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 3lf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MINEIKKDAQ ERMDKSVEAL KNNLSKVRTG GGGTEERRKD LVKIVRGEAE DATA SEQUENCE GGRVAVRNIA RDAANDLAAL GKDKEVNWFD ISQALWEIQK LTDVAVKKID DATA SEQUENCE EVLAAKEKEL MEVLEHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 2.760 123.323 120.570 -0.011 0.000 2.151 2 I HA -0.280 3.964 4.170 0.123 0.000 0.243 2 I C 2.795 178.912 176.117 0.001 0.000 1.080 2 I CA 2.502 63.797 61.300 -0.007 0.000 1.339 2 I CB -0.816 37.174 38.000 -0.016 0.000 1.039 2 I HN 0.825 nan 8.210 nan 0.000 0.409 3 N N 0.776 119.476 118.700 -0.000 0.000 2.166 3 N HA -0.215 4.599 4.740 0.123 0.000 0.186 3 N C 2.019 177.532 175.510 0.005 0.000 1.019 3 N CA 1.880 54.933 53.050 0.005 0.000 0.856 3 N CB -1.088 37.401 38.487 0.003 0.000 0.993 3 N HN 0.597 nan 8.380 nan 0.000 0.426 4 E N 0.569 120.771 120.200 0.003 0.000 2.072 4 E HA 0.006 4.430 4.350 0.123 0.000 0.191 4 E C 2.002 178.604 176.600 0.004 0.000 0.985 4 E CA 1.148 57.550 56.400 0.003 0.000 0.801 4 E CB -0.621 29.079 29.700 0.001 0.000 0.750 4 E HN 0.797 nan 8.360 nan 0.000 0.452 5 I N 0.316 120.888 120.570 0.004 0.000 2.226 5 I HA -0.273 3.970 4.170 0.123 0.000 0.245 5 I C 2.697 178.819 176.117 0.008 0.000 1.100 5 I CA 1.782 63.085 61.300 0.006 0.000 1.374 5 I CB -0.094 37.910 38.000 0.006 0.000 1.057 5 I HN 0.197 nan 8.210 nan 0.000 0.413 6 K N 0.603 121.010 120.400 0.012 0.000 2.097 6 K HA -0.216 4.177 4.320 0.123 0.000 0.205 6 K C 2.157 178.764 176.600 0.012 0.000 1.050 6 K CA 1.195 57.491 56.287 0.016 0.000 0.938 6 K CB -0.151 32.363 32.500 0.024 0.000 0.718 6 K HN 0.231 nan 8.250 nan 0.000 0.442 7 K N 1.657 122.063 120.400 0.010 0.000 2.026 7 K HA -0.223 4.170 4.320 0.123 0.000 0.208 7 K C 1.804 178.407 176.600 0.005 0.000 1.048 7 K CA 2.161 58.453 56.287 0.007 0.000 0.929 7 K CB -0.149 32.355 32.500 0.006 0.000 0.713 7 K HN 0.030 nan 8.250 nan 0.000 0.439 8 D N -0.224 120.178 120.400 0.004 0.000 2.149 8 D HA -0.160 4.554 4.640 0.123 0.000 0.198 8 D C 1.692 177.992 176.300 0.001 0.000 0.990 8 D CA 1.511 55.513 54.000 0.002 0.000 0.839 8 D CB -0.030 40.771 40.800 0.002 0.000 0.948 8 D HN 0.370 nan 8.370 nan 0.000 0.460 9 A N 0.347 123.168 122.820 0.002 0.000 1.877 9 A HA -0.231 4.163 4.320 0.123 0.000 0.216 9 A C 2.197 179.780 177.584 -0.002 0.000 1.186 9 A CA 1.730 53.767 52.037 -0.001 0.000 0.620 9 A CB -0.949 18.051 19.000 0.000 0.000 0.822 9 A HN 0.393 nan 8.150 nan 0.000 0.443 10 Q N 0.167 119.966 119.800 -0.000 0.000 2.045 10 Q HA -0.271 4.143 4.340 0.123 0.000 0.206 10 Q C 1.834 177.833 176.000 -0.001 0.000 0.991 10 Q CA 2.391 58.194 55.803 -0.001 0.000 0.851 10 Q CB -0.340 28.399 28.738 0.003 0.000 0.911 10 Q HN 0.783 nan 8.270 nan 0.000 0.418 11 E N -0.168 120.032 120.200 0.000 0.000 2.077 11 E HA -0.163 4.261 4.350 0.123 0.000 0.193 11 E C 2.320 178.919 176.600 -0.001 0.000 0.989 11 E CA 0.996 57.396 56.400 -0.000 0.000 0.800 11 E CB -0.015 29.686 29.700 0.001 0.000 0.746 11 E HN 0.345 nan 8.360 nan 0.000 0.452 12 R N 0.017 120.516 120.500 -0.002 0.000 2.092 12 R HA -0.043 4.371 4.340 0.123 0.000 0.231 12 R C 2.376 178.673 176.300 -0.004 0.000 1.119 12 R CA 1.212 57.311 56.100 -0.003 0.000 0.970 12 R CB -0.141 30.157 30.300 -0.003 0.000 0.864 12 R HN 0.209 nan 8.270 nan 0.000 0.440 13 M N 0.372 119.968 119.600 -0.006 0.000 2.132 13 M HA -0.141 4.412 4.480 0.123 0.000 0.263 13 M C 1.322 177.618 176.300 -0.007 0.000 1.065 13 M CA 1.412 56.707 55.300 -0.008 0.000 1.122 13 M CB -0.188 32.405 32.600 -0.011 0.000 1.365 13 M HN 0.010 nan 8.290 nan 0.000 0.411 14 D N 1.086 121.483 120.400 -0.005 0.000 2.117 14 D HA -0.133 4.580 4.640 0.123 0.000 0.197 14 D C 2.315 178.613 176.300 -0.003 0.000 0.987 14 D CA 2.027 56.025 54.000 -0.004 0.000 0.829 14 D CB -0.329 40.469 40.800 -0.002 0.000 0.961 14 D HN 0.354 nan 8.370 nan 0.000 0.460 15 K N 0.835 121.233 120.400 -0.003 0.000 2.063 15 K HA -0.124 4.269 4.320 0.123 0.000 0.208 15 K C 2.358 178.956 176.600 -0.003 0.000 1.048 15 K CA 1.780 58.066 56.287 -0.002 0.000 0.928 15 K CB -1.133 31.366 32.500 -0.002 0.000 0.713 15 K HN 0.134 nan 8.250 nan 0.000 0.442 16 S N 0.300 115.998 115.700 -0.004 0.000 2.368 16 S HA -0.095 4.448 4.470 0.123 0.000 0.225 16 S C 2.209 176.806 174.600 -0.004 0.000 1.030 16 S CA 1.287 59.484 58.200 -0.005 0.000 0.999 16 S CB -0.176 63.021 63.200 -0.006 0.000 0.844 16 S HN 0.355 nan 8.310 nan 0.000 0.459 17 V N 1.462 121.373 119.914 -0.005 0.000 2.358 17 V HA -0.135 4.058 4.120 0.123 0.000 0.246 17 V C 2.653 178.746 176.094 -0.003 0.000 1.047 17 V CA 1.980 64.277 62.300 -0.005 0.000 1.035 17 V CB -0.655 31.165 31.823 -0.005 0.000 0.658 17 V HN 0.600 nan 8.190 nan 0.000 0.452 18 E N 0.056 120.255 120.200 -0.002 0.000 2.110 18 E HA -0.199 4.225 4.350 0.123 0.000 0.193 18 E C 2.299 178.898 176.600 -0.001 0.000 0.988 18 E CA 1.371 57.771 56.400 -0.001 0.000 0.804 18 E CB -0.431 29.268 29.700 -0.001 0.000 0.745 18 E HN 0.726 nan 8.360 nan 0.000 0.458 19 A N 0.633 123.452 122.820 -0.001 0.000 1.902 19 A HA -0.033 4.361 4.320 0.123 0.000 0.217 19 A C 2.302 179.885 177.584 -0.001 0.000 1.181 19 A CA 1.705 53.741 52.037 -0.001 0.000 0.623 19 A CB -0.823 18.176 19.000 -0.002 0.000 0.818 19 A HN 0.501 nan 8.150 nan 0.000 0.443 20 L N 0.024 121.246 121.223 -0.002 0.000 2.012 20 L HA -0.197 4.217 4.340 0.123 0.000 0.210 20 L C 2.254 179.124 176.870 -0.001 0.000 1.073 20 L CA 2.405 57.243 54.840 -0.002 0.000 0.748 20 L CB -0.549 41.508 42.059 -0.003 0.000 0.891 20 L HN 0.358 nan 8.230 nan 0.000 0.431 21 K N -0.628 119.772 120.400 -0.000 0.000 2.026 21 K HA -0.163 4.231 4.320 0.123 0.000 0.208 21 K C 1.969 178.571 176.600 0.002 0.000 1.048 21 K CA 1.440 57.728 56.287 0.001 0.000 0.929 21 K CB -0.395 32.106 32.500 0.002 0.000 0.713 21 K HN 0.402 nan 8.250 nan 0.000 0.439 22 N N 1.395 120.096 118.700 0.001 0.000 2.036 22 N HA -0.172 4.642 4.740 0.123 0.000 0.195 22 N C 1.490 177.001 175.510 0.001 0.000 1.037 22 N CA 1.435 54.486 53.050 0.001 0.000 0.855 22 N CB -0.626 37.862 38.487 0.001 0.000 1.033 22 N HN 0.218 nan 8.380 nan 0.000 0.423 23 N N 1.047 119.747 118.700 -0.000 0.000 2.120 23 N HA -0.050 4.764 4.740 0.123 0.000 0.188 23 N C 1.929 177.439 175.510 -0.001 0.000 1.024 23 N CA 0.485 53.535 53.050 -0.001 0.000 0.852 23 N CB -0.528 37.958 38.487 -0.002 0.000 1.003 23 N HN 0.296 nan 8.380 nan 0.000 0.424 24 L N 0.951 122.174 121.223 -0.000 0.000 2.141 24 L HA -0.102 4.312 4.340 0.123 0.000 0.209 24 L C 2.307 179.178 176.870 0.001 0.000 1.094 24 L CA 1.153 55.993 54.840 -0.000 0.000 0.763 24 L CB -0.673 41.387 42.059 0.001 0.000 0.908 24 L HN 0.259 nan 8.230 nan 0.000 0.437 25 S N -0.246 115.455 115.700 0.003 0.000 2.442 25 S HA -0.190 4.354 4.470 0.123 0.000 0.236 25 S C 1.807 176.409 174.600 0.003 0.000 1.007 25 S CA 0.888 59.091 58.200 0.005 0.000 0.965 25 S CB -0.244 62.959 63.200 0.006 0.000 0.773 25 S HN 0.429 nan 8.310 nan 0.000 0.504 26 K N 0.575 120.976 120.400 0.001 0.000 2.296 26 K HA 0.164 4.557 4.320 0.123 0.000 0.200 26 K C -0.159 176.439 176.600 -0.004 0.000 1.048 26 K CA 0.368 56.654 56.287 -0.001 0.000 0.966 26 K CB 0.020 32.519 32.500 -0.002 0.000 0.754 26 K HN 0.252 nan 8.250 nan 0.000 0.466 27 V N 3.850 123.761 119.914 -0.005 0.000 2.372 27 V HA 0.165 4.359 4.120 0.123 0.000 0.261 27 V C -0.187 175.900 176.094 -0.011 0.000 1.055 27 V CA -0.348 61.946 62.300 -0.009 0.000 0.930 27 V CB 0.071 31.889 31.823 -0.009 0.000 1.031 27 V HN 0.329 nan 8.190 nan 0.000 0.479 28 R N 1.452 121.942 120.500 -0.017 0.000 2.692 28 R HA 0.453 4.867 4.340 0.123 0.000 0.269 28 R C 0.573 176.851 176.300 -0.037 0.000 1.030 28 R CA -0.280 55.805 56.100 -0.025 0.000 0.882 28 R CB 1.093 31.384 30.300 -0.015 0.000 1.250 28 R HN 0.408 nan 8.270 nan 0.000 0.465 29 T N -2.195 112.322 114.554 -0.061 0.000 3.023 29 T HA 0.147 4.570 4.350 0.123 0.000 0.266 29 T C 1.511 176.174 174.700 -0.061 0.000 1.093 29 T CA 0.749 62.803 62.100 -0.077 0.000 1.129 29 T CB -0.221 68.567 68.868 -0.133 0.000 0.899 29 T HN 1.254 nan 8.240 nan 0.000 0.491 30 G N 0.781 109.550 108.800 -0.051 0.000 2.148 30 G HA2 0.105 4.138 3.960 0.123 0.000 0.254 30 G HA3 0.105 4.138 3.960 0.123 0.000 0.254 30 G C 0.940 175.817 174.900 -0.038 0.000 0.981 30 G CA 0.327 45.408 45.100 -0.031 0.000 0.670 30 G HN 1.833 nan 8.290 nan 0.000 0.528 31 G N -2.362 106.380 108.800 -0.097 0.000 2.164 31 G HA2 0.557 4.591 3.960 0.123 0.000 0.154 31 G HA3 0.557 4.591 3.960 0.123 0.000 0.154 31 G C 1.155 175.953 174.900 -0.170 0.000 1.014 31 G CA 0.767 45.796 45.100 -0.120 0.000 0.683 31 G HN 2.672 nan 8.290 nan 0.000 0.500 32 G N -1.780 106.918 108.800 -0.171 0.000 2.325 32 G HA2 0.779 4.813 3.960 0.123 0.000 0.297 32 G HA3 0.779 4.813 3.960 0.123 0.000 0.297 32 G C -0.231 174.660 174.900 -0.015 0.000 1.448 32 G CA 1.009 46.095 45.100 -0.024 0.000 0.838 32 G HN 2.271 nan 8.290 nan 0.000 0.579 33 G N -1.070 107.681 108.800 -0.081 0.000 2.384 33 G HA2 0.689 4.723 3.960 0.123 0.000 0.300 33 G HA3 0.689 4.723 3.960 0.123 0.000 0.300 33 G C -0.093 174.483 174.900 -0.540 0.000 1.582 33 G CA 0.847 45.685 45.100 -0.436 0.000 0.875 33 G HN 1.994 nan 8.290 nan 0.000 0.628 34 T N -1.439 112.736 114.554 -0.632 0.000 2.795 34 T HA 0.228 4.652 4.350 0.123 0.000 0.314 34 T C 1.278 175.883 174.700 -0.160 0.000 1.069 34 T CA 0.888 62.806 62.100 -0.304 0.000 1.071 34 T CB 1.582 70.329 68.868 -0.202 0.000 0.988 34 T HN 0.775 nan 8.240 nan 0.000 0.543 35 E N 0.457 120.604 120.200 -0.089 0.000 2.085 35 E HA -0.200 4.224 4.350 0.123 0.000 0.194 35 E C 2.227 178.792 176.600 -0.058 0.000 0.994 35 E CA 1.660 58.025 56.400 -0.058 0.000 0.801 35 E CB -0.112 29.566 29.700 -0.036 0.000 0.743 35 E HN 0.746 nan 8.360 nan 0.000 0.453 36 E N 0.004 120.169 120.200 -0.059 0.000 2.051 36 E HA -0.137 4.287 4.350 0.123 0.000 0.192 36 E C 2.115 178.682 176.600 -0.055 0.000 0.991 36 E CA 1.045 57.417 56.400 -0.047 0.000 0.799 36 E CB -0.281 29.395 29.700 -0.040 0.000 0.748 36 E HN 0.307 nan 8.360 nan 0.000 0.449 37 R N 0.017 120.471 120.500 -0.078 0.000 2.115 37 R HA 0.071 4.485 4.340 0.123 0.000 0.230 37 R C 2.455 178.711 176.300 -0.073 0.000 1.111 37 R CA 1.074 57.126 56.100 -0.079 0.000 0.976 37 R CB -0.388 29.847 30.300 -0.109 0.000 0.870 37 R HN 0.263 nan 8.270 nan 0.000 0.445 38 R N 0.465 120.917 120.500 -0.080 0.000 2.115 38 R HA -0.021 4.392 4.340 0.123 0.000 0.226 38 R C 2.165 178.439 176.300 -0.043 0.000 1.100 38 R CA 1.012 57.074 56.100 -0.064 0.000 0.980 38 R CB -0.040 30.221 30.300 -0.064 0.000 0.875 38 R HN 0.144 nan 8.270 nan 0.000 0.445 39 K N 0.385 120.761 120.400 -0.039 0.000 2.148 39 K HA -0.105 4.288 4.320 0.123 0.000 0.204 39 K C 1.354 177.939 176.600 -0.026 0.000 1.050 39 K CA 1.195 57.465 56.287 -0.028 0.000 0.942 39 K CB 0.052 32.537 32.500 -0.026 0.000 0.724 39 K HN 0.122 nan 8.250 nan 0.000 0.446 40 D N 1.172 121.554 120.400 -0.030 0.000 2.123 40 D HA -0.170 4.544 4.640 0.123 0.000 0.196 40 D C 1.871 178.157 176.300 -0.023 0.000 0.992 40 D CA 1.112 55.096 54.000 -0.025 0.000 0.833 40 D CB -0.107 40.676 40.800 -0.028 0.000 0.954 40 D HN 0.175 nan 8.370 nan 0.000 0.455 41 L N 0.266 121.473 121.223 -0.027 0.000 2.109 41 L HA -0.090 4.324 4.340 0.123 0.000 0.207 41 L C 2.574 179.433 176.870 -0.018 0.000 1.086 41 L CA 0.383 55.209 54.840 -0.023 0.000 0.760 41 L CB -0.396 41.646 42.059 -0.029 0.000 0.910 41 L HN -0.081 nan 8.230 nan 0.000 0.437 42 V N 0.881 120.784 119.914 -0.018 0.000 2.392 42 V HA -0.338 3.855 4.120 0.123 0.000 0.249 42 V C 3.153 179.240 176.094 -0.012 0.000 1.059 42 V CA 2.478 64.770 62.300 -0.014 0.000 1.051 42 V CB -1.005 30.810 31.823 -0.013 0.000 0.658 42 V HN 0.575 nan 8.190 nan 0.000 0.455 43 K N -0.097 120.296 120.400 -0.013 0.000 2.097 43 K HA -0.101 4.293 4.320 0.123 0.000 0.205 43 K C 1.891 178.485 176.600 -0.010 0.000 1.050 43 K CA 1.830 58.111 56.287 -0.011 0.000 0.938 43 K CB -0.755 31.738 32.500 -0.012 0.000 0.718 43 K HN 0.556 nan 8.250 nan 0.000 0.442 44 I N 1.328 121.891 120.570 -0.011 0.000 2.179 44 I HA -0.228 4.016 4.170 0.123 0.000 0.242 44 I C 2.627 178.739 176.117 -0.008 0.000 1.088 44 I CA 1.658 62.952 61.300 -0.010 0.000 1.357 44 I CB -0.345 37.649 38.000 -0.011 0.000 1.051 44 I HN 0.285 nan 8.210 nan 0.000 0.409 45 V N -1.013 118.896 119.914 -0.008 0.000 2.626 45 V HA -0.176 4.018 4.120 0.123 0.000 0.252 45 V C 2.427 178.517 176.094 -0.006 0.000 1.067 45 V CA 1.280 63.576 62.300 -0.006 0.000 1.081 45 V CB -0.916 30.904 31.823 -0.006 0.000 0.686 45 V HN 0.308 nan 8.190 nan 0.000 0.468 46 R N 1.117 121.614 120.500 -0.007 0.000 2.081 46 R HA -0.013 4.400 4.340 0.123 0.000 0.235 46 R C 2.568 178.864 176.300 -0.006 0.000 1.131 46 R CA 1.647 57.744 56.100 -0.006 0.000 0.960 46 R CB -0.982 29.314 30.300 -0.007 0.000 0.856 46 R HN 0.639 nan 8.270 nan 0.000 0.436 47 G N 0.901 109.697 108.800 -0.006 0.000 2.446 47 G HA2 -0.263 3.771 3.960 0.123 0.000 0.217 47 G HA3 -0.263 3.771 3.960 0.123 0.000 0.217 47 G C 1.280 176.177 174.900 -0.006 0.000 1.168 47 G CA 0.464 45.560 45.100 -0.006 0.000 0.771 47 G HN 0.191 nan 8.290 nan 0.000 0.551 48 E N 0.754 120.951 120.200 -0.006 0.000 2.106 48 E HA -0.041 4.383 4.350 0.123 0.000 0.192 48 E C 2.956 179.553 176.600 -0.005 0.000 0.984 48 E CA 0.967 57.364 56.400 -0.005 0.000 0.806 48 E CB -0.464 29.233 29.700 -0.005 0.000 0.750 48 E HN 0.324 nan 8.360 nan 0.000 0.458 49 A N 1.143 123.960 122.820 -0.005 0.000 1.908 49 A HA -0.228 4.166 4.320 0.123 0.000 0.218 49 A C 2.145 179.725 177.584 -0.006 0.000 1.181 49 A CA 1.969 54.002 52.037 -0.006 0.000 0.627 49 A CB -0.451 18.546 19.000 -0.005 0.000 0.818 49 A HN 0.170 nan 8.150 nan 0.000 0.445 50 E N 0.038 120.234 120.200 -0.006 0.000 2.106 50 E HA -0.035 4.389 4.350 0.123 0.000 0.192 50 E C 1.998 178.594 176.600 -0.007 0.000 0.984 50 E CA 1.444 57.840 56.400 -0.007 0.000 0.806 50 E CB -0.870 28.826 29.700 -0.006 0.000 0.750 50 E HN 0.406 nan 8.360 nan 0.000 0.458 51 G N -0.002 108.794 108.800 -0.006 0.000 2.476 51 G HA2 -0.291 3.742 3.960 0.123 0.000 0.218 51 G HA3 -0.291 3.742 3.960 0.123 0.000 0.218 51 G C 1.664 176.560 174.900 -0.006 0.000 1.164 51 G CA 0.975 46.071 45.100 -0.006 0.000 0.768 51 G HN 0.472 nan 8.290 nan 0.000 0.560 52 G N 0.425 109.222 108.800 -0.006 0.000 2.446 52 G HA2 -0.202 3.832 3.960 0.123 0.000 0.217 52 G HA3 -0.202 3.832 3.960 0.123 0.000 0.217 52 G C 1.942 176.836 174.900 -0.009 0.000 1.168 52 G CA 0.924 46.020 45.100 -0.007 0.000 0.771 52 G HN 0.458 nan 8.290 nan 0.000 0.551 53 R N -0.198 120.296 120.500 -0.009 0.000 2.083 53 R HA -0.062 4.351 4.340 0.123 0.000 0.237 53 R C 2.678 178.972 176.300 -0.011 0.000 1.137 53 R CA 1.327 57.420 56.100 -0.011 0.000 0.951 53 R CB -0.768 29.525 30.300 -0.011 0.000 0.851 53 R HN 0.306 nan 8.270 nan 0.000 0.434 54 V N 1.238 121.147 119.914 -0.009 0.000 2.287 54 V HA -0.291 3.903 4.120 0.123 0.000 0.248 54 V C 2.532 178.621 176.094 -0.008 0.000 1.053 54 V CA 2.063 64.358 62.300 -0.008 0.000 1.027 54 V CB -0.826 30.993 31.823 -0.006 0.000 0.646 54 V HN 0.437 nan 8.190 nan 0.000 0.447 55 A N -0.460 122.355 122.820 -0.007 0.000 1.877 55 A HA -0.175 4.219 4.320 0.123 0.000 0.216 55 A C 2.422 180.001 177.584 -0.008 0.000 1.186 55 A CA 2.156 54.189 52.037 -0.007 0.000 0.620 55 A CB -0.780 18.216 19.000 -0.006 0.000 0.822 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 V N -0.123 119.784 119.914 -0.010 0.000 2.295 56 V HA -0.278 3.916 4.120 0.123 0.000 0.246 56 V C 2.697 178.782 176.094 -0.014 0.000 1.049 56 V CA 2.384 64.676 62.300 -0.013 0.000 1.024 56 V CB -0.736 31.077 31.823 -0.016 0.000 0.648 56 V HN 0.540 nan 8.190 nan 0.000 0.447 57 R N -0.093 120.398 120.500 -0.014 0.000 2.092 57 R HA -0.178 4.236 4.340 0.123 0.000 0.231 57 R C 2.216 178.510 176.300 -0.011 0.000 1.119 57 R CA 1.745 57.836 56.100 -0.014 0.000 0.970 57 R CB -0.457 29.834 30.300 -0.014 0.000 0.864 57 R HN 0.619 nan 8.270 nan 0.000 0.440 58 N N 1.016 119.711 118.700 -0.008 0.000 2.084 58 N HA -0.142 4.671 4.740 0.123 0.000 0.190 58 N C 1.589 177.096 175.510 -0.005 0.000 1.030 58 N CA 1.339 54.385 53.050 -0.006 0.000 0.849 58 N CB -0.083 38.401 38.487 -0.005 0.000 1.012 58 N HN 0.106 nan 8.380 nan 0.000 0.423 59 I N 0.390 120.956 120.570 -0.006 0.000 2.163 59 I HA -0.293 3.951 4.170 0.123 0.000 0.243 59 I C 2.360 178.474 176.117 -0.006 0.000 1.085 59 I CA 1.375 62.671 61.300 -0.006 0.000 1.347 59 I CB -0.489 37.507 38.000 -0.007 0.000 1.044 59 I HN 0.273 nan 8.210 nan 0.000 0.408 60 A N 0.439 123.253 122.820 -0.010 0.000 1.940 60 A HA -0.267 4.127 4.320 0.123 0.000 0.219 60 A C 2.423 180.004 177.584 -0.005 0.000 1.176 60 A CA 1.995 54.025 52.037 -0.011 0.000 0.631 60 A CB -0.667 18.321 19.000 -0.020 0.000 0.814 60 A HN 0.397 nan 8.150 nan 0.000 0.446 