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_O 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 0.535 120.734 120.200 -0.000 0.000 2.140 32 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 32 E C 1.718 178.318 176.600 -0.000 0.000 0.973 32 E CA 1.291 57.691 56.400 -0.000 0.000 0.829 32 E CB 0.197 29.897 29.700 -0.000 0.000 0.781 32 E HN 0.458 nan 8.360 nan 0.000 0.466 33 E N 0.277 120.477 120.200 -0.000 0.000 2.463 33 E HA -0.189 4.160 4.350 -0.000 0.000 0.201 33 E C 1.680 178.279 176.600 -0.000 0.000 1.045 33 E CA 1.295 57.695 56.400 -0.000 0.000 0.872 33 E CB -0.011 29.689 29.700 -0.000 0.000 0.797 33 E HN 0.539 nan 8.360 nan 0.000 0.538 34 Q N -0.996 118.804 119.800 -0.000 0.000 2.274 34 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 34 Q C 1.662 177.662 176.000 -0.001 0.000 0.955 34 Q CA 0.326 56.129 55.803 -0.001 0.000 0.859 34 Q CB -0.509 28.229 28.738 -0.001 0.000 0.956 34 Q HN 0.258 nan 8.270 nan 0.000 0.516 35 L N 1.782 123.004 121.223 -0.001 0.000 2.711 35 L HA 0.098 4.438 4.340 -0.000 0.000 0.242 35 L C 1.173 178.043 176.870 -0.000 0.000 1.153 35 L CA 0.710 55.550 54.840 -0.000 0.000 0.898 35 L CB -0.572 41.486 42.059 -0.000 0.000 1.044 35 L HN 0.321 nan 8.230 nan 0.000 0.437 36 N N -0.554 118.146 118.700 -0.000 0.000 2.420 36 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 36 N C 1.701 177.211 175.510 0.000 0.000 1.033 36 N CA 0.734 53.785 53.050 0.000 0.000 0.879 36 N CB 0.213 38.700 38.487 0.000 0.000 1.071 36 N HN 0.338 nan 8.380 nan 0.000 0.437 37 K N 0.943 121.343 120.400 0.000 0.000 2.097 37 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 37 K C 1.888 178.488 176.600 -0.000 0.000 1.050 37 K CA 1.006 57.293 56.287 0.000 0.000 0.938 37 K CB 0.055 32.555 32.500 -0.000 0.000 0.718 37 K HN -0.061 nan 8.250 nan 0.000 0.442 38 S N 1.422 117.121 115.700 -0.001 0.000 2.359 38 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 38 S C 1.828 176.428 174.600 -0.001 0.000 1.039 38 S CA 1.472 59.672 58.200 -0.001 0.000 1.042 38 S CB -0.321 62.878 63.200 -0.001 0.000 0.915 38 S HN 0.211 nan 8.310 nan 0.000 0.439 39 L N 1.748 122.970 121.223 -0.000 0.000 2.027 39 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 39 L C 2.242 179.112 176.870 0.001 0.000 1.074 39 L CA 1.634 56.474 54.840 0.000 0.000 0.745 39 L CB -0.552 41.507 42.059 0.000 0.000 0.898 39 L HN 0.063 nan 8.230 nan 0.000 0.433 40 K N -0.890 119.511 120.400 0.001 0.000 2.218 40 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 40 K C 1.894 178.495 176.600 0.001 0.000 1.046 40 K CA 1.743 58.031 56.287 0.001 0.000 0.933 40 K CB -0.768 31.732 32.500 0.001 0.000 0.728 40 K HN 0.408 nan 8.250 nan 0.000 0.454 41 T N 1.055 115.609 114.554 0.001 0.000 3.009 41 T HA 0.135 4.485 4.350 -0.000 0.000 0.258 41 T C 2.052 176.752 174.700 -0.000 0.000 1.063 41 T CA 0.269 62.369 62.100 0.000 0.000 1.139 41 T CB 0.042 68.910 68.868 -0.001 0.000 0.890 41 T HN 0.080 nan 8.240 nan 0.000 0.471 42 I N 1.727 122.297 120.570 -0.000 0.000 2.226 42 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 42 I C 2.898 179.015 176.117 0.000 0.000 1.100 42 I CA 1.078 62.378 61.300 -0.001 0.000 1.374 42 I CB -0.390 37.609 38.000 -0.001 0.000 1.057 42 I HN 0.192 nan 8.210 nan 0.000 0.413 43 A N -0.367 122.454 122.820 0.001 0.000 1.969 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 43 A C 2.441 180.028 177.584 0.004 0.000 1.169 43 A CA 1.851 53.890 52.037 0.003 0.000 0.635 43 A CB -0.637 18.365 19.000 0.003 0.000 0.810 43 A HN 0.382 nan 8.150 nan 0.000 0.445 44 S N -0.750 114.952 115.700 0.003 0.000 2.474 44 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 44 S C 1.939 176.542 174.600 0.004 0.000 0.997 44 S CA 1.526 59.728 58.200 0.005 0.000 0.949 44 S CB -0.316 62.886 63.200 0.003 0.000 0.766 44 S HN 0.715 nan 8.310 nan 0.000 0.517 45 Q N 0.068 119.870 119.800 0.002 0.000 2.259 45 Q HA 0.090 4.430 4.340 -0.000 0.000 0.201 45 Q C 2.199 178.199 176.000 0.000 0.000 0.938 45 Q CA 0.659 56.461 55.803 -0.001 0.000 0.872 45 Q CB -0.123 28.612 28.738 -0.005 0.000 0.971 45 Q HN 0.491 nan 8.270 nan 0.000 0.494 46 K N 1.341 121.743 120.400 0.003 0.000 1.991 46 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 46 K C 