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 2zur_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVXHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKH 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 S N 1.327 117.023 115.700 -0.008 0.000 2.906 2 S HA -0.033 4.436 4.470 -0.002 0.000 0.234 2 S C 1.332 175.924 174.600 -0.014 0.000 0.973 2 S CA 0.638 58.833 58.200 -0.008 0.000 1.036 2 S CB -0.585 62.613 63.200 -0.002 0.000 0.798 2 S HN 0.727 nan 8.310 nan 0.000 0.498 3 Q N 1.387 121.176 119.800 -0.018 0.000 2.369 3 Q HA -0.022 4.317 4.340 -0.002 0.000 0.206 3 Q C 1.830 177.813 176.000 -0.028 0.000 0.963 3 Q CA 1.379 57.170 55.803 -0.020 0.000 0.894 3 Q CB -0.667 28.059 28.738 -0.019 0.000 0.965 3 Q HN 0.927 nan 8.270 nan 0.000 0.475 4 I N -3.074 117.472 120.570 -0.039 0.000 4.323 4 I HA 0.288 4.457 4.170 -0.002 0.000 0.328 4 I C 0.892 176.971 176.117 -0.063 0.000 1.310 4 I CA -0.747 60.520 61.300 -0.055 0.000 1.186 4 I CB 0.235 38.191 38.000 -0.073 0.000 1.130 4 I HN -0.116 nan 8.210 nan 0.000 0.411 5 R N 3.113 123.584 120.500 -0.048 0.000 2.484 5 R HA 0.125 4.464 4.340 -0.002 0.000 0.293 5 R C -0.457 175.835 176.300 -0.013 0.000 1.023 5 R CA 0.522 56.602 56.100 -0.033 0.000 1.037 5 R CB 0.318 30.625 30.300 0.012 0.000 0.951 5 R HN 0.525 nan 8.270 nan 0.000 0.418 6 Q N 3.812 123.606 119.800 -0.011 0.000 2.280 6 Q HA 0.057 4.396 4.340 -0.002 0.000 0.259 6 Q C -0.944 175.075 176.000 0.031 0.000 0.964 6 Q CA -0.413 55.391 55.803 0.001 0.000 0.844 6 Q CB 1.162 29.885 28.738 -0.025 0.000 1.334 6 Q HN 0.936 nan 8.270 nan 0.000 0.423 7 N N 2.964 121.690 118.700 0.044 0.000 2.747 7 N HA -0.263 4.476 4.740 -0.002 0.000 0.249 7 N C -1.760 173.821 175.510 0.118 0.000 1.107 7 N CA 0.517 53.600 53.050 0.055 0.000 0.707 7 N CB -0.346 38.166 38.487 0.041 0.000 1.054 7 N HN 0.569 nan 8.380 nan 0.000 0.555 8 Y N 1.596 121.870 120.300 -0.044 0.000 2.447 8 Y HA 0.346 4.895 4.550 -0.001 0.000 0.325 8 Y C 0.157 176.031 175.900 -0.044 0.000 0.976 8 Y CA -0.502 57.569 58.100 -0.049 0.000 1.280 8 Y CB 0.506 38.926 38.460 -0.066 0.000 1.104 8 Y HN 0.190 nan 8.280 nan 0.000 0.486 9 S N 1.379 116.910 115.700 -0.283 0.000 2.593 9 S HA 0.068 4.537 4.470 -0.002 0.000 0.269 9 S C 1.339 175.748 174.600 -0.318 0.000 1.334 9 S CA 0.066 58.128 58.200 -0.231 0.000 1.015 9 S CB 1.172 64.268 63.200 -0.174 0.000 0.912 9 S HN 0.779 nan 8.310 nan 0.000 0.541 10 T N -0.506 113.939 114.554 -0.182 0.000 2.833 10 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 10 T C 1.228 175.825 174.700 -0.172 0.000 1.054 10 T CA 1.470 63.477 62.100 -0.156 0.000 1.135 10 T CB -0.669 68.146 68.868 -0.087 0.000 0.869 10 T HN 0.693 nan 8.240 nan 0.000 0.466 11 E N 0.936 121.039 120.200 -0.161 0.000 2.051 11 E HA -0.013 4.336 4.350 -0.002 0.000 0.192 11 E C 2.396 178.893 176.600 -0.173 0.000 0.991 11 E CA 0.936 57.255 56.400 -0.135 0.000 0.799 11 E CB -0.639 28.999 29.700 -0.104 0.000 0.748 11 E HN 0.344 nan 8.360 nan 0.000 0.449 12 V N 1.028 120.783 119.914 -0.264 0.000 2.307 12 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 12 V C 2.371 178.259 176.094 -0.343 0.000 1.045 12 V CA 2.049 64.164 62.300 -0.309 0.000 1.024 12 V CB -0.440 31.136 31.823 -0.411 0.000 0.651 12 V HN 0.333 nan 8.190 nan 0.000 0.449 13 E N 0.401 120.299 120.200 -0.502 0.000 2.070 13 E HA -0.283 4.066 4.350 -0.002 0.000 0.197 13 E C 2.197 178.723 176.600 -0.122 0.000 1.004 13 E CA 1.724 57.965 56.400 -0.264 0.000 0.805 13 E CB -0.249 29.335 29.700 -0.193 0.000 0.744 13 E HN 0.558 nan 8.360 nan 0.000 0.451 14 A N 1.088 123.834 122.820 -0.124 0.000 1.902 14 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 14 A C 2.402 179.947 177.584 -0.065 0.000 1.181 14 A CA 1.857 53.845 52.037 -0.080 0.000 0.623 14 A CB -0.762 18.196 19.000 -0.070 0.000 0.818 14 A HN 0.439 nan 8.150 nan 0.000 0.443 15 A N -0.650 122.127 122.820 -0.072 0.000 1.930 15 A HA 0.047 4.367 4.320 -0.002 0.000 0.217 15 A C 2.202 179.766 177.584 -0.033 0.000 1.175 15 A CA 1.639 53.649 52.037 -0.044 0.000 0.627 15 A CB -0.800 18.172 19.000 -0.047 0.000 0.815 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 V N 0.703 120.590 119.914 -0.046 0.000 2.343 16 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 16 V C 2.174 178.245 176.094 -0.039 0.000 1.051 16 V CA 2.327 64.607 62.300 -0.033 0.000 1.036 16 V CB -1.128 30.692 31.823 -0.005 0.000 0.654 16 V HN 0.661 nan 8.190 nan 0.000 0.451 17 N N -0.303 118.362 118.700 -0.059 0.000 2.120 17 N HA -0.220 4.520 4.740 -0.002 0.000 0.188 17 N C 2.070 177.559 175.510 -0.036 0.000 1.024 17 N CA 1.253 54.250 53.050 -0.088 0.000 0.852 17 N CB -0.217 38.202 38.487 -0.114 0.000 1.003 17 N HN 0.369 nan 8.380 nan 0.000 0.424 18 R N 1.213 121.706 120.500 -0.012 0.000 2.083 18 R HA -0.086 4.253 4.340 -0.002 0.000 0.237 18 R C 2.081 178.419 176.300 0.063 0.000 1.137 18 R CA 1.039 57.152 56.100 0.022 0.000 0.951 18 R CB -0.280 30.029 30.300 0.015 0.000 0.851 18 R HN 0.243 nan 8.270 nan 0.000 0.434 19 L N 0.248 121.509 121.223 0.064 0.000 2.083 19 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 19 L C 2.421 179.418 176.870 0.211 0.000 1.083 19 L CA 0.955 55.877 54.840 0.137 0.000 0.752 19 L CB -0.223 41.875 42.059 0.066 0.000 0.899 19 L HN 0.126 nan 8.230 nan 0.000 0.433 20 V N 0.079 120.060 119.914 0.112 0.000 2.287 20 V HA -0.347 3.773 4.120 -0.002 0.000 0.248 20 V C 2.167 178.386 176.094 0.209 0.000 1.053 20 V CA 2.335 64.722 62.300 0.145 0.000 1.027 20 V CB -0.720 31.137 31.823 0.057 0.000 0.646 20 V HN 0.541 nan 8.190 nan 0.000 0.447 21 N N -0.286 118.506 118.700 0.155 0.000 2.104 21 N HA -0.187 4.552 4.740 -0.002 0.000 0.190 21 N C 1.644 177.252 175.510 0.162 0.000 1.024 21 N CA 1.331 54.475 53.050 0.157 0.000 0.853 21 N CB -0.219 38.335 38.487 0.112 0.000 1.008 21 N HN 0.326 nan 8.380 nan 0.000 0.424 22 L N -0.471 120.849 121.223 0.162 0.000 2.046 22 L HA -0.115 4.225 4.340 -0.002 0.000 0.208 22 L C 1.522 178.462 176.870 0.117 0.000 1.077 22 L CA 1.580 56.493 54.840 0.122 0.000 0.747 22 L CB -0.725 41.396 42.059 