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 2hqt_1_L DATA FIRST_RESID 4 DATA SEQUENCE SDLVTKFESL IISKYPVSFT KEQSAQAAQW ESVLKSGQIQ PHLDQLNLVL DATA SEQUENCE RDNTFIVSTL YPTSTDVHVF EVALPLIKDL VASSKDVKST YTTYRHILRW DATA SEQUENCE IDYMQNLLEV SSTDKLEIN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.630 174.600 0.049 0.000 1.055 4 S CA 0.000 58.233 58.200 0.055 0.000 1.107 4 S CB 0.000 63.250 63.200 0.083 0.000 0.593 5 D N 1.231 121.655 120.400 0.039 0.000 2.126 5 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 5 D C 1.806 178.140 176.300 0.056 0.000 1.001 5 D CA 1.678 55.701 54.000 0.038 0.000 0.841 5 D CB -0.051 40.768 40.800 0.032 0.000 0.949 5 D HN 0.454 nan 8.370 nan 0.000 0.446 6 L N 0.443 121.709 121.223 0.072 0.000 2.027 6 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 6 L C 2.723 179.661 176.870 0.113 0.000 1.074 6 L CA 0.536 55.433 54.840 0.095 0.000 0.745 6 L CB -0.478 41.654 42.059 0.121 0.000 0.898 6 L HN -0.082 nan 8.230 nan 0.000 0.433 7 V N -0.434 119.549 119.914 0.116 0.000 2.343 7 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 7 V C 2.600 178.785 176.094 0.152 0.000 1.051 7 V CA 2.322 64.712 62.300 0.150 0.000 1.036 7 V CB -0.754 31.172 31.823 0.172 0.000 0.654 7 V HN 0.474 nan 8.190 nan 0.000 0.451 8 T N -0.169 114.444 114.554 0.098 0.000 2.665 8 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 8 T C 1.994 176.721 174.700 0.045 0.000 1.035 8 T CA 2.081 64.217 62.100 0.060 0.000 1.151 8 T CB -0.277 68.615 68.868 0.040 0.000 0.862 8 T HN 0.337 nan 8.240 nan 0.000 0.438 9 K N 1.065 121.499 120.400 0.056 0.000 2.009 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 9 K C 1.866 178.491 176.600 0.042 0.000 1.049 9 K CA 1.439 57.749 56.287 0.038 0.000 0.929 9 K CB -1.032 31.497 32.500 0.048 0.000 0.714 9 K HN 0.289 nan 8.250 nan 0.000 0.440 10 F N 2.078 121.988 119.950 -0.066 0.000 2.065 10 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 10 F C 1.800 177.539 175.800 -0.101 0.000 1.112 10 F CA 2.065 60.005 58.000 -0.100 0.000 1.212 10 F CB -0.324 38.611 39.000 -0.108 0.000 0.975 10 F HN 0.179 nan 8.300 nan 0.000 0.476 11 E N -0.059 120.047 120.200 -0.156 0.000 2.347 11 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 11 E C 2.354 178.825 176.600 -0.215 0.000 1.008 11 E CA 1.065 57.316 56.400 -0.248 0.000 0.852 11 E CB -0.500 29.167 29.700 -0.055 0.000 0.783 11 E HN 0.572 nan 8.360 nan 0.000 0.505 12 S N 0.380 115.988 115.700 -0.154 0.000 2.428 12 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 12 S C 1.215 175.713 174.600 -0.170 0.000 1.014 12 S CA 0.091 58.216 58.200 -0.126 0.000 0.957 12 S CB -0.314 62.841 63.200 -0.075 0.000 0.784 12 S HN 0.077 nan 8.310 nan 0.000 0.499 13 L N 1.800 122.870 121.223 -0.255 0.000 2.331 13 L HA 0.381 4.721 4.340 -0.000 0.000 0.278 13 L C 1.542 178.193 176.870 -0.364 0.000 1.106 13 L CA -0.284 54.384 54.840 -0.287 0.000 0.824 13 L CB 0.599 42.467 42.059 -0.317 0.000 1.142 13 L HN 0.149 nan 8.230 nan 0.000 0.443 14 I N 2.751 123.168 120.570 -0.254 0.000 2.423 14 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 14 I C 2.207 178.047 176.117 -0.461 0.000 1.151 14 I CA 1.311 62.494 61.300 -0.195 0.000 1.421 14 I CB 0.159 38.160 38.000 0.001 0.000 1.079 14 I HN 0.714 nan 8.210 nan 0.000 0.431 15 I N 0.326 120.350 120.570 -0.910 0.000 2.315 15 I HA -0.359 3.811 4.170 -0.000 0.000 0.251 15 I C 2.544 178.033 176.117 -1.046 0.000 1.125 15 I CA 1.878 62.140 61.300 -1.730 0.000 1.392 15 I CB -0.080 37.337 38.000 -0.973 0.000 1.065 15 I HN 0.464 nan 8.210 nan 0.000 0.424 16 S N 0.218 115.369 115.700 -0.916 0.000 2.500 16 S HA -0.107 4.363 4.470 -0.000 0.000 0.239 16 S C 1.626 176.001 174.600 -0.374 0.000 0.989 16 S CA 0.606 58.274 58.200 -0.886 0.000 0.951 16 S CB -0.206 62.194 63.200 -1.334 0.000 0.759 16 S HN 0.399 nan 8.310 nan 0.000 0.523 17 K N 0.124 120.356 120.400 -0.281 0.000 2.358 17 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 17 K C -0.520 176.136 176.600 0.093 0.000 1.025 17 K CA -0.212 56.033 56.287 -0.071 0.000 1.104 17 K CB -0.202 32.271 32.500 -0.044 0.000 0.855 17 K HN 0.409 nan 8.250 nan 0.000 0.531 18 Y N 2.727 122.941 120.300 -0.143 0.000 2.610 18 Y HA 0.083 4.633 4.550 -0.000 