340 -0.000 0.000 0.215 116 R C 0.846 177.148 176.300 0.002 0.000 1.205 116 R CA 0.290 56.390 56.100 0.000 0.000 1.020 116 R CB 0.275 30.575 30.300 0.001 0.000 0.911 116 R HN 0.582 nan 8.270 nan 0.000 0.451 117 K N 1.489 121.890 120.400 0.001 0.000 2.324 117 K HA 0.194 4.514 4.320 -0.000 0.000 0.253 117 K C -1.449 175.150 176.600 -0.000 0.000 0.932 117 K CA -0.504 55.783 56.287 0.001 0.000 0.799 117 K CB 1.914 34.415 32.500 0.001 0.000 1.154 117 K HN 0.240 nan 8.250 nan 0.000 0.425 118 T N -0.109 114.446 114.554 0.001 0.000 2.888 118 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 118 T C -0.476 174.224 174.700 -0.000 0.000 1.017 118 T CA -0.917 61.183 62.100 0.000 0.000 1.022 118 T CB 1.589 70.458 68.868 0.002 0.000 1.013 118 T HN 0.414 nan 8.240 nan 0.000 0.465 119 D N 0.765 121.164 120.400 -0.001 0.000 2.384 119 D HA 0.312 4.952 4.640 -0.000 0.000 0.250 119 D C -0.110 176.190 176.300 -0.000 0.000 1.029 119 D CA -0.646 53.352 54.000 -0.002 0.000 0.990 119 D CB 1.541 42.337 40.800 -0.006 0.000 1.175 119 D HN 0.767 nan 8.370 nan 0.000 0.532 120 E N 0.335 120.534 120.200 -0.001 0.000 2.414 120 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 120 E C -0.204 176.397 176.600 0.002 0.000 1.000 120 E CA -0.122 56.278 56.400 -0.000 0.000 0.914 120 E CB 0.500 30.199 29.700 -0.003 0.000 0.948 120 E HN 0.250 nan 8.360 nan 0.000 0.444 121 I N 5.140 125.712 120.570 0.004 0.000 2.496 121 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 121 I C 0.487 176.609 176.117 0.009 0.000 1.080 121 I CA -0.135 61.170 61.300 0.009 0.000 1.404 121 I CB 0.395 38.401 38.000 0.010 0.000 1.403 121 I HN 0.378 nan 8.210 nan 0.000 0.539 122 R N 6.784 127.295 120.500 0.018 0.000 2.836 122 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 122 R C -2.723 173.604 176.300 0.046 0.000 1.010 122 R CA -1.989 54.123 56.100 0.022 0.000 0.930 122 R CB 1.696 32.008 30.300 0.019 0.000 1.218 122 R HN 0.305 nan 8.270 nan 0.000 0.473 123 P HA 0.515 nan 4.420 nan 0.000 0.285 123 P C -1.157 176.256 177.300 0.188 0.000 1.280 123 P CA -0.705 62.480 63.100 0.141 0.000 0.862 123 P CB 1.691 33.480 31.700 0.149 0.000 1.153 124 R N 0.245 120.865 120.500 0.200 0.000 2.668 124 R HA 0.604 4.944 4.340 -0.000 0.000 0.272 124 R C -0.577 175.698 176.300 -0.042 0.000 1.019 124 R CA -0.984 55.174 56.100 0.096 0.000 0.894 124 R CB 0.713 31.034 30.300 0.036 0.000 1.228 124 R HN 0.214 nan 8.270 nan 0.000 0.460 125 I N 3.400 123.820 120.570 -0.249 0.000 2.598 125 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 125 I C 1.380 177.357 176.117 -0.233 0.000 1.140 125 I CA -0.267 60.739 61.300 -0.490 0.000 1.420 125 I CB 1.377 39.063 38.000 -0.523 0.000 1.387 125 I HN 0.658 nan 8.210 nan 0.000 0.553 126 V N 2.415 122.213 119.914 -0.193 0.000 2.922 126 V HA 0.176 4.295 4.120 -0.000 0.000 0.242 126 V C 0.756 176.800 176.094 -0.084 0.000 1.094 126 V CA 0.361 62.610 62.300 -0.085 0.000 1.106 126 V CB -0.343 31.466 31.823 -0.023 0.000 0.799 126 V HN 0.727 nan 8.190 nan 0.000 0.474 127 K N 1.466 121.792 120.400 -0.123 0.000 2.572 127 K HA 0.713 5.033 4.320 -0.000 0.000 0.244 127 K C -0.578 175.927 176.600 -0.159 0.000 0.965 127 K CA -0.272 55.960 56.287 -0.091 0.000 0.943 127 K CB 1.426 33.897 32.500 -0.048 0.000 1.154 127 K HN 0.464 nan 8.250 nan 0.000 0.447 128 A N 3.283 126.004 122.820 -0.165 0.000 2.328 128 A HA 0.465 4.785 4.320 -0.000 0.000 0.284 128 A C -0.555 176.827 177.584 -0.337 0.000 1.160 128 A CA -0.553 51.283 52.037 -0.334 0.000 0.818 128 A CB 0.953 19.709 19.000 -0.406 0.000 1.087 128 A HN 0.445 nan 8.150 nan 0.000 0.504 129 V N 3.130 122.791 119.914 -0.421 0.000 2.398 129 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 129 V C -0.777 175.066 176.094 -0.417 0.000 1.026 129 V CA -0.098 62.050 62.300 -0.252 0.000 0.868 129 V CB 0.701 32.445 31.823 -0.132 0.000 0.982 129 V HN 0.715 nan 8.190 nan 0.000 0.443 130 F N 1.979 121.903 119.950 -0.044 0.000 2.538 130 F HA 0.537 5.064 4.527 -0.000 0.000 0.325 130 F C 0.345 176.152 175.800 0.012 0.000 1.066 130 F CA -0.786 57.213 58.000 -0.002 0.000 0.946 130 F CB 1.612 40.633 39.000 0.035 0.000 1.199 130 F HN 0.430 nan 8.300 nan 0.000 0.473 131 E N 1.407 121.737 120.200 0.217 0.000 2.133 131 E HA 0.284 4.633 4.350 -0.000 0.000 0.274 131 E C -1.200 175.582 176.600 0.304 0.000 0.930 131 E CA -0.682 55.798 56.400 0.133 0.000 0.770 131 E CB 1.403 31.105 29.700 0.004 0.000 1.104 131 E HN 0.798 nan 8.360 nan 0.000 0.403 132 C N 5.919 125.425 119.300 0.344 0.000 