0.104 0.000 0.896 22 L HN 0.290 nan 8.230 nan 0.000 0.432 23 Y N -0.982 119.387 120.300 0.115 0.000 2.200 23 Y HA -0.192 4.357 4.550 -0.002 0.000 0.290 23 Y C 2.337 178.323 175.900 0.144 0.000 1.137 23 Y CA 1.500 59.687 58.100 0.146 0.000 1.163 23 Y CB -0.301 38.269 38.460 0.183 0.000 0.988 23 Y HN 0.102 nan 8.280 nan 0.000 0.518 24 L N -0.797 120.595 121.223 0.282 0.000 2.093 24 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 24 L C 2.548 179.522 176.870 0.172 0.000 1.085 24 L CA 1.322 56.284 54.840 0.203 0.000 0.755 24 L CB -0.427 41.737 42.059 0.175 0.000 0.904 24 L HN 0.086 nan 8.230 nan 0.000 0.435 25 R N 0.385 120.979 120.500 0.157 0.000 2.091 25 R HA -0.177 4.163 4.340 -0.002 0.000 0.238 25 R C 2.341 178.695 176.300 0.091 0.000 1.136 25 R CA 1.599 57.790 56.100 0.151 0.000 0.959 25 R CB -0.311 30.051 30.300 0.102 0.000 0.856 25 R HN 0.335 nan 8.270 nan 0.000 0.437 26 A N -0.556 122.274 122.820 0.017 0.000 1.902 26 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 26 A C 2.197 179.766 177.584 -0.024 0.000 1.181 26 A CA 1.865 53.833 52.037 -0.114 0.000 0.623 26 A CB -0.950 17.972 19.000 -0.130 0.000 0.818 26 A HN 0.461 nan 8.150 nan 0.000 0.443 27 S N -1.908 113.888 115.700 0.159 0.000 2.370 27 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 27 S C 1.955 176.709 174.600 0.256 0.000 1.033 27 S CA 1.700 60.045 58.200 0.243 0.000 1.011 27 S CB -0.529 62.800 63.200 0.215 0.000 0.852 27 S HN 0.608 nan 8.310 nan 0.000 0.457 28 Y N 2.406 122.744 120.300 0.063 0.000 2.181 28 Y HA -0.045 4.504 4.550 -0.002 0.000 0.288 28 Y C 2.675 178.594 175.900 0.031 0.000 1.146 28 Y CA 1.761 59.899 58.100 0.062 0.000 1.164 28 Y CB -1.242 37.251 38.460 0.055 0.000 0.982 28 Y HN 0.276 nan 8.280 nan 0.000 0.515 29 T N -0.117 114.434 114.554 -0.006 0.000 2.720 29 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 29 T C 1.613 176.112 174.700 -0.335 0.000 1.037 29 T CA 1.944 63.903 62.100 -0.235 0.000 1.144 29 T CB -0.577 68.064 68.868 -0.379 0.000 0.864 29 T HN 0.306 nan 8.240 nan 0.000 0.444 30 Y N 0.696 120.931 120.300 -0.108 0.000 2.293 30 Y HA 0.093 4.642 4.550 -0.001 0.000 0.291 30 Y C 2.088 177.986 175.900 -0.003 0.000 1.137 30 Y CA -0.256 57.769 58.100 -0.124 0.000 1.202 30 Y CB -0.824 37.624 38.460 -0.021 0.000 0.990 30 Y HN 0.108 nan 8.280 nan 0.000 0.537 31 L N -0.803 120.573 121.223 0.255 0.000 2.012 31 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 31 L C 2.620 179.703 176.870 0.355 0.000 1.073 31 L CA 2.151 57.191 54.840 0.333 0.000 0.748 31 L CB -1.086 41.208 42.059 0.392 0.000 0.891 31 L HN 0.183 nan 8.230 nan 0.000 0.431 32 S N -1.041 114.785 115.700 0.210 0.000 2.356 32 S HA -0.171 4.298 4.470 -0.002 0.000 0.223 32 S C 2.078 176.807 174.600 0.216 0.000 1.032 32 S CA 1.583 59.936 58.200 0.255 0.000 1.005 32 S CB -0.438 62.914 63.200 0.254 0.000 0.867 32 S HN 0.463 nan 8.310 nan 0.000 0.449 33 L N 0.910 122.003 121.223 -0.217 0.000 2.012 33 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 33 L C 2.819 179.841 176.870 0.254 0.000 1.073 33 L CA 1.412 55.996 54.840 -0.427 0.000 0.748 33 L CB -1.040 40.388 42.059 -1.052 0.000 0.891 33 L HN 0.505 nan 8.230 nan 0.000 0.431 34 G N -0.647 108.311 108.800 0.263 0.000 2.459 34 G HA2 -0.288 3.672 3.960 -0.002 0.000 0.217 34 G HA3 -0.288 3.672 3.960 -0.002 0.000 0.217 34 G C 1.356 176.347 174.900 0.152 0.000 1.183 34 G CA 0.681 45.935 45.100 0.256 0.000 0.776 34 G HN 0.231 nan 8.290 nan 0.000 0.552 35 F N -0.593 119.512 119.950 0.258 0.000 2.293 35 F HA 0.061 4.587 4.527 -0.001 0.000 0.300 35 F C 2.264 178.195 175.800 0.219 0.000 1.086 35 F CA 0.747 58.875 58.000 0.213 0.000 1.375 35 F CB -0.398 38.705 39.000 0.171 0.000 1.045 35 F HN 0.243 nan 8.300 nan 0.000 0.516 36 Y N -0.400 120.067 120.300 0.278 0.000 2.181 36 Y HA -0.258 4.291 4.550 -0.002 0.000 0.288 36 Y C 1.841 177.720 175.900 -0.036 0.000 1.146 36 Y CA 1.513 59.681 58.100 0.113 0.000 1.164 36 Y CB -0.841 37.705 38.460 0.142 0.000 0.982 36 Y HN -0.002 nan 8.280 nan 0.000 0.515 37 F N 0.179 120.217 119.950 0.146 0.000 2.604 37 F HA -0.036 4.490 4.527 -0.001 0.000 0.298 37 F C 1.890 177.686 175.800 -0.007 0.000 1.131 37 F CA 1.464 59.486 58.000 0.036 0.000 1.457 37 F CB -0.366 38.761 39.000 0.212 0.000 1.095 37 F HN 0.150 nan 8.300 nan 0.000 0.574 38 D N -0.192 120.283 120.400 0.125 0.000 2.348 38 D HA -0.015 4.624 4.640 -0.002 0.000 0.211 38 D C 0.757 177.091 176.300 0.056 0.000 0.998 38 D CA 0.118 54.168 54.000 0.083 0.000 0.873 38 D CB 0.146 40.986 40.800 0.067 0.000 0.925 38 D HN 0.018 nan 8.370 nan 0.000 0.524 39 R N 0.988 121.477 120.500 -0.019 0.000 2.640 39 R HA 0.005 4.344 4.340 -0.002 0.000 0.270 39 R C 1.423 177.702 176.300 -0.034 0.000 1.024 39 R CA 0.625 56.700 56.100 -0.041 0.000 1.085 39 R CB 0.467 30.674 30.300 -0.155 0.000 0.963 39 R HN 0.332 nan 8.270 nan 0.000 0.426 40 D N 2.055 122.452 120.400 -0.005 0.000 2.263 40 D HA -0.183 4.456 4.640 -0.002 0.000 0.208 40 D C 0.327 176.620 176.300 -0.011 0.000 0.971 40 D CA 1.131 55.133 54.000 0.003 0.000 0.867 40 D CB 0.024 40.832 40.800 0.014 0.000 0.929 40 D HN 0.606 nan 8.370 nan 0.000 0.492 41 D N 0.297 120.675 120.400 -0.036 0.000 2.325 41 D HA 0.021 4.660 4.640 -0.002 0.000 0.225 41 D C 1.479 177.737 176.300 -0.070 0.000 1.096 41 D CA -0.212 53.765 54.000 -0.039 0.000 0.844 41 D CB 0.676 41.458 40.800 -0.030 0.000 0.925 41 D HN 0.260 nan 8.370 nan 0.000 0.513 42 V N -0.018 119.834 119.914 -0.105 0.000 3.278 42 V HA 0.414 4.533 4.120 -0.002 0.000 0.215 42 V C 0.852 176.953 176.094 0.012 0.000 1.287 42 V CA 0.266 62.486 62.300 -0.134 0.000 1.302 42 V CB -0.545 30.992 31.823 -0.477 0.000 1.228 42 V HN 0.309 nan 8.190 nan 0.000 0.523 43 A N 1.037 123.871 122.820 0.023 0.000 2.475 43 A HA -0.188 4.131 4.320 -0.002 0.000 0.295 43 A C -0.241 177.423 177.584 0.134 0.000 1.457 43 A CA 0.815 52.898 52.037 0.077 0.000 0.734 43 A CB -1.995 17.041 19.000 0.059 0.000 1.118 43 A HN 0.493 nan 8.150 nan 0.000 0.400 44 L N 0.174 121.514 121.223 0.194 0.000 2.433 44 L HA 0.347 4.686 4.340 -0.002 