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 2ao9_1_C DATA FIRST_RESID 14 DATA SEQUENCE MAKLDELKQK LTAKQIQAAY LLVENELMES XXEEKRTQDE MANELGINRT DATA SEQUENCE TLWEWRTKNQ DFIAFKSEVA DSFLAEKREQ VYSKLMQLIL GPQPSVKAMQ DATA SEQUENCE LYMQRFGLLT DKKVIEGDL 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.325 176.300 0.042 0.000 1.140 14 M CA 0.000 55.321 55.300 0.035 0.000 0.988 14 M CB 0.000 32.614 32.600 0.024 0.000 1.302 15 A N 0.740 123.577 122.820 0.028 0.000 1.877 15 A HA -0.133 4.187 4.320 0.000 0.000 0.216 15 A C 1.824 179.428 177.584 0.034 0.000 1.186 15 A CA 2.243 54.296 52.037 0.027 0.000 0.620 15 A CB -0.552 18.458 19.000 0.016 0.000 0.822 15 A HN 0.453 nan 8.150 nan 0.000 0.443 16 K N -0.477 119.941 120.400 0.030 0.000 2.057 16 K HA -0.042 4.278 4.320 0.000 0.000 0.207 16 K C 1.962 178.602 176.600 0.067 0.000 1.049 16 K CA 1.185 57.492 56.287 0.033 0.000 0.931 16 K CB -0.289 32.219 32.500 0.013 0.000 0.714 16 K HN 0.475 nan 8.250 nan 0.000 0.440 17 L N 0.887 122.160 121.223 0.084 0.000 2.012 17 L HA -0.244 4.096 4.340 0.000 0.000 0.210 17 L C 1.839 178.848 176.870 0.232 0.000 1.073 17 L CA 1.602 56.548 54.840 0.177 0.000 0.748 17 L CB -0.387 41.767 42.059 0.159 0.000 0.891 17 L HN 0.218 nan 8.230 nan 0.000 0.431 18 D N -0.730 119.750 120.400 0.134 0.000 2.144 18 D HA -0.203 4.437 4.640 0.000 0.000 0.200 18 D C 2.082 178.408 176.300 0.044 0.000 0.978 18 D CA 0.778 54.829 54.000 0.085 0.000 0.833 18 D CB -0.032 40.802 40.800 0.057 0.000 0.961 18 D HN 0.276 nan 8.370 nan 0.000 0.470 19 E N 0.356 120.584 120.200 0.046 0.000 2.085 19 E HA -0.165 4.185 4.350 0.000 0.000 0.194 19 E C 1.986 178.598 176.600 0.019 0.000 0.994 19 E CA 0.758 57.172 56.400 0.024 0.000 0.801 19 E CB -0.076 29.638 29.700 0.024 0.000 0.743 19 E HN 0.297 nan 8.360 nan 0.000 0.453 20 L N 0.439 121.702 121.223 0.066 0.000 2.179 20 L HA -0.082 4.258 4.340 0.000 0.000 0.208 20 L C 2.794 179.618 176.870 -0.076 0.000 1.096 20 L CA 0.870 55.755 54.840 0.074 0.000 0.779 20 L CB -0.295 41.903 42.059 0.232 0.000 0.922 20 L HN 0.046 nan 8.230 nan 0.000 0.443 21 K N 0.305 120.618 120.400 -0.144 0.000 2.147 21 K HA -0.221 4.099 4.320 0.000 0.000 0.205 21 K C 2.078 178.507 176.600 -0.285 0.000 1.049 21 K CA 1.309 57.313 56.287 -0.472 0.000 0.936 21 K CB 0.058 32.416 32.500 -0.237 0.000 0.722 21 K HN 0.307 nan 8.250 nan 0.000 0.446 22 Q N 0.135 119.850 119.800 -0.143 0.000 2.291 22 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 22 Q C 1.201 177.136 176.000 -0.109 0.000 0.976 22 Q CA 1.323 57.066 55.803 -0.101 0.000 0.875 22 Q CB 0.202 28.906 28.738 -0.056 0.000 0.927 22 Q HN 0.208 nan 8.270 nan 0.000 0.450 23 K N -0.376 119.949 120.400 -0.124 0.000 2.444 23 K HA 0.133 4.453 4.320 0.000 0.000 0.193 23 K C -0.016 176.498 176.600 -0.143 0.000 1.024 23 K CA 0.185 56.407 56.287 -0.107 0.000 1.077 23 K CB 0.469 32.923 32.500 -0.075 0.000 0.833 23 K HN 0.137 nan 8.250 nan 0.000 0.517 24 L N 0.757 121.857 121.223 -0.205 0.000 2.322 24 L HA 0.263 4.603 4.340 0.000 0.000 0.269 24 L C 0.655 177.397 176.870 -0.213 0.000 1.012 24 L CA -1.020 53.676 54.840 -0.240 0.000 0.815 24 L CB 1.668 43.535 42.059 -0.321 0.000 1.295 24 L HN 0.009 nan 8.230 nan 0.000 0.438 25 T N -1.844 112.573 114.554 -0.229 0.000 2.828 25 T HA 0.328 4.678 4.350 0.000 0.000 0.290 25 T C 1.179 175.800 174.700 -0.131 0.000 1.019 25 T CA -0.021 61.982 62.100 -0.163 0.000 1.031 25 T CB 1.517 70.291 68.868 -0.155 0.000 1.001 25 T HN 0.669 nan 8.240 nan 0.000 0.531 26 A N 1.273 124.053 122.820 -0.066 0.000 1.917 26 A HA -0.128 4.192 4.320 0.000 0.000 0.219 26 A C 2.321 179.914 177.584 0.015 0.000 1.182 26 A CA 2.258 54.282 52.037 -0.022 0.000 0.633 26 A CB -1.049 17.952 19.000 0.000 0.000 0.819 26 A HN 0.938 nan 8.150 nan 0.000 0.448 27 K N -0.352 120.064 120.400 0.026 0.000 2.057 27 K HA -0.150 4.170 4.320 0.000 0.000 0.207 27 K C 2.224 178.887 176.600 0.106 0.000 1.049 27 K CA 1.799 58.156 56.287 0.117 0.000 0.931 27 K CB -0.263 32.367 32.500 