61 R N -0.504 119.993 120.500 -0.004 0.000 2.066 61 R HA -0.136 4.277 4.340 0.123 0.000 0.232 61 R C 1.549 177.850 176.300 0.002 0.000 1.131 61 R CA 1.631 57.731 56.100 -0.001 0.000 0.955 61 R CB -0.335 29.964 30.300 -0.001 0.000 0.851 61 R HN 0.413 nan 8.270 nan 0.000 0.432 62 D N 0.505 120.906 120.400 0.001 0.000 2.116 62 D HA -0.184 4.530 4.640 0.123 0.000 0.193 62 D C 1.748 178.051 176.300 0.004 0.000 0.998 62 D CA 1.722 55.724 54.000 0.002 0.000 0.836 62 D CB -0.364 40.436 40.800 0.001 0.000 0.951 62 D HN 0.411 nan 8.370 nan 0.000 0.449 63 A N 1.076 123.898 122.820 0.003 0.000 1.883 63 A HA -0.120 4.273 4.320 0.123 0.000 0.217 63 A C 2.354 179.944 177.584 0.011 0.000 1.186 63 A CA 2.685 54.725 52.037 0.006 0.000 0.624 63 A CB -0.890 18.113 19.000 0.005 0.000 0.822 63 A HN 0.256 nan 8.150 nan 0.000 0.444 64 A N -0.009 122.818 122.820 0.012 0.000 1.908 64 A HA -0.214 4.180 4.320 0.123 0.000 0.218 64 A C 1.931 179.526 177.584 0.018 0.000 1.181 64 A CA 1.956 54.004 52.037 0.018 0.000 0.627 64 A CB -0.644 18.366 19.000 0.018 0.000 0.818 64 A HN 0.551 nan 8.150 nan 0.000 0.445 65 N N 0.438 119.146 118.700 0.013 0.000 2.188 65 N HA -0.101 4.712 4.740 0.123 0.000 0.184 65 N C 1.075 176.592 175.510 0.011 0.000 1.018 65 N CA 1.427 54.484 53.050 0.012 0.000 0.858 65 N CB -0.435 38.057 38.487 0.008 0.000 0.989 65 N HN 0.426 nan 8.380 nan 0.000 0.426 66 D N 0.593 120.998 120.400 0.009 0.000 2.144 66 D HA -0.060 4.654 4.640 0.123 0.000 0.199 66 D C 2.110 178.415 176.300 0.008 0.000 0.984 66 D CA 0.430 54.434 54.000 0.007 0.000 0.834 66 D CB -0.182 40.621 40.800 0.005 0.000 0.955 66 D HN 0.235 nan 8.370 nan 0.000 0.465 67 L N 0.568 121.799 121.223 0.012 0.000 2.005 67 L HA -0.120 4.294 4.340 0.123 0.000 0.207 67 L C 2.529 179.409 176.870 0.017 0.000 1.072 67 L CA 1.158 56.007 54.840 0.014 0.000 0.744 67 L CB -0.435 41.637 42.059 0.023 0.000 0.895 67 L HN -0.024 nan 8.230 nan 0.000 0.433 68 A N 0.020 122.853 122.820 0.022 0.000 1.940 68 A HA -0.222 4.172 4.320 0.123 0.000 0.219 68 A C 2.476 180.071 177.584 0.017 0.000 1.176 68 A CA 1.775 53.827 52.037 0.025 0.000 0.631 68 A CB -0.750 18.266 19.000 0.025 0.000 0.814 68 A HN 0.435 nan 8.150 nan 0.000 0.446 69 A N -0.246 122.581 122.820 0.012 0.000 2.019 69 A HA -0.034 4.360 4.320 0.123 0.000 0.219 69 A C 2.020 179.608 177.584 0.006 0.000 1.164 69 A CA 1.389 53.431 52.037 0.008 0.000 0.644 69 A CB -0.593 18.410 19.000 0.006 0.000 0.805 69 A HN 0.512 nan 8.150 nan 0.000 0.449 70 L N -0.707 120.518 121.223 0.004 0.000 2.362 70 L HA -0.103 4.311 4.340 0.123 0.000 0.219 70 L C 2.694 179.564 176.870 -0.000 0.000 1.134 70 L CA 0.595 55.433 54.840 -0.002 0.000 0.807 70 L CB -0.868 41.185 42.059 -0.010 0.000 0.927 70 L HN 0.486 nan 8.230 nan 0.000 0.447 71 G N 1.773 110.579 108.800 0.010 0.000 2.505 71 G HA2 -0.347 3.687 3.960 0.123 0.000 0.220 71 G HA3 -0.347 3.687 3.960 0.123 0.000 0.220 71 G C 1.575 176.482 174.900 0.012 0.000 1.145 71 G CA 1.230 46.341 45.100 0.017 0.000 0.761 71 G HN 0.600 nan 8.290 nan 0.000 0.571 72 K N 0.060 120.465 120.400 0.008 0.000 2.360 72 K HA -0.096 4.298 4.320 0.123 0.000 0.201 72 K C 0.291 176.892 176.600 0.003 0.000 1.046 72 K CA 1.136 57.427 56.287 0.005 0.000 0.940 72 K CB 0.020 32.523 32.500 0.004 0.000 0.748 72 K HN 0.216 nan 8.250 nan 0.000 0.465 73 D N 1.313 121.713 120.400 -0.000 0.000 2.396 73 D HA 0.119 4.833 4.640 0.123 0.000 0.225 73 D C -0.134 176.163 176.300 -0.005 0.000 1.121 73 D CA -0.329 53.668 54.000 -0.005 0.000 0.853 73 D CB 1.503 42.297 40.800 -0.010 0.000 1.043 73 D HN -0.013 nan 8.370 nan 0.000 0.500 74 K N 2.308 122.708 120.400 -0.001 0.000 2.280 74 K HA -0.092 4.302 4.320 0.123 0.000 0.202 74 K C 1.931 178.528 176.600 -0.004 0.000 1.047 74 K CA 1.442 57.732 56.287 0.004 0.000 0.942 74 K CB 0.069 32.575 32.500 0.009 0.000 0.739 74 K HN 0.528 nan 8.250 nan 0.000 0.457 75 E N 0.893 121.086 120.200 -0.012 0.000 2.204 75 E HA -0.030 4.394 4.350 0.123 0.000 0.194 75 E C 0.650 177.219 176.600 -0.052 0.000 0.989 75 E CA 0.836 57.222 56.400 -0.022 0.000 0.824 75 E CB -0.468 29.222 29.700 -0.017 0.000 0.756 75 E HN 0.069 nan 8.360 nan 0.000 0.477 76 V N 3.077 122.955 119.914 -0.059 0.000 2.508 76 V HA 0.134 4.328 4.120 0.123 0.000 0.281 76 V C -0.141 175.854 176.094 -0.166 0.000 1.041 76 V CA -0.917 61.322 62.300 -0.103 0.000 1.016 76 V CB 0.945 32.726 31.823 -0.071 0.000 0.984 76 V HN 0.426 nan 8.190 nan 0.000 0.478 77 N N 5.915 124.409 118.700 -0.343 0.000 2.497 77 N HA 0.033 4.847 4.740 0.123 0.000 0.271 77 N C 1.207 176.379 175.510 -0.564 0.000 1.142 77 N CA -0.362 52.298 53.050 -0.651 0.000 0.965 77 N CB 0.914 38.464 38.487 -1.563 0.000 1.077 77 N HN 0.958 nan 8.380 nan 0.000 0.462 78 W N 4.251 125.339 121.300 -0.353 0.000 2.325 78 W HA -0.268 4.466 4.660 0.123 0.000 0.299 78 W C 1.016 177.467 176.519 -0.113 0.000 1.215 78 W CA 0.770 58.019 57.345 -0.161 0.000 1.244 78 W CB -1.010 28.426 29.460 -0.040 0.000 1.140 78 W HN 0.573 nan 8.180 nan 0.000 0.523 79 F N 0.836 119.997 119.950 -1.316 0.000 2.259 79 F HA 0.038 4.638 4.527 0.123 0.000 0.298 79 F C 1.781 177.263 175.800 -0.530 0.000 1.088 79 F CA 1.302 58.507 58.000 -1.326 0.000 1.358 79 F CB -1.342 36.746 39.000 -1.521 0.000 1.040 79 F HN -0.255 nan 8.300 nan 0.000 0.505 80 D N 1.430 121.517 120.400 -0.521 0.000 2.183 80 D HA -0.068 4.646 4.640 0.123 0.000 0.203 80 D C 2.396 178.621 176.300 -0.125 0.000 0.969 80 D CA 1.124 54.990 54.000 -0.223 0.000 0.842 80 D CB -0.169 40.469 40.800 -0.270 0.000 0.957 80 D HN 0.382 nan 8.370 nan 0.000 0.484 81 I N 0.542 121.034 120.570 -0.130 0.000 2.286 81 I HA -0.208 4.036 4.170 0.123 0.000 0.245 81 I C 2.332 178.471 176.117 0.037 0.000 1.104 81 I CA 0.627 61.913 61.300 -0.023 0.000 1.397 81 I CB -0.086 37.919 38.000 0.009 0.000 1.072 81 I HN -0.119 nan 8.210 nan 0.000 0.417 82 S N 0.272 116.003 115.700 0.052 0.000 2.359 82 S HA -0.284 4.260 4.470 0.123 0.000 0.224 82 S C 1.883 176.546 174.600 0.105 0.000 1.035 82 S CA 1.676 59.945 58.200 0.115 0.000 1.018 82 S CB -0.291 63.010 63.200 0.169 0.000 0.876 82 S HN 0.397 nan 8.310 nan 0.000 0.448 83 Q N 1.740 121.562 119.800 0.035 0.000 2.050 83 Q HA 0.019 4.433 4.340 0.123 0.000 0.202 83 Q C 2.051 178.138 176.000 0.146 0.000 0.980 83 Q CA 1.907 57.739 55.803 0.048 0.000 0.840 83 Q CB -0.746 27.982 28.738 -0.017 0.000 0.898 83 Q HN 0.441 nan 8.270 nan 0.000 0.424 84 A N 0.234 123.110 122.820 0.092 0.000 1.908 84 A HA -0.148 4.246 4.320 0.123 0.000 0.218 84 A C 2.146 179.802 177.584 0.120 0.000 1.181 84 A CA 1.575 53.669 52.037 0.095 0.000 0.627 84 A CB -0.839 18.188 19.000 0.045 0.000 0.818 84 A HN 0.469 nan 8.150 nan 0.000 0.445 85 L N -2.841 118.457 121.223 0.125 0.000 2.083 85 L HA -0.188 4.225 4.340 0.123 0.000 0.209 85 L C 2.478 179.443 176.870 0.158 0.000 1.083 85 L CA 1.547 56.458 54.840 0.118 0.000 0.752 85 L CB -0.479 41.647 42.059 0.112 0.000 0.899 85 L HN 0.744 nan 8.230 nan 0.000 0.433 86 W N 1.274 122.585 121.300 0.020 0.000 2.358 86 W HA -0.180 4.554 4.660 0.124 0.000 0.303 86 W C 2.489 179.015 176.519 0.011 0.000 1.208 86 W CA 1.466 58.822 57.345 0.018 0.000 1.274 86 W CB 0.126 29.598 29.460 0.021 0.000 1.138 86 W HN 0.061 nan 8.180 nan 0.000 0.515 87 E N 0.022 120.428 120.200 0.344 0.000 2.077 87 E HA -0.238 4.186 4.350 0.123 0.000 0.193 87 E C 2.087 178.683 176.600 -0.007 0.000 0.989 87 E CA 1.430 57.932 56.400 0.170 0.000 0.800 87 E CB -0.528 29.288 29.700 0.194 0.000 0.746 87 E HN 0.314 nan 8.360 nan 0.000 0.452 88 I N 1.660 122.236 120.570 0.009 0.000 2.208 88 I HA -0.267 3.977 4.170 0.123 0.000 0.245 88 I C 2.422 178.493 176.117 -0.077 0.000 1.097 88 I CA 1.388 62.675 61.300 -0.022 0.000 1.363 88 I CB -1.142 36.859 38.000 0.001 0.000 1.051 88 I HN 0.148 nan 8.210 nan 0.000 0.413 89 Q N 0.405 120.132 119.800 -0.121 0.000 2.096 89 Q HA -0.253 4.161 4.340 0.123 0.000 0.204 89 Q C 2.286 178.133 176.000 -0.254 0.000 0.982 89 Q CA 1.854 57.547 55.803 -0.183 0.000 0.850 89 Q CB -0.210 28.389 28.738 -0.232 0.000 0.901 89 Q HN 0.425 nan 8.270 nan 0.000 0.422 90 K N 0.847 121.022 120.400 -0.375 0.000 2.063 90 K HA -0.167 4.226 4.320 0.123 0.000 0.208 90 K C 1.978 178.472 176.600 -0.177 0.000 1.048 90 K CA 1.039 57.114 56.287 -0.353 0.000 0.928 90 K CB -0.093 32.136 32.500 -0.451 0.000 0.713 90 K HN 0.154 nan 8.250 nan 0.000 0.442 91 L N 0.498 121.648 121.223 -0.122 0.000 