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 3hw6_1_B DATA FIRST_RESID -2 DATA SEQUENCE LGSMEDFVRQ CFNPMIVELA EKAMKEYGED PKIETNKFAA ICTHLEVCFM DATA SEQUENCE YSXXXXXXXX XXXXXXXXXX XXXXXXXRFE IIEGRDRTMA WTVVNSICNT DATA SEQUENCE TGVEKPKFLP DLYDYKENRF IEIGVTRREV HTYYLEKANK IKSEKTHIHI DATA SEQUENCE FSFTGEEMAT KADYTLDEES RARIKTRLFT IRQEMASRGL WDSFRQSERG 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.877 176.870 0.012 0.000 1.165 -2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 -2 L CB 0.000 42.062 42.059 0.006 0.000 0.961 -1 G N -0.237 108.569 108.800 0.010 0.000 2.631 -1 G HA2 0.326 4.285 3.960 -0.002 0.000 0.271 -1 G HA3 0.326 4.285 3.960 -0.002 0.000 0.271 -1 G C -0.215 174.702 174.900 0.028 0.000 1.302 -1 G CA 0.290 45.401 45.100 0.018 0.000 1.002 -1 G HN 0.592 nan 8.290 nan 0.000 0.519 0 S N -0.564 115.165 115.700 0.048 0.000 2.422 0 S HA 0.254 4.723 4.470 -0.002 0.000 0.298 0 S C 1.285 175.944 174.600 0.099 0.000 1.118 0 S CA -0.592 57.649 58.200 0.068 0.000 1.083 0 S CB 0.938 64.182 63.200 0.073 0.000 0.971 0 S HN 0.500 nan 8.310 nan 0.000 0.478 1 M N 4.923 124.580 119.600 0.095 0.000 2.077 1 M HA -0.007 4.471 4.480 -0.002 0.000 0.261 1 M C 1.941 178.351 176.300 0.184 0.000 1.070 1 M CA 2.136 57.509 55.300 0.122 0.000 1.125 1 M CB -0.956 31.695 32.600 0.085 0.000 1.339 1 M HN 0.913 nan 8.290 nan 0.000 0.409 2 E N -0.296 120.018 120.200 0.190 0.000 2.065 2 E HA -0.312 4.037 4.350 -0.002 0.000 0.201 2 E C 1.487 178.195 176.600 0.179 0.000 1.016 2 E CA 2.291 58.837 56.400 0.244 0.000 0.818 2 E CB -0.339 29.495 29.700 0.224 0.000 0.749 2 E HN 0.552 nan 8.360 nan 0.000 0.453 3 D N -0.447 120.042 120.400 0.148 0.000 2.149 3 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 3 D C 1.549 177.928 176.300 0.132 0.000 0.990 3 D CA 1.098 55.169 54.000 0.120 0.000 0.839 3 D CB -0.411 40.451 40.800 0.104 0.000 0.948 3 D HN 0.286 nan 8.370 nan 0.000 0.460 4 F N 0.734 120.695 119.950 0.018 0.000 2.171 4 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 4 F C 1.903 177.710 175.800 0.012 0.000 1.090 4 F CA 0.899 58.898 58.000 -0.003 0.000 1.293 4 F CB -0.180 38.807 39.000 -0.022 0.000 1.013 4 F HN -0.159 nan 8.300 nan 0.000 0.486 5 V N 1.481 121.345 119.914 -0.084 0.000 2.379 5 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 5 V C 2.546 178.561 176.094 -0.132 0.000 1.044 5 V CA 1.793 63.994 62.300 -0.165 0.000 1.036 5 V CB -0.731 30.872 31.823 -0.366 0.000 0.664 5 V HN 0.229 nan 8.190 nan 0.000 0.453 6 R N 0.275 120.742 120.500 -0.055 0.000 2.096 6 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 6 R C 2.208 178.464 176.300 -0.073 0.000 1.127 6 R CA 1.309 57.400 56.100 -0.016 0.000 0.968 6 R CB -0.646 29.683 30.300 0.049 0.000 0.861 6 R HN 0.580 nan 8.270 nan 0.000 0.440 7 Q N -0.175 119.556 119.800 -0.114 0.000 2.020 7 Q HA -0.154 4.184 4.340 -0.002 0.000 0.202 7 Q C 2.301 178.146 176.000 -0.259 0.000 0.982 7 Q CA 1.851 57.570 55.803 -0.139 0.000 0.838 7 Q CB -0.116 28.581 28.738 -0.069 0.000 0.899 7 Q HN 0.335 nan 8.270 nan 0.000 0.423 8 C N -0.938 118.050 119.300 -0.519 0.000 2.541 8 C HA 0.194 4.652 4.460 -0.002 0.000 0.284 8 C C 0.675 175.319 174.990 -0.577 0.000 1.341 8 C CA -0.495 58.097 59.018 -0.710 0.000 1.732 8 C CB -0.365 26.469 27.740 -1.510 0.000 2.126 8 C HN 0.223 nan 8.230 nan 0.000 0.505 9 F N 1.923 121.654 119.950 -0.366 0.000 2.370 9 F HA 0.313 4.838 4.527 -0.002 0.000 0.324 9 F C 0.475 176.172 175.800 -0.172 0.000 1.116 9 F CA -0.361 57.495 58.000 -0.240 0.000 1.123 9 F CB 0.191 39.040 39.000 -0.251 0.000 1.238 9 F HN 0.119 nan 8.300 nan 0.000 0.536 10 N N 2.109 120.860 118.700 0.086 0.000 2.513 10 N HA 0.153 4.891 4.740 -0.002 0.000 0.268 10 N C -2.073 173.434 175.510 -0.004 0.000 1.180 10 N CA -1.546 51.505 53.050 0.002 0.000 0.948 10 N CB 1.023 39.495 38.487 -0.024 0.000 1.083 10 N HN 0.106 nan 8.380 nan 0.000 0.455 11 P HA -0.146 nan 4.420 nan 0.000 0.220 11 P C 1.481 178.775 177.300 -0.009 0.000 1.148 11 P CA 1.068 64.166 63.100 -0.004 0.000 0.803 11 P CB 0.070 31.766 31.700 -0.008 0.000 0.782 12 M N -1.066 118.510 119.600 -0.040 0.000 2.099 12 M HA -0.139 4.339 4.480 -0.002 0.000 0.262 12 M C 1.938 178.205 176.300 -0.054 0.000 1.067 12 M CA 1.901 57.164 55.300 -0.062 0.000 1.124 12 M CB -0.641 31.882 32.600 -0.128 0.000 1.353 12 M HN -0.141 nan 8.290 nan 0.000 0.410 13 I N -0.313 120.219 120.570 -0.063 0.000 2.099 13 I HA -0.329 3.840 4.170 -0.002 0.000 0.239 13 I C 2.369 178.479 176.117 -0.011 0.000 1.066 13 I CA 1.348 62.625 61.300 -0.039 0.000 1.324 13 I CB -0.565 37.425 38.000 -0.017 0.000 1.037 13 I HN 0.117 nan 8.210 nan 0.000 0.401 14 V N 0.664 120.574 119.914 -0.007 0.000 2.277 14 V HA -0.395 3.724 4.120 -0.002 0.000 0.253 14 V C 2.470 178.645 176.094 0.135 0.000 1.067 14 V CA 2.442 64.774 62.300 0.055 0.000 1.047 14 V CB -0.593 31.271 31.823 0.069 0.000 0.649 14 V HN 0.477 nan 8.190 nan 0.000 0.447 15 E N -0.691 119.555 120.200 0.077 0.000 2.106 15 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 15 E C 2.201 178.845 176.600 0.074 0.000 0.984 15 E CA 0.988 57.430 56.400 0.070 0.000 0.806 15 E CB -0.097 29.626 29.700 0.038 0.000 0.750 15 E HN 0.552 nan 8.360 nan 0.000 0.458 16 L N -0.199 121.065 121.223 0.069 0.000 2.201 16 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 16 L C 2.319 179.253 176.870 0.107 0.000 1.105 16 L CA 0.843 55.732 54.840 0.082 0.000 0.775 16 L CB -0.203 41.909 42.059 0.088 0.000 0.913 16 L HN 0.208 nan 8.230 nan 0.000 0.440 17 A N -0.535 122.369 122.820 0.140 0.000 1.984 17 A HA -0.096 4.222 4.320 -0.002 0.000 0.214 17 A C 2.054 179.766 177.584 0.213 0.000 1.173 17 A CA 0.550 52.706 52.037 0.199 0.000 0.673 17 A CB -0.114 19.022 19.000 0.227 0.000 0.830 17 A HN 0.321 nan 8.150 nan 0.000 0.453 18 E N 0.463 120.768 120.200 0.175 0.000 2.023 18 E HA -0.204 4.144 4.350 -0.002 0.000 0.196 18 E C 1.756 178.370 176.600 0.024 0.000 1.003 18 E CA 1.400 57.806 56.400 0.010 0.000 0.809 18 E CB -0.114 29.580 29.700 -0.010 0.000 0.755 18 E HN 0.256 nan 8.360 nan 0.000 0.449 19 K N 0.376 120.804 120.400 0.047 0.000 2.173 19 