0.000 0.332 18 Y C -1.781 174.094 175.900 -0.042 0.000 1.201 18 Y CA -3.072 54.953 58.100 -0.125 0.000 1.465 18 Y CB -0.769 37.554 38.460 -0.229 0.000 1.283 18 Y HN -0.048 nan 8.280 nan 0.000 0.563 19 P HA 0.181 nan 4.420 nan 0.000 0.276 19 P C -0.836 176.526 177.300 0.103 0.000 1.243 19 P CA -0.105 63.036 63.100 0.068 0.000 0.768 19 P CB 1.095 32.815 31.700 0.033 0.000 0.856 20 V N 3.043 122.991 119.914 0.057 0.000 2.588 20 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 20 V C -0.502 175.587 176.094 -0.009 0.000 1.042 20 V CA -0.315 62.027 62.300 0.070 0.000 0.877 20 V CB 2.058 33.929 31.823 0.080 0.000 0.996 20 V HN 0.465 nan 8.190 nan 0.000 0.425 21 S N 7.078 122.828 115.700 0.083 0.000 2.532 21 S HA 0.542 5.012 4.470 -0.000 0.000 0.256 21 S C -0.395 174.340 174.600 0.226 0.000 1.298 21 S CA -0.489 57.762 58.200 0.084 0.000 1.166 21 S CB -0.011 63.234 63.200 0.075 0.000 1.022 21 S HN 0.609 nan 8.310 nan 0.000 0.480 22 F N 3.108 123.092 119.950 0.057 0.000 2.602 22 F HA 0.013 4.540 4.527 -0.000 0.000 0.367 22 F C 1.881 177.707 175.800 0.043 0.000 1.126 22 F CA -0.313 57.719 58.000 0.053 0.000 1.321 22 F CB 0.666 39.699 39.000 0.055 0.000 1.094 22 F HN 0.386 nan 8.300 nan 0.000 0.594 23 T N 0.429 115.098 114.554 0.191 0.000 2.813 23 T HA 0.119 4.469 4.350 -0.000 0.000 0.297 23 T C 0.963 175.717 174.700 0.090 0.000 1.036 23 T CA -0.863 61.297 62.100 0.101 0.000 1.044 23 T CB 1.125 70.020 68.868 0.044 0.000 0.993 23 T HN 0.589 nan 8.240 nan 0.000 0.535 24 K N 0.487 120.925 120.400 0.064 0.000 2.173 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 24 K C 2.192 178.801 176.600 0.015 0.000 1.046 24 K CA 1.720 58.036 56.287 0.049 0.000 0.929 24 K CB -0.027 32.493 32.500 0.034 0.000 0.720 24 K HN 0.638 nan 8.250 nan 0.000 0.453 25 E N 0.640 120.835 120.200 -0.009 0.000 2.170 25 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 25 E C 1.894 178.439 176.600 -0.091 0.000 0.981 25 E CA 0.936 57.314 56.400 -0.036 0.000 0.830 25 E CB -0.212 29.470 29.700 -0.030 0.000 0.775 25 E HN 0.427 nan 8.360 nan 0.000 0.470 26 Q N 0.992 120.698 119.800 -0.156 0.000 2.049 26 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 26 Q C 2.360 178.094 176.000 -0.444 0.000 0.971 26 Q CA 1.440 56.999 55.803 -0.408 0.000 0.833 26 Q CB -0.063 28.278 28.738 -0.661 0.000 0.896 26 Q HN 0.113 nan 8.270 nan 0.000 0.434 27 S N 1.073 116.684 115.700 -0.148 0.000 2.365 27 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 27 S C 2.096 176.720 174.600 0.040 0.000 1.039 27 S CA 1.237 59.506 58.200 0.116 0.000 1.033 27 S CB -0.424 62.895 63.200 0.199 0.000 0.887 27 S HN 0.524 nan 8.310 nan 0.000 0.447 28 A N 1.199 124.018 122.820 -0.002 0.000 1.908 28 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 28 A C 2.122 179.695 177.584 -0.020 0.000 1.181 28 A CA 1.623 53.656 52.037 -0.007 0.000 0.627 28 A CB -0.647 18.343 19.000 -0.017 0.000 0.818 28 A HN 0.586 nan 8.150 nan 0.000 0.445 29 Q N -0.692 119.085 119.800 -0.037 0.000 2.079 29 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 29 Q C 2.459 178.539 176.000 0.134 0.000 0.974 29 Q CA 1.290 57.105 55.803 0.020 0.000 0.840 29 Q CB -0.400 28.354 28.738 0.026 0.000 0.898 29 Q HN 0.683 nan 8.270 nan 0.000 0.430 30 A N 1.307 124.175 122.820 0.079 0.000 1.883 30 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 30 A C 2.326 180.023 177.584 0.187 0.000 1.186 30 A CA 1.736 53.887 52.037 0.191 0.000 0.624 30 A CB -0.918 18.247 19.000 0.275 0.000 0.822 30 A HN 0.403 nan 8.150 nan 0.000 0.444 31 A N -0.915 121.974 122.820 0.117 0.000 1.933 31 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 31 A C 2.209 179.802 177.584 0.016 0.000 1.175 31 A CA 1.775 53.855 52.037 0.073 0.000 0.628 31 A CB -0.578 18.453 19.000 0.051 0.000 0.814 31 A HN 0.686 nan 8.150 nan 0.000 0.444 32 Q N -1.184 118.590 119.800 -0.044 0.000 2.030 32 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 32 Q C 1.920 177.778 176.000 -0.237 0.000 0.986 32 Q CA 2.172 57.857 55.803 -0.196 0.000 0.843 32 Q CB -0.266 28.273 28.738 -0.331 0.000 0.904 32 Q HN 0.822 nan 8.270 nan 0.000 0.420 33 W N 1.185 122.453 121.300 -0.053 0.000 2.425 33 W HA -0.066 4.594 4.660 -0.000 0.000 0.277 33 W C 2.246 178.743 