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 2z5q_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL KHD 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 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 Q N 1.276 121.069 119.800 -0.013 0.000 2.291 3 Q HA 0.027 4.366 4.340 -0.001 0.000 0.206 3 Q C 1.900 177.886 176.000 -0.023 0.000 0.976 3 Q CA 1.759 57.552 55.803 -0.016 0.000 0.875 3 Q CB -0.275 28.453 28.738 -0.016 0.000 0.927 3 Q HN 0.887 nan 8.270 nan 0.000 0.450 4 I N -3.426 117.125 120.570 -0.032 0.000 4.288 4 I HA 0.211 4.381 4.170 -0.001 0.000 0.331 4 I C 0.784 176.870 176.117 -0.052 0.000 1.322 4 I CA -0.530 60.741 61.300 -0.047 0.000 1.149 4 I CB 0.317 38.279 38.000 -0.065 0.000 1.112 4 I HN -0.174 nan 8.210 nan 0.000 0.403 5 R N 3.123 123.602 120.500 -0.036 0.000 2.449 5 R HA 0.195 4.534 4.340 -0.001 0.000 0.296 5 R C -0.494 175.806 176.300 -0.001 0.000 1.047 5 R CA 0.298 56.386 56.100 -0.021 0.000 1.018 5 R CB 0.416 30.730 30.300 0.023 0.000 0.962 5 R HN 0.519 nan 8.270 nan 0.000 0.428 6 Q N 3.988 123.790 119.800 0.003 0.000 2.296 6 Q HA 0.086 4.426 4.340 -0.001 0.000 0.254 6 Q C -1.157 174.868 176.000 0.042 0.000 0.936 6 Q CA -0.526 55.284 55.803 0.010 0.000 0.834 6 Q CB 1.134 29.860 28.738 -0.019 0.000 1.340 6 Q HN 0.855 nan 8.270 nan 0.000 0.428 7 N N 2.381 121.114 118.700 0.055 0.000 2.747 7 N HA -0.257 4.482 4.740 -0.001 0.000 0.249 7 N C -2.184 173.408 175.510 0.136 0.000 1.107 7 N CA 0.958 54.048 53.050 0.067 0.000 0.707 7 N CB -0.990 37.527 38.487 0.050 0.000 1.054 7 N HN 0.594 nan 8.380 nan 0.000 0.555 8 Y N 0.757 121.041 120.300 -0.027 0.000 2.555 8 Y HA 0.464 5.014 4.550 -0.001 0.000 0.326 8 Y C 0.077 175.959 175.900 -0.031 0.000 0.984 8 Y CA -0.727 57.355 58.100 -0.031 0.000 1.298 8 Y CB 0.301 38.736 38.460 -0.043 0.000 1.094 8 Y HN 0.233 nan 8.280 nan 0.000 0.500 9 S N 1.331 116.864 115.700 -0.280 0.000 2.585 9 S HA 0.075 4.544 4.470 -0.001 0.000 0.273 9 S C 1.377 175.785 174.600 -0.320 0.000 1.339 9 S CA 0.059 58.123 58.200 -0.227 0.000 1.028 9 S CB 1.175 64.279 63.200 -0.161 0.000 0.906 9 S HN 0.782 nan 8.310 nan 0.000 0.528 10 T N -1.245 113.199 114.554 -0.182 0.000 2.803 10 T HA -0.211 4.138 4.350 -0.001 0.000 0.269 10 T C 1.402 176.003 174.700 -0.165 0.000 1.052 10 T CA 1.585 63.593 62.100 -0.154 0.000 1.136 10 T CB -0.680 68.135 68.868 -0.088 0.000 0.864 10 T HN 0.796 nan 8.240 nan 0.000 0.467 11 E N 0.394 120.500 120.200 -0.157 0.000 2.047 11 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 11 E C 2.239 178.738 176.600 -0.169 0.000 0.987 11 E CA 0.949 57.270 56.400 -0.132 0.000 0.799 11 E CB -0.113 29.527 29.700 -0.101 0.000 0.752 11 E HN 0.388 nan 8.360 nan 0.000 0.449 12 V N 1.432 121.196 119.914 -0.251 0.000 2.295 12 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 12 V C 2.423 178.325 176.094 -0.319 0.000 1.049 12 V CA 2.258 64.386 62.300 -0.286 0.000 1.024 12 V CB -0.581 31.026 31.823 -0.360 0.000 0.648 12 V HN 0.406 nan 8.190 nan 0.000 0.447 13 E N 0.324 120.232 120.200 -0.485 0.000 2.070 13 E HA -0.289 4.061 4.350 -0.001 0.000 0.197 13 E C 2.188 178.715 176.600 -0.123 0.000 1.004 13 E CA 1.740 57.978 56.400 -0.271 0.000 0.805 13 E CB -0.264 29.306 29.700 -0.216 0.000 0.744 13 E HN 0.563 nan 8.360 nan 0.000 0.451 14 A N 1.049 123.795 122.820 -0.123 0.000 1.902 14 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 14 A C 2.395 179.940 177.584 -0.065 0.000 1.181 14 A CA 1.864 53.852 52.037 -0.081 0.000 0.623 14 A CB -0.750 18.209 19.000 -0.070 0.000 0.818 14 A HN 0.442 nan 8.150 nan 0.000 0.443 15 A N -0.700 122.078 122.820 -0.070 0.000 1.969 15 A HA 0.072 4.391 4.320 -0.001 0.000 0.218 15 A C 2.191 179.754 177.584 -0.034 0.000 1.169 15 A CA 1.589 53.599 52.037 -0.044 0.000 0.635 15 A CB -0.740 18.233 19.000 -0.046 0.000 0.810 15 A HN 0.349 nan 8.150 nan 0.000 0.445 16 V N 1.006 120.894 119.914 -0.045 0.000 2.358 16 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 16 V C 2.263 178.329 176.094 -0.046 0.000 1.047 16 V CA 2.037 64.316 62.300 -0.035 0.000 1.035 16 V CB -0.887 30.934 31.823 -0.002 0.000 0.658 16 V HN 0.551 nan 8.190 nan 0.000 0.452 17 N N 0.227 118.888 118.700 -0.065 0.000 2.166 17 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 17 N C 1.979 177.462 175.510 -0.046 0.000 1.019 17 N CA 1.301 54.292 53.050 -0.098 0.000 0.856 17 N CB -0.322 38.087 38.487 -0.130 0.000 0.993 17 N HN 0.478 nan 8.380 nan 0.000 0.426 18 R N 0.236 120.724 120.500 -0.020 0.000 2.081 18 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 18 R C 2.032 178.364 176.300 0.052 0.000 1.131 18 R CA 0.670 56.779 56.100 0.014 0.000 0.960 18 R CB -0.455 29.851 30.300 0.011 0.000 0.856 18 R HN 0.112 nan 8.270 nan 0.000 0.436 19 L N 0.757 122.011 121.223 0.052 0.000 2.083 19 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 19 L C 2.124 179.103 176.870 0.180 0.000 1.083 19 L CA 1.458 56.368 54.840 0.117 0.000 0.752 19 L CB -0.352 41.738 42.059 0.052 0.000 0.899 19 L HN -0.082 nan 8.230 nan 0.000 0.433 20 V N 0.120 120.086 119.914 0.086 0.000 2.332 20 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 20 V C 2.519 178.729 176.094 0.193 0.000 1.055 20 V CA 2.025 64.397 62.300 0.120 0.000 1.038 20 V CB -0.851 30.997 31.823 0.042 0.000 0.651 20 V HN 0.631 nan 8.190 nan 0.000 0.450 21 N N 0.202 118.989 118.700 0.145 0.000 2.120 21 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 21 N C 1.892 177.496 175.510 0.156 0.000 1.024 21 N CA 1.582 54.722 53.050 0.151 0.000 0.852 21 N CB -0.097 38.453 38.487 0.106 0.000 1.003 21 N HN 0.438 nan 8.380 nan 0.000 0.424 22 L N -0.261 121.052 121.223 0.151 0.000 2.042 22 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 22 L C 2.238 179.179 176.870 0.119 0.000 1.076 22 L CA 1.262 56.171 54.840 0.115 0.000 0.749 22 L CB -0.695 41.419 42.059 0.092 0.000 0.893 22 L HN 0.210 nan 8.230 nan 0.000 0.432 23 Y N -0.051 120.307 120.300 0.097 0.000 2.181 23 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 23 Y C 2.473 178.455 175.900 0.137 0.000 1.146 23 Y CA 1.138 59.316 58.100 0.130 0.000 1.164 23 Y CB -0.149 38.404 38.460 0.154 0.000 0.982 23 Y HN 0.061 nan 8.280 nan 0.000 0.515 24 