2.140 178.747 176.600 0.011 0.000 1.045 46 K CA 1.048 57.338 56.287 0.005 0.000 0.937 46 K CB -0.200 32.303 32.500 0.005 0.000 0.720 46 K HN 0.098 nan 8.250 nan 0.000 0.438 47 A N 1.249 124.076 122.820 0.012 0.000 1.997 47 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 47 A C 2.268 179.865 177.584 0.022 0.000 1.172 47 A CA 2.216 54.262 52.037 0.016 0.000 0.645 47 A CB -0.784 18.224 19.000 0.012 0.000 0.813 47 A HN 0.575 nan 8.150 nan 0.000 0.454 48 A N -0.140 122.692 122.820 0.020 0.000 1.840 48 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 48 A C 2.131 179.741 177.584 0.044 0.000 1.198 48 A CA 1.362 53.417 52.037 0.029 0.000 0.608 48 A CB -0.575 18.436 19.000 0.018 0.000 0.839 48 A HN 0.471 nan 8.150 nan 0.000 0.443 49 I N -0.392 120.195 120.570 0.027 0.000 2.142 49 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 49 I C 2.459 178.612 176.117 0.061 0.000 1.078 49 I CA 1.819 63.136 61.300 0.030 0.000 1.343 49 I CB -0.488 37.511 38.000 -0.002 0.000 1.046 49 I HN 0.530 nan 8.210 nan 0.000 0.405 50 E N 1.059 121.284 120.200 0.042 0.000 2.394 50 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 50 E C 1.543 178.177 176.600 0.056 0.000 1.029 50 E CA 1.140 57.566 56.400 0.044 0.000 0.855 50 E CB 0.076 29.793 29.700 0.028 0.000 0.770 50 E HN 0.481 nan 8.360 nan 0.000 0.527 51 N N -0.829 117.914 118.700 0.071 0.000 2.428 51 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 51 N C 1.304 176.871 175.510 0.094 0.000 1.028 51 N CA 0.724 53.813 53.050 0.066 0.000 0.877 51 N CB -0.556 37.964 38.487 0.054 0.000 1.064 51 N HN 0.260 nan 8.380 nan 0.000 0.434 52 Y N 2.067 122.362 120.300 -0.008 0.000 2.224 52 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 52 Y C 1.758 177.654 175.900 -0.007 0.000 1.146 52 Y CA 1.235 59.327 58.100 -0.014 0.000 1.182 52 Y CB 0.046 38.493 38.460 -0.022 0.000 0.983 52 Y HN 0.040 nan 8.280 nan 0.000 0.524 53 N N -0.146 118.699 118.700 0.243 0.000 2.381 53 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 53 N C 1.338 176.902 175.510 0.091 0.000 1.025 53 N CA 1.024 54.172 53.050 0.163 0.000 0.888 53 N CB -0.079 38.468 38.487 0.101 0.000 0.965 53 N HN 0.517 nan 8.380 nan 0.000 0.438 54 Q N -0.122 119.716 119.800 0.063 0.000 2.339 54 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 54 Q C 1.933 177.940 176.000 0.012 0.000 0.925 54 Q CA 0.131 55.954 55.803 0.034 0.000 0.898 54 Q CB -0.078 28.677 28.738 0.028 0.000 1.013 54 Q HN 0.258 nan 8.270 nan 0.000 0.504 55 L N 0.959 122.170 121.223 -0.021 0.000 2.102 55 L HA 0.019 4.359 4.340 -0.000 0.000 0.202 55 L C 2.050 178.878 176.870 -0.071 0.000 1.076 55 L CA 1.638 56.440 54.840 -0.062 0.000 0.761 55 L CB -0.250 41.729 42.059 -0.132 0.000 0.921 55 L HN -0.084 nan 8.230 nan 0.000 0.444 56 K N -0.005 120.311 120.400 -0.140 0.000 2.442 56 K HA -0.198 4.122 4.320 -0.000 0.000 0.198 56 K C 1.952 178.592 176.600 0.066 0.000 1.044 56 K CA 1.383 57.611 56.287 -0.097 0.000 0.948 56 K CB -0.086 32.363 32.500 -0.086 0.000 0.762 56 K HN 0.545 nan 8.250 nan 0.000 0.472 57 E N -0.375 119.857 120.200 0.053 0.000 2.230 57 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 57 E C 0.748 177.381 176.600 0.055 0.000 0.987 57 E CA 0.889 57.325 56.400 0.061 0.000 0.841 57 E CB 0.188 29.916 29.700 0.046 0.000 0.783 57 E HN 0.319 nan 8.360 nan 0.000 0.481 58 D N -0.155 120.274 120.400 0.049 0.000 2.149 58 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 58 D C 1.525 177.863 176.300 0.063 0.000 0.972 58 D CA 0.740 54.763 54.000 0.039 0.000 0.835 58 D CB -0.414 40.401 40.800 0.025 0.000 0.966 58 D HN 0.270 nan 8.370 nan 0.000 0.476 59 Y N 2.095 122.366 120.300 -0.048 0.000 2.181 59 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 59 Y C 1.861 177.745 175.900 -0.027 0.000 1.146 59 Y CA 1.491 59.564 58.100 -0.046 0.000 1.164 59 Y CB -0.152 38.266 38.460 -0.070 0.000 0.982 59 Y HN -0.140 nan 8.280 nan 0.000 0.515 60 N N -0.262 118.511 118.700 0.121 0.000 2.013 60 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 60 N C 1.819 177.293 175.510 -0.059 0.000 1.051 60 N CA 2.384 55.449 53.050 0.025 0.000 0.851 60 N CB -1.123 37.406 38.487 0.070 0.000 1.044 60 N HN 0.346 nan 8.380 nan 0.000 0.422 61 T N 1.929 116.470 