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 3h7g_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TPDAMKAAIV 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 Q N 2.073 121.863 119.800 -0.017 0.000 2.408 3 Q HA 0.311 4.650 4.340 -0.002 0.000 0.205 3 Q C 1.649 177.633 176.000 -0.026 0.000 0.919 3 Q CA 1.046 56.838 55.803 -0.018 0.000 0.932 3 Q CB -0.255 28.473 28.738 -0.017 0.000 1.058 3 Q HN 0.821 nan 8.270 nan 0.000 0.517 4 I N -3.052 117.497 120.570 -0.036 0.000 4.312 4 I HA 0.317 4.486 4.170 -0.002 0.000 0.324 4 I C 0.864 176.946 176.117 -0.059 0.000 1.298 4 I CA -0.718 60.551 61.300 -0.052 0.000 1.231 4 I CB 0.285 38.243 38.000 -0.070 0.000 1.152 4 I HN -0.119 nan 8.210 nan 0.000 0.421 5 R N 3.104 123.577 120.500 -0.044 0.000 2.484 5 R HA 0.139 4.477 4.340 -0.002 0.000 0.293 5 R C -0.465 175.829 176.300 -0.009 0.000 1.023 5 R CA 0.494 56.577 56.100 -0.029 0.000 1.037 5 R CB 0.350 30.661 30.300 0.017 0.000 0.951 5 R HN 0.520 nan 8.270 nan 0.000 0.418 6 Q N 3.716 123.512 119.800 -0.006 0.000 2.280 6 Q HA 0.080 4.419 4.340 -0.002 0.000 0.259 6 Q C -1.064 174.959 176.000 0.039 0.000 0.964 6 Q CA -0.564 55.243 55.803 0.007 0.000 0.844 6 Q CB 1.240 29.967 28.738 -0.018 0.000 1.334 6 Q HN 0.812 nan 8.270 nan 0.000 0.423 7 N N 2.189 120.920 118.700 0.052 0.000 2.725 7 N HA -0.262 4.477 4.740 -0.002 0.000 0.249 7 N C -2.142 173.448 175.510 0.134 0.000 1.103 7 N CA 1.018 54.108 53.050 0.067 0.000 0.707 7 N CB -0.956 37.564 38.487 0.054 0.000 1.043 7 N HN 0.580 nan 8.380 nan 0.000 0.553 8 Y N 0.724 121.002 120.300 -0.036 0.000 2.447 8 Y HA 0.462 5.011 4.550 -0.002 0.000 0.325 8 Y C 0.119 175.997 175.900 -0.038 0.000 0.976 8 Y CA -0.743 57.332 58.100 -0.042 0.000 1.280 8 Y CB 0.363 38.786 38.460 -0.061 0.000 1.104 8 Y HN 0.225 nan 8.280 nan 0.000 0.486 9 S N 1.464 116.993 115.700 -0.286 0.000 2.585 9 S HA 0.067 4.536 4.470 -0.002 0.000 0.273 9 S C 1.329 175.729 174.600 -0.333 0.000 1.339 9 S CA 0.068 58.125 58.200 -0.238 0.000 1.028 9 S CB 1.177 64.271 63.200 -0.176 0.000 0.906 9 S HN 0.790 nan 8.310 nan 0.000 0.528 10 T N -0.505 113.935 114.554 -0.191 0.000 2.833 10 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 10 T C 1.225 175.819 174.700 -0.177 0.000 1.054 10 T CA 1.402 63.403 62.100 -0.165 0.000 1.135 10 T CB -0.663 68.150 68.868 -0.093 0.000 0.869 10 T HN 0.687 nan 8.240 nan 0.000 0.466 11 E N 0.993 121.095 120.200 -0.163 0.000 2.051 11 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 11 E C 2.393 178.889 176.600 -0.173 0.000 0.991 11 E CA 1.016 57.334 56.400 -0.137 0.000 0.799 11 E CB -0.663 28.973 29.700 -0.107 0.000 0.748 11 E HN 0.352 nan 8.360 nan 0.000 0.449 12 V N 0.983 120.742 119.914 -0.259 0.000 2.358 12 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 12 V C 2.356 178.256 176.094 -0.323 0.000 1.047 12 V CA 1.994 64.120 62.300 -0.290 0.000 1.035 12 V CB -0.436 31.164 31.823 -0.372 0.000 0.658 12 V HN 0.323 nan 8.190 nan 0.000 0.452 13 E N 0.399 120.308 120.200 -0.485 0.000 2.070 13 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 13 E C 2.211 178.739 176.600 -0.121 0.000 1.004 13 E CA 1.722 57.964 56.400 -0.264 0.000 0.805 13 E CB -0.237 29.339 29.700 -0.206 0.000 0.744 13 E HN 0.561 nan 8.360 nan 0.000 0.451 14 A N 1.056 123.802 122.820 -0.124 0.000 1.902 14 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 14 A C 2.391 179.934 177.584 -0.068 0.000 1.181 14 A CA 1.838 53.825 52.037 -0.083 0.000 0.623 14 A CB -0.742 18.215 19.000 -0.073 0.000 0.818 14 A HN 0.433 nan 8.150 nan 0.000 0.443 15 A N -0.632 122.144 122.820 -0.074 0.000 1.930 15 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 15 A C 2.207 179.769 177.584 -0.037 0.000 1.175 15 A CA 1.684 53.692 52.037 -0.048 0.000 0.627 15 A CB -0.812 18.158 19.000 -0.051 0.000 0.815 15 A HN 0.362 nan 8.150 nan 0.000 0.443 16 V N 0.960 120.845 119.914 -0.047 0.000 2.343 16 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 16 V C 2.298 178.364 176.094 -0.047 0.000 1.051 16 V CA 2.071 64.349 62.300 -0.037 0.000 1.036 16 V CB -0.926 30.892 31.823 -0.008 0.000 0.654 16 V HN 0.547 nan 8.190 nan 0.000 0.451 17 N N 0.288 118.948 118.700 -0.067 0.000 2.104 17 N HA -0.156 4.582 4.740 -0.002 0.000 0.190 17 N C 1.977 177.456 175.510 -0.051 0.000 1.024 17 N CA 1.403 54.392 53.050 -0.101 0.000 0.853 17 N CB -0.337 38.073 38.487 -0.128 0.000 1.008 17 N HN 0.479 nan 8.380 nan 0.000 0.424 18 R N 0.116 120.602 120.500 -0.023 0.000 2.092 18 R HA -0.044 4.295 4.340 -0.002 0.000 0.231 18 R C 2.012 178.342 176.300 0.051 0.000 1.119 18 R CA 0.601 56.709 56.100 0.012 0.000 0.970 18 R CB -0.405 29.900 30.300 0.008 0.000 0.864 18 R HN 0.120 nan 8.270 nan 0.000 0.440 19 L N 0.733 121.986 121.223 0.050 0.000 2.093 19 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 19 L C 2.078 179.056 176.870 0.181 0.000 1.085 19 L CA 1.407 56.316 54.840 0.114 0.000 0.755 19 L CB -0.253 41.835 42.059 0.048 0.000 0.904 19 L HN -0.099 nan 8.230 nan 0.000 0.435 20 V N 0.187 120.155 119.914 0.091 0.000 2.287 20 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 20 V C 2.518 178.729 176.094 0.194 0.000 1.053 20 V CA 2.120 64.497 62.300 0.128 0.000 1.027 20 V CB -0.934 30.915 31.823 0.043 0.000 0.646 20 V HN 0.639 nan 8.190 nan 0.000 0.447 21 N N 0.201 118.986 118.700 0.141 0.000 2.104 21 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 21 N C 1.874 177.478 175.510 0.156 0.000 1.024 21 N CA 1.640 54.778 53.050 0.148 0.000 0.853 21 N CB -0.092 38.456 38.487 0.103 0.000 1.008 21 N HN 0.450 nan 8.380 nan 0.000 0.424 22 L N -0.401 120.916 121.223 0.156 0.000 2.046 22 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 22 L C 2.201 179.135 176.870 0.107 0.000 1.077 22 L CA 1.134 56.043 54.840 0.115 0.000 0.747 22 L CB -0.684 41.433 42.059 0.096 0.000 0.896 22 L HN 0.197 nan 8.230 nan 0.000 0.432 23 Y N -0.035 120.330 120.300 0.107 0.000 2.200 23 Y HA -0.203 4.346 4.550 -0.002 0.000 0.290 23 Y C 2.472 178.458 175.900 0.143 0.000 1.137 23 Y CA 1.104 59.288 58.100 0.141 0.000 1.163 23 Y CB -0.095 38.470 38.460 0.176 0.000 0.988 23 Y HN 0.051 nan 8.280 nan 0.000 0.518 24 L N -0.642 120.747 121.223 0.278 