L N -0.667 120.724 121.223 0.281 0.000 2.083 24 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 24 L C 2.664 179.639 176.870 0.175 0.000 1.083 24 L CA 1.092 56.053 54.840 0.202 0.000 0.752 24 L CB -0.530 41.630 42.059 0.169 0.000 0.899 24 L HN 0.143 nan 8.230 nan 0.000 0.433 25 R N 0.585 121.180 120.500 0.159 0.000 2.091 25 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 25 R C 2.259 178.620 176.300 0.103 0.000 1.136 25 R CA 1.725 57.920 56.100 0.158 0.000 0.959 25 R CB -0.309 30.055 30.300 0.107 0.000 0.856 25 R HN 0.376 nan 8.270 nan 0.000 0.437 26 A N -0.184 122.653 122.820 0.028 0.000 1.877 26 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 26 A C 2.262 179.841 177.584 -0.010 0.000 1.186 26 A CA 1.941 53.917 52.037 -0.103 0.000 0.620 26 A CB -0.790 18.146 19.000 -0.106 0.000 0.822 26 A HN 0.451 nan 8.150 nan 0.000 0.443 27 S N -1.875 113.931 115.700 0.177 0.000 2.359 27 S HA -0.220 4.249 4.470 -0.001 0.000 0.224 27 S C 1.959 176.724 174.600 0.275 0.000 1.035 27 S CA 1.801 60.162 58.200 0.268 0.000 1.018 27 S CB -0.558 62.780 63.200 0.231 0.000 0.876 27 S HN 0.601 nan 8.310 nan 0.000 0.448 28 Y N 2.420 122.767 120.300 0.079 0.000 2.181 28 Y HA -0.075 4.474 4.550 -0.001 0.000 0.288 28 Y C 2.680 178.604 175.900 0.040 0.000 1.146 28 Y CA 1.837 59.981 58.100 0.073 0.000 1.164 28 Y CB -1.266 37.233 38.460 0.064 0.000 0.982 28 Y HN 0.287 nan 8.280 nan 0.000 0.515 29 T N -0.073 114.487 114.554 0.009 0.000 2.684 29 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 29 T C 1.618 176.121 174.700 -0.329 0.000 1.036 29 T CA 2.027 63.995 62.100 -0.220 0.000 1.148 29 T CB -0.617 68.034 68.868 -0.362 0.000 0.863 29 T HN 0.328 nan 8.240 nan 0.000 0.436 30 Y N 0.805 121.043 120.300 -0.103 0.000 2.242 30 Y HA 0.052 4.601 4.550 -0.001 0.000 0.291 30 Y C 2.155 178.052 175.900 -0.004 0.000 1.137 30 Y CA -0.087 57.944 58.100 -0.115 0.000 1.181 30 Y CB -0.947 37.515 38.460 0.003 0.000 0.989 30 Y HN 0.107 nan 8.280 nan 0.000 0.527 31 L N -0.689 120.691 121.223 0.263 0.000 2.012 31 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 31 L C 2.608 179.686 176.870 0.346 0.000 1.073 31 L CA 2.241 57.279 54.840 0.331 0.000 0.748 31 L CB -1.059 41.240 42.059 0.400 0.000 0.891 31 L HN 0.212 nan 8.230 nan 0.000 0.431 32 S N -1.089 114.735 115.700 0.206 0.000 2.355 32 S HA -0.153 4.317 4.470 -0.001 0.000 0.222 32 S C 2.069 176.779 174.600 0.184 0.000 1.031 32 S CA 1.470 59.819 58.200 0.249 0.000 0.993 32 S CB -0.445 62.905 63.200 0.249 0.000 0.859 32 S HN 0.474 nan 8.310 nan 0.000 0.453 33 L N 1.023 122.074 121.223 -0.287 0.000 2.012 33 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 33 L C 2.858 179.829 176.870 0.169 0.000 1.073 33 L CA 1.431 55.949 54.840 -0.536 0.000 0.748 33 L CB -1.098 40.224 42.059 -1.228 0.000 0.891 33 L HN 0.511 nan 8.230 nan 0.000 0.431 34 G N -0.621 108.301 108.800 0.203 0.000 2.446 34 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 34 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 34 G C 1.391 176.350 174.900 0.098 0.000 1.168 34 G CA 0.786 46.013 45.100 0.210 0.000 0.771 34 G HN 0.260 nan 8.290 nan 0.000 0.551 35 F N -0.902 119.195 119.950 0.246 0.000 2.325 35 F HA 0.096 4.622 4.527 -0.001 0.000 0.299 35 F C 2.273 178.198 175.800 0.209 0.000 1.090 35 F CA 0.712 58.835 58.000 0.204 0.000 1.392 35 F CB -0.273 38.825 39.000 0.163 0.000 1.053 35 F HN 0.207 nan 8.300 nan 0.000 0.521 36 Y N -0.218 120.240 120.300 0.264 0.000 2.128 36 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 36 Y C 1.828 177.721 175.900 -0.010 0.000 1.154 36 Y CA 1.620 59.788 58.100 0.114 0.000 1.149 36 Y CB -0.789 37.752 38.460 0.135 0.000 0.976 36 Y HN -0.001 nan 8.280 nan 0.000 0.505 37 F N 0.059 120.098 119.950 0.148 0.000 2.604 37 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 37 F C 1.843 177.637 175.800 -0.010 0.000 1.131 37 F CA 1.407 59.425 58.000 0.030 0.000 1.457 37 F CB -0.344 38.786 39.000 0.215 0.000 1.095 37 F HN 0.140 nan 8.300 nan 0.000 0.574 38 D N -0.152 120.328 120.400 0.134 0.000 2.349 38 D HA -0.015 4.624 4.640 -0.001 0.000 0.224 38 D C 0.726 177.066 176.300 0.065 0.000 1.029 38 D CA 0.105 54.161 54.000 0.093 0.000 0.879 38 D CB 0.126 40.970 40.800 0.073 0.000 0.906 38 D HN 0.026 nan 8.370 nan 0.000 0.528 39 R N 0.222 120.714 120.500 -0.013 0.000 2.623 39 R HA 0.064 4.404 4.340 -0.001 0.000 0.271 39 R C 1.097 177.381 176.300 -0.027 0.000 1.043 39 R CA 0.586 56.665 56.100 -0.036 0.000 1.083 39 R CB 0.512 30.722 30.300 -0.150 0.000 0.974 39 R HN 0.298 nan 8.270 nan 0.000 0.436 40 D N 0.566 120.966 120.400 0.000 0.000 2.263 40 D HA -0.183 4.457 4.640 -0.001 0.000 0.208 40 D C 0.595 176.891 176.300 -0.006 0.000 0.971 40 D CA 1.096 55.101 54.000 0.009 0.000 0.867 40 D CB 0.109 40.919 40.800 0.017 0.000 0.929 40 D HN 0.596 nan 8.370 nan 0.000 0.492 41 D N -0.049 120.332 120.400 -0.031 0.000 2.342 41 D HA -0.009 4.631 4.640 -0.001 0.000 0.221 41 D C 1.281 177.542 176.300 -0.065 0.000 1.101 41 D CA -0.107 53.872 54.000 -0.035 0.000 0.837 41 D CB 0.521 41.303 40.800 -0.029 0.000 0.938 41 D HN 0.362 nan 8.370 nan 0.000 0.508 42 V N -0.040 119.815 119.914 -0.098 0.000 3.161 42 V HA 0.386 4.506 4.120 -0.001 0.000 0.221 42 V C 1.038 177.147 176.094 0.024 0.000 1.296 42 V CA 0.253 62.487 62.300 -0.109 0.000 1.306 42 V CB -0.520 31.051 31.823 -0.420 0.000 1.171 42 V HN 0.304 nan 8.190 nan 0.000 0.513 43 A N 1.048 123.888 122.820 0.033 0.000 2.519 43 A HA -0.202 4.117 4.320 -0.001 0.000 0.297 43 A C -0.113 177.553 177.584 0.137 0.000 1.472 43 A CA 0.847 52.935 52.037 0.084 0.000 0.739 43 A CB -2.032 17.007 19.000 0.066 0.000 1.096 43 A HN 0.497 nan 8.150 nan 0.000 0.414 44 L N 0.029 121.370 121.223 0.195 0.000 2.387 44 L HA 0.343 4.682 4.340 -0.001 0.000 0.259 44 L C 1.328 178.267 176.870 0.115 0.000 1.050 44 L CA -0.199 54.741 54.840 0.167 0.000 0.922 44 L CB 1.268 43.467 42.059 0.234 0.000 1.280 44 L HN 0.560 nan 8.230 nan 0.000 0.449 45 E N 2.043 122.293 120.200 0.083 0.000 2.153 45 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 45 E C 1.936 178.594 176.600 0.096 0.000 0.988 45 E CA 1.780 58.246 56.400 0.110 0.000 0.811 45 E CB 0.159 29.952 