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 2e7s_1_E DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLLDTLTLQ LKNL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.000 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 32 E N 1.150 121.350 120.200 -0.000 0.000 2.502 32 E HA -0.053 4.301 4.350 0.006 0.000 0.194 32 E C 1.023 177.623 176.600 -0.000 0.000 1.062 32 E CA 0.377 56.777 56.400 -0.000 0.000 0.867 32 E CB 0.282 29.982 29.700 0.000 0.000 0.888 32 E HN 0.483 nan 8.360 nan 0.000 0.510 33 E N 0.605 120.805 120.200 -0.000 0.000 2.250 33 E HA -0.089 4.265 4.350 0.006 0.000 0.192 33 E C 1.768 178.368 176.600 -0.000 0.000 0.986 33 E CA 0.436 56.836 56.400 -0.000 0.000 0.849 33 E CB 0.158 29.858 29.700 -0.000 0.000 0.797 33 E HN 0.243 nan 8.360 nan 0.000 0.482 34 Q N 0.213 120.013 119.800 -0.001 0.000 2.137 34 Q HA -0.052 4.292 4.340 0.006 0.000 0.198 34 Q C 1.752 177.751 176.000 -0.001 0.000 0.960 34 Q CA 0.645 56.448 55.803 -0.001 0.000 0.847 34 Q CB 0.146 28.883 28.738 -0.001 0.000 0.915 34 Q HN 0.143 nan 8.270 nan 0.000 0.448 35 L N 0.836 122.059 121.223 -0.001 0.000 2.592 35 L HA 0.082 4.426 4.340 0.006 0.000 0.227 35 L C 1.321 178.191 176.870 -0.000 0.000 1.127 35 L CA 0.732 55.572 54.840 -0.000 0.000 0.884 35 L CB -0.259 41.800 42.059 -0.000 0.000 1.065 35 L HN 0.128 nan 8.230 nan 0.000 0.457 36 N N -0.062 118.638 118.700 -0.000 0.000 2.333 36 N HA -0.149 4.595 4.740 0.006 0.000 0.183 36 N C 1.772 177.282 175.510 0.000 0.000 1.030 36 N CA 1.068 54.118 53.050 0.000 0.000 0.867 36 N CB 0.195 38.682 38.487 0.000 0.000 1.027 36 N HN 0.364 nan 8.380 nan 0.000 0.435 37 K N 0.472 120.872 120.400 -0.000 0.000 2.217 37 K HA 0.002 4.325 4.320 0.006 0.000 0.202 37 K C 2.014 178.614 176.600 -0.001 0.000 1.051 37 K CA 0.906 57.193 56.287 -0.000 0.000 0.952 37 K CB -0.155 32.345 32.500 -0.000 0.000 0.736 37 K HN 0.020 nan 8.250 nan 0.000 0.453 38 S N 0.836 116.536 115.700 -0.001 0.000 2.368 38 S HA -0.142 4.331 4.470 0.006 0.000 0.225 38 S C 1.829 176.429 174.600 -0.001 0.000 1.030 38 S CA 1.036 59.236 58.200 -0.001 0.000 0.999 38 S CB -0.216 62.983 63.200 -0.001 0.000 0.844 38 S HN 0.408 nan 8.310 nan 0.000 0.459 39 L N 0.925 122.148 121.223 -0.000 0.000 2.376 39 L HA 0.208 4.551 4.340 0.006 0.000 0.219 39 L C 2.016 178.886 176.870 0.001 0.000 1.133 39 L CA 1.424 56.264 54.840 0.000 0.000 0.816 39 L CB -0.420 41.639 42.059 0.001 0.000 0.933 39 L HN 0.075 nan 8.230 nan 0.000 0.449 40 K N -0.593 119.807 120.400 0.000 0.000 2.076 40 K HA 0.042 4.365 4.320 0.006 0.000 0.204 40 K C 2.037 178.638 176.600 0.001 0.000 1.051 40 K CA 1.473 57.761 56.287 0.001 0.000 0.949 40 K CB -0.792 31.708 32.500 0.001 0.000 0.726 40 K HN 0.539 nan 8.250 nan 0.000 0.443 41 T N -0.231 114.323 114.554 -0.000 0.000 3.025 41 T HA -0.033 4.320 4.350 0.006 0.000 0.270 41 T C 1.746 176.445 174.700 -0.001 0.000 1.126 41 T CA 0.605 62.704 62.100 -0.001 0.000 1.105 41 T CB -0.040 68.826 68.868 -0.002 0.000 0.884 41 T HN -0.096 nan 8.240 nan 0.000 0.522 42 I N 1.495 122.064 120.570 -0.001 0.000 2.556 42 I HA 0.258 4.432 4.170 0.006 0.000 0.251 42 I C 3.028 179.146 176.117 0.001 0.000 1.105 42 I CA 0.787 62.086 61.300 -0.001 0.000 1.436 42 I CB -1.637 36.363 38.000 -0.000 0.000 1.139 42 I HN 0.344 nan 8.210 nan 0.000 0.438 43 A N 0.310 123.131 122.820 0.002 0.000 1.972 43 A HA -0.197 4.127 4.320 0.006 0.000 0.219 43 A C 2.523 180.110 177.584 0.005 0.000 1.169 43 A CA 2.021 54.061 52.037 0.004 0.000 0.635 43 A CB -0.689 18.314 19.000 0.004 0.000 0.810 43 A HN 0.414 nan 8.150 nan 0.000 0.446 44 S N -1.347 114.355 115.700 0.003 0.000 2.481 44 S HA -0.127 4.347 4.470 0.006 0.000 0.231 44 S C 1.927 176.529 174.600 0.003 0.000 0.996 44 S CA 1.457 59.660 58.200 0.004 0.000 0.942 44 S CB -0.217 62.984 63.200 0.002 0.000 0.768 44 S HN 0.701 nan 8.310 nan 0.000 0.520 45 Q N 0.417 120.218 119.800 0.002 0.000 2.263 45 Q HA 0.108 4.452 4.340 0.006 0.000 0.196 45 Q C 2.228 178.229 176.000 0.003 0.000 0.965 45 Q CA 0.621 56.424 55.803 -0.001 0.000 0.851 45 Q CB -0.290 28.445 28.738 -0.005 0.000 0.948 45 Q HN 0.354 nan 8.270 nan 0.000 