0.000 2.093 24 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 24 L C 2.621 179.595 176.870 0.174 0.000 1.085 24 L CA 1.211 56.173 54.840 0.204 0.000 0.755 24 L CB -0.457 41.708 42.059 0.177 0.000 0.904 24 L HN 0.136 nan 8.230 nan 0.000 0.435 25 R N 0.203 120.797 120.500 0.156 0.000 2.081 25 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 25 R C 2.343 178.701 176.300 0.095 0.000 1.131 25 R CA 1.384 57.578 56.100 0.158 0.000 0.960 25 R CB -0.200 30.168 30.300 0.115 0.000 0.856 25 R HN 0.353 nan 8.270 nan 0.000 0.436 26 A N -0.081 122.749 122.820 0.017 0.000 1.883 26 A HA -0.195 4.123 4.320 -0.002 0.000 0.217 26 A C 2.160 179.733 177.584 -0.017 0.000 1.186 26 A CA 1.978 53.950 52.037 -0.109 0.000 0.624 26 A CB -0.834 18.084 19.000 -0.136 0.000 0.822 26 A HN 0.433 nan 8.150 nan 0.000 0.444 27 S N -1.967 113.832 115.700 0.165 0.000 2.365 27 S HA -0.217 4.252 4.470 -0.002 0.000 0.225 27 S C 1.950 176.714 174.600 0.272 0.000 1.039 27 S CA 1.791 60.145 58.200 0.256 0.000 1.033 27 S CB -0.536 62.800 63.200 0.226 0.000 0.887 27 S HN 0.613 nan 8.310 nan 0.000 0.447 28 Y N 2.352 122.696 120.300 0.075 0.000 2.181 28 Y HA -0.057 4.491 4.550 -0.002 0.000 0.288 28 Y C 2.682 178.609 175.900 0.044 0.000 1.146 28 Y CA 1.796 59.941 58.100 0.074 0.000 1.164 28 Y CB -1.228 37.271 38.460 0.065 0.000 0.982 28 Y HN 0.280 nan 8.280 nan 0.000 0.515 29 T N -0.205 114.341 114.554 -0.013 0.000 2.746 29 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 29 T C 1.603 176.109 174.700 -0.323 0.000 1.039 29 T CA 1.869 63.832 62.100 -0.228 0.000 1.142 29 T CB -0.577 68.076 68.868 -0.358 0.000 0.866 29 T HN 0.307 nan 8.240 nan 0.000 0.444 30 Y N 0.755 120.985 120.300 -0.118 0.000 2.293 30 Y HA 0.079 4.628 4.550 -0.001 0.000 0.291 30 Y C 2.098 177.991 175.900 -0.011 0.000 1.137 30 Y CA -0.214 57.806 58.100 -0.134 0.000 1.202 30 Y CB -0.806 37.643 38.460 -0.018 0.000 0.990 30 Y HN 0.112 nan 8.280 nan 0.000 0.537 31 L N -0.877 120.497 121.223 0.251 0.000 2.017 31 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 31 L C 2.606 179.679 176.870 0.339 0.000 1.073 31 L CA 2.123 57.159 54.840 0.326 0.000 0.745 31 L CB -1.030 41.266 42.059 0.396 0.000 0.894 31 L HN 0.174 nan 8.230 nan 0.000 0.432 32 S N -1.090 114.724 115.700 0.190 0.000 2.368 32 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 32 S C 2.064 176.788 174.600 0.206 0.000 1.029 32 S CA 1.447 59.794 58.200 0.244 0.000 0.988 32 S CB -0.408 62.938 63.200 0.244 0.000 0.838 32 S HN 0.460 nan 8.310 nan 0.000 0.462 33 L N 0.929 122.008 121.223 -0.240 0.000 2.012 33 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 33 L C 2.813 179.828 176.870 0.241 0.000 1.073 33 L CA 1.438 55.995 54.840 -0.471 0.000 0.748 33 L CB -1.042 40.351 42.059 -1.111 0.000 0.891 33 L HN 0.497 nan 8.230 nan 0.000 0.431 34 G N -0.692 108.263 108.800 0.259 0.000 2.459 34 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 34 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 34 G C 1.400 176.412 174.900 0.188 0.000 1.183 34 G CA 0.688 45.957 45.100 0.282 0.000 0.776 34 G HN 0.252 nan 8.290 nan 0.000 0.552 35 F N -0.675 119.443 119.950 0.279 0.000 2.293 35 F HA 0.048 4.573 4.527 -0.002 0.000 0.300 35 F C 2.279 178.217 175.800 0.231 0.000 1.086 35 F CA 0.882 59.020 58.000 0.230 0.000 1.375 35 F CB -0.234 38.875 39.000 0.182 0.000 1.045 35 F HN 0.223 nan 8.300 nan 0.000 0.516 36 Y N -0.197 120.283 120.300 0.300 0.000 2.145 36 Y HA -0.271 4.278 4.550 -0.002 0.000 0.286 36 Y C 1.804 177.701 175.900 -0.005 0.000 1.145 36 Y CA 1.537 59.719 58.100 0.137 0.000 1.148 36 Y CB -0.864 37.700 38.460 0.174 0.000 0.981 36 Y HN -0.004 nan 8.280 nan 0.000 0.507 37 F N 0.177 120.218 119.950 0.152 0.000 2.699 37 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 37 F C 1.844 177.646 175.800 0.003 0.000 1.154 37 F CA 1.446 59.470 58.000 0.039 0.000 1.457 37 F CB -0.348 38.778 39.000 0.210 0.000 1.106 37 F HN 0.166 nan 8.300 nan 0.000 0.585 38 D N -0.264 120.226 120.400 0.150 0.000 2.349 38 D HA -0.008 4.631 4.640 -0.002 0.000 0.215 38 D C 0.760 177.108 176.300 0.080 0.000 1.016 38 D CA 0.090 54.159 54.000 0.116 0.000 0.870 38 D CB 0.174 41.050 40.800 0.126 0.000 0.917 38 D HN 0.006 nan 8.370 nan 0.000 0.524 39 R N 1.075 121.575 120.500 -0.000 0.000 2.623 39 R HA 0.006 4.344 4.340 -0.002 0.000 0.271 39 R C 1.340 177.620 176.300 -0.033 0.000 1.043 39 R CA 0.595 56.675 56.100 -0.033 0.000 1.083 39 R CB 0.490 30.702 30.300 -0.146 0.000 0.974 39 R HN 0.366 nan 8.270 nan 0.000 0.436 40 D N 2.151 122.548 120.400 -0.005 0.000 2.263 40 D HA -0.186 4.453 4.640 -0.002 0.000 0.208 40 D C 0.413 176.702 176.300 -0.019 0.000 0.971 40 D CA 1.194 55.194 54.000 -0.001 0.000 0.867 40 D CB 0.035 40.841 40.800 0.010 0.000 0.929 40 D HN 0.601 nan 8.370 nan 0.000 0.492 41 D N 0.276 120.650 120.400 -0.043 0.000 2.328 41 D HA 0.004 4.643 4.640 -0.002 0.000 0.221 41 D C 1.554 177.805 176.300 -0.082 0.000 1.072 41 D CA -0.161 53.810 54.000 -0.047 0.000 0.850 41 D CB 0.605 41.383 40.800 -0.037 0.000 0.922 41 D HN 0.270 nan 8.370 nan 0.000 0.516 42 V N 0.002 119.843 119.914 -0.121 0.000 3.134 42 V HA 0.424 4.543 4.120 -0.002 0.000 0.222 42 V C 0.960 177.050 176.094 -0.007 0.000 1.247 42 V CA 0.270 62.479 62.300 -0.151 0.000 1.281 42 V CB -0.593 30.934 31.823 -0.493 0.000 1.169 42 V HN 0.307 nan 8.190 nan 0.000 0.512 43 A N 0.944 123.768 122.820 0.006 0.000 2.578 43 A HA -0.187 4.132 4.320 -0.002 0.000 0.298 43 A C -0.196 177.444 177.584 0.093 0.000 1.472 43 A CA 0.784 52.852 52.037 0.051 0.000 0.734 43 A CB -2.064 16.955 19.000 0.032 0.000 1.091 43 A HN 0.485 nan 8.150 nan 0.000 0.426 44 L N 0.186 121.504 121.223 0.159 0.000 2.408 44 L HA 0.312 4.651 4.340 -0.002 0.000 0.257 44 L C 1.367 178.264 176.870 0.044 0.000 1.053 44 L CA -0.016 54.896 54.840 0.119 0.000 0.922 44 L CB 1.166 43.353 42.059 0.213 0.000 1.261 44 L HN 0.684 nan 8.230 nan 0.000 0.458 45 E N 2.255 122.420 120.200 -0.058 0.000 2.077 45 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 45 E C 1.892 178.369 176.600 -0.206 0.000 0.989 45 E CA 1.544 57.867 56.400 -0.129 0.000 0.800 45 E CB 0.248 29.821 29.700 -0.211 0.000 0.746 45 