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 3lk4_1_W 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 HVVEVQEXXX XRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLR 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 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 D N 1.771 122.171 120.400 0.000 0.000 2.149 3 D HA 0.027 4.667 4.640 -0.001 0.000 0.201 3 D C 1.806 178.107 176.300 0.002 0.000 0.972 3 D CA 1.342 55.343 54.000 0.002 0.000 0.835 3 D CB -0.119 40.684 40.800 0.004 0.000 0.966 3 D HN 0.629 nan 8.370 nan 0.000 0.476 4 Q N 0.053 119.854 119.800 0.001 0.000 2.123 4 Q HA -0.094 4.246 4.340 -0.001 0.000 0.199 4 Q C 2.005 178.005 176.000 -0.001 0.000 0.966 4 Q CA 0.991 56.794 55.803 0.000 0.000 0.845 4 Q CB 0.159 28.897 28.738 -0.000 0.000 0.907 4 Q HN 0.254 nan 8.270 nan 0.000 0.439 5 Q N -0.123 119.676 119.800 -0.002 0.000 2.119 5 Q HA -0.146 4.193 4.340 -0.001 0.000 0.201 5 Q C 2.117 178.115 176.000 -0.002 0.000 0.972 5 Q CA 1.051 56.852 55.803 -0.003 0.000 0.847 5 Q CB -0.039 28.697 28.738 -0.004 0.000 0.903 5 Q HN 0.332 nan 8.270 nan 0.000 0.433 6 L N 1.439 122.661 121.223 -0.002 0.000 2.046 6 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 6 L C 1.777 178.647 176.870 0.001 0.000 1.077 6 L CA 1.979 56.818 54.840 -0.001 0.000 0.747 6 L CB -0.597 41.462 42.059 0.000 0.000 0.896 6 L HN 0.137 nan 8.230 nan 0.000 0.432 7 D N -1.233 119.168 120.400 0.002 0.000 2.117 7 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 7 D C 2.184 178.485 176.300 0.002 0.000 0.987 7 D CA 1.564 55.566 54.000 0.003 0.000 0.829 7 D CB -0.175 40.627 40.800 0.003 0.000 0.961 7 D HN 0.488 nan 8.370 nan 0.000 0.460 8 C N 0.260 119.560 119.300 0.000 0.000 2.457 8 C HA 0.188 4.647 4.460 -0.001 0.000 0.278 8 C C 2.847 177.837 174.990 -0.000 0.000 1.309 8 C CA 0.573 59.591 59.018 -0.000 0.000 1.735 8 C CB -1.062 26.677 27.740 -0.001 0.000 1.992 8 C HN 0.413 nan 8.230 nan 0.000 0.493 9 A N 0.872 123.691 122.820 -0.001 0.000 1.877 9 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 9 A C 2.102 179.687 177.584 0.002 0.000 1.186 9 A CA 1.513 53.550 52.037 -0.001 0.000 0.620 9 A CB -0.634 18.365 19.000 -0.002 0.000 0.822 9 A HN 0.597 nan 8.150 nan 0.000 0.443 10 L N -0.807 120.418 121.223 0.003 0.000 2.046 10 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 10 L C 2.391 179.264 176.870 0.004 0.000 1.077 10 L CA 1.856 56.699 54.840 0.005 0.000 0.747 10 L CB -0.721 41.343 42.059 0.007 0.000 0.896 10 L HN 0.498 nan 8.230 nan 0.000 0.432 11 D N 0.157 120.559 120.400 0.002 0.000 2.123 11 D HA -0.242 4.397 4.640 -0.001 0.000 0.196 11 D C 2.119 178.419 176.300 -0.001 0.000 0.992 11 D CA 0.967 54.967 54.000 -0.000 0.000 0.833 11 D CB 0.105 40.904 40.800 -0.001 0.000 0.954 11 D HN 0.067 nan 8.370 nan 0.000 0.455 12 L N 0.094 121.317 121.223 0.001 0.000 2.083 12 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 12 L C 1.925 178.798 176.870 0.004 0.000 1.083 12 L CA 1.436 56.277 54.840 0.001 0.000 0.752 12 L CB -0.456 41.604 42.059 0.001 0.000 0.899 12 L HN 0.200 nan 8.230 nan 0.000 0.433 13 M N -1.155 118.449 119.600 0.007 0.000 2.549 13 M HA -0.069 4.410 4.480 -0.001 0.000 0.260 13 M C 1.809 178.116 176.300 0.011 0.000 1.076 13 M CA 0.948 56.256 55.300 0.013 0.000 1.090 13 M CB -0.964 31.646 32.600 0.017 0.000 1.418 13 M HN 0.207 nan 8.290 nan 0.000 0.486 14 R N -0.134 120.368 120.500 0.002 0.000 2.275 14 R HA 0.074 4.414 4.340 -0.001 0.000 0.199 14 R C 1.635 177.929 176.300 -0.011 0.000 0.989 14 R CA 0.514 56.611 56.100 -0.006 0.000 1.016 14 R CB 0.189 30.484 30.300 -0.010 0.000 0.918 14 R HN 0.480 nan 8.270 nan 0.000 0.473 15 R N -0.910 119.587 120.500 -0.005 0.000 2.350 15 R HA 0.280 4.619 4.340 -0.001 0.000 0.199 15 R C 0.474 176.773 176.300 -0.002 0.000 0.876 15 R CA -0.233 55.863 56.100 -0.008 0.000 1.062 15 R CB 0.255 30.551 30.300 -0.007 0.000 1.263 15 R HN -0.029 nan 8.270 nan 0.000 0.641 16 L N 3.895 125.121 121.223 0.005 0.000 2.485 16 L HA 0.124 4.463 4.340 -0.001 0.000 0.275 16 L C -2.075 174.808 176.870 0.022 0.000 1.207 16 L CA -1.691 53.156 54.840 0.012 0.000 0.855 16 L CB -0.052 42.016 42.059 0.014 0.000 1.114 16 L HN -0.217 nan 8.230 nan 0.000 0.485 17 P HA -0.001 nan 4.420 nan 0.000 0.261 17 P C -1.948 175.400 177.300 0.080 0.000 1.183 17 P CA -0.872 62.252 63.100 0.041 0.000 0.761 17 P CB 0.127 31.849 31.700 0.036 0.000 0.785 18 P HA -0.140 nan 4.420 nan 0.000 0.226 18 P C 1.085 178.584 177.300 0.333 0.000 1.153 18 P CA 1.181 64.430 63.100 0.248 0.000 0.777 18 P CB 0.199 32.040 31.700 0.235 0.000 0.794 19 Q N -0.116 119.824 119.800 0.233 0.000 2.234 19 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 19 Q C 1.288 177.299 176.000 0.019 0.000 0.980 19 Q CA 1.460 57.343 55.803 0.133 0.000 0.869 19 Q CB -0.698 28.099 28.738 0.098 0.000 0.912 19 Q HN 0.307 nan 8.270 nan 0.000 0.436 20 Q N -0.895 118.925 119.800 0.033 0.000 2.206 20 Q HA 0.278 4.618 4.340 -0.001 0.000 0.265 20 Q C 0.841 176.843 176.000 0.004 0.000 0.866 20 Q CA -0.102 55.700 55.803 -0.002 0.000 1.073 20 Q CB 0.163 28.903 28.738 0.004 0.000 1.165 20 Q HN 0.352 nan 8.270 nan 0.000 0.465 21 I N 0.140 120.722 120.570 0.021 0.000 2.185 21 I HA -0.412 3.758 4.170 -0.001 0.000 0.246 21 I C 1.402 177.523 176.117 0.006 0.000 1.088 21 I CA 1.675 63.004 61.300 0.049 0.000 1.347 21 I CB 0.433 38.514 38.000 0.136 0.000 1.041 21 I HN 0.392 nan 8.210 nan 0.000 0.415 22 E N 0.116 120.294 120.200 -0.036 0.000 2.047 22 E HA -0.282 4.068 4.350 -0.001 0.000 0.191 22 E C 2.087 178.672 176.600 -0.024 0.000 0.987 22 E CA 1.134 57.512 56.400 -0.036 0.000 0.799 22 E CB -0.095 29.566 29.700 -0.064 0.000 0.752 22 E HN 0.213 nan 8.360 nan 0.000 0.449 23 K N 1.208 121.593 120.400 -0.025 0.000 2.097 23 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 23 K C 1.659 178.253 176.600 -0.009 0.000 1.050 23 K CA 1.149 57.426 56.287 -0.017 0.000 0.938 23 K CB -0.102 32.388 32.500 -0.018 0.000 0.718 23 K HN -0.006 nan 8.250 nan 0.000 0.442 24 N N 0.776 119.475 118.700 -0.002 0.000 2.036 24 N HA -0.203 4.537 4.740 -0.001 0.000 0.195 24 N C 1.591 177.102 175.510 0.001 0.000 1.037 24 N CA 1.495 54.547 53.050 0.004 0.000 0.855 24 N CB -0.580 37.916 38.487 0.015 0.000 1.033 24 N HN 0.171 nan 8.380 nan 0.000 0.423 25 L N 1.371 122.595 121.223 0.001 0.000 1.989 25 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 25 L C 2.347 179.212 176.870 -0.008 0.000 1.071 25 L CA 2.023 56.862 54.840 -0.002 0.000 0.749 25 L CB -1.208 40.851 42.059 -0.001 0.000 0.890 25 L HN 0.304 nan 8.230 nan 0.000 0.431 26 S N -1.722 113.972 115.700 -0.010 0.000 2.402 26 S HA -0.167 4.303 4.470 -0.001 0.000 0.229 26 S C 1.742 176.335 174.600 -0.011 0.000 1.021 26 S CA 0.974 59.167 58.200 -0.012 0.000 0.974 26 S CB -0.805 62.387 63.200 -0.013 0.000 0.800 26 S HN 0.508 nan 8.310 nan 0.000 0.484 27 D N 1.586 121.981 120.400 -0.009 0.000 2.104 27 D HA -0.041 4.599 4.640 -0.001 0.000 0.194 27 D C 1.882 178.177 176.300 -0.008 0.000 0.994 27 D CA 0.824 54.819 54.000 -0.008 0.000 0.830 27 D CB -0.552 40.245 40.800 -0.006 0.000 0.959 27 D HN 0.281 nan 8.370 nan 0.000 0.452 28 L N 1.069 122.288 121.223 -0.007 0.000 2.042 28 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 28 L C 2.099 178.963 176.870 -0.010 0.000 1.076 28 L CA 1.222 56.057 54.840 -0.007 0.000 0.749 28 L CB -0.636 41.420 42.059 -0.005 0.000 0.893 28 L HN 0.024 nan 8.230 nan 0.000 0.432 29 I N -0.443 120.119 120.570 -0.013 0.000 2.226 29 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 29 I C 2.115 178.223 176.117 -0.015 0.000 1.100 29 I CA 1.225 62.516 61.300 -0.016 0.000 1.374 29 I CB -1.439 36.550 38.000 -0.019 0.000 1.057 29 I HN 0.280 nan 8.210 nan 0.000 0.413 30 D N 0.645 121.037 120.400 -0.013 0.000 2.144 30 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 30 D C 2.192 178.486 176.300 -0.011 0.000 0.978 30 D CA 0.757 54.749 54.000 -0.012 0.000 0.833 30 D CB -0.233 40.561 40.800 -0.011 0.000 0.961 30 D HN 0.185 nan 8.370 nan 0.000 0.470 31 L N 0.161 121.378 121.223 -0.010 0.000 2.046 31 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 31 L C 0.664 177.529 176.870 -0.009 0.000 1.077 31 L CA 1.294 56.129 54.840 -0.008 0.000 0.747 31 L CB 0.266 42.321 42.059 -0.007 0.000 0.896 31 L HN -0.194 nan 8.230 nan 0.000 0.432 32 V N 0.385 120.292 119.914 -0.011 0.000 2.384 32 V HA 