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 1g4u_1_S DATA FIRST_RESID 167 DATA SEQUENCE SKQPLLDIAL KGLKRTLPQL EQMDGNSLRE NFQEMASGNG PLRSLMTNLQ DATA SEQUENCE NLNKIPEAKQ LNDYVTTLTN IQVGVARFSQ WGTCGGEVER WVDKASTHEL DATA SEQUENCE TQAVKKIHVI AKELKNVTAE LEKIEAGAPM PQTMSGPTLG LARFAVSSIP DATA SEQUENCE INQQTQVKLS DGMPVPVNTL TFDGKPVALA GSYPKNTPDA LEAHMKMLLE DATA SEQUENCE KECSCLVVLT SEDQMQAKQL PPYFRGSYTF GEVHTNSQKV SSASQGEAID DATA SEQUENCE QYNMQLSCGE KRYTIPVLHV KNWPDHQPLP STDQLEYLAD RVKNXXXXXX DATA SEQUENCE XXXXXXXKHL PMIHCLGGVG RTGTMAAALV LKDNPHSNLE QVRADFRDSR DATA SEQUENCE NNRMLEDASQ FVQLKAMQAQ LLM 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 167 S HA 0.000 nan 4.470 nan 0.000 0.327 167 S C 0.000 174.602 174.600 0.003 0.000 1.055 167 S CA 0.000 58.201 58.200 0.002 0.000 1.107 167 S CB 0.000 63.201 63.200 0.002 0.000 0.593 168 K N 1.805 122.207 120.400 0.003 0.000 2.103 168 K HA 0.091 4.410 4.320 -0.002 0.000 0.204 168 K C 1.603 178.205 176.600 0.003 0.000 1.052 168 K CA 1.165 57.454 56.287 0.003 0.000 0.945 168 K CB -0.323 32.179 32.500 0.003 0.000 0.722 168 K HN 0.220 nan 8.250 nan 0.000 0.443 169 Q N 1.027 120.829 119.800 0.002 0.000 2.083 169 Q HA 0.022 4.361 4.340 -0.002 0.000 0.198 169 Q C -0.750 175.251 176.000 0.002 0.000 0.969 169 Q CA 1.305 57.109 55.803 0.002 0.000 0.838 169 Q CB -0.976 27.762 28.738 0.001 0.000 0.900 169 Q HN 0.288 nan 8.270 nan 0.000 0.436 170 P HA -0.107 nan 4.420 nan 0.000 0.217 170 P C 1.362 178.664 177.300 0.003 0.000 1.151 170 P CA 1.039 64.140 63.100 0.002 0.000 0.828 170 P CB -0.248 31.453 31.700 0.002 0.000 0.788 171 L N -3.661 117.565 121.223 0.004 0.000 2.478 171 L HA 0.098 4.437 4.340 -0.002 0.000 0.223 171 L C 2.106 178.980 176.870 0.007 0.000 1.140 171 L CA 1.291 56.134 54.840 0.006 0.000 0.842 171 L CB -1.979 40.083 42.059 0.006 0.000 0.953 171 L HN -0.217 nan 8.230 nan 0.000 0.452 172 L N 0.337 121.564 121.223 0.006 0.000 2.131 172 L HA -0.032 4.307 4.340 -0.002 0.000 0.206 172 L C 2.020 178.893 176.870 0.006 0.000 1.087 172 L CA 1.535 56.379 54.840 0.007 0.000 0.767 172 L CB -0.768 41.294 42.059 0.004 0.000 0.917 172 L HN 0.341 nan 8.230 nan 0.000 0.441 173 D N -0.803 119.600 120.400 0.005 0.000 2.224 173 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 173 D C 2.357 178.661 176.300 0.006 0.000 0.965 173 D CA 1.040 55.042 54.000 0.004 0.000 0.852 173 D CB 0.189 40.991 40.800 0.003 0.000 0.947 173 D HN 0.368 nan 8.370 nan 0.000 0.494 174 I N 1.468 122.041 120.570 0.006 0.000 2.252 174 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 174 I C 2.563 178.686 176.117 0.010 0.000 1.102 174 I CA 0.853 62.157 61.300 0.007 0.000 1.385 174 I CB -0.135 37.869 38.000 0.006 0.000 1.064 174 I HN -0.081 nan 8.210 nan 0.000 0.414 175 A N 0.696 123.523 122.820 0.012 0.000 1.873 175 A HA -0.176 4.143 4.320 -0.002 0.000 0.215 175 A C 2.368 179.962 177.584 0.017 0.000 1.186 175 A CA 1.234 53.281 52.037 0.017 0.000 0.616 175 A CB -0.812 18.200 19.000 0.020 0.000 0.823 175 A HN 0.396 nan 8.150 nan 0.000 0.442 176 L N -0.885 120.346 121.223 0.013 0.000 1.970 176 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 176 L C 2.478 179.355 176.870 0.011 0.000 1.071 176 L CA 2.188 57.035 54.840 0.011 0.000 0.751 176 L CB -0.280 41.784 42.059 0.007 0.000 0.889 176 L HN 0.257 nan 8.230 nan 0.000 0.432 177 K N -0.010 120.396 120.400 0.009 0.000 2.147 177 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 177 K C 1.838 178.444 176.600 0.011 0.000 1.049 177 K CA 1.116 57.408 56.287 0.008 0.000 0.936 177 K CB -0.798 31.706 32.500 0.006 0.000 0.722 177 K HN 0.471 nan 8.250 nan 0.000 0.446 178 G N 0.292 109.100 108.800 0.013 0.000 2.402 178 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 178 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 178 G C 1.433 176.346 174.900 0.021 0.000 1.162 178 G CA 0.455 45.564 45.100 0.015 0.000 0.777 178 G HN 0.158 nan 8.290 nan 0.000 0.539 179 L N -0.075 121.163 121.223 0.025 0.000 2.109 179 L HA 0.026 4.365 4.340 -0.002 0.000 0.207 179 L C 2.903 179.788 176.870 0.024 0.000 1.086 179 L CA 0.810 55.668 54.840 0.031 0.000 0.760 179 L CB -0.254 41.826 42.059 0.035 0.000 0.910 179 L HN 0.150 nan 8.230 nan 0.000 0.437 180 K N -0.016 120.394 120.400 0.018 0.000 2.160 180 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 180 K C 2.151 178.759 176.600 0.012 0.000 1.047 180 K CA 1.400 57.695 56.287 0.013 0.000 0.930 180 K CB -0.105 32.401 32.500 0.009 0.000 0.720 180 K HN 0.323 nan 8.250 nan 0.000 0.450 181 R N -0.118 120.390 120.500 0.014 0.000 2.250 181 R HA 0.017 4.356 4.340 -0.002 0.000 0.194 181 R C 1.968 178.279 176.300 0.018 0.000 0.927 181 R CA 0.798 56.906 56.100 0.013 0.000 1.052 181 R CB -0.109 30.197 30.300 0.010 0.000 1.055 181 R HN -0.087 nan 8.270 nan 0.000 0.537 182 T N 1.380 115.948 114.554 0.023 0.000 2.770 182 T HA 0.069 4.419 4.350 -0.002 0.000 0.263 182 T C 2.013 176.737 174.700 0.040 0.000 1.039 182 T CA 1.080 63.199 62.100 0.031 0.000 1.142 182 T CB -0.107 68.781 68.868 0.035 0.000 0.868 182 T HN 0.177 nan 8.240 nan 0.000 0.435 183 L N 1.722 122.969 121.223 0.040 0.000 2.013 183 L HA -0.072 4.267 4.340 -0.002 0.000 0.212 183 L C -0.358 176.529 176.870 0.027 0.000 1.073 183 L CA 1.583 56.448 54.840 0.042 0.000 0.753 183 L CB -1.661 40.419 42.059 0.035 0.000 0.890 183 L HN 0.325 nan 8.230 nan 0.000 0.432 184 P HA -0.156 nan 4.420 nan 0.000 0.223 184 P C 1.293 178.598 177.300 0.007 0.000 1.151 184 P CA 1.200 64.300 63.100 0.001 0.000 0.787 184 P CB 0.061 31.760 31.700 -0.001 0.000 0.788 185 Q N -0.186 119.629 119.800 0.024 0.000 2.049 185 Q HA -0.020 4.319 4.340 -0.002 0.000 0.198 185 Q C 2.416 178.450 176.000 0.057 0.000 0.971 185 Q CA 1.061 56.886 55.803 0.035 0.000 0.833 185 Q CB -0.497 28.264 28.738 0.038 0.000 0.896 185 Q HN 0.288 nan 8.270 nan 0.000 0.434 186 L N 0.722 121.991 121.223 0.075 0.000 2.191 186 L HA -0.173 4.167 4.340 -0.002 0.000 0.212 186 L C 1.961 178.905 176.870 0.124 0.000 1.103 186 L CA 1.074 55.986 54.840 0.119 0.000 0.769 186 L CB -0.496 41.647 42.059 0.140 0.000 0.908 186 L HN 0.288 nan 8.230 nan 0.000 0.438 187 E N -0.187 120.030 120.200 0.029 0.000 2.268 187 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 187 E C 1.523 177.999 176.600 -0.206 0.000 0.995 187 E CA 0.565 56.895 56.400 -0.117 0.000 0.836 187 E CB 0.162 29.786 29.700 -0.126 0.000 0.763 187 E HN 0.448 nan 8.360 nan 0.000 0.491 188 Q N -0.369 119.409 119.800 -0.037 0.000 2.220 188 Q HA 0.181 4.520 4.340 -0.002 0.000 0.205 188 Q C 0.169 176.230 176.000 0.101 0.000 0.865 188 Q CA 0.014 55.815 55.803 -0.004 0.000 0.960 188 Q CB 0.360 29.101 28.738 0.005 0.000 1.097 188 Q HN 0.323 nan 8.270 nan 0.000 0.493 189 M N 1.118 120.841 119.600 0.206 0.000 2.245 189 M HA 0.028 4.507 4.480 -0.002 0.000 0.344 189 M C -0.275 176.163 176.300 0.230 0.000 1.170 189 M CA 0.895 56.325 55.300 0.217 0.000 1.135 189 M CB 0.543 33.271 32.600 0.213 0.000 1.574 189 M HN -0.142 nan 8.290 nan 0.000 0.452 190 D N 1.430 121.916 120.400 0.142 0.000 2.575 190 D HA 0.270 4.909 4.640 -0.002 0.000 0.236 190 D C 0.762 177.114 176.300 0.086 0.000 1.075 190 D CA -0.281 53.783 54.000 0.105 0.000 0.860 190 D CB 1.877 42.728 40.800 0.085 0.000 1.475 190 D HN 0.767 nan 8.370 nan 0.000 0.474 191 G N 1.673 110.509 108.800 0.061 0.000 2.491 191 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.218 191 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.218 191 G C 1.222 176.162 174.900 0.067 0.000 1.180 191 G CA 0.758 45.896 45.100 0.064 0.000 0.774 191 G HN 0.391 nan 8.290 nan 0.000 0.562 192 N N 0.577 119.308 118.700 0.053 0.000 2.084 192 N HA -0.091 4.648 4.740 -0.002 0.000 0.190 192 N C 2.385 177.929 175.510 0.057 0.000 1.030 192 N CA 1.346 54.423 53.050 0.045 0.000 0.849 192 N CB -0.654 37.853 38.487 0.035 0.000 1.012 192 N HN 0.260 nan 8.380 nan 0.000 0.423 193 S N 0.642 116.381 115.700 0.065 0.000 2.419 193 S HA 0.035 4.504 4.470 -0.002 0.000 0.233 193 S C 1.837 176.493 174.600 0.093 0.000 1.016 193 S CA 0.407 58.649 58.200 0.069 0.000 0.974 193 S CB -0.111 63.130 63.200 0.068 0.000 0.786 193 S HN 0.282 nan 8.310 nan 0.000 0.492 194 L N 1.021 122.315 121.223 0.119 0.000 2.068 194 L HA 0.129 4.468 4.340 -0.002 0.000 0.204 194 L C 2.575 179.557 176.870 0.187 0.000 1.076 194 L CA 1.180 56.126 54.840 0.177 0.000 0.753 194 L CB -0.436 41.755 42.059 0.220 0.000 0.910 194 L HN 0.197 nan 8.230 nan 0.000 0.439 195 R N -0.030 120.548 120.500 0.129 0.000 2.117 195 R HA -0.279 4.060 4.340 -0.002 0.000 0.243 195 R C 2.082 178.437 176.300 0.092 0.000 1.143 195 R CA 2.202 58.355 56.100 0.088 0.000 0.968 195 R CB -0.250 30.067 30.300 0.029 0.000 0.863 195 R HN 0.529 nan 8.270 nan 0.000 0.444 196 E N -0.835 119.415 120.200 0.084 0.000 2.371 196 E HA -0.056 4.293 4.350 -0.002 0.000 0.194 196 E C 0.361 177.009 176.600 0.080 0.000 1.012 196 E CA 0.543 56.984 56.400 0.068 0.000 0.860 196 E CB 0.339 30.069 29.700 0.051 0.000 0.811 196 E HN 0.344 nan 8.360 nan 0.000 0.502 197 N N -0.539 118.228 118.700 0.110 0.000 2.184 197 N HA 0.000 4.739 4.740 -0.002 0.000 0.234 197 N C 0.476 176.053 175.510 0.111 0.000 1.282 197 N CA -0.137 52.967 53.050 0.091 0.000 0.877 197 N CB 0.262 38.789 38.487 0.066 0.000 1.184 197 N HN 0.108 nan 8.380 nan 0.000 0.510 198 F N 2.594 122.572 119.950 0.047 0.000 2.091 198 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 198 F C 2.525 178.342 175.800 0.028 0.000 1.103 198 F CA 1.902 59.934 58.000 0.055 0.000 1.228 198 F CB 0.084 39.110 39.000 0.044 0.000 0.984 198 F HN 0.066 nan 8.300 nan 0.000 0.477 199 Q N -0.147 119.641 119.800 -0.020 0.000 2.135 199 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 199 Q C 1.935 177.827 176.000 -0.180 0.000 0.981 199 Q CA 2.120 57.854 55.803 -0.115 0.000 0.856 199 Q CB -0.077 28.679 28.738 0.029 0.000 0.902 199 Q HN 0.479 nan 8.270 nan 0.000 0.425 200 E N 0.016 120.149 120.200 -0.112 0.000 2.072 200 E HA -0.138 4.212 4.350 -0.002 0.000 0.191 200 E C 1.889 178.408 176.600 -0.136 0.000 0.985 200 E CA 1.447 57.792 56.400 -0.092 0.000 0.801 200 E CB -0.099 29.577 29.700 -0.040 0.000 0.750 200 E HN 0.427 nan 8.360 nan 0.000 0.452 201 M N -0.266 119.230 119.600 -0.174 0.000 2.279 201 M HA -0.025 4.454 4.480 -0.002 0.000 0.264 201 M C 1.488 177.634 176.300 -0.257 0.000 1.062 201 M CA 1.275 56.474 55.300 -0.169 0.000 1.099 201 M CB 0.007 32.538 32.600 -0.113 0.000 1.394 201 M HN 0.051 nan 8.290 nan 0.000 0.426 202 A N 0.364 122.910 122.820 -0.457 0.000 2.507 202 A HA 0.323 4.642 4.320 -0.002 0.000 0.270 202 A C 0.489 177.924 177.584 -0.249 0.000 1.318 202 A CA -0.115 51.656 52.037 -0.444 0.000 0.924 202 A CB -0.201 18.277 19.000 -0.870 0.000 1.061 202 A HN 0.415 nan 8.150 nan 0.000 0.516 203 S N -3.270 112.325 115.700 -0.176 0.000 2.607 203 S HA 0.742 5.211 4.470 -0.002 0.000 0.273 203 S C 0.653 175.208 174.600 -0.074 0.000 1.148 203 S CA 0.096 58.232 58.200 -0.108 0.000 0.833 203 S CB 0.948 64.092 63.200 -0.093 0.000 1.130 203 S HN 1.910 nan 8.310 nan 0.000 0.470 204 G N 2.405 111.173 108.800 -0.052 0.000 2.629 204 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.313 204 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.313 204 G C 0.201 175.080 174.900 -0.035 0.000 1.217 204 G CA 0.583 45.660 45.100 -0.038 0.000 0.994 204 G HN 0.892 nan 8.290 nan 0.000 0.549 205 N N 2.742 121.424 118.700 -0.029 0.000 2.279 205 N HA 0.273 5.012 4.740 -0.002 0.000 0.226 205 N C 1.015 176.510 175.510 -0.025 0.000 1.126 205 N CA 0.823 53.859 53.050 -0.023 0.000 0.846 205 N CB 0.281 38.759 38.487 -0.015 0.000 1.050 205 N HN 0.811 nan 8.380 nan 0.000 0.502 206 G N 1.755 110.532 108.800 -0.039 0.000 2.544 206 G HA2 0.107 4.066 3.960 -0.002 0.000 0.242 206 G HA3 0.107 4.066 3.960 -0.002 0.000 0.242 206 G C -1.018 173.864 174.900 -0.030 0.000 1.247 206 G CA -0.758 44.318 45.100 -0.041 0.000 0.840 206 G HN 0.004 nan 8.290 nan 0.000 0.578 207 P HA -0.160 nan 4.420 nan 0.000 0.216 207 P C 2.010 179.316 177.300 0.011 0.000 1.153 207 P CA 1.018 64.123 63.100 0.009 0.000 0.858 207 P CB 0.236 31.953 31.700 0.029 0.000 0.789 208 L N -0.796 120.427 121.223 -0.001 0.000 2.005 208 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 208 L C 3.214 180.057 176.870 -0.046 0.000 1.072 208 L CA 1.576 56.414 54.840 -0.003 0.000 0.744 208 L CB -0.689 41.373 42.059 0.005 0.000 0.895 208 L HN -0.101 nan 8.230 nan 0.000 0.433 209 R N -0.272 120.185 120.500 -0.071 0.000 2.066 209 R HA -0.180 4.159 4.340 -0.002 0.000 0.232 209 R C 2.633 178.908 176.300 -0.041 0.000 1.131 209 R CA 1.671 57.731 56.100 -0.067 0.000 0.955 209 R CB -0.259 29.992 30.300 -0.080 0.000 0.851 209 R HN 0.301 nan 8.270 nan 0.000 0.432 210 S N 0.558 116.240 115.700 -0.030 0.000 2.383 210 S HA -0.178 4.291 4.470 -0.002 0.000 0.229 210 S C 1.975 176.573 174.600 -0.004 0.000 1.030 210 S CA 1.392 59.583 58.200 -0.015 0.000 1.002 210 S CB -0.341 62.853 63.200 -0.010 0.000 0.829 210 S HN 0.404 nan 8.310 nan 0.000 0.467 211 L N 0.595 121.819 121.223 0.002 0.000 2.046 211 L HA 0.143 4.482 4.340 -0.002 0.000 0.208 211 L C 2.447 179.324 176.870 0.011 0.000 1.077 211 L CA 2.116 56.969 54.840 0.021 0.000 0.747 211 L CB -0.706 41.381 42.059 0.047 0.000 0.896 211 L HN 0.342 nan 8.230 nan 0.000 0.432 212 M N -0.792 118.796 119.600 -0.021 0.000 2.213 212 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 212 M C 2.060 178.353 176.300 -0.011 0.000 1.062 212 M CA 2.092 57.373 55.300 -0.031 0.000 1.105 212 M CB -0.582 31.975 32.600 -0.072 0.000 1.385 212 M HN 0.302 nan 8.290 nan 0.000 0.417 213 T N -0.142 114.405 114.554 -0.011 0.000 2.777 213 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 213 T C 1.545 176.248 174.700 0.005 0.000 1.040 213 T CA 1.713 63.809 62.100 -0.005 0.000 1.141 213 T CB -0.530 68.333 68.868 -0.009 0.000 0.868 213 T HN 0.533 nan 8.240 nan 0.000 0.444 214 N N 0.852 119.558 118.700 0.010 0.000 2.120 214 N HA -0.004 4.735 4.740 -0.002 0.000 0.188 214 N C 1.772 177.296 175.510 0.024 0.000 1.024 214 N CA 0.819 53.879 53.050 0.017 0.000 0.852 214 N CB -0.283 38.216 38.487 0.021 0.000 1.003 214 N HN 0.267 nan 8.380 nan 0.000 0.424 215 L N 0.884 122.125 121.223 0.031 0.000 2.141 215 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 215 L C 2.385 179.274 176.870 0.033 0.000 1.094 215 L CA 0.724 55.589 54.840 0.041 0.000 0.763 215 L CB -0.274 41.818 42.059 0.055 0.000 0.908 215 L HN 0.205 nan 8.230 nan 0.000 0.437 216 Q N 0.082 119.895 119.800 0.021 0.000 2.291 216 Q HA -0.168 4.171 4.340 -0.002 0.000 0.206 216 Q C 1.883 177.893 176.000 0.017 0.000 0.976 216 Q CA 1.038 56.851 55.803 0.017 0.000 0.875 216 Q CB -0.406 28.337 28.738 0.009 0.000 0.927 216 Q HN 0.511 nan 8.270 nan 0.000 0.450 217 N N 0.423 119.134 118.700 0.017 0.000 2.094 217 N HA -0.149 4.590 4.740 -0.002 0.000 0.191 217 N C 1.704 177.225 175.510 0.018 0.000 1.023 217 N CA 0.948 54.007 53.050 0.015 0.000 0.857 217 N CB -0.397 38.099 38.487 0.015 0.000 1.013 217 N HN 0.297 nan 8.380 nan 0.000 0.426 218 L N -0.071 121.167 121.223 0.024 0.000 2.362 218 L HA -0.051 4.288 4.340 -0.002 0.000 0.219 218 L C 1.603 178.487 176.870 0.024 0.000 1.134 218 L CA 0.601 55.457 54.840 0.026 0.000 0.807 218 L CB -0.421 41.660 42.059 0.038 0.000 0.927 218 L HN 0.137 nan 8.230 nan 0.000 0.447 219 N N 0.172 118.886 118.700 0.023 0.000 2.494 219 N HA -0.106 4.633 4.740 -0.002 0.000 0.182 219 N C 1.593 177.112 175.510 0.015 0.000 1.076 219 N CA 0.712 53.774 53.050 0.020 0.000 0.908 219 N CB 0.234 38.732 38.487 0.018 0.000 0.967 219 N HN 0.051 nan 8.380 nan 0.000 0.449 220 K N -0.133 120.275 120.400 0.013 0.000 2.426 220 K HA 0.186 4.506 4.320 -0.002 0.000 0.193 220 K C -0.104 176.501 176.600 0.010 0.000 1.028 220 K CA 0.213 56.505 56.287 0.010 0.000 1.047 220 K CB 0.634 33.139 32.500 0.008 0.000 0.821 220 K HN 0.287 nan 8.250 nan 0.000 0.513 221 I N 2.387 122.964 120.570 0.011 0.000 2.388 221 I HA 0.140 4.309 4.170 -0.002 0.000 0.281 221 I C -1.809 174.314 176.117 0.010 0.000 1.046 221 I CA -2.032 59.273 61.300 0.010 0.000 1.187 221 I CB 1.503 39.509 38.000 0.010 0.000 1.351 221 I HN -0.240 nan 8.210 nan 0.000 0.472 222 P HA -0.208 nan 4.420 nan 0.000 0.217 222 P C 0.970 178.275 177.300 0.009 0.000 1.148 222 P CA 1.405 64.511 63.100 0.009 0.000 0.834 222 P CB 0.254 31.958 31.700 0.007 0.000 0.783 223 E N -0.647 119.557 120.200 0.007 0.000 2.268 223 E HA -0.029 4.320 4.350 -0.002 0.000 0.195 223 E C 1.706 178.309 176.600 0.005 0.000 0.995 223 E CA 1.021 57.425 56.400 0.005 0.000 0.836 223 E CB -0.629 29.073 29.700 0.003 0.000 0.763 223 E HN 0.188 nan 8.360 nan 0.000 0.491 224 A N 0.951 123.776 122.820 0.009 0.000 2.327 224 A HA 0.032 4.351 4.320 -0.002 0.000 0.228 224 A C 1.590 179.185 177.584 0.018 0.000 1.275 224 A CA -0.081 51.962 52.037 0.010 0.000 0.875 224 A CB -0.210 18.799 19.000 0.014 0.000 0.925 224 A HN -0.079 nan 8.150 nan 0.000 0.493 225 K N 0.293 120.703 120.400 0.017 0.000 2.049 225 K HA -0.243 4.076 4.320 -0.002 0.000 0.219 225 K C 1.815 178.433 176.600 0.030 0.000 1.056 225 K CA 2.054 58.354 56.287 0.022 0.000 0.946 225 K CB -0.188 32.322 32.500 0.017 0.000 0.723 225 K HN 0.562 nan 8.250 nan 0.000 0.453 226 Q N 0.143 119.957 119.800 0.022 0.000 2.061 226 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 226 Q C 2.184 178.211 176.000 0.045 0.000 0.984 226 Q CA 1.132 56.952 55.803 0.027 0.000 0.846 226 Q CB -0.428 28.313 28.738 0.005 0.000 0.902 226 Q HN 0.243 nan 8.270 nan 0.000 0.421 227 L N 1.315 122.554 121.223 0.026 0.000 2.141 227 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 227 L C 1.826 178.770 176.870 0.123 0.000 1.094 227 L CA 1.636 56.499 54.840 0.039 0.000 0.763 227 L CB -0.696 41.364 42.059 0.002 0.000 0.908 227 L HN 0.161 nan 8.230 nan 0.000 0.437 228 N N -0.542 118.209 118.700 0.085 0.000 2.142 228 N HA -0.171 4.568 4.740 -0.002 0.000 0.186 228 N C 1.461 177.025 175.510 0.090 0.000 1.023 228 N CA 1.348 54.447 53.050 0.082 0.000 0.852 228 N CB -0.061 38.456 38.487 0.051 0.000 0.998 228 N HN 0.314 nan 8.380 nan 0.000 0.424 229 D N -0.889 119.564 120.400 0.088 0.000 2.144 229 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 229 D C 1.552 177.911 176.300 0.099 0.000 0.984 229 D CA 0.710 54.755 54.000 0.076 0.000 0.834 229 D CB -0.416 40.424 40.800 0.067 0.000 0.955 229 D HN 0.396 nan 8.370 nan 0.000 0.465 230 Y N 1.667 121.971 120.300 0.006 0.000 2.114 230 Y HA -0.246 4.303 4.550 -0.002 0.000 0.284 230 Y C 2.224 178.129 175.900 0.008 0.000 1.143 230 Y CA 1.323 59.425 58.100 0.003 0.000 1.135 230 Y CB -0.399 38.062 38.460 0.002 0.000 0.980 230 Y HN -0.208 nan 8.280 nan 0.000 0.499 231 V N -0.259 119.727 119.914 0.120 0.000 2.261 231 V HA -0.343 3.776 4.120 -0.002 0.000 0.246 231 V C 2.299 178.381 176.094 -0.020 0.000 1.047 231 V CA 2.494 64.812 62.300 0.031 0.000 1.015 231 V CB -1.278 30.613 31.823 0.114 0.000 0.642 231 V HN 0.501 nan 8.190 nan 0.000 0.446 232 T N -0.366 114.194 114.554 0.011 0.000 2.699 232 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 232 T C 1.932 176.618 174.700 -0.024 0.000 1.036 232 T CA 2.236 64.340 62.100 0.006 0.000 1.147 232 T CB -0.460 68.417 68.868 0.015 0.000 0.862 232 T HN 0.566 nan 8.240 nan 0.000 0.446 233 T N 2.222 116.738 114.554 -0.063 0.000 2.708 233 T HA 0.012 4.361 4.350 -0.002 0.000 0.266 233 T C 1.991 176.620 174.700 -0.118 0.000 1.037 233 T CA 0.968 63.013 62.100 -0.092 0.000 1.146 233 T CB -0.490 68.305 68.868 -0.121 0.000 0.865 233 T HN 0.264 nan 8.240 nan 0.000 0.435 234 L N 1.162 122.274 121.223 -0.186 0.000 2.046 234 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 234 L C 2.839 179.692 176.870 -0.029 0.000 1.077 234 L CA 1.626 56.362 54.840 -0.173 0.000 0.747 234 L CB -1.057 40.858 42.059 -0.240 0.000 0.896 234 L HN 0.435 nan 8.230 nan 0.000 0.432 235 T N -4.635 109.956 114.554 0.061 0.000 3.160 235 T HA 0.006 4.355 4.350 -0.002 0.000 0.257 235 T C 1.142 175.920 174.700 0.130 0.000 1.147 235 T CA 0.498 62.714 62.100 0.194 0.000 1.064 235 T CB -0.269 68.684 68.868 0.142 0.000 0.949 235 T HN 0.169 nan 8.240 nan 0.000 0.526 236 N N 0.352 119.085 118.700 0.054 0.000 2.205 236 N HA 0.377 5.116 4.740 -0.002 0.000 0.201 236 N C -0.147 175.372 175.510 0.015 0.000 1.128 236 N CA -0.259 52.811 53.050 0.034 0.000 0.867 236 N CB 0.174 38.664 38.487 0.007 0.000 0.996 236 N HN 0.501 nan 8.380 nan 0.000 0.503 237 I N 1.012 121.583 120.570 0.001 0.000 2.588 237 I HA 0.006 4.175 4.170 -0.002 0.000 0.283 237 I C 0.932 177.036 176.117 -0.021 0.000 1.119 237 I CA -0.290 60.982 61.300 -0.045 0.000 1.419 237 I CB 0.690 38.620 38.000 -0.115 0.000 1.394 237 I HN 0.039 nan 8.210 nan 0.000 0.562 238 Q N 4.551 124.326 119.800 -0.042 0.000 2.296 238 Q HA 0.180 4.519 4.340 -0.002 0.000 0.262 238 Q C -0.211 175.740 176.000 -0.082 0.000 0.981 238 Q CA -0.183 55.597 55.803 -0.038 0.000 0.905 238 Q CB 1.274 29.982 28.738 -0.049 0.000 1.186 238 Q HN 0.643 nan 8.270 nan 0.000 0.399 239 V N 3.323 123.196 119.914 -0.070 0.000 2.854 239 V HA 0.201 4.320 4.120 -0.002 0.000 0.236 239 V C 0.962 176.951 176.094 -0.175 0.000 1.157 239 V CA 1.250 63.437 62.300 -0.188 0.000 1.187 239 V CB 0.266 31.829 31.823 -0.432 0.000 0.949 239 V HN 0.922 nan 8.190 nan 0.000 0.488 240 G N 0.218 108.950 108.800 -0.113 0.000 2.606 240 G HA2 0.202 4.161 3.960 -0.002 0.000 0.213 240 G HA3 0.202 4.161 3.960 -0.002 0.000 0.213 240 G C 0.737 175.291 174.900 -0.577 0.000 2.020 240 G CA 1.072 45.750 45.100 -0.702 0.000 0.814 240 G HN 0.620 nan 8.290 nan 0.000 0.685 241 V N -2.511 117.024 119.914 -0.632 0.000 3.078 241 V HA 0.781 4.900 4.120 -0.002 0.000 0.344 241 V C 0.195 176.172 176.094 -0.195 0.000 1.409 241 V CA 0.023 62.122 62.300 -0.336 0.000 1.146 241 V CB -0.362 31.275 31.823 -0.310 0.000 1.126 241 V HN 0.825 nan 8.190 nan 0.000 0.513 242 A N 0.240 122.985 122.820 -0.125 0.000 2.569 242 A HA 0.841 5.160 4.320 -0.002 0.000 0.290 242 A C -0.337 177.300 177.584 0.089 0.000 1.136 242 A CA -1.158 50.868 52.037 -0.019 0.000 0.710 242 A CB 1.415 20.385 19.000 -0.049 0.000 1.303 242 A HN 0.362 nan 8.150 nan 0.000 0.413 243 R N -0.092 120.461 120.500 0.088 0.000 2.590 243 R HA 0.192 4.531 4.340 -0.002 0.000 0.274 243 R C 0.689 177.138 176.300 0.248 0.000 1.061 243 R CA -0.207 55.965 56.100 0.120 0.000 1.081 243 R CB 0.126 30.470 30.300 0.075 0.000 0.984 243 R HN 0.715 nan 8.270 nan 0.000 0.448 244 F N 2.388 122.368 119.950 0.050 0.000 2.147 244 F HA -0.295 4.232 4.527 -0.002 0.000 0.301 244 F C 2.192 178.100 175.800 0.180 0.000 1.084 244 F CA 2.235 60.253 58.000 0.030 0.000 1.268 244 F CB -0.389 38.553 39.000 -0.098 0.000 1.009 244 F HN 0.619 nan 8.300 nan 0.000 0.486 245 S N -0.732 114.974 115.700 0.010 0.000 2.442 245 S HA -0.197 4.272 4.470 -0.002 0.000 0.236 245 S C 1.597 176.178 174.600 -0.031 0.000 1.007 245 S CA 0.974 59.120 58.200 -0.091 0.000 0.965 245 S CB -0.545 62.651 63.200 -0.007 0.000 0.773 245 S HN 0.525 nan 8.310 nan 0.000 0.504 246 Q N -0.551 119.290 119.800 0.069 0.000 2.444 246 Q HA 0.121 4.460 4.340 -0.002 0.000 0.206 246 Q C 0.379 176.395 176.000 0.026 0.000 0.948 246 Q CA 0.287 56.109 55.803 0.033 0.000 0.946 246 Q CB -0.444 28.296 28.738 0.003 0.000 1.027 246 Q HN 0.827 nan 8.270 nan 0.000 0.513 247 W N 0.345 121.596 121.300 -0.081 0.000 3.180 247 W HA 0.198 4.857 4.660 -0.002 0.000 0.254 247 W C 1.683 178.211 176.519 0.015 0.000 1.318 247 W CA 0.391 57.772 57.345 0.060 0.000 1.608 247 W CB 0.141 29.591 29.460 -0.017 0.000 1.124 247 W HN 0.107 nan 8.180 nan 0.000 0.694 248 G N -0.927 107.904 108.800 0.051 0.000 3.189 248 G HA2 0.127 4.086 3.960 -0.002 0.000 0.225 248 G HA3 0.127 4.086 3.960 -0.002 0.000 0.225 248 G C 0.153 175.021 174.900 -0.054 0.000 1.159 248 G CA 0.298 45.375 45.100 -0.038 0.000 0.763 248 G HN 0.022 nan 8.290 nan 0.000 0.549 249 T N -0.536 114.010 114.554 -0.013 0.000 2.906 249 T HA 0.473 4.822 4.350 -0.002 0.000 0.295 249 T C -0.032 174.678 174.700 0.017 0.000 1.075 249 T CA -0.467 61.617 62.100 -0.026 0.000 1.005 249 T CB 1.092 69.953 68.868 -0.010 0.000 1.136 249 T HN 0.316 nan 8.240 nan 0.000 0.498 250 C N 0.580 119.876 119.300 -0.007 0.000 2.345 250 C HA 0.922 5.381 4.460 -0.002 0.000 0.370 250 C C 1.903 176.925 174.990 0.052 0.000 1.209 250 C CA 0.288 59.337 59.018 0.052 0.000 2.133 250 C CB -0.099 27.633 27.740 -0.014 0.000 2.293 250 C HN 1.503 nan 8.230 nan 0.000 0.544 251 G N 0.152 108.992 108.800 0.067 0.000 2.180 251 G HA2 0.140 4.099 3.960 -0.002 0.000 0.263 251 G HA3 0.140 4.099 3.960 -0.002 0.000 0.263 251 G C 0.455 175.363 174.900 0.014 0.000 0.989 251 G CA 0.776 45.896 45.100 0.032 0.000 0.692 251 G HN 1.703 nan 8.290 nan 0.000 0.526 252 G N -0.685 108.122 108.800 0.011 0.000 3.135 252 G HA2 0.644 4.603 3.960 -0.002 0.000 0.159 252 G HA3 0.644 4.603 3.960 -0.002 0.000 0.159 252 G C 0.861 175.735 174.900 -0.044 0.000 1.244 252 G CA 0.640 45.730 45.100 -0.016 0.000 0.965 252 G HN 0.589 nan 8.290 nan 0.000 0.599 253 E N -0.648 119.513 120.200 -0.065 0.000 2.110 253 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 253 E C 2.241 178.754 176.600 -0.144 0.000 0.988 253 E CA 1.522 57.873 56.400 -0.081 0.000 0.804 253 E CB -0.360 29.291 29.700 -0.081 0.000 0.745 253 E HN 0.111 nan 8.360 nan 0.000 0.458 254 V N 1.705 121.449 119.914 -0.284 0.000 2.270 254 V HA -0.279 3.840 4.120 -0.002 0.000 0.245 254 V C 2.562 178.350 176.094 -0.509 0.000 1.043 254 V CA 2.250 64.211 62.300 -0.565 0.000 1.014 254 V CB -0.719 30.493 