0.000 0.256 44 L C 1.260 178.198 176.870 0.114 0.000 1.063 44 L CA -0.204 54.741 54.840 0.175 0.000 0.922 44 L CB 1.353 43.567 42.059 0.258 0.000 1.238 44 L HN 0.604 nan 8.230 nan 0.000 0.466 45 E N 2.206 122.439 120.200 0.055 0.000 2.077 45 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 45 E C 1.950 178.552 176.600 0.003 0.000 0.989 45 E CA 1.970 58.388 56.400 0.031 0.000 0.800 45 E CB 0.105 29.808 29.700 0.005 0.000 0.746 45 E HN 0.628 nan 8.360 nan 0.000 0.452 46 G N 0.530 109.291 108.800 -0.066 0.000 2.450 46 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.220 46 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.220 46 G C 0.832 175.666 174.900 -0.110 0.000 1.130 46 G CA 1.045 46.076 45.100 -0.115 0.000 0.760 46 G HN 0.205 nan 8.290 nan 0.000 0.557 50 F N 1.098 120.900 119.950 -0.248 0.000 2.069 50 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 50 F C 1.391 176.921 175.800 -0.450 0.000 1.113 50 F CA 2.090 59.842 58.000 -0.414 0.000 1.214 50 F CB -0.420 38.220 39.000 -0.600 0.000 0.978 50 F HN 0.200 nan 8.300 nan 0.000 0.474 51 F N 0.172 120.039 119.950 -0.138 0.000 2.259 51 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 51 F C 2.508 178.162 175.800 -0.244 0.000 1.088 51 F CA 1.183 59.040 58.000 -0.237 0.000 1.358 51 F CB -1.056 37.967 39.000 0.038 0.000 1.040 51 F HN -0.110 nan 8.300 nan 0.000 0.505 52 R N 1.267 121.744 120.500 -0.037 0.000 2.081 52 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 52 R C 2.302 178.495 176.300 -0.179 0.000 1.131 52 R CA 1.995 58.046 56.100 -0.082 0.000 0.960 52 R CB -1.037 29.192 30.300 -0.118 0.000 0.856 52 R HN 0.325 nan 8.270 nan 0.000 0.436 53 E N 0.701 120.691 120.200 -0.349 0.000 2.077 53 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 53 E C 2.116 178.517 176.600 -0.333 0.000 0.989 53 E CA 1.560 57.743 56.400 -0.362 0.000 0.800 53 E CB -0.812 28.600 29.700 -0.480 0.000 0.746 53 E HN 0.473 nan 8.360 nan 0.000 0.452 54 L N -0.293 120.637 121.223 -0.487 0.000 2.093 54 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 54 L C 3.150 179.866 176.870 -0.257 0.000 1.085 54 L CA 0.974 55.467 54.840 -0.578 0.000 0.755 54 L CB -0.374 40.945 42.059 -1.234 0.000 0.904 54 L HN 0.455 nan 8.230 nan 0.000 0.435 55 A N -0.016 122.764 122.820 -0.067 0.000 1.908 55 A HA -0.289 4.030 4.320 -0.002 0.000 0.218 55 A C 2.279 179.919 177.584 0.093 0.000 1.181 55 A CA 2.087 54.217 52.037 0.155 0.000 0.627 55 A CB -0.537 18.574 19.000 0.185 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.445 56 E N -0.164 120.043 120.200 0.011 0.000 2.047 56 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 56 E C 1.909 178.519 176.600 0.016 0.000 0.987 56 E CA 1.328 57.734 56.400 0.010 0.000 0.799 56 E CB -0.180 29.501 29.700 -0.032 0.000 0.752 56 E HN 0.746 nan 8.360 nan 0.000 0.449 57 E N 0.166 120.352 120.200 -0.024 0.000 2.077 57 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 57 E C 2.161 178.821 176.600 0.100 0.000 0.989 57 E CA 0.944 57.339 56.400 -0.009 0.000 0.800 57 E CB 0.076 29.731 29.700 -0.075 0.000 0.746 57 E HN 0.099 nan 8.360 nan 0.000 0.452 58 K N 0.693 121.193 120.400 0.166 0.000 2.057 58 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 58 K C 2.079 178.876 176.600 0.329 0.000 1.050 58 K CA 0.799 57.285 56.287 0.331 0.000 0.935 58 K CB -0.347 32.338 32.500 0.309 0.000 0.715 58 K HN 0.067 nan 8.250 nan 0.000 0.439 59 R N 1.669 122.294 120.500 0.208 0.000 2.081 59 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 59 R C 1.899 178.283 176.300 0.139 0.000 1.131 59 R CA 1.647 57.847 56.100 0.167 0.000 0.960 59 R CB 0.011 30.379 30.300 0.115 0.000 0.856 59 R HN 0.260 nan 8.270 nan 0.000 0.436 60 E N -0.909 119.350 120.200 0.099 0.000 2.110 60 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 60 E C 1.908 178.541 176.600 0.056 0.000 0.988 60 E CA 1.125 57.556 56.400 0.052 0.000 0.804 60 E CB -0.218 29.482 29.700 -0.000 0.000 0.745 60 E HN 0.598 nan 8.360 nan 0.000 0.458 61 G N 1.280 110.136 108.800 0.094 0.000 2.421 61 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 61 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 61 G C 1.711 176.663 174.900 0.086 0.000 1.171 61 G CA 0.917 46.056 45.100 0.064 0.000 0.775 61 G HN 0.357 nan 8.290 nan 0.000 0.543 62 A N 0.885 123.783 122.820 0.130 0.000 1.908 62 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 62 A C 2.169 179.841 177.584 0.147 0.000 1.181 62 A CA 2.077 54.200 52.037 0.143 0.000 0.627 62 A CB -0.463 18.677 19.000 0.234 0.000 0.818 62 A HN 0.456 nan 8.150 nan 0.000 0.445 63 E N -0.686 119.598 120.200 0.140 0.000 2.110 63 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 63 E C 2.351 179.030 176.600 0.132 0.000 0.988 63 E CA 1.066 57.540 56.400 0.124 0.000 0.804 63 E CB -0.137 29.617 29.700 0.089 0.000 0.745 63 E HN 0.526 nan 8.360 nan 0.000 0.458 64 R N 0.301 120.899 120.500 0.164 0.000 2.081 64 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 64 R C 2.448 178.982 176.300 0.391 0.000 1.131 64 R CA 0.968 57.222 56.100 0.257 0.000 0.960 64 R CB -0.349 30.096 30.300 0.242 0.000 0.856 64 R HN 0.187 nan 8.270 nan 0.000 0.436 65 L N 0.585 122.021 121.223 0.355 0.000 2.042 65 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 65 L C 2.379 179.272 176.870 0.039 0.000 1.076 65 L CA 1.274 56.219 54.840 0.175 0.000 0.749 65 L CB -0.388 41.683 42.059 0.019 0.000 0.893 65 L HN 0.196 nan 8.230 nan 0.000 0.432 66 L N -0.379 120.884 121.223 0.067 0.000 2.056 66 L HA -0.217 4.122 4.340 -0.002 0.000 0.207 66 L C 2.714 179.593 176.870 0.014 0.000 1.078 66 L CA 1.218 56.080 54.840 0.035 0.000 0.749 66 L CB -0.476 41.648 42.059 0.109 0.000 0.901 66 L HN 0.249 nan 8.230 nan 0.000 0.433 67 K N 0.096 120.521 120.400 0.042 0.000 2.057 67 K HA -0.244 4.075 4.320 -0.002 0.000 0.207 67 K C 2.283 178.856 176.600 -0.044 0.000 1.049 67 K CA 1.455 57.754 56.287 0.019 0.000 0.931 67 K CB -0.091 32.443 32.500 0.056 0.000 0.714 67 K HN 0.151 nan 8.250 nan 0.000 0.440 68 M N 1.295 120.841 119.600 -0.090 0.000 2.117 68 M HA -0.212 4.267 