E HN 0.842 nan 8.360 nan 0.000 0.452 46 G N 0.408 109.083 108.800 -0.209 0.000 2.432 46 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 46 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 46 G C 1.609 176.427 174.900 -0.137 0.000 1.135 46 G CA 0.990 45.989 45.100 -0.169 0.000 0.767 46 G HN 0.233 nan 8.290 nan 0.000 0.550 47 V N 0.351 120.159 119.914 -0.177 0.000 2.323 47 V HA -0.182 3.937 4.120 -0.002 0.000 0.244 47 V C 2.965 179.012 176.094 -0.078 0.000 1.041 47 V CA 1.482 63.599 62.300 -0.305 0.000 1.025 47 V CB -0.768 30.663 31.823 -0.653 0.000 0.656 47 V HN 0.608 nan 8.190 nan 0.000 0.451 48 C N 0.400 119.766 119.300 0.111 0.000 2.398 48 C HA -0.266 4.193 4.460 -0.002 0.000 0.276 48 C C 2.751 177.859 174.990 0.197 0.000 1.222 48 C CA 1.857 61.011 59.018 0.225 0.000 1.746 48 C CB -1.182 26.670 27.740 0.186 0.000 2.039 48 C HN 0.693 nan 8.230 nan 0.000 0.470 49 H N -0.943 118.119 119.070 -0.013 0.000 2.353 49 H HA -0.066 4.488 4.556 -0.002 0.000 0.300 49 H C 1.891 177.186 175.328 -0.055 0.000 1.090 49 H CA 2.137 58.165 56.048 -0.034 0.000 1.327 49 H CB -0.970 28.777 29.762 -0.025 0.000 1.383 49 H HN 0.670 nan 8.280 nan 0.000 0.508 50 F N 0.162 120.034 119.950 -0.129 0.000 2.095 50 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 50 F C 1.926 177.531 175.800 -0.325 0.000 1.104 50 F CA 1.463 59.276 58.000 -0.311 0.000 1.232 50 F CB -0.700 37.973 39.000 -0.544 0.000 0.987 50 F HN 0.093 nan 8.300 nan 0.000 0.475 51 F N -0.119 119.767 119.950 -0.107 0.000 2.259 51 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 51 F C 2.661 178.334 175.800 -0.213 0.000 1.088 51 F CA 0.910 58.770 58.000 -0.233 0.000 1.358 51 F CB -0.503 38.523 39.000 0.043 0.000 1.040 51 F HN -0.149 nan 8.300 nan 0.000 0.505 52 R N 0.945 121.462 120.500 0.028 0.000 2.091 52 R HA -0.237 4.102 4.340 -0.002 0.000 0.238 52 R C 2.151 178.391 176.300 -0.101 0.000 1.136 52 R CA 2.001 58.080 56.100 -0.035 0.000 0.959 52 R CB -0.277 29.963 30.300 -0.100 0.000 0.856 52 R HN 0.190 nan 8.270 nan 0.000 0.437 53 E N 0.723 120.814 120.200 -0.182 0.000 2.077 53 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 53 E C 1.961 178.410 176.600 -0.252 0.000 0.989 53 E CA 1.382 57.659 56.400 -0.205 0.000 0.800 53 E CB -0.286 29.279 29.700 -0.225 0.000 0.746 53 E HN 0.459 nan 8.360 nan 0.000 0.452 54 L N -0.088 120.879 121.223 -0.427 0.000 2.093 54 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 54 L C 2.535 179.262 176.870 -0.238 0.000 1.085 54 L CA 0.953 55.466 54.840 -0.545 0.000 0.755 54 L CB -0.643 40.680 42.059 -1.226 0.000 0.904 54 L HN 0.240 nan 8.230 nan 0.000 0.435 55 A N 0.046 122.827 122.820 -0.066 0.000 1.908 55 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 55 A C 2.272 179.917 177.584 0.102 0.000 1.181 55 A CA 2.101 54.229 52.037 0.153 0.000 0.627 55 A CB -0.553 18.558 19.000 0.185 0.000 0.818 55 A HN 0.501 nan 8.150 nan 0.000 0.445 56 E N -0.193 120.024 120.200 0.028 0.000 2.051 56 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 56 E C 1.927 178.545 176.600 0.030 0.000 0.991 56 E CA 1.373 57.788 56.400 0.024 0.000 0.799 56 E CB -0.183 29.507 29.700 -0.016 0.000 0.748 56 E HN 0.743 nan 8.360 nan 0.000 0.449 57 E N 0.111 120.308 120.200 -0.006 0.000 2.085 57 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 57 E C 2.150 178.821 176.600 0.118 0.000 0.994 57 E CA 1.020 57.426 56.400 0.011 0.000 0.801 57 E CB 0.074 29.745 29.700 -0.049 0.000 0.743 57 E HN 0.100 nan 8.360 nan 0.000 0.453 58 K N 0.599 121.108 120.400 0.182 0.000 2.097 58 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 58 K C 2.063 178.865 176.600 0.336 0.000 1.050 58 K CA 0.731 57.223 56.287 0.342 0.000 0.938 58 K CB -0.313 32.375 32.500 0.312 0.000 0.718 58 K HN 0.058 nan 8.250 nan 0.000 0.442 59 R N 1.564 122.193 120.500 0.216 0.000 2.081 59 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 59 R C 1.926 178.312 176.300 0.144 0.000 1.131 59 R CA 1.524 57.729 56.100 0.174 0.000 0.960 59 R CB 0.046 30.420 30.300 0.122 0.000 0.856 59 R HN 0.262 nan 8.270 nan 0.000 0.436 60 E N -1.036 119.227 120.200 0.105 0.000 2.110 60 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 60 E C 1.882 178.516 176.600 0.057 0.000 0.988 60 E CA 1.115 57.548 56.400 0.055 0.000 0.804 60 E CB -0.198 29.507 29.700 0.008 0.000 0.745 60 E HN 0.567 nan 8.360 nan 0.000 0.458 61 G N 1.274 110.135 108.800 0.102 0.000 2.421 61 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.216 61 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.216 61 G C 1.710 176.679 174.900 0.115 0.000 1.171 61 G CA 0.936 46.088 45.100 0.086 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.543 62 A N 0.918 123.828 122.820 0.151 0.000 1.908 62 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 62 A C 2.177 179.849 177.584 0.146 0.000 1.181 62 A CA 2.078 54.208 52.037 0.156 0.000 0.627 62 A CB -0.452 18.690 19.000 0.237 0.000 0.818 62 A HN 0.475 nan 8.150 nan 0.000 0.445 63 E N -1.024 119.257 120.200 0.136 0.000 2.106 63 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 63 E C 2.296 178.964 176.600 0.113 0.000 0.984 63 E CA 1.062 57.531 56.400 0.114 0.000 0.806 63 E CB -0.146 29.603 29.700 0.082 0.000 0.750 63 E HN 0.600 nan 8.360 nan 0.000 0.458 64 R N 0.738 121.318 120.500 0.133 0.000 2.081 64 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 64 R C 2.267 178.763 176.300 0.326 0.000 1.131 64 R CA 0.903 57.119 56.100 0.192 0.000 0.960 64 R CB -0.135 30.246 30.300 0.134 0.000 0.856 64 R HN 0.151 nan 8.270 nan 0.000 0.436 65 L N 0.518 121.929 121.223 0.314 0.000 2.046 65 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 65 L C 2.361 179.246 176.870 0.025 0.000 1.077 65 L CA 1.204 56.143 54.840 0.164 0.000 0.747 65 L CB -0.310 41.767 42.059 0.030 0.000 0.896 65 L HN 0.259 nan 8.230 nan 0.000 0.432 66 L N -0.400 120.856 121.223 0.056 0.000 2.056 66 L HA -0.237 4.102 4.340 -0.002 0.000 0.207 66 L C 2.679 179.553 176.870 0.006 0.000 1.078 66 L CA 1.290 56.148 54.840 0.030 0.000 0.749 66 L CB -0.473 41.650 42.059 0.106 0.000 0.901 66 L HN 0.232 nan 8.230 nan 0.000 0.433 67 K N -0.027 120.391 120.400 0.028 0.000 2.063 67 K HA -0.251 4.068 4.320 -0.002 0.000 0.208 67 K C 2.281 178.847 176.600 -0.058 0.000 1.048 67 K CA 1.527 57.817 56.287 0.006 0.000 0.928 67 K CB -0.095 32.428 32.500 0.037 0.000 0.713 67 K HN 0.148 nan 8.250 nan 0.000 0.442 68 M N 1.074 120.607 119.600 -0.110 0.000 2.132 68 M HA -0.196 4.283 4.480 -0.002 0.000 0.263 68 M C 2.123 178.244 176.300 -0.299 0.000 1.065 68 M CA 1.781 56.907 55.300 -0.290 0.000 1.122 68 M CB -0.428 31.708 32.600 -0.774 0.000 1.365 68 M HN 0.210 nan 8.290 nan 0.000 0.411 69 Q N 1.132 120.805 119.800 -0.212 0.000 2.045 69 Q HA -0.213 4.126 4.340 -0.002 0.000 0.206 69 Q C 1.575 177.461 176.000 -0.189 0.000 0.991 69 Q CA 2.565 58.271 55.803 -0.162 0.000 0.851 69 Q CB -0.358 28.333 28.738 -0.078 0.000 0.911 69 Q HN 0.528 nan 8.270 nan 0.000 0.418 70 N N -0.307 118.314 118.700 -0.132 0.000 2.188 70 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 70 N C 1.613 177.030 175.510 -0.155 0.000 1.018 70 N CA 1.220 54.203 53.050 -0.112 0.000 0.858 70 N CB -0.162 38.290 38.487 -0.058 0.000 0.989 70 N HN 0.425 nan 8.380 nan 0.000 0.426 71 Q N -0.032 119.660 119.800 -0.179 0.000 2.181 71 Q HA -0.007 4.332 4.340 -0.002 0.000 0.205 71 Q C 1.304 177.125 176.000 -0.299 0.000 0.980 71 Q CA 0.986 56.671 55.803 -0.196 0.000 0.862 71 Q CB 0.135 28.771 28.738 -0.170 0.000 0.905 71 Q HN 0.179 nan 8.270 nan 0.000 0.429 72 R N -1.125 119.104 120.500 -0.452 0.000 2.297 72 R HA 0.081 4.420 4.340 -0.002 0.000 0.197 72 R C 1.121 177.144 176.300 -0.463 0.000 0.943 72 R CA 0.823 56.528 56.100 -0.658 0.000 1.038 72 R CB 0.451 29.905 30.300 -1.410 0.000 0.957 72 R HN 0.430 nan 8.270 nan 0.000 0.484 73 G N 0.149 108.778 108.800 -0.285 0.000 2.141 73 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 73 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 73 G C 0.522 175.394 174.900 -0.047 0.000 0.982 73 G CA 0.102 45.122 45.100 -0.134 0.000 0.662 73 G HN 0.592 nan 8.290 nan 0.000 0.527 74 G N -0.799 107.976 108.800 -0.042 0.000 2.599 74 G HA2 0.533 4.492 3.960 -0.002 0.000 0.264 74 G HA3 0.533 4.492 3.960 -0.002 0.000 0.264 74 G C 0.056 174.971 174.900 0.024 0.000 1.200 74 G CA -0.073 45.102 45.100 0.125 0.000 0.896 74 G HN 0.599 nan 8.290 nan 0.000 0.536 75 R N 0.301 120.812 120.500 0.018 0.000 2.310 75 R HA 0.536 4.874 4.340 -0.002 0.000 0.324 75 R C 0.125 176.386 176.300 -0.065 0.000 0.955 75 R CA -0.608 55.481 56.100 -0.019 0.000 0.830 75 R CB 0.872 31.164 30.300 -0.013 0.000 1.154 75 R HN 0.593 nan 8.270 nan 0.000 0.458 76 A N 5.741 128.501 122.820 -0.098 0.000 2.488 76 A HA 0.317 4.636 4.320 -0.002 0.000 0.249 76 A C -0.550 176.851 177.584 -0.305 0.000 1.083 76 A CA 0.002 51.888 52.037 -0.252 0.000 0.768 76 A CB 0.201 19.052 19.000 -0.247 0.000 1.017 76 A HN 0.728 nan 8.150 nan 0.000 0.496 77 L N 2.346 123.313 121.223 -0.427 0.000 2.410 77 L HA 0.537 4.876 4.340 -0.002 0.000 0.270 77 L C -1.180 175.417 176.870 -0.453 0.000 0.983 77 L CA -0.301 54.360 54.840 -0.299 0.000 0.822 77 L CB 1.876 43.859 42.059 -0.127 0.000 1.285 77 L HN 0.698 nan 8.230 nan 0.000 0.409 78 F N 1.443 121.402 119.950 0.014 0.000 2.450 78 F HA 0.531 5.057 4.527 -0.002 0.000 0.332 78 F C 0.399 176.209 175.800 0.015 0.000 1.093 78 F CA -0.553 57.457 58.000 0.016 0.000 1.003 78 F CB 1.632 40.640 39.000 0.012 0.000 1.151 78 F HN 0.370 nan 8.300 nan 0.000 0.474 79 Q N 0.658 120.577 119.800 0.198 0.000 2.418 79 Q HA 0.294 4.633 4.340 -0.002 0.000 0.276 79 Q C -1.172 174.899 176.000 0.119 0.000 1.081 79 Q CA -1.065 54.811 55.803 0.123 0.000 0.864 79 Q CB 1.398 30.182 28.738 0.077 0.000 1.384 79 Q HN 0.506 nan 8.270 nan 0.000 0.467 80 D N 0.878 121.327 120.400 0.082 0.000 2.478 80 D HA 0.041 4.680 4.640 -0.002 0.000 0.234 80 D C -0.285 176.064 176.300 0.081 0.000 1.154 80 D CA 0.603 54.644 54.000 0.069 0.000 0.874 80 D CB 0.432 41.268 40.800 0.059 0.000 1.198 80 D HN 0.191 nan 8.370 nan 0.000 0.455 81 L N 3.119 124.384 121.223 0.070 0.000 2.255 81 L HA 0.140 4.479 4.340 -0.002 0.000 0.289 81 L C 0.523 177.489 176.870 0.161 0.000 1.046 81 L CA -0.830 54.071 54.840 0.101 0.000 0.816 81 L CB 0.673 42.749 42.059 0.029 0.000 1.197 81 L HN 0.116 nan 8.230 nan 0.000 0.427 82 Q N 3.736 123.627 119.800 0.152 0.000 2.337 82 Q HA 0.063 4.402 4.340 -0.002 0.000 0.270 82 Q C 0.014 176.132 176.000 0.195 0.000 1.002 82 Q CA -0.022 55.865 55.803 0.139 0.000 0.888 82 Q CB 1.020 29.810 28.738 0.087 0.000 1.222 82 Q HN 0.501 nan 8.270 nan 0.000 0.400 83 K N 2.116 122.606 120.400 0.150 0.000 2.440 83 K HA 0.196 4.515 4.320 -0.002 0.000 0.270 83 K C -2.247 174.328 176.600 -0.041 0.000 0.980 83 K CA -1.129 55.181 56.287 0.039 0.000 0.953 83 K CB -0.413 32.088 32.500 0.001 0.000 0.925 83 K HN 0.168 nan 8.250 nan 0.000 0.497 84 P HA -0.066 nan 4.420 nan 0.000 0.270 84 P C 0.289 177.575 177.300 -0.024 0.000 1.223 84 P CA -0.241 62.848 63.100 -0.018 0.000 0.785 84 P CB 0.743 32.492 31.700 0.081 0.000 0.923 85 S N -0.499 115.215 115.700 0.022 0.000 2.481 85 S HA -0.072 4.397 4.470 -0.002 0.000 0.231 85 S C 0.460 174.895 174.600 -0.275 0.000 0.996 85 S CA 0.628 58.781 58.200 -0.080 0.000 0.942 85 S CB -0.427 62.764 63.200 -0.014 0.000 0.768 85 S HN 0.525 nan 8.310 nan 0.000 0.520 86 Q N -0.355 119.098 119.800 -0.579 0.000 2.423 86 Q HA 0.423 4.762 4.340 -0.002 0.000 0.278 86 Q C -0.789 174.683 176.000 -0.881 0.000 1.097 86 Q CA -0.777 54.474 55.803 -0.920 0.000 0.809 86 Q CB 1.849 29.668 28.738 -1.532 0.000 1.391 86 Q HN 0.020 nan 8.270 nan 0.000 0.428 87 D N 0.495 120.508 120.400 -0.646 0.000 2.338 87 D HA 0.051 4.690 4.640 -0.002 0.000 0.208 87 D C -0.424 175.574 176.300 -0.503 0.000 0.997 87 D CA 0.949 54.695 54.000 -0.423 0.000 0.880 87 D CB 0.809 41.470 40.800 -0.231 0.000 0.980 87 D HN 0.409 nan 8.370 nan 0.000 0.509 88 E N -0.885 118.877 120.200 -0.730 0.000 2.266 88 E HA 0.268 4.617 4.350 -0.002 0.000 0.268 88 E C -0.501 175.441 176.600 -1.098 0.000 0.879 88 E CA -0.593 55.361 56.400 -0.744 0.000 0.762 88 E CB 1.870 31.391 29.700 -0.298 0.000 1.199 88 E HN 0.020 nan 8.360 nan 0.000 0.422 89 W N 1.610 122.097 121.300 -1.355 0.000 2.862 89 W HA 0.313 4.972 4.660 -0.001 0.000 0.376 89 W C 1.048 177.316 176.519 -0.418 0.000 1.028 