176.519 -0.037 0.000 1.231 33 W CA 0.820 58.129 57.345 -0.062 0.000 1.248 33 W CB -0.006 29.437 29.460 -0.029 0.000 1.117 33 W HN 0.392 nan 8.180 nan 0.000 0.568 34 E N 0.646 120.953 120.200 0.179 0.000 2.031 34 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 34 E C 2.287 178.910 176.600 0.037 0.000 0.994 34 E CA 2.095 58.559 56.400 0.105 0.000 0.800 34 E CB -0.285 29.468 29.700 0.089 0.000 0.752 34 E HN 0.237 nan 8.360 nan 0.000 0.447 35 S N -0.143 115.553 115.700 -0.006 0.000 2.399 35 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 35 S C 2.111 176.670 174.600 -0.067 0.000 1.022 35 S CA 1.158 59.335 58.200 -0.039 0.000 0.983 35 S CB -0.414 62.751 63.200 -0.057 0.000 0.803 35 S HN 0.136 nan 8.310 nan 0.000 0.480 36 V N 2.159 122.001 119.914 -0.120 0.000 2.244 36 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 36 V C 2.596 178.677 176.094 -0.023 0.000 1.042 36 V CA 1.852 64.048 62.300 -0.173 0.000 1.006 36 V CB -0.888 30.692 31.823 -0.406 0.000 0.641 36 V HN 0.436 nan 8.190 nan 0.000 0.446 37 L N -0.355 120.900 121.223 0.054 0.000 1.997 37 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 37 L C 2.576 179.460 176.870 0.022 0.000 1.074 37 L CA 2.020 56.898 54.840 0.063 0.000 0.763 37 L CB -0.617 41.488 42.059 0.077 0.000 0.890 37 L HN 0.279 nan 8.230 nan 0.000 0.434 38 K N -0.477 119.928 120.400 0.007 0.000 2.280 38 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 38 K C 1.863 178.464 176.600 0.001 0.000 1.047 38 K CA 1.483 57.768 56.287 -0.003 0.000 0.942 38 K CB -0.091 32.405 32.500 -0.006 0.000 0.739 38 K HN 0.399 nan 8.250 nan 0.000 0.457 39 S N -0.840 114.862 115.700 0.003 0.000 2.577 39 S HA 0.169 4.639 4.470 -0.000 0.000 0.219 39 S C 1.123 175.738 174.600 0.025 0.000 0.962 39 S CA 0.048 58.255 58.200 0.011 0.000 0.921 39 S CB 0.545 63.750 63.200 0.008 0.000 0.789 39 S HN 0.350 nan 8.310 nan 0.000 0.497 40 G N 1.815 110.633 108.800 0.029 0.000 2.249 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 40 G C 0.323 175.262 174.900 0.066 0.000 1.036 40 G CA 0.301 45.426 45.100 0.042 0.000 0.824 40 G HN 0.533 nan 8.290 nan 0.000 0.504 41 Q N -0.693 119.159 119.800 0.086 0.000 2.237 41 Q HA 0.368 4.708 4.340 -0.000 0.000 0.252 41 Q C 2.232 178.385 176.000 0.255 0.000 0.877 41 Q CA -0.391 55.509 55.803 0.162 0.000 1.011 41 Q CB 0.139 29.000 28.738 0.206 0.000 1.118 41 Q HN 0.706 nan 8.270 nan 0.000 0.458 42 I N -0.056 120.622 120.570 0.180 0.000 2.353 42 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 42 I C 2.469 178.715 176.117 0.214 0.000 1.119 42 I CA 1.069 62.504 61.300 0.224 0.000 1.417 42 I CB 0.095 38.195 38.000 0.168 0.000 1.078 42 I HN 0.339 nan 8.210 nan 0.000 0.421 43 Q N 1.656 121.540 119.800 0.140 0.000 2.030 43 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 43 Q C -0.744 175.320 176.000 0.106 0.000 0.986 43 Q CA 2.108 57.970 55.803 0.099 0.000 0.843 43 Q CB -0.711 28.065 28.738 0.063 0.000 0.904 43 Q HN 0.295 nan 8.270 nan 0.000 0.420 44 P HA -0.110 nan 4.420 nan 0.000 0.234 44 P C -0.236 177.015 177.300 -0.081 0.000 1.167 44 P CA 1.255 64.357 63.100 0.002 0.000 0.763 44 P CB -0.057 31.614 31.700 -0.049 0.000 0.835 45 H N -1.397 117.727 119.070 0.090 0.000 2.529 45 H HA 0.237 4.793 4.556 -0.000 0.000 0.277 45 H C 1.922 177.369 175.328 0.198 0.000 1.004 45 H CA -0.055 56.063 56.048 0.118 0.000 1.167 45 H CB -0.474 29.353 29.762 0.107 0.000 1.445 45 H HN 0.008 nan 8.280 nan 0.000 0.554 46 L N 0.101 121.469 121.223 0.241 0.000 2.012 46 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 46 L C 1.668 178.696 176.870 0.263 0.000 1.073 46 L CA 1.328 56.302 54.840 0.224 0.000 0.748 46 L CB -0.095 42.061 42.059 0.161 0.000 0.891 46 L HN 0.337 nan 8.230 nan 0.000 0.431 47 D N -0.624 119.916 120.400 0.232 0.000 2.117 47 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 47 D C 2.082 178.477 176.300 0.159 0.000 0.987 47 D CA 1.146 55.256 54.000 0.183 0.000 0.829 47 D CB -0.144 40.718 40.800 0.103 0.000 0.961 47 D HN 0.385 nan 8.370 nan 0.000 0.460 48 Q N -0.128 119.771 119.800 0.165 0.000 2.084 48 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 48 Q C 2.187 178.343 176.000 0.261 0.000 0.978 48 Q CA 0.727 56.638 55.803 0.180 0.000 0.844 48 Q