31.823 -1.019 0.000 0.645 254 V HN 0.364 nan 8.190 nan 0.000 0.447 255 E N 0.298 120.276 120.200 -0.369 0.000 2.070 255 E HA -0.279 4.070 4.350 -0.002 0.000 0.197 255 E C 2.397 178.906 176.600 -0.152 0.000 1.004 255 E CA 1.768 58.021 56.400 -0.246 0.000 0.805 255 E CB -0.161 29.563 29.700 0.040 0.000 0.744 255 E HN 0.463 nan 8.360 nan 0.000 0.451 256 R N -0.770 119.681 120.500 -0.082 0.000 2.081 256 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 256 R C 2.095 178.381 176.300 -0.023 0.000 1.131 256 R CA 1.674 57.751 56.100 -0.039 0.000 0.960 256 R CB -0.545 29.749 30.300 -0.010 0.000 0.856 256 R HN 0.401 nan 8.270 nan 0.000 0.436 257 W N 0.704 121.879 121.300 -0.208 0.000 2.354 257 W HA -0.197 4.462 4.660 -0.002 0.000 0.315 257 W C 1.882 178.285 176.519 -0.194 0.000 1.206 257 W CA 1.225 58.460 57.345 -0.183 0.000 1.290 257 W CB -0.454 28.886 29.460 -0.200 0.000 1.152 257 W HN -0.233 nan 8.180 nan 0.000 0.489 258 V N 1.274 121.100 119.914 -0.147 0.000 2.332 258 V HA -0.353 3.766 4.120 -0.002 0.000 0.248 258 V C 2.105 178.022 176.094 -0.294 0.000 1.055 258 V CA 2.394 64.509 62.300 -0.308 0.000 1.038 258 V CB -1.021 30.566 31.823 -0.394 0.000 0.651 258 V HN 0.132 nan 8.190 nan 0.000 0.450 259 D N 0.707 120.980 120.400 -0.211 0.000 2.116 259 D HA -0.174 4.465 4.640 -0.002 0.000 0.193 259 D C 1.943 178.138 176.300 -0.176 0.000 0.998 259 D CA 1.830 55.742 54.000 -0.147 0.000 0.836 259 D CB -0.182 40.560 40.800 -0.096 0.000 0.951 259 D HN 0.624 nan 8.370 nan 0.000 0.449 260 K N -0.044 120.216 120.400 -0.232 0.000 2.399 260 K HA 0.456 4.775 4.320 -0.002 0.000 0.204 260 K C 0.121 176.515 176.600 -0.344 0.000 1.023 260 K CA -0.288 55.861 56.287 -0.229 0.000 1.127 260 K CB 0.282 32.683 32.500 -0.165 0.000 0.856 260 K HN -0.039 nan 8.250 nan 0.000 0.514 261 A N 1.240 123.736 122.820 -0.540 0.000 2.445 261 A HA 0.412 4.731 4.320 -0.002 0.000 0.242 261 A C 0.336 177.710 177.584 -0.350 0.000 1.075 261 A CA -0.082 51.536 52.037 -0.698 0.000 0.777 261 A CB 0.079 18.406 19.000 -1.123 0.000 1.013 261 A HN 0.536 nan 8.150 nan 0.000 0.493 262 S N 1.258 116.815 115.700 -0.238 0.000 2.632 262 S HA 0.284 4.753 4.470 -0.002 0.000 0.271 262 S C 1.082 175.642 174.600 -0.068 0.000 1.260 262 S CA 0.219 58.358 58.200 -0.100 0.000 1.010 262 S CB 0.842 64.031 63.200 -0.019 0.000 0.965 262 S HN 0.657 nan 8.310 nan 0.000 0.534 263 T N 1.251 115.794 114.554 -0.019 0.000 2.699 263 T HA -0.210 4.139 4.350 -0.002 0.000 0.268 263 T C 1.550 176.276 174.700 0.042 0.000 1.036 263 T CA 2.428 64.531 62.100 0.006 0.000 1.147 263 T CB -0.894 67.987 68.868 0.021 0.000 0.862 263 T HN 0.932 nan 8.240 nan 0.000 0.446 264 H N 1.298 120.359 119.070 -0.015 0.000 2.319 264 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 264 H C 2.145 177.493 175.328 0.032 0.000 1.092 264 H CA 2.047 58.099 56.048 0.008 0.000 1.302 264 H CB -0.147 29.620 29.762 0.008 0.000 1.373 264 H HN 0.484 nan 8.280 nan 0.000 0.497 265 E N 0.194 120.352 120.200 -0.069 0.000 2.072 265 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 265 E C 2.454 179.088 176.600 0.056 0.000 0.985 265 E CA 0.949 57.331 56.400 -0.030 0.000 0.801 265 E CB -0.036 29.682 29.700 0.031 0.000 0.750 265 E HN 0.446 nan 8.360 nan 0.000 0.452 266 L N 0.856 122.067 121.223 -0.020 0.000 2.083 266 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 266 L C 2.393 179.294 176.870 0.051 0.000 1.083 266 L CA 1.314 56.185 54.840 0.052 0.000 0.752 266 L CB -0.535 41.517 42.059 -0.011 0.000 0.899 266 L HN 0.248 nan 8.230 nan 0.000 0.433 267 T N -0.964 113.583 114.554 -0.012 0.000 2.821 267 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 267 T C 1.837 176.492 174.700 -0.074 0.000 1.046 267 T CA 1.086 63.163 62.100 -0.038 0.000 1.139 267 T CB -0.085 68.767 68.868 -0.027 0.000 0.871 267 T HN 0.418 nan 8.240 nan 0.000 0.454 268 Q N 0.715 120.456 119.800 -0.097 0.000 2.119 268 Q HA 0.051 4.390 4.340 -0.002 0.000 0.201 268 Q C 2.756 178.702 176.000 -0.090 0.000 0.972 268 Q CA 1.265 57.005 55.803 -0.105 0.000 0.847 268 Q CB -0.317 28.338 28.738 -0.137 0.000 0.903 268 Q HN 0.557 nan 8.270 nan 0.000 0.433 269 A N 0.848 123.659 122.820 -0.016 0.000 1.898 269 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 269 A C 2.391 179.854 177.584 -0.201 0.000 1.181 269 A CA 1.186 53.182 52.037 -0.068 0.000 0.620 269 A CB -0.641 18.463 19.000 0.174 0.000 0.819 269 A HN 0.189 nan 8.150 nan 0.000 0.442 270 V N 0.337 120.158 119.914 -0.155 0.000 2.407 270 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 270 V C 2.415 178.209 176.094 -0.500 0.000 1.055 270 V CA 2.337 64.470 62.300 -0.278 0.000 1.049 270 V CB -0.698 30.996 31.823 -0.216 0.000 0.662 270 V HN 0.554 nan 8.190 nan 0.000 0.455 271 K N 0.079 120.265 120.400 -0.357 0.000 2.057 271 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 271 K C 2.235 178.702 176.600 -0.222 0.000 1.049 271 K CA 1.344 57.459 56.287 -0.287 0.000 0.931 271 K CB -0.237 32.179 32.500 -0.141 0.000 0.714 271 K HN 0.428 nan 8.250 nan 0.000 0.440 272 K N 0.785 121.040 120.400 -0.241 0.000 2.097 272 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 272 K C 2.108 178.510 176.600 -0.330 0.000 1.049 272 K CA 1.175 57.302 56.287 -0.267 0.000 0.933 272 K CB -0.139 32.184 32.500 -0.295 0.000 0.717 272 K HN 0.132 nan 8.250 nan 0.000 0.442 273 I N 0.191 120.558 120.570 -0.338 0.000 2.252 273 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 273 I C 2.168 178.228 176.117 -0.094 0.000 1.102 273 I CA 1.323 62.456 61.300 -0.279 0.000 1.385 273 I CB -0.386 37.517 38.000 -0.162 0.000 1.064 273 I HN 0.294 nan 8.210 nan 0.000 0.414 274 H N 0.020 119.010 119.070 -0.134 0.000 2.290 274 H HA -0.188 4.367 4.556 -0.002 0.000 0.298 274 H C 2.396 177.655 175.328 -0.115 0.000 1.087 274 H CA 1.864 57.856 56.048 -0.093 0.000 1.291 274 H CB -0.114 29.607 29.762 -0.069 0.000 1.369 274 H HN 0.298 nan 8.280 nan 0.000 0.492 275 V N -0.582 119.333 119.914 0.001 0.000 2.358 275 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 275 V C 2.213 178.230 176.094 -0.128 0.000 1.047 275 V CA 1.645 63.904 62.300 -0.068 0.000 1.035 275 V CB -0.743 31.026 31.823 -0.090 0.000 0.658 275 V HN 0.334 nan 8.190 nan 0.000 0.452 276 I N 1.090 121.523 120.570 -0.227 0.000 2.286 276 I HA -0.144 4.025 4.170 -0.002 0.000 0.248 276 I C 2.931 178.931 176.117 -0.195 0.000 1.115 276 I CA 1.466 62.581 61.300 -0.309 0.000 1.392 276 I CB -0.598 37.012 38.000 -0.650 0.000 1.065 276 I HN 0.401 nan 8.210 nan 0.000 0.418 277 A N 1.041 123.784 122.820 -0.128 0.000 1.877 277 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 277 A C 2.320 179.893 177.584 -0.018 0.000 1.186 277 A CA 1.590 53.610 52.037 -0.028 0.000 0.620 277 A CB -0.424 18.587 19.000 0.018 0.000 0.822 277 A HN 0.303 nan 8.150 nan 0.000 0.443 278 K N -0.658 119.723 120.400 -0.031 0.000 2.026 278 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 278 K C 2.107 178.700 176.600 -0.011 0.000 1.048 278 K CA 1.620 57.893 56.287 -0.024 0.000 0.929 278 K CB -0.164 32.316 32.500 -0.035 0.000 0.713 278 K HN 0.542 nan 8.250 nan 0.000 0.439 279 E N 1.660 121.846 120.200 -0.023 0.000 2.118 279 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 279 E C 1.714 178.351 176.600 0.061 0.000 0.992 279 E CA 1.052 57.456 56.400 0.008 0.000 0.804 279 E CB -0.276 29.401 29.700 -0.038 0.000 0.741 279 E HN 0.215 nan 8.360 nan 0.000 0.458 280 L N 0.246 121.493 121.223 0.039 0.000 2.549 280 L HA -0.113 4.226 4.340 -0.002 0.000 0.230 280 L C 1.949 178.869 176.870 0.083 0.000 1.162 280 L CA 0.900 55.791 54.840 0.086 0.000 0.834 280 L CB -0.227 41.873 42.059 0.068 0.000 0.947 280 L HN 0.124 nan 8.230 nan 0.000 0.452 281 K N -0.478 119.953 120.400 0.053 0.000 2.365 281 K HA -0.054 4.265 4.320 -0.002 0.000 0.199 281 K C 1.550 178.169 176.600 0.031 0.000 1.045 281 K CA 0.347 56.655 56.287 0.035 0.000 0.962 281 K CB -0.010 32.500 32.500 0.016 0.000 0.759 281 K HN 0.313 nan 8.250 nan 0.000 0.469 282 N N 0.615 119.344 118.700 0.049 0.000 2.309 282 N HA -0.099 4.640 4.740 -0.002 0.000 0.182 282 N C 1.639 177.132 175.510 -0.027 0.000 1.018 282 N CA 0.838 53.893 53.050 0.008 0.000 0.876 282 N CB 0.116 38.615 38.487 0.019 0.000 0.972 282 N HN -0.025 nan 8.380 nan 0.000 0.434 283 V N 0.746 120.678 119.914 0.031 0.000 2.453 283 V HA -0.130 3.989 4.120 -0.002 0.000 0.247 283 V C 2.187 178.285 176.094 0.007 0.000 1.048 283 V CA 1.446 63.757 62.300 0.017 0.000 1.049 283 V CB -0.837 31.047 31.823 0.101 0.000 0.672 283 V HN 0.270 nan 8.190 nan 0.000 0.457 284 T N 0.855 115.420 114.554 0.019 0.000 2.684 284 T HA -0.226 4.123 4.350 -0.002 0.000 0.267 284 T C 2.103 176.801 174.700 -0.003 0.000 1.036 284 T CA 1.848 63.955 62.100 0.011 0.000 1.148 284 T CB -0.464 68.413 68.868 0.014 0.000 0.863 284 T HN 0.572 nan 8.240 nan 0.000 0.436 285 A N 1.631 124.445 122.820 -0.011 0.000 1.908 285 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 285 A C 2.327 179.894 177.584 -0.030 0.000 1.181 285 A CA 1.377 53.401 52.037 -0.020 0.000 0.627 285 A CB -0.385 18.600 19.000 -0.025 0.000 0.818 285 A HN 0.350 nan 8.150 nan 0.000 0.445 286 E N 0.034 120.208 120.200 -0.043 0.000 2.072 286 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 286 E C 2.052 178.635 176.600 -0.030 0.000 0.985 286 E CA 0.874 57.245 56.400 -0.050 0.000 0.801 286 E CB -0.457 29.197 29.700 -0.077 0.000 0.750 286 E HN 0.681 nan 8.360 nan 0.000 0.452 287 L N 1.116 122.328 121.223 -0.019 0.000 2.131 287 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 287 L C 2.323 179.188 176.870 -0.009 0.000 1.092 287 L CA 1.038 55.873 54.840 -0.009 0.000 0.759 287 L CB -0.294 41.765 42.059 -0.000 0.000 0.903 287 L HN 0.086 nan 8.230 nan 0.000 0.435 288 E N 0.007 120.201 120.200 -0.010 0.000 2.152 288 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 288 E C 2.071 178.665 176.600 -0.011 0.000 0.983 288 E CA 0.814 57.209 56.400 -0.009 0.000 0.818 288 E CB 0.089 29.785 29.700 -0.008 0.000 0.758 288 E HN 0.311 nan 8.360 nan 0.000 0.467 289 K N 0.947 121.338 120.400 -0.015 0.000 2.057 289 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 289 K C 1.963 178.555 176.600 -0.013 0.000 1.050 289 K CA 0.725 57.002 56.287 -0.016 0.000 0.935 289 K CB -0.104 32.383 32.500 -0.021 0.000 0.715 289 K HN 0.083 nan 8.250 nan 0.000 0.439 290 I N 0.436 120.998 120.570 -0.013 0.000 2.394 290 I HA -0.222 3.947 4.170 -0.002 0.000 0.251 290 I C 2.219 178.332 176.117 -0.007 0.000 1.136 290 I CA 1.028 62.322 61.300 -0.010 0.000 1.425 290 I CB -0.186 37.808 38.000 -0.009 0.000 1.079 290 I HN 0.291 nan 8.210 nan 0.000 0.425 291 E N 1.224 121.420 120.200 -0.006 0.000 2.204 291 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 291 E C 1.574 178.171 176.600 -0.005 0.000 0.990 291 E CA 1.029 57.426 56.400 -0.005 0.000 0.821 291 E CB 0.210 29.907 29.700 -0.004 0.000 0.750 291 E HN 0.539 nan 8.360 nan 0.000 0.477 292 A N 0.243 123.060 122.820 -0.006 0.000 3.637 292 A HA 0.517 4.836 4.320 -0.002 0.000 0.192 292 A C 0.968 178.548 177.584 -0.007 0.000 1.783 292 A CA 0.140 52.174 52.037 -0.006 0.000 1.891 292 A CB -0.826 18.170 19.000 -0.007 0.000 1.430 292 A HN 0.231 nan 8.150 nan 0.000 0.460 293 G N -0.097 108.698 108.800 -0.008 0.000 2.307 293 G HA2 0.457 4.416 3.960 -0.002 0.000 0.271 293 G HA3 0.457 4.416 3.960 -0.002 0.000 0.271 293 G C 0.320 175.214 174.900 -0.009 0.000 1.191 293 G CA 0.400 45.495 45.100 -0.008 0.000 1.024 293 G HN 1.254 nan 8.290 nan 0.000 0.441 294 A N 4.757 127.573 122.820 -0.007 0.000 3.105 294 A HA 0.463 4.782 4.320 -0.002 0.000 0.272 294 A C -1.833 175.746 177.584 -0.008 0.000 1.466 294 A CA -0.908 51.124 52.037 -0.008 0.000 1.101 294 A CB -0.111 18.885 19.000 -0.006 0.000 1.065 294 A HN 0.499 nan 8.150 nan 0.000 0.643 295 P HA 0.266 nan 4.420 nan 0.000 0.287 295 P C -0.181 177.112 177.300 -0.012 0.000 1.307 295 P CA -0.370 62.724 63.100 -0.010 0.000 0.777 295 P CB 0.659 32.352 31.700 -0.010 0.000 0.883 296 M N 7.228 126.822 119.600 -0.010 0.000 2.513 296 M HA 0.117 4.596 4.480 -0.002 0.000 0.341 296 M C -1.969 174.322 176.300 -0.015 0.000 1.689 296 M CA -2.136 53.157 55.300 -0.012 0.000 1.202 296 M CB -0.538 32.058 32.600 -0.007 0.000 1.996 296 M HN 0.193 nan 8.290 nan 0.000 0.458 297 P HA -0.070 nan 4.420 nan 0.000 0.265 297 P C -0.714 176.573 177.300 -0.021 0.000 1.187 297 P CA 0.161 63.245 63.100 -0.026 0.000 0.766 297 P CB 0.642 32.317 31.700 -0.042 0.000 0.820 298 Q N 0.361 120.151 119.800 -0.017 0.000 2.179 298 Q HA 0.233 4.572 4.340 -0.002 0.000 0.213 298 Q C -0.559 175.435 176.000 -0.010 0.000 0.833 298 Q CA 0.332 56.130 55.803 -0.010 0.000 0.990 298 Q CB 0.359 29.094 28.738 -0.005 0.000 1.132 298 Q HN 0.447 nan 8.270 nan 0.000 0.493 299 T N 0.214 