0.246 4.366 4.120 -0.001 0.000 0.257 32 V C -1.661 174.424 176.094 -0.014 0.000 0.969 32 V CA -0.771 61.523 62.300 -0.011 0.000 0.910 32 V CB 0.667 32.483 31.823 -0.010 0.000 1.150 32 V HN 0.086 nan 8.190 nan 0.000 0.481 33 P HA -0.196 nan 4.420 nan 0.000 0.217 33 P C 1.845 179.133 177.300 -0.020 0.000 1.148 33 P CA 1.949 65.038 63.100 -0.018 0.000 0.834 33 P CB 0.204 31.894 31.700 -0.017 0.000 0.783 34 S N -1.563 114.126 115.700 -0.018 0.000 2.481 34 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 34 S C 1.582 176.169 174.600 -0.021 0.000 0.996 34 S CA 0.701 58.890 58.200 -0.019 0.000 0.942 34 S CB -1.220 61.971 63.200 -0.015 0.000 0.768 34 S HN 0.129 nan 8.310 nan 0.000 0.520 35 L N 0.878 122.089 121.223 -0.020 0.000 2.611 35 L HA 0.212 4.552 4.340 -0.001 0.000 0.229 35 L C 2.352 179.205 176.870 -0.028 0.000 1.137 35 L CA -0.226 54.601 54.840 -0.021 0.000 0.901 35 L CB -0.394 41.655 42.059 -0.016 0.000 1.098 35 L HN 0.507 nan 8.230 nan 0.000 0.456 36 C N 0.583 119.864 119.300 -0.031 0.000 2.376 36 C HA -0.258 4.201 4.460 -0.001 0.000 0.275 36 C C 2.692 177.652 174.990 -0.051 0.000 1.200 36 C CA 2.028 61.023 59.018 -0.039 0.000 1.756 36 C CB -0.246 27.470 27.740 -0.040 0.000 2.050 36 C HN 0.696 nan 8.230 nan 0.000 0.460 37 E N -0.224 119.944 120.200 -0.055 0.000 2.047 37 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 37 E C 1.723 178.281 176.600 -0.070 0.000 0.987 37 E CA 1.696 58.054 56.400 -0.070 0.000 0.799 37 E CB -0.207 29.452 29.700 -0.067 0.000 0.752 37 E HN 0.622 nan 8.360 nan 0.000 0.449 38 D N 0.508 120.879 120.400 -0.049 0.000 2.104 38 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 38 D C 2.142 178.417 176.300 -0.041 0.000 0.994 38 D CA 0.917 54.894 54.000 -0.038 0.000 0.830 38 D CB -0.259 40.527 40.800 -0.022 0.000 0.959 38 D HN 0.233 nan 8.370 nan 0.000 0.452 39 L N 0.284 121.485 121.223 -0.037 0.000 2.017 39 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 39 L C 2.615 179.456 176.870 -0.049 0.000 1.073 39 L CA 0.646 55.466 54.840 -0.033 0.000 0.745 39 L CB -0.396 41.647 42.059 -0.026 0.000 0.894 39 L HN 0.044 nan 8.230 nan 0.000 0.432 40 L N -0.349 120.833 121.223 -0.067 0.000 2.129 40 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 40 L C 2.679 179.460 176.870 -0.149 0.000 1.087 40 L CA 1.651 56.435 54.840 -0.094 0.000 0.757 40 L CB -0.505 41.491 42.059 -0.105 0.000 0.896 40 L HN 0.453 nan 8.230 nan 0.000 0.434 41 S N -2.306 113.301 115.700 -0.155 0.000 2.492 41 S HA -0.023 4.447 4.470 -0.001 0.000 0.218 41 S C 1.798 176.328 174.600 -0.117 0.000 1.016 41 S CA 0.384 58.445 58.200 -0.232 0.000 0.916 41 S CB 0.160 63.233 63.200 -0.213 0.000 0.791 41 S HN 0.431 nan 8.310 nan 0.000 0.513 42 S N 0.307 115.979 115.700 -0.046 0.000 2.512 42 S HA 0.346 4.815 4.470 -0.001 0.000 0.216 42 S C 0.243 174.853 174.600 0.017 0.000 1.006 42 S CA -0.298 57.908 58.200 0.011 0.000 0.915 42 S CB -0.025 63.186 63.200 0.018 0.000 0.824 42 S HN 0.245 nan 8.310 nan 0.000 0.497 43 V N 4.164 124.077 119.914 -0.002 0.000 2.353 43 V HA 0.294 4.413 4.120 -0.001 0.000 0.264 43 V C -0.433 175.675 176.094 0.023 0.000 1.049 43 V CA -0.815 61.493 62.300 0.012 0.000 0.896 43 V CB 0.485 32.312 31.823 0.005 0.000 1.025 43 V HN 0.310 nan 8.190 nan 0.000 0.475 44 D N 4.195 124.624 120.400 0.048 0.000 2.423 44 D HA 0.252 4.892 4.640 -0.001 0.000 0.238 44 D C 0.076 176.421 176.300 0.076 0.000 1.142 44 D CA 0.318 54.359 54.000 0.069 0.000 0.884 44 D CB 0.864 41.708 40.800 0.073 0.000 1.199 44 D HN 0.447 nan 8.370 nan 0.000 0.438 45 Q N 0.790 120.638 119.800 0.081 0.000 2.421 45 Q HA 0.392 4.732 4.340 -0.001 0.000 0.280 45 Q C -2.496 173.560 176.000 0.093 0.000 1.085 45 Q CA -1.779 54.070 55.803 0.075 0.000 0.807 45 Q CB 1.811 30.568 28.738 0.032 0.000 1.405 45 Q HN 0.094 nan 8.270 nan 0.000 0.419 46 P HA 0.044 nan 4.420 nan 0.000 0.266 46 P C -0.447 176.872 177.300 0.031 0.000 1.193 46 P CA 0.174 63.318 63.100 0.073 0.000 0.770 46 P CB 0.416 32.054 31.700 -0.104 0.000 0.836 47 L N 2.755 124.012 121.223 0.055 0.000 2.397 47 L HA 0.258 4.598 4.340 -0.001 0.000 0.271 47 L C 0.974 177.827 176.870 -0.027 0.000 1.148 47 L CA -0.070 54.786 54.840 0.028 0.000 0.825 47 L CB 0.173 42.271 42.059 0.065 0.000 1.117 47 L HN 0.254 nan 8.230 nan 0.000 0.456 48 K N 3.341 123.691 120.400 -0.083 0.000 2.156 48 K HA 0.584 4.903 4.320 -0.001 0.000 0.254 48 K C -0.821 175.684 176.600 -0.158 0.000 0.950 48 K CA -0.662 55.548 56.287 -0.129 0.000 0.849 48 K CB 2.143 34.533 32.500 -0.184 0.000 1.100 48 K HN 0.414 nan 8.250 nan 0.000 0.434 49 I N 2.295 122.780 120.570 -0.141 0.000 2.331 49 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 49 I C -0.038 175.932 176.117 -0.244 0.000 0.998 49 I CA -0.280 60.924 61.300 -0.160 0.000 1.267 49 I CB 1.531 39.485 38.000 -0.077 0.000 1.386 49 I HN 0.640 nan 8.210 nan 0.000 0.476 50 A N 5.912 128.472 122.820 -0.434 0.000 2.350 50 A HA 0.875 5.195 4.320 -0.001 0.000 0.318 50 A C -0.643 176.760 177.584 -0.302 0.000 1.132 50 A CA -0.715 51.048 52.037 -0.455 0.000 0.811 50 A CB 1.536 20.100 19.000 -0.727 0.000 1.313 50 A HN 0.689 nan 8.150 nan 0.000 0.454 51 R N 0.906 121.385 120.500 -0.035 0.000 2.343 51 R HA 0.397 4.737 4.340 -0.001 0.000 0.320 51 R C -1.305 175.205 176.300 0.351 0.000 0.956 51 R CA -0.296 55.894 56.100 0.151 0.000 0.836 51 R CB 1.048 31.398 30.300 0.083 0.000 1.151 51 R HN 0.597 nan 8.270 nan 0.000 0.450 52 D N 3.895 124.573 120.400 0.464 0.000 2.402 52 D HA 0.086 4.726 4.640 -0.001 0.000 0.235 52 D C -0.038 176.369 176.300 0.179 0.000 1.226 52 D CA 0.094 54.299 54.000 0.341 0.000 0.918 52 D CB 0.805 41.789 40.800 0.307 0.000 1.043 52 D HN 0.656 nan 8.370 nan 0.000 0.506 53 K N 1.803 122.290 120.400 0.145 0.000 2.147 53 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 53 K C 1.848 178.488 176.600 0.066 0.000 1.049 53 K CA 0.796 57.138 56.287 0.091 0.000 0.936 53 K CB 0.293 32.842 32.500 0.081 0.000 0.722 53 K HN 0.271 nan 8.250 nan 0.000 0.446 54 V N 0.578 120.534 119.914 0.070 0.000 2.270 54 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 54 V C 2.021 178.139 176.094 0.040 0.000 1.043 54 V CA 1.552 63.883 62.300 0.051 0.000 1.014 54 V CB -0.155 31.700 31.823 0.053 0.000 0.645 54 V HN 0.071 nan 8.190 nan 0.000 0.447 55 V N -0.089 119.853 119.914 0.048 0.000 3.506 55 V HA 0.345 4.465 4.120 -0.001 0.000 0.263 55 V C 1.556 177.631 176.094 -0.033 0.000 1.203 55 V CA 0.846 63.153 62.300 0.011 0.000 1.133 55 V CB -0.555 31.287 31.823 0.031 0.000 0.802 55 V HN 0.756 nan 8.190 nan 0.000 0.459 56 G N 1.377 110.176 108.800 -0.003 0.000 2.333 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.296 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.296 56 G C -0.123 174.735 174.900 -0.070 0.000 1.059 56 G CA 0.434 45.523 45.100 -0.018 0.000 1.050 56 G HN 0.512 nan 8.290 nan 0.000 0.508 57 K N -0.318 120.047 120.400 -0.059 0.000 2.502 57 K HA 0.360 4.680 4.320 -0.001 0.000 0.257 57 K C -0.968 175.705 176.600 0.121 0.000 0.938 57 K CA -1.125 55.074 56.287 -0.146 0.000 0.819 57 K CB 1.642 33.744 32.500 -0.664 0.000 1.333 57 K HN 0.091 nan 8.250 nan 0.000 0.434 58 D N 1.477 121.965 120.400 0.146 0.000 2.313 58 D HA 0.260 4.899 4.640 -0.001 0.000 0.247 58 D C -0.556 176.079 176.300 0.558 0.000 1.094 58 D CA 0.489 54.645 54.000 0.260 0.000 0.925 58 D CB 0.644 41.520 40.800 0.126 0.000 1.188 58 D HN 0.337 nan 8.370 nan 0.000 0.430 59 Y N -1.844 118.630 120.300 0.290 0.000 2.670 59 Y HA 0.593 5.143 4.550 -0.001 0.000 0.334 59 Y C -1.795 174.201 175.900 0.160 0.000 1.185 59 Y CA -1.297 56.972 58.100 0.283 0.000 1.053 59 Y CB 0.771 39.382 38.460 0.252 0.000 1.298 59 Y HN 0.157 nan 8.280 nan 0.000 0.459 60 L N 3.123 124.475 121.223 0.216 0.000 2.317 60 L HA 0.566 4.906 4.340 -0.001 0.000 0.281 60 L C -0.781 176.147 176.870 0.096 0.000 1.024 60 L CA -0.937 53.952 54.840 0.081 0.000 0.810 60 L CB 1.721 43.862 42.059 0.136 0.000 1.240 60 L HN 0.576 nan 8.230 nan 0.000 0.427 61 L N 3.273 124.416 121.223 -0.133 0.000 2.295 61 L HA 0.655 4.994 4.340 -0.001 0.000 0.285 61 L C -0.125 176.688 176.870 -0.096 0.000 1.035 61 L CA -0.520 54.152 54.840 -0.281 0.000 0.806 61 L CB 1.390 42.982 42.059 -0.779 0.000 1.214 61 L HN 0.814 nan 8.230 nan 0.000 0.426 62 C N -0.600 118.733 119.300 0.055 0.000 3.316 62 C HA 0.341 4.801 4.460 -0.001 0.000 0.360 62 C C 1.171 