CB -0.098 28.742 28.738 0.171 0.000 0.898 48 Q HN 0.171 nan 8.270 nan 0.000 0.426 49 L N 1.414 122.838 121.223 0.336 0.000 2.017 49 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 49 L C 2.005 178.903 176.870 0.047 0.000 1.073 49 L CA 2.076 57.027 54.840 0.185 0.000 0.745 49 L CB -1.022 41.061 42.059 0.040 0.000 0.894 49 L HN 0.341 nan 8.230 nan 0.000 0.432 50 N N -0.577 118.202 118.700 0.132 0.000 2.104 50 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 50 N C 1.963 177.566 175.510 0.154 0.000 1.024 50 N CA 1.718 54.875 53.050 0.178 0.000 0.853 50 N CB -0.094 38.548 38.487 0.260 0.000 1.008 50 N HN 0.382 nan 8.380 nan 0.000 0.424 51 L N 1.327 122.615 121.223 0.108 0.000 2.056 51 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 51 L C 2.316 179.176 176.870 -0.016 0.000 1.078 51 L CA 1.184 56.047 54.840 0.038 0.000 0.749 51 L CB -0.780 41.306 42.059 0.045 0.000 0.901 51 L HN -0.053 nan 8.230 nan 0.000 0.433 52 V N -0.091 119.837 119.914 0.023 0.000 2.282 52 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 52 V C 2.583 178.614 176.094 -0.104 0.000 1.057 52 V CA 2.287 64.580 62.300 -0.011 0.000 1.032 52 V CB -0.676 31.178 31.823 0.052 0.000 0.645 52 V HN 0.451 nan 8.190 nan 0.000 0.447 53 L N -0.617 120.524 121.223 -0.136 0.000 2.376 53 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 53 L C 2.664 179.442 176.870 -0.153 0.000 1.133 53 L CA 1.016 55.751 54.840 -0.174 0.000 0.816 53 L CB -0.504 41.434 42.059 -0.202 0.000 0.933 53 L HN 0.289 nan 8.230 nan 0.000 0.449 54 R N 0.266 120.606 120.500 -0.267 0.000 2.081 54 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 54 R C 1.042 177.149 176.300 -0.322 0.000 1.131 54 R CA 1.807 57.535 56.100 -0.620 0.000 0.960 54 R CB 0.088 29.939 30.300 -0.749 0.000 0.856 54 R HN 0.326 nan 8.270 nan 0.000 0.436 55 D N -0.612 119.661 120.400 -0.212 0.000 2.407 55 D HA 0.106 4.745 4.640 -0.000 0.000 0.208 55 D C -0.387 175.836 176.300 -0.130 0.000 1.083 55 D CA 0.286 54.197 54.000 -0.149 0.000 0.844 55 D CB 0.363 41.095 40.800 -0.113 0.000 0.967 55 D HN 0.152 nan 8.370 nan 0.000 0.506 56 N N 0.038 118.650 118.700 -0.147 0.000 2.346 56 N HA 0.135 4.874 4.740 -0.000 0.000 0.289 56 N C 0.539 175.918 175.510 -0.219 0.000 1.027 56 N CA -0.108 52.851 53.050 -0.151 0.000 0.864 56 N CB 2.416 40.832 38.487 -0.119 0.000 1.370 56 N HN -0.267 nan 8.380 nan 0.000 0.481 57 T N 1.079 115.459 114.554 -0.290 0.000 2.746 57 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 57 T C 0.300 174.558 174.700 -0.736 0.000 1.039 57 T CA 1.550 63.320 62.100 -0.550 0.000 1.142 57 T CB -0.049 68.404 68.868 -0.692 0.000 0.866 57 T HN 0.407 nan 8.240 nan 0.000 0.444 58 F N -1.439 118.449 119.950 -0.104 0.000 2.631 58 F HA 0.494 5.021 4.527 -0.000 0.000 0.328 58 F C 1.138 176.838 175.800 -0.168 0.000 1.067 58 F CA -1.218 56.734 58.000 -0.079 0.000 0.969 58 F CB 1.306 40.285 39.000 -0.034 0.000 1.332 58 F HN -0.222 nan 8.300 nan 0.000 0.490 59 I N 0.636 121.192 120.570 -0.023 0.000 2.226 59 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 59 I C 1.170 177.220 176.117 -0.111 0.000 1.100 59 I CA 1.175 62.328 61.300 -0.245 0.000 1.374 59 I CB -0.277 37.420 38.000 -0.505 0.000 1.057 59 I HN 0.300 nan 8.210 nan 0.000 0.413 60 V N 0.407 120.296 119.914 -0.042 0.000 3.249 60 V HA 0.144 4.264 4.120 -0.000 0.000 0.338 60 V C 0.720 176.767 176.094 -0.078 0.000 1.363 60 V CA 0.060 62.306 62.300 -0.090 0.000 1.205 60 V CB -0.605 31.112 31.823 -0.176 0.000 1.164 60 V HN 0.489 nan 8.190 nan 0.000 0.458 61 S N 0.901 116.592 115.700 -0.015 0.000 3.682 61 S HA -0.163 4.307 4.470 -0.000 0.000 0.354 61 S C 0.679 175.303 174.600 0.041 0.000 1.034 61 S CA 0.997 59.193 58.200 -0.008 0.000 1.084 61 S CB -1.667 61.508 63.200 -0.042 0.000 0.903 61 S HN 0.962 nan 8.310 nan 0.000 0.470 62 T N -1.519 113.112 114.554 0.129 0.000 2.923 62 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 62 T C 1.221 176.017 174.700 0.160 0.000 0.995 62 T CA -1.093 61.105 62.100 0.163 0.000 0.985 62 T CB 0.977 69.978 68.868 0.223 0.000 1.114 62 T HN 0.107 nan 8.240 nan 0.000 0.548 63 L N -0.813 120.414 121.223 0.005 0.000 2.446 63 L HA 0.278 4.618 4.340 -0.000 0.000 0.219 63 L C -0.372 176.169 176.870 -0.549 