0.516 46 K N 1.447 121.850 120.400 0.004 0.000 2.074 46 K HA -0.185 4.139 4.320 0.006 0.000 0.209 46 K C 1.749 178.358 176.600 0.016 0.000 1.048 46 K CA 1.791 58.083 56.287 0.008 0.000 0.926 46 K CB -0.212 32.293 32.500 0.008 0.000 0.713 46 K HN 0.176 nan 8.250 nan 0.000 0.444 47 A N 1.137 123.967 122.820 0.016 0.000 1.897 47 A HA 0.076 4.400 4.320 0.006 0.000 0.215 47 A C 2.474 180.076 177.584 0.030 0.000 1.181 47 A CA 1.831 53.880 52.037 0.021 0.000 0.620 47 A CB -0.788 18.222 19.000 0.016 0.000 0.821 47 A HN 0.503 nan 8.150 nan 0.000 0.443 48 A N -0.177 122.657 122.820 0.024 0.000 1.997 48 A HA -0.172 4.151 4.320 0.006 0.000 0.221 48 A C 2.092 179.707 177.584 0.052 0.000 1.172 48 A CA 1.815 53.870 52.037 0.031 0.000 0.645 48 A CB -0.558 18.450 19.000 0.012 0.000 0.813 48 A HN 0.535 nan 8.150 nan 0.000 0.454 49 I N -1.727 118.869 120.570 0.043 0.000 2.429 49 I HA -0.128 4.045 4.170 0.006 0.000 0.247 49 I C 2.478 178.658 176.117 0.105 0.000 1.099 49 I CA 1.169 62.507 61.300 0.063 0.000 1.422 49 I CB -0.308 37.707 38.000 0.025 0.000 1.112 49 I HN 0.512 nan 8.210 nan 0.000 0.430 50 E N 1.470 121.710 120.200 0.067 0.000 2.049 50 E HA -0.297 4.057 4.350 0.006 0.000 0.198 50 E C 1.917 178.559 176.600 0.070 0.000 1.007 50 E CA 1.766 58.203 56.400 0.061 0.000 0.809 50 E CB 0.024 29.747 29.700 0.038 0.000 0.749 50 E HN 0.362 nan 8.360 nan 0.000 0.450 51 N N -0.412 118.329 118.700 0.068 0.000 2.137 51 N HA -0.213 4.531 4.740 0.006 0.000 0.190 51 N C 1.643 177.193 175.510 0.067 0.000 1.017 51 N CA 1.337 54.421 53.050 0.056 0.000 0.859 51 N CB -0.477 38.043 38.487 0.054 0.000 1.002 51 N HN 0.355 nan 8.380 nan 0.000 0.428 52 Y N 1.866 122.164 120.300 -0.005 0.000 2.200 52 Y HA -0.083 4.470 4.550 0.006 0.000 0.290 52 Y C 2.050 177.949 175.900 -0.002 0.000 1.137 52 Y CA 1.350 59.444 58.100 -0.009 0.000 1.163 52 Y CB -0.200 38.252 38.460 -0.014 0.000 0.988 52 Y HN 0.036 nan 8.280 nan 0.000 0.518 53 N N 0.367 119.173 118.700 0.177 0.000 2.058 53 N HA -0.208 4.536 4.740 0.006 0.000 0.191 53 N C 1.786 177.291 175.510 -0.008 0.000 1.037 53 N CA 1.858 54.964 53.050 0.093 0.000 0.848 53 N CB -0.650 37.902 38.487 0.108 0.000 1.021 53 N HN 0.539 nan 8.380 nan 0.000 0.422 54 Q N 0.133 119.933 119.800 -0.000 0.000 2.112 54 Q HA -0.142 4.201 4.340 0.006 0.000 0.206 54 Q C 1.998 177.972 176.000 -0.044 0.000 0.987 54 Q CA 0.991 56.786 55.803 -0.013 0.000 0.858 54 Q CB -0.216 28.520 28.738 -0.002 0.000 0.905 54 Q HN 0.210 nan 8.270 nan 0.000 0.420 55 L N 0.746 121.914 121.223 -0.091 0.000 2.275 55 L HA -0.123 4.220 4.340 0.006 0.000 0.215 55 L C 1.918 178.691 176.870 -0.161 0.000 1.119 55 L CA 1.482 56.246 54.840 -0.126 0.000 0.790 55 L CB -0.040 41.916 42.059 -0.172 0.000 0.919 55 L HN -0.068 nan 8.230 nan 0.000 0.443 56 K N -0.426 119.838 120.400 -0.227 0.000 2.426 56 K HA -0.064 4.260 4.320 0.006 0.000 0.193 56 K C 1.864 178.462 176.600 -0.003 0.000 1.028 56 K CA 0.790 56.975 56.287 -0.169 0.000 1.047 56 K CB 0.062 32.422 32.500 -0.233 0.000 0.821 56 K HN 0.472 nan 8.250 nan 0.000 0.513 57 E N -0.082 120.111 120.200 -0.011 0.000 2.140 57 E HA -0.103 4.251 4.350 0.006 0.000 0.191 57 E C 0.577 177.187 176.600 0.016 0.000 0.973 57 E CA 0.909 57.316 56.400 0.011 0.000 0.829 57 E CB 0.226 29.929 29.700 0.004 0.000 0.781 57 E HN 0.319 nan 8.360 nan 0.000 0.466 58 D N 0.121 120.531 120.400 0.016 0.000 2.137 58 D HA -0.166 4.478 4.640 0.006 0.000 0.202 58 D C 1.712 178.042 176.300 0.049 0.000 0.970 58 D CA 0.689 54.701 54.000 0.020 0.000 0.837 58 D CB -0.604 40.204 40.800 0.013 0.000 0.981 58 D HN 0.241 nan 8.370 nan 0.000 0.475 59 Y N 2.537 122.797 120.300 -0.066 0.000 2.193 59 Y HA -0.249 4.305 4.550 0.006 0.000 0.285 59 Y C 1.749 177.625 175.900 -0.041 0.000 1.166 59 Y CA 1.542 59.606 58.100 -0.059 0.000 1.181 59 Y CB -0.243 38.169 38.460 -0.081 0.000 0.976 59 Y HN -0.101 nan 8.280 nan 0.000 0.520 60 N N -0.895 117.786 118.700 -0.031 0.000 2.148 60 N HA -0.119 4.625 4.740 0.006 0.000 0.186 60 N C 1.742 177.188 175.510 -0.108 0.000 1.031 60 N CA 1.972 54.950 53.050 -0.120 0.000 0.848 60 N CB -0.919 37.555 38.487 -0.022 0.000 1.005 