114.554 -0.022 0.000 2.714 61 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 61 T C 1.995 176.655 174.700 -0.065 0.000 1.036 61 T CA 0.940 63.020 62.100 -0.033 0.000 1.148 61 T CB -0.342 68.519 68.868 -0.013 0.000 0.856 61 T HN 0.048 nan 8.240 nan 0.000 0.462 62 L N 0.812 121.978 121.223 -0.096 0.000 2.007 62 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 62 L C 2.478 179.250 176.870 -0.164 0.000 1.073 62 L CA 1.740 56.509 54.840 -0.119 0.000 0.744 62 L CB -0.469 41.516 42.059 -0.123 0.000 0.898 62 L HN 0.058 nan 8.230 nan 0.000 0.435 63 K N -0.775 119.456 120.400 -0.282 0.000 2.228 63 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 63 K C 2.164 178.675 176.600 -0.148 0.000 1.045 63 K CA 1.414 57.540 56.287 -0.269 0.000 0.931 63 K CB 0.032 32.296 32.500 -0.394 0.000 0.727 63 K HN 0.264 nan 8.250 nan 0.000 0.458 64 R N 0.311 120.742 120.500 -0.116 0.000 2.061 64 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 64 R C 2.263 178.528 176.300 -0.058 0.000 1.140 64 R CA 1.698 57.757 56.100 -0.070 0.000 0.940 64 R CB -0.225 30.045 30.300 -0.051 0.000 0.839 64 R HN 0.274 nan 8.270 nan 0.000 0.429 65 E N 0.675 120.841 120.200 -0.058 0.000 2.070 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 65 E C 2.006 178.578 176.600 -0.046 0.000 1.004 65 E CA 1.311 57.684 56.400 -0.045 0.000 0.805 65 E CB -0.206 29.469 29.700 -0.042 0.000 0.744 65 E HN 0.094 nan 8.360 nan 0.000 0.451 66 L N 0.797 121.983 121.223 -0.061 0.000 2.042 66 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 66 L C 2.281 179.122 176.870 -0.047 0.000 1.076 66 L CA 1.796 56.602 54.840 -0.056 0.000 0.749 66 L CB -0.454 41.561 42.059 -0.074 0.000 0.893 66 L HN -0.044 nan 8.230 nan 0.000 0.432 67 S N -1.696 113.972 115.700 -0.053 0.000 2.603 67 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 67 S C 1.210 175.792 174.600 -0.030 0.000 0.972 67 S CA 1.085 59.261 58.200 -0.040 0.000 0.935 67 S CB -0.388 62.786 63.200 -0.043 0.000 0.769 67 S HN 0.597 nan 8.310 nan 0.000 0.536 68 D N 0.148 120.530 120.400 -0.030 0.000 2.514 68 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 68 D C 2.086 178.373 176.300 -0.020 0.000 1.036 68 D CA 0.100 54.086 54.000 -0.023 0.000 0.911 68 D CB 0.066 40.852 40.800 -0.023 0.000 1.145 68 D HN 0.058 nan 8.370 nan 0.000 0.495 69 R N 1.083 121.569 120.500 -0.023 0.000 2.120 69 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 69 R C 0.973 177.262 176.300 -0.017 0.000 1.123 69 R CA 0.873 56.962 56.100 -0.019 0.000 0.975 69 R CB -0.424 29.864 30.300 -0.021 0.000 0.866 69 R HN 0.304 nan 8.270 nan 0.000 0.446 70 D N 0.634 121.023 120.400 -0.019 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 70 D C 1.330 177.623 176.300 -0.013 0.000 0.978 70 D CA 0.868 54.858 54.000 -0.015 0.000 0.833 70 D CB -0.068 40.722 40.800 -0.017 0.000 0.961 70 D HN 0.174 nan 8.370 nan 0.000 0.470 71 D N 0.728 121.119 120.400 -0.014 0.000 2.117 71 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 71 D C 1.917 178.211 176.300 -0.010 0.000 0.987 71 D CA 0.724 54.717 54.000 -0.011 0.000 0.829 71 D CB 0.096 40.889 40.800 -0.012 0.000 0.961 71 D HN 0.380 nan 8.370 nan 0.000 0.460 72 E N 0.615 120.809 120.200 -0.011 0.000 2.007 72 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 72 E C 2.217 178.812 176.600 -0.008 0.000 0.999 72 E CA 0.895 57.290 56.400 -0.009 0.000 0.811 72 E CB 0.031 29.725 29.700 -0.010 0.000 0.762 72 E HN -0.080 nan 8.360 nan 0.000 0.450 73 V N 1.946 121.854 119.914 -0.009 0.000 2.453 73 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 73 V C 2.523 178.613 176.094 -0.007 0.000 1.068 73 V CA 2.193 64.488 62.300 -0.008 0.000 1.070 73 V CB -0.663 31.155 31.823 -0.008 0.000 0.664 73 V HN 0.348 nan 8.190 nan 0.000 0.461 74 K N 0.334 120.730 120.400 -0.007 0.000 2.009 74 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 74 K C 2.362 178.959 176.600 -0.005 0.000 1.049 74 K CA 1.837 58.120 56.287 -0.006 0.000 0.929 74 K CB -0.167 32.329 32.500 -0.007 0.000 0.714 74 K HN 0.400 nan 8.250 nan 0.000 0.440 75 R N 0.469 120.966 120.500 -0.006 0.000 2.092 75 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 75 R C 2.476 178.773 176.300 -0.005 0.000 1.119 75 R CA 1.182 57.279 56.100 -0.005 0.000 0.970 75 R CB -0.308 29.989 30.300 -0.005 0.000 0.864 75 R HN 0.248 nan 8.270 nan 0.000 0.440 76 L N 0.382 121.602 121.223 -0.005 0.000 2.083 76 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 76 L C 2.541 179.409 176.870 -0.004 0.000 1.083 76 L CA 1.158 55.995 54.840 -0.005 0.000 0.752 76 L CB -0.397 41.659 42.059 -0.005 0.000 0.899 76 L HN 0.145 nan 8.230 nan 0.000 0.433 77 R N 0.356 120.854 120.500 -0.004 0.000 2.092 77 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 77 R C 2.014 178.312 176.300 -0.003 0.000 1.119 77 R CA 1.122 57.220 56.100 -0.004 0.000 0.970 77 R CB -0.328 29.970 30.300 -0.004 0.000 0.864 77 R HN 0.541 nan 8.270 nan 0.000 0.440 78 E N 0.383 120.581 120.200 -0.003 0.000 2.076 78 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 78 E C 1.239 177.837 176.600 -0.003 0.000 0.979 78 E CA 0.905 57.304 56.400 -0.003 0.000 0.807 78 E CB -0.036 29.662 29.700 -0.003 0.000 0.761 78 E HN 0.258 nan 8.360 nan 0.000 0.454 79 D N 0.545 120.943 120.400 -0.003 0.000 2.264 79 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 79 D C 1.584 177.882 176.300 -0.003 0.000 0.966 79 D CA 0.562 54.560 54.000 -0.003 0.000 0.864 79 D CB 0.135 40.933 40.800 -0.003 0.000 0.933 79 D HN 0.081 nan 8.370 nan 0.000 0.499 80 I N 0.410 120.978 120.570 -0.003 0.000 2.617 80 I HA -0.059 4.111 4.170 -0.000 0.000 0.256 80 I C 2.150 178.265 176.117 -0.002 0.000 1.167 80 I CA 0.460 61.758 61.300 -0.003 0.000 1.469 80 I CB -0.872 37.126 38.000 -0.003 0.000 1.098 80 I HN -0.067 nan 8.210 nan 0.000 0.436 81 A N 1.033 123.852 122.820 -0.002 0.000 1.825 81 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 81 A C 2.180 179.762 177.584 -0.002 0.000 1.206 81 A CA 1.141 53.177 52.037 -0.002 0.000 0.609 81 A CB -0.634 18.364 19.000 -0.002 0.000 0.851 81 A HN 0.239 nan 8.150 nan 0.000 0.445 82 K N -0.522 119.877 120.400 -0.002 0.000 2.520 82 K HA -0.183 4.137 4.320 -0.000 0.000 0.197 82 K C 1.706 178.305 176.600 -0.002 0.000 1.044 82 K CA 1.333 57.619 56.287 -0.002 0.000 0.938 82 K CB 0.007 32.506 32.500 -0.002 0.000 0.767 82 K HN 0.508 nan 8.250 nan 0.000 0.481 83 E N 0.791 120.990 120.200 -0.002 0.000 2.099 83 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 83 E C 1.411 178.010 176.600 -0.002 0.000 0.962 83 E CA 0.902 57.300 56.400 -0.002 0.000 0.826 83 E CB 0.070 29.769 29.700 -0.002 0.000 0.788 83 E HN 0.169 nan 8.360 nan 0.000 0.461 84 N N 1.253 119.952 118.700 -0.002 0.000 2.166 84 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 84 N C 1.499 177.008 175.510 -0.002 0.000 1.019 84 N CA 0.942 53.991 53.050 -0.002 0.000 0.856 84 N CB -0.138 38.348 38.487 -0.002 0.000 0.993 84 N HN 0.258 nan 8.380 nan 0.000 0.426 85 E N 1.224 121.423 120.200 -0.002 0.000 2.033 85 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 85 E C 2.217 178.817 176.600 -0.001 0.000 1.011 85 E CA 0.876 57.275 56.400 -0.001 0.000 0.815 85 E CB -0.376 29.323 29.700 -0.001 0.000 0.755 85 E HN 0.389 nan 8.360 nan 0.000 0.451 86 L N 0.429 121.651 121.223 -0.001 0.000 2.141 86 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 86 L C 2.279 179.148 176.870 -0.001 0.000 1.094 86 L CA 0.666 55.505 54.840 -0.001 0.000 0.763 86 L CB -0.322 41.736 42.059 -0.001 0.000 0.908 86 L HN -0.045 nan 8.230 nan 0.000 0.437 87 R N -0.480 120.019 120.500 -0.001 0.000 2.339 87 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 87 R C 1.754 178.053 176.300 -0.002 0.000 1.018 87 R CA 0.615 56.714 56.100 -0.002 0.000 1.036 87 R CB -0.732 29.567 30.300 -0.002 0.000 0.899 87 R HN 0.323 nan 8.270 nan 0.000 0.473 88 T N 0.132 114.685 114.554 -0.001 0.000 2.988 88 T HA 0.079 4.429 4.350 -0.000 0.000 0.240 88 T C 1.660 176.359 174.700 -0.001 0.000 1.014 88 T CA 0.291 62.390 62.100 -0.001 0.000 1.155 88 T CB 0.323 69.190 68.868 -0.001 0.000 0.872 88 T HN 0.129 nan 8.240 nan 0.000 0.440 89 K N 1.463 121.862 120.400 -0.001 0.000 2.089 89 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 89 K C 2.488 179.088 176.600 -0.001 0.000 1.048 89 K CA 1.482 57.768 56.287 -0.001 0.000 0.926 89 K CB -0.259 32.240 32.500 -0.001 0.000 0.714 89 K HN 0.265 nan 8.250 nan 0.000 0.448 90 A N 1.203 124.022 122.820 -0.001 0.000 1.872 90 