0.217 0.000 0.714 27 K HN 0.646 nan 8.250 nan 0.000 0.440 28 Q N -0.101 119.579 119.800 -0.200 0.000 2.084 28 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 28 Q C 2.102 178.190 176.000 0.148 0.000 0.978 28 Q CA 1.784 57.405 55.803 -0.304 0.000 0.844 28 Q CB -0.145 28.206 28.738 -0.645 0.000 0.898 28 Q HN 0.344 nan 8.270 nan 0.000 0.426 29 I N 0.605 121.202 120.570 0.045 0.000 2.179 29 I HA -0.341 3.829 4.170 0.000 0.000 0.242 29 I C 2.709 179.061 176.117 0.391 0.000 1.088 29 I CA 1.359 62.751 61.300 0.154 0.000 1.357 29 I CB -0.350 37.661 38.000 0.019 0.000 1.051 29 I HN 0.310 nan 8.210 nan 0.000 0.409 30 Q N 1.068 121.037 119.800 0.283 0.000 2.096 30 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 30 Q C 2.321 178.523 176.000 0.337 0.000 0.982 30 Q CA 2.173 58.149 55.803 0.289 0.000 0.850 30 Q CB -0.142 28.712 28.738 0.194 0.000 0.901 30 Q HN 0.563 nan 8.270 nan 0.000 0.422 31 A N 0.782 123.831 122.820 0.382 0.000 1.877 31 A HA -0.149 4.171 4.320 0.000 0.000 0.216 31 A C 2.307 180.151 177.584 0.432 0.000 1.186 31 A CA 1.843 54.151 52.037 0.452 0.000 0.620 31 A CB -1.068 18.323 19.000 0.652 0.000 0.822 31 A HN 0.585 nan 8.150 nan 0.000 0.443 32 A N -1.410 121.660 122.820 0.416 0.000 1.883 32 A HA -0.125 4.196 4.320 0.000 0.000 0.217 32 A C 2.107 179.640 177.584 -0.085 0.000 1.186 32 A CA 1.648 53.700 52.037 0.026 0.000 0.624 32 A CB -0.886 18.055 19.000 -0.098 0.000 0.822 32 A HN 0.607 nan 8.150 nan 0.000 0.444 33 Y N -1.068 119.280 120.300 0.080 0.000 2.224 33 Y HA -0.153 4.397 4.550 0.000 0.000 0.289 33 Y C 2.265 178.146 175.900 -0.031 0.000 1.146 33 Y CA 1.372 59.477 58.100 0.009 0.000 1.182 33 Y CB -0.282 38.255 38.460 0.129 0.000 0.983 33 Y HN 0.349 nan 8.280 nan 0.000 0.524 34 L N -0.192 121.148 121.223 0.195 0.000 2.046 34 L HA -0.191 4.150 4.340 0.000 0.000 0.208 34 L C 1.977 178.872 176.870 0.043 0.000 1.077 34 L CA 1.627 56.541 54.840 0.124 0.000 0.747 34 L CB -0.781 41.368 42.059 0.149 0.000 0.896 34 L HN 0.200 nan 8.230 nan 0.000 0.432 35 L N -1.855 119.391 121.223 0.039 0.000 2.017 35 L HA -0.213 4.127 4.340 0.000 0.000 0.208 35 L C 2.406 179.201 176.870 -0.126 0.000 1.073 35 L CA 1.135 55.971 54.840 -0.007 0.000 0.745 35 L CB -0.685 41.399 42.059 0.042 0.000 0.894 35 L HN 0.102 nan 8.230 nan 0.000 0.432 36 V N -0.294 119.462 119.914 -0.263 0.000 2.343 36 V HA -0.268 3.852 4.120 0.000 0.000 0.247 36 V C 2.351 178.138 176.094 -0.511 0.000 1.051 36 V CA 1.781 63.792 62.300 -0.483 0.000 1.036 36 V CB -0.505 30.834 31.823 -0.807 0.000 0.654 36 V HN 0.439 nan 8.190 nan 0.000 0.451 37 E N 0.125 120.080 120.200 -0.408 0.000 2.118 37 E HA -0.252 4.098 4.350 0.000 0.000 0.195 37 E C 2.191 178.764 176.600 -0.045 0.000 0.992 37 E CA 1.323 57.636 56.400 -0.144 0.000 0.804 37 E CB -0.312 29.423 29.700 0.058 0.000 0.741 37 E HN 0.632 nan 8.360 nan 0.000 0.458 38 N N 0.187 118.859 118.700 -0.047 0.000 2.205 38 N HA -0.193 4.547 4.740 0.000 0.000 0.186 38 N C 1.476 176.973 175.510 -0.023 0.000 1.015 38 N CA 0.856 53.897 53.050 -0.015 0.000 0.862 38 N CB 0.255 38.739 38.487 -0.005 0.000 0.986 38 N HN 0.141 nan 8.380 nan 0.000 0.429 39 E N 0.069 120.233 120.200 -0.059 0.000 2.201 39 E HA 0.092 4.442 4.350 0.000 0.000 0.193 39 E C 1.286 177.868 176.600 -0.029 0.000 0.957 39 E CA 0.349 56.720 56.400 -0.048 0.000 0.858 39 E CB 0.363 30.019 29.700 -0.074 0.000 0.816 39 E HN 0.373 nan 8.360 nan 0.000 0.475 40 L N 0.063 121.262 121.223 -0.040 0.000 2.906 40 L HA 0.256 4.596 4.340 0.000 0.000 0.255 40 L C 0.096 177.060 176.870 0.157 0.000 1.166 40 L CA -0.048 54.819 54.840 0.045 0.000 0.977 40 L CB 0.555 42.642 42.059 0.046 0.000 1.313 40 L HN -0.096 nan 8.230 nan 0.000 0.549 41 M N 1.328 121.006 119.600 0.129 0.000 2.393 41 M HA 0.299 4.780 4.480 0.000 0.000 0.316 41 M C -0.517 175.834 176.300 0.086 0.000 1.087 41 M CA -0.474 54.917 55.300 0.153 0.000 0.937 41 M CB 2.076 34.814 32.600 0.230 0.000 1.668 41 M HN -0.003 nan 8.290 nan 0.000 0.438 42 E N 2.216 122.458 