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 3np2_1_X DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALCGVAHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL KH 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 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 Q N 0.441 120.228 119.800 -0.022 0.000 3.362 3 Q HA -0.161 4.178 4.340 -0.003 0.000 0.178 3 Q C 0.571 176.552 176.000 -0.031 0.000 0.640 3 Q CA 1.520 57.309 55.803 -0.023 0.000 1.137 3 Q CB -2.431 26.295 28.738 -0.020 0.000 0.832 3 Q HN 0.992 nan 8.270 nan 0.000 1.128 4 I N -1.549 118.996 120.570 -0.042 0.000 4.187 4 I HA 0.393 4.561 4.170 -0.003 0.000 0.326 4 I C 1.043 177.120 176.117 -0.067 0.000 1.302 4 I CA -0.359 60.906 61.300 -0.059 0.000 1.196 4 I CB 0.156 38.110 38.000 -0.078 0.000 1.095 4 I HN 0.132 nan 8.210 nan 0.000 0.411 5 R N 3.119 123.588 120.500 -0.052 0.000 2.484 5 R HA 0.138 4.477 4.340 -0.003 0.000 0.293 5 R C -0.507 175.783 176.300 -0.017 0.000 1.023 5 R CA 0.424 56.500 56.100 -0.039 0.000 1.037 5 R CB 0.372 30.677 30.300 0.008 0.000 0.951 5 R HN 0.522 nan 8.270 nan 0.000 0.418 6 Q N 3.852 123.643 119.800 -0.015 0.000 2.280 6 Q HA 0.059 4.398 4.340 -0.003 0.000 0.259 6 Q C -0.932 175.086 176.000 0.029 0.000 0.964 6 Q CA -0.393 55.408 55.803 -0.002 0.000 0.844 6 Q CB 1.130 29.852 28.738 -0.028 0.000 1.334 6 Q HN 0.943 nan 8.270 nan 0.000 0.423 7 N N 2.966 121.691 118.700 0.043 0.000 2.725 7 N HA -0.264 4.474 4.740 -0.003 0.000 0.249 7 N C -1.743 173.839 175.510 0.120 0.000 1.103 7 N CA 0.514 53.598 53.050 0.056 0.000 0.707 7 N CB -0.341 38.172 38.487 0.043 0.000 1.043 7 N HN 0.570 nan 8.380 nan 0.000 0.553 8 Y N 1.600 121.874 120.300 -0.044 0.000 2.447 8 Y HA 0.345 4.893 4.550 -0.003 0.000 0.325 8 Y C 0.188 176.061 175.900 -0.045 0.000 0.976 8 Y CA -0.490 57.579 58.100 -0.050 0.000 1.280 8 Y CB 0.518 38.937 38.460 -0.068 0.000 1.104 8 Y HN 0.187 nan 8.280 nan 0.000 0.486 9 S N 1.375 116.916 115.700 -0.265 0.000 2.593 9 S HA 0.059 4.527 4.470 -0.003 0.000 0.269 9 S C 1.342 175.762 174.600 -0.299 0.000 1.334 9 S CA 0.061 58.132 58.200 -0.215 0.000 1.015 9 S CB 1.157 64.258 63.200 -0.165 0.000 0.912 9 S HN 0.784 nan 8.310 nan 0.000 0.541 10 T N -0.727 113.723 114.554 -0.173 0.000 2.881 10 T HA -0.109 4.240 4.350 -0.003 0.000 0.270 10 T C 1.196 175.794 174.700 -0.169 0.000 1.068 10 T CA 1.401 63.410 62.100 -0.152 0.000 1.131 10 T CB -0.628 68.189 68.868 -0.085 0.000 0.871 10 T HN 0.689 nan 8.240 nan 0.000 0.479 11 E N 0.900 121.004 120.200 -0.161 0.000 2.072 11 E HA 0.010 4.358 4.350 -0.003 0.000 0.191 11 E C 2.375 178.870 176.600 -0.175 0.000 0.985 11 E CA 0.816 57.135 56.400 -0.135 0.000 0.801 11 E CB -0.557 29.082 29.700 -0.102 0.000 0.750 11 E HN 0.351 nan 8.360 nan 0.000 0.452 12 V N 0.966 120.718 119.914 -0.270 0.000 2.307 12 V HA -0.255 3.864 4.120 -0.003 0.000 0.245 12 V C 2.356 178.235 176.094 -0.358 0.000 1.045 12 V CA 1.999 64.106 62.300 -0.321 0.000 1.024 12 V CB -0.430 31.133 31.823 -0.432 0.000 0.651 12 V HN 0.318 nan 8.190 nan 0.000 0.449 13 E N 0.360 120.246 120.200 -0.524 0.000 2.086 13 E HA -0.308 4.041 4.350 -0.003 0.000 0.200 13 E C 2.197 178.718 176.600 -0.132 0.000 1.012 13 E CA 1.837 58.072 56.400 -0.274 0.000 0.812 13 E CB -0.258 29.330 29.700 -0.187 0.000 0.743 13 E HN 0.557 nan 8.360 nan 0.000 0.453 14 A N 1.040 123.782 122.820 -0.130 0.000 1.902 14 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 14 A C 2.406 179.948 177.584 -0.070 0.000 1.181 14 A CA 1.949 53.935 52.037 -0.085 0.000 0.623 14 A CB -0.804 18.152 19.000 -0.073 0.000 0.818 14 A HN 0.444 nan 8.150 nan 0.000 0.443 15 A N -0.695 122.079 122.820 -0.078 0.000 1.933 15 A HA 0.023 4.341 4.320 -0.003 0.000 0.218 15 A C 2.214 179.774 177.584 -0.041 0.000 1.175 15 A CA 1.719 53.726 52.037 -0.050 0.000 0.628 15 A CB -0.808 18.161 19.000 -0.053 0.000 0.814 15 A HN 0.368 nan 8.150 nan 0.000 0.444 16 V N 0.596 120.475 119.914 -0.058 0.000 2.358 16 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 16 V C 2.151 178.214 176.094 -0.052 0.000 1.047 16 V CA 2.276 64.546 62.300 -0.049 0.000 1.035 16 V CB -1.071 30.735 31.823 -0.028 0.000 0.658 16 V HN 0.661 nan 8.190 nan 0.000 0.452 17 N N -0.377 118.282 118.700 -0.068 0.000 2.166 17 N HA -0.154 4.584 4.740 -0.003 0.000 0.186 17 N C 2.014 177.498 175.510 -0.043 0.000 1.019 17 N CA 1.026 54.019 53.050 -0.095 0.000 0.856 17 N CB -0.129 38.286 38.487 -0.120 0.000 0.993 17 N HN 0.433 nan 8.380 nan 0.000 0.426 18 R N 0.303 120.792 120.500 -0.017 0.000 2.092 18 R HA -0.059 4.279 4.340 -0.003 0.000 0.231 18 R C 2.002 178.337 176.300 0.058 0.000 1.119 18 R CA 0.713 56.824 56.100 0.017 0.000 0.970 18 R CB -0.381 29.926 30.300 0.013 0.000 0.864 18 R HN 0.187 nan 8.270 nan 0.000 0.440 19 L N 0.817 122.073 121.223 0.056 0.000 2.093 19 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 19 L C 2.090 179.077 176.870 0.196 0.000 1.085 19 L CA 1.330 56.246 54.840 0.126 0.000 0.755 19 L CB -0.195 41.901 42.059 0.061 0.000 0.904 19 L HN -0.110 nan 8.230 nan 0.000 0.435 20 V N 0.071 120.044 119.914 0.099 0.000 2.282 20 V HA -0.367 3.751 4.120 -0.003 0.000 0.249 20 V C 2.382 178.597 176.094 0.201 0.000 1.057 20 V CA 2.193 64.574 62.300 0.135 0.000 1.032 20 V CB -0.931 30.920 31.823 0.047 0.000 0.645 20 V HN 0.619 nan 8.190 nan 0.000 0.447 21 N N -0.226 118.564 118.700 0.149 0.000 2.120 21 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 21 N C 1.737 177.343 175.510 0.159 0.000 1.024 21 N CA 1.360 54.501 53.050 0.152 0.000 0.852 21 N CB -0.222 38.330 38.487 0.107 0.000 1.003 21 N HN 0.422 nan 8.380 nan 0.000 0.424 22 L N -0.806 120.513 121.223 0.160 0.000 2.012 22 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 22 L C 1.803 178.749 176.870 0.128 0.000 1.073 22 L CA 1.289 56.206 54.840 0.127 0.000 0.748 22 L CB -0.573 41.559 42.059 0.122 0.000 0.891 22 L HN 0.320 nan 8.230 nan 0.000 0.431 23 Y N -0.920 119.449 120.300 0.115 0.000 2.200 23 Y HA -0.241 4.307 4.550 -0.003 0.000 0.290 23 Y C 2.319 178.306 175.900 0.145 0.000 1.137 23 Y CA 0.998 59.187 58.100 0.149 0.000 1.163 23 Y CB -0.219 