2.627 132 C HA 0.244 4.704 4.460 -0.000 0.000 0.404 132 C C 1.446 176.409 174.990 -0.045 0.000 1.340 132 C CA -0.301 58.758 59.018 0.069 0.000 1.758 132 C CB -0.645 27.194 27.740 0.166 0.000 2.501 132 C HN 0.926 nan 8.230 nan 0.000 0.588 133 R N 3.539 123.929 120.500 -0.184 0.000 2.316 133 R HA 0.029 4.369 4.340 -0.000 0.000 0.202 133 R C 2.017 178.262 176.300 -0.093 0.000 1.029 133 R CA 1.037 57.077 56.100 -0.100 0.000 1.018 133 R CB -0.032 30.203 30.300 -0.107 0.000 0.888 133 R HN 0.971 nan 8.270 nan 0.000 0.471 134 G N 0.365 109.086 108.800 -0.130 0.000 2.437 134 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.212 134 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.212 134 G C 1.280 176.166 174.900 -0.024 0.000 1.174 134 G CA 0.755 45.804 45.100 -0.084 0.000 0.811 134 G HN 0.509 nan 8.290 nan 0.000 0.537 135 C N -2.234 117.073 119.300 0.010 0.000 3.525 135 C HA 0.555 5.015 4.460 -0.000 0.000 0.289 135 C C 1.298 176.329 174.990 0.068 0.000 1.496 135 C CA -0.105 58.937 59.018 0.041 0.000 1.804 135 C CB 0.167 27.941 27.740 0.056 0.000 2.708 135 C HN 0.307 nan 8.230 nan 0.000 0.642 136 M N -0.482 119.169 119.600 0.085 0.000 2.872 136 M HA -0.165 4.315 4.480 -0.000 0.000 0.183 136 M C 0.248 176.673 176.300 0.207 0.000 0.631 136 M CA 1.259 56.639 55.300 0.132 0.000 0.672 136 M CB -2.628 30.027 32.600 0.091 0.000 2.432 136 M HN 0.724 nan 8.290 nan 0.000 0.376 137 R N -0.036 120.589 120.500 0.209 0.000 2.637 137 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 137 R C 0.038 176.564 176.300 0.377 0.000 1.089 137 R CA -0.408 55.809 56.100 0.195 0.000 1.177 137 R CB 0.595 30.945 30.300 0.083 0.000 1.091 137 R HN 0.145 nan 8.270 nan 0.000 0.540 138 H N 0.636 119.680 119.070 -0.043 0.000 2.458 138 H HA 0.337 4.893 4.556 -0.000 0.000 0.330 138 H C -0.834 174.396 175.328 -0.164 0.000 1.111 138 H CA -0.409 55.644 56.048 0.009 0.000 1.245 138 H CB 1.087 30.856 29.762 0.011 0.000 1.456 138 H HN 0.452 nan 8.280 nan 0.000 0.488 139 H N 0.265 119.467 119.070 0.220 0.000 2.667 139 H HA 0.644 5.200 4.556 -0.000 0.000 0.353 139 H C -0.660 174.756 175.328 0.146 0.000 1.072 139 H CA -0.731 55.409 56.048 0.153 0.000 1.214 139 H CB 1.700 31.521 29.762 0.099 0.000 1.600 139 H HN 0.783 nan 8.280 nan 0.000 0.527 140 A N 2.636 125.572 122.820 0.193 0.000 2.312 140 A HA 0.704 5.024 4.320 -0.000 0.000 0.326 140 A C -0.880 176.783 177.584 0.132 0.000 1.172 140 A CA -0.609 51.507 52.037 0.131 0.000 0.821 140 A CB 0.729 19.768 19.000 0.066 0.000 1.166 140 A HN 0.464 nan 8.150 nan 0.000 0.493 141 V N 1.889 121.885 119.914 0.137 0.000 2.612 141 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 141 V C 0.052 176.183 176.094 0.062 0.000 1.059 141 V CA -0.567 61.795 62.300 0.102 0.000 0.886 141 V CB 1.900 33.806 31.823 0.140 0.000 1.007 141 V HN 0.953 nan 8.190 nan 0.000 0.426 142 T N 5.381 119.951 114.554 0.026 0.000 2.870 142 T HA 0.262 4.612 4.350 -0.000 0.000 0.300 142 T C -0.132 174.570 174.700 0.003 0.000 0.989 142 T CA -0.178 61.926 62.100 0.007 0.000 1.139 142 T CB 0.416 69.287 68.868 0.004 0.000 0.920 142 T HN 0.557 nan 8.240 nan 0.000 0.537 143 Q N 1.605 121.398 119.800 -0.012 0.000 2.235 143 Q HA 0.438 4.778 4.340 -0.000 0.000 0.256 143 Q C 0.777 176.760 176.000 -0.028 0.000 0.951 143 Q CA -0.521 55.272 55.803 -0.017 0.000 0.890 143 Q CB 1.863 30.581 28.738 -0.032 0.000 1.279 143 Q HN 0.803 nan 8.270 nan 0.000 0.444 144 S N -1.332 114.347 115.700 -0.035 0.000 2.554 144 S HA 0.229 4.699 4.470 -0.000 0.000 0.227 144 S C 0.960 175.512 174.600 -0.081 0.000 1.050 144 S CA 0.474 58.634 58.200 -0.068 0.000 0.927 144 S CB 0.219 63.375 63.200 -0.074 0.000 0.859 144 S HN 0.748 nan 8.310 nan 0.000 0.494 145 T N 1.572 116.099 114.554 -0.045 0.000 2.844 145 T HA 0.630 4.980 4.350 -0.000 0.000 0.274 145 T C 0.275 174.954 174.700 -0.036 0.000 0.991 145 T CA -0.715 61.363 62.100 -0.037 0.000 0.983 145 T CB 0.338 69.200 68.868 -0.010 0.000 1.310 145 T HN 0.073 nan 8.240 nan 0.000 0.596 146 N N -0.579 118.098 118.700 -0.038 0.000 2.314 146 N HA 0.180 4.920 4.740 -0.000 0.000 0.200 146 N C -0.342 175.155 175.510 -0.021 0.000 1.135 146 N CA 0.060 53.091 53.050 -0.031 0.000 0.835 146 N CB -0.322 38.145 38.487 -0.033 0.000 0.989 146 N HN 0.532 nan 8.380 nan 0.000 0.478 147 M N 0.950 120.540 119.600 -0.015 0.000 2.101 147 M HA 0.275 4.755 4.480 -0.000 0.000 0.340 147 M C -0.684 175.623 176.300 0.011 0.000 1.057 147 M CA -1.017 54.281 55.300 -0.002 0.000 0.984 147 M CB 1.447 34.046 32.600 -0.002 0.000 1.560 147 M HN -0.081 nan 8.290 nan 0.000 0.435 148 I N 2.976 123.563 120.570 0.028 0.000 2.775 148 I HA -0.035 4.135 4.170 -0.000 0.000 0.290 148 I C 0.460 176.630 176.117 0.088 0.000 1.203 148 I CA 1.118 62.464 61.300 0.075 0.000 1.433 148 I CB 0.693 38.759 38.000 0.110 0.000 1.354 148 I HN 0.565 nan 8.210 nan 0.000 0.579 149 T N 6.694 121.309 114.554 0.102 0.000 2.833 149 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 149 T C -0.208 174.424 174.700 -0.112 0.000 1.015 149 T CA -0.755 61.348 62.100 0.004 0.000 0.963 149 T CB 0.368 69.225 68.868 -0.019 0.000 0.955 149 T HN 0.467 nan 8.240 nan 0.000 0.449 150 E N 3.381 123.409 120.200 -0.288 0.000 2.392 150 E HA 0.203 4.553 4.350 -0.000 0.000 0.259 150 E C -2.223 173.930 176.600 -0.745 0.000 1.108 150 E CA -1.709 54.200 56.400 -0.818 0.000 0.916 150 E CB 0.194 29.581 29.700 -0.522 0.000 0.989 150 E HN 0.306 nan 8.360 nan 0.000 0.432 151 P HA 0.005 nan 4.420 nan 0.000 0.270 151 P C 0.104 177.104 177.300 -0.500 0.000 1.223 151 P CA 0.114 62.711 63.100 -0.839 0.000 0.785 151 P CB 0.705 31.629 31.700 -1.294 0.000 0.923 152 S N 0.424 115.959 115.700 -0.275 0.000 2.335 152 S HA -0.009 4.461 4.470 -0.000 0.000 0.216 152 S C 0.860 175.444 174.600 -0.026 0.000 1.032 152 S CA 1.016 59.144 58.200 -0.120 0.000 1.000 152 S CB -0.658 62.493 63.200 -0.082 0.000 0.928 152 S HN 0.567 nan 8.310 nan 0.000 0.434 153 L N -1.861 119.354 121.223 -0.013 0.000 2.568 153 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 153 L C -1.141 175.796 176.870 0.112 0.000 1.024 153 L CA -1.245 53.663 54.840 0.113 0.000 0.854 153 L CB 1.660 43.746 42.059 0.046 0.000 1.460 153 L HN 0.126 nan 8.230 nan 0.000 0.409 154 C N 1.864 121.270 119.300 0.177 0.000 2.373 154 C HA 0.419 4.879 4.460 -0.000 0.000 0.354 154 C C 1.866 176.902 174.990 0.076 0.000 1.249 154 C CA 0.345 59.407 59.018 0.073 0.000 1.784 154 C CB 0.041 27.832 27.740 0.085 0.000 2.408 154 C HN 0.966 nan 8.230 nan 0.000 0.542 155 S N 3.571 119.330 115.700 0.098 0.000 2.447 155 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 155 S C 1.369 176.031 174.600 0.103 0.000 1.006 155 S CA 1.036 59.293 58.200 0.094 0.000 0.957 155 S CB -0.154 63.105 63.200 0.098 0.000 0.773 155 S HN 0.894 nan 8.310 nan 0.000 0.507 156 E N 1.192 121.483 120.200 0.152 0.000 2.076 156 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 156 E C 2.208 178.855 176.600 0.078 0.000 0.979 156 E CA 1.335 57.805 56.400 0.117 0.000 0.807 156 E CB -0.407 29.383 29.700 0.148 0.000 0.761 156 E HN 0.873 nan 8.360 nan 0.000 0.454 157 C N -2.297 117.047 119.300 0.074 0.000 3.642 157 C HA 0.702 5.162 4.460 -0.000 0.000 0.305 157 C C 1.601 176.600 174.990 0.015 0.000 1.492 157 C CA 0.293 59.333 59.018 0.037 0.000 1.809 157 C CB 0.287 28.044 27.740 0.029 0.000 2.639 157 C HN 0.443 nan 8.230 nan 0.000 0.672 158 G N 0.957 109.769 108.800 0.020 0.000 2.179 158 G HA2 0.054 4.014 3.960 -0.000 0.000 0.260 158 G HA3 0.054 4.014 3.960 -0.000 0.000 0.260 158 G C 0.559 175.442 174.900 -0.027 0.000 0.977 158 G CA 0.283 45.385 45.100 0.004 0.000 0.641 158 G HN 1.360 nan 8.290 nan 0.000 0.533 159 G N -0.892 107.870 108.800 -0.064 0.000 2.630 159 G HA2 0.436 4.396 3.960 -0.000 0.000 0.236 159 G HA3 0.436 4.396 3.960 -0.000 0.000 0.236 159 G C 0.656 175.437 174.900 -0.198 0.000 1.248 159 G CA 0.117 45.117 45.100 -0.168 0.000 0.844 159 G HN 0.470 nan 8.290 nan 0.000 0.588 160 R N -0.454 119.906 120.500 -0.234 0.000 2.531 160 R HA 0.200 4.540 4.340 -0.000 0.000 0.316 160 R C 0.483 176.667 176.300 -0.194 0.000 0.955 160 R CA -0.092 55.941 56.100 -0.112 0.000 1.120 160 R CB 0.899 31.180 30.300 -0.030 0.000 1.361 160 R HN 0.427 nan 8.270 nan 0.000 0.534 161 S N 0.424 115.832 115.700 -0.488 0.000 2.473 161 S HA 0.654 5.124 4.470 -0.000 0.000 0.307 161 S C -1.041 173.141 174.600 -0.696 0.000 1.094 161 S CA -0.536 57.446 58.200 -0.364 0.000 1.070 161 S CB 0.562 63.644 63.200 -0.197 0.000 1.019 161 S HN 0.058 nan 8.310 nan 0.000 0.480 162 F N 2.334 122.261 119.950 -0.038 0.000 2.603 162 F HA 0.632 5.159 4.527 -0.000 0.000 0.317 162 F C 0.345 176.208 175.800 0.105 0.000 1.066 162 F CA -0.988 57.022 58.000 0.016 0.000 0.941 162 F CB 1.622 40.570 39.000 -0.087 0.000 1.291 162 F HN 0.412 nan 8.300 nan 0.000 0.472 163 R N 2.142 122.855 120.500 0.354 0.000 2.480 163 R HA 0.552 4.892 4.340 -0.000 0.000 0.306 163 R C -1.681 174.776 176.300 0.262 0.000 0.958 163 R CA -0.941 55.306 56.100 0.244 0.000 0.861 163 R CB 1.753 32.126 30.300 0.122 