2.012 91 L HA -0.207 4.207 4.340 0.123 0.000 0.210 91 L C 2.461 179.292 176.870 -0.065 0.000 1.073 91 L CA 1.823 56.622 54.840 -0.069 0.000 0.748 91 L CB -0.798 41.236 42.059 -0.042 0.000 0.891 91 L HN 0.336 nan 8.230 nan 0.000 0.431 92 T N -0.964 113.547 114.554 -0.072 0.000 2.684 92 T HA -0.198 4.226 4.350 0.123 0.000 0.267 92 T C 1.449 176.111 174.700 -0.064 0.000 1.036 92 T CA 1.619 63.683 62.100 -0.060 0.000 1.148 92 T CB -0.327 68.504 68.868 -0.060 0.000 0.863 92 T HN 0.308 nan 8.240 nan 0.000 0.436 93 D N 0.758 121.105 120.400 -0.088 0.000 2.104 93 D HA -0.075 4.639 4.640 0.123 0.000 0.194 93 D C 2.266 178.529 176.300 -0.062 0.000 0.994 93 D CA 0.697 54.648 54.000 -0.082 0.000 0.830 93 D CB -0.667 40.064 40.800 -0.115 0.000 0.959 93 D HN 0.202 nan 8.370 nan 0.000 0.452 94 V N 1.141 121.017 119.914 -0.063 0.000 2.358 94 V HA -0.216 3.978 4.120 0.123 0.000 0.246 94 V C 2.474 178.549 176.094 -0.032 0.000 1.047 94 V CA 1.774 64.048 62.300 -0.044 0.000 1.035 94 V CB -0.798 31.001 31.823 -0.040 0.000 0.658 94 V HN 0.198 nan 8.190 nan 0.000 0.452 95 A N -0.231 122.569 122.820 -0.033 0.000 1.877 95 A HA -0.155 4.239 4.320 0.123 0.000 0.216 95 A C 2.396 179.967 177.584 -0.022 0.000 1.186 95 A CA 2.054 54.076 52.037 -0.024 0.000 0.620 95 A CB -0.717 18.269 19.000 -0.024 0.000 0.822 95 A HN 0.320 nan 8.150 nan 0.000 0.443 96 V N 0.187 120.085 119.914 -0.027 0.000 2.343 96 V HA -0.275 3.919 4.120 0.123 0.000 0.247 96 V C 2.531 178.613 176.094 -0.020 0.000 1.051 96 V CA 2.393 64.680 62.300 -0.023 0.000 1.036 96 V CB -0.648 31.159 31.823 -0.026 0.000 0.654 96 V HN 0.657 nan 8.190 nan 0.000 0.451 97 K N 0.257 120.643 120.400 -0.022 0.000 2.063 97 K HA -0.247 4.147 4.320 0.123 0.000 0.208 97 K C 2.505 179.097 176.600 -0.013 0.000 1.048 97 K CA 2.009 58.285 56.287 -0.018 0.000 0.928 97 K CB -0.161 32.327 32.500 -0.021 0.000 0.713 97 K HN 0.300 nan 8.250 nan 0.000 0.442 98 K N 0.789 121.181 120.400 -0.013 0.000 2.025 98 K HA -0.063 4.331 4.320 0.123 0.000 0.207 98 K C 2.036 178.632 176.600 -0.008 0.000 1.049 98 K CA 1.435 57.716 56.287 -0.009 0.000 0.933 98 K CB -0.537 31.957 32.500 -0.009 0.000 0.714 98 K HN 0.339 nan 8.250 nan 0.000 0.438 99 I N 1.255 121.819 120.570 -0.009 0.000 2.208 99 I HA -0.258 3.986 4.170 0.123 0.000 0.245 99 I C 2.286 178.399 176.117 -0.007 0.000 1.097 99 I CA 1.889 63.184 61.300 -0.008 0.000 1.363 99 I CB -0.394 37.601 38.000 -0.009 0.000 1.051 99 I HN 0.332 nan 8.210 nan 0.000 0.413 100 D N 0.688 121.084 120.400 -0.008 0.000 2.117 100 D HA -0.183 4.531 4.640 0.123 0.000 0.197 100 D C 2.126 178.423 176.300 -0.004 0.000 0.987 100 D CA 1.266 55.262 54.000 -0.007 0.000 0.829 100 D CB -0.220 40.575 40.800 -0.008 0.000 0.961 100 D HN 0.432 nan 8.370 nan 0.000 0.460 101 E N 0.077 120.275 120.200 -0.004 0.000 2.106 101 E HA -0.084 4.339 4.350 0.123 0.000 0.192 101 E C 2.262 178.862 176.600 0.000 0.000 0.984 101 E CA 0.382 56.781 56.400 -0.002 0.000 0.806 101 E CB 0.141 29.840 29.700 -0.002 0.000 0.750 101 E HN 0.051 nan 8.360 nan 0.000 0.458 102 V N 1.434 121.348 119.914 -0.001 0.000 2.343 102 V HA -0.229 3.965 4.120 0.123 0.000 0.247 102 V C 2.241 178.336 176.094 0.002 0.000 1.051 102 V CA 1.365 63.665 62.300 0.001 0.000 1.036 102 V CB -0.285 31.538 31.823 -0.000 0.000 0.654 102 V HN 0.238 nan 8.190 nan 0.000 0.451 103 L N 0.829 122.052 121.223 -0.000 0.000 2.056 103 L HA 0.000 4.414 4.340 0.123 0.000 0.207 103 L C 2.404 179.274 176.870 0.001 0.000 1.078 103 L CA 2.351 57.191 54.840 -0.001 0.000 0.749 103 L CB -0.955 41.102 42.059 -0.003 0.000 0.901 103 L HN 0.196 nan 8.230 nan 0.000 0.433 104 A N -0.370 122.451 122.820 0.001 0.000 1.902 104 A HA -0.049 4.344 4.320 0.123 0.000 0.217 104 A C 2.441 180.029 177.584 0.006 0.000 1.181 104 A CA 1.712 53.750 52.037 0.003 0.000 0.623 104 A CB -1.123 17.878 19.000 0.002 0.000 0.818 104 A HN 0.578 nan 8.150 nan 0.000 0.443 105 A N -0.258 122.567 122.820 0.007 0.000 1.898 105 A HA -0.104 4.290 4.320 0.123 0.000 0.216 105 A C 2.070 179.662 177.584 0.014 0.000 1.181 105 A CA 2.244 54.288 52.037 0.012 0.000 0.620 105 A CB -0.381 18.626 19.000 0.011 0.000 0.819 105 A HN 0.416 nan 8.150 nan 0.000 0.442 106 K N 