4.480 -0.002 0.000 0.262 68 M C 2.136 178.260 176.300 -0.292 0.000 1.065 68 M CA 1.833 56.965 55.300 -0.279 0.000 1.114 68 M CB -0.503 31.627 32.600 -0.784 0.000 1.361 68 M HN 0.224 nan 8.290 nan 0.000 0.408 69 Q N 1.009 120.684 119.800 -0.208 0.000 2.045 69 Q HA -0.211 4.128 4.340 -0.002 0.000 0.206 69 Q C 1.606 177.488 176.000 -0.196 0.000 0.991 69 Q CA 2.567 58.270 55.803 -0.166 0.000 0.851 69 Q CB -0.332 28.362 28.738 -0.074 0.000 0.911 69 Q HN 0.530 nan 8.270 nan 0.000 0.418 70 N N -0.238 118.383 118.700 -0.132 0.000 2.188 70 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 70 N C 1.628 177.045 175.510 -0.155 0.000 1.018 70 N CA 1.368 54.350 53.050 -0.112 0.000 0.858 70 N CB -0.171 38.282 38.487 -0.057 0.000 0.989 70 N HN 0.437 nan 8.380 nan 0.000 0.426 71 Q N -0.067 119.628 119.800 -0.175 0.000 2.170 71 Q HA 0.006 4.345 4.340 -0.002 0.000 0.203 71 Q C 1.332 177.157 176.000 -0.292 0.000 0.976 71 Q CA 0.908 56.597 55.803 -0.191 0.000 0.858 71 Q CB 0.116 28.759 28.738 -0.159 0.000 0.907 71 Q HN 0.192 nan 8.270 nan 0.000 0.433 72 R N -0.978 119.254 120.500 -0.447 0.000 2.297 72 R HA 0.074 4.413 4.340 -0.002 0.000 0.197 72 R C 1.152 177.168 176.300 -0.472 0.000 0.943 72 R CA 0.843 56.556 56.100 -0.645 0.000 1.038 72 R CB 0.430 29.926 30.300 -1.341 0.000 0.957 72 R HN 0.442 nan 8.270 nan 0.000 0.484 73 G N 0.007 108.628 108.800 -0.298 0.000 2.157 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.239 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.239 73 G C 0.528 175.392 174.900 -0.061 0.000 0.982 73 G CA 0.039 45.052 45.100 -0.145 0.000 0.650 73 G HN 0.598 nan 8.290 nan 0.000 0.527 74 G N -0.792 107.966 108.800 -0.069 0.000 2.616 74 G HA2 0.558 4.517 3.960 -0.002 0.000 0.268 74 G HA3 0.558 4.517 3.960 -0.002 0.000 0.268 74 G C -0.129 174.782 174.900 0.019 0.000 1.213 74 G CA -0.545 44.625 45.100 0.117 0.000 0.926 74 G HN 0.313 nan 8.290 nan 0.000 0.523 75 R N -0.137 120.374 120.500 0.018 0.000 2.439 75 R HA 0.493 4.832 4.340 -0.002 0.000 0.310 75 R C 0.052 176.308 176.300 -0.073 0.000 0.955 75 R CA -0.747 55.339 56.100 -0.024 0.000 0.853 75 R CB 1.324 31.615 30.300 -0.014 0.000 1.171 75 R HN 0.660 nan 8.270 nan 0.000 0.449 76 A N 3.522 126.273 122.820 -0.115 0.000 2.520 76 A HA 0.262 4.581 4.320 -0.002 0.000 0.245 76 A C -0.375 177.011 177.584 -0.329 0.000 1.072 76 A CA 0.050 51.916 52.037 -0.284 0.000 0.761 76 A CB 0.122 18.933 19.000 -0.314 0.000 1.004 76 A HN 0.491 nan 8.150 nan 0.000 0.499 77 L N 3.489 124.450 121.223 -0.437 0.000 2.406 77 L HA 0.689 5.028 4.340 -0.002 0.000 0.272 77 L C -1.397 175.245 176.870 -0.379 0.000 0.980 77 L CA -0.274 54.398 54.840 -0.280 0.000 0.831 77 L CB 1.067 43.050 42.059 -0.127 0.000 1.253 77 L HN 0.569 nan 8.230 nan 0.000 0.406 78 F N 3.316 123.276 119.950 0.017 0.000 2.399 78 F HA 0.671 5.197 4.527 -0.002 0.000 0.334 78 F C 0.512 176.322 175.800 0.018 0.000 1.097 78 F CA -0.314 57.698 58.000 0.019 0.000 1.076 78 F CB 1.379 40.388 39.000 0.015 0.000 1.162 78 F HN 0.395 nan 8.300 nan 0.000 0.495 79 Q N 0.844 120.765 119.800 0.202 0.000 2.445 79 Q HA 0.291 4.630 4.340 -0.002 0.000 0.281 79 Q C -1.054 175.016 176.000 0.116 0.000 1.101 79 Q CA -1.010 54.867 55.803 0.123 0.000 0.833 79 Q CB 1.417 30.203 28.738 0.080 0.000 1.416 79 Q HN 0.508 nan 8.270 nan 0.000 0.451 80 D N 1.026 121.474 120.400 0.080 0.000 2.478 80 D HA 0.018 4.658 4.640 -0.002 0.000 0.234 80 D C -0.330 176.018 176.300 0.079 0.000 1.154 80 D CA 0.202 54.242 54.000 0.067 0.000 0.874 80 D CB 0.532 41.365 40.800 0.056 0.000 1.198 80 D HN 0.107 nan 8.370 nan 0.000 0.455 81 L N 2.568 123.836 121.223 0.074 0.000 2.276 81 L HA 0.126 4.465 4.340 -0.002 0.000 0.286 81 L C 0.218 177.182 176.870 0.156 0.000 1.024 81 L CA -0.435 54.466 54.840 0.101 0.000 0.826 81 L CB 0.911 42.993 42.059 0.039 0.000 1.211 81 L HN 0.286 nan 8.230 nan 0.000 0.422 82 Q N 4.086 123.975 119.800 0.148 0.000 2.373 82 Q HA 0.209 4.548 4.340 -0.002 0.000 0.255 82 Q C -0.415 175.701 176.000 0.193 0.000 0.980 82 Q CA -0.494 55.392 55.803 0.138 0.000 0.882 82 Q CB 0.786 29.573 28.738 0.082 0.000 1.249 82 Q HN 0.614 nan 8.270 nan 0.000 0.438 83 K N 1.800 122.279 120.400 0.132 0.000 2.276 83 K HA 0.307 4.626 4.320 -0.002 0.000 0.259 83 K C -2.368 174.185 176.600 -0.077 0.000 1.001 83 K CA -1.314 54.972 56.287 -0.002 0.000 0.927 83 K CB -0.276 32.205 32.500 -0.032 0.000 0.969 83 K HN 0.337 nan 8.250 nan 0.000 0.490 84 P HA -0.002 nan 4.420 nan 0.000 0.269 84 P C -0.074 177.203 177.300 -0.038 0.000 1.217 84 P CA -0.196 62.881 63.100 -0.039 0.000 0.783 84 P CB 0.646 32.388 31.700 0.071 0.000 0.898 85 S N -0.912 114.801 115.700 0.020 0.000 2.447 85 S HA -0.062 4.407 4.470 -0.002 0.000 0.233 85 S C 0.649 175.069 174.600 -0.301 0.000 1.006 85 S CA 1.018 59.165 58.200 -0.089 0.000 0.957 85 S CB -0.211 62.979 63.200 -0.016 0.000 0.773 85 S HN 0.488 nan 8.310 nan 0.000 0.507 86 Q N 0.174 119.585 119.800 -0.648 0.000 2.423 86 Q HA 0.358 4.697 4.340 -0.002 0.000 0.278 86 Q C -0.482 174.952 176.000 -0.943 0.000 1.097 86 Q CA -0.547 54.650 55.803 -1.011 0.000 0.809 86 Q CB 1.534 29.218 28.738 -1.756 0.000 1.391 86 Q HN 0.011 nan 8.270 nan 0.000 0.428 87 D N 0.462 120.455 120.400 -0.679 0.000 2.277 87 D HA -0.021 4.619 4.640 -0.002 0.000 0.209 87 D C 0.046 176.038 176.300 -0.513 0.000 0.970 87 D CA 0.912 54.647 54.000 -0.441 0.000 0.874 87 D CB 0.849 41.504 40.800 -0.243 0.000 0.982 87 D HN 0.550 nan 8.370 nan 0.000 0.504 88 E N -1.020 118.755 120.200 -0.709 0.000 2.266 88 E HA 0.326 4.675 4.350 -0.002 0.000 0.268 88 E C -0.864 175.100 176.600 -1.060 0.000 0.879 88 E CA -0.873 55.089 56.400 -0.730 0.000 0.762 88 E CB 0.601 30.156 29.700 -0.241 0.000 1.199 88 E HN -0.065 nan 8.360 nan 0.000 0.422 89 W N 2.868 123.365 121.300 -1.338 0.000 3.005 89 W HA 0.494 5.153 4.660 -0.001 0.000 0.374 89 W C 1.035 177.307 176.519 -0.412 0.000 1.076 89 W CA 0.287 57.152 57.345 -0.801 0.000 1.794 89 W CB 0.910 29.929 29.460 -0.734 0.000 1.113 89 W HN 1.097 nan 8.180 nan 0.000 0.584 90 G N 1.133 109.841 108.800 -0.153 0.000 