120.200 0.070 0.000 2.259 42 E HA 0.455 4.806 4.350 0.000 0.000 0.281 42 E C -0.518 176.108 176.600 0.044 0.000 1.037 42 E CA -0.254 56.174 56.400 0.047 0.000 0.854 42 E CB 0.785 30.507 29.700 0.037 0.000 1.051 42 E HN 0.638 nan 8.360 nan 0.000 0.409 47 E N 1.047 121.255 120.200 0.014 0.000 2.340 47 E HA 0.412 4.762 4.350 0.000 0.000 0.273 47 E C -1.083 175.527 176.600 0.015 0.000 0.891 47 E CA -0.733 55.675 56.400 0.013 0.000 0.757 47 E CB 1.937 31.644 29.700 0.012 0.000 1.231 47 E HN 0.116 nan 8.360 nan 0.000 0.439 48 K N 1.138 121.547 120.400 0.015 0.000 2.286 48 K HA 0.182 4.502 4.320 0.000 0.000 0.256 48 K C 0.388 176.998 176.600 0.017 0.000 0.999 48 K CA -0.054 56.243 56.287 0.016 0.000 0.908 48 K CB 0.569 33.077 32.500 0.012 0.000 0.981 48 K HN 0.167 nan 8.250 nan 0.000 0.500 49 R N 0.753 121.265 120.500 0.020 0.000 2.539 49 R HA 0.063 4.403 4.340 0.000 0.000 0.275 49 R C 0.418 176.730 176.300 0.021 0.000 1.077 49 R CA -0.283 55.830 56.100 0.021 0.000 1.097 49 R CB 0.484 30.800 30.300 0.027 0.000 1.018 49 R HN 0.715 nan 8.270 nan 0.000 0.483 50 T N -0.932 113.634 114.554 0.020 0.000 2.816 50 T HA 0.024 4.374 4.350 0.000 0.000 0.282 50 T C 1.254 175.969 174.700 0.025 0.000 0.993 50 T CA -0.825 61.288 62.100 0.020 0.000 0.994 50 T CB 1.042 69.920 68.868 0.015 0.000 1.025 50 T HN 0.407 nan 8.240 nan 0.000 0.529 51 Q N 0.623 120.441 119.800 0.029 0.000 2.096 51 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 51 Q C 1.852 177.865 176.000 0.021 0.000 0.982 51 Q CA 1.895 57.719 55.803 0.035 0.000 0.850 51 Q CB -0.577 28.190 28.738 0.049 0.000 0.901 51 Q HN 0.735 nan 8.270 nan 0.000 0.422 52 D N 0.660 121.067 120.400 0.012 0.000 2.144 52 D HA -0.117 4.523 4.640 0.000 0.000 0.200 52 D C 1.807 178.109 176.300 0.003 0.000 0.978 52 D CA 0.833 54.833 54.000 -0.000 0.000 0.833 52 D CB -0.063 40.734 40.800 -0.005 0.000 0.961 52 D HN 0.387 nan 8.370 nan 0.000 0.470 53 E N -0.128 120.078 120.200 0.010 0.000 2.077 53 E HA -0.112 4.238 4.350 0.000 0.000 0.193 53 E C 2.186 178.799 176.600 0.021 0.000 0.989 53 E CA 0.747 57.156 56.400 0.014 0.000 0.800 53 E CB -0.039 29.672 29.700 0.017 0.000 0.746 53 E HN 0.288 nan 8.360 nan 0.000 0.452 54 M N 0.194 119.811 119.600 0.028 0.000 2.132 54 M HA -0.110 4.370 4.480 0.000 0.000 0.263 54 M C 2.531 178.850 176.300 0.033 0.000 1.065 54 M CA 1.246 56.571 55.300 0.041 0.000 1.122 54 M CB -0.214 32.419 32.600 0.055 0.000 1.365 54 M HN 0.120 nan 8.290 nan 0.000 0.411 55 A N 0.693 123.519 122.820 0.008 0.000 1.908 55 A HA -0.220 4.100 4.320 0.000 0.000 0.218 55 A C 1.917 179.492 177.584 -0.014 0.000 1.181 55 A CA 2.128 54.151 52.037 -0.024 0.000 0.627 55 A CB -1.237 17.731 19.000 -0.053 0.000 0.818 55 A HN 0.642 nan 8.150 nan 0.000 0.445 56 N N -0.730 117.968 118.700 -0.005 0.000 2.120 56 N HA -0.200 4.540 4.740 0.000 0.000 0.188 56 N C 1.886 177.404 175.510 0.014 0.000 1.024 56 N CA 1.440 54.490 53.050 0.000 0.000 0.852 56 N CB -0.162 38.325 38.487 0.001 0.000 1.003 56 N HN 0.690 nan 8.380 nan 0.000 0.424 57 E N 0.497 120.712 120.200 0.024 0.000 2.110 57 E HA -0.118 4.232 4.350 0.000 0.000 0.193 57 E C 1.987 178.615 176.600 0.048 0.000 0.988 57 E CA 0.614 57.036 56.400 0.036 0.000 0.804 57 E CB 0.079 29.805 29.700 0.044 0.000 0.745 57 E HN 0.418 nan 8.360 nan 0.000 0.458 58 L N -0.577 120.678 121.223 0.053 0.000 2.395 58 L HA 0.097 4.437 4.340 0.000 0.000 0.218 58 L C 1.312 178.217 176.870 0.057 0.000 1.130 58 L CA 0.446 55.331 54.840 0.075 0.000 0.826 58 L CB 0.005 42.122 42.059 0.097 0.000 0.941 58 L HN 0.339 nan 8.230 nan 0.000 0.451 59 G N 1.728 110.545 108.800 0.029 0.000 2.272 59 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 59 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 59 G C 0.032 174.933 174.900 0.002 0.000 1.067 59 G CA 0.623 45.733 45.100 0.017 0.000 0.902 59 G HN 0.487 nan 8.290 nan 0.000 0.500 60 I N -3.877 116.672 120.570 -0.034 0.000 3.042 60 I HA 0.655 4.825 4.170 0.000 0.000 0.310 60 I C 0.023 176.068 176.117 -0.120 0.000 1.117 60 I CA -1.728 59.515 61.300 -0.096 0.000 1.003 60 I CB 1.706 39.585 38.000 -0.203 0.000 1.228 60 I HN 0.001 nan 8.210 nan 0.000 0.443 61 N N 1.887 120.499 118.700 -0.147 0.000 2.479 61 N HA 0.092 4.832 4.740 0.000 0.000 0.257 61 N C 1.102 176.520 175.510 -0.154 0.000 1.232 61 N CA -0.278 52.694 53.050 -0.130 0.000 0.920 61 N CB 0.835 39.248 38.487 -0.124 0.000 1.105 61 N HN 0.569 nan 8.380 nan 0.000 0.444 62 R N 1.110 121.547 120.500 -0.105 0.000 2.103 62 R HA -0.151 4.189 4.340 0.000 0.000 0.242 62 R C 1.064 177.316 176.300 -0.080 0.000 1.142 62 R CA 1.987 58.038 56.100 -0.083 0.000 0.960 62 R CB -0.703 29.558 30.300 -0.065 0.000 0.858 62 R HN 0.696 nan 8.270 nan 0.000 0.439 63 T N -0.307 114.187 114.554 -0.100 0.000 2.867 63 T HA -0.110 4.240 4.350 0.000 0.000 0.268 63 T C 1.792 176.445 174.700 -0.078 0.000 1.057 63 T CA 1.834 63.888 62.100 -0.077 0.000 1.136 63 T CB -0.301 68.508 68.868 -0.099 0.000 0.874 63 T HN 0.555 nan 8.240 nan 0.000 0.466 64 T N 1.016 115.425 114.554 -0.243 0.000 2.812 64 T HA 0.039 4.390 4.350 0.000 0.000 0.264 64 T C 1.951 176.129 174.700 -0.870 0.000 1.042 64 T CA 0.497 62.284 62.100 -0.521 0.000 1.140 64 T CB -0.652 67.847 68.868 -0.615 0.000 0.870 64 T HN 0.136 nan 8.240 nan 0.000 0.445 65 L N 0.097 120.931 121.223 -0.649 0.000 2.012 65 L HA 0.078 4.418 4.340 0.000 0.000 0.210 65 L C 2.325 179.080 176.870 -0.192 0.000 1.073 65 L CA 1.702 56.264 54.840 -0.464 0.000 0.748 65 L CB -1.120 40.815 42.059 -0.206 0.000 0.891 65 L HN 0.529 nan 8.230 nan 0.000 0.431 66 W N 0.594 121.758 121.300 -0.227 0.000 2.338 66 W HA -0.207 4.453 4.660 0.000 0.000 0.304 66 W C 2.370 178.835 176.519 -0.091 0.000 1.212 66 W CA 1.924 59.200 57.345 -0.115 0.000 1.264 66 W CB 0.018 29.422 29.460 -0.093 0.000 1.142 66 W HN 0.158 nan 8.180 nan 0.000 0.512 67 E N -0.397 119.862 120.200 0.098 0.000 2.058 67 E HA -0.245 4.105 4.350 0.000 0.000 0.194 67 E C 1.853 178.426 176.600 -0.045 0.000 0.997 67 E CA 1.792 58.197 56.400 0.008 0.000 0.801 67 E CB -1.237 28.517 29.700 0.090 0.000 0.746 67 E HN 0.424 nan 8.360 nan 0.000 0.450 68 W N 1.371 122.494 121.300 -0.294 0.000 2.355 68 W HA -0.053 4.607 4.660 0.000 0.000 0.309 68 W C 2.346 178.637 176.519 -0.381 0.000 1.206 68 W CA 0.475 57.506 57.345 -0.525 0.000 1.284 68 W CB -1.042 27.789 29.460 -1.049 0.000 1.145 68 W HN 0.113 nan 8.180 nan 0.000 0.502 69 R N -0.634 119.830 120.500 -0.061 0.000 2.120 69 R HA -0.122 4.218 4.340 0.000 0.000 0.234 69 R C 2.214 178.452 176.300 -0.103 0.000 1.123 69 R CA 2.075 58.218 56.100 0.072 0.000 0.975 69 R CB -0.676 29.621 30.300 -0.006 0.000 0.866 69 R HN 0.251 nan 8.270 nan 0.000 0.446 70 T N -1.878 112.462 114.554 -0.357 0.000 3.018 70 T HA 0.120 4.470 4.350 0.000 0.000 0.246 70 T C 1.542 176.096 174.700 -0.243 0.000 1.026 70 T CA 0.115 61.958 62.100 -0.428 0.000 1.081 70 T CB 0.415 68.738 68.868 -0.907 0.000 0.970 70 T HN 0.065 nan 8.240 nan 0.000 0.475 71 K N 0.604 120.898 120.400 -0.177 0.000 2.370 71 K HA 0.256 4.576 4.320 0.000 0.000 0.194 71 K C 0.549 177.150 176.600 0.002 0.000 1.070 71 K CA -0.196 56.052 56.287 -0.066 0.000 0.998 71 K CB 0.311 32.793 32.500 -0.030 0.000 0.911 71 K HN 0.145 nan 8.250 nan 0.000 0.533 72 N N 2.260 120.982 118.700 0.036 0.000 2.521 72 N HA 0.015 4.755 4.740 0.000 0.000 0.236 72 N C 0.504 176.073 175.510 0.099 0.000 1.067 72 N CA 0.208 53.298 53.050 0.066 0.000 0.939 72 N CB 1.000 39.520 38.487 0.054 0.000 1.201 72 N HN 0.047 nan 8.380 nan 0.000 0.511 73 Q N 1.584 121.416 119.800 0.053 0.000 2.167 73 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 73 Q C 0.495 176.524 176.000 0.049 0.000 0.970 73 Q CA 1.186 57.015 55.803 0.042 0.000 0.855 73 Q CB 0.186 28.935 28.738 0.018 0.000 0.911 73 Q HN 0.614 nan 8.270 nan 0.000 0.438 74 D N -0.092 120.337 120.400 0.049 0.000 2.117 74 D HA -0.126 4.514 4.640 0.000 0.000 0.198 74 D C 1.663 178.014 176.300 0.084 0.000 0.982 74 D CA 0.600 54.625 54.000 0.041 0.000 0.828 74 D CB -0.354 40.449 