60 N HN 0.285 nan 8.380 nan 0.000 0.427 61 T N 1.469 115.990 114.554 -0.054 0.000 3.025 61 T HA -0.060 4.293 4.350 0.006 0.000 0.270 61 T C 1.642 176.307 174.700 -0.058 0.000 1.126 61 T CA 0.450 62.523 62.100 -0.046 0.000 1.105 61 T CB -0.049 68.804 68.868 -0.024 0.000 0.884 61 T HN 0.059 nan 8.240 nan 0.000 0.522 62 L N -0.285 120.890 121.223 -0.080 0.000 2.616 62 L HA 0.424 4.768 4.340 0.006 0.000 0.229 62 L C 1.828 178.621 176.870 -0.127 0.000 1.110 62 L CA 1.008 55.801 54.840 -0.078 0.000 0.884 62 L CB 0.015 42.046 42.059 -0.048 0.000 1.115 62 L HN -0.082 nan 8.230 nan 0.000 0.481 63 K N -0.354 119.929 120.400 -0.196 0.000 2.276 63 K HA 0.021 4.344 4.320 0.006 0.000 0.198 63 K C 2.083 178.599 176.600 -0.141 0.000 1.052 63 K CA 0.450 56.598 56.287 -0.231 0.000 0.984 63 K CB 0.227 32.487 32.500 -0.400 0.000 0.836 63 K HN 0.343 nan 8.250 nan 0.000 0.490 64 R N 0.067 120.500 120.500 -0.112 0.000 2.236 64 R HA 0.008 4.352 4.340 0.006 0.000 0.208 64 R C 1.065 177.331 176.300 -0.057 0.000 1.036 64 R CA 1.053 57.109 56.100 -0.073 0.000 1.001 64 R CB -0.019 30.246 30.300 -0.058 0.000 0.896 64 R HN 0.159 nan 8.270 nan 0.000 0.464 65 E N 0.778 120.943 120.200 -0.059 0.000 2.276 65 E HA -0.035 4.319 4.350 0.006 0.000 0.193 65 E C 1.488 178.062 176.600 -0.042 0.000 0.983 65 E CA 0.186 56.560 56.400 -0.043 0.000 0.861 65 E CB 0.128 29.806 29.700 -0.037 0.000 0.817 65 E HN 0.166 nan 8.360 nan 0.000 0.485 66 L N 0.929 122.119 121.223 -0.055 0.000 2.622 66 L HA -0.021 4.322 4.340 0.006 0.000 0.233 66 L C 2.062 178.906 176.870 -0.042 0.000 1.156 66 L CA 0.911 55.723 54.840 -0.047 0.000 0.866 66 L CB -0.062 41.962 42.059 -0.058 0.000 0.980 66 L HN -0.060 nan 8.230 nan 0.000 0.448 67 S N -1.495 114.178 115.700 -0.044 0.000 2.441 67 S HA -0.053 4.420 4.470 0.006 0.000 0.224 67 S C 1.505 176.088 174.600 -0.027 0.000 1.043 67 S CA 0.626 58.804 58.200 -0.036 0.000 0.948 67 S CB -0.131 63.046 63.200 -0.039 0.000 0.810 67 S HN 0.503 nan 8.310 nan 0.000 0.504 68 D N 1.301 121.685 120.400 -0.027 0.000 2.269 68 D HA 0.054 4.697 4.640 0.006 0.000 0.208 68 D C 1.720 178.009 176.300 -0.018 0.000 0.963 68 D CA 0.472 54.460 54.000 -0.021 0.000 0.864 68 D CB -0.120 40.668 40.800 -0.021 0.000 0.936 68 D HN 0.304 nan 8.370 nan 0.000 0.505 69 R N 0.660 121.148 120.500 -0.020 0.000 2.276 69 R HA 0.042 4.385 4.340 0.006 0.000 0.196 69 R C 0.614 176.905 176.300 -0.015 0.000 0.961 69 R CA 0.410 56.500 56.100 -0.016 0.000 1.024 69 R CB 0.147 30.437 30.300 -0.017 0.000 0.940 69 R HN 0.196 nan 8.270 nan 0.000 0.480 70 D N -0.318 120.072 120.400 -0.016 0.000 2.417 70 D HA -0.015 4.629 4.640 0.006 0.000 0.207 70 D C 0.612 176.904 176.300 -0.012 0.000 1.075 70 D CA 0.385 54.377 54.000 -0.014 0.000 0.851 70 D CB 0.305 41.095 40.800 -0.016 0.000 0.976 70 D HN 0.052 nan 8.370 nan 0.000 0.505 71 D N 0.510 120.902 120.400 -0.013 0.000 2.348 71 D HA -0.029 4.614 4.640 0.006 0.000 0.211 71 D C 1.605 177.899 176.300 -0.010 0.000 0.998 71 D CA 0.479 54.472 54.000 -0.011 0.000 0.873 71 D CB 0.504 41.297 40.800 -0.012 0.000 0.925 71 D HN 0.124 nan 8.370 nan 0.000 0.524 72 E N -0.893 119.301 120.200 -0.010 0.000 2.431 72 E HA 0.040 4.394 4.350 0.006 0.000 0.200 72 E C 1.243 177.839 176.600 -0.008 0.000 0.995 72 E CA 0.118 56.513 56.400 -0.009 0.000 0.915 72 E CB 0.583 30.278 29.700 -0.009 0.000 0.930 72 E HN 0.012 nan 8.360 nan 0.000 0.496 73 V N 1.207 121.116 119.914 -0.008 0.000 3.306 73 V HA -0.043 4.080 4.120 0.006 0.000 0.264 73 V C 1.882 177.973 176.094 -0.006 0.000 1.149 73 V CA 0.865 63.161 62.300 -0.007 0.000 1.143 73 V CB -0.032 31.786 31.823 -0.007 0.000 0.767 73 V HN 0.107 nan 8.190 nan 0.000 0.476 74 K N 0.190 120.586 120.400 -0.007 0.000 2.063 74 K HA 0.108 4.432 4.320 0.006 0.000 0.204 74 K C 2.200 178.797 176.600 -0.005 0.000 1.039 74 K CA 0.703 56.986 56.287 -0.006 0.000 0.957 74 K CB -0.236 32.260 32.500 -0.006 0.000 0.764 74 K HN 0.304 nan 8.250 nan 0.000 0.447 75 R N 1.010 121.507 120.500 -0.006 0.000 2.148 75 R HA -0.115 4.228 4.340 0.006 0.000 0.230 75 R C 2.510 178.807 176.300 -0.004 0.000 1.120 75 R CA 1.756 57.853 56.100 -0.005 