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 90 A C 1.969 179.552 177.584 -0.001 0.000 1.187 90 A CA 1.416 53.452 52.037 -0.001 0.000 0.614 90 A CB -0.416 18.583 19.000 -0.001 0.000 0.826 90 A HN 0.393 nan 8.150 nan 0.000 0.442 91 E N -0.183 120.016 120.200 -0.001 0.000 2.401 91 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 91 E C 1.618 178.217 176.600 -0.001 0.000 1.023 91 E CA 1.151 57.550 56.400 -0.002 0.000 0.859 91 E CB -0.028 29.671 29.700 -0.002 0.000 0.780 91 E HN 0.784 nan 8.360 nan 0.000 0.523 92 E N 0.097 120.296 120.200 -0.001 0.000 2.099 92 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 92 E C 1.154 177.754 176.600 -0.001 0.000 0.962 92 E CA 0.479 56.879 56.400 -0.001 0.000 0.826 92 E CB 0.180 29.880 29.700 -0.001 0.000 0.788 92 E HN 0.245 nan 8.360 nan 0.000 0.461 93 E N 0.158 120.357 120.200 -0.001 0.000 2.403 93 E HA 0.112 4.462 4.350 -0.000 0.000 0.187 93 E C 0.811 177.411 176.600 -0.000 0.000 1.073 93 E CA -0.097 56.303 56.400 -0.000 0.000 0.888 93 E CB 0.604 30.304 29.700 -0.000 0.000 1.035 93 E HN 0.135 nan 8.360 nan 0.000 0.471 94 A N 0.309 123.128 122.820 -0.001 0.000 2.288 94 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 94 A C 1.107 178.691 177.584 -0.001 0.000 1.199 94 A CA 0.151 52.187 52.037 -0.001 0.000 0.891 94 A CB 0.368 19.367 19.000 -0.002 0.000 0.923 94 A HN -0.001 nan 8.150 nan 0.000 0.500 95 D N -0.503 119.897 120.400 -0.001 0.000 2.366 95 D HA 0.095 4.735 4.640 -0.000 0.000 0.205 95 D C 1.817 178.116 176.300 -0.001 0.000 1.022 95 D CA 0.608 54.607 54.000 -0.001 0.000 0.868 95 D CB 0.274 41.073 40.800 -0.001 0.000 0.953 95 D HN 0.360 nan 8.370 nan 0.000 0.514 96 K N 0.099 120.499 120.400 -0.000 0.000 2.044 96 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 96 K C 1.720 178.320 176.600 0.001 0.000 1.049 96 K CA 0.368 56.656 56.287 0.001 0.000 0.945 96 K CB -0.037 32.464 32.500 0.001 0.000 0.724 96 K HN 0.012 nan 8.250 nan 0.000 0.440 97 L N 2.409 123.632 121.223 0.001 0.000 2.079 97 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 97 L C 1.579 178.450 176.870 0.000 0.000 1.081 97 L CA 1.684 56.525 54.840 0.001 0.000 0.752 97 L CB -0.652 41.407 42.059 0.000 0.000 0.896 97 L HN 0.197 nan 8.230 nan 0.000 0.433 98 N N -0.362 118.337 118.700 -0.001 0.000 2.289 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 98 N C 1.643 177.153 175.510 -0.001 0.000 1.016 98 N CA 1.193 54.242 53.050 -0.002 0.000 0.872 98 N CB 0.069 38.554 38.487 -0.003 0.000 0.973 98 N HN 0.531 nan 8.380 nan 0.000 0.433 99 K N 0.857 121.257 120.400 0.001 0.000 2.029 99 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 99 K C 1.840 178.443 176.600 0.005 0.000 1.042 99 K CA 0.516 56.804 56.287 0.002 0.000 0.949 99 K CB -0.059 32.442 32.500 0.003 0.000 0.740 99 K HN 0.108 nan 8.250 nan 0.000 0.442 100 E N 0.783 120.985 120.200 0.004 0.000 2.086 100 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 100 E C 2.047 178.652 176.600 0.007 0.000 1.012 100 E CA 1.607 58.011 56.400 0.006 0.000 0.812 100 E CB -0.057 29.645 29.700 0.005 0.000 0.743 100 E HN 0.040 nan 8.360 nan 0.000 0.453 101 V N 1.128 121.045 119.914 0.005 0.000 2.283 101 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 101 V C 2.409 178.507 176.094 0.007 0.000 1.039 101 V CA 2.092 64.396 62.300 0.006 0.000 1.016 101 V CB -0.589 31.235 31.823 0.002 0.000 0.650 101 V HN 0.332 nan 8.190 nan 0.000 0.449 102 E N 0.907 121.109 120.200 0.004 0.000 2.049 102 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 102 E C 1.770 178.377 176.600 0.012 0.000 1.007 102 E CA 2.382 58.784 56.400 0.003 0.000 0.809 102 E CB -0.590 29.109 29.700 -0.001 0.000 0.749 102 E HN 0.578 nan 8.360 nan 0.000 0.450 103 D N 0.059 120.467 120.400 0.014 0.000 2.149 103 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 103 D C 2.168 178.485 176.300 0.028 0.000 0.972 103 D CA 1.040 55.053 54.000 0.021 0.000 0.835 103 D CB -0.078 40.732 40.800 0.017 0.000 0.966 103 D HN 0.250 nan 8.370 nan 0.000 0.476 104 L N 0.788 122.025 121.223 0.024 0.000 1.970 104 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 104 L C 2.614 179.509 176.870 0.042 0.000 1.071 104 L CA 1.352 56.208 54.840 0.027 0.000 0.751 104 L CB -1.021 41.050 42.059 0.021 