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 19 K C 1.914 178.547 176.600 0.056 0.000 1.046 19 K CA 1.352 57.663 56.287 0.041 0.000 0.929 19 K CB -0.547 31.981 32.500 0.046 0.000 0.720 19 K HN 0.174 nan 8.250 nan 0.000 0.453 20 A N 0.616 123.490 122.820 0.090 0.000 1.970 20 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 20 A C 2.141 179.827 177.584 0.170 0.000 1.170 20 A CA 1.060 53.177 52.037 0.133 0.000 0.645 20 A CB -0.224 18.866 19.000 0.150 0.000 0.816 20 A HN 0.239 nan 8.150 nan 0.000 0.447 21 M N -1.041 118.624 119.600 0.108 0.000 2.412 21 M HA 0.051 4.530 4.480 -0.002 0.000 0.263 21 M C 1.722 178.063 176.300 0.069 0.000 1.122 21 M CA 0.878 56.236 55.300 0.097 0.000 1.179 21 M CB -0.300 32.307 32.600 0.011 0.000 1.335 21 M HN 0.131 nan 8.290 nan 0.000 0.465 22 K N 0.749 121.158 120.400 0.015 0.000 2.442 22 K HA -0.189 4.130 4.320 -0.002 0.000 0.200 22 K C 1.784 178.385 176.600 0.002 0.000 1.045 22 K CA 1.016 57.302 56.287 -0.002 0.000 0.937 22 K CB -0.146 32.342 32.500 -0.020 0.000 0.757 22 K HN 0.437 nan 8.250 nan 0.000 0.474 23 E N 0.209 120.416 120.200 0.011 0.000 2.021 23 E HA -0.131 4.218 4.350 -0.002 0.000 0.189 23 E C 1.052 177.576 176.600 -0.127 0.000 0.980 23 E CA 0.940 57.292 56.400 -0.079 0.000 0.803 23 E CB 0.014 29.639 29.700 -0.126 0.000 0.766 23 E HN 0.352 nan 8.360 nan 0.000 0.449 24 Y N -0.644 119.662 120.300 0.011 0.000 2.529 24 Y HA 0.149 4.698 4.550 -0.002 0.000 0.290 24 Y C 1.476 177.376 175.900 -0.000 0.000 1.177 24 Y CA 0.623 58.729 58.100 0.009 0.000 1.305 24 Y CB 0.801 39.268 38.460 0.011 0.000 1.047 24 Y HN 0.398 nan 8.280 nan 0.000 0.522 25 G N -0.312 108.552 108.800 0.107 0.000 2.213 25 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.236 25 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.236 25 G C 0.040 174.961 174.900 0.035 0.000 0.991 25 G CA -0.123 45.008 45.100 0.053 0.000 0.629 25 G HN 0.381 nan 8.290 nan 0.000 0.517 26 E N 0.961 121.188 120.200 0.045 0.000 2.374 26 E HA 0.515 4.864 4.350 -0.002 0.000 0.260 26 E C -0.323 176.259 176.600 -0.030 0.000 1.101 26 E CA -0.294 56.112 56.400 0.010 0.000 0.907 26 E CB 1.041 30.749 29.700 0.014 0.000 1.014 26 E HN 0.189 nan 8.360 nan 0.000 0.427 27 D N 1.310 121.679 120.400 -0.052 0.000 2.256 27 D HA 0.191 4.829 4.640 -0.002 0.000 0.240 27 D C -1.934 174.272 176.300 -0.157 0.000 1.062 27 D CA -2.667 51.275 54.000 -0.098 0.000 0.832 27 D CB 1.518 42.277 40.800 -0.068 0.000 1.135 27 D HN 0.019 nan 8.370 nan 0.000 0.484 28 P HA -0.168 nan 4.420 nan 0.000 0.217 28 P C 0.687 177.843 177.300 -0.241 0.000 1.151 28 P CA 1.797 64.561 63.100 -0.560 0.000 0.849 28 P CB 0.283 31.285 31.700 -1.163 0.000 0.787 29 K N -1.668 118.647 120.400 -0.141 0.000 2.217 29 K HA -0.045 4.273 4.320 -0.002 0.000 0.202 29 K C 1.770 178.371 176.600 0.000 0.000 1.051 29 K CA 1.001 57.271 56.287 -0.029 0.000 0.952 29 K CB -0.451 32.037 32.500 -0.021 0.000 0.736 29 K HN 0.135 nan 8.250 nan 0.000 0.453 30 I N 1.178 121.737 120.570 -0.019 0.000 2.260 30 I HA -0.116 4.053 4.170 -0.002 0.000 0.237 30 I C 0.610 176.739 176.117 0.019 0.000 1.075 30 I CA 1.006 62.306 61.300 0.000 0.000 1.376 30 I CB 0.020 38.015 38.000 -0.009 0.000 1.107 30 I HN -0.030 nan 8.210 nan 0.000 0.420 31 E N 1.549 121.755 120.200 0.011 0.000 1.856 31 E HA 0.100 4.449 4.350 -0.002 0.000 0.263 31 E C 1.154 177.824 176.600 0.116 0.000 1.137 31 E CA 0.204 56.633 56.400 0.049 0.000 1.007 31 E CB 0.048 29.768 29.700 0.033 0.000 1.117 31 E HN 0.452 nan 8.360 nan 0.000 0.438 32 T N -1.031 113.610 114.554 0.146 0.000 2.978 32 T HA -0.051 4.298 4.350 -0.002 0.000 0.262 32 T C 1.345 176.180 174.700 0.225 0.000 1.063 32 T CA 0.335 62.579 62.100 0.240 0.000 1.140 32 T CB 0.188 69.162 68.868 0.176 0.000 0.886 32 T HN 0.021 nan 8.240 nan 0.000 0.470 33 N N 2.512 121.324 118.700 0.186 0.000 2.058 33 N HA -0.060 4.678 4.740 -0.002 0.000 0.191 33 N C 1.932 177.629 175.510 0.311 0.000 1.037 33 N CA 1.788 54.998 53.050 0.266 0.000 0.848 33 N CB -0.282 38.348 38.487 0.238 0.000 1.021 33 N HN 0.742 nan 8.380 nan 0.000 0.422 34 K N 0.067 120.593 120.400 0.210 0.000 2.097 34 K HA -0.101 4.217 4.320 -0.002 0.000 0.205 34 K C 2.098 178.846 176.600 0.246 0.000 1.050 34 K CA 0.726 57.127 56.287 0.189 0.000 0.938 34 K CB -0.794 31.768 32.500 0.104 0.000 0.718 34 K HN 0.175 nan 8.250 nan 0.000 0.442 35 F N 2.435 122.414 119.950 0.049 0.000 2.043 35 F HA -0.369 4.156 4.527 -0.002 0.000 0.297 35 F C 2.547 178.332 175.800 -0.026 0.000 1.118 35 F CA 1.462 59.467 58.000 0.009 0.000 1.202 35 F CB -0.154 38.851 39.000 0.009 0.000 0.965 35 F HN 0.176 nan 8.300 nan 0.000 0.482 36 A N 0.183 122.994 122.820 -0.016 0.000 1.908 36 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 36 A C 2.255 179.845 177.584 0.010 0.000 1.181 36 A CA 1.927 53.863 52.037 -0.168 0.000 0.627 36 A CB -1.462 17.371 19.000 -0.279 0.000 0.818 36 A HN 0.551 nan 8.150 nan 0.000 0.445 37 A N -0.359 122.643 122.820 0.304 0.000 1.930 37 A HA -0.015 4.303 4.320 -0.002 0.000 0.217 37 A C 2.119 179.802 177.584 0.165 0.000 1.175 37 A CA 1.418 53.671 52.037 0.360 0.000 0.627 37 A CB -0.527 18.642 19.000 0.281 0.000 0.815 37 A HN 0.510 nan 8.150 nan 0.000 0.443 38 I N -0.897 119.724 120.570 0.085 0.000 2.202 38 I HA -0.281 3.887 4.170 -0.002 0.000 0.242 38 I C 2.477 178.558 176.117 -0.059 0.000 1.091 38 I CA 0.925 62.265 61.300 0.067 0.000 1.368 38 I CB -0.511 37.560 38.000 0.119 0.000 1.058 38 I HN 0.356 nan 8.210 nan 0.000 0.410 39 C N 0.678 119.770 119.300 -0.348 0.000 2.413 39 C HA -0.176 4.282 4.460 -0.002 0.000 0.276 39 C C 3.033 177.710 174.990 -0.522 0.000 1.248 39 C CA 1.735 60.337 59.018 -0.694 0.000 1.742 39 C CB -1.116 25.605 27.740 -1.698 0.000 2.017 39 C HN 0.546 nan 8.230 nan 0.000 0.481 40 T N -0.915 113.443 114.554 -0.327 0.000 2.614 40 T HA -0.234 4.115 4.350 -0.002 0.000 0.263 40 T C 1.750 176.543 174.700 0.154 0.000 1.055 40 T CA 1.607 63.809 62.100 0.171 0.000 1.162 40 T CB -0.806 68.309 68.868 0.412 0.000 0.863 40 T HN 0.668 nan 8.240 nan 0.000 0.414 41 H N 0.512 119.630 119.070 0.080 0.000 2.466 41 H HA -0.106 4.449 4.556 -0.002 0.000 0.297 41 H C 