2.527 90 G HA2 -0.337 3.623 3.960 -0.002 0.000 0.268 90 G HA3 -0.337 3.623 3.960 -0.002 0.000 0.268 90 G C 0.416 175.495 174.900 0.298 0.000 1.175 90 G CA 0.408 45.577 45.100 0.115 0.000 0.962 90 G HN 0.262 nan 8.290 nan 0.000 0.560 91 T N -2.782 111.941 114.554 0.282 0.000 2.847 91 T HA 0.566 4.915 4.350 -0.002 0.000 0.279 91 T C 1.633 176.630 174.700 0.495 0.000 0.984 91 T CA 0.994 63.302 62.100 0.348 0.000 0.988 91 T CB 1.057 70.052 68.868 0.210 0.000 1.040 91 T HN 1.012 nan 8.240 nan 0.000 0.528 92 T N 0.914 115.743 114.554 0.459 0.000 2.699 92 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 92 T C 1.812 176.623 174.700 0.185 0.000 1.036 92 T CA 1.432 63.712 62.100 0.299 0.000 1.147 92 T CB -0.494 68.434 68.868 0.100 0.000 0.862 92 T HN 0.474 nan 8.240 nan 0.000 0.446 93 L N 1.830 123.120 121.223 0.113 0.000 2.012 93 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 93 L C 1.903 178.847 176.870 0.123 0.000 1.073 93 L CA 1.915 56.787 54.840 0.055 0.000 0.748 93 L CB -0.902 41.172 42.059 0.025 0.000 0.891 93 L HN 0.109 nan 8.230 nan 0.000 0.431 94 D N -0.075 120.427 120.400 0.170 0.000 2.104 94 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 94 D C 2.154 178.594 176.300 0.232 0.000 0.994 94 D CA 1.678 55.785 54.000 0.178 0.000 0.830 94 D CB -0.230 40.676 40.800 0.177 0.000 0.959 94 D HN 0.521 nan 8.370 nan 0.000 0.452 95 A N 0.644 123.662 122.820 0.329 0.000 1.902 95 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 95 A C 2.161 179.936 177.584 0.319 0.000 1.181 95 A CA 1.663 53.895 52.037 0.326 0.000 0.623 95 A CB -0.476 18.864 19.000 0.566 0.000 0.818 95 A HN 0.143 nan 8.150 nan 0.000 0.443 96 M N -0.149 119.652 119.600 0.336 0.000 2.175 96 M HA -0.047 4.432 4.480 -0.002 0.000 0.264 96 M C 1.816 178.246 176.300 0.216 0.000 1.063 96 M CA 1.669 57.155 55.300 0.309 0.000 1.119 96 M CB -0.385 32.296 32.600 0.136 0.000 1.377 96 M HN 0.369 nan 8.290 nan 0.000 0.415 97 K N -0.541 119.953 120.400 0.156 0.000 2.026 97 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 97 K C 1.979 178.653 176.600 0.124 0.000 1.048 97 K CA 1.520 57.878 56.287 0.118 0.000 0.929 97 K CB -0.469 32.087 32.500 0.094 0.000 0.713 97 K HN 0.431 nan 8.250 nan 0.000 0.439 98 A N 1.402 124.305 122.820 0.138 0.000 1.940 98 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 98 A C 2.336 179.965 177.584 0.075 0.000 1.176 98 A CA 1.924 54.029 52.037 0.114 0.000 0.631 98 A CB -0.665 18.437 19.000 0.169 0.000 0.814 98 A HN 0.362 nan 8.150 nan 0.000 0.446 99 A N -0.192 122.711 122.820 0.140 0.000 1.898 99 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 99 A C 2.109 179.825 177.584 0.219 0.000 1.181 99 A CA 1.432 53.618 52.037 0.249 0.000 0.620 99 A CB -0.552 18.796 19.000 0.580 0.000 0.819 99 A HN 0.483 nan 8.150 nan 0.000 0.442 100 I N -0.500 120.181 120.570 0.185 0.000 2.226 100 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 100 I C 2.360 178.531 176.117 0.090 0.000 1.100 100 I CA 1.046 62.425 61.300 0.132 0.000 1.374 100 I CB -0.248 37.816 38.000 0.107 0.000 1.057 100 I HN 0.155 nan 8.210 nan 0.000 0.413 101 V N 0.694 120.654 119.914 0.076 0.000 2.287 101 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 101 V C 2.389 178.504 176.094 0.034 0.000 1.053 101 V CA 1.882 64.212 62.300 0.050 0.000 1.027 101 V CB -0.584 31.267 31.823 0.048 0.000 0.646 101 V HN 0.378 nan 8.190 nan 0.000 0.447 102 L N 0.151 121.388 121.223 0.023 0.000 2.017 102 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 102 L C 2.467 179.338 176.870 0.002 0.000 1.073 102 L CA 1.986 56.814 54.840 -0.021 0.000 0.745 102 L CB -0.888 41.106 42.059 -0.109 0.000 0.894 102 L HN 0.268 nan 8.230 nan 0.000 0.432 103 E N 0.119 120.355 120.200 0.060 0.000 2.106 103 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 103 E C 2.202 178.827 176.600 0.042 0.000 0.984 103 E CA 1.126 57.563 56.400 0.063 0.000 0.806 103 E CB -0.193 29.572 29.700 0.108 0.000 0.750 103 E HN 0.569 nan 8.360 nan 0.000 0.458 104 K N 0.426 120.852 120.400 0.044 0.000 2.097 104 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 104 K C 2.358 178.975 176.600 0.027 0.000 1.049 104 K CA 1.208 57.517 56.287 0.037 0.000 0.933 104 K CB -0.067 32.455 32.500 0.036 0.000 0.717 104 K HN -0.078 nan 8.250 nan 0.000 0.442 105 S N 1.255 116.964 115.700 0.016 0.000 2.383 105 S HA -0.055 4.414 4.470 -0.002 0.000 0.227 105 S C 1.871 176.473 174.600 0.005 0.000 1.026 105 S CA 0.945 59.151 58.200 0.009 0.000 0.981 105 S CB -0.139 63.059 63.200 -0.002 0.000 0.818 105 S HN 0.188 nan 8.310 nan 0.000 0.472 106 L N 1.592 122.803 121.223 -0.021 0.000 2.027 106 L HA -0.124 4.215 4.340 -0.002 0.000 0.206 106 L C 2.472 179.376 176.870 0.056 0.000 1.074 106 L CA 1.113 55.929 54.840 -0.040 0.000 0.745 106 L CB -0.671 41.272 42.059 -0.193 0.000 0.898 106 L HN 0.423 nan 8.230 nan 0.000 0.433 107 N N -0.198 118.538 118.700 0.061 0.000 2.069 107 N HA -0.290 4.449 4.740 -0.002 0.000 0.191 107 N C 1.986 177.537 175.510 0.069 0.000 1.031 107 N CA 1.460 54.559 53.050 0.081 0.000 0.852 107 N CB 0.108 38.633 38.487 0.063 0.000 1.018 107 N HN 0.214 nan 8.380 nan 0.000 0.423 108 Q N 0.898 120.728 119.800 0.050 0.000 2.124 108 Q HA -0.027 4.312 4.340 -0.002 0.000 0.202 108 Q C 1.789 177.821 176.000 0.053 0.000 0.977 108 Q CA 1.836 57.666 55.803 0.044 0.000 0.850 108 Q CB -0.489 28.269 28.738 0.033 0.000 0.901 108 Q HN 0.445 nan 8.270 nan 0.000 0.429 109 A N -0.131 122.726 122.820 0.060 0.000 1.933 109 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 109 A C 2.095 179.730 177.584 0.085 0.000 1.175 109 A CA 1.332 53.411 52.037 0.070 0.000 0.628 109 A CB -0.695 18.353 19.000 0.080 0.000 0.814 109 A HN 0.446 nan 8.150 nan 0.000 0.444 110 L N -0.728 120.560 121.223 0.109 0.000 2.046 110 L HA -0.171 4.169 4.340 -0.002 0.000 0.208 110 L C 2.544 179.478 176.870 0.106 0.000 1.077 110 L CA 1.041 55.947 54.840 0.109 0.000 0.747 110 L CB -0.513 41.633 42.059 0.146 0.000 0.896 110 L HN 0.375 nan 8.230 nan 0.000 0.432 111 L N -0.590 120.683 121.223 0.084 0.000 2.046 111 