176.260 174.990 0.166 0.000 1.560 62 C CA -0.683 58.407 59.018 0.120 0.000 1.229 62 C CB 1.453 29.298 27.740 0.176 0.000 1.823 62 C HN 0.883 nan 8.230 nan 0.000 0.440 63 D N -0.930 119.476 120.400 0.011 0.000 2.178 63 D HA -0.080 4.560 4.640 -0.001 0.000 0.201 63 D C 1.356 177.508 176.300 -0.245 0.000 0.980 63 D CA 1.698 55.607 54.000 -0.151 0.000 0.842 63 D CB -0.197 40.414 40.800 -0.314 0.000 0.948 63 D HN 0.678 nan 8.370 nan 0.000 0.472 64 Y N 0.072 120.320 120.300 -0.087 0.000 2.439 64 Y HA -0.044 4.506 4.550 -0.001 0.000 0.292 64 Y C 1.554 177.295 175.900 -0.265 0.000 1.130 64 Y CA 0.915 58.889 58.100 -0.211 0.000 1.254 64 Y CB -0.191 38.203 38.460 -0.110 0.000 1.000 64 Y HN 0.135 nan 8.280 nan 0.000 0.554 65 N N 0.231 118.825 118.700 -0.176 0.000 2.273 65 N HA 0.040 4.779 4.740 -0.001 0.000 0.231 65 N C -0.114 175.326 175.510 -0.116 0.000 1.134 65 N CA -0.104 52.719 53.050 -0.378 0.000 0.856 65 N CB 0.046 37.841 38.487 -1.153 0.000 1.068 65 N HN 0.207 nan 8.380 nan 0.000 0.510 66 R N 0.302 120.720 120.500 -0.136 0.000 2.540 66 R HA 0.309 4.649 4.340 -0.001 0.000 0.287 66 R C -1.582 174.604 176.300 -0.190 0.000 0.980 66 R CA -0.380 55.508 56.100 -0.354 0.000 0.966 66 R CB 0.891 30.878 30.300 -0.521 0.000 1.106 66 R HN -0.043 nan 8.270 nan 0.000 0.480 67 D N 2.349 122.623 120.400 -0.210 0.000 2.736 67 D HA 0.328 4.967 4.640 -0.001 0.000 0.243 67 D C 0.420 176.537 176.300 -0.304 0.000 1.304 67 D CA 0.872 54.716 54.000 -0.260 0.000 0.934 67 D CB 1.552 42.116 40.800 -0.393 0.000 1.382 67 D HN 0.774 nan 8.370 nan 0.000 0.571 68 G N 4.516 113.170 108.800 -0.243 0.000 2.596 68 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.304 68 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.304 68 G C 0.457 175.230 174.900 -0.212 0.000 1.189 68 G CA 0.562 45.543 45.100 -0.199 0.000 0.986 68 G HN 0.589 nan 8.290 nan 0.000 0.548 69 D N 1.275 121.571 120.400 -0.173 0.000 2.440 69 D HA 0.359 4.999 4.640 -0.001 0.000 0.216 69 D C 0.544 176.769 176.300 -0.124 0.000 1.150 69 D CA 0.629 54.547 54.000 -0.136 0.000 0.832 69 D CB 0.591 41.359 40.800 -0.054 0.000 0.992 69 D HN 0.269 nan 8.370 nan 0.000 0.502 70 S N -0.097 115.498 115.700 -0.176 0.000 2.681 70 S HA 0.562 5.032 4.470 -0.001 0.000 0.299 70 S C -0.678 173.880 174.600 -0.071 0.000 1.113 70 S CA -0.529 57.669 58.200 -0.003 0.000 1.013 70 S CB 1.401 64.644 63.200 0.071 0.000 1.076 70 S HN 0.041 nan 8.310 nan 0.000 0.534 71 Y N 0.310 120.776 120.300 0.277 0.000 2.462 71 Y HA 0.514 5.064 4.550 -0.001 0.000 0.346 71 Y C 0.244 176.125 175.900 -0.031 0.000 0.976 71 Y CA -0.900 57.305 58.100 0.175 0.000 1.044 71 Y CB 1.379 39.926 38.460 0.146 0.000 1.230 71 Y HN 0.493 nan 8.280 nan 0.000 0.455 72 R N 1.523 121.844 120.500 -0.298 0.000 2.254 72 R HA 0.416 4.756 4.340 -0.001 0.000 0.318 72 R C -0.201 175.882 176.300 -0.361 0.000 1.031 72 R CA -0.278 55.413 56.100 -0.682 0.000 0.905 72 R CB 0.905 30.593 30.300 -1.021 0.000 1.050 72 R HN 0.714 nan 8.270 nan 0.000 0.456 73 S N 4.883 120.271 115.700 -0.520 0.000 2.548 73 S HA 0.214 4.684 4.470 -0.001 0.000 0.277 73 S C -1.482 172.878 174.600 -0.400 0.000 1.315 73 S CA -1.514 56.201 58.200 -0.808 0.000 1.050 73 S CB 1.127 63.857 63.200 -0.783 0.000 0.918 73 S HN 0.615 nan 8.310 nan 0.000 0.497 74 P HA 0.067 nan 4.420 nan 0.000 0.236 74 P C 0.409 177.377 177.300 -0.554 0.000 1.177 74 P CA 0.637 63.399 63.100 -0.564 0.000 0.773 74 P CB -0.023 31.064 31.700 -1.022 0.000 0.878 75 W N 1.193 122.430 121.300 -0.106 0.000 2.526 75 W HA 0.014 4.674 4.660 -0.000 0.000 0.294 75 W C 2.579 179.058 176.519 -0.067 0.000 1.181 75 W CA 1.013 58.318 57.345 -0.068 0.000 1.373 75 W CB -0.988 28.444 29.460 -0.048 0.000 1.112 75 W HN -0.042 nan 8.180 nan 0.000 0.545 76 S N -0.300 115.454 115.700 0.091 0.000 2.517 76 S HA 0.076 4.546 4.470 -0.001 0.000 0.214 76 S C 0.875 175.466 174.600 -0.016 0.000 0.991 76 S CA 0.454 58.679 58.200 0.041 0.000 0.906 76 S CB -0.433 62.785 63.200 0.031 0.000 0.789 76 S HN 0.310 nan 8.310 nan 0.000 0.513 77 N N 1.351 120.006 118.700 -0.075 0.000 2.725 77 N HA -0.151 4.588 4.740 -0.001 0.000 0.249 77 N C -1.020 174.435 175.510 -0.092 0.000 1.103 77 N CA 0.848 53.844 53.050 -0.091 0.000 0.707 77 N CB -1.258 37.206 38.487 -0.037 0.000 1.043 77 N HN 0.588 nan 8.380 nan 0.000 0.553 78 K N 0.234 120.566 120.400 -0.113 0.000 2.328 78 K HA 0.294 4.613 4.320 -0.001 0.000 0.246 78 K C -0.524 176.010 176.600 -0.109 0.000 0.955 78 K CA -0.585 55.671 56.287 -0.051 0.000 0.817 78 K CB 1.071 33.578 32.500 0.012 0.000 1.208 78 K HN 0.046 nan 8.250 nan 0.000 0.432 79 Y N 0.572 120.874 120.300 0.004 0.000 2.304 79 Y HA 0.112 4.661 4.550 -0.001 0.000 0.327 79 Y C 0.279 176.212 175.900 0.055 0.000 1.209 79 Y CA 0.228 58.341 58.100 0.022 0.000 1.299 79 Y CB 0.995 39.454 38.460 -0.002 0.000 1.249 79 Y HN 0.504 nan 8.280 nan 0.000 0.519 80 D N 3.899 124.460 120.400 0.269 0.000 2.686 80 D HA 0.358 4.998 4.640 -0.001 0.000 0.249 80 D C -2.966 173.481 176.300 0.244 0.000 1.260 80 D CA -2.382 51.753 54.000 0.226 0.000 0.910 80 D CB 1.738 42.675 40.800 0.229 0.000 1.323 80 D HN 0.060 nan 8.370 nan 0.000 0.561 81 P HA 0.205 nan 4.420 nan 0.000 0.269 81 P C -2.490 174.877 177.300 0.112 0.000 1.209 81 P CA -0.869 62.299 63.100 0.114 0.000 0.776 81 P CB 0.069 31.810 31.700 0.069 0.000 0.876 82 P HA 0.055 nan 4.420 nan 0.000 0.269 82 P C -0.797 176.525 177.300 0.036 0.000 1.211 82 P CA 0.591 63.744 63.100 0.088 0.000 0.781 82 P CB 0.302 32.039 31.700 0.061 0.000 0.877 83 L N 1.533 122.767 121.223 0.018 0.000 2.434 83 L HA 0.235 4.575 4.340 -0.001 0.000 0.260 83 L C 0.879 177.717 176.870 -0.052 0.000 0.983 83 L CA -0.243 54.550 54.840 -0.080 0.000 0.820 83 L CB 1.746 43.642 42.059 -0.273 0.000 1.361 83 L HN 0.243 nan 8.230 nan 0.000 0.410 84 E N 0.246 120.407 120.200 -0.064 0.000 2.112 84 E HA -0.026 4.324 4.350 -0.001 0.000 0.190 84 E C -0.144 176.430 176.600 -0.043 0.000 0.979 84 E CA 1.132 57.509 56.400 -0.040 0.000 0.814 84 E CB 0.016 29.693 29.700 -0.038 0.000 0.762 84 E HN 0.568 nan 8.360 nan 0.000 0.460 85 D N -0.533 119.819 120.400 -0.080 0.000 2.940 85 D HA 0.178 4.818 4.640 -0.001 0.000 0.366 85 D C 0.324 176.549 176.300 -0.124 0.000 1.446 85 D CA -0.457 53.501 54.000 -0.071 0.000 0.780 85 D CB -0.395 40.369 40.800 -0.059 0.000 1.206 85 D HN 0.053 nan 8.370 nan 0.000 0.454 86 G N 0.278 108.958 108.800 -0.200 0.000 2.484 86 G HA2 0.388 4.348 3.960 -0.001 0.000 0.235 86 G HA3 0.388 4.348 3.960 -0.001 0.000 0.235 86 G C 0.378 175.237 174.900 -0.068 0.000 1.282 86 G CA -0.171 44.672 45.100 -0.429 0.000 0.857 86 G HN 0.516 nan 8.290 nan 0.000 0.571 87 A N 3.170 125.971 122.820 -0.032 0.000 2.491 87 A HA 0.527 4.847 4.320 -0.001 0.000 0.261 87 A C 0.523 178.238 177.584 0.219 0.000 1.101 87 A CA 0.144 52.236 52.037 0.091 0.000 0.772 87 A CB 0.022 19.051 19.000 0.049 0.000 1.043 87 A HN 0.559 nan 8.150 nan 0.000 0.501 88 M N 3.440 123.126 119.600 0.145 0.000 2.598 88 M HA 0.444 4.923 4.480 -0.001 0.000 0.317 88 M C -2.312 174.047 176.300 0.099 0.000 1.179 88 M CA -2.183 53.192 55.300 0.125 0.000 0.936 88 M CB 1.093 33.753 32.600 0.101 0.000 1.713 88 M HN 0.502 nan 8.290 nan 0.000 0.460 89 P HA 0.227 nan 4.420 nan 0.000 0.274 89 P C -0.279 177.050 177.300 0.048 0.000 1.231 89 P CA -0.267 62.881 63.100 0.080 0.000 0.790 89 P CB 0.330 32.069 31.700 0.066 0.000 0.951 90 S N 0.493 116.216 115.700 0.038 0.000 2.587 90 S HA 0.191 4.661 4.470 -0.001 0.000 0.260 90 S C 1.510 176.114 174.600 0.007 0.000 1.353 90 S CA 0.028 58.241 58.200 0.021 0.000 0.995 90 S CB 0.016 63.225 63.200 0.015 0.000 0.912 90 S HN 0.583 nan 8.310 nan 0.000 0.568 91 A N 1.091 123.914 122.820 0.005 0.000 1.902 91 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 91 A C 2.336 179.912 177.584 -0.014 0.000 1.181 91 A CA 1.675 53.712 52.037 -0.000 0.000 0.623 91 A CB -0.879 18.123 19.000 0.003 0.000 0.818 91 A HN 0.932 nan 8.150 nan 0.000 0.443 92 R N -1.071 119.417 120.500 -0.020 0.000 2.070 92 R HA -0.106 4.234 4.340 -0.001 0.000 0.233 92 R C 2.000 178.255 176.300 -0.074 0.000 1.137 92 R CA 1.668 57.746 56.100 -0.037 0.000 0.945 92 R CB -0.407 29.873 30.300 -0.032 0.000 0.845 92 R HN 0.392 nan 8.270 nan 0.000 0.430 93 L N 1.144 122.315 121.223 -0.087 0.000 2.093 93 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 93 L C 2.463 179.273 176.870 -0.099 