89 W CA 0.266 57.128 57.345 -0.804 0.000 1.757 89 W CB 0.972 30.017 29.460 -0.691 0.000 1.128 89 W HN 0.974 nan 8.180 nan 0.000 0.566 90 G N 1.178 109.876 108.800 -0.170 0.000 2.527 90 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.268 90 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.268 90 G C 0.377 175.454 174.900 0.294 0.000 1.175 90 G CA 0.432 45.598 45.100 0.111 0.000 0.962 90 G HN 0.274 nan 8.290 nan 0.000 0.560 91 T N -3.023 111.697 114.554 0.278 0.000 2.881 91 T HA 0.599 4.948 4.350 -0.002 0.000 0.278 91 T C 1.620 176.595 174.700 0.459 0.000 0.982 91 T CA 0.955 63.253 62.100 0.330 0.000 0.989 91 T CB 1.170 70.155 68.868 0.196 0.000 1.058 91 T HN 1.016 nan 8.240 nan 0.000 0.529 92 T N 2.361 117.164 114.554 0.415 0.000 2.665 92 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 92 T C -0.705 174.089 174.700 0.156 0.000 1.035 92 T CA 1.738 64.001 62.100 0.273 0.000 1.151 92 T CB -1.374 67.541 68.868 0.079 0.000 0.862 92 T HN 0.647 nan 8.240 nan 0.000 0.438 93 P HA -0.058 nan 4.420 nan 0.000 0.217 93 P C 0.914 178.284 177.300 0.116 0.000 1.150 93 P CA 1.157 64.282 63.100 0.042 0.000 0.832 93 P CB -0.095 31.610 31.700 0.008 0.000 0.787 94 D N 0.191 120.690 120.400 0.166 0.000 2.097 94 D HA -0.126 4.513 4.640 -0.002 0.000 0.195 94 D C 2.120 178.563 176.300 0.237 0.000 0.989 94 D CA 1.722 55.829 54.000 0.179 0.000 0.827 94 D CB -0.746 40.163 40.800 0.181 0.000 0.966 94 D HN 0.113 nan 8.370 nan 0.000 0.456 95 A N 0.602 123.624 122.820 0.336 0.000 1.898 95 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 95 A C 2.156 179.939 177.584 0.332 0.000 1.181 95 A CA 1.505 53.754 52.037 0.354 0.000 0.620 95 A CB -0.477 18.890 19.000 0.612 0.000 0.819 95 A HN 0.124 nan 8.150 nan 0.000 0.442 96 M N -0.012 119.785 119.600 0.327 0.000 2.159 96 M HA -0.086 4.393 4.480 -0.002 0.000 0.263 96 M C 1.817 178.245 176.300 0.214 0.000 1.063 96 M CA 1.686 57.162 55.300 0.293 0.000 1.110 96 M CB -0.401 32.276 32.600 0.129 0.000 1.374 96 M HN 0.377 nan 8.290 nan 0.000 0.411 97 K N -0.698 119.796 120.400 0.156 0.000 2.026 97 K HA -0.076 4.243 4.320 -0.002 0.000 0.208 97 K C 1.992 178.667 176.600 0.125 0.000 1.048 97 K CA 1.412 57.772 56.287 0.120 0.000 0.929 97 K CB -0.439 32.118 32.500 0.095 0.000 0.713 97 K HN 0.422 nan 8.250 nan 0.000 0.439 98 A N 1.554 124.458 122.820 0.141 0.000 1.908 98 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 98 A C 2.365 179.990 177.584 0.067 0.000 1.181 98 A CA 1.994 54.098 52.037 0.113 0.000 0.627 98 A CB -0.727 18.367 19.000 0.157 0.000 0.818 98 A HN 0.358 nan 8.150 nan 0.000 0.445 99 A N -0.096 122.805 122.820 0.135 0.000 1.902 99 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 99 A C 2.125 179.836 177.584 0.211 0.000 1.181 99 A CA 1.521 53.706 52.037 0.246 0.000 0.623 99 A CB -0.600 18.745 19.000 0.576 0.000 0.818 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 I N -0.460 120.219 120.570 0.182 0.000 2.226 100 I HA -0.213 3.955 4.170 -0.002 0.000 0.245 100 I C 2.345 178.516 176.117 0.090 0.000 1.100 100 I CA 1.072 62.451 61.300 0.132 0.000 1.374 100 I CB -0.368 37.697 38.000 0.108 0.000 1.057 100 I HN 0.148 nan 8.210 nan 0.000 0.413 101 V N 0.810 120.769 119.914 0.075 0.000 2.287 101 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 101 V C 2.422 178.534 176.094 0.030 0.000 1.053 101 V CA 1.840 64.169 62.300 0.049 0.000 1.027 101 V CB -0.578 31.273 31.823 0.048 0.000 0.646 101 V HN 0.365 nan 8.190 nan 0.000 0.447 102 L N 0.164 121.396 121.223 0.015 0.000 2.017 102 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 102 L C 2.502 179.367 176.870 -0.008 0.000 1.073 102 L CA 1.966 56.786 54.840 -0.033 0.000 0.745 102 L CB -0.849 41.130 42.059 -0.133 0.000 0.894 102 L HN 0.280 nan 8.230 nan 0.000 0.432 103 E N 0.047 120.279 120.200 0.054 0.000 2.106 103 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 103 E C 2.192 178.818 176.600 0.045 0.000 0.984 103 E CA 1.126 57.563 56.400 0.062 0.000 0.806 103 E CB -0.205 29.563 29.700 0.113 0.000 0.750 103 E HN 0.571 nan 8.360 nan 0.000 0.458 104 K N 0.829 121.257 120.400 0.047 0.000 2.097 104 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 104 K C 2.376 178.996 176.600 0.033 0.000 1.049 104 K CA 1.465 57.778 56.287 0.042 0.000 0.933 104 K CB -0.138 32.386 32.500 0.041 0.000 0.717 104 K HN 0.096 nan 8.250 nan 0.000 0.442 105 S N 1.198 116.909 115.700 0.019 0.000 2.383 105 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 105 S C 2.043 176.648 174.600 0.008 0.000 1.026 105 S CA 0.731 58.938 58.200 0.012 0.000 0.981 105 S CB -0.480 62.721 63.200 0.000 0.000 0.818 105 S HN 0.183 nan 8.310 nan 0.000 0.472 106 L N 1.486 122.698 121.223 -0.019 0.000 2.056 106 L HA -0.072 4.267 4.340 -0.002 0.000 0.207 106 L C 2.894 179.805 176.870 0.069 0.000 1.078 106 L CA 1.606 56.426 54.840 -0.033 0.000 0.749 106 L CB -0.881 41.063 42.059 -0.193 0.000 0.901 106 L HN 0.366 nan 8.230 nan 0.000 0.433 107 N N 0.028 118.771 118.700 0.071 0.000 2.120 107 N HA -0.253 4.485 4.740 -0.002 0.000 0.188 107 N C 1.868 177.427 175.510 0.082 0.000 1.024 107 N CA 1.321 54.427 53.050 0.094 0.000 0.852 107 N CB -0.037 38.496 38.487 0.077 0.000 1.003 107 N HN 0.150 nan 8.380 nan 0.000 0.424 108 Q N 0.136 119.973 119.800 0.062 0.000 2.084 108 Q HA 0.072 4.410 4.340 -0.002 0.000 0.202 108 Q C 1.835 177.874 176.000 0.066 0.000 0.978 108 Q CA 1.877 57.715 55.803 0.058 0.000 0.844 108 Q CB -0.695 28.070 28.738 0.044 0.000 0.898 108 Q HN 0.424 nan 8.270 nan 0.000 0.426 109 A N -0.038 122.823 122.820 0.068 0.000 1.933 109 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 109 A C 2.100 179.736 177.584 0.088 0.000 1.175 109 A CA 1.383 53.464 52.037 0.074 0.000 0.628 109 A CB -0.740 18.310 19.000 0.082 0.000 0.814 109 A HN 0.449 nan 8.150 nan 0.000 0.444 110 L N -0.698 120.592 121.223 0.112 0.000 2.046 110 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 110 L C 2.559 179.499 176.870 0.118 0.000 1.077 110 L CA 1.158 56.062 54.840 0.107 0.000 0.747 110 L CB -0.569 41.573 42.059 0.139 0.000 0.896 110 L HN 0.372 nan 8.230 nan 0.000 0.432 111 L N -0.593 120.698 121.223 0.114 0.000 2.083 111 