0.000 1.116 63 L CA 0.411 55.064 54.840 -0.311 0.000 0.844 63 L CB -0.164 41.554 42.059 -0.567 0.000 0.970 63 L HN 0.611 nan 8.230 nan 0.000 0.457 64 Y N -1.644 118.748 120.300 0.154 0.000 2.562 64 Y HA 0.401 4.951 4.550 -0.000 0.000 0.345 64 Y C -2.365 173.174 175.900 -0.602 0.000 1.045 64 Y CA -2.853 55.151 58.100 -0.160 0.000 1.028 64 Y CB 1.041 39.528 38.460 0.046 0.000 1.297 64 Y HN -0.257 nan 8.280 nan 0.000 0.463 65 P HA 0.067 nan 4.420 nan 0.000 0.267 65 P C -0.302 176.881 177.300 -0.195 0.000 1.200 65 P CA 0.091 62.737 63.100 -0.756 0.000 0.772 65 P CB 0.891 32.255 31.700 -0.560 0.000 0.855 66 T N -2.744 111.702 114.554 -0.180 0.000 2.905 66 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 66 T C 1.391 175.838 174.700 -0.421 0.000 1.031 66 T CA -0.214 61.851 62.100 -0.059 0.000 1.002 66 T CB 0.528 69.470 68.868 0.123 0.000 1.200 66 T HN 0.321 nan 8.240 nan 0.000 0.560 67 S N -0.350 115.157 115.700 -0.322 0.000 2.442 67 S HA -0.111 4.358 4.470 -0.000 0.000 0.236 67 S C 1.823 176.118 174.600 -0.510 0.000 1.007 67 S CA 1.313 59.159 58.200 -0.590 0.000 0.965 67 S CB -1.406 61.659 63.200 -0.225 0.000 0.773 67 S HN 0.767 nan 8.310 nan 0.000 0.504 68 T N 2.685 117.168 114.554 -0.117 0.000 2.708 68 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 68 T C 1.469 176.135 174.700 -0.056 0.000 1.037 68 T CA 1.604 63.713 62.100 0.015 0.000 1.146 68 T CB -0.589 68.328 68.868 0.082 0.000 0.865 68 T HN 0.490 nan 8.240 nan 0.000 0.435 69 D N 0.781 121.131 120.400 -0.082 0.000 2.104 69 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 69 D C 2.286 178.619 176.300 0.056 0.000 0.994 69 D CA 1.020 55.081 54.000 0.102 0.000 0.830 69 D CB -0.213 40.641 40.800 0.090 0.000 0.959 69 D HN 0.224 nan 8.370 nan 0.000 0.452 70 V N 0.941 120.681 119.914 -0.291 0.000 2.295 70 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 70 V C 2.056 178.136 176.094 -0.022 0.000 1.049 70 V CA 1.719 63.855 62.300 -0.275 0.000 1.024 70 V CB -0.796 30.650 31.823 -0.628 0.000 0.648 70 V HN 0.275 nan 8.190 nan 0.000 0.447 71 H N -0.847 118.229 119.070 0.010 0.000 2.357 71 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 71 H C 2.273 177.651 175.328 0.084 0.000 1.082 71 H CA 1.328 57.403 56.048 0.045 0.000 1.342 71 H CB -0.026 29.758 29.762 0.037 0.000 1.389 71 H HN 0.244 nan 8.280 nan 0.000 0.511 72 V N 0.708 120.760 119.914 0.229 0.000 2.358 72 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 72 V C 2.071 178.353 176.094 0.313 0.000 1.047 72 V CA 1.595 64.009 62.300 0.189 0.000 1.035 72 V CB -0.583 31.228 31.823 -0.021 0.000 0.658 72 V HN 0.336 nan 8.190 nan 0.000 0.452 73 F N 1.546 121.653 119.950 0.261 0.000 2.126 73 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 73 F C 2.428 178.242 175.800 0.023 0.000 1.096 73 F CA 2.296 60.356 58.000 0.099 0.000 1.255 73 F CB -0.332 38.528 39.000 -0.233 0.000 0.997 73 F HN 0.250 nan 8.300 nan 0.000 0.479 74 E N -0.381 119.766 120.200 -0.088 0.000 2.160 74 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 74 E C 1.991 178.492 176.600 -0.164 0.000 0.991 74 E CA 1.705 58.000 56.400 -0.175 0.000 0.810 74 E CB -0.106 29.604 29.700 0.017 0.000 0.742 74 E HN 0.355 nan 8.360 nan 0.000 0.466 75 V N 0.252 120.128 119.914 -0.062 0.000 2.500 75 V HA -0.015 4.105 4.120 -0.000 0.000 0.243 75 V C 2.259 178.322 176.094 -0.052 0.000 1.039 75 V CA 1.305 63.586 62.300 -0.032 0.000 1.053 75 V CB -0.272 31.571 31.823 0.033 0.000 0.695 75 V HN 0.400 nan 8.190 nan 0.000 0.463 76 A N 0.258 123.066 122.820 -0.019 0.000 1.930 76 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 76 A C 2.133 179.670 177.584 -0.077 0.000 1.175 76 A CA 1.939 53.986 52.037 0.016 0.000 0.627 76 A CB -0.530 18.588 19.000 0.196 0.000 0.815 76 A HN 0.437 nan 8.150 nan 0.000 0.443 77 L N 0.918 121.980 121.223 -0.268 0.000 1.970 77 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 77 L C -0.633 176.134 176.870 -0.171 0.000 1.071 77 L CA 2.830 57.487 54.840 -0.306 0.000 0.751 77 L CB -1.330 40.313 42.059 -0.694 0.000 0.889 77 L HN 0.209 nan 8.230 nan 0.000 0.432 78 P HA -0.187 nan 4.420 nan 0.000 0.216 78 P C 2.075 179.335 177.300 -0.066 0.000 1.150 78 P CA 1.336 64.377 63.100 -0.098 0.000 0.837 78 P CB -0.215 31.431 31.700 -0.089 0.000 0.786 79 L N -0.562 120.621 121.223 -0.066 0.000 2.027 79 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 79 L C 2.274 179.099 176.870 -0.076 0.000 1.074 79 L CA 1.753 56.561 54.840 -0.054 0.000 0.745 79 L CB -1.549 40.486 42.059 -0.040 0.000 0.898 79 L HN -0.218 nan 8.230 nan 0.000 0.433 80 I N -0.145 120.367 120.570 -0.096 0.000 2.286 80 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 80 I C 2.508 178.600 176.117 -0.042 0.000 1.115 80 I CA 1.255 62.486 61.300 -0.116 0.000 1.392 80 I CB -0.724 37.220 38.000 -0.094 0.000 1.065 80 I HN 0.276 nan 8.210 nan 0.000 0.418 81 K N -0.080 120.302 120.400 -0.030 0.000 2.057 81 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 81 K C 1.902 178.504 176.600 0.004 0.000 1.049 81 K CA 1.644 57.929 56.287 -0.003 0.000 0.931 81 K CB -0.288 32.201 32.500 -0.017 0.000 0.714 81 K HN 0.253 nan 8.250 nan 0.000 0.440 82 D N 1.142 121.536 120.400 -0.011 0.000 2.106 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 82 D C 1.904 178.209 176.300 0.009 0.000 0.997 82 D CA 1.255 55.253 54.000 -0.003 0.000 0.834 82 D CB -0.136 40.657 40.800 -0.012 0.000 0.956 82 D HN 0.089 nan 8.370 nan 0.000 0.448 83 L N -0.364 120.861 121.223 0.003 0.000 2.017 83 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 83 L C 2.756 179.663 176.870 0.061 0.000 1.073 83 L CA 0.730 55.588 54.840 0.031 0.000 0.745 83 L CB -0.513 41.553 42.059 0.012 0.000 0.894 83 L HN 0.007 nan 8.230 nan 0.000 0.432 84 V N 0.172 120.131 119.914 0.076 0.000 2.287 84 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 84 V C 2.773 178.899 176.094 0.053 0.000 1.053 84 V CA 1.899 64.256 62.300 0.095 0.000 1.027 84 V CB -0.883 31.035 31.823 0.158 0.000 0.646 84 V HN 0.502 nan 8.190 nan 0.000 0.447 85 A N -0.941 121.904 122.820 0.042 0.000 1.940 85 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 85 A C 2.356 179.952 177.584 0.020 0.000 1.176 85 A CA 2.256 54.309 52.037 0.027 0.000 0.631 85 A CB -0.575 18.438 19.000 0.020 0.000 0.814 85 A HN 0.495 nan 8.150 nan 0.000 0.446 86 S N -0.421 115.293 115.700 0.023 0.000 2.603 86 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 86 S C 0.927 175.539 174.600 0.020 0.000 0.967 86 S CA 0.377 58.589 58.200 0.020 0.000 0.920 86 S CB -0.308 62.906 63.200 0.023 0.000 0.773 86 S HN 0.519 nan 8.310 nan 0.000 0.529 87 S N 0.912 116.624 115.700 0.020 0.000 2.528 87 S HA 0.252 4.722 4.470 -0.000 0.000 0.277 87 S C 0.824 175.423 174.600 -0.002 0.000 1.297 87 S CA -0.445 57.765 58.200 0.015 0.000 1.052 87 S CB 0.741 63.947 63.200 0.010 0.000 0.917 87 S HN 0.152 nan 8.310 nan 0.000 0.492 88 K N 2.380 122.780 120.400 -0.001 0.000 2.432 88 K HA 0.156 4.476 4.320 -0.000 0.000 0.196 88 K C -0.303 176.283 176.600 -0.023 0.000 1.038 88 K CA 0.568 56.849 56.287 -0.009 0.000 0.986 88 K CB 0.194 32.691 32.500 -0.004 0.000 0.782 88 K HN 0.661 nan 8.250 nan 0.000 0.485 89 D N -1.139 119.240 120.400 -0.034 0.000 2.333 89 D HA -0.009 4.631 4.640 -0.000 0.000 0.225 89 D C 0.319 176.558 176.300 -0.101 0.000 1.345 89 D CA -0.244 53.720 54.000 -0.061 0.000 0.971 89 D CB 1.002 41.773 40.800 -0.049 0.000 1.451 89 D HN -0.184 nan 8.370 nan 0.000 0.561 90 V N 4.936 124.753 119.914 -0.161 0.000 2.324 90 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 90 V C 2.149 177.968 176.094 -0.459 0.000 1.060 90 V CA 2.344 64.455 62.300 -0.315 0.000 1.042 90 V CB -0.257 31.320 31.823 -0.410 0.000 0.650 90 V HN 0.650 nan 8.190 nan 0.000 0.450 91 K N 0.135 120.331 120.400 -0.340 0.000 2.063 91 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 91 K C 2.327 178.871 176.600 -0.094 0.000 1.048 91 K CA 2.068 58.212 56.287 -0.238 0.000 0.928 91 K CB -0.346 32.087 32.500 -0.113 0.000 0.713 91 K HN 0.748 nan 8.250 nan 0.000 0.442 92 S N -0.553 115.102 115.700 -0.074 0.000 2.428 92 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 92 S C 1.901 176.492 174.600 -0.014 0.000 1.014 92 S CA 1.509 59.687 58.200 -0.037 0.000 0.957 92 S CB -0.404 62.774 63.200 -0.037 0.000 0.784 92 S HN 0.259 nan 8.310 nan 0.000 0.499 93 T N 1.461 116.022 114.554 0.011 0.000 2.708 93 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 93 T C 1.458 176.324 174.700 0.277 0.000 