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 111 L C 2.231 179.158 176.870 0.095 0.000 1.077 111 L CA 1.024 55.909 54.840 0.074 0.000 0.747 111 L CB -0.652 41.429 42.059 0.038 0.000 0.896 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 D N 0.040 120.483 120.400 0.072 0.000 2.144 112 D HA -0.183 4.456 4.640 -0.002 0.000 0.199 112 D C 2.059 178.395 176.300 0.060 0.000 0.984 112 D CA 1.075 55.110 54.000 0.058 0.000 0.834 112 D CB -0.136 40.689 40.800 0.042 0.000 0.955 112 D HN 0.140 nan 8.370 nan 0.000 0.465 113 L N 0.437 121.700 121.223 0.067 0.000 2.056 113 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 113 L C 2.187 179.096 176.870 0.064 0.000 1.078 113 L CA 1.700 56.569 54.840 0.048 0.000 0.749 113 L CB -0.667 41.415 42.059 0.038 0.000 0.901 113 L HN 0.130 nan 8.230 nan 0.000 0.433 114 H N -0.221 118.863 119.070 0.023 0.000 2.352 114 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 114 H C 1.919 177.259 175.328 0.020 0.000 1.097 114 H CA 1.677 57.742 56.048 0.028 0.000 1.311 114 H CB 0.195 29.975 29.762 0.031 0.000 1.377 114 H HN 0.466 nan 8.280 nan 0.000 0.504 115 A N 1.071 123.989 122.820 0.164 0.000 1.902 115 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 115 A C 2.573 180.168 177.584 0.018 0.000 1.181 115 A CA 1.344 53.441 52.037 0.099 0.000 0.623 115 A CB -0.805 18.246 19.000 0.085 0.000 0.818 115 A HN 0.418 nan 8.150 nan 0.000 0.443 116 L N 0.140 121.365 121.223 0.003 0.000 2.017 116 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 116 L C 2.402 179.240 176.870 -0.054 0.000 1.073 116 L CA 2.431 57.256 54.840 -0.025 0.000 0.745 116 L CB -1.097 40.944 42.059 -0.029 0.000 0.894 116 L HN 0.292 nan 8.230 nan 0.000 0.432 117 G N -1.821 106.932 108.800 -0.078 0.000 2.418 117 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 117 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 117 G C 1.712 176.544 174.900 -0.113 0.000 1.158 117 G CA 0.943 45.982 45.100 -0.102 0.000 0.771 117 G HN 0.478 nan 8.290 nan 0.000 0.545 118 S N 0.725 116.335 115.700 -0.150 0.000 2.356 118 S HA -0.009 4.460 4.470 -0.002 0.000 0.223 118 S C 2.743 177.318 174.600 -0.041 0.000 1.032 118 S CA 1.697 59.840 58.200 -0.095 0.000 1.005 118 S CB -0.487 62.682 63.200 -0.052 0.000 0.867 118 S HN 0.559 nan 8.310 nan 0.000 0.449 119 A N 0.748 123.550 122.820 -0.030 0.000 1.933 119 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 119 A C 2.064 179.632 177.584 -0.026 0.000 1.175 119 A CA 1.266 53.291 52.037 -0.020 0.000 0.628 119 A CB -0.472 18.518 19.000 -0.016 0.000 0.814 119 A HN 0.566 nan 8.150 nan 0.000 0.444 120 Q N -1.368 118.409 119.800 -0.038 0.000 2.444 120 Q HA 0.311 4.650 4.340 -0.002 0.000 0.206 120 Q C 0.691 176.675 176.000 -0.027 0.000 0.948 120 Q CA 0.642 56.421 55.803 -0.039 0.000 0.946 120 Q CB -0.273 28.429 28.738 -0.060 0.000 1.027 120 Q HN 0.928 nan 8.270 nan 0.000 0.513 121 A N 2.184 124.990 122.820 -0.023 0.000 2.610 121 A HA -0.180 4.140 4.320 -0.002 0.000 0.299 121 A C -0.223 177.360 177.584 -0.001 0.000 1.487 121 A CA 0.919 52.949 52.037 -0.012 0.000 0.743 121 A CB -1.660 17.337 19.000 -0.004 0.000 1.070 121 A HN 0.245 nan 8.150 nan 0.000 0.439 122 D N 0.091 120.487 120.400 -0.008 0.000 2.460 122 D HA 0.384 5.023 4.640 -0.002 0.000 0.268 122 D C -0.833 175.484 176.300 0.028 0.000 1.153 122 D CA -1.448 52.568 54.000 0.027 0.000 0.929 122 D CB 0.784 41.604 40.800 0.032 0.000 1.015 122 D HN 0.278 nan 8.370 nan 0.000 0.502 123 P HA -0.157 nan 4.420 nan 0.000 0.221 123 P C 1.408 178.749 177.300 0.069 0.000 1.150 123 P CA 0.733 63.855 63.100 0.036 0.000 0.800 123 P CB 0.267 31.993 31.700 0.043 0.000 0.787 124 H N 0.580 119.671 119.070 0.035 0.000 2.321 124 H HA -0.081 4.474 4.556 -0.002 0.000 0.300 124 H C 1.875 177.261 175.328 0.096 0.000 1.087 124 H CA 0.963 57.044 56.048 0.056 0.000 1.319 124 H CB -0.490 29.289 29.762 0.028 0.000 1.379 124 H HN -0.055 nan 8.280 nan 0.000 0.501 125 L N 1.349 122.661 121.223 0.148 0.000 1.989 125 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 125 L C 3.218 180.141 176.870 0.088 0.000 1.071 125 L CA 2.127 57.042 54.840 0.125 0.000 0.749 125 L CB -1.779 40.348 42.059 0.114 0.000 0.890 125 L HN 0.587 nan 8.230 nan 0.000 0.431 126 C N 0.154 119.441 119.300 -0.022 0.000 2.398 126 C HA -0.291 4.169 4.460 -0.002 0.000 0.276 126 C C 2.499 177.539 174.990 0.084 0.000 1.222 126 C CA 1.942 60.911 59.018 -0.081 0.000 1.746 126 C CB -1.271 26.335 27.740 -0.223 0.000 2.039 126 C HN 0.703 nan 8.230 nan 0.000 0.470 127 D N -1.035 119.381 120.400 0.026 0.000 2.104 127 D HA -0.194 4.445 4.640 -0.002 0.000 0.194 127 D C 1.871 178.149 176.300 -0.036 0.000 0.994 127 D CA 1.631 55.624 54.000 -0.012 0.000 0.830 127 D CB -0.459 40.309 40.800 -0.054 0.000 0.959 127 D HN 0.614 nan 8.370 nan 0.000 0.452 128 F N 0.654 120.492 119.950 -0.187 0.000 2.126 128 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 128 F C 1.863 177.696 175.800 0.054 0.000 1.096 128 F CA 1.329 59.263 58.000 -0.110 0.000 1.255 128 F CB -0.207 38.727 39.000 -0.110 0.000 0.997 128 F HN 0.021 nan 8.300 nan 0.000 0.479 129 L N 0.326 121.618 121.223 0.115 0.000 2.056 129 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 129 L C 2.985 179.893 176.870 0.063 0.000 1.078 129 L CA 1.505 56.401 54.840 0.093 0.000 0.749 129 L CB -1.590 40.586 42.059 0.196 0.000 0.901 129 L HN 0.357 nan 8.230 nan 0.000 0.433 130 E N 0.127 120.351 120.200 0.041 0.000 2.031 130 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 130 E C 2.224 178.747 176.600 -0.129 0.000 0.994 130 E CA 1.876 58.265 56.400 -0.018 0.000 0.800 130 E CB -0.974 28.729 29.700 0.004 0.000 0.752 130 E HN 0.461 nan 8.360 nan 0.000 0.447 131 S N -0.194 115.336 115.700 -0.283 0.000 2.382 131 S HA -0.113 4.357 4.470 -0.002 0.000 0.228 131 S C 1.463 175.690 174.600 -0.623 0.000 1.027 131 S CA 1.226 59.106 58.200 -0.533 0.000 0.991 131 S CB -0.153 62.544 63.200 -0.839 0.000 0.823 131 S HN 0.769 nan 8.310 nan 0.000 0.469 132 H N -2.355 116.576 119.070 -0.231 0.000 3.233 132 H HA 0.375 4.930 4.556 -0.002 0.000 