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 111 L C 2.236 179.201 176.870 0.158 0.000 1.083 111 L CA 0.999 55.925 54.840 0.142 0.000 0.752 111 L CB -0.647 41.473 42.059 0.102 0.000 0.899 111 L HN 0.280 nan 8.230 nan 0.000 0.433 112 D N 0.036 120.494 120.400 0.096 0.000 2.117 112 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 112 D C 2.062 178.387 176.300 0.042 0.000 0.987 112 D CA 1.028 55.063 54.000 0.059 0.000 0.829 112 D CB -0.141 40.683 40.800 0.041 0.000 0.961 112 D HN 0.126 nan 8.370 nan 0.000 0.460 113 L N 0.481 121.738 121.223 0.057 0.000 2.093 113 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 113 L C 2.233 179.135 176.870 0.054 0.000 1.085 113 L CA 1.774 56.638 54.840 0.039 0.000 0.755 113 L CB -0.822 41.260 42.059 0.038 0.000 0.904 113 L HN 0.103 nan 8.230 nan 0.000 0.435 114 H N -0.213 118.875 119.070 0.030 0.000 2.319 114 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 114 H C 2.002 177.345 175.328 0.026 0.000 1.092 114 H CA 2.124 58.193 56.048 0.036 0.000 1.302 114 H CB -0.359 29.426 29.762 0.038 0.000 1.373 114 H HN 0.362 nan 8.280 nan 0.000 0.497 115 A N 0.666 123.286 122.820 -0.333 0.000 1.902 115 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 115 A C 2.489 179.937 177.584 -0.227 0.000 1.181 115 A CA 1.641 53.462 52.037 -0.359 0.000 0.623 115 A CB -1.006 17.929 19.000 -0.109 0.000 0.818 115 A HN 0.501 nan 8.150 nan 0.000 0.443 116 L N 0.068 121.214 121.223 -0.128 0.000 2.027 116 L HA 0.005 4.344 4.340 -0.002 0.000 0.206 116 L C 2.430 179.245 176.870 -0.092 0.000 1.074 116 L CA 2.332 57.117 54.840 -0.091 0.000 0.745 116 L CB -1.159 40.863 42.059 -0.063 0.000 0.898 116 L HN 0.303 nan 8.230 nan 0.000 0.433 117 G N -1.655 107.096 108.800 -0.082 0.000 2.476 117 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.218 117 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.218 117 G C 1.729 176.593 174.900 -0.059 0.000 1.164 117 G CA 1.050 46.126 45.100 -0.040 0.000 0.768 117 G HN 0.480 nan 8.290 nan 0.000 0.560 118 S N 0.707 116.320 115.700 -0.144 0.000 2.368 118 S HA 0.010 4.479 4.470 -0.002 0.000 0.225 118 S C 2.734 177.285 174.600 -0.081 0.000 1.030 118 S CA 1.667 59.793 58.200 -0.123 0.000 0.999 118 S CB -0.496 62.561 63.200 -0.239 0.000 0.844 118 S HN 0.591 nan 8.310 nan 0.000 0.459 119 A N 0.720 123.483 122.820 -0.095 0.000 1.933 119 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 119 A C 2.083 179.640 177.584 -0.045 0.000 1.175 119 A CA 1.297 53.296 52.037 -0.063 0.000 0.628 119 A CB -0.439 18.522 19.000 -0.065 0.000 0.814 119 A HN 0.576 nan 8.150 nan 0.000 0.444 120 Q N -1.507 118.266 119.800 -0.046 0.000 2.360 120 Q HA 0.346 4.685 4.340 -0.002 0.000 0.202 120 Q C 0.633 176.625 176.000 -0.014 0.000 0.915 120 Q CA 0.627 56.408 55.803 -0.035 0.000 0.943 120 Q CB -0.135 28.572 28.738 -0.051 0.000 1.064 120 Q HN 0.936 nan 8.270 nan 0.000 0.511 121 A N 2.357 125.173 122.820 -0.008 0.000 2.519 121 A HA -0.178 4.141 4.320 -0.002 0.000 0.297 121 A C -0.244 177.360 177.584 0.034 0.000 1.472 121 A CA 0.928 52.973 52.037 0.012 0.000 0.739 121 A CB -1.657 17.349 19.000 0.011 0.000 1.096 121 A HN 0.240 nan 8.150 nan 0.000 0.414 122 D N 0.337 120.764 120.400 0.046 0.000 2.483 122 D HA 0.388 5.027 4.640 -0.002 0.000 0.281 122 D C -0.918 175.451 176.300 0.115 0.000 1.174 122 D CA -1.496 52.557 54.000 0.088 0.000 0.938 122 D CB 0.766 41.621 40.800 0.092 0.000 1.002 122 D HN 0.272 nan 8.370 nan 0.000 0.501 123 P HA -0.147 nan 4.420 nan 0.000 0.223 123 P C 1.374 178.755 177.300 0.134 0.000 1.151 123 P CA 0.699 63.864 63.100 0.109 0.000 0.787 123 P CB 0.243 31.995 31.700 0.087 0.000 0.788 124 H N 0.424 119.546 119.070 0.087 0.000 2.353 124 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 124 H C 1.893 177.310 175.328 0.148 0.000 1.090 124 H CA 1.132 57.239 56.048 0.098 0.000 1.327 124 H CB -0.492 29.304 29.762 0.057 0.000 1.383 124 H HN -0.038 nan 8.280 nan 0.000 0.508 125 L N 0.780 122.151 121.223 0.246 0.000 2.012 125 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 125 L C 2.832 179.828 176.870 0.210 0.000 1.073 125 L CA 1.774 56.749 54.840 0.226 0.000 0.748 125 L CB -1.051 41.131 42.059 0.204 0.000 0.891 125 L HN 0.328 nan 8.230 nan 0.000 0.431 126 C N -0.235 119.163 119.300 0.164 0.000 2.413 126 C HA -0.184 4.275 4.460 -0.002 0.000 0.276 126 C C 2.509 177.568 174.990 0.115 0.000 1.236 126 C CA 1.032 60.149 59.018 0.164 0.000 1.735 126 C CB -1.242 26.597 27.740 0.165 0.000 2.031 126 C HN 0.745 nan 8.230 nan 0.000 0.474 127 D N -0.207 120.231 120.400 0.064 0.000 2.123 127 D HA -0.210 4.429 4.640 -0.002 0.000 0.196 127 D C 1.873 178.181 176.300 0.012 0.000 0.992 127 D CA 1.314 55.315 54.000 0.002 0.000 0.833 127 D CB -0.345 40.426 40.800 -0.049 0.000 0.954 127 D HN 0.505 nan 8.370 nan 0.000 0.455 128 F N 0.601 120.490 119.950 -0.102 0.000 2.095 128 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 128 F C 1.921 177.835 175.800 0.191 0.000 1.104 128 F CA 1.376 59.400 58.000 0.040 0.000 1.232 128 F CB -0.177 38.837 39.000 0.023 0.000 0.987 128 F HN 0.004 nan 8.300 nan 0.000 0.475 129 L N -0.009 121.336 121.223 0.203 0.000 2.056 129 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 129 L C 2.368 179.288 176.870 0.083 0.000 1.078 129 L CA 1.655 56.583 54.840 0.146 0.000 0.749 129 L CB -0.817 41.338 42.059 0.160 0.000 0.901 129 L HN 0.186 nan 8.230 nan 0.000 0.433 130 E N -0.265 119.947 120.200 0.020 0.000 2.072 130 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 130 E C 2.295 178.827 176.600 -0.112 0.000 0.985 130 E CA 1.483 57.862 56.400 -0.034 0.000 0.801 130 E CB 0.025 29.703 29.700 -0.037 0.000 0.750 130 E HN 0.341 nan 8.360 nan 0.000 0.452 131 S N -0.382 115.185 115.700 -0.222 0.000 2.414 131 S HA -0.040 4.429 4.470 -0.002 0.000 0.227 131 S C 1.366 175.608 174.600 -0.596 0.000 1.022 131 S CA 0.654 58.592 58.200 -0.437 0.000 0.958 131 S CB 0.024 62.857 63.200 -0.611 0.000 0.797 131 S HN 0.343 nan 8.310 nan 0.000 0.493 132 H N -1.795 117.115 119.070 -0.266 0.000 3.046 132 H HA 0.364 4.919 4.556 -0.002 0.000 0.262 132 H C 0.493 175.416 175.328 -0.674 0.000 1.044 132 H CA 0.166 55.920 56.048 -0.489 0.000 