29.700 0.154 0.000 0.746 45 E HN 0.627 nan 8.360 nan 0.000 0.466 46 G N -0.086 108.659 108.800 -0.092 0.000 2.422 46 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 46 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 46 G C 1.660 176.452 174.900 -0.179 0.000 1.146 46 G CA 1.151 46.102 45.100 -0.247 0.000 0.769 46 G HN 0.269 nan 8.290 nan 0.000 0.547 47 V N 0.232 120.030 119.914 -0.193 0.000 2.346 47 V HA -0.149 3.970 4.120 -0.001 0.000 0.244 47 V C 2.913 178.975 176.094 -0.053 0.000 1.037 47 V CA 1.311 63.420 62.300 -0.318 0.000 1.029 47 V CB -0.808 30.601 31.823 -0.689 0.000 0.663 47 V HN 0.568 nan 8.190 nan 0.000 0.454 48 C N 1.139 120.506 119.300 0.113 0.000 2.385 48 C HA -0.312 4.148 4.460 -0.001 0.000 0.275 48 C C 3.140 178.190 174.990 0.099 0.000 1.207 48 C CA 2.412 61.545 59.018 0.191 0.000 1.760 48 C CB -1.338 26.483 27.740 0.136 0.000 2.051 48 C HN 0.762 nan 8.230 nan 0.000 0.467 49 H N -2.100 117.012 119.070 0.070 0.000 2.512 49 H HA 0.070 4.626 4.556 -0.001 0.000 0.279 49 H C 1.835 177.177 175.328 0.023 0.000 0.999 49 H CA 1.219 57.289 56.048 0.036 0.000 1.283 49 H CB -0.847 28.940 29.762 0.042 0.000 1.421 49 H HN 0.700 nan 8.280 nan 0.000 0.554 50 F N 0.962 120.807 119.950 -0.176 0.000 2.069 50 F HA -0.105 4.420 4.527 -0.002 0.000 0.298 50 F C 1.852 177.473 175.800 -0.298 0.000 1.113 50 F CA 1.915 59.734 58.000 -0.301 0.000 1.214 50 F CB -0.645 38.048 39.000 -0.512 0.000 0.978 50 F HN 0.318 nan 8.300 nan 0.000 0.474 51 F N 0.704 120.598 119.950 -0.094 0.000 2.293 51 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 51 F C 2.536 178.227 175.800 -0.181 0.000 1.086 51 F CA 1.196 59.077 58.000 -0.199 0.000 1.375 51 F CB -0.890 38.142 39.000 0.054 0.000 1.045 51 F HN -0.086 nan 8.300 nan 0.000 0.516 52 R N 0.274 120.796 120.500 0.037 0.000 2.090 52 R HA -0.107 4.232 4.340 -0.001 0.000 0.228 52 R C 2.048 178.315 176.300 -0.056 0.000 1.110 52 R CA 1.340 57.442 56.100 0.004 0.000 0.973 52 R CB -0.336 29.949 30.300 -0.024 0.000 0.869 52 R HN 0.376 nan 8.270 nan 0.000 0.440 53 E N 0.718 120.839 120.200 -0.131 0.000 2.110 53 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 53 E C 2.058 178.523 176.600 -0.225 0.000 0.988 53 E CA 0.937 57.242 56.400 -0.158 0.000 0.804 53 E CB -0.122 29.467 29.700 -0.184 0.000 0.745 53 E HN 0.317 nan 8.360 nan 0.000 0.458 54 L N 0.799 121.777 121.223 -0.408 0.000 2.093 54 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 54 L C 2.652 179.372 176.870 -0.251 0.000 1.085 54 L CA 0.836 55.342 54.840 -0.558 0.000 0.755 54 L CB -0.483 40.816 42.059 -1.267 0.000 0.904 54 L HN 0.137 nan 8.230 nan 0.000 0.435 55 A N 0.124 122.912 122.820 -0.054 0.000 1.883 55 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 55 A C 2.175 179.831 177.584 0.121 0.000 1.186 55 A CA 1.741 53.882 52.037 0.175 0.000 0.624 55 A CB -0.370 18.752 19.000 0.203 0.000 0.822 55 A HN 0.420 nan 8.150 nan 0.000 0.444 56 E N 0.107 120.339 120.200 0.053 0.000 2.106 56 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 56 E C 1.809 178.439 176.600 0.050 0.000 0.984 56 E CA 1.325 57.754 56.400 0.049 0.000 0.806 56 E CB -0.543 29.168 29.700 0.018 0.000 0.750 56 E HN 0.799 nan 8.360 nan 0.000 0.458 57 E N 0.757 120.967 120.200 0.017 0.000 2.077 57 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 57 E C 1.995 178.680 176.600 0.141 0.000 0.989 57 E CA 0.872 57.292 56.400 0.032 0.000 0.800 57 E CB 0.142 29.824 29.700 -0.029 0.000 0.746 57 E HN 0.048 nan 8.360 nan 0.000 0.452 58 K N 0.378 120.896 120.400 0.197 0.000 2.103 58 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 58 K C 2.094 178.911 176.600 0.361 0.000 1.052 58 K CA 0.701 57.203 56.287 0.359 0.000 0.945 58 K CB -0.243 32.450 32.500 0.321 0.000 0.722 58 K HN 0.044 nan 8.250 nan 0.000 0.443 59 R N 1.593 122.231 120.500 0.230 0.000 2.081 59 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 59 R C 1.954 178.343 176.300 0.148 0.000 1.131 59 R CA 1.507 57.715 56.100 0.180 0.000 0.960 59 R CB 0.068 30.445 30.300 0.128 0.000 0.856 59 R HN 0.261 nan 8.270 nan 0.000 0.436 60 E N -1.095 119.174 120.200 0.114 0.000 2.110 60 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 60 E C 1.896 178.535 176.600 0.065 0.000 0.988 60 E CA 1.072 57.511 56.400 0.064 0.000 0.804 60 E CB -0.180 29.531 29.700 0.017 0.000 0.745 60 E HN 0.555 nan 8.360 nan 0.000 0.458 61 G N 1.344 110.219 108.800 0.125 0.000 2.421 61 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 61 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 61 G C 1.711 176.639 174.900 0.046 0.000 1.171 61 G CA 0.927 46.096 45.100 0.116 0.000 0.775 61 G HN 0.354 nan 8.290 nan 0.000 0.543 62 A N 0.949 123.825 122.820 0.094 0.000 1.883 62 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 62 A C 2.169 179.824 177.584 0.118 0.000 1.186 62 A CA 2.037 54.135 52.037 0.101 0.000 0.624 62 A CB -0.474 18.656 19.000 0.216 0.000 0.822 62 A HN 0.468 nan 8.150 nan 0.000 0.444 63 E N -0.503 119.770 120.200 0.123 0.000 2.077 63 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 63 E C 2.319 178.984 176.600 0.108 0.000 0.989 63 E CA 1.282 57.747 56.400 0.109 0.000 0.800 63 E CB -0.187 29.561 29.700 0.079 0.000 0.746 63 E HN 0.577 nan 8.360 nan 0.000 0.452 64 R N 0.477 121.051 120.500 0.123 0.000 2.081 64 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 64 R C 2.489 178.996 176.300 0.346 0.000 1.131 64 R CA 0.955 57.169 56.100 0.189 0.000 0.960 64 R CB -0.421 29.928 30.300 0.081 0.000 0.856 64 R HN 0.165 nan 8.270 nan 0.000 0.436 65 L N 0.690 122.101 121.223 0.314 0.000 2.042 65 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 65 L C 2.385 179.273 176.870 0.030 0.000 1.076 65 L CA 1.281 56.214 54.840 0.155 0.000 0.749 65 L CB -0.423 41.617 42.059 -0.033 0.000 0.893 65 L HN 0.182 nan 8.230 nan 0.000 0.432 66 L N -0.352 120.903 121.223 0.054 0.000 2.056 66 L HA -0.233 4.106 4.340 -0.001 0.000 0.207 66 L C 2.708 179.584 176.870 0.010 0.000 1.078 66 L CA 1.311 56.169 54.840 0.030 0.000 0.749 66 L CB -0.513 41.611 42.059 0.108 0.000 0.901 66 L HN 0.245 nan 8.230 nan 0.000 0.433 67 K N 0.123 120.544 120.400 0.036 0.000 2.032 67 K HA -0.254 4.065 4.320 -0.001 