0.000 1.085 93 L CA 1.608 56.363 54.840 -0.142 0.000 0.755 93 L CB -0.602 41.393 42.059 -0.107 0.000 0.904 93 L HN 0.109 nan 8.230 nan 0.000 0.435 94 R N 0.066 120.538 120.500 -0.048 0.000 2.081 94 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 94 R C 2.196 178.472 176.300 -0.039 0.000 1.131 94 R CA 1.722 57.803 56.100 -0.032 0.000 0.960 94 R CB -0.326 29.967 30.300 -0.011 0.000 0.856 94 R HN 0.289 nan 8.270 nan 0.000 0.436 95 K N -0.382 119.995 120.400 -0.038 0.000 2.057 95 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 95 K C 1.885 178.460 176.600 -0.042 0.000 1.049 95 K CA 1.451 57.721 56.287 -0.029 0.000 0.931 95 K CB -0.317 32.170 32.500 -0.022 0.000 0.714 95 K HN 0.088 nan 8.250 nan 0.000 0.440 96 L N 1.795 122.969 121.223 -0.080 0.000 2.083 96 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 96 L C 2.185 179.005 176.870 -0.084 0.000 1.083 96 L CA 1.739 56.517 54.840 -0.103 0.000 0.752 96 L CB -0.390 41.534 42.059 -0.225 0.000 0.899 96 L HN 0.197 nan 8.230 nan 0.000 0.433 97 E N -1.158 118.988 120.200 -0.091 0.000 2.072 97 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 97 E C 2.089 178.649 176.600 -0.067 0.000 0.985 97 E CA 1.516 57.868 56.400 -0.081 0.000 0.801 97 E CB 0.013 29.669 29.700 -0.074 0.000 0.750 97 E HN 0.351 nan 8.360 nan 0.000 0.452 98 V N 1.248 121.138 119.914 -0.040 0.000 2.343 98 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 98 V C 2.359 178.474 176.094 0.035 0.000 1.051 98 V CA 2.233 64.533 62.300 -0.000 0.000 1.036 98 V CB -0.579 31.259 31.823 0.025 0.000 0.654 98 V HN 0.353 nan 8.190 nan 0.000 0.451 99 E N 0.003 120.216 120.200 0.022 0.000 2.038 99 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 99 E C 2.287 178.921 176.600 0.057 0.000 1.000 99 E CA 1.490 57.911 56.400 0.035 0.000 0.803 99 E CB -0.274 29.437 29.700 0.018 0.000 0.750 99 E HN 0.575 nan 8.360 nan 0.000 0.448 100 A N 1.200 124.058 122.820 0.065 0.000 1.902 100 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 100 A C 1.954 179.665 177.584 0.212 0.000 1.181 100 A CA 1.512 53.645 52.037 0.161 0.000 0.623 100 A CB -0.622 18.464 19.000 0.143 0.000 0.818 100 A HN 0.268 nan 8.150 nan 0.000 0.443 101 N N 0.361 119.109 118.700 0.080 0.000 2.166 101 N HA -0.147 4.592 4.740 -0.001 0.000 0.186 101 N C 1.320 176.974 175.510 0.241 0.000 1.019 101 N CA 1.400 54.492 53.050 0.071 0.000 0.856 101 N CB -0.355 38.021 38.487 -0.185 0.000 0.993 101 N HN 0.470 nan 8.380 nan 0.000 0.426 102 N N 1.316 120.138 118.700 0.203 0.000 2.142 102 N HA -0.068 4.671 4.740 -0.001 0.000 0.186 102 N C 1.745 177.331 175.510 0.126 0.000 1.023 102 N CA 0.997 54.156 53.050 0.182 0.000 0.852 102 N CB -0.416 38.143 38.487 0.120 0.000 0.998 102 N HN 0.201 nan 8.380 nan 0.000 0.424 103 A N 0.337 123.198 122.820 0.069 0.000 1.902 103 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 103 A C 1.894 179.425 177.584 -0.088 0.000 1.181 103 A CA 1.025 53.027 52.037 -0.057 0.000 0.623 103 A CB -0.817 18.073 19.000 -0.183 0.000 0.818 103 A HN 0.203 nan 8.150 nan 0.000 0.443 104 F N -0.206 119.799 119.950 0.091 0.000 2.456 104 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 104 F C 1.993 177.924 175.800 0.218 0.000 1.104 104 F CA 0.981 59.055 58.000 0.123 0.000 1.435 104 F CB -0.081 38.919 39.000 -0.000 0.000 1.078 104 F HN 0.190 nan 8.300 nan 0.000 0.546 105 D N 0.184 120.785 120.400 0.335 0.000 2.144 105 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 105 D C 2.035 178.463 176.300 0.214 0.000 0.984 105 D CA 1.270 55.439 54.000 0.282 0.000 0.834 105 D CB -0.031 40.931 40.800 0.271 0.000 0.955 105 D HN 0.343 nan 8.370 nan 0.000 0.465 106 Q N -1.164 118.739 119.800 0.171 0.000 2.123 106 Q HA -0.154 4.186 4.340 -0.001 0.000 0.199 106 Q C 2.010 178.108 176.000 0.162 0.000 0.966 106 Q CA 0.807 56.681 55.803 0.118 0.000 0.845 106 Q CB -0.229 28.547 28.738 0.063 0.000 0.907 106 Q HN 0.427 nan 8.270 nan 0.000 0.439 107 Y N 1.934 122.285 120.300 0.085 0.000 2.128 107 Y HA -0.302 4.248 4.550 -0.001 0.000 0.284 107 Y C 2.528 178.618 175.900 0.318 0.000 1.154 107 Y CA 1.963 60.169 58.100 0.178 0.000 1.149 107 Y CB -0.072 38.481 38.460 0.155 0.000 0.976 107 Y HN -0.067 nan 8.280 nan 0.000 0.505 108 R N 0.211 120.996 120.500 0.475 0.000 2.080 108 R HA -0.228 4.112 4.340 -0.001 0.000 0.236 108 R C 1.991 178.459 176.300 0.280 0.000 1.137 108 R CA 2.296 58.640 56.100 0.407 0.000 0.943 108 R CB -0.804 29.659 30.300 0.270 0.000 0.846 108 R HN 0.417 nan 8.270 nan 0.000 0.431 109 D N 0.177 120.677 120.400 0.167 0.000 2.123 109 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 109 D C 2.104 178.415 176.300 0.018 0.000 0.992 109 D CA 1.212 55.264 54.000 0.086 0.000 0.833 109 D CB -0.064 40.767 40.800 0.052 0.000 0.954 109 D HN 0.294 nan 8.370 nan 0.000 0.455 110 L N -1.060 120.143 121.223 -0.034 0.000 2.046 110 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 110 L C 2.044 178.718 176.870 -0.327 0.000 1.077 110 L CA 1.086 55.810 54.840 -0.193 0.000 0.747 110 L CB -0.395 41.510 42.059 -0.257 0.000 0.896 110 L HN 0.172 nan 8.230 nan 0.000 0.432 111 Y N -2.420 117.715 120.300 -0.274 0.000 2.436 111 Y HA 0.009 4.558 4.550 -0.001 0.000 0.288 111 Y C 1.852 177.424 175.900 -0.546 0.000 1.112 111 Y CA 0.697 58.507 58.100 -0.483 0.000 1.220 111 Y CB 0.297 38.299 38.460 -0.763 0.000 1.073 111 Y HN -0.028 nan 8.280 nan 0.000 0.552 112 F N -0.647 119.258 119.950 -0.074 0.000 2.717 112 F HA 0.154 4.680 4.527 -0.001 0.000 0.297 112 F C 0.512 176.268 175.800 -0.072 0.000 1.113 112 F CA -0.052 57.884 58.000 -0.108 0.000 1.319 112 F CB 0.087 39.022 39.000 -0.109 0.000 1.097 112 F HN -0.170 nan 8.300 nan 0.000 0.595 113 E N 0.744 121.005 120.200 0.102 0.000 2.360 113 E HA -0.110 4.240 4.350 -0.001 0.000 0.238 113 E C 0.549 177.186 176.600 0.062 0.000 1.186 113 E CA 0.346 56.772 56.400 0.042 0.000 0.719 113 E CB -1.576 28.120 29.700 -0.007 0.000 1.236 113 E HN 0.633 nan 8.360 nan 0.000 0.386 114 G N -1.701 107.154 108.800 0.091 0.000 2.339 114 G HA2 0.480 4.440 3.960 -0.001 0.000 0.275 114 G HA3 0.480 4.440 3.960 -0.001 0.000 0.275 114 G C 0.244 175.187 174.900 0.073 0.000 1.323 114 G CA -0.009 45.134 45.100 0.072 0.000 0.927 114 G HN 1.043 nan 8.290 nan 0.000 0.486 115 G N -2.278 106.553 108.800 0.052 0.000 2.697 115 G HA2 0.303 4.262 3.960 -0.001 0.000 0.240 115 G HA3 0.303 4.262 3.960 -0.001 0.000 0.240 115 G C -0.271 174.645 174.900 0.027 0.000 1.346 115 G CA 0.595 45.709 45.100 0.023 0.000 0.887 115 G HN 1.907 nan 8.290 nan 0.000 0.569 116 V N 0.206 120.131 119.914 0.019 0.000 2.876 116 V HA 0.822 4.941 4.120 -0.001 0.000 0.312 116 V C 0.414 176.553 176.094 0.075 0.000 1.085 116 V CA 0.144 62.491 62.300 0.078 0.000 0.945 116 V CB 1.956 33.836 31.823 0.097 0.000 1.017 116 V HN 1.868 nan 8.190 nan 0.000 0.428 117 S N 1.945 117.741 115.700 0.160 0.000 2.599 117 S HA 0.939 5.409 4.470 -0.001 0.000 0.294 117 S C -0.733 173.946 174.600 0.132 0.000 1.094 117 S CA -0.687 57.594 58.200 0.136 0.000 0.931 117 S CB 2.174 65.484 63.200 0.184 0.000 1.093 117 S HN 0.710 nan 8.310 nan 0.000 0.488 118 S N 0.033 115.709 115.700 -0.040 0.000 2.537 118 S HA 0.649 5.118 4.470 -0.001 0.000 0.271 118 S C -1.561 172.753 174.600 -0.477 0.000 1.148 118 S CA -0.723 57.279 58.200 -0.330 0.000 0.868 118 S CB 1.689 64.706 63.200 -0.305 0.000 1.115 118 S HN 0.819 nan 8.310 nan 0.000 0.461 119 V N 2.810 122.292 119.914 -0.719 0.000 2.577 119 V HA 0.544 4.664 4.120 -0.001 0.000 0.303 119 V C -1.786 173.879 176.094 -0.715 0.000 1.042 119 V CA -0.605 61.366 62.300 -0.548 0.000 0.872 119 V CB 1.198 32.836 31.823 -0.308 0.000 0.998 119 V HN 0.904 nan 8.190 nan 0.000 0.423 120 Y N 4.677 124.970 120.300 -0.012 0.000 2.376 120 Y HA 0.751 5.300 4.550 -0.001 0.000 0.340 120 Y C -0.101 175.903 175.900 0.173 0.000 0.965 120 Y CA -0.811 57.330 58.100 0.067 0.000 1.078 120 Y CB 1.763 40.297 38.460 0.124 0.000 1.193 120 Y HN 0.405 nan 8.280 nan 0.000 0.452 121 L N 2.763 124.160 121.223 0.290 0.000 2.319 121 L HA 0.656 4.995 4.340 -0.001 0.000 0.267 121 L C -1.131 175.979 176.870 0.401 0.000 1.011 121 L CA -0.948 54.013 54.840 0.202 0.000 0.818 121 L CB 2.083 44.133 42.059 -0.014 0.000 1.316 121 L HN 0.849 nan 8.230 nan 0.000 0.432 122 W N -0.349 121.012 121.300 0.102 0.000 3.213 122 W HA 0.467 5.126 4.660 -0.001 0.000 0.318 122 W C -1.368 175.220 176.519 0.115 