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_H 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 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 D N 1.548 121.948 120.400 0.000 0.000 2.178 3 D HA -0.111 4.529 4.640 0.000 0.000 0.202 3 D C 1.819 178.120 176.300 0.002 0.000 0.974 3 D CA 1.239 55.240 54.000 0.002 0.000 0.841 3 D CB 0.206 41.009 40.800 0.004 0.000 0.953 3 D HN 0.667 nan 8.370 nan 0.000 0.478 4 Q N 0.229 120.030 119.800 0.001 0.000 2.083 4 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 4 Q C 2.049 178.049 176.000 -0.001 0.000 0.969 4 Q CA 1.010 56.813 55.803 0.000 0.000 0.838 4 Q CB 0.164 28.902 28.738 -0.000 0.000 0.900 4 Q HN 0.259 nan 8.270 nan 0.000 0.436 5 Q N -0.138 119.661 119.800 -0.002 0.000 2.119 5 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 5 Q C 2.116 178.114 176.000 -0.003 0.000 0.972 5 Q CA 1.042 56.843 55.803 -0.003 0.000 0.847 5 Q CB -0.040 28.696 28.738 -0.005 0.000 0.903 5 Q HN 0.332 nan 8.270 nan 0.000 0.433 6 L N 1.390 122.612 121.223 -0.002 0.000 2.083 6 L HA -0.197 4.143 4.340 0.000 0.000 0.209 6 L C 1.761 178.632 176.870 0.001 0.000 1.083 6 L CA 1.959 56.798 54.840 -0.001 0.000 0.752 6 L CB -0.563 41.496 42.059 -0.000 0.000 0.899 6 L HN 0.130 nan 8.230 nan 0.000 0.433 7 D N -1.282 119.119 120.400 0.002 0.000 2.117 7 D HA -0.184 4.456 4.640 0.000 0.000 0.197 7 D C 2.183 178.484 176.300 0.001 0.000 0.987 7 D CA 1.514 55.516 54.000 0.003 0.000 0.829 7 D CB -0.156 40.645 40.800 0.003 0.000 0.961 7 D HN 0.480 nan 8.370 nan 0.000 0.460 8 C N 0.263 119.563 119.300 0.000 0.000 2.457 8 C HA 0.190 4.650 4.460 0.000 0.000 0.278 8 C C 2.847 177.837 174.990 -0.001 0.000 1.309 8 C CA 0.573 59.590 59.018 -0.001 0.000 1.735 8 C CB -1.054 26.685 27.740 -0.002 0.000 1.992 8 C HN 0.413 nan 8.230 nan 0.000 0.493 9 A N 0.930 123.750 122.820 -0.001 0.000 1.877 9 A HA -0.120 4.200 4.320 0.000 0.000 0.216 9 A C 2.099 179.684 177.584 0.001 0.000 1.186 9 A CA 1.551 53.587 52.037 -0.001 0.000 0.620 9 A CB -0.658 18.340 19.000 -0.003 0.000 0.822 9 A HN 0.599 nan 8.150 nan 0.000 0.443 10 L N -0.766 120.458 121.223 0.002 0.000 2.046 10 L HA -0.215 4.125 4.340 0.000 0.000 0.208 10 L C 2.403 179.275 176.870 0.003 0.000 1.077 10 L CA 1.916 56.759 54.840 0.005 0.000 0.747 10 L CB -0.741 41.322 42.059 0.007 0.000 0.896 10 L HN 0.512 nan 8.230 nan 0.000 0.432 11 D N 0.112 120.513 120.400 0.001 0.000 2.123 11 D HA -0.237 4.403 4.640 0.000 0.000 0.196 11 D C 2.121 178.420 176.300 -0.001 0.000 0.992 11 D CA 0.901 54.900 54.000 -0.001 0.000 0.833 11 D CB 0.106 40.905 40.800 -0.002 0.000 0.954 11 D HN 0.065 nan 8.370 nan 0.000 0.455 12 L N 0.111 121.334 121.223 -0.000 0.000 2.083 12 L HA -0.064 4.276 4.340 0.000 0.000 0.209 12 L C 1.917 178.789 176.870 0.004 0.000 1.083 12 L CA 1.434 56.275 54.840 0.001 0.000 0.752 12 L CB -0.459 41.601 42.059 0.001 0.000 0.899 12 L HN 0.207 nan 8.230 nan 0.000 0.433 13 M N -1.208 118.395 119.600 0.006 0.000 2.549 13 M HA -0.057 4.423 4.480 0.000 0.000 0.260 13 M C 1.819 178.125 176.300 0.010 0.000 1.076 13 M CA 0.920 56.227 55.300 0.012 0.000 1.090 13 M CB -0.937 31.672 32.600 0.016 0.000 1.418 13 M HN 0.200 nan 8.290 nan 0.000 0.486 14 R N -0.101 120.400 120.500 0.001 0.000 2.275 14 R HA 0.066 4.406 4.340 0.000 0.000 0.199 14 R C 1.646 177.939 176.300 -0.012 0.000 0.989 14 R CA 0.539 56.634 56.100 -0.008 0.000 1.016 14 R CB 0.165 30.458 30.300 -0.011 0.000 0.918 14 R HN 0.480 nan 8.270 nan 0.000 0.473 15 R N -0.897 119.599 120.500 -0.006 0.000 2.350 15 R HA 0.280 4.620 4.340 0.000 0.000 0.199 15 R C 0.493 176.792 176.300 -0.003 0.000 0.876 15 R CA -0.218 55.877 56.100 -0.009 0.000 1.062 15 R CB 0.269 30.564 30.300 -0.008 0.000 1.263 15 R HN -0.027 nan 8.270 nan 0.000 0.641 16 L N 3.801 125.026 121.223 0.004 0.000 2.483 16 L HA 0.146 4.486 4.340 0.000 0.000 0.276 16 L C -2.080 174.802 176.870 0.020 0.000 1.213 16 L CA -1.763 53.083 54.840 0.011 0.000 0.843 16 L CB -0.010 42.056 42.059 0.013 0.000 1.107 16 L HN -0.223 nan 8.230 nan 0.000 0.487 17 P HA 0.005 nan 4.420 nan 0.000 0.263 17 P C -1.958 175.389 177.300 0.079 0.000 1.195 17 P CA -0.890 62.234 63.100 0.040 0.000 0.762 17 P CB 0.130 31.852 31.700 0.035 0.000 0.799 18 P HA -0.136 nan 4.420 nan 0.000 0.226 18 P C 1.048 178.545 177.300 0.329 0.000 1.153 18 P CA 1.168 64.415 63.100 0.245 0.000 0.777 18 P CB 0.219 32.057 31.700 0.230 0.000 0.794 19 Q N -0.129 119.807 119.800 0.227 0.000 2.234 19 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 19 Q C 1.294 177.305 176.000 0.019 0.000 0.980 19 Q CA 1.425 57.306 55.803 0.131 0.000 0.869 19 Q CB -0.662 28.134 28.738 0.097 0.000 0.912 19 Q HN 0.298 nan 8.270 nan 0.000 0.436 20 Q N -0.835 118.985 119.800 0.034 0.000 2.206 20 Q HA 0.276 4.616 4.340 0.000 0.000 0.265 20 Q C 0.847 176.849 176.000 0.003 0.000 0.866 20 Q CA -0.100 55.702 55.803 -0.002 0.000 1.073 20 Q CB 0.150 28.890 28.738 0.004 0.000 1.165 20 Q HN 0.351 nan 8.270 nan 0.000 0.465 21 I N 0.120 120.702 120.570 0.020 0.000 2.194 21 I HA -0.410 3.760 4.170 0.000 0.000 0.246 21 I C 1.405 177.526 176.117 0.007 0.000 1.093 21 I CA 1.673 63.002 61.300 0.049 0.000 1.355 21 I CB 0.433 38.514 38.000 0.135 0.000 1.046 21 I HN 0.389 nan 8.210 nan 0.000 0.413 22 E N 0.125 120.304 120.200 -0.036 0.000 2.047 22 E HA -0.282 4.068 4.350 0.000 0.000 0.191 22 E C 2.087 178.673 176.600 -0.023 0.000 0.987 22 E CA 1.144 57.523 56.400 -0.035 0.000 0.799 22 E CB -0.094 29.568 29.700 -0.063 0.000 0.752 22 E HN 0.214 nan 8.360 nan 0.000 0.449 23 K N 1.203 121.588 120.400 -0.025 0.000 2.097 23 K HA -0.110 4.210 4.320 0.000 0.000 0.205 23 K C 1.657 178.252 176.600 -0.009 0.000 1.050 23 K CA 1.150 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 -0.007 nan 8.250 nan 0.000 0.442 24 N N 0.781 119.480 118.700 -0.002 0.000 2.036 24 N HA -0.202 4.538 4.740 0.000 0.000 0.195 24 N C 1.580 177.090 175.510 0.001 0.000 1.037 24 N CA 1.471 54.523 53.050 0.004 0.000 0.855 24 N CB -0.573 37.922 38.487 0.014 0.000 1.033 24 N HN 0.165 nan 8.380 nan 0.000 0.423 25 L N 1.386 122.610 121.223 0.001 0.000 1.989 25 L HA -0.158 4.182 4.340 0.000 0.000 0.211 25 L C 2.345 179.210 176.870 -0.008 0.000 1.071 25 L CA 2.026 56.865 54.840 -0.002 0.000 0.749 25 L CB -1.242 40.816 42.059 -0.002 0.000 0.890 25 L HN 0.308 nan 8.230 nan 0.000 0.431 26 S N -1.739 113.955 115.700 -0.010 0.000 2.402 26 S HA -0.167 4.303 4.470 0.000 0.000 0.229 26 S C 1.737 176.330 174.600 -0.011 0.000 1.021 26 S CA 0.993 59.186 58.200 -0.012 0.000 0.974 26 S CB -0.796 62.396 63.200 -0.013 0.000 0.800 26 S HN 0.507 nan 8.310 nan 0.000 0.484 27 D N 1.529 121.923 120.400 -0.009 0.000 2.104 27 D HA -0.030 4.610 4.640 0.000 0.000 0.194 27 D C 1.868 178.163 176.300 -0.008 0.000 0.994 27 D CA 0.761 54.756 54.000 -0.008 0.000 0.830 27 D CB -0.521 40.275 40.800 -0.006 0.000 0.959 27 D HN 0.282 nan 8.370 nan 0.000 0.452 28 L N 1.046 122.265 121.223 -0.007 0.000 2.046 28 L HA -0.136 4.204 4.340 0.000 0.000 0.208 28 L C 2.086 178.949 176.870 -0.010 0.000 1.077 28 L CA 1.210 56.046 54.840 -0.007 0.000 0.747 28 L CB -0.637 41.418 42.059 -0.006 0.000 0.896 28 L HN 0.014 nan 8.230 nan 0.000 0.432 29 I N -0.382 120.180 120.570 -0.013 0.000 2.208 29 I HA -0.271 3.899 4.170 0.000 0.000 0.245 29 I C 2.110 178.218 176.117 -0.015 0.000 1.097 29 I CA 1.244 62.535 61.300 -0.016 0.000 1.363 29 I CB -1.452 36.536 38.000 -0.020 0.000 1.051 29 I HN 0.281 nan 8.210 nan 0.000 0.413 30 D N 0.620 121.012 120.400 -0.013 0.000 2.144 30 D HA -0.135 4.505 4.640 0.000 0.000 0.200 30 D C 2.190 178.483 176.300 -0.011 0.000 0.978 30 D CA 0.755 54.747 54.000 -0.012 0.000 0.833 30 D CB -0.207 40.586 40.800 -0.011 0.000 0.961 30 D HN 0.192 nan 8.370 nan 0.000 0.470 31 L N 0.116 121.333 121.223 -0.010 0.000 2.093 31 L HA -0.044 4.296 4.340 0.000 0.000 0.208 31 L C 0.668 177.533 176.870 -0.009 0.000 1.085 31 L CA 1.248 56.083 54.840 -0.009 0.000 0.755 31 L CB 0.306 42.360 42.059 -0.007 0.000 0.904 31 L HN -0.202 nan 8.230 nan 0.000 0.435 32 V N 0.448 120.356 119.914 -0.011 0.000 2.384 32 V HA 0.249 4.369 4.120 0.000 0.000 0.257 32 V C -1.667 174.418 176.094 -0.014 0.000 0.969 32 V CA -0.760 61.533 62.300 -0.012 0.000 0.910 32 