114.756 114.554 -0.020 0.000 3.032 299 T HA 0.530 4.879 4.350 -0.002 0.000 0.312 299 T C -1.212 173.462 174.700 -0.044 0.000 1.078 299 T CA -0.507 61.581 62.100 -0.020 0.000 1.028 299 T CB 1.197 70.056 68.868 -0.014 0.000 1.091 299 T HN -0.055 nan 8.240 nan 0.000 0.457 300 M N 2.514 122.088 119.600 -0.044 0.000 2.183 300 M HA 0.404 4.883 4.480 -0.002 0.000 0.277 300 M C -0.075 176.204 176.300 -0.035 0.000 0.995 300 M CA -0.592 54.651 55.300 -0.096 0.000 0.969 300 M CB 1.977 34.476 32.600 -0.168 0.000 1.659 300 M HN 0.562 nan 8.290 nan 0.000 0.462 301 S N 1.546 117.226 115.700 -0.033 0.000 2.576 301 S HA 0.420 4.889 4.470 -0.002 0.000 0.272 301 S C 0.727 175.394 174.600 0.111 0.000 1.352 301 S CA -0.021 58.195 58.200 0.026 0.000 1.021 301 S CB 0.694 63.906 63.200 0.019 0.000 0.887 301 S HN 0.818 nan 8.310 nan 0.000 0.542 302 G N 2.160 111.033 108.800 0.122 0.000 2.634 302 G HA2 0.398 4.357 3.960 -0.002 0.000 0.255 302 G HA3 0.398 4.357 3.960 -0.002 0.000 0.255 302 G C -2.594 172.415 174.900 0.181 0.000 1.205 302 G CA -1.088 44.111 45.100 0.164 0.000 0.884 302 G HN 0.455 nan 8.290 nan 0.000 0.549 303 P HA 0.125 nan 4.420 nan 0.000 0.272 303 P C 0.477 177.781 177.300 0.006 0.000 1.230 303 P CA 0.113 63.242 63.100 0.048 0.000 0.788 303 P CB 1.356 32.967 31.700 -0.148 0.000 0.949 304 T N -2.810 111.744 114.554 0.001 0.000 2.958 304 T HA 0.051 4.400 4.350 -0.002 0.000 0.256 304 T C 0.984 175.651 174.700 -0.054 0.000 0.983 304 T CA -0.175 61.910 62.100 -0.025 0.000 0.924 304 T CB -0.344 68.517 68.868 -0.012 0.000 1.136 304 T HN 0.123 nan 8.240 nan 0.000 0.506 305 L N 1.906 123.092 121.223 -0.061 0.000 3.936 305 L HA -0.237 4.102 4.340 -0.002 0.000 0.453 305 L C 1.599 178.422 176.870 -0.077 0.000 1.158 305 L CA 1.338 56.129 54.840 -0.082 0.000 0.831 305 L CB -2.622 39.371 42.059 -0.109 0.000 1.746 305 L HN 0.914 nan 8.230 nan 0.000 0.912 306 G N -1.460 107.300 108.800 -0.065 0.000 2.184 306 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.264 306 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.264 306 G C 0.955 175.802 174.900 -0.089 0.000 0.975 306 G CA 0.553 45.610 45.100 -0.071 0.000 0.642 306 G HN 0.474 nan 8.290 nan 0.000 0.536 307 L N 0.170 121.337 121.223 -0.094 0.000 2.416 307 L HA 0.506 4.845 4.340 -0.002 0.000 0.216 307 L C 1.949 178.741 176.870 -0.130 0.000 1.098 307 L CA 0.542 55.312 54.840 -0.117 0.000 0.840 307 L CB -0.202 41.789 42.059 -0.113 0.000 0.981 307 L HN 0.433 nan 8.230 nan 0.000 0.462 308 A N 0.290 123.047 122.820 -0.105 0.000 2.425 308 A HA 0.162 4.481 4.320 -0.002 0.000 0.249 308 A C 1.310 178.794 177.584 -0.168 0.000 1.084 308 A CA -0.192 51.781 52.037 -0.107 0.000 0.781 308 A CB 0.436 19.407 19.000 -0.048 0.000 1.019 308 A HN 0.243 nan 8.150 nan 0.000 0.490 309 R N 0.827 121.178 120.500 -0.249 0.000 2.090 309 R HA 0.066 4.405 4.340 -0.002 0.000 0.228 309 R C -0.579 175.321 176.300 -0.668 0.000 1.110 309 R CA 1.009 56.808 56.100 -0.501 0.000 0.973 309 R CB -0.031 29.874 30.300 -0.658 0.000 0.869 309 R HN 0.692 nan 8.270 nan 0.000 0.440 310 F N -0.409 119.517 119.950 -0.040 0.000 2.556 310 F HA 0.521 5.047 4.527 -0.002 0.000 0.327 310 F C 0.328 176.112 175.800 -0.027 0.000 1.059 310 F CA -1.343 56.639 58.000 -0.030 0.000 0.953 310 F CB 1.283 40.269 39.000 -0.023 0.000 1.227 310 F HN -0.059 nan 8.300 nan 0.000 0.478 311 A N 0.548 123.476 122.820 0.180 0.000 2.386 311 A HA 0.387 4.706 4.320 -0.002 0.000 0.248 311 A C 1.112 178.745 177.584 0.082 0.000 1.082 311 A CA -0.141 51.948 52.037 0.087 0.000 0.789 311 A CB 0.315 19.353 19.000 0.063 0.000 1.025 311 A HN 0.986 nan 8.150 nan 0.000 0.490 312 V N 0.284 120.227 119.914 0.049 0.000 2.913 312 V HA -0.148 3.971 4.120 -0.002 0.000 0.260 312 V C 1.959 178.066 176.094 0.022 0.000 1.098 312 V CA 2.182 64.504 62.300 0.037 0.000 1.121 312 V CB -1.465 30.374 31.823 0.026 0.000 0.714 312 V HN 1.067 nan 8.190 nan 0.000 0.487 313 S N 0.134 115.845 115.700 0.018 0.000 2.453 313 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 313 S C 1.986 176.587 174.600 0.003 0.000 1.005 313 S CA 1.354 59.557 58.200 0.005 0.000 0.949 313 S CB -0.176 63.026 63.200 0.003 0.000 0.774 313 S HN 0.689 nan 8.310 nan 0.000 0.510 314 S N 0.074 115.781 115.700 0.013 0.000 2.499 314 S HA 0.417 4.886 4.470 -0.002 0.000 0.225 314 S C 0.308 174.888 174.600 -0.033 0.000 1.050 314 S CA -0.283 57.909 58.200 -0.013 0.000 0.928 314 S CB 0.019 63.216 63.200 -0.006 0.000 0.803 314 S HN 0.397 nan 8.310 nan 0.000 0.506 315 I N 3.870 124.444 120.570 0.007 0.000 2.583 315 I HA 0.429 4.598 4.170 -0.002 0.000 0.276 315 I C -2.742 173.391 176.117 0.027 0.000 1.089 315 I CA -2.316 58.989 61.300 0.008 0.000 1.103 315 I CB 1.561 39.592 38.000 0.051 0.000 1.209 315 I HN 0.176 nan 8.210 nan 0.000 0.484 316 P HA 0.452 nan 4.420 nan 0.000 0.276 316 P C -0.562 176.749 177.300 0.018 0.000 1.252 316 P CA -0.339 62.770 63.100 0.015 0.000 0.802 316 P CB 1.820 33.523 31.700 0.006 0.000 1.035 317 I N 1.040 121.623 120.570 0.022 0.000 2.439 317 I HA 0.229 4.398 4.170 -0.002 0.000 0.283 317 I C 0.562 176.694 176.117 0.024 0.000 1.023 317 I CA -0.883 60.430 61.300 0.022 0.000 1.100 317 I CB 1.316 39.330 38.000 0.024 0.000 1.238 317 I HN 0.295 nan 8.210 nan 0.000 0.445 318 N N 6.023 124.735 118.700 0.020 0.000 2.411 318 N HA -0.067 4.672 4.740 -0.002 0.000 0.265 318 N C 1.071 176.597 175.510 0.027 0.000 1.266 318 N CA 0.443 53.507 53.050 0.023 0.000 0.889 318 N CB 1.093 39.593 38.487 0.021 0.000 1.069 318 N HN 0.762 nan 8.380 nan 0.000 0.476 319 Q N 3.179 123.002 119.800 0.038 0.000 2.245 319 Q HA -0.119 4.220 4.340 -0.002 0.000 0.201 319 Q C 0.786 176.805 176.000 0.031 0.000 0.955 319 Q CA 0.843 56.674 55.803 0.047 0.000 0.870 319 Q CB 0.041 28.830 28.738 0.085 0.000 0.945 319 Q HN 0.566 nan 8.270 nan 0.000 0.461 320 Q N 1.166 120.982 119.800 0.027 0.000 2.172 320 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 320 Q C 1.821 177.828 176.000 0.012 0.000 0.964 320 Q CA 1.971 57.786 55.803 0.020 0.000 0.855 320 Q CB -0.474 28.277 28.738 0.021 0.000 0.918 320 Q HN 0.647 nan 8.270 nan 0.000 0.444 321 T N -3.000 111.560 114.554 0.011 0.000 3.105 321 T HA 0.114 4.463 4.350 -0.002 0.000 0.253 321 T C 0.673 175.369 174.700 -0.007 0.000 1.047 321 T CA -0.384 61.717 62.100 0.003 0.000 0.944 321 T CB 0.278 69.149 68.868 0.005 0.000 1.016 321 T HN 0.167 nan 8.240 nan 0.000 0.544 322 Q N 1.454 121.251 119.800 -0.004 0.000 2.361 322 Q HA 0.287 4.626 4.340 -0.002 0.000 0.276 322 Q C -0.636 175.349 176.000 -0.024 0.000 1.022 322 Q CA -0.280 55.516 55.803 -0.012 0.000 0.898 322 Q CB 0.728 29.462 28.738 -0.006 0.000 1.246 322 Q HN 0.248 nan 8.270 nan 0.000 0.410 323 V N 4.461 124.356 119.914 -0.032 0.000 2.583 323 V HA 0.213 4.332 4.120 -0.002 0.000 0.287 323 V C -0.215 175.850 176.094 -0.047 0.000 1.051 323 V CA 0.118 62.393 62.300 -0.043 0.000 1.010 323 V CB 1.218 33.011 31.823 -0.051 0.000 0.988 323 V HN 0.746 nan 8.190 nan 0.000 0.478 324 K N 4.816 125.185 120.400 -0.051 0.000 2.443 324 K HA 0.580 4.899 4.320 -0.002 0.000 0.252 324 K C -0.998 175.567 176.600 -0.058 0.000 0.933 324 K CA -0.686 55.569 56.287 -0.054 0.000 0.792 324 K CB 2.175 34.647 32.500 -0.048 0.000 1.185 324 K HN 0.463 nan 8.250 nan 0.000 0.425 325 L N 1.438 122.624 121.223 -0.061 0.000 2.472 325 L HA 0.025 4.364 4.340 -0.002 0.000 0.260 325 L C 1.866 178.704 176.870 -0.054 0.000 1.209 325 L CA 0.037 54.840 54.840 -0.061 0.000 0.817 325 L CB 0.769 42.792 42.059 -0.061 0.000 1.106 325 L HN 0.865 nan 8.230 nan 0.000 0.479 326 S N -0.450 115.220 115.700 -0.050 0.000 2.440 326 S HA -0.186 4.283 4.470 -0.002 0.000 0.238 326 S C 1.020 175.597 174.600 -0.038 0.000 1.010 326 S CA 1.173 59.348 58.200 -0.042 0.000 0.972 326 S CB -0.443 62.735 63.200 -0.038 0.000 0.774 326 S HN 0.857 nan 8.310 nan 0.000 0.501 327 D N -0.144 120.232 120.400 -0.042 0.000 2.340 327 D HA 0.293 4.932 4.640 -0.002 0.000 0.217 327 D C 1.360 177.632 176.300 -0.047 0.000 1.081 327 D CA 0.521 54.496 54.000 -0.042 0.000 0.842 327 D CB -0.352 40.421 40.800 -0.045 0.000 0.934 327 D HN 0.571 nan 8.370 nan 0.000 0.511 328 G N 0.011 108.782 108.800 -0.049 0.000 2.213 328 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.226 328 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.226 328 G C 0.227 175.087 174.900 -0.068 0.000 0.992 328 G CA 0.039 45.108 45.100 -0.053 0.000 0.632 328 G HN 0.253 nan 8.290 nan 0.000 0.511 329 M N 2.791 122.347 119.600 -0.072 0.000 2.251 329 M HA 0.256 4.735 4.480 -0.002 0.000 0.346 329 M C -2.058 174.196 176.300 -0.077 0.000 1.499 329 M CA -1.599 53.651 55.300 -0.083 0.000 1.128 329 M CB 0.358 32.909 32.600 -0.082 0.000 1.809 329 M HN 0.147 nan 8.290 nan 0.000 0.464 330 P HA 0.344 nan 4.420 nan 0.000 0.290 330 P C -0.846 176.414 177.300 -0.067 0.000 1.276 330 P CA -0.436 62.623 63.100 -0.069 0.000 0.808 330 P CB 1.106 32.764 31.700 -0.072 0.000 0.966 331 V N -0.128 119.751 119.914 -0.058 0.000 2.994 331 V HA 0.622 4.741 4.120 -0.002 0.000 0.318 331 V C -2.369 173.698 176.094 -0.045 0.000 1.085 331 V CA -2.952 59.314 62.300 -0.058 0.000 0.998 331 V CB 1.465 33.255 31.823 -0.056 0.000 1.063 331 V HN 0.339 nan 8.190 nan 0.000 0.447 332 P HA 0.367 nan 4.420 nan 0.000 0.225 332 P C -0.763 176.521 177.300 -0.027 0.000 1.813 332 P CA 0.034 63.113 63.100 -0.035 0.000 1.013 332 P CB 0.295 31.967 31.700 -0.047 0.000 1.961 333 V N 2.237 122.137 119.914 -0.023 0.000 2.969 333 V HA 0.319 4.438 4.120 -0.002 0.000 0.304 333 V C -0.460 175.619 176.094 -0.025 0.000 1.192 333 V CA -0.639 61.649 62.300 -0.020 0.000 0.962 333 V CB 2.523 34.335 31.823 -0.019 0.000 1.045 333 V HN 0.173 nan 8.190 nan 0.000 0.428 334 N N 0.499 119.182 118.700 -0.029 0.000 2.335 334 N HA 0.642 5.381 4.740 -0.002 0.000 0.304 334 N C -0.840 174.641 175.510 -0.048 0.000 1.135 334 N CA -0.655 52.375 53.050 -0.033 0.000 0.817 334 N CB 1.847 40.316 38.487 -0.030 0.000 1.294 334 N HN 0.634 nan 8.380 nan 0.000 0.497 335 T N 1.749 116.278 114.554 -0.041 0.000 2.747 335 T HA 0.308 4.657 4.350 -0.002 0.000 0.301 335 T C 0.111 174.779 174.700 -0.054 0.000 0.952 335 T CA -0.438 61.635 62.100 -0.045 0.000 0.983 335 T CB -0.354 68.498 68.868 -0.027 0.000 0.930 335 T HN 0.156 nan 8.240 nan 0.000 0.494 336 L N 4.076 125.230 121.223 -0.114 0.000 2.426 336 L HA 0.482 4.821 4.340 -0.002 0.000 0.271 336 L C 1.088 177.946 176.870 -0.021 0.000 1.169 336 L CA -0.390 54.346 54.840 -0.172 0.000 0.836 336 L CB 0.345 42.078 42.059 -0.544 0.000 1.112 336 L HN 0.632 nan 8.230 nan 0.000 0.465 337 T N -0.430 114.200 114.554 0.128 0.000 2.909 337 T HA 0.666 5.015 4.350 -0.002 0.000 0.299 337 T C -1.021 173.946 174.700 0.444 0.000 1.073 337 T CA -0.689 61.552 62.100 0.236 0.000 0.999 337 T CB 2.088 71.036 68.868 0.134 0.000 1.098 337 T HN 0.338 nan 8.240 nan 0.000 0.477 338 F N 1.924 122.009 119.950 0.225 0.000 2.581 338 F HA 0.557 5.083 4.527 -0.002 0.000 0.311 338 F C 0.081 175.934 175.800 0.089 0.000 1.113 338 F CA -0.869 57.228 58.000 0.163 0.000 0.935 338 F CB 1.867 40.957 39.000 0.150 0.000 1.232 338 F HN 0.890 nan 8.300 nan 0.000 0.445 339 D N 4.048 123.900 120.400 -0.914 0.000 2.737 339 D HA -0.147 4.492 4.640 -0.002 0.000 0.233 339 D C 1.072 177.158 176.300 -0.356 0.000 1.155 339 D CA 2.405 55.912 54.000 -0.820 0.000 0.667 339 D CB -1.051 38.937 40.800 -1.353 0.000 1.060 339 D HN 1.607 nan 8.370 nan 0.000 0.427 340 G N -1.122 107.571 108.800 -0.178 0.000 2.195 340 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.246 340 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.246 340 G C 0.211 175.092 174.900 -0.032 0.000 0.984 340 G CA 0.488 45.539 45.100 -0.080 0.000 0.633 340 G HN 0.603 nan 8.290 nan 0.000 0.525 341 K N 1.149 121.540 120.400 -0.014 0.000 2.375 341 K HA 0.542 4.861 4.320 -0.002 0.000 0.249 341 K C -2.858 173.799 176.600 0.094 0.000 0.942 341 K CA -2.098 54.211 56.287 0.037 0.000 0.806 341 K CB 3.155 35.678 32.500 0.038 0.000 1.227 341 K HN 0.026 nan 8.250 nan 0.000 0.430 342 P HA 0.033 nan 4.420 nan 0.000 0.271 342 P C 0.097 177.460 177.300 0.103 0.000 1.218 342 P CA -0.252 62.896 63.100 0.081 0.000 0.780 342 P CB 1.113 32.840 31.700 0.044 0.000 0.901 343 V N 0.915 120.888 119.914 0.099 0.000 3.219 343 V HA 0.455 4.574 4.120 -0.002 0.000 0.240 343 V C 0.816 176.935 176.094 0.041 0.000 1.222 343 V CA 1.262 63.627 62.300 0.107 0.000 1.181 343 V CB 0.057 31.992 31.823 0.187 0.000 0.941 343 V HN 0.907 nan 8.190 nan 0.000 0.471 344 A N -0.395 122.416 122.820 -0.015 0.000 2.452 344 A HA 0.650 4.969 4.320 -0.002 0.000 0.294 344 A C -2.406 175.141 177.584 -0.063 0.000 1.010 344 A CA -0.464 51.554 52.037 -0.032 0.000 0.613 344 A CB 0.604 19.584 19.000 -0.034 0.000 1.363 344 A HN 0.011 