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 3lk3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLRSIDAIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 D N 2.002 122.403 120.400 0.002 0.000 2.219 3 D HA -0.094 4.536 4.640 -0.016 0.000 0.205 3 D C 1.718 178.020 176.300 0.003 0.000 0.970 3 D CA 1.528 55.530 54.000 0.004 0.000 0.851 3 D CB 0.055 40.858 40.800 0.005 0.000 0.943 3 D HN 0.543 nan 8.370 nan 0.000 0.488 4 Q N -0.461 119.340 119.800 0.002 0.000 2.096 4 Q HA -0.154 4.177 4.340 -0.016 0.000 0.197 4 Q C 2.131 178.131 176.000 0.000 0.000 0.964 4 Q CA 0.836 56.640 55.803 0.001 0.000 0.838 4 Q CB 0.031 28.770 28.738 0.001 0.000 0.906 4 Q HN 0.394 nan 8.270 nan 0.000 0.444 5 Q N 0.223 120.023 119.800 -0.001 0.000 2.050 5 Q HA -0.188 4.143 4.340 -0.016 0.000 0.202 5 Q C 2.261 178.260 176.000 -0.002 0.000 0.980 5 Q CA 1.318 57.120 55.803 -0.002 0.000 0.840 5 Q CB -0.181 28.555 28.738 -0.003 0.000 0.898 5 Q HN 0.327 nan 8.270 nan 0.000 0.424 6 L N 1.645 122.868 121.223 -0.001 0.000 2.013 6 L HA -0.229 4.102 4.340 -0.016 0.000 0.212 6 L C 1.558 178.429 176.870 0.002 0.000 1.073 6 L CA 2.027 56.867 54.840 0.000 0.000 0.753 6 L CB -0.631 41.429 42.059 0.002 0.000 0.890 6 L HN 0.102 nan 8.230 nan 0.000 0.432 7 D N -0.852 119.549 120.400 0.003 0.000 2.106 7 D HA -0.221 4.409 4.640 -0.016 0.000 0.191 7 D C 2.349 178.650 176.300 0.001 0.000 0.997 7 D CA 1.854 55.856 54.000 0.003 0.000 0.834 7 D CB -0.673 40.129 40.800 0.003 0.000 0.956 7 D HN 0.467 nan 8.370 nan 0.000 0.448 8 C N 0.911 120.211 119.300 0.000 0.000 2.401 8 C HA -0.125 4.325 4.460 -0.016 0.000 0.276 8 C C 2.888 177.877 174.990 -0.001 0.000 1.233 8 C CA 0.922 59.939 59.018 -0.001 0.000 1.753 8 C CB -1.119 26.620 27.740 -0.002 0.000 2.029 8 C HN 0.392 nan 8.230 nan 0.000 0.478 9 A N 0.287 123.107 122.820 -0.001 0.000 1.883 9 A HA -0.134 4.176 4.320 -0.016 0.000 0.217 9 A C 2.086 179.671 177.584 0.001 0.000 1.186 9 A CA 1.629 53.666 52.037 -0.001 0.000 0.624 9 A CB -0.667 18.331 19.000 -0.003 0.000 0.822 9 A HN 0.624 nan 8.150 nan 0.000 0.444 10 L N -0.806 120.418 121.223 0.002 0.000 2.141 10 L HA -0.179 4.151 4.340 -0.016 0.000 0.209 10 L C 2.289 179.161 176.870 0.003 0.000 1.094 10 L CA 1.692 56.535 54.840 0.004 0.000 0.763 10 L CB -0.563 41.500 42.059 0.006 0.000 0.908 10 L HN 0.524 nan 8.230 nan 0.000 0.437 11 D N 0.125 120.526 120.400 0.001 0.000 2.144 11 D HA -0.210 4.420 4.640 -0.016 0.000 0.200 11 D C 2.105 178.404 176.300 -0.001 0.000 0.978 11 D CA 0.627 54.626 54.000 -0.001 0.000 0.833 11 D CB 0.159 40.958 40.800 -0.002 0.000 0.961 11 D HN 0.101 nan 8.370 nan 0.000 0.470 12 L N 0.152 121.375 121.223 -0.000 0.000 2.046 12 L HA -0.054 4.277 4.340 -0.016 0.000 0.208 12 L C 1.782 178.654 176.870 0.002 0.000 1.077 12 L CA 1.574 56.414 54.840 -0.000 0.000 0.747 12 L CB -0.512 41.546 42.059 -0.001 0.000 0.896 12 L HN 0.158 nan 8.230 nan 0.000 0.432 13 M N -0.952 118.651 119.600 0.005 0.000 2.619 13 M HA 0.005 4.475 4.480 -0.016 0.000 0.251 13 M C 1.638 177.944 176.300 0.011 0.000 1.106 13 M CA 0.750 56.057 55.300 0.011 0.000 1.086 13 M CB -0.869 31.739 32.600 0.013 0.000 1.465 13 M HN 0.233 nan 8.290 nan 0.000 0.506 14 R N -0.092 120.410 120.500 0.003 0.000 2.313 14 R HA 0.100 4.431 4.340 -0.016 0.000 0.199 14 R C 1.484 177.779 176.300 -0.008 0.000 0.958 14 R CA 0.381 56.478 56.100 -0.004 0.000 1.047 14 R CB 0.268 30.563 30.300 -0.009 0.000 0.955 14 R HN 0.464 nan 8.270 nan 0.000 0.481 15 R N -0.979 119.519 120.500 -0.003 0.000 2.428 15 R HA 0.280 4.611 4.340 -0.016 0.000 0.193 15 R C 0.423 176.722 176.300 -0.001 0.000 0.852 15 R CA -0.235 55.861 56.100 -0.006 0.000 1.055 15 R CB 0.302 30.599 30.300 -0.006 0.000 1.343 15 R HN -0.023 nan 8.270 nan 0.000 0.655 16 L N 4.068 125.294 121.223 0.005 0.000 2.490 16 L HA 0.123 4.453 4.340 -0.016 0.000 0.274 16 L C -2.063 174.819 176.870 0.020 0.000 1.201 16 L CA -1.646 53.199 54.840 0.010 0.000 0.869 16 L CB 0.036 42.101 42.059 0.010 0.000 1.123 16 L HN -0.223 nan 8.230 nan 0.000 0.484 17 P HA -0.046 nan 4.420 nan 0.000 0.255 17 P C -1.976 175.367 177.300 0.072 0.000 1.161 17 P CA -0.586 62.538 63.100 0.039 0.000 0.768 17 P CB 0.106 31.825 31.700 0.032 0.000 0.746 18 P HA -0.167 nan 4.420 nan 0.000 0.223 18 P C 1.139 178.603 177.300 0.272 0.000 1.144 18 P CA 1.244 64.469 63.100 0.209 0.000 0.783 18 P CB 0.020 31.861 31.700 0.234 0.000 0.771 19 Q N -0.528 119.400 119.800 0.213 0.000 2.291 19 Q HA -0.116 4.215 4.340 -0.016 0.000 0.206 19 Q C 1.312 177.289 176.000 -0.037 0.000 0.976 19 Q CA 1.200 57.058 55.803 0.092 0.000 0.875 19 Q CB -0.517 28.278 28.738 0.096 0.000 0.927 19 Q HN 0.476 nan 8.270 nan 0.000 0.450 20 Q N -0.798 119.002 119.800 -0.000 0.000 2.186 20 Q HA 0.249 4.580 4.340 -0.016 0.000 0.241 20 Q C 0.866 176.854 176.000 -0.020 0.000 0.849 20 Q CA -0.204 55.584 55.803 -0.025 0.000 1.053 20 Q CB 0.495 29.227 28.738 -0.010 0.000 1.146 20 Q HN 0.337 nan 8.270 nan 0.000 0.475 21 I N 0.967 121.531 120.570 -0.011 0.000 2.151 21 I HA -0.374 3.786 4.170 -0.016 0.000 0.243 21 I C 2.426 178.531 176.117 -0.019 0.000 1.080 21 I CA 1.718 63.021 61.300 0.005 0.000 1.339 21 I CB -0.102 37.922 38.000 0.040 0.000 1.039 21 I HN 0.424 nan 8.210 nan 0.000 0.409 22 E N 1.330 121.501 120.200 -0.048 0.000 2.033 22 E HA -0.328 4.012 4.350 -0.016 0.000 0.199 22 E C 2.143 178.724 176.600 -0.032 0.000 1.011 22 E CA 1.881 58.254 56.400 -0.045 0.000 0.815 22 E CB -0.009 29.652 29.700 -0.066 0.000 0.755 22 E HN 0.140 nan 8.360 nan 0.000 0.451 23 K N 0.644 121.024 120.400 -0.033 0.000 2.097 23 K HA -0.122 4.189 4.320 -0.016 0.000 0.206 23 K C 1.771 178.361 176.600 -0.017 0.000 1.049 23 K CA 1.692 57.964 56.287 -0.025 0.000 0.933 23 K CB -0.149 32.336 32.500 -0.025 0.000 0.717 23 K HN 0.119 nan 8.250 nan 0.000 0.442 24 N N 0.330 119.022 118.700 -0.014 0.000 2.188 24 N HA -0.134 4.596 4.740 -0.016 0.000 0.184 24 N C 1.500 177.005 175.510 -0.007 0.000 1.018 24 N CA 1.019 54.065 53.050 -0.007 0.000 0.858 24 N CB -0.303 38.183 38.487 -0.001 0.000 0.989 24 N HN 0.157 nan 8.380 nan 0.000 0.426 25 L N 1.078 122.296 121.223 -0.009 0.000 2.027 25 L HA -0.107 4.223 4.340 -0.016 0.000 0.206 25 L C 2.296 179.158 176.870 -0.014 0.000 1.074 25 L CA 1.750 56.584 54.840 -0.010 0.000 0.745 25 L CB -1.117 40.936 42.059 -0.010 0.000 0.898 25 L HN 0.245 nan 8.230 nan 0.000 0.433 26 S N -1.596 114.095 115.700 -0.015 0.000 2.382 26 S HA -0.188 4.273 4.470 -0.016 0.000 0.228 26 S C 1.767 176.358 174.600 -0.015 0.000 1.027 26 S CA 1.200 59.391 58.200 -0.016 0.000 0.991 26 S CB -0.776 62.414 63.200 -0.016 0.000 0.823 26 S HN 0.508 nan 8.310 nan 0.000 0.469 27 D N 1.380 121.772 120.400 -0.013 0.000 2.117 27 D HA 0.001 4.631 4.640 -0.016 0.000 0.198 27 D C 1.879 178.173 176.300 -0.011 0.000 0.982 27 D CA 0.882 54.875 54.000 -0.011 0.000 0.828 27 D CB -0.532 40.261 40.800 -0.010 0.000 0.967 27 D HN 0.374 nan 8.370 nan 0.000 0.464 28 L N 0.739 121.956 121.223 -0.010 0.000 2.046 28 L HA -0.073 4.258 4.340 -0.016 0.000 0.208 28 L C 2.028 178.891 176.870 -0.012 0.000 1.077 28 L CA 1.415 56.250 54.840 -0.010 0.000 0.747 28 L CB -0.526 41.528 42.059 -0.008 0.000 0.896 28 L HN 0.019 nan 8.230 nan 0.000 0.432 29 I N -0.430 120.132 120.570 -0.015 0.000 2.394 29 I HA -0.242 3.919 4.170 -0.016 0.000 0.251 29 I C 1.841 177.948 176.117 -0.017 0.000 1.136 29 I CA 1.026 62.316 61.300 -0.018 0.000 1.425 29 I CB -0.495 37.492 38.000 -0.022 0.000 1.079 29 I HN 0.280 nan 8.210 nan 0.000 0.425 30 D N 0.583 120.974 120.400 -0.015 0.000 2.178 30 D HA -0.148 4.482 4.640 -0.016 0.000 0.201 30 D C 1.974 178.267 176.300 -0.012 0.000 0.980 30 D CA 1.008 55.000 54.000 -0.014 0.000 0.842 30 D CB -0.023 40.769 40.800 -0.013 0.000 0.948 30 D HN 0.188 nan 8.370 nan 0.000 0.472 31 L N -0.148 121.069 121.223 -0.011 0.000 2.131 31 L HA 0.006 4.337 4.340 -0.016 0.000 0.206 31 L C 0.475 177.339 176.870 -0.010 0.000 1.087 31 L CA 1.086 55.920 54.840 -0.010 0.000 0.767 31 L CB 0.411 42.465 42.059 -0.009 0.000 0.917 31 L HN -0.223 nan 8.230 nan 0.000 0.441 32 V N 0.351 120.258 119.914 -0.011 0.000 2.465 32 V HA 0.271 4.382 4.120 -0.016 0.000 0.263 32 V C -1.817 174.269 176.094 -0.014 0.000 0.981 32 V CA -0.777 61.516 62.300 -0.011 0.000 0.838 32 V CB 0.785 32.602 31.823 -0.010 0.000 1.068 32 V HN 0.053 nan 8.190 nan 0.000 0.458 33 P HA -0.133 nan 4.420 nan 0.000 0.218 33 P C 1.813 179.101 177.300 -0.020 0.000 1.148 33 P CA 1.671 64.760 63.100 -0.019 0.000 0.822 33 P CB 0.177 31.866 31.700 -0.018 0.000 0.784 34 S N -0.961 114.729 115.700 -0.017 0.000 2.500 34 S HA -0.083 4.378 4.470 -0.016 0.000 0.239 34 S C 1.544 176.133 174.600 -0.017 0.000 0.989 