V CB 0.653 32.470 31.823 -0.010 0.000 1.150 32 V HN 0.084 nan 8.190 nan 0.000 0.481 33 P HA -0.193 nan 4.420 nan 0.000 0.217 33 P C 1.868 179.156 177.300 -0.021 0.000 1.148 33 P CA 1.940 65.029 63.100 -0.018 0.000 0.834 33 P CB 0.197 31.886 31.700 -0.017 0.000 0.783 34 S N -1.490 114.199 115.700 -0.018 0.000 2.474 34 S HA -0.050 4.420 4.470 0.000 0.000 0.235 34 S C 1.562 176.149 174.600 -0.021 0.000 0.997 34 S CA 0.764 58.953 58.200 -0.019 0.000 0.949 34 S CB -1.240 61.951 63.200 -0.016 0.000 0.766 34 S HN 0.133 nan 8.310 nan 0.000 0.517 35 L N 0.856 122.067 121.223 -0.020 0.000 2.653 35 L HA 0.229 4.569 4.340 0.000 0.000 0.231 35 L C 2.317 179.170 176.870 -0.028 0.000 1.153 35 L CA -0.248 54.579 54.840 -0.021 0.000 0.933 35 L CB -0.354 41.695 42.059 -0.017 0.000 1.175 35 L HN 0.506 nan 8.230 nan 0.000 0.473 36 C N 0.568 119.849 119.300 -0.032 0.000 2.376 36 C HA -0.256 4.204 4.460 0.000 0.000 0.275 36 C C 2.683 177.642 174.990 -0.051 0.000 1.200 36 C CA 2.028 61.022 59.018 -0.039 0.000 1.756 36 C CB -0.233 27.483 27.740 -0.040 0.000 2.050 36 C HN 0.704 nan 8.230 nan 0.000 0.460 37 E N -0.223 119.944 120.200 -0.055 0.000 2.077 37 E HA -0.218 4.132 4.350 0.000 0.000 0.193 37 E C 1.720 178.277 176.600 -0.071 0.000 0.989 37 E CA 1.734 58.092 56.400 -0.071 0.000 0.800 37 E CB -0.212 29.447 29.700 -0.068 0.000 0.746 37 E HN 0.625 nan 8.360 nan 0.000 0.452 38 D N 0.447 120.817 120.400 -0.050 0.000 2.097 38 D HA -0.157 4.483 4.640 0.000 0.000 0.195 38 D C 2.140 178.415 176.300 -0.041 0.000 0.989 38 D CA 0.887 54.864 54.000 -0.039 0.000 0.827 38 D CB -0.232 40.554 40.800 -0.023 0.000 0.966 38 D HN 0.232 nan 8.370 nan 0.000 0.456 39 L N 0.275 121.476 121.223 -0.038 0.000 2.017 39 L HA -0.132 4.208 4.340 0.000 0.000 0.208 39 L C 2.594 179.434 176.870 -0.050 0.000 1.073 39 L CA 0.623 55.443 54.840 -0.033 0.000 0.745 39 L CB -0.381 41.662 42.059 -0.026 0.000 0.894 39 L HN 0.040 nan 8.230 nan 0.000 0.432 40 L N -0.357 120.825 121.223 -0.068 0.000 2.187 40 L HA -0.217 4.123 4.340 0.000 0.000 0.213 40 L C 2.675 179.455 176.870 -0.150 0.000 1.100 40 L CA 1.619 56.402 54.840 -0.095 0.000 0.765 40 L CB -0.507 41.488 42.059 -0.106 0.000 0.904 40 L HN 0.447 nan 8.230 nan 0.000 0.437 41 S N -2.286 113.321 115.700 -0.156 0.000 2.492 41 S HA -0.022 4.448 4.470 0.000 0.000 0.218 41 S C 1.794 176.324 174.600 -0.117 0.000 1.016 41 S CA 0.386 58.446 58.200 -0.233 0.000 0.916 41 S CB 0.158 63.230 63.200 -0.213 0.000 0.791 41 S HN 0.429 nan 8.310 nan 0.000 0.513 42 S N 0.303 115.976 115.700 -0.046 0.000 2.512 42 S HA 0.348 4.818 4.470 0.000 0.000 0.216 42 S C 0.235 174.845 174.600 0.017 0.000 1.006 42 S CA -0.303 57.904 58.200 0.011 0.000 0.915 42 S CB -0.020 63.191 63.200 0.018 0.000 0.824 42 S HN 0.246 nan 8.310 nan 0.000 0.497 43 V N 4.128 124.041 119.914 -0.002 0.000 2.353 43 V HA 0.301 4.421 4.120 0.000 0.000 0.264 43 V C -0.450 175.658 176.094 0.023 0.000 1.049 43 V CA -0.810 61.497 62.300 0.012 0.000 0.896 43 V CB 0.550 32.376 31.823 0.005 0.000 1.025 43 V HN 0.304 nan 8.190 nan 0.000 0.475 44 D N 4.203 124.632 120.400 0.048 0.000 2.399 44 D HA 0.269 4.909 4.640 0.000 0.000 0.241 44 D C 0.062 176.408 176.300 0.076 0.000 1.133 44 D CA 0.266 54.308 54.000 0.069 0.000 0.890 44 D CB 0.907 41.752 40.800 0.074 0.000 1.201 44 D HN 0.449 nan 8.370 nan 0.000 0.432 45 Q N 0.900 120.749 119.800 0.082 0.000 2.421 45 Q HA 0.392 4.732 4.340 0.000 0.000 0.280 45 Q C -2.489 173.568 176.000 0.095 0.000 1.085 45 Q CA -1.806 54.042 55.803 0.076 0.000 0.807 45 Q CB 1.813 30.571 28.738 0.033 0.000 1.405 45 Q HN 0.097 nan 8.270 nan 0.000 0.419 46 P HA 0.029 nan 4.420 nan 0.000 0.265 46 P C -0.448 176.872 177.300 0.033 0.000 1.187 46 P CA 0.208 63.354 63.100 0.076 0.000 0.766 46 P CB 0.404 32.045 31.700 -0.098 0.000 0.820 47 L N 2.842 124.099 121.223 0.058 0.000 2.380 47 L HA 0.249 4.589 4.340 0.000 0.000 0.273 47 L C 0.993 177.848 176.870 -0.025 0.000 1.138 47 L CA -0.072 54.786 54.840 0.030 0.000 0.832 47 L CB 0.158 42.258 42.059 0.067 0.000 1.124 47 L HN 0.254 nan 8.230 nan 0.000 0.454 48 K N 3.416 123.768 120.400 -0.081 0.000 2.123 48 K HA 0.580 4.900 4.320 0.000 0.000 0.259 48 K C -0.788 175.718 176.600 -0.156 0.000 0.960 48 K CA -0.646 55.564 56.287 -0.128 0.000 0.872 48 K CB 2.063 34.453 32.500 -0.184 0.000 1.079 48 K HN 0.414 nan 8.250 nan 0.000 0.440 49 I N 2.268 122.755 120.570 -0.139 0.000 2.331 49 I HA 0.284 4.454 4.170 0.000 0.000 0.292 49 I C -0.020 175.952 176.117 -0.243 0.000 0.998 49 I CA -0.290 60.915 61.300 -0.158 0.000 1.267 49 I CB 1.528 39.483 38.000 -0.075 0.000 1.386 49 I HN 0.640 nan 8.210 nan 0.000 0.476 50 A N 5.861 128.424 122.820 -0.429 0.000 2.386 50 A HA 0.876 5.196 4.320 0.000 0.000 0.308 50 A C -0.660 176.751 177.584 -0.288 0.000 1.128 50 A CA -0.718 51.048 52.037 -0.451 0.000 0.789 50 A CB 1.560 20.125 19.000 -0.726 0.000 1.325 50 A HN 0.689 nan 8.150 nan 0.000 0.437 51 R N 0.920 121.404 120.500 -0.027 0.000 2.343 51 R HA 0.394 4.734 4.340 0.000 0.000 0.320 51 R C -1.298 175.214 176.300 0.354 0.000 0.956 51 R CA -0.302 55.891 56.100 0.155 0.000 0.836 51 R CB 1.039 31.390 30.300 0.085 0.000 1.151 51 R HN 0.601 nan 8.270 nan 0.000 0.450 52 D N 3.896 124.577 120.400 0.467 0.000 2.402 52 D HA 0.081 4.721 4.640 0.000 0.000 0.235 52 D C -0.044 176.363 176.300 0.178 0.000 1.226 52 D CA 0.114 54.316 54.000 0.337 0.000 0.918 52 D CB 0.812 41.790 40.800 0.296 0.000 1.043 52 D HN 0.655 nan 8.370 nan 0.000 0.506 53 K N 1.844 122.331 120.400 0.144 0.000 2.147 53 K HA -0.081 4.239 4.320 0.000 0.000 0.205 53 K C 1.848 178.488 176.600 0.066 0.000 1.049 53 K CA 0.743 57.085 56.287 0.091 0.000 0.936 53 K CB 0.313 32.862 32.500 0.081 0.000 0.722 53 K HN 0.272 nan 8.250 nan 0.000 0.446 54 V N 0.566 120.522 119.914 0.070 0.000 2.270 54 V HA -0.188 3.932 4.120 0.000 0.000 0.245 54 V C 2.017 178.135 176.094 0.040 0.000 1.043 54 V CA 1.547 63.878 62.300 0.052 0.000 1.014 54 V CB -0.148 31.707 31.823 0.053 0.000 0.645 54 V HN 0.068 nan 8.190 nan 0.000 0.447 55 V N -0.114 119.829 119.914 0.048 0.000 3.506 55 V HA 0.349 4.469 4.120 0.000 0.000 0.263 55 V C 1.550 177.626 176.094 -0.031 0.000 1.203 55 V CA 0.853 63.160 62.300 0.012 0.000 1.133 55 V CB -0.530 31.312 31.823 0.032 0.000 0.802 55 V HN 0.757 nan 8.190 nan 0.000 0.459 56 G N 1.363 110.162 108.800 -0.002 0.000 2.324 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 56 G C -0.129 174.730 174.900 -0.069 0.000 1.079 56 G CA 0.416 45.506 45.100 -0.018 0.000 1.026 56 G HN 0.510 nan 8.290 nan 0.000 0.506 57 K N -0.346 120.021 120.400 -0.056 0.000 2.502 57 K HA 0.367 4.687 4.320 0.000 0.000 0.257 57 K C -0.977 175.697 176.600 0.124 0.000 0.938 57 K CA -1.126 55.075 56.287 -0.143 0.000 0.819 57 K CB 1.641 33.746 32.500 -0.657 0.000 1.333 57 K HN 0.088 nan 8.250 nan 0.000 0.434 58 D N 1.416 121.906 120.400 0.149 0.000 2.329 58 D HA 0.267 4.907 4.640 0.000 0.000 0.246 58 D C -0.598 176.043 176.300 0.568 0.000 1.111 58 D CA 0.485 54.644 54.000 0.265 0.000 0.941 58 D CB 0.654 41.532 40.800 0.130 0.000 1.169 58 D HN 0.336 nan 8.370 nan 0.000 0.441 59 Y N -1.840 118.635 120.300 0.291 0.000 2.638 59 Y HA 0.579 5.129 4.550 0.000 0.000 0.335 59 Y C -1.810 174.187 175.900 0.161 0.000 1.155 59 Y CA -1.288 56.983 58.100 0.284 0.000 1.046 59 Y CB 0.729 39.341 38.460 0.255 0.000 1.303 59 Y HN 0.157 nan 8.280 nan 0.000 0.460 60 L N 3.236 124.592 121.223 0.221 0.000 2.317 60 L HA 0.568 4.908 4.340 0.000 0.000 0.281 60 L C -0.744 176.190 176.870 0.105 0.000 1.024 60 L CA -0.936 53.956 54.840 0.087 0.000 0.810 60 L CB 1.671 43.814 42.059 0.139 0.000 1.240 60 L HN 0.583 nan 8.230 nan 0.000 0.427 61 L N 3.265 124.414 121.223 -0.123 0.000 2.295 61 L HA 0.656 4.996 4.340 0.000 0.000 0.285 61 L C -0.138 176.681 176.870 -0.085 0.000 1.035 61 L CA -0.521 54.157 54.840 -0.270 0.000 0.806 61 L CB 1.428 43.025 42.059 -0.771 0.000 1.214 61 L HN 0.819 nan 8.230 nan 0.000 0.426 62 C N -0.606 118.736 119.300 0.070 0.000 3.293 62 C HA 0.344 4.804 4.460 0.000 0.000 0.362 62 C C 1.157 176.251 174.990 0.172 0.000 1.539 62 C CA -0.678 58.418 59.018 0.130 0.000 1.201 62 C CB 1.459 29.311 27.740 0.186 0.000 1.770 62 C HN 0.875 nan 8.230 nan 0.000 0.440 