38.353 38.460 0.187 0.000 0.988 23 Y HN 0.024 nan 8.280 nan 0.000 0.518 24 L N -0.102 121.293 121.223 0.287 0.000 2.046 24 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 24 L C 2.510 179.481 176.870 0.169 0.000 1.077 24 L CA 1.585 56.547 54.840 0.203 0.000 0.747 24 L CB -1.140 41.024 42.059 0.174 0.000 0.896 24 L HN 0.162 nan 8.230 nan 0.000 0.432 25 R N -0.450 120.141 120.500 0.152 0.000 2.091 25 R HA -0.146 4.193 4.340 -0.003 0.000 0.238 25 R C 2.063 178.418 176.300 0.092 0.000 1.136 25 R CA 1.485 57.676 56.100 0.152 0.000 0.959 25 R CB -0.175 30.191 30.300 0.109 0.000 0.856 25 R HN 0.375 nan 8.270 nan 0.000 0.437 26 A N -0.264 122.566 122.820 0.018 0.000 1.898 26 A HA -0.147 4.172 4.320 -0.003 0.000 0.216 26 A C 2.250 179.824 177.584 -0.017 0.000 1.181 26 A CA 1.848 53.818 52.037 -0.113 0.000 0.620 26 A CB -0.689 18.227 19.000 -0.140 0.000 0.819 26 A HN 0.431 nan 8.150 nan 0.000 0.442 27 S N -1.866 113.931 115.700 0.163 0.000 2.370 27 S HA -0.207 4.261 4.470 -0.003 0.000 0.226 27 S C 1.954 176.715 174.600 0.268 0.000 1.033 27 S CA 1.708 60.059 58.200 0.251 0.000 1.011 27 S CB -0.541 62.795 63.200 0.227 0.000 0.852 27 S HN 0.594 nan 8.310 nan 0.000 0.457 28 Y N 2.439 122.784 120.300 0.075 0.000 2.145 28 Y HA -0.074 4.474 4.550 -0.003 0.000 0.286 28 Y C 2.724 178.651 175.900 0.044 0.000 1.145 28 Y CA 1.803 59.947 58.100 0.074 0.000 1.148 28 Y CB -1.268 37.230 38.460 0.064 0.000 0.981 28 Y HN 0.289 nan 8.280 nan 0.000 0.507 29 T N -0.165 114.395 114.554 0.010 0.000 2.684 29 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 29 T C 1.650 176.163 174.700 -0.311 0.000 1.036 29 T CA 1.998 63.971 62.100 -0.213 0.000 1.148 29 T CB -0.653 67.997 68.868 -0.364 0.000 0.863 29 T HN 0.301 nan 8.240 nan 0.000 0.436 30 Y N 0.783 121.018 120.300 -0.107 0.000 2.293 30 Y HA 0.071 4.620 4.550 -0.002 0.000 0.291 30 Y C 2.128 178.025 175.900 -0.004 0.000 1.137 30 Y CA -0.215 57.817 58.100 -0.113 0.000 1.202 30 Y CB -0.891 37.565 38.460 -0.007 0.000 0.990 30 Y HN 0.108 nan 8.280 nan 0.000 0.537 31 L N -0.819 120.554 121.223 0.250 0.000 2.012 31 L HA -0.217 4.122 4.340 -0.003 0.000 0.210 31 L C 2.629 179.698 176.870 0.332 0.000 1.073 31 L CA 2.151 57.180 54.840 0.315 0.000 0.748 31 L CB -1.085 41.213 42.059 0.399 0.000 0.891 31 L HN 0.179 nan 8.230 nan 0.000 0.431 32 S N -0.963 114.859 115.700 0.203 0.000 2.356 32 S HA -0.185 4.283 4.470 -0.003 0.000 0.223 32 S C 2.067 176.804 174.600 0.228 0.000 1.032 32 S CA 1.696 60.048 58.200 0.254 0.000 1.005 32 S CB -0.460 62.904 63.200 0.274 0.000 0.867 32 S HN 0.469 nan 8.310 nan 0.000 0.449 33 L N 0.874 121.986 121.223 -0.184 0.000 2.042 33 L HA -0.050 4.289 4.340 -0.003 0.000 0.210 33 L C 2.815 179.822 176.870 0.230 0.000 1.076 33 L CA 1.364 55.984 54.840 -0.366 0.000 0.749 33 L CB -1.006 40.485 42.059 -0.946 0.000 0.893 33 L HN 0.501 nan 8.230 nan 0.000 0.432 34 G N -0.693 108.232 108.800 0.207 0.000 2.440 34 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.218 34 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.218 34 G C 1.339 176.213 174.900 -0.043 0.000 1.154 34 G CA 0.652 45.821 45.100 0.115 0.000 0.767 34 G HN 0.236 nan 8.290 nan 0.000 0.552 35 F N -0.922 119.143 119.950 0.193 0.000 2.293 35 F HA 0.130 4.655 4.527 -0.003 0.000 0.297 35 F C 2.252 178.144 175.800 0.154 0.000 1.089 35 F CA 0.374 58.464 58.000 0.150 0.000 1.377 35 F CB -0.474 38.603 39.000 0.128 0.000 1.051 35 F HN 0.214 nan 8.300 nan 0.000 0.511 36 Y N -0.315 120.123 120.300 0.230 0.000 2.165 36 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 36 Y C 1.729 177.588 175.900 -0.068 0.000 1.155 36 Y CA 1.576 59.719 58.100 0.072 0.000 1.164 36 Y CB -0.804 37.718 38.460 0.102 0.000 0.978 36 Y HN 0.007 nan 8.280 nan 0.000 0.513 37 F N -0.040 119.957 119.950 0.079 0.000 2.748 37 F HA 0.025 4.550 4.527 -0.003 0.000 0.299 37 F C 1.744 177.494 175.800 -0.084 0.000 1.154 37 F CA 1.220 59.201 58.000 -0.031 0.000 1.446 37 F CB -0.245 38.837 39.000 0.137 0.000 1.112 37 F HN 0.142 nan 8.300 nan 0.000 0.584 38 D N -0.234 120.195 120.400 0.049 0.000 2.339 38 D HA 0.012 4.651 4.640 -0.003 0.000 0.217 38 D C 0.702 177.013 176.300 0.018 0.000 1.050 38 D CA 0.060 54.070 54.000 0.018 0.000 0.856 38 D CB 0.185 40.987 40.800 0.003 0.000 0.922 38 D HN 0.008 nan 8.370 nan 0.000 0.518 39 R N 0.969 121.436 120.500 -0.055 0.000 2.623 39 R HA 0.023 4.362 4.340 -0.003 0.000 0.271 39 R C 1.377 177.644 176.300 -0.056 0.000 1.043 39 R CA 0.558 56.615 56.100 -0.071 0.000 1.083 39 R CB 0.532 30.721 30.300 -0.186 0.000 0.974 39 R HN 0.351 nan 8.270 nan 0.000 0.436 40 D N 2.153 122.540 120.400 -0.021 0.000 2.218 40 D HA -0.186 4.453 4.640 -0.003 0.000 0.204 40 D C 0.394 176.683 176.300 -0.018 0.000 0.976 40 D CA 1.131 55.127 54.000 -0.006 0.000 0.853 40 D CB 0.027 40.831 40.800 0.007 0.000 0.939 40 D HN 0.605 nan 8.370 nan 0.000 0.481 41 D N 0.407 120.781 120.400 -0.043 0.000 2.325 41 D HA 0.001 4.639 4.640 -0.003 0.000 0.225 41 D C 1.535 177.791 176.300 -0.073 0.000 1.096 41 D CA -0.147 53.827 54.000 -0.043 0.000 0.844 41 D CB 0.656 41.434 40.800 -0.036 0.000 0.925 41 D HN 0.272 nan 8.370 nan 0.000 0.513 42 V N -0.026 119.822 119.914 -0.109 0.000 3.278 42 V HA 0.401 4.520 4.120 -0.003 0.000 0.215 42 V C 0.956 177.052 176.094 0.003 0.000 1.287 42 V CA 0.290 62.511 62.300 -0.133 0.000 1.302 42 V CB -0.548 30.987 31.823 -0.480 0.000 1.228 42 V HN 0.298 nan 8.190 nan 0.000 0.523 43 A N 0.940 123.763 122.820 0.005 0.000 2.667 43 A HA -0.197 4.121 4.320 -0.003 0.000 0.298 43 A C -0.140 177.509 177.584 0.109 0.000 1.483 43 A CA 0.825 52.896 52.037 0.056 0.000 0.738 43 A CB -2.052 16.978 19.000 0.050 0.000 1.067 43 A HN 0.473 nan 8.150 nan 0.000 0.451 44 L N 0.056 121.371 121.223 0.153 0.000 2.387 44 L HA 0.222 4.561 4.340 -0.003 0.000 0.259 44 L C 1.571 178.468 176.870 0.045 0.000 1.050 44 L CA -0.294 54.625 54.840 0.131 0.000 0.922 44 L CB 1.082 43.269 42.059 0.214 0.000 1.280 44 L HN 0.771 nan 8.230 nan 0.000 0.449 45 C N 2.296 121.602 119.300 0.009 0.000 2.413 45 C HA -0.145 4.314 4.460 -0.003 0.000 0.277 45 C C 2.613 177.570 174.990 -0.054 0.000 1.228 45 C CA 1.713 60.711 59.018 -0.033 0.000 1.731 45 C CB -0.668 27.090 27.740 0.030 0.000 2.042 45 C HN 0.970 nan 8.230 nan 0.000 0.468 46 G N -0.134 108.618 108.800 -0.080 0.000 2.450 46 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.220 46 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.220 46 G C 1.671 176.462 174.900 -0.182 0.000 1.130 46 G CA 1.391 46.415 45.100 -0.127 0.000 0.760 46 G HN 0.518 nan 8.290 nan 0.000 0.557 47 V N 1.418 121.189 119.914 -0.238 0.000 2.358 47 V HA -0.071 4.048 4.120 -0.003 0.000 0.246 47 V C 3.294 179.244 176.094 -0.241 0.000 1.047 47 V CA 1.813 63.876 62.300 -0.396 0.000 1.035 47 V CB -0.923 30.495 31.823 -0.675 0.000 0.658 47 V HN 0.461 nan 8.190 nan 0.000 0.452 48 A N -0.368 122.383 122.820 -0.115 0.000 1.883 48 A HA -0.273 4.046 4.320 -0.003 0.000 0.217 48 A C 2.113 179.555 177.584 -0.237 0.000 1.186 48 A CA 2.089 54.070 52.037 -0.093 0.000 0.624 48 A CB -0.870 17.983 19.000 -0.244 0.000 0.822 48 A HN 0.688 nan 8.150 nan 0.000 0.444 49 H N -2.238 116.751 119.070 -0.136 0.000 2.387 49 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 49 H C 1.999 177.253 175.328 -0.123 0.000 1.090 49 H CA 1.622 57.580 56.048 -0.151 0.000 1.332 49 H CB -0.583 29.040 29.762 -0.232 0.000 1.386 49 H HN 0.609 nan 8.280 nan 0.000 0.516 50 F N 1.364 121.169 119.950 -0.242 0.000 2.095 50 F HA -0.232 4.293 4.527 -0.003 0.000 0.298 50 F C 1.990 177.546 175.800 -0.408 0.000 1.104 50 F CA 1.271 59.037 58.000 -0.390 0.000 1.232 50 F CB -0.514 38.106 39.000 -0.634 0.000 0.987 50 F HN -0.103 nan 8.300 nan 0.000 0.475 51 F N 0.392 120.284 119.950 -0.097 0.000 2.206 51 F HA -0.031 4.495 4.527 -0.002 0.000 0.298 51 F C 2.419 178.105 175.800 -0.191 0.000 1.090 51 F CA 0.822 58.701 58.000 -0.201 0.000 1.323 51 F CB -0.922 38.098 39.000 0.034 0.000 1.028 51 F HN -0.179 nan 8.300 nan 0.000 0.492 52 R N 0.603 121.112 120.500 0.015 0.000 2.091 52 R HA -0.201 4.138 4.340 -0.003 0.000 0.238 52 R C 2.119 178.390 176.300 -0.049 0.000 1.136 52 R CA 1.670 57.754 56.100 -0.027 0.000 0.959 52 R CB -0.946 29.299 30.300 -0.091 0.000 0.856 52 R HN 0.360 nan 8.270 nan 0.000 0.437 53 E N 1.032 121.164 120.200 -0.114 0.000 2.106 53 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 53 E C 2.038 178.513 176.600 -0.208 0.000 0.984 53 E CA 0.913 57.232 56.400 -0.136 0.000 0.806 53 E CB -0.271 29.338 29.700 -0.151 0.000 0.750 53 E HN 0.270 nan 8.360 nan 0.000 0.458 54 L N 0.171 121.163 121.223 -0.385 0.000 2.083 54 L HA -0.118 4.221 4.340 -0.003 0.000 0.209 54 L C 2.601 179.361 176.870 -0.185 0.000 1.083 54 L CA 1.008 55.541 54.840 -0.512 0.000 0.752 54 L CB -0.623 40.707 42.059 -1.214 0.000 0.899 54 L HN 0.289 nan 8.230 nan 0.000 0.433 55 A N -0.031 122.788 122.820 -0.001 0.000 1.908 55 A HA -0.284 4.035 4.320 -0.003 0.000 0.218 55 A C 2.288 179.952 177.584 0.132 0.000 1.181 55 A CA 2.075 54.227 52.037 0.192 0.000 0.627 55 A CB -0.514 18.613 19.000 0.211 0.000 0.818 55 A HN 0.525 nan 8.150 nan 0.000 0.445 56 E N -0.132 120.105 120.200 0.061 0.000 2.047 56 E HA -0.209 4.139 4.350 -0.003 0.000 0.191 56 E C 1.881 178.513 176.600 0.053 0.000 0.987 56 E CA 1.194 57.627 56.400 0.056 0.000 0.799 56 E CB -0.214 29.502 29.700 0.026 0.000 0.752 56 E HN 0.724 nan 8.360 nan 0.000 0.449 57 E N 0.193 120.401 120.200 0.013 0.000 2.085 57 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 57 E C 2.133 178.808 176.600 0.124 0.000 0.994 57 E CA 1.023 57.436 56.400 0.022 0.000 0.801 57 E CB 0.069 29.744 29.700 -0.043 0.000 0.743 57 E HN 0.102 nan 8.360 nan 0.000 0.453 58 K N 0.598 121.111 120.400 0.189 0.000 2.103 58 K HA -0.091 4.228 4.320 -0.003 0.000 0.204 58 K C 2.038 178.854 176.600 0.360 0.000 1.052 58 K CA 0.694 57.193 56.287 0.353 0.000 0.945 58 K CB -0.333 32.354 32.500 0.312 0.000 0.722 58 K HN 0.070 nan 8.250 nan 0.000 0.443 59 R N 1.686 122.326 120.500 0.233 0.000 2.083 59 R HA -0.143 4.195 4.340 -0.003 0.000 0.237 59 R C 1.851 178.243 176.300 0.154 0.000 1.137 59 R CA 1.724 57.936 56.100 0.185 0.000 0.951 59 R CB -0.014 30.367 30.300 0.135 0.000 0.851 59 R HN 0.232 nan 8.270 nan 0.000 0.434 60 E N -0.912 119.358 120.200 0.116 0.000 2.110 60 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 60 E C 1.883 178.520 176.600 0.062 0.000 0.988 60 E CA 1.118 57.559 56.400 0.068 0.000 0.804 60 E CB -0.201 29.514 29.700 0.025 0.000 0.745 60 E HN 0.612 nan 8.360 nan 0.000 0.458 61 G N 1.196 110.055 108.800 0.099 0.000 2.421 61 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.216 61 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.216 61 G C 1.704 176.658 174.900 0.091 0.000 1.171 61 G CA 0.885 46.017 45.100 0.054 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.543 62 A N 0.980 123.881 122.820 0.136 0.000 1.917 62 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 62 A C 2.174 179.843 177.584 0.141 0.000 1.182 62 A CA 2.098 54.222 52.037 0.145 0.000 0.633 62 A CB -0.467 18.676 19.000 0.238 0.000 0.819 62 A HN 0.483 nan 8.150 nan 0.000 0.448 63 E N -1.058 119.223 120.200 0.135 0.000 2.106 63 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 63 E C 2.303 178.968 176.600 0.108 0.000 0.984 63 E CA 0.980 57.449 56.400 0.115 0.000 0.806 63 E CB -0.147 29.606 29.700 0.089 0.000 0.750 63 E HN 0.582 nan 8.360 nan 0.000 0.458 64 R N 0.704 121.280 120.500 0.126 0.000 2.092 64 R HA -0.107 4.231 4.340 -0.003 0.000 0.231 64 R C 2.278 178.749 176.300 0.286 0.000 1.119 64 R CA 0.866 57.068 56.100 0.170 0.000 0.970 64 R CB -0.108 30.262 30.300 0.115 0.000 0.864 64 R HN 0.156 nan 8.270 nan 0.000 0.440 65 L N 0.457 121.848 121.223 0.280 0.000 2.046 65 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 65 L C 2.342 179.210 176.870 -0.004 0.000 1.077 65 L CA 1.138 56.050 54.840 0.121 0.000 0.747 65 L CB -0.335 41.718 42.059 -0.009 0.000 0.896 65 L HN 0.241 nan 8.230 nan 0.000 0.432 66 L N -0.283 120.961 121.223 0.034 0.000 2.056 66 L HA -0.224 4.115 4.340 -0.003 0.000 0.207 66 L C 2.721 179.584 176.870 -0.011 0.000 1.078 66 L CA 1.273 56.119 54.840 0.011 0.000 0.749 66 L CB -0.478 41.636 42.059 0.092 