0.000 1.248 122 W CA -0.810 56.590 57.345 0.092 0.000 1.187 122 W CB 0.496 30.016 29.460 0.099 0.000 1.403 122 W HN 0.233 nan 8.180 nan 0.000 0.556 123 D N 2.437 122.987 120.400 0.249 0.000 2.414 123 D HA 0.346 4.985 4.640 -0.001 0.000 0.242 123 D C -0.087 176.296 176.300 0.138 0.000 1.129 123 D CA 0.408 54.492 54.000 0.139 0.000 0.885 123 D CB 1.357 42.229 40.800 0.120 0.000 1.198 123 D HN 0.384 nan 8.370 nan 0.000 0.437 124 L N 1.064 122.317 121.223 0.050 0.000 2.257 124 L HA 0.160 4.500 4.340 -0.001 0.000 0.257 124 L C 1.336 178.196 176.870 -0.016 0.000 1.033 124 L CA -0.919 53.940 54.840 0.032 0.000 0.835 124 L CB 1.503 43.542 42.059 -0.033 0.000 1.398 124 L HN 0.211 nan 8.230 nan 0.000 0.429 125 D N -0.563 119.802 120.400 -0.058 0.000 2.103 125 D HA -0.189 4.450 4.640 -0.001 0.000 0.190 125 D C 1.186 177.270 176.300 -0.361 0.000 0.997 125 D CA 1.832 55.692 54.000 -0.232 0.000 0.833 125 D CB 0.218 40.849 40.800 -0.280 0.000 0.961 125 D HN 0.373 nan 8.370 nan 0.000 0.447 126 H N -1.420 117.643 119.070 -0.012 0.000 2.472 126 H HA 0.513 5.068 4.556 -0.000 0.000 0.287 126 H C 0.882 176.181 175.328 -0.049 0.000 1.112 126 H CA 0.412 56.447 56.048 -0.023 0.000 1.021 126 H CB 0.735 30.479 29.762 -0.031 0.000 1.635 126 H HN 0.215 nan 8.280 nan 0.000 0.559 127 G N 0.711 109.520 108.800 0.016 0.000 2.579 127 G HA2 0.189 4.148 3.960 -0.001 0.000 0.080 127 G HA3 0.189 4.148 3.960 -0.001 0.000 0.080 127 G C -1.581 173.335 174.900 0.026 0.000 1.040 127 G CA -0.207 44.875 45.100 -0.031 0.000 1.118 127 G HN 0.208 nan 8.290 nan 0.000 0.485 128 F N -1.260 118.552 119.950 -0.231 0.000 2.773 128 F HA 0.932 5.459 4.527 -0.000 0.000 0.314 128 F C -0.356 175.168 175.800 -0.460 0.000 1.160 128 F CA -0.817 56.993 58.000 -0.316 0.000 0.920 128 F CB 1.080 39.913 39.000 -0.278 0.000 1.323 128 F HN 1.416 nan 8.300 nan 0.000 0.457 129 A N 0.176 122.647 122.820 -0.582 0.000 2.486 129 A HA 1.055 5.375 4.320 -0.001 0.000 0.289 129 A C -0.538 176.474 177.584 -0.952 0.000 1.176 129 A CA -0.634 50.836 52.037 -0.946 0.000 0.757 129 A CB 1.363 19.523 19.000 -1.400 0.000 1.337 129 A HN 2.142 nan 8.150 nan 0.000 0.423 130 G N -1.791 106.515 108.800 -0.824 0.000 2.601 130 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 130 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 130 G C -1.976 172.823 174.900 -0.168 0.000 1.456 130 G CA 0.131 45.008 45.100 -0.371 0.000 0.804 130 G HN 1.717 nan 8.290 nan 0.000 0.499 131 V N 0.408 120.338 119.914 0.028 0.000 2.604 131 V HA 0.772 4.892 4.120 -0.001 0.000 0.305 131 V C -1.102 174.941 176.094 -0.086 0.000 1.043 131 V CA -0.893 61.380 62.300 -0.045 0.000 0.888 131 V CB 1.448 33.225 31.823 -0.077 0.000 0.995 131 V HN 0.608 nan 8.190 nan 0.000 0.429 132 I N 7.421 127.900 120.570 -0.153 0.000 2.339 132 I HA 0.490 4.659 4.170 -0.001 0.000 0.290 132 I C -0.338 175.729 176.117 -0.083 0.000 0.994 132 I CA 0.078 61.201 61.300 -0.295 0.000 1.191 132 I CB 1.506 39.094 38.000 -0.687 0.000 1.343 132 I HN 0.426 nan 8.210 nan 0.000 0.458 133 L N 7.281 128.469 121.223 -0.058 0.000 2.346 133 L HA 0.680 5.019 4.340 -0.001 0.000 0.276 133 L C -0.632 176.260 176.870 0.036 0.000 1.006 133 L CA -0.569 54.294 54.840 0.038 0.000 0.817 133 L CB 1.633 43.748 42.059 0.093 0.000 1.272 133 L HN 0.428 nan 8.230 nan 0.000 0.421 134 I N 2.720 123.327 120.570 0.060 0.000 2.582 134 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 134 I C -0.719 175.403 176.117 0.007 0.000 1.066 134 I CA -0.686 60.590 61.300 -0.039 0.000 1.053 134 I CB 2.420 40.293 38.000 -0.212 0.000 1.241 134 I HN 0.406 nan 8.210 nan 0.000 0.421 135 K N 5.238 125.621 120.400 -0.029 0.000 2.463 135 K HA 0.597 4.916 4.320 -0.001 0.000 0.255 135 K C -1.313 175.299 176.600 0.020 0.000 0.942 135 K CA -0.664 55.659 56.287 0.061 0.000 0.814 135 K CB 1.443 33.983 32.500 0.066 0.000 1.122 135 K HN 0.410 nan 8.250 nan 0.000 0.425 136 K N 2.703 123.171 120.400 0.113 0.000 2.541 136 K HA 0.730 5.049 4.320 -0.001 0.000 0.250 136 K C -1.660 175.055 176.600 0.191 0.000 0.950 136 K CA -0.481 55.875 56.287 0.116 0.000 0.805 136 K CB 1.804 34.374 32.500 0.117 0.000 1.166 136 K HN 0.599 nan 8.250 nan 0.000 0.430 137 A N 2.791 125.694 122.820 0.138 0.000 2.306 137 A HA 0.710 5.030 4.320 -0.001 0.000 0.314 137 A C 0.274 177.935 177.584 0.128 0.000 1.164 137 A CA -0.220 51.899 52.037 0.136 0.000 0.822 137 A CB 0.787 19.842 19.000 0.091 0.000 1.130 137 A HN 0.824 nan 8.150 nan 0.000 0.496 138 G N 0.329 109.210 108.800 0.136 0.000 2.569 138 G HA2 0.371 4.331 3.960 -0.001 0.000 0.249 138 G HA3 0.371 4.331 3.960 -0.001 0.000 0.249 138 G C 0.213 175.161 174.900 0.081 0.000 1.216 138 G CA 0.299 45.467 45.100 0.113 0.000 0.845 138 G HN 0.802 nan 8.290 nan 0.000 0.568 139 D N -1.277 119.161 120.400 0.064 0.000 2.349 139 D HA 0.154 4.794 4.640 -0.001 0.000 0.224 139 D C 1.654 177.980 176.300 0.043 0.000 1.029 139 D CA 0.616 54.644 54.000 0.047 0.000 0.879 139 D CB -0.149 40.673 40.800 0.036 0.000 0.906 139 D HN 1.021 nan 8.370 nan 0.000 0.528 140 G N -0.433 108.398 108.800 0.052 0.000 2.143 140 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.249 140 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.249 140 G C 0.384 175.308 174.900 0.040 0.000 0.981 140 G CA 0.214 45.343 45.100 0.048 0.000 0.665 140 G HN 0.428 nan 8.290 nan 0.000 0.528 141 S N 0.295 116.016 115.700 0.036 0.000 2.566 141 S HA 0.352 4.822 4.470 -0.001 0.000 0.280 141 S C 1.290 175.906 174.600 0.027 0.000 1.343 141 S CA 0.791 59.007 58.200 0.026 0.000 1.036 141 S CB 0.495 63.707 63.200 0.020 0.000 0.866 141 S HN 0.615 nan 8.310 nan 0.000 0.526 142 K N 0.984 121.396 120.400 0.020 0.000 3.020 142 K HA -0.238 4.081 4.320 -0.001 0.000 0.266 142 K C -0.129 176.487 176.600 0.027 0.000 1.067 142 K CA 0.974 57.273 56.287 0.020 0.000 0.780 142 K CB -1.487 31.022 32.500 0.015 0.000 1.220 142 K HN 0.774 nan 8.250 nan 0.000 0.483 143 K N -1.324 119.094 120.400 0.030 0.000 3.209 143 K HA -0.204 4.116 4.320 -0.001 0.000 0.289 143 K C -0.193 176.434 176.600 0.045 0.000 1.191 143 K CA 1.348 57.655 56.287 0.034 0.000 0.851 143 K CB -1.052 31.466 32.500 0.030 0.000 1.242 143 K HN 0.292 nan 8.250 nan 0.000 0.480 144 I N 1.507 122.108 120.570 0.052 0.000 2.362 144 I HA 0.205 4.375 4.170 -0.001 0.000 0.289 144 I C 0.238 176.403 176.117 0.080 0.000 0.994 144 I CA -0.593 60.750 61.300 0.071 0.000 1.158 144 I CB 1.468 39.513 38.000 0.076 0.000 1.315 144 I HN -0.060 nan 8.210 nan 0.000 0.451 145 K N 4.072 124.526 120.400 0.090 0.000 2.258 145 K HA 0.627 4.947 4.320 -0.001 0.000 0.284 145 K C 0.220 176.905 176.600 0.141 0.000 1.051 145 K CA -0.108 56.238 56.287 0.099 0.000 0.923 145 K CB 1.593 34.142 32.500 0.082 0.000 1.046 145 K HN 0.858 nan 8.250 nan 0.000 0.474 146 G N 0.622 109.514 108.800 0.153 0.000 2.612 146 G HA2 0.595 4.554 3.960 -0.001 0.000 0.298 146 G HA3 0.595 4.554 3.960 -0.001 0.000 0.298 146 G C -1.544 173.496 174.900 0.234 0.000 1.336 146 G CA -0.481 44.743 45.100 0.206 0.000 0.953 146 G HN 0.674 nan 8.290 nan 0.000 0.482 147 C N 1.926 121.418 119.300 0.321 0.000 2.985 147 C HA 0.837 5.297 4.460 -0.001 0.000 0.332 147 C C -1.935 173.329 174.990 0.456 0.000 1.164 147 C CA -0.788 58.449 59.018 0.366 0.000 1.347 147 C CB 1.260 29.196 27.740 0.327 0.000 1.764 147 C HN 0.826 nan 8.230 nan 0.000 0.489 148 W N 5.091 126.522 121.300 0.218 0.000 2.619 148 W HA 0.573 5.232 4.660 -0.001 0.000 0.327 148 W C -1.679 174.934 176.519 0.156 0.000 1.027 148 W CA -0.409 57.041 57.345 0.173 0.000 1.233 148 W CB 1.554 31.140 29.460 0.210 0.000 1.370 148 W HN 0.797 nan 8.180 nan 0.000 0.453 149 D N 3.247 123.738 120.400 0.151 0.000 2.391 149 D HA 0.353 4.992 4.640 -0.001 0.000 0.245 149 D C -0.731 175.583 176.300 0.024 0.000 1.069 149 D CA -0.256 53.854 54.000 0.183 0.000 0.831 149 D CB 2.079 42.982 40.800 0.172 0.000 1.204 149 D HN -0.025 nan 8.370 nan 0.000 0.503 150 S N 1.498 117.320 115.700 0.204 0.000 2.437 150 S HA 0.547 5.016 4.470 -0.001 0.000 0.305 150 S C -0.371 174.206 174.600 -0.039 0.000 1.109 150 S CA -0.631 57.619 58.200 0.084 0.000 1.099 150 S CB 0.478 63.896 63.200 0.362 0.000 1.004 150 S HN 0.335 nan 8.310 nan 0.000 0.475 151 I N 4.615 125.066 120.570 -0.198 0.000 2.466 151 I HA 0.283 4.453 4.170 -0.001 0.000 0.279 151 I C -0.701 175.273 176.117 -0.239 0.000 1.033 151 I CA -0.461 60.771 61.300 -0.113 