1.950 177.304 175.328 0.043 0.000 1.113 41 H CA 1.073 57.160 56.048 0.065 0.000 1.273 41 H CB -0.157 29.648 29.762 0.072 0.000 1.371 41 H HN 0.147 nan 8.280 nan 0.000 0.528 42 L N 0.901 122.148 121.223 0.040 0.000 2.477 42 L HA 0.063 4.402 4.340 -0.002 0.000 0.220 42 L C 2.311 179.247 176.870 0.111 0.000 1.106 42 L CA 1.070 55.938 54.840 0.047 0.000 0.851 42 L CB -0.257 41.853 42.059 0.086 0.000 0.994 42 L HN 0.241 nan 8.230 nan 0.000 0.462 43 E N -1.344 118.914 120.200 0.096 0.000 2.060 43 E HA -0.105 4.243 4.350 -0.002 0.000 0.189 43 E C 2.109 178.734 176.600 0.042 0.000 0.974 43 E CA 0.870 57.347 56.400 0.128 0.000 0.808 43 E CB 0.226 30.050 29.700 0.206 0.000 0.768 43 E HN 0.230 nan 8.360 nan 0.000 0.453 44 V N 1.072 120.953 119.914 -0.054 0.000 2.252 44 V HA -0.424 3.695 4.120 -0.002 0.000 0.249 44 V C 2.518 178.528 176.094 -0.141 0.000 1.056 44 V CA 1.946 64.136 62.300 -0.183 0.000 1.022 44 V CB -0.608 31.029 31.823 -0.309 0.000 0.641 44 V HN 0.548 nan 8.190 nan 0.000 0.445 45 C N -0.761 118.416 119.300 -0.206 0.000 2.359 45 C HA -0.247 4.211 4.460 -0.002 0.000 0.277 45 C C 2.451 177.321 174.990 -0.200 0.000 1.192 45 C CA 1.544 60.392 59.018 -0.282 0.000 1.759 45 C CB -1.423 26.093 27.740 -0.373 0.000 2.038 45 C HN 0.564 nan 8.230 nan 0.000 0.448 46 F N 0.421 120.316 119.950 -0.093 0.000 2.216 46 F HA -0.133 4.392 4.527 -0.002 0.000 0.300 46 F C 2.516 178.302 175.800 -0.025 0.000 1.085 46 F CA 1.526 59.502 58.000 -0.041 0.000 1.326 46 F CB -0.528 38.459 39.000 -0.022 0.000 1.027 46 F HN 0.208 nan 8.300 nan 0.000 0.497 47 M N -2.033 117.647 119.600 0.134 0.000 2.175 47 M HA -0.244 4.235 4.480 -0.002 0.000 0.264 47 M C 1.865 178.177 176.300 0.020 0.000 1.063 47 M CA 1.401 56.732 55.300 0.052 0.000 1.119 47 M CB -0.643 31.947 32.600 -0.016 0.000 1.377 47 M HN 0.117 nan 8.290 nan 0.000 0.415 48 Y N 1.439 121.638 120.300 -0.168 0.000 2.680 48 Y HA -0.056 4.493 4.550 -0.002 0.000 0.303 48 Y C 1.210 176.936 175.900 -0.289 0.000 1.166 48 Y CA 0.048 58.006 58.100 -0.238 0.000 1.344 48 Y CB -0.059 38.199 38.460 -0.336 0.000 1.002 48 Y HN 0.146 nan 8.280 nan 0.000 0.537 76 F N 0.627 120.774 119.950 0.328 0.000 2.603 76 F HA 0.494 5.020 4.527 -0.002 0.000 0.317 76 F C -0.326 175.621 175.800 0.245 0.000 1.066 76 F CA -0.995 57.100 58.000 0.158 0.000 0.941 76 F CB 2.011 41.055 39.000 0.073 0.000 1.291 76 F HN -0.191 nan 8.300 nan 0.000 0.472 77 E N 1.815 122.191 120.200 0.293 0.000 2.158 77 E HA 0.419 4.768 4.350 -0.002 0.000 0.271 77 E C -1.029 175.643 176.600 0.121 0.000 0.911 77 E CA -0.486 56.056 56.400 0.237 0.000 0.767 77 E CB 0.858 30.654 29.700 0.159 0.000 1.120 77 E HN 0.323 nan 8.360 nan 0.000 0.405 78 I N 6.498 127.085 120.570 0.027 0.000 2.471 78 I HA 0.022 4.190 4.170 -0.002 0.000 0.286 78 I C 0.748 176.808 176.117 -0.096 0.000 1.079 78 I CA -0.011 61.199 61.300 -0.151 0.000 1.398 78 I CB 0.411 38.217 38.000 -0.323 0.000 1.403 78 I HN 0.658 nan 8.210 nan 0.000 0.530 79 I N 3.214 123.714 120.570 -0.117 0.000 3.300 79 I HA 0.107 4.275 4.170 -0.002 0.000 0.279 79 I C 1.134 177.191 176.117 -0.099 0.000 1.172 79 I CA 0.398 61.642 61.300 -0.093 0.000 1.431 79 I CB -0.532 37.412 38.000 -0.092 0.000 1.240 79 I HN 0.508 nan 8.210 nan 0.000 0.453 80 E N 1.001 121.132 120.200 -0.115 0.000 2.408 80 E HA 0.362 4.711 4.350 -0.002 0.000 0.259 80 E C 1.151 177.739 176.600 -0.021 0.000 1.110 80 E CA 1.224 57.595 56.400 -0.049 0.000 0.929 80 E CB 0.473 30.144 29.700 -0.048 0.000 0.971 80 E HN 0.442 nan 8.360 nan 0.000 0.438 81 G N 2.972 111.818 108.800 0.077 0.000 2.317 81 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.227 81 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.227 81 G C 0.089 175.055 174.900 0.110 0.000 1.042 81 G CA 0.279 45.472 45.100 0.155 0.000 0.623 81 G HN 0.516 nan 8.290 nan 0.000 0.509 82 R N 1.164 121.699 120.500 0.059 0.000 2.532 82 R HA 0.534 4.873 4.340 -0.002 0.000 0.272 82 R C -0.825 175.499 176.300 0.040 0.000 1.032 82 R CA -0.653 55.476 56.100 0.048 0.000 1.089 82 R CB 0.517 30.831 30.300 0.024 0.000 1.098 82 R HN 0.209 nan 8.270 nan 0.000 0.526 83 D N 0.781 121.208 120.400 0.044 0.000 2.399 83 D HA 0.037 4.676 4.640 -0.002 0.000 0.241 83 D C 1.042 177.371 176.300 0.048 0.000 1.133 83 D CA 0.057 54.082 54.000 0.043 0.000 0.890 83 D CB 0.669 41.494 40.800 0.042 0.000 1.201 83 D HN 0.323 nan 8.370 nan 0.000 0.432 84 R N 0.550 121.089 120.500 0.065 0.000 2.152 84 R HA -0.113 4.226 4.340 -0.002 0.000 0.232 84 R C 1.576 178.005 176.300 0.214 0.000 1.117 84 R CA 1.192 57.363 56.100 0.120 0.000 0.981 84 R CB -0.089 30.318 30.300 0.178 0.000 0.870 84 R HN 0.476 nan 8.270 nan 0.000 0.451 85 T N 0.875 115.522 114.554 0.154 0.000 2.668 85 T HA -0.162 4.186 4.350 -0.002 0.000 0.258 85 T C 1.631 176.412 174.700 0.136 0.000 1.051 85 T CA 1.261 63.455 62.100 0.157 0.000 1.155 85 T CB -0.228 68.695 68.868 0.091 0.000 0.864 85 T HN 0.090 nan 8.240 nan 0.000 0.413 86 M N 2.120 121.772 119.600 0.087 0.000 2.147 86 M HA -0.198 4.280 4.480 -0.002 0.000 0.253 86 M C 2.254 178.591 176.300 0.062 0.000 1.075 86 M CA 2.058 57.399 55.300 0.069 0.000 1.085 86 M CB -0.982 31.650 32.600 0.054 0.000 1.305 86 M HN 0.259 nan 8.290 nan 0.000 0.409 87 A N -1.825 121.013 122.820 0.030 0.000 1.902 87 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 87 A C 2.060 179.589 177.584 -0.091 0.000 1.181 87 A CA 1.700 53.697 52.037 -0.066 0.000 0.623 87 A CB -1.450 17.455 19.000 -0.159 0.000 0.818 87 A HN 0.794 nan 8.150 nan 0.000 0.443 88 W N 0.241 121.541 121.300 0.000 0.000 2.418 88 W HA -0.097 4.563 4.660 -0.001 0.000 0.292 88 W C 2.923 179.436 176.519 -0.010 0.000 1.213 88 W CA 1.676 59.011 57.345 -0.017 0.000 1.283 88 W CB -0.181 29.265 29.460 -0.023 0.000 1.119 88 W HN 0.478 nan 8.180 nan 0.000 0.542 89 T N -1.951 112.742 114.554 0.231 0.000 2.788 89 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 89 T C 1.820 176.587 174.700 0.111 0.000 1.044 89 T CA 1.598 63.785 62.100 0.145 0.000 1.139 89 T CB -0.878 68.048 68.868 0.097 0.000 0.867 89 T HN 0.048 nan 8.240 nan 0.000 0.454 90 V N 0.767 120.733 119.914 0.085 0.000 2.379 