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 1ytw_1_A DATA FIRST_RESID 186 DATA SEQUENCE VSPYGPEARA ELSSRLTTLR NTLAPATNDP RYLQACGGEK LNRFRDIQCR DATA SEQUENCE RQTAVRADLN ANYIQVGNTR TIACQYPLQS QLESHFRMLA ENRTPVLAVL DATA SEQUENCE ASSSEIANQR FGMPDYFRQS GTYGSITVES KMTQQVGLGD GIMADMYTLT DATA SEQUENCE IREAGQKTIS VPVVHVGNWP DQTAVSSEVT KALASLVDQT AETKRNMYES DATA SEQUENCE KGSSAVADDS KLRPVIHCRA GVGRTAQLIG AMCMNDSRNS QLSVEDMVSQ DATA SEQUENCE MRVQRNGIMV QKDEQLDVLI KLAEGQGRPL LNS 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 186 V HA 0.000 nan 4.120 nan 0.000 0.244 186 V C 0.000 176.076 176.094 -0.029 0.000 1.182 186 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 186 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 187 S N 5.477 121.170 115.700 -0.013 0.000 2.537 187 S HA 0.285 4.755 4.470 0.000 0.000 0.286 187 S C -1.063 173.482 174.600 -0.093 0.000 1.299 187 S CA -0.455 57.738 58.200 -0.010 0.000 1.067 187 S CB 1.234 64.470 63.200 0.060 0.000 0.864 187 S HN 0.624 nan 8.310 nan 0.000 0.494 188 P HA 0.019 nan 4.420 nan 0.000 0.236 188 P C -0.545 176.357 177.300 -0.664 0.000 1.172 188 P CA 0.962 63.767 63.100 -0.492 0.000 0.759 188 P CB -0.035 31.232 31.700 -0.722 0.000 0.843 189 Y N -2.065 118.237 120.300 0.003 0.000 2.682 189 Y HA 0.425 4.975 4.550 -0.000 0.000 0.251 189 Y C 1.608 177.510 175.900 0.003 0.000 1.172 189 Y CA -0.755 57.347 58.100 0.004 0.000 1.186 189 Y CB -0.185 38.277 38.460 0.003 0.000 1.216 189 Y HN -0.172 nan 8.280 nan 0.000 0.540 190 G N 1.541 110.385 108.800 0.073 0.000 2.588 190 G HA2 0.180 4.140 3.960 0.000 0.000 0.281 190 G HA3 0.180 4.140 3.960 0.000 0.000 0.281 190 G C -1.263 173.659 174.900 0.037 0.000 1.236 190 G CA -1.111 44.020 45.100 0.053 0.000 0.969 190 G HN -0.050 nan 8.290 nan 0.000 0.504 191 P HA -0.164 nan 4.420 nan 0.000 0.215 191 P C 1.073 178.380 177.300 0.013 0.000 1.157 191 P CA 1.536 64.648 63.100 0.021 0.000 0.874 191 P CB 0.280 31.990 31.700 0.016 0.000 0.790 192 E N 0.597 120.801 120.200 0.006 0.000 2.023 192 E HA -0.148 4.202 4.350 0.000 0.000 0.196 192 E C 2.420 179.016 176.600 -0.006 0.000 1.003 192 E CA 1.911 58.310 56.400 -0.001 0.000 0.809 192 E CB -1.362 28.334 29.700 -0.007 0.000 0.755 192 E HN 0.234 nan 8.360 nan 0.000 0.449 193 A N 0.812 123.624 122.820 -0.014 0.000 1.933 193 A HA -0.190 4.130 4.320 0.000 0.000 0.218 193 A C 2.046 179.626 177.584 -0.006 0.000 1.175 193 A CA 1.703 53.724 52.037 -0.026 0.000 0.628 193 A CB -0.419 18.542 19.000 -0.064 0.000 0.814 193 A HN 0.102 nan 8.150 nan 0.000 0.444 194 R N -0.353 120.154 120.500 0.013 0.000 2.148 194 R HA 0.074 4.414 4.340 0.000 0.000 0.223 194 R C 2.347 178.657 176.300 0.018 0.000 1.088 194 R CA 0.972 57.089 56.100 0.027 0.000 0.985 194 R CB -0.421 29.904 30.300 0.042 0.000 0.880 194 R HN 0.482 nan 8.270 nan 0.000 0.451 195 A N 1.191 124.018 122.820 0.012 0.000 1.933 195 A HA -0.217 4.103 4.320 0.000 0.000 0.218 195 A C 2.068 179.656 177.584 0.006 0.000 1.175 195 A CA 1.636 53.678 52.037 0.009 0.000 0.628 195 A CB -0.273 18.731 19.000 0.006 0.000 0.814 195 A HN 0.257 nan 8.150 nan 0.000 0.444 196 E N -0.228 119.973 120.200 0.002 0.000 2.046 196 E HA -0.139 4.211 4.350 0.000 0.000 0.190 196 E C 1.802 178.404 176.600 0.004 0.000 0.982 196 E CA 1.173 57.573 56.400 -0.000 0.000 0.800 196 E CB -0.445 29.250 29.700 -0.007 0.000 0.756 196 E HN 0.369 nan 8.360 nan 0.000 0.449 197 L N 0.353 121.580 121.223 0.007 0.000 2.043 197 L HA -0.185 4.155 4.340 0.000 0.000 0.212 197 L C 2.160 179.039 176.870 0.016 0.000 1.075 197 L CA 2.182 57.030 54.840 0.014 0.000 0.752 197 L CB -0.828 41.245 42.059 0.022 0.000 0.891 197 L HN 0.081 nan 8.230 nan 0.000 0.432 198 S N -1.288 114.421 115.700 0.016 0.000 2.368 198 S HA -0.189 4.281 4.470 0.000 0.000 0.224 198 S C 2.071 176.679 174.600 0.012 0.000 1.029 198 S CA 1.272 59.481 58.200 0.015 0.000 0.988 198 S CB -0.433 62.776 63.200 0.015 0.000 0.838 198 S HN 0.651 nan 8.310 nan 0.000 0.462 199 S N 1.407 117.113 115.700 0.010 0.000 2.359 199 S HA -0.188 4.282 4.470 0.000 0.000 0.223 199 S C 1.998 176.604 174.600 0.009 0.000 1.039 199 S CA 1.397 59.601 58.200 0.008 0.000 1.042 199 S CB -0.194 63.009 63.200 0.005 0.000 0.915 199 S HN 0.444 nan 8.310 nan 0.000 0.439 200 R N 0.227 120.732 120.500 0.009 0.000 2.073 200 R HA 0.050 4.390 4.340 0.000 0.000 0.234 200 R C 2.445 178.753 176.300 0.013 0.000 1.134 200 R CA 1.644 57.750 56.100 0.010 0.000 0.952 200 R CB -0.502 29.803 30.300 0.009 0.000 0.850 200 R HN 0.408 nan 8.270 nan 0.000 0.433 201 L N -0.070 121.162 121.223 0.015 0.000 2.141 201 L HA -0.124 4.216 4.340 0.000 0.000 0.209 201 L C 2.171 179.051 176.870 0.017 0.000 1.094 201 L CA 1.149 56.000 54.840 0.018 0.000 0.763 201 L CB -0.524 41.547 42.059 0.020 0.000 0.908 201 L HN 0.255 nan 8.230 nan 0.000 0.437 202 T N -1.432 113.130 114.554 0.014 0.000 2.812 202 T HA -0.144 4.206 4.350 0.000 0.000 0.264 202 T C 1.939 176.647 174.700 0.013 0.000 1.042 202 T CA 1.723 63.831 62.100 0.012 0.000 1.140 202 T CB -0.215 68.658 68.868 0.010 0.000 0.870 202 T HN 0.293 nan 8.240 nan 0.000 0.445 203 T N 2.523 117.084 114.554 0.013 0.000 2.684 203 T HA -0.075 4.275 4.350 0.000 0.000 0.267 203 T C 1.896 176.607 174.700 0.017 0.000 1.036 203 T CA 0.985 63.093 62.100 0.013 0.000 1.148 203 T CB -0.506 68.369 68.868 0.011 0.000 0.863 203 T HN 0.106 nan 8.240 nan 0.000 0.436 204 L N 1.289 122.523 121.223 0.019 0.000 2.012 204 L HA -0.031 4.309 4.340 0.000 0.000 0.210 204 L C 2.536 179.425 176.870 0.031 0.000 1.073 204 L CA 1.870 56.725 54.840 0.024 0.000 0.748 204 L CB -0.515 41.558 42.059 0.024 0.000 0.891 204 L HN 0.103 nan 8.230 nan 0.000 0.431 205 R N -0.613 119.904 120.500 0.027 0.000 2.081 205 R HA -0.175 4.165 4.340 0.000 0.000 0.235 205 R C 2.034 178.351 176.300 0.029 0.000 1.131 205 R CA 1.809 57.926 56.100 0.029 0.000 0.960 205 R CB -0.327 29.984 30.300 0.018 0.000 0.856 205 R HN 0.440 nan 8.270 nan 0.000 0.436 206 N N -0.364 118.350 118.700 0.023 0.000 2.120 206 N HA -0.113 4.627 4.740 0.000 0.000 0.188 206 N C 1.542 177.071 175.510 0.031 0.000 1.024 206 N CA 1.969 55.032 53.050 0.021 0.000 0.852 206 N CB -0.559 37.937 38.487 0.015 0.000 1.003 206 N HN 0.262 nan 8.380 nan 0.000 0.424 207 T N 1.414 115.989 114.554 0.035 0.000 2.867 207 T HA 0.039 4.389 4.350 0.000 0.000 0.268 207 T C 1.858 176.599 174.700 0.068 0.000 1.057 207 T CA 0.591 62.716 62.100 0.041 0.000 1.136 207 T CB -0.061 68.826 68.868 0.032 0.000 0.874 207 T HN 0.163 nan 8.240 nan 0.000 0.466 208 L N 0.736 122.011 121.223 0.085 0.000 2.554 208 L HA 0.299 4.639 4.340 0.000 0.000 0.226 208 L C 1.338 178.327 176.870 0.198 0.000 1.137 208 L CA -0.573 54.363 54.840 0.159 0.000 0.863 208 L CB -0.536 41.619 42.059 0.161 0.000 0.985 208 L HN 0.104 nan 8.230 nan 0.000 0.451 209 A N 2.130 125.004 122.820 0.090 0.000 2.567 209 A HA 0.153 4.473 4.320 0.000 0.000 0.240 209 A C -1.961 175.644 177.584 0.035 0.000 1.053 209 A CA -0.743 51.309 52.037 0.024 0.000 0.755 209 A CB -0.684 18.323 19.000 0.011 0.000 0.978 209 A HN 0.024 nan 8.150 nan 0.000 0.507 210 P HA 0.362 nan 4.420 nan 0.000 0.276 210 P C -0.212 177.088 177.300 -0.001 0.000 1.230 210 P CA 0.147 63.190 63.100 -0.095 0.000 0.776 210 P CB 1.177 32.635 31.700 -0.404 0.000 0.888 211 A N 3.173 126.035 122.820 0.070 0.000 2.256 211 A HA 0.534 4.854 4.320 0.000 0.000 0.318 211 A C 0.191 177.799 177.584 0.039 0.000 1.103 211 A CA -0.447 51.618 52.037 0.047 0.000 0.860 211 A CB -0.138 18.897 19.000 0.058 0.000 1.182 211 A HN 0.501 nan 8.150 nan 0.000 0.501 212 T N 1.811 116.381 114.554 0.025 0.000 2.867 212 T HA 0.186 4.536 4.350 0.000 