0.000 0.902 75 R CB -0.931 29.365 30.300 -0.005 0.000 0.839 75 R HN 0.096 nan 8.270 nan 0.000 0.431 76 L N 0.460 121.680 121.223 -0.005 0.000 2.010 76 L HA -0.295 4.048 4.340 0.006 0.000 0.219 76 L C 2.745 179.613 176.870 -0.004 0.000 1.077 76 L CA 1.495 56.333 54.840 -0.004 0.000 0.773 76 L CB -0.706 41.350 42.059 -0.004 0.000 0.892 76 L HN 0.279 nan 8.230 nan 0.000 0.436 77 R N 0.102 120.600 120.500 -0.004 0.000 2.091 77 R HA -0.197 4.147 4.340 0.006 0.000 0.238 77 R C 2.071 178.369 176.300 -0.003 0.000 1.136 77 R CA 1.458 57.556 56.100 -0.003 0.000 0.959 77 R CB -0.587 29.710 30.300 -0.004 0.000 0.856 77 R HN 0.528 nan 8.270 nan 0.000 0.437 78 E N 0.704 120.902 120.200 -0.003 0.000 2.153 78 E HA -0.159 4.194 4.350 0.006 0.000 0.194 78 E C 0.341 176.939 176.600 -0.003 0.000 0.988 78 E CA 1.161 57.559 56.400 -0.003 0.000 0.811 78 E CB 0.150 29.848 29.700 -0.003 0.000 0.746 78 E HN 0.237 nan 8.360 nan 0.000 0.466 79 D N -0.092 120.306 120.400 -0.003 0.000 2.340 79 D HA 0.023 4.667 4.640 0.006 0.000 0.217 79 D C 1.137 177.436 176.300 -0.002 0.000 1.081 79 D CA 0.034 54.033 54.000 -0.003 0.000 0.842 79 D CB 0.569 41.367 40.800 -0.003 0.000 0.934 79 D HN 0.249 nan 8.370 nan 0.000 0.511 80 I N 0.339 120.907 120.570 -0.003 0.000 3.854 80 I HA 0.104 4.277 4.170 0.006 0.000 0.312 80 I C 1.996 178.112 176.117 -0.002 0.000 1.273 80 I CA 0.311 61.609 61.300 -0.002 0.000 1.298 80 I CB -0.090 37.909 38.000 -0.002 0.000 1.071 80 I HN -0.151 nan 8.210 nan 0.000 0.428 81 A N 0.338 123.156 122.820 -0.002 0.000 1.956 81 A HA -0.050 4.274 4.320 0.006 0.000 0.212 81 A C 2.145 179.728 177.584 -0.002 0.000 1.188 81 A CA 0.460 52.496 52.037 -0.002 0.000 0.675 81 A CB -0.127 18.872 19.000 -0.002 0.000 0.845 81 A HN 0.201 nan 8.150 nan 0.000 0.455 82 K N -0.306 120.093 120.400 -0.002 0.000 2.487 82 K HA -0.007 4.317 4.320 0.006 0.000 0.192 82 K C 1.208 177.807 176.600 -0.002 0.000 1.027 82 K CA 0.903 57.189 56.287 -0.002 0.000 1.054 82 K CB 0.113 32.611 32.500 -0.002 0.000 0.824 82 K HN 0.358 nan 8.250 nan 0.000 0.510 83 E N -0.286 119.913 120.200 -0.002 0.000 2.473 83 E HA 0.084 4.438 4.350 0.006 0.000 0.204 83 E C 0.686 177.285 176.600 -0.002 0.000 0.994 83 E CA 0.488 56.887 56.400 -0.002 0.000 0.945 83 E CB 0.313 30.012 29.700 -0.002 0.000 0.990 83 E HN 0.332 nan 8.360 nan 0.000 0.493 84 N N -0.138 118.561 118.700 -0.002 0.000 2.409 84 N HA -0.049 4.694 4.740 0.006 0.000 0.174 84 N C 1.060 176.570 175.510 -0.001 0.000 1.037 84 N CA 0.297 53.346 53.050 -0.001 0.000 0.898 84 N CB 0.262 38.748 38.487 -0.001 0.000 1.010 84 N HN 0.040 nan 8.380 nan 0.000 0.445 85 E N 1.339 121.538 120.200 -0.001 0.000 2.077 85 E HA -0.111 4.242 4.350 0.006 0.000 0.193 85 E C 2.041 178.641 176.600 -0.001 0.000 0.989 85 E CA 0.738 57.137 56.400 -0.001 0.000 0.800 85 E CB -0.144 29.555 29.700 -0.001 0.000 0.746 85 E HN 0.436 nan 8.360 nan 0.000 0.452 86 L N 0.417 121.639 121.223 -0.001 0.000 2.095 86 L HA -0.031 4.313 4.340 0.006 0.000 0.204 86 L C 1.946 178.816 176.870 -0.001 0.000 1.080 86 L CA 0.590 55.430 54.840 -0.001 0.000 0.759 86 L CB -0.264 41.794 42.059 -0.001 0.000 0.914 86 L HN -0.086 nan 8.230 nan 0.000 0.439 87 R N -0.186 120.314 120.500 -0.001 0.000 2.343 87 R HA 0.045 4.388 4.340 0.006 0.000 0.202 87 R C 1.194 177.493 176.300 -0.001 0.000 1.023 87 R CA 0.403 56.502 56.100 -0.001 0.000 1.084 87 R CB -0.896 29.403 30.300 -0.001 0.000 0.956 87 R HN 0.333 nan 8.270 nan 0.000 0.478 88 T N -0.478 114.076 114.554 -0.001 0.000 3.311 88 T HA 0.108 4.461 4.350 0.006 0.000 0.239 88 T C 1.491 176.190 174.700 -0.001 0.000 0.976 88 T CA -0.083 62.017 62.100 -0.001 0.000 1.283 88 T CB 0.453 69.320 68.868 -0.001 0.000 1.113 88 T HN 0.063 nan 8.240 nan 0.000 0.392 89 K N 1.693 122.092 120.400 -0.001 0.000 2.160 89 K HA -0.048 4.275 4.320 0.006 0.000 0.206 89 K C 2.353 178.953 176.600 -0.000 0.000 1.047 89 K CA 1.284 57.571 56.287 -0.001 0.000 0.930 89 K CB -0.204 32.296 32.500 -0.000 0.000 0.720 89 K HN 0.270 nan 8.250 nan 0.000 0.450 90 A N 1.202 124.021 122.820 -0.001 0.000 1.898 90 A HA -0.173 4.151 4.320 0.006 0.000 0.216 90 A C 1.887 