34 S CA 0.929 59.119 58.200 -0.016 0.000 0.951 34 S CB -1.379 61.814 63.200 -0.013 0.000 0.759 34 S HN 0.148 nan 8.310 nan 0.000 0.523 35 L N 0.460 121.672 121.223 -0.018 0.000 2.628 35 L HA 0.245 4.576 4.340 -0.016 0.000 0.229 35 L C 2.368 179.223 176.870 -0.025 0.000 1.137 35 L CA -0.262 54.567 54.840 -0.018 0.000 0.909 35 L CB -0.362 41.688 42.059 -0.014 0.000 1.137 35 L HN 0.457 nan 8.230 nan 0.000 0.470 36 C N 0.778 120.060 119.300 -0.030 0.000 2.359 36 C HA -0.263 4.187 4.460 -0.016 0.000 0.277 36 C C 2.748 177.709 174.990 -0.049 0.000 1.192 36 C CA 2.049 61.044 59.018 -0.038 0.000 1.759 36 C CB -0.292 27.424 27.740 -0.040 0.000 2.038 36 C HN 0.708 nan 8.230 nan 0.000 0.448 37 E N -0.078 120.091 120.200 -0.051 0.000 2.118 37 E HA -0.249 4.091 4.350 -0.016 0.000 0.195 37 E C 1.493 178.055 176.600 -0.063 0.000 0.992 37 E CA 2.208 58.570 56.400 -0.064 0.000 0.804 37 E CB -0.191 29.475 29.700 -0.057 0.000 0.741 37 E HN 0.761 nan 8.360 nan 0.000 0.458 38 D N 0.115 120.490 120.400 -0.042 0.000 2.183 38 D HA -0.060 4.571 4.640 -0.016 0.000 0.205 38 D C 2.000 178.280 176.300 -0.033 0.000 0.962 38 D CA 0.556 54.537 54.000 -0.031 0.000 0.849 38 D CB -0.073 40.718 40.800 -0.015 0.000 0.978 38 D HN 0.163 nan 8.370 nan 0.000 0.488 39 L N 0.280 121.484 121.223 -0.032 0.000 2.083 39 L HA -0.126 4.205 4.340 -0.016 0.000 0.209 39 L C 2.145 178.989 176.870 -0.043 0.000 1.083 39 L CA 0.785 55.608 54.840 -0.029 0.000 0.752 39 L CB -0.282 41.762 42.059 -0.024 0.000 0.899 39 L HN 0.120 nan 8.230 nan 0.000 0.433 40 L N -0.653 120.531 121.223 -0.065 0.000 2.217 40 L HA -0.135 4.196 4.340 -0.016 0.000 0.211 40 L C 2.469 179.253 176.870 -0.143 0.000 1.107 40 L CA 1.283 56.067 54.840 -0.092 0.000 0.783 40 L CB -0.240 41.755 42.059 -0.107 0.000 0.919 40 L HN 0.348 nan 8.230 nan 0.000 0.442 41 S N -2.760 112.854 115.700 -0.143 0.000 2.540 41 S HA 0.044 4.504 4.470 -0.016 0.000 0.218 41 S C 1.519 176.087 174.600 -0.054 0.000 0.977 41 S CA 0.253 58.337 58.200 -0.193 0.000 0.918 41 S CB 0.249 63.339 63.200 -0.183 0.000 0.806 41 S HN 0.371 nan 8.310 nan 0.000 0.496 42 S N 0.093 115.779 115.700 -0.023 0.000 2.554 42 S HA 0.347 4.807 4.470 -0.016 0.000 0.227 42 S C 0.201 174.814 174.600 0.021 0.000 1.050 42 S CA -0.228 57.984 58.200 0.020 0.000 0.927 42 S CB -0.000 63.210 63.200 0.018 0.000 0.859 42 S HN 0.253 nan 8.310 nan 0.000 0.494 43 V N 4.067 123.983 119.914 0.004 0.000 2.364 43 V HA 0.346 4.457 4.120 -0.016 0.000 0.272 43 V C -0.608 175.500 176.094 0.023 0.000 1.036 43 V CA -0.794 61.515 62.300 0.014 0.000 0.880 43 V CB 1.014 32.841 31.823 0.006 0.000 0.991 43 V HN 0.308 nan 8.190 nan 0.000 0.460 44 D N 4.575 125.002 120.400 0.045 0.000 2.350 44 D HA 0.333 4.964 4.640 -0.016 0.000 0.249 44 D C -0.046 176.301 176.300 0.077 0.000 1.119 44 D CA 0.115 54.154 54.000 0.064 0.000 0.886 44 D CB 1.381 42.223 40.800 0.070 0.000 1.195 44 D HN 0.586 nan 8.370 nan 0.000 0.437 45 Q N 1.538 121.378 119.800 0.068 0.000 2.387 45 Q HA 0.438 4.768 4.340 -0.016 0.000 0.273 45 Q C -2.431 173.608 176.000 0.066 0.000 1.089 45 Q CA -1.998 53.836 55.803 0.052 0.000 0.824 45 Q CB 1.630 30.369 28.738 0.002 0.000 1.367 45 Q HN 0.092 nan 8.270 nan 0.000 0.443 46 P HA -0.084 nan 4.420 nan 0.000 0.263 46 P C -0.811 176.468 177.300 -0.035 0.000 1.175 46 P CA 0.555 63.624 63.100 -0.052 0.000 0.761 46 P CB 0.321 31.805 31.700 -0.360 0.000 0.794 47 L N 3.259 124.492 121.223 0.016 0.000 2.426 47 L HA 0.217 4.548 4.340 -0.016 0.000 0.271 47 L C 1.116 177.949 176.870 -0.062 0.000 1.169 47 L CA 0.160 54.996 54.840 -0.007 0.000 0.836 47 L CB -0.003 42.080 42.059 0.041 0.000 1.112 47 L HN 0.286 nan 8.230 nan 0.000 0.465 48 K N 3.219 123.552 120.400 -0.112 0.000 2.238 48 K HA 0.689 5.000 4.320 -0.016 0.000 0.239 48 K C -0.895 175.603 176.600 -0.170 0.000 0.987 48 K CA -0.846 55.353 56.287 -0.147 0.000 0.857 48 K CB 2.367 34.752 32.500 -0.191 0.000 1.154 48 K HN 0.420 nan 8.250 nan 0.000 0.439 49 I N 1.321 121.791 120.570 -0.167 0.000 2.433 49 I HA 0.406 4.567 4.170 -0.016 0.000 0.292 49 I C -0.520 175.445 176.117 -0.254 0.000 1.001 49 I CA -0.851 60.338 61.300 -0.186 0.000 1.119 49 I CB 1.880 39.826 38.000 -0.090 0.000 1.289 49 I HN 0.617 nan 8.210 nan 0.000 0.438 50 A N 5.369 127.925 122.820 -0.441 0.000 2.355 50 A HA 0.803 5.114 4.320 -0.016 0.000 0.324 50 A C -0.530 176.906 177.584 -0.246 0.000 1.117 50 A CA -0.672 51.123 52.037 -0.404 0.000 0.785 50 A CB 1.607 20.259 19.000 -0.580 0.000 1.254 50 A HN 0.720 nan 8.150 nan 0.000 0.453 51 R N 0.998 121.487 120.500 -0.019 0.000 2.357 51 R HA 0.365 4.696 4.340 -0.016 0.000 0.296 51 R C -1.024 175.452 176.300 0.294 0.000 1.052 51 R CA -0.207 55.962 56.100 0.114 0.000 0.988 51 R CB 0.793 31.128 30.300 0.058 0.000 1.025 51 R HN 0.630 nan 8.270 nan 0.000 0.469 52 D N 3.960 124.571 120.400 0.352 0.000 2.456 52 D HA 0.132 4.762 4.640 -0.016 0.000 0.219 52 D C 0.124 176.482 176.300 0.097 0.000 1.126 52 D CA -0.213 53.953 54.000 0.278 0.000 0.890 52 D CB 0.777 41.709 40.800 0.220 0.000 1.025 52 D HN 0.423 nan 8.370 nan 0.000 0.511 53 K N 2.086 122.540 120.400 0.091 0.000 2.000 53 K HA -0.125 4.186 4.320 -0.016 0.000 0.218 53 K C 1.905 178.512 176.600 0.012 0.000 1.053 53 K CA 1.208 57.520 56.287 0.042 0.000 0.946 53 K CB -0.589 31.939 32.500 0.047 0.000 0.723 53 K HN 0.340 nan 8.250 nan 0.000 0.446 54 V N 0.975 120.903 119.914 0.022 0.000 2.311 54 V HA -0.241 3.870 4.120 -0.016 0.000 0.256 54 V C 2.271 178.351 176.094 -0.022 0.000 1.077 54 V CA 1.985 64.290 62.300 0.009 0.000 1.067 54 V CB -0.473 31.364 31.823 0.024 0.000 0.659 54 V HN 0.074 nan 8.190 nan 0.000 0.451 55 V N -0.814 119.065 119.914 -0.058 0.000 3.528 55 V HA 0.448 4.559 4.120 -0.016 0.000 0.294 55 V C 1.568 177.547 176.094 -0.192 0.000 1.404 55 V CA 0.732 62.953 62.300 -0.133 0.000 1.065 55 V CB 0.124 31.836 31.823 -0.184 0.000 0.904 55 V HN 0.736 nan 8.190 nan 0.000 0.435 56 G N 1.585 110.306 108.800 -0.132 0.000 2.283 56 G HA2 -0.307 3.644 3.960 -0.016 0.000 0.280 56 G HA3 -0.307 3.644 3.960 -0.016 0.000 0.280 56 G C -0.012 174.774 174.900 -0.189 0.000 1.029 56 G CA 0.920 45.951 45.100 -0.116 0.000 0.840 56 G HN 0.501 nan 8.290 nan 0.000 0.505 57 K N -0.273 119.941 120.400 -0.310 0.000 2.281 57 K HA 0.559 4.870 4.320 -0.016 0.000 0.242 57 K C -0.393 176.180 176.600 -0.045 0.000 0.971 57 K CA -0.897 55.143 56.287 -0.412 0.000 0.834 57 K CB 1.192 32.935 32.500 -1.263 0.000 1.181 57 K HN 0.064 nan 8.250 nan 0.000 0.435 58 D N 0.986 121.470 120.400 0.139 0.000 2.312 58 D HA 0.276 4.907 4.640 -0.016 0.000 0.248 58 D C -0.782 175.915 176.300 0.662 0.000 1.086 58 D CA 0.184 54.369 54.000 0.308 0.000 0.948 58 D CB 0.915 41.810 40.800 0.158 0.000 1.162 58 D HN 0.366 nan 8.370 nan 0.000 0.446 59 Y N -1.717 118.770 120.300 0.311 0.000 2.670 59 Y HA 0.569 5.115 4.550 -0.007 0.000 0.334 59 Y C -1.613 174.391 175.900 0.174 0.000 1.185 59 Y CA -1.274 56.997 58.100 0.284 0.000 1.053 59 Y CB 0.636 39.292 38.460 0.326 0.000 1.298 59 Y HN 0.145 nan 8.280 nan 0.000 0.459 60 L N 2.770 124.142 121.223 0.249 0.000 2.344 60 L HA 0.602 4.932 4.340 -0.016 0.000 0.272 60 L C -0.589 176.354 176.870 0.122 0.000 1.035 60 L CA -0.995 53.910 54.840 0.108 0.000 0.807 60 L CB 1.596 43.740 42.059 0.142 0.000 1.237 60 L HN 0.590 nan 8.230 nan 0.000 0.442 61 L N 2.006 123.172 121.223 -0.095 0.000 2.334 61 L HA 0.758 5.089 4.340 -0.016 0.000 0.273 61 L C -0.484 176.340 176.870 -0.077 0.000 1.013 61 L CA -0.641 54.043 54.840 -0.261 0.000 0.816 61 L CB 1.853 43.450 42.059 -0.770 0.000 1.278 61 L HN 0.826 nan 8.230 nan 0.000 0.431 62 C N -0.958 118.378 119.300 0.060 0.000 3.253 62 C HA 0.197 4.648 4.460 -0.016 0.000 0.342 62 C C 0.912 175.988 174.990 0.142 0.000 1.306 62 C CA -0.836 58.255 59.018 0.121 0.000 1.207 62 C CB 1.171 29.017 27.740 0.175 0.000 1.479 62 C HN 0.960 nan 8.230 nan 0.000 0.469 63 D N -0.582 119.790 120.400 -0.047 0.000 2.271 63 D HA -0.128 4.502 4.640 -0.016 0.000 0.207 63 D C 1.199 177.297 176.300 -0.337 0.000 0.983 63 D CA 1.923 55.786 54.000 -0.229 0.000 0.878 63 D CB -0.135 40.422 40.800 -0.404 0.000 0.920 63 D HN 0.735 nan 8.370 nan 0.000 0.479 64 Y N -0.483 119.746 120.300 -0.119 0.000 2.544 64 Y HA 0.027 4.566 4.550 -0.018 0.000 0.286 64 Y C 1.513 177.246 175.900 -0.278 0.000 1.141 64 Y CA 0.582 58.514 58.100 -0.279 0.000 1.299 64 Y CB 0.044 38.395 38.460 -0.182 0.000 1.030 64 Y HN 0.105 nan 8.280 nan 0.000 0.543 65 N N 0.129 118.736 118.700 -0.155 0.000 2.235 65 N HA 0.049 4.780 4.740 -0.016 0.000 0.231 65 N C -0.183 175.282 175.510 -0.076 0.000 1.177 65 N CA -0.180 52.688 53.050 -0.303 0.000 0.874 65 N CB 0.077 37.952 38.487 -1.020 0.000 