90 V HA -0.002 4.117 4.120 -0.002 0.000 0.245 90 V C 2.568 178.700 176.094 0.065 0.000 1.044 90 V CA 1.575 63.913 62.300 0.062 0.000 1.036 90 V CB -0.697 31.157 31.823 0.051 0.000 0.664 90 V HN 0.421 nan 8.190 nan 0.000 0.453 91 V N 1.435 121.381 119.914 0.054 0.000 2.380 91 V HA -0.319 3.800 4.120 -0.002 0.000 0.251 91 V C 2.353 178.540 176.094 0.155 0.000 1.063 91 V CA 2.924 65.267 62.300 0.071 0.000 1.055 91 V CB -1.143 30.603 31.823 -0.128 0.000 0.657 91 V HN 0.680 nan 8.190 nan 0.000 0.455 92 N N 0.355 119.154 118.700 0.165 0.000 2.109 92 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 92 N C 1.789 177.353 175.510 0.091 0.000 1.034 92 N CA 1.498 54.632 53.050 0.141 0.000 0.846 92 N CB -0.326 38.243 38.487 0.136 0.000 1.010 92 N HN 0.548 nan 8.380 nan 0.000 0.425 93 S N -0.244 115.498 115.700 0.070 0.000 2.641 93 S HA 0.004 4.472 4.470 -0.002 0.000 0.239 93 S C 1.282 175.895 174.600 0.023 0.000 0.972 93 S CA 0.578 58.805 58.200 0.045 0.000 0.954 93 S CB -0.593 62.632 63.200 0.043 0.000 0.767 93 S HN 0.296 nan 8.310 nan 0.000 0.539 94 I N -0.642 119.934 120.570 0.010 0.000 4.124 94 I HA 0.082 4.251 4.170 -0.002 0.000 0.311 94 I C 1.305 177.409 176.117 -0.022 0.000 1.259 94 I CA 0.012 61.262 61.300 -0.083 0.000 1.315 94 I CB -0.010 37.797 38.000 -0.322 0.000 1.223 94 I HN 0.318 nan 8.210 nan 0.000 0.441 95 C N 2.063 121.417 119.300 0.089 0.000 2.511 95 C HA -0.025 4.434 4.460 -0.002 0.000 0.277 95 C C 2.051 177.086 174.990 0.075 0.000 1.451 95 C CA 1.101 60.194 59.018 0.125 0.000 1.735 95 C CB -2.252 25.593 27.740 0.175 0.000 1.704 95 C HN 0.654 nan 8.230 nan 0.000 0.571 96 N N -1.238 117.492 118.700 0.050 0.000 2.419 96 N HA -0.051 4.688 4.740 -0.002 0.000 0.216 96 N C 1.068 176.596 175.510 0.029 0.000 1.118 96 N CA 0.385 53.459 53.050 0.039 0.000 0.850 96 N CB -0.297 38.211 38.487 0.036 0.000 1.292 96 N HN 0.191 nan 8.380 nan 0.000 0.467 97 T N 1.634 116.202 114.554 0.023 0.000 2.453 97 T HA -0.131 4.218 4.350 -0.002 0.000 0.243 97 T C 1.023 175.739 174.700 0.027 0.000 1.254 97 T CA 2.014 64.127 62.100 0.021 0.000 1.327 97 T CB -0.865 68.014 68.868 0.018 0.000 0.885 97 T HN 0.581 nan 8.240 nan 0.000 0.391 98 T N 0.402 114.973 114.554 0.028 0.000 2.940 98 T HA 0.300 4.648 4.350 -0.002 0.000 0.309 98 T C 0.930 175.656 174.700 0.043 0.000 1.056 98 T CA -0.202 61.923 62.100 0.043 0.000 1.137 98 T CB 0.885 69.793 68.868 0.065 0.000 0.976 98 T HN 0.440 nan 8.240 nan 0.000 0.547 99 G N 3.334 112.163 108.800 0.049 0.000 3.452 99 G HA2 0.424 4.383 3.960 -0.002 0.000 0.258 99 G HA3 0.424 4.383 3.960 -0.002 0.000 0.258 99 G C 0.221 175.163 174.900 0.071 0.000 1.305 99 G CA -0.620 44.512 45.100 0.052 0.000 1.514 99 G HN 0.807 nan 8.290 nan 0.000 0.593 100 V N -0.220 119.749 119.914 0.092 0.000 3.003 100 V HA 0.128 4.246 4.120 -0.002 0.000 0.305 100 V C 0.653 176.847 176.094 0.166 0.000 1.078 100 V CA -0.944 61.437 62.300 0.135 0.000 1.083 100 V CB 1.509 33.430 31.823 0.164 0.000 1.039 100 V HN 0.246 nan 8.190 nan 0.000 0.481 101 E N 2.807 123.114 120.200 0.178 0.000 2.059 101 E HA 0.007 4.356 4.350 -0.002 0.000 0.262 101 E C 0.245 176.961 176.600 0.193 0.000 1.230 101 E CA -0.010 56.485 56.400 0.158 0.000 0.951 101 E CB 0.060 29.841 29.700 0.135 0.000 1.038 101 E HN 0.356 nan 8.360 nan 0.000 0.425 102 K N 4.962 125.450 120.400 0.146 0.000 2.477 102 K HA -0.024 4.295 4.320 -0.002 0.000 0.275 102 K C -2.133 174.514 176.600 0.077 0.000 1.054 102 K CA -0.678 55.682 56.287 0.123 0.000 1.135 102 K CB 0.114 32.661 32.500 0.079 0.000 0.854 102 K HN 0.286 nan 8.250 nan 0.000 0.484 103 P HA 0.165 nan 4.420 nan 0.000 0.277 103 P C 0.295 177.642 177.300 0.078 0.000 1.240 103 P CA -0.415 62.672 63.100 -0.021 0.000 0.798 103 P CB 1.028 32.564 31.700 -0.272 0.000 0.979 104 K N 0.778 121.207 120.400 0.048 0.000 2.076 104 K HA 0.024 4.342 4.320 -0.002 0.000 0.204 104 K C 1.385 177.976 176.600 -0.015 0.000 1.051 104 K CA 1.414 57.681 56.287 -0.033 0.000 0.949 104 K CB -0.204 32.231 32.500 -0.108 0.000 0.726 104 K HN 0.425 nan 8.250 nan 0.000 0.443 105 F N -0.410 119.617 119.950 0.128 0.000 2.602 105 F HA 0.324 4.850 4.527 -0.002 0.000 0.284 105 F C 0.419 176.238 175.800 0.033 0.000 1.111 105 F CA -0.069 58.002 58.000 0.119 0.000 1.405 105 F CB 0.818 39.837 39.000 0.033 0.000 1.121 105 F HN -0.158 nan 8.300 nan 0.000 0.603 106 L N 0.894 122.116 121.223 -0.002 0.000 1.321 106 L HA -0.051 4.288 4.340 -0.002 0.000 0.617 106 L C -2.700 174.034 176.870 -0.227 0.000 1.041 106 L CA -0.609 54.017 54.840 -0.356 0.000 1.299 106 L CB -0.380 41.412 42.059 -0.445 0.000 2.180 106 L HN -0.071 nan 8.230 nan 0.000 1.069 107 P HA 0.224 nan 4.420 nan 0.000 0.288 107 P C -0.104 177.141 177.300 -0.091 0.000 1.291 107 P CA -0.056 62.975 63.100 -0.116 0.000 0.766 107 P CB 0.651 32.320 31.700 -0.053 0.000 1.242 108 D N -1.876 118.494 120.400 -0.050 0.000 2.531 108 D HA 0.231 4.869 4.640 -0.002 0.000 0.263 108 D C 0.457 176.684 176.300 -0.121 0.000 1.057 108 D CA 0.654 54.601 54.000 -0.088 0.000 0.909 108 D CB 0.381 41.120 40.800 -0.101 0.000 1.236 108 D HN 0.132 nan 8.370 nan 0.000 0.494 109 L N -0.542 120.635 121.223 -0.077 0.000 2.303 109 L HA 0.469 4.808 4.340 -0.002 0.000 0.256 109 L C -1.400 175.585 176.870 0.193 0.000 1.034 109 L CA -1.184 53.633 54.840 -0.039 0.000 0.832 109 L CB 2.539 44.425 42.059 -0.288 0.000 1.403 109 L HN -0.162 nan 8.230 nan 0.000 0.419 110 Y N 0.433 120.768 120.300 0.059 0.000 2.373 110 Y HA 0.384 4.933 4.550 -0.002 0.000 0.336 110 Y C -1.135 174.693 175.900 -0.120 0.000 0.979 110 Y CA -0.871 57.164 58.100 -0.108 0.000 1.080 110 Y CB 1.652 39.906 38.460 -0.343 0.000 1.190 110 Y HN 0.497 nan 8.280 nan 0.000 0.446 111 D N 4.541 124.509 120.400 -0.721 0.000 2.359 111 D HA 0.119 4.757 4.640 -0.002 0.000 0.230 111 D C -0.087 175.664 176.300 -0.915 0.000 1.118 111 D CA 0.079 53.706 54.000 -0.621 0.000 0.844 111 D CB 0.579 41.221 40.800 -0.263 0.000 1.059 111 D HN 0.601 nan 8.370 nan 0.000 0.493 112 Y N 2.946 122.972 120.300 -0.457 0.000 2.263 112 Y HA -0.032 4.516 4.550 -0.002 0.000 0.292 112 Y C 2.420 178.183 175.900 -0.228 0.000 1.130 112 