0.000 1.171 163 R HN 0.742 nan 8.270 nan 0.000 0.445 164 L N 5.566 126.892 121.223 0.173 0.000 2.367 164 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 164 L C -0.927 175.856 176.870 -0.146 0.000 1.129 164 L CA 0.326 55.080 54.840 -0.142 0.000 0.839 164 L CB 0.684 42.627 42.059 -0.193 0.000 1.133 164 L HN 0.595 nan 8.230 nan 0.000 0.453 165 L N 6.314 127.398 121.223 -0.232 0.000 2.360 165 L HA 0.270 4.610 4.340 -0.000 0.000 0.265 165 L C 1.248 178.044 176.870 -0.124 0.000 1.066 165 L CA -0.175 54.581 54.840 -0.141 0.000 0.929 165 L CB 0.839 42.802 42.059 -0.159 0.000 1.306 165 L HN 0.843 nan 8.230 nan 0.000 0.434 166 Q N 1.245 121.003 119.800 -0.070 0.000 2.077 166 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 166 Q C 0.874 176.915 176.000 0.069 0.000 0.989 166 Q CA 2.021 57.823 55.803 -0.003 0.000 0.853 166 Q CB 0.306 29.085 28.738 0.067 0.000 0.907 166 Q HN 0.640 nan 8.270 nan 0.000 0.418 167 D N 0.121 120.553 120.400 0.053 0.000 2.351 167 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 167 D C 0.606 176.945 176.300 0.065 0.000 0.968 167 D CA 0.967 55.008 54.000 0.068 0.000 0.899 167 D CB 0.051 40.878 40.800 0.045 0.000 0.907 167 D HN 0.493 nan 8.370 nan 0.000 0.514 168 E N -0.407 119.812 120.200 0.032 0.000 2.526 168 E HA 0.127 4.477 4.350 -0.000 0.000 0.208 168 E C 0.019 176.619 176.600 -0.001 0.000 0.997 168 E CA -0.109 56.309 56.400 0.029 0.000 0.961 168 E CB 0.781 30.501 29.700 0.033 0.000 1.030 168 E HN -0.054 nan 8.360 nan 0.000 0.483 169 S N 1.089 116.773 115.700 -0.026 0.000 2.646 169 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 169 S C -0.065 174.496 174.600 -0.064 0.000 1.222 169 S CA -0.486 57.639 58.200 -0.125 0.000 1.014 169 S CB 1.346 64.369 63.200 -0.295 0.000 0.991 169 S HN 0.097 nan 8.310 nan 0.000 0.533 170 E N 0.708 120.831 120.200 -0.128 0.000 2.191 170 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 170 E C -1.146 175.362 176.600 -0.153 0.000 0.972 170 E CA -0.290 56.103 56.400 -0.012 0.000 0.804 170 E CB 0.857 30.565 29.700 0.012 0.000 1.110 170 E HN 0.353 nan 8.360 nan 0.000 0.394 171 F N 1.855 121.803 119.950 -0.002 0.000 2.457 171 F HA 0.621 5.148 4.527 -0.000 0.000 0.330 171 F C -0.026 175.780 175.800 0.011 0.000 1.069 171 F CA -0.964 57.036 58.000 -0.000 0.000 1.009 171 F CB 0.996 39.993 39.000 -0.006 0.000 1.276 171 F HN 0.284 nan 8.300 nan 0.000 0.492 172 L N 0.440 121.788 121.223 0.208 0.000 2.545 172 L HA 0.468 4.808 4.340 -0.000 0.000 0.258 172 L C -1.572 175.371 176.870 0.121 0.000 0.942 172 L CA -0.762 54.156 54.840 0.131 0.000 0.855 172 L CB 1.910 44.025 42.059 0.092 0.000 1.374 172 L HN 0.431 nan 8.230 nan 0.000 0.411 173 D N 2.378 122.832 120.400 0.091 0.000 2.399 173 D HA 0.286 4.926 4.640 -0.000 0.000 0.241 173 D C -0.429 175.915 176.300 0.074 0.000 1.133 173 D CA 0.520 54.563 54.000 0.072 0.000 0.890 173 D CB 1.732 42.561 40.800 0.047 0.000 1.201 173 D HN 0.585 nan 8.370 nan 0.000 0.432 174 T N 0.812 115.405 114.554 0.065 0.000 2.956 174 T HA 0.394 4.744 4.350 -0.000 0.000 0.312 174 T C -1.414 173.313 174.700 0.044 0.000 1.151 174 T CA -0.665 61.475 62.100 0.067 0.000 1.024 174 T CB 1.744 70.655 68.868 0.072 0.000 1.140 174 T HN 0.425 nan 8.240 nan 0.000 0.473 175 Q N 1.755 121.580 119.800 0.041 0.000 2.456 175 Q HA 0.733 5.073 4.340 -0.000 0.000 0.284 175 Q C -1.377 174.634 176.000 0.019 0.000 1.061 175 Q CA -0.773 55.044 55.803 0.022 0.000 0.799 175 Q CB 2.281 31.029 28.738 0.017 0.000 1.445 175 Q HN 0.813 nan 8.270 nan 0.000 0.411 176 T N 0.207 114.764 114.554 0.005 0.000 2.907 176 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 176 T C -0.768 173.932 174.700 0.000 0.000 1.043 176 T CA -0.703 61.398 62.100 0.000 0.000 1.003 176 T CB 1.308 70.162 68.868 -0.023 0.000 1.084 176 T HN 0.572 nan 8.240 nan 0.000 0.483 177 L N -1.451 119.774 121.223 0.004 0.000 2.491 177 L HA 0.866 5.206 4.340 -0.000 0.000 0.254 177 L C -1.306 175.567 176.870 0.005 0.000 1.048 177 L CA -1.235 53.605 54.840 0.000 0.000 0.855 177 L CB 1.291 43.346 42.059 -0.008 0.000 1.466 177 L HN 0.426 nan 8.230 nan 0.000 0.409 178 K N 1.556 121.956 120.400 0.001 0.000 2.235 178 K HA 0.645 4.964 4.320 -0.000 0.000 0.266 178 K C -1.461 175.137 176.600 -0.004 0.000 0.980 178 K CA -0.495 55.795 56.287 0.005 0.000 0.849 178 K CB 2.060 34.563 32.500 0.005 0.000 1.098 178 K HN 0.698 nan 8.250 nan 0.000 0.445 179 L N 2.972 124.192 121.223 -0.005 0.000 2.287 179 L HA 0.294 4.634 4.340 -0.000 0.000 0.287 179 L C -0.208 