1.097 65 N HN 0.172 nan 8.380 nan 0.000 0.518 66 R N 0.504 120.914 120.500 -0.150 0.000 2.368 66 R HA 0.317 4.647 4.340 -0.016 0.000 0.302 66 R C -1.573 174.593 176.300 -0.224 0.000 1.002 66 R CA -0.290 55.555 56.100 -0.426 0.000 0.929 66 R CB 0.782 30.714 30.300 -0.613 0.000 1.073 66 R HN -0.022 nan 8.270 nan 0.000 0.464 67 D N 2.376 122.638 120.400 -0.231 0.000 2.947 67 D HA 0.388 5.018 4.640 -0.016 0.000 0.224 67 D C 0.367 176.448 176.300 -0.366 0.000 1.230 67 D CA 0.835 54.648 54.000 -0.313 0.000 0.871 67 D CB 1.814 42.364 40.800 -0.417 0.000 1.671 67 D HN 0.720 nan 8.370 nan 0.000 0.507 68 G N 3.702 112.335 108.800 -0.279 0.000 2.651 68 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.315 68 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.315 68 G C 0.159 174.929 174.900 -0.217 0.000 1.258 68 G CA 0.644 45.611 45.100 -0.221 0.000 1.002 68 G HN 0.612 nan 8.290 nan 0.000 0.551 69 D N 1.277 121.570 120.400 -0.178 0.000 2.643 69 D HA 0.455 5.086 4.640 -0.016 0.000 0.244 69 D C 0.220 176.439 176.300 -0.136 0.000 1.257 69 D CA 0.412 54.323 54.000 -0.149 0.000 0.831 69 D CB 0.629 41.391 40.800 -0.064 0.000 1.043 69 D HN 0.285 nan 8.370 nan 0.000 0.488 70 S N -0.117 115.459 115.700 -0.206 0.000 2.607 70 S HA 0.594 5.055 4.470 -0.016 0.000 0.303 70 S C -0.745 173.798 174.600 -0.095 0.000 1.086 70 S CA -0.554 57.634 58.200 -0.020 0.000 0.995 70 S CB 1.597 64.829 63.200 0.054 0.000 1.084 70 S HN 0.058 nan 8.310 nan 0.000 0.507 71 Y N 0.538 121.011 120.300 0.288 0.000 2.485 71 Y HA 0.548 5.094 4.550 -0.008 0.000 0.345 71 Y C 0.305 176.245 175.900 0.066 0.000 0.998 71 Y CA -0.895 57.329 58.100 0.206 0.000 1.059 71 Y CB 1.391 39.940 38.460 0.149 0.000 1.234 71 Y HN 0.491 nan 8.280 nan 0.000 0.461 72 R N 1.313 121.716 120.500 -0.161 0.000 2.368 72 R HA 0.523 4.854 4.340 -0.016 0.000 0.302 72 R C -0.464 175.700 176.300 -0.226 0.000 1.002 72 R CA -0.414 55.371 56.100 -0.525 0.000 0.929 72 R CB 1.241 30.984 30.300 -0.929 0.000 1.073 72 R HN 0.710 nan 8.270 nan 0.000 0.464 73 S N 3.864 119.344 115.700 -0.367 0.000 2.537 73 S HA 0.312 4.772 4.470 -0.016 0.000 0.275 73 S C -1.720 172.749 174.600 -0.219 0.000 1.272 73 S CA -1.700 56.128 58.200 -0.621 0.000 1.050 73 S CB 1.255 64.096 63.200 -0.598 0.000 0.961 73 S HN 0.609 nan 8.310 nan 0.000 0.496 74 P HA 0.156 nan 4.420 nan 0.000 0.249 74 P C 0.269 177.335 177.300 -0.390 0.000 1.229 74 P CA 0.319 63.226 63.100 -0.322 0.000 0.788 74 P CB -0.043 31.288 31.700 -0.615 0.000 1.072 75 W N 1.260 122.486 121.300 -0.123 0.000 2.560 75 W HA -0.003 4.644 4.660 -0.021 0.000 0.303 75 W C 2.453 178.930 176.519 -0.070 0.000 1.151 75 W CA 1.341 58.638 57.345 -0.081 0.000 1.426 75 W CB -0.880 28.533 29.460 -0.079 0.000 1.135 75 W HN -0.056 nan 8.180 nan 0.000 0.522 76 S N -0.768 115.034 115.700 0.170 0.000 2.523 76 S HA 0.132 4.593 4.470 -0.016 0.000 0.217 76 S C 0.687 175.300 174.600 0.022 0.000 0.996 76 S CA 0.359 58.609 58.200 0.083 0.000 0.921 76 S CB -0.293 62.946 63.200 0.065 0.000 0.829 76 S HN 0.315 nan 8.310 nan 0.000 0.495 77 N N 1.946 120.633 118.700 -0.021 0.000 2.714 77 N HA -0.159 4.571 4.740 -0.016 0.000 0.250 77 N C -0.342 175.127 175.510 -0.068 0.000 1.117 77 N CA 1.189 54.208 53.050 -0.053 0.000 0.719 77 N CB -1.040 37.438 38.487 -0.014 0.000 1.081 77 N HN 0.811 nan 8.380 nan 0.000 0.557 78 K N 0.053 120.411 120.400 -0.070 0.000 2.123 78 K HA 0.268 4.579 4.320 -0.016 0.000 0.248 78 K C -0.644 175.910 176.600 -0.076 0.000 0.969 78 K CA -0.313 55.961 56.287 -0.023 0.000 0.882 78 K CB 0.707 33.227 32.500 0.033 0.000 1.080 78 K HN 0.106 nan 8.250 nan 0.000 0.441 79 Y N 0.229 120.553 120.300 0.039 0.000 2.320 79 Y HA 0.258 4.798 4.550 -0.017 0.000 0.324 79 Y C -0.187 175.758 175.900 0.075 0.000 1.190 79 Y CA 0.146 58.276 58.100 0.050 0.000 1.215 79 Y CB 1.598 40.068 38.460 0.017 0.000 1.221 79 Y HN 0.701 nan 8.280 nan 0.000 0.486 80 D N 3.836 124.422 120.400 0.311 0.000 2.855 80 D HA 0.344 4.975 4.640 -0.016 0.000 0.241 80 D C -2.868 173.571 176.300 0.233 0.000 1.277 80 D CA -2.166 51.976 54.000 0.237 0.000 0.918 80 D CB 2.000 42.946 40.800 0.244 0.000 1.462 80 D HN 0.067 nan 8.370 nan 0.000 0.559 81 P HA 0.207 nan 4.420 nan 0.000 0.271 81 P C -2.570 174.800 177.300 0.116 0.000 1.238 81 P CA -0.849 62.318 63.100 0.111 0.000 0.794 81 P CB -0.116 31.624 31.700 0.068 0.000 0.959 82 P HA 0.174 nan 4.420 nan 0.000 0.269 82 P C -0.778 176.546 177.300 0.041 0.000 1.215 82 P CA 0.423 63.578 63.100 0.091 0.000 0.780 82 P CB 0.415 32.154 31.700 0.065 0.000 0.898 83 L N 1.541 122.777 121.223 0.021 0.000 2.431 83 L HA 0.312 4.642 4.340 -0.016 0.000 0.266 83 L C -0.265 176.561 176.870 -0.072 0.000 0.978 83 L CA -0.798 53.988 54.840 -0.090 0.000 0.822 83 L CB 1.956 43.837 42.059 -0.297 0.000 1.310 83 L HN 0.225 nan 8.230 nan 0.000 0.409 84 E N 3.469 123.624 120.200 -0.076 0.000 2.104 84 E HA 0.024 4.365 4.350 -0.016 0.000 0.278 84 E C -0.757 175.800 176.600 -0.073 0.000 1.127 84 E CA 0.174 56.542 56.400 -0.052 0.000 0.897 84 E CB 0.488 30.163 29.700 -0.042 0.000 1.043 84 E HN 0.508 nan 8.360 nan 0.000 0.410 85 D N 2.214 122.588 120.400 -0.044 0.000 3.082 85 D HA -0.139 4.491 4.640 -0.016 0.000 0.234 85 D C -0.087 176.156 176.300 -0.095 0.000 1.159 85 D CA 0.981 54.958 54.000 -0.038 0.000 0.875 85 D CB -0.628 40.156 40.800 -0.028 0.000 0.946 85 D HN 0.593 nan 8.370 nan 0.000 0.411 86 G N 0.638 109.354 108.800 -0.140 0.000 2.476 86 G HA2 0.617 4.567 3.960 -0.016 0.000 0.286 86 G HA3 0.617 4.567 3.960 -0.016 0.000 0.286 86 G C 0.192 175.119 174.900 0.045 0.000 1.177 86 G CA -0.096 44.846 45.100 -0.262 0.000 0.870 86 G HN 0.748 nan 8.290 nan 0.000 0.528 87 A N 1.689 124.540 122.820 0.051 0.000 2.566 87 A HA 0.449 4.759 4.320 -0.016 0.000 0.245 87 A C 0.424 178.137 177.584 0.215 0.000 1.056 87 A CA 0.570 52.678 52.037 0.119 0.000 0.757 87 A CB -0.123 18.922 19.000 0.075 0.000 0.979 87 A HN 0.508 nan 8.150 nan 0.000 0.508 88 M N 2.718 122.411 119.600 0.154 0.000 2.530 88 M HA 0.436 4.906 4.480 -0.016 0.000 0.307 88 M C -2.537 173.835 176.300 0.120 0.000 1.161 88 M CA -2.195 53.186 55.300 0.136 0.000 0.903 88 M CB 1.266 33.933 32.600 0.111 0.000 1.711 88 M HN 0.402 nan 8.290 nan 0.000 0.451 89 P HA 0.275 nan 4.420 nan 0.000 0.274 89 P C -0.467 176.866 177.300 0.055 0.000 1.237 89 P CA -0.394 62.764 63.100 0.097 0.000 0.793 89 P CB 0.269 32.017 31.700 0.080 0.000 0.977 90 S N 0.309 116.030 115.700 0.036 0.000 2.573 90 S HA 0.220 4.680 4.470 -0.016 0.000 0.277 90 S C 1.445 176.044 174.600 -0.001 0.000 1.346 90 S CA -0.056 58.153 58.200 0.014 0.000 1.034 90 S CB 0.303 63.503 63.200 0.001 0.000 0.879 90 S HN 0.563 nan 8.310 nan 0.000 0.528 91 A N 2.178 124.997 122.820 -0.000 0.000 1.940 91 A HA -0.147 4.163 4.320 -0.016 0.000 0.219 91 A C 2.332 179.903 177.584 -0.022 0.000 1.176 91 A CA 1.403 53.437 52.037 -0.005 0.000 0.631 91 A CB -0.737 18.262 19.000 -0.000 0.000 0.814 91 A HN 0.823 nan 8.150 nan 0.000 0.446 92 R N -0.675 119.807 120.500 -0.030 0.000 2.103 92 R HA -0.169 4.162 4.340 -0.016 0.000 0.234 92 R C 2.100 178.349 176.300 -0.086 0.000 1.132 92 R CA 2.047 58.117 56.100 -0.051 0.000 0.925 92 R CB -1.024 29.245 30.300 -0.052 0.000 0.842 92 R HN 0.474 nan 8.270 nan 0.000 0.430 93 L N 1.290 122.450 121.223 -0.105 0.000 2.079 93 L HA -0.199 4.132 4.340 -0.016 0.000 0.210 93 L C 2.659 179.470 176.870 -0.098 0.000 1.081 93 L CA 1.894 56.643 54.840 -0.153 0.000 0.752 93 L CB -0.501 41.484 42.059 -0.123 0.000 0.896 93 L HN 0.117 nan 8.230 nan 0.000 0.433 94 R N 0.118 120.590 120.500 -0.046 0.000 2.105 94 R HA -0.208 4.123 4.340 -0.016 0.000 0.239 94 R C 2.283 178.559 176.300 -0.040 0.000 1.135 94 R CA 1.934 58.018 56.100 -0.027 0.000 0.967 94 R CB -0.491 29.805 30.300 -0.007 0.000 0.861 94 R HN 0.419 nan 8.270 nan 0.000 0.442 95 K N -0.327 120.046 120.400 -0.046 0.000 2.002 95 K HA -0.145 4.166 4.320 -0.016 0.000 0.209 95 K C 1.930 178.499 176.600 -0.052 0.000 1.048 95 K CA 1.608 57.871 56.287 -0.040 0.000 0.930 95 K CB -0.324 32.154 32.500 -0.035 0.000 0.714 95 K HN 0.225 nan 8.250 nan 0.000 0.438 96 L N 2.059 123.231 121.223 -0.085 0.000 2.046 96 L HA -0.169 4.162 4.340 -0.016 0.000 0.208 96 L C 2.288 179.115 176.870 -0.072 0.000 1.077 96 L CA 1.927 56.710 54.840 -0.095 0.000 0.747 96 L CB -0.561 41.382 42.059 -0.194 0.000 0.896 96 L HN 0.319 nan 8.230 nan 0.000 0.432 97 E N -0.920 119.231 120.200 -0.082 0.000 2.085 97 E HA -0.221 4.119 4.350 -0.016 0.000 0.194 97 E C 2.031 178.591 176.600 -0.066 0.000 0.994 97 E CA 1.841 58.206 56.400 -0.059 0.000 0.801 97 E CB -0.070 29.603 29.700 -0.044 0.000 0.743 97 E HN 0.418 nan 8.360 nan 0.000 0.453 98 V N 1.011 