nan 8.150 nan 0.000 0.463 345 L N 0.969 122.164 121.223 -0.048 0.000 2.272 345 L HA 0.721 5.060 4.340 -0.002 0.000 0.289 345 L C 0.587 177.432 176.870 -0.041 0.000 1.032 345 L CA 0.212 55.023 54.840 -0.049 0.000 0.810 345 L CB 0.977 43.011 42.059 -0.041 0.000 1.205 345 L HN 1.124 nan 8.230 nan 0.000 0.422 346 A N 2.344 125.131 122.820 -0.056 0.000 2.330 346 A HA 0.967 5.286 4.320 -0.002 0.000 0.327 346 A C 0.025 177.602 177.584 -0.012 0.000 1.155 346 A CA 0.023 52.036 52.037 -0.040 0.000 0.803 346 A CB 1.347 20.291 19.000 -0.093 0.000 1.208 346 A HN 0.749 nan 8.150 nan 0.000 0.477 347 G N 0.052 108.866 108.800 0.023 0.000 2.660 347 G HA2 0.591 4.550 3.960 -0.002 0.000 0.290 347 G HA3 0.591 4.550 3.960 -0.002 0.000 0.290 347 G C -0.404 174.508 174.900 0.021 0.000 1.432 347 G CA 0.127 45.235 45.100 0.013 0.000 0.807 347 G HN 1.398 nan 8.290 nan 0.000 0.485 348 S N -0.831 114.871 115.700 0.004 0.000 2.617 348 S HA 0.443 4.912 4.470 -0.002 0.000 0.269 348 S C -0.045 174.473 174.600 -0.137 0.000 1.292 348 S CA -0.569 57.660 58.200 0.048 0.000 1.010 348 S CB 1.053 64.350 63.200 0.162 0.000 0.944 348 S HN 0.638 nan 8.310 nan 0.000 0.536 349 Y N 2.629 122.822 120.300 -0.177 0.000 2.729 349 Y HA 0.162 4.711 4.550 -0.002 0.000 0.331 349 Y C -2.171 173.472 175.900 -0.430 0.000 1.208 349 Y CA -1.262 56.609 58.100 -0.382 0.000 1.521 349 Y CB -0.087 38.322 38.460 -0.084 0.000 1.233 349 Y HN 0.502 nan 8.280 nan 0.000 0.539 350 P HA -0.131 nan 4.420 nan 0.000 0.263 350 P C -1.011 176.137 177.300 -0.255 0.000 1.175 350 P CA 0.294 63.079 63.100 -0.525 0.000 0.761 350 P CB 0.436 31.570 31.700 -0.943 0.000 0.794 351 K N 3.109 123.341 120.400 -0.280 0.000 2.350 351 K HA 0.024 4.343 4.320 -0.002 0.000 0.279 351 K C 0.441 176.897 176.600 -0.240 0.000 1.027 351 K CA -0.137 56.007 56.287 -0.238 0.000 0.969 351 K CB -0.040 32.324 32.500 -0.228 0.000 0.954 351 K HN 0.364 nan 8.250 nan 0.000 0.474 352 N N 2.776 121.360 118.700 -0.194 0.000 3.027 352 N HA -0.006 4.733 4.740 -0.002 0.000 0.309 352 N C -1.359 174.044 175.510 -0.178 0.000 1.222 352 N CA 0.075 53.014 53.050 -0.185 0.000 1.187 352 N CB 0.230 38.637 38.487 -0.133 0.000 1.458 352 N HN 0.386 nan 8.380 nan 0.000 0.535 353 T N 0.691 115.110 114.554 -0.225 0.000 2.952 353 T HA 0.221 4.570 4.350 -0.002 0.000 0.305 353 T C -1.886 172.683 174.700 -0.218 0.000 1.064 353 T CA -1.188 60.806 62.100 -0.178 0.000 1.008 353 T CB 2.164 70.945 68.868 -0.146 0.000 1.078 353 T HN 0.013 nan 8.240 nan 0.000 0.459 354 P HA -0.154 nan 4.420 nan 0.000 0.217 354 P C 0.576 177.821 177.300 -0.092 0.000 1.158 354 P CA 1.498 64.569 63.100 -0.049 0.000 0.887 354 P CB 0.162 31.892 31.700 0.050 0.000 0.792 355 D N -1.247 119.100 120.400 -0.088 0.000 2.183 355 D HA -0.058 4.581 4.640 -0.002 0.000 0.203 355 D C 2.002 178.220 176.300 -0.138 0.000 0.969 355 D CA 1.207 55.155 54.000 -0.087 0.000 0.842 355 D CB -0.584 40.171 40.800 -0.075 0.000 0.957 355 D HN 0.088 nan 8.370 nan 0.000 0.484 356 A N 0.469 123.175 122.820 -0.189 0.000 1.872 356 A HA -0.055 4.264 4.320 -0.002 0.000 0.214 356 A C 2.107 179.511 177.584 -0.300 0.000 1.187 356 A CA 0.773 52.675 52.037 -0.225 0.000 0.614 356 A CB -0.736 18.118 19.000 -0.244 0.000 0.826 356 A HN 0.155 nan 8.150 nan 0.000 0.442 357 L N -0.590 120.366 121.223 -0.446 0.000 2.093 357 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 357 L C 2.659 179.294 176.870 -0.392 0.000 1.085 357 L CA 1.758 56.199 54.840 -0.665 0.000 0.755 357 L CB -0.450 40.805 42.059 -1.341 0.000 0.904 357 L HN 0.644 nan 8.230 nan 0.000 0.435 358 E N 0.681 120.755 120.200 -0.210 0.000 2.051 358 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 358 E C 2.221 178.810 176.600 -0.019 0.000 0.991 358 E CA 1.248 57.651 56.400 0.006 0.000 0.799 358 E CB -0.016 29.718 29.700 0.058 0.000 0.748 358 E HN 0.432 nan 8.360 nan 0.000 0.449 359 A N 0.477 123.260 122.820 -0.063 0.000 1.933 359 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 359 A C 1.966 179.520 177.584 -0.051 0.000 1.175 359 A CA 1.917 53.919 52.037 -0.058 0.000 0.628 359 A CB -0.927 18.027 19.000 -0.076 0.000 0.814 359 A HN 0.518 nan 8.150 nan 0.000 0.444 360 H N -0.433 118.528 119.070 -0.182 0.000 2.256 360 H HA -0.134 4.420 4.556 -0.002 0.000 0.299 360 H C 2.068 177.328 175.328 -0.114 0.000 1.071 360 H CA 2.423 58.353 56.048 -0.196 0.000 1.280 360 H CB -0.192 29.361 29.762 -0.347 0.000 1.370 360 H HN 0.304 nan 8.280 nan 0.000 0.490 361 M N 0.469 120.028 119.600 -0.069 0.000 2.106 361 M HA -0.140 4.339 4.480 -0.002 0.000 0.259 361 M C 2.316 178.582 176.300 -0.056 0.000 1.068 361 M CA 1.548 56.830 55.300 -0.029 0.000 1.100 361 M CB -1.063 31.610 32.600 0.122 0.000 1.351 361 M HN 0.158 nan 8.290 nan 0.000 0.404 362 K N 0.420 120.795 120.400 -0.041 0.000 2.074 362 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 362 K C 2.057 178.596 176.600 -0.101 0.000 1.048 362 K CA 1.467 57.725 56.287 -0.049 0.000 0.926 362 K CB -0.409 32.069 32.500 -0.036 0.000 0.713 362 K HN 0.343 nan 8.250 nan 0.000 0.444 363 M N 0.032 119.550 119.600 -0.136 0.000 2.117 363 M HA -0.172 4.307 4.480 -0.002 0.000 0.262 363 M C 1.660 177.845 176.300 -0.192 0.000 1.065 363 M CA 1.565 56.769 55.300 -0.160 0.000 1.114 363 M CB -0.163 32.336 32.600 -0.169 0.000 1.361 363 M HN 0.187 nan 8.290 nan 0.000 0.408 364 L N 0.732 121.825 121.223 -0.217 0.000 2.021 364 L HA -0.258 4.081 4.340 -0.002 0.000 0.215 364 L C 2.572 179.279 176.870 -0.271 0.000 1.074 364 L CA 1.446 56.171 54.840 -0.191 0.000 0.760 364 L CB -1.171 40.818 42.059 -0.117 0.000 0.889 364 L HN 0.491 nan 8.230 nan 0.000 0.433 365 L N -2.518 118.547 121.223 -0.264 0.000 2.209 365 L HA 0.009 4.348 4.340 -0.002 0.000 0.207 365 L C 2.086 178.714 176.870 -0.403 0.000 1.094 365 L CA 1.307 55.875 54.840 -0.454 0.000 0.790 365 L CB -0.848 41.089 42.059 -0.203 0.000 0.932 365 L HN 0.091 nan 8.230 nan 0.000 0.447 366 E N 0.228 120.283 120.200 -0.243 0.000 2.150 366 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 366 E C 1.475 177.943 176.600 -0.221 0.000 0.985 366 E CA 0.778 57.065 56.400 -0.189 0.000 0.814 366 E CB 0.071 29.694 29.700 -0.129 0.000 0.752 366 E HN 0.402 nan 8.360 nan 0.000 0.466 367 K N 0.535 120.787 120.400 -0.246 0.000 2.400 367 K HA 0.030 4.349 4.320 -0.002 0.000 0.194 367 K C -0.241 176.160 176.600 -0.331 0.000 1.033 367 K CA 0.225 56.367 56.287 -0.241 0.000 1.021 367 K CB 0.266 32.657 32.500 -0.182 0.000 0.808 367 K HN 0.118 nan 8.250 nan 0.000 0.505 368 E N 0.565 120.492 120.200 -0.454 0.000 2.273 368 E HA -0.205 4.144 4.350 -0.002 0.000 0.177 368 E C -0.809 175.670 176.600 -0.201 0.000 1.511 368 E CA 0.025 56.094 56.400 -0.550 0.000 0.675 368 E CB -1.906 27.559 29.700 -0.391 0.000 1.094 368 E HN 0.212 nan 8.360 nan 0.000 0.348 369 C N 1.556 120.786 119.300 -0.116 0.000 2.593 369 C HA 0.095 4.554 4.460 -0.002 0.000 0.409 369 C C 2.335 177.424 174.990 0.165 0.000 1.304 369 C CA 0.229 59.257 59.018 0.016 0.000 2.007 369 C CB 0.724 28.457 27.740 -0.010 0.000 2.614 369 C HN 0.789 nan 8.230 nan 0.000 0.585 370 S N 1.188 116.975 115.700 0.146 0.000 2.400 370 S HA -0.090 4.379 4.470 -0.002 0.000 0.232 370 S C 0.650 175.319 174.600 0.115 0.000 1.025 370 S CA 0.967 59.258 58.200 0.152 0.000 0.993 370 S CB -0.690 62.579 63.200 0.115 0.000 0.808 370 S HN 1.132 nan 8.310 nan 0.000 0.478 371 C N -1.424 117.929 119.300 0.089 0.000 3.216 371 C HA 0.789 5.248 4.460 -0.002 0.000 0.346 371 C C -1.515 173.500 174.990 0.043 0.000 1.384 371 C CA -1.497 57.561 59.018 0.067 0.000 1.208 371 C CB 0.648 28.413 27.740 0.041 0.000 1.483 371 C HN 0.532 nan 8.230 nan 0.000 0.453 372 L N 1.743 122.981 121.223 0.025 0.000 2.333 372 L HA 0.880 5.219 4.340 -0.002 0.000 0.280 372 L C -0.787 176.040 176.870 -0.073 0.000 1.004 372 L CA -0.268 54.570 54.840 -0.003 0.000 0.820 372 L CB 1.678 43.755 42.059 0.030 0.000 1.247 372 L HN 0.792 nan 8.230 nan 0.000 0.416 373 V N 5.433 125.283 119.914 -0.107 0.000 2.495 373 V HA 0.617 4.736 4.120 -0.002 0.000 0.298 373 V C -0.534 175.369 176.094 -0.317 0.000 1.031 373 V CA -0.694 61.517 62.300 -0.149 0.000 0.871 373 V CB 1.792 33.575 31.823 -0.067 0.000 0.988 373 V HN 0.526 nan 8.190 nan 0.000 0.432 374 V N 6.073 125.777 119.914 -0.351 0.000 2.443 374 V HA 0.372 4.491 4.120 -0.002 0.000 0.293 374 V C 0.368 176.389 176.094 -0.123 0.000 1.021 374 V CA -0.246 61.763 62.300 -0.485 0.000 0.848 374 V CB 1.697 33.044 31.823 -0.794 0.000 0.998 374 V HN 0.780 nan 8.190 nan 0.000 0.424 375 L N 3.075 124.243 121.223 -0.091 0.000 2.640 375 L HA 0.173 4.512 4.340 -0.002 0.000 0.230 375 L C 1.178 178.101 176.870 0.089 0.000 1.123 375 L CA 0.120 54.973 54.840 0.022 0.000 0.900 375 L CB 0.093 42.063 42.059 -0.148 0.000 1.146 375 L HN 0.788 nan 8.230 nan 0.000 0.484 376 T N -2.586 112.072 114.554 0.174 0.000 2.856 376 T HA 0.383 4.732 4.350 -0.002 0.000 0.292 376 T C 0.495 175.370 174.700 0.292 0.000 0.980 376 T CA -0.490 61.732 62.100 0.203 0.000 1.091 376 T CB 1.691 70.702 68.868 0.239 0.000 0.936 376 T HN -0.037 nan 8.240 nan 0.000 0.503 377 S N 1.701 117.516 115.700 0.192 0.000 2.608 377 S HA 0.118 4.587 4.470 -0.002 0.000 0.261 377 S C 1.535 176.253 174.600 0.196 0.000 1.314 377 S CA -0.885 57.417 58.200 0.170 0.000 0.992 377 S CB 0.600 63.868 63.200 0.113 0.000 0.935 377 S HN 0.803 nan 8.310 nan 0.000 0.564 378 E N 1.582 121.883 120.200 0.168 0.000 2.051 378 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 378 E C 1.538 178.200 176.600 0.104 0.000 0.991 378 E CA 1.186 57.684 56.400 0.162 0.000 0.799 378 E CB -0.425 29.353 29.700 0.131 0.000 0.748 378 E HN 0.591 nan 8.360 nan 0.000 0.449 379 D N 0.840 121.289 120.400 0.083 0.000 2.133 379 D HA -0.234 4.405 4.640 -0.002 0.000 0.192 379 D C 2.025 178.353 176.300 0.048 0.000 1.001 379 D CA 1.322 55.358 54.000 0.059 0.000 0.844 379 D CB -0.304 40.530 40.800 0.056 0.000 0.944 379 D HN 0.272 nan 8.370 nan 0.000 0.447 380 Q N 0.029 119.861 119.800 0.053 0.000 2.079 380 Q HA -0.078 4.261 4.340 -0.002 0.000 0.200 380 Q C 2.279 178.275 176.000 -0.006 0.000 0.974 380 Q CA 0.796 56.616 55.803 0.028 0.000 0.840 380 Q CB -0.027 28.731 28.738 0.033 0.000 0.898 380 Q HN 0.214 nan 8.270 nan 0.000 0.430 381 M N 0.078 119.683 119.600 0.008 0.000 2.446 381 M HA -0.201 4.278 4.480 -0.002 0.000 0.263 381 M C 1.967 178.245 176.300 -0.037 0.000 1.066 381 M CA 1.256 56.529 55.300 -0.046 0.000 1.087 381 M CB 0.038 32.661 32.600 0.039 0.000 1.406 381 M HN 0.228 nan 8.290 nan 0.000 0.459 382 Q N 0.609 120.409 119.800 -0.000 0.000 1.990 382 Q HA 0.064 4.403 4.340 -0.002 0.000 0.195 382 Q C 2.063 178.058 176.000 -0.009 0.000 0.977 382 Q CA 1.987 57.791 55.803 0.002 0.000 0.828 382 Q CB -0.531 28.220 28.738 0.022 0.000 0.896 382 Q HN 0.353 nan 8.270 nan 0.000 0.447 383 A N 0.503 123.323 122.820 0.001 0.000 1.997 383 A HA -0.194 4.125 4.320 -0.002 0.000 0.221 383 A C 1.722 179.299 177.584 -0.012 0.000 1.172 383 A CA 1.941 53.979 52.037 0.001 0.000 0.645 383 A CB -0.450 18.557 19.000 0.012 0.000 0.813 383 A HN 0.270 nan 8.150 nan 0.000 0.454 384 K N -1.071 119.310 120.400 -0.030 0.000 2.353 384 K HA 0.138 4.457 4.320 -0.002 0.000 0.195 384 K C -0.189 176.362 176.600 -0.083 0.000 1.031 384 K CA 0.314 56.571 56.287 -0.050 0.000 1.079 384 K CB 0.223 32.688 32.500 -0.060 0.000 0.857 384 K HN 0.703 nan 8.250 nan 0.000 0.535 385 Q N 0.996 120.751 119.800 -0.075 0.000 2.457 385 Q HA -0.164 4.175 4.340 -0.002 0.000 0.333 385 Q C -0.929 174.992 176.000 -0.132 0.000 1.448 385 Q CA 0.278 56.033 55.803 -0.079 0.000 0.891 385 Q CB -2.010 26.691 28.738 -0.061 0.000 1.142 385 Q HN 0.223 nan 8.270 nan 0.000 0.375 386 L N 2.208 123.318 121.223 -0.188 0.000 2.257 386 L HA 0.452 4.791 4.340 -0.002 0.000 0.290 386 L C -1.493 175.303 176.870 -0.124 0.000 1.044 386 L CA -2.230 52.413 54.840 -0.328 0.000 0.810 386 L CB 0.459 42.051 42.059 -0.779 0.000 1.193 386 L HN 0.060 nan 8.230 nan 0.000 0.425 387 P HA 0.019 nan 4.420 nan 0.000 0.258 387 P C -2.386 174.971 177.300 0.094 0.000 1.187 387 P CA -0.823 62.300 63.100 0.038 0.000 0.767 387 P CB 0.036 31.741 31.700 0.008 0.000 0.770 388 P HA 0.037 nan 4.420 nan 0.000 0.225 388 P C 0.593 177.528 177.300 -0.609 0.000 1.813 388 P CA -0.447 62.344 63.100 -0.515 0.000 1.013 388 P CB -0.781 30.704 31.700 -0.358 0.000 1.961 389 Y N 0.062 120.088 120.300 -0.457 0.000 2.571 389 Y HA -0.012 4.537 4.550 -0.001 0.000 0.294 389 Y C 1.247 177.099 175.900 -0.080 0.000 1.141 389 Y CA 0.069 58.010 58.100 -0.264 0.000 1.308 389 Y CB -1.248 37.129 38.460 -0.138 0.000 1.002 389 Y HN 0.002 nan 8.280 nan 0.000 0.551 390 F N -0.813 118.729 119.950 -0.681 0.000 2.660 390 F HA 0.516 5.042 4.527 -0.001 0.000 0.302 390 F C 1.298 176.832 175.800 -0.443 0.000 1.103 