176.655 176.870 -0.013 0.000 1.022 179 L CA -0.093 54.736 54.840 -0.018 0.000 0.814 179 L CB 1.365 43.405 42.059 -0.031 0.000 1.217 179 L HN 0.563 nan 8.230 nan 0.000 0.420 180 Q N 4.056 123.848 119.800 -0.013 0.000 2.271 180 Q HA 0.320 4.660 4.340 -0.000 0.000 0.258 180 Q C -0.544 175.448 176.000 -0.012 0.000 0.936 180 Q CA -0.673 55.125 55.803 -0.008 0.000 0.909 180 Q CB 1.204 29.939 28.738 -0.004 0.000 1.253 180 Q HN 0.771 nan 8.270 nan 0.000 0.440 181 E N 3.562 123.756 120.200 -0.010 0.000 2.418 181 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 181 E C -2.271 174.323 176.600 -0.009 0.000 1.070 181 E CA -1.633 54.759 56.400 -0.013 0.000 0.931 181 E CB -0.116 29.579 29.700 -0.009 0.000 0.954 181 E HN 0.345 nan 8.360 nan 0.000 0.439 182 P HA -0.024 nan 4.420 nan 0.000 0.268 182 P C 0.032 177.331 177.300 -0.002 0.000 1.205 182 P CA 0.052 63.149 63.100 -0.006 0.000 0.771 182 P CB 0.561 32.257 31.700 -0.007 0.000 0.858 183 L N 2.405 123.628 121.223 0.001 0.000 2.109 183 L HA -0.079 4.260 4.340 -0.000 0.000 0.207 183 L C 1.632 178.504 176.870 0.003 0.000 1.086 183 L CA 0.942 55.783 54.840 0.002 0.000 0.760 183 L CB -0.827 41.234 42.059 0.003 0.000 0.910 183 L HN 0.465 nan 8.230 nan 0.000 0.437 184 E N 0.850 121.052 120.200 0.003 0.000 3.400 184 E HA -0.143 4.206 4.350 -0.000 0.000 0.290 184 E C -0.271 176.331 176.600 0.004 0.000 1.464 184 E CA 0.406 56.809 56.400 0.004 0.000 1.555 184 E CB -0.537 29.166 29.700 0.005 0.000 1.262 184 E HN 0.469 nan 8.360 nan 0.000 0.452 185 N N 0.548 119.250 118.700 0.004 0.000 2.058 185 N HA 0.098 4.838 4.740 -0.000 0.000 0.221 185 N C -0.799 174.713 175.510 0.005 0.000 1.418 185 N CA -0.090 52.962 53.050 0.004 0.000 0.826 185 N CB 0.404 38.893 38.487 0.003 0.000 1.175 185 N HN 0.196 nan 8.380 nan 0.000 0.563 186 L N 1.199 122.425 121.223 0.005 0.000 2.322 186 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 186 L C 0.701 177.574 176.870 0.005 0.000 1.036 186 L CA -0.400 54.443 54.840 0.005 0.000 0.807 186 L CB 1.665 43.727 42.059 0.005 0.000 1.226 186 L HN -0.130 nan 8.230 nan 0.000 0.433 187 S N 2.156 117.860 115.700 0.006 0.000 3.983 187 S HA 0.301 4.771 4.470 -0.000 0.000 0.194 187 S C 0.661 175.264 174.600 0.005 0.000 1.464 187 S CA -0.093 58.110 58.200 0.006 0.000 1.021 187 S CB -0.327 62.877 63.200 0.006 0.000 1.424 187 S HN 0.950 nan 8.310 nan 0.000 0.473 188 G N 0.683 109.486 108.800 0.005 0.000 3.350 188 G HA2 0.100 4.059 3.960 -0.000 0.000 0.646 188 G HA3 0.100 4.059 3.960 -0.000 0.000 0.646 188 G C 0.937 175.840 174.900 0.005 0.000 0.929 188 G CA -0.215 44.888 45.100 0.005 0.000 1.073 188 G HN 1.430 nan 8.290 nan 0.000 0.543 189 G N 1.168 109.970 108.800 0.005 0.000 2.179 189 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 189 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 189 G C 0.303 175.206 174.900 0.005 0.000 0.977 189 G CA 1.027 46.130 45.100 0.005 0.000 0.641 189 G HN 1.271 nan 8.290 nan 0.000 0.533 190 E N 0.918 121.121 120.200 0.005 0.000 2.259 190 E HA 0.407 4.757 4.350 -0.000 0.000 0.281 190 E C -0.092 176.512 176.600 0.006 0.000 1.037 190 E CA -0.286 56.118 56.400 0.006 0.000 0.854 190 E CB 0.575 30.278 29.700 0.006 0.000 1.051 190 E HN 0.407 nan 8.360 nan 0.000 0.409 191 Q N 3.732 123.536 119.800 0.006 0.000 2.288 191 Q HA 0.186 4.526 4.340 -0.000 0.000 0.258 191 Q C -2.160 173.844 176.000 0.007 0.000 0.957 191 Q CA -1.770 54.037 55.803 0.006 0.000 0.919 191 Q CB 0.182 28.924 28.738 0.007 0.000 1.185 191 Q HN 0.298 nan 8.270 nan 0.000 0.408 192 P HA -0.029 nan 4.420 nan 0.000 0.263 192 P C -0.645 176.659 177.300 0.006 0.000 1.195 192 P CA 0.167 63.270 63.100 0.005 0.000 0.762 192 P CB 0.723 32.425 31.700 0.003 0.000 0.799 193 R N 2.319 122.823 120.500 0.007 0.000 2.560 193 R HA 0.284 4.624 4.340 -0.000 0.000 0.270 193 R C 0.761 177.066 176.300 0.009 0.000 1.074 193 R CA -0.303 55.804 56.100 0.010 0.000 1.140 193 R CB 0.643 30.951 30.300 0.013 0.000 1.073 193 R HN 0.595 nan 8.270 nan 0.000 0.527 194 Q N 1.713 121.521 119.800 0.013 0.000 2.456 194 Q HA 0.581 4.921 4.340 -0.000 0.000 0.284 194 Q C -1.321 174.692 176.000 0.022 0.000 1.061 194 Q CA -0.858 54.952 55.803 0.012 0.000 0.799 194 Q CB 2.093 30.837 28.738 0.010 0.000 1.445 194 Q HN 0.597 nan 8.270 nan 0.000 0.411 195 I N 1.094 121.677 120.570 0.022 0.000 2.730 195 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 195 I C -0.873 175.275 176.117 0.053 0.000 1.089 195 I CA -0.762 60.564 61.300 0.044 0.000 1.041 195 I CB 2.722 