120.889 119.914 -0.061 0.000 2.515 98 V HA -0.211 3.899 4.120 -0.016 0.000 0.250 98 V C 1.924 177.994 176.094 -0.039 0.000 1.058 98 V CA 2.062 64.325 62.300 -0.063 0.000 1.064 98 V CB -0.408 31.395 31.823 -0.033 0.000 0.675 98 V HN 0.279 nan 8.190 nan 0.000 0.461 99 E N -0.007 120.179 120.200 -0.024 0.000 2.216 99 E HA -0.019 4.321 4.350 -0.016 0.000 0.192 99 E C 2.250 178.854 176.600 0.006 0.000 0.988 99 E CA 0.955 57.349 56.400 -0.010 0.000 0.834 99 E CB -0.206 29.488 29.700 -0.010 0.000 0.772 99 E HN 0.599 nan 8.360 nan 0.000 0.479 100 A N 1.284 124.123 122.820 0.032 0.000 1.970 100 A HA -0.117 4.193 4.320 -0.016 0.000 0.216 100 A C 1.873 179.565 177.584 0.179 0.000 1.170 100 A CA 0.804 52.922 52.037 0.136 0.000 0.645 100 A CB -0.243 18.865 19.000 0.179 0.000 0.816 100 A HN 0.125 nan 8.150 nan 0.000 0.447 101 N N 0.570 119.285 118.700 0.025 0.000 2.084 101 N HA -0.159 4.571 4.740 -0.016 0.000 0.190 101 N C 1.311 176.828 175.510 0.011 0.000 1.030 101 N CA 1.516 54.535 53.050 -0.051 0.000 0.849 101 N CB -0.289 38.056 38.487 -0.237 0.000 1.012 101 N HN 0.423 nan 8.380 nan 0.000 0.423 102 N N 1.355 120.060 118.700 0.009 0.000 2.084 102 N HA -0.071 4.659 4.740 -0.016 0.000 0.190 102 N C 1.747 177.276 175.510 0.033 0.000 1.030 102 N CA 1.160 54.230 53.050 0.034 0.000 0.849 102 N CB -0.639 37.863 38.487 0.025 0.000 1.012 102 N HN 0.204 nan 8.380 nan 0.000 0.423 103 A N 0.148 122.961 122.820 -0.013 0.000 1.917 103 A HA -0.118 4.192 4.320 -0.016 0.000 0.219 103 A C 1.787 179.291 177.584 -0.134 0.000 1.182 103 A CA 1.266 53.229 52.037 -0.123 0.000 0.633 103 A CB -0.861 17.991 19.000 -0.246 0.000 0.819 103 A HN 0.259 nan 8.150 nan 0.000 0.448 104 F N -0.776 119.203 119.950 0.048 0.000 2.789 104 F HA 0.087 4.605 4.527 -0.015 0.000 0.300 104 F C 1.763 177.656 175.800 0.155 0.000 1.132 104 F CA 0.759 58.820 58.000 0.103 0.000 1.404 104 F CB -0.089 38.922 39.000 0.017 0.000 1.114 104 F HN 0.280 nan 8.300 nan 0.000 0.584 105 D N -0.393 120.148 120.400 0.234 0.000 2.194 105 D HA -0.115 4.516 4.640 -0.016 0.000 0.204 105 D C 2.019 178.425 176.300 0.176 0.000 0.964 105 D CA 1.069 55.183 54.000 0.190 0.000 0.846 105 D CB 0.156 41.044 40.800 0.146 0.000 0.962 105 D HN 0.260 nan 8.370 nan 0.000 0.490 106 Q N -1.116 118.769 119.800 0.143 0.000 2.123 106 Q HA -0.152 4.179 4.340 -0.016 0.000 0.199 106 Q C 1.670 177.760 176.000 0.150 0.000 0.966 106 Q CA 0.847 56.713 55.803 0.105 0.000 0.845 106 Q CB -0.182 28.588 28.738 0.053 0.000 0.907 106 Q HN 0.451 nan 8.270 nan 0.000 0.439 107 Y N 1.667 122.028 120.300 0.102 0.000 2.114 107 Y HA -0.261 4.279 4.550 -0.017 0.000 0.284 107 Y C 2.457 178.548 175.900 0.319 0.000 1.143 107 Y CA 1.758 59.979 58.100 0.201 0.000 1.135 107 Y CB -0.119 38.487 38.460 0.243 0.000 0.980 107 Y HN -0.102 nan 8.280 nan 0.000 0.499 108 R N 0.140 120.877 120.500 0.394 0.000 2.119 108 R HA -0.252 4.078 4.340 -0.016 0.000 0.246 108 R C 1.917 178.366 176.300 0.248 0.000 1.146 108 R CA 2.290 58.601 56.100 0.351 0.000 0.962 108 R CB -0.659 29.787 30.300 0.243 0.000 0.863 108 R HN 0.484 nan 8.270 nan 0.000 0.442 109 D N -0.117 120.368 120.400 0.142 0.000 2.075 109 D HA -0.132 4.499 4.640 -0.016 0.000 0.196 109 D C 2.084 178.381 176.300 -0.004 0.000 0.985 109 D CA 1.307 55.352 54.000 0.075 0.000 0.834 109 D CB -0.137 40.695 40.800 0.054 0.000 0.987 109 D HN 0.187 nan 8.370 nan 0.000 0.452 110 L N -0.855 120.324 121.223 -0.074 0.000 2.089 110 L HA -0.232 4.099 4.340 -0.016 0.000 0.213 110 L C 2.107 178.759 176.870 -0.362 0.000 1.079 110 L CA 1.360 56.063 54.840 -0.228 0.000 0.758 110 L CB -0.433 41.453 42.059 -0.289 0.000 0.891 110 L HN 0.232 nan 8.230 nan 0.000 0.433 111 Y N -3.149 116.954 120.300 -0.329 0.000 2.479 111 Y HA 0.046 4.585 4.550 -0.017 0.000 0.283 111 Y C 1.785 177.300 175.900 -0.642 0.000 1.109 111 Y CA 0.317 58.087 58.100 -0.549 0.000 1.239 111 Y CB 0.375 38.325 38.460 -0.851 0.000 1.108 111 Y HN -0.026 nan 8.280 nan 0.000 0.548 112 F N -0.633 119.256 119.950 -0.102 0.000 2.694 112 F HA 0.140 4.658 4.527 -0.015 0.000 0.292 112 F C 0.600 176.350 175.800 -0.082 0.000 1.121 112 F CA 0.023 57.948 58.000 -0.125 0.000 1.352 112 F CB 0.136 39.057 39.000 -0.131 0.000 1.107 112 F HN -0.172 nan 8.300 nan 0.000 0.597 113 E N 0.602 120.858 120.200 0.094 0.000 2.440 113 E HA -0.135 4.205 4.350 -0.016 0.000 0.246 113 E C 0.564 177.205 176.600 0.069 0.000 1.165 113 E CA 0.371 56.797 56.400 0.044 0.000 0.726 113 E CB -1.762 27.935 29.700 -0.005 0.000 1.271 113 E HN 0.619 nan 8.360 nan 0.000 0.397 114 G N -1.613 107.250 108.800 0.104 0.000 2.344 114 G HA2 0.535 4.485 3.960 -0.016 0.000 0.282 114 G HA3 0.535 4.485 3.960 -0.016 0.000 0.282 114 G C 0.095 175.039 174.900 0.072 0.000 1.281 114 G CA 0.105 45.254 45.100 0.081 0.000 0.877 114 G HN 0.997 nan 8.290 nan 0.000 0.494 115 G N -2.383 106.446 108.800 0.048 0.000 2.725 115 G HA2 0.331 4.281 3.960 -0.016 0.000 0.220 115 G HA3 0.331 4.281 3.960 -0.016 0.000 0.220 115 G C -0.370 174.546 174.900 0.026 0.000 1.357 115 G CA 0.418 45.525 45.100 0.010 0.000 0.866 115 G HN 1.810 nan 8.290 nan 0.000 0.548 116 V N 0.185 120.105 119.914 0.012 0.000 3.046 116 V HA 0.912 5.022 4.120 -0.016 0.000 0.316 116 V C 0.469 176.588 176.094 0.042 0.000 1.104 116 V CA 0.180 62.520 62.300 0.066 0.000 1.006 116 V CB 2.034 33.911 31.823 0.090 0.000 1.058 116 V HN 1.899 nan 8.190 nan 0.000 0.440 117 S N 0.804 116.555 115.700 0.084 0.000 2.564 117 S HA 0.876 5.337 4.470 -0.016 0.000 0.274 117 S C -0.942 173.653 174.600 -0.007 0.000 1.124 117 S CA -0.728 57.500 58.200 0.047 0.000 0.869 117 S CB 2.037 65.288 63.200 0.086 0.000 1.105 117 S HN 0.634 nan 8.310 nan 0.000 0.472 118 S N 0.471 116.125 115.700 -0.077 0.000 2.533 118 S HA 0.684 5.144 4.470 -0.016 0.000 0.271 118 S C -1.414 172.951 174.600 -0.392 0.000 1.143 118 S CA -0.669 57.366 58.200 -0.274 0.000 0.891 118 S CB 1.732 64.840 63.200 -0.155 0.000 1.105 118 S HN 0.763 nan 8.310 nan 0.000 0.468 119 V N 3.427 122.984 119.914 -0.596 0.000 2.531 119 V HA 0.520 4.630 4.120 -0.016 0.000 0.301 119 V C -1.730 174.003 176.094 -0.602 0.000 1.034 119 V CA -0.589 61.440 62.300 -0.451 0.000 0.865 119 V CB 1.186 32.870 31.823 -0.232 0.000 0.995 119 V HN 0.900 nan 8.190 nan 0.000 0.424 120 Y N 4.841 125.187 120.300 0.076 0.000 2.350 120 Y HA 0.689 5.228 4.550 -0.019 0.000 0.338 120 Y C -0.005 176.048 175.900 0.255 0.000 0.961 120 Y CA -0.747 57.448 58.100 0.160 0.000 1.100 120 Y CB 1.589 40.182 38.460 0.221 0.000 1.179 120 Y HN 0.395 nan 8.280 nan 0.000 0.454 121 L N 3.047 124.467 121.223 0.329 0.000 2.334 121 L HA 0.615 4.945 4.340 -0.016 0.000 0.270 121 L C -1.002 176.122 176.870 0.422 0.000 1.018 121 L CA -0.963 54.014 54.840 0.228 0.000 0.811 121 L CB 1.781 43.874 42.059 0.057 0.000 1.271 121 L HN 0.823 nan 8.230 nan 0.000 0.443 122 W N -0.339 121.044 121.300 0.139 0.000 3.296 122 W HA 0.462 5.112 4.660 -0.017 0.000 0.314 122 W C -1.264 175.332 176.519 0.128 0.000 1.238 122 W CA -0.836 56.578 57.345 0.114 0.000 1.193 122 W CB 0.494 30.025 29.460 0.118 0.000 1.383 122 W HN 0.252 nan 8.180 nan 0.000 0.545 123 D N 2.687 123.225 120.400 0.230 0.000 2.382 123 D HA 0.330 4.960 4.640 -0.016 0.000 0.245 123 D C -0.160 176.220 176.300 0.133 0.000 1.120 123 D CA 0.250 54.325 54.000 0.124 0.000 0.890 123 D CB 1.481 42.339 40.800 0.097 0.000 1.201 123 D HN 0.337 nan 8.370 nan 0.000 0.433 124 L N 1.421 122.685 121.223 0.069 0.000 2.333 124 L HA 0.139 4.469 4.340 -0.016 0.000 0.263 124 L C 1.106 177.983 176.870 0.013 0.000 1.014 124 L CA -0.967 53.907 54.840 0.055 0.000 0.820 124 L CB 1.898 43.963 42.059 0.009 0.000 1.352 124 L HN 0.183 nan 8.230 nan 0.000 0.421 125 D N -0.639 119.759 120.400 -0.004 0.000 2.154 125 D HA -0.191 4.440 4.640 -0.016 0.000 0.190 125 D C 0.756 176.869 176.300 -0.311 0.000 1.003 125 D CA 1.926 55.851 54.000 -0.124 0.000 0.849 125 D CB 0.041 40.815 40.800 -0.044 0.000 0.942 125 D HN 0.363 nan 8.370 nan 0.000 0.446 126 H N -0.707 118.370 119.070 0.012 0.000 2.386 126 H HA 0.525 5.072 4.556 -0.016 0.000 0.232 126 H C 0.952 176.272 175.328 -0.012 0.000 1.416 126 H CA 0.311 56.362 56.048 0.004 0.000 1.285 126 H CB 0.468 30.226 29.762 -0.006 0.000 1.625 126 H HN 0.208 nan 8.280 nan 0.000 0.521 127 G N 0.943 109.788 108.800 0.074 0.000 2.236 127 G HA2 -0.006 3.945 3.960 -0.016 0.000 0.231 127 G HA3 -0.006 3.945 3.960 -0.016 0.000 0.231 127 G C -1.356 173.629 174.900 0.141 0.000 1.334 127 G CA -0.299 44.846 45.100 0.076 0.000 1.137 127 G HN 0.335 nan 8.290 nan 0.000 0.482 128 F N -2.012 117.799 119.950 -0.231 0.000 2.831 128 F HA 0.943 5.460 4.527 -0.017 0.000 0.318 128 F C -0.242 175.290 175.800 -0.446 0.000 1.174 