0.000 0.901 66 L HN 0.246 nan 8.230 nan 0.000 0.433 67 K N 0.046 120.454 120.400 0.012 0.000 2.057 67 K HA -0.241 4.077 4.320 -0.003 0.000 0.207 67 K C 2.283 178.838 176.600 -0.076 0.000 1.049 67 K CA 1.438 57.720 56.287 -0.009 0.000 0.931 67 K CB -0.090 32.424 32.500 0.023 0.000 0.714 67 K HN 0.149 nan 8.250 nan 0.000 0.440 68 M N 1.273 120.792 119.600 -0.136 0.000 2.117 68 M HA -0.210 4.268 4.480 -0.003 0.000 0.262 68 M C 2.121 178.232 176.300 -0.315 0.000 1.065 68 M CA 1.828 56.937 55.300 -0.318 0.000 1.114 68 M CB -0.472 31.621 32.600 -0.846 0.000 1.361 68 M HN 0.219 nan 8.290 nan 0.000 0.408 69 Q N 0.957 120.620 119.800 -0.229 0.000 2.061 69 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 69 Q C 1.607 177.484 176.000 -0.205 0.000 0.984 69 Q CA 2.444 58.139 55.803 -0.180 0.000 0.846 69 Q CB -0.313 28.371 28.738 -0.090 0.000 0.902 69 Q HN 0.522 nan 8.270 nan 0.000 0.421 70 N N -0.151 118.463 118.700 -0.143 0.000 2.166 70 N HA -0.142 4.596 4.740 -0.003 0.000 0.186 70 N C 1.625 177.039 175.510 -0.161 0.000 1.019 70 N CA 1.396 54.374 53.050 -0.120 0.000 0.856 70 N CB -0.174 38.275 38.487 -0.065 0.000 0.993 70 N HN 0.441 nan 8.380 nan 0.000 0.426 71 Q N -0.044 119.646 119.800 -0.183 0.000 2.181 71 Q HA -0.006 4.332 4.340 -0.003 0.000 0.205 71 Q C 1.328 177.149 176.000 -0.298 0.000 0.980 71 Q CA 0.936 56.620 55.803 -0.199 0.000 0.862 71 Q CB 0.102 28.739 28.738 -0.168 0.000 0.905 71 Q HN 0.213 nan 8.270 nan 0.000 0.429 72 R N -0.982 119.247 120.500 -0.452 0.000 2.297 72 R HA 0.080 4.418 4.340 -0.003 0.000 0.197 72 R C 1.151 177.164 176.300 -0.479 0.000 0.943 72 R CA 0.841 56.553 56.100 -0.648 0.000 1.038 72 R CB 0.450 29.942 30.300 -1.348 0.000 0.957 72 R HN 0.437 nan 8.270 nan 0.000 0.484 73 G N 0.156 108.774 108.800 -0.303 0.000 2.157 73 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.248 73 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.248 73 G C 0.507 175.364 174.900 -0.072 0.000 0.979 73 G CA 0.048 45.057 45.100 -0.152 0.000 0.650 73 G HN 0.596 nan 8.290 nan 0.000 0.529 74 G N -0.813 107.936 108.800 -0.085 0.000 2.599 74 G HA2 0.572 4.531 3.960 -0.003 0.000 0.264 74 G HA3 0.572 4.531 3.960 -0.003 0.000 0.264 74 G C -0.140 174.766 174.900 0.010 0.000 1.200 74 G CA -0.588 44.574 45.100 0.103 0.000 0.896 74 G HN 0.305 nan 8.290 nan 0.000 0.536 75 R N -0.046 120.459 120.500 0.009 0.000 2.439 75 R HA 0.487 4.825 4.340 -0.003 0.000 0.310 75 R C 0.098 176.349 176.300 -0.082 0.000 0.955 75 R CA -0.738 55.343 56.100 -0.032 0.000 0.853 75 R CB 1.348 31.636 30.300 -0.020 0.000 1.171 75 R HN 0.669 nan 8.270 nan 0.000 0.449 76 A N 3.565 126.308 122.820 -0.128 0.000 2.546 76 A HA 0.204 4.523 4.320 -0.003 0.000 0.243 76 A C -0.282 177.100 177.584 -0.337 0.000 1.063 76 A CA 0.113 51.966 52.037 -0.307 0.000 0.757 76 A CB 0.061 18.853 19.000 -0.346 0.000 0.991 76 A HN 0.536 nan 8.150 nan 0.000 0.503 77 L N 3.495 124.456 121.223 -0.436 0.000 2.406 77 L HA 0.733 5.071 4.340 -0.003 0.000 0.272 77 L C -1.400 175.248 176.870 -0.370 0.000 0.980 77 L CA -0.261 54.419 54.840 -0.266 0.000 0.831 77 L CB 1.140 43.128 42.059 -0.118 0.000 1.253 77 L HN 0.556 nan 8.230 nan 0.000 0.406 78 F N 3.282 123.240 119.950 0.013 0.000 2.397 78 F HA 0.671 5.196 4.527 -0.003 0.000 0.331 78 F C 0.460 176.268 175.800 0.014 0.000 1.090 78 F CA -0.271 57.738 58.000 0.015 0.000 1.065 78 F CB 1.420 40.427 39.000 0.011 0.000 1.184 78 F HN 0.409 nan 8.300 nan 0.000 0.499 79 Q N 0.720 120.642 119.800 0.203 0.000 2.445 79 Q HA 0.285 4.624 4.340 -0.003 0.000 0.281 79 Q C -1.246 174.821 176.000 0.111 0.000 1.101 79 Q CA -1.031 54.844 55.803 0.121 0.000 0.833 79 Q CB 1.663 30.449 28.738 0.079 0.000 1.416 79 Q HN 0.490 nan 8.270 nan 0.000 0.451 80 D N 1.230 121.676 120.400 0.077 0.000 2.488 80 D HA 0.068 4.706 4.640 -0.003 0.000 0.238 80 D C -0.211 176.132 176.300 0.071 0.000 1.138 80 D CA 0.500 54.537 54.000 0.062 0.000 0.873 80 D CB 0.518 41.349 40.800 0.051 0.000 1.183 80 D HN 0.208 nan 8.370 nan 0.000 0.458 81 L N 3.135 124.394 121.223 0.061 0.000 2.261 81 L HA 0.129 4.468 4.340 -0.003 0.000 0.289 81 L C 0.989 177.944 176.870 0.142 0.000 1.059 81 L CA -0.658 54.232 54.840 0.084 0.000 0.816 81 L CB 0.561 42.626 42.059 0.010 0.000 1.191 81 L HN 0.321 nan 8.230 nan 0.000 0.431 82 Q N 4.185 124.071 119.800 0.144 0.000 2.364 82 Q HA 0.196 4.534 4.340 -0.003 0.000 0.267 82 Q C -0.335 175.795 176.000 0.217 0.000 0.999 82 Q CA -0.605 55.284 55.803 0.143 0.000 0.886 82 Q CB 0.906 29.696 28.738 0.087 0.000 1.243 82 Q HN 0.520 nan 8.270 nan 0.000 0.415 83 K N 1.756 122.254 120.400 0.162 0.000 2.336 83 K HA 0.280 4.599 4.320 -0.003 0.000 0.262 83 K C -2.364 174.214 176.600 -0.037 0.000 0.992 83 K CA -1.290 55.024 56.287 0.045 0.000 0.927 83 K CB -0.327 32.166 32.500 -0.012 0.000 0.956 83 K HN 0.328 nan 8.250 nan 0.000 0.495 84 P HA -0.074 nan 4.420 nan 0.000 0.269 84 P C 0.327 177.611 177.300 -0.026 0.000 1.217 84 P CA -0.172 62.919 63.100 -0.014 0.000 0.783 84 P CB 0.739 32.496 31.700 0.095 0.000 0.898 85 S N -0.347 115.368 115.700 0.026 0.000 2.474 85 S HA -0.074 4.394 4.470 -0.003 0.000 0.235 85 S C 0.588 175.018 174.600 -0.283 0.000 0.997 85 S CA 0.781 58.935 58.200 -0.076 0.000 0.949 85 S CB -0.355 62.843 63.200 -0.002 0.000 0.766 85 S HN 0.407 nan 8.310 nan 0.000 0.517 86 Q N -0.059 119.397 119.800 -0.573 0.000 2.421 86 Q HA 0.406 4.744 4.340 -0.003 0.000 0.280 86 Q C -0.725 174.730 176.000 -0.908 0.000 1.085 86 Q CA -0.554 54.667 55.803 -0.970 0.000 0.807 86 Q CB 2.024 29.720 28.738 -1.738 0.000 1.405 86 Q HN 0.136 nan 8.270 nan 0.000 0.419 87 D N 0.478 120.472 120.400 -0.677 0.000 2.324 87 D HA 0.067 4.705 4.640 -0.003 0.000 0.212 87 D C -0.411 175.568 176.300 -0.536 0.000 0.984 87 D CA 0.840 54.571 54.000 -0.448 0.000 0.885 87 D CB 1.040 41.690 40.800 -0.250 0.000 0.996 87 D HN 0.419 nan 8.370 nan 0.000 0.505 88 E N -0.928 118.831 120.200 -0.735 0.000 2.266 88 E HA 0.266 4.615 4.350 -0.003 0.000 0.268 88 E C -0.465 175.461 176.600 -1.123 0.000 0.879 88 E CA -0.588 55.361 56.400 -0.751 0.000 0.762 88 E CB 1.894 31.420 29.700 -0.290 0.000 