Y CA 0.852 58.825 58.100 -0.212 0.000 1.179 112 Y CB -0.101 38.317 38.460 -0.070 0.000 0.998 112 Y HN 0.403 nan 8.280 nan 0.000 0.532 113 K N 0.309 120.625 120.400 -0.141 0.000 1.985 113 K HA -0.189 4.130 4.320 -0.002 0.000 0.210 113 K C 1.729 178.250 176.600 -0.132 0.000 1.047 113 K CA 1.697 57.909 56.287 -0.124 0.000 0.932 113 K CB -0.035 32.376 32.500 -0.148 0.000 0.716 113 K HN 0.121 nan 8.250 nan 0.000 0.439 114 E N 0.854 120.937 120.200 -0.194 0.000 2.347 114 E HA -0.079 4.270 4.350 -0.002 0.000 0.196 114 E C -0.181 176.293 176.600 -0.208 0.000 1.008 114 E CA 0.183 56.474 56.400 -0.183 0.000 0.852 114 E CB -0.323 29.255 29.700 -0.204 0.000 0.783 114 E HN 0.357 nan 8.360 nan 0.000 0.505 115 N N 1.082 119.602 118.700 -0.301 0.000 2.641 115 N HA -0.224 4.514 4.740 -0.002 0.000 0.267 115 N C -0.824 174.451 175.510 -0.390 0.000 1.087 115 N CA 0.729 53.593 53.050 -0.311 0.000 0.731 115 N CB -0.532 37.922 38.487 -0.055 0.000 0.886 115 N HN 0.267 nan 8.380 nan 0.000 0.547 116 R N -0.902 119.133 120.500 -0.775 0.000 2.709 116 R HA 0.436 4.774 4.340 -0.002 0.000 0.270 116 R C -1.276 174.622 176.300 -0.669 0.000 1.038 116 R CA -0.852 54.927 56.100 -0.535 0.000 0.872 116 R CB 0.372 30.565 30.300 -0.178 0.000 1.259 116 R HN -0.076 nan 8.270 nan 0.000 0.473 117 F N 1.314 121.248 119.950 -0.026 0.000 2.399 117 F HA 0.454 4.980 4.527 -0.002 0.000 0.342 117 F C 0.500 176.309 175.800 0.016 0.000 1.106 117 F CA -0.363 57.672 58.000 0.058 0.000 1.196 117 F CB 0.889 39.963 39.000 0.124 0.000 1.163 117 F HN 0.192 nan 8.300 nan 0.000 0.547 118 I N 2.159 122.840 120.570 0.184 0.000 2.493 118 I HA 0.317 4.486 4.170 -0.002 0.000 0.298 118 I C -0.415 175.720 176.117 0.031 0.000 0.998 118 I CA -0.839 60.516 61.300 0.091 0.000 1.137 118 I CB 1.693 39.685 38.000 -0.014 0.000 1.310 118 I HN 0.418 nan 8.210 nan 0.000 0.445 119 E N 5.843 126.050 120.200 0.012 0.000 2.155 119 E HA 0.433 4.782 4.350 -0.002 0.000 0.264 119 E C -1.036 175.571 176.600 0.012 0.000 0.886 119 E CA -0.684 55.712 56.400 -0.008 0.000 0.752 119 E CB 1.563 31.243 29.700 -0.034 0.000 1.133 119 E HN 0.329 nan 8.360 nan 0.000 0.414 120 I N 2.294 122.910 120.570 0.075 0.000 2.385 120 I HA 0.447 4.616 4.170 -0.002 0.000 0.294 120 I C 0.843 177.199 176.117 0.398 0.000 0.988 120 I CA -0.519 60.881 61.300 0.166 0.000 1.265 120 I CB 1.245 39.233 38.000 -0.021 0.000 1.388 120 I HN 0.409 nan 8.210 nan 0.000 0.480 121 G N 5.006 114.047 108.800 0.401 0.000 2.542 121 G HA2 0.608 4.567 3.960 -0.002 0.000 0.311 121 G HA3 0.608 4.567 3.960 -0.002 0.000 0.311 121 G C -1.365 173.808 174.900 0.455 0.000 1.298 121 G CA -0.346 45.068 45.100 0.522 0.000 0.973 121 G HN 0.325 nan 8.290 nan 0.000 0.487 122 V N 1.024 121.117 119.914 0.298 0.000 2.444 122 V HA 0.627 4.746 4.120 -0.002 0.000 0.294 122 V C 0.002 176.026 176.094 -0.116 0.000 1.022 122 V CA -0.625 61.777 62.300 0.170 0.000 0.850 122 V CB 1.651 33.604 31.823 0.217 0.000 0.992 122 V HN 0.806 nan 8.190 nan 0.000 0.426 123 T N 4.727 119.204 114.554 -0.128 0.000 2.807 123 T HA 0.388 4.737 4.350 -0.002 0.000 0.279 123 T C 1.025 175.836 174.700 0.186 0.000 0.993 123 T CA -0.659 61.288 62.100 -0.254 0.000 0.970 123 T CB 0.961 69.582 68.868 -0.410 0.000 0.950 123 T HN 0.804 nan 8.240 nan 0.000 0.441 124 R N 4.305 124.825 120.500 0.034 0.000 2.254 124 R HA 0.228 4.567 4.340 -0.002 0.000 0.195 124 R C 1.320 177.623 176.300 0.004 0.000 0.957 124 R CA -0.239 55.871 56.100 0.017 0.000 1.024 124 R CB 0.169 30.070 30.300 -0.665 0.000 0.952 124 R HN 0.452 nan 8.270 nan 0.000 0.484 125 R N 1.584 122.042 120.500 -0.070 0.000 0.815 125 R HA 0.055 4.393 4.340 -0.002 0.000 0.063 125 R C 0.049 176.380 176.300 0.052 0.000 0.638 125 R CA 0.731 56.816 56.100 -0.025 0.000 2.117 125 R CB -0.151 30.119 30.300 -0.050 0.000 0.568 125 R HN 0.310 nan 8.270 nan 0.000 0.775 126 E N 0.108 120.345 120.200 0.062 0.000 2.288 126 E HA 0.255 4.604 4.350 -0.002 0.000 0.268 126 E C 0.087 176.771 176.600 0.141 0.000 0.885 126 E CA -0.479 55.982 56.400 0.101 0.000 0.767 126 E CB 2.300 32.055 29.700 0.091 0.000 1.220 126 E HN 0.179 nan 8.360 nan 0.000 0.427 127 V N 1.770 121.783 119.914 0.164 0.000 2.795 127 V HA -0.096 4.023 4.120 -0.002 0.000 0.243 127 V C 1.877 178.109 176.094 0.231 0.000 1.069 127 V CA 1.744 64.168 62.300 0.205 0.000 1.089 127 V CB -0.364 31.570 31.823 0.184 0.000 0.756 127 V HN 0.931 nan 8.190 nan 0.000 0.471 128 H N 1.189 120.319 119.070 0.101 0.000 2.319 128 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 128 H C 2.170 177.565 175.328 0.112 0.000 1.092 128 H CA 2.874 58.952 56.048 0.050 0.000 1.302 128 H CB -0.646 29.110 29.762 -0.009 0.000 1.373 128 H HN 0.453 nan 8.280 nan 0.000 0.497 129 T N -0.202 114.363 114.554 0.018 0.000 2.607 129 T HA -0.257 4.092 4.350 -0.002 0.000 0.267 129 T C 1.646 176.356 174.700 0.016 0.000 1.049 129 T CA 1.769 63.856 62.100 -0.021 0.000 1.162 129 T CB -0.930 67.982 68.868 0.074 0.000 0.863 129 T HN 0.432 nan 8.240 nan 0.000 0.424 130 Y N 0.610 120.908 120.300 -0.004 0.000 2.165 130 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 130 Y C 2.260 178.156 175.900 -0.006 0.000 1.155 130 Y CA 1.262 59.360 58.100 -0.004 0.000 1.164 130 Y CB -0.720 37.758 38.460 0.030 0.000 0.978 130 Y HN 0.349 nan 8.280 nan 0.000 0.513 131 Y N 0.110 120.393 120.300 -0.030 0.000 2.040 131 Y HA -0.393 4.156 4.550 -0.002 0.000 0.275 131 Y C 2.197 177.965 175.900 -0.220 0.000 1.171 131 Y CA 2.451 60.478 58.100 -0.121 0.000 1.123 131 Y CB -0.664 37.736 38.460 -0.100 0.000 0.963 131 Y HN 0.126 nan 8.280 nan 0.000 0.493 132 L N 0.149 121.414 121.223 0.070 0.000 1.990 132 L HA -0.293 4.046 4.340 -0.002 0.000 0.213 132 L C 2.494 179.273 176.870 -0.151 0.000 1.072 132 L CA 1.894 56.710 54.840 -0.040 0.000 0.755 132 L CB -0.944 41.029 42.059 -0.143 0.000 0.889 132 L HN 0.309 nan 8.230 nan 0.000 0.432 133 E N 0.324 120.399 120.200 -0.207 0.000 2.095 133 E HA -0.344 4.004 4.350 -0.002 0.000 0.212 133 E C 2.228 178.620 176.600 -0.348 0.000 1.044 133 E CA 2.142 58.370 56.400 -0.286 0.000 0.857 133 E CB -0.157 29.301 29.700 -0.403 0.000 0.764 133 E HN 0.244 