40.800 0.004 0.000 0.967 74 D HN 0.169 nan 8.370 nan 0.000 0.464 75 F N 1.511 121.433 119.950 -0.046 0.000 2.075 75 F HA -0.139 4.388 4.527 0.000 0.000 0.297 75 F C 2.219 178.040 175.800 0.035 0.000 1.113 75 F CA 1.119 59.107 58.000 -0.019 0.000 1.218 75 F CB -0.355 38.610 39.000 -0.058 0.000 0.984 75 F HN -0.153 nan 8.300 nan 0.000 0.472 76 I N 0.383 121.004 120.570 0.085 0.000 2.151 76 I HA -0.377 3.794 4.170 0.000 0.000 0.243 76 I C 2.699 178.749 176.117 -0.112 0.000 1.080 76 I CA 1.469 62.746 61.300 -0.039 0.000 1.339 76 I CB -1.010 37.008 38.000 0.030 0.000 1.039 76 I HN 0.270 nan 8.210 nan 0.000 0.409 77 A N 0.377 123.169 122.820 -0.047 0.000 1.902 77 A HA -0.249 4.071 4.320 0.000 0.000 0.217 77 A C 2.236 179.783 177.584 -0.062 0.000 1.181 77 A CA 1.501 53.511 52.037 -0.045 0.000 0.623 77 A CB -0.952 18.046 19.000 -0.004 0.000 0.818 77 A HN 0.454 nan 8.150 nan 0.000 0.443 78 F N 0.719 120.549 119.950 -0.201 0.000 2.102 78 F HA -0.122 4.405 4.527 0.000 0.000 0.298 78 F C 2.173 177.779 175.800 -0.324 0.000 1.105 78 F CA 2.188 60.049 58.000 -0.232 0.000 1.239 78 F CB -0.268 38.593 39.000 -0.231 0.000 0.991 78 F HN 0.211 nan 8.300 nan 0.000 0.474 79 K N -0.206 119.901 120.400 -0.489 0.000 2.063 79 K HA -0.165 4.156 4.320 0.000 0.000 0.208 79 K C 2.265 178.580 176.600 -0.474 0.000 1.048 79 K CA 1.693 57.608 56.287 -0.620 0.000 0.928 79 K CB -0.342 31.760 32.500 -0.663 0.000 0.713 79 K HN 0.253 nan 8.250 nan 0.000 0.442 80 S N 0.916 116.417 115.700 -0.331 0.000 2.368 80 S HA -0.118 4.352 4.470 0.000 0.000 0.225 80 S C 1.623 176.075 174.600 -0.246 0.000 1.030 80 S CA 1.152 59.209 58.200 -0.238 0.000 0.999 80 S CB -0.203 62.903 63.200 -0.157 0.000 0.844 80 S HN 0.344 nan 8.310 nan 0.000 0.459 81 E N 0.813 120.839 120.200 -0.290 0.000 2.077 81 E HA -0.068 4.282 4.350 0.000 0.000 0.193 81 E C 2.269 178.672 176.600 -0.329 0.000 0.989 81 E CA 0.696 56.934 56.400 -0.269 0.000 0.800 81 E CB -0.533 29.018 29.700 -0.248 0.000 0.746 81 E HN 0.329 nan 8.360 nan 0.000 0.452 82 V N 1.597 121.172 119.914 -0.565 0.000 2.295 82 V HA -0.269 3.851 4.120 0.000 0.000 0.246 82 V C 2.478 178.441 176.094 -0.218 0.000 1.049 82 V CA 1.831 63.826 62.300 -0.508 0.000 1.024 82 V CB -0.943 30.306 31.823 -0.957 0.000 0.648 82 V HN 0.250 nan 8.190 nan 0.000 0.447 83 A N -0.036 122.609 122.820 -0.293 0.000 1.917 83 A HA -0.300 4.020 4.320 0.000 0.000 0.219 83 A C 1.984 179.536 177.584 -0.054 0.000 1.182 83 A CA 2.238 54.166 52.037 -0.183 0.000 0.633 83 A CB -0.709 18.173 19.000 -0.196 0.000 0.819 83 A HN 0.555 nan 8.150 nan 0.000 0.448 84 D N -0.684 119.666 120.400 -0.082 0.000 2.123 84 D HA -0.116 4.524 4.640 0.000 0.000 0.196 84 D C 2.280 178.574 176.300 -0.011 0.000 0.992 84 D CA 1.606 55.576 54.000 -0.050 0.000 0.833 84 D CB -0.437 40.320 40.800 -0.071 0.000 0.954 84 D HN 0.417 nan 8.370 nan 0.000 0.455 85 S N -0.768 114.934 115.700 0.004 0.000 2.368 85 S HA -0.145 4.326 4.470 0.000 0.000 0.225 85 S C 1.924 176.543 174.600 0.031 0.000 1.030 85 S CA 0.710 58.918 58.200 0.012 0.000 0.999 85 S CB -0.404 62.806 63.200 0.016 0.000 0.844 85 S HN 0.088 nan 8.310 nan 0.000 0.459 86 F N 1.222 121.125 119.950 -0.078 0.000 2.126 86 F HA -0.012 4.515 4.527 0.000 0.000 0.299 86 F C 2.083 177.848 175.800 -0.057 0.000 1.096 86 F CA 1.118 59.085 58.000 -0.054 0.000 1.255 86 F CB -0.680 38.287 39.000 -0.056 0.000 0.997 86 F HN 0.259 nan 8.300 nan 0.000 0.479 87 L N 0.133 121.427 121.223 0.118 0.000 2.056 87 L HA -0.067 4.274 4.340 0.000 0.000 0.207 87 L C 2.413 179.273 176.870 -0.018 0.000 1.078 87 L CA 1.880 56.740 54.840 0.033 0.000 0.749 87 L CB -1.186 40.877 42.059 0.006 0.000 0.901 87 L HN 0.054 nan 8.230 nan 0.000 0.433 88 A N -0.964 121.838 122.820 -0.030 0.000 1.940 88 A HA -0.253 4.067 4.320 0.000 0.000 0.219 88 A C 2.294 179.824 177.584 -0.089 0.000 1.176 88 A CA 1.808 53.807 52.037 -0.063 0.000 0.631 88 A CB -0.746 18.221 19.000 -0.056 0.000 0.814 88 A HN 0.554 nan 8.150 nan 0.000 0.446 89 E N 0.230 120.375 