40.744 38.000 0.037 0.000 1.235 195 I HN 0.907 nan 8.210 nan 0.000 0.423 196 T N 4.522 119.130 114.554 0.090 0.000 2.897 196 T HA 0.486 4.836 4.350 -0.000 0.000 0.294 196 T C -0.335 174.449 174.700 0.139 0.000 1.004 196 T CA -0.566 61.589 62.100 0.091 0.000 1.106 196 T CB 1.472 70.391 68.868 0.084 0.000 0.949 196 T HN 0.266 nan 8.240 nan 0.000 0.520 197 V N 2.773 122.744 119.914 0.094 0.000 2.604 197 V HA 0.473 4.593 4.120 -0.000 0.000 0.305 197 V C -0.328 175.832 176.094 0.109 0.000 1.043 197 V CA -0.830 61.533 62.300 0.106 0.000 0.888 197 V CB 2.188 34.022 31.823 0.018 0.000 0.995 197 V HN 0.806 nan 8.190 nan 0.000 0.429 198 V N 6.286 126.311 119.914 0.184 0.000 2.357 198 V HA 0.489 4.608 4.120 -0.000 0.000 0.284 198 V C -0.344 175.814 176.094 0.106 0.000 1.018 198 V CA -0.383 62.016 62.300 0.165 0.000 0.841 198 V CB 1.515 33.511 31.823 0.289 0.000 0.991 198 V HN 0.605 nan 8.190 nan 0.000 0.437 199 L N 5.545 126.798 121.223 0.050 0.000 2.307 199 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 199 L C 0.080 176.978 176.870 0.046 0.000 1.023 199 L CA -0.355 54.486 54.840 0.002 0.000 0.810 199 L CB 1.708 43.755 42.059 -0.020 0.000 1.231 199 L HN 0.609 nan 8.230 nan 0.000 0.423 200 E N 0.894 121.123 120.200 0.048 0.000 2.404 200 E HA 0.326 4.676 4.350 -0.000 0.000 0.264 200 E C -0.834 175.803 176.600 0.063 0.000 0.946 200 E CA -0.897 55.557 56.400 0.089 0.000 0.806 200 E CB 1.416 31.224 29.700 0.180 0.000 1.334 200 E HN 0.570 nan 8.360 nan 0.000 0.429 201 D N 0.950 121.394 120.400 0.073 0.000 3.740 201 D HA -0.251 4.389 4.640 -0.000 0.000 0.147 201 D C 0.505 176.827 176.300 0.037 0.000 0.885 201 D CA 2.059 56.094 54.000 0.058 0.000 1.051 201 D CB -0.718 40.122 40.800 0.068 0.000 0.480 201 D HN 0.804 nan 8.370 nan 0.000 0.469 202 D N 0.482 120.901 120.400 0.032 0.000 2.349 202 D HA -0.052 4.587 4.640 -0.000 0.000 0.224 202 D C 2.049 178.363 176.300 0.024 0.000 1.029 202 D CA 0.255 54.270 54.000 0.024 0.000 0.879 202 D CB -0.363 40.451 40.800 0.023 0.000 0.906 202 D HN 0.457 nan 8.370 nan 0.000 0.528 203 L N 0.368 121.602 121.223 0.019 0.000 2.529 203 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 203 L C 1.206 178.076 176.870 0.000 0.000 1.113 203 L CA -0.158 54.683 54.840 0.003 0.000 0.861 203 L CB 0.460 42.506 42.059 -0.021 0.000 1.012 203 L HN -0.060 nan 8.230 nan 0.000 0.461 204 V N 1.175 121.096 119.914 0.012 0.000 2.872 204 V HA -0.098 4.022 4.120 -0.000 0.000 0.307 204 V C 0.782 176.884 176.094 0.013 0.000 1.072 204 V CA 0.771 63.079 62.300 0.013 0.000 1.148 204 V CB 0.702 32.538 31.823 0.022 0.000 0.954 204 V HN 0.664 nan 8.190 nan 0.000 0.490 205 D N 2.985 123.392 120.400 0.012 0.000 2.870 205 D HA -0.168 4.472 4.640 -0.000 0.000 0.228 205 D C 0.950 177.264 176.300 0.024 0.000 1.147 205 D CA 1.544 55.554 54.000 0.015 0.000 0.757 205 D CB -1.029 39.779 40.800 0.014 0.000 1.091 205 D HN 0.787 nan 8.370 nan 0.000 0.429 206 T N -1.184 113.383 114.554 0.022 0.000 3.039 206 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 206 T C 0.975 175.717 174.700 0.070 0.000 1.052 206 T CA 0.174 62.300 62.100 0.043 0.000 1.125 206 T CB 0.370 69.248 68.868 0.017 0.000 0.908 206 T HN 0.164 nan 8.240 nan 0.000 0.473 207 L N 1.782 123.021 121.223 0.026 0.000 2.331 207 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 207 L C -0.343 176.553 176.870 0.044 0.000 1.022 207 L CA -0.794 54.064 54.840 0.031 0.000 0.812 207 L CB 1.867 43.894 42.059 -0.054 0.000 1.257 207 L HN 0.019 nan 8.230 nan 0.000 0.435 208 T N -0.127 114.468 114.554 0.068 0.000 2.900 208 T HA 0.400 4.750 4.350 -0.000 0.000 0.295 208 T C -2.745 171.979 174.700 0.041 0.000 1.044 208 T CA -1.957 60.172 62.100 0.048 0.000 0.995 208 T CB 1.753 70.653 68.868 0.052 0.000 1.072 208 T HN 0.241 nan 8.240 nan 0.000 0.473 209 P HA 0.170 nan 4.420 nan 0.000 0.257 209 P C 1.129 178.445 177.300 0.026 0.000 1.162 209 P CA 1.592 64.703 63.100 0.019 0.000 0.762 209 P CB -0.046 31.662 31.700 0.013 0.000 0.753 210 G N 2.577 111.392 108.800 0.025 0.000 2.284 210 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 210 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 210 G C -0.225 174.705 174.900 0.049 0.000 1.009 210 G CA -0.429 44.689 45.100 0.031 0.000 0.625 210 G HN 0.505 nan 8.290 nan 0.000 0.501 211 D N 1.092 121.537 120.400 0.075 0.000 2.493 211 D HA 0.370 5.010 4.640 -0.000 0.000 0.240 211 D C 0.782 177.123 176.300 0.069 0.000 1.142 211 D CA 0.411 54.492 54.000 0.136 0.000 0.872 211 D CB 0.731 