128 F CA -0.763 57.050 58.000 -0.313 0.000 0.918 128 F CB 1.121 39.948 39.000 -0.287 0.000 1.364 128 F HN 1.658 nan 8.300 nan 0.000 0.475 129 A N 0.069 122.505 122.820 -0.640 0.000 2.469 129 A HA 0.967 5.278 4.320 -0.016 0.000 0.299 129 A C -0.713 176.269 177.584 -1.004 0.000 1.098 129 A CA -0.474 50.965 52.037 -0.997 0.000 0.737 129 A CB 1.381 19.587 19.000 -1.323 0.000 1.312 129 A HN 1.792 nan 8.150 nan 0.000 0.414 130 G N -1.228 107.137 108.800 -0.726 0.000 2.672 130 G HA2 0.671 4.622 3.960 -0.016 0.000 0.292 130 G HA3 0.671 4.622 3.960 -0.016 0.000 0.292 130 G C -1.726 173.055 174.900 -0.198 0.000 1.375 130 G CA -0.241 44.648 45.100 -0.352 0.000 0.890 130 G HN 1.806 nan 8.290 nan 0.000 0.476 131 V N 0.748 120.684 119.914 0.037 0.000 2.623 131 V HA 0.711 4.821 4.120 -0.016 0.000 0.304 131 V C -1.394 174.699 176.094 -0.001 0.000 1.054 131 V CA -0.838 61.488 62.300 0.043 0.000 0.882 131 V CB 1.389 33.293 31.823 0.135 0.000 1.002 131 V HN 0.577 nan 8.190 nan 0.000 0.424 132 I N 7.639 128.154 120.570 -0.092 0.000 2.339 132 I HA 0.533 4.693 4.170 -0.016 0.000 0.290 132 I C -0.233 175.867 176.117 -0.028 0.000 0.994 132 I CA -0.020 61.141 61.300 -0.233 0.000 1.191 132 I CB 1.539 39.131 38.000 -0.679 0.000 1.343 132 I HN 0.462 nan 8.210 nan 0.000 0.458 133 L N 7.187 128.402 121.223 -0.012 0.000 2.365 133 L HA 0.695 5.025 4.340 -0.016 0.000 0.273 133 L C -0.672 176.227 176.870 0.049 0.000 1.000 133 L CA -0.603 54.274 54.840 0.062 0.000 0.819 133 L CB 1.880 44.016 42.059 0.128 0.000 1.284 133 L HN 0.440 nan 8.230 nan 0.000 0.418 134 I N 2.570 123.177 120.570 0.062 0.000 2.722 134 I HA 0.431 4.592 4.170 -0.016 0.000 0.295 134 I C -0.882 175.235 176.117 0.001 0.000 1.161 134 I CA -0.680 60.612 61.300 -0.015 0.000 1.032 134 I CB 2.738 40.681 38.000 -0.096 0.000 1.244 134 I HN 0.506 nan 8.210 nan 0.000 0.421 135 K N 4.507 124.877 120.400 -0.051 0.000 2.507 135 K HA 0.562 4.872 4.320 -0.016 0.000 0.251 135 K C -1.509 175.078 176.600 -0.020 0.000 0.943 135 K CA -0.756 55.552 56.287 0.035 0.000 0.794 135 K CB 2.302 34.840 32.500 0.063 0.000 1.188 135 K HN 0.518 nan 8.250 nan 0.000 0.428 136 K N 2.634 123.073 120.400 0.064 0.000 2.578 136 K HA 0.539 4.850 4.320 -0.016 0.000 0.250 136 K C -1.720 174.980 176.600 0.167 0.000 0.955 136 K CA -0.411 55.919 56.287 0.072 0.000 0.825 136 K CB 1.866 34.389 32.500 0.038 0.000 1.151 136 K HN 0.572 nan 8.250 nan 0.000 0.432 137 A N 2.817 125.712 122.820 0.125 0.000 2.306 137 A HA 0.769 5.080 4.320 -0.016 0.000 0.330 137 A C 0.343 177.995 177.584 0.113 0.000 1.146 137 A CA -0.250 51.865 52.037 0.130 0.000 0.827 137 A CB 0.914 19.972 19.000 0.096 0.000 1.178 137 A HN 0.838 nan 8.150 nan 0.000 0.490 138 G N -0.268 108.602 108.800 0.117 0.000 2.588 138 G HA2 0.371 4.321 3.960 -0.016 0.000 0.278 138 G HA3 0.371 4.321 3.960 -0.016 0.000 0.278 138 G C -0.026 174.916 174.900 0.069 0.000 1.307 138 G CA 0.368 45.523 45.100 0.093 0.000 1.016 138 G HN 0.705 nan 8.290 nan 0.000 0.503 139 D N -2.155 118.278 120.400 0.055 0.000 2.301 139 D HA 0.231 4.861 4.640 -0.016 0.000 0.206 139 D C 1.661 177.985 176.300 0.040 0.000 0.979 139 D CA 0.875 54.901 54.000 0.042 0.000 0.874 139 D CB 0.018 40.837 40.800 0.032 0.000 0.968 139 D HN 1.046 nan 8.370 nan 0.000 0.510 140 G N 0.478 109.305 108.800 0.044 0.000 2.144 140 G HA2 -0.253 3.698 3.960 -0.016 0.000 0.218 140 G HA3 -0.253 3.698 3.960 -0.016 0.000 0.218 140 G C 0.255 175.175 174.900 0.032 0.000 0.988 140 G CA 0.134 45.259 45.100 0.041 0.000 0.659 140 G HN 0.706 nan 8.290 nan 0.000 0.522 141 S N 0.643 116.360 115.700 0.030 0.000 2.525 141 S HA 0.480 4.940 4.470 -0.016 0.000 0.285 141 S C 1.049 175.662 174.600 0.022 0.000 1.283 141 S CA 0.920 59.133 58.200 0.022 0.000 1.072 141 S CB 1.199 64.410 63.200 0.018 0.000 0.867 141 S HN 0.949 nan 8.310 nan 0.000 0.492 142 K N 1.112 121.523 120.400 0.018 0.000 3.423 142 K HA -0.171 4.140 4.320 -0.016 0.000 0.306 142 K C 0.029 176.643 176.600 0.025 0.000 1.331 142 K CA 0.952 57.250 56.287 0.018 0.000 0.905 142 K CB -2.227 30.281 32.500 0.014 0.000 1.332 142 K HN 0.980 nan 8.250 nan 0.000 0.473 143 K N -0.923 119.494 120.400 0.027 0.000 3.130 143 K HA -0.173 4.138 4.320 -0.016 0.000 0.282 143 K C 0.074 176.699 176.600 0.042 0.000 1.145 143 K CA 1.570 57.877 56.287 0.032 0.000 0.831 143 K CB -1.285 31.232 32.500 0.028 0.000 1.226 143 K HN 0.509 nan 8.250 nan 0.000 0.478 144 I N 1.542 122.141 120.570 0.048 0.000 2.362 144 I HA 0.170 4.331 4.170 -0.016 0.000 0.289 144 I C 0.162 176.325 176.117 0.076 0.000 0.994 144 I CA -0.850 60.489 61.300 0.065 0.000 1.158 144 I CB 1.445 39.483 38.000 0.064 0.000 1.315 144 I HN -0.000 nan 8.210 nan 0.000 0.451 145 K N 5.042 125.497 120.400 0.090 0.000 2.156 145 K HA 0.714 5.024 4.320 -0.016 0.000 0.271 145 K C -0.011 176.674 176.600 0.143 0.000 0.995 145 K CA -0.579 55.769 56.287 0.102 0.000 0.890 145 K CB 2.009 34.563 32.500 0.090 0.000 1.073 145 K HN 0.799 nan 8.250 nan 0.000 0.454 146 G N 0.729 109.622 108.800 0.156 0.000 2.682 146 G HA2 0.490 4.441 3.960 -0.016 0.000 0.300 146 G HA3 0.490 4.441 3.960 -0.016 0.000 0.300 146 G C -1.690 173.348 174.900 0.230 0.000 1.391 146 G CA -0.444 44.779 45.100 0.206 0.000 0.990 146 G HN 0.656 nan 8.290 nan 0.000 0.501 147 C N 3.227 122.710 119.300 0.306 0.000 2.609 147 C HA 0.866 5.316 4.460 -0.016 0.000 0.313 147 C C -1.431 173.819 174.990 0.435 0.000 1.175 147 C CA -0.812 58.412 59.018 0.344 0.000 1.434 147 C CB 1.111 29.034 27.740 0.304 0.000 2.005 147 C HN 0.794 nan 8.230 nan 0.000 0.471 148 W N 5.870 127.283 121.300 0.188 0.000 2.475 148 W HA 0.540 5.182 4.660 -0.029 0.000 0.317 148 W C -1.536 175.060 176.519 0.127 0.000 1.046 148 W CA -0.161 57.270 57.345 0.144 0.000 1.215 148 W CB 1.483 31.055 29.460 0.188 0.000 1.335 148 W HN 0.642 nan 8.180 nan 0.000 0.471 149 D N 3.765 124.193 120.400 0.046 0.000 2.408 149 D HA 0.272 4.903 4.640 -0.016 0.000 0.243 149 D C -0.742 175.516 176.300 -0.069 0.000 1.075 149 D CA -0.143 53.926 54.000 0.114 0.000 0.832 149 D CB 2.094 43.023 40.800 0.214 0.000 1.162 149 D HN 0.044 nan 8.370 nan 0.000 0.515 150 S N 1.613 117.388 115.700 0.126 0.000 2.462 150 S HA 0.599 5.059 4.470 -0.016 0.000 0.294 150 S C 0.226 174.767 174.600 -0.097 0.000 1.144 150 S CA -0.614 57.602 58.200 0.026 0.000 1.088 150 S CB 0.831 64.225 63.200 0.324 0.000 1.009 150 S HN 0.280 nan 8.310 nan 0.000 0.484 151 I N 4.192 124.594 120.570 -0.280 0.000 2.493 151 I HA 0.267 4.427 4.170 -0.016 0.000 0.279 151 I C -0.743 175.175 176.117 -0.332 0.000 1.045 151 I CA -0.495 60.696 61.300 -0.183 0.000 1.106 151 I CB 0.928 38.912 38.000 -0.027 0.000 1.216 151 I HN 0.549 nan 8.210 nan 0.000 0.459 152 H N 5.814 124.880 119.070 -0.005 0.000 2.581 152 H HA 0.427 4.975 4.556 -0.014 0.000 0.308 152 H C -0.634 174.651 175.328 -0.070 0.000 1.040 152 H CA -0.640 55.379 56.048 -0.047 0.000 1.231 152 H CB 2.112 31.812 29.762 -0.104 0.000 1.396 152 H HN 0.194 nan 8.280 nan 0.000 0.467 153 V N 4.637 124.568 119.914 0.029 0.000 2.347 153 V HA 0.158 4.269 4.120 -0.016 0.000 0.280 153 V C 0.211 176.270 176.094 -0.058 0.000 1.021 153 V CA -0.690 61.582 62.300 -0.047 0.000 0.847 153 V CB 1.900 33.691 31.823 -0.054 0.000 0.990 153 V HN 0.436 nan 8.190 nan 0.000 0.444 154 V N 4.918 124.754 119.914 -0.129 0.000 2.495 154 V HA 0.563 4.674 4.120 -0.016 0.000 0.298 154 V C -0.290 175.653 176.094 -0.252 0.000 1.031 154 V CA -0.340 61.875 62.300 -0.142 0.000 0.871 154 V CB 1.918 33.673 31.823 -0.113 0.000 0.988 154 V HN 1.023 nan 8.190 nan 0.000 0.432 155 E N 4.217 124.290 120.200 -0.212 0.000 2.191 155 E HA 0.622 4.963 4.350 -0.016 0.000 0.278 155 E C -1.639 174.737 176.600 -0.374 0.000 0.972 155 E CA -0.583 55.642 56.400 -0.291 0.000 0.804 155 E CB 2.009 31.613 29.700 -0.161 0.000 1.110 155 E HN 0.549 nan 8.360 nan 0.000 0.394 156 V N 4.877 124.432 119.914 -0.600 0.000 2.349 156 V HA 0.184 4.295 4.120 -0.016 0.000 0.284 156 V C -0.758 175.005 176.094 -0.552 0.000 1.014 156 V CA -0.681 61.158 62.300 -0.769 0.000 0.826 156 V CB 1.383 32.425 31.823 -1.301 0.000 1.009 156 V HN 0.727 nan 8.190 nan 0.000 0.431 157 Q N 3.652 123.219 119.800 -0.388 0.000 2.421 157 Q HA 0.341 4.672 4.340 -0.016 0.000 0.242 157 Q C -0.198 175.710 176.000 -0.153 0.000 1.024 157 Q CA -0.065 55.626 55.803 -0.186 0.000 0.891 157 Q CB 1.047 29.745 28.738 -0.067 0.000 1.222 157 Q HN 0.691 nan 8.270 nan 0.000 0.483 158 E N 3.231 123.386 120.200 -0.074 0.000 2.313 158 E HA 0.139 4.479 4.350 -0.016 0.000 0.276 158 E C -0.349 176.263 176.600 0.020 0.000 1.031 158 E CA -0.398 56.012 56.400 0.017 0.000 0.857 158 E CB 0.791 30.558 29.700 0.112 0.000 1.040 158 E HN 0.341 nan 8.360 