0.000 0.889 104 L HN 0.045 nan 8.230 nan 0.000 0.432 105 T N 0.016 114.594 114.554 0.040 0.000 2.653 105 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 105 T C 1.933 176.694 174.700 0.101 0.000 1.035 105 T CA 1.627 63.761 62.100 0.057 0.000 1.154 105 T CB -0.313 68.571 68.868 0.027 0.000 0.862 105 T HN 0.505 nan 8.240 nan 0.000 0.441 106 A N 1.055 123.925 122.820 0.083 0.000 1.873 106 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 106 A C 2.632 180.306 177.584 0.149 0.000 1.193 106 A CA 2.310 54.422 52.037 0.124 0.000 0.629 106 A CB -0.970 18.076 19.000 0.077 0.000 0.826 106 A HN 0.471 nan 8.150 nan 0.000 0.447 107 S N -0.964 114.787 115.700 0.085 0.000 2.406 107 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 107 S C 1.751 176.381 174.600 0.051 0.000 1.020 107 S CA 1.209 59.442 58.200 0.054 0.000 0.965 107 S CB -0.272 62.947 63.200 0.032 0.000 0.798 107 S HN 0.440 nan 8.310 nan 0.000 0.488 108 L N 0.776 122.043 121.223 0.074 0.000 2.313 108 L HA 0.161 4.501 4.340 -0.000 0.000 0.214 108 L C 1.677 178.610 176.870 0.106 0.000 1.119 108 L CA 1.178 56.059 54.840 0.067 0.000 0.809 108 L CB -0.570 41.529 42.059 0.066 0.000 0.933 108 L HN 0.299 nan 8.230 nan 0.000 0.449 109 F N 0.387 120.336 119.950 -0.001 0.000 2.074 109 F HA -0.122 4.405 4.527 -0.000 0.000 0.293 109 F C 2.115 177.913 175.800 -0.002 0.000 1.116 109 F CA 1.739 59.738 58.000 -0.001 0.000 1.212 109 F CB -0.634 38.365 39.000 -0.002 0.000 0.998 109 F HN 0.139 nan 8.300 nan 0.000 0.471 110 D N 0.058 120.291 120.400 -0.279 0.000 2.310 110 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 110 D C 1.874 178.042 176.300 -0.220 0.000 0.965 110 D CA 1.142 54.920 54.000 -0.369 0.000 0.879 110 D CB -0.104 40.619 40.800 -0.129 0.000 0.921 110 D HN 0.446 nan 8.370 nan 0.000 0.510 111 E N 1.253 121.377 120.200 -0.125 0.000 2.051 111 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 111 E C 1.900 178.447 176.600 -0.088 0.000 0.979 111 E CA 0.989 57.343 56.400 -0.077 0.000 0.803 111 E CB -0.104 29.578 29.700 -0.030 0.000 0.761 111 E HN 0.105 nan 8.360 nan 0.000 0.451 112 A N 1.500 124.264 122.820 -0.094 0.000 1.844 112 A HA -0.309 4.011 4.320 -0.000 0.000 0.214 112 A C 1.863 179.382 177.584 -0.109 0.000 1.217 112 A CA 2.104 54.095 52.037 -0.076 0.000 0.644 112 A CB -1.295 17.675 19.000 -0.051 0.000 0.850 112 A HN 0.428 nan 8.150 nan 0.000 0.456 113 N N 0.822 119.415 118.700 -0.180 0.000 2.271 113 N HA -0.323 4.417 4.740 -0.000 0.000 0.192 113 N C 1.257 176.697 175.510 -0.116 0.000 0.906 113 N CA 2.115 55.059 53.050 -0.175 0.000 0.920 113 N CB -1.102 37.210 38.487 -0.291 0.000 1.064 113 N HN 0.606 nan 8.380 nan 0.000 0.752 114 N N 1.003 119.636 118.700 -0.113 0.000 2.132 114 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 114 N C 1.951 177.427 175.510 -0.056 0.000 1.015 114 N CA 0.608 53.611 53.050 -0.078 0.000 0.864 114 N CB -0.563 37.883 38.487 -0.068 0.000 1.006 114 N HN 0.363 nan 8.380 nan 0.000 0.430 115 L N 0.057 121.250 121.223 -0.051 0.000 1.961 115 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 115 L C 2.101 178.954 176.870 -0.028 0.000 1.072 115 L CA 1.082 55.903 54.840 -0.033 0.000 0.749 115 L CB -0.565 41.479 42.059 -0.026 0.000 0.889 115 L HN 0.014 nan 8.230 nan 0.000 0.432 116 V N 0.010 119.906 119.914 -0.030 0.000 2.407 116 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 116 V C 2.667 178.746 176.094 -0.024 0.000 1.055 116 V CA 1.664 63.953 62.300 -0.019 0.000 1.049 116 V CB -1.124 30.689 31.823 -0.017 0.000 0.662 116 V HN 0.505 nan 8.190 nan 0.000 0.455 117 A N 0.455 123.250 122.820 -0.042 0.000 2.019 117 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 117 A C 1.987 179.544 177.584 -0.045 0.000 1.164 117 A CA 1.967 53.974 52.037 -0.050 0.000 0.644 117 A CB -0.520 18.442 19.000 -0.064 0.000 0.805 117 A HN 0.648 nan 8.150 nan 0.000 0.449 118 D N -1.270 119.109 120.400 -0.034 0.000 2.350 118 D HA 0.318 4.958 4.640 -0.000 0.000 0.213 118 D C 1.527 177.821 176.300 -0.009 0.000 1.031 118 D CA 0.928 54.913 54.000 -0.025 0.000 0.861 118 D CB 0.055 40.841 40.800 -0.024 0.000 0.926 118 D HN 0.255 nan 8.370 nan 0.000 0.520 119 A N -0.042 122.776 122.820 -0.004 0.000 1.924 119 A HA 0.203 4.523 