nan 8.360 nan 0.000 0.462 134 K N 0.245 120.368 120.400 -0.461 0.000 2.097 134 K HA -0.050 4.268 4.320 -0.002 0.000 0.205 134 K C 1.773 178.178 176.600 -0.325 0.000 1.050 134 K CA 1.158 57.185 56.287 -0.434 0.000 0.938 134 K CB -0.292 31.920 32.500 -0.480 0.000 0.718 134 K HN 0.147 nan 8.250 nan 0.000 0.442 135 A N 0.010 122.636 122.820 -0.324 0.000 2.070 135 A HA -0.123 4.196 4.320 -0.002 0.000 0.220 135 A C 1.589 179.101 177.584 -0.120 0.000 1.159 135 A CA 1.830 53.736 52.037 -0.218 0.000 0.656 135 A CB -0.457 18.451 19.000 -0.153 0.000 0.800 135 A HN 0.478 nan 8.150 nan 0.000 0.453 136 N N -1.836 116.785 118.700 -0.132 0.000 2.348 136 N HA 0.017 4.755 4.740 -0.002 0.000 0.183 136 N C 1.615 177.069 175.510 -0.093 0.000 1.094 136 N CA 0.534 53.531 53.050 -0.087 0.000 0.885 136 N CB 0.188 38.626 38.487 -0.081 0.000 1.065 136 N HN 0.432 nan 8.380 nan 0.000 0.472 137 K N 2.321 122.622 120.400 -0.164 0.000 1.974 137 K HA -0.032 4.287 4.320 -0.002 0.000 0.211 137 K C 1.906 178.449 176.600 -0.095 0.000 1.039 137 K CA 1.183 57.333 56.287 -0.229 0.000 0.947 137 K CB -0.501 31.772 32.500 -0.377 0.000 0.735 137 K HN 0.187 nan 8.250 nan 0.000 0.441 138 I N -0.461 120.061 120.570 -0.081 0.000 2.248 138 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 138 I C 1.199 177.373 176.117 0.096 0.000 1.107 138 I CA 2.027 63.368 61.300 0.069 0.000 1.373 138 I CB -0.638 37.360 38.000 -0.004 0.000 1.055 138 I HN 0.569 nan 8.210 nan 0.000 0.418 139 K N 1.744 122.157 120.400 0.021 0.000 2.960 139 K HA -0.273 4.045 4.320 -0.002 0.000 0.259 139 K C 0.566 177.192 176.600 0.045 0.000 1.025 139 K CA 0.780 57.086 56.287 0.032 0.000 0.756 139 K CB -1.484 31.056 32.500 0.067 0.000 1.221 139 K HN 0.858 nan 8.250 nan 0.000 0.483 140 S N -0.120 115.601 115.700 0.036 0.000 2.140 140 S HA 0.208 4.676 4.470 -0.002 0.000 0.218 140 S C 1.034 175.657 174.600 0.038 0.000 1.282 140 S CA 0.579 58.806 58.200 0.046 0.000 1.050 140 S CB 0.657 63.889 63.200 0.053 0.000 0.907 140 S HN 0.524 nan 8.310 nan 0.000 0.420 141 E N -0.705 119.524 120.200 0.048 0.000 2.521 141 E HA 0.222 4.571 4.350 -0.002 0.000 0.199 141 E C 0.333 176.970 176.600 0.062 0.000 1.006 141 E CA 0.065 56.495 56.400 0.049 0.000 1.630 141 E CB -0.368 29.362 29.700 0.051 0.000 2.725 141 E HN 0.608 nan 8.360 nan 0.000 1.103 142 K N 0.671 121.122 120.400 0.085 0.000 2.562 142 K HA 0.281 4.599 4.320 -0.002 0.000 0.201 142 K C -0.622 176.069 176.600 0.152 0.000 1.131 142 K CA 0.067 56.420 56.287 0.111 0.000 1.059 142 K CB 1.644 34.210 32.500 0.110 0.000 0.913 142 K HN -0.065 nan 8.250 nan 0.000 0.563 143 T N 0.886 115.523 114.554 0.140 0.000 2.814 143 T HA 0.070 4.419 4.350 -0.002 0.000 0.297 143 T C -0.475 174.293 174.700 0.115 0.000 0.956 143 T CA -0.034 62.162 62.100 0.161 0.000 1.123 143 T CB 0.401 69.337 68.868 0.114 0.000 0.902 143 T HN 0.139 nan 8.240 nan 0.000 0.528 144 H N 2.520 121.610 119.070 0.034 0.000 2.683 144 H HA 0.423 4.978 4.556 -0.002 0.000 0.339 144 H C -0.099 175.205 175.328 -0.040 0.000 1.081 144 H CA -0.211 55.836 56.048 -0.001 0.000 1.432 144 H CB 0.313 30.087 29.762 0.019 0.000 1.462 144 H HN 0.486 nan 8.280 nan 0.000 0.557 145 I N 3.958 124.351 120.570 -0.296 0.000 2.412 145 I HA 0.209 4.378 4.170 -0.002 0.000 0.296 145 I C -0.405 175.603 176.117 -0.181 0.000 0.987 145 I CA -0.391 60.749 61.300 -0.267 0.000 1.180 145 I CB 1.243 38.897 38.000 -0.577 0.000 1.340 145 I HN 0.649 nan 8.210 nan 0.000 0.455 146 H N 5.823 124.821 119.070 -0.120 0.000 2.744 146 H HA 0.533 5.088 4.556 -0.002 0.000 0.339 146 H C -1.164 174.077 175.328 -0.146 0.000 1.004 146 H CA -0.706 55.267 56.048 -0.123 0.000 1.257 146 H CB 1.224 30.990 29.762 0.006 0.000 1.552 146 H HN 0.311 nan 8.280 nan 0.000 0.522 147 I N 5.604 126.164 120.570 -0.017 0.000 2.441 147 I HA 0.250 4.419 4.170 -0.002 0.000 0.295 147 I C -0.808 175.243 176.117 -0.110 0.000 0.994 147 I CA -0.516 60.827 61.300 0.071 0.000 1.144 147 I CB 1.035 39.164 38.000 0.216 0.000 1.314 147 I HN 0.505 nan 8.210 nan 0.000 0.445 148 F N 3.120 123.203 119.950 0.220 0.000 2.520 148 F HA 0.500 5.026 4.527 -0.002 0.000 0.322 148 F C 0.349 176.199 175.800 0.083 0.000 1.103 148 F CA -0.520 57.572 58.000 0.154 0.000 0.926 148 F CB 2.107 41.156 39.000 0.082 0.000 1.154 148 F HN 0.364 nan 8.300 nan 0.000 0.453 149 S N 1.659 117.515 115.700 0.260 0.000 2.566 149 S HA 0.513 4.981 4.470 -0.002 0.000 0.298 149 S C 0.362 175.073 174.600 0.185 0.000 1.083 149 S CA -0.766 57.580 58.200 0.242 0.000 0.978 149 S CB 1.301 64.637 63.200 0.227 0.000 1.073 149 S HN 0.416 nan 8.310 nan 0.000 0.491 150 F N 1.832 121.834 119.950 0.086 0.000 2.095 150 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 150 F C 3.266 178.867 175.800 -0.332 0.000 1.104 150 F CA 1.687 59.626 58.000 -0.101 0.000 1.232 150 F CB -1.513 37.441 39.000 -0.077 0.000 0.987 150 F HN 0.846 nan 8.300 nan 0.000 0.475 151 T N -1.225 113.348 114.554 0.032 0.000 2.814 151 T HA -0.202 4.146 4.350 -0.002 0.000 0.264 151 T C 1.850 176.657 174.700 0.178 0.000 1.050 151 T CA 2.169 64.283 62.100 0.023 0.000 1.147 151 T CB -0.919 68.019 68.868 0.115 0.000 0.833 151 T HN 0.815 nan 8.240 nan 0.000 0.498 152 G N 0.776 109.729 108.800 0.255 0.000 2.184 152 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.206 152 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.206 152 G C -0.198 174.869 174.900 0.279 0.000 0.995 152 G CA 0.386 45.763 45.100 0.462 0.000 0.651 152 G HN 1.091 nan 8.290 nan 0.000 0.511 153 E N 0.832 121.162 120.200 0.217 0.000 2.250 153 E HA 0.670 5.019 4.350 -0.002 0.000 0.265 153 E C -0.071 176.641 176.600 0.187 0.000 1.033 153 E CA -0.439 56.065 56.400 0.173 0.000 0.888 153 E CB 1.219 31.000 29.700 0.135 0.000 1.151 153 E HN 0.567 nan 8.360 nan 0.000 0.412 154 E N 1.760 122.058 120.200 0.164 0.000 2.410 154 E HA 0.563 4.911 4.350 -0.002 0.000 0.269 154 E C -0.915 175.787 176.600 0.169 0.000 0.937 154 E CA -1.192 55.295 56.400 0.145 0.000 0.793 154 E CB 2.126 31.945 29.700 0.198 0.000 1.314 154 E HN 0.517 nan 8.360 nan 0.000 0.447 155 M N 1.333 120.994 119.600 0.102 0.000 2.255 155 M HA 0.559 5.038 