179.471 177.584 -0.001 0.000 1.181 90 A CA 1.266 53.303 52.037 -0.001 0.000 0.620 90 A CB -0.258 18.742 19.000 -0.001 0.000 0.819 90 A HN 0.302 nan 8.150 nan 0.000 0.442 91 E N -0.533 119.667 120.200 -0.001 0.000 2.482 91 E HA -0.092 4.262 4.350 0.006 0.000 0.196 91 E C 1.597 178.196 176.600 -0.001 0.000 1.047 91 E CA 0.454 56.853 56.400 -0.001 0.000 0.869 91 E CB 0.048 29.747 29.700 -0.001 0.000 0.836 91 E HN 0.745 nan 8.360 nan 0.000 0.520 92 E N 0.111 120.311 120.200 -0.001 0.000 2.075 92 E HA -0.061 4.293 4.350 0.006 0.000 0.190 92 E C 1.543 178.143 176.600 -0.000 0.000 0.969 92 E CA 0.388 56.787 56.400 -0.000 0.000 0.815 92 E CB 0.156 29.855 29.700 -0.000 0.000 0.776 92 E HN 0.233 nan 8.360 nan 0.000 0.457 93 E N 0.793 120.993 120.200 -0.000 0.000 2.418 93 E HA -0.049 4.304 4.350 0.006 0.000 0.197 93 E C 1.910 178.510 176.600 0.000 0.000 1.026 93 E CA 0.304 56.705 56.400 0.000 0.000 0.862 93 E CB 0.097 29.797 29.700 0.000 0.000 0.799 93 E HN 0.154 nan 8.360 nan 0.000 0.518 94 A N 1.801 124.621 122.820 -0.000 0.000 1.917 94 A HA -0.255 4.068 4.320 0.006 0.000 0.219 94 A C 1.550 179.134 177.584 -0.001 0.000 1.182 94 A CA 2.020 54.056 52.037 -0.001 0.000 0.633 94 A CB -0.296 18.703 19.000 -0.001 0.000 0.819 94 A HN 0.096 nan 8.150 nan 0.000 0.448 95 D N -0.793 119.606 120.400 -0.000 0.000 2.194 95 D HA -0.008 4.636 4.640 0.006 0.000 0.204 95 D C 1.878 178.178 176.300 0.001 0.000 0.964 95 D CA 0.942 54.942 54.000 -0.000 0.000 0.846 95 D CB -0.159 40.641 40.800 -0.000 0.000 0.962 95 D HN 0.466 nan 8.370 nan 0.000 0.490 96 K N -0.087 120.314 120.400 0.001 0.000 2.211 96 K HA -0.121 4.202 4.320 0.006 0.000 0.204 96 K C 1.691 178.292 176.600 0.002 0.000 1.047 96 K CA 0.569 56.857 56.287 0.001 0.000 0.935 96 K CB 0.053 32.554 32.500 0.001 0.000 0.728 96 K HN 0.123 nan 8.250 nan 0.000 0.452 97 L N 1.076 122.300 121.223 0.001 0.000 2.208 97 L HA -0.002 4.342 4.340 0.006 0.000 0.196 97 L C 1.385 178.256 176.870 0.002 0.000 1.130 97 L CA 1.364 56.205 54.840 0.002 0.000 0.791 97 L CB -0.574 41.486 42.059 0.001 0.000 0.969 97 L HN -0.002 nan 8.230 nan 0.000 0.468 98 N N 0.504 119.204 118.700 0.000 0.000 2.182 98 N HA -0.281 4.463 4.740 0.006 0.000 0.192 98 N C 1.521 177.031 175.510 0.000 0.000 1.007 98 N CA 1.595 54.644 53.050 -0.000 0.000 0.873 98 N CB -0.397 38.089 38.487 -0.002 0.000 0.998 98 N HN 0.433 nan 8.380 nan 0.000 0.436 99 K N 0.465 120.866 120.400 0.001 0.000 2.404 99 K HA 0.052 4.375 4.320 0.006 0.000 0.194 99 K C 1.362 177.964 176.600 0.003 0.000 1.023 99 K CA 0.255 56.543 56.287 0.002 0.000 1.094 99 K CB 0.448 32.949 32.500 0.001 0.000 0.841 99 K HN 0.178 nan 8.250 nan 0.000 0.523 100 E N -0.701 119.502 120.200 0.004 0.000 2.419 100 E HA -0.080 4.273 4.350 0.006 0.000 0.197 100 E C 1.650 178.255 176.600 0.007 0.000 0.920 100 E CA 0.510 56.913 56.400 0.005 0.000 1.085 100 E CB 0.329 30.032 29.700 0.005 0.000 1.084 100 E HN 0.097 nan 8.360 nan 0.000 0.490 101 V N 0.254 120.171 119.914 0.006 0.000 2.469 101 V HA -0.162 3.962 4.120 0.006 0.000 0.251 101 V C 2.011 178.111 176.094 0.009 0.000 1.064 101 V CA 2.206 64.511 62.300 0.008 0.000 1.066 101 V CB -0.599 31.228 31.823 0.006 0.000 0.667 101 V HN 0.285 nan 8.190 nan 0.000 0.461 102 E N 0.335 120.539 120.200 0.006 0.000 2.409 102 E HA -0.220 4.134 4.350 0.006 0.000 0.198 102 E C 1.497 178.103 176.600 0.011 0.000 1.024 102 E CA 1.290 57.693 56.400 0.005 0.000 0.861 102 E CB -0.069 29.631 29.700 0.001 0.000 0.788 102 E HN 0.764 nan 8.360 nan 0.000 0.521 103 D N 0.182 120.590 120.400 0.013 0.000 2.201 103 D HA -0.057 4.586 4.640 0.006 0.000 0.209 103 D C 2.155 178.470 176.300 0.024 0.000 0.961 103 D CA 0.374 54.384 54.000 0.018 0.000 0.861 103 D CB -0.130 40.679 40.800 0.014 0.000 0.997 103 D HN 0.253 nan 8.370 nan 0.000 0.486 104 L N 1.396 122.632 121.223 0.022 0.000 2.093 104 L HA -0.133 4.210 4.340 0.006 0.000 0.208 104 L C 2.684 179.576 176.870 0.036 0.000 1.085 104 L CA 1.430 56.285 54.840 0.025 0.000 0.755 104 L CB -0.898 41.172 42.059 0.020 0.000 0.904 104 L HN 0.125 nan 8.230 nan 0.000 0.435 105 T N -1.565 113.009 114.554 0.033 0.000 2.684 105 