1.037 93 T CA 1.459 63.644 62.100 0.142 0.000 1.146 93 T CB -0.538 68.429 68.868 0.166 0.000 0.865 93 T HN 0.404 nan 8.240 nan 0.000 0.435 94 Y N 2.002 122.346 120.300 0.073 0.000 2.128 94 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 94 Y C 3.032 178.934 175.900 0.003 0.000 1.154 94 Y CA 0.663 58.800 58.100 0.061 0.000 1.149 94 Y CB -1.599 36.882 38.460 0.035 0.000 0.976 94 Y HN 0.213 nan 8.280 nan 0.000 0.505 95 T N -0.913 113.722 114.554 0.135 0.000 2.867 95 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 95 T C 1.816 176.465 174.700 -0.086 0.000 1.057 95 T CA 1.813 63.920 62.100 0.013 0.000 1.136 95 T CB -0.340 68.528 68.868 0.000 0.000 0.874 95 T HN 0.344 nan 8.240 nan 0.000 0.466 96 T N 0.310 114.770 114.554 -0.156 0.000 3.023 96 T HA 0.039 4.389 4.350 -0.000 0.000 0.266 96 T C 0.450 174.805 174.700 -0.574 0.000 1.093 96 T CA 0.728 62.582 62.100 -0.409 0.000 1.129 96 T CB -0.155 68.377 68.868 -0.561 0.000 0.899 96 T HN 0.534 nan 8.240 nan 0.000 0.491 97 Y N -0.005 120.301 120.300 0.010 0.000 2.672 97 Y HA 0.445 4.994 4.550 -0.000 0.000 0.272 97 Y C 1.634 177.488 175.900 -0.078 0.000 1.055 97 Y CA -0.909 57.192 58.100 0.002 0.000 1.151 97 Y CB 0.188 38.684 38.460 0.059 0.000 1.190 97 Y HN -0.100 nan 8.280 nan 0.000 0.574 98 R N -0.102 120.300 120.500 -0.164 0.000 2.103 98 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 98 R C 1.531 177.665 176.300 -0.277 0.000 1.142 98 R CA 1.947 57.863 56.100 -0.308 0.000 0.960 98 R CB -0.044 29.927 30.300 -0.548 0.000 0.858 98 R HN 0.476 nan 8.270 nan 0.000 0.439 99 H N -0.619 118.505 119.070 0.090 0.000 2.415 99 H HA 0.011 4.567 4.556 -0.000 0.000 0.297 99 H C 2.205 177.603 175.328 0.117 0.000 1.048 99 H CA 1.143 57.230 56.048 0.066 0.000 1.365 99 H CB -0.112 29.660 29.762 0.018 0.000 1.421 99 H HN 0.239 nan 8.280 nan 0.000 0.533 100 I N 0.908 121.608 120.570 0.216 0.000 2.226 100 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 100 I C 2.379 178.704 176.117 0.346 0.000 1.100 100 I CA 1.004 62.477 61.300 0.289 0.000 1.374 100 I CB -0.284 37.862 38.000 0.244 0.000 1.057 100 I HN 0.103 nan 8.210 nan 0.000 0.413 101 L N 0.312 121.653 121.223 0.195 0.000 2.046 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 101 L C 2.815 179.755 176.870 0.116 0.000 1.077 101 L CA 1.303 56.209 54.840 0.111 0.000 0.747 101 L CB -0.635 41.416 42.059 -0.014 0.000 0.896 101 L HN 0.267 nan 8.230 nan 0.000 0.432 102 R N -0.220 120.360 120.500 0.134 0.000 2.083 102 R HA -0.262 4.078 4.340 -0.000 0.000 0.237 102 R C 2.302 178.728 176.300 0.209 0.000 1.137 102 R CA 2.305 58.486 56.100 0.135 0.000 0.951 102 R CB -0.572 29.806 30.300 0.130 0.000 0.851 102 R HN 0.459 nan 8.270 nan 0.000 0.434 103 W N 1.085 122.407 121.300 0.037 0.000 2.388 103 W HA -0.054 4.606 4.660 -0.000 0.000 0.294 103 W C 1.658 178.230 176.519 0.088 0.000 1.212 103 W CA 1.032 58.402 57.345 0.043 0.000 1.271 103 W CB -0.146 29.319 29.460 0.010 0.000 1.126 103 W HN 0.036 nan 8.180 nan 0.000 0.535 104 I N 0.809 121.445 120.570 0.110 0.000 2.226 104 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 104 I C 2.238 178.311 176.117 -0.073 0.000 1.100 104 I CA 2.054 63.330 61.300 -0.040 0.000 1.374 104 I CB -0.668 37.441 38.000 0.182 0.000 1.057 104 I HN -0.001 nan 8.210 nan 0.000 0.413 105 D N 0.269 120.670 120.400 0.001 0.000 2.117 105 D HA -0.270 4.370 4.640 -0.000 0.000 0.197 105 D C 2.094 178.364 176.300 -0.050 0.000 0.987 105 D CA 1.473 55.465 54.000 -0.014 0.000 0.829 105 D CB -0.190 40.617 40.800 0.011 0.000 0.961 105 D HN 0.378 nan 8.370 nan 0.000 0.460 106 Y N 0.145 120.363 120.300 -0.137 0.000 2.089 106 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 106 Y C 2.306 178.032 175.900 -0.290 0.000 1.139 106 Y CA 1.817 59.833 58.100 -0.140 0.000 1.123 106 Y CB -0.149 38.283 38.460 -0.047 0.000 0.980 106 Y HN -0.078 nan 8.280 nan 0.000 0.493 107 M N 0.552 119.943 119.600 -0.349 0.000 2.175 107 M HA -0.222 4.258 4.480 -0.000 0.000 0.264 107 M C 2.222 178.068 176.300 -0.757 0.000 1.063 107 M CA 1.967 56.796 55.300 -0.786 0.000 1.119 107 M CB -1.387 30.151 32.600 -1.771 0.000 1.377 107 M HN 0.589 nan 8.290 nan 0.000 0.415 108 Q N -0.263 119.233 119.800 -0.508 0.000 2.230 108 