0.000 0.209 67 K C 2.304 178.876 176.600 -0.046 0.000 1.048 67 K CA 1.584 57.880 56.287 0.015 0.000 0.927 67 K CB -0.144 32.386 32.500 0.049 0.000 0.712 67 K HN 0.140 nan 8.250 nan 0.000 0.441 68 M N 1.306 120.851 119.600 -0.092 0.000 2.080 68 M HA -0.244 4.235 4.480 -0.001 0.000 0.260 68 M C 2.184 178.308 176.300 -0.292 0.000 1.068 68 M CA 1.973 57.102 55.300 -0.284 0.000 1.109 68 M CB -0.529 31.575 32.600 -0.828 0.000 1.342 68 M HN 0.267 nan 8.290 nan 0.000 0.405 69 Q N 0.877 120.548 119.800 -0.214 0.000 2.061 69 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 69 Q C 1.610 177.489 176.000 -0.202 0.000 0.984 69 Q CA 2.489 58.186 55.803 -0.177 0.000 0.846 69 Q CB -0.344 28.352 28.738 -0.069 0.000 0.902 69 Q HN 0.531 nan 8.270 nan 0.000 0.421 70 N N -0.150 118.472 118.700 -0.129 0.000 2.120 70 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 70 N C 1.614 177.037 175.510 -0.145 0.000 1.024 70 N CA 1.410 54.398 53.050 -0.104 0.000 0.852 70 N CB -0.174 38.283 38.487 -0.050 0.000 1.003 70 N HN 0.430 nan 8.380 nan 0.000 0.424 71 Q N -0.196 119.505 119.800 -0.165 0.000 2.181 71 Q HA 0.003 4.342 4.340 -0.001 0.000 0.205 71 Q C 1.146 176.984 176.000 -0.270 0.000 0.980 71 Q CA 0.929 56.624 55.803 -0.179 0.000 0.862 71 Q CB 0.143 28.792 28.738 -0.150 0.000 0.905 71 Q HN 0.187 nan 8.270 nan 0.000 0.429 72 R N -0.998 119.255 120.500 -0.412 0.000 2.317 72 R HA 0.108 4.447 4.340 -0.001 0.000 0.208 72 R C 0.937 176.971 176.300 -0.444 0.000 0.914 72 R CA 0.741 56.490 56.100 -0.584 0.000 1.060 72 R CB 0.656 30.242 30.300 -1.190 0.000 1.015 72 R HN 0.403 nan 8.270 nan 0.000 0.498 73 G N 0.337 108.971 108.800 -0.277 0.000 2.143 73 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.249 73 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.249 73 G C 0.495 175.364 174.900 -0.052 0.000 0.981 73 G CA 0.115 45.138 45.100 -0.130 0.000 0.665 73 G HN 0.577 nan 8.290 nan 0.000 0.528 74 G N -0.668 108.089 108.800 -0.073 0.000 2.588 74 G HA2 0.661 4.620 3.960 -0.001 0.000 0.281 74 G HA3 0.661 4.620 3.960 -0.001 0.000 0.281 74 G C -0.029 174.890 174.900 0.032 0.000 1.236 74 G CA -0.109 45.070 45.100 0.132 0.000 0.969 74 G HN 0.971 nan 8.290 nan 0.000 0.504 75 R N -0.499 120.020 120.500 0.031 0.000 2.409 75 R HA 0.601 4.940 4.340 -0.001 0.000 0.313 75 R C 0.001 176.263 176.300 -0.065 0.000 0.953 75 R CA -0.303 55.788 56.100 -0.014 0.000 0.849 75 R CB 1.018 31.314 30.300 -0.007 0.000 1.171 75 R HN 0.658 nan 8.270 nan 0.000 0.458 76 A N 5.229 127.984 122.820 -0.108 0.000 2.520 76 A HA 0.363 4.682 4.320 -0.001 0.000 0.245 76 A C -0.585 176.802 177.584 -0.329 0.000 1.072 76 A CA 0.016 51.879 52.037 -0.290 0.000 0.761 76 A CB 0.053 18.859 19.000 -0.322 0.000 1.004 76 A HN 0.745 nan 8.150 nan 0.000 0.499 77 L N 2.506 123.466 121.223 -0.439 0.000 2.406 77 L HA 0.490 4.829 4.340 -0.001 0.000 0.272 77 L C -1.256 175.391 176.870 -0.372 0.000 0.980 77 L CA -0.329 54.349 54.840 -0.270 0.000 0.831 77 L CB 1.728 43.718 42.059 -0.116 0.000 1.253 77 L HN 0.695 nan 8.230 nan 0.000 0.406 78 F N 1.698 121.658 119.950 0.016 0.000 2.425 78 F HA 0.541 5.067 4.527 -0.001 0.000 0.331 78 F C 0.465 176.274 175.800 0.016 0.000 1.085 78 F CA -0.461 57.550 58.000 0.017 0.000 1.028 78 F CB 1.444 40.453 39.000 0.014 0.000 1.177 78 F HN 0.363 nan 8.300 nan 0.000 0.487 79 Q N 0.648 120.567 119.800 0.198 0.000 2.495 79 Q HA 0.300 4.639 4.340 -0.001 0.000 0.283 79 Q C -1.169 174.899 176.000 0.113 0.000 1.097 79 Q CA -1.022 54.853 55.803 0.120 0.000 0.836 79 Q CB 1.489 30.273 28.738 0.078 0.000 1.426 79 Q HN 0.500 nan 8.270 nan 0.000 0.459 80 D N 0.961 121.408 120.400 0.079 0.000 2.449 80 D HA 0.065 4.704 4.640 -0.001 0.000 0.236 80 D C -0.360 175.987 176.300 0.078 0.000 1.149 80 D CA 0.137 54.176 54.000 0.066 0.000 0.878 80 D CB 0.559 41.392 40.800 0.055 0.000 1.198 80 D HN 0.108 nan 8.370 nan 0.000 0.446 81 L N 2.352 123.619 121.223 0.073 0.000 2.265 81 L HA 0.131 4.471 4.340 -0.001 0.000 0.289 81 L C 0.291 177.253 176.870 0.154 0.000 1.033 81 L CA -0.398 54.503 54.840 0.101 0.000 0.814 81 L CB 0.966 43.052 42.059 0.045 0.000 1.203 81 L HN 0.285 nan 8.230 nan 0.000 0.423 82 Q N 4.133 124.021 119.800 0.147 0.000 2.394 82 Q HA 0.233 4.572 4.340 -0.001 0.000 0.248 82 Q C -0.452 175.669 176.000 0.201 0.000 0.992 82 Q CA -0.602 55.286 55.803 0.141 0.000 0.888 82 Q CB 0.850 29.638 28.738 0.083 0.000 1.257 82 Q HN 0.604 nan 8.270 nan 0.000 0.462 83 K N 1.380 121.861 120.400 0.135 0.000 2.276 83 K HA 0.314 4.633 4.320 -0.001 0.000 0.259 83 K C -2.392 174.162 176.600 -0.077 0.000 1.001 83 K CA -1.341 54.941 56.287 -0.009 0.000 0.927 83 K CB -0.289 32.185 32.500 -0.044 0.000 0.969 83 K HN 0.325 nan 8.250 nan 0.000 0.490 84 P HA -0.088 nan 4.420 nan 0.000 0.269 84 P C 0.342 177.617 177.300 -0.041 0.000 1.217 84 P CA -0.103 62.982 63.100 -0.025 0.000 0.783 84 P CB 0.683 32.453 31.700 0.116 0.000 0.898 85 S N -0.153 115.554 115.700 0.011 0.000 2.447 85 S HA -0.098 4.371 4.470 -0.001 0.000 0.233 85 S C 0.424 174.825 174.600 -0.331 0.000 1.006 85 S CA 0.726 58.862 58.200 -0.107 0.000 0.957 85 S CB -0.450 62.733 63.200 -0.027 0.000 0.773 85 S HN 0.534 nan 8.310 nan 0.000 0.507 86 Q N -0.392 118.985 119.800 -0.705 0.000 2.421 86 Q HA 0.438 4.777 4.340 -0.001 0.000 0.280 86 Q C -0.785 174.641 176.000 -0.957 0.000 1.085 86 Q CA -0.807 54.400 55.803 -0.992 0.000 0.807 86 Q CB 1.754 29.612 28.738 -1.467 0.000 1.405 86 Q HN 0.004 nan 8.270 nan 0.000 0.419 87 D N 0.526 120.530 120.400 -0.661 0.000 2.277 87 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 87 D C -0.415 175.606 176.300 -0.465 0.000 0.970 87 D CA 1.005 54.752 54.000 -0.421 0.000 0.874 87 D CB 0.760 41.424 40.800 -0.227 0.000 0.982 87 D HN 0.414 nan 8.370 nan 0.000 0.504 88 E N -0.665 119.142 120.200 -0.654 0.000 2.248 88 E HA 0.225 4.574 4.350 -0.001 0.000 0.267 88 E C -0.463 175.538 176.600 -1.000 0.000 0.877 88 E CA -0.547 55.476 56.400 -0.629 0.000 0.759 88 E CB 1.761 31.323 29.700 -0.229 0.000 1.182 88 E HN 0.046 nan 8.360 nan 0.000 0.418 89 W N 2.024 122.506 121.300 -1.363 0.000 3.123 89 W HA 0.279 4.939 4.660 -0.001 0.000 0.383 89 W C 1.160 177.411 176.519 -0.447 0.000 1.102 