63 D N -0.935 119.472 120.400 0.012 0.000 2.218 63 D HA -0.070 4.570 4.640 0.000 0.000 0.204 63 D C 1.360 177.515 176.300 -0.243 0.000 0.976 63 D CA 1.671 55.580 54.000 -0.152 0.000 0.853 63 D CB -0.200 40.407 40.800 -0.320 0.000 0.939 63 D HN 0.679 nan 8.370 nan 0.000 0.481 64 Y N 0.085 120.336 120.300 -0.082 0.000 2.439 64 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 64 Y C 1.562 177.307 175.900 -0.258 0.000 1.130 64 Y CA 0.929 58.905 58.100 -0.206 0.000 1.254 64 Y CB -0.186 38.211 38.460 -0.105 0.000 1.000 64 Y HN 0.132 nan 8.280 nan 0.000 0.554 65 N N 0.212 118.813 118.700 -0.165 0.000 2.273 65 N HA 0.042 4.782 4.740 0.000 0.000 0.231 65 N C -0.133 175.310 175.510 -0.111 0.000 1.134 65 N CA -0.106 52.721 53.050 -0.372 0.000 0.856 65 N CB 0.058 37.858 38.487 -1.144 0.000 1.068 65 N HN 0.204 nan 8.380 nan 0.000 0.510 66 R N 0.331 120.749 120.500 -0.136 0.000 2.474 66 R HA 0.300 4.640 4.340 0.000 0.000 0.295 66 R C -1.580 174.599 176.300 -0.202 0.000 0.980 66 R CA -0.377 55.506 56.100 -0.362 0.000 0.934 66 R CB 0.889 30.880 30.300 -0.516 0.000 1.101 66 R HN -0.040 nan 8.270 nan 0.000 0.469 67 D N 2.426 122.689 120.400 -0.228 0.000 2.736 67 D HA 0.327 4.967 4.640 0.000 0.000 0.243 67 D C 0.428 176.541 176.300 -0.312 0.000 1.304 67 D CA 0.864 54.700 54.000 -0.274 0.000 0.934 67 D CB 1.564 42.117 40.800 -0.412 0.000 1.382 67 D HN 0.775 nan 8.370 nan 0.000 0.571 68 G N 4.533 113.185 108.800 -0.247 0.000 2.596 68 G HA2 -0.303 3.657 3.960 0.000 0.000 0.304 68 G HA3 -0.303 3.657 3.960 0.000 0.000 0.304 68 G C 0.463 175.235 174.900 -0.213 0.000 1.189 68 G CA 0.554 45.533 45.100 -0.202 0.000 0.986 68 G HN 0.591 nan 8.290 nan 0.000 0.548 69 D N 1.281 121.577 120.400 -0.173 0.000 2.402 69 D HA 0.353 4.993 4.640 0.000 0.000 0.216 69 D C 0.564 176.790 176.300 -0.124 0.000 1.128 69 D CA 0.641 54.560 54.000 -0.135 0.000 0.833 69 D CB 0.564 41.331 40.800 -0.054 0.000 0.971 69 D HN 0.267 nan 8.370 nan 0.000 0.503 70 S N -0.089 115.504 115.700 -0.179 0.000 2.681 70 S HA 0.555 5.025 4.470 0.000 0.000 0.299 70 S C -0.668 173.882 174.600 -0.083 0.000 1.113 70 S CA -0.535 57.660 58.200 -0.009 0.000 1.013 70 S CB 1.380 64.620 63.200 0.066 0.000 1.076 70 S HN 0.041 nan 8.310 nan 0.000 0.534 71 Y N 0.336 120.804 120.300 0.280 0.000 2.462 71 Y HA 0.511 5.061 4.550 0.000 0.000 0.346 71 Y C 0.256 176.148 175.900 -0.013 0.000 0.976 71 Y CA -0.898 57.314 58.100 0.186 0.000 1.044 71 Y CB 1.360 39.910 38.460 0.149 0.000 1.230 71 Y HN 0.495 nan 8.280 nan 0.000 0.455 72 R N 1.582 121.913 120.500 -0.281 0.000 2.254 72 R HA 0.407 4.747 4.340 0.000 0.000 0.318 72 R C -0.173 175.911 176.300 -0.360 0.000 1.031 72 R CA -0.260 55.432 56.100 -0.680 0.000 0.905 72 R CB 0.872 30.559 30.300 -1.021 0.000 1.050 72 R HN 0.716 nan 8.270 nan 0.000 0.456 73 S N 4.884 120.272 115.700 -0.519 0.000 2.548 73 S HA 0.216 4.686 4.470 0.000 0.000 0.277 73 S C -1.487 172.871 174.600 -0.404 0.000 1.315 73 S CA -1.500 56.210 58.200 -0.816 0.000 1.050 73 S CB 1.126 63.845 63.200 -0.800 0.000 0.918 73 S HN 0.618 nan 8.310 nan 0.000 0.497 74 P HA 0.078 nan 4.420 nan 0.000 0.236 74 P C 0.402 177.371 177.300 -0.552 0.000 1.177 74 P CA 0.586 63.352 63.100 -0.556 0.000 0.773 74 P CB -0.014 31.085 31.700 -1.000 0.000 0.878 75 W N 1.262 122.499 121.300 -0.104 0.000 2.539 75 W HA 0.011 4.671 4.660 0.000 0.000 0.299 75 W C 2.578 179.057 176.519 -0.067 0.000 1.165 75 W CA 1.027 58.331 57.345 -0.068 0.000 1.400 75 W CB -1.028 28.403 29.460 -0.049 0.000 1.123 75 W HN -0.049 nan 8.180 nan 0.000 0.533 76 S N -0.197 115.558 115.700 0.092 0.000 2.535 76 S HA 0.068 4.538 4.470 0.000 0.000 0.214 76 S C 0.883 175.472 174.600 -0.019 0.000 0.980 76 S CA 0.455 58.679 58.200 0.039 0.000 0.907 76 S CB -0.476 62.742 63.200 0.029 0.000 0.790 76 S HN 0.319 nan 8.310 nan 0.000 0.510 77 N N 1.373 120.027 118.700 -0.077 0.000 2.714 77 N HA -0.155 4.585 4.740 0.000 0.000 0.250 77 N C -0.996 174.454 175.510 -0.100 0.000 1.117 77 N CA 0.881 53.874 53.050 -0.095 0.000 0.719 77 N CB -1.232 37.231 38.487 -0.040 0.000 1.081 77 N HN 0.595 nan 8.380 nan 0.000 0.557 78 K N 0.200 120.528 120.400 -0.119 0.000 2.267 78 K HA 0.288 4.608 4.320 0.000 0.000 0.246 78 K C -0.508 176.022 176.600 -0.117 0.000 0.954 78 K CA -0.589 55.663 56.287 -0.058 0.000 0.824 78 K CB 1.055 33.561 32.500 0.009 0.000 1.167 78 K HN 0.044 nan 8.250 nan 0.000 0.431 79 Y N 0.571 120.874 120.300 0.004 0.000 2.304 79 Y HA 0.109 4.659 4.550 0.000 0.000 0.327 79 Y C 0.285 176.219 175.900 0.056 0.000 1.209 79 Y CA 0.220 58.334 58.100 0.023 0.000 1.299 79 Y CB 0.994 39.453 38.460 -0.002 0.000 1.249 79 Y HN 0.502 nan 8.280 nan 0.000 0.519 80 D N 3.921 124.484 120.400 0.272 0.000 2.686 80 D HA 0.359 4.999 4.640 0.000 0.000 0.249 80 D C -2.966 173.481 176.300 0.245 0.000 1.260 80 D CA -2.398 51.739 54.000 0.228 0.000 0.910 80 D CB 1.757 42.696 40.800 0.232 0.000 1.323 80 D HN 0.061 nan 8.370 nan 0.000 0.561 81 P HA 0.210 nan 4.420 nan 0.000 0.269 81 P C -2.493 174.874 177.300 0.113 0.000 1.209 81 P CA -0.881 62.287 63.100 0.114 0.000 0.776 81 P CB 0.075 31.816 31.700 0.069 0.000 0.876 82 P HA 0.058 nan 4.420 nan 0.000 0.269 82 P C -0.799 176.524 177.300 0.039 0.000 1.211 82 P CA 0.591 63.745 63.100 0.090 0.000 0.781 82 P CB 0.303 32.040 31.700 0.062 0.000 0.877 83 L N 1.561 122.797 121.223 0.021 0.000 2.434 83 L HA 0.237 4.577 4.340 0.000 0.000 0.260 83 L C 0.881 177.722 176.870 -0.048 0.000 0.983 83 L CA -0.241 54.554 54.840 -0.076 0.000 0.820 83 L CB 1.750 43.650 42.059 -0.265 0.000 1.361 83 L HN 0.243 nan 8.230 nan 0.000 0.410 84 E N 0.239 120.402 120.200 -0.062 0.000 2.112 84 E HA -0.021 4.329 4.350 0.000 0.000 0.190 84 E C -0.158 176.418 176.600 -0.040 0.000 0.979 84 E CA 1.113 57.491 56.400 -0.037 0.000 0.814 84 E CB 0.024 29.702 29.700 -0.036 0.000 0.762 84 E HN 0.567 nan 8.360 nan 0.000 0.460 85 D N -0.533 119.821 120.400 -0.077 0.000 2.940 85 D HA 0.177 4.817 4.640 0.000 0.000 0.366 85 D C 0.313 176.540 176.300 -0.121 0.000 1.446 85 D CA -0.462 53.498 54.000 -0.068 0.000 0.780 85 D CB -0.395 40.371 40.800 -0.057 0.000 1.206 85 D HN 0.051 nan 8.370 nan 0.000 0.454 86 G N 0.275 108.960 108.800 -0.191 0.000 2.484 86 G HA2 0.389 4.349 3.960 0.000 0.000 0.235 86 G HA3 0.389 4.349 3.960 0.000 0.000 0.235 86 G C 0.379 175.242 174.900 -0.060 0.000 1.282 86 G CA -0.169 44.684 45.100 -0.413 0.000 0.857 86 G HN 0.520 nan 8.290 nan 0.000 0.571 87 A N 3.180 125.981 122.820 -0.032 0.000 2.491 87 A HA 0.530 4.850 4.320 0.000 0.000 0.261 87 A C 0.517 178.232 177.584 0.219 0.000 1.101 87 A CA 0.137 52.228 52.037 0.090 0.000 0.772 87 A CB 0.033 19.061 19.000 0.046 0.000 1.043 87 A HN 0.559 nan 8.150 nan 0.000 0.501 88 M N 3.420 123.106 119.600 0.145 0.000 2.598 88 M HA 0.447 4.927 4.480 0.000 0.000 0.317 88 M C -2.324 174.036 176.300 0.099 0.000 1.179 88 M CA -2.187 53.188 55.300 0.125 0.000 0.936 88 M CB 1.110 33.770 32.600 0.100 0.000 1.713 88 M HN 0.507 nan 8.290 nan 0.000 0.460 89 P HA 0.239 nan 4.420 nan 0.000 0.277 89 P C -0.289 177.040 177.300 0.048 0.000 1.240 89 P CA -0.274 62.874 63.100 0.080 0.000 0.798 89 P CB 0.370 32.110 31.700 0.068 0.000 0.979 90 S N 0.604 116.327 115.700 0.038 0.000 2.587 90 S HA 0.191 4.661 4.470 0.000 0.000 0.260 90 S C 1.504 176.109 174.600 0.007 0.000 1.353 90 S CA 0.040 58.253 58.200 0.022 0.000 0.995 90 S CB 0.009 63.218 63.200 0.016 0.000 0.912 90 S HN 0.582 nan 8.310 nan 0.000 0.568 91 A N 1.068 123.891 122.820 0.005 0.000 1.902 91 A HA -0.096 4.224 4.320 0.000 0.000 0.217 91 A C 2.336 179.912 177.584 -0.014 0.000 1.181 91 A CA 1.645 53.682 52.037 -0.000 0.000 0.623 91 A CB -0.887 18.115 19.000 0.004 0.000 0.818 91 A HN 0.932 nan 8.150 nan 0.000 0.443 92 R N -1.046 119.442 120.500 -0.019 0.000 2.070 92 R HA -0.118 4.222 4.340 0.000 0.000 0.233 92 R C 1.994 178.250 176.300 -0.074 0.000 1.137 92 R CA 1.714 57.791 56.100 -0.037 0.000 0.945 92 R CB -0.412 29.869 30.300 -0.032 0.000 0.845 92 R HN 0.393 nan 8.270 nan 0.000 0.430 93 L N 1.097 122.269 121.223 -0.086 0.000 2.141 93 L HA -0.089 4.251 4.340 0.000 0.000 0.209 93 L C 2.451 179.263 176.870 -0.098 0.000 1.094 93 L CA 1.600 56.356 54.840 -0.140 0.000 0.763 93 L CB -0.577 41.419 