1.199 88 E HN 0.021 nan 8.360 nan 0.000 0.422 89 W N 1.671 122.149 121.300 -1.369 0.000 3.005 89 W HA 0.303 4.961 4.660 -0.002 0.000 0.374 89 W C 1.095 177.342 176.519 -0.454 0.000 1.076 89 W CA 0.258 57.096 57.345 -0.845 0.000 1.794 89 W CB 0.871 29.854 29.460 -0.795 0.000 1.113 89 W HN 0.969 nan 8.180 nan 0.000 0.584 90 G N 1.187 109.869 108.800 -0.196 0.000 2.556 90 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.283 90 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.283 90 G C 0.449 175.511 174.900 0.270 0.000 1.177 90 G CA 0.665 45.818 45.100 0.088 0.000 0.978 90 G HN 0.269 nan 8.290 nan 0.000 0.554 91 T N -2.841 111.870 114.554 0.261 0.000 2.824 91 T HA 0.585 4.933 4.350 -0.003 0.000 0.277 91 T C 1.594 176.573 174.700 0.465 0.000 0.975 91 T CA 0.978 63.275 62.100 0.328 0.000 0.966 91 T CB 1.120 70.104 68.868 0.193 0.000 1.054 91 T HN 0.947 nan 8.240 nan 0.000 0.533 92 T N 0.784 115.589 114.554 0.417 0.000 2.684 92 T HA -0.096 4.252 4.350 -0.003 0.000 0.267 92 T C 1.871 176.664 174.700 0.154 0.000 1.036 92 T CA 1.144 63.397 62.100 0.255 0.000 1.148 92 T CB -0.516 68.393 68.868 0.068 0.000 0.863 92 T HN 0.477 nan 8.240 nan 0.000 0.436 93 L N 1.087 122.357 121.223 0.078 0.000 1.990 93 L HA -0.223 4.116 4.340 -0.003 0.000 0.213 93 L C 2.360 179.294 176.870 0.107 0.000 1.072 93 L CA 1.947 56.809 54.840 0.038 0.000 0.755 93 L CB -0.592 41.477 42.059 0.018 0.000 0.889 93 L HN 0.268 nan 8.230 nan 0.000 0.432 94 D N -0.131 120.359 120.400 0.150 0.000 2.116 94 D HA -0.214 4.425 4.640 -0.003 0.000 0.193 94 D C 2.079 178.501 176.300 0.203 0.000 0.998 94 D CA 1.626 55.721 54.000 0.159 0.000 0.836 94 D CB -0.067 40.828 40.800 0.158 0.000 0.951 94 D HN 0.486 nan 8.370 nan 0.000 0.449 95 A N 0.576 123.568 122.820 0.288 0.000 1.898 95 A HA -0.147 4.172 4.320 -0.003 0.000 0.216 95 A C 2.172 179.917 177.584 0.268 0.000 1.181 95 A CA 1.633 53.826 52.037 0.259 0.000 0.620 95 A CB -0.483 18.792 19.000 0.459 0.000 0.819 95 A HN 0.141 nan 8.150 nan 0.000 0.442 96 M N -0.102 119.689 119.600 0.317 0.000 2.175 96 M HA -0.063 4.416 4.480 -0.003 0.000 0.264 96 M C 1.821 178.241 176.300 0.201 0.000 1.063 96 M CA 1.670 57.149 55.300 0.298 0.000 1.119 96 M CB -0.379 32.303 32.600 0.137 0.000 1.377 96 M HN 0.371 nan 8.290 nan 0.000 0.415 97 K N -0.567 119.917 120.400 0.139 0.000 2.032 97 K HA -0.124 4.195 4.320 -0.003 0.000 0.209 97 K C 1.962 178.627 176.600 0.109 0.000 1.048 97 K CA 1.581 57.931 56.287 0.105 0.000 0.927 97 K CB -0.458 32.091 32.500 0.082 0.000 0.712 97 K HN 0.440 nan 8.250 nan 0.000 0.441 98 A N 1.281 124.171 122.820 0.117 0.000 1.930 98 A HA -0.094 4.225 4.320 -0.003 0.000 0.217 98 A C 2.325 179.942 177.584 0.056 0.000 1.175 98 A CA 1.748 53.838 52.037 0.088 0.000 0.627 98 A CB -0.612 18.463 19.000 0.125 0.000 0.815 98 A HN 0.351 nan 8.150 nan 0.000 0.443 99 A N -0.245 122.651 122.820 0.127 0.000 1.902 99 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 99 A C 2.175 179.890 177.584 0.218 0.000 1.181 99 A CA 1.513 53.704 52.037 0.256 0.000 0.623 99 A CB -0.537 18.809 19.000 0.578 0.000 0.818 99 A HN 0.559 nan 8.150 nan 0.000 0.443 100 I N -0.259 120.418 120.570 0.178 0.000 2.315 100 I HA -0.167 4.001 4.170 -0.003 0.000 0.248 100 I C 2.418 178.588 176.117 0.087 0.000 1.117 100 I CA 1.414 62.792 61.300 0.131 0.000 1.404 100 I CB 0.092 38.157 38.000 0.108 0.000 1.071 100 I HN 0.272 nan 8.210 nan 0.000 0.419 101 V N 0.571 120.529 119.914 0.072 0.000 2.343 101 V HA -0.241 3.878 4.120 -0.003 0.000 0.247 101 V C 2.329 178.441 176.094 0.030 0.000 1.051 101 V CA 2.014 64.342 62.300 0.047 0.000 1.036 101 V CB -0.541 31.305 31.823 0.039 0.000 0.654 101 V HN 0.482 nan 8.190 nan 0.000 0.451 102 L N 0.908 122.141 121.223 0.017 0.000 1.990 102 L HA -0.143 4.195 4.340 -0.003 0.000 0.213 102 L C 2.606 179.477 176.870 0.002 0.000 1.072 102 L CA 2.458 57.282 54.840 -0.027 0.000 0.755 102 L CB -1.276 40.707 42.059 -0.127 0.000 0.889 102 L HN 0.396 nan 8.230 nan 0.000 0.432 103 E N 0.039 120.277 120.200 0.064 0.000 2.077 103 E HA -0.224 4.125 4.350 -0.003 0.000 0.193 103 E C 2.217 178.845 176.600 0.047 0.000 0.989 103 E CA 1.211 57.652 56.400 0.069 0.000 0.800 103 E CB -0.222 29.545 29.700 0.112 0.000 0.746 103 E HN 0.562 nan 8.360 nan 0.000 0.452 104 K N 0.755 121.183 120.400 0.047 0.000 2.063 104 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 104 K C 2.353 178.971 176.600 0.031 0.000 1.048 104 K CA 1.605 57.916 56.287 0.040 0.000 0.928 104 K CB -0.190 32.333 32.500 0.037 0.000 0.713 104 K HN 0.114 nan 8.250 nan 0.000 0.442 105 S N 1.143 116.855 115.700 0.019 0.000 2.383 105 S HA -0.104 4.365 4.470 -0.003 0.000 0.227 105 S C 2.027 176.634 174.600 0.012 0.000 1.026 105 S CA 0.823 59.031 58.200 0.013 0.000 0.981 105 S CB -0.495 62.705 63.200 0.001 0.000 0.818 105 S HN 0.189 nan 8.310 nan 0.000 0.472 106 L N 1.845 123.061 121.223 -0.011 0.000 2.027 106 L HA -0.100 4.239 4.340 -0.003 0.000 0.206 106 L C 3.000 179.914 176.870 0.074 0.000 1.074 106 L CA 1.720 56.548 54.840 -0.020 0.000 0.745 106 L CB -0.905 41.057 42.059 -0.161 0.000 0.898 106 L HN 0.526 nan 8.230 nan 0.000 0.433 107 N N -0.202 118.543 118.700 0.074 0.000 2.104 107 N HA -0.289 4.449 4.740 -0.003 0.000 0.190 107 N C 1.981 177.538 175.510 0.078 0.000 1.024 107 N CA 1.429 54.535 53.050 0.093 0.000 0.853 107 N CB 0.124 38.654 38.487 0.072 0.000 1.008 107 N HN 0.220 nan 8.380 nan 0.000 0.424 108 Q N 0.891 120.726 119.800 0.058 0.000 2.124 108 Q HA 0.011 4.349 4.340 -0.003 0.000 0.202 108 Q C 1.795 177.830 176.000 0.059 0.000 0.977 108 Q CA 1.716 57.549 55.803 0.050 0.000 0.850 108 Q CB -0.468 28.293 28.738 0.037 0.000 0.901 108 Q HN 0.435 nan 8.270 nan 0.000 0.429 109 A N 0.027 122.888 122.820 0.067 0.000 1.902 109 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 109 A C 2.099 179.737 177.584 0.090 0.000 1.181 109 A CA 1.388 53.471 52.037 0.076 0.000 0.623 109 A CB -0.750 18.303 19.000 0.089 0.000 0.818 109 A HN 0.446 nan 8.150 nan 0.000 0.443 110 L N -0.677 120.617 121.223 0.117 0.000 2.046 110 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 110 L