0.000 1.123 151 I CB 0.827 38.827 38.000 -0.000 0.000 1.237 151 I HN 0.513 nan 8.210 nan 0.000 0.460 152 H N 5.826 124.884 119.070 -0.020 0.000 2.581 152 H HA 0.428 4.984 4.556 -0.001 0.000 0.308 152 H C -0.703 174.568 175.328 -0.095 0.000 1.040 152 H CA -0.527 55.487 56.048 -0.057 0.000 1.231 152 H CB 2.292 31.992 29.762 -0.104 0.000 1.396 152 H HN 0.179 nan 8.280 nan 0.000 0.467 153 V N 4.788 124.717 119.914 0.025 0.000 2.357 153 V HA 0.171 4.290 4.120 -0.001 0.000 0.284 153 V C 0.119 176.187 176.094 -0.043 0.000 1.018 153 V CA -0.687 61.584 62.300 -0.047 0.000 0.841 153 V CB 2.033 33.838 31.823 -0.030 0.000 0.991 153 V HN 0.416 nan 8.190 nan 0.000 0.437 154 V N 4.985 124.833 119.914 -0.110 0.000 2.555 154 V HA 0.590 4.710 4.120 -0.001 0.000 0.302 154 V C -0.351 175.609 176.094 -0.223 0.000 1.038 154 V CA -0.319 61.912 62.300 -0.115 0.000 0.887 154 V CB 1.922 33.700 31.823 -0.075 0.000 0.991 154 V HN 1.019 nan 8.190 nan 0.000 0.434 155 E N 4.758 124.841 120.200 -0.196 0.000 2.158 155 E HA 0.616 4.965 4.350 -0.001 0.000 0.271 155 E C -1.835 174.541 176.600 -0.374 0.000 0.911 155 E CA -0.564 55.668 56.400 -0.280 0.000 0.767 155 E CB 2.044 31.657 29.700 -0.145 0.000 1.120 155 E HN 0.534 nan 8.360 nan 0.000 0.405 156 V N 5.032 124.564 119.914 -0.637 0.000 2.409 156 V HA 0.229 4.349 4.120 -0.001 0.000 0.291 156 V C -0.667 175.059 176.094 -0.614 0.000 1.020 156 V CA -0.715 61.078 62.300 -0.846 0.000 0.848 156 V CB 1.547 32.465 31.823 -1.508 0.000 0.990 156 V HN 0.716 nan 8.190 nan 0.000 0.430 157 Q N 3.936 123.492 119.800 -0.406 0.000 2.400 157 Q HA 0.457 4.796 4.340 -0.001 0.000 0.255 157 Q C -0.361 175.544 176.000 -0.158 0.000 1.008 157 Q CA -0.323 55.362 55.803 -0.197 0.000 0.841 157 Q CB 2.010 30.697 28.738 -0.085 0.000 1.220 157 Q HN 0.701 nan 8.270 nan 0.000 0.474 164 T N -2.285 112.286 114.554 0.028 0.000 2.865 164 T HA 0.908 5.258 4.350 -0.001 0.000 0.294 164 T C -0.513 174.219 174.700 0.053 0.000 1.119 164 T CA -0.053 62.077 62.100 0.049 0.000 1.007 164 T CB 1.816 70.716 68.868 0.052 0.000 1.225 164 T HN 1.847 nan 8.240 nan 0.000 0.515 165 A N 0.635 123.499 122.820 0.074 0.000 2.556 165 A HA 0.738 5.058 4.320 -0.001 0.000 0.294 165 A C -1.431 176.112 177.584 -0.070 0.000 1.091 165 A CA -0.830 51.178 52.037 -0.049 0.000 0.704 165 A CB 1.205 20.108 19.000 -0.162 0.000 1.300 165 A HN 1.142 nan 8.150 nan 0.000 0.406 166 H N -0.016 118.897 119.070 -0.262 0.000 2.517 166 H HA 0.635 5.191 4.556 0.000 0.000 0.317 166 H C -1.751 173.356 175.328 -0.369 0.000 1.080 166 H CA 0.093 56.031 56.048 -0.182 0.000 1.301 166 H CB 0.432 30.125 29.762 -0.114 0.000 1.425 166 H HN 0.487 nan 8.280 nan 0.000 0.471 167 Y N 3.320 123.326 120.300 -0.490 0.000 2.352 167 Y HA 0.305 4.854 4.550 -0.001 0.000 0.339 167 Y C 0.085 175.732 175.900 -0.422 0.000 0.992 167 Y CA -0.838 57.047 58.100 -0.358 0.000 1.100 167 Y CB 1.489 39.819 38.460 -0.216 0.000 1.192 167 Y HN 0.493 nan 8.280 nan 0.000 0.458 168 K N 3.674 124.002 120.400 -0.121 0.000 2.413 168 K HA 0.613 4.933 4.320 -0.001 0.000 0.257 168 K C -2.056 174.528 176.600 -0.026 0.000 0.946 168 K CA -0.876 55.370 56.287 -0.068 0.000 0.823 168 K CB 1.155 33.646 32.500 -0.016 0.000 1.109 168 K HN 0.632 nan 8.250 nan 0.000 0.427 169 L N 3.456 124.676 121.223 -0.005 0.000 2.349 169 L HA 0.484 4.824 4.340 -0.001 0.000 0.278 169 L C -1.335 175.557 176.870 0.037 0.000 0.996 169 L CA 0.164 55.013 54.840 0.015 0.000 0.825 169 L CB 2.037 44.105 42.059 0.014 0.000 1.243 169 L HN 0.573 nan 8.230 nan 0.000 0.412 170 T N 3.374 117.955 114.554 0.046 0.000 2.809 170 T HA 0.562 4.911 4.350 -0.001 0.000 0.296 170 T C -0.510 174.223 174.700 0.055 0.000 1.015 170 T CA -0.407 61.723 62.100 0.051 0.000 0.954 170 T CB 0.883 69.783 68.868 0.053 0.000 0.950 170 T HN 0.619 nan 8.240 nan 0.000 0.450 171 S N 2.531 118.263 115.700 0.053 0.000 2.473 171 S HA 0.648 5.117 4.470 -0.001 0.000 0.307 171 S C -0.062 174.496 174.600 -0.070 0.000 1.094 171 S CA -0.779 57.420 58.200 -0.001 0.000 1.070 171 S CB 1.523 64.814 63.200 0.152 0.000 1.019 171 S HN 0.623 nan 8.310 nan 0.000 0.480 172 T N 2.528 116.997 114.554 -0.142 0.000 2.807 172 T HA 0.554 4.903 4.350 -0.001 0.000 0.279 172 T C -0.581 173.990 174.700 -0.216 0.000 0.993 172 T CA -0.479 61.542 62.100 -0.131 0.000 0.970 172 T CB 1.198 70.024 68.868 -0.071 0.000 0.950 172 T HN 0.342 nan 8.240 nan 0.000 0.441 173 V N 4.732 124.498 119.914 -0.247 0.000 2.495 173 V HA 0.505 4.624 4.120 -0.001 0.000 0.298 173 V C -0.220 175.612 176.094 -0.437 0.000 1.031 173 V CA -0.808 61.253 62.300 -0.398 0.000 0.871 173 V CB 1.647 33.144 31.823 -0.544 0.000 0.988 173 V HN 0.854 nan 8.190 nan 0.000 0.432 174 M N 5.628 124.959 119.600 -0.447 0.000 2.336 174 M HA 0.625 5.105 4.480 -0.001 0.000 0.342 174 M C -1.182 174.682 176.300 -0.726 0.000 1.128 174 M CA -0.671 54.319 55.300 -0.516 0.000 1.016 174 M CB 1.914 34.425 32.600 -0.147 0.000 1.665 174 M HN 0.472 nan 8.290 nan 0.000 0.445 175 L N 3.692 124.352 121.223 -0.939 0.000 2.406 175 L HA 0.628 4.968 4.340 -0.001 0.000 0.272 175 L C -2.355 174.110 176.870 -0.675 0.000 0.980 175 L CA 0.018 54.427 54.840 -0.720 0.000 0.831 175 L CB 1.358 42.912 42.059 -0.842 0.000 1.253 175 L HN 0.676 nan 8.230 nan 0.000 0.406 176 W N 6.395 127.723 121.300 0.046 0.000 2.600 176 W HA 0.750 5.410 4.660 -0.001 0.000 0.325 176 W C -1.246 175.346 176.519 0.121 0.000 1.034 176 W CA -0.544 56.860 57.345 0.098 0.000 1.226 176 W CB 1.507 31.009 29.460 0.069 0.000 1.379 176 W HN 0.269 nan 8.180 nan 0.000 0.466 177 L N 4.667 126.096 121.223 0.343 0.000 2.410 177 L HA 0.591 4.930 4.340 -0.001 0.000 0.270 177 L C -0.451 176.555 176.870 0.227 0.000 0.983 177 L CA -1.011 53.992 54.840 0.271 0.000 0.822 177 L CB 1.811 44.042 42.059 0.287 0.000 1.285 177 L HN 0.408 nan 8.230 nan 0.000 0.409 178 Q N 1.635 121.542 119.800 0.178 0.000 2.320 178 Q HA 0.653 4.993 4.340 -0.001 0.000 0.272 178 Q C -1.353 174.710 176.000 0.104 0.000 1.023 178 Q CA -0.685 55.199 55.803 0.135 0.000 0.855 178 Q CB 3.006 31.817 28.738 0.121 0.000 1.367 178 Q HN 0.501 nan 8.270 nan 0.000 0.406 179 T N 0.818 115.424 114.554 0.086 0.000 2.894 179 T HA 0.473 4.823 4.350 -0.001 0.000 0.309 179 T C -1.246 173.486 174.700 0.054 0.000 1.208 179 T CA -0.403 61.737 62.100 0.067 0.000 1.016 179 T CB 1.138 70.046 68.868 0.066 0.000 1.192 179 T HN 0.579 nan 8.240 nan 0.000 0.491 180 N N 2.377 121.103 118.700 0.043 0.000 2.541 180 N HA 0.272 5.012 4.740 -0.001 0.000 0.297 180 N C -0.620 174.907 175.510 0.029 0.000 1.503 180 N CA -0.317 52.754 53.050 0.034 0.000 0.919 180 N CB 0.639 39.144 38.487 0.029 0.000 1.305 180 N HN 0.503 nan 8.380 nan 0.000 0.501 181 K N -0.182 120.237 120.400 0.031 0.000 2.319 181 K HA 0.062 4.382 4.320 -0.001 0.000 0.265 181 K C 1.325 177.939 176.600 0.023 0.000 1.000 181 K CA 0.115 56.417 56.287 0.026 0.000 0.943 181 K CB 0.629 33.145 32.500 0.028 0.000 0.950 181 K HN 0.171 nan 8.250 nan 0.000 0.485 182 T N -1.066 113.499 114.554 0.019 0.000 3.155 182 T HA -0.073 4.276 4.350 -0.001 0.000 0.264 182 T C 1.694 176.404 174.700 0.018 0.000 1.160 182 T CA 0.562 62.672 62.100 0.017 0.000 1.075 182 T CB -0.490 68.386 68.868 0.014 0.000 0.921 182 T HN 0.688 nan 8.240 nan 0.000 0.533 183 G N 1.435 110.248 108.800 0.020 0.000 2.900 183 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.212 183 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.212 183 G C 1.122 176.034 174.900 0.019 0.000 1.359 183 G CA 2.292 47.404 45.100 0.020 0.000 0.800 183 G HN 1.123 nan 8.290 nan 0.000 0.680 184 S N -3.614 112.099 115.700 0.022 0.000 1.226 184 S HA -0.044 4.426 4.470 -0.001 0.000 0.253 184 S C 2.014 176.630 174.600 0.026 0.000 0.581 184 S CA 1.595 59.811 58.200 0.026 0.000 0.983 184 S CB -1.629 61.588 63.200 0.030 0.000 0.923 184 S HN 2.585 nan 8.310 nan 0.000 0.488 185 G N 1.626 110.440 108.800 0.023 0.000 2.582 185 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.300 185 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.300 185 G C -0.038 174.879 174.900 0.028 0.000 1.300 185 G CA 0.633 45.746 45.100 0.023 0.000 0.959 185 G HN 1.666 nan 8.290 nan 0.000 0.548 186 T N 1.164 115.734 114.554 0.027 0.000 2.834 186 T HA 0.458 4.808 4.350 -0.001 0.000 0.298 186 T C 0.407 175.131 174.700 0.039 0.000 0.966 186 T CA 0.927 63.047 62.100 0.033 0.000 1.141 186 T CB 0.717 