41.661 40.800 0.216 0.000 1.173 211 D HN 0.412 nan 8.370 nan 0.000 0.467 212 I N 2.766 123.394 120.570 0.098 0.000 2.297 212 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 212 I C 0.441 176.554 176.117 -0.007 0.000 1.033 212 I CA -0.559 60.763 61.300 0.037 0.000 1.253 212 I CB 0.535 38.565 38.000 0.050 0.000 1.396 212 I HN 0.129 nan 8.210 nan 0.000 0.476 213 V N 3.475 123.329 119.914 -0.099 0.000 3.158 213 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 213 V C -0.611 175.385 176.094 -0.163 0.000 1.181 213 V CA -1.078 61.101 62.300 -0.202 0.000 1.054 213 V CB 2.188 33.779 31.823 -0.387 0.000 1.085 213 V HN 0.758 nan 8.190 nan 0.000 0.446 214 R N 1.118 121.499 120.500 -0.198 0.000 2.352 214 R HA 0.668 5.007 4.340 -0.000 0.000 0.304 214 R C -1.553 174.624 176.300 -0.204 0.000 1.104 214 R CA -0.354 55.653 56.100 -0.155 0.000 0.991 214 R CB 1.521 31.760 30.300 -0.101 0.000 1.140 214 R HN 0.776 nan 8.270 nan 0.000 0.540 215 V N 3.242 123.039 119.914 -0.194 0.000 2.649 215 V HA 0.275 4.395 4.120 -0.000 0.000 0.292 215 V C 0.312 176.281 176.094 -0.209 0.000 1.055 215 V CA 0.007 62.180 62.300 -0.212 0.000 1.023 215 V CB 1.692 33.407 31.823 -0.181 0.000 0.992 215 V HN 0.686 nan 8.190 nan 0.000 0.480 216 T N 3.561 117.984 114.554 -0.218 0.000 2.809 216 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 216 T C 0.218 174.668 174.700 -0.416 0.000 0.992 216 T CA -0.049 61.871 62.100 -0.300 0.000 0.957 216 T CB 1.465 70.256 68.868 -0.129 0.000 0.942 216 T HN 1.139 nan 8.240 nan 0.000 0.439 217 G N 1.524 109.960 108.800 -0.606 0.000 2.554 217 G HA2 0.584 4.543 3.960 -0.000 0.000 0.306 217 G HA3 0.584 4.543 3.960 -0.000 0.000 0.306 217 G C -1.240 173.385 174.900 -0.459 0.000 1.320 217 G CA -0.697 44.104 45.100 -0.498 0.000 0.800 217 G HN 0.559 nan 8.290 nan 0.000 0.481 218 T N 0.885 115.379 114.554 -0.100 0.000 2.795 218 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 218 T C -0.218 174.444 174.700 -0.064 0.000 0.980 218 T CA -0.275 61.841 62.100 0.027 0.000 1.012 218 T CB 1.636 70.635 68.868 0.218 0.000 0.936 218 T HN 0.478 nan 8.240 nan 0.000 0.457 219 L N 4.267 125.428 121.223 -0.104 0.000 2.367 219 L HA 0.449 4.788 4.340 -0.000 0.000 0.275 219 L C 0.218 176.944 176.870 -0.240 0.000 1.129 219 L CA 0.469 55.202 54.840 -0.177 0.000 0.839 219 L CB 0.029 42.027 42.059 -0.102 0.000 1.133 219 L HN 0.572 nan 8.230 nan 0.000 0.453 220 R N 2.296 122.477 120.500 -0.531 0.000 2.867 220 R HA 0.639 4.978 4.340 -0.000 0.000 0.268 220 R C -1.091 174.902 176.300 -0.512 0.000 1.014 220 R CA -0.935 54.833 56.100 -0.554 0.000 0.946 220 R CB 2.161 32.037 30.300 -0.707 0.000 1.208 220 R HN 0.596 nan 8.270 nan 0.000 0.477 221 T N 0.421 114.919 114.554 -0.095 0.000 2.900 221 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 221 T C -1.715 173.246 174.700 0.434 0.000 1.044 221 T CA -0.573 61.639 62.100 0.186 0.000 0.995 221 T CB 1.655 70.595 68.868 0.120 0.000 1.072 221 T HN 0.260 nan 8.240 nan 0.000 0.473 222 V N 4.782 124.997 119.914 0.502 0.000 2.841 222 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 222 V C -0.651 175.480 176.094 0.063 0.000 1.090 222 V CA -1.069 61.423 62.300 0.319 0.000 0.930 222 V CB 1.939 33.888 31.823 0.210 0.000 1.014 222 V HN 0.940 nan 8.190 nan 0.000 0.425 223 R N 3.998 124.314 120.500 -0.307 0.000 2.221 223 R HA 0.319 4.659 4.340 -0.000 0.000 0.327 223 R C -0.629 175.483 176.300 -0.314 0.000 1.033 223 R CA -0.473 55.195 56.100 -0.720 0.000 0.887 223 R CB 0.895 30.510 30.300 -1.142 0.000 1.057 223 R HN 0.900 nan 8.270 nan 0.000 0.455 224 D N 3.209 123.473 120.400 -0.227 0.000 2.389 224 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 224 D C 0.470 176.694 176.300 -0.127 0.000 1.128 224 D CA 0.033 53.956 54.000 -0.128 0.000 0.884 224 D CB 1.359 42.112 40.800 -0.078 0.000 1.194 224 D HN 0.491 nan 8.370 nan 0.000 0.441 225 E N 2.523 122.668 120.200 -0.092 0.000 2.106 225 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 225 E C 1.978 178.545 176.600 -0.056 0.000 0.984 225 E CA 1.228 57.584 56.400 -0.074 0.000 0.806 225 E CB -0.077 29.591 29.700 -0.054 0.000 0.750 225 E HN 0.686 nan 8.360 nan 0.000 0.458 226 R N -0.342 120.130 120.500 -0.046 0.000 2.075 226 R HA 0.000 4.340 4.340 -0.000 0.000 0.226 226 R C 2.093 178.374 176.300 -0.031 0.000 1.114 226 R CA 1.879 57.960 56.100 -0.033 0.000 0.972 226 R CB -0.882 29.402 30.300 -0.025 0.000 0.869 226 R HN 0.195 nan 8.270 nan 0.000 0.437 227 T N -2.874 111.658 114.554 -0.037 0.000 3.037 