89 W CA 0.310 57.153 57.345 -0.837 0.000 1.865 89 W CB 0.735 29.706 29.460 -0.815 0.000 1.111 89 W HN 0.979 nan 8.180 nan 0.000 0.621 90 G N 1.129 109.823 108.800 -0.175 0.000 2.556 90 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.283 90 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.283 90 G C 0.439 175.493 174.900 0.256 0.000 1.177 90 G CA 0.607 45.758 45.100 0.085 0.000 0.978 90 G HN 0.263 nan 8.290 nan 0.000 0.554 91 T N -3.028 111.683 114.554 0.260 0.000 2.862 91 T HA 0.592 4.941 4.350 -0.001 0.000 0.276 91 T C 1.591 176.582 174.700 0.484 0.000 0.974 91 T CA 0.925 63.226 62.100 0.335 0.000 0.966 91 T CB 1.122 70.111 68.868 0.202 0.000 1.072 91 T HN 0.959 nan 8.240 nan 0.000 0.538 92 T N 0.844 115.672 114.554 0.457 0.000 2.759 92 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 92 T C 1.809 176.615 174.700 0.177 0.000 1.042 92 T CA 1.349 63.629 62.100 0.300 0.000 1.140 92 T CB -0.482 68.435 68.868 0.082 0.000 0.864 92 T HN 0.452 nan 8.240 nan 0.000 0.455 93 L N 1.843 123.128 121.223 0.103 0.000 1.989 93 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 93 L C 1.918 178.857 176.870 0.115 0.000 1.071 93 L CA 1.914 56.781 54.840 0.047 0.000 0.749 93 L CB -0.923 41.148 42.059 0.020 0.000 0.890 93 L HN 0.099 nan 8.230 nan 0.000 0.431 94 D N -0.135 120.361 120.400 0.160 0.000 2.104 94 D HA -0.196 4.443 4.640 -0.001 0.000 0.194 94 D C 2.151 178.588 176.300 0.229 0.000 0.994 94 D CA 1.705 55.807 54.000 0.171 0.000 0.830 94 D CB -0.234 40.667 40.800 0.168 0.000 0.959 94 D HN 0.515 nan 8.370 nan 0.000 0.452 95 A N 0.582 123.598 122.820 0.325 0.000 1.902 95 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 95 A C 2.158 179.948 177.584 0.344 0.000 1.181 95 A CA 1.677 53.917 52.037 0.338 0.000 0.623 95 A CB -0.493 18.858 19.000 0.585 0.000 0.818 95 A HN 0.149 nan 8.150 nan 0.000 0.443 96 M N -0.125 119.683 119.600 0.346 0.000 2.175 96 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 96 M C 1.814 178.248 176.300 0.223 0.000 1.063 96 M CA 1.659 57.148 55.300 0.314 0.000 1.119 96 M CB -0.387 32.298 32.600 0.142 0.000 1.377 96 M HN 0.367 nan 8.290 nan 0.000 0.415 97 K N -0.687 119.811 120.400 0.163 0.000 2.057 97 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 97 K C 1.956 178.634 176.600 0.130 0.000 1.049 97 K CA 1.425 57.785 56.287 0.123 0.000 0.931 97 K CB -0.376 32.181 32.500 0.095 0.000 0.714 97 K HN 0.431 nan 8.250 nan 0.000 0.440 98 A N 1.339 124.249 122.820 0.148 0.000 1.930 98 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 98 A C 2.319 179.955 177.584 0.086 0.000 1.175 98 A CA 1.769 53.882 52.037 0.127 0.000 0.627 98 A CB -0.572 18.549 19.000 0.202 0.000 0.815 98 A HN 0.343 nan 8.150 nan 0.000 0.443 99 A N -0.300 122.610 122.820 0.149 0.000 1.898 99 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 99 A C 2.175 179.888 177.584 0.214 0.000 1.181 99 A CA 1.473 53.659 52.037 0.249 0.000 0.620 99 A CB -0.526 18.816 19.000 0.571 0.000 0.819 99 A HN 0.547 nan 8.150 nan 0.000 0.442 100 I N -0.521 120.160 120.570 0.184 0.000 2.315 100 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 100 I C 2.202 178.372 176.117 0.089 0.000 1.117 100 I CA 0.905 62.285 61.300 0.134 0.000 1.404 100 I CB 0.042 38.110 38.000 0.113 0.000 1.071 100 I HN 0.164 nan 8.210 nan 0.000 0.419 101 V N 0.908 120.868 119.914 0.077 0.000 2.332 101 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 101 V C 2.366 178.481 176.094 0.035 0.000 1.055 101 V CA 1.997 64.328 62.300 0.052 0.000 1.038 101 V CB -0.631 31.223 31.823 0.050 0.000 0.651 101 V HN 0.458 nan 8.190 nan 0.000 0.450 102 L N 0.104 121.343 121.223 0.026 0.000 1.994 102 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 102 L C 2.518 179.388 176.870 0.001 0.000 1.071 102 L CA 1.950 56.779 54.840 -0.017 0.000 0.745 102 L CB -0.865 41.134 42.059 -0.100 0.000 0.892 102 L HN 0.270 nan 8.230 nan 0.000 0.431 103 E N 0.237 120.472 120.200 0.058 0.000 2.077 103 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 103 E C 2.173 178.794 176.600 0.035 0.000 0.989 103 E CA 1.369 57.803 56.400 0.057 0.000 0.800 103 E CB -0.265 29.496 29.700 0.102 0.000 0.746 103 E HN 0.579 nan 8.360 nan 0.000 0.452 104 K N 0.846 121.271 120.400 0.041 0.000 2.097 104 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 104 K C 2.376 178.990 176.600 0.024 0.000 1.049 104 K CA 1.512 57.820 56.287 0.034 0.000 0.933 104 K CB -0.177 32.345 32.500 0.035 0.000 0.717 104 K HN 0.109 nan 8.250 nan 0.000 0.442 105 S N 1.163 116.871 115.700 0.013 0.000 2.383 105 S HA -0.075 4.394 4.470 -0.001 0.000 0.227 105 S C 2.030 176.630 174.600 -0.000 0.000 1.026 105 S CA 0.694 58.898 58.200 0.007 0.000 0.981 105 S CB -0.441 62.759 63.200 -0.000 0.000 0.818 105 S HN 0.179 nan 8.310 nan 0.000 0.472 106 L N 1.494 122.700 121.223 -0.028 0.000 2.056 106 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 106 L C 2.890 179.780 176.870 0.035 0.000 1.078 106 L CA 1.558 56.365 54.840 -0.054 0.000 0.749 106 L CB -0.873 41.056 42.059 -0.217 0.000 0.901 106 L HN 0.360 nan 8.230 nan 0.000 0.433 107 N N 0.080 118.808 118.700 0.045 0.000 2.061 107 N HA -0.279 4.461 4.740 -0.001 0.000 0.193 107 N C 1.864 177.411 175.510 0.063 0.000 1.030 107 N CA 1.563 54.656 53.050 0.071 0.000 0.856 107 N CB -0.056 38.465 38.487 0.057 0.000 1.023 107 N HN 0.156 nan 8.380 nan 0.000 0.424 108 Q N 0.018 119.846 119.800 0.046 0.000 2.079 108 Q HA 0.114 4.453 4.340 -0.001 0.000 0.200 108 Q C 1.871 177.901 176.000 0.050 0.000 0.974 108 Q CA 1.814 57.642 55.803 0.042 0.000 0.840 108 Q CB -0.711 28.046 28.738 0.032 0.000 0.898 108 Q HN 0.426 nan 8.270 nan 0.000 0.430 109 A N 0.107 122.959 122.820 0.053 0.000 1.902 109 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 109 A C 2.120 179.751 177.584 0.078 0.000 1.181 109 A CA 1.474 53.548 52.037 0.062 0.000 0.623 109 A CB -0.827 18.214 19.000 0.068 0.000 0.818 109 A HN 0.452 nan 8.150 nan 0.000 0.443 110 L N -0.693 120.590 121.223 0.100 0.000 2.042 110 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 110 L C 2.562 179.496 176.870 0.107 0.000 1.076 110 L CA 1.190 56.091 54.840 0.103 0.000 0.749 110 L CB -0.528 41.612 42.059 0.135 0.000 0.893 