69.602 68.868 0.029 0.000 0.905 186 T HN 0.623 nan 8.240 nan 0.000 0.535 187 M N 4.456 124.086 119.600 0.050 0.000 2.204 187 M HA 0.408 4.888 4.480 -0.001 0.000 0.293 187 M C -1.386 174.961 176.300 0.078 0.000 0.994 187 M CA -0.708 54.628 55.300 0.059 0.000 0.925 187 M CB 1.211 33.849 32.600 0.063 0.000 1.577 187 M HN 0.399 nan 8.290 nan 0.000 0.439 188 N N 5.121 123.868 118.700 0.079 0.000 2.399 188 N HA 0.476 5.216 4.740 -0.001 0.000 0.284 188 N C -2.359 173.213 175.510 0.103 0.000 1.025 188 N CA -0.401 52.713 53.050 0.107 0.000 0.885 188 N CB 1.983 40.532 38.487 0.104 0.000 1.339 188 N HN 0.724 nan 8.380 nan 0.000 0.487 189 L N 3.306 124.612 121.223 0.138 0.000 2.377 189 L HA 0.835 5.174 4.340 -0.001 0.000 0.270 189 L C -0.241 176.726 176.870 0.161 0.000 0.991 189 L CA -0.220 54.674 54.840 0.090 0.000 0.851 189 L CB 1.064 43.194 42.059 0.119 0.000 1.218 189 L HN 0.643 nan 8.230 nan 0.000 0.420 190 G N 1.657 110.497 108.800 0.067 0.000 2.649 190 G HA2 0.793 4.752 3.960 -0.001 0.000 0.290 190 G HA3 0.793 4.752 3.960 -0.001 0.000 0.290 190 G C -0.695 174.052 174.900 -0.255 0.000 1.426 190 G CA -0.062 45.061 45.100 0.038 0.000 0.794 190 G HN 1.131 nan 8.290 nan 0.000 0.483 191 G N -1.011 107.318 108.800 -0.785 0.000 2.291 191 G HA2 0.630 4.590 3.960 -0.001 0.000 0.249 191 G HA3 0.630 4.590 3.960 -0.001 0.000 0.249 191 G C -0.388 174.129 174.900 -0.638 0.000 1.340 191 G CA 0.820 45.553 45.100 -0.612 0.000 1.017 191 G HN 2.360 nan 8.290 nan 0.000 0.470 192 S N -1.361 114.149 115.700 -0.317 0.000 2.588 192 S HA 0.818 5.288 4.470 -0.001 0.000 0.269 192 S C -1.270 173.239 174.600 -0.152 0.000 1.157 192 S CA -0.839 57.206 58.200 -0.258 0.000 0.824 192 S CB 1.892 64.972 63.200 -0.200 0.000 1.126 192 S HN 1.130 nan 8.310 nan 0.000 0.464 193 L N 0.995 122.129 121.223 -0.147 0.000 2.370 193 L HA 0.745 5.085 4.340 -0.001 0.000 0.266 193 L C -0.696 176.121 176.870 -0.088 0.000 1.002 193 L CA -0.566 54.216 54.840 -0.098 0.000 0.818 193 L CB 2.613 44.622 42.059 -0.083 0.000 1.325 193 L HN 0.838 nan 8.230 nan 0.000 0.418 194 T N 2.376 116.898 114.554 -0.054 0.000 2.861 194 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 194 T C -0.676 174.016 174.700 -0.013 0.000 1.003 194 T CA -0.811 61.269 62.100 -0.034 0.000 0.977 194 T CB 1.864 70.722 68.868 -0.018 0.000 0.996 194 T HN 0.383 nan 8.240 nan 0.000 0.448 195 R N 1.649 122.150 120.500 0.001 0.000 2.774 195 R HA 0.589 4.929 4.340 -0.001 0.000 0.272 195 R C -1.149 175.169 176.300 0.030 0.000 1.000 195 R CA -0.899 55.211 56.100 0.017 0.000 0.906 195 R CB 2.374 32.688 30.300 0.023 0.000 1.227 195 R HN 0.657 nan 8.270 nan 0.000 0.468 196 Q N 1.288 121.107 119.800 0.031 0.000 2.345 196 Q HA 0.617 4.957 4.340 -0.001 0.000 0.275 196 Q C -1.483 174.535 176.000 0.031 0.000 1.063 196 Q CA -0.474 55.349 55.803 0.034 0.000 0.819 196 Q CB 2.596 31.354 28.738 0.033 0.000 1.356 196 Q HN 0.556 nan 8.270 nan 0.000 0.418 197 M N 1.810 121.426 119.600 0.027 0.000 2.501 197 M HA 0.479 4.958 4.480 -0.001 0.000 0.293 197 M C -1.470 174.833 176.300 0.004 0.000 1.192 197 M CA -0.292 55.019 55.300 0.018 0.000 0.886 197 M CB 2.788 35.395 32.600 0.012 0.000 1.710 197 M HN 0.574 nan 8.290 nan 0.000 0.457 198 E N 1.486 121.687 120.200 0.002 0.000 2.369 198 E HA 0.723 5.073 4.350 -0.001 0.000 0.270 198 E C -1.605 174.964 176.600 -0.051 0.000 0.909 198 E CA -0.964 55.409 56.400 -0.044 0.000 0.775 198 E CB 2.951 32.685 29.700 0.056 0.000 1.270 198 E HN 0.399 nan 8.360 nan 0.000 0.445 199 K N 1.199 121.497 120.400 -0.170 0.000 2.610 199 K HA 0.175 4.495 4.320 -0.001 0.000 0.267 199 K C -2.093 174.495 176.600 -0.019 0.000 0.943 199 K CA -0.485 55.778 56.287 -0.040 0.000 0.862 199 K CB 1.239 33.727 32.500 -0.020 0.000 1.376 199 K HN 0.329 nan 8.250 nan 0.000 0.412 200 D N 2.580 123.058 120.400 0.132 0.000 2.175 200 D HA 0.291 4.931 4.640 -0.001 0.000 0.248 200 D C -0.765 175.627 176.300 0.154 0.000 1.047 200 D CA -0.140 53.975 54.000 0.192 0.000 0.883 200 D CB 1.968 42.881 40.800 0.189 0.000 1.180 200 D HN 0.477 nan 8.370 nan 0.000 0.438 201 E N 0.027 120.354 120.200 0.212 0.000 2.390 201 E HA 0.270 4.619 4.350 -0.001 0.000 0.277 201 E C -1.112 175.572 176.600 0.140 0.000 0.939 201 E CA -0.639 55.846 56.400 0.141 0.000 0.769 201 E CB 1.742 31.483 29.700 0.068 0.000 1.251 201 E HN 0.142 nan 8.360 nan 0.000 0.450 202 T N 1.122 115.719 114.554 0.071 0.000 2.919 202 T HA 0.275 4.624 4.350 -0.001 0.000 0.302 202 T C -0.438 174.282 174.700 0.033 0.000 1.031 202 T CA -0.391 61.737 62.100 0.046 0.000 1.127 202 T CB 0.675 69.556 68.868 0.021 0.000 0.952 202 T HN 0.170 nan 8.240 nan 0.000 0.540 203 V N 3.466 123.381 119.914 0.001 0.000 2.417 203 V HA 0.749 4.869 4.120 -0.001 0.000 0.291 203 V C 0.125 176.185 176.094 -0.056 0.000 1.024 203 V CA -0.538 61.721 62.300 -0.069 0.000 0.861 203 V CB 1.155 32.874 31.823 -0.173 0.000 0.985 203 V HN 1.164 nan 8.190 nan 0.000 0.436 204 S N 1.744 117.411 115.700 -0.055 0.000 2.661 204 S HA 0.373 4.842 4.470 -0.001 0.000 0.268 204 S C 0.126 174.708 174.600 -0.029 0.000 1.162 204 S CA -0.666 57.514 58.200 -0.033 0.000 0.817 204 S CB 1.555 64.743 63.200 -0.019 0.000 1.141 204 S HN 0.409 nan 8.310 nan 0.000 0.477 205 D N 1.974 122.363 120.400 -0.018 0.000 2.106 205 D HA -0.105 4.535 4.640 -0.001 0.000 0.191 205 D C 2.167 178.459 176.300 -0.014 0.000 0.997 205 D CA 2.425 56.417 54.000 -0.013 0.000 0.834 205 D CB -0.580 40.215 40.800 -0.008 0.000 0.956 205 D HN 0.672 nan 8.370 nan 0.000 0.448 206 S N -1.471 114.221 115.700 -0.014 0.000 2.489 206 S HA 0.045 4.514 4.470 -0.001 0.000 0.228 206 S C 1.261 175.850 174.600 -0.018 0.000 0.995 206 S CA 0.147 58.339 58.200 -0.014 0.000 0.934 206 S CB 0.349 63.542 63.200 -0.012 0.000 0.771 206 S HN 0.012 nan 8.310 nan 0.000 0.522 207 S N 3.415 119.101 115.700 -0.022 0.000 2.128 207 S HA 0.438 4.907 4.470 -0.001 0.000 0.157 207 S C -2.803 171.774 174.600 -0.037 0.000 1.650 207 S CA -1.545 56.638 58.200 -0.028 0.000 1.269 207 S CB 0.633 63.818 63.200 -0.025 0.000 1.227 207 S HN 0.306 nan 8.310 nan 0.000 0.405 208 P HA 0.221 nan 4.420 nan 0.000 0.276 208 P C 0.786 178.101 177.300 0.024 0.000 1.261 208 P CA -0.311 62.769 63.100 -0.033 0.000 0.800 208 P CB 0.532 32.235 31.700 0.004 0.000 1.066 209 H N 0.297 119.455 119.070 0.147 0.000 2.357 209 H HA -0.124 4.431 4.556 -0.001 0.000 0.296 209 H C 1.854 177.277 175.328 0.160 0.000 1.108 209 H CA 1.626 57.822 56.048 0.247 0.000 1.273 209 H CB -0.415 29.568 29.762 0.369 0.000 1.367 209 H HN 0.261 nan 8.280 nan 0.000 0.498 210 I N 0.405 121.112 120.570 0.228 0.000 2.286 210 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 210 I C 2.715 178.851 176.117 0.030 0.000 1.115 210 I CA 1.034 62.414 61.300 0.135 0.000 1.392 210 I CB -1.306 36.740 38.000 0.076 0.000 1.065 210 I HN 0.121 nan 8.210 nan 0.000 0.418 211 A N 1.255 124.076 122.820 0.001 0.000 1.898 211 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 211 A C 2.105 179.641 177.584 -0.080 0.000 1.181 211 A CA 1.601 53.609 52.037 -0.048 0.000 0.620 211 A CB -0.606 18.370 19.000 -0.039 0.000 0.819 211 A HN 0.398 nan 8.150 nan 0.000 0.442 212 N N 0.353 118.993 118.700 -0.101 0.000 2.084 212 N HA -0.116 4.623 4.740 -0.001 0.000 0.190 212 N C 1.676 176.981 175.510 -0.341 0.000 1.030 212 N CA 1.705 54.587 53.050 -0.280 0.000 0.849 212 N CB -0.507 37.698 38.487 -0.470 0.000 1.012 212 N HN 0.567 nan 8.380 nan 0.000 0.423 213 I N 0.739 121.186 120.570 -0.205 0.000 2.226 213 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 213 I C 2.476 178.593 176.117 -0.001 0.000 1.100 213 I CA 1.211 62.460 61.300 -0.086 0.000 1.374 213 I CB -0.757 37.312 38.000 0.115 0.000 1.057 213 I HN 0.139 nan 8.210 nan 0.000 0.413 214 G N 0.995 109.801 108.800 0.010 0.000 2.491 214 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 214 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 214 G C 1.796 176.657 174.900 -0.064 0.000 1.180 214 G CA 0.725 45.776 45.100 -0.081 0.000 0.774 214 G HN 0.301 nan 8.290 nan 0.000 0.562 215 R N -0.303 120.156 120.500 -0.069 0.000 2.081 215 R HA 0.069 4.409 4.340 -0.001 0.000 0.235 215 R C 2.701 178.970 176.300 -0.052 0.000 1.131 215 R CA 0.900 56.974 56.100 -0.043 0.000 0.960 215 R CB -0.532 29.734 30.300 -0.056 0.000 0.856 215 R HN 0.323 nan 8.270 nan 0.000 0.436 216 L N 0.232 121.396 121.223 -0.098 0.000 2.012 