1.209 132 H CB 0.393 29.719 29.762 -0.726 0.000 1.507 132 H HN 0.381 nan 8.280 nan 0.000 0.507 133 F N -0.495 119.387 119.950 -0.113 0.000 2.421 133 F HA 0.145 4.671 4.527 -0.001 0.000 0.270 133 F C 2.151 177.952 175.800 0.001 0.000 0.894 133 F CA -0.038 57.940 58.000 -0.037 0.000 1.128 133 F CB 0.013 38.990 39.000 -0.038 0.000 1.011 133 F HN -0.139 nan 8.300 nan 0.000 0.788 134 L N 0.293 121.612 121.223 0.160 0.000 2.017 134 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 134 L C 1.901 178.796 176.870 0.043 0.000 1.073 134 L CA 2.083 56.977 54.840 0.090 0.000 0.745 134 L CB -0.514 41.565 42.059 0.033 0.000 0.894 134 L HN 0.157 nan 8.230 nan 0.000 0.432 135 D N -0.349 120.052 120.400 0.001 0.000 2.183 135 D HA -0.156 4.483 4.640 -0.002 0.000 0.203 135 D C 1.983 178.276 176.300 -0.012 0.000 0.969 135 D CA 0.775 54.765 54.000 -0.016 0.000 0.842 135 D CB 0.246 41.022 40.800 -0.040 0.000 0.957 135 D HN 0.166 nan 8.370 nan 0.000 0.484 136 E N 0.425 120.613 120.200 -0.020 0.000 2.058 136 E HA -0.162 4.186 4.350 -0.002 0.000 0.194 136 E C 2.023 178.637 176.600 0.023 0.000 0.997 136 E CA 1.006 57.393 56.400 -0.021 0.000 0.801 136 E CB -0.084 29.576 29.700 -0.067 0.000 0.746 136 E HN 0.273 nan 8.360 nan 0.000 0.450 137 E N 0.120 120.362 120.200 0.070 0.000 2.051 137 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 137 E C 2.279 178.911 176.600 0.053 0.000 0.991 137 E CA 0.774 57.227 56.400 0.088 0.000 0.799 137 E CB -0.420 29.359 29.700 0.132 0.000 0.748 137 E HN 0.128 nan 8.360 nan 0.000 0.449 138 V N 1.746 121.682 119.914 0.037 0.000 2.287 138 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 138 V C 2.325 178.424 176.094 0.010 0.000 1.053 138 V CA 1.880 64.193 62.300 0.021 0.000 1.027 138 V CB -0.370 31.459 31.823 0.010 0.000 0.646 138 V HN 0.241 nan 8.190 nan 0.000 0.447 139 K N -0.580 119.820 120.400 0.001 0.000 2.057 139 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 139 K C 2.102 178.696 176.600 -0.010 0.000 1.049 139 K CA 1.505 57.785 56.287 -0.011 0.000 0.931 139 K CB -0.407 32.081 32.500 -0.021 0.000 0.714 139 K HN 0.272 nan 8.250 nan 0.000 0.440 140 L N 1.582 122.807 121.223 0.003 0.000 2.046 140 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 140 L C 1.931 178.818 176.870 0.029 0.000 1.077 140 L CA 1.515 56.362 54.840 0.012 0.000 0.747 140 L CB -0.238 41.833 42.059 0.019 0.000 0.896 140 L HN 0.133 nan 8.230 nan 0.000 0.432 141 I N -0.588 120.004 120.570 0.037 0.000 2.286 141 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 141 I C 2.435 178.562 176.117 0.017 0.000 1.115 141 I CA 1.183 62.510 61.300 0.043 0.000 1.392 141 I CB -0.357 37.671 38.000 0.047 0.000 1.065 141 I HN 0.246 nan 8.210 nan 0.000 0.418 142 K N 1.846 122.246 120.400 -0.001 0.000 2.057 142 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 142 K C 2.034 178.601 176.600 -0.055 0.000 1.049 142 K CA 1.714 57.990 56.287 -0.019 0.000 0.931 142 K CB -0.266 32.223 32.500 -0.019 0.000 0.714 142 K HN 0.121 nan 8.250 nan 0.000 0.440 143 K N -0.109 120.240 120.400 -0.085 0.000 2.026 143 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 143 K C 2.100 178.510 176.600 -0.317 0.000 1.048 143 K CA 1.853 58.010 56.287 -0.218 0.000 0.929 143 K CB -0.147 32.243 32.500 -0.183 0.000 0.713 143 K HN 0.160 nan 8.250 nan 0.000 0.439 144 M N -0.030 119.510 119.600 -0.101 0.000 2.108 144 M HA -0.115 4.363 4.480 -0.002 0.000 0.261 144 M C 2.291 178.600 176.300 0.015 0.000 1.066 144 M CA 1.831 57.137 55.300 0.011 0.000 1.107 144 M CB -0.549 32.134 32.600 0.139 0.000 1.356 144 M HN 0.438 nan 8.290 nan 0.000 0.406 145 G N 0.265 109.067 108.800 0.003 0.000 2.421 145 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 145 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 145 G C 1.002 175.906 174.900 0.007 0.000 1.171 145 G CA 1.160 46.267 45.100 0.011 0.000 0.775 145 G HN 0.347 nan 8.290 nan 0.000 0.543 146 D N 0.036 120.426 120.400 -0.016 0.000 2.104 146 D HA -0.075 4.564 4.640 -0.002 0.000 0.194 146 D C 2.084 178.450 176.300 0.110 0.000 0.994 146 D CA 0.970 54.981 54.000 0.018 0.000 0.830 146 D CB -0.546 40.244 40.800 -0.016 0.000 0.959 146 D HN 0.551 nan 8.370 nan 0.000 0.452 147 H N -0.451 118.627 119.070 0.013 0.000 2.321 147 H HA -0.098 4.457 4.556 -0.002 0.000 0.300 147 H C 2.118 177.332 175.328 -0.190 0.000 1.087 147 H CA 0.454 56.506 56.048 0.006 0.000 1.319 147 H CB 0.006 29.757 29.762 -0.017 0.000 1.379 147 H HN 0.011 nan 8.280 nan 0.000 0.501 148 L N 0.664 121.889 121.223 0.004 0.000 2.042 148 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 148 L C 2.236 179.053 176.870 -0.089 0.000 1.076 148 L CA 1.781 56.577 54.840 -0.073 0.000 0.749 148 L CB -0.728 41.326 42.059 -0.007 0.000 0.893 148 L HN 0.159 nan 8.230 nan 0.000 0.432 149 T N -0.211 114.321 114.554 -0.036 0.000 2.746 149 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 149 T C 1.779 176.450 174.700 -0.047 0.000 1.039 149 T CA 1.583 63.666 62.100 -0.028 0.000 1.142 149 T CB -0.303 68.565 68.868 0.001 0.000 0.866 149 T HN 0.424 nan 8.240 nan 0.000 0.444 150 N N 0.825 119.499 118.700 -0.044 0.000 2.142 150 N HA 0.028 4.767 4.740 -0.002 0.000 0.186 150 N C 1.940 177.335 175.510 -0.192 0.000 1.023 150 N CA 0.996 54.026 53.050 -0.034 0.000 0.852 150 N CB -0.195 38.382 38.487 0.150 0.000 0.998 150 N HN 0.387 nan 8.380 nan 0.000 0.424 151 I N 1.671 121.953 120.570 -0.480 0.000 2.252 151 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 151 I C 2.361 178.339 176.117 -0.231 0.000 1.102 151 I CA 1.068 62.037 61.300 -0.550 0.000 1.385 151 I CB -0.277 37.282 38.000 -0.735 0.000 1.064 151 I HN 0.075 nan 8.210 nan 0.000 0.414 152 Q N 0.330 120.034 119.800 -0.160 0.000 2.084 152 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 152 Q C 2.357 178.327 176.000 -0.051 0.000 0.978 152 Q CA 1.447 57.203 55.803 -0.079 0.000 0.844 152 Q CB -0.244 28.463 28.738 -0.053 0.000 0.898 152 Q HN 0.385 nan 8.270 nan 0.000 0.426 153 R N 0.508 120.979 120.500 -0.047 0.000 2.096 153 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 153 R C 1.975 178.267 176.300 -0.013 0.000 1.127 153 R CA 1.013 57.100 56.100 -0.020 0.000 0.968 153 