110 L HN 0.391 nan 8.230 nan 0.000 0.432 111 L N -0.753 120.523 121.223 0.087 0.000 2.056 111 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 111 L C 2.190 179.124 176.870 0.106 0.000 1.078 111 L CA 0.956 55.847 54.840 0.086 0.000 0.749 111 L CB -0.672 41.416 42.059 0.048 0.000 0.901 111 L HN 0.244 nan 8.230 nan 0.000 0.433 112 D N 0.136 120.581 120.400 0.076 0.000 2.144 112 D HA -0.181 4.458 4.640 -0.001 0.000 0.199 112 D C 2.041 178.377 176.300 0.059 0.000 0.984 112 D CA 1.064 55.100 54.000 0.060 0.000 0.834 112 D CB -0.122 40.703 40.800 0.042 0.000 0.955 112 D HN 0.133 nan 8.370 nan 0.000 0.465 113 L N 0.267 121.530 121.223 0.068 0.000 2.109 113 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 113 L C 2.121 179.029 176.870 0.064 0.000 1.086 113 L CA 1.676 56.545 54.840 0.049 0.000 0.760 113 L CB -0.649 41.435 42.059 0.041 0.000 0.910 113 L HN 0.141 nan 8.230 nan 0.000 0.437 114 H N -0.219 118.869 119.070 0.030 0.000 2.357 114 H HA -0.075 4.480 4.556 -0.001 0.000 0.301 114 H C 1.892 177.236 175.328 0.027 0.000 1.082 114 H CA 1.507 57.577 56.048 0.037 0.000 1.342 114 H CB 0.209 29.997 29.762 0.043 0.000 1.389 114 H HN 0.431 nan 8.280 nan 0.000 0.511 115 A N 1.417 124.323 122.820 0.142 0.000 1.902 115 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 115 A C 2.591 180.166 177.584 -0.015 0.000 1.181 115 A CA 1.426 53.508 52.037 0.076 0.000 0.623 115 A CB -0.925 18.128 19.000 0.088 0.000 0.818 115 A HN 0.424 nan 8.150 nan 0.000 0.443 116 L N 0.155 121.369 121.223 -0.015 0.000 1.989 116 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 116 L C 2.432 179.261 176.870 -0.069 0.000 1.071 116 L CA 2.528 57.345 54.840 -0.037 0.000 0.749 116 L CB -1.098 40.941 42.059 -0.033 0.000 0.890 116 L HN 0.310 nan 8.230 nan 0.000 0.431 117 G N -2.220 106.521 108.800 -0.098 0.000 2.422 117 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 117 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 117 G C 1.716 176.534 174.900 -0.136 0.000 1.140 117 G CA 0.866 45.900 45.100 -0.111 0.000 0.775 117 G HN 0.453 nan 8.290 nan 0.000 0.545 118 S N 0.442 116.018 115.700 -0.206 0.000 2.368 118 S HA 0.084 4.553 4.470 -0.001 0.000 0.224 118 S C 2.714 177.275 174.600 -0.064 0.000 1.029 118 S CA 1.325 59.436 58.200 -0.148 0.000 0.988 118 S CB -0.339 62.770 63.200 -0.151 0.000 0.838 118 S HN 0.511 nan 8.310 nan 0.000 0.462 119 A N 0.573 123.362 122.820 -0.051 0.000 2.067 119 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 119 A C 1.935 179.500 177.584 -0.032 0.000 1.158 119 A CA 0.975 52.994 52.037 -0.030 0.000 0.661 119 A CB -0.270 18.716 19.000 -0.023 0.000 0.801 119 A HN 0.520 nan 8.150 nan 0.000 0.452 120 Q N -1.389 118.385 119.800 -0.042 0.000 2.360 120 Q HA 0.348 4.687 4.340 -0.001 0.000 0.202 120 Q C 0.563 176.548 176.000 -0.024 0.000 0.915 120 Q CA 0.562 56.342 55.803 -0.038 0.000 0.943 120 Q CB -0.046 28.660 28.738 -0.054 0.000 1.064 120 Q HN 0.900 nan 8.270 nan 0.000 0.511 121 A N 2.535 125.342 122.820 -0.022 0.000 2.519 121 A HA -0.173 4.146 4.320 -0.001 0.000 0.297 121 A C -0.253 177.335 177.584 0.007 0.000 1.472 121 A CA 0.996 53.028 52.037 -0.008 0.000 0.739 121 A CB -1.620 17.379 19.000 -0.001 0.000 1.096 121 A HN 0.275 nan 8.150 nan 0.000 0.414 122 D N 0.341 120.744 120.400 0.004 0.000 2.441 122 D HA 0.374 5.013 4.640 -0.001 0.000 0.287 122 D C -0.885 175.445 176.300 0.049 0.000 1.198 122 D CA -1.297 52.728 54.000 0.042 0.000 0.894 122 D CB 0.794 41.624 40.800 0.049 0.000 1.070 122 D HN 0.246 nan 8.370 nan 0.000 0.499 123 P HA -0.175 nan 4.420 nan 0.000 0.218 123 P C 1.452 178.811 177.300 0.099 0.000 1.149 123 P CA 0.839 63.976 63.100 0.062 0.000 0.817 123 P CB 0.158 31.896 31.700 0.063 0.000 0.785 124 H N 0.416 119.520 119.070 0.058 0.000 2.319 124 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 124 H C 1.973 177.380 175.328 0.131 0.000 1.092 124 H CA 1.348 57.444 56.048 0.080 0.000 1.302 124 H CB -0.510 29.278 29.762 0.043 0.000 1.373 124 H HN -0.034 nan 8.280 nan 0.000 0.497 125 L N 1.060 122.321 121.223 0.063 0.000 1.989 125 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 125 L C 3.293 180.220 176.870 0.095 0.000 1.071 125 L CA 2.105 56.983 54.840 0.064 0.000 0.749 125 L CB -1.260 40.859 42.059 0.101 0.000 0.890 125 L HN 0.517 nan 8.230 nan 0.000 0.431 126 C N 0.501 119.828 119.300 0.046 0.000 2.376 126 C HA -0.256 4.204 4.460 -0.001 0.000 0.275 126 C C 2.787 177.869 174.990 0.153 0.000 1.200 126 C CA 2.146 61.218 59.018 0.090 0.000 1.756 126 C CB -1.694 26.060 27.740 0.024 0.000 2.050 126 C HN 0.711 nan 8.230 nan 0.000 0.460 127 D N -0.986 119.458 120.400 0.074 0.000 2.144 127 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 127 D C 1.868 178.180 176.300 0.020 0.000 0.978 127 D CA 1.320 55.342 54.000 0.036 0.000 0.833 127 D CB -0.771 40.040 40.800 0.019 0.000 0.961 127 D HN 0.690 nan 8.370 nan 0.000 0.470 128 F N 0.756 120.619 119.950 -0.146 0.000 2.046 128 F HA -0.054 4.472 4.527 -0.001 0.000 0.297 128 F C 2.315 178.206 175.800 0.151 0.000 1.123 128 F CA 1.538 59.511 58.000 -0.045 0.000 1.199 128 F CB -0.213 38.695 39.000 -0.153 0.000 0.972 128 F HN 0.114 nan 8.300 nan 0.000 0.474 129 L N 0.347 121.707 121.223 0.229 0.000 2.083 129 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 129 L C 2.935 179.885 176.870 0.133 0.000 1.083 129 L CA 1.617 56.580 54.840 0.205 0.000 0.752 129 L CB -1.654 40.558 42.059 0.256 0.000 0.899 129 L HN 0.419 nan 8.230 nan 0.000 0.433 130 E N 0.330 120.579 120.200 0.083 0.000 2.005 130 E HA -0.264 4.085 4.350 -0.001 0.000 0.198 130 E C 2.342 178.904 176.600 -0.064 0.000 1.010 130 E CA 1.883 58.290 56.400 0.012 0.000 0.825 130 E CB -1.325 28.381 29.700 0.011 0.000 0.769 130 E HN 0.610 nan 8.360 nan 0.000 0.456 131 S N -0.505 115.098 115.700 -0.160 0.000 2.442 131 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 131 S C 1.907 176.264 174.600 -0.404 0.000 1.007 131 S CA 1.629 59.647 58.200 -0.305 0.000 0.965 131 S CB -0.305 62.640 63.200 -0.425 0.000 0.773 131 S HN 0.594 nan 8.310 nan 0.000 0.504 132 H N -2.679 116.230 119.070 -0.268 0.000 3.046 132 H HA 0.383 4.938 4.556 -0.002 0.000 0.262 132 H C 0.277 175.180 