0.000 0.297 212 T C 0.426 175.144 174.700 0.031 0.000 0.989 212 T CA 1.001 63.113 62.100 0.020 0.000 1.159 212 T CB -0.527 68.348 68.868 0.013 0.000 0.928 212 T HN 0.723 nan 8.240 nan 0.000 0.538 213 N N 1.262 119.982 118.700 0.032 0.000 2.710 213 N HA -0.178 4.562 4.740 0.000 0.000 0.249 213 N C -0.455 175.089 175.510 0.058 0.000 1.059 213 N CA 0.362 53.435 53.050 0.039 0.000 0.720 213 N CB -0.684 37.818 38.487 0.025 0.000 0.983 213 N HN 0.665 nan 8.380 nan 0.000 0.544 214 D N 0.476 120.931 120.400 0.092 0.000 2.487 214 D HA -0.023 4.617 4.640 0.000 0.000 0.243 214 D C -0.897 175.466 176.300 0.105 0.000 1.154 214 D CA -1.373 52.703 54.000 0.128 0.000 0.876 214 D CB 0.905 41.864 40.800 0.265 0.000 1.161 214 D HN 0.186 nan 8.370 nan 0.000 0.478 215 P HA -0.044 nan 4.420 nan 0.000 0.229 215 P C 0.959 178.237 177.300 -0.037 0.000 1.160 215 P CA 0.540 63.647 63.100 0.011 0.000 0.777 215 P CB 0.399 32.099 31.700 -0.001 0.000 0.814 216 R N -1.676 118.765 120.500 -0.098 0.000 2.236 216 R HA 0.031 4.371 4.340 0.000 0.000 0.208 216 R C 0.331 176.368 176.300 -0.439 0.000 1.036 216 R CA 0.716 56.634 56.100 -0.303 0.000 1.001 216 R CB -0.232 29.775 30.300 -0.489 0.000 0.896 216 R HN 0.277 nan 8.270 nan 0.000 0.464 217 Y N -0.281 120.021 120.300 0.003 0.000 2.468 217 Y HA 0.240 4.790 4.550 -0.000 0.000 0.342 217 Y C -0.050 175.849 175.900 -0.002 0.000 1.021 217 Y CA -1.673 56.428 58.100 0.002 0.000 1.079 217 Y CB 0.971 39.432 38.460 0.002 0.000 1.226 217 Y HN -0.185 nan 8.280 nan 0.000 0.460 218 L N 3.661 124.983 121.223 0.165 0.000 2.453 218 L HA 0.164 4.504 4.340 0.000 0.000 0.272 218 L C -0.544 176.368 176.870 0.071 0.000 1.182 218 L CA -0.070 54.820 54.840 0.082 0.000 0.858 218 L CB 0.165 42.257 42.059 0.055 0.000 1.120 218 L HN 0.539 nan 8.230 nan 0.000 0.474 219 Q N 3.883 123.708 119.800 0.043 0.000 2.312 219 Q HA 0.548 4.888 4.340 0.000 0.000 0.263 219 Q C -0.443 175.562 176.000 0.009 0.000 0.995 219 Q CA -0.716 55.103 55.803 0.027 0.000 0.853 219 Q CB 1.639 30.393 28.738 0.026 0.000 1.300 219 Q HN 0.790 nan 8.270 nan 0.000 0.448 220 A N 1.321 124.140 122.820 -0.001 0.000 2.524 220 A HA 0.115 4.435 4.320 0.000 0.000 0.250 220 A C 0.066 177.646 177.584 -0.008 0.000 1.078 220 A CA -0.197 51.833 52.037 -0.011 0.000 0.761 220 A CB -0.024 18.965 19.000 -0.019 0.000 1.012 220 A HN 0.770 nan 8.150 nan 0.000 0.500 221 C N 3.098 122.393 119.300 -0.009 0.000 2.347 221 C HA 0.568 5.028 4.460 0.000 0.000 0.353 221 C C 1.609 176.594 174.990 -0.009 0.000 1.273 221 C CA 0.753 59.767 59.018 -0.007 0.000 1.861 221 C CB -0.910 26.826 27.740 -0.006 0.000 2.420 221 C HN 2.000 nan 8.230 nan 0.000 0.542 222 G N 4.086 112.882 108.800 -0.007 0.000 2.269 222 G HA2 0.031 3.991 3.960 0.000 0.000 0.277 222 G HA3 0.031 3.991 3.960 0.000 0.000 0.277 222 G C 1.097 175.992 174.900 -0.009 0.000 1.008 222 G CA 1.337 46.433 45.100 -0.007 0.000 0.774 222 G HN 2.325 nan 8.290 nan 0.000 0.511 223 G N -1.543 107.251 108.800 -0.012 0.000 3.031 223 G HA2 -0.167 3.793 3.960 0.000 0.000 0.198 223 G HA3 -0.167 3.793 3.960 0.000 0.000 0.198 223 G C 0.143 175.032 174.900 -0.019 0.000 1.242 223 G CA 0.313 45.405 45.100 -0.013 0.000 0.878 223 G HN 0.771 nan 8.290 nan 0.000 0.493 224 E N 1.954 122.143 120.200 -0.019 0.000 2.452 224 E HA 0.184 4.534 4.350 0.000 0.000 0.261 224 E C 0.350 176.930 176.600 -0.034 0.000 0.987 224 E CA 0.133 56.517 56.400 -0.026 0.000 0.926 224 E CB 1.167 30.852 29.700 -0.025 0.000 0.934 224 E HN 0.486 nan 8.360 nan 0.000 0.452 225 K N 2.479 122.853 120.400 -0.043 0.000 2.350 225 K HA -0.001 4.319 4.320 0.000 0.000 0.279 225 K C 0.844 177.405 176.600 -0.066 0.000 1.027 225 K CA -0.196 56.058 56.287 -0.056 0.000 0.969 225 K CB 0.495 32.955 32.500 -0.068 0.000 0.954 225 K HN 0.301 nan 8.250 nan 0.000 0.474 226 L N 3.978 125.163 121.223 -0.064 0.000 2.349 226 L HA 0.221 4.561 4.340 0.000 0.000 0.200 226 L C -0.269 176.547 176.870 -0.089 0.000 1.064 226 L CA 0.856 55.656 54.840 -0.067 0.000 0.821 226 L CB 0.055 42.087 42.059 -0.045 0.000 1.027 226 L HN 0.550 nan 8.230 nan 0.000 0.476 227 N N 0.506 119.151 118.700 -0.092 0.000 2.479 227 N HA 0.174 4.914 4.740 0.000 0.000 0.285 227 N C 0.399 175.788 175.510 -0.203 0.000 1.075 227 N CA -0.140 52.840 53.050 -0.116 0.000 0.967 227 N CB 1.738 40.178 38.487 -0.078 0.000 1.137 227 N HN 0.140 nan 8.380 nan 0.000 0.472 228 R N 1.177 121.490 120.500 -0.311 0.000 2.090 228 R HA 0.101 4.441 4.340 0.000 0.000 0.228 228 R C -0.370 175.333 176.300 -0.995 0.000 1.110 228 R CA 1.277 56.988 56.100 -0.647 0.000 0.973 228 R CB 0.210 30.081 30.300 -0.716 0.000 0.869 228 R HN 0.436 nan 8.270 nan 0.000 0.440 229 F N 0.237 120.148 119.950 -0.065 0.000 2.539 229 F HA 0.384 4.912 4.527 0.000 0.000 0.328 229 F C 0.585 176.343 175.800 -0.070 0.000 1.148 229 F CA -1.144 56.816 58.000 -0.067 0.000 0.940 229 F CB 1.709 40.664 39.000 -0.075 0.000 1.194 229 F HN -0.154 nan 8.300 nan 0.000 0.438 230 R N 0.366 120.900 120.500 0.056 0.000 2.226 230 R HA -0.181 4.159 4.340 0.000 0.000 0.246 230 R C 0.692 176.988 176.300 -0.008 0.000 1.161 230 R CA 1.772 57.875 56.100 0.005 0.000 0.997 230 R CB -0.413 29.886 30.300 -0.002 0.000 0.870 230 R HN 0.649 nan 8.270 nan 0.000 0.465 231 D N 0.409 120.821 120.400 0.021 0.000 2.349 231 D HA -0.008 4.632 4.640 0.000 0.000 0.214 231 D C 0.302 176.564 176.300 -0.063 0.000 1.063 231 D CA 0.065 54.043 54.000 -0.037 0.000 0.847 231 D CB 0.250 41.029 40.800 -0.034 0.000 0.933 231 D HN 0.074 nan 8.370 nan 0.000 0.513 232 I N 2.207 122.775 120.570 -0.003 0.000 2.377 232 I HA 0.253 4.423 4.170 0.000 0.000 0.282 232 I C 0.239 176.328 176.117 -0.046 0.000 1.091 232 I CA -0.468 60.828 61.300 -0.006 0.000 1.207 232 I CB 0.211 38.279 38.000 0.114 0.000 1.429 232 I HN -0.099 nan 8.210 nan 0.000 0.491 233 Q N 2.628 122.326 119.800 -0.170 0.000 2.169 233 Q HA 0.442 4.782 4.340 0.000 0.000 0.234 233 Q C -0.392 175.613 176.000 0.009 0.000 0.980 233 Q CA -0.483 55.212 55.803 -0.179 0.000 0.941 233 Q CB 2.753 31.241 28.738 -0.416 0.000 1.199 233 Q HN 0.637 nan 8.270 nan 0.000 0.496 234 C N 1.478 120.868 119.300 0.150 0.000 2.301 234 C HA 0.465 4.925 4.460 0.000 0.000 0.323 234 C C -0.248 174.917 174.990 0.292 0.000 1.265 234 C CA -0.653 58.483 59.018 0.198 0.000 1.503 234 C CB 0.075 27.861 27.740 0.077 0.000 2.195 234 C HN 0.761 nan 8.230 nan 0.000 0.477 235 R N 3.892 124.525 120.500 0.221 0.000 2.501 235 R HA 0.022 4.362 4.340 0.000 0.000 0.319 235 R C 1.698 177.995 176.300 -0.005 0.000 0.913 235 R CA 0.487 56.579 56.100 -0.014 0.000 1.104 235 R CB 0.087 30.363 30.300 -0.040 0.000 0.901 235 R HN 0.807 nan 8.270 nan 0.000 0.407 236 R N 3.304 123.779 120.500 -0.041 0.000 2.091 236 R HA -0.186 4.154 4.340 0.000 0.000 0.238 236 R C 1.109 177.408 176.300 -0.001 0.000 1.136 236 R CA 2.040 58.135 56.100 -0.008 0.000 0.959 236 R CB -0.183 30.107 30.300 -0.017 0.000 0.856 236 R HN 0.787 nan 8.270 nan 0.000 0.437 237 Q N -0.859 118.927 119.800 -0.022 0.000 2.197 237 Q HA -0.137 4.203 4.340 0.000 0.000 0.207 237 Q C 0.933 176.956 176.000 0.038 0.000 0.984 237 Q CA 2.156 57.957 55.803 -0.004 0.000 0.869 237 Q CB 0.029 28.751 28.738 -0.027 0.000 0.906 237 Q HN 0.522 nan 8.270 nan 0.000 0.426 238 T N -3.760 110.831 114.554 0.062 0.000 3.200 238 T HA 0.558 4.908 4.350 0.000 0.000 0.284 238 T C 0.128 174.917 174.700 0.148 0.000 1.009 238 T CA -0.080 62.107 62.100 0.146 0.000 0.907 238 T CB 0.613 69.555 68.868 0.123 0.000 1.120 238 T HN 0.178 nan 8.240 nan 0.000 0.534 239 A N 1.031 123.900 122.820 0.080 0.000 2.511 239 A HA 0.511 4.831 4.320 0.000 0.000 0.242 239 A C 1.438 179.022 177.584 -0.000 0.000 1.069 239 A CA -0.325 51.722 52.037 0.018 0.000 0.763 239 A CB 0.198 19.209 19.000 0.019 0.000 1.001 239 A HN 0.270 nan 8.150 nan 0.000 0.498 240 V N 3.370 123.177 119.914 -0.180 0.000 2.379 240 V HA 0.028 4.148 4.120 0.000 0.000 0.243 240 V C 1.282 177.315 176.094 -0.101 0.000 1.035 240 V CA 1.497 63.599 62.300 -0.331 0.000 1.035 240 V CB -0.539 30.941 31.823 -0.570 0.000 0.673 240 V HN 0.820 nan 8.190 nan 0.000 0.457 241 R N -1.536 118.910 120.500 -0.090 0.000 2.744 241 R HA 0.608 4.948 4.340 0.000 0.000 0.279 241 R C 0.720 176.999 176.300 -0.034 0.000 0.977 241 R CA 0.135 56.206 56.100 -0.049 0.000 0.906 241 R CB 1.728 31.990 30.300 -0.064 0.000 1.197 241 R HN 0.182 nan 8.270 nan 0.000 0.463 242 A N 1.231 124.040 122.820 -0.018 0.000 2.125 242 A HA -0.151 4.169 4.320 0.000 0.000 0.219 242 A C 0.704 178.276 177.584 -0.019 0.000 1.156 242 A CA 1.719 53.749 52.037 -0.012 0.000 0.671 242 A CB -0.248 18.749 19.000 -0.005 0.000 0.794 242 A HN 0.768 nan 8.150 nan 0.000 0.459 243 D N -1.500 118.882 120.400 -0.030 0.000 2.593 243 D HA 0.399 5.039 4.640 0.000 0.000 0.241 243 D C -0.205 176.062 176.300 -0.055 0.000 1.257 243 D CA -0.120 53.858 54.000 -0.037 0.000 0.828 243 D CB -0.360 40.420 40.800 -0.033 0.000 1.049 243 D HN 0.321 nan 8.370 nan 0.000 0.490 244 L N -0.361 120.827 121.223 -0.059 0.000 2.424 244 L HA 0.383 4.723 4.340 0.000 0.000 0.258 244 L C -0.471 176.358 176.870 -0.069 0.000 0.995 244 L CA -0.986 53.807 54.840 -0.078 0.000 0.821 244 L CB 2.494 44.503 42.059 -0.084 0.000 1.383 244 L HN -0.076 nan 8.230 nan 0.000 0.410 245 N N 2.008 120.660 118.700 -0.079 0.000 2.558 245 N HA 0.614 5.354 4.740 0.000 0.000 0.233 245 N C -1.402 174.068 175.510 -0.066 0.000 1.038 245 N CA 0.085 53.101 53.050 -0.057 0.000 0.934 245 N CB 1.202 39.654 38.487 -0.059 0.000 1.175 245 N HN 0.722 nan 8.380 nan 0.000 0.512 246 A N 3.323 126.102 122.820 -0.067 0.000 2.532 246 A HA 0.507 4.827 4.320 0.000 0.000 0.296 246 A C -1.445 176.070 177.584 -0.115 0.000 1.058 246 A CA -0.873 51.107 52.037 -0.095 0.000 0.729 246 A CB 0.893 19.815 19.000 -0.130 0.000 1.285 246 A HN 0.667 nan 8.150 nan 0.000 0.396 247 N N 0.129 118.767 118.700 -0.102 0.000 2.240 247 N HA 0.600 5.340 4.740 0.000 0.000 0.302 247 N C -1.588 173.862 175.510 -0.100 0.000 1.106 247 N CA -0.428 52.569 53.050 -0.087 0.000 0.778 247 N CB 1.173 39.664 38.487 0.008 0.000 1.431 247 N HN 0.553 nan 8.380 nan 0.000 0.479 248 Y N 1.158 121.458 120.300 0.001 0.000 2.359 248 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 248 Y C 0.139 176.040 175.900 0.003 0.000 1.058 248 Y CA 0.000 58.099 58.100 -0.002 0.000 1.244 248 Y CB 0.331 38.787 38.460 -0.007 0.000 1.187 248 Y HN 0.265 nan 8.280 nan 0.000 0.510 249 I N 3.318 123.989 120.570 0.169 0.000 2.608 249 I HA 0.385 4.555 4.170 0.000 0.000 0.295 249 I C -0.805 175.361 176.117 0.082 0.000 1.049 249 I CA -0.932 60.428 61.300 0.100 0.000 1.063 249 I CB 2.331 40.371 38.000 0.068 0.000 1.248 249 I HN 0.452 nan 8.210 nan 0.000 0.424 250 Q N 5.146 124.980 119.800 0.056 0.000 2.269 250 Q HA 0.514 4.854 4.340 0.000 0.000 0.263 250 Q C -2.126 173.893 176.000 0.032 0.000 0.983 250 Q CA -0.523 55.303 55.803 0.039 0.000 0.777 250 Q CB 2.405 31.157 28.738 0.024 0.000 1.273 250 Q HN 0.497 nan 8.270 nan 0.000 0.440 251 V N 4.092 124.024 119.914 0.031 0.000 2.384 251 V HA 0.707 4.827 4.120 0.000 0.000 0.287 251 V C 1.010 177.118 176.094 0.023 0.000 1.020 251 V CA 0.418 62.734 62.300 0.028 0.000 0.850 251 V CB 0.573 32.414 31.823 0.031 0.000 0.987 251 V HN 1.096 nan 8.190 nan 0.000 0.436 252 G N 5.067 113.878 108.800 0.019 0.000 2.602 252 G HA2 -0.311 3.648 3.960 0.000 0.000 0.310 252 G HA3 -0.311 3.648 3.960 0.000 0.000 0.310 252 G C 0.596 175.503 174.900 0.013 0.000 1.183 252 G CA 0.737 45.847 45.100 0.016 0.000 0.979 252 G HN 0.651 nan 8.290 nan 0.000 0.545 253 N N 1.207 119.915 118.700 0.014 0.000 2.205 253 N HA 0.147 4.887 4.740 0.000 0.000 0.201 253 N C -0.020 175.499 175.510 0.016 0.000 1.128 253 N CA 0.666 53.723 53.050 0.012 0.000 0.867 253 N CB 0.779 39.273 38.487 0.011 0.000 0.996 253 N HN 0.474 nan 8.380 nan 0.000 0.503 254 T N 1.822 116.388 114.554 0.021 0.000 2.728 254 T HA 0.320 4.670 4.350 0.000 0.000 0.296 254 T C 0.410 175.130 174.700 0.032 0.000 0.940 254 T CA -0.271 61.845 62.100 0.027 0.000 1.013 254 T CB 1.142 70.028 68.868 0.029 0.000 0.912 254 T HN -0.039 nan 8.240 nan 0.000 0.484 255 R N 2.491 123.012 120.500 0.035 0.000 2.294 255 R HA 0.654 4.994 4.340 0.000 0.000 0.319 255 R C 0.415 176.752 176.300 0.061 0.000 0.984 255 R CA -0.618 55.511 56.100 0.048 0.000 0.861 255 R CB 1.275 31.598 30.300 0.037 0.000 1.104 255 R HN 0.819 nan 8.270 nan 0.000 0.451 256 T N -0.829 113.772 114.554 0.077 0.000 2.754 256 T HA 0.584 4.934 4.350 0.000 0.000 0.296 256 T C -0.465 174.281 174.700 0.077 0.000 1.205 256 T CA -0.798 61.342 62.100 0.067 0.000 1.009 256 T CB 1.169 70.066 68.868 0.049 0.000 1.368 256 T HN 0.312 nan 8.240 nan 0.000 0.509 257 I N 0.794 121.384 120.570 0.034 0.000 2.498 257 I HA 0.655 4.825 4.170 0.000 0.000 0.290 257 I C -0.325 175.787 176.117 -0.008 0.000 1.032 257 I CA -1.244 60.043 61.300 -0.021 0.000 1.073 257 I CB 1.904 39.850 38.000 -0.090 0.000 1.251 257 I HN 1.028 nan 8.210 nan 0.000 0.426 258 A N 5.639 128.452 122.820 -0.012 0.000 2.342 258 A HA 0.844 5.164 4.320 0.000 0.000 0.323 258 A C -0.533 177.051 177.584 0.000 0.000 1.125 258 A CA -0.447 51.598 52.037 0.013 0.000 0.785 258 A CB 1.217 20.230 19.000 0.022 0.000 1.221 258 A HN 0.943 nan 8.150 nan 0.000 0.463 259 C N 1.122 120.438 119.300 0.026 0.000 3.323 259 C HA 0.851 5.311 4.460 0.000 0.000 0.324 259 C C -0.414 174.559 174.990 -0.029 0.000 1.428 259 C CA -0.750 58.255 59.018 -0.021 0.000 1.368 259 C CB 0.898 28.605 27.740 -0.056 0.000 1.731 259 C HN 1.147 nan 8.230 nan 0.000 0.455 260 Q N 0.347 120.093 119.800 -0.090 0.000 2.249 260 Q HA 0.435 4.775 4.340 0.000 0.000 0.226 260 Q C -1.178 174.668 176.000 -0.256 0.000 0.983 260 Q CA -0.330 55.430 55.803 -0.073 0.000 0.930 260 Q CB 0.581 29.281 28.738 -0.063 0.000 1.193 260 Q HN 0.762 nan 8.270 nan 0.000 0.508 261 Y N 2.833 122.982 120.300 -0.251 0.000 2.480 261 Y HA 0.191 4.741 4.550 -0.000 0.000 0.341 261 Y C -2.084 173.576 175.900 -0.399 0.000 1.031 261 Y CA -2.273 55.611 58.100 -0.359 0.000 1.295 261 Y CB 0.631 39.074 38.460 -0.029 0.000 1.162 261 Y HN 0.535 nan 8.280 nan 0.000 0.523 262 P HA -0.047 nan 4.420 nan 0.000 0.265 262 P C -0.600 176.589 177.300 -0.184 0.000 1.187 262 P CA 0.411 63.231 63.100 -0.466 0.000 0.766 262 P CB 1.086 32.193 31.700 -0.990 0.000 0.820 263 L N 2.445 123.562 121.223 -0.177 0.000 2.456 263 L HA 0.147 4.487 4.340 0.000 0.000 0.257 263 L C 2.433 179.242 176.870 -0.103 0.000 1.162 263 L CA -0.581 54.192 54.840 -0.112 0.000 0.808 263 L CB -0.060 41.929 42.059 -0.118 0.000 1.136 263 L HN 0.392 nan 8.230 nan 0.000 0.466 264 Q N 0.587 120.358 119.800 -0.048 0.000 2.096 264 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 264 Q C 2.110 178.099 176.000 -0.018 0.000 0.993 264 Q CA 2.300 58.096 55.803 -0.011 0.000 0.862 264 Q CB -0.241 28.506 28.738 0.015 0.000 0.915 264 Q HN 0.908 nan 8.270 nan 0.000 0.416 265 S N -0.064 115.618 115.700 -0.031 0.000 2.474 265 S HA -0.137 4.333 4.470 0.000 0.000 0.235 265 S C 1.592 176.163 174.600 -0.048 0.000 0.997 265 S CA 0.856 59.042 58.200 -0.024 0.000 0.949 265 S CB -0.095 63.089 63.200 -0.028 0.000 0.766 265 S HN 0.356 nan 8.310 nan 0.000 0.517 266 Q N 0.278 120.019 119.800 -0.098 0.000 2.392 266 Q HA 0.338 4.678 4.340 0.000 0.000 0.203 266 Q C 1.774 177.659 176.000 -0.192 0.000 0.917 