42.059 -0.105 0.000 0.908 93 L HN 0.108 nan 8.230 nan 0.000 0.437 94 R N 0.036 120.508 120.500 -0.047 0.000 2.081 94 R HA -0.149 4.191 4.340 0.000 0.000 0.235 94 R C 2.186 178.463 176.300 -0.038 0.000 1.131 94 R CA 1.680 57.761 56.100 -0.031 0.000 0.960 94 R CB -0.315 29.979 30.300 -0.010 0.000 0.856 94 R HN 0.283 nan 8.270 nan 0.000 0.436 95 K N -0.359 120.018 120.400 -0.037 0.000 2.057 95 K HA -0.129 4.191 4.320 0.000 0.000 0.207 95 K C 1.868 178.444 176.600 -0.041 0.000 1.049 95 K CA 1.435 57.706 56.287 -0.028 0.000 0.931 95 K CB -0.300 32.187 32.500 -0.021 0.000 0.714 95 K HN 0.088 nan 8.250 nan 0.000 0.440 96 L N 1.767 122.942 121.223 -0.080 0.000 2.093 96 L HA -0.153 4.187 4.340 0.000 0.000 0.208 96 L C 2.183 179.004 176.870 -0.083 0.000 1.085 96 L CA 1.723 56.501 54.840 -0.103 0.000 0.755 96 L CB -0.389 41.535 42.059 -0.225 0.000 0.904 96 L HN 0.190 nan 8.230 nan 0.000 0.435 97 E N -1.088 119.057 120.200 -0.091 0.000 2.077 97 E HA -0.193 4.157 4.350 0.000 0.000 0.193 97 E C 2.088 178.649 176.600 -0.064 0.000 0.989 97 E CA 1.662 58.014 56.400 -0.079 0.000 0.800 97 E CB -0.002 29.656 29.700 -0.070 0.000 0.746 97 E HN 0.356 nan 8.360 nan 0.000 0.452 98 V N 1.183 121.074 119.914 -0.038 0.000 2.343 98 V HA -0.260 3.860 4.120 0.000 0.000 0.247 98 V C 2.359 178.475 176.094 0.037 0.000 1.051 98 V CA 2.233 64.535 62.300 0.003 0.000 1.036 98 V CB -0.594 31.245 31.823 0.027 0.000 0.654 98 V HN 0.353 nan 8.190 nan 0.000 0.451 99 E N 0.001 120.215 120.200 0.024 0.000 2.038 99 E HA -0.267 4.083 4.350 0.000 0.000 0.195 99 E C 2.282 178.918 176.600 0.058 0.000 1.000 99 E CA 1.560 57.981 56.400 0.036 0.000 0.803 99 E CB -0.284 29.427 29.700 0.019 0.000 0.750 99 E HN 0.577 nan 8.360 nan 0.000 0.448 100 A N 1.157 124.016 122.820 0.065 0.000 1.902 100 A HA -0.209 4.111 4.320 0.000 0.000 0.217 100 A C 1.949 179.660 177.584 0.211 0.000 1.181 100 A CA 1.516 53.650 52.037 0.160 0.000 0.623 100 A CB -0.606 18.480 19.000 0.144 0.000 0.818 100 A HN 0.267 nan 8.150 nan 0.000 0.443 101 N N 0.326 119.076 118.700 0.083 0.000 2.166 101 N HA -0.141 4.599 4.740 0.000 0.000 0.186 101 N C 1.300 176.958 175.510 0.247 0.000 1.019 101 N CA 1.334 54.429 53.050 0.076 0.000 0.856 101 N CB -0.339 38.039 38.487 -0.182 0.000 0.993 101 N HN 0.468 nan 8.380 nan 0.000 0.426 102 N N 1.330 120.153 118.700 0.206 0.000 2.106 102 N HA -0.062 4.678 4.740 0.000 0.000 0.188 102 N C 1.754 177.340 175.510 0.126 0.000 1.029 102 N CA 0.997 54.156 53.050 0.183 0.000 0.848 102 N CB -0.430 38.130 38.487 0.121 0.000 1.007 102 N HN 0.192 nan 8.380 nan 0.000 0.423 103 A N 0.377 123.239 122.820 0.069 0.000 1.877 103 A HA -0.057 4.263 4.320 0.000 0.000 0.216 103 A C 1.894 179.425 177.584 -0.089 0.000 1.186 103 A CA 1.055 53.059 52.037 -0.056 0.000 0.620 103 A CB -0.852 18.043 19.000 -0.175 0.000 0.822 103 A HN 0.209 nan 8.150 nan 0.000 0.443 104 F N -0.182 119.824 119.950 0.094 0.000 2.558 104 F HA -0.025 4.502 4.527 0.000 0.000 0.298 104 F C 1.986 177.919 175.800 0.222 0.000 1.119 104 F CA 0.972 59.049 58.000 0.127 0.000 1.451 104 F CB -0.075 38.928 39.000 0.005 0.000 1.091 104 F HN 0.195 nan 8.300 nan 0.000 0.563 105 D N 0.158 120.758 120.400 0.332 0.000 2.117 105 D HA -0.153 4.487 4.640 0.000 0.000 0.198 105 D C 2.052 178.478 176.300 0.210 0.000 0.982 105 D CA 1.257 55.425 54.000 0.280 0.000 0.828 105 D CB -0.037 40.923 40.800 0.267 0.000 0.967 105 D HN 0.336 nan 8.370 nan 0.000 0.464 106 Q N -1.084 118.814 119.800 0.165 0.000 2.123 106 Q HA -0.164 4.176 4.340 0.000 0.000 0.199 106 Q C 2.034 178.126 176.000 0.153 0.000 0.966 106 Q CA 0.882 56.753 55.803 0.113 0.000 0.845 106 Q CB -0.260 28.513 28.738 0.059 0.000 0.907 106 Q HN 0.428 nan 8.270 nan 0.000 0.439 107 Y N 1.928 122.273 120.300 0.075 0.000 2.128 107 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 107 Y C 2.531 178.617 175.900 0.310 0.000 1.154 107 Y CA 1.973 60.172 58.100 0.165 0.000 1.149 107 Y CB -0.090 38.451 38.460 0.133 0.000 0.976 107 Y HN -0.063 nan 8.280 nan 0.000 0.505 108 R N 0.205 120.984 120.500 0.465 0.000 2.080 108 R HA -0.237 4.103 4.340 0.000 0.000 0.236 108 R C 2.004 178.470 176.300 0.277 0.000 1.137 108 R CA 2.339 58.683 56.100 0.407 0.000 0.943 108 R CB -0.807 29.659 30.300 0.276 0.000 0.846 108 R HN 0.427 nan 8.270 nan 0.000 0.431 109 D N 0.109 120.607 120.400 0.162 0.000 2.117 109 D HA -0.138 4.502 4.640 0.000 0.000 0.197 109 D C 2.102 178.408 176.300 0.010 0.000 0.987 109 D CA 1.199 55.248 54.000 0.082 0.000 0.829 109 D CB -0.065 40.764 40.800 0.049 0.000 0.961 109 D HN 0.292 nan 8.370 nan 0.000 0.460 110 L N -1.044 120.151 121.223 -0.045 0.000 2.046 110 L HA -0.180 4.160 4.340 0.000 0.000 0.208 110 L C 2.004 178.669 176.870 -0.341 0.000 1.077 110 L CA 1.084 55.802 54.840 -0.205 0.000 0.747 110 L CB -0.374 41.524 42.059 -0.268 0.000 0.896 110 L HN 0.179 nan 8.230 nan 0.000 0.432 111 Y N -2.518 117.609 120.300 -0.289 0.000 2.479 111 Y HA 0.019 4.569 4.550 0.000 0.000 0.283 111 Y C 1.840 177.404 175.900 -0.560 0.000 1.109 111 Y CA 0.635 58.434 58.100 -0.501 0.000 1.239 111 Y CB 0.322 38.305 38.460 -0.795 0.000 1.108 111 Y HN -0.034 nan 8.280 nan 0.000 0.548 112 F N -0.632 119.271 119.950 -0.078 0.000 2.717 112 F HA 0.153 4.680 4.527 0.000 0.000 0.297 112 F C 0.506 176.262 175.800 -0.074 0.000 1.113 112 F CA -0.024 57.910 58.000 -0.110 0.000 1.319 112 F CB 0.122 39.054 39.000 -0.113 0.000 1.097 112 F HN -0.175 nan 8.300 nan 0.000 0.595 113 E N 0.740 121.001 120.200 0.101 0.000 2.360 113 E HA -0.110 4.240 4.350 0.000 0.000 0.238 113 E C 0.546 177.182 176.600 0.060 0.000 1.186 113 E CA 0.333 56.758 56.400 0.040 0.000 0.719 113 E CB -1.586 28.110 29.700 -0.008 0.000 1.236 113 E HN 0.637 nan 8.360 nan 0.000 0.386 114 G N -1.662 107.192 108.800 0.090 0.000 2.332 114 G HA2 0.479 4.439 3.960 0.000 0.000 0.265 114 G HA3 0.479 4.439 3.960 0.000 0.000 0.265 114 G C 0.249 175.192 174.900 0.071 0.000 1.329 114 G CA 0.010 45.152 45.100 0.070 0.000 0.949 114 G HN 1.056 nan 8.290 nan 0.000 0.476 115 G N -2.271 106.558 108.800 0.049 0.000 2.697 115 G HA2 0.305 4.265 3.960 0.000 0.000 0.240 115 G HA3 0.305 4.265 3.960 0.000 0.000 0.240 115 G C -0.265 174.651 174.900 0.026 0.000 1.346 115 G CA 0.585 45.696 45.100 0.018 0.000 0.887 115 G HN 1.899 nan 8.290 nan 0.000 0.569 116 V N 0.185 120.110 119.914 0.018 0.000 2.876 116 V HA 0.839 4.959 4.120 0.000 0.000 0.312 116 V C 0.428 176.568 176.094 0.076 0.000 1.085 116 V CA 0.154 62.501 62.300 0.078 0.000 0.945 116 V CB 1.971 33.852 31.823 0.098 0.000 1.017 116 V HN 1.882 nan 8.190 nan 0.000 0.428 117 S N 1.776 117.573 115.700 0.162 0.000 2.599 117 S HA 0.935 5.405 4.470 0.000 0.000 0.294 117 S C -0.767 173.916 174.600 0.138 0.000 1.094 117 S CA -0.687 57.597 58.200 0.141 0.000 0.931 117 S CB 2.176 65.490 63.200 0.192 0.000 1.093 117 S HN 0.706 nan 8.310 nan 0.000 0.488 118 S N 0.061 115.739 115.700 -0.035 0.000 2.537 118 S HA 0.649 5.119 4.470 0.000 0.000 0.271 118 S C -1.556 172.755 174.600 -0.481 0.000 1.148 118 S CA -0.712 57.292 58.200 -0.327 0.000 0.868 118 S CB 1.689 64.706 63.200 -0.305 0.000 1.115 118 S HN 0.824 nan 8.310 nan 0.000 0.461 119 V N 2.853 122.337 119.914 -0.717 0.000 2.577 119 V HA 0.552 4.672 4.120 0.000 0.000 0.303 119 V C -1.774 173.887 176.094 -0.722 0.000 1.042 119 V CA -0.615 61.355 62.300 -0.550 0.000 0.872 119 V CB 1.246 32.885 31.823 -0.307 0.000 0.998 119 V HN 0.907 nan 8.190 nan 0.000 0.423 120 Y N 4.605 124.898 120.300 -0.010 0.000 2.376 120 Y HA 0.743 5.293 4.550 0.000 0.000 0.340 120 Y C -0.095 175.906 175.900 0.168 0.000 0.965 120 Y CA -0.812 57.329 58.100 0.068 0.000 1.078 120 Y CB 1.748 40.284 38.460 0.126 0.000 1.193 120 Y HN 0.407 nan 8.280 nan 0.000 0.452 121 L N 2.750 124.141 121.223 0.280 0.000 2.322 121 L HA 0.655 4.995 4.340 0.000 0.000 0.269 121 L C -1.096 176.012 176.870 0.396 0.000 1.012 121 L CA -0.945 54.014 54.840 0.197 0.000 0.815 121 L CB 1.982 44.032 42.059 -0.015 0.000 1.295 121 L HN 0.845 nan 8.230 nan 0.000 0.438 122 W N -0.423 120.940 121.300 0.104 0.000 3.213 122 W HA 0.459 5.119 4.660 0.000 0.000 0.318 122 W C -1.404 175.185 176.519 0.116 0.000 1.248 122 W CA -0.811 56.590 57.345 0.094 0.000 1.187 122 W CB 0.485 