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 1fcz_1_A DATA FIRST_RESID 183 DATA SEQUENCE SPQLEELITK VSKAHQETFP SLCQLGKYTT NSSADHRVQL DLGLWDKFSE DATA SEQUENCE LATKCIIKIV EFAKRLPGFT GLSIADQITL LKAACLDILM LRICTRYTPE DATA SEQUENCE QDTMTFSDGL TLNRTQMHNA GFGPLTDLVF AFAGQLLPLE MDDTETGLLS DATA SEQUENCE AICLICGDRM DLEEPEKVDK LQEPLLEALR LYARRRRPSQ PYMFPRMLMK DATA SEQUENCE ITDLRGISTK GAERAITLKM EIPGPMPPLI REMLE 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 183 S HA 0.000 nan 4.470 nan 0.000 0.327 183 S C 0.000 174.605 174.600 0.008 0.000 1.055 183 S CA 0.000 58.203 58.200 0.005 0.000 1.107 183 S CB 0.000 63.202 63.200 0.003 0.000 0.593 184 P HA -0.045 nan 4.420 nan 0.000 0.216 184 P C 1.261 178.568 177.300 0.011 0.000 1.150 184 P CA 1.379 64.486 63.100 0.010 0.000 0.837 184 P CB -0.032 31.673 31.700 0.008 0.000 0.786 185 Q N -1.224 118.581 119.800 0.009 0.000 2.119 185 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 185 Q C 2.068 178.074 176.000 0.010 0.000 0.972 185 Q CA 0.915 56.723 55.803 0.008 0.000 0.847 185 Q CB -0.706 28.036 28.738 0.006 0.000 0.903 185 Q HN 0.162 nan 8.270 nan 0.000 0.433 186 L N 1.018 122.248 121.223 0.011 0.000 2.056 186 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 186 L C 1.996 178.878 176.870 0.020 0.000 1.078 186 L CA 1.690 56.538 54.840 0.013 0.000 0.749 186 L CB -0.242 41.823 42.059 0.010 0.000 0.901 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 E N -0.140 120.075 120.200 0.024 0.000 2.085 187 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 187 E C 2.062 178.679 176.600 0.029 0.000 0.994 187 E CA 1.164 57.585 56.400 0.035 0.000 0.801 187 E CB -0.234 29.487 29.700 0.034 0.000 0.743 187 E HN 0.582 nan 8.360 nan 0.000 0.453 188 E N 0.536 120.748 120.200 0.020 0.000 2.150 188 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 188 E C 2.213 178.819 176.600 0.010 0.000 0.985 188 E CA 0.291 56.700 56.400 0.016 0.000 0.814 188 E CB -0.198 29.509 29.700 0.012 0.000 0.752 188 E HN 0.133 nan 8.360 nan 0.000 0.466 189 L N 1.165 122.393 121.223 0.008 0.000 2.046 189 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 189 L C 2.156 179.023 176.870 -0.004 0.000 1.077 189 L CA 1.302 56.142 54.840 0.001 0.000 0.747 189 L CB -0.433 41.627 42.059 0.003 0.000 0.896 189 L HN 0.020 nan 8.230 nan 0.000 0.432 190 I N -0.477 120.093 120.570 -0.001 0.000 2.118 190 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 190 I C 2.402 178.499 176.117 -0.033 0.000 1.070 190 I CA 2.072 63.356 61.300 -0.027 0.000 1.327 190 I CB -0.814 37.187 38.000 0.002 0.000 1.034 190 I HN 0.502 nan 8.210 nan 0.000 0.405 191 T N -1.846 112.707 114.554 -0.001 0.000 2.951 191 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 191 T C 1.798 176.506 174.700 0.014 0.000 1.073 191 T CA 0.675 62.780 62.100 0.008 0.000 1.134 191 T CB -0.218 68.665 68.868 0.025 0.000 0.884 191 T HN 0.265 nan 8.240 nan 0.000 0.479 192 K N 0.719 121.125 120.400 0.010 0.000 2.026 192 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 192 K C 2.328 178.939 176.600 0.018 0.000 1.048 192 K CA 1.402 57.694 56.287 0.009 0.000 0.929 192 K CB -0.468 32.029 32.500 -0.005 0.000 0.713 192 K HN 0.210 nan 8.250 nan 0.000 0.439 193 V N 0.496 120.418 119.914 0.013 0.000 2.379 193 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 193 V C 2.340 178.522 176.094 0.146 0.000 1.044 193 V CA 1.785 64.118 62.300 0.056 0.000 1.036 193 V CB -0.275 31.564 31.823 0.027 0.000 0.664 193 V HN 0.338 nan 8.190 nan 0.000 0.453 194 S N -0.466 115.270 115.700 0.060 0.000 2.359 194 S HA -0.291 4.179 4.470 -0.000 0.000 0.224 194 S C 2.163 176.844 174.600 0.136 0.000 1.035 194 S CA 2.242 60.484 58.200 0.070 0.000 1.018 194 S CB -0.276 62.914 63.200 -0.016 0.000 0.876 194 S HN 0.608 nan 8.310 nan 0.000 0.448 195 K N 0.424 120.883 120.400 0.099 0.000 2.057 195 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 195 K C 2.189 178.867 176.600 0.130 0.000 1.050 195 K CA 1.095 57.438 56.287 0.093 0.000 0.935 195 K CB -0.490 32.045 32.500 0.059 0.000 0.715 195 K HN 0.365 nan 8.250 nan 0.000 0.439 196 A N 0.706 123.627 122.820 0.168 0.000 1.940 196 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 196 A C 1.951 179.784 177.584 0.415 0.000 1.176 196 A CA 2.020 54.207 52.037 0.250 0.000 0.631 196 A CB -0.910 18.185 19.000 0.158 0.000 0.814 196 A HN 0.630 nan 8.150 nan 0.000 0.446 197 H N -0.375 118.892 119.070 0.329 0.000 2.326 197 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 197 H C 2.132 177.501 175.328 0.068 0.000 1.081 197 H CA 2.206 58.289 56.048 0.059 0.000 1.334 197 H CB -0.197 29.542 29.762 -0.039 0.000 1.385 197 H HN 0.574 nan 8.280 nan 0.000 0.504 198 Q N -0.061 119.771 119.800 0.054 0.000 2.167 198 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 198 Q C 1.692 177.669 176.000 -0.038 0.000 0.970 198 Q CA 1.505 57.294 55.803 -0.023 0.000 0.855 198 Q CB 0.150 28.922 28.738 0.057 0.000 0.911 198 Q HN 0.667 nan 8.270 nan 0.000 0.438 199 E N -0.229 119.979 120.200 0.014 0.000 2.489 199 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 199 E C 1.015 177.624 176.600 0.015 0.000 1.057 199 E CA 1.009 57.418 56.400 0.015 0.000 0.866 199 E CB 0.385 30.108 29.700 0.039 0.000 0.916 199 E HN 0.363 nan 8.360 nan 0.000 0.500 200 T N -2.430 112.127 114.554 0.004 0.000 3.040 200 T HA 0.193 4.542 4.350 -0.000 0.000 0.266 200 T C -0.027 174.692 174.700 0.032 0.000 1.005 200 T CA -0.497 61.615 62.100 0.020 0.000 0.906 200 T CB -0.003 68.905 68.868 0.068 0.000 1.082 200 T HN 0.063 nan 8.240 nan 0.000 0.531 201 F N 2.061 121.844 119.950 -0.278 0.000 3.358 201 F HA 0.411 4.937 4.527 -0.000 0.000 0.396 201 F C -3.003 172.645 175.800 -0.253 0.000 1.225 201 F CA -1.909 55.896 58.000 -0.325 0.000 1.280 201 F CB 1.362 40.019 39.000 -0.572 0.000 2.012 201 F HN -0.106 nan 8.300 nan 0.000 0.685 202 P HA 0.062 nan 4.420 nan 0.000 0.266 202 P C -0.484 176.579 177.300 -0.394 0.000 1.193 202 P CA 0.217 63.122 63.100 -0.325 0.000 0.770 202 P CB 0.774 32.319 31.700 -0.259 0.000 0.836 203 S N 2.261 117.849 115.700 -0.187 0.000 2.585 203 S HA 0.070 4.540 4.470 -0.000 0.000 0.273 203 S C 1.164 175.685 174.600 -0.132 0.000 1.339 203 S CA -0.582 57.550 58.200 -0.113 0.000 1.028 203 S CB 0.194 63.377 63.200 -0.028 0.000 0.906 203 S HN 0.333 nan 8.310 nan 0.000 0.528 204 L N 2.306 123.472 121.223 -0.095 0.000 2.081 204 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 204 L C 2.618 179.452 176.870 -0.059 0.000 1.080 204 L CA 2.191 56.981 54.840 -0.082 0.000 0.754 204 L CB -1.188 40.838 42.059 -0.054 0.000 0.893 204 L HN 1.051 nan 8.230 nan 0.000 0.433 205 C N -1.655 117.620 119.300 -0.042 0.000 2.435 205 C HA -0.108 4.352 4.460 -0.000 0.000 0.279 205 C C 2.430 177.402 174.990 -0.030 0.000 1.321 205 C CA 0.617 59.618 59.018 -0.029 0.000 1.752 205 C CB -1.251 26.479 27.740 -0.016 0.000 1.959 205 C HN 0.633 nan 8.230 nan 0.000 0.500 206 Q N 0.365 120.140 119.800 -0.042 0.000 2.369 206 Q HA 0.236 4.576 4.340 -0.000 0.000 0.206 206 Q C 0.287 176.263 176.000 -0.041 0.000 0.963 206 Q CA 0.508 56.286 55.803 -0.042 0.000 0.894 206 Q CB 0.009 28.713 28.738 -0.057 0.000 0.965 206 Q HN 0.712 nan 8.270 nan 0.000 0.475 207 L N 0.092 121.287 121.223 -0.047 0.000 2.307 207 L HA 0.379 4.719 4.340 -0.000 0.000 0.282 207 L C 0.456 177.327 176.870 0.001 0.000 1.051 207 L CA -0.893 53.928 54.840 -0.031 0.000 0.804 207 L CB 1.372 43.399 42.059 -0.053 0.000 1.197 207 L HN -0.028 nan 8.230 nan 0.000 0.431 208 G N 3.178 111.995 108.800 0.027 0.000 2.444 208 G HA2 0.191 4.151 3.960 -0.000 0.000 0.303 208 G HA3 0.191 4.151 3.960 -0.000 0.000 0.303 208 G C -0.094 174.871 174.900 0.109 0.000 1.032 208 G CA -0.464 44.669 45.100 0.054 0.000 1.137 208 G HN 0.530 nan 8.290 nan 0.000 0.430 209 K N 1.272 121.721 120.400 0.080 0.000 2.295 209 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 209 K C -0.541 176.163 176.600 0.174 0.000 1.011 209 K CA 0.046 56.379 56.287 0.078 0.000 0.953 209 K CB 0.925 33.438 32.500 0.022 0.000 0.956 209 K HN 0.718 nan 8.250 nan 0.000 0.477 210 Y N -2.140 118.181 120.300 0.035 0.000 2.625 210 Y HA 0.511 5.061 4.550 -0.000 0.000 0.338 210 Y C -0.612 175.320 175.900 0.053 0.000 1.123 210 Y CA -1.153 56.969 58.100 0.036 0.000 1.046 210 Y CB 1.291 39.769 38.460 0.028 0.000 1.299 210 Y HN 0.642 nan 8.280 nan 0.000 0.464 211 T N -1.160 113.462 114.554 0.113 0.000 2.910 211 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 211 T C -0.781 173.988 174.700 