T HA -0.204 4.149 4.350 0.006 0.000 0.267 105 T C 2.008 176.750 174.700 0.071 0.000 1.036 105 T CA 1.116 63.242 62.100 0.043 0.000 1.148 105 T CB -0.560 68.321 68.868 0.022 0.000 0.863 105 T HN 0.348 nan 8.240 nan 0.000 0.436 106 A N 1.338 124.194 122.820 0.061 0.000 1.877 106 A HA -0.055 4.269 4.320 0.006 0.000 0.216 106 A C 2.712 180.368 177.584 0.120 0.000 1.186 106 A CA 2.059 54.151 52.037 0.091 0.000 0.620 106 A CB -1.279 17.756 19.000 0.058 0.000 0.822 106 A HN 0.479 nan 8.150 nan 0.000 0.443 107 S N -0.927 114.817 115.700 0.075 0.000 2.368 107 S HA -0.131 4.343 4.470 0.006 0.000 0.225 107 S C 1.878 176.513 174.600 0.058 0.000 1.030 107 S CA 1.446 59.679 58.200 0.055 0.000 0.999 107 S CB -0.421 62.799 63.200 0.033 0.000 0.844 107 S HN 0.447 nan 8.310 nan 0.000 0.459 108 L N 0.699 121.965 121.223 0.072 0.000 2.012 108 L HA -0.041 4.302 4.340 0.006 0.000 0.210 108 L C 1.952 178.880 176.870 0.096 0.000 1.073 108 L CA 1.824 56.705 54.840 0.068 0.000 0.748 108 L CB -0.856 41.247 42.059 0.073 0.000 0.891 108 L HN 0.393 nan 8.230 nan 0.000 0.431 109 F N 0.568 120.518 119.950 0.001 0.000 2.065 109 F HA -0.290 4.237 4.527 0.000 0.000 0.298 109 F C 2.311 178.111 175.800 0.000 0.000 1.112 109 F CA 2.143 60.143 58.000 0.000 0.000 1.212 109 F CB -0.663 38.337 39.000 -0.000 0.000 0.975 109 F HN 0.237 nan 8.300 nan 0.000 0.476 110 D N 0.231 120.578 120.400 -0.089 0.000 2.087 110 D HA -0.184 4.460 4.640 0.006 0.000 0.192 110 D C 2.131 178.324 176.300 -0.180 0.000 0.993 110 D CA 1.765 55.657 54.000 -0.179 0.000 0.828 110 D CB -0.384 40.401 40.800 -0.025 0.000 0.968 110 D HN 0.354 nan 8.370 nan 0.000 0.448 111 E N 0.592 120.737 120.200 -0.091 0.000 2.150 111 E HA -0.075 4.278 4.350 0.006 0.000 0.193 111 E C 1.959 178.505 176.600 -0.089 0.000 0.985 111 E CA 0.599 56.956 56.400 -0.073 0.000 0.814 111 E CB -0.279 29.401 29.700 -0.033 0.000 0.752 111 E HN 0.232 nan 8.360 nan 0.000 0.466 112 A N 1.142 123.902 122.820 -0.101 0.000 2.119 112 A HA -0.082 4.242 4.320 0.006 0.000 0.216 112 A C 1.980 179.470 177.584 -0.157 0.000 1.152 112 A CA 0.891 52.874 52.037 -0.089 0.000 0.708 112 A CB -0.227 18.749 19.000 -0.041 0.000 0.805 112 A HN 0.093 nan 8.150 nan 0.000 0.460 113 N N 0.641 119.165 118.700 -0.294 0.000 2.245 113 N HA -0.074 4.670 4.740 0.006 0.000 0.185 113 N C 1.374 176.761 175.510 -0.204 0.000 1.036 113 N CA 1.325 54.165 53.050 -0.350 0.000 0.857 113 N CB -0.495 37.586 38.487 -0.677 0.000 1.015 113 N HN 0.611 nan 8.380 nan 0.000 0.436 114 N N 0.697 119.289 118.700 -0.180 0.000 2.258 114 N HA -0.187 4.556 4.740 0.006 0.000 0.187 114 N C 1.636 177.100 175.510 -0.077 0.000 1.012 114 N CA 0.521 53.505 53.050 -0.109 0.000 0.870 114 N CB -0.006 38.429 38.487 -0.086 0.000 0.977 114 N HN 0.158 nan 8.380 nan 0.000 0.434 115 L N 0.809 121.985 121.223 -0.077 0.000 2.027 115 L HA -0.078 4.265 4.340 0.006 0.000 0.206 115 L C 1.915 178.760 176.870 -0.041 0.000 1.074 115 L CA 1.279 56.090 54.840 -0.049 0.000 0.745 115 L CB -0.250 41.784 42.059 -0.042 0.000 0.898 115 L HN -0.079 nan 8.230 nan 0.000 0.433 116 V N 0.142 120.025 119.914 -0.051 0.000 2.515 116 V HA -0.181 3.942 4.120 0.006 0.000 0.250 116 V C 2.785 178.862 176.094 -0.029 0.000 1.058 116 V CA 1.195 63.474 62.300 -0.034 0.000 1.064 116 V CB -1.609 30.191 31.823 -0.038 0.000 0.675 116 V HN 0.574 nan 8.190 nan 0.000 0.461 117 A N 1.061 123.853 122.820 -0.047 0.000 1.849 117 A HA -0.359 3.964 4.320 0.006 0.000 0.217 117 A C 2.021 179.591 177.584 -0.023 0.000 1.202 117 A CA 2.574 54.587 52.037 -0.041 0.000 0.629 117 A CB -0.905 18.064 19.000 -0.052 0.000 0.834 117 A HN 0.616 nan 8.150 nan 0.000 0.447 118 D N -0.719 119.670 120.400 -0.020 0.000 2.137 118 D HA -0.106 4.538 4.640 0.006 0.000 0.193 118 D C 2.030 178.336 176.300 0.010 0.000 0.993 118 D CA 2.625 56.621 54.000 -0.006 0.000 0.846 118 D CB -0.437 40.357 40.800 -0.010 0.000 0.990 118 D HN 0.430 nan 8.370 nan 0.000 0.448 119 A N 0.124 122.949 122.820 0.009 0.000 2.016 119 A HA -0.265 4.059 4.320 0.006 0.000 0.225 119 A C 1.581 179.194 177.584 0.048 0.000 1.230 119 A CA 1.649 53.699 52.037 0.021 0.000 0.678 119 