30.005 29.460 0.100 0.000 1.403 122 W HN 0.232 nan 8.180 nan 0.000 0.556 123 D N 2.456 123.007 120.400 0.250 0.000 2.382 123 D HA 0.349 4.989 4.640 0.000 0.000 0.245 123 D C -0.084 176.297 176.300 0.135 0.000 1.120 123 D CA 0.383 54.466 54.000 0.139 0.000 0.890 123 D CB 1.379 42.250 40.800 0.119 0.000 1.201 123 D HN 0.382 nan 8.370 nan 0.000 0.433 124 L N 1.078 122.330 121.223 0.048 0.000 2.256 124 L HA 0.160 4.500 4.340 0.000 0.000 0.261 124 L C 1.351 178.211 176.870 -0.016 0.000 1.022 124 L CA -0.918 53.940 54.840 0.029 0.000 0.828 124 L CB 1.485 43.522 42.059 -0.037 0.000 1.374 124 L HN 0.217 nan 8.230 nan 0.000 0.436 125 D N -0.557 119.808 120.400 -0.059 0.000 2.103 125 D HA -0.191 4.449 4.640 0.000 0.000 0.190 125 D C 1.205 177.290 176.300 -0.359 0.000 0.997 125 D CA 1.835 55.696 54.000 -0.232 0.000 0.833 125 D CB 0.215 40.847 40.800 -0.280 0.000 0.961 125 D HN 0.375 nan 8.370 nan 0.000 0.447 126 H N -1.409 117.654 119.070 -0.013 0.000 2.469 126 H HA 0.515 5.071 4.556 0.000 0.000 0.286 126 H C 0.880 176.178 175.328 -0.050 0.000 1.106 126 H CA 0.414 56.448 56.048 -0.024 0.000 1.055 126 H CB 0.731 30.474 29.762 -0.032 0.000 1.618 126 H HN 0.210 nan 8.280 nan 0.000 0.559 127 G N 0.694 109.503 108.800 0.014 0.000 2.600 127 G HA2 0.205 4.165 3.960 0.000 0.000 0.103 127 G HA3 0.205 4.165 3.960 0.000 0.000 0.103 127 G C -1.621 173.292 174.900 0.022 0.000 1.090 127 G CA -0.249 44.829 45.100 -0.036 0.000 1.090 127 G HN 0.198 nan 8.290 nan 0.000 0.500 128 F N -1.254 118.558 119.950 -0.230 0.000 2.773 128 F HA 0.933 5.460 4.527 0.000 0.000 0.314 128 F C -0.335 175.192 175.800 -0.456 0.000 1.160 128 F CA -0.875 56.937 58.000 -0.314 0.000 0.920 128 F CB 1.130 39.963 39.000 -0.277 0.000 1.323 128 F HN 1.366 nan 8.300 nan 0.000 0.457 129 A N 0.220 122.685 122.820 -0.593 0.000 2.437 129 A HA 1.052 5.372 4.320 0.000 0.000 0.292 129 A C -0.516 176.495 177.584 -0.955 0.000 1.173 129 A CA -0.599 50.874 52.037 -0.940 0.000 0.785 129 A CB 1.367 19.549 19.000 -1.363 0.000 1.351 129 A HN 2.071 nan 8.150 nan 0.000 0.431 130 G N -1.770 106.559 108.800 -0.785 0.000 2.576 130 G HA2 0.610 4.570 3.960 0.000 0.000 0.290 130 G HA3 0.610 4.570 3.960 0.000 0.000 0.290 130 G C -1.948 172.853 174.900 -0.164 0.000 1.442 130 G CA 0.095 44.970 45.100 -0.375 0.000 0.792 130 G HN 1.718 nan 8.290 nan 0.000 0.491 131 V N 0.262 120.192 119.914 0.027 0.000 2.588 131 V HA 0.755 4.875 4.120 0.000 0.000 0.304 131 V C -1.143 174.897 176.094 -0.090 0.000 1.042 131 V CA -0.872 61.402 62.300 -0.044 0.000 0.877 131 V CB 1.419 33.195 31.823 -0.079 0.000 0.996 131 V HN 0.603 nan 8.190 nan 0.000 0.425 132 I N 7.474 127.949 120.570 -0.158 0.000 2.339 132 I HA 0.496 4.666 4.170 0.000 0.000 0.290 132 I C -0.340 175.729 176.117 -0.080 0.000 0.994 132 I CA 0.066 61.188 61.300 -0.297 0.000 1.191 132 I CB 1.506 39.087 38.000 -0.697 0.000 1.343 132 I HN 0.431 nan 8.210 nan 0.000 0.458 133 L N 7.339 128.526 121.223 -0.059 0.000 2.341 133 L HA 0.678 5.018 4.340 0.000 0.000 0.278 133 L C -0.654 176.242 176.870 0.043 0.000 1.005 133 L CA -0.534 54.331 54.840 0.042 0.000 0.818 133 L CB 1.616 43.731 42.059 0.093 0.000 1.259 133 L HN 0.429 nan 8.230 nan 0.000 0.418 134 I N 2.772 123.383 120.570 0.067 0.000 2.582 134 I HA 0.425 4.595 4.170 0.000 0.000 0.292 134 I C -0.696 175.423 176.117 0.003 0.000 1.066 134 I CA -0.685 60.594 61.300 -0.036 0.000 1.053 134 I CB 2.416 40.290 38.000 -0.210 0.000 1.241 134 I HN 0.407 nan 8.210 nan 0.000 0.421 135 K N 5.263 125.642 120.400 -0.035 0.000 2.463 135 K HA 0.600 4.920 4.320 0.000 0.000 0.255 135 K C -1.304 175.301 176.600 0.008 0.000 0.942 135 K CA -0.669 55.651 56.287 0.054 0.000 0.814 135 K CB 1.431 33.969 32.500 0.063 0.000 1.122 135 K HN 0.415 nan 8.250 nan 0.000 0.425 136 K N 2.680 123.141 120.400 0.101 0.000 2.541 136 K HA 0.729 5.049 4.320 0.000 0.000 0.250 136 K C -1.667 175.044 176.600 0.184 0.000 0.950 136 K CA -0.484 55.865 56.287 0.103 0.000 0.805 136 K CB 1.802 34.356 32.500 0.091 0.000 1.166 136 K HN 0.595 nan 8.250 nan 0.000 0.430 137 A N 2.809 125.709 122.820 0.133 0.000 2.306 137 A HA 0.703 5.023 4.320 0.000 0.000 0.314 137 A C 0.295 177.955 177.584 0.127 0.000 1.164 137 A CA -0.210 51.907 52.037 0.133 0.000 0.822 137 A CB 0.760 19.813 19.000 0.089 0.000 1.130 137 A HN 0.832 nan 8.150 nan 0.000 0.496 138 G N 0.393 109.274 108.800 0.135 0.000 2.569 138 G HA2 0.361 4.321 3.960 0.000 0.000 0.249 138 G HA3 0.361 4.321 3.960 0.000 0.000 0.249 138 G C 0.226 175.174 174.900 0.080 0.000 1.216 138 G CA 0.315 45.483 45.100 0.113 0.000 0.845 138 G HN 0.806 nan 8.290 nan 0.000 0.568 139 D N -1.273 119.165 120.400 0.063 0.000 2.349 139 D HA 0.154 4.794 4.640 0.000 0.000 0.224 139 D C 1.657 177.983 176.300 0.043 0.000 1.029 139 D CA 0.631 54.659 54.000 0.047 0.000 0.879 139 D CB -0.148 40.674 40.800 0.036 0.000 0.906 139 D HN 1.029 nan 8.370 nan 0.000 0.528 140 G N -0.455 108.376 108.800 0.052 0.000 2.143 140 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 140 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 140 G C 0.376 175.300 174.900 0.040 0.000 0.981 140 G CA 0.204 45.333 45.100 0.048 0.000 0.665 140 G HN 0.426 nan 8.290 nan 0.000 0.528 141 S N 0.276 115.998 115.700 0.036 0.000 2.566 141 S HA 0.358 4.828 4.470 0.000 0.000 0.280 141 S C 1.292 175.909 174.600 0.027 0.000 1.343 141 S CA 0.765 58.981 58.200 0.027 0.000 1.036 141 S CB 0.493 63.706 63.200 0.021 0.000 0.866 141 S HN 0.611 nan 8.310 nan 0.000 0.526 142 K N 1.022 121.434 120.400 0.021 0.000 3.020 142 K HA -0.241 4.079 4.320 0.000 0.000 0.266 142 K C -0.135 176.482 176.600 0.027 0.000 1.067 142 K CA 0.974 57.273 56.287 0.020 0.000 0.780 142 K CB -1.488 31.021 32.500 0.016 0.000 1.220 142 K HN 0.764 nan 8.250 nan 0.000 0.483 143 K N -1.369 119.050 120.400 0.030 0.000 3.281 143 K HA -0.203 4.117 4.320 0.000 0.000 0.295 143 K C -0.200 176.428 176.600 0.045 0.000 1.233 143 K CA 1.333 57.640 56.287 0.034 0.000 0.866 143 K CB -1.047 31.471 32.500 0.030 0.000 1.265 143 K HN 0.293 nan 8.250 nan 0.000 0.482 144 I N 1.443 122.045 120.570 0.053 0.000 2.362 144 I HA 0.213 4.383 4.170 0.000 0.000 0.289 144 I C 0.214 176.379 176.117 0.081 0.000 0.994 144 I CA -0.598 60.745 61.300 0.072 0.000 1.158 144 I CB 1.518 39.565 38.000 0.077 0.000 1.315 144 I HN -0.062 nan 8.210 nan 0.000 0.451 145 K N 4.028 124.482 120.400 0.091 0.000 2.227 145 K HA 0.631 4.951 4.320 0.000 0.000 0.280 145 K C 0.188 176.872 176.600 0.141 0.000 1.041 145 K CA -0.121 56.225 56.287 0.099 0.000 0.905 145 K CB 1.652 34.201 32.500 0.082 0.000 1.068 145 K HN 0.858 nan 8.250 nan 0.000 0.470 146 G N 0.676 109.568 108.800 0.153 0.000 2.563 146 G HA2 0.588 4.548 3.960 0.000 0.000 0.302 146 G HA3 0.588 4.548 3.960 0.000 0.000 0.302 146 G C -1.523 173.517 174.900 0.234 0.000 1.301 146 G CA -0.481 44.743 45.100 0.206 0.000 0.965 146 G HN 0.671 nan 8.290 nan 0.000 0.480 147 C N 2.140 121.632 119.300 0.321 0.000 2.880 147 C HA 0.832 5.293 4.460 0.000 0.000 0.320 147 C C -1.857 173.409 174.990 0.460 0.000 1.176 147 C CA -0.803 58.435 59.018 0.367 0.000 1.390 147 C CB 1.196 29.131 27.740 0.324 0.000 1.846 147 C HN 0.815 nan 8.230 nan 0.000 0.478 148 W N 5.167 126.597 121.300 0.216 0.000 2.538 148 W HA 0.578 5.238 4.660 0.000 0.000 0.322 148 W C -1.647 174.964 176.519 0.153 0.000 1.028 148 W CA -0.419 57.029 57.345 0.172 0.000 1.228 148 W CB 1.532 31.116 29.460 0.207 0.000 1.356 148 W HN 0.789 nan 8.180 nan 0.000 0.452 149 D N 3.256 123.751 120.400 0.158 0.000 2.391 149 D HA 0.344 4.984 4.640 0.000 0.000 0.245 149 D C -0.731 175.588 176.300 0.031 0.000 1.069 149 D CA -0.246 53.867 54.000 0.188 0.000 0.831 149 D CB 2.053 42.957 40.800 0.173 0.000 1.204 149 D HN -0.023 nan 8.370 nan 0.000 0.503 150 S N 1.545 117.376 115.700 0.218 0.000 2.437 150 S HA 0.542 5.012 4.470 0.000 0.000 0.305 150 S C -0.340 174.247 174.600 -0.023 0.000 1.109 150 S CA -0.632 57.628 58.200 0.100 0.000 1.099 150 S CB 0.492 63.922 63.200 0.384 0.000 1.004 150 S HN 0.339 nan 8.310 nan 0.000 0.475 151 I N 4.583 125.042 120.570 -0.184 0.000 2.495 151 I HA 0.270 4.440 4.170 0.000 0.000 0.277 151 I C -0.696 175.284 176.117 -0.228 0.000 1.045 151 I CA -0.453 60.785 61.300 -0.104 