390 F CA -1.245 56.408 58.000 -0.579 0.000 1.340 390 F CB -0.367 38.130 39.000 -0.838 0.000 1.048 390 F HN -0.156 nan 8.300 nan 0.000 0.551 391 R N 0.791 121.064 120.500 -0.378 0.000 1.776 391 R HA 0.394 4.733 4.340 -0.002 0.000 0.146 391 R C 1.959 178.300 176.300 0.068 0.000 2.057 391 R CA 0.266 56.316 56.100 -0.083 0.000 1.641 391 R CB -1.041 29.206 30.300 -0.088 0.000 1.256 391 R HN 0.335 nan 8.270 nan 0.000 0.478 392 G N 0.395 109.209 108.800 0.024 0.000 2.597 392 G HA2 0.045 4.004 3.960 -0.002 0.000 0.194 392 G HA3 0.045 4.004 3.960 -0.002 0.000 0.194 392 G C -0.395 174.316 174.900 -0.315 0.000 1.625 392 G CA -0.121 44.871 45.100 -0.179 0.000 1.050 392 G HN 0.278 nan 8.290 nan 0.000 0.531 393 S N -1.456 113.843 115.700 -0.668 0.000 2.538 393 S HA 0.707 5.176 4.470 -0.002 0.000 0.288 393 S C -1.658 172.391 174.600 -0.918 0.000 1.108 393 S CA -0.293 57.561 58.200 -0.577 0.000 0.971 393 S CB 1.442 64.501 63.200 -0.235 0.000 1.041 393 S HN 0.441 nan 8.310 nan 0.000 0.483 394 Y N -0.202 119.830 120.300 -0.447 0.000 2.728 394 Y HA 0.716 5.264 4.550 -0.002 0.000 0.330 394 Y C 0.104 175.604 175.900 -0.666 0.000 1.234 394 Y CA -1.001 56.818 58.100 -0.468 0.000 1.070 394 Y CB 1.674 39.794 38.460 -0.566 0.000 1.300 394 Y HN 0.491 nan 8.280 nan 0.000 0.467 395 T N 1.234 115.536 114.554 -0.421 0.000 3.011 395 T HA 0.678 5.027 4.350 -0.002 0.000 0.303 395 T C -2.032 172.419 174.700 -0.414 0.000 0.997 395 T CA -0.492 61.456 62.100 -0.254 0.000 1.007 395 T CB -0.084 68.875 68.868 0.152 0.000 1.017 395 T HN 0.411 nan 8.240 nan 0.000 0.443 396 F N 4.170 124.186 119.950 0.110 0.000 2.427 396 F HA 0.603 5.128 4.527 -0.002 0.000 0.348 396 F C 1.470 177.300 175.800 0.050 0.000 1.125 396 F CA -0.030 58.004 58.000 0.056 0.000 0.989 396 F CB 1.672 40.680 39.000 0.014 0.000 1.165 396 F HN 0.985 nan 8.300 nan 0.000 0.442 397 G N 3.326 112.247 108.800 0.202 0.000 2.602 397 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.310 397 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.310 397 G C 0.804 175.771 174.900 0.112 0.000 1.183 397 G CA 0.738 45.917 45.100 0.132 0.000 0.979 397 G HN 0.856 nan 8.290 nan 0.000 0.545 398 E N -0.247 120.015 120.200 0.102 0.000 2.501 398 E HA 0.482 4.831 4.350 -0.002 0.000 0.200 398 E C 0.156 176.814 176.600 0.097 0.000 1.016 398 E CA -0.060 56.392 56.400 0.087 0.000 0.921 398 E CB 0.503 30.246 29.700 0.073 0.000 1.034 398 E HN 0.444 nan 8.360 nan 0.000 0.468 399 V N 1.352 121.340 119.914 0.124 0.000 2.513 399 V HA 0.331 4.450 4.120 -0.002 0.000 0.299 399 V C -0.922 175.253 176.094 0.135 0.000 1.035 399 V CA -0.904 61.478 62.300 0.137 0.000 0.889 399 V CB 1.296 33.212 31.823 0.155 0.000 0.988 399 V HN 0.302 nan 8.190 nan 0.000 0.440 400 H N 1.711 120.799 119.070 0.031 0.000 2.679 400 H HA 0.750 5.305 4.556 -0.002 0.000 0.367 400 H C -0.650 174.705 175.328 0.045 0.000 1.162 400 H CA -0.129 55.913 56.048 -0.011 0.000 1.181 400 H CB 2.125 31.875 29.762 -0.020 0.000 1.693 400 H HN 0.683 nan 8.280 nan 0.000 0.538 401 T N 3.616 117.828 114.554 -0.570 0.000 2.881 401 T HA 0.246 4.595 4.350 -0.002 0.000 0.290 401 T C -0.981 173.569 174.700 -0.251 0.000 1.000 401 T CA -0.848 61.126 62.100 -0.210 0.000 0.978 401 T CB 0.708 69.597 68.868 0.036 0.000 0.997 401 T HN 0.569 nan 8.240 nan 0.000 0.443 402 N N 1.452 120.130 118.700 -0.037 0.000 2.531 402 N HA 0.489 5.228 4.740 -0.002 0.000 0.268 402 N C -1.453 174.095 175.510 0.063 0.000 1.023 402 N CA -0.376 52.681 53.050 0.012 0.000 0.896 402 N CB 1.074 39.602 38.487 0.069 0.000 1.233 402 N HN 0.431 nan 8.380 nan 0.000 0.512 403 S N 2.487 118.235 115.700 0.081 0.000 2.605 403 S HA 0.413 4.882 4.470 -0.002 0.000 0.308 403 S C -1.179 173.553 174.600 0.221 0.000 1.113 403 S CA -0.902 57.395 58.200 0.162 0.000 1.049 403 S CB 1.269 64.571 63.200 0.170 0.000 1.001 403 S HN 0.530 nan 8.310 nan 0.000 0.480 404 Q N 1.875 121.800 119.800 0.209 0.000 2.337 404 Q HA 0.465 4.804 4.340 -0.002 0.000 0.266 404 Q C -1.013 175.018 176.000 0.052 0.000 1.023 404 Q CA -0.886 55.000 55.803 0.138 0.000 0.829 404 Q CB 1.792 30.567 28.738 0.061 0.000 1.306 404 Q HN 0.429 nan 8.270 nan 0.000 0.449 405 K N 1.640 121.955 120.400 -0.142 0.000 2.412 405 K HA 0.157 4.476 4.320 -0.002 0.000 0.284 405 K C 0.293 176.747 176.600 -0.242 0.000 1.046 405 K CA -0.020 55.959 56.287 -0.513 0.000 0.999 405 K CB 0.733 32.921 32.500 -0.521 0.000 0.941 405 K HN 0.525 nan 8.250 nan 0.000 0.474 406 V N 2.200 121.985 119.914 -0.215 0.000 3.263 406 V HA -0.083 4.036 4.120 -0.002 0.000 0.248 406 V C 1.002 177.044 176.094 -0.086 0.000 1.145 406 V CA 0.569 62.810 62.300 -0.099 0.000 1.107 406 V CB 0.357 32.154 31.823 -0.044 0.000 0.797 406 V HN 0.850 nan 8.190 nan 0.000 0.467 407 S N -0.077 115.555 115.700 -0.113 0.000 2.625 407 S HA 0.245 4.714 4.470 -0.002 0.000 0.262 407 S C 0.579 175.146 174.600 -0.055 0.000 1.223 407 S CA -0.209 57.953 58.200 -0.064 0.000 0.993 407 S CB 0.661 63.833 63.200 -0.046 0.000 1.051 407 S HN 0.244 nan 8.310 nan 0.000 0.562 408 S N 0.377 116.060 115.700 -0.029 0.000 2.587 408 S HA 0.457 4.926 4.470 -0.002 0.000 0.260 408 S C 1.614 176.202 174.600 -0.020 0.000 1.353 408 S CA -0.151 58.037 58.200 -0.020 0.000 0.995 408 S CB -0.260 62.934 63.200 -0.009 0.000 0.912 408 S HN 1.093 nan 8.310 nan 0.000 0.568 409 A N 2.055 124.867 122.820 -0.014 0.000 2.944 409 A HA -0.234 4.086 4.320 -0.002 0.000 0.231 409 A C 1.989 179.571 177.584 -0.003 0.000 0.846 409 A CA 3.109 55.141 52.037 -0.009 0.000 1.139 409 A CB -1.546 17.451 19.000 -0.006 0.000 0.635 409 A HN 1.148 nan 8.150 nan 0.000 0.477 410 S N -3.213 112.488 115.700 0.002 0.000 3.627 410 S HA 0.228 4.697 4.470 -0.002 0.000 0.190 410 S C 0.763 175.370 174.600 0.011 0.000 0.880 410 S CA 0.042 58.248 58.200 0.009 0.000 0.894 410 S CB -0.348 62.859 63.200 0.011 0.000 1.095 410 S HN 0.639 nan 8.310 nan 0.000 0.655 411 Q N 1.333 121.138 119.800 0.008 0.000 2.631 411 Q HA 0.429 4.768 4.340 -0.002 0.000 0.210 411 Q C 0.872 176.874 176.000 0.003 0.000 1.094 411 Q CA 0.983 56.790 55.803 0.007 0.000 1.055 411 Q CB -0.836 27.905 28.738 0.005 0.000 1.261 411 Q HN 1.133 nan 8.270 nan 0.000 0.615 412 G N 1.136 109.936 108.800 0.001 0.000 2.371 412 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.299 412 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.299 412 G C -0.550 174.348 174.900 -0.003 0.000 1.014 412 G CA 0.540 45.637 45.100 -0.004 0.000 1.097 412 G HN 0.532 nan 8.290 nan 0.000 0.512 413 E N 0.081 120.281 120.200 -0.001 0.000 2.676 413 E HA 0.495 4.845 4.350 -0.002 0.000 0.318 413 E C 1.956 178.549 176.600 -0.011 0.000 1.514 413 E CA 0.359 56.757 56.400 -0.003 0.000 1.667 413 E CB -0.111 29.586 29.700 -0.006 0.000 1.336 413 E HN 0.614 nan 8.360 nan 0.000 0.492 414 A N 1.675 124.495 122.820 0.000 0.000 1.873 414 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 414 A C 0.900 178.495 177.584 0.019 0.000 1.193 414 A CA 1.101 53.143 52.037 0.009 0.000 0.629 414 A CB -0.007 19.004 19.000 0.018 0.000 0.826 414 A HN 0.435 nan 8.150 nan 0.000 0.447 415 I N -0.903 119.688 120.570 0.034 0.000 2.656 415 I HA 0.312 4.481 4.170 -0.002 0.000 0.292 415 I C -1.956 174.191 176.117 0.050 0.000 1.144 415 I CA -0.794 60.533 61.300 0.045 0.000 1.038 415 I CB 2.417 40.465 38.000 0.082 0.000 1.244 415 I HN -0.014 nan 8.210 nan 0.000 0.420 416 D N 4.974 125.425 120.400 0.085 0.000 2.408 416 D HA 0.296 4.935 4.640 -0.002 0.000 0.243 416 D C -0.735 175.675 176.300 0.184 0.000 1.075 416 D CA -0.240 53.828 54.000 0.114 0.000 0.832 416 D CB 2.247 43.188 40.800 0.236 0.000 1.162 416 D HN 0.434 nan 8.370 nan 0.000 0.515 417 Q N 1.953 121.790 119.800 0.062 0.000 2.256 417 Q HA 0.438 4.777 4.340 -0.002 0.000 0.257 417 Q C -1.312 174.717 176.000 0.048 0.000 0.936 417 Q CA -0.532 55.340 55.803 0.115 0.000 0.903 417 Q CB 1.052 29.820 28.738 0.051 0.000 1.263 417 Q HN 0.359 nan 8.270 nan 0.000 0.440 418 Y N 1.235 121.565 120.300 0.050 0.000 2.662 418 Y HA 0.466 5.015 4.550 -0.002 0.000 0.335 418 Y C -0.450 175.476 175.900 0.044 0.000 1.066 418 Y CA -1.300 56.837 58.100 0.062 0.000 1.116 418 Y CB 1.706 40.225 38.460 0.098 0.000 1.308 418 Y HN 0.652 nan 8.280 nan 0.000 0.502 419 N N 1.270 120.109 118.700 0.232 0.000 2.461 419 N HA 0.375 5.114 4.740 -0.002 0.000 0.284 419 N C -1.704 173.885 175.510 0.133 0.000 1.049 419 N CA -0.435 52.692 53.050 0.129 0.000 0.889 419 N CB 0.993 39.524 38.487 0.074 0.000 1.365 419 N HN 0.688 nan 8.380 nan 0.000 0.499 420 M N 2.409 122.075 119.600 0.111 0.000 2.294 420 M HA 0.413 4.892 4.480 -0.002 0.000 0.335 420 M C -1.263 175.088 176.300 0.085 0.000 1.079 420 M CA -0.446 54.920 55.300 0.110 0.000 0.982 420 M CB 1.023 33.700 32.600 0.130 0.000 1.651 420 M HN 0.433 nan 8.290 nan 0.000 0.437 421 Q N 5.047 124.898 119.800 0.085 0.000 2.333 421 Q HA 0.611 4.950 4.340 -0.002 0.000 0.265 421 Q C -1.515 174.550 176.000 0.109 0.000 0.989 421 Q CA -0.470 55.381 55.803 0.080 0.000 0.842 421 Q CB 2.379 31.157 28.738 0.067 0.000 1.262 421 Q HN 0.708 nan 8.270 nan 0.000 0.451 422 L N 1.425 122.731 121.223 0.138 0.000 2.330 422 L HA 0.710 5.049 4.340 -0.002 0.000 0.271 422 L C -0.394 176.559 176.870 0.139 0.000 1.013 422 L CA -0.756 54.172 54.840 0.147 0.000 0.816 422 L CB 1.990 44.152 42.059 0.172 0.000 1.287 422 L HN 0.643 nan 8.230 nan 0.000 0.435 423 S N 0.177 115.954 115.700 0.127 0.000 2.668 423 S HA 0.369 4.838 4.470 -0.002 0.000 0.277 423 S C -1.078 173.581 174.600 0.097 0.000 1.170 423 S CA -0.763 57.503 58.200 0.109 0.000 0.994 423 S CB 1.346 64.610 63.200 0.108 0.000 1.051 423 S HN 0.677 nan 8.310 nan 0.000 0.484 424 C N 3.814 123.160 119.300 0.076 0.000 2.521 424 C HA 0.811 5.270 4.460 -0.002 0.000 0.291 424 C C 1.324 176.344 174.990 0.050 0.000 1.074 424 C CA 1.216 60.272 59.018 0.062 0.000 1.495 424 C CB -0.802 26.966 27.740 0.047 0.000 1.862 424 C HN 1.978 nan 8.230 nan 0.000 0.418 425 G N 5.179 114.009 108.800 0.049 0.000 2.552 425 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.267 425 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.267 425 G C 0.525 175.447 174.900 0.038 0.000 1.174 425 G CA 0.548 45.672 45.100 0.040 0.000 0.955 425 G HN 0.667 nan 8.290 nan 0.000 0.546 426 E N 1.253 121.474 120.200 0.035 0.000 2.479 426 E HA 0.153 4.502 4.350 -0.002 0.000 0.193 426 E C 0.618 177.243 176.600 0.042 0.000 1.049 426 E CA 0.142 56.562 56.400 0.034 0.000 0.870 426 E CB 0.191 29.908 29.700 0.029 0.000 0.944 426 E HN 0.366 nan 8.360 nan 0.000 0.492 427 K N 1.124 121.552 120.400 0.048 0.000 2.143 427 K HA 0.432 4.751 4.320 -0.002 0.000 0.272 427 K C -0.277 176.372 176.600 0.081 0.000 1.001 427 K CA -0.409 55.914 56.287 0.060 0.000 0.915 427 K CB 1.241 33.772 32.500 0.051 0.000 1.047 427 K HN -0.202 nan 8.250 nan 0.000 0.458 428 R N 1.070 121.631 120.500 0.102 0.000 2.867 428 R HA 0.515 4.854 4.340 -0.002 0.000 0.268 428 R C -1.710 174.717 176.300 0.212 0.000 1.014 428 R CA -0.818 55.358 56.100 0.128 0.000 0.946 428 R CB 1.149 31.503 30.300 0.090 0.000 1.208 428 R HN 0.586 nan 8.270 nan 0.000 0.477 429 Y N -0.977 119.348 120.300 0.041 0.000 2.521 429 Y HA 0.395 4.944 4.550 -0.002 0.000 0.328 429 Y C -1.470 174.457 175.900 0.046 0.000 1.151 429 Y CA -0.377 57.747 58.100 0.040 0.000 1.054 429 Y CB 2.234 40.714 38.460 0.033 0.000 1.338 429 Y HN 0.604 nan 8.280 nan 0.000 0.453 430 T N 6.798 121.039 114.554 -0.522 0.000 2.824 430 T HA 0.704 5.053 4.350 -0.002 0.000 0.280 430 T C -1.233 173.240 174.700 -0.379 0.000 0.995 430 T CA -0.507 61.410 62.100 -0.305 0.000 1.009 430 T CB 1.236 69.972 68.868 -0.220 0.000 0.955 430 T HN 0.603 nan 8.240 nan 0.000 0.452 431 I N 3.923 124.449 120.570 -0.072 0.000 2.692 431 I HA 0.454 4.623 4.170 -0.002 0.000 0.293 431 I C -2.734 173.415 176.117 0.053 0.000 1.200 431 I CA -2.884 58.431 61.300 0.026 0.000 1.036 431 I CB 2.887 41.005 38.000 0.196 0.000 1.258 431 I HN 0.381 nan 8.210 nan 0.000 0.421 432 P HA 0.260 nan 4.420 nan 0.000 0.282 432 P C -1.328 176.013 177.300 0.067 0.000 1.249 432 P CA -0.272 62.864 63.100 0.061 0.000 0.806 432 P CB 1.931 33.655 31.700 0.040 0.000 0.984 433 V N 4.173 124.142 119.914 0.091 0.000 2.487 433 V HA 0.356 4.475 4.120 -0.002 0.000 0.298 433 V C 0.233 176.370 176.094 0.071 0.000 1.028 433 V CA -0.631 61.692 62.300 0.038 0.000 0.860 433 V CB 1.655 33.466 31.823 -0.020 0.000 0.991 433 V HN 0.385 nan 8.190 nan 0.000 0.427 434 L N 4.645 125.866 121.223 -0.003 0.000 2.298 434 L HA 0.523 4.862 4.340 -0.002 0.000 0.284 434 L C -0.201 176.666 176.870 -0.005 0.000 1.013 434 L CA -0.379 54.480 54.840 0.032 0.000 0.824 434 L CB 1.170 43.237 42.059 0.013 0.000 1.221 434 L HN 0.706 nan 8.230 nan 0.000 0.418 435 H N 3.882 122.903 119.070 -0.080 0.000 2.623 435 H HA 