216 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 216 L C 2.365 179.183 176.870 -0.087 0.000 1.073 216 L CA 1.203 55.985 54.840 -0.095 0.000 0.748 216 L CB -0.297 41.680 42.059 -0.138 0.000 0.891 216 L HN 0.050 nan 8.230 nan 0.000 0.431 217 V N -0.391 119.447 119.914 -0.127 0.000 2.358 217 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 217 V C 2.404 178.393 176.094 -0.175 0.000 1.047 217 V CA 2.004 64.133 62.300 -0.284 0.000 1.035 217 V CB -0.446 31.147 31.823 -0.383 0.000 0.658 217 V HN 0.522 nan 8.190 nan 0.000 0.452 218 E N 0.196 120.374 120.200 -0.037 0.000 2.031 218 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 218 E C 1.887 178.507 176.600 0.033 0.000 0.994 218 E CA 1.802 58.259 56.400 0.094 0.000 0.800 218 E CB -0.121 29.704 29.700 0.209 0.000 0.752 218 E HN 0.594 nan 8.360 nan 0.000 0.447 219 D N 0.270 120.684 120.400 0.023 0.000 2.104 219 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 219 D C 1.914 178.234 176.300 0.034 0.000 0.994 219 D CA 1.402 55.417 54.000 0.025 0.000 0.830 219 D CB -0.363 40.444 40.800 0.011 0.000 0.959 219 D HN 0.230 nan 8.370 nan 0.000 0.452 220 M N 0.800 120.419 119.600 0.031 0.000 2.108 220 M HA -0.148 4.332 4.480 -0.001 0.000 0.261 220 M C 1.846 178.225 176.300 0.132 0.000 1.066 220 M CA 1.669 57.014 55.300 0.075 0.000 1.107 220 M CB -0.186 32.469 32.600 0.091 0.000 1.356 220 M HN -0.036 nan 8.290 nan 0.000 0.406 221 E N -0.859 119.430 120.200 0.148 0.000 2.107 221 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 221 E C 1.617 178.305 176.600 0.147 0.000 0.982 221 E CA 0.981 57.530 56.400 0.250 0.000 0.809 221 E CB 0.007 29.898 29.700 0.319 0.000 0.756 221 E HN 0.537 nan 8.360 nan 0.000 0.459 222 N N 1.057 119.780 118.700 0.039 0.000 2.104 222 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 222 N C 1.575 177.126 175.510 0.068 0.000 1.024 222 N CA 1.135 54.201 53.050 0.026 0.000 0.853 222 N CB -0.231 38.266 38.487 0.018 0.000 1.008 222 N HN 0.096 nan 8.380 nan 0.000 0.424 223 K N 0.730 121.171 120.400 0.068 0.000 2.009 223 K HA 0.002 4.321 4.320 -0.001 0.000 0.210 223 K C 1.944 178.587 176.600 0.071 0.000 1.049 223 K CA 1.042 57.367 56.287 0.063 0.000 0.929 223 K CB -0.180 32.352 32.500 0.054 0.000 0.714 223 K HN 0.093 nan 8.250 nan 0.000 0.440 224 I N 0.629 121.253 120.570 0.090 0.000 2.286 224 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 224 I C 2.697 178.861 176.117 0.079 0.000 1.115 224 I CA 0.953 62.293 61.300 0.067 0.000 1.392 224 I CB -0.289 37.748 38.000 0.062 0.000 1.065 224 I HN 0.267 nan 8.210 nan 0.000 0.418 225 R N 0.555 121.159 120.500 0.173 0.000 2.083 225 R HA -0.223 4.116 4.340 -0.001 0.000 0.237 225 R C 2.464 178.846 176.300 0.136 0.000 1.137 225 R CA 2.124 58.367 56.100 0.237 0.000 0.951 225 R CB -0.338 30.116 30.300 0.257 0.000 0.851 225 R HN 0.235 nan 8.270 nan 0.000 0.434 226 S N -0.696 115.064 115.700 0.101 0.000 2.368 226 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 226 S C 1.713 176.354 174.600 0.069 0.000 1.030 226 S CA 1.882 60.131 58.200 0.082 0.000 0.999 226 S CB -0.222 63.017 63.200 0.065 0.000 0.844 226 S HN 0.523 nan 8.310 nan 0.000 0.459 227 T N 2.635 117.219 114.554 0.051 0.000 2.821 227 T HA 0.088 4.438 4.350 -0.001 0.000 0.267 227 T C 1.727 176.442 174.700 0.025 0.000 1.046 227 T CA 1.207 63.327 62.100 0.033 0.000 1.139 227 T CB -0.329 68.550 68.868 0.019 0.000 0.871 227 T HN 0.306 nan 8.240 nan 0.000 0.454 228 L N 1.450 122.671 121.223 -0.004 0.000 2.017 228 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 228 L C 2.717 179.566 176.870 -0.035 0.000 1.073 228 L CA 1.279 56.077 54.840 -0.070 0.000 0.745 228 L CB -0.672 41.233 42.059 -0.256 0.000 0.894 228 L HN 0.386 nan 8.230 nan 0.000 0.432 229 N N 0.143 118.886 118.700 0.072 0.000 2.104 229 N HA -0.243 4.497 4.740 -0.001 0.000 0.190 229 N C 1.717 177.340 175.510 0.188 0.000 1.024 229 N CA 1.652 54.843 53.050 0.235 0.000 0.853 229 N CB 0.095 38.720 38.487 0.230 0.000 1.008 229 N HN 0.450 nan 8.380 nan 0.000 0.424 230 E N 0.061 120.324 120.200 0.106 0.000 2.047 230 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 230 E C 2.111 178.735 176.600 0.041 0.000 0.987 230 E CA 0.797 57.244 56.400 0.078 0.000 0.799 230 E CB 0.113 29.845 29.700 0.053 0.000 0.752 230 E HN 0.387 nan 8.360 nan 0.000 0.449 231 I N 0.116 120.698 120.570 0.020 0.000 2.193 231 I HA -0.212 3.958 4.170 -0.001 0.000 0.240 231 I C 2.128 178.178 176.117 -0.112 0.000 1.084 231 I CA 1.484 62.766 61.300 -0.031 0.000 1.365 231 I CB -1.106 36.882 38.000 -0.020 0.000 1.064 231 I HN 0.124 nan 8.210 nan 0.000 0.410 232 Y N 0.411 120.473 120.300 -0.398 0.000 2.163 232 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 232 Y C 2.385 177.941 175.900 -0.573 0.000 1.136 232 Y CA 1.786 59.486 58.100 -0.666 0.000 1.147 232 Y CB -0.664 37.039 38.460 -1.262 0.000 0.987 232 Y HN 0.028 nan 8.280 nan 0.000 0.509 233 F N -2.479 117.568 119.950 0.161 0.000 2.731 233 F HA 0.276 4.803 4.527 -0.001 0.000 0.298 233 F C 2.080 177.913 175.800 0.056 0.000 1.106 233 F CA 0.332 58.389 58.000 0.095 0.000 1.329 233 F CB -0.156 38.898 39.000 0.089 0.000 1.100 233 F HN -0.051 nan 8.300 nan 0.000 0.592 234 G N 0.133 109.023 108.800 0.149 0.000 2.688 234 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.214 234 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.214 234 G C 1.406 176.329 174.900 0.038 0.000 1.211 234 G CA 0.169 45.323 45.100 0.091 0.000 0.853 234 G HN -0.023 nan 8.290 nan 0.000 0.591 235 K N 0.638 121.040 120.400 0.003 0.000 1.985 235 K HA -0.084 4.236 4.320 -0.001 0.000 0.210 235 K C 2.828 179.402 176.600 -0.042 0.000 1.047 235 K CA 2.276 58.548 56.287 -0.023 0.000 0.932 235 K CB -0.892 31.583 32.500 -0.042 0.000 0.716 235 K HN 0.390 nan 8.250 nan 0.000 0.439 236 T N -1.396 113.109 114.554 -0.082 0.000 2.833 236 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 236 T C 1.933 176.611 174.700 -0.037 0.000 1.054 236 T CA 1.473 63.517 62.100 -0.092 0.000 1.135 236 T CB -0.231 68.535 68.868 -0.170 0.000 0.869 236 T HN 0.084 nan 8.240 nan 0.000 0.466 237 K N 1.549 121.950 120.400 0.001 0.000 2.057 237 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 237 K C 1.889 178.502 176.600 0.022 0.000 1.050 237 K CA 1.651 57.958 56.287 0.034 0.000 0.935 237 K CB -0.707 31.840 32.500 0.079 0.000 0.715 237 K HN 0.309 nan 8.250 nan 0.000 0.439 238 D N 0.234 120.645 120.400 0.017 0.000 2.149 238 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 238 D C 1.891 178.192 176.300 0.001 0.000 0.990 238 D CA 1.251 55.258 54.000 0.011 0.000 0.839 238 D CB -0.116 40.689 40.800 0.009 0.000 0.948 238 D HN 0.292 nan 8.370 nan 0.000 0.460 239 I N 0.253 120.817 120.570 -0.009 0.000 2.202 239 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 239 I C 2.432 178.544 176.117 -0.009 0.000 1.091 239 I CA 0.558 61.849 61.300 -0.015 0.000 1.368 239 I CB -0.214 37.769 38.000 -0.029 0.000 1.058 239 I HN -0.115 nan 8.210 nan 0.000 0.410 240 V N 1.398 121.308 119.914 -0.006 0.000 2.287 240 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 240 V C 2.097 178.194 176.094 0.006 0.000 1.053 240 V CA 2.116 64.417 62.300 0.001 0.000 1.027 240 V CB -0.890 30.937 31.823 0.008 0.000 0.646 240 V HN 0.467 nan 8.190 nan 0.000 0.447 241 N N 0.760 119.466 118.700 0.010 0.000 2.364 241 N HA -0.098 4.642 4.740 -0.001 0.000 0.183 241 N C 1.613 177.127 175.510 0.007 0.000 1.022 241 N CA 1.454 54.510 53.050 0.011 0.000 0.883 241 N CB -0.425 38.071 38.487 0.015 0.000 0.965 241 N HN 0.559 nan 8.380 nan 0.000 0.438 242 G N -0.587 108.215 108.800 0.004 0.000 3.088 242 G HA2 0.122 4.081 3.960 -0.001 0.000 0.217 242 G HA3 0.122 4.081 3.960 -0.001 0.000 0.217 242 G C 1.449 176.349 174.900 0.000 0.000 1.159 242 G CA -0.267 44.834 45.100 0.002 0.000 0.760 242 G HN 0.159 nan 8.290 nan 0.000 0.550 243 L N -0.352 120.871 121.223 0.000 0.000 2.017 243 L HA 0.076 4.416 4.340 -0.001 0.000 0.208 243 L C 2.023 178.893 176.870 0.001 0.000 1.073 243 L CA 1.075 55.915 54.840 -0.001 0.000 0.745 243 L CB -0.188 41.871 42.059 -0.001 0.000 0.894 243 L HN 0.120 nan 8.230 nan 0.000 0.432 244 R N 0.000 120.501 120.500 0.002 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 244 R CA 0.000 56.102 56.100 0.004 0.000 0.921 244 R CB 0.000 30.303 30.300 0.005 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535