0.263 132 H C 0.293 175.260 175.328 -0.602 0.000 1.168 132 H CA -0.148 55.654 56.048 -0.411 0.000 1.159 132 H CB 0.323 29.740 29.762 -0.574 0.000 1.593 132 H HN 0.377 nan 8.280 nan 0.000 0.580 133 F N -0.450 119.426 119.950 -0.123 0.000 2.334 133 F HA 0.162 4.688 4.527 -0.001 0.000 0.269 133 F C 2.067 177.868 175.800 0.002 0.000 0.879 133 F CA -0.019 57.957 58.000 -0.040 0.000 1.102 133 F CB 0.117 39.090 39.000 -0.046 0.000 1.032 133 F HN -0.122 nan 8.300 nan 0.000 0.782 134 L N 0.254 121.574 121.223 0.162 0.000 2.017 134 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 134 L C 1.887 178.781 176.870 0.040 0.000 1.073 134 L CA 2.003 56.896 54.840 0.089 0.000 0.745 134 L CB -0.472 41.603 42.059 0.028 0.000 0.894 134 L HN 0.150 nan 8.230 nan 0.000 0.432 135 D N -0.239 120.164 120.400 0.005 0.000 2.183 135 D HA -0.160 4.479 4.640 -0.002 0.000 0.203 135 D C 1.992 178.287 176.300 -0.009 0.000 0.969 135 D CA 0.834 54.828 54.000 -0.011 0.000 0.842 135 D CB 0.243 41.025 40.800 -0.029 0.000 0.957 135 D HN 0.149 nan 8.370 nan 0.000 0.484 136 E N 0.197 120.388 120.200 -0.017 0.000 2.085 136 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 136 E C 1.832 178.439 176.600 0.012 0.000 0.994 136 E CA 1.011 57.397 56.400 -0.025 0.000 0.801 136 E CB -0.148 29.508 29.700 -0.074 0.000 0.743 136 E HN 0.200 nan 8.360 nan 0.000 0.453 137 E N 0.009 120.242 120.200 0.055 0.000 2.047 137 E HA -0.094 4.256 4.350 -0.002 0.000 0.191 137 E C 1.995 178.622 176.600 0.044 0.000 0.987 137 E CA 0.584 57.030 56.400 0.076 0.000 0.799 137 E CB -0.250 29.525 29.700 0.125 0.000 0.752 137 E HN 0.079 nan 8.360 nan 0.000 0.449 138 V N 1.001 120.934 119.914 0.031 0.000 2.287 138 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 138 V C 2.216 178.313 176.094 0.005 0.000 1.053 138 V CA 2.078 64.387 62.300 0.015 0.000 1.027 138 V CB -0.362 31.464 31.823 0.005 0.000 0.646 138 V HN 0.263 nan 8.190 nan 0.000 0.447 139 K N -0.657 119.742 120.400 -0.002 0.000 2.057 139 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 139 K C 2.086 178.678 176.600 -0.013 0.000 1.049 139 K CA 1.446 57.725 56.287 -0.013 0.000 0.931 139 K CB -0.370 32.117 32.500 -0.020 0.000 0.714 139 K HN 0.275 nan 8.250 nan 0.000 0.440 140 L N 1.563 122.784 121.223 -0.003 0.000 2.027 140 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 140 L C 1.931 178.815 176.870 0.023 0.000 1.074 140 L CA 1.503 56.345 54.840 0.003 0.000 0.745 140 L CB -0.268 41.793 42.059 0.003 0.000 0.898 140 L HN 0.118 nan 8.230 nan 0.000 0.433 141 I N -0.504 120.084 120.570 0.030 0.000 2.286 141 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 141 I C 2.452 178.577 176.117 0.013 0.000 1.115 141 I CA 1.255 62.578 61.300 0.038 0.000 1.392 141 I CB -0.350 37.673 38.000 0.039 0.000 1.065 141 I HN 0.260 nan 8.210 nan 0.000 0.418 142 K N 1.838 122.235 120.400 -0.005 0.000 2.026 142 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 142 K C 2.054 178.617 176.600 -0.062 0.000 1.048 142 K CA 1.754 58.026 56.287 -0.024 0.000 0.929 142 K CB -0.283 32.202 32.500 -0.024 0.000 0.713 142 K HN 0.132 nan 8.250 nan 0.000 0.439 143 K N -0.153 120.197 120.400 -0.084 0.000 2.057 143 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 143 K C 2.078 178.499 176.600 -0.299 0.000 1.049 143 K CA 1.832 57.995 56.287 -0.207 0.000 0.931 143 K CB -0.134 32.279 32.500 -0.144 0.000 0.714 143 K HN 0.178 nan 8.250 nan 0.000 0.440 144 M N -0.079 119.476 119.600 -0.075 0.000 2.159 144 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 144 M C 2.270 178.578 176.300 0.012 0.000 1.063 144 M CA 1.683 57.002 55.300 0.031 0.000 1.110 144 M CB -0.383 32.308 32.600 0.151 0.000 1.374 144 M HN 0.410 nan 8.290 nan 0.000 0.411 145 G N 0.344 109.141 108.800 -0.006 0.000 2.418 145 G HA2 -0.214 3.746 3.960 -0.002 0.000 0.217 145 G HA3 -0.214 3.746 3.960 -0.002 0.000 0.217 145 G C 0.996 175.889 174.900 -0.012 0.000 1.158 145 G CA 1.041 46.141 45.100 -0.000 0.000 0.771 145 G HN 0.339 nan 8.290 nan 0.000 0.545 146 D N 0.313 120.685 120.400 -0.047 0.000 2.104 146 D HA -0.103 4.536 4.640 -0.002 0.000 0.194 146 D C 2.235 178.576 176.300 0.068 0.000 0.994 146 D CA 1.017 55.004 54.000 -0.023 0.000 0.830 146 D CB -0.446 40.312 40.800 -0.071 0.000 0.959 146 D HN 0.267 nan 8.370 nan 0.000 0.452 147 H N 0.431 119.506 119.070 0.008 0.000 2.319 147 H HA -0.021 4.534 4.556 -0.002 0.000 0.299 147 H C 2.492 177.696 175.328 -0.208 0.000 1.092 147 H CA 0.530 56.571 56.048 -0.011 0.000 1.302 147 H CB -0.787 28.956 29.762 -0.031 0.000 1.373 147 H HN 0.142 nan 8.280 nan 0.000 0.497 148 L N -0.065 121.154 121.223 -0.007 0.000 2.013 148 L HA -0.225 4.115 4.340 -0.002 0.000 0.212 148 L C 2.496 179.310 176.870 -0.094 0.000 1.073 148 L CA 1.817 56.611 54.840 -0.075 0.000 0.753 148 L CB -0.637 41.414 42.059 -0.013 0.000 0.890 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 T N -0.683 113.844 114.554 -0.044 0.000 2.720 149 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 149 T C 1.583 176.250 174.700 -0.055 0.000 1.037 149 T CA 1.919 63.998 62.100 -0.035 0.000 1.144 149 T CB -0.339 68.525 68.868 -0.007 0.000 0.864 149 T HN 0.376 nan 8.240 nan 0.000 0.444 150 N N 0.429 119.095 118.700 -0.057 0.000 2.171 150 N HA 0.103 4.842 4.740 -0.002 0.000 0.184 150 N C 1.773 177.155 175.510 -0.213 0.000 1.021 150 N CA 0.727 53.749 53.050 -0.046 0.000 0.854 150 N CB -0.223 38.353 38.487 0.149 0.000 0.994 150 N HN 0.318 nan 8.380 nan 0.000 0.426 151 I N 0.941 121.210 120.570 -0.502 0.000 2.179 151 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 151 I C 2.124 178.105 176.117 -0.226 0.000 1.088 151 I CA 1.299 62.274 61.300 -0.541 0.000 1.357 151 I CB -0.261 37.354 38.000 -0.641 0.000 1.051 151 I HN 0.223 nan 8.210 nan 0.000 0.409 152 Q N 0.369 120.076 119.800 -0.155 0.000 2.084 152 Q HA -0.239 4.100 4.340 -0.002 0.000 0.202 152 Q C 2.259 178.229 176.000 -0.051 0.000 0.978 152 Q CA 1.712 57.468 55.803 -0.077 0.000 0.844 152 Q CB -0.267 28.439 28.738 -0.052 0.000 0.898 152 Q HN 0.526 nan 8.270 nan 0.000 0.426 153 R N 0.377 