4.480 -0.002 0.000 0.275 155 M C -2.072 174.149 176.300 -0.131 0.000 1.050 155 M CA -0.296 55.047 55.300 0.072 0.000 0.978 155 M CB 1.979 34.630 32.600 0.084 0.000 1.761 155 M HN 0.831 nan 8.290 nan 0.000 0.479 156 A N 2.632 125.171 122.820 -0.468 0.000 2.282 156 A HA 0.873 5.192 4.320 -0.002 0.000 0.324 156 A C -0.420 176.978 177.584 -0.311 0.000 1.119 156 A CA -0.570 51.047 52.037 -0.700 0.000 0.880 156 A CB 1.098 19.232 19.000 -1.443 0.000 1.294 156 A HN 0.715 nan 8.150 nan 0.000 0.493 157 T N 1.869 116.171 114.554 -0.420 0.000 2.870 157 T HA 0.312 4.661 4.350 -0.002 0.000 0.300 157 T C -0.090 174.489 174.700 -0.202 0.000 0.989 157 T CA 0.174 62.112 62.100 -0.270 0.000 1.139 157 T CB 0.060 68.659 68.868 -0.447 0.000 0.920 157 T HN 0.609 nan 8.240 nan 0.000 0.537 158 K N 1.839 122.191 120.400 -0.081 0.000 3.077 158 K HA -0.226 4.092 4.320 -0.002 0.000 0.264 158 K C 0.775 177.375 176.600 0.001 0.000 1.008 158 K CA 0.302 56.578 56.287 -0.018 0.000 0.740 158 K CB -2.079 30.438 32.500 0.029 0.000 1.273 158 K HN 1.030 nan 8.250 nan 0.000 0.477 159 A N 0.299 123.099 122.820 -0.032 0.000 2.681 159 A HA -0.252 4.066 4.320 -0.002 0.000 0.304 159 A C 0.141 177.797 177.584 0.120 0.000 1.516 159 A CA 1.565 53.667 52.037 0.109 0.000 0.837 159 A CB -0.948 18.202 19.000 0.249 0.000 0.998 159 A HN 0.606 nan 8.150 nan 0.000 0.466 160 D N -1.711 118.622 120.400 -0.112 0.000 2.303 160 D HA 0.551 5.189 4.640 -0.002 0.000 0.236 160 D C 0.239 176.484 176.300 -0.091 0.000 1.068 160 D CA -0.429 53.609 54.000 0.063 0.000 0.830 160 D CB 0.343 41.239 40.800 0.160 0.000 1.109 160 D HN 0.269 nan 8.370 nan 0.000 0.496 161 Y N 2.232 122.629 120.300 0.163 0.000 2.458 161 Y HA 0.110 4.658 4.550 -0.002 0.000 0.256 161 Y C 1.951 178.063 175.900 0.354 0.000 1.159 161 Y CA -0.058 58.180 58.100 0.230 0.000 1.261 161 Y CB 0.423 38.984 38.460 0.168 0.000 1.119 161 Y HN 0.497 nan 8.280 nan 0.000 0.524 162 T N 0.316 115.044 114.554 0.290 0.000 10.123 162 T HA -0.282 4.066 4.350 -0.002 0.000 0.405 162 T C 0.078 174.892 174.700 0.190 0.000 1.550 162 T CA 1.757 63.991 62.100 0.224 0.000 2.509 162 T CB -1.340 67.704 68.868 0.293 0.000 2.883 162 T HN 0.143 nan 8.240 nan 0.000 1.132 163 L N 1.774 123.103 121.223 0.176 0.000 2.342 163 L HA 0.517 4.856 4.340 -0.002 0.000 0.271 163 L C 0.054 176.974 176.870 0.083 0.000 1.008 163 L CA -1.333 53.545 54.840 0.063 0.000 0.818 163 L CB 1.484 43.479 42.059 -0.106 0.000 1.296 163 L HN 0.226 nan 8.230 nan 0.000 0.427 164 D N 0.473 120.900 120.400 0.046 0.000 2.525 164 D HA -0.086 4.553 4.640 -0.002 0.000 0.235 164 D C 0.598 176.917 176.300 0.031 0.000 1.137 164 D CA 0.079 54.101 54.000 0.036 0.000 0.868 164 D CB 0.752 41.564 40.800 0.020 0.000 1.180 164 D HN 0.522 nan 8.370 nan 0.000 0.465 165 E N 1.140 121.357 120.200 0.028 0.000 2.338 165 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 165 E C 1.431 178.040 176.600 0.014 0.000 1.007 165 E CA 0.965 57.378 56.400 0.023 0.000 0.849 165 E CB 0.019 29.719 29.700 0.000 0.000 0.774 165 E HN 0.867 nan 8.360 nan 0.000 0.506 166 E N 0.040 120.243 120.200 0.005 0.000 2.385 166 E HA 0.001 4.350 4.350 -0.002 0.000 0.194 166 E C 1.681 178.277 176.600 -0.007 0.000 1.013 166 E CA 0.428 56.826 56.400 -0.003 0.000 0.866 166 E CB 0.187 29.883 29.700 -0.008 0.000 0.832 166 E HN -0.097 nan 8.360 nan 0.000 0.500 167 S N 1.080 116.775 115.700 -0.008 0.000 2.371 167 S HA -0.002 4.467 4.470 -0.002 0.000 0.224 167 S C 1.902 176.483 174.600 -0.032 0.000 1.029 167 S CA 0.759 58.940 58.200 -0.031 0.000 0.978 167 S CB -0.093 63.077 63.200 -0.050 0.000 0.833 167 S HN 0.305 nan 8.310 nan 0.000 0.466 168 R N 1.409 121.917 120.500 0.014 0.000 2.115 168 R HA 0.084 4.422 4.340 -0.002 0.000 0.230 168 R C 2.429 178.780 176.300 0.083 0.000 1.111 168 R CA 1.093 57.250 56.100 0.095 0.000 0.976 168 R CB -0.418 30.004 30.300 0.204 0.000 0.870 168 R HN 0.374 nan 8.270 nan 0.000 0.445 169 A N 1.496 124.340 122.820 0.040 0.000 1.930 169 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 169 A C 2.067 179.649 177.584 -0.003 0.000 1.175 169 A CA 0.845 52.894 52.037 0.019 0.000 0.627 169 A CB -0.315 18.681 19.000 -0.006 0.000 0.815 169 A HN 0.168 nan 8.150 nan 0.000 0.443 170 R N -0.791 119.699 120.500 -0.017 0.000 2.139 170 R HA -0.116 4.222 4.340 -0.002 0.000 0.243 170 R C 1.783 178.057 176.300 -0.045 0.000 1.145 170 R CA 1.594 57.675 56.100 -0.032 0.000 0.976 170 R CB -0.422 29.857 30.300 -0.036 0.000 0.866 170 R HN 0.603 nan 8.270 nan 0.000 0.449 171 I N 0.371 120.905 120.570 -0.060 0.000 2.339 171 I HA -0.201 3.967 4.170 -0.002 0.000 0.245 171 I C 1.942 178.018 176.117 -0.067 0.000 1.096 171 I CA 1.134 62.356 61.300 -0.129 0.000 1.408 171 I CB -0.046 37.770 38.000 -0.306 0.000 1.092 171 I HN -0.012 nan 8.210 nan 0.000 0.423 172 K N 0.273 120.692 120.400 0.031 0.000 2.152 172 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 172 K C 1.962 178.658 176.600 0.160 0.000 1.048 172 K CA 1.848 58.218 56.287 0.138 0.000 0.933 172 K CB -0.393 32.215 32.500 0.181 0.000 0.721 172 K HN 0.343 nan 8.250 nan 0.000 0.447 173 T N 0.858 115.441 114.554 0.048 0.000 2.643 173 T HA -0.179 4.169 4.350 -0.002 0.000 0.264 173 T C 1.856 176.598 174.700 0.070 0.000 1.045 173 T CA 1.657 63.771 62.100 0.023 0.000 1.155 173 T CB -0.204 68.650 68.868 -0.023 0.000 0.863 173 T HN 0.175 nan 8.240 nan 0.000 0.420 174 R N 1.182 121.696 120.500 0.023 0.000 2.115 174 R HA 0.118 4.457 4.340 -0.002 0.000 0.230 174 R C 2.202 178.519 176.300 0.029 0.000 1.111 174 R CA 1.187 57.290 56.100 0.005 0.000 0.976 174 R CB -0.938 29.338 30.300 -0.039 0.000 0.870 174 R HN 0.406 nan 8.270 nan 0.000 0.445 175 L N -0.725 120.502 121.223 0.008 0.000 2.109 175 L HA -0.066 4.272 4.340 -0.002 0.000 0.207 175 L C 1.925 178.843 176.870 0.079 0.000 1.086 175 L CA 0.944 55.732 54.840 -0.088 0.000 0.760 175 L CB -0.461 41.396 42.059 -0.336 0.000 0.910 175 L HN 0.134 nan 8.230 nan 0.000 0.437 176 F N 0.908 120.860 119.950 0.003 0.000 2.031 176 F HA -0.229 4.297 4.527 -0.002 0.000 0.295 176 F C 2.741 178.546 175.800 0.008 0.000 1.133 176 F CA 2.082 60.090 58.000 0.013 