227 T HA 0.300 4.650 4.350 -0.000 0.000 0.252 227 T C 0.845 175.522 174.700 -0.039 0.000 1.073 227 T CA 0.232 62.315 62.100 -0.029 0.000 1.091 227 T CB 0.071 68.927 68.868 -0.020 0.000 0.935 227 T HN 0.391 nan 8.240 nan 0.000 0.488 228 K N -0.145 120.212 120.400 -0.072 0.000 3.587 228 K HA -0.159 4.160 4.320 -0.000 0.000 0.294 228 K C 0.053 176.582 176.600 -0.118 0.000 1.279 228 K CA 0.775 57.001 56.287 -0.101 0.000 1.004 228 K CB -1.228 31.242 32.500 -0.051 0.000 1.276 228 K HN 0.471 nan 8.250 nan 0.000 0.459 229 R N 0.287 120.747 120.500 -0.067 0.000 2.539 229 R HA 0.328 4.668 4.340 -0.000 0.000 0.275 229 R C 0.311 176.587 176.300 -0.039 0.000 1.077 229 R CA -0.174 55.927 56.100 0.002 0.000 1.097 229 R CB 0.269 30.589 30.300 0.032 0.000 1.018 229 R HN -0.083 nan 8.270 nan 0.000 0.483 230 F N 0.836 120.804 119.950 0.030 0.000 2.368 230 F HA 0.358 4.885 4.527 -0.000 0.000 0.315 230 F C 0.428 176.260 175.800 0.053 0.000 1.145 230 F CA 0.048 58.074 58.000 0.043 0.000 1.095 230 F CB 1.106 40.130 39.000 0.039 0.000 1.286 230 F HN 0.202 nan 8.300 nan 0.000 0.530 231 K N 1.363 121.954 120.400 0.318 0.000 2.550 231 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 231 K C -1.597 175.159 176.600 0.261 0.000 0.943 231 K CA -0.664 55.756 56.287 0.222 0.000 0.806 231 K CB 0.860 33.458 32.500 0.162 0.000 1.289 231 K HN 0.416 nan 8.250 nan 0.000 0.435 232 N N 2.609 121.418 118.700 0.181 0.000 2.493 232 N HA 0.538 5.278 4.740 -0.000 0.000 0.275 232 N C -0.854 174.776 175.510 0.199 0.000 1.186 232 N CA -0.102 53.022 53.050 0.124 0.000 0.978 232 N CB 0.519 39.030 38.487 0.040 0.000 1.184 232 N HN 0.505 nan 8.380 nan 0.000 0.487 233 F N -1.680 118.305 119.950 0.058 0.000 2.665 233 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 233 F C -1.346 174.486 175.800 0.053 0.000 1.112 233 F CA -1.188 56.841 58.000 0.048 0.000 0.972 233 F CB 0.581 39.614 39.000 0.055 0.000 1.295 233 F HN 0.219 nan 8.300 nan 0.000 0.440 234 I N 3.224 123.833 120.570 0.065 0.000 2.365 234 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 234 I C -1.103 175.121 176.117 0.179 0.000 1.004 234 I CA -0.809 60.478 61.300 -0.021 0.000 1.311 234 I CB 1.103 39.079 38.000 -0.041 0.000 1.401 234 I HN 0.676 nan 8.210 nan 0.000 0.491 235 Y N 6.297 126.578 120.300 -0.031 0.000 2.700 235 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 235 Y C 0.726 176.653 175.900 0.044 0.000 1.036 235 Y CA -1.454 56.710 58.100 0.107 0.000 1.287 235 Y CB 0.398 38.924 38.460 0.109 0.000 1.132 235 Y HN 0.641 nan 8.280 nan 0.000 0.510 236 G N 4.446 113.086 108.800 -0.267 0.000 2.187 236 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 236 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 236 G C 0.671 175.329 174.900 -0.402 0.000 1.200 236 G CA 0.180 45.098 45.100 -0.304 0.000 0.888 236 G HN 0.820 nan 8.290 nan 0.000 0.482 237 N N 1.130 119.713 118.700 -0.195 0.000 2.360 237 N HA 0.018 4.758 4.740 -0.000 0.000 0.211 237 N C -0.774 174.827 175.510 0.153 0.000 1.147 237 N CA 0.059 53.102 53.050 -0.011 0.000 0.866 237 N CB 0.811 39.413 38.487 0.190 0.000 1.206 237 N HN 0.595 nan 8.380 nan 0.000 0.478 238 Y N 1.040 121.303 120.300 -0.061 0.000 2.409 238 Y HA 0.276 4.826 4.550 -0.000 0.000 0.321 238 Y C -1.199 174.652 175.900 -0.080 0.000 1.209 238 Y CA -0.794 57.289 58.100 -0.028 0.000 1.086 238 Y CB 0.517 39.008 38.460 0.053 0.000 1.320 238 Y HN 0.020 nan 8.280 nan 0.000 0.440 239 T N 1.992 116.098 114.554 -0.748 0.000 2.949 239 T HA 0.777 5.127 4.350 -0.000 0.000 0.287 239 T C -1.039 173.091 174.700 -0.949 0.000 1.034 239 T CA -0.740 60.943 62.100 -0.694 0.000 1.018 239 T CB 2.428 71.000 68.868 -0.493 0.000 1.135 239 T HN 0.756 nan 8.240 nan 0.000 0.532 240 E N 0.416 120.230 120.200 -0.644 0.000 2.347 240 E HA 0.412 4.762 4.350 -0.000 0.000 0.285 240 E C -1.646 174.739 176.600 -0.357 0.000 0.925 240 E CA -0.775 55.375 56.400 -0.418 0.000 0.779 240 E CB 1.477 31.043 29.700 -0.224 0.000 1.233 240 E HN 0.574 nan 8.360 nan 0.000 0.414 241 F N 3.025 122.926 119.950 -0.081 0.000 2.389 241 F HA 0.337 4.864 4.527 -0.000 0.000 0.337 241 F C 0.604 176.389 175.800 -0.026 0.000 1.112 241 F CA -0.142 57.829 58.000 -0.048 0.000 1.192 241 F CB 0.603 39.583 39.000 -0.033 0.000 1.185 241 F HN 0.274 nan 8.300 nan 0.000 0.552 242 L N 0.000 121.313 121.223 0.149 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.893 54.840 0.089 0.000 0.813 242 L CB 0.000 42.083 42.059 0.039 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502