175.328 -0.708 0.000 1.044 132 H CA -0.046 55.688 56.048 -0.524 0.000 1.209 132 H CB 0.495 29.765 29.762 -0.820 0.000 1.507 132 H HN 0.571 nan 8.280 nan 0.000 0.507 133 F N -1.180 118.732 119.950 -0.062 0.000 2.411 133 F HA 0.131 4.657 4.527 -0.001 0.000 0.286 133 F C 1.964 177.782 175.800 0.029 0.000 0.858 133 F CA 0.003 58.003 58.000 0.000 0.000 1.080 133 F CB 0.254 39.256 39.000 0.003 0.000 0.961 133 F HN -0.141 nan 8.300 nan 0.000 0.742 134 L N 0.259 121.588 121.223 0.177 0.000 2.027 134 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 134 L C 1.924 178.824 176.870 0.050 0.000 1.074 134 L CA 1.948 56.846 54.840 0.098 0.000 0.745 134 L CB -0.451 41.630 42.059 0.035 0.000 0.898 134 L HN 0.128 nan 8.230 nan 0.000 0.433 135 D N 0.031 120.440 120.400 0.015 0.000 2.123 135 D HA -0.161 4.479 4.640 -0.001 0.000 0.200 135 D C 2.257 178.556 176.300 -0.001 0.000 0.976 135 D CA 1.465 55.462 54.000 -0.006 0.000 0.831 135 D CB 0.249 41.031 40.800 -0.029 0.000 0.974 135 D HN 0.285 nan 8.370 nan 0.000 0.469 136 E N 0.661 120.858 120.200 -0.003 0.000 2.077 136 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 136 E C 2.012 178.631 176.600 0.033 0.000 0.989 136 E CA 1.570 57.968 56.400 -0.003 0.000 0.800 136 E CB -0.840 28.840 29.700 -0.034 0.000 0.746 136 E HN 0.216 nan 8.360 nan 0.000 0.452 137 E N 0.127 120.373 120.200 0.075 0.000 2.051 137 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 137 E C 2.193 178.823 176.600 0.051 0.000 0.991 137 E CA 1.116 57.569 56.400 0.088 0.000 0.799 137 E CB -0.615 29.163 29.700 0.130 0.000 0.748 137 E HN 0.355 nan 8.360 nan 0.000 0.449 138 V N 1.006 120.941 119.914 0.037 0.000 2.282 138 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 138 V C 2.269 178.368 176.094 0.008 0.000 1.057 138 V CA 2.190 64.501 62.300 0.019 0.000 1.032 138 V CB -0.368 31.460 31.823 0.008 0.000 0.645 138 V HN 0.270 nan 8.190 nan 0.000 0.447 139 K N -0.756 119.645 120.400 0.002 0.000 2.057 139 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 139 K C 2.067 178.662 176.600 -0.008 0.000 1.049 139 K CA 1.436 57.717 56.287 -0.009 0.000 0.931 139 K CB -0.364 32.127 32.500 -0.015 0.000 0.714 139 K HN 0.269 nan 8.250 nan 0.000 0.440 140 L N 1.492 122.717 121.223 0.004 0.000 2.056 140 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 140 L C 1.872 178.757 176.870 0.024 0.000 1.078 140 L CA 1.523 56.368 54.840 0.010 0.000 0.749 140 L CB -0.256 41.812 42.059 0.016 0.000 0.901 140 L HN 0.131 nan 8.230 nan 0.000 0.433 141 I N -0.548 120.040 120.570 0.031 0.000 2.315 141 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 141 I C 2.426 178.550 176.117 0.013 0.000 1.117 141 I CA 1.168 62.490 61.300 0.037 0.000 1.404 141 I CB -0.330 37.693 38.000 0.039 0.000 1.071 141 I HN 0.255 nan 8.210 nan 0.000 0.419 142 K N 1.908 122.304 120.400 -0.006 0.000 2.026 142 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 142 K C 2.035 178.595 176.600 -0.066 0.000 1.048 142 K CA 1.743 58.014 56.287 -0.027 0.000 0.929 142 K CB -0.263 32.221 32.500 -0.027 0.000 0.713 142 K HN 0.065 nan 8.250 nan 0.000 0.439 143 K N -0.140 120.208 120.400 -0.087 0.000 2.063 143 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 143 K C 2.038 178.452 176.600 -0.309 0.000 1.048 143 K CA 1.919 58.081 56.287 -0.210 0.000 0.928 143 K CB -0.114 32.301 32.500 -0.140 0.000 0.713 143 K HN 0.194 nan 8.250 nan 0.000 0.442 144 M N -0.481 119.079 119.600 -0.067 0.000 2.175 144 M HA -0.042 4.437 4.480 -0.001 0.000 0.264 144 M C 2.250 178.567 176.300 0.028 0.000 1.063 144 M CA 1.574 56.908 55.300 0.057 0.000 1.119 144 M CB -0.339 32.356 32.600 0.158 0.000 1.377 144 M HN 0.416 nan 8.290 nan 0.000 0.415 145 G N 0.475 109.274 108.800 -0.001 0.000 2.446 145 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 145 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 145 G C 1.003 175.894 174.900 -0.015 0.000 1.168 145 G CA 1.202 46.303 45.100 0.000 0.000 0.771 145 G HN 0.330 nan 8.290 nan 0.000 0.551 146 D N 0.107 120.471 120.400 -0.061 0.000 2.104 146 D HA -0.089 4.550 4.640 -0.001 0.000 0.194 146 D C 2.269 178.596 176.300 0.044 0.000 0.994 146 D CA 0.937 54.910 54.000 -0.046 0.000 0.830 146 D CB -0.425 40.306 40.800 -0.113 0.000 0.959 146 D HN 0.271 nan 8.370 nan 0.000 0.452 147 H N -0.021 119.058 119.070 0.016 0.000 2.319 147 H HA -0.085 4.470 4.556 -0.002 0.000 0.299 147 H C 2.165 177.383 175.328 -0.182 0.000 1.092 147 H CA 0.594 56.647 56.048 0.008 0.000 1.302 147 H CB -0.736 29.022 29.762 -0.006 0.000 1.373 147 H HN 0.101 nan 8.280 nan 0.000 0.497 148 L N 0.413 121.647 121.223 0.017 0.000 2.046 148 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 148 L C 2.278 179.096 176.870 -0.086 0.000 1.077 148 L CA 1.755 56.557 54.840 -0.065 0.000 0.747 148 L CB -0.854 41.203 42.059 -0.003 0.000 0.896 148 L HN 0.172 nan 8.230 nan 0.000 0.432 149 T N -0.248 114.283 114.554 -0.039 0.000 2.720 149 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 149 T C 1.777 176.449 174.700 -0.048 0.000 1.037 149 T CA 1.609 63.690 62.100 -0.032 0.000 1.144 149 T CB -0.289 68.574 68.868 -0.007 0.000 0.864 149 T HN 0.422 nan 8.240 nan 0.000 0.444 150 N N 0.786 119.461 118.700 -0.041 0.000 2.142 150 N HA 0.019 4.758 4.740 -0.001 0.000 0.186 150 N C 1.980 177.374 175.510 -0.194 0.000 1.023 150 N CA 0.988 54.021 53.050 -0.029 0.000 0.852 150 N CB -0.236 38.353 38.487 0.171 0.000 0.998 150 N HN 0.368 nan 8.380 nan 0.000 0.424 151 I N 1.861 122.140 120.570 -0.485 0.000 2.118 151 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 151 I C 2.450 178.436 176.117 -0.219 0.000 1.070 151 I CA 1.404 62.396 61.300 -0.514 0.000 1.327 151 I CB -0.349 37.286 38.000 -0.609 0.000 1.034 151 I HN 0.132 nan 8.210 nan 0.000 0.405 152 Q N 0.063 119.773 119.800 -0.150 0.000 2.096 152 Q HA -0.265 4.075 4.340 -0.001 0.000 0.204 152 Q C 2.348 178.318 176.000 -0.050 0.000 0.982 152 Q CA 1.677 57.434 55.803 -0.076 0.000 0.850 152 Q CB -0.251 28.456 28.738 -0.051 0.000 0.901 152 Q HN 0.366 nan 8.270 nan 0.000 0.422 153 R N 0.349 120.821 120.500 -0.047 0.000 2.152 153 R HA -0.089 4.250 4.340 -0.001 0.000 0.232 153 R C 1.510 177.801 176.300 -0.014 0.000 1.117 153 