0.000 1.135 151 I CB 0.784 38.785 38.000 0.003 0.000 1.241 151 I HN 0.515 nan 8.210 nan 0.000 0.469 152 H N 5.776 124.836 119.070 -0.016 0.000 2.581 152 H HA 0.416 4.972 4.556 0.000 0.000 0.308 152 H C -0.655 174.617 175.328 -0.093 0.000 1.040 152 H CA -0.499 55.517 56.048 -0.053 0.000 1.231 152 H CB 2.208 31.909 29.762 -0.101 0.000 1.396 152 H HN 0.177 nan 8.280 nan 0.000 0.467 153 V N 4.831 124.760 119.914 0.025 0.000 2.370 153 V HA 0.166 4.286 4.120 0.000 0.000 0.283 153 V C 0.149 176.219 176.094 -0.040 0.000 1.023 153 V CA -0.688 61.585 62.300 -0.045 0.000 0.857 153 V CB 2.015 33.821 31.823 -0.029 0.000 0.985 153 V HN 0.412 nan 8.190 nan 0.000 0.443 154 V N 4.976 124.827 119.914 -0.106 0.000 2.555 154 V HA 0.584 4.704 4.120 0.000 0.000 0.302 154 V C -0.336 175.627 176.094 -0.218 0.000 1.038 154 V CA -0.318 61.916 62.300 -0.111 0.000 0.887 154 V CB 1.900 33.680 31.823 -0.071 0.000 0.991 154 V HN 1.020 nan 8.190 nan 0.000 0.434 155 E N 4.828 124.914 120.200 -0.190 0.000 2.158 155 E HA 0.601 4.951 4.350 0.000 0.000 0.271 155 E C -1.817 174.564 176.600 -0.365 0.000 0.911 155 E CA -0.565 55.670 56.400 -0.275 0.000 0.767 155 E CB 2.028 31.643 29.700 -0.141 0.000 1.120 155 E HN 0.536 nan 8.360 nan 0.000 0.405 156 V N 5.134 124.669 119.914 -0.632 0.000 2.378 156 V HA 0.219 4.340 4.120 0.000 0.000 0.288 156 V C -0.629 175.096 176.094 -0.614 0.000 1.016 156 V CA -0.705 61.091 62.300 -0.840 0.000 0.840 156 V CB 1.499 32.425 31.823 -1.495 0.000 0.994 156 V HN 0.713 nan 8.190 nan 0.000 0.431 157 Q N 3.983 123.541 119.800 -0.403 0.000 2.368 157 Q HA 0.449 4.789 4.340 0.000 0.000 0.256 157 Q C -0.323 175.581 176.000 -0.161 0.000 0.980 157 Q CA -0.308 55.376 55.803 -0.199 0.000 0.887 157 Q CB 1.931 30.616 28.738 -0.088 0.000 1.221 157 Q HN 0.699 nan 8.270 nan 0.000 0.458 164 T N -2.296 112.275 114.554 0.028 0.000 2.865 164 T HA 0.912 5.262 4.350 0.000 0.000 0.294 164 T C -0.498 174.233 174.700 0.052 0.000 1.119 164 T CA -0.059 62.069 62.100 0.048 0.000 1.007 164 T CB 1.819 70.718 68.868 0.051 0.000 1.225 164 T HN 1.869 nan 8.240 nan 0.000 0.515 165 A N 0.596 123.460 122.820 0.072 0.000 2.556 165 A HA 0.728 5.048 4.320 0.000 0.000 0.294 165 A C -1.453 176.085 177.584 -0.076 0.000 1.091 165 A CA -0.830 51.177 52.037 -0.050 0.000 0.704 165 A CB 1.190 20.098 19.000 -0.153 0.000 1.300 165 A HN 1.145 nan 8.150 nan 0.000 0.406 166 H N 0.027 118.937 119.070 -0.267 0.000 2.517 166 H HA 0.635 5.191 4.556 0.000 0.000 0.317 166 H C -1.732 173.368 175.328 -0.380 0.000 1.080 166 H CA 0.125 56.060 56.048 -0.189 0.000 1.301 166 H CB 0.421 30.113 29.762 -0.117 0.000 1.425 166 H HN 0.490 nan 8.280 nan 0.000 0.471 167 Y N 3.314 123.327 120.300 -0.480 0.000 2.352 167 Y HA 0.303 4.854 4.550 0.000 0.000 0.339 167 Y C 0.086 175.740 175.900 -0.411 0.000 0.992 167 Y CA -0.840 57.050 58.100 -0.349 0.000 1.100 167 Y CB 1.488 39.821 38.460 -0.212 0.000 1.192 167 Y HN 0.495 nan 8.280 nan 0.000 0.458 168 K N 3.655 123.989 120.400 -0.110 0.000 2.413 168 K HA 0.605 4.925 4.320 0.000 0.000 0.257 168 K C -2.048 174.540 176.600 -0.020 0.000 0.946 168 K CA -0.869 55.383 56.287 -0.058 0.000 0.823 168 K CB 1.127 33.623 32.500 -0.007 0.000 1.109 168 K HN 0.632 nan 8.250 nan 0.000 0.427 169 L N 3.505 124.727 121.223 -0.001 0.000 2.325 169 L HA 0.484 4.824 4.340 0.000 0.000 0.281 169 L C -1.315 175.579 176.870 0.040 0.000 1.004 169 L CA 0.170 55.021 54.840 0.018 0.000 0.823 169 L CB 2.016 44.086 42.059 0.018 0.000 1.236 169 L HN 0.574 nan 8.230 nan 0.000 0.415 170 T N 3.369 117.951 114.554 0.047 0.000 2.809 170 T HA 0.550 4.900 4.350 0.000 0.000 0.296 170 T C -0.491 174.241 174.700 0.053 0.000 1.015 170 T CA -0.410 61.721 62.100 0.051 0.000 0.954 170 T CB 0.851 69.751 68.868 0.053 0.000 0.950 170 T HN 0.618 nan 8.240 nan 0.000 0.450 171 S N 2.528 118.257 115.700 0.048 0.000 2.473 171 S HA 0.655 5.125 4.470 0.000 0.000 0.307 171 S C -0.042 174.512 174.600 -0.077 0.000 1.094 171 S CA -0.774 57.418 58.200 -0.013 0.000 1.070 171 S CB 1.528 64.804 63.200 0.127 0.000 1.019 171 S HN 0.618 nan 8.310 nan 0.000 0.480 172 T N 2.511 116.975 114.554 -0.149 0.000 2.807 172 T HA 0.560 4.910 4.350 0.000 0.000 0.279 172 T C -0.624 173.946 174.700 -0.216 0.000 0.993 172 T CA -0.469 61.551 62.100 -0.133 0.000 0.970 172 T CB 1.219 70.044 68.868 -0.072 0.000 0.950 172 T HN 0.342 nan 8.240 nan 0.000 0.441 173 V N 4.711 124.477 119.914 -0.247 0.000 2.495 173 V HA 0.507 4.627 4.120 0.000 0.000 0.298 173 V C -0.248 175.584 176.094 -0.436 0.000 1.031 173 V CA -0.810 61.251 62.300 -0.398 0.000 0.871 173 V CB 1.683 33.181 31.823 -0.541 0.000 0.988 173 V HN 0.852 nan 8.190 nan 0.000 0.432 174 M N 5.648 124.979 119.600 -0.447 0.000 2.336 174 M HA 0.627 5.107 4.480 0.000 0.000 0.342 174 M C -1.184 174.684 176.300 -0.720 0.000 1.128 174 M CA -0.669 54.325 55.300 -0.512 0.000 1.016 174 M CB 1.894 34.410 32.600 -0.140 0.000 1.665 174 M HN 0.466 nan 8.290 nan 0.000 0.445 175 L N 3.669 124.333 121.223 -0.932 0.000 2.406 175 L HA 0.641 4.981 4.340 0.000 0.000 0.272 175 L C -2.362 174.105 176.870 -0.673 0.000 0.980 175 L CA 0.005 54.419 54.840 -0.711 0.000 0.831 175 L CB 1.430 42.991 42.059 -0.829 0.000 1.253 175 L HN 0.685 nan 8.230 nan 0.000 0.406 176 W N 6.401 127.732 121.300 0.051 0.000 2.683 176 W HA 0.751 5.411 4.660 0.000 0.000 0.329 176 W C -1.291 175.302 176.519 0.123 0.000 1.037 176 W CA -0.533 56.873 57.345 0.101 0.000 1.232 176 W CB 1.543 31.045 29.460 0.071 0.000 1.390 176 W HN 0.269 nan 8.180 nan 0.000 0.465 177 L N 4.676 126.105 121.223 0.343 0.000 2.410 177 L HA 0.587 4.927 4.340 0.000 0.000 0.270 177 L C -0.494 176.512 176.870 0.226 0.000 0.983 177 L CA -1.006 53.996 54.840 0.270 0.000 0.822 177 L CB 1.831 44.062 42.059 0.285 0.000 1.285 177 L HN 0.405 nan 8.230 nan 0.000 0.409 178 Q N 1.645 121.552 119.800 0.178 0.000 2.320 178 Q HA 0.650 4.990 4.340 0.000 0.000 0.272 178 Q C -1.358 174.705 176.000 0.104 0.000 1.023 178 Q CA -0.673 55.210 55.803 0.135 0.000 0.855 178 Q CB 3.011 31.822 28.738 0.120 0.000 1.367 178 Q HN 0.499 nan 8.270 nan 0.000 0.406 179 T N 0.872 115.477 114.554 0.086 0.000 2.894 179 T HA 0.478 4.828 4.350 0.000 0.000 0.309 179 T C -1.217 173.516 174.700 0.054 0.000 1.208 179 T CA -0.402 61.738 62.100 0.067 0.000 1.016 179 T CB 1.131 70.040 68.868 0.067 0.000 1.192 179 T HN 0.577 nan 8.240 nan 0.000 0.491 180 N N 2.395 121.121 118.700 0.043 0.000 2.541 180 N HA 0.273 5.013 4.740 0.000 0.000 0.297 180 N C -0.627 174.900 175.510 0.030 0.000 1.503 180 N CA -0.315 52.755 53.050 0.034 0.000 0.919 180 N CB 0.637 39.142 38.487 0.029 0.000 1.305 180 N HN 0.503 nan 8.380 nan 0.000 0.501 181 K N -0.187 120.232 120.400 0.032 0.000 2.319 181 K HA 0.063 4.383 4.320 0.000 0.000 0.265 181 K C 1.331 177.945 176.600 0.024 0.000 1.000 181 K CA 0.104 56.407 56.287 0.027 0.000 0.943 181 K CB 0.637 33.154 32.500 0.028 0.000 0.950 181 K HN 0.172 nan 8.250 nan 0.000 0.485 182 T N -1.049 113.517 114.554 0.020 0.000 3.139 182 T HA -0.077 4.273 4.350 0.000 0.000 0.267 182 T C 1.695 176.406 174.700 0.018 0.000 1.164 182 T CA 0.581 62.692 62.100 0.017 0.000 1.075 182 T CB -0.501 68.376 68.868 0.014 0.000 0.904 182 T HN 0.689 nan 8.240 nan 0.000 0.540 183 G N 1.413 110.225 108.800 0.020 0.000 2.900 183 G HA2 -0.132 3.828 3.960 0.000 0.000 0.212 183 G HA3 -0.132 3.828 3.960 0.000 0.000 0.212 183 G C 1.125 176.036 174.900 0.020 0.000 1.359 183 G CA 2.281 47.394 45.100 0.021 0.000 0.800 183 G HN 1.121 nan 8.290 nan 0.000 0.680 184 S N -3.630 112.084 115.700 0.022 0.000 1.226 184 S HA -0.040 4.430 4.470 0.000 0.000 0.253 184 S C 2.001 176.617 174.600 0.027 0.000 0.581 184 S CA 1.593 59.809 58.200 0.027 0.000 0.983 184 S CB -1.618 61.600 63.200 0.030 0.000 0.923 184 S HN 2.584 nan 8.310 nan 0.000 0.488 185 G N 1.614 110.428 108.800 0.023 0.000 2.582 185 G HA2 -0.305 3.655 3.960 0.000 0.000 0.300 185 G HA3 -0.305 3.655 3.960 0.000 0.000 0.300 185 G C -0.043 174.874 174.900 0.028 0.000 1.300 185 G CA 0.619 45.732 45.100 0.023 0.000 0.959 185 G HN 1.664 nan 8.290 nan 0.000 0.548 186 T N 1.121 115.692 114.554 0.027 0.000 2.834 186 T HA 0.459 4.809 4.350 0.000 0.000 0.298 186 T C 0.408 175.132 174.700 0.039 0.000 0.966 186 