R CB -0.027 30.267 30.300 -0.008 0.000 0.861 153 R HN 0.225 nan 8.270 nan 0.000 0.440 154 L N -0.085 121.123 121.223 -0.025 0.000 2.131 154 L HA -0.059 4.280 4.340 -0.002 0.000 0.206 154 L C 2.211 179.082 176.870 0.001 0.000 1.087 154 L CA 0.623 55.462 54.840 -0.001 0.000 0.767 154 L CB -0.022 42.044 42.059 0.011 0.000 0.917 154 L HN 0.170 nan 8.230 nan 0.000 0.441 155 V N -4.011 115.892 119.914 -0.017 0.000 3.129 155 V HA 0.138 4.257 4.120 -0.002 0.000 0.259 155 V C 2.075 178.172 176.094 0.004 0.000 1.116 155 V CA 1.207 63.506 62.300 -0.001 0.000 1.127 155 V CB -0.951 30.869 31.823 -0.006 0.000 0.742 155 V HN 0.314 nan 8.190 nan 0.000 0.474 156 G N 0.060 108.859 108.800 -0.002 0.000 2.511 156 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.217 156 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.217 156 G C 1.579 176.484 174.900 0.007 0.000 1.133 156 G CA 0.949 46.050 45.100 0.002 0.000 0.792 156 G HN 0.515 nan 8.290 nan 0.000 0.539 157 S N -0.045 115.660 115.700 0.009 0.000 2.336 157 S HA 0.085 4.554 4.470 -0.002 0.000 0.216 157 S C 0.771 175.381 174.600 0.015 0.000 1.032 157 S CA 1.016 59.223 58.200 0.013 0.000 0.973 157 S CB -0.048 63.162 63.200 0.016 0.000 0.888 157 S HN 0.733 nan 8.310 nan 0.000 0.455 158 Q N -1.682 118.130 119.800 0.020 0.000 2.518 158 Q HA 0.633 4.972 4.340 -0.002 0.000 0.254 158 Q C -0.154 175.864 176.000 0.030 0.000 0.962 158 Q CA -0.231 55.585 55.803 0.022 0.000 0.982 158 Q CB 1.253 30.003 28.738 0.020 0.000 1.516 158 Q HN 0.068 nan 8.270 nan 0.000 0.426 159 A N 2.935 125.773 122.820 0.031 0.000 1.855 159 A HA -0.011 4.308 4.320 -0.002 0.000 0.215 159 A C 1.796 179.413 177.584 0.056 0.000 1.191 159 A CA 2.172 54.232 52.037 0.039 0.000 0.613 159 A CB -1.203 17.820 19.000 0.039 0.000 0.829 159 A HN 0.961 nan 8.150 nan 0.000 0.442 160 G N -0.105 108.726 108.800 0.052 0.000 2.459 160 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.217 160 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.217 160 G C 1.523 176.473 174.900 0.085 0.000 1.183 160 G CA 1.322 46.459 45.100 0.061 0.000 0.776 160 G HN 0.540 nan 8.290 nan 0.000 0.552 161 L N 1.690 122.952 121.223 0.066 0.000 2.012 161 L HA 0.089 4.427 4.340 -0.002 0.000 0.210 161 L C 2.779 179.730 176.870 0.137 0.000 1.073 161 L CA 2.595 57.490 54.840 0.092 0.000 0.748 161 L CB -1.078 41.015 42.059 0.057 0.000 0.891 161 L HN 0.176 nan 8.230 nan 0.000 0.431 162 G N -1.371 107.487 108.800 0.096 0.000 2.421 162 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.216 162 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.216 162 G C 1.485 176.453 174.900 0.113 0.000 1.171 162 G CA 0.708 45.860 45.100 0.087 0.000 0.775 162 G HN 0.521 nan 8.290 nan 0.000 0.543 163 E N -0.678 119.591 120.200 0.116 0.000 2.077 163 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 163 E C 2.033 178.734 176.600 0.169 0.000 0.989 163 E CA 0.962 57.444 56.400 0.137 0.000 0.800 163 E CB -0.249 29.537 29.700 0.143 0.000 0.746 163 E HN 0.613 nan 8.360 nan 0.000 0.452 164 Y N 1.283 121.611 120.300 0.047 0.000 2.145 164 Y HA -0.233 4.316 4.550 -0.002 0.000 0.286 164 Y C 2.099 178.001 175.900 0.003 0.000 1.145 164 Y CA 1.453 59.560 58.100 0.012 0.000 1.148 164 Y CB -0.139 38.320 38.460 -0.002 0.000 0.981 164 Y HN -0.044 nan 8.280 nan 0.000 0.507 165 L N -1.158 120.096 121.223 0.051 0.000 2.083 165 L HA -0.212 4.126 4.340 -0.002 0.000 0.209 165 L C 2.303 179.126 176.870 -0.078 0.000 1.083 165 L CA 1.414 56.225 54.840 -0.049 0.000 0.752 165 L CB -0.667 41.432 42.059 0.067 0.000 0.899 165 L HN 0.308 nan 8.230 nan 0.000 0.433 166 F N 0.879 120.744 119.950 -0.142 0.000 2.113 166 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 166 F C 2.664 178.322 175.800 -0.236 0.000 1.103 166 F CA 1.694 59.588 58.000 -0.177 0.000 1.248 166 F CB -0.175 38.725 39.000 -0.166 0.000 0.999 166 F HN 0.055 nan 8.300 nan 0.000 0.475 167 E N 0.411 120.490 120.200 -0.202 0.000 2.110 167 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 167 E C 2.247 178.615 176.600 -0.386 0.000 0.988 167 E CA 0.955 57.160 56.400 -0.325 0.000 0.804 167 E CB -0.069 29.505 29.700 -0.211 0.000 0.745 167 E HN 0.320 nan 8.360 nan 0.000 0.458 168 R N -0.158 120.067 120.500 -0.459 0.000 2.075 168 R HA 0.047 4.386 4.340 -0.002 0.000 0.226 168 R C 2.449 178.693 176.300 -0.093 0.000 1.114 168 R CA 0.673 56.541 56.100 -0.387 0.000 0.972 168 R CB -0.280 29.674 30.300 -0.578 0.000 0.869 168 R HN 0.286 nan 8.270 nan 0.000 0.437 169 L N -0.886 120.206 121.223 -0.219 0.000 2.515 169 L HA 0.124 4.463 4.340 -0.002 0.000 0.223 169 L C 1.629 178.344 176.870 -0.259 0.000 1.079 169 L CA 0.470 55.203 54.840 -0.178 0.000 0.857 169 L CB 0.198 42.179 42.059 -0.129 0.000 1.050 169 L HN 0.052 nan 8.230 nan 0.000 0.476 170 T N -0.199 114.074 114.554 -0.469 0.000 3.045 170 T HA 0.251 4.600 4.350 -0.002 0.000 0.239 170 T C 0.828 175.193 174.700 -0.559 0.000 1.008 170 T CA 0.129 61.872 62.100 -0.595 0.000 1.143 170 T CB 0.256 68.490 68.868 -1.056 0.000 0.894 170 T HN -0.078 nan 8.240 nan 0.000 0.451 171 L N 1.882 122.721 121.223 -0.641 0.000 2.418 171 L HA 0.360 4.699 4.340 -0.002 0.000 0.265 171 L C 0.212 176.950 176.870 -0.219 0.000 1.143 171 L CA -0.616 53.959 54.840 -0.441 0.000 0.809 171 L CB 0.584 42.353 42.059 -0.483 0.000 1.124 171 L HN -0.041 nan 8.230 nan 0.000 0.456 172 K N 1.412 121.720 120.400 -0.154 0.000 2.339 172 K HA 0.304 4.623 4.320 -0.002 0.000 0.286 172 K C -0.872 175.669 176.600 -0.099 0.000 1.050 172 K CA -0.190 56.007 56.287 -0.151 0.000 0.956 172 K CB 0.540 33.005 32.500 -0.059 0.000 0.990 172 K HN 0.590 nan 8.250 nan 0.000 0.475 173 H N -0.849 118.133 119.070 -0.147 0.000 2.990 173 H HA 0.331 4.886 4.556 -0.001 0.000 0.336 173 H C -1.129 174.119 175.328 -0.133 0.000 1.306 173 H CA -1.174 54.733 56.048 -0.236 0.000 1.118 173 H CB 0.663 30.254 29.762 -0.286 0.000 1.856 173 H HN 0.280 nan 8.280 nan 0.000 0.538 174 D N 0.000 120.426 120.400 0.044 0.000 6.856 174 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 174 D CA 0.000 54.031 54.000 0.052 0.000 0.868 174 D CB 0.000 40.836 40.800 0.060 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683