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 108 Q C 1.299 177.219 176.000 -0.133 0.000 0.963 108 Q CA 1.630 57.352 55.803 -0.134 0.000 0.866 108 Q CB -0.406 28.393 28.738 0.102 0.000 0.931 108 Q HN 0.453 nan 8.270 nan 0.000 0.452 109 N N 0.849 119.435 118.700 -0.191 0.000 2.171 109 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 109 N C 1.592 176.973 175.510 -0.217 0.000 1.021 109 N CA 1.016 53.957 53.050 -0.182 0.000 0.854 109 N CB -0.119 38.247 38.487 -0.201 0.000 0.994 109 N HN 0.189 nan 8.380 nan 0.000 0.426 110 L N 0.683 121.716 121.223 -0.316 0.000 2.017 110 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 110 L C 1.301 178.076 176.870 -0.159 0.000 1.073 110 L CA 1.638 56.314 54.840 -0.273 0.000 0.745 110 L CB -0.384 41.494 42.059 -0.302 0.000 0.894 110 L HN 0.188 nan 8.230 nan 0.000 0.432 111 L N -0.325 120.803 121.223 -0.158 0.000 2.599 111 L HA 0.048 4.388 4.340 -0.000 0.000 0.230 111 L C 0.459 177.305 176.870 -0.040 0.000 1.141 111 L CA 0.160 54.956 54.840 -0.074 0.000 0.877 111 L CB -0.598 41.427 42.059 -0.057 0.000 1.009 111 L HN 0.365 nan 8.230 nan 0.000 0.447 112 E N -0.328 119.836 120.200 -0.061 0.000 2.297 112 E HA -0.183 4.167 4.350 -0.000 0.000 0.228 112 E C -0.120 176.474 176.600 -0.009 0.000 1.213 112 E CA -0.128 56.249 56.400 -0.038 0.000 0.712 112 E CB -1.491 28.189 29.700 -0.035 0.000 1.202 112 E HN 0.164 nan 8.360 nan 0.000 0.376 113 V N 1.442 121.361 119.914 0.008 0.000 2.673 113 V HA -0.054 4.066 4.120 -0.000 0.000 0.303 113 V C 1.135 177.237 176.094 0.014 0.000 1.046 113 V CA 0.430 62.751 62.300 0.035 0.000 1.126 113 V CB 1.543 33.415 31.823 0.082 0.000 0.934 113 V HN 0.310 nan 8.190 nan 0.000 0.487 114 S N 3.499 119.205 115.700 0.011 0.000 2.599 114 S HA -0.091 4.379 4.470 -0.000 0.000 0.303 114 S C 1.559 176.161 174.600 0.003 0.000 1.267 114 S CA 0.513 58.716 58.200 0.004 0.000 1.055 114 S CB 0.543 63.745 63.200 0.002 0.000 0.790 114 S HN 0.989 nan 8.310 nan 0.000 0.500 115 S N 2.350 118.050 115.700 -0.000 0.000 2.370 115 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 115 S C 2.159 176.761 174.600 0.003 0.000 1.033 115 S CA 1.931 60.132 58.200 0.000 0.000 1.011 115 S CB -0.583 62.616 63.200 -0.001 0.000 0.852 115 S HN 0.947 nan 8.310 nan 0.000 0.457 116 T N -0.774 113.781 114.554 0.002 0.000 2.904 116 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 116 T C 1.299 176.000 174.700 0.001 0.000 1.059 116 T CA 1.228 63.330 62.100 0.002 0.000 1.137 116 T CB -0.447 68.421 68.868 0.001 0.000 0.879 116 T HN 0.240 nan 8.240 nan 0.000 0.467 117 D N 1.056 121.456 120.400 -0.000 0.000 2.323 117 D HA 0.142 4.782 4.640 -0.000 0.000 0.209 117 D C 0.759 177.057 176.300 -0.003 0.000 0.973 117 D CA 0.447 54.444 54.000 -0.006 0.000 0.874 117 D CB -0.019 40.776 40.800 -0.008 0.000 0.930 117 D HN 0.464 nan 8.370 nan 0.000 0.521 118 K N 0.653 121.057 120.400 0.007 0.000 2.355 118 K HA 0.089 4.409 4.320 -0.000 0.000 0.270 118 K C -0.029 176.579 176.600 0.013 0.000 1.003 118 K CA -0.605 55.692 56.287 0.016 0.000 0.957 118 K CB 0.950 33.458 32.500 0.013 0.000 0.939 118 K HN -0.054 nan 8.250 nan 0.000 0.482 119 L N 2.693 123.927 121.223 0.018 0.000 2.360 119 L HA 0.090 4.430 4.340 -0.000 0.000 0.276 119 L C -0.003 176.875 176.870 0.012 0.000 1.121 119 L CA 0.643 55.494 54.840 0.018 0.000 0.845 119 L CB 0.200 42.270 42.059 0.018 0.000 1.143 119 L HN 0.723 nan 8.230 nan 0.000 0.452 120 E N 4.551 124.765 120.200 0.023 0.000 2.406 120 E HA 0.352 4.702 4.350 -0.000 0.000 0.258 120 E C 1.065 177.655 176.600 -0.017 0.000 1.043 120 E CA 0.575 56.987 56.400 0.021 0.000 0.929 120 E CB -0.182 29.549 29.700 0.052 0.000 0.969 120 E HN 0.980 nan 8.360 nan 0.000 0.462 121 I N 1.430 121.972 120.570 -0.046 0.000 2.163 121 I HA 0.175 4.345 4.170 -0.000 0.000 0.240 121 I C 1.886 177.901 176.117 -0.170 0.000 1.081 121 I CA 3.012 64.242 61.300 -0.117 0.000 1.353 121 I CB -2.162 35.795 38.000 -0.071 0.000 1.054 121 I HN 1.929 nan 8.210 nan 0.000 0.407 122 N N 0.000 118.672 118.700 -0.046 0.000 1.763 122 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 122 N CA 0.000 53.069 53.050 0.032 0.000 0.885 122 N CB 0.000 38.600 38.487 0.188 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667