0.412 4.967 4.556 -0.001 0.000 0.299 435 H C -0.943 174.377 175.328 -0.013 0.000 1.052 435 H CA -0.917 55.035 56.048 -0.160 0.000 1.231 435 H CB 1.293 30.942 29.762 -0.189 0.000 1.389 435 H HN 0.318 nan 8.280 nan 0.000 0.469 436 V N 6.434 126.399 119.914 0.084 0.000 2.614 436 V HA 0.011 4.130 4.120 -0.002 0.000 0.291 436 V C 0.637 176.686 176.094 -0.076 0.000 1.049 436 V CA 0.228 62.554 62.300 0.044 0.000 1.038 436 V CB 1.324 33.260 31.823 0.189 0.000 0.980 436 V HN 0.874 nan 8.190 nan 0.000 0.481 437 K N 2.778 123.121 120.400 -0.094 0.000 2.402 437 K HA 0.183 4.502 4.320 -0.002 0.000 0.204 437 K C 0.493 177.104 176.600 0.019 0.000 1.056 437 K CA 0.011 56.234 56.287 -0.106 0.000 1.069 437 K CB 0.333 32.723 32.500 -0.183 0.000 0.888 437 K HN 0.751 nan 8.250 nan 0.000 0.546 438 N N -0.249 118.491 118.700 0.068 0.000 2.451 438 N HA -0.017 4.722 4.740 -0.002 0.000 0.271 438 N C -1.083 174.515 175.510 0.147 0.000 1.410 438 N CA -0.410 52.687 53.050 0.078 0.000 0.884 438 N CB 0.005 38.507 38.487 0.026 0.000 1.332 438 N HN 0.073 nan 8.380 nan 0.000 0.498 439 W N 4.207 125.513 121.300 0.010 0.000 2.309 439 W HA 0.504 5.164 4.660 -0.000 0.000 0.332 439 W C -2.560 173.972 176.519 0.022 0.000 0.962 439 W CA -2.544 54.811 57.345 0.018 0.000 1.497 439 W CB 0.674 30.145 29.460 0.018 0.000 1.308 439 W HN -0.001 nan 8.180 nan 0.000 0.384 440 P HA -0.025 nan 4.420 nan 0.000 0.271 440 P C -0.115 177.270 177.300 0.140 0.000 1.216 440 P CA 0.052 63.275 63.100 0.206 0.000 0.771 440 P CB 1.224 33.026 31.700 0.170 0.000 0.864 441 D N 2.304 122.717 120.400 0.020 0.000 2.493 441 D HA -0.108 4.531 4.640 -0.002 0.000 0.240 441 D C 0.627 176.904 176.300 -0.040 0.000 1.142 441 D CA 0.886 54.798 54.000 -0.146 0.000 0.872 441 D CB -0.143 40.542 40.800 -0.192 0.000 1.173 441 D HN 0.435 nan 8.370 nan 0.000 0.467 442 H N 1.316 120.392 119.070 0.010 0.000 3.022 442 H HA -0.142 4.413 4.556 -0.002 0.000 0.258 442 H C -0.421 174.962 175.328 0.091 0.000 1.212 442 H CA 0.833 56.903 56.048 0.036 0.000 1.126 442 H CB -1.294 28.481 29.762 0.022 0.000 1.267 442 H HN 0.548 nan 8.280 nan 0.000 0.345 443 Q N -0.622 119.316 119.800 0.231 0.000 2.553 443 Q HA 0.486 4.825 4.340 -0.002 0.000 0.293 443 Q C -2.455 173.799 176.000 0.423 0.000 1.038 443 Q CA -1.558 54.403 55.803 0.263 0.000 0.777 443 Q CB 3.341 32.211 28.738 0.220 0.000 1.487 443 Q HN 0.110 nan 8.270 nan 0.000 0.426 444 P HA 0.402 nan 4.420 nan 0.000 0.301 444 P C -0.377 176.847 177.300 -0.127 0.000 1.309 444 P CA -0.565 62.648 63.100 0.189 0.000 0.782 444 P CB 1.127 32.871 31.700 0.073 0.000 1.282 445 L N 0.352 121.270 121.223 -0.509 0.000 2.456 445 L HA 0.199 4.538 4.340 -0.002 0.000 0.257 445 L C -1.118 175.603 176.870 -0.249 0.000 1.162 445 L CA -1.689 52.807 54.840 -0.574 0.000 0.808 445 L CB -0.003 41.608 42.059 -0.747 0.000 1.136 445 L HN 0.270 nan 8.230 nan 0.000 0.466 446 P HA -0.116 nan 4.420 nan 0.000 0.217 446 P C -0.460 176.784 177.300 -0.094 0.000 1.148 446 P CA 0.997 64.037 63.100 -0.099 0.000 0.828 446 P CB 0.212 31.865 31.700 -0.077 0.000 0.783 447 S N -5.175 110.454 115.700 -0.119 0.000 2.550 447 S HA 0.313 4.782 4.470 -0.002 0.000 0.270 447 S C 0.769 175.304 174.600 -0.109 0.000 1.145 447 S CA -0.600 57.543 58.200 -0.095 0.000 0.852 447 S CB 1.034 64.188 63.200 -0.077 0.000 1.119 447 S HN -0.212 nan 8.310 nan 0.000 0.465 448 T N 1.486 115.988 114.554 -0.086 0.000 2.759 448 T HA -0.111 4.238 4.350 -0.002 0.000 0.269 448 T C 1.056 175.714 174.700 -0.069 0.000 1.042 448 T CA 1.882 63.933 62.100 -0.083 0.000 1.140 448 T CB -0.615 68.213 68.868 -0.065 0.000 0.864 448 T HN 0.695 nan 8.240 nan 0.000 0.455 449 D N 1.235 121.601 120.400 -0.058 0.000 2.123 449 D HA -0.108 4.531 4.640 -0.002 0.000 0.196 449 D C 2.351 178.643 176.300 -0.013 0.000 0.992 449 D CA 1.106 55.084 54.000 -0.037 0.000 0.833 449 D CB -0.253 40.517 40.800 -0.050 0.000 0.954 449 D HN 0.484 nan 8.370 nan 0.000 0.455 450 Q N -0.303 119.470 119.800 -0.045 0.000 2.084 450 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 450 Q C 2.245 178.228 176.000 -0.027 0.000 0.978 450 Q CA 0.645 56.435 55.803 -0.022 0.000 0.844 450 Q CB -0.127 28.556 28.738 -0.093 0.000 0.898 450 Q HN 0.186 nan 8.270 nan 0.000 0.426 451 L N 1.145 122.302 121.223 -0.110 0.000 2.046 451 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 451 L C 2.136 178.981 176.870 -0.042 0.000 1.077 451 L CA 1.890 56.652 54.840 -0.130 0.000 0.747 451 L CB -0.524 41.435 42.059 -0.167 0.000 0.896 451 L HN 0.197 nan 8.230 nan 0.000 0.432 452 E N -1.749 118.442 120.200 -0.015 0.000 2.077 452 E HA -0.309 4.040 4.350 -0.002 0.000 0.193 452 E C 2.209 178.839 176.600 0.051 0.000 0.989 452 E CA 1.562 57.968 56.400 0.011 0.000 0.800 452 E CB -0.349 29.357 29.700 0.010 0.000 0.746 452 E HN 0.634 nan 8.360 nan 0.000 0.452 453 Y N 1.043 121.316 120.300 -0.045 0.000 2.163 453 Y HA -0.156 4.392 4.550 -0.002 0.000 0.288 453 Y C 2.074 177.961 175.900 -0.022 0.000 1.136 453 Y CA 1.364 59.445 58.100 -0.032 0.000 1.147 453 Y CB -0.433 38.004 38.460 -0.038 0.000 0.987 453 Y HN 0.039 nan 8.280 nan 0.000 0.509 454 L N -0.142 121.024 121.223 -0.095 0.000 2.043 454 L HA -0.296 4.043 4.340 -0.002 0.000 0.212 454 L C 2.571 179.359 176.870 -0.136 0.000 1.075 454 L CA 1.648 56.398 54.840 -0.149 0.000 0.752 454 L CB -0.819 41.223 42.059 -0.028 0.000 0.891 454 L HN 0.460 nan 8.230 nan 0.000 0.432 455 A N -0.543 122.233 122.820 -0.074 0.000 1.877 455 A HA -0.325 3.994 4.320 -0.002 0.000 0.216 455 A C 1.905 179.448 177.584 -0.070 0.000 1.186 455 A CA 2.190 54.202 52.037 -0.042 0.000 0.620 455 A CB -0.752 18.240 19.000 -0.012 0.000 0.822 455 A HN 0.534 nan 8.150 nan 0.000 0.443 456 D N -1.241 119.096 120.400 -0.104 0.000 2.144 456 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 456 D C 2.272 178.481 176.300 -0.151 0.000 0.984 456 D CA 0.993 54.932 54.000 -0.102 0.000 0.834 456 D CB 0.041 40.789 40.800 -0.086 0.000 0.955 456 D HN 0.207 nan 8.370 nan 0.000 0.465 457 R N 0.148 120.483 120.500 -0.275 0.000 2.088 457 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 457 R C 2.458 178.685 176.300 -0.122 0.000 1.136 457 R CA 0.970 56.917 56.100 -0.255 0.000 0.926 457 R CB -1.167 28.907 30.300 -0.377 0.000 0.837 457 R HN 0.207 nan 8.270 nan 0.000 0.429 458 V N 2.058 121.916 119.914 -0.093 0.000 2.324 458 V HA -0.299 3.820 4.120 -0.002 0.000 0.250 458 V C 2.629 178.711 176.094 -0.020 0.000 1.060 458 V CA 2.064 64.341 62.300 -0.038 0.000 1.042 458 V CB -0.569 31.245 31.823 -0.015 0.000 0.650 458 V HN 0.407 nan 8.190 nan 0.000 0.450 459 K N 0.012 120.397 120.400 -0.025 0.000 2.063 459 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 459 K C 1.111 177.706 176.600 -0.008 0.000 1.048 459 K CA 1.161 57.444 56.287 -0.007 0.000 0.928 459 K CB -0.075 32.420 32.500 -0.009 0.000 0.713 459 K HN 0.487 nan 8.250 nan 0.000 0.442 475 H N 0.581 119.656 119.070 0.008 0.000 2.826 475 H HA -0.184 4.371 4.556 -0.002 0.000 0.306 475 H C -0.510 174.836 175.328 0.030 0.000 1.235 475 H CA 0.827 56.896 56.048 0.035 0.000 1.150 475 H CB -1.393 28.394 29.762 0.042 0.000 1.409 475 H HN 0.290 nan 8.280 nan 0.000 0.420 476 L N 0.648 121.905 121.223 0.058 0.000 2.319 476 L HA 0.603 4.942 4.340 -0.002 0.000 0.267 476 L C -2.001 174.890 176.870 0.035 0.000 1.011 476 L CA -2.208 52.660 54.840 0.048 0.000 0.818 476 L CB 1.812 43.883 42.059 0.019 0.000 1.316 476 L HN -0.100 nan 8.230 nan 0.000 0.432 477 P HA 0.174 nan 4.420 nan 0.000 0.281 477 P C -1.239 176.065 177.300 0.006 0.000 1.249 477 P CA -0.445 62.670 63.100 0.025 0.000 0.810 477 P CB 1.409 33.125 31.700 0.026 0.000 1.008 478 M N 3.636 123.240 119.600 0.006 0.000 2.227 478 M HA 0.437 4.916 4.480 -0.002 0.000 0.335 478 M C -1.327 174.982 176.300 0.015 0.000 1.053 478 M CA -0.890 54.416 55.300 0.009 0.000 0.973 478 M CB 0.291 32.894 32.600 0.006 0.000 1.623 478 M HN 0.303 nan 8.290 nan 0.000 0.434 479 I N 4.673 125.253 120.570 0.016 0.000 2.646 479 I HA 0.480 4.649 4.170 -0.002 0.000 0.299 479 I C -1.153 174.997 176.117 0.054 0.000 1.036 479 I CA -0.716 60.575 61.300 -0.015 0.000 1.074 479 I CB 2.311 40.296 38.000 -0.025 0.000 1.258 479 I HN 0.810 nan 8.210 nan 0.000 0.430 480 H N 2.808 121.851 119.070 -0.045 0.000 3.123 480 H HA 0.529 5.084 4.556 -0.001 0.000 0.346 480 H C -0.770 174.533 175.328 -0.041 0.000 1.138 480 H CA -1.067 54.951 56.048 -0.050 0.000 1.273 480 H CB 0.766 30.491 29.762 -0.062 0.000 1.926 480 H HN 0.706 nan 8.280 nan 0.000 0.524 481 C N 1.703 121.086 119.300 0.139 0.000 2.529 481 C HA 0.455 4.914 4.460 -0.002 0.000 0.076 481 C C 1.537 176.709 174.990 0.304 0.000 2.319 481 C CA -0.112 58.963 59.018 0.096 0.000 1.550 481 C CB -0.492 27.187 27.740 -0.102 0.000 2.479 481 C HN 0.780 nan 8.230 nan 0.000 0.351 482 L N 0.770 122.097 121.223 0.174 0.000 2.541 482 L HA 0.309 4.648 4.340 -0.002 0.000 0.187 482 L C 2.335 179.372 176.870 0.278 0.000 1.098 482 L CA 1.954 56.944 54.840 0.249 0.000 0.846 482 L CB -1.064 41.074 42.059 0.131 0.000 1.151 482 L HN 0.774 nan 8.230 nan 0.000 0.492 483 G N -1.165 107.687 108.800 0.087 0.000 2.623 483 G HA2 0.116 4.075 3.960 -0.002 0.000 0.214 483 G HA3 0.116 4.075 3.960 -0.002 0.000 0.214 483 G C 1.093 176.017 174.900 0.040 0.000 1.138 483 G CA 0.628 45.729 45.100 0.001 0.000 0.794 483 G HN 0.688 nan 8.290 nan 0.000 0.535 484 G N -0.912 107.909 108.800 0.035 0.000 2.143 484 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.248 484 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.248 484 G C 1.030 175.920 174.900 -0.018 0.000 0.991 484 G CA 1.118 46.232 45.100 0.022 0.000 0.689 484 G HN 1.468 nan 8.290 nan 0.000 0.522 485 V N -3.869 116.020 119.914 -0.042 0.000 3.250 485 V HA 0.650 4.769 4.120 -0.002 0.000 0.240 485 V C 2.140 178.214 176.094 -0.032 0.000 1.275 485 V CA 1.518 63.799 62.300 -0.033 0.000 1.206 485 V CB -0.479 31.325 31.823 -0.033 0.000 0.976 485 V HN 0.834 nan 8.190 nan 0.000 0.467 486 G N 0.902 109.657 108.800 -0.076 0.000 2.629 486 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.213 486 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.213 486 G C 1.483 176.308 174.900 -0.125 0.000 1.425 486 G CA 0.649 45.703 45.100 -0.077 0.000 0.929 486 G HN 0.394 nan 8.290 nan 0.000 0.527 487 R N -0.234 120.078 120.500 -0.313 0.000 2.119 487 R HA -0.100 4.239 4.340 -0.002 0.000 0.246 487 R C 2.815 178.879 176.300 -0.393 0.000 1.146 487 R CA 1.944 57.661 56.100 -0.638 0.000 0.962 487 R CB -0.875 28.742 30.300 -1.137 0.000 0.863 487 R HN 0.337 nan 8.270 nan 0.000 0.442 488 T N -0.175 114.239 114.554 -0.233 0.000 2.720 488 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 488 T C 1.896 176.584 174.700 -0.020 0.000 1.037 488 T CA 1.534 63.568 62.100 -0.109 0.000 1.144 488 T CB -0.559 68.268 68.868 -0.068 0.000 0.864 488 T HN 0.590 nan 8.240 nan 0.000 0.444 489 G N 1.217 110.030 108.800 0.021 0.000 2.421 489 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 489 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 489 G C 1.737 176.781 174.900 0.241 0.000 1.171 489 G CA 1.505 46.696 45.100 0.152 0.000 0.775 489 G HN 0.465 nan 8.290 nan 0.000 0.543 490 T N 1.154 115.827 114.554 0.198 0.000 2.652 490 T HA -0.245 4.104 4.350 -0.002 0.000 0.267 490 T C 2.303 177.175 174.700 0.287 0.000 1.039 490 T CA 1.783 64.045 62.100 0.270 0.000 1.153 490 T CB -0.280 68.814 68.868 0.378 0.000 0.863 490 T HN 0.229 nan 8.240 nan 0.000 0.428 491 M N 1.812 121.586 119.600 0.291 0.000 2.106 491 M HA -0.041 4.438 4.480 -0.002 0.000 0.259 491 M C 2.283 178.691 176.300 0.180 0.000 1.068 491 M CA 1.747 57.205 55.300 0.263 0.000 1.100 491 M CB -0.704 32.020 32.600 0.206 0.000 1.351 491 M HN 0.230 nan 8.290 nan 0.000 0.404 492 A N -0.455 122.470 122.820 0.176 0.000 1.898 492 A HA 0.124 4.443 4.320 -0.002 0.000 0.216 492 A C 2.366 180.132 177.584 0.303 0.000 1.181 492 A CA 1.800 53.955 52.037 0.197 0.000 0.620 492 A CB -1.404 17.642 19.000 0.078 0.000 0.819 492 A HN 0.656 nan 8.150 nan 0.000 0.442 493 A N -0.075 122.950 122.820 0.342 0.000 1.972 493 A HA 0.150 4.469 4.320 -0.002 0.000 0.219 493 A C 2.428 180.036 177.584 0.040 0.000 1.169 493 A CA 1.967 54.077 52.037 0.122 0.000 0.635 493 A CB -0.877 18.138 19.000 0.024 0.000 0.810 493 A HN 1.048 nan 8.150 nan 0.000 0.446 494 A N -0.265 122.601 122.820 0.076 0.000 2.015 494 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 494 A C 2.084 179.690 177.584 0.037 0.000 1.163 494 A CA 1.317 53.376 52.037 0.036 0.000 0.646 494 A CB -0.512 18.518 19.000 0.051 0.000 0.806 494 A HN 0.492 nan 8.150 nan 0.000 0.448 495 L N -0.763 120.503 121.223 0.071 0.000 2.093 495 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 495 L C 2.461 179.372 176.870 0.069 0.000 