0.115 0.000 1.050 211 T CA -0.607 61.510 62.100 0.028 0.000 1.011 211 T CB 1.698 70.596 68.868 0.050 0.000 1.195 211 T HN 1.003 nan 8.240 nan 0.000 0.540 212 T N 0.085 114.682 114.554 0.072 0.000 2.906 212 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 212 T C 0.020 174.763 174.700 0.072 0.000 1.061 212 T CA -0.717 61.439 62.100 0.093 0.000 1.000 212 T CB 1.119 70.041 68.868 0.090 0.000 1.103 212 T HN 0.782 nan 8.240 nan 0.000 0.486 213 N N 1.474 120.216 118.700 0.069 0.000 2.268 213 N HA 0.149 4.889 4.740 -0.000 0.000 0.204 213 N C -0.105 175.441 175.510 0.061 0.000 1.124 213 N CA -0.418 52.668 53.050 0.059 0.000 0.838 213 N CB 0.146 38.665 38.487 0.053 0.000 0.994 213 N HN 0.266 nan 8.380 nan 0.000 0.489 214 S N 0.585 116.324 115.700 0.064 0.000 2.533 214 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 214 S C 0.312 174.951 174.600 0.065 0.000 1.304 214 S CA -0.395 57.844 58.200 0.065 0.000 1.063 214 S CB 0.241 63.481 63.200 0.067 0.000 0.881 214 S HN 0.371 nan 8.310 nan 0.000 0.493 215 S N 1.672 117.413 115.700 0.067 0.000 3.410 215 S HA -0.258 4.212 4.470 -0.000 0.000 0.369 215 S C 1.122 175.754 174.600 0.053 0.000 0.961 215 S CA 0.467 58.703 58.200 0.059 0.000 1.248 215 S CB -1.223 61.993 63.200 0.028 0.000 0.914 215 S HN 0.949 nan 8.310 nan 0.000 0.497 216 A N 0.116 122.978 122.820 0.070 0.000 2.147 216 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 216 A C 1.539 179.154 177.584 0.052 0.000 1.160 216 A CA 0.647 52.718 52.037 0.056 0.000 0.781 216 A CB 0.142 19.174 19.000 0.053 0.000 0.842 216 A HN 0.545 nan 8.150 nan 0.000 0.475 217 D N -1.361 119.091 120.400 0.087 0.000 2.479 217 D HA 0.095 4.735 4.640 -0.000 0.000 0.216 217 D C -0.117 176.257 176.300 0.123 0.000 1.110 217 D CA 0.213 54.261 54.000 0.080 0.000 0.841 217 D CB 0.326 41.167 40.800 0.068 0.000 1.040 217 D HN 0.701 nan 8.370 nan 0.000 0.505 218 H N -0.822 118.229 119.070 -0.031 0.000 2.894 218 H HA 0.453 5.009 4.556 -0.000 0.000 0.367 218 H C -0.529 174.756 175.328 -0.072 0.000 1.144 218 H CA -0.637 55.380 56.048 -0.053 0.000 1.180 218 H CB 1.021 30.762 29.762 -0.036 0.000 1.758 218 H HN -0.299 nan 8.280 nan 0.000 0.541 219 R N 1.774 122.137 120.500 -0.228 0.000 2.442 219 R HA 0.383 4.723 4.340 -0.000 0.000 0.291 219 R C 0.244 176.349 176.300 -0.325 0.000 1.069 219 R CA -0.243 55.625 56.100 -0.388 0.000 1.022 219 R CB 1.004 30.908 30.300 -0.661 0.000 0.976 219 R HN 0.537 nan 8.270 nan 0.000 0.443 220 V N -0.046 119.753 119.914 -0.192 0.000 3.126 220 V HA 0.228 4.348 4.120 -0.000 0.000 0.314 220 V C 1.051 177.199 176.094 0.090 0.000 1.138 220 V CA -0.906 61.336 62.300 -0.096 0.000 1.034 220 V CB 1.922 33.643 31.823 -0.170 0.000 1.075 220 V HN 0.853 nan 8.190 nan 0.000 0.442 221 Q N 0.304 120.130 119.800 0.043 0.000 2.084 221 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 221 Q C -0.146 175.847 176.000 -0.012 0.000 0.978 221 Q CA 1.951 57.773 55.803 0.031 0.000 0.844 221 Q CB 0.149 28.884 28.738 -0.005 0.000 0.898 221 Q HN 0.700 nan 8.270 nan 0.000 0.426 222 L N 0.757 121.976 121.223 -0.007 0.000 2.666 222 L HA 0.286 4.626 4.340 -0.000 0.000 0.259 222 L C -2.168 174.718 176.870 0.027 0.000 0.919 222 L CA -0.490 54.345 54.840 -0.009 0.000 0.927 222 L CB 2.235 44.255 42.059 -0.065 0.000 1.423 222 L HN 0.043 nan 8.230 nan 0.000 0.426 223 D N 4.750 125.189 120.400 0.065 0.000 2.373 223 D HA 0.272 4.912 4.640 -0.000 0.000 0.227 223 D C 0.975 177.358 176.300 0.139 0.000 1.091 223 D CA -0.218 53.831 54.000 0.083 0.000 0.840 223 D CB 1.131 41.978 40.800 0.077 0.000 1.060 223 D HN 0.683 nan 8.370 nan 0.000 0.502 224 L N 3.100 124.401 121.223 0.132 0.000 2.141 224 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 224 L C 2.431 179.420 176.870 0.198 0.000 1.094 224 L CA 1.126 56.086 54.840 0.200 0.000 0.763 224 L CB -0.150 41.995 42.059 0.144 0.000 0.908 224 L HN 0.483 nan 8.230 nan 0.000 0.437 225 G N 0.152 109.028 108.800 0.128 0.000 2.402 225 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 225 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 225 G C 1.637 176.592 174.900 0.091 0.000 1.162 225 G CA 0.408 45.563 45.100 0.093 0.000 0.777 225 G HN 0.213 nan 8.290 nan 0.000 0.539 226 L N -0.606 120.688 121.223 0.119 0.000 2.056 226 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 226 L C 2.667 179.639 176.870 0.170 0.000 1.078 226 L CA 0.997 55.907 54.840 0.118 0.000 0.749 226 L CB -0.394 41.738 42.059 0.121 0.000 0.901 226 L HN 0.526 nan 8.230 nan 0.000 0.433 227 W N 1.730 123.076 121.300 0.077 0.000 2.335 227 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 227 W C 1.815 178.401 176.519 0.111 0.000 1.213 227 W CA 1.684 59.102 57.345 0.121 0.000 1.274 227 W CB -0.172 29.329 29.460 0.069 0.000 1.148 227 W HN 0.247 nan 8.180 nan 0.000 0.498 228 D N 0.838 121.139 120.400 -0.165 0.000 2.097 228 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 228 D C 1.915 178.031 176.300 -0.306 0.000 0.989 228 D CA 1.945 55.763 54.000 -0.303 0.000 0.827 228 D CB -0.376 40.385 40.800 -0.066 0.000 0.966 228 D HN 0.059 nan 8.370 nan 0.000 0.456 229 K N 0.237 120.537 120.400 -0.167 0.000 2.025 229 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 229 K C 1.963 178.406 176.600 -0.261 0.000 1.049 229 K CA 0.646 56.833 56.287 -0.166 0.000 0.933 229 K CB -0.819 31.632 32.500 -0.082 0.000 0.714 229 K HN 0.091 nan 8.250 nan 0.000 0.438 230 F N 1.248 120.967 119.950 -0.385 0.000 2.095 230 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 230 F C 2.094 177.626 175.800 -0.447 0.000 1.104 230 F CA 2.248 59.983 58.000 -0.441 0.000 1.232 230 F CB -0.892 37.964 39.000 -0.240 0.000 0.987 230 F HN 0.192 nan 8.300 nan 0.000 0.475 231 S N -0.533 114.615 115.700 -0.920 0.000 2.383 231 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 231 S C 2.077 176.296 174.600 -0.634 0.000 1.026 231 S CA 1.134 58.705 58.200 -1.048 0.000 0.981 231 S CB -0.940 61.357 63.200 -1.506 0.000 0.818 231 S HN 0.718 nan 8.310 nan 0.000 0.472 232 E N 1.314 121.227 120.200 -0.478 0.000 2.051 232 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 232 E C 2.072 178.514 176.600 -0.263 0.000 0.991 232 E CA 1.285 57.508 56.400 -0.295 0.000 0.799 232 E CB -0.279 29.292 29.700 -0.215 0.000 0.748 232 E HN 0.618 nan 8.360 nan 0.000 0.449 233 L N 0.445 121.482 121.223 -0.309 0.000 2.083 233 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 233 L C 2.707 179.457 176.870 -0.200 0.000 1.083 233 L CA 1.030 55.743 54.840 -0.211 0.000 0.752 233 L CB -0.445 41.475 42.059 -0.233 0.000 0.899 233 L HN 0.209 nan 8.230 nan 0.000 0.433 234 A N -0.498 122.083 122.820 -0.398 0.000 1.902 234 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 234 A C 2.372 179.845 177.584 -0.185 0.000 1.181 234 A CA 2.309 54.156 52.037 -0.316 0.000 0.623 234 A CB -0.902 17.761 19.000 -0.561 0.000 0.818 234 A HN 0.363 nan 8.150 nan 0.000 0.443 235 T N 0.065 114.498 114.554 -0.201 0.000 2.684 235 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 235 T C 1.928 176.584 174.700 -0.073 0.000 1.036 235 T CA 1.837 63.864 62.100 -0.121 0.000 1.148 235 T CB -0.226 68.568 68.868 -0.123 0.000 0.863 235 T HN 0.556 nan 8.240 nan 0.000 0.436 236 K N 0.090 120.447 120.400 -0.072 0.000 2.097 236 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 236 K C 2.636 179.236 176.600 -0.001 0.000 1.049 236 K CA 1.106 57.375 56.287 -0.030 0.000 0.933 236 K CB -0.460 32.025 32.500 -0.025 0.000 0.717 236 K HN 0.321 nan 8.250 nan 0.000 0.442 237 C N 1.002 120.307 119.300 0.007 0.000 2.450 237 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 237 C C 2.433 177.432 174.990 0.014 0.000 1.335 237 C CA 0.097 59.141 59.018 0.044 0.000 1.749 237 C CB -0.821 26.974 27.740 0.092 0.000 1.963 237 C HN 0.360 nan 8.230 nan 0.000 0.501 238 I N 0.784 121.349 120.570 -0.008 0.000 2.163 238 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 238 I C 2.280 178.402 176.117 0.007 0.000 1.085 238 I CA 1.855 63.152 61.300 -0.006 0.000 1.347 238 I CB -0.397 37.594 38.000 -0.016 0.000 1.044 238 I HN 0.305 nan 8.210 nan 0.000 0.408 239 I N 0.456 121.029 120.570 0.005 0.000 2.208 239 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 239 I C 2.479 178.612 176.117 0.027 0.000 1.097 239 I CA 1.206 62.514 61.300 0.014 0.000 1.363 239 I CB -0.453 37.551 38.000 0.007 0.000 1.051 239 I HN 0.167 nan 8.210 nan 0.000 0.413 240 K N 0.783 121.202 120.400 0.032 0.000 2.097 240 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 240 