nan 0.000 0.408 159 K N 1.081 121.489 120.400 0.013 0.000 2.095 159 K HA 0.333 4.643 4.320 -0.016 0.000 0.252 159 K C 0.455 177.067 176.600 0.019 0.000 0.977 159 K CA -0.685 55.600 56.287 -0.004 0.000 0.900 159 K CB 1.417 33.906 32.500 -0.019 0.000 1.060 159 K HN 0.248 nan 8.250 nan 0.000 0.449 160 S N 0.957 116.662 115.700 0.009 0.000 2.387 160 S HA -0.243 4.218 4.470 -0.016 0.000 0.230 160 S C 1.975 176.589 174.600 0.023 0.000 1.035 160 S CA 1.988 60.203 58.200 0.024 0.000 1.014 160 S CB -0.515 62.693 63.200 0.012 0.000 0.836 160 S HN 0.816 nan 8.310 nan 0.000 0.466 161 S N 1.322 117.031 115.700 0.014 0.000 2.359 161 S HA -0.003 4.457 4.470 -0.016 0.000 0.222 161 S C 2.033 176.647 174.600 0.022 0.000 1.038 161 S CA 1.369 59.578 58.200 0.014 0.000 1.051 161 S CB -1.360 61.845 63.200 0.009 0.000 0.944 161 S HN 1.102 nan 8.310 nan 0.000 0.433 162 G N 1.704 110.521 108.800 0.028 0.000 2.176 162 G HA2 -0.305 3.646 3.960 -0.016 0.000 0.253 162 G HA3 -0.305 3.646 3.960 -0.016 0.000 0.253 162 G C 0.918 175.832 174.900 0.023 0.000 0.979 162 G CA 0.365 45.489 45.100 0.039 0.000 0.641 162 G HN 0.628 nan 8.290 nan 0.000 0.530 163 R N 0.443 120.954 120.500 0.018 0.000 2.148 163 R HA 0.121 4.451 4.340 -0.016 0.000 0.223 163 R C 1.300 177.612 176.300 0.020 0.000 1.088 163 R CA 1.576 57.683 56.100 0.012 0.000 0.985 163 R CB -0.458 29.848 30.300 0.011 0.000 0.880 163 R HN 0.811 nan 8.270 nan 0.000 0.451 164 T N -2.412 112.160 114.554 0.031 0.000 2.865 164 T HA 0.790 5.130 4.350 -0.016 0.000 0.294 164 T C -0.957 173.775 174.700 0.053 0.000 1.119 164 T CA -0.716 61.416 62.100 0.054 0.000 1.007 164 T CB 2.499 71.401 68.868 0.057 0.000 1.225 164 T HN 0.182 nan 8.240 nan 0.000 0.515 165 A N 0.627 123.487 122.820 0.067 0.000 2.527 165 A HA 0.760 5.071 4.320 -0.016 0.000 0.293 165 A C -1.449 176.051 177.584 -0.140 0.000 1.117 165 A CA -0.816 51.168 52.037 -0.087 0.000 0.723 165 A CB 1.254 20.139 19.000 -0.193 0.000 1.313 165 A HN 1.160 nan 8.150 nan 0.000 0.411 166 H N -0.414 118.440 119.070 -0.360 0.000 2.457 166 H HA 0.685 5.232 4.556 -0.015 0.000 0.335 166 H C -1.956 173.122 175.328 -0.416 0.000 1.115 166 H CA -0.281 55.628 56.048 -0.231 0.000 1.219 166 H CB 0.776 30.461 29.762 -0.127 0.000 1.471 166 H HN 0.486 nan 8.280 nan 0.000 0.491 167 Y N 2.959 122.944 120.300 -0.526 0.000 2.338 167 Y HA 0.330 4.870 4.550 -0.016 0.000 0.333 167 Y C -0.376 175.263 175.900 -0.436 0.000 0.968 167 Y CA -0.950 56.923 58.100 -0.379 0.000 1.123 167 Y CB 1.637 39.960 38.460 -0.228 0.000 1.165 167 Y HN 0.461 nan 8.280 nan 0.000 0.452 168 K N 3.961 124.265 120.400 -0.159 0.000 2.334 168 K HA 0.470 4.781 4.320 -0.016 0.000 0.265 168 K C -1.417 175.152 176.600 -0.052 0.000 1.039 168 K CA -0.599 55.627 56.287 -0.101 0.000 0.920 168 K CB 1.404 33.872 32.500 -0.053 0.000 1.160 168 K HN 0.405 nan 8.250 nan 0.000 0.451 169 L N 2.369 123.573 121.223 -0.031 0.000 2.296 169 L HA 0.399 4.730 4.340 -0.016 0.000 0.286 169 L C -0.837 176.042 176.870 0.015 0.000 1.023 169 L CA 0.240 55.075 54.840 -0.008 0.000 0.812 169 L CB 1.782 43.837 42.059 -0.008 0.000 1.223 169 L HN 0.482 nan 8.230 nan 0.000 0.421 170 T N 3.418 117.988 114.554 0.027 0.000 2.791 170 T HA 0.523 4.864 4.350 -0.016 0.000 0.288 170 T C -0.584 174.142 174.700 0.043 0.000 0.999 170 T CA -0.390 61.732 62.100 0.036 0.000 0.952 170 T CB 0.925 69.818 68.868 0.041 0.000 0.938 170 T HN 0.600 nan 8.240 nan 0.000 0.444 171 S N 2.430 118.154 115.700 0.040 0.000 2.502 171 S HA 0.709 5.170 4.470 -0.016 0.000 0.304 171 S C -0.230 174.330 174.600 -0.067 0.000 1.097 171 S CA -0.686 57.521 58.200 0.013 0.000 1.045 171 S CB 1.568 64.874 63.200 0.177 0.000 1.019 171 S HN 0.660 nan 8.310 nan 0.000 0.481 172 T N 2.302 116.759 114.554 -0.162 0.000 2.876 172 T HA 0.616 4.956 4.350 -0.016 0.000 0.289 172 T C -0.931 173.626 174.700 -0.239 0.000 1.014 172 T CA -0.503 61.507 62.100 -0.151 0.000 0.986 172 T CB 1.502 70.317 68.868 -0.088 0.000 1.021 172 T HN 0.329 nan 8.240 nan 0.000 0.458 173 V N 4.319 124.066 119.914 -0.278 0.000 2.531 173 V HA 0.471 4.582 4.120 -0.016 0.000 0.301 173 V C -0.370 175.431 176.094 -0.489 0.000 1.034 173 V CA -0.849 61.178 62.300 -0.456 0.000 0.865 173 V CB 1.712 33.120 31.823 -0.692 0.000 0.995 173 V HN 0.848 nan 8.190 nan 0.000 0.424 174 M N 6.030 125.355 119.600 -0.460 0.000 2.157 174 M HA 0.567 5.038 4.480 -0.016 0.000 0.354 174 M C -1.051 174.704 176.300 -0.909 0.000 1.170 174 M CA -0.628 54.297 55.300 -0.624 0.000 1.060 174 M CB 1.548 34.078 32.600 -0.115 0.000 1.615 174 M HN 0.406 nan 8.290 nan 0.000 0.460 175 L N 4.822 125.406 121.223 -1.065 0.000 2.313 175 L HA 0.633 4.964 4.340 -0.016 0.000 0.283 175 L C -2.101 174.357 176.870 -0.687 0.000 1.013 175 L CA -0.067 54.312 54.840 -0.770 0.000 0.816 175 L CB 1.022 42.559 42.059 -0.870 0.000 1.236 175 L HN 0.684 nan 8.230 nan 0.000 0.419 176 W N 6.664 128.002 121.300 0.063 0.000 2.587 176 W HA 0.688 5.362 4.660 0.024 0.000 0.324 176 W C -1.335 175.263 176.519 0.131 0.000 1.008 176 W CA -0.484 56.927 57.345 0.109 0.000 1.265 176 W CB 1.122 30.623 29.460 0.070 0.000 1.328 176 W HN 0.243 nan 8.180 nan 0.000 0.432 177 L N 4.511 125.942 121.223 0.346 0.000 2.381 177 L HA 0.657 4.988 4.340 -0.016 0.000 0.268 177 L C -0.097 176.908 176.870 0.224 0.000 0.997 177 L CA -0.963 54.041 54.840 0.272 0.000 0.818 177 L CB 1.890 44.124 42.059 0.292 0.000 1.310 177 L HN 0.445 nan 8.230 nan 0.000 0.416 178 Q N 1.192 121.095 119.800 0.173 0.000 2.534 178 Q HA 0.810 5.141 4.340 -0.016 0.000 0.290 178 Q C -1.612 174.449 176.000 0.102 0.000 0.991 178 Q CA -0.823 55.058 55.803 0.130 0.000 0.783 178 Q CB 2.856 31.662 28.738 0.113 0.000 1.470 178 Q HN 0.571 nan 8.270 nan 0.000 0.406 179 T N 1.039 115.642 114.554 0.082 0.000 2.977 179 T HA 0.345 4.685 4.350 -0.016 0.000 0.345 179 T C -1.559 173.172 174.700 0.052 0.000 1.562 179 T CA -0.773 61.366 62.100 0.065 0.000 1.090 179 T CB 1.221 70.129 68.868 0.066 0.000 1.383 179 T HN 0.696 nan 8.240 nan 0.000 0.484 180 N N 1.310 120.035 118.700 0.041 0.000 2.569 180 N HA 0.518 5.248 4.740 -0.016 0.000 0.254 180 N C -1.273 174.255 175.510 0.029 0.000 1.004 180 N CA -0.531 52.539 53.050 0.033 0.000 0.904 180 N CB 0.542 39.046 38.487 0.028 0.000 1.165 180 N HN 0.407 nan 8.380 nan 0.000 0.513 181 K N 0.898 121.315 120.400 0.029 0.000 2.375 181 K HA 0.433 4.743 4.320 -0.016 0.000 0.249 181 K C -0.795 175.817 176.600 0.021 0.000 0.942 181 K CA -0.816 55.486 56.287 0.024 0.000 0.806 181 K CB 1.569 34.084 32.500 0.026 0.000 1.227 181 K HN 0.280 nan 8.250 nan 0.000 0.430 182 T N 1.593 116.158 114.554 0.018 0.000 2.751 182 T HA 0.242 4.582 4.350 -0.016 0.000 0.279 182 T C 0.553 175.263 174.700 0.016 0.000 0.941 182 T CA 0.134 62.244 62.100 0.016 0.000 1.192 182 T CB 0.293 69.169 68.868 0.013 0.000 0.883 182 T HN 0.855 nan 8.240 nan 0.000 0.534 183 G N 0.999 109.809 108.800 0.017 0.000 3.311 183 G HA2 0.452 4.403 3.960 -0.016 0.000 0.130 183 G HA3 0.452 4.403 3.960 -0.016 0.000 0.130 183 G C 0.298 175.208 174.900 0.018 0.000 1.323 183 G CA 0.824 45.935 45.100 0.018 0.000 1.262 183 G HN 0.782 nan 8.290 nan 0.000 0.678 184 S N -1.949 113.763 115.700 0.020 0.000 3.137 184 S HA 0.151 4.611 4.470 -0.016 0.000 0.254 184 S C 1.953 176.567 174.600 0.025 0.000 1.416 184 S CA 1.788 60.003 58.200 0.025 0.000 3.161 184 S CB -1.569 61.647 63.200 0.028 0.000 0.521 184 S HN 2.776 nan 8.310 nan 0.000 0.472 185 G N 1.341 110.155 108.800 0.023 0.000 2.601 185 G HA2 -0.211 3.740 3.960 -0.016 0.000 0.261 185 G HA3 -0.211 3.740 3.960 -0.016 0.000 0.261 185 G C -0.072 174.844 174.900 0.028 0.000 1.289 185 G CA 0.736 45.849 45.100 0.022 0.000 0.920 185 G HN 1.887 nan 8.290 nan 0.000 0.571 186 T N -0.207 114.363 114.554 0.027 0.000 2.901 186 T HA 0.472 4.813 4.350 -0.016 0.000 0.301 186 T C 0.431 175.154 174.700 0.038 0.000 1.012 186 T CA 0.945 63.064 62.100 0.032 0.000 1.135 186 T CB 1.234 70.120 68.868 0.029 0.000 0.936 186 T HN 0.938 nan 8.240 nan 0.000 0.539 187 M N 3.486 123.115 119.600 0.049 0.000 2.224 187 M HA 0.399 4.869 4.480 -0.016 0.000 0.281 187 M C -1.711 174.634 176.300 0.075 0.000 1.025 187 M CA -0.647 54.687 55.300 0.058 0.000 0.954 187 M CB 1.485 34.123 32.600 0.063 0.000 1.639 187 M HN 0.519 nan 8.290 nan 0.000 0.461 188 N N 5.174 123.918 118.700 0.074 0.000 2.491 188 N HA 0.414 5.145 4.740 -0.016 0.000 0.274 188 N C -2.320 173.248 175.510 0.096 0.000 1.023 188 N CA -0.386 52.724 53.050 0.099 0.000 0.902 188 N CB 1.737 40.278 38.487 0.090 0.000 1.267 188 N HN 0.770 nan 8.380 nan 0.000 0.503 189 L N 3.463 124.762 121.223 0.127 0.000 2.301 189 L HA 0.793 5.123 4.340 -0.016 0.000 0.278 189 L C 0.014 176.967 