R CA 0.891 56.978 56.100 -0.021 0.000 0.981 153 R CB 0.033 30.328 30.300 -0.009 0.000 0.870 153 R HN 0.243 nan 8.270 nan 0.000 0.451 154 L N 0.336 121.543 121.223 -0.026 0.000 2.592 154 L HA 0.139 4.478 4.340 -0.001 0.000 0.227 154 L C 0.254 177.124 176.870 0.001 0.000 1.127 154 L CA -0.375 54.463 54.840 -0.002 0.000 0.884 154 L CB 0.773 42.837 42.059 0.009 0.000 1.065 154 L HN -0.022 nan 8.230 nan 0.000 0.457 155 V N -0.660 119.248 119.914 -0.010 0.000 3.700 155 V HA 0.604 4.724 4.120 -0.001 0.000 0.277 155 V C 0.592 176.690 176.094 0.006 0.000 1.067 155 V CA -0.236 62.065 62.300 0.000 0.000 0.897 155 V CB 0.705 32.525 31.823 -0.006 0.000 1.231 155 V HN 0.333 nan 8.190 nan 0.000 0.425 156 G N 0.836 109.641 108.800 0.008 0.000 3.379 156 G HA2 0.131 4.090 3.960 -0.001 0.000 0.653 156 G HA3 0.131 4.090 3.960 -0.001 0.000 0.653 156 G C 0.448 175.355 174.900 0.013 0.000 0.872 156 G CA 0.324 45.429 45.100 0.010 0.000 0.754 156 G HN 2.296 nan 8.290 nan 0.000 0.467 157 S N -1.770 113.938 115.700 0.013 0.000 1.467 157 S HA -0.127 4.342 4.470 -0.001 0.000 0.243 157 S C 1.362 175.972 174.600 0.016 0.000 0.713 157 S CA 2.298 60.506 58.200 0.013 0.000 1.248 157 S CB -1.547 61.660 63.200 0.011 0.000 1.485 157 S HN 2.784 nan 8.310 nan 0.000 0.508 158 Q N 0.523 120.335 119.800 0.020 0.000 2.943 158 Q HA 0.888 5.227 4.340 -0.001 0.000 0.327 158 Q C 1.027 177.047 176.000 0.034 0.000 0.937 158 Q CA 0.851 56.670 55.803 0.025 0.000 0.914 158 Q CB 0.332 29.085 28.738 0.026 0.000 1.339 158 Q HN 1.706 nan 8.270 nan 0.000 0.417 159 A N 0.143 122.983 122.820 0.034 0.000 1.873 159 A HA 0.183 4.502 4.320 -0.001 0.000 0.215 159 A C 2.393 180.014 177.584 0.063 0.000 1.186 159 A CA 2.147 54.210 52.037 0.043 0.000 0.616 159 A CB -0.685 18.340 19.000 0.041 0.000 0.823 159 A HN 1.121 nan 8.150 nan 0.000 0.442 160 G N 0.118 108.954 108.800 0.060 0.000 2.491 160 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 160 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 160 G C 1.516 176.474 174.900 0.098 0.000 1.180 160 G CA 1.363 46.506 45.100 0.072 0.000 0.774 160 G HN 0.544 nan 8.290 nan 0.000 0.562 161 L N 1.650 122.919 121.223 0.076 0.000 2.013 161 L HA 0.048 4.388 4.340 -0.001 0.000 0.212 161 L C 2.802 179.760 176.870 0.147 0.000 1.073 161 L CA 2.686 57.588 54.840 0.104 0.000 0.753 161 L CB -1.066 41.032 42.059 0.065 0.000 0.890 161 L HN 0.181 nan 8.230 nan 0.000 0.432 162 G N -1.454 107.408 108.800 0.103 0.000 2.418 162 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 162 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 162 G C 1.511 176.484 174.900 0.123 0.000 1.158 162 G CA 0.747 45.905 45.100 0.096 0.000 0.771 162 G HN 0.559 nan 8.290 nan 0.000 0.545 163 E N -0.758 119.518 120.200 0.127 0.000 2.072 163 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 163 E C 1.993 178.701 176.600 0.181 0.000 0.985 163 E CA 0.748 57.236 56.400 0.148 0.000 0.801 163 E CB -0.321 29.467 29.700 0.147 0.000 0.750 163 E HN 0.557 nan 8.360 nan 0.000 0.452 164 Y N 1.021 121.359 120.300 0.064 0.000 2.097 164 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 164 Y C 1.986 177.896 175.900 0.016 0.000 1.152 164 Y CA 1.957 60.079 58.100 0.036 0.000 1.136 164 Y CB -0.197 38.278 38.460 0.025 0.000 0.975 164 Y HN 0.030 nan 8.280 nan 0.000 0.498 165 L N -1.135 120.103 121.223 0.025 0.000 2.042 165 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 165 L C 2.355 179.152 176.870 -0.122 0.000 1.076 165 L CA 1.573 56.359 54.840 -0.090 0.000 0.749 165 L CB -0.798 41.290 42.059 0.049 0.000 0.893 165 L HN 0.304 nan 8.230 nan 0.000 0.432 166 F N 0.954 120.813 119.950 -0.152 0.000 2.095 166 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 166 F C 2.699 178.334 175.800 -0.274 0.000 1.104 166 F CA 2.018 59.902 58.000 -0.192 0.000 1.232 166 F CB -0.239 38.662 39.000 -0.165 0.000 0.987 166 F HN 0.107 nan 8.300 nan 0.000 0.475 167 E N 0.281 120.327 120.200 -0.258 0.000 2.077 167 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 167 E C 2.336 178.645 176.600 -0.486 0.000 0.989 167 E CA 1.029 57.198 56.400 -0.385 0.000 0.800 167 E CB -0.101 29.472 29.700 -0.212 0.000 0.746 167 E HN 0.301 nan 8.360 nan 0.000 0.452 168 R N -0.012 120.187 120.500 -0.501 0.000 2.073 168 R HA 0.013 4.352 4.340 -0.001 0.000 0.229 168 R C 2.489 178.550 176.300 -0.398 0.000 1.120 168 R CA 0.772 56.581 56.100 -0.484 0.000 0.967 168 R CB -0.400 29.535 30.300 -0.609 0.000 0.862 168 R HN 0.309 nan 8.270 nan 0.000 0.436 169 L N -0.866 120.124 121.223 -0.388 0.000 2.470 169 L HA 0.090 4.429 4.340 -0.001 0.000 0.219 169 L C 1.724 178.374 176.870 -0.366 0.000 1.071 169 L CA 0.589 55.247 54.840 -0.304 0.000 0.850 169 L CB 0.056 41.992 42.059 -0.204 0.000 1.040 169 L HN 0.088 nan 8.230 nan 0.000 0.475 170 T N -0.273 113.928 114.554 -0.589 0.000 2.988 170 T HA 0.118 4.467 4.350 -0.001 0.000 0.240 170 T C 1.898 176.187 174.700 -0.685 0.000 1.014 170 T CA 0.522 62.204 62.100 -0.696 0.000 1.155 170 T CB 0.164 68.365 68.868 -1.111 0.000 0.872 170 T HN 0.044 nan 8.240 nan 0.000 0.440 171 L N 0.235 120.957 121.223 -0.836 0.000 2.068 171 L HA 0.183 4.522 4.340 -0.001 0.000 0.204 171 L C 1.562 178.129 176.870 -0.505 0.000 1.076 171 L CA 0.773 55.205 54.840 -0.679 0.000 0.753 171 L CB -0.198 41.428 42.059 -0.722 0.000 0.910 171 L HN 0.102 nan 8.230 nan 0.000 0.439 172 K N -0.249 119.809 120.400 -0.569 0.000 2.102 172 K HA 0.179 4.498 4.320 -0.001 0.000 0.244 172 K C -0.289 176.005 176.600 -0.510 0.000 1.021 172 K CA -0.231 55.559 56.287 -0.830 0.000 0.913 172 K CB 0.844 32.879 32.500 -0.776 0.000 1.062 172 K HN 0.252 nan 8.250 nan 0.000 0.485 173 H N -1.251 117.749 119.070 -0.117 0.000 4.528 173 H HA 0.344 4.899 4.556 -0.001 0.000 0.354 173 H C -0.093 175.194 175.328 -0.069 0.000 1.295 173 H CA -0.467 55.527 56.048 -0.089 0.000 0.752 173 H CB -0.249 29.468 29.762 -0.075 0.000 1.173 173 H HN 0.642 nan 8.280 nan 0.000 0.650 174 D N 0.000 120.517 120.400 0.195 0.000 6.856 174 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 174 D CA 0.000 54.030 54.000 0.049 0.000 0.868 174 D CB 0.000 40.800 40.800 0.000 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683