K C 2.020 178.659 176.600 0.065 0.000 1.049 240 K CA 1.441 57.757 56.287 0.048 0.000 0.933 240 K CB -0.395 32.140 32.500 0.057 0.000 0.717 240 K HN 0.391 nan 8.250 nan 0.000 0.442 241 I N 0.604 121.199 120.570 0.042 0.000 2.315 241 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 241 I C 2.211 178.376 176.117 0.081 0.000 1.117 241 I CA 0.624 61.964 61.300 0.067 0.000 1.404 241 I CB -0.239 37.769 38.000 0.013 0.000 1.071 241 I HN -0.181 nan 8.210 nan 0.000 0.419 242 V N 0.761 120.695 119.914 0.035 0.000 2.287 242 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 242 V C 2.361 178.449 176.094 -0.010 0.000 1.053 242 V CA 1.950 64.252 62.300 0.004 0.000 1.027 242 V CB -0.704 31.136 31.823 0.029 0.000 0.646 242 V HN 0.442 nan 8.190 nan 0.000 0.447 243 E N -0.568 119.651 120.200 0.032 0.000 2.085 243 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 243 E C 2.038 178.663 176.600 0.042 0.000 0.994 243 E CA 1.733 58.154 56.400 0.036 0.000 0.801 243 E CB -0.284 29.446 29.700 0.051 0.000 0.743 243 E HN 0.668 nan 8.360 nan 0.000 0.453 244 F N 1.565 121.469 119.950 -0.076 0.000 2.069 244 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 244 F C 2.314 178.011 175.800 -0.171 0.000 1.113 244 F CA 1.624 59.573 58.000 -0.085 0.000 1.214 244 F CB -0.239 38.724 39.000 -0.061 0.000 0.978 244 F HN -0.032 nan 8.300 nan 0.000 0.474 245 A N 0.542 123.134 122.820 -0.381 0.000 1.892 245 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 245 A C 2.175 179.280 177.584 -0.798 0.000 1.188 245 A CA 2.152 53.670 52.037 -0.865 0.000 0.631 245 A CB -0.829 17.535 19.000 -1.059 0.000 0.822 245 A HN 0.522 nan 8.150 nan 0.000 0.447 246 K N -0.833 119.347 120.400 -0.368 0.000 2.439 246 K HA -0.024 4.295 4.320 -0.000 0.000 0.197 246 K C 1.784 178.343 176.600 -0.068 0.000 1.041 246 K CA 0.757 57.006 56.287 -0.063 0.000 0.970 246 K CB -0.068 32.455 32.500 0.038 0.000 0.773 246 K HN 0.415 nan 8.250 nan 0.000 0.479 247 R N 0.541 120.944 120.500 -0.161 0.000 2.297 247 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 247 R C 0.232 176.427 176.300 -0.175 0.000 0.943 247 R CA 0.031 56.054 56.100 -0.129 0.000 1.038 247 R CB 0.064 30.304 30.300 -0.100 0.000 0.957 247 R HN 0.068 nan 8.270 nan 0.000 0.484 248 L N 3.003 124.064 121.223 -0.270 0.000 2.361 248 L HA 0.216 4.556 4.340 -0.000 0.000 0.278 248 L C -2.120 174.716 176.870 -0.056 0.000 1.113 248 L CA -2.094 52.610 54.840 -0.227 0.000 0.849 248 L CB 0.443 42.302 42.059 -0.334 0.000 1.155 248 L HN -0.298 nan 8.230 nan 0.000 0.452 249 P HA -0.012 nan 4.420 nan 0.000 0.261 249 P C 0.861 178.179 177.300 0.030 0.000 1.183 249 P CA 0.867 63.967 63.100 0.001 0.000 0.761 249 P CB 0.715 32.411 31.700 -0.006 0.000 0.785 250 G N 2.688 111.510 108.800 0.037 0.000 2.253 250 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.251 250 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.251 250 G C 0.877 175.806 174.900 0.049 0.000 0.998 250 G CA 0.245 45.364 45.100 0.032 0.000 0.621 250 G HN 0.505 nan 8.290 nan 0.000 0.524 251 F N 2.736 122.655 119.950 -0.052 0.000 2.134 251 F HA -0.043 4.483 4.527 -0.000 0.000 0.299 251 F C 2.852 178.630 175.800 -0.036 0.000 1.097 251 F CA 2.970 60.940 58.000 -0.050 0.000 1.264 251 F CB -0.280 38.675 39.000 -0.076 0.000 1.001 251 F HN 0.328 nan 8.300 nan 0.000 0.479 252 T N -2.711 111.890 114.554 0.080 0.000 3.160 252 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 252 T C 1.961 176.620 174.700 -0.069 0.000 1.147 252 T CA 0.599 62.694 62.100 -0.009 0.000 1.064 252 T CB -0.706 68.201 68.868 0.066 0.000 0.949 252 T HN 0.299 nan 8.240 nan 0.000 0.526 253 G N 0.991 109.747 108.800 -0.073 0.000 2.777 253 G HA2 0.319 4.279 3.960 -0.000 0.000 0.211 253 G HA3 0.319 4.279 3.960 -0.000 0.000 0.211 253 G C 0.481 175.315 174.900 -0.110 0.000 1.149 253 G CA -0.395 44.662 45.100 -0.071 0.000 0.785 253 G HN 0.489 nan 8.290 nan 0.000 0.536 254 L N 1.771 122.879 121.223 -0.192 0.000 2.464 254 L HA 0.249 4.589 4.340 -0.000 0.000 0.264 254 L C 1.300 178.058 176.870 -0.186 0.000 1.199 254 L CA -0.590 54.121 54.840 -0.215 0.000 0.818 254 L CB 0.773 42.624 42.059 -0.347 0.000 1.102 254 L HN 0.187 nan 8.230 nan 0.000 0.473 255 S N 0.848 116.465 115.700 -0.139 0.000 2.566 255 S HA 0.056 4.526 4.470 -0.000 0.000 0.280 255 S C 1.083 175.608 174.600 -0.126 0.000 1.343 255 S CA -0.429 57.707 58.200 -0.106 0.000 1.036 255 S CB 0.453 63.608 63.200 -0.075 0.000 0.866 255 S HN 0.495 nan 8.310 nan 0.000 0.526 256 I N 2.215 122.734 120.570 -0.086 0.000 2.286 256 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 256 I C 2.813 178.895 176.117 -0.059 0.000 1.115 256 I CA 1.608 62.866 61.300 -0.069 0.000 1.392 256 I CB -0.893 37.086 38.000 -0.035 0.000 1.065 256 I HN 0.893 nan 8.210 nan 0.000 0.418 257 A N 0.547 123.338 122.820 -0.049 0.000 1.883 257 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 257 A C 1.969 179.526 177.584 -0.045 0.000 1.186 257 A CA 2.325 54.340 52.037 -0.035 0.000 0.624 257 A CB -0.688 18.295 19.000 -0.029 0.000 0.822 257 A HN 0.341 nan 8.150 nan 0.000 0.444 258 D N -0.581 119.774 120.400 -0.075 0.000 2.144 258 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 258 D C 2.234 178.463 176.300 -0.119 0.000 0.984 258 D CA 1.368 55.315 54.000 -0.089 0.000 0.834 258 D CB -0.397 40.336 40.800 -0.112 0.000 0.955 258 D HN 0.637 nan 8.370 nan 0.000 0.465 259 Q N -0.072 119.604 119.800 -0.207 0.000 2.061 259 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 259 Q C 2.403 178.450 176.000 0.080 0.000 0.984 259 Q CA 0.892 56.562 55.803 -0.221 0.000 0.846 259 Q CB -0.053 28.517 28.738 -0.280 0.000 0.902 259 Q HN 0.360 nan 8.270 nan 0.000 0.421 260 I N 0.141 120.735 120.570 0.039 0.000 2.252 260 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 260 I C 2.217 178.369 176.117 0.058 0.000 1.102 260 I CA 1.108 62.446 61.300 0.063 0.000 1.385 260 I CB -0.387 37.633 38.000 0.034 0.000 1.064 260 I HN 0.205 nan 8.210 nan 0.000 0.414 261 T N 1.505 116.079 114.554 0.032 0.000 2.684 261 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 261 T C 1.958 176.690 174.700 0.053 0.000 1.036 261 T CA 1.370 63.488 62.100 0.030 0.000 1.148 261 T CB -0.349 68.525 68.868 0.010 0.000 0.863 261 T HN 0.234 nan 8.240 nan 0.000 0.436 262 L N 0.221 121.491 121.223 0.078 0.000 2.046 262 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 262 L C 2.521 179.469 176.870 0.130 0.000 1.077 262 L CA 1.178 56.090 54.840 0.121 0.000 0.747 262 L CB -0.614 41.569 42.059 0.206 0.000 0.896 262 L HN 0.245 nan 8.230 nan 0.000 0.432 263 L N -0.390 120.928 121.223 0.158 0.000 2.056 263 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 263 L C 2.630 179.541 176.870 0.068 0.000 1.078 263 L CA 1.388 56.296 54.840 0.114 0.000 0.749 263 L CB -0.382 41.755 42.059 0.129 0.000 0.901 263 L HN 0.179 nan 8.230 nan 0.000 0.433 264 K N -0.196 120.240 120.400 0.060 0.000 2.097 264 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 264 K C 2.140 178.759 176.600 0.031 0.000 1.049 264 K CA 1.269 57.579 56.287 0.039 0.000 0.933 264 K CB -0.200 32.319 32.500 0.032 0.000 0.717 264 K HN 0.289 nan 8.250 nan 0.000 0.442 265 A N 0.683 123.524 122.820 0.036 0.000 2.014 265 A HA 0.051 4.370 4.320 -0.000 0.000 0.218 265 A C 2.047 179.645 177.584 0.022 0.000 1.163 265 A CA 1.574 53.627 52.037 0.026 0.000 0.652 265 A CB -0.138 18.878 19.000 0.028 0.000 0.808 265 A HN 0.299 nan 8.150 nan 0.000 0.449 266 A N -2.383 120.456 122.820 0.031 0.000 2.259 266 A HA 0.225 4.545 4.320 -0.000 0.000 0.213 266 A C 1.853 179.444 177.584 0.012 0.000 1.209 266 A CA 0.724 52.774 52.037 0.023 0.000 0.910 266 A CB -0.741 18.282 19.000 0.039 0.000 0.946 266 A HN 0.444 nan 8.150 nan 0.000 0.497 267 C N -0.839 118.471 119.300 0.017 0.000 2.425 267 C HA -0.090 4.369 4.460 -0.000 0.000 0.277 267 C C 2.458 177.446 174.990 -0.004 0.000 1.280 267 C CA 1.451 60.474 59.018 0.007 0.000 1.744 267 C CB -1.087 26.661 27.740 0.013 0.000 1.989 267 C HN 0.657 nan 8.230 nan 0.000 0.491 268 L N 1.450 122.672 121.223 -0.001 0.000 2.093 268 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 268 L C 1.798 178.656 176.870 -0.019 0.000 1.085 268 L CA 2.074 56.913 54.840 -0.001 0.000 0.755 268 L CB -1.017 41.043 42.059 0.001 0.000 0.904 268 L HN 0.324 nan 8.230 nan 0.000 0.435 269 D N -0.395 119.985 120.400 -0.033 0.000 2.104 269 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 269 D C 2.221 178.482 176.300 -0.065 0.000 0.994 269 D CA 2.059 56.022 54.000 -0.060 0.000 0.830 269 D CB -0.154 40.616 40.800 -0.049 0.000 0.959 269 D HN 0.416 nan 8.370 nan 0.000 0.452 270 I N 0.087 120.624 120.570 -0.054 0.000 2.353 270 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 270 I C 2.083 178.129 176.117 -0.118 0.000 1.119 270 I CA 0.451 61.696 61.300 -0.092 0.000 1.417 270 I CB -0.107 37.843 38.000 -0.083 0.000 1.078 270 I HN 0.034 nan 8.210 nan 0.000 0.421 271 L N -0.041 121.143 121.223 -0.065 0.000 2.012 271 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 271 L C 2.684 179.562 176.870 0.012 0.000 1.073 271 L CA 1.710 56.537 54.840 -0.023 0.000 0.748 271 L CB -0.424 41.658 42.059 0.038 0.000 0.891 271 L HN 0.265 nan 8.230 nan 0.000 0.431 272 M N -1.126 118.482 119.600 0.013 0.000 2.132 272 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 272 M C 2.321 178.619 176.300 -0.004 0.000 1.065 272 M CA 1.450 56.764 55.300 0.023 0.000 1.122 272 M CB -0.416 32.156 32.600 -0.048 0.000 1.365 272 M HN 0.219 nan 8.290 nan 0.000 0.411 273 L N 0.674 121.876 121.223 -0.035 0.000 2.012 273 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 273 L C 2.422 179.274 176.870 -0.031 0.000 1.073 273 L CA 1.949 56.808 54.840 0.031 0.000 0.748 273 L CB -0.599 41.453 42.059 -0.012 0.000 0.891 273 L HN 0.153 nan 8.230 nan 0.000 0.431 274 R N -0.869 119.527 120.500 -0.174 0.000 2.080 274 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 274 R C 2.240 178.547 176.300 0.011 0.000 1.137 274 R CA 1.948 57.827 56.100 -0.368 0.000 0.943 274 R CB -0.723 29.085 30.300 -0.819 0.000 0.846 274 R HN 0.373 nan 8.270 nan 0.000 0.431 275 I N 0.408 120.998 120.570 0.034 0.000 2.315 275 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 275 I C 1.810 177.894 176.117 -0.056 0.000 1.117 275 I CA 1.231 62.526 61.300 -0.009 0.000 1.404 275 I CB -0.150 37.826 38.000 -0.041 0.000 1.071 275 I HN 0.221 nan 8.210 nan 0.000 0.419 276 C N 0.193 119.482 119.300 -0.018 0.000 2.448 276 C HA -0.078 4.382 4.460 -0.000 0.000 0.280 276 C C 2.721 177.720 174.990 0.015 0.000 1.398 276 C CA 1.283 60.280 59.018 -0.036 0.000 1.774 276 C CB -1.768 26.039 27.740 0.111 0.000 1.888 276 C HN 0.681 nan 8.230 nan 0.000 0.519 277 T N -1.598 112.995 114.554 0.064 0.000 3.072 277 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 277 T C 1.381 176.142 174.700 0.102 0.000 1.127 277 T CA 0.861 63.017 62.100 0.094 0.000 1.107 277 T CB -0.291 68.663 68.868 0.144 0.000 0.910 277 T HN 0.495 nan 8.240 nan 0.000 0.513 278 R N 0.365 120.909 120.500 0.073 0.000 2.609 278 R HA 0.211 4.551 4.340 -0.000 0.000 0.326 278 R C -0.722 175.568 176.300 -0.017 0.000 1.090 278 R CA -0.431 55.673 56.100 0.006 0.000 1.072 278 R CB -0.171 30.099 30.300 -0.050 0.000 1.330 278 R HN 0.477 nan 8.270 nan 0.000 0.572 279 Y N 1.374 121.588 120.300 -0.143 0.000 2.359 279 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 279 Y C -0.249 175.593 175.900 -0.096 0.000 1.058 279 Y CA -0.108 57.889 58.100 -0.173 0.000 1.244 279 Y CB 1.024 39.353 38.460 -0.217 0.000 1.187 279 Y HN -0.161 nan 8.280 nan 0.000 0.510 280 T N 10.188 124.445 114.554 -0.496 0.000 2.853 280 T HA 0.193 4.543 4.350 -0.000 0.000 0.317 280 T C -1.853 172.409 174.700 -0.729 0.000 1.059 280 T CA -1.255 60.563 62.100 -0.470 0.000 0.954 280 T CB 1.102 69.839 68.868 -0.218 0.000 0.994 280 T HN 0.528 nan 8.240 nan 0.000 0.479 281 P HA -0.088 nan 4.420 nan 0.000 0.217 281 P C 1.024 178.183 177.300 -0.235 0.000 1.150 281 P CA 1.094 63.819 63.100 -0.626 0.000 0.832 281 P CB 0.445 31.966 31.700 -0.297 0.000 0.787 282 E N -0.376 119.719 120.200 -0.175 0.000 2.204 282 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 282 E C 1.954 178.517 176.600 -0.061 0.000 0.990 282 E CA 1.117 57.465 56.400 -0.087 0.000 0.821 282 E CB -0.452 29.205 29.700 -0.072 0.000 0.750 282 E HN 0.296 nan 8.360 nan 0.000 0.477 283 Q N -0.378 119.376 119.800 -0.078 0.000 2.280 283 Q HA 0.067 4.407 4.340 -0.000 0.000 0.228 283 Q C -0.247 175.764 176.000 0.019 0.000 0.857 283 Q CA 0.294 56.079 55.803 -0.029 0.000 0.939 283 Q CB 0.724 29.442 28.738 -0.034 0.000 1.114 283 Q HN 0.132 nan 8.270 nan 0.000 0.514 284 D N 1.485 121.903 120.400 0.030 0.000 2.699 284 D HA -0.126 4.513 4.640 -0.000 0.000 0.239 284 D C -0.811 175.713 176.300 0.374 0.000 1.136 284 D CA 1.290 55.447 54.000 0.261 0.000 0.668 284 D CB -0.786 40.131 40.800 0.195 0.000 1.060 284 D HN 0.370 nan 8.370 nan 0.000 0.429 285 T N -2.519 112.178 114.554 0.238 0.000 2.924 285 T HA 0.794 5.144 4.350 -0.000 0.000 0.291 285 T C 0.311 175.101 174.700 0.150 0.000 1.045 285 T CA -1.075 61.151 62.100 0.211 0.000 1.015 285 T CB 1.878 70.791 68.868 0.075 0.000 1.103 285 T HN 0.109 nan 8.240 nan 0.000 0.496 286 M N 1.350 120.990 119.600 0.066 0.000 2.535 286 M HA 0.490 4.970 4.480 -0.000 0.000 0.314 286 M C -0.859 175.339 176.300 -0.171 0.000 1.153 286 M CA -0.672 54.557 55.300 -0.118 0.000 0.924 286 M CB 2.843 35.263 32.600 -0.301 0.000 1.710 286 M HN 0.694 nan 8.290 nan 0.000 0.451 287 T N 2.164 116.573 114.554 -0.241 0.000 2.812 287 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 287 T C -0.696 173.830 174.700 -0.290 0.000 0.990 287 T CA -0.378 61.614 62.100 -0.180 0.000 0.960 287 T CB 0.603 69.409 68.868 -0.102 0.000 0.948 287 T HN 0.249 nan 8.240 nan 0.000 0.438 288 F N 0.708 120.652 119.950 -0.009 0.000 2.362 288 F HA 0.305 4.832 4.527 -0.000 0.000 0.311 288 F C 2.035 177.805 175.800 -0.049 0.000 1.161 288 F CA -0.607 57.404 58.000 0.018 0.000 1.085 288 F CB 0.538 39.569 39.000 0.052 0.000 1.311 288 F HN 0.447 nan 8.300 nan 0.000 0.524 289 S N -0.278 115.511 115.700 0.150 0.000 2.515 289 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 289 S C 1.149 175.763 174.600 0.023 0.000 0.987 289 S CA 0.922 59.108 58.200 -0.024 0.000 0.936 289 S CB -0.470 62.717 63.200 -0.022 0.000 0.766 289 S HN 0.678 nan 8.310 nan 0.000 0.528 290 D N -0.140 120.328 120.400 0.114 0.000 2.349 290 D HA 0.207 4.847 4.640 -0.000 0.000 0.214 290 D C 1.249 177.688 176.300 0.231 0.000 1.063 290 D CA 0.703 54.791 54.000 0.147 0.000 0.847 290 D CB -0.265 40.644 40.800 0.182 0.000 0.933 290 D HN 0.340 nan 8.370 nan 0.000 0.513 291 G N 0.481 109.373 108.800 0.152 0.000 2.195 291 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 291 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 291 G C 0.047 174.891 174.900 -0.093 0.000 0.984 291 G CA 0.072 45.243 45.100 0.119 0.000 0.633 291 G HN 0.468 nan 8.290 nan 0.000 0.525 292 L N 2.768 123.858 121.223 -0.221 0.000 2.559 292 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 292 L C 0.166 176.971 176.870 -0.109 0.000 1.205 292 L CA 1.046 55.519 54.840 -0.611 0.000 0.907 292 L CB 0.546 42.434 42.059 -0.285 0.000 1.153 292 L HN 0.136 nan 8.230 nan 0.000 0.490 293 T N 7.154 121.592 114.554 -0.193 0.000 2.809 293 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 293 T C -0.239 174.484 174.700 0.038 0.000 1.015 293 T CA -0.374 61.712 62.100 -0.022 0.000 0.954 293 T CB 0.460 69.297 68.868 -0.052 0.000 0.950 293 T HN 0.431 nan 8.240 nan 0.000 0.450 294 L N 4.129 125.441 121.223 0.147 0.000 2.317 294 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 294 L C 0.692 177.661 176.870 0.165 0.000 1.024 294 L CA -1.241 53.699 54.840 0.167 0.000 0.810 294 L CB 1.284 43.505 42.059 0.271 0.000 1.240 294 L HN 0.629 nan 8.230 nan 0.000 0.427 295 N N 2.103 120.877 118.700 0.124 0.000 2.327 295 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 295 N C 0.739 176.316 175.510 0.111 0.000 1.281 295 N CA -0.367 52.756 53.050 0.121 0.000 0.942 295 N CB 0.534 39.058 38.487 0.061 0.000 1.199 295 N HN 0.529 nan 8.380 nan 0.000 0.532 296 R N -1.007 119.478 120.500 -0.025 0.000 2.081 296 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 296 R C 1.228 177.415 176.300 -0.189 0.000 1.131 296 R CA 1.806 57.687 56.100 -0.366 0.000 0.960 296 R CB -0.658 29.184 30.300 -0.764 0.000 0.856 296 R HN 0.744 nan 8.270 nan 0.000 0.436 297 T N 1.051 115.541 114.554 -0.107 0.000 2.746 297 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 297 T C 1.728 176.447 174.700 0.033 0.000 1.039 297 T CA 1.525 63.588 62.100 -0.061 0.000 1.142 297 T CB -0.092 68.738 68.868 -0.064 0.000 0.866 297 T HN 0.437 nan 8.240 nan 0.000 0.444 298 Q N 0.005 119.837 119.800 0.054 0.000 2.119 298 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 298 Q C 2.433 178.513 176.000 0.132 0.000 0.972 298 Q CA 0.945 56.805 55.803 0.094 0.000 0.847 298 Q CB -0.185 28.611 28.738 0.096 0.000 0.903 