176.870 0.137 0.000 1.022 189 L CA -0.280 54.603 54.840 0.072 0.000 0.854 189 L CB 0.884 42.996 42.059 0.089 0.000 1.226 189 L HN 0.571 nan 8.230 nan 0.000 0.429 190 G N 1.807 110.649 108.800 0.071 0.000 2.605 190 G HA2 0.837 4.788 3.960 -0.016 0.000 0.296 190 G HA3 0.837 4.788 3.960 -0.016 0.000 0.296 190 G C -0.641 174.165 174.900 -0.155 0.000 1.304 190 G CA -0.230 44.940 45.100 0.116 0.000 0.941 190 G HN 1.026 nan 8.290 nan 0.000 0.475 191 G N -0.964 107.515 108.800 -0.534 0.000 2.373 191 G HA2 0.637 4.587 3.960 -0.016 0.000 0.250 191 G HA3 0.637 4.587 3.960 -0.016 0.000 0.250 191 G C -0.638 173.912 174.900 -0.584 0.000 1.304 191 G CA 0.836 45.669 45.100 -0.445 0.000 0.948 191 G HN 2.218 nan 8.290 nan 0.000 0.474 192 S N -1.301 114.218 115.700 -0.302 0.000 2.558 192 S HA 0.705 5.165 4.470 -0.016 0.000 0.277 192 S C -1.275 173.229 174.600 -0.161 0.000 1.143 192 S CA -0.875 57.161 58.200 -0.274 0.000 0.865 192 S CB 1.402 64.466 63.200 -0.225 0.000 1.102 192 S HN 1.081 nan 8.310 nan 0.000 0.454 193 L N 1.459 122.585 121.223 -0.161 0.000 2.342 193 L HA 0.810 5.141 4.340 -0.016 0.000 0.271 193 L C -0.398 176.414 176.870 -0.097 0.000 1.008 193 L CA -0.646 54.130 54.840 -0.107 0.000 0.818 193 L CB 2.370 44.375 42.059 -0.090 0.000 1.296 193 L HN 0.843 nan 8.230 nan 0.000 0.427 194 T N 1.288 115.807 114.554 -0.059 0.000 2.900 194 T HA 0.680 5.020 4.350 -0.016 0.000 0.295 194 T C -0.647 174.042 174.700 -0.018 0.000 1.044 194 T CA -0.802 61.275 62.100 -0.039 0.000 0.995 194 T CB 2.482 71.336 68.868 -0.024 0.000 1.072 194 T HN 0.489 nan 8.240 nan 0.000 0.473 195 R N 0.805 121.304 120.500 -0.003 0.000 2.680 195 R HA 0.429 4.760 4.340 -0.016 0.000 0.269 195 R C -1.308 175.004 176.300 0.020 0.000 1.026 195 R CA -0.792 55.314 56.100 0.010 0.000 0.889 195 R CB 2.387 32.695 30.300 0.014 0.000 1.241 195 R HN 0.589 nan 8.270 nan 0.000 0.463 196 Q N 1.805 121.617 119.800 0.020 0.000 2.348 196 Q HA 0.599 4.929 4.340 -0.016 0.000 0.271 196 Q C -0.771 175.240 176.000 0.018 0.000 1.067 196 Q CA -0.662 55.154 55.803 0.021 0.000 0.839 196 Q CB 2.844 31.595 28.738 0.022 0.000 1.354 196 Q HN 0.331 nan 8.270 nan 0.000 0.447 197 M N 0.886 120.492 119.600 0.011 0.000 2.619 197 M HA 0.450 4.920 4.480 -0.016 0.000 0.297 197 M C -1.350 174.942 176.300 -0.012 0.000 1.229 197 M CA -0.533 54.768 55.300 0.002 0.000 0.860 197 M CB 2.915 35.511 32.600 -0.006 0.000 1.741 197 M HN 0.517 nan 8.290 nan 0.000 0.462 198 E N 1.741 121.934 120.200 -0.012 0.000 2.294 198 E HA 0.438 4.778 4.350 -0.016 0.000 0.272 198 E C -1.802 174.780 176.600 -0.031 0.000 0.896 198 E CA -0.424 55.948 56.400 -0.047 0.000 0.802 198 E CB 2.133 31.864 29.700 0.051 0.000 1.267 198 E HN 0.465 nan 8.360 nan 0.000 0.406 199 K N 2.492 122.822 120.400 -0.116 0.000 2.508 199 K HA 0.378 4.688 4.320 -0.016 0.000 0.260 199 K C -1.745 174.902 176.600 0.079 0.000 0.949 199 K CA -0.839 55.452 56.287 0.006 0.000 0.834 199 K CB 1.746 34.246 32.500 0.000 0.000 1.365 199 K HN 0.387 nan 8.250 nan 0.000 0.437 200 D N 1.656 122.160 120.400 0.173 0.000 2.308 200 D HA 0.263 4.894 4.640 -0.016 0.000 0.242 200 D C -0.873 175.533 176.300 0.175 0.000 1.059 200 D CA -0.307 53.828 54.000 0.226 0.000 0.830 200 D CB 1.322 42.245 40.800 0.205 0.000 1.161 200 D HN 0.144 nan 8.370 nan 0.000 0.494 201 E N 0.678 121.027 120.200 0.249 0.000 2.336 201 E HA 0.406 4.746 4.350 -0.016 0.000 0.267 201 E C -0.579 176.119 176.600 0.163 0.000 0.906 201 E CA -0.786 55.712 56.400 0.164 0.000 0.781 201 E CB 1.827 31.572 29.700 0.074 0.000 1.261 201 E HN 0.227 nan 8.360 nan 0.000 0.436 202 T N 0.889 115.492 114.554 0.082 0.000 2.794 202 T HA 0.287 4.627 4.350 -0.016 0.000 0.296 202 T C 0.050 174.772 174.700 0.036 0.000 0.949 202 T CA -0.427 61.705 62.100 0.054 0.000 1.101 202 T CB 0.468 69.350 68.868 0.024 0.000 0.905 202 T HN 0.086 nan 8.240 nan 0.000 0.516 203 V N 4.405 124.328 119.914 0.015 0.000 2.350 203 V HA 0.627 4.737 4.120 -0.016 0.000 0.276 203 V C 0.336 176.393 176.094 -0.061 0.000 1.028 203 V CA -0.618 61.641 62.300 -0.068 0.000 0.860 203 V CB 0.441 32.173 31.823 -0.152 0.000 0.990 203 V HN 1.097 nan 8.190 nan 0.000 0.453 204 S N 1.917 117.580 115.700 -0.062 0.000 2.776 204 S HA 0.457 4.918 4.470 -0.016 0.000 0.292 204 S C 0.249 174.823 174.600 -0.042 0.000 1.187 204 S CA -0.736 57.440 58.200 -0.041 0.000 0.834 204 S CB 1.759 64.945 63.200 -0.024 0.000 1.199 204 S HN 0.426 nan 8.310 nan 0.000 0.514 205 D N 1.574 121.957 120.400 -0.028 0.000 2.178 205 D HA -0.033 4.597 4.640 -0.016 0.000 0.202 205 D C 1.955 178.241 176.300 -0.024 0.000 0.974 205 D CA 1.866 55.852 54.000 -0.023 0.000 0.841 205 D CB -0.291 40.500 40.800 -0.016 0.000 0.953 205 D HN 0.618 nan 8.370 nan 0.000 0.478 206 S N -1.226 114.460 115.700 -0.023 0.000 2.524 206 S HA 0.070 4.531 4.470 -0.016 0.000 0.216 206 S C 1.094 175.677 174.600 -0.028 0.000 0.987 206 S CA -0.236 57.951 58.200 -0.023 0.000 0.909 206 S CB 0.498 63.687 63.200 -0.018 0.000 0.781 206 S HN -0.028 nan 8.310 nan 0.000 0.521 207 S N 3.145 118.825 115.700 -0.033 0.000 2.204 207 S HA 0.533 4.994 4.470 -0.016 0.000 0.147 207 S C -3.002 171.566 174.600 -0.053 0.000 1.711 207 S CA -1.384 56.793 58.200 -0.039 0.000 1.274 207 S CB 0.509 63.691 63.200 -0.031 0.000 1.257 207 S HN 0.201 nan 8.310 nan 0.000 0.404 208 P HA 0.325 nan 4.420 nan 0.000 0.276 208 P C 0.951 178.243 177.300 -0.013 0.000 1.261 208 P CA -0.420 62.643 63.100 -0.062 0.000 0.800 208 P CB 0.448 32.135 31.700 -0.022 0.000 1.066 209 H N 0.222 119.373 119.070 0.135 0.000 2.319 209 H HA -0.117 4.429 4.556 -0.016 0.000 0.297 209 H C 1.786 177.181 175.328 0.110 0.000 1.097 209 H CA 1.792 57.974 56.048 0.222 0.000 1.285 209 H CB -0.653 29.341 29.762 0.388 0.000 1.368 209 H HN 0.332 nan 8.280 nan 0.000 0.495 210 I N 0.351 121.042 120.570 0.202 0.000 2.493 210 I HA -0.190 3.970 4.170 -0.016 0.000 0.254 210 I C 2.717 178.800 176.117 -0.056 0.000 1.160 210 I CA 0.748 62.100 61.300 0.085 0.000 1.445 210 I CB -0.296 37.725 38.000 0.034 0.000 1.086 210 I HN 0.156 nan 8.210 nan 0.000 0.433 211 A N 1.226 124.013 122.820 -0.055 0.000 1.872 211 A HA -0.158 4.152 4.320 -0.016 0.000 0.214 211 A C 2.101 179.611 177.584 -0.123 0.000 1.187 211 A CA 1.464 53.442 52.037 -0.098 0.000 0.614 211 A CB -0.527 18.430 19.000 -0.071 0.000 0.826 211 A HN 0.366 nan 8.150 nan 0.000 0.442 212 N N 0.312 118.928 118.700 -0.140 0.000 2.084 212 N HA -0.112 4.619 4.740 -0.016 0.000 0.190 212 N C 1.712 177.009 175.510 -0.355 0.000 1.030 212 N CA 1.658 54.530 53.050 -0.297 0.000 0.849 212 N CB -0.456 37.733 38.487 -0.496 0.000 1.012 212 N HN 0.553 nan 8.380 nan 0.000 0.423 213 I N 0.814 121.235 120.570 -0.248 0.000 2.179 213 I HA -0.154 4.006 4.170 -0.016 0.000 0.242 213 I C 2.510 178.603 176.117 -0.040 0.000 1.088 213 I CA 1.254 62.476 61.300 -0.130 0.000 1.357 213 I CB -0.697 37.349 38.000 0.077 0.000 1.051 213 I HN 0.134 nan 8.210 nan 0.000 0.409 214 G N 0.703 109.472 108.800 -0.052 0.000 2.440 214 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.218 214 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.218 214 G C 1.821 176.634 174.900 -0.145 0.000 1.154 214 G CA 0.574 45.574 45.100 -0.166 0.000 0.767 214 G HN 0.293 nan 8.290 nan 0.000 0.552 215 R N -0.367 120.057 120.500 -0.128 0.000 2.115 215 R HA 0.111 4.441 4.340 -0.016 0.000 0.230 215 R C 2.626 178.870 176.300 -0.094 0.000 1.111 215 R CA 0.657 56.705 56.100 -0.088 0.000 0.976 215 R CB -0.366 29.882 30.300 -0.086 0.000 0.870 215 R HN 0.348 nan 8.270 nan 0.000 0.445 216 L N -0.017 121.126 121.223 -0.134 0.000 2.005 216 L HA -0.156 4.175 4.340 -0.016 0.000 0.207 216 L C 2.389 179.185 176.870 -0.123 0.000 1.072 216 L CA 1.037 55.804 54.840 -0.122 0.000 0.744 216 L CB -0.526 41.442 42.059 -0.152 0.000 0.895 216 L HN 0.003 nan 8.230 nan 0.000 0.433 217 V N 0.158 119.961 119.914 -0.186 0.000 2.453 217 V HA -0.331 3.779 4.120 -0.016 0.000 0.252 217 V C 2.475 178.420 176.094 -0.249 0.000 1.068 217 V CA 2.129 64.217 62.300 -0.353 0.000 1.070 217 V CB -0.538 30.972 31.823 -0.522 0.000 0.664 217 V HN 0.531 nan 8.190 nan 0.000 0.461 218 E N -0.002 120.111 120.200 -0.146 0.000 2.046 218 E HA -0.233 4.107 4.350 -0.016 0.000 0.190 218 E C 1.889 178.489 176.600 -0.001 0.000 0.982 218 E CA 1.416 57.816 56.400 -0.001 0.000 0.800 218 E CB -0.093 29.684 29.700 0.128 0.000 0.756 218 E HN 0.609 nan 8.360 nan 0.000 0.449 219 D N 0.510 120.907 120.400 -0.005 0.000 2.123 219 D HA -0.211 4.419 4.640 -0.016 0.000 0.196 219 D C 1.921 178.232 176.300 0.017 0.000 0.992 219 D CA 1.260 55.265 54.000 0.008 0.000 0.833 219 D CB -0.293 40.505 40.800 -0.003 0.000 0.954 219 D HN 0.241 nan 8.370 nan 