T CA 0.938 63.058 62.100 0.033 0.000 1.141 186 T CB 0.744 69.629 68.868 0.029 0.000 0.905 186 T HN 0.626 nan 8.240 nan 0.000 0.535 187 M N 4.408 124.038 119.600 0.050 0.000 2.204 187 M HA 0.408 4.888 4.480 0.000 0.000 0.293 187 M C -1.367 174.980 176.300 0.078 0.000 0.994 187 M CA -0.698 54.638 55.300 0.060 0.000 0.925 187 M CB 1.208 33.846 32.600 0.064 0.000 1.577 187 M HN 0.400 nan 8.290 nan 0.000 0.439 188 N N 5.133 123.880 118.700 0.078 0.000 2.399 188 N HA 0.465 5.205 4.740 0.000 0.000 0.284 188 N C -2.365 173.207 175.510 0.102 0.000 1.025 188 N CA -0.396 52.718 53.050 0.106 0.000 0.885 188 N CB 1.964 40.513 38.487 0.103 0.000 1.339 188 N HN 0.722 nan 8.380 nan 0.000 0.487 189 L N 3.347 124.652 121.223 0.136 0.000 2.345 189 L HA 0.829 5.169 4.340 0.000 0.000 0.274 189 L C -0.225 176.741 176.870 0.161 0.000 0.999 189 L CA -0.217 54.675 54.840 0.088 0.000 0.849 189 L CB 1.057 43.186 42.059 0.116 0.000 1.220 189 L HN 0.638 nan 8.230 nan 0.000 0.422 190 G N 1.631 110.472 108.800 0.069 0.000 2.649 190 G HA2 0.797 4.757 3.960 0.000 0.000 0.290 190 G HA3 0.797 4.757 3.960 0.000 0.000 0.290 190 G C -0.683 174.056 174.900 -0.269 0.000 1.426 190 G CA -0.075 45.043 45.100 0.031 0.000 0.794 190 G HN 1.117 nan 8.290 nan 0.000 0.483 191 G N -1.019 107.298 108.800 -0.805 0.000 2.288 191 G HA2 0.629 4.589 3.960 0.000 0.000 0.227 191 G HA3 0.629 4.589 3.960 0.000 0.000 0.227 191 G C -0.381 174.138 174.900 -0.634 0.000 1.339 191 G CA 0.820 45.549 45.100 -0.618 0.000 1.057 191 G HN 2.368 nan 8.290 nan 0.000 0.470 192 S N -1.380 114.129 115.700 -0.318 0.000 2.588 192 S HA 0.811 5.281 4.470 0.000 0.000 0.269 192 S C -1.303 173.205 174.600 -0.153 0.000 1.157 192 S CA -0.839 57.208 58.200 -0.256 0.000 0.824 192 S CB 1.863 64.944 63.200 -0.199 0.000 1.126 192 S HN 1.144 nan 8.310 nan 0.000 0.464 193 L N 0.961 122.096 121.223 -0.146 0.000 2.381 193 L HA 0.745 5.085 4.340 0.000 0.000 0.268 193 L C -0.720 176.097 176.870 -0.088 0.000 0.997 193 L CA -0.561 54.220 54.840 -0.098 0.000 0.818 193 L CB 2.620 44.629 42.059 -0.084 0.000 1.310 193 L HN 0.842 nan 8.230 nan 0.000 0.416 194 T N 2.428 116.949 114.554 -0.054 0.000 2.861 194 T HA 0.659 5.009 4.350 0.000 0.000 0.287 194 T C -0.644 174.047 174.700 -0.014 0.000 1.003 194 T CA -0.801 61.278 62.100 -0.035 0.000 0.977 194 T CB 1.824 70.681 68.868 -0.019 0.000 0.996 194 T HN 0.381 nan 8.240 nan 0.000 0.448 195 R N 1.670 122.170 120.500 -0.000 0.000 2.836 195 R HA 0.608 4.948 4.340 0.000 0.000 0.269 195 R C -1.087 175.230 176.300 0.029 0.000 1.010 195 R CA -0.913 55.196 56.100 0.016 0.000 0.930 195 R CB 2.305 32.619 30.300 0.023 0.000 1.218 195 R HN 0.650 nan 8.270 nan 0.000 0.473 196 Q N 1.154 120.972 119.800 0.031 0.000 2.345 196 Q HA 0.610 4.950 4.340 0.000 0.000 0.275 196 Q C -1.507 174.512 176.000 0.031 0.000 1.063 196 Q CA -0.462 55.362 55.803 0.034 0.000 0.819 196 Q CB 2.597 31.355 28.738 0.033 0.000 1.356 196 Q HN 0.551 nan 8.270 nan 0.000 0.418 197 M N 1.797 121.414 119.600 0.028 0.000 2.501 197 M HA 0.477 4.957 4.480 0.000 0.000 0.293 197 M C -1.487 174.816 176.300 0.006 0.000 1.192 197 M CA -0.291 55.020 55.300 0.019 0.000 0.886 197 M CB 2.799 35.407 32.600 0.013 0.000 1.710 197 M HN 0.575 nan 8.290 nan 0.000 0.457 198 E N 1.494 121.696 120.200 0.003 0.000 2.369 198 E HA 0.726 5.076 4.350 0.000 0.000 0.270 198 E C -1.595 174.972 176.600 -0.055 0.000 0.909 198 E CA -0.964 55.409 56.400 -0.044 0.000 0.775 198 E CB 2.924 32.658 29.700 0.056 0.000 1.270 198 E HN 0.394 nan 8.360 nan 0.000 0.445 199 K N 1.158 121.450 120.400 -0.179 0.000 2.589 199 K HA 0.180 4.500 4.320 0.000 0.000 0.265 199 K C -2.099 174.478 176.600 -0.037 0.000 0.935 199 K CA -0.488 55.769 56.287 -0.051 0.000 0.850 199 K CB 1.258 33.744 32.500 -0.023 0.000 1.372 199 K HN 0.328 nan 8.250 nan 0.000 0.420 200 D N 2.543 123.014 120.400 0.118 0.000 2.177 200 D HA 0.295 4.935 4.640 0.000 0.000 0.247 200 D C -0.783 175.608 176.300 0.152 0.000 1.063 200 D CA -0.161 53.949 54.000 0.183 0.000 0.867 200 D CB 1.987 42.899 40.800 0.185 0.000 1.168 200 D HN 0.474 nan 8.370 nan 0.000 0.445 201 E N 0.064 120.391 120.200 0.212 0.000 2.383 201 E HA 0.273 4.623 4.350 0.000 0.000 0.275 201 E C -1.097 175.588 176.600 0.141 0.000 0.918 201 E CA -0.637 55.848 56.400 0.142 0.000 0.764 201 E CB 1.747 31.490 29.700 0.071 0.000 1.252 201 E HN 0.141 nan 8.360 nan 0.000 0.449 202 T N 1.131 115.728 114.554 0.072 0.000 2.918 202 T HA 0.274 4.624 4.350 0.000 0.000 0.302 202 T C -0.444 174.276 174.700 0.033 0.000 1.045 202 T CA -0.385 61.743 62.100 0.046 0.000 1.114 202 T CB 0.677 69.558 68.868 0.021 0.000 0.965 202 T HN 0.169 nan 8.240 nan 0.000 0.540 203 V N 3.430 123.344 119.914 0.001 0.000 2.417 203 V HA 0.753 4.873 4.120 0.000 0.000 0.291 203 V C 0.101 176.162 176.094 -0.056 0.000 1.024 203 V CA -0.540 61.718 62.300 -0.070 0.000 0.861 203 V CB 1.199 32.918 31.823 -0.173 0.000 0.985 203 V HN 1.164 nan 8.190 nan 0.000 0.436 204 S N 1.729 117.396 115.700 -0.055 0.000 2.661 204 S HA 0.370 4.840 4.470 0.000 0.000 0.268 204 S C 0.119 174.702 174.600 -0.029 0.000 1.162 204 S CA -0.672 57.509 58.200 -0.033 0.000 0.817 204 S CB 1.557 64.746 63.200 -0.019 0.000 1.141 204 S HN 0.412 nan 8.310 nan 0.000 0.477 205 D N 2.014 122.403 120.400 -0.018 0.000 2.126 205 D HA -0.115 4.525 4.640 0.000 0.000 0.190 205 D C 2.176 178.468 176.300 -0.014 0.000 1.001 205 D CA 2.462 56.454 54.000 -0.013 0.000 0.841 205 D CB -0.613 40.182 40.800 -0.008 0.000 0.949 205 D HN 0.681 nan 8.370 nan 0.000 0.446 206 S N -1.452 114.240 115.700 -0.014 0.000 2.489 206 S HA 0.037 4.507 4.470 0.000 0.000 0.228 206 S C 1.279 175.868 174.600 -0.018 0.000 0.995 206 S CA 0.203 58.394 58.200 -0.014 0.000 0.934 206 S CB 0.332 63.525 63.200 -0.012 0.000 0.771 206 S HN 0.017 nan 8.310 nan 0.000 0.522 207 S N 3.381 119.068 115.700 -0.023 0.000 2.128 207 S HA 0.430 4.900 4.470 0.000 0.000 0.157 207 S C -2.793 171.785 174.600 -0.038 0.000 1.650 207 S CA -1.561 56.622 58.200 -0.028 0.000 1.269 207 S CB 0.609 63.794 63.200 -0.026 0.000 1.227 207 S HN 0.307 nan 8.310 nan 0.000 0.405 208 P HA 0.202 nan 4.420 nan 0.000 0.274 208 P C 0.804 178.117 177.300 0.021 0.000 1.256 208 P CA -0.281 62.799 63.100 -0.034 0.000 0.795 208 P CB 0.522 32.225 31.700 0.004 0.000 1.038 209 H N 0.371 119.529 119.070 0.146 0.000 2.321 209 H HA -0.129 4.427 4.556 0.000 0.000 0.295 209 H C 1.861 177.283 175.328 0.157 0.000 1.102 209 H CA 1.645 57.840 56.048 0.246 0.000 1.266 209 H CB -0.435 29.550 29.762 0.370 0.000 1.363 209 H HN 0.270 nan 8.280 nan 0.000 0.492 210 I N 0.432 121.139 120.570 0.228 0.000 2.286 210 I HA -0.179 3.991 4.170 0.000 0.000 0.248 210 I C 2.721 178.857 176.117 0.032 0.000 1.115 210 I CA 1.029 62.411 61.300 0.136 0.000 1.392 210 I CB -1.303 36.745 38.000 0.080 0.000 1.065 210 I HN 0.123 nan 8.210 nan 0.000 0.418 211 A N 1.299 124.121 122.820 0.003 0.000 1.898 211 A HA -0.190 4.130 4.320 0.000 0.000 0.216 211 A C 2.109 179.646 177.584 -0.079 0.000 1.181 211 A CA 1.621 53.630 52.037 -0.047 0.000 0.620 211 A CB -0.603 18.374 19.000 -0.038 0.000 0.819 211 A HN 0.399 nan 8.150 nan 0.000 0.442 212 N N 0.352 118.991 118.700 -0.101 0.000 2.084 212 N HA -0.113 4.627 4.740 0.000 0.000 0.190 212 N C 1.678 176.982 175.510 -0.344 0.000 1.030 212 N CA 1.706 54.588 53.050 -0.280 0.000 0.849 212 N CB -0.520 37.684 38.487 -0.472 0.000 1.012 212 N HN 0.565 nan 8.380 nan 0.000 0.423 213 I N 0.791 121.234 120.570 -0.212 0.000 2.226 213 I HA -0.172 3.998 4.170 0.000 0.000 0.245 213 I C 2.480 178.594 176.117 -0.004 0.000 1.100 213 I CA 1.248 62.494 61.300 -0.090 0.000 1.374 213 I CB -0.764 37.301 38.000 0.109 0.000 1.057 213 I HN 0.140 nan 8.210 nan 0.000 0.413 214 G N 0.974 109.778 108.800 0.006 0.000 2.514 214 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 214 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 214 G C 1.793 176.653 174.900 -0.068 0.000 1.198 214 G CA 0.724 45.774 45.100 -0.084 0.000 0.780 214 G HN 0.299 nan 8.290 nan 0.000 0.565 215 R N -0.288 120.170 120.500 -0.070 0.000 2.091 215 R HA 0.049 4.389 4.340 0.000 0.000 0.238 215 R C 2.703 178.971 176.300 -0.052 0.000 1.136 215 R CA 0.954 57.028 56.100 -0.044 0.000 