120.200 -0.091 0.000 2.338 89 E HA -0.150 4.201 4.350 0.000 0.000 0.197 89 E C 0.798 177.334 176.600 -0.107 0.000 1.007 89 E CA 0.714 57.045 56.400 -0.115 0.000 0.849 89 E CB -0.075 29.525 29.700 -0.166 0.000 0.774 89 E HN 0.427 nan 8.360 nan 0.000 0.506 90 K N 0.524 120.870 120.400 -0.090 0.000 2.525 90 K HA -0.033 4.287 4.320 0.000 0.000 0.192 90 K C 1.773 178.287 176.600 -0.143 0.000 1.029 90 K CA -0.014 56.222 56.287 -0.085 0.000 1.029 90 K CB -0.116 32.355 32.500 -0.049 0.000 0.814 90 K HN 0.135 nan 8.250 nan 0.000 0.503 91 R N 2.219 122.592 120.500 -0.212 0.000 2.112 91 R HA -0.191 4.149 4.340 0.000 0.000 0.242 91 R C 2.034 178.031 176.300 -0.505 0.000 1.137 91 R CA 2.133 57.986 56.100 -0.412 0.000 0.944 91 R CB 0.030 30.049 30.300 -0.468 0.000 0.857 91 R HN 0.292 nan 8.270 nan 0.000 0.435 92 E N 0.425 120.452 120.200 -0.288 0.000 2.204 92 E HA -0.235 4.115 4.350 0.000 0.000 0.194 92 E C 1.632 178.210 176.600 -0.036 0.000 0.989 92 E CA 1.262 57.584 56.400 -0.131 0.000 0.824 92 E CB -0.284 29.401 29.700 -0.026 0.000 0.756 92 E HN 0.581 nan 8.360 nan 0.000 0.477 93 Q N 0.680 120.446 119.800 -0.057 0.000 2.119 93 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 93 Q C 2.510 178.518 176.000 0.014 0.000 0.972 93 Q CA 1.554 57.352 55.803 -0.009 0.000 0.847 93 Q CB 0.023 28.751 28.738 -0.016 0.000 0.903 93 Q HN 0.179 nan 8.270 nan 0.000 0.433 94 V N 0.150 120.051 119.914 -0.022 0.000 2.307 94 V HA -0.254 3.866 4.120 0.000 0.000 0.245 94 V C 1.937 178.133 176.094 0.170 0.000 1.045 94 V CA 1.595 63.915 62.300 0.034 0.000 1.024 94 V CB -0.714 31.099 31.823 -0.016 0.000 0.651 94 V HN 0.326 nan 8.190 nan 0.000 0.449 95 Y N 0.375 120.692 120.300 0.030 0.000 2.207 95 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 95 Y C 2.967 178.905 175.900 0.065 0.000 1.156 95 Y CA 1.149 59.282 58.100 0.055 0.000 1.182 95 Y CB -1.277 37.220 38.460 0.062 0.000 0.979 95 Y HN 0.272 nan 8.280 nan 0.000 0.521 96 S N -0.217 115.608 115.700 0.209 0.000 2.370 96 S HA -0.160 4.310 4.470 0.000 0.000 0.226 96 S C 2.137 176.797 174.600 0.101 0.000 1.033 96 S CA 1.263 59.540 58.200 0.129 0.000 1.011 96 S CB -0.001 63.251 63.200 0.086 0.000 0.852 96 S HN 0.251 nan 8.310 nan 0.000 0.457 97 K N 0.991 121.448 120.400 0.095 0.000 2.057 97 K HA 0.042 4.362 4.320 0.000 0.000 0.206 97 K C 2.077 178.725 176.600 0.080 0.000 1.050 97 K CA 0.684 57.015 56.287 0.074 0.000 0.935 97 K CB -1.181 31.356 32.500 0.061 0.000 0.715 97 K HN 0.392 nan 8.250 nan 0.000 0.439 98 L N 1.100 122.391 121.223 0.113 0.000 1.990 98 L HA -0.172 4.168 4.340 0.000 0.000 0.213 98 L C 2.210 179.134 176.870 0.090 0.000 1.072 98 L CA 1.694 56.601 54.840 0.111 0.000 0.755 98 L CB -0.397 41.753 42.059 0.151 0.000 0.889 98 L HN 0.080 nan 8.230 nan 0.000 0.432 99 M N -1.147 118.512 119.600 0.097 0.000 2.159 99 M HA -0.213 4.267 4.480 0.000 0.000 0.263 99 M C 2.278 178.597 176.300 0.031 0.000 1.063 99 M CA 1.577 56.910 55.300 0.056 0.000 1.110 99 M CB -1.197 31.442 32.600 0.065 0.000 1.374 99 M HN 0.429 nan 8.290 nan 0.000 0.411 100 Q N -0.070 119.754 119.800 0.041 0.000 2.084 100 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 100 Q C 2.183 178.195 176.000 0.020 0.000 0.978 100 Q CA 1.103 56.923 55.803 0.027 0.000 0.844 100 Q CB -0.176 28.581 28.738 0.031 0.000 0.898 100 Q HN 0.484 nan 8.270 nan 0.000 0.426 101 L N 0.057 121.296 121.223 0.027 0.000 2.093 101 L HA -0.161 4.179 4.340 0.000 0.000 0.208 101 L C 2.235 179.110 176.870 0.009 0.000 1.085 101 L CA 0.867 55.719 54.840 0.020 0.000 0.755 101 L CB -0.331 41.745 42.059 0.028 0.000 0.904 101 L HN 0.285 nan 8.230 nan 0.000 0.435 102 I N -0.276 120.295 120.570 0.003 0.000 2.252 102 I HA -0.274 3.896 4.170 0.000 0.000 0.245 102 I C 2.095 178.195 176.117 -0.029 0.000 1.102 102 I CA 1.310 62.597 61.300 -0.022 0.000 1.385 102 I CB -0.029 37.939 38.000 -0.053 0.000 1.064 102 I HN 0.215 nan 8.210 nan 0.000 0.414 103 L N 0.063 121.273 121.223 -0.023 0.000 2.567 103 L HA 0.205 4.546 4.340 