1.085 495 L CA 0.826 55.707 54.840 0.068 0.000 0.755 495 L CB -0.672 41.441 42.059 0.089 0.000 0.904 495 L HN 0.226 nan 8.230 nan 0.000 0.435 496 V N 0.344 120.300 119.914 0.071 0.000 2.261 496 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 496 V C 2.478 178.588 176.094 0.026 0.000 1.047 496 V CA 1.635 63.971 62.300 0.060 0.000 1.015 496 V CB -0.378 31.416 31.823 -0.047 0.000 0.642 496 V HN 0.335 nan 8.190 nan 0.000 0.446 497 L N -0.487 120.723 121.223 -0.023 0.000 2.081 497 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 497 L C 2.746 179.613 176.870 -0.006 0.000 1.080 497 L CA 1.487 56.307 54.840 -0.033 0.000 0.754 497 L CB -0.707 41.313 42.059 -0.064 0.000 0.893 497 L HN 0.278 nan 8.230 nan 0.000 0.433 498 K N -0.009 120.395 120.400 0.007 0.000 2.063 498 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 498 K C 1.603 178.219 176.600 0.027 0.000 1.048 498 K CA 1.576 57.870 56.287 0.012 0.000 0.928 498 K CB -0.312 32.197 32.500 0.015 0.000 0.713 498 K HN 0.360 nan 8.250 nan 0.000 0.442 499 D N -0.168 120.259 120.400 0.044 0.000 2.271 499 D HA -0.009 4.630 4.640 -0.002 0.000 0.206 499 D C 0.135 176.477 176.300 0.069 0.000 0.967 499 D CA 0.604 54.638 54.000 0.057 0.000 0.867 499 D CB 0.210 41.052 40.800 0.070 0.000 0.960 499 D HN 0.065 nan 8.370 nan 0.000 0.509 500 N N 0.475 119.222 118.700 0.079 0.000 2.716 500 N HA 0.087 4.827 4.740 -0.002 0.000 0.245 500 N C -2.192 173.368 175.510 0.084 0.000 1.495 500 N CA -0.762 52.350 53.050 0.104 0.000 0.759 500 N CB 2.273 40.845 38.487 0.141 0.000 1.261 500 N HN -0.031 nan 8.380 nan 0.000 0.515 501 P HA -0.165 nan 4.420 nan 0.000 0.221 501 P C 0.529 177.760 177.300 -0.115 0.000 1.141 501 P CA 1.351 64.420 63.100 -0.052 0.000 0.794 501 P CB 0.291 31.938 31.700 -0.088 0.000 0.764 502 H N -1.428 117.648 119.070 0.009 0.000 2.539 502 H HA 0.192 4.747 4.556 -0.002 0.000 0.269 502 H C 0.670 176.009 175.328 0.019 0.000 0.980 502 H CA -0.018 56.035 56.048 0.010 0.000 1.152 502 H CB -0.232 29.542 29.762 0.019 0.000 1.407 502 H HN 0.036 nan 8.280 nan 0.000 0.564 503 S N 1.652 117.423 115.700 0.119 0.000 2.593 503 S HA -0.139 4.331 4.470 -0.002 0.000 0.300 503 S C 0.593 175.209 174.600 0.026 0.000 1.267 503 S CA -0.130 58.134 58.200 0.107 0.000 1.065 503 S CB 0.015 63.241 63.200 0.043 0.000 0.807 503 S HN 0.464 nan 8.310 nan 0.000 0.499 504 N N 3.032 121.780 118.700 0.080 0.000 2.416 504 N HA 0.051 4.790 4.740 -0.002 0.000 0.265 504 N C 0.854 176.330 175.510 -0.057 0.000 1.195 504 N CA 0.027 53.101 53.050 0.039 0.000 0.943 504 N CB 0.256 38.802 38.487 0.099 0.000 1.115 504 N HN 0.579 nan 8.380 nan 0.000 0.481 505 L N 2.893 124.064 121.223 -0.087 0.000 2.275 505 L HA -0.131 4.208 4.340 -0.002 0.000 0.215 505 L C 1.649 178.577 176.870 0.096 0.000 1.119 505 L CA 0.937 55.708 54.840 -0.116 0.000 0.790 505 L CB 0.029 41.922 42.059 -0.277 0.000 0.919 505 L HN 0.491 nan 8.230 nan 0.000 0.443 506 E N -0.540 119.745 120.200 0.141 0.000 2.107 506 E HA -0.231 4.118 4.350 -0.002 0.000 0.191 506 E C 2.076 178.709 176.600 0.056 0.000 0.982 506 E CA 0.681 57.167 56.400 0.143 0.000 0.809 506 E CB 0.017 29.783 29.700 0.110 0.000 0.756 506 E HN 0.233 nan 8.360 nan 0.000 0.459 507 Q N -0.009 119.825 119.800 0.056 0.000 2.123 507 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 507 Q C 1.926 177.958 176.000 0.053 0.000 0.966 507 Q CA 0.983 56.852 55.803 0.111 0.000 0.845 507 Q CB -0.085 28.802 28.738 0.248 0.000 0.907 507 Q HN 0.170 nan 8.270 nan 0.000 0.439 508 V N 0.566 120.335 119.914 -0.241 0.000 2.287 508 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 508 V C 2.435 178.199 176.094 -0.550 0.000 1.053 508 V CA 2.250 64.134 62.300 -0.692 0.000 1.027 508 V CB -0.651 30.580 31.823 -0.987 0.000 0.646 508 V HN 0.402 nan 8.190 nan 0.000 0.447 509 R N 0.242 120.590 120.500 -0.254 0.000 2.096 509 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 509 R C 2.228 178.528 176.300 0.001 0.000 1.127 509 R CA 1.617 57.661 56.100 -0.093 0.000 0.968 509 R CB -0.399 29.877 30.300 -0.039 0.000 0.861 509 R HN 0.490 nan 8.270 nan 0.000 0.440 510 A N 0.781 123.607 122.820 0.009 0.000 1.897 510 A HA -0.128 4.191 4.320 -0.002 0.000 0.215 510 A C 1.558 179.209 177.584 0.111 0.000 1.181 510 A CA 1.673 53.743 52.037 0.055 0.000 0.620 510 A CB -0.336 18.695 19.000 0.052 0.000 0.821 510 A HN 0.355 nan 8.150 nan 0.000 0.443 511 D N -0.782 119.708 120.400 0.150 0.000 2.149 511 D HA -0.047 4.592 4.640 -0.002 0.000 0.201 511 D C 1.703 178.221 176.300 0.362 0.000 0.972 511 D CA 0.819 54.965 54.000 0.244 0.000 0.835 511 D CB -0.416 40.596 40.800 0.353 0.000 0.966 511 D HN 0.598 nan 8.370 nan 0.000 0.476 512 F N 0.977 120.986 119.950 0.098 0.000 2.102 512 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 512 F C 2.583 178.411 175.800 0.047 0.000 1.105 512 F CA 0.536 58.577 58.000 0.069 0.000 1.239 512 F CB 0.021 39.052 39.000 0.052 0.000 0.991 512 F HN -0.139 nan 8.300 nan 0.000 0.474 513 R N 0.332 120.976 120.500 0.241 0.000 2.105 513 R HA -0.174 4.165 4.340 -0.002 0.000 0.239 513 R C 1.324 177.683 176.300 0.098 0.000 1.135 513 R CA 1.607 57.783 56.100 0.127 0.000 0.967 513 R CB -0.453 29.896 30.300 0.082 0.000 0.861 513 R HN 0.220 nan 8.270 nan 0.000 0.442 514 D N -0.444 120.022 120.400 0.111 0.000 2.371 514 D HA -0.026 4.613 4.640 -0.002 0.000 0.221 514 D C 1.103 177.451 176.300 0.080 0.000 0.986 514 D CA 0.862 54.913 54.000 0.085 0.000 0.899 514 D CB 0.238 41.090 40.800 0.087 0.000 0.902 514 D HN 0.076 nan 8.370 nan 0.000 0.530 515 S N -0.698 115.058 115.700 0.094 0.000 2.497 515 S HA 0.159 4.628 4.470 -0.002 0.000 0.218 515 S C 1.645 176.259 174.600 0.022 0.000 1.023 515 S CA -0.143 58.093 58.200 0.059 0.000 0.913 515 S CB 1.494 64.731 63.200 0.063 0.000 0.800 515 S HN 0.163 nan 8.310 nan 0.000 0.505 516 R N 1.107 121.623 120.500 0.025 0.000 4.142 516 R HA 0.211 4.550 4.340 -0.002 0.000 0.135 516 R C -1.104 175.207 176.300 0.017 0.000 0.823 516 R CA 0.789 56.893 56.100 0.007 0.000 0.963 516 R CB 0.392 30.682 30.300 -0.017 0.000 1.474 516 R HN 0.431 nan 8.270 nan 0.000 0.460 517 N N -1.648 117.067 118.700 0.025 0.000 3.355 517 N HA 0.079 4.818 4.740 -0.002 0.000 0.238 517 N C -1.260 174.266 175.510 0.027 0.000 1.466 517 N CA -0.716 52.347 53.050 0.022 0.000 0.882 517 N CB -0.028 38.465 38.487 0.010 0.000 1.406 517 N HN -0.009 nan 8.380 nan 0.000 0.500 518 N N -0.330 118.379 118.700 0.016 0.000 2.571 518 N HA 0.011 4.750 4.740 -0.002 0.000 0.189 518 N C 0.278 175.791 175.510 0.005 0.000 1.154 518 N CA 0.364 53.422 53.050 0.012 0.000 0.907 518 N CB -0.155 38.334 38.487 0.003 0.000 0.977 518 N HN 0.428 nan 8.380 nan 0.000 0.449 519 R N -0.240 120.262 120.500 0.003 0.000 2.317 519 R HA 0.196 4.535 4.340 -0.002 0.000 0.208 519 R C 0.136 176.443 176.300 0.012 0.000 0.914 519 R CA -0.130 55.968 56.100 -0.004 0.000 1.060 519 R CB 0.195 30.483 30.300 -0.020 0.000 1.015 519 R HN 0.103 nan 8.270 nan 0.000 0.498 520 M N 1.247 120.869 119.600 0.036 0.000 2.284 520 M HA -0.035 4.444 4.480 -0.002 0.000 0.351 520 M C 0.834 177.183 176.300 0.081 0.000 1.443 520 M CA 0.724 56.068 55.300 0.073 0.000 1.031 520 M CB -0.249 32.432 32.600 0.134 0.000 1.893 520 M HN 0.171 nan 8.290 nan 0.000 0.456 521 L N 2.349 123.625 121.223 0.088 0.000 3.608 521 L HA -0.283 4.056 4.340 -0.002 0.000 0.422 521 L C 1.500 178.391 176.870 0.034 0.000 1.260 521 L CA 0.668 55.566 54.840 0.097 0.000 0.889 521 L CB -1.221 40.927 42.059 0.148 0.000 1.821 521 L HN 0.838 nan 8.230 nan 0.000 0.884 522 E N -1.640 118.575 120.200 0.025 0.000 2.358 522 E HA -0.041 4.308 4.350 -0.002 0.000 0.195 522 E C 0.159 176.774 176.600 0.025 0.000 1.010 522 E CA 0.294 56.697 56.400 0.005 0.000 0.856 522 E CB 0.174 29.878 29.700 0.005 0.000 0.795 522 E HN 0.509 nan 8.360 nan 0.000 0.504 523 D N 1.347 121.787 120.400 0.067 0.000 2.316 523 D HA 0.155 4.794 4.640 -0.002 0.000 0.245 523 D C 0.619 176.982 176.300 0.105 0.000 1.171 523 D CA 0.299 54.358 54.000 0.098 0.000 0.856 523 D CB 1.766 42.650 40.800 0.141 0.000 1.090 523 D HN 0.209 nan 8.370 nan 0.000 0.476 524 A N 2.922 125.789 122.820 0.079 0.000 1.883 524 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 524 A C 2.196 179.869 177.584 0.149 0.000 1.186 524 A CA 2.028 54.121 52.037 0.093 0.000 0.624 524 A CB -0.510 18.523 19.000 0.055 0.000 0.822 524 A HN 0.595 nan 8.150 nan 0.000 0.444 525 S N -0.214 115.563 115.700 0.128 0.000 2.400 525 S HA -0.274 4.195 4.470 -0.002 0.000 0.232 525 S C 1.828 176.521 174.600 0.154 0.000 1.025 525 S CA 1.574 59.850 58.200 0.127 0.000 0.993 525 S CB -0.585 62.683 63.200 0.114 0.000 0.808 525 S HN 0.729 nan 8.310 nan 0.000 0.478 526 Q N -0.591 119.328 119.800 0.199 0.000 2.245 526 Q HA 0.135 4.474 4.340 -0.002 0.000 0.201 526 Q C 1.728 177.859 176.000 0.219 0.000 0.955 526 Q CA 0.933 56.872 55.803 0.228 0.000 0.870 526 Q CB -0.300 28.613 28.738 0.291 0.000 0.945 526 Q HN 0.638 nan 8.270 nan 0.000 0.461 527 F N 0.784 120.772 119.950 0.065 0.000 2.293 527 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 527 F C 1.843 177.654 175.800 0.019 0.000 1.086 527 F CA 0.676 58.697 58.000 0.034 0.000 1.375 527 F CB 0.133 39.145 39.000 0.021 0.000 1.045 527 F HN -0.201 nan 8.300 nan 0.000 0.516 528 V N -0.020 119.972 119.914 0.129 0.000 2.307 528 V HA -0.322 3.797 4.120 -0.002 0.000 0.245 528 V C 2.342 178.413 176.094 -0.039 0.000 1.045 528 V CA 2.166 64.486 62.300 0.033 0.000 1.024 528 V CB -0.895 30.968 31.823 0.066 0.000 0.651 528 V HN 0.363 nan 8.190 nan 0.000 0.449 529 Q N -0.385 119.408 119.800 -0.011 0.000 2.170 529 Q HA -0.176 4.163 4.340 -0.002 0.000 0.203 529 Q C 2.169 178.119 176.000 -0.083 0.000 0.976 529 Q CA 1.602 57.381 55.803 -0.040 0.000 0.858 529 Q CB -0.147 28.577 28.738 -0.023 0.000 0.907 529 Q HN 0.619 nan 8.270 nan 0.000 0.433 530 L N 0.078 121.230 121.223 -0.120 0.000 2.056 530 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 530 L C 2.352 179.085 176.870 -0.230 0.000 1.078 530 L CA 1.261 55.994 54.840 -0.179 0.000 0.749 530 L CB -0.255 41.654 42.059 -0.251 0.000 0.901 530 L HN 0.133 nan 8.230 nan 0.000 0.433 531 K N -0.128 120.098 120.400 -0.291 0.000 2.211 531 K HA -0.106 4.213 4.320 -0.002 0.000 0.203 531 K C 2.097 178.610 176.600 -0.146 0.000 1.050 531 K CA 1.111 57.254 56.287 -0.241 0.000 0.945 531 K CB -0.117 32.239 32.500 -0.240 0.000 0.732 531 K HN 0.284 nan 8.250 nan 0.000 0.451 532 A N 1.261 124.011 122.820 -0.117 0.000 1.968 532 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 532 A C 2.031 179.564 177.584 -0.084 0.000 1.169 532 A CA 0.953 52.939 52.037 -0.084 0.000 0.638 532 A CB -0.309 18.651 19.000 -0.066 0.000 0.812 532 A HN 0.258 nan 8.150 nan 0.000 0.446 533 M N -0.779 118.764 119.600 -0.094 0.000 2.200 533 M HA -0.175 4.304 4.480 -0.002 0.000 0.265 533 M C 2.323 178.568 176.300 -0.091 0.000 1.066 533 M CA 2.044 57.293 55.300 -0.084 0.000 1.127 533 M CB -0.165 32.386 32.600 -0.081 0.000 1.379 533 M HN 0.630 nan 8.290 nan 0.000 0.420 534 Q N 0.192 119.923 119.800 -0.115 0.000 1.993 534 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 534 Q C 1.937 177.865 176.000 -0.120 0.000 0.984 534 Q CA 2.255 57.981 55.803 -0.127 0.000 0.837 534 Q CB -0.284 28.364 28.738 -0.150 0.000 0.902 534 Q HN 0.625 nan 8.270 nan 0.000 0.423 535 A N 0.763 123.520 122.820 -0.105 0.000 1.883 535 A HA -0.317 4.002 4.320 -0.002 0.000 0.217 535 A C 2.050 179.589 177.584 -0.074 0.000 1.186 535 A CA 1.940 53.925 52.037 -0.087 0.000 0.624 535 A CB -1.004 17.954 19.000 -0.069 0.000 0.822 535 A HN 0.680 nan 8.150 nan 0.000 0.444 536 Q N -1.160 118.600 119.800 -0.066 0.000 2.124 536 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 536 Q C 1.929 177.898 176.000 -0.053 0.000 0.977 536 Q CA 1.661 57.432 55.803 -0.053 0.000 0.850 536 Q CB -0.213 28.496 28.738 -0.049 0.000 0.901 536 Q HN 0.508 nan 8.270 nan 0.000 0.429 537 L N 0.286 121.470 121.223 -0.064 0.000 2.141 537 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 537 L C 1.839 178.666 176.870 -0.071 0.000 1.094 537 L CA 1.367 56.171 54.840 -0.061 0.000 0.763 537 L CB -0.128 41.890 42.059 -0.068 0.000 0.908 537 L HN 0.292 nan 8.230 nan 0.000 0.437 538 L N -1.448 119.714 121.223 -0.101 0.000 2.552 538 L HA 0.001 4.340 4.340 -0.002 0.000 0.227 538 L C 1.064 177.900 176.870 -0.057 0.000 1.146 538 L CA -0.259 54.514 54.840 -0.112 0.000 0.858 538 L CB -0.251 41.696 42.059 -0.186 0.000 0.969 538 L HN 0.320 nan 8.230 nan 0.000 0.451 539 M N 0.000 119.572 119.600 -0.046 0.000 2.572 539 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 539 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 539 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 539 M HN 0.000 nan 8.290 nan 0.000 0.411