298 Q HN 0.402 nan 8.270 nan 0.000 0.433 299 M N 0.074 119.758 119.600 0.141 0.000 2.080 299 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 299 M C 2.205 178.625 176.300 0.199 0.000 1.068 299 M CA 1.605 56.991 55.300 0.143 0.000 1.109 299 M CB -1.312 31.335 32.600 0.078 0.000 1.342 299 M HN 0.369 nan 8.290 nan 0.000 0.405 300 H N 1.002 120.102 119.070 0.049 0.000 2.319 300 H HA -0.152 4.404 4.556 -0.000 0.000 0.297 300 H C 1.390 176.757 175.328 0.065 0.000 1.097 300 H CA 1.934 58.020 56.048 0.063 0.000 1.285 300 H CB -0.083 29.667 29.762 -0.020 0.000 1.368 300 H HN 0.331 nan 8.280 nan 0.000 0.495 301 N N 0.601 119.444 118.700 0.237 0.000 2.459 301 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 301 N C 1.761 177.334 175.510 0.105 0.000 1.046 301 N CA 0.907 54.054 53.050 0.160 0.000 0.904 301 N CB -0.309 38.252 38.487 0.122 0.000 0.964 301 N HN 0.430 nan 8.380 nan 0.000 0.444 302 A N -0.543 122.344 122.820 0.111 0.000 2.169 302 A HA 0.409 4.729 4.320 -0.000 0.000 0.212 302 A C 1.614 179.272 177.584 0.123 0.000 1.153 302 A CA 1.277 53.386 52.037 0.121 0.000 0.756 302 A CB 0.022 19.049 19.000 0.044 0.000 0.813 302 A HN 0.337 nan 8.150 nan 0.000 0.471 303 G N -2.616 106.186 108.800 0.003 0.000 2.977 303 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.211 303 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.211 303 G C 0.672 175.444 174.900 -0.214 0.000 0.994 303 G CA 0.205 45.249 45.100 -0.092 0.000 0.795 303 G HN 0.219 nan 8.290 nan 0.000 0.518 304 F N 1.915 121.739 119.950 -0.209 0.000 2.216 304 F HA 0.270 4.797 4.527 -0.000 0.000 0.300 304 F C 2.464 178.128 175.800 -0.227 0.000 1.085 304 F CA 2.388 60.296 58.000 -0.153 0.000 1.326 304 F CB -0.374 38.582 39.000 -0.073 0.000 1.027 304 F HN 0.663 nan 8.300 nan 0.000 0.497 305 G N 0.695 109.295 108.800 -0.333 0.000 2.596 305 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.295 305 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.295 305 G C -1.667 173.104 174.900 -0.215 0.000 1.240 305 G CA 0.149 44.895 45.100 -0.590 0.000 0.985 305 G HN 0.186 nan 8.290 nan 0.000 0.555 306 P HA 0.096 nan 4.420 nan 0.000 0.231 306 P C 1.698 179.034 177.300 0.061 0.000 1.158 306 P CA 0.795 63.922 63.100 0.044 0.000 0.763 306 P CB -0.007 31.706 31.700 0.022 0.000 0.805 307 L N -1.550 119.716 121.223 0.071 0.000 2.567 307 L HA 0.098 4.438 4.340 -0.000 0.000 0.225 307 L C 1.741 178.719 176.870 0.181 0.000 1.119 307 L CA 1.467 56.379 54.840 0.120 0.000 0.871 307 L CB -1.335 40.800 42.059 0.126 0.000 1.036 307 L HN -0.132 nan 8.230 nan 0.000 0.459 308 T N -0.308 114.357 114.554 0.186 0.000 2.635 308 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 308 T C 1.365 176.149 174.700 0.140 0.000 1.040 308 T CA 1.973 64.174 62.100 0.169 0.000 1.156 308 T CB -0.257 68.687 68.868 0.126 0.000 0.863 308 T HN 0.401 nan 8.240 nan 0.000 0.430 309 D N 0.912 121.356 120.400 0.074 0.000 2.178 309 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 309 D C 2.171 178.534 176.300 0.105 0.000 0.974 309 D CA 0.612 54.642 54.000 0.049 0.000 0.841 309 D CB -0.192 40.614 40.800 0.010 0.000 0.953 309 D HN 0.324 nan 8.370 nan 0.000 0.478 310 L N 0.586 121.872 121.223 0.105 0.000 2.109 310 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 310 L C 2.544 179.490 176.870 0.126 0.000 1.086 310 L CA 0.475 55.376 54.840 0.102 0.000 0.760 310 L CB -0.193 41.914 42.059 0.081 0.000 0.910 310 L HN -0.078 nan 8.230 nan 0.000 0.437 311 V N -0.561 119.438 119.914 0.141 0.000 2.343 311 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 311 V C 2.258 178.372 176.094 0.034 0.000 1.051 311 V CA 1.819 64.180 62.300 0.100 0.000 1.036 311 V CB -0.561 31.314 31.823 0.087 0.000 0.654 311 V HN 0.211 nan 8.190 nan 0.000 0.451 312 F N 0.757 120.620 119.950 -0.146 0.000 2.171 312 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 312 F C 2.398 178.048 175.800 -0.250 0.000 1.090 312 F CA 1.232 59.058 58.000 -0.289 0.000 1.293 312 F CB -0.957 37.894 39.000 -0.247 0.000 1.013 312 F HN 0.091 nan 8.300 nan 0.000 0.486 313 A N -0.502 122.360 122.820 0.070 0.000 1.902 313 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 313 A C 2.120 179.712 177.584 0.012 0.000 1.181 313 A CA 1.416 53.474 52.037 0.035 0.000 0.623 313 A CB -1.395 17.644 19.000 0.065 0.000 0.818 313 A HN 0.396 nan 8.150 nan 0.000 0.443 314 F N 1.077 120.979 119.950 -0.080 0.000 2.102 314 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 314 F C 2.505 178.227 175.800 -0.130 0.000 1.105 314 F CA 1.353 59.303 58.000 -0.083 0.000 1.239 314 F CB -0.427 38.534 39.000 -0.065 0.000 0.991 314 F HN 0.249 nan 8.300 nan 0.000 0.474 315 A N 0.393 123.099 122.820 -0.189 0.000 1.908 315 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 315 A C 2.489 179.890 177.584 -0.305 0.000 1.181 315 A CA 1.757 53.581 52.037 -0.356 0.000 0.627 315 A CB -1.864 16.744 19.000 -0.654 0.000 0.818 315 A HN 0.534 nan 8.150 nan 0.000 0.445 316 G N -1.386 107.242 108.800 -0.286 0.000 2.418 316 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 316 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 316 G C 1.483 176.338 174.900 -0.075 0.000 1.158 316 G CA 0.951 46.012 45.100 -0.065 0.000 0.771 316 G HN 0.475 nan 8.290 nan 0.000 0.545 317 Q N -0.241 119.462 119.800 -0.162 0.000 2.432 317 Q HA 0.241 4.581 4.340 -0.000 0.000 0.205 317 Q C 2.550 178.407 176.000 -0.239 0.000 0.945 317 Q CA 0.107 55.811 55.803 -0.165 0.000 0.924 317 Q CB 0.114 28.761 28.738 -0.152 0.000 1.016 317 Q HN 0.477 nan 8.270 nan 0.000 0.503 318 L N -0.132 120.888 121.223 -0.338 0.000 2.179 318 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 318 L C 2.131 178.928 176.870 -0.123 0.000 1.096 318 L CA 0.500 55.171 54.840 -0.282 0.000 0.779 318 L CB -0.294 41.572 42.059 -0.323 0.000 0.922 318 L HN 0.215 nan 8.230 nan 0.000 0.443 319 L N 0.167 121.350 121.223 -0.067 0.000 2.043 319 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 319 L C -0.290 176.570 176.870 -0.017 0.000 1.075 319 L CA 1.483 56.315 54.840 -0.013 0.000 0.752 319 L CB -1.873 40.205 42.059 0.031 0.000 0.891 319 L HN 0.253 nan 8.230 nan 0.000 0.432 320 P HA -0.127 nan 4.420 nan 0.000 0.225 320 P C 1.732 179.026 177.300 -0.009 0.000 1.148 320 P CA 1.099 64.192 63.100 -0.012 0.000 0.779 320 P CB 0.028 31.721 31.700 -0.012 0.000 0.780 321 L N -0.559 120.653 121.223 -0.019 0.000 2.291 321 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 321 L C 0.689 177.565 176.870 0.010 0.000 1.120 321 L CA 0.725 55.563 54.840 -0.004 0.000 0.799 321 L CB -1.044 41.005 42.059 -0.017 0.000 0.925 321 L HN 0.061 nan 8.230 nan 0.000 0.446 322 E N 0.354 120.557 120.200 0.005 0.000 2.328 322 E HA -0.240 4.110 4.350 -0.000 0.000 0.233 322 E C 0.073 176.691 176.600 0.031 0.000 1.219 322 E CA 0.128 56.537 56.400 0.015 0.000 0.717 322 E CB -1.284 28.425 29.700 0.015 0.000 1.210 322 E HN 0.498 nan 8.360 nan 0.000 0.381 323 M N 1.332 120.949 119.600 0.028 0.000 2.248 323 M HA 0.017 4.496 4.480 -0.000 0.000 0.337 323 M C 0.870 177.204 176.300 0.057 0.000 1.121 323 M CA 0.412 55.740 55.300 0.047 0.000 1.155 323 M CB 0.263 32.877 32.600 0.024 0.000 1.514 323 M HN 0.108 nan 8.290 nan 0.000 0.452 324 D N 0.858 121.310 120.400 0.087 0.000 2.529 324 D HA 0.179 4.819 4.640 -0.000 0.000 0.273 324 D C 0.023 176.356 176.300 0.055 0.000 1.197 324 D CA -0.518 53.536 54.000 0.090 0.000 1.070 324 D CB 0.409 41.293 40.800 0.139 0.000 1.134 324 D HN 0.420 nan 8.370 nan 0.000 0.590 325 D N -0.799 119.643 120.400 0.071 0.000 2.144 325 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 325 D C 1.812 178.089 176.300 -0.038 0.000 0.978 325 D CA 1.413 55.461 54.000 0.080 0.000 0.833 325 D CB -0.483 40.423 40.800 0.176 0.000 0.961 325 D HN 0.458 nan 8.370 nan 0.000 0.470 326 T N 1.036 115.542 114.554 -0.080 0.000 2.708 326 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 326 T C 1.794 176.329 174.700 -0.275 0.000 1.037 326 T CA 1.226 63.172 62.100 -0.257 0.000 1.146 326 T CB -0.172 68.324 68.868 -0.621 0.000 0.865 326 T HN 0.278 nan 8.240 nan 0.000 0.435 327 E N 0.457 120.556 120.200 -0.168 0.000 2.077 327 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 327 E C 2.471 179.007 176.600 -0.106 0.000 0.989 327 E CA 1.380 57.742 56.400 -0.062 0.000 0.800 327 E CB -0.221 29.526 29.700 0.078 0.000 0.746 327 E HN 0.360 nan 8.360 nan 0.000 0.452 328 T N 0.160 114.609 114.554 -0.174 0.000 2.746 328 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 