4.320 -0.000 0.000 0.211 119 A C 1.480 179.085 177.584 0.035 0.000 1.198 119 A CA 0.170 52.215 52.037 0.013 0.000 0.657 119 A CB -0.044 18.962 19.000 0.010 0.000 0.852 119 A HN 0.122 nan 8.150 nan 0.000 0.454 123 K N 0.556 121.016 120.400 0.100 0.000 1.963 123 K HA -0.118 4.202 4.320 -0.000 0.000 0.216 123 K C 1.665 178.351 176.600 0.143 0.000 1.045 123 K CA 1.724 58.077 56.287 0.109 0.000 0.954 123 K CB -0.226 32.355 32.500 0.134 0.000 0.732 123 K HN -0.025 nan 8.250 nan 0.000 0.442 124 Y N 0.723 121.021 120.300 -0.004 0.000 2.002 124 Y HA -0.358 4.192 4.550 -0.000 0.000 0.268 124 Y C 2.427 178.325 175.900 -0.003 0.000 1.177 124 Y CA 1.660 59.757 58.100 -0.004 0.000 1.111 124 Y CB -1.096 37.361 38.460 -0.004 0.000 0.952 124 Y HN 0.247 nan 8.280 nan 0.000 0.491 125 A N 0.232 123.166 122.820 0.191 0.000 1.909 125 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 125 A C 2.152 179.771 177.584 0.058 0.000 1.223 125 A CA 2.672 54.767 52.037 0.097 0.000 0.658 125 A CB -1.310 17.728 19.000 0.064 0.000 0.831 125 A HN 0.550 nan 8.150 nan 0.000 0.462 126 I N -1.166 119.433 120.570 0.048 0.000 3.684 126 I HA -0.015 4.155 4.170 -0.000 0.000 0.304 126 I C 1.497 177.620 176.117 0.009 0.000 1.278 126 I CA 0.480 61.794 61.300 0.024 0.000 1.272 126 I CB -0.179 37.833 38.000 0.020 0.000 1.029 126 I HN 0.409 nan 8.210 nan 0.000 0.458 127 E N 0.247 120.448 120.200 0.002 0.000 2.481 127 E HA 0.096 4.446 4.350 -0.000 0.000 0.198 127 E C 1.360 177.937 176.600 -0.039 0.000 1.027 127 E CA 0.152 56.531 56.400 -0.034 0.000 0.900 127 E CB 0.671 30.324 29.700 -0.079 0.000 0.993 127 E HN 0.304 nan 8.360 nan 0.000 0.482 128 I N 0.397 120.962 120.570 -0.008 0.000 3.941 128 I HA -0.020 4.150 4.170 -0.000 0.000 0.321 128 I C 1.498 177.618 176.117 0.005 0.000 1.284 128 I CA 0.547 61.848 61.300 0.001 0.000 1.226 128 I CB 0.442 38.465 38.000 0.037 0.000 1.045 128 I HN 0.063 nan 8.210 nan 0.000 0.420 129 L N -0.219 121.007 121.223 0.006 0.000 2.509 129 L HA 0.085 4.425 4.340 -0.000 0.000 0.222 129 L C 1.696 178.565 176.870 -0.002 0.000 1.123 129 L CA 0.388 55.230 54.840 0.005 0.000 0.856 129 L CB -0.314 41.749 42.059 0.007 0.000 0.985 129 L HN 0.221 nan 8.230 nan 0.000 0.456 130 N N 0.304 118.999 118.700 -0.008 0.000 2.392 130 N HA -0.077 4.663 4.740 -0.000 0.000 0.177 130 N C 1.678 177.179 175.510 -0.015 0.000 1.066 130 N CA 0.477 53.520 53.050 -0.012 0.000 0.895 130 N CB 0.503 38.979 38.487 -0.018 0.000 0.988 130 N HN 0.315 nan 8.380 nan 0.000 0.457 131 K N 1.585 121.976 120.400 -0.015 0.000 2.067 131 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 131 K C 2.054 178.649 176.600 -0.008 0.000 1.048 131 K CA 0.657 56.935 56.287 -0.016 0.000 0.954 131 K CB 0.164 32.654 32.500 -0.017 0.000 0.737 131 K HN 0.109 nan 8.250 nan 0.000 0.444 132 R N 0.153 120.651 120.500 -0.004 0.000 2.093 132 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 132 R C 1.975 178.273 176.300 -0.002 0.000 1.101 132 R CA 0.729 56.828 56.100 -0.001 0.000 0.979 132 R CB -0.616 29.685 30.300 0.003 0.000 0.877 132 R HN 0.069 nan 8.270 nan 0.000 0.441 133 L N 2.545 123.766 121.223 -0.003 0.000 2.633 133 L HA -0.003 4.337 4.340 -0.000 0.000 0.235 133 L C 1.303 178.170 176.870 -0.004 0.000 1.163 133 L CA 1.625 56.464 54.840 -0.003 0.000 0.859 133 L CB -0.060 41.997 42.059 -0.003 0.000 0.973 133 L HN 0.563 nan 8.230 nan 0.000 0.451 134 T N -6.791 107.760 114.554 -0.006 0.000 2.990 134 T HA 0.105 4.455 4.350 -0.000 0.000 0.249 134 T C 1.486 176.183 174.700 -0.005 0.000 1.039 134 T CA 0.028 62.124 62.100 -0.007 0.000 1.036 134 T CB 0.023 68.885 68.868 -0.009 0.000 0.994 134 T HN 0.286 nan 8.240 nan 0.000 0.489 135 E N 1.033 121.230 120.200 -0.004 0.000 2.318 135 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 135 E C 1.949 178.548 176.600 -0.002 0.000 0.998 135 E CA 0.267 56.666 56.400 -0.003 0.000 0.859 135 E CB 0.147 29.846 29.700 -0.002 0.000 0.812 135 E HN 0.401 nan 8.360 nan 0.000 0.492 136 Q N -0.042 119.757 119.800 -0.002 0.000 2.425 136 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 136 Q C 1.679 177.678 176.000 -0.002 0.000 0.933 136 Q CA 0.417 56.219 55.803 -0.001 0.000 0.939 136 Q CB 0.794 29.531 28.738 -0.001 0.000 1.044 136 Q HN 0.274 