266 Q CA 0.032 55.753 55.803 -0.136 0.000 0.939 266 Q CB -0.230 28.400 28.738 -0.179 0.000 1.063 266 Q HN 0.529 nan 8.270 nan 0.000 0.516 267 L N 0.812 121.903 121.223 -0.220 0.000 2.042 267 L HA -0.252 4.088 4.340 0.000 0.000 0.210 267 L C 2.477 179.218 176.870 -0.216 0.000 1.076 267 L CA 1.629 56.246 54.840 -0.370 0.000 0.749 267 L CB -0.400 41.410 42.059 -0.416 0.000 0.893 267 L HN 0.353 nan 8.230 nan 0.000 0.432 268 E N -0.237 119.965 120.200 0.002 0.000 2.106 268 E HA -0.198 4.152 4.350 0.000 0.000 0.192 268 E C 2.204 178.843 176.600 0.064 0.000 0.984 268 E CA 1.385 57.866 56.400 0.135 0.000 0.806 268 E CB 0.091 29.880 29.700 0.147 0.000 0.750 268 E HN 0.302 nan 8.360 nan 0.000 0.458 269 S N -0.537 115.156 115.700 -0.012 0.000 2.402 269 S HA -0.146 4.324 4.470 0.000 0.000 0.229 269 S C 1.549 176.100 174.600 -0.082 0.000 1.021 269 S CA 1.101 59.281 58.200 -0.034 0.000 0.974 269 S CB -0.376 62.795 63.200 -0.047 0.000 0.800 269 S HN 0.447 nan 8.310 nan 0.000 0.484 270 H N 0.752 119.648 119.070 -0.290 0.000 2.270 270 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 270 H C 1.606 176.704 175.328 -0.382 0.000 1.077 270 H CA 1.926 57.705 56.048 -0.449 0.000 1.294 270 H CB -0.504 28.786 29.762 -0.787 0.000 1.371 270 H HN 0.353 nan 8.280 nan 0.000 0.491 271 F N 0.599 120.425 119.950 -0.206 0.000 2.202 271 F HA -0.132 4.395 4.527 0.000 0.000 0.301 271 F C 2.652 178.376 175.800 -0.126 0.000 1.082 271 F CA 1.181 59.080 58.000 -0.167 0.000 1.313 271 F CB -0.352 38.592 39.000 -0.092 0.000 1.024 271 F HN 0.130 nan 8.300 nan 0.000 0.495 272 R N -0.258 120.280 120.500 0.062 0.000 2.073 272 R HA -0.192 4.148 4.340 0.000 0.000 0.234 272 R C 2.325 178.603 176.300 -0.036 0.000 1.134 272 R CA 1.635 57.749 56.100 0.025 0.000 0.952 272 R CB -0.815 29.493 30.300 0.014 0.000 0.850 272 R HN 0.360 nan 8.270 nan 0.000 0.433 273 M N 0.853 120.386 119.600 -0.112 0.000 2.086 273 M HA -0.163 4.317 4.480 0.000 0.000 0.261 273 M C 2.107 178.325 176.300 -0.137 0.000 1.067 273 M CA 1.588 56.804 55.300 -0.140 0.000 1.116 273 M CB -0.128 32.346 32.600 -0.210 0.000 1.348 273 M HN 0.125 nan 8.290 nan 0.000 0.407 274 L N 0.372 121.479 121.223 -0.194 0.000 2.013 274 L HA -0.242 4.098 4.340 0.000 0.000 0.212 274 L C 2.748 179.608 176.870 -0.016 0.000 1.073 274 L CA 1.704 56.472 54.840 -0.121 0.000 0.753 274 L CB -0.976 41.021 42.059 -0.104 0.000 0.890 274 L HN 0.470 nan 8.230 nan 0.000 0.432 275 A N -0.597 122.232 122.820 0.015 0.000 1.872 275 A HA -0.186 4.134 4.320 0.000 0.000 0.214 275 A C 2.113 179.698 177.584 0.002 0.000 1.187 275 A CA 1.288 53.347 52.037 0.036 0.000 0.614 275 A CB -0.394 18.639 19.000 0.056 0.000 0.826 275 A HN 0.388 nan 8.150 nan 0.000 0.442 276 E N -0.444 119.749 120.200 -0.011 0.000 2.204 276 E HA -0.192 4.158 4.350 0.000 0.000 0.195 276 E C 1.617 178.194 176.600 -0.038 0.000 0.990 276 E CA 1.072 57.459 56.400 -0.022 0.000 0.821 276 E CB -0.125 29.568 29.700 -0.012 0.000 0.750 276 E HN 0.640 nan 8.360 nan 0.000 0.477 277 N N 0.635 119.314 118.700 -0.035 0.000 2.515 277 N HA -0.091 4.649 4.740 0.000 0.000 0.185 277 N C -0.306 175.160 175.510 -0.073 0.000 1.109 277 N CA 0.245 53.276 53.050 -0.032 0.000 0.903 277 N CB 0.157 38.632 38.487 -0.020 0.000 0.969 277 N HN -0.141 nan 8.380 nan 0.000 0.450 278 R N -0.367 120.078 120.500 -0.092 0.000 3.333 278 R HA -0.140 4.200 4.340 0.000 0.000 0.256 278 R C -0.878 175.424 176.300 0.005 0.000 1.010 278 R CA 0.827 56.829 56.100 -0.164 0.000 0.680 278 R CB -3.040 26.897 30.300 -0.606 0.000 1.102 278 R HN 0.138 nan 8.270 nan 0.000 0.440 279 T N 1.861 116.446 114.554 0.052 0.000 2.609 279 T HA -0.036 4.314 4.350 0.000 0.000 0.257 279 T C -0.739 174.041 174.700 0.133 0.000 1.032 279 T CA -0.220 61.923 62.100 0.071 0.000 1.244 279 T CB 0.602 69.494 68.868 0.039 0.000 1.003 279 T HN 0.239 nan 8.240 nan 0.000 0.507 280 P HA 0.057 nan 4.420 nan 0.000 0.221 280 P C 0.366 177.719 177.300 0.089 0.000 1.150 280 P CA 0.742 63.925 63.100 0.137 0.000 0.800 280 P CB 0.469 32.238 31.700 0.115 0.000 0.787 281 V N -0.392 119.560 119.914 0.064 0.000 2.903 281 V HA 0.357 4.477 4.120 0.000 0.000 0.289 281 V C -1.933 174.172 176.094 0.019 0.000 1.355 281 V CA -1.088 61.237 62.300 0.042 0.000 0.953 281 V CB 2.087 33.931 31.823 0.034 0.000 1.102 281 V HN -0.148 nan 8.190 nan 0.000 0.435 282 L N 6.854 128.076 121.223 -0.001 0.000 2.272 282 L HA 0.942 5.282 4.340 0.000 0.000 0.289 282 L C 0.201 177.006 176.870 -0.107 0.000 1.032 282 L CA 0.337 55.149 54.840 -0.046 0.000 0.810 282 L CB 1.224 43.253 42.059 -0.050 0.000 1.205 282 L HN 0.939 nan 8.230 nan 0.000 0.422 283 A N 5.789 128.538 122.820 -0.118 0.000 2.267 283 A HA 0.677 4.997 4.320 0.000 0.000 0.315 283 A C -0.893 176.523 177.584 -0.279 0.000 1.297 283 A CA -0.542 51.413 52.037 -0.138 0.000 0.865 283 A CB 0.634 19.604 19.000 -0.051 0.000 1.165 283 A HN 0.500 nan 8.150 nan 0.000 0.513 284 V N 4.175 123.855 119.914 -0.390 0.000 2.439 284 V HA 0.269 4.389 4.120 0.000 0.000 0.282 284 V C 0.659 176.675 176.094 -0.130 0.000 1.039 284 V CA -0.072 61.904 62.300 -0.540 0.000 0.913 284 V CB 1.187 32.493 31.823 -0.862 0.000 0.983 284 V HN 0.862 nan 8.190 nan 0.000 0.460 285 L N 3.497 124.646 121.223 -0.123 0.000 2.906 285 L HA 0.472 4.812 4.340 0.000 0.000 0.255 285 L C 1.067 177.940 176.870 0.005 0.000 1.166 285 L CA -0.042 54.770 54.840 -0.046 0.000 0.977 285 L CB 0.383 42.304 42.059 -0.230 0.000 1.313 285 L HN 0.680 nan 8.230 nan 0.000 0.549 286 A N 1.082 123.983 122.820 0.135 0.000 2.409 286 A HA 0.451 4.771 4.320 0.000 0.000 0.262 286 A C 0.802 178.590 177.584 0.341 0.000 1.113 286 A CA -0.141 52.031 52.037 0.224 0.000 0.790 286 A CB 0.316 19.566 19.000 0.416 0.000 1.046 286 A HN 0.343 nan 8.150 nan 0.000 0.496 287 S N 2.393 118.240 115.700 0.246 0.000 2.584 287 S HA 0.162 4.632 4.470 0.000 0.000 0.270 287 S C 1.099 175.873 174.600 0.291 0.000 1.346 287 S CA 0.145 58.498 58.200 0.255 0.000 1.018 287 S CB 0.960 64.265 63.200 0.174 0.000 0.899 287 S HN 0.660 nan 8.310 nan 0.000 0.542 288 S N 1.680 117.539 115.700 0.266 0.000 2.399 288 S HA -0.089 4.381 4.470 0.000 0.000 0.231 288 S C 2.130 176.817 174.600 0.144 0.000 1.022 288 S CA 1.337 59.675 58.200 0.229 0.000 0.983 288 S CB -0.631 62.685 63.200 0.194 0.000 0.803 288 S HN 0.787 nan 8.310 nan 0.000 0.480 289 S N 1.820 117.600 115.700 0.133 0.000 2.368 289 S HA -0.120 4.350 4.470 0.000 0.000 0.224 289 S C 1.785 176.462 174.600 0.129 0.000 1.029 289 S CA 0.979 59.241 58.200 0.105 0.000 0.988 289 S CB -0.329 62.934 63.200 0.105 0.000 0.838 289 S HN 0.569 nan 8.310 nan 0.000 0.462 290 E N 1.082 121.400 120.200 0.196 0.000 2.031 290 E HA -0.097 4.253 4.350 0.000 0.000 0.193 290 E C 2.038 178.759 176.600 0.201 0.000 0.994 290 E CA 1.207 57.795 56.400 0.312 0.000 0.800 290 E CB -0.381 29.456 29.700 0.227 0.000 0.752 290 E HN 0.447 nan 8.360 nan 0.000 0.447 291 I N 1.265 121.898 120.570 0.105 0.000 2.163 291 I HA -0.315 3.855 4.170 0.000 0.000 0.243 291 I C 2.552 178.666 176.117 -0.005 0.000 1.085 291 I CA 1.121 62.427 61.300 0.010 0.000 1.347 291 I CB -0.358 37.663 38.000 0.036 0.000 1.044 291 I HN 0.104 nan 8.210 nan 0.000 0.408 292 A N 0.303 123.131 122.820 0.014 0.000 1.940 292 A HA -0.204 4.116 4.320 0.000 0.000 0.219 292 A C 1.465 179.012 177.584 -0.062 0.000 1.176 292 A CA 1.270 53.298 52.037 -0.015 0.000 0.631 292 A CB -0.697 18.304 19.000 0.002 0.000 0.814 292 A HN 0.456 nan 8.150 nan 0.000 0.446 293 N N 0.650 119.289 118.700 -0.103 0.000 2.406 293 N HA 0.059 4.799 4.740 0.000 0.000 0.274 293 N C 0.506 175.862 175.510 -0.256 0.000 1.249 293 N CA 0.050 52.943 53.050 -0.261 