328 T C 1.907 176.317 174.700 -0.484 0.000 1.039 328 T CA 1.223 63.149 62.100 -0.290 0.000 1.142 328 T CB -0.583 68.107 68.868 -0.297 0.000 0.866 328 T HN 0.388 nan 8.240 nan 0.000 0.444 329 G N 1.274 109.694 108.800 -0.635 0.000 2.421 329 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 329 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 329 G C 1.509 176.392 174.900 -0.029 0.000 1.171 329 G CA 0.487 45.325 45.100 -0.437 0.000 0.775 329 G HN 0.430 nan 8.290 nan 0.000 0.543 330 L N -0.489 120.703 121.223 -0.052 0.000 2.046 330 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 330 L C 2.717 179.608 176.870 0.035 0.000 1.077 330 L CA 0.452 55.301 54.840 0.015 0.000 0.747 330 L CB -0.354 41.698 42.059 -0.012 0.000 0.896 330 L HN 0.200 nan 8.230 nan 0.000 0.432 331 L N -0.785 120.435 121.223 -0.006 0.000 2.046 331 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 331 L C 2.630 179.506 176.870 0.010 0.000 1.077 331 L CA 1.693 56.536 54.840 0.006 0.000 0.747 331 L CB -0.414 41.636 42.059 -0.015 0.000 0.896 331 L HN 0.110 nan 8.230 nan 0.000 0.432 332 S N -0.378 115.310 115.700 -0.020 0.000 2.370 332 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 332 S C 2.094 176.789 174.600 0.158 0.000 1.033 332 S CA 1.150 59.358 58.200 0.014 0.000 1.011 332 S CB -0.618 62.501 63.200 -0.136 0.000 0.852 332 S HN 0.645 nan 8.310 nan 0.000 0.457 333 A N 1.337 124.296 122.820 0.231 0.000 1.902 333 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 333 A C 2.071 179.705 177.584 0.084 0.000 1.181 333 A CA 1.167 53.298 52.037 0.156 0.000 0.623 333 A CB -0.693 18.359 19.000 0.087 0.000 0.818 333 A HN 0.486 nan 8.150 nan 0.000 0.443 334 I N -0.890 119.725 120.570 0.074 0.000 2.226 334 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 334 I C 2.687 178.834 176.117 0.050 0.000 1.100 334 I CA 1.233 62.568 61.300 0.059 0.000 1.374 334 I CB -0.453 37.583 38.000 0.059 0.000 1.057 334 I HN 0.561 nan 8.210 nan 0.000 0.413 335 C N 0.767 120.094 119.300 0.045 0.000 2.429 335 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 335 C C 2.767 177.786 174.990 0.048 0.000 1.262 335 C CA 1.068 60.107 59.018 0.035 0.000 1.733 335 C CB -0.863 26.890 27.740 0.021 0.000 2.010 335 C HN 0.529 nan 8.230 nan 0.000 0.483 336 L N 1.068 122.331 121.223 0.067 0.000 2.044 336 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 336 L C 1.028 177.961 176.870 0.104 0.000 1.075 336 L CA 1.771 56.660 54.840 0.081 0.000 0.747 336 L CB -0.506 41.597 42.059 0.073 0.000 0.903 336 L HN 0.312 nan 8.230 nan 0.000 0.435 337 I N 1.643 122.271 120.570 0.098 0.000 2.241 337 I HA 0.125 4.295 4.170 -0.000 0.000 0.294 337 I C -0.746 175.414 176.117 0.070 0.000 1.145 337 I CA -0.538 60.827 61.300 0.109 0.000 1.261 337 I CB -0.547 37.520 38.000 0.112 0.000 1.475 337 I HN 0.300 nan 8.210 nan 0.000 0.533 338 C N 1.093 120.430 119.300 0.062 0.000 2.481 338 C HA 0.609 5.068 4.460 -0.000 0.000 0.324 338 C C 1.349 176.358 174.990 0.031 0.000 1.170 338 C CA -0.768 58.274 59.018 0.040 0.000 1.361 338 C CB 0.693 28.452 27.740 0.032 0.000 1.977 338 C HN 0.799 nan 8.230 nan 0.000 0.459 339 G N 1.491 110.304 108.800 0.022 0.000 2.848 339 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.208 339 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.208 339 G C 0.961 175.867 174.900 0.010 0.000 1.152 339 G CA 1.129 46.237 45.100 0.014 0.000 0.789 339 G HN 0.962 nan 8.290 nan 0.000 0.531 340 D N 0.007 120.414 120.400 0.011 0.000 2.349 340 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 340 D C 0.827 177.132 176.300 0.007 0.000 1.016 340 D CA -0.285 53.719 54.000 0.007 0.000 0.870 340 D CB -0.058 40.745 40.800 0.006 0.000 0.917 340 D HN -0.063 nan 8.370 nan 0.000 0.524 341 R N 0.940 121.446 120.500 0.011 0.000 2.537 341 R HA 0.137 4.477 4.340 -0.000 0.000 0.280 341 R C 0.666 176.970 176.300 0.006 0.000 1.058 341 R CA -0.356 55.751 56.100 0.011 0.000 1.057 341 R CB 0.056 30.366 30.300 0.018 0.000 0.973 341 R HN 0.321 nan 8.270 nan 0.000 0.438 342 M N 3.402 123.005 119.600 0.005 0.000 2.250 342 M HA -0.116 4.364 4.480 -0.000 0.000 0.337 342 M C -0.256 176.045 176.300 0.002 0.000 1.161 342 M CA 1.230 56.532 55.300 0.002 0.000 1.088 342 M CB 0.337 32.938 32.600 0.002 0.000 1.639 342 M HN 0.650 nan 8.290 nan 0.000 0.447 343 D N 1.726 122.125 120.400 -0.001 0.000 3.079 343 D HA -0.187 4.453 4.640 -0.000 0.000 0.214 343 D C -0.564 175.732 176.300 -0.006 0.000 1.145 343 D CA 0.687 54.685 54.000 -0.003 0.000 0.958 343 D CB -1.780 39.019 40.800 -0.002 0.000 1.117 343 D HN 0.575 nan 8.370 nan 0.000 0.416 344 L N 0.988 122.207 121.223 -0.006 0.000 2.453 344 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 344 L C 2.026 178.886 176.870 -0.016 0.000 1.182 344 L CA 0.357 55.189 54.840 -0.013 0.000 0.858 344 L CB 0.405 42.458 42.059 -0.011 0.000 1.120 344 L HN -0.050 nan 8.230 nan 0.000 0.474 345 E N 1.640 121.826 120.200 -0.023 0.000 2.107 345 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 345 E C -0.052 176.534 176.600 -0.023 0.000 0.982 345 E CA 1.020 57.406 56.400 -0.023 0.000 0.809 345 E CB 0.215 29.898 29.700 -0.029 0.000 0.756 345 E HN 0.592 nan 8.360 nan 0.000 0.459 346 E N 0.433 120.616 120.200 -0.029 0.000 3.651 346 E HA 0.081 4.431 4.350 -0.000 0.000 0.220 346 E C -2.093 174.493 176.600 -0.023 0.000 1.222 346 E CA -1.232 55.152 56.400 -0.027 0.000 1.114 346 E CB 1.242 30.921 29.700 -0.035 0.000 1.278 346 E HN 0.091 nan 8.360 nan 0.000 0.412 347 P HA -0.170 nan 4.420 nan 0.000 0.220 347 P C 0.760 178.056 177.300 -0.006 0.000 1.148 347 P CA 1.107 64.201 63.100 -0.009 0.000 0.803 347 P CB 0.455 32.152 31.700 -0.005 0.000 0.782 348 E N 0.418 120.613 120.200 -0.007 0.000 2.106 348 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 348 E C 2.221 178.817 176.600 -0.006 0.000 0.984 348 E CA 0.846 57.243 56.400 -0.004 0.000 0.806 348 E CB -0.300 29.397 29.700 -0.005 0.000 0.750 348 E HN 0.284 nan 8.360 nan 0.000 0.458 349 K N 0.989 121.381 120.400 -0.013 0.000 2.057 349 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 349 K C 2.087 178.680 176.600 -0.013 0.000 1.050 349 K CA 0.966 57.243 56.287 -0.017 0.000 0.935 349 K CB 0.105 32.588 32.500 -0.029 0.000 0.715 349 K HN -0.029 nan 8.250 nan 0.000 0.439 350 V N 1.909 121.815 119.914 -0.013 0.000 2.343 350 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 350 V C 1.721 177.823 176.094 0.014 0.000 1.051 350 V CA 2.002 64.302 62.300 -0.001 0.000 1.036 350 V CB -0.504 31.319 31.823 0.000 0.000 0.654 350 V HN 0.350 nan 8.190 nan 0.000 0.451 351 D N -0.030 120.376 120.400 0.011 0.000 2.123 351 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 351 D C 2.260 178.570 176.300 0.017 0.000 0.992 351 D CA 1.085 55.094 54.000 0.016 0.000 0.833 351 D CB -0.211 40.596 40.800 0.012 0.000 0.954 351 D HN 0.265 nan 8.370 nan 0.000 0.455 352 K N 0.260 120.666 120.400 0.011 0.000 2.211 352 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 352 K C 2.249 178.858 176.600 0.015 0.000 1.050 352 K CA 0.140 56.433 56.287 0.011 0.000 0.945 352 K CB -0.239 32.264 32.500 0.005 0.000 0.732 352 K HN 0.274 nan 8.250 nan 0.000 0.451 353 L N 0.490 121.723 121.223 0.017 0.000 2.156 353 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 353 L C 2.656 179.546 176.870 0.033 0.000 1.095 353 L CA 0.917 55.771 54.840 0.024 0.000 0.770 353 L CB -0.244 41.834 42.059 0.032 0.000 0.914 353 L HN 0.273 nan 8.230 nan 0.000 0.439 354 Q N 0.241 120.063 119.800 0.036 0.000 2.172 354 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 354 Q C 1.858 177.885 176.000 0.046 0.000 0.964 354 Q CA 1.152 56.982 55.803 0.044 0.000 0.855 354 Q CB 0.200 28.965 28.738 0.045 0.000 0.918 354 Q HN 0.522 nan 8.270 nan 0.000 0.444 355 E N 0.393 120.615 120.200 0.038 0.000 2.049 355 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 355 E C -0.919 175.704 176.600 0.038 0.000 1.007 355 E CA 1.606 58.030 56.400 0.039 0.000 0.809 355 E CB -0.665 29.052 29.700 0.029 0.000 0.749 355 E HN 0.472 nan 8.360 nan 0.000 0.450 356 P HA -0.131 nan 4.420 nan 0.000 0.220 356 P C 1.378 178.695 177.300 0.029 0.000 1.148 356 P CA 1.092 64.205 63.100 0.023 0.000 0.803 356 P CB -0.042 31.667 31.700 0.016 0.000 0.782 357 L N -1.228 120.018 121.223 0.039 0.000 2.056 357 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 357 L C 2.706 179.626 176.870 0.082 0.000 1.078 357 L CA 1.210 56.079 54.840 0.050 0.000 0.749 357 L CB -1.025 41.064 42.059 0.050 0.000 0.901 357 L HN -0.091 nan 8.230 nan 0.000 0.433 358 L N -0.389 120.897 121.223 0.105 0.000 2.017 358 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 358 L C 2.597 179.520 176.870 0.087 0.000 1.073 358 L CA 1.414 56.365 54.840 0.185 0.000 0.745 358 L CB -0.529 41.649 42.059 0.197 0.000 0.894 358 L HN 0.279 nan 8.230 nan 0.000 0.432 359 E N 0.173 120.387 120.200 0.024 0.000 2.058 359 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 359 E C 2.300 178.863 176.600 -0.061 0.000 0.997 359 E CA 1.224 57.597 56.400 -0.046 0.000 0.801 359 E CB -0.288 29.402 29.700 -0.018 0.000 0.746 359 E HN 0.525 nan 8.360 nan 0.000 0.450 360 A N 1.418 124.234 122.820 -0.007 0.000 1.877 360 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 360 A C 2.214 179.816 177.584 0.030 0.000 1.186 360 A CA 1.206 53.251 52.037 0.013 0.000 0.620 360 A CB -0.565 18.446 19.000 0.019 0.000 0.822 360 A HN 0.225 nan 8.150 nan 0.000 0.443 361 L N -0.265 120.986 121.223 0.048 0.000 2.056 361 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 361 L C 2.423 179.285 176.870 -0.013 0.000 1.078 361 L CA 2.297 57.206 54.840 0.115 0.000 0.749 361 L CB -0.615 41.599 42.059 0.258 0.000 0.901 361 L HN 0.465 nan 8.230 nan 0.000 0.433 362 R N -0.838 119.394 120.500 -0.446 0.000 2.073 362 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 362 R C 2.332 178.453 176.300 -0.300 0.000 1.134 362 R CA 1.939 57.526 56.100 -0.855 0.000 0.952 362 R CB -0.529 28.964 30.300 -1.345 0.000 0.850 362 R HN 0.422 nan 8.270 nan 0.000 0.433 363 L N 0.133 121.252 121.223 -0.173 0.000 2.012 363 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 363 L C 2.125 178.990 176.870 -0.008 0.000 1.073 363 L CA 1.910 56.708 54.840 -0.070 0.000 0.748 363 L CB -0.795 41.249 42.059 -0.026 0.000 0.891 363 L HN 0.259 nan 8.230 nan 0.000 0.431 364 Y N -0.062 120.202 120.300 -0.060 0.000 2.145 364 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 364 Y C 2.375 178.269 175.900 -0.010 0.000 1.145 364 Y CA 2.033 60.120 58.100 -0.021 0.000 1.148 364 Y CB -0.504 37.955 38.460 -0.002 0.000 0.981 364 Y HN 0.274 nan 8.280 nan 0.000 0.507 365 A N 0.439 123.330 122.820 0.118 0.000 1.898 365 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 365 A C 2.257 179.828 177.584 -0.021 0.000 1.181 365 A CA 1.719 53.806 52.037 0.083 0.000 0.620 365 A CB -0.558 18.552 19.000 0.184 0.000 0.819 365 A HN 0.535 nan 8.150 nan 0.000 0.442 366 R N -1.136 119.341 120.500 -0.038 0.000 2.090 366 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 366 R C 2.473 178.728 176.300 -0.076 0.000 1.110 366 R CA 1.359 57.434 56.100 -0.041 0.000 0.973 366 R CB -0.234 30.039 30.300 -0.045 0.000 0.869 366 R HN 0.576 nan 8.270 nan 0.000 0.440 367 R N 0.933 121.360 120.500 -0.121 0.000 2.092 367 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 367 R C 2.262 178.454 176.300 -0.179 0.000 1.119 367 R CA 1.407 57.422 56.100 -0.142 0.000 0.970 367 R CB -0.052 30.152 30.300 -0.161 0.000 0.864 367 R HN 0.032 nan 8.270 nan 0.000 0.440 368 R N -0.014 120.323 120.500 -0.272 0.000 2.073 368 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 368 R C 0.242 176.470 176.300 -0.121 0.000 1.120 368 R CA 1.218 57.167 56.100 -0.252 0.000 0.967 368 R CB 0.277 30.356 30.300 -0.368 0.000 0.862 368 R HN 0.069 nan 8.270 nan 0.000 0.436 369 R N -0.127 120.322 120.500 -0.084 0.000 2.644 369 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 369 R C -2.194 174.091 176.300 -0.025 0.000 1.687 369 R CA -1.349 54.727 56.100 -0.040 0.000 1.655 369 R CB 1.719 32.010 30.300 -0.014 0.000 1.285 369 R HN 0.210 nan 8.270 nan 0.000 0.643 370 P HA -0.131 nan 4.420 nan 0.000 0.226 370 P C 1.022 178.315 177.300 -0.012 0.000 1.153 370 P CA 1.105 64.192 63.100 -0.022 0.000 0.777 370 P CB 0.382 32.065 31.700 -0.028 0.000 0.794 371 S N -1.713 113.977 115.700 -0.017 0.000 2.603 371 S HA 0.037 4.507 4.470 -0.000 0.000 0.220 371 S C 1.036 175.621 174.600 -0.024 0.000 0.967 371 S CA -0.055 58.132 58.200 -0.021 0.000 0.920 371 S CB -0.630 62.556 63.200 -0.024 0.000 0.773 371 S HN 0.183 nan 8.310 nan 0.000 0.529 372 Q N 1.722 121.518 119.800 -0.007 0.000 2.851 372 Q HA 0.281 4.621 4.340 -0.000 0.000 0.331 372 Q C -2.154 173.880 176.000 0.058 0.000 0.979 372 Q CA -1.896 53.910 55.803 0.005 0.000 0.955 372 Q CB 1.382 30.128 28.738 0.014 0.000 1.298 372 Q HN 0.385 nan 8.270 nan 0.000 0.432 373 P HA -0.156 nan 4.420 nan 0.000 0.237 373 P C 0.216 177.718 177.300 0.336 0.000 1.178 373 P CA 0.962 64.160 63.100 0.163 0.000 0.766 373 P CB 0.123 31.909 31.700 0.144 0.000 0.876 374 Y N -1.337 118.993 120.300 0.050 0.000 2.490 374 Y HA 0.123 4.673 4.550 -0.000 0.000 0.281 374 Y C 2.445 178.380 175.900 0.058 0.000 1.174 374 Y CA -0.722 57.408 58.100 0.051 0.000 1.295 374 Y CB -0.070 38.406 38.460 0.027 0.000 1.062 374 Y HN -0.163 nan 8.280 nan 0.000 0.522 375 M N -0.654 119.078 119.600 0.220 0.000 2.132 375 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 375 M C 2.071 178.476 176.300 0.175 0.000 1.065 375 M CA 1.571 56.968 55.300 0.161 0.000 1.122 375 M CB -1.238 31.443 32.600 0.134 0.000 1.365 375 M HN 0.413 nan 8.290 nan 0.000 0.411 376 F N 2.542 122.527 119.950 0.059 0.000 2.069 376 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 376 F C -0.601 175.209 175.800 0.017 0.000 1.113 376 F CA 1.989 60.013 58.000 0.040 0.000 1.214 376 F CB -1.431 37.593 39.000 0.040 0.000 0.978 376 F HN 0.093 nan 8.300 nan 0.000 0.474 377 P HA -0.162 nan 4.420 nan 0.000 0.218 377 P C 1.172 178.354 177.300 -0.197 0.000 1.149 377 P CA 1.682 64.615 63.100 -0.279 0.000 0.817 377 P CB -0.285 31.296 31.700 -0.199 0.000 0.785 378 R N -0.729 119.719 120.500 -0.087 0.000 2.081 378 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 378 R C 2.681 178.941 176.300 -0.067 0.000 1.131 378 R CA 1.543 57.613 56.100 -0.050 0.000 0.960 378 R CB -0.698 29.611 30.300 0.015 0.000 0.856 378 R HN 0.221 nan 8.270 nan 0.000 0.436 379 M N 0.409 119.966 119.600 -0.070 0.000 2.086 379 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 379 M C 2.215 178.450 176.300 -0.110 0.000 1.067 379 M CA 1.691 56.954 55.300 -0.063 0.000 1.116 379 M CB -0.308 32.284 32.600 -0.013 0.000 1.348 379 M HN 0.143 nan 8.290 nan 0.000 0.407 380 L N -0.487 120.591 121.223 -0.241 0.000 2.083 380 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 380 L C 2.519 179.312 176.870 -0.128 0.000 1.083 380 L CA 1.188 55.888 54.840 -0.233 0.000 0.752 380 L CB -0.583 41.243 42.059 -0.387 0.000 0.899 380 L HN 0.410 nan 8.230 nan 0.000 0.433 381 M N -0.743 118.787 119.600 -0.116 0.000 2.374 381 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 381 M C 1.993 178.291 176.300 -0.003 0.000 1.067 381 M CA 1.125 56.391 55.300 -0.057 0.000 1.103 381 M CB -0.241 32.325 32.600 -0.058 0.000 1.402 381 M HN 0.078 nan 8.290 nan 0.000 0.444 382 K N 0.817 121.224 120.400 0.012 0.000 2.209 382 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 382 K C 1.643 178.320 176.600 0.128 0.000 1.048 382 K CA 1.137 57.488 56.287 0.108 0.000 0.940 382 K CB -0.533 32.020 32.500 0.088 0.000 0.729 382 K HN 0.449 nan 8.250 nan 0.000 0.451 383 I N 0.887 121.484 120.570 0.044 0.000 2.226 383 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 383 I C 1.916 178.038 176.117 0.008 0.000 1.100 383 I CA 1.325 62.638 61.300 0.021 0.000 1.374 383 I CB -0.600 37.396 38.000 -0.006 0.000 1.057 383 I HN 0.116 nan 8.210 nan 0.000 0.413 384 T N 0.044 114.603 114.554 0.007 0.000 2.746 384 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 384 T C 1.492 176.198 174.700 0.009 0.000 1.039 384 T CA 1.501 63.602 62.100 0.001 0.000 1.142 384 T CB -0.319 68.548 68.868 -0.002 0.000 0.866 384 T HN 0.306 nan 8.240 nan 0.000 0.444 385 D N 0.996 121.429 120.400 0.055 0.000 2.117 385 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 385 D C 2.040 178.304 176.300 -0.059 0.000 0.987 385 D CA 0.558 54.608 54.000 0.082 0.000 0.829 385 D CB -0.519 40.444 40.800 0.271 0.000 0.961 385 D HN 0.163 nan 8.370 nan 0.000 0.460 386 L N 1.141 122.302 121.223 -0.104 0.000 2.046 386 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 386 L C 2.201 178.950 176.870 -0.201 0.000 1.077 386 L CA 1.616 56.259 54.840 -0.329 0.000 0.747 386 L CB -0.234 41.707 42.059 -0.196 0.000 0.896 386 L HN -0.119 nan 8.230 nan 0.000 0.432 387 R N -0.834 119.607 120.500 -0.099 0.000 2.096 387 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 387 R C 2.177 178.437 176.300 -0.066 0.000 1.127 387 R CA 1.122 57.181 56.100 -0.067 0.000 0.968 387 R CB -0.899 29.379 30.300 -0.037 0.000 0.861 387 R HN 0.591 nan 8.270 nan 0.000 0.440 388 G N 1.940 110.702 108.800 -0.063 0.000 2.421 388 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 388 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 388 G C 1.506 176.368 174.900 -0.063 0.000 1.171 388 G CA 1.104 46.176 45.100 -0.047 0.000 0.775 388 G HN 0.436 nan 8.290 nan 0.000 0.543 389 I N -1.690 118.810 120.570 -0.118 0.000 2.500 389 I HA 0.075 4.245 4.170 -0.000 0.000 0.252 389 I C 2.565 178.628 176.117 -0.090 0.000 1.142 389 I CA 1.518 62.748 61.300 -0.116 0.000 1.451 389 I CB -0.312 37.573 38.000 -0.191 0.000 1.093 389 I HN 0.146 nan 8.210 nan 0.000 0.430 390 S N 0.983 116.620 115.700 -0.105 0.000 2.402 390 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 390 S C 1.995 176.572 174.600 -0.039 0.000 1.021 390 S CA 2.025 60.187 58.200 -0.064 0.000 0.974 390 S CB -0.618 62.541 63.200 -0.069 0.000 0.800 390 S HN 0.582 nan 8.310 nan 0.000 0.484 391 T N 2.063 116.594 114.554 -0.038 0.000 2.708 391 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 391 T C 1.761 176.449 174.700 -0.021 0.000 1.037 391 T CA 1.442 63.526 62.100 -0.025 0.000 1.146 391 T CB -0.239 68.615 68.868 -0.023 0.000 0.865 391 T HN 0.473 nan 8.240 nan 0.000 0.435 392 K N 0.441 120.828 120.400 -0.021 0.000 2.147 392 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 392 K C 2.575 179.167 176.600 -0.013 0.000 1.049 392 K CA 1.092 57.371 56.287 -0.013 0.000 0.936 392 K CB -0.402 32.096 32.500 -0.004 0.000 0.722 392 K HN 0.372 nan 8.250 nan 0.000 0.446 393 G N 1.185 109.977 108.800 -0.015 0.000 2.422 393 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 393 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 393 G C 1.616 176.501 174.900 -0.025 0.000 1.146 393 G CA 0.893 45.982 45.100 -0.019 0.000 0.769 393 G HN 0.346 nan 8.290 nan 0.000 0.547 394 A N 1.009 123.817 122.820 -0.019 0.000 1.933 394 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 394 A C 2.159 179.730 177.584 -0.023 0.000 1.175 394 A CA 1.905 53.933 52.037 -0.016 0.000 0.628 394 A CB -0.369 18.624 19.000 -0.012 0.000 0.814 394 A HN 0.476 nan 8.150 nan 0.000 0.444 395 E N -0.914 119.272 120.200 -0.023 0.000 2.110 395 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 395 E C 2.248 178.825 176.600 -0.038 0.000 0.988 395 E CA 1.251 57.636 56.400 -0.026 0.000 0.804 395 E CB -0.151 29.537 29.700 -0.021 0.000 0.745 395 E HN 0.483 nan 8.360 nan 0.000 0.458 396 R N 1.427 121.901 120.500 -0.044 0.000 2.092 396 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 396 R C 1.993 178.241 176.300 -0.086 0.000 1.119 396 R CA 1.532 57.591 56.100 -0.067 0.000 0.970 396 R CB -0.653 29.604 30.300 -0.073 0.000 0.864 396 R HN 0.144 nan 8.270 nan 0.000 0.440 397 A N 0.558 123.338 122.820 -0.066 0.000 1.940 397 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 397 A C 2.272 179.812 177.584 -0.074 0.000 1.176 397 A CA 1.674 53.673 52.037 -0.063 0.000 0.631 397 A CB -0.602 18.387 19.000 -0.019 0.000 0.814 397 A HN 0.386 nan 8.150 nan 0.000 0.446 398 I N 0.238 120.774 120.570 -0.057 0.000 2.226 398 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 398 I C 2.836 178.909 176.117 -0.073 0.000 1.100 398 I CA 1.882 63.149 61.300 -0.055 0.000 1.374 398 I CB -0.536 37.441 38.000 -0.039 0.000 1.057 398 I HN 0.565 nan 8.210 nan 0.000 0.413 399 T N -0.645 113.861 114.554 -0.080 0.000 2.904 399 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 399 T C 1.851 176.472 174.700 -0.131 0.000 1.059 399 T CA 0.503 62.549 62.100 -0.090 0.000 1.137 399 T CB -0.517 68.305 68.868 -0.077 0.000 0.879 399 T HN 0.165 nan 8.240 nan 0.000 0.467 400 L N 1.336 122.455 121.223 -0.173 0.000 2.083 400 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 400 L C 2.355 179.048 176.870 -0.295 0.000 1.083 400 L CA 1.614 56.289 54.840 -0.275 0.000 0.752 400 L CB -0.684 41.173 42.059 -0.336 0.000 0.899 400 L HN 0.185 nan 8.230 nan 0.000 0.433 401 K N -1.138 119.138 120.400 -0.207 0.000 2.211 401 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 401 K C 1.871 178.388 176.600 -0.138 0.000 1.047 401 K CA 1.669 57.857 56.287 -0.165 0.000 0.935 401 K CB -0.238 32.206 32.500 -0.095 0.000 0.728 401 K HN 0.409 nan 8.250 nan 0.000 0.452 402 M N 0.059 119.584 119.600 -0.126 0.000 2.506 402 M HA -0.054 4.426 4.480 -0.000 0.000 0.260 402 M C 1.081 177.315 176.300 -0.109 0.000 1.104 402 M CA 1.227 56.469 55.300 -0.097 0.000 1.112 402 M CB 0.115 32.670 32.600 -0.076 0.000 1.401 402 M HN 0.112 nan 8.290 nan 0.000 0.473 403 E N 0.994 121.101 120.200 -0.156 0.000 2.400 403 E HA 0.143 4.493 4.350 -0.000 0.000 0.195 403 E C 0.604 177.096 176.600 -0.180 0.000 1.012 403 E CA 0.120 56.425 56.400 -0.158 0.000 0.875 403 E CB 0.338 29.928 29.700 -0.184 0.000 0.859 403 E HN 0.529 nan 8.360 nan 0.000 0.498 404 I N -1.668 118.764 120.570 -0.231 0.000 2.577 404 I HA 0.311 4.481 4.170 -0.000 0.000 0.305 404 I C -1.824 174.239 176.117 -0.090 0.000 0.986 404 I CA -2.242 58.928 61.300 -0.217 0.000 1.189 404 I CB 1.168 38.926 38.000 -0.403 0.000 1.355 404 I HN -0.257 nan 8.210 nan 0.000 0.476 405 P HA 0.180 nan 4.420 nan 0.000 0.236 405 P C 0.491 177.802 177.300 0.018 0.000 1.177 405 P CA 0.554 63.656 63.100 0.002 0.000 0.773 405 P CB 0.337 32.051 31.700 0.024 0.000 0.878 406 G N 0.085 108.909 108.800 0.041 0.000 3.086 406 G HA2 0.562 4.522 3.960 -0.000 0.000 0.282 406 G HA3 0.562 4.522 3.960 -0.000 0.000 0.282 406 G C -3.040 171.890 174.900 0.049 0.000 1.343 406 G CA -1.254 43.872 45.100 0.043 0.000 0.895 406 G HN -0.173 nan 8.290 nan 0.000 0.557 407 P HA 0.229 nan 4.420 nan 0.000 0.270 407 P C 0.069 177.443 177.300 0.123 0.000 1.223 407 P CA -0.081 63.056 63.100 0.061 0.000 0.785 407 P CB 0.505 32.233 31.700 0.046 0.000 0.923 408 M N 1.876 121.558 119.600 0.137 0.000 2.232 408 M HA 0.179 4.659 4.480 -0.000 0.000 0.321 408 M C -1.901 174.481 176.300 0.136 0.000 1.101 408 M CA -1.329 54.111 55.300 0.234 0.000 1.181 408 M CB -0.473 32.267 32.600 0.233 0.000 1.432 408 M HN 0.193 nan 8.290 nan 0.000 0.457 409 P HA -0.024 nan 4.420 nan 0.000 0.266 409 P C -1.992 175.321 177.300 0.022 0.000 1.193 409 P CA -0.705 62.410 63.100 0.025 0.000 0.770 409 P CB -0.144 31.529 31.700 -0.046 0.000 0.836 410 P HA -0.132 nan 4.420 nan 0.000 0.216 410 P C 1.345 178.650 177.300 0.007 0.000 1.150 410 P CA 1.608 64.715 63.100 0.012 0.000 0.837 410 P CB -0.051 31.653 31.700 0.007 0.000 0.786 411 L N -1.214 120.006 121.223 -0.003 0.000 2.141 411 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 411 L C 2.747 179.616 176.870 -0.001 0.000 1.094 411 L CA 0.981 55.819 54.840 -0.004 0.000 0.763 411 L CB -0.700 41.351 42.059 -0.013 0.000 0.908 411 L HN -0.124 nan 8.230 nan 0.000 0.437 412 I N -0.294 120.274 120.570 -0.002 0.000 2.252 412 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 412 I C 2.704 178.838 176.117 0.029 0.000 1.102 412 I CA 1.234 62.542 61.300 0.014 0.000 1.385 412 I CB -0.253 37.764 38.000 0.029 0.000 1.064 412 I HN 0.205 nan 8.210 nan 0.000 0.414 413 R N 0.454 120.973 120.500 0.031 0.000 2.096 413 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 413 R C 2.199 178.511 176.300 0.020 0.000 1.127 413 R CA 1.031 57.147 56.100 0.028 0.000 0.968 413 R CB -0.296 30.020 30.300 0.028 0.000 0.861 413 R HN 0.335 nan 8.270 nan 0.000 0.440 414 E N 0.866 121.076 120.200 0.017 0.000 2.085 414 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 414 E C 1.902 178.512 176.600 0.017 0.000 0.994 414 E CA 1.291 57.701 56.400 0.016 0.000 0.801 414 E CB -0.214 29.495 29.700 0.016 0.000 0.743 414 E HN 0.358 nan 8.360 nan 0.000 0.453 415 M N 0.244 119.854 119.600 0.017 0.000 2.117 415 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 415 M C 1.988 178.297 176.300 0.016 0.000 1.065 415 M CA 1.379 56.689 55.300 0.017 0.000 1.114 415 M CB 0.021 32.629 32.600 0.014 0.000 1.361 415 M HN 0.032 nan 8.290 nan 0.000 0.408 416 L N -0.354 120.879 121.223 0.016 0.000 2.395 416 L HA 0.028 4.368 4.340 -0.000 0.000 0.218 416 L C 1.456 178.332 176.870 0.009 0.000 1.130 416 L CA 0.117 54.965 54.840 0.013 0.000 0.826 416 L CB -0.456 41.612 42.059 0.016 0.000 0.941 416 L HN 0.416 nan 8.230 nan 0.000 0.451 417 E N 0.000 120.206 120.200 0.011 0.000 2.725 417 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 417 E CA 0.000 56.405 56.400 0.008 0.000 0.976 417 E CB 0.000 29.705 29.700 0.009 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440