0.000 0.455 220 M N 0.944 120.553 119.600 0.014 0.000 2.086 220 M HA -0.117 4.353 4.480 -0.016 0.000 0.261 220 M C 1.780 178.144 176.300 0.106 0.000 1.067 220 M CA 1.578 56.911 55.300 0.056 0.000 1.116 220 M CB -0.110 32.532 32.600 0.070 0.000 1.348 220 M HN -0.086 nan 8.290 nan 0.000 0.407 221 E N -0.606 119.669 120.200 0.126 0.000 2.107 221 E HA -0.157 4.184 4.350 -0.016 0.000 0.191 221 E C 1.741 178.415 176.600 0.122 0.000 0.982 221 E CA 0.919 57.447 56.400 0.215 0.000 0.809 221 E CB -0.194 29.664 29.700 0.262 0.000 0.756 221 E HN 0.538 nan 8.360 nan 0.000 0.459 222 N N 1.247 119.960 118.700 0.021 0.000 2.061 222 N HA -0.183 4.548 4.740 -0.016 0.000 0.193 222 N C 1.639 177.182 175.510 0.055 0.000 1.030 222 N CA 1.195 54.255 53.050 0.017 0.000 0.856 222 N CB -0.204 38.293 38.487 0.016 0.000 1.023 222 N HN -0.004 nan 8.380 nan 0.000 0.424 223 K N 0.729 121.163 120.400 0.056 0.000 1.985 223 K HA 0.093 4.403 4.320 -0.016 0.000 0.210 223 K C 2.054 178.691 176.600 0.061 0.000 1.047 223 K CA 0.807 57.126 56.287 0.052 0.000 0.932 223 K CB -0.295 32.231 32.500 0.043 0.000 0.716 223 K HN 0.141 nan 8.250 nan 0.000 0.439 224 I N 0.289 120.904 120.570 0.076 0.000 2.286 224 I HA -0.275 3.886 4.170 -0.016 0.000 0.248 224 I C 2.498 178.660 176.117 0.076 0.000 1.115 224 I CA 1.026 62.358 61.300 0.054 0.000 1.392 224 I CB -0.284 37.741 38.000 0.041 0.000 1.065 224 I HN 0.216 nan 8.210 nan 0.000 0.418 225 R N 0.746 121.353 120.500 0.178 0.000 2.103 225 R HA -0.201 4.130 4.340 -0.016 0.000 0.242 225 R C 2.444 178.827 176.300 0.138 0.000 1.142 225 R CA 2.053 58.304 56.100 0.251 0.000 0.960 225 R CB -0.206 30.236 30.300 0.237 0.000 0.858 225 R HN 0.145 nan 8.270 nan 0.000 0.439 226 S N -0.728 115.030 115.700 0.097 0.000 2.356 226 S HA -0.104 4.357 4.470 -0.016 0.000 0.223 226 S C 1.715 176.352 174.600 0.063 0.000 1.032 226 S CA 1.808 60.054 58.200 0.076 0.000 1.005 226 S CB -0.140 63.095 63.200 0.058 0.000 0.867 226 S HN 0.544 nan 8.310 nan 0.000 0.449 227 T N 2.696 117.276 114.554 0.043 0.000 2.777 227 T HA 0.078 4.419 4.350 -0.016 0.000 0.266 227 T C 1.774 176.483 174.700 0.016 0.000 1.040 227 T CA 0.839 62.954 62.100 0.025 0.000 1.141 227 T CB -0.363 68.511 68.868 0.010 0.000 0.868 227 T HN 0.255 nan 8.240 nan 0.000 0.444 228 L N 1.372 122.586 121.223 -0.016 0.000 2.043 228 L HA -0.185 4.146 4.340 -0.016 0.000 0.212 228 L C 2.619 179.451 176.870 -0.064 0.000 1.075 228 L CA 1.496 56.282 54.840 -0.089 0.000 0.752 228 L CB -0.640 41.268 42.059 -0.252 0.000 0.891 228 L HN 0.315 nan 8.230 nan 0.000 0.432 229 N N 0.021 118.754 118.700 0.055 0.000 2.188 229 N HA -0.193 4.537 4.740 -0.016 0.000 0.184 229 N C 1.727 177.337 175.510 0.167 0.000 1.018 229 N CA 1.273 54.443 53.050 0.200 0.000 0.858 229 N CB 0.110 38.729 38.487 0.219 0.000 0.989 229 N HN 0.314 nan 8.380 nan 0.000 0.426 230 E N -0.432 119.824 120.200 0.093 0.000 2.072 230 E HA -0.107 4.234 4.350 -0.016 0.000 0.190 230 E C 1.632 178.257 176.600 0.041 0.000 0.982 230 E CA 0.766 57.209 56.400 0.072 0.000 0.803 230 E CB 0.061 29.791 29.700 0.049 0.000 0.755 230 E HN 0.371 nan 8.360 nan 0.000 0.453 231 I N 0.303 120.885 120.570 0.021 0.000 2.133 231 I HA -0.224 3.937 4.170 -0.016 0.000 0.238 231 I C 2.175 178.243 176.117 -0.082 0.000 1.074 231 I CA 1.484 62.773 61.300 -0.019 0.000 1.342 231 I CB -1.282 36.713 38.000 -0.008 0.000 1.053 231 I HN 0.099 nan 8.210 nan 0.000 0.404 232 Y N 0.944 121.017 120.300 -0.379 0.000 2.036 232 Y HA -0.201 4.335 4.550 -0.023 0.000 0.273 232 Y C 2.422 178.041 175.900 -0.469 0.000 1.135 232 Y CA 1.927 59.659 58.100 -0.613 0.000 1.106 232 Y CB -1.050 36.658 38.460 -1.252 0.000 0.976 232 Y HN 0.037 nan 8.280 nan 0.000 0.483 233 F N -1.606 118.453 119.950 0.183 0.000 2.765 233 F HA 0.270 4.784 4.527 -0.023 0.000 0.302 233 F C 1.823 177.661 175.800 0.063 0.000 1.111 233 F CA 0.367 58.430 58.000 0.105 0.000 1.359 233 F CB -0.164 38.893 39.000 0.095 0.000 1.097 233 F HN 0.045 nan 8.300 nan 0.000 0.577 234 G N -0.054 108.834 108.800 0.147 0.000 2.732 234 G HA2 -0.001 3.949 3.960 -0.016 0.000 0.206 234 G HA3 -0.001 3.949 3.960 -0.016 0.000 0.206 234 G C 1.303 176.228 174.900 0.042 0.000 1.253 234 G CA -0.029 45.129 45.100 0.097 0.000 0.796 234 G HN -0.012 nan 8.290 nan 0.000 0.616 235 K N 0.888 121.293 120.400 0.009 0.000 1.984 235 K HA -0.073 4.238 4.320 -0.016 0.000 0.209 235 K C 2.742 179.323 176.600 -0.033 0.000 1.046 235 K CA 2.410 58.687 56.287 -0.016 0.000 0.934 235 K CB -0.871 31.609 32.500 -0.033 0.000 0.717 235 K HN 0.371 nan 8.250 nan 0.000 0.438 236 T N -1.324 113.189 114.554 -0.069 0.000 2.881 236 T HA -0.117 4.223 4.350 -0.016 0.000 0.270 236 T C 1.874 176.555 174.700 -0.032 0.000 1.068 236 T CA 1.354 63.405 62.100 -0.082 0.000 1.131 236 T CB -0.202 68.568 68.868 -0.164 0.000 0.871 236 T HN 0.079 nan 8.240 nan 0.000 0.479 237 K N 1.752 122.155 120.400 0.005 0.000 2.002 237 K HA -0.112 4.198 4.320 -0.016 0.000 0.209 237 K C 1.934 178.547 176.600 0.022 0.000 1.048 237 K CA 1.914 58.223 56.287 0.036 0.000 0.930 237 K CB -0.886 31.660 32.500 0.077 0.000 0.714 237 K HN 0.291 nan 8.250 nan 0.000 0.438 238 D N 0.171 120.582 120.400 0.018 0.000 2.182 238 D HA -0.145 4.486 4.640 -0.016 0.000 0.201 238 D C 1.914 178.216 176.300 0.003 0.000 0.986 238 D CA 1.238 55.246 54.000 0.012 0.000 0.847 238 D CB -0.090 40.716 40.800 0.011 0.000 0.942 238 D HN 0.340 nan 8.370 nan 0.000 0.467 239 I N 0.237 120.803 120.570 -0.007 0.000 2.233 239 I HA -0.199 3.961 4.170 -0.016 0.000 0.243 239 I C 2.429 178.542 176.117 -0.007 0.000 1.093 239 I CA 0.479 61.772 61.300 -0.012 0.000 1.380 239 I CB -0.309 37.676 38.000 -0.026 0.000 1.067 239 I HN -0.129 nan 8.210 nan 0.000 0.413 240 V N 1.329 121.240 119.914 -0.005 0.000 2.324 240 V HA -0.283 3.827 4.120 -0.016 0.000 0.250 240 V C 1.753 177.851 176.094 0.006 0.000 1.060 240 V CA 1.879 64.180 62.300 0.001 0.000 1.042 240 V CB -0.805 31.023 31.823 0.009 0.000 0.650 240 V HN 0.484 nan 8.190 nan 0.000 0.450 241 N N 0.356 119.062 118.700 0.009 0.000 2.449 241 N HA 0.030 4.760 4.740 -0.016 0.000 0.191 241 N C 1.470 176.984 175.510 0.007 0.000 1.161 241 N CA 0.942 53.998 53.050 0.010 0.000 0.863 241 N CB 0.609 39.105 38.487 0.015 0.000 0.980 241 N HN 0.561 nan 8.380 nan 0.000 0.458 242 G N -0.569 108.233 108.800 0.004 0.000 3.126 242 G HA2 0.120 4.071 3.960 -0.016 0.000 0.224 242 G HA3 0.120 4.071 3.960 -0.016 0.000 0.224 242 G C 1.404 176.305 174.900 0.001 0.000 1.142 242 G CA -0.147 44.954 45.100 0.002 0.000 0.759 242 G HN 0.160 nan 8.290 nan 0.000 0.550 243 L N -0.940 120.284 121.223 0.001 0.000 2.162 243 L HA 0.364 4.694 4.340 -0.016 0.000 0.205 243 L C 1.339 178.210 176.870 0.002 0.000 1.086 243 L CA 0.463 55.303 54.840 0.000 0.000 0.778 243 L CB 0.170 42.229 42.059 -0.001 0.000 0.928 243 L HN 0.075 nan 8.230 nan 0.000 0.446 244 R N -0.820 119.682 120.500 0.004 0.000 2.643 244 R HA 0.372 4.703 4.340 -0.016 0.000 0.269 244 R C -1.596 174.708 176.300 0.006 0.000 1.037 244 R CA -0.323 55.779 56.100 0.005 0.000 0.894 244 R CB 2.124 32.428 30.300 0.005 0.000 1.238 244 R HN -0.170 nan 8.270 nan 0.000 0.459 245 S N 4.880 120.583 115.700 0.006 0.000 2.707 245 S HA 0.294 4.755 4.470 -0.016 0.000 0.303 245 S C 1.615 176.219 174.600 0.007 0.000 1.132 245 S CA -0.910 57.294 58.200 0.007 0.000 1.046 245 S CB 0.828 64.032 63.200 0.006 0.000 1.004 245 S HN 0.590 nan 8.310 nan 0.000 0.483 246 I N 2.075 122.650 120.570 0.008 0.000 2.113 246 I HA -0.149 4.012 4.170 -0.016 0.000 0.242 246 I C 0.684 176.805 176.117 0.007 0.000 1.057 246 I CA 1.397 62.701 61.300 0.008 0.000 1.314 246 I CB -0.984 37.021 38.000 0.009 0.000 1.022 246 I HN 0.582 nan 8.210 nan 0.000 0.408 247 D N 1.729 122.133 120.400 0.007 0.000 2.389 247 D HA 0.330 4.961 4.640 -0.016 0.000 0.247 247 D C 0.294 176.597 176.300 0.005 0.000 1.128 247 D CA 0.079 54.082 54.000 0.006 0.000 0.884 247 D CB 1.199 42.003 40.800 0.006 0.000 1.194 247 D HN 0.181 nan 8.370 nan 0.000 0.441 248 A N 2.933 125.756 122.820 0.005 0.000 2.561 248 A HA 0.074 4.385 4.320 -0.016 0.000 0.234 248 A C 0.640 178.227 177.584 0.004 0.000 1.055 248 A CA 0.004 52.043 52.037 0.004 0.000 0.756 248 A CB -0.085 18.917 19.000 0.004 0.000 0.986 248 A HN 0.573 nan 8.150 nan 0.000 0.505 249 I N 3.340 123.912 120.570 0.004 0.000 2.496 249 I HA 0.153 4.314 4.170 -0.016 0.000 0.285 249 I C -1.188 174.931 176.117 0.003 0.000 1.080 249 I CA -1.335 59.967 61.300 0.004 0.000 1.404 249 I CB 0.179 38.181 38.000 0.003 0.000 1.403 249 I HN 0.625 nan 8.210 nan 0.000 0.539 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.102 63.100 0.003 0.000 0.800 250 P CB 0.000 31.702 31.700 0.003 0.000 0.726