C 2.568 179.505 176.870 0.113 0.000 1.077 110 L CA 1.114 56.025 54.840 0.118 0.000 0.747 110 L CB -0.575 41.581 42.059 0.162 0.000 0.896 110 L HN 0.378 nan 8.230 nan 0.000 0.432 111 L N -0.544 120.734 121.223 0.092 0.000 2.046 111 L HA -0.224 4.115 4.340 -0.003 0.000 0.208 111 L C 2.264 179.189 176.870 0.092 0.000 1.077 111 L CA 1.080 55.968 54.840 0.080 0.000 0.747 111 L CB -0.679 41.408 42.059 0.047 0.000 0.896 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 D N 0.056 120.499 120.400 0.072 0.000 2.117 112 D HA -0.182 4.456 4.640 -0.003 0.000 0.197 112 D C 2.071 178.407 176.300 0.060 0.000 0.987 112 D CA 1.050 55.085 54.000 0.058 0.000 0.829 112 D CB -0.173 40.652 40.800 0.042 0.000 0.961 112 D HN 0.143 nan 8.370 nan 0.000 0.460 113 L N 0.460 121.722 121.223 0.066 0.000 2.093 113 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 113 L C 2.168 179.081 176.870 0.070 0.000 1.085 113 L CA 1.709 56.578 54.840 0.048 0.000 0.755 113 L CB -0.605 41.476 42.059 0.037 0.000 0.904 113 L HN 0.126 nan 8.230 nan 0.000 0.435 114 H N -0.356 118.732 119.070 0.030 0.000 2.387 114 H HA -0.082 4.472 4.556 -0.003 0.000 0.299 114 H C 1.962 177.306 175.328 0.027 0.000 1.090 114 H CA 1.462 57.532 56.048 0.037 0.000 1.332 114 H CB 0.216 30.003 29.762 0.042 0.000 1.386 114 H HN 0.464 nan 8.280 nan 0.000 0.516 115 A N 1.236 124.161 122.820 0.176 0.000 1.877 115 A HA -0.157 4.162 4.320 -0.003 0.000 0.216 115 A C 2.553 180.158 177.584 0.036 0.000 1.186 115 A CA 1.494 53.596 52.037 0.108 0.000 0.620 115 A CB -0.918 18.130 19.000 0.080 0.000 0.822 115 A HN 0.405 nan 8.150 nan 0.000 0.443 116 L N 0.257 121.489 121.223 0.015 0.000 2.012 116 L HA -0.061 4.278 4.340 -0.003 0.000 0.210 116 L C 2.439 179.283 176.870 -0.045 0.000 1.073 116 L CA 2.433 57.263 54.840 -0.017 0.000 0.748 116 L CB -1.263 40.781 42.059 -0.026 0.000 0.891 116 L HN 0.324 nan 8.230 nan 0.000 0.431 117 G N -1.581 107.178 108.800 -0.070 0.000 2.476 117 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 117 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 117 G C 1.610 176.451 174.900 -0.097 0.000 1.164 117 G CA 1.057 46.094 45.100 -0.104 0.000 0.768 117 G HN 0.494 nan 8.290 nan 0.000 0.560 118 S N 0.989 116.630 115.700 -0.099 0.000 2.356 118 S HA -0.027 4.441 4.470 -0.003 0.000 0.223 118 S C 2.802 177.393 174.600 -0.015 0.000 1.032 118 S CA 1.291 59.467 58.200 -0.041 0.000 1.005 118 S CB -0.461 62.754 63.200 0.024 0.000 0.867 118 S HN 0.613 nan 8.310 nan 0.000 0.449 119 A N 0.961 123.775 122.820 -0.011 0.000 1.972 119 A HA -0.088 4.231 4.320 -0.003 0.000 0.219 119 A C 1.944 179.517 177.584 -0.018 0.000 1.169 119 A CA 1.096 53.127 52.037 -0.009 0.000 0.635 119 A CB -0.312 18.684 19.000 -0.007 0.000 0.810 119 A HN 0.375 nan 8.150 nan 0.000 0.446 120 Q N -1.426 118.356 119.800 -0.029 0.000 2.360 120 Q HA 0.336 4.675 4.340 -0.003 0.000 0.202 120 Q C 0.661 176.649 176.000 -0.021 0.000 0.915 120 Q CA 0.602 56.385 55.803 -0.033 0.000 0.943 120 Q CB -0.160 28.544 28.738 -0.055 0.000 1.064 120 Q HN 0.887 nan 8.270 nan 0.000 0.511 121 A N 2.373 125.183 122.820 -0.015 0.000 2.466 121 A HA -0.184 4.135 4.320 -0.003 0.000 0.295 121 A C -0.226 177.361 177.584 0.005 0.000 1.465 121 A CA 0.974 53.008 52.037 -0.005 0.000 0.744 121 A CB -1.589 17.412 19.000 0.002 0.000 1.098 121 A HN 0.251 nan 8.150 nan 0.000 0.402 122 D N 0.287 120.686 120.400 -0.002 0.000 2.460 122 D HA 0.374 5.013 4.640 -0.003 0.000 0.268 122 D C -0.869 175.450 176.300 0.032 0.000 1.153 122 D CA -1.411 52.608 54.000 0.032 0.000 0.929 122 D CB 0.844 41.664 40.800 0.033 0.000 1.015 122 D HN 0.282 nan 8.370 nan 0.000 0.502 123 P HA -0.146 nan 4.420 nan 0.000 0.221 123 P C 1.384 178.733 177.300 0.082 0.000 1.150 123 P CA 0.647 63.773 63.100 0.043 0.000 0.800 123 P CB 0.282 32.013 31.700 0.052 0.000 0.787 124 H N 0.591 119.687 119.070 0.044 0.000 2.353 124 H HA -0.053 4.502 4.556 -0.003 0.000 0.300 124 H C 1.919 177.314 175.328 0.111 0.000 1.090 124 H CA 0.872 56.962 56.048 0.069 0.000 1.327 124 H CB -0.435 29.350 29.762 0.038 0.000 1.383 124 H HN -0.001 nan 8.280 nan 0.000 0.508 125 L N 0.994 122.316 121.223 0.165 0.000 1.989 125 L HA -0.204 4.134 4.340 -0.003 0.000 0.211 125 L C 3.230 180.159 176.870 0.098 0.000 1.071 125 L CA 1.972 56.894 54.840 0.137 0.000 0.749 125 L CB -1.060 41.062 42.059 0.104 0.000 0.890 125 L HN 0.528 nan 8.230 nan 0.000 0.431 126 C N -0.497 118.786 119.300 -0.029 0.000 2.413 126 C HA -0.197 4.262 4.460 -0.003 0.000 0.277 126 C C 2.408 177.461 174.990 0.105 0.000 1.265 126 C CA 1.295 60.231 59.018 -0.136 0.000 1.752 126 C CB -0.851 26.705 27.740 -0.307 0.000 1.998 126 C HN 0.670 nan 8.230 nan 0.000 0.489 127 D N -0.646 119.793 120.400 0.064 0.000 2.103 127 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 127 D C 1.913 178.250 176.300 0.061 0.000 0.978 127 D CA 1.391 55.421 54.000 0.049 0.000 0.829 127 D CB -0.594 40.200 40.800 -0.010 0.000 0.981 127 D HN 0.566 nan 8.370 nan 0.000 0.464 128 F N 1.012 120.915 119.950 -0.079 0.000 2.065 128 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 128 F C 1.894 177.851 175.800 0.263 0.000 1.112 128 F CA 1.548 59.594 58.000 0.076 0.000 1.212 128 F CB -0.388 38.610 39.000 -0.003 0.000 0.975 128 F HN 0.007 nan 8.300 nan 0.000 0.476 129 L N 0.258 121.607 121.223 0.209 0.000 2.083 129 L HA -0.152 4.187 4.340 -0.003 0.000 0.209 129 L C 2.937 179.894 176.870 0.144 0.000 1.083 129 L CA 1.547 56.486 54.840 0.165 0.000 0.752 129 L CB -1.647 40.552 42.059 0.233 0.000 0.899 129 L HN 0.412 nan 8.230 nan 0.000 0.433 130 E N 0.703 120.964 120.200 0.101 0.000 2.007 130 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 130 E C 2.271 178.833 176.600 -0.065 0.000 0.999 130 E CA 1.970 58.391 56.400 0.035 0.000 0.811 130 E CB -1.075 28.645 29.700 0.033 0.000 0.762 130 E HN 0.655 nan 8.360 nan 0.000 0.450 131 S N -0.220 115.364 115.700 -0.194 0.000 2.383 131 S HA -0.178 4.290 4.470 -0.003 0.000 0.227 131 S C 1.877 176.175 174.600 -0.503 0.000 1.026 131 S CA 1.356 59.328 58.200 -0.380 0.000 0.981 131 S CB -0.373 62.505 63.200 -0.537 0.000 0.818 131 S HN 