nan 8.270 nan 0.000 0.513 137 L N -0.644 120.578 121.223 -0.002 0.000 2.609 137 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 137 L C 1.982 178.850 176.870 -0.003 0.000 1.064 137 L CA 0.390 55.228 54.840 -0.003 0.000 0.873 137 L CB 0.190 42.247 42.059 -0.003 0.000 1.139 137 L HN 0.091 nan 8.230 nan 0.000 0.490 138 R N 0.329 120.827 120.500 -0.003 0.000 2.115 138 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 138 R C 0.924 177.222 176.300 -0.002 0.000 1.100 138 R CA 0.838 56.937 56.100 -0.003 0.000 0.980 138 R CB 0.193 30.491 30.300 -0.004 0.000 0.875 138 R HN 0.364 nan 8.270 nan 0.000 0.445 139 E N -0.089 120.110 120.200 -0.002 0.000 2.403 139 E HA -0.043 4.307 4.350 -0.000 0.000 0.187 139 E C 0.920 177.520 176.600 -0.001 0.000 1.073 139 E CA 0.270 56.669 56.400 -0.001 0.000 0.888 139 E CB 0.420 30.119 29.700 -0.001 0.000 1.035 139 E HN 0.102 nan 8.360 nan 0.000 0.471 140 K N 0.122 120.521 120.400 -0.002 0.000 2.562 140 K HA 0.064 4.384 4.320 -0.000 0.000 0.218 140 K C -0.346 176.253 176.600 -0.002 0.000 1.374 140 K CA -0.009 56.277 56.287 -0.001 0.000 0.996 140 K CB 0.769 33.268 32.500 -0.001 0.000 1.127 140 K HN -0.039 nan 8.250 nan 0.000 0.603 144 L N 0.582 121.805 121.223 -0.001 0.000 2.240 144 L HA 0.155 4.495 4.340 -0.000 0.000 0.211 144 L C 1.387 178.257 176.870 -0.001 0.000 1.106 144 L CA 1.910 56.749 54.840 -0.001 0.000 0.793 144 L CB -0.457 41.602 42.059 -0.001 0.000 0.927 144 L HN 0.283 nan 8.230 nan 0.000 0.446 145 D N -1.683 118.716 120.400 -0.001 0.000 2.340 145 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 145 D C 1.347 177.646 176.300 -0.001 0.000 1.039 145 D CA 0.713 54.713 54.000 -0.001 0.000 0.866 145 D CB 0.559 41.359 40.800 -0.001 0.000 0.913 145 D HN 0.343 nan 8.370 nan 0.000 0.523 146 T N 0.441 114.994 114.554 -0.001 0.000 3.000 146 T HA 0.017 4.367 4.350 -0.000 0.000 0.248 146 T C 1.658 176.357 174.700 -0.001 0.000 1.034 146 T CA -0.190 61.910 62.100 -0.001 0.000 1.060 146 T CB 0.538 69.406 68.868 -0.001 0.000 0.983 146 T HN 0.009 nan 8.240 nan 0.000 0.482 147 L N 1.628 122.851 121.223 -0.001 0.000 2.217 147 L HA 0.170 4.510 4.340 -0.000 0.000 0.211 147 L C 1.588 178.457 176.870 -0.001 0.000 1.107 147 L CA 1.549 56.389 54.840 -0.001 0.000 0.783 147 L CB -0.546 41.512 42.059 -0.001 0.000 0.919 147 L HN 0.062 nan 8.230 nan 0.000 0.442 148 T N -0.304 114.250 114.554 -0.001 0.000 3.206 148 T HA 0.161 4.511 4.350 -0.000 0.000 0.253 148 T C 0.999 175.698 174.700 -0.001 0.000 1.042 148 T CA 0.270 62.370 62.100 -0.001 0.000 0.931 148 T CB 0.084 68.951 68.868 -0.001 0.000 1.029 148 T HN 0.159 nan 8.240 nan 0.000 0.564 149 L N 0.060 121.282 121.223 -0.001 0.000 2.920 149 L HA 0.447 4.787 4.340 -0.000 0.000 0.257 149 L C 1.396 178.265 176.870 -0.001 0.000 1.150 149 L CA 0.904 55.744 54.840 -0.001 0.000 0.959 149 L CB 0.335 42.393 42.059 -0.001 0.000 1.321 149 L HN -0.002 nan 8.230 nan 0.000 0.555 150 Q N -1.364 118.436 119.800 -0.000 0.000 2.211 150 Q HA 0.312 4.652 4.340 -0.000 0.000 0.242 150 Q C 1.283 177.283 176.000 -0.000 0.000 0.825 150 Q CA 0.146 55.949 55.803 -0.000 0.000 0.951 150 Q CB 0.943 29.681 28.738 -0.000 0.000 1.130 150 Q HN 0.381 nan 8.270 nan 0.000 0.496 151 L N 0.176 121.399 121.223 -0.000 0.000 2.616 151 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 151 L C 1.605 178.475 176.870 -0.000 0.000 1.110 151 L CA 0.418 55.258 54.840 -0.000 0.000 0.884 151 L CB 0.453 42.511 42.059 -0.000 0.000 1.115 151 L HN -0.025 nan 8.230 nan 0.000 0.481 152 K N -0.013 120.387 120.400 -0.000 0.000 2.414 152 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 152 K C 0.716 177.316 176.600 -0.000 0.000 1.026 152 K CA 0.107 56.394 56.287 -0.000 0.000 1.108 152 K CB 0.394 32.894 32.500 -0.001 0.000 0.855 152 K HN 0.058 nan 8.250 nan 0.000 0.517 153 N N 0.125 118.825 118.700 -0.000 0.000 2.142 153 N HA 0.086 4.826 4.740 -0.000 0.000 0.233 153 N C -1.014 174.496 175.510 -0.000 0.000 1.335 153 N CA -0.283 52.767 53.050 -0.000 0.000 0.837 153 N CB 0.485 38.971 38.487 -0.000 0.000 1.238 153 N HN 0.099 nan 8.380 nan 0.000 0.501 154 L N 0.000 121.223 121.223 -0.000 0.000 2.949 154 L HA 0.000 4.340 4.340 -0.000 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