0.000 0.000 0.225 103 L C 1.452 178.314 176.870 -0.012 0.000 1.119 103 L CA -0.323 54.503 54.840 -0.023 0.000 0.871 103 L CB -0.622 41.424 42.059 -0.022 0.000 1.036 103 L HN 0.166 nan 8.230 nan 0.000 0.459 104 G N 0.511 109.307 108.800 -0.005 0.000 2.621 104 G HA2 0.168 4.129 3.960 0.000 0.000 0.271 104 G HA3 0.168 4.129 3.960 0.000 0.000 0.271 104 G C -1.531 173.368 174.900 -0.003 0.000 1.236 104 G CA -0.649 44.450 45.100 -0.001 0.000 0.958 104 G HN -0.036 nan 8.290 nan 0.000 0.512 105 P HA -0.041 nan 4.420 nan 0.000 0.228 105 P C 0.203 177.502 177.300 -0.001 0.000 1.151 105 P CA 0.967 64.066 63.100 -0.002 0.000 0.770 105 P CB 0.353 32.053 31.700 -0.000 0.000 0.786 106 Q N 0.349 120.149 119.800 -0.000 0.000 2.849 106 Q HA 0.328 4.669 4.340 0.000 0.000 0.289 106 Q C -2.502 173.498 176.000 0.000 0.000 1.012 106 Q CA -1.814 53.989 55.803 0.000 0.000 0.899 106 Q CB 0.600 29.340 28.738 0.003 0.000 1.235 106 Q HN 0.157 nan 8.270 nan 0.000 0.457 107 P HA -0.072 nan 4.420 nan 0.000 0.264 107 P C -0.433 176.866 177.300 -0.002 0.000 1.193 107 P CA 0.164 63.260 63.100 -0.006 0.000 0.763 107 P CB 0.943 32.636 31.700 -0.013 0.000 0.810 108 S N 2.886 118.587 115.700 0.002 0.000 2.411 108 S HA 0.107 4.577 4.470 0.000 0.000 0.294 108 S C 1.147 175.753 174.600 0.009 0.000 1.115 108 S CA -0.668 57.537 58.200 0.008 0.000 1.071 108 S CB 0.173 63.382 63.200 0.015 0.000 0.967 108 S HN 0.276 nan 8.310 nan 0.000 0.488 109 V N 6.080 125.999 119.914 0.009 0.000 2.515 109 V HA -0.048 4.072 4.120 0.000 0.000 0.250 109 V C 2.526 178.633 176.094 0.021 0.000 1.058 109 V CA 1.734 64.041 62.300 0.012 0.000 1.064 109 V CB -0.502 31.326 31.823 0.009 0.000 0.675 109 V HN 0.845 nan 8.190 nan 0.000 0.461 110 K N 0.435 120.848 120.400 0.021 0.000 2.057 110 K HA -0.059 4.262 4.320 0.000 0.000 0.207 110 K C 2.130 178.752 176.600 0.037 0.000 1.049 110 K CA 1.698 58.001 56.287 0.026 0.000 0.931 110 K CB -0.600 31.913 32.500 0.021 0.000 0.714 110 K HN 0.542 nan 8.250 nan 0.000 0.440 111 A N 0.940 123.783 122.820 0.039 0.000 1.930 111 A HA -0.128 4.192 4.320 0.000 0.000 0.217 111 A C 2.294 179.927 177.584 0.082 0.000 1.175 111 A CA 1.574 53.645 52.037 0.057 0.000 0.627 111 A CB -0.395 18.634 19.000 0.049 0.000 0.815 111 A HN 0.317 nan 8.150 nan 0.000 0.443 112 M N -0.909 118.725 119.600 0.057 0.000 2.108 112 M HA -0.248 4.233 4.480 0.000 0.000 0.261 112 M C 2.504 178.871 176.300 0.111 0.000 1.066 112 M CA 2.082 57.422 55.300 0.067 0.000 1.107 112 M CB -0.436 32.175 32.600 0.018 0.000 1.356 112 M HN 0.647 nan 8.290 nan 0.000 0.406 113 Q N 1.075 120.920 119.800 0.074 0.000 2.061 113 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 113 Q C 1.982 178.025 176.000 0.070 0.000 0.984 113 Q CA 1.531 57.373 55.803 0.066 0.000 0.846 113 Q CB -0.145 28.616 28.738 0.039 0.000 0.902 113 Q HN 0.556 nan 8.270 nan 0.000 0.421 114 L N -0.355 120.907 121.223 0.066 0.000 2.017 114 L HA -0.213 4.128 4.340 0.000 0.000 0.208 114 L C 2.507 179.392 176.870 0.026 0.000 1.073 114 L CA 1.595 56.457 54.840 0.036 0.000 0.745 114 L CB -0.793 41.290 42.059 0.039 0.000 0.894 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 Y N 0.627 120.919 120.300 -0.014 0.000 2.114 115 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 115 Y C 2.643 178.587 175.900 0.073 0.000 1.165 115 Y CA 1.949 60.057 58.100 0.012 0.000 1.148 115 Y CB -0.129 38.360 38.460 0.048 0.000 0.972 115 Y HN 0.048 nan 8.280 nan 0.000 0.504 116 M N -0.426 119.335 119.600 0.269 0.000 2.200 116 M HA -0.232 4.248 4.480 0.000 0.000 0.265 116 M C 2.205 178.541 176.300 0.060 0.000 1.066 116 M CA 1.699 57.128 55.300 0.215 0.000 1.127 116 M CB -0.298 32.415 32.600 0.188 0.000 1.379 116 M HN 0.296 nan 8.290 nan 0.000 0.420 117 Q N -0.207 119.594 119.800 0.001 0.000 2.124 117 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 117 Q C 2.048 177.956 176.000 -0.155 0.000 0.977 117 Q CA 1.287 57.059 55.803 -0.052 0.000 0.850 117 Q CB -0.192 28.521 28.738 -0.041 0.000 0.901 117 Q HN 