0.959 215 R CB -0.554 29.712 30.300 -0.057 0.000 0.856 215 R HN 0.325 nan 8.270 nan 0.000 0.437 216 L N 0.232 121.397 121.223 -0.097 0.000 1.989 216 L HA -0.222 4.118 4.340 0.000 0.000 0.211 216 L C 2.395 179.215 176.870 -0.083 0.000 1.071 216 L CA 1.264 56.048 54.840 -0.093 0.000 0.749 216 L CB -0.344 41.634 42.059 -0.136 0.000 0.890 216 L HN 0.049 nan 8.230 nan 0.000 0.431 217 V N -0.332 119.506 119.914 -0.126 0.000 2.343 217 V HA -0.317 3.803 4.120 0.000 0.000 0.247 217 V C 2.415 178.409 176.094 -0.166 0.000 1.051 217 V CA 2.087 64.220 62.300 -0.278 0.000 1.036 217 V CB -0.495 31.095 31.823 -0.388 0.000 0.654 217 V HN 0.533 nan 8.190 nan 0.000 0.451 218 E N 0.130 120.308 120.200 -0.036 0.000 2.031 218 E HA -0.274 4.076 4.350 0.000 0.000 0.193 218 E C 1.891 178.513 176.600 0.038 0.000 0.994 218 E CA 1.736 58.196 56.400 0.099 0.000 0.800 218 E CB -0.121 29.707 29.700 0.214 0.000 0.752 218 E HN 0.598 nan 8.360 nan 0.000 0.447 219 D N 0.326 120.741 120.400 0.026 0.000 2.104 219 D HA -0.213 4.427 4.640 0.000 0.000 0.194 219 D C 1.920 178.242 176.300 0.036 0.000 0.994 219 D CA 1.451 55.468 54.000 0.027 0.000 0.830 219 D CB -0.374 40.434 40.800 0.013 0.000 0.959 219 D HN 0.229 nan 8.370 nan 0.000 0.452 220 M N 0.780 120.401 119.600 0.036 0.000 2.108 220 M HA -0.156 4.324 4.480 0.000 0.000 0.261 220 M C 1.844 178.225 176.300 0.136 0.000 1.066 220 M CA 1.681 57.029 55.300 0.080 0.000 1.107 220 M CB -0.160 32.500 32.600 0.101 0.000 1.356 220 M HN -0.028 nan 8.290 nan 0.000 0.406 221 E N -0.900 119.391 120.200 0.153 0.000 2.112 221 E HA -0.163 4.187 4.350 0.000 0.000 0.190 221 E C 1.607 178.294 176.600 0.145 0.000 0.979 221 E CA 0.941 57.492 56.400 0.251 0.000 0.814 221 E CB 0.013 29.905 29.700 0.321 0.000 0.762 221 E HN 0.539 nan 8.360 nan 0.000 0.460 222 N N 1.093 119.816 118.700 0.039 0.000 2.104 222 N HA -0.195 4.545 4.740 0.000 0.000 0.190 222 N C 1.577 177.128 175.510 0.067 0.000 1.024 222 N CA 1.166 54.231 53.050 0.025 0.000 0.853 222 N CB -0.234 38.263 38.487 0.017 0.000 1.008 222 N HN 0.092 nan 8.380 nan 0.000 0.424 223 K N 0.689 121.130 120.400 0.068 0.000 2.032 223 K HA 0.005 4.325 4.320 0.000 0.000 0.209 223 K C 1.932 178.575 176.600 0.072 0.000 1.048 223 K CA 1.038 57.363 56.287 0.063 0.000 0.927 223 K CB -0.174 32.359 32.500 0.054 0.000 0.712 223 K HN 0.099 nan 8.250 nan 0.000 0.441 224 I N 0.564 121.188 120.570 0.091 0.000 2.315 224 I HA -0.249 3.921 4.170 0.000 0.000 0.248 224 I C 2.688 178.852 176.117 0.080 0.000 1.117 224 I CA 0.881 62.221 61.300 0.067 0.000 1.404 224 I CB -0.270 37.766 38.000 0.060 0.000 1.071 224 I HN 0.258 nan 8.210 nan 0.000 0.419 225 R N 0.540 121.144 120.500 0.174 0.000 2.083 225 R HA -0.221 4.119 4.340 0.000 0.000 0.237 225 R C 2.466 178.847 176.300 0.136 0.000 1.137 225 R CA 2.109 58.351 56.100 0.238 0.000 0.951 225 R CB -0.341 30.112 30.300 0.254 0.000 0.851 225 R HN 0.224 nan 8.270 nan 0.000 0.434 226 S N -0.670 115.091 115.700 0.101 0.000 2.368 226 S HA -0.115 4.355 4.470 0.000 0.000 0.225 226 S C 1.720 176.362 174.600 0.069 0.000 1.030 226 S CA 1.938 60.187 58.200 0.081 0.000 0.999 226 S CB -0.243 62.996 63.200 0.064 0.000 0.844 226 S HN 0.530 nan 8.310 nan 0.000 0.459 227 T N 2.602 117.187 114.554 0.051 0.000 2.821 227 T HA 0.083 4.433 4.350 0.000 0.000 0.267 227 T C 1.732 176.448 174.700 0.026 0.000 1.046 227 T CA 1.202 63.322 62.100 0.033 0.000 1.139 227 T CB -0.325 68.555 68.868 0.020 0.000 0.871 227 T HN 0.307 nan 8.240 nan 0.000 0.454 228 L N 1.436 122.658 121.223 -0.002 0.000 2.046 228 L HA -0.121 4.219 4.340 0.000 0.000 0.208 228 L C 2.711 179.560 176.870 -0.035 0.000 1.077 228 L CA 1.232 56.032 54.840 -0.066 0.000 0.747 228 L CB -0.652 41.254 42.059 -0.254 0.000 0.896 228 L HN 0.384 nan 8.230 nan 0.000 0.432 229 N N 0.140 118.884 118.700 0.072 0.000 2.104 229 N HA -0.232 4.508 4.740 0.000 0.000 0.190 229 N C 1.710 177.335 175.510 0.192 0.000 1.024 229 N CA 1.520 54.712 53.050 0.237 0.000 0.853 229 N CB 0.119 38.743 38.487 0.229 0.000 1.008 229 N HN 0.449 nan 8.380 nan 0.000 0.424 230 E N 0.103 120.368 120.200 0.108 0.000 2.047 230 E HA -0.124 4.226 4.350 0.000 0.000 0.191 230 E C 2.101 178.727 176.600 0.044 0.000 0.987 230 E CA 0.784 57.232 56.400 0.080 0.000 0.799 230 E CB 0.118 29.851 29.700 0.055 0.000 0.752 230 E HN 0.373 nan 8.360 nan 0.000 0.449 231 I N 0.167 120.750 120.570 0.023 0.000 2.193 231 I HA -0.217 3.953 4.170 0.000 0.000 0.240 231 I C 2.145 178.201 176.117 -0.102 0.000 1.084 231 I CA 1.500 62.784 61.300 -0.027 0.000 1.365 231 I CB -1.135 36.853 38.000 -0.019 0.000 1.064 231 I HN 0.126 nan 8.210 nan 0.000 0.410 232 Y N 0.402 120.469 120.300 -0.389 0.000 2.163 232 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 232 Y C 2.390 177.951 175.900 -0.565 0.000 1.136 232 Y CA 1.792 59.500 58.100 -0.655 0.000 1.147 232 Y CB -0.699 37.023 38.460 -1.231 0.000 0.987 232 Y HN 0.034 nan 8.280 nan 0.000 0.509 233 F N -2.464 117.584 119.950 0.165 0.000 2.731 233 F HA 0.279 4.806 4.527 0.000 0.000 0.298 233 F C 2.068 177.903 175.800 0.058 0.000 1.106 233 F CA 0.332 58.391 58.000 0.097 0.000 1.329 233 F CB -0.127 38.925 39.000 0.088 0.000 1.100 233 F HN -0.048 nan 8.300 nan 0.000 0.592 234 G N 0.098 108.988 108.800 0.151 0.000 2.760 234 G HA2 -0.046 3.914 3.960 0.000 0.000 0.214 234 G HA3 -0.046 3.914 3.960 0.000 0.000 0.214 234 G C 1.400 176.324 174.900 0.041 0.000 1.212 234 G CA 0.148 45.304 45.100 0.093 0.000 0.858 234 G HN -0.025 nan 8.290 nan 0.000 0.611 235 K N 0.651 121.055 120.400 0.007 0.000 2.002 235 K HA -0.086 4.234 4.320 0.000 0.000 0.209 235 K C 2.817 179.393 176.600 -0.039 0.000 1.048 235 K CA 2.284 58.559 56.287 -0.021 0.000 0.930 235 K CB -0.868 31.609 32.500 -0.039 0.000 0.714 235 K HN 0.392 nan 8.250 nan 0.000 0.438 236 T N -1.465 113.043 114.554 -0.077 0.000 2.833 236 T HA -0.118 4.232 4.350 0.000 0.000 0.269 236 T C 1.925 176.605 174.700 -0.033 0.000 1.054 236 T CA 1.425 63.473 62.100 -0.088 0.000 1.135 236 T CB -0.210 68.559 68.868 -0.165 0.000 0.869 236 T HN 0.078 nan 8.240 nan 0.000 0.466 237 K N 1.524 121.927 120.400 0.004 0.000 2.057 237 K HA -0.074 4.246 4.320 0.000 0.000 0.206 237 K C 1.877 178.491 176.600 0.024 0.000 1.050 237 K CA 1.594 57.903 56.287 0.036 0.000 0.935 237 K CB -0.691 31.857 32.500 0.081 0.000 0.715 237 K HN 0.299 nan 8.250 nan 0.000 0.439 238 D N 0.243 120.654 120.400 0.018 0.000 2.149 238 D HA -0.145 4.495 4.640 0.000 0.000 0.198 238 D C 1.888 178.190 176.300 0.002 0.000 0.990 238 D CA 1.246 55.254 54.000 0.012 0.000 0.839 238 D CB -0.114 40.693 40.800 0.010 0.000 0.948 238 D HN 0.284 nan 8.370 nan 0.000 0.460 239 I N 0.250 120.815 120.570 -0.008 0.000 2.179 239 I HA -0.227 3.943 4.170 0.000 0.000 0.242 239 I C 2.435 178.547 176.117 -0.008 0.000 1.088 239 I CA 0.565 61.857 61.300 -0.014 0.000 1.357 239 I CB -0.216 37.767 38.000 -0.028 0.000 1.051 239 I HN -0.114 nan 8.210 nan 0.000 0.409 240 V N 1.364 121.275 119.914 -0.005 0.000 2.287 240 V HA -0.313 3.807 4.120 0.000 0.000 0.248 240 V C 2.112 178.210 176.094 0.007 0.000 1.053 240 V CA 2.128 64.429 62.300 0.002 0.000 1.027 240 V CB -0.889 30.940 31.823 0.009 0.000 0.646 240 V HN 0.466 nan 8.190 nan 0.000 0.447 241 N N 0.766 119.472 118.700 0.011 0.000 2.348 241 N HA -0.105 4.635 4.740 0.000 0.000 0.185 241 N C 1.608 177.123 175.510 0.008 0.000 1.019 241 N CA 1.485 54.542 53.050 0.012 0.000 0.880 241 N CB -0.435 38.062 38.487 0.016 0.000 0.965 241 N HN 0.564 nan 8.380 nan 0.000 0.437 242 G N -0.560 108.243 108.800 0.004 0.000 3.088 242 G HA2 0.119 4.079 3.960 0.000 0.000 0.217 242 G HA3 0.119 4.079 3.960 0.000 0.000 0.217 242 G C 1.474 176.374 174.900 0.001 0.000 1.159 242 G CA -0.298 44.803 45.100 0.002 0.000 0.760 242 G HN 0.152 nan 8.290 nan 0.000 0.550 243 L N -0.266 120.957 121.223 0.001 0.000 1.970 243 L HA 0.037 4.377 4.340 0.000 0.000 0.212 243 L C 1.963 178.833 176.870 0.001 0.000 1.071 243 L CA 1.260 56.099 54.840 -0.001 0.000 0.751 243 L CB -0.161 41.898 42.059 -0.000 0.000 0.889 243 L HN 0.165 nan 8.230 nan 0.000 0.432 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.340 4.340 0.000 0.000 0.208 244 R CA 0.000 56.103 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