A CB -0.565 18.443 19.000 0.014 0.000 0.826 119 A HN 0.251 nan 8.150 nan 0.000 0.484 123 K N 0.416 120.885 120.400 0.116 0.000 2.283 123 K HA -0.068 4.255 4.320 0.006 0.000 0.202 123 K C 1.345 177.922 176.600 -0.038 0.000 1.048 123 K CA 1.242 57.550 56.287 0.036 0.000 0.948 123 K CB 0.108 32.611 32.500 0.005 0.000 0.742 123 K HN 0.027 nan 8.250 nan 0.000 0.458 124 Y N -0.779 119.519 120.300 -0.004 0.000 2.479 124 Y HA 0.193 4.747 4.550 0.006 0.000 0.283 124 Y C 2.068 177.966 175.900 -0.003 0.000 1.109 124 Y CA 0.475 58.573 58.100 -0.004 0.000 1.239 124 Y CB -0.082 38.376 38.460 -0.003 0.000 1.108 124 Y HN 0.056 nan 8.280 nan 0.000 0.548 125 A N -0.195 122.716 122.820 0.152 0.000 2.121 125 A HA -0.081 4.243 4.320 0.006 0.000 0.218 125 A C 1.932 179.541 177.584 0.042 0.000 1.154 125 A CA 1.306 53.391 52.037 0.080 0.000 0.679 125 A CB -0.580 18.456 19.000 0.059 0.000 0.795 125 A HN 0.349 nan 8.150 nan 0.000 0.458 126 I N -0.858 119.727 120.570 0.025 0.000 2.810 126 I HA -0.030 4.144 4.170 0.006 0.000 0.262 126 I C 2.028 178.133 176.117 -0.020 0.000 1.131 126 I CA 0.882 62.181 61.300 -0.002 0.000 1.453 126 I CB -1.162 36.830 38.000 -0.013 0.000 1.161 126 I HN 0.411 nan 8.210 nan 0.000 0.444 127 E N 0.648 120.819 120.200 -0.048 0.000 2.208 127 E HA -0.110 4.243 4.350 0.006 0.000 0.193 127 E C 2.099 178.683 176.600 -0.026 0.000 0.988 127 E CA 0.656 57.015 56.400 -0.068 0.000 0.828 127 E CB 0.255 29.861 29.700 -0.156 0.000 0.763 127 E HN 0.246 nan 8.360 nan 0.000 0.478 128 I N 0.999 121.575 120.570 0.010 0.000 2.493 128 I HA -0.194 3.979 4.170 0.006 0.000 0.254 128 I C 1.961 178.087 176.117 0.016 0.000 1.160 128 I CA 1.271 62.589 61.300 0.030 0.000 1.445 128 I CB -0.403 37.632 38.000 0.058 0.000 1.086 128 I HN 0.200 nan 8.210 nan 0.000 0.433 129 L N -0.567 120.661 121.223 0.009 0.000 2.509 129 L HA -0.037 4.307 4.340 0.006 0.000 0.222 129 L C 1.774 178.643 176.870 -0.002 0.000 1.123 129 L CA 0.486 55.329 54.840 0.005 0.000 0.856 129 L CB -0.513 41.548 42.059 0.004 0.000 0.985 129 L HN 0.292 nan 8.230 nan 0.000 0.456 130 N N -0.021 118.674 118.700 -0.009 0.000 2.398 130 N HA -0.064 4.679 4.740 0.006 0.000 0.188 130 N C 1.592 177.096 175.510 -0.010 0.000 1.122 130 N CA 0.098 53.140 53.050 -0.014 0.000 0.866 130 N CB 0.376 38.848 38.487 -0.026 0.000 0.970 130 N HN 0.306 nan 8.380 nan 0.000 0.462 131 K N 0.238 120.636 120.400 -0.003 0.000 2.168 131 K HA 0.124 4.448 4.320 0.006 0.000 0.201 131 K C 1.321 177.922 176.600 0.002 0.000 1.049 131 K CA 0.283 56.570 56.287 0.001 0.000 0.974 131 K CB 0.177 32.682 32.500 0.009 0.000 0.792 131 K HN 0.041 nan 8.250 nan 0.000 0.463 132 R N 1.414 121.916 120.500 0.003 0.000 2.395 132 R HA -0.073 4.271 4.340 0.006 0.000 0.203 132 R C 1.859 178.159 176.300 0.001 0.000 1.076 132 R CA 0.191 56.293 56.100 0.003 0.000 1.059 132 R CB -0.166 30.137 30.300 0.004 0.000 0.860 132 R HN 0.130 nan 8.270 nan 0.000 0.476 133 L N -0.611 120.612 121.223 -0.001 0.000 2.095 133 L HA -0.017 4.327 4.340 0.006 0.000 0.204 133 L C 1.665 178.533 176.870 -0.002 0.000 1.080 133 L CA 1.926 56.764 54.840 -0.003 0.000 0.759 133 L CB -0.508 41.547 42.059 -0.006 0.000 0.914 133 L HN -0.129 nan 8.230 nan 0.000 0.439 134 T N -0.625 113.928 114.554 -0.002 0.000 2.894 134 T HA -0.031 4.323 4.350 0.006 0.000 0.258 134 T C 1.657 176.357 174.700 0.000 0.000 1.043 134 T CA 1.129 63.228 62.100 -0.001 0.000 1.141 134 T CB -0.048 68.819 68.868 -0.001 0.000 0.873 134 T HN 0.387 nan 8.240 nan 0.000 0.449 135 E N 1.156 121.357 120.200 0.001 0.000 2.012 135 E HA -0.163 4.190 4.350 0.006 0.000 0.197 135 E C 2.415 179.016 176.600 0.001 0.000 1.007 135 E CA 0.983 57.384 56.400 0.002 0.000 0.816 135 E CB -0.063 29.639 29.700 0.003 0.000 0.762 135 E HN 0.312 nan 8.360 nan 0.000 0.451 136 Q N -0.030 119.771 119.800 0.001 0.000 2.437 136 Q HA -0.055 4.289 4.340 0.006 0.000 0.210 136 Q C 2.105 178.105 176.000 0.000 0.000 0.972 136 Q CA 0.765 56.568 55.803 0.001 0.000 0.903 136 Q CB 0.105 28.844 28.738 0.001 0.000 0.967 136 Q HN 0.382 nan 8.270 nan 0.000 0.486 137 L N -0.102 121.121 121.223 -0.000 0.000 2.262 137 L HA 0.032 4.376 