0.000 1.188 176 F CB -1.008 37.984 39.000 -0.013 0.000 0.974 176 F HN -0.002 nan 8.300 nan 0.000 0.473 177 T N 1.038 115.716 114.554 0.207 0.000 2.624 177 T HA -0.314 4.035 4.350 -0.002 0.000 0.266 177 T C 2.063 176.825 174.700 0.102 0.000 1.050 177 T CA 2.213 64.378 62.100 0.108 0.000 1.163 177 T CB -0.865 68.037 68.868 0.057 0.000 0.861 177 T HN 0.175 nan 8.240 nan 0.000 0.443 178 I N 1.134 121.788 120.570 0.140 0.000 2.127 178 I HA -0.194 3.974 4.170 -0.002 0.000 0.241 178 I C 2.820 179.047 176.117 0.184 0.000 1.075 178 I CA 1.497 62.939 61.300 0.237 0.000 1.334 178 I CB -0.355 37.846 38.000 0.335 0.000 1.040 178 I HN 0.209 nan 8.210 nan 0.000 0.405 179 R N 1.600 122.178 120.500 0.129 0.000 2.307 179 R HA -0.130 4.208 4.340 -0.002 0.000 0.199 179 R C 1.618 177.639 176.300 -0.466 0.000 1.000 179 R CA 1.359 57.309 56.100 -0.250 0.000 1.023 179 R CB -0.063 29.832 30.300 -0.675 0.000 0.908 179 R HN 0.532 nan 8.270 nan 0.000 0.473 180 Q N -0.571 119.092 119.800 -0.229 0.000 2.396 180 Q HA 0.140 4.479 4.340 -0.002 0.000 0.220 180 Q C 1.455 177.376 176.000 -0.132 0.000 0.900 180 Q CA 0.489 56.173 55.803 -0.198 0.000 0.925 180 Q CB 0.019 28.692 28.738 -0.107 0.000 1.065 180 Q HN 0.140 nan 8.270 nan 0.000 0.535 181 E N 1.151 121.297 120.200 -0.090 0.000 2.058 181 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 181 E C 1.812 178.229 176.600 -0.306 0.000 0.997 181 E CA 1.897 58.238 56.400 -0.099 0.000 0.801 181 E CB -0.119 29.630 29.700 0.081 0.000 0.746 181 E HN 0.420 nan 8.360 nan 0.000 0.450 182 M N -0.627 118.688 119.600 -0.475 0.000 2.067 182 M HA -0.178 4.300 4.480 -0.002 0.000 0.260 182 M C 2.357 178.566 176.300 -0.152 0.000 1.069 182 M CA 1.630 56.646 55.300 -0.474 0.000 1.117 182 M CB -0.350 32.079 32.600 -0.286 0.000 1.334 182 M HN 0.200 nan 8.290 nan 0.000 0.407 183 A N -0.155 122.624 122.820 -0.069 0.000 1.892 183 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 183 A C 2.145 179.710 177.584 -0.032 0.000 1.188 183 A CA 2.199 54.231 52.037 -0.007 0.000 0.631 183 A CB -1.126 17.792 19.000 -0.136 0.000 0.822 183 A HN 0.537 nan 8.150 nan 0.000 0.447 184 S N -0.869 114.790 115.700 -0.069 0.000 2.711 184 S HA -0.036 4.433 4.470 -0.002 0.000 0.237 184 S C 1.120 175.692 174.600 -0.047 0.000 0.971 184 S CA 0.953 59.123 58.200 -0.050 0.000 0.964 184 S CB -0.443 62.727 63.200 -0.049 0.000 0.775 184 S HN 0.608 nan 8.310 nan 0.000 0.540 185 R N -1.365 119.101 120.500 -0.056 0.000 2.504 185 R HA 0.235 4.574 4.340 -0.002 0.000 0.341 185 R C 1.183 177.467 176.300 -0.028 0.000 0.905 185 R CA 0.250 56.322 56.100 -0.047 0.000 1.133 185 R CB 0.193 30.444 30.300 -0.081 0.000 1.704 185 R HN 0.333 nan 8.270 nan 0.000 0.503 186 G N 1.350 110.144 108.800 -0.010 0.000 2.143 186 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.249 186 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.249 186 G C 0.584 175.491 174.900 0.011 0.000 0.981 186 G CA -0.006 45.101 45.100 0.011 0.000 0.665 186 G HN 0.083 nan 8.290 nan 0.000 0.528 187 L N -0.553 120.665 121.223 -0.008 0.000 2.202 187 L HA 0.268 4.606 4.340 -0.002 0.000 0.205 187 L C 2.464 179.357 176.870 0.039 0.000 1.083 187 L CA 1.448 56.272 54.840 -0.027 0.000 0.790 187 L CB -1.452 40.523 42.059 -0.140 0.000 0.942 187 L HN 0.604 nan 8.230 nan 0.000 0.452 188 W N 1.472 122.721 121.300 -0.086 0.000 2.363 188 W HA -0.242 4.417 4.660 -0.002 0.000 0.296 188 W C 1.971 178.491 176.519 0.003 0.000 1.212 188 W CA 1.669 59.002 57.345 -0.019 0.000 1.260 188 W CB -0.080 29.334 29.460 -0.077 0.000 1.131 188 W HN 0.329 nan 8.180 nan 0.000 0.530 189 D N -0.015 120.365 120.400 -0.033 0.000 2.321 189 D HA -0.273 4.366 4.640 -0.002 0.000 0.194 189 D C 2.093 178.253 176.300 -0.233 0.000 1.013 189 D CA 2.790 56.720 54.000 -0.116 0.000 0.863 189 D CB -0.624 40.166 40.800 -0.016 0.000 1.011 189 D HN 0.148 nan 8.370 nan 0.000 0.457 190 S N -1.299 114.318 115.700 -0.138 0.000 2.436 190 S HA -0.110 4.358 4.470 -0.002 0.000 0.228 190 S C 1.792 176.303 174.600 -0.148 0.000 1.014 190 S CA 0.199 58.324 58.200 -0.125 0.000 0.950 190 S CB -0.515 62.654 63.200 -0.052 0.000 0.784 190 S HN 0.305 nan 8.310 nan 0.000 0.504 191 F N 3.042 122.787 119.950 -0.342 0.000 2.154 191 F HA -0.045 4.481 4.527 -0.002 0.000 0.301 191 F C 2.289 177.735 175.800 -0.590 0.000 1.087 191 F CA 1.814 59.572 58.000 -0.404 0.000 1.274 191 F CB -0.487 38.275 39.000 -0.396 0.000 1.009 191 F HN 0.176 nan 8.300 nan 0.000 0.485 192 R N -0.081 119.837 120.500 -0.970 0.000 2.073 192 R HA -0.149 4.190 4.340 -0.002 0.000 0.229 192 R C 2.245 178.208 176.300 -0.561 0.000 1.120 192 R CA 1.630 57.127 56.100 -1.005 0.000 0.967 192 R CB -0.288 29.378 30.300 -1.057 0.000 0.862 192 R HN 0.370 nan 8.270 nan 0.000 0.436 193 Q N 0.134 119.697 119.800 -0.395 0.000 2.050 193 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 193 Q C 2.025 177.896 176.000 -0.214 0.000 0.980 193 Q CA 2.148 57.806 55.803 -0.242 0.000 0.840 193 Q CB -0.126 28.511 28.738 -0.168 0.000 0.898 193 Q HN 0.410 nan 8.270 nan 0.000 0.424 194 S N 0.730 116.300 115.700 -0.216 0.000 2.512 194 S HA -0.223 4.246 4.470 -0.002 0.000 0.253 194 S C 0.850 175.351 174.600 -0.164 0.000 0.984 194 S CA 0.679 58.789 58.200 -0.149 0.000 0.962 194 S CB -0.300 62.848 63.200 -0.086 0.000 0.747 194 S HN 0.313 nan 8.310 nan 0.000 0.525 195 E N 2.145 122.206 120.200 -0.232 0.000 2.214 195 E HA 0.018 4.367 4.350 -0.002 0.000 0.291 195 E C 0.241 176.776 176.600 -0.109 0.000 1.137 195 E CA -0.243 56.037 56.400 -0.201 0.000 1.175 195 E CB -0.043 29.510 29.700 -0.244 0.000 1.071 195 E HN 0.305 nan 8.360 nan 0.000 0.467 196 R N 0.914 121.363 120.500 -0.085 0.000 2.679 196 R HA 0.157 4.496 4.340 -0.002 0.000 0.268 196 R C 0.171 176.443 176.300 -0.048 0.000 1.044 196 R CA 0.449 56.513 56.100 -0.061 0.000 1.105 196 R CB 1.144 31.411 30.300 -0.055 0.000 0.989 196 R HN 0.464 nan 8.270 nan 0.000 0.447 197 G N 0.000 108.773 108.800 -0.046 0.000 5.446 197 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 197 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 197 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925