120.848 120.500 -0.047 0.000 2.189 153 R HA -0.068 4.271 4.340 -0.002 0.000 0.218 153 R C 1.569 177.862 176.300 -0.012 0.000 1.074 153 R CA 0.996 57.084 56.100 -0.020 0.000 0.991 153 R CB -0.179 30.116 30.300 -0.008 0.000 0.883 153 R HN 0.198 nan 8.270 nan 0.000 0.457 154 L N 0.715 121.924 121.223 -0.024 0.000 2.492 154 L HA 0.045 4.384 4.340 -0.002 0.000 0.223 154 L C 1.975 178.847 176.870 0.005 0.000 1.132 154 L CA -0.102 54.739 54.840 0.000 0.000 0.850 154 L CB 0.257 42.323 42.059 0.012 0.000 0.966 154 L HN 0.039 nan 8.230 nan 0.000 0.454 155 V N 0.017 119.925 119.914 -0.009 0.000 2.295 155 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 155 V C 1.986 178.088 176.094 0.013 0.000 1.049 155 V CA 1.493 63.795 62.300 0.003 0.000 1.024 155 V CB -1.336 30.486 31.823 -0.003 0.000 0.648 155 V HN 0.647 nan 8.190 nan 0.000 0.447 156 G N 0.805 109.610 108.800 0.009 0.000 2.627 156 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.312 156 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.312 156 G C 0.897 175.805 174.900 0.013 0.000 1.299 156 G CA 1.360 46.467 45.100 0.012 0.000 0.989 156 G HN 1.171 nan 8.290 nan 0.000 0.547 157 S N -0.903 114.806 115.700 0.015 0.000 2.578 157 S HA 0.402 4.871 4.470 -0.002 0.000 0.231 157 S C 0.652 175.263 174.600 0.018 0.000 0.994 157 S CA 0.789 58.998 58.200 0.015 0.000 0.956 157 S CB 0.621 63.829 63.200 0.012 0.000 0.870 157 S HN 0.745 nan 8.310 nan 0.000 0.494 158 Q N 0.976 120.790 119.800 0.022 0.000 2.965 158 Q HA 0.599 4.938 4.340 -0.002 0.000 0.288 158 Q C 0.740 176.762 176.000 0.037 0.000 0.974 158 Q CA -0.257 55.562 55.803 0.027 0.000 0.849 158 Q CB 1.207 29.961 28.738 0.027 0.000 1.280 158 Q HN 0.389 nan 8.270 nan 0.000 0.441 159 A N 1.152 123.994 122.820 0.037 0.000 1.902 159 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 159 A C 1.972 179.595 177.584 0.065 0.000 1.181 159 A CA 1.924 53.989 52.037 0.046 0.000 0.623 159 A CB -0.677 18.349 19.000 0.043 0.000 0.818 159 A HN 0.707 nan 8.150 nan 0.000 0.443 160 G N -0.001 108.837 108.800 0.062 0.000 2.421 160 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 160 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 160 G C 1.503 176.463 174.900 0.100 0.000 1.171 160 G CA 1.247 46.393 45.100 0.076 0.000 0.775 160 G HN 0.533 nan 8.290 nan 0.000 0.543 161 L N 1.647 122.916 121.223 0.078 0.000 2.012 161 L HA 0.065 4.404 4.340 -0.002 0.000 0.210 161 L C 2.790 179.749 176.870 0.149 0.000 1.073 161 L CA 2.651 57.553 54.840 0.104 0.000 0.748 161 L CB -1.067 41.032 42.059 0.066 0.000 0.891 161 L HN 0.169 nan 8.230 nan 0.000 0.431 162 G N -1.400 107.464 108.800 0.106 0.000 2.422 162 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.218 162 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.218 162 G C 1.522 176.500 174.900 0.130 0.000 1.146 162 G CA 0.810 45.970 45.100 0.100 0.000 0.769 162 G HN 0.562 nan 8.290 nan 0.000 0.547 163 E N -0.866 119.416 120.200 0.138 0.000 2.072 163 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 163 E C 2.034 178.753 176.600 0.197 0.000 0.985 163 E CA 0.685 57.182 56.400 0.161 0.000 0.801 163 E CB -0.281 29.516 29.700 0.162 0.000 0.750 163 E HN 0.511 nan 8.360 nan 0.000 0.452 164 Y N 1.097 121.442 120.300 0.074 0.000 2.097 164 Y HA -0.229 4.320 4.550 -0.001 0.000 0.282 164 Y C 1.911 177.832 175.900 0.035 0.000 1.152 164 Y CA 1.784 59.914 58.100 0.049 0.000 1.136 164 Y CB -0.300 38.181 38.460 0.034 0.000 0.975 164 Y HN 0.030 nan 8.280 nan 0.000 0.498 165 L N -1.287 119.981 121.223 0.074 0.000 2.046 165 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 165 L C 2.361 179.182 176.870 -0.082 0.000 1.077 165 L CA 1.579 56.394 54.840 -0.043 0.000 0.747 165 L CB -0.731 41.373 42.059 0.074 0.000 0.896 165 L HN 0.298 nan 8.230 nan 0.000 0.432 166 F N 0.873 120.745 119.950 -0.131 0.000 2.134 166 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 166 F C 2.658 178.315 175.800 -0.237 0.000 1.097 166 F CA 1.730 59.628 58.000 -0.170 0.000 1.264 166 F CB -0.184 38.725 39.000 -0.152 0.000 1.001 166 F HN 0.071 nan 8.300 nan 0.000 0.479 167 E N 0.421 120.491 120.200 -0.217 0.000 2.077 167 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 167 E C 2.285 178.642 176.600 -0.405 0.000 0.989 167 E CA 0.967 57.170 56.400 -0.329 0.000 0.800 167 E CB -0.096 29.506 29.700 -0.163 0.000 0.746 167 E HN 0.304 nan 8.360 nan 0.000 0.452 168 R N -0.059 120.174 120.500 -0.445 0.000 2.073 168 R HA 0.025 4.364 4.340 -0.002 0.000 0.229 168 R C 2.460 178.560 176.300 -0.334 0.000 1.120 168 R CA 0.732 56.576 56.100 -0.426 0.000 0.967 168 R CB -0.332 29.630 30.300 -0.564 0.000 0.862 168 R HN 0.295 nan 8.270 nan 0.000 0.436 169 L N -0.889 120.134 121.223 -0.334 0.000 2.556 169 L HA 0.113 4.452 4.340 -0.002 0.000 0.226 169 L C 1.563 178.244 176.870 -0.314 0.000 1.089 169 L CA 0.483 55.167 54.840 -0.261 0.000 0.864 169 L CB 0.237 42.192 42.059 -0.174 0.000 1.067 169 L HN 0.065 nan 8.230 nan 0.000 0.477 170 T N -0.619 113.620 114.554 -0.524 0.000 3.087 170 T HA 0.164 4.514 4.350 -0.002 0.000 0.237 170 T C 1.799 176.138 174.700 -0.601 0.000 0.990 170 T CA 0.394 62.119 62.100 -0.626 0.000 1.160 170 T CB 0.299 68.534 68.868 -1.055 0.000 0.923 170 T HN 0.030 nan 8.240 nan 0.000 0.442 171 L N 0.070 120.858 121.223 -0.725 0.000 2.168 171 L HA 0.194 4.533 4.340 -0.002 0.000 0.203 171 L C 0.998 177.677 176.870 -0.319 0.000 1.078 171 L CA 0.497 55.016 54.840 -0.535 0.000 0.780 171 L CB -0.151 41.553 42.059 -0.593 0.000 0.939 171 L HN -0.019 nan 8.230 nan 0.000 0.451 172 K N 1.157 121.368 120.400 -0.315 0.000 2.448 172 K HA 0.131 4.450 4.320 -0.002 0.000 0.278 172 K C 0.270 176.723 176.600 -0.244 0.000 1.009 172 K CA 0.396 56.527 56.287 -0.260 0.000 0.995 172 K CB 0.246 32.606 32.500 -0.234 0.000 0.917 172 K HN 0.231 nan 8.250 nan 0.000 0.481 173 H N 0.000 118.905 119.070 -0.276 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 173 H CA 0.000 55.910 56.048 -0.230 0.000 1.023 173 H CB 0.000 29.584 29.762 -0.296 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496