4.340 0.006 0.000 0.197 137 L C 2.237 179.107 176.870 -0.000 0.000 1.073 137 L CA 0.480 55.319 54.840 -0.001 0.000 0.800 137 L CB -0.251 41.807 42.059 -0.001 0.000 0.987 137 L HN 0.173 nan 8.230 nan 0.000 0.470 138 R N 1.152 121.652 120.500 -0.000 0.000 2.377 138 R HA -0.174 4.170 4.340 0.006 0.000 0.207 138 R C 1.439 177.739 176.300 0.000 0.000 1.075 138 R CA 1.478 57.578 56.100 0.000 0.000 1.035 138 R CB -0.339 29.962 30.300 0.000 0.000 0.857 138 R HN 0.622 nan 8.270 nan 0.000 0.475 139 E N 0.911 121.111 120.200 0.000 0.000 2.256 139 E HA 0.020 4.373 4.350 0.006 0.000 0.198 139 E C 1.229 177.829 176.600 0.000 0.000 0.908 139 E CA -0.243 56.157 56.400 0.001 0.000 0.915 139 E CB 0.033 29.734 29.700 0.001 0.000 0.890 139 E HN 0.225 nan 8.360 nan 0.000 0.484 140 K N 0.615 121.015 120.400 0.000 0.000 2.444 140 K HA 0.115 4.438 4.320 0.006 0.000 0.193 140 K C -0.083 176.517 176.600 -0.000 0.000 1.024 140 K CA 0.050 56.337 56.287 -0.000 0.000 1.077 140 K CB 0.286 32.785 32.500 -0.000 0.000 0.833 140 K HN 0.163 nan 8.250 nan 0.000 0.517 144 L N -0.247 120.976 121.223 -0.000 0.000 2.728 144 L HA 0.270 4.613 4.340 0.006 0.000 0.238 144 L C 1.017 177.886 176.870 -0.000 0.000 1.143 144 L CA 0.889 55.728 54.840 -0.000 0.000 0.937 144 L CB 0.419 42.478 42.059 -0.000 0.000 1.225 144 L HN 0.078 nan 8.230 nan 0.000 0.507 145 D N -1.987 118.413 120.400 -0.000 0.000 2.339 145 D HA 0.004 4.647 4.640 0.006 0.000 0.217 145 D C 1.088 177.388 176.300 -0.000 0.000 1.050 145 D CA 0.761 54.761 54.000 -0.000 0.000 0.856 145 D CB 0.497 41.297 40.800 -0.000 0.000 0.922 145 D HN 0.180 nan 8.370 nan 0.000 0.518 146 T N -0.084 114.470 114.554 -0.000 0.000 3.044 146 T HA 0.119 4.472 4.350 0.006 0.000 0.260 146 T C 1.090 175.790 174.700 -0.000 0.000 1.019 146 T CA -0.318 61.782 62.100 -0.000 0.000 0.921 146 T CB 0.481 69.349 68.868 0.000 0.000 1.053 146 T HN 0.118 nan 8.240 nan 0.000 0.533 147 L N 1.127 122.350 121.223 -0.000 0.000 2.640 147 L HA 0.307 4.651 4.340 0.006 0.000 0.230 147 L C 0.935 177.804 176.870 -0.000 0.000 1.123 147 L CA 0.868 55.708 54.840 -0.000 0.000 0.900 147 L CB -0.320 41.739 42.059 -0.000 0.000 1.146 147 L HN 0.116 nan 8.230 nan 0.000 0.484 148 T N -0.464 114.090 114.554 -0.000 0.000 2.971 148 T HA 0.064 4.417 4.350 0.006 0.000 0.252 148 T C 1.370 176.070 174.700 -0.000 0.000 1.022 148 T CA -0.001 62.099 62.100 -0.000 0.000 0.980 148 T CB 0.740 69.608 68.868 -0.000 0.000 1.044 148 T HN 0.121 nan 8.240 nan 0.000 0.501 149 L N 0.775 121.998 121.223 -0.000 0.000 2.554 149 L HA 0.388 4.731 4.340 0.006 0.000 0.225 149 L C 1.710 178.580 176.870 -0.000 0.000 1.104 149 L CA 1.239 56.078 54.840 -0.000 0.000 0.866 149 L CB -0.055 42.004 42.059 -0.000 0.000 1.047 149 L HN 0.051 nan 8.230 nan 0.000 0.468 150 Q N -1.180 118.620 119.800 -0.000 0.000 2.319 150 Q HA 0.235 4.579 4.340 0.006 0.000 0.202 150 Q C 1.137 177.137 176.000 -0.000 0.000 0.896 150 Q CA 0.243 56.046 55.803 -0.000 0.000 0.942 150 Q CB 0.667 29.405 28.738 -0.000 0.000 1.083 150 Q HN 0.472 nan 8.270 nan 0.000 0.510 151 L N -0.935 120.288 121.223 -0.000 0.000 2.878 151 L HA 0.200 4.543 4.340 0.006 0.000 0.253 151 L C 1.423 178.293 176.870 -0.000 0.000 1.135 151 L CA 0.215 55.054 54.840 -0.000 0.000 0.943 151 L CB 0.555 42.614 42.059 -0.000 0.000 1.307 151 L HN -0.101 nan 8.230 nan 0.000 0.545 152 K N 0.161 120.561 120.400 -0.000 0.000 2.440 152 K HA 0.113 4.436 4.320 0.006 0.000 0.206 152 K C 0.777 177.377 176.600 -0.000 0.000 1.025 152 K CA 0.143 56.430 56.287 -0.000 0.000 1.135 152 K CB 0.364 32.864 32.500 -0.000 0.000 0.856 152 K HN 0.103 nan 8.250 nan 0.000 0.502 153 N N -0.666 118.034 118.700 -0.000 0.000 2.066 153 N HA 0.027 4.771 4.740 0.006 0.000 0.232 153 N C -0.247 175.263 175.510 -0.000 0.000 1.316 153 N CA -0.223 52.827 53.050 -0.000 0.000 0.847 153 N CB 0.317 38.804 38.487 -0.000 0.000 1.165 153 N HN 0.056 nan 8.380 nan 0.000 0.471 154 L N 0.000 121.223 121.223 -0.000 0.000 2.949 154 L HA 0.000 4.344 4.340 0.006 0.000 0.249 154 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 154 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502