0.000 0.951 293 N CB 0.750 38.896 38.487 -0.569 0.000 1.241 293 N HN 0.208 nan 8.380 nan 0.000 0.485 294 Q N 2.643 122.339 119.800 -0.174 0.000 2.376 294 Q HA -0.095 4.245 4.340 0.000 0.000 0.211 294 Q C 1.193 177.122 176.000 -0.120 0.000 0.986 294 Q CA 1.302 57.035 55.803 -0.117 0.000 0.886 294 Q CB 0.025 28.714 28.738 -0.080 0.000 0.927 294 Q HN 0.588 nan 8.270 nan 0.000 0.457 295 R N -1.355 119.014 120.500 -0.219 0.000 2.236 295 R HA 0.004 4.344 4.340 0.000 0.000 0.208 295 R C 0.882 177.223 176.300 0.070 0.000 1.036 295 R CA 0.481 56.505 56.100 -0.127 0.000 1.001 295 R CB 0.023 30.206 30.300 -0.195 0.000 0.896 295 R HN 0.175 nan 8.270 nan 0.000 0.464 296 F N 0.620 120.545 119.950 -0.042 0.000 2.780 296 F HA 0.251 4.778 4.527 -0.000 0.000 0.299 296 F C 1.517 177.253 175.800 -0.107 0.000 1.146 296 F CA -0.148 57.818 58.000 -0.057 0.000 1.428 296 F CB -0.689 38.275 39.000 -0.060 0.000 1.115 296 F HN 0.147 nan 8.300 nan 0.000 0.583 297 G N 1.635 110.475 108.800 0.066 0.000 2.395 297 G HA2 -0.340 3.620 3.960 0.000 0.000 0.300 297 G HA3 -0.340 3.620 3.960 0.000 0.000 0.300 297 G C 0.210 175.067 174.900 -0.073 0.000 0.998 297 G CA 0.121 45.214 45.100 -0.012 0.000 1.046 297 G HN 0.332 nan 8.290 nan 0.000 0.513 298 M N 1.696 121.218 119.600 -0.130 0.000 2.158 298 M HA 0.246 4.726 4.480 0.000 0.000 0.326 298 M C -1.990 174.214 176.300 -0.161 0.000 1.014 298 M CA -1.815 53.248 55.300 -0.395 0.000 0.961 298 M CB 1.729 33.902 32.600 -0.711 0.000 1.327 298 M HN 0.034 nan 8.290 nan 0.000 0.393 299 P HA -0.071 nan 4.420 nan 0.000 0.264 299 P C -0.691 176.773 177.300 0.274 0.000 1.183 299 P CA 0.205 63.411 63.100 0.178 0.000 0.763 299 P CB 0.575 32.399 31.700 0.206 0.000 0.807 300 D N 2.768 123.231 120.400 0.104 0.000 2.558 300 D HA -0.014 4.626 4.640 0.000 0.000 0.221 300 D C 0.986 177.255 176.300 -0.052 0.000 1.143 300 D CA -0.491 53.459 54.000 -0.083 0.000 1.010 300 D CB -0.668 40.038 40.800 -0.158 0.000 1.068 300 D HN 0.345 nan 8.370 nan 0.000 0.511 301 Y N 1.758 122.050 120.300 -0.014 0.000 2.475 301 Y HA 0.053 4.603 4.550 0.000 0.000 0.289 301 Y C 1.025 177.056 175.900 0.219 0.000 1.121 301 Y CA 0.346 58.541 58.100 0.158 0.000 1.257 301 Y CB -0.691 37.849 38.460 0.133 0.000 1.026 301 Y HN 0.169 nan 8.280 nan 0.000 0.555 302 F N -0.573 119.156 119.950 -0.369 0.000 2.678 302 F HA 0.503 5.030 4.527 -0.000 0.000 0.305 302 F C 1.228 176.806 175.800 -0.371 0.000 1.090 302 F CA -0.714 57.093 58.000 -0.322 0.000 1.272 302 F CB -0.105 38.538 39.000 -0.595 0.000 1.060 302 F HN -0.215 nan 8.300 nan 0.000 0.576 303 R N 0.348 120.469 120.500 -0.632 0.000 2.437 303 R HA 0.328 4.668 4.340 0.000 0.000 0.257 303 R C -0.406 175.826 176.300 -0.112 0.000 0.927 303 R CA 0.056 55.894 56.100 -0.435 0.000 1.078 303 R CB 0.330 30.338 30.300 -0.487 0.000 1.161 303 R HN 0.391 nan 8.270 nan 0.000 0.529 304 Q N -0.728 119.039 119.800 -0.055 0.000 2.456 304 Q HA 0.441 4.781 4.340 0.000 0.000 0.283 304 Q C -0.938 175.103 176.000 0.067 0.000 1.084 304 Q CA -0.804 55.010 55.803 0.019 0.000 0.801 304 Q CB 2.220 30.965 28.738 0.011 0.000 1.434 304 Q HN -0.134 nan 8.270 nan 0.000 0.419 305 S N -0.429 115.299 115.700 0.046 0.000 2.645 305 S HA 0.890 5.360 4.470 0.000 0.000 0.266 305 S C -0.094 174.499 174.600 -0.012 0.000 1.258 305 S CA 0.011 58.229 58.200 0.031 0.000 0.990 305 S CB 1.132 64.337 63.200 0.008 0.000 0.967 305 S HN 0.743 nan 8.310 nan 0.000 0.556 306 G N -0.098 108.643 108.800 -0.098 0.000 2.356 306 G HA2 0.479 4.439 3.960 0.000 0.000 0.294 306 G HA3 0.479 4.439 3.960 0.000 0.000 0.294 306 G C -1.567 173.020 174.900 -0.521 0.000 1.423 306 G CA -0.668 44.238 45.100 -0.324 0.000 0.806 306 G HN 0.617 nan 8.290 nan 0.000 0.527 307 T N 0.055 114.205 114.554 -0.673 0.000 2.885 307 T HA 0.671 5.021 4.350 0.000 0.000 0.285 307 T C -1.545 172.735 174.700 -0.701 0.000 1.019 307 T CA -0.126 61.678 62.100 -0.494 0.000 1.010 307 T CB 1.297 70.026 68.868 -0.232 0.000 1.022 307 T HN 0.430 nan 8.240 nan 0.000 0.466 308 Y N 1.088 121.390 120.300 0.002 0.000 2.484 308 Y HA 0.495 5.045 4.550 0.000 0.000 0.348 308 Y C 0.916 176.842 175.900 0.044 0.000 1.103 308 Y CA -0.488 57.645 58.100 0.054 0.000 1.317 308 Y CB 1.006 39.550 38.460 0.141 0.000 1.096 308 Y HN 1.078 nan 8.280 nan 0.000 0.568 309 G N 1.291 110.171 108.800 0.134 0.000 2.556 309 G HA2 -0.380 3.580 3.960 0.000 0.000 0.283 309 G HA3 -0.380 3.580 3.960 0.000 0.000 0.283 309 G C 1.290 176.228 174.900 0.062 0.000 1.177 309 G CA 0.609 45.762 45.100 0.089 0.000 0.978 309 G HN 0.833 nan 8.290 nan 0.000 0.554 310 S N 0.053 115.790 115.700 0.061 0.000 2.453 310 S HA 0.254 4.724 4.470 0.000 0.000 0.231 310 S C 1.308 175.932 174.600 0.040 0.000 1.005 310 S CA 1.203 59.428 58.200 0.041 0.000 0.949 310 S CB -0.031 63.191 63.200 0.037 0.000 0.774 310 S HN 0.673 nan 8.310 nan 0.000 0.510 311 I N 3.014 123.625 120.570 0.069 0.000 2.396 311 I HA 0.305 4.475 4.170 0.000 0.000 0.292 311 I C 0.496 176.628 176.117 0.025 0.000 0.999 311 I CA -0.449 60.881 61.300 0.049 0.000 1.310 311 I CB 1.458 39.504 38.000 0.076 0.000 1.404 311 I HN 0.126 nan 8.210 nan 0.000 0.496 312 T N 3.093 117.627 114.554 -0.033 0.000 2.940 312 T HA 0.804 5.154 4.350 0.000 0.000 0.288 312 T C -0.600 174.040 174.700 -0.100 0.000 1.033 312 T CA -0.687 61.368 62.100 -0.075 0.000 1.033 312 T CB 2.077 70.904 68.868 -0.068 0.000 1.079 312 T HN 0.287 nan 8.240 nan 0.000 0.496 313 V N 2.151 122.006 119.914 -0.098 0.000 2.888 313 V HA 0.592 4.712 4.120 0.000 0.000 0.309 313 V C -0.814 175.272 176.094 -0.012 0.000 1.114 313 V CA -0.942 61.304 62.300 -0.089 0.000 0.940 313 V CB 2.050 33.757 31.823 -0.193 0.000 1.021 313 V HN 1.132 nan 8.190 nan 0.000 0.426 314 E N 1.871 122.082 120.200 0.018 0.000 2.288 314 E HA 0.765 5.115 4.350 0.000 0.000 0.268 314 E C -1.023 175.632 176.600 0.092 0.000 0.885 314 E CA -0.642 55.787 56.400 0.048 0.000 0.767 314 E CB 2.480 32.201 29.700 0.036 0.000 1.220 314 E HN 0.438 nan 8.360 nan 0.000 0.427 315 S N 1.279 117.047 115.700 0.112 0.000 2.648 315 S HA 0.567 5.037 4.470 0.000 0.000 0.305 315 S C -1.166 173.540 174.600 0.177 0.000 1.094 315 S CA -0.799 57.503 58.200 0.170 0.000 0.983 315 S CB 1.204 64.503 63.200 0.165 0.000 1.101 315 S HN 0.547 nan 8.310 nan 0.000 0.514 316 K N 2.997 123.541 120.400 0.239 0.000 2.616 316 K HA 0.284 4.604 4.320 0.000 0.000 0.255 316 K C -1.101 175.598 176.600 0.165 0.000 0.995 316 K CA -0.330 56.059 56.287 0.169 0.000 0.860 316 K CB 1.250 33.815 32.500 0.107 0.000 1.264 316 K HN 0.805 nan 8.250 nan 0.000 0.451 317 M N 3.282 122.923 119.600 0.068 0.000 2.241 317 M HA 0.122 4.602 4.480 0.000 0.000 0.335 317 M C 0.622 176.841 176.300 -0.136 0.000 1.122 317 M CA 0.897 56.061 55.300 -0.227 0.000 1.164 317 M CB 1.062 33.471 32.600 -0.319 0.000 1.459 317 M HN 0.907 nan 8.290 nan 0.000 0.461 318 T N 0.197 114.645 114.554 -0.178 0.000 3.250 318 T HA 0.359 4.710 4.350 0.000 0.000 0.265 318 T C 0.098 174.747 174.700 -0.085 0.000 0.973 318 T CA -0.294 61.754 62.100 -0.087 0.000 1.040 318 T CB 0.412 69.256 68.868 -0.040 0.000 1.167 318 T HN 0.714 nan 8.240 nan 0.000 0.471 319 Q N -0.097 119.641 119.800 -0.104 0.000 2.565 319 Q HA 0.709 5.049 4.340 0.000 0.000 0.294 319 Q C -1.762 174.190 176.000 -0.081 0.000 1.005 319 Q CA -0.801 54.959 55.803 -0.071 0.000 0.771 319 Q CB 2.594 31.307 28.738 -0.041 0.000 1.486 319 Q HN 0.392 nan 8.270 nan 0.000 0.422 320 Q N 0.484 120.253 119.800 -0.052 0.000 2.289 320 Q HA 0.670 5.010 4.340 0.000 0.000 0.270 320 Q C -1.957 174.029 176.000 -0.024 0.000 1.038 320 Q CA -0.559 55.220 55.803 -0.039 0.000 0.812 320 Q CB 2.196 30.911 28.738 -0.039 0.000 1.300 320 Q HN 0.480 nan 8.270 nan 0.000 0.427 321 V N 2.235 122.140 119.914 -0.016 0.000 2.588 321 V HA 0.690 4.810 4.120 0.000 0.000 0.304 321 V C 0.287 176.373 176.094 -0.013 0.000 1.042 321 V CA -0.703 61.589 62.300 -0.012 0.000 0.877 321 V CB 1.825 33.644 31.823 -0.008 0.000 0.996 321 V HN 0.861 nan 8.190 nan 0.000 0.425 322 G N 2.800 111.591 108.800 -0.015 0.000 2.370 322 G HA2 0.492 4.452 3.960 0.000 0.000 0.272 322 G HA3 0.492 4.452 3.960 0.000 0.000 0.272 322 G C 0.411 175.298 174.900 -0.023 0.000 1.208 322 G CA -0.297 44.791 45.100 -0.019 0.000 0.856 322 G HN 0.737 nan 8.290 nan 0.000 0.500 323 L N 1.843 123.048 121.223 -0.030 0.000 2.515 323 L HA 0.389 4.729 4.340 0.000 0.000 0.223 323 L C 1.336 178.176 176.870 -0.051 0.000 1.079 323 L CA 0.721 55.538 54.840 -0.039 0.000 0.857 323 L CB -0.155 41.877 42.059 -0.045 0.000 1.050 323 L HN 0.864 nan 8.230 nan 0.000 0.476 324 G N -0.918 107.852 108.800 -0.051 0.000 2.362 324 G HA2 -0.085 3.875 3.960 0.000 0.000 0.656 324 G HA3 -0.085 3.875 3.960 0.000 0.000 0.656 324 G C -0.372 174.489 174.900 -0.065 0.000 1.376 324 G CA -0.422 44.645 45.100 -0.055 0.000 0.971 324 G HN 0.053 nan 8.290 nan 0.000 0.636 325 D N -0.833 119.532 120.400 -0.059 0.000 2.983 325 D HA -0.198 4.442 4.640 0.000 0.000 0.225 325 D C 1.728 177.998 176.300 -0.050 0.000 1.174 325 D CA 3.409 57.373 54.000 -0.061 0.000 0.831 325 D CB -1.050 39.698 40.800 -0.088 0.000 1.104 325 D HN 2.467 nan 8.370 nan 0.000 0.421 326 G N -0.803 107.973 108.800 -0.039 0.000 2.179 326 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 326 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 326 G C 0.391 175.275 174.900 -0.027 0.000 0.977 326 G CA 0.336 45.420 45.100 -0.027 0.000 0.641 326 G HN 0.451 nan 8.290 nan 0.000 0.533 327 I N 0.727 121.270 120.570 -0.044 0.000 2.496 327 I HA 0.625 4.795 4.170 0.000 0.000 0.285 327 I C 0.516 176.618 176.117 -0.025 0.000 1.080 327 I CA -0.120 61.156 61.300 -0.040 0.000 1.404 327 I CB 1.071 39.018 38.000 -0.088 0.000 1.403 327 I HN 0.240 nan 8.210 nan 0.000 0.539 328 M N 5.669 125.263 119.600 -0.011 0.000 2.393 328 M HA 0.663 5.143 4.480 0.000 0.000 0.299 328 M C -1.035 175.257 176.300 -0.014 0.000 1.103 328 M CA -0.253 55.040 55.300 -0.012 0.000 0.910 328 M CB 2.062 34.656 32.600 -0.010 0.000 1.659 328 M HN 0.635 nan 8.290 nan 0.000 0.445 329 A N 3.506 126.323 122.820 -0.005 0.000 2.287 329 A HA 0.680 5.000 4.320 0.000 0.000 0.317 329 A C -1.347 176.246 177.584 0.015 0.000 1.220 329 A CA -0.703 51.339 52.037 0.007 0.000 0.835 329 A CB 0.392 19.406 19.000 0.023 0.000 1.180 329 A HN 0.767 nan 8.150 nan 0.000 0.500 330 D N 2.504 122.934 120.400 0.051 0.000 2.163 330 D HA 0.559 5.199 4.640 0.000 0.000 0.248 330 D C -0.236 176.116 176.300 0.087 0.000 1.035 330 D CA 0.200 54.224 54.000 0.040 0.000 0.872 330 D CB 1.620 42.498 40.800 0.132 0.000 1.183 330 D HN 0.524 nan 8.370 nan 0.000 0.445 331 M N 1.470 121.012 119.600 -0.096 0.000 2.535 331 M HA 0.459 4.939 4.480 0.000 0.000 0.314 331 M C -1.229 174.961 176.300 -0.183 0.000 1.153 331 M CA -0.784 54.518 55.300 0.004 0.000 0.924 331 M CB 1.852 34.455 32.600 0.005 0.000 1.710 331 M HN 0.291 nan 8.290 nan 0.000 0.451 332 Y N -0.919 119.436 120.300 0.092 0.000 2.638 332 Y HA 0.622 5.172 4.550 -0.000 0.000 0.339 332 Y C -0.191 175.759 175.900 0.084 0.000 1.084 332 Y CA -0.954 57.211 58.100 0.107 0.000 1.068 332 Y CB 2.230 40.794 38.460 0.173 0.000 1.294 332 Y HN 0.459 nan 8.280 nan 0.000 0.480 333 T N 2.698 117.405 114.554 0.256 0.000 2.840 333 T HA 0.503 4.853 4.350 0.000 0.000 0.287 333 T C -1.038 173.770 174.700 0.180 0.000 0.991 333 T CA -0.561 61.639 62.100 0.168 0.000 0.964 333 T CB 0.414 69.345 68.868 0.104 0.000 0.954 333 T HN 0.332 nan 8.240 nan 0.000 0.438 334 L N 3.462 124.788 121.223 0.172 0.000 2.272 334 L HA 0.441 4.781 4.340 0.000 0.000 0.289 334 L C 0.122 177.068 176.870 0.127 0.000 1.032 334 L CA -0.518 54.427 54.840 0.174 0.000 0.810 334 L CB 1.335 43.536 42.059 0.235 0.000 1.205 334 L HN 0.606 nan 8.230 nan 0.000 0.422 335 T N 5.241 119.850 114.554 0.091 0.000 2.753 335 T HA 0.493 4.843 4.350 0.000 0.000 0.297 335 T C 0.025 174.743 174.700 0.031 0.000 0.981 335 T CA -0.204 61.933 62.100 0.061 0.000 0.956 335 T CB 0.499 69.394 68.868 0.045 0.000 0.936 335 T HN 0.275 nan 8.240 nan 0.000 0.463 336 I N 4.488 125.079 120.570 0.034 0.000 2.307 336 I HA 0.400 4.570 4.170 0.000 0.000 0.289 336 I C 0.576 176.697 176.117 0.007 0.000 1.021 336 I CA -0.652 60.644 61.300 -0.007 0.000 1.224 336 I CB 0.679 38.703 38.000 0.040 0.000 1.376 336 I HN 0.295 nan 8.210 nan 0.000 0.470 337 R N 5.375 125.868 120.500 -0.012 0.000 2.664 337 R HA 0.691 5.031 4.340 0.000 0.000 0.286 337 R C -0.704 175.597 176.300 0.001 0.000 0.967 337 R CA -0.864 55.238 56.100 0.002 0.000 0.933 337 R CB 2.786 33.086 30.300 -0.001 0.000 1.146 337 R HN 0.569 nan 8.270 nan 0.000 0.468 338 E N 0.952 121.159 120.200 0.012 0.000 2.347 338 E HA 0.292 4.642 4.350 0.000 0.000 0.285 338 E C -1.546 175.063 176.600 0.015 0.000 0.925 338 E CA -0.567 55.842 56.400 0.015 0.000 0.779 338 E CB 2.045 31.760 29.700 0.025 0.000 1.233 338 E HN 0.749 nan 8.360 nan 0.000 0.414 339 A N 1.977 124.805 122.820 0.012 0.000 2.524 339 A HA 0.469 4.789 4.320 0.000 0.000 0.250 339 A C 1.173 178.765 177.584 0.013 0.000 1.078 339 A CA 1.173 53.217 52.037 0.011 0.000 0.761 339 A CB -0.398 18.607 19.000 0.009 0.000 1.012 339 A HN 1.190 nan 8.150 nan 0.000 0.500 340 G N 1.168 109.976 108.800 0.013 0.000 2.176 340 G HA2 -0.169 3.791 3.960 0.000 0.000 0.253 340 G HA3 -0.169 3.791 3.960 0.000 0.000 0.253 340 G C 0.057 174.967 174.900 0.016 0.000 0.979 340 G CA 0.433 45.541 45.100 0.013 0.000 0.641 340 G HN 0.872 nan 8.290 nan 0.000 0.530 341 Q N 0.221 120.032 119.800 0.018 0.000 2.348 341 Q HA 0.504 4.844 4.340 0.000 0.000 0.271 341 Q C 0.224 176.240 176.000 0.025 0.000 1.067 341 Q CA -0.680 55.136 55.803 0.022 0.000 0.839 341 Q CB 1.676 30.429 28.738 0.024 0.000 1.354 341 Q HN 0.688 nan 8.270 nan 0.000 0.447 342 K N -0.224 120.194 120.400 0.030 0.000 2.249 342 K HA 0.394 4.714 4.320 0.000 0.000 0.280 342 K C -0.539 176.089 176.600 0.047 0.000 1.033 342 K CA -0.359 55.951 56.287 0.038 0.000 0.946 342 K CB 0.375 32.901 32.500 0.045 0.000 1.005 342 K HN 0.266 nan 8.250 nan 0.000 0.469 343 T N 4.162 118.743 114.554 0.046 0.000 2.853 343 T HA 0.136 4.486 4.350 0.000 0.000 0.298 343 T C 0.182 174.926 174.700 0.072 0.000 0.978 343 T CA -0.180 61.949 62.100 0.049 0.000 1.152 343 T CB 0.067 68.958 68.868 0.038 0.000 0.914 343 T HN 0.395 nan 8.240 nan 0.000 0.539 344 I N 2.504 123.122 120.570 0.081 0.000 2.474 344 I HA 0.354 4.524 4.170 0.000 0.000 0.294 344 I C 0.407 176.588 176.117 0.106 0.000 1.005 344 I CA -0.551 60.820 61.300 0.118 0.000 1.113 344 I CB 2.017 40.095 38.000 0.130 0.000 1.289 344 I HN 0.522 nan 8.210 nan 0.000 0.436 345 S N 4.355 120.120 115.700 0.110 0.000 2.509 345 S HA 0.724 5.194 4.470 0.000 0.000 0.297 345 S C -0.456 174.213 174.600 0.115 0.000 1.118 345 S CA -0.494 57.761 58.200 0.091 0.000 1.074 345 S CB 2.021 65.252 63.200 0.051 0.000 1.038 345 S HN 0.311 nan 8.310 nan 0.000 0.498 346 V N 5.683 125.668 119.914 0.118 0.000 2.525 346 V HA 0.466 4.586 4.120 0.000 0.000 0.299 346 V C -2.370 173.788 176.094 0.106 0.000 1.034 346 V CA -1.908 60.465 62.300 0.121 0.000 0.863 346 V CB 1.950 33.853 31.823 0.133 0.000 0.999 346 V HN 0.673 nan 8.190 nan 0.000 0.423 347 P HA 0.369 nan 4.420 nan 0.000 0.286 347 P C -0.825 176.518 177.300 0.072 0.000 1.269 347 P CA -0.194 62.955 63.100 0.082 0.000 0.787 347 P CB 1.878 33.613 31.700 0.059 