0.271 nan 8.270 nan 0.000 0.429 118 R N 0.373 120.691 120.500 -0.303 0.000 2.105 118 R HA -0.144 4.196 4.340 0.000 0.000 0.239 118 R C 0.798 176.645 176.300 -0.754 0.000 1.135 118 R CA 1.575 57.310 56.100 -0.608 0.000 0.967 118 R CB -0.210 29.520 30.300 -0.951 0.000 0.861 118 R HN 0.180 nan 8.270 nan 0.000 0.442 119 F N -0.418 119.409 119.950 -0.204 0.000 2.641 119 F HA 0.392 4.919 4.527 0.000 0.000 0.302 119 F C 1.264 177.017 175.800 -0.078 0.000 1.098 119 F CA 0.109 58.019 58.000 -0.151 0.000 1.318 119 F CB 0.470 39.355 39.000 -0.191 0.000 1.035 119 F HN 0.239 nan 8.300 nan 0.000 0.551 120 G N 1.167 109.979 108.800 0.019 0.000 2.273 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 120 G C 0.776 175.705 174.900 0.049 0.000 1.047 120 G CA 0.462 45.576 45.100 0.023 0.000 0.869 120 G HN 0.493 nan 8.290 nan 0.000 0.502 121 L N -1.323 119.942 121.223 0.069 0.000 2.567 121 L HA 0.339 4.679 4.340 0.000 0.000 0.225 121 L C 1.265 178.167 176.870 0.052 0.000 1.119 121 L CA 0.231 55.115 54.840 0.073 0.000 0.871 121 L CB 0.045 42.171 42.059 0.111 0.000 1.036 121 L HN 0.241 nan 8.230 nan 0.000 0.459 122 L N 0.079 121.326 121.223 0.040 0.000 2.287 122 L HA 0.391 4.731 4.340 0.000 0.000 0.287 122 L C -0.308 176.574 176.870 0.020 0.000 1.022 122 L CA -0.131 54.727 54.840 0.031 0.000 0.814 122 L CB 1.596 43.673 42.059 0.029 0.000 1.217 122 L HN -0.122 nan 8.230 nan 0.000 0.420 123 T N 1.236 115.801 114.554 0.018 0.000 2.823 123 T HA 0.346 4.696 4.350 0.000 0.000 0.279 123 T C -0.772 173.934 174.700 0.011 0.000 0.998 123 T CA -0.649 61.459 62.100 0.013 0.000 0.994 123 T CB 1.450 70.326 68.868 0.012 0.000 0.960 123 T HN 0.378 nan 8.240 nan 0.000 0.448 124 D N 2.485 122.890 120.400 0.008 0.000 2.308 124 D HA 0.299 4.940 4.640 0.000 0.000 0.242 124 D C -0.210 176.093 176.300 0.005 0.000 1.059 124 D CA -0.523 53.481 54.000 0.006 0.000 0.830 124 D CB 2.112 42.915 40.800 0.005 0.000 1.161 124 D HN 0.275 nan 8.370 nan 0.000 0.494 125 K N 1.932 122.335 120.400 0.005 0.000 2.183 125 K HA 0.258 4.578 4.320 0.000 0.000 0.274 125 K C -0.544 176.058 176.600 0.003 0.000 1.009 125 K CA -0.653 55.636 56.287 0.004 0.000 0.888 125 K CB 0.784 33.287 32.500 0.004 0.000 1.078 125 K HN 0.043 nan 8.250 nan 0.000 0.459 126 K N 2.781 123.183 120.400 0.003 0.000 2.345 126 K HA 0.368 4.688 4.320 0.000 0.000 0.255 126 K C -1.219 175.382 176.600 0.002 0.000 0.934 126 K CA -0.834 55.455 56.287 0.002 0.000 0.801 126 K CB 2.107 34.608 32.500 0.002 0.000 1.137 126 K HN 0.255 nan 8.250 nan 0.000 0.424 127 V N 4.707 124.622 119.914 0.002 0.000 2.334 127 V HA 0.351 4.472 4.120 0.000 0.000 0.281 127 V C -0.124 175.971 176.094 0.001 0.000 1.016 127 V CA -0.878 61.423 62.300 0.002 0.000 0.832 127 V CB 1.125 32.949 31.823 0.002 0.000 0.999 127 V HN 0.536 nan 8.190 nan 0.000 0.439 128 I N 4.479 125.050 120.570 0.001 0.000 2.460 128 I HA 0.650 4.820 4.170 0.000 0.000 0.298 128 I C 0.158 176.275 176.117 0.001 0.000 0.989 128 I CA -0.679 60.622 61.300 0.001 0.000 1.173 128 I CB 1.629 39.629 38.000 0.001 0.000 1.338 128 I HN 0.670 nan 8.210 nan 0.000 0.456 129 E N 1.875 122.075 120.200 0.001 0.000 2.413 129 E HA 0.741 5.091 4.350 0.000 0.000 0.277 129 E C -0.263 176.337 176.600 0.000 0.000 0.958 129 E CA -0.757 55.643 56.400 0.001 0.000 0.779 129 E CB 2.873 32.573 29.700 0.001 0.000 1.278 129 E HN 0.877 nan 8.360 nan 0.000 0.456 130 G N 1.483 110.283 108.800 0.000 0.000 2.337 130 G HA2 0.112 4.072 3.960 0.000 0.000 0.197 130 G HA3 0.112 4.072 3.960 0.000 0.000 0.197 130 G C -1.884 173.016 174.900 0.000 0.000 1.238 130 G CA -0.258 44.842 45.100 0.000 0.000 1.119 130 G HN 0.743 nan 8.290 nan 0.000 0.514 131 D N -0.302 120.098 120.400 0.000 0.000 2.312 131 D HA 0.425 5.065 4.640 0.000 0.000 0.229 131 D C 0.274 176.574 176.300 0.000 0.000 1.337 131 D CA 0.029 54.029 54.000 0.000 0.000 0.964 131 D CB -0.010 40.790 40.800 0.000 0.000 1.456 131 D HN 1.282 nan 8.370 nan 0.000 0.547 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502