0.725 nan 8.310 nan 0.000 0.472 132 H N -0.898 118.027 119.070 -0.242 0.000 2.595 132 H HA 0.369 4.924 4.556 -0.003 0.000 0.265 132 H C 0.590 175.518 175.328 -0.668 0.000 0.953 132 H CA 0.550 56.315 56.048 -0.471 0.000 1.197 132 H CB 0.153 29.500 29.762 -0.691 0.000 1.438 132 H HN 0.521 nan 8.280 nan 0.000 0.531 133 F N -1.213 118.691 119.950 -0.077 0.000 2.334 133 F HA 0.042 4.567 4.527 -0.002 0.000 0.269 133 F C 1.802 177.618 175.800 0.027 0.000 0.879 133 F CA -0.189 57.813 58.000 0.003 0.000 1.102 133 F CB -0.085 38.920 39.000 0.009 0.000 1.032 133 F HN -0.133 nan 8.300 nan 0.000 0.782 134 L N 0.974 122.311 121.223 0.190 0.000 1.994 134 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 134 L C 1.844 178.743 176.870 0.049 0.000 1.071 134 L CA 1.889 56.793 54.840 0.106 0.000 0.745 134 L CB -1.215 40.875 42.059 0.053 0.000 0.892 134 L HN 0.101 nan 8.230 nan 0.000 0.431 135 D N -0.491 119.914 120.400 0.008 0.000 2.117 135 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 135 D C 2.075 178.367 176.300 -0.013 0.000 0.987 135 D CA 0.907 54.897 54.000 -0.016 0.000 0.829 135 D CB 0.001 40.774 40.800 -0.044 0.000 0.961 135 D HN 0.286 nan 8.370 nan 0.000 0.460 136 E N 0.809 120.997 120.200 -0.020 0.000 2.085 136 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 136 E C 2.020 178.629 176.600 0.015 0.000 0.994 136 E CA 0.839 57.225 56.400 -0.024 0.000 0.801 136 E CB -0.093 29.567 29.700 -0.066 0.000 0.743 136 E HN 0.215 nan 8.360 nan 0.000 0.453 137 E N 0.122 120.357 120.200 0.058 0.000 2.047 137 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 137 E C 2.260 178.887 176.600 0.044 0.000 0.987 137 E CA 0.646 57.091 56.400 0.074 0.000 0.799 137 E CB -0.397 29.372 29.700 0.115 0.000 0.752 137 E HN 0.119 nan 8.360 nan 0.000 0.449 138 V N 1.596 121.529 119.914 0.030 0.000 2.287 138 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 138 V C 2.295 178.392 176.094 0.004 0.000 1.053 138 V CA 1.927 64.236 62.300 0.015 0.000 1.027 138 V CB -0.334 31.492 31.823 0.005 0.000 0.646 138 V HN 0.240 nan 8.190 nan 0.000 0.447 139 K N -0.614 119.784 120.400 -0.004 0.000 2.057 139 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 139 K C 2.053 178.645 176.600 -0.014 0.000 1.049 139 K CA 1.506 57.784 56.287 -0.015 0.000 0.931 139 K CB -0.347 32.139 32.500 -0.023 0.000 0.714 139 K HN 0.293 nan 8.250 nan 0.000 0.440 140 L N 1.332 122.553 121.223 -0.003 0.000 2.072 140 L HA -0.075 4.263 4.340 -0.003 0.000 0.205 140 L C 1.857 178.740 176.870 0.023 0.000 1.079 140 L CA 1.463 56.306 54.840 0.004 0.000 0.752 140 L CB -0.174 41.886 42.059 0.002 0.000 0.906 140 L HN 0.120 nan 8.230 nan 0.000 0.436 141 I N -0.431 120.156 120.570 0.030 0.000 2.286 141 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 141 I C 2.451 178.576 176.117 0.012 0.000 1.115 141 I CA 1.222 62.545 61.300 0.037 0.000 1.392 141 I CB -0.388 37.636 38.000 0.040 0.000 1.065 141 I HN 0.253 nan 8.210 nan 0.000 0.418 142 K N 1.860 122.257 120.400 -0.005 0.000 2.032 142 K HA -0.238 4.080 4.320 -0.003 0.000 0.209 142 K C 2.048 178.611 176.600 -0.062 0.000 1.048 142 K CA 1.754 58.026 56.287 -0.025 0.000 0.927 142 K CB -0.279 32.206 32.500 -0.025 0.000 0.712 142 K HN 0.115 nan 8.250 nan 0.000 0.441 143 K N -0.227 120.121 120.400 -0.087 0.000 2.026 143 K HA -0.112 4.206 4.320 -0.003 0.000 0.208 143 K C 2.099 178.523 176.600 -0.293 0.000 1.048 143 K CA 1.844 58.006 56.287 -0.208 0.000 0.929 143 K CB -0.123 32.278 32.500 -0.165 0.000 0.713 143 K HN 0.175 nan 8.250 nan 0.000 0.439 144 M N -0.209 119.343 119.600 -0.079 0.000 2.159 144 M HA -0.083 4.395 4.480 -0.003 0.000 0.263 144 M C 2.245 178.552 176.300 0.013 0.000 1.063 144 M CA 1.665 56.980 55.300 0.026 0.000 1.110 144 M CB -0.401 32.288 32.600 0.148 0.000 1.374 144 M HN 0.392 nan 8.290 nan 0.000 0.411 145 G N 0.480 109.278 108.800 -0.005 0.000 2.446 145 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.217 145 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.217 145 G C 0.992 175.886 174.900 -0.009 0.000 1.168 145 G CA 1.208 46.308 45.100 0.000 0.000 0.771 145 G HN 0.344 nan 8.290 nan 0.000 0.551 146 D N 0.143 120.517 120.400 -0.045 0.000 2.104 146 D HA -0.090 4.549 4.640 -0.003 0.000 0.194 146 D C 2.087 178.432 176.300 0.074 0.000 0.994 146 D CA 1.079 55.067 54.000 -0.020 0.000 0.830 146 D CB -0.594 40.162 40.800 -0.073 0.000 0.959 146 D HN 0.573 nan 8.370 nan 0.000 0.452 147 H N -0.536 118.545 119.070 0.019 0.000 2.321 147 H HA -0.083 4.471 4.556 -0.003 0.000 0.300 147 H C 1.999 177.220 175.328 -0.178 0.000 1.087 147 H CA 0.144 56.198 56.048 0.011 0.000 1.319 147 H CB 0.077 29.840 29.762 0.002 0.000 1.379 147 H HN 0.003 nan 8.280 nan 0.000 0.501 148 L N 0.524 121.750 121.223 0.006 0.000 2.042 148 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 148 L C 2.359 179.181 176.870 -0.079 0.000 1.076 148 L CA 1.753 56.554 54.840 -0.066 0.000 0.749 148 L CB -0.911 41.143 42.059 -0.009 0.000 0.893 148 L HN 0.246 nan 8.230 nan 0.000 0.432 149 T N -0.786 113.750 114.554 -0.031 0.000 2.746 149 T HA -0.162 4.187 4.350 -0.003 0.000 0.267 149 T C 1.697 176.376 174.700 -0.035 0.000 1.039 149 T CA 1.806 63.892 62.100 -0.022 0.000 1.142 149 T CB -0.259 68.609 68.868 0.002 0.000 0.866 149 T HN 0.400 nan 8.240 nan 0.000 0.444 150 N N 0.509 119.194 118.700 -0.024 0.000 2.171 150 N HA 0.105 4.844 4.740 -0.003 0.000 0.184 150 N C 1.781 177.192 175.510 -0.165 0.000 1.021 150 N CA 0.701 53.748 53.050 -0.005 0.000 0.854 150 N CB -0.236 38.364 38.487 0.188 0.000 0.994 150 N HN 0.302 nan 8.380 nan 0.000 0.426 151 I N 1.097 121.388 120.570 -0.466 0.000 2.118 151 I HA -0.352 3.816 4.170 -0.003 0.000 0.241 151 I C 2.169 178.150 176.117 -0.226 0.000 1.070 151 I CA 1.436 62.407 61.300 -0.548 0.000 1.327 151 I CB -0.317 37.288 38.000 -0.658 0.000 1.034 151 I HN 0.230 nan 8.210 nan 0.000 0.405 152 Q N 0.375 120.084 119.800 -0.152 0.000 2.124 152 Q HA -0.231 4.108 4.340 -0.003 0.000 0.202 152 Q C 2.241 178.213 176.000 -0.046 0.000 0.977 152 Q CA 1.681 57.439 55.803 -0.076 0.000 0.850 152 Q CB -0.252 28.456 28.738 -0.051 0.000 0.901 