0.000 0.920 348 V N 4.062 124.034 119.914 0.096 0.000 2.532 348 V HA 0.370 4.490 4.120 0.000 0.000 0.295 348 V C 0.358 176.505 176.094 0.088 0.000 1.041 348 V CA -0.669 61.658 62.300 0.044 0.000 0.926 348 V CB 2.094 33.937 31.823 0.033 0.000 0.992 348 V HN 0.282 nan 8.190 nan 0.000 0.457 349 V N 3.705 123.632 119.914 0.021 0.000 2.419 349 V HA 0.336 4.456 4.120 0.000 0.000 0.287 349 V C -0.444 175.691 176.094 0.068 0.000 1.017 349 V CA -0.503 61.838 62.300 0.067 0.000 0.844 349 V CB 1.178 33.022 31.823 0.035 0.000 1.011 349 V HN 0.955 nan 8.190 nan 0.000 0.429 350 H N 4.672 123.772 119.070 0.050 0.000 2.541 350 H HA 0.513 5.069 4.556 0.000 0.000 0.316 350 H C -1.081 174.317 175.328 0.116 0.000 1.043 350 H CA -0.716 55.353 56.048 0.036 0.000 1.232 350 H CB 1.853 31.732 29.762 0.195 0.000 1.406 350 H HN 0.437 nan 8.280 nan 0.000 0.469 351 V N 6.294 126.201 119.914 -0.010 0.000 2.338 351 V HA 0.051 4.171 4.120 0.000 0.000 0.255 351 V C 1.443 177.419 176.094 -0.197 0.000 1.082 351 V CA 0.555 62.840 62.300 -0.025 0.000 0.951 351 V CB 0.678 32.611 31.823 0.183 0.000 1.102 351 V HN 1.057 nan 8.190 nan 0.000 0.489 352 G N 4.105 112.651 108.800 -0.422 0.000 2.598 352 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 352 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 352 G C 0.783 175.678 174.900 -0.008 0.000 1.131 352 G CA 0.418 45.301 45.100 -0.362 0.000 0.785 352 G HN 0.750 nan 8.290 nan 0.000 0.539 353 N N -1.103 117.629 118.700 0.053 0.000 2.480 353 N HA 0.047 4.787 4.740 0.000 0.000 0.281 353 N C -0.906 174.725 175.510 0.201 0.000 1.381 353 N CA -0.968 52.149 53.050 0.112 0.000 0.903 353 N CB -0.032 38.495 38.487 0.066 0.000 1.274 353 N HN 0.180 nan 8.380 nan 0.000 0.505 354 W N 4.086 125.396 121.300 0.016 0.000 2.283 354 W HA 0.513 5.173 4.660 0.001 0.000 0.317 354 W C -2.666 173.875 176.519 0.036 0.000 1.042 354 W CA -2.695 54.663 57.345 0.021 0.000 1.348 354 W CB 0.830 30.301 29.460 0.017 0.000 1.216 354 W HN 0.024 nan 8.180 nan 0.000 0.404 355 P HA -0.006 nan 4.420 nan 0.000 0.275 355 P C -0.065 177.317 177.300 0.138 0.000 1.227 355 P CA -0.086 63.142 63.100 0.213 0.000 0.781 355 P CB 1.202 33.005 31.700 0.171 0.000 0.906 356 D N 3.169 123.579 120.400 0.016 0.000 2.506 356 D HA -0.113 4.527 4.640 0.000 0.000 0.234 356 D C 0.854 177.145 176.300 -0.015 0.000 1.143 356 D CA 0.980 54.943 54.000 -0.062 0.000 0.871 356 D CB 0.308 41.061 40.800 -0.078 0.000 1.190 356 D HN 0.288 nan 8.370 nan 0.000 0.459 357 Q N -0.242 119.537 119.800 -0.036 0.000 2.362 357 Q HA -0.192 4.148 4.340 0.000 0.000 0.220 357 Q C 0.267 176.311 176.000 0.074 0.000 0.713 357 Q CA 1.529 57.333 55.803 0.001 0.000 1.345 357 Q CB -2.917 25.812 28.738 -0.015 0.000 1.570 357 Q HN 0.779 nan 8.270 nan 0.000 0.701 358 T N -3.128 111.525 114.554 0.164 0.000 2.949 358 T HA 0.859 5.209 4.350 0.000 0.000 0.287 358 T C -0.273 174.676 174.700 0.415 0.000 1.034 358 T CA -0.286 61.958 62.100 0.239 0.000 1.018 358 T CB 2.648 71.663 68.868 0.245 0.000 1.135 358 T HN 0.415 nan 8.240 nan 0.000 0.532 359 A N 1.487 124.466 122.820 0.265 0.000 2.335 359 A HA 0.706 5.026 4.320 0.000 0.000 0.304 359 A C 0.278 177.804 177.584 -0.097 0.000 1.118 359 A CA -0.796 51.367 52.037 0.211 0.000 0.757 359 A CB 0.805 19.877 19.000 0.120 0.000 1.188 359 A HN 1.549 nan 8.150 nan 0.000 0.460 360 V N 1.633 121.251 119.914 -0.494 0.000 3.003 360 V HA 0.663 4.783 4.120 0.000 0.000 0.305 360 V C 0.820 176.718 176.094 -0.328 0.000 1.078 360 V CA -0.046 61.891 62.300 -0.606 0.000 1.083 360 V CB 0.882 32.054 31.823 -1.085 0.000 1.039 360 V HN 1.368 nan 8.190 nan 0.000 0.481 361 S N 2.302 117.857 115.700 -0.242 0.000 2.580 361 S HA 0.085 4.555 4.470 0.000 0.000 0.266 361 S C 1.267 175.786 174.600 -0.136 0.000 1.354 361 S CA 0.252 58.362 58.200 -0.150 0.000 1.008 361 S CB 0.598 63.727 63.200 -0.119 0.000 0.898 361 S HN 1.121 nan 8.310 nan 0.000 0.555 362 S N 1.134 116.780 115.700 -0.090 0.000 2.374 362 S HA -0.144 4.326 4.470 0.000 0.000 0.227 362 S C 1.766 176.322 174.600 -0.074 0.000 1.037 362 S CA 1.294 59.451 58.200 -0.071 0.000 1.024 362 S CB -0.619 62.546 63.200 -0.058 0.000 0.861 362 S HN 0.770 nan 8.310 nan 0.000 0.456 363 E N 0.814 120.968 120.200 -0.077 0.000 2.072 363 E HA -0.047 4.303 4.350 0.000 0.000 0.191 363 E C 2.323 178.873 176.600 -0.083 0.000 0.985 363 E CA 0.792 57.150 56.400 -0.070 0.000 0.801 363 E CB -0.367 29.295 29.700 -0.062 0.000 0.750 363 E HN 0.388 nan 8.360 nan 0.000 0.452 364 V N 1.021 120.865 119.914 -0.118 0.000 2.453 364 V HA -0.193 3.927 4.120 0.000 0.000 0.247 364 V C 2.350 178.361 176.094 -0.138 0.000 1.048 364 V CA 1.923 64.139 62.300 -0.140 0.000 1.049 364 V CB -0.743 30.956 31.823 -0.206 0.000 0.672 364 V HN 0.253 nan 8.190 nan 0.000 0.457 365 T N 1.043 115.505 114.554 -0.154 0.000 2.746 365 T HA -0.234 4.116 4.350 0.000 0.000 0.267 365 T C 1.857 176.532 174.700 -0.041 0.000 1.039 365 T CA 2.015 64.052 62.100 -0.104 0.000 1.142 365 T CB -0.270 68.544 68.868 -0.089 0.000 0.866 365 T HN 0.749 nan 8.240 nan 0.000 0.444 366 K N 1.782 122.156 120.400 -0.043 0.000 2.097 366 K HA 0.163 4.483 4.320 0.000 0.000 0.205 366 K C 2.466 179.055 176.600 -0.019 0.000 1.050 366 K CA 1.252 57.525 56.287 -0.024 0.000 0.938 366 K CB -0.401 32.082 32.500 -0.027 0.000 0.718 366 K HN 0.242 nan 8.250 nan 0.000 0.442 367 A N 1.308 124.110 122.820 -0.031 0.000 1.969 367 A HA -0.055 4.265 4.320 0.000 0.000 0.218 367 A C 2.134 179.710 177.584 -0.012 0.000 1.169 367 A CA 1.170 53.193 52.037 -0.025 0.000 0.635 367 A CB -0.468 18.510 19.000 -0.037 0.000 0.810 367 A HN 0.349 nan 8.150 nan 0.000 0.445 368 L N -0.530 120.688 121.223 -0.009 0.000 2.095 368 L HA 0.139 4.479 4.340 0.000 0.000 0.204 368 L C 2.627 179.516 176.870 0.032 0.000 1.080 368 L CA 1.888 56.739 54.840 0.019 0.000 0.759 368 L CB -0.940 41.142 42.059 0.040 0.000 0.914 368 L HN 0.307 nan 8.230 nan 0.000 0.439 369 A N -1.011 121.827 122.820 0.030 0.000 1.883 369 A HA -0.231 4.089 4.320 0.000 0.000 0.217 369 A C 2.377 179.975 177.584 0.024 0.000 1.186 369 A CA 2.238 54.295 52.037 0.033 0.000 0.624 369 A CB -1.127 17.890 19.000 0.029 0.000 0.822 369 A HN 0.529 nan 8.150 nan 0.000 0.444 370 S N -0.580 115.129 115.700 0.014 0.000 2.370 370 S HA -0.179 4.291 4.470 0.000 0.000 0.226 370 S C 1.846 176.454 174.600 0.013 0.000 1.033 370 S CA 1.576 59.782 58.200 0.011 0.000 1.011 370 S CB -0.470 62.731 63.200 0.003 0.000 0.852 370 S HN 0.474 nan 8.310 nan 0.000 0.457 371 L N 1.546 122.777 121.223 0.014 0.000 2.131 371 L HA -0.001 4.339 4.340 0.000 0.000 0.210 371 L C 2.063 178.946 176.870 0.021 0.000 1.092 371 L CA 1.346 56.195 54.840 0.015 0.000 0.759 371 L CB -0.403 41.665 42.059 0.015 0.000 0.903 371 L HN 0.128 nan 8.230 nan 0.000 0.435 372 V N -0.734 119.196 119.914 0.026 0.000 2.407 372 V HA -0.183 3.937 4.120 0.000 0.000 0.245 372 V C 2.165 178.275 176.094 0.028 0.000 1.041 372 V CA 1.560 63.877 62.300 0.029 0.000 1.040 372 V CB -0.630 31.214 31.823 0.034 0.000 0.671 372 V HN 0.390 nan 8.190 nan 0.000 0.455 373 D N 0.043 120.459 120.400 0.026 0.000 2.084 373 D HA -0.191 4.449 4.640 0.000 0.000 0.194 373 D C 2.323 178.637 176.300 0.024 0.000 0.990 373 D CA 1.371 55.386 54.000 0.025 0.000 0.826 373 D CB -0.261 40.553 40.800 0.022 0.000 0.971 373 D HN 0.487 nan 8.370 nan 0.000 0.453 374 Q N -0.123 119.688 119.800 0.019 0.000 2.124 374 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 374 Q C 2.102 178.113 176.000 0.018 0.000 0.977 374 Q CA 1.427 57.240 55.803 0.016 0.000 0.850 374 Q CB -0.128 28.617 28.738 0.012 0.000 0.901 374 Q HN 0.257 nan 8.270 nan 0.000 0.429 375 T N 0.712 