0.487 120.893 120.400 0.011 0.000 2.026 106 K HA -0.133 4.261 4.320 0.123 0.000 0.208 106 K C 1.822 178.428 176.600 0.009 0.000 1.048 106 K CA 2.042 58.335 56.287 0.010 0.000 0.929 106 K CB -0.383 32.121 32.500 0.006 0.000 0.713 106 K HN 0.620 nan 8.250 nan 0.000 0.439 107 E N 0.137 120.340 120.200 0.006 0.000 2.077 107 E HA -0.218 4.206 4.350 0.123 0.000 0.193 107 E C 1.985 178.591 176.600 0.010 0.000 0.989 107 E CA 1.242 57.644 56.400 0.004 0.000 0.800 107 E CB -0.113 29.587 29.700 0.001 0.000 0.746 107 E HN 0.316 nan 8.360 nan 0.000 0.452 108 K N 1.316 121.725 120.400 0.014 0.000 2.057 108 K HA -0.233 4.161 4.320 0.123 0.000 0.207 108 K C 2.179 178.801 176.600 0.035 0.000 1.049 108 K CA 1.525 57.825 56.287 0.022 0.000 0.931 108 K CB -0.001 32.512 32.500 0.021 0.000 0.714 108 K HN 0.060 nan 8.250 nan 0.000 0.440 109 E N 0.715 120.938 120.200 0.037 0.000 2.077 109 E HA -0.202 4.222 4.350 0.123 0.000 0.193 109 E C 2.059 178.687 176.600 0.046 0.000 0.989 109 E CA 1.054 57.487 56.400 0.055 0.000 0.800 109 E CB -0.066 29.662 29.700 0.047 0.000 0.746 109 E HN 0.370 nan 8.360 nan 0.000 0.452 110 L N 0.027 121.262 121.223 0.018 0.000 2.093 110 L HA -0.146 4.267 4.340 0.123 0.000 0.208 110 L C 2.633 179.501 176.870 -0.004 0.000 1.085 110 L CA 0.709 55.546 54.840 -0.005 0.000 0.755 110 L CB -0.206 41.846 42.059 -0.012 0.000 0.904 110 L HN 0.266 nan 8.230 nan 0.000 0.435 111 M N -0.924 118.683 119.600 0.011 0.000 2.394 111 M HA 0.036 4.590 4.480 0.123 0.000 0.266 111 M C 0.950 177.268 176.300 0.030 0.000 1.098 111 M CA 0.603 55.908 55.300 0.008 0.000 1.149 111 M CB -0.605 31.998 32.600 0.004 0.000 1.369 111 M HN 0.114 nan 8.290 nan 0.000 0.450 112 E N 1.555 121.788 120.200 0.056 0.000 2.290 112 E HA 0.209 4.632 4.350 0.123 0.000 0.277 112 E C -1.015 175.666 176.600 0.135 0.000 1.035 112 E CA -0.230 56.212 56.400 0.069 0.000 0.873 112 E CB 1.084 30.820 29.700 0.061 0.000 1.029 112 E HN -0.074 nan 8.360 nan 0.000 0.419 113 V N 6.781 126.752 119.914 0.094 0.000 2.406 113 V HA 0.227 4.421 4.120 0.123 0.000 0.272 113 V C 0.243 176.337 176.094 0.001 0.000 1.043 113 V CA -0.284 62.102 62.300 0.144 0.000 0.915 113 V CB 0.578 32.417 31.823 0.028 0.000 0.988 113 V HN 0.597 nan 8.190 nan 0.000 0.466 114 L N 3.084 124.174 121.223 -0.222 0.000 2.322 114 L HA 0.542 4.956 4.340 0.123 0.000 0.269 114 L C 1.371 178.135 176.870 -0.177 0.000 1.012 114 L CA -0.752 53.870 54.840 -0.363 0.000 0.815 114 L CB 1.516 43.208 42.059 -0.611 0.000 1.295 114 L HN 0.438 nan 8.230 nan 0.000 0.438 115 E N 1.009 121.223 120.200 0.024 0.000 2.097 115 E HA -0.233 4.191 4.350 0.123 0.000 0.196 115 E C 1.742 178.378 176.600 0.060 0.000 1.000 115 E CA 1.622 58.108 56.400 0.144 0.000 0.804 115 E CB -0.127 29.642 29.700 0.116 0.000 0.740 115 E HN 0.660 nan 8.360 nan 0.000 0.454 116 H N -1.249 117.774 119.070 -0.078 0.000 2.555 116 H HA 0.067 4.660 4.556 0.062 0.000 0.269 116 H C 0.174 175.515 175.328 0.022 0.000 0.988 116 H CA 0.128 56.146 56.048 -0.050 0.000 1.178 116 H CB -0.792 28.954 29.762 -0.027 0.000 1.373 116 H HN 0.236 nan 8.280 nan 0.000 0.588 117 H N 0.184 119.036 119.070 -0.364 0.000 2.690 117 H HA 0.240 4.840 4.556 0.073 0.000 0.365 117 H C 0.648 175.826 175.328 -0.250 0.000 1.142 117 H CA 0.115 56.026 56.048 -0.227 0.000 1.417 117 H CB 0.469 30.184 29.762 -0.079 0.000 1.446 117 H HN 0.644 nan 8.280 nan 0.000 0.599 118 H N 1.553 120.619 119.070 -0.007 0.000 2.929 118 H HA 0.120 4.750 4.556 0.123 0.000 0.317 118 H C -0.366 174.966 175.328 0.006 0.000 1.031 118 H CA -0.389 55.589 56.048 -0.116 0.000 1.466 118 H CB -0.513 29.200 29.762 -0.082 0.000 1.482 118 H HN 0.719 nan 8.280 nan 0.000 0.561 119 H N 1.053 120.086 119.070 -0.061 0.000 2.496 119 H HA 0.471 5.095 4.556 0.114 0.000 0.342 119 H C -0.180 175.029 175.328 -0.199 0.000 1.170 119 H CA -0.587 55.462 56.048 0.001 0.000 1.274 119 H CB 1.275 31.050 29.762 0.022 0.000 1.538 119 H HN 0.848 nan 8.280 nan 0.000 0.542 120 H N 0.000 119.154 119.070 0.140 0.000 2.539 120 H HA 0.000 4.627 4.556 0.119 0.000 0.296 120 H CA 0.000 56.088 56.048 0.066 0.000 1.023 120 H CB 0.000 29.787 29.762 0.042 0.000 1.292 120 H HN 0.000 nan 8.280 nan 0.000 0.496