152 Q HN 0.568 nan 8.270 nan 0.000 0.429 153 R N 0.226 120.702 120.500 -0.039 0.000 2.189 153 R HA -0.086 4.253 4.340 -0.003 0.000 0.223 153 R C 1.543 177.841 176.300 -0.004 0.000 1.092 153 R CA 1.116 57.208 56.100 -0.013 0.000 0.989 153 R CB -0.265 30.035 30.300 0.001 0.000 0.876 153 R HN 0.199 nan 8.270 nan 0.000 0.457 154 L N 0.719 121.934 121.223 -0.014 0.000 2.567 154 L HA 0.085 4.423 4.340 -0.003 0.000 0.225 154 L C 1.884 178.759 176.870 0.009 0.000 1.119 154 L CA -0.203 54.642 54.840 0.009 0.000 0.871 154 L CB 0.390 42.464 42.059 0.025 0.000 1.036 154 L HN 0.022 nan 8.230 nan 0.000 0.459 155 V N 0.035 119.945 119.914 -0.007 0.000 2.261 155 V HA -0.112 4.007 4.120 -0.003 0.000 0.246 155 V C 1.966 178.067 176.094 0.013 0.000 1.047 155 V CA 1.545 63.847 62.300 0.002 0.000 1.015 155 V CB -1.178 30.642 31.823 -0.005 0.000 0.642 155 V HN 0.646 nan 8.190 nan 0.000 0.446 156 G N 0.727 109.533 108.800 0.010 0.000 2.652 156 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.318 156 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.318 156 G C 0.967 175.875 174.900 0.013 0.000 1.295 156 G CA 1.286 46.394 45.100 0.013 0.000 0.999 156 G HN 0.965 nan 8.290 nan 0.000 0.548 157 S N -1.479 114.230 115.700 0.015 0.000 2.512 157 S HA 0.593 5.061 4.470 -0.003 0.000 0.216 157 S C 1.199 175.810 174.600 0.017 0.000 1.006 157 S CA 1.473 59.682 58.200 0.015 0.000 0.915 157 S CB 0.733 63.940 63.200 0.012 0.000 0.824 157 S HN 1.934 nan 8.310 nan 0.000 0.497 158 Q N 0.708 120.521 119.800 0.022 0.000 2.607 158 Q HA 0.861 5.199 4.340 -0.003 0.000 0.247 158 Q C 0.824 176.846 176.000 0.036 0.000 1.033 158 Q CA -0.117 55.702 55.803 0.026 0.000 0.769 158 Q CB 0.284 29.037 28.738 0.025 0.000 1.169 158 Q HN 0.496 nan 8.270 nan 0.000 0.508 159 A N 0.730 123.571 122.820 0.036 0.000 1.902 159 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 159 A C 2.386 180.008 177.584 0.064 0.000 1.181 159 A CA 2.200 54.264 52.037 0.045 0.000 0.623 159 A CB -0.663 18.363 19.000 0.042 0.000 0.818 159 A HN 1.211 nan 8.150 nan 0.000 0.443 160 G N 0.006 108.843 108.800 0.061 0.000 2.446 160 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 160 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 160 G C 1.509 176.470 174.900 0.101 0.000 1.168 160 G CA 1.336 46.481 45.100 0.075 0.000 0.771 160 G HN 0.557 nan 8.290 nan 0.000 0.551 161 L N 1.518 122.789 121.223 0.080 0.000 2.017 161 L HA 0.126 4.465 4.340 -0.003 0.000 0.208 161 L C 2.760 179.722 176.870 0.153 0.000 1.073 161 L CA 2.558 57.463 54.840 0.108 0.000 0.745 161 L CB -0.996 41.104 42.059 0.069 0.000 0.894 161 L HN 0.153 nan 8.230 nan 0.000 0.432 162 G N -1.378 107.488 108.800 0.110 0.000 2.408 162 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.217 162 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.217 162 G C 1.511 176.491 174.900 0.133 0.000 1.150 162 G CA 0.700 45.862 45.100 0.104 0.000 0.776 162 G HN 0.543 nan 8.290 nan 0.000 0.542 163 E N -0.819 119.463 120.200 0.136 0.000 2.106 163 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 163 E C 2.006 178.724 176.600 0.197 0.000 0.984 163 E CA 0.719 57.214 56.400 0.158 0.000 0.806 163 E CB -0.274 29.518 29.700 0.153 0.000 0.750 163 E HN 0.524 nan 8.360 nan 0.000 0.458 164 Y N 0.849 121.195 120.300 0.076 0.000 2.163 164 Y HA -0.168 4.381 4.550 -0.003 0.000 0.288 164 Y C 1.861 177.787 175.900 0.043 0.000 1.136 164 Y CA 1.593 59.726 58.100 0.054 0.000 1.147 164 Y CB -0.190 38.294 38.460 0.040 0.000 0.987 164 Y HN 0.023 nan 8.280 nan 0.000 0.509 165 L N -1.277 119.998 121.223 0.087 0.000 2.056 165 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 165 L C 2.329 179.158 176.870 -0.069 0.000 1.078 165 L CA 1.447 56.270 54.840 -0.029 0.000 0.749 165 L CB -0.704 41.404 42.059 0.081 0.000 0.901 165 L HN 0.285 nan 8.230 nan 0.000 0.433 166 F N 0.973 120.851 119.950 -0.121 0.000 2.102 166 F HA -0.259 4.267 4.527 -0.002 0.000 0.298 166 F C 2.680 178.343 175.800 -0.228 0.000 1.105 166 F CA 1.886 59.789 58.000 -0.162 0.000 1.239 166 F CB -0.201 38.710 39.000 -0.149 0.000 0.991 166 F HN 0.082 nan 8.300 nan 0.000 0.474 167 E N 0.454 120.533 120.200 -0.203 0.000 2.077 167 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 167 E C 2.273 178.646 176.600 -0.378 0.000 0.989 167 E CA 1.012 57.223 56.400 -0.314 0.000 0.800 167 E CB -0.127 29.480 29.700 -0.156 0.000 0.746 167 E HN 0.322 nan 8.360 nan 0.000 0.452 168 R N -0.273 119.979 120.500 -0.413 0.000 2.090 168 R HA -0.041 4.298 4.340 -0.003 0.000 0.228 168 R C 2.065 178.186 176.300 -0.299 0.000 1.110 168 R CA 0.606 56.473 56.100 -0.389 0.000 0.973 168 R CB -0.197 29.784 30.300 -0.531 0.000 0.869 168 R HN 0.220 nan 8.270 nan 0.000 0.440 169 L N -0.968 120.068 121.223 -0.311 0.000 2.575 169 L HA 0.153 4.491 4.340 -0.003 0.000 0.228 169 L C 1.661 178.353 176.870 -0.298 0.000 1.075 169 L CA 1.251 55.945 54.840 -0.243 0.000 0.867 169 L CB -0.043 41.917 42.059 -0.166 0.000 1.097 169 L HN 0.014 nan 8.230 nan 0.000 0.485 170 T N -1.170 113.080 114.554 -0.506 0.000 3.071 170 T HA 0.196 4.545 4.350 -0.003 0.000 0.239 170 T C 1.529 175.878 174.700 -0.584 0.000 0.997 170 T CA 0.288 62.023 62.100 -0.608 0.000 1.134 170 T CB 0.338 68.581 68.868 -1.041 0.000 0.928 170 T HN 0.040 nan 8.240 nan 0.000 0.453 171 L N 1.253 122.061 121.223 -0.692 0.000 2.611 171 L HA 0.266 4.605 4.340 -0.003 0.000 0.229 171 L C -0.041 176.664 176.870 -0.275 0.000 1.137 171 L CA -0.177 54.365 54.840 -0.497 0.000 0.901 171 L CB -0.491 41.221 42.059 -0.577 0.000 1.098 171 L HN 0.149 nan 8.230 nan 0.000 0.456 172 K N 1.622 121.875 120.400 -0.244 0.000 2.345 172 K HA -0.225 4.093 4.320 -0.003 0.000 0.243 172 K C 0.387 176.962 176.600 -0.042 0.000 1.157 172 K CA 0.449 56.655 56.287 -0.136 0.000 1.198 172 K CB -0.680 31.746 32.500 -0.123 0.000 0.724 172 K HN 0.225 nan 8.250 nan 0.000 0.514 173 H N 0.000 118.989 119.070 -0.135 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 173 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 173 H CB 0.000 29.628 29.762 -0.224 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496