115.279 114.554 0.021 0.000 2.821 375 T HA -0.096 4.254 4.350 0.000 0.000 0.267 375 T C 1.922 176.641 174.700 0.031 0.000 1.046 375 T CA 1.079 63.193 62.100 0.024 0.000 1.139 375 T CB -0.221 68.663 68.868 0.026 0.000 0.871 375 T HN 0.381 nan 8.240 nan 0.000 0.454 376 A N 1.558 124.399 122.820 0.036 0.000 1.877 376 A HA -0.118 4.202 4.320 0.000 0.000 0.216 376 A C 2.207 179.820 177.584 0.049 0.000 1.186 376 A CA 1.883 53.948 52.037 0.047 0.000 0.620 376 A CB -0.713 18.314 19.000 0.045 0.000 0.822 376 A HN 0.431 nan 8.150 nan 0.000 0.443 377 E N -0.469 119.753 120.200 0.037 0.000 2.070 377 E HA -0.160 4.190 4.350 0.000 0.000 0.197 377 E C 2.083 178.700 176.600 0.028 0.000 1.004 377 E CA 2.148 58.568 56.400 0.033 0.000 0.805 377 E CB -0.420 29.294 29.700 0.023 0.000 0.744 377 E HN 0.594 nan 8.360 nan 0.000 0.451 378 T N -0.215 114.350 114.554 0.018 0.000 2.821 378 T HA -0.127 4.223 4.350 0.000 0.000 0.267 378 T C 1.780 176.475 174.700 -0.009 0.000 1.046 378 T CA 1.528 63.630 62.100 0.004 0.000 1.139 378 T CB -0.177 68.691 68.868 -0.000 0.000 0.871 378 T HN 0.019 nan 8.240 nan 0.000 0.454 379 K N 1.163 121.566 120.400 0.004 0.000 2.116 379 K HA 0.151 4.471 4.320 0.000 0.000 0.203 379 K C 2.349 178.961 176.600 0.021 0.000 1.052 379 K CA 0.931 57.205 56.287 -0.022 0.000 0.952 379 K CB -0.101 32.418 32.500 0.032 0.000 0.729 379 K HN 0.074 nan 8.250 nan 0.000 0.446 380 R N 0.317 120.879 120.500 0.104 0.000 2.080 380 R HA -0.128 4.212 4.340 0.000 0.000 0.236 380 R C 2.107 178.477 176.300 0.117 0.000 1.137 380 R CA 2.001 58.200 56.100 0.165 0.000 0.943 380 R CB -0.566 29.798 30.300 0.107 0.000 0.846 380 R HN 0.312 nan 8.270 nan 0.000 0.431 381 N N -0.066 118.665 118.700 0.053 0.000 2.192 381 N HA -0.216 4.524 4.740 0.000 0.000 0.188 381 N C 1.689 177.203 175.510 0.006 0.000 1.013 381 N CA 1.461 54.529 53.050 0.030 0.000 0.863 381 N CB -0.086 38.409 38.487 0.014 0.000 0.990 381 N HN 0.141 nan 8.380 nan 0.000 0.430 382 M N -0.742 118.829 119.600 -0.048 0.000 2.132 382 M HA -0.153 4.327 4.480 0.000 0.000 0.263 382 M C 1.062 177.288 176.300 -0.123 0.000 1.065 382 M CA 1.497 56.723 55.300 -0.123 0.000 1.122 382 M CB -0.767 31.697 32.600 -0.228 0.000 1.365 382 M HN 0.208 nan 8.290 nan 0.000 0.411 383 Y N 0.968 121.276 120.300 0.014 0.000 2.163 383 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 383 Y C 2.577 178.484 175.900 0.011 0.000 1.136 383 Y CA 1.876 59.984 58.100 0.013 0.000 1.147 383 Y CB -0.827 37.642 38.460 0.015 0.000 0.987 383 Y HN 0.381 nan 8.280 nan 0.000 0.509 384 E N -0.108 120.196 120.200 0.172 0.000 2.085 384 E HA -0.213 4.137 4.350 0.000 0.000 0.194 384 E C 2.217 178.855 176.600 0.064 0.000 0.994 384 E CA 1.720 58.180 56.400 0.100 0.000 0.801 384 E CB -0.129 29.616 29.700 0.074 0.000 0.743 384 E HN 0.497 nan 8.360 nan 0.000 0.453 385 S N -0.141 115.584 115.700 0.042 0.000 2.507 385 S HA -0.022 4.448 4.470 0.000 0.000 0.235 385 S C 1.552 176.169 174.600 0.028 0.000 0.988 385 S CA 0.555 58.769 58.200 0.024 0.000 0.944 385 S CB 0.109 63.312 63.200 0.006 0.000 0.762 385 S HN 0.057 nan 8.310 nan 0.000 0.526 386 K N 0.618 121.046 120.400 0.047 0.000 2.358 386 K HA 0.254 4.574 4.320 0.000 0.000 0.197 386 K C 1.153 177.793 176.600 0.066 0.000 1.025 386 K CA 0.566 56.885 56.287 0.053 0.000 1.104 386 K CB 0.080 32.620 32.500 0.066 0.000 0.855 386 K HN 0.549 nan 8.250 nan 0.000 0.531 387 G N 2.396 111.237 108.800 0.068 0.000 2.225 387 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 387 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 387 G C 0.089 175.028 174.900 0.064 0.000 1.060 387 G CA 0.635 45.768 45.100 0.056 0.000 0.833 387 G HN 0.267 nan 8.290 nan 0.000 0.498 388 S N -0.396 115.364 115.700 0.101 0.000 2.560 388 S HA 0.451 4.921 4.470 0.000 0.000 0.284 388 S C 1.934 176.545 174.600 0.018 0.000 1.327 388 S CA 0.833 59.078 58.200 0.076 0.000 1.055 388 S CB 0.719 63.977 63.200 0.096 0.000 0.868 388 S HN 1.580 nan 8.310 nan 0.000 0.506 389 S N 4.041 119.737 115.700 -0.008 0.000 2.496 389 S HA 0.058 4.528 4.470 0.000 0.000 0.224 389 S C 1.876 176.450 174.600 -0.043 0.000 0.996 389 S CA 0.495 58.684 58.200 -0.018 0.000 0.927 389 S CB -0.480 62.710 63.200 -0.016 0.000 0.774 389 S HN 0.894 nan 8.310 nan 0.000 0.524 390 A N 1.391 124.160 122.820 -0.085 0.000 2.125 390 A HA 0.115 4.435 4.320 0.000 0.000 0.219 390 A C 2.142 179.674 177.584 -0.088 0.000 1.156 390 A CA 1.265 53.230 52.037 -0.120 0.000 0.671 390 A CB -0.906 17.950 19.000 -0.240 0.000 0.794 390 A HN 0.469 nan 8.150 nan 0.000 0.459 391 V N -0.661 119.222 119.914 -0.052 0.000 2.759 391 V HA -0.197 3.923 4.120 0.000 0.000 0.256 391 V C 2.799 178.886 176.094 -0.012 0.000 1.080 391 V CA 1.677 63.969 62.300 -0.013 0.000 1.101 391 V CB -0.845 30.995 31.823 0.028 0.000 0.698 391 V HN 0.628 nan 8.190 nan 0.000 0.477 392 A N -0.753 122.055 122.820 -0.019 0.000 1.878 392 A HA -0.040 4.280 4.320 0.000 0.000 0.213 392 A C 1.263 178.831 177.584 -0.026 0.000 1.192 392 A CA 0.465 52.492 52.037 -0.017 0.000 0.619 392 A CB -0.295 18.695 19.000 -0.016 0.000 0.837 392 A HN 0.460 nan 8.150 nan 0.000 0.446 393 D N 0.946 121.324 120.400 -0.036 0.000 2.412 393 D HA 0.081 4.721 4.640 0.000 0.000 0.257 393 D C -0.261 176.010 176.300 -0.048 0.000 1.217 393 D CA 0.130 54.103 54.000 -0.045 0.000 0.897 393 D CB 0.489 41.261 40.800 -0.048 0.000 1.132 393 D HN 0.126 nan 8.370 nan 0.000 0.493 394 D N 1.186 121.552 120.400 -0.058 0.000 2.363 394 D HA -0.086 4.554 4.640 0.000 0.000 0.226 394 D C 1.492 177.736 176.300 -0.093 0.000 1.020 394 D CA 0.430 54.393 54.000 -0.061 0.000 0.892 394 D CB 0.179 40.942 40.800 -0.062 0.000 0.900 394 D HN 0.388 nan 8.370 nan 0.000 0.531 395 S N -1.351 114.280 115.700 -0.116 0.000 2.556 395 S HA 0.133 4.603 4.470 0.000 0.000 0.216 395 S C 0.876 175.490 174.600 0.024 0.000 0.970 395 S CA -0.211 57.887 58.200 -0.171 0.000 0.912 395 S CB 0.691 63.736 63.200 -0.257 0.000 0.790 395 S HN -0.026 nan 8.310 nan 0.000 0.504 396 K N 0.097 120.497 120.400 0.000 0.000 2.307 396 K HA 0.574 4.894 4.320 0.000 0.000 0.239 396 K C -0.264 176.335 176.600 -0.001 0.000 1.083 396 K CA -1.196 55.094 56.287 0.006 0.000 0.913 396 K CB 0.316 32.788 32.500 -0.048 0.000 1.322 396 K HN 0.020 nan 8.250 nan 0.000 0.514 397 L N 0.610 121.816 121.223 -0.029 0.000 3.781 397 L HA -0.281 4.059 4.340 0.000 0.000 0.426 397 L C -0.476 176.413 176.870 0.031 0.000 1.197 397 L CA 0.734 55.569 54.840 -0.008 0.000 0.907 397 L CB -1.404 40.648 42.059 -0.012 0.000 1.812 397 L HN 0.410 nan 8.230 nan 0.000 0.956 398 R N 0.115 120.640 120.500 0.042 0.000 2.346 398 R HA 0.447 4.787 4.340 0.000 0.000 0.311 398 R C -2.231 174.096 176.300 0.044 0.000 0.983 398 R CA -1.874 54.259 56.100 0.056 0.000 0.880 398 R CB 0.812 31.169 30.300 0.094 0.000 1.100 398 R HN -0.172 nan 8.270 nan 0.000 0.453 399 P HA -0.027 nan 4.420 nan 0.000 0.265 399 P C -0.759 176.555 177.300 0.023 0.000 1.193 399 P CA 0.001 63.121 63.100 0.033 0.000 0.765 399 P CB 0.652 32.372 31.700 0.033 0.000 0.823 400 V N 5.661 125.582 119.914 0.011 0.000 2.370 400 V HA 0.391 4.511 4.120 0.000 0.000 0.283 400 V C 0.325 176.427 176.094 0.014 0.000 1.023 400 V CA -0.253 62.053 62.300 0.009 0.000 0.857 400 V CB 0.807 32.628 31.823 -0.004 0.000 0.985 400 V HN 0.365 nan 8.190 nan 0.000 0.443 401 I N 5.651 126.237 120.570 0.027 0.000 2.498 401 I HA 0.654 4.824 4.170 0.000 0.000 0.290 401 I C -0.763 175.393 176.117 0.065 0.000 1.032 401 I CA -0.591 60.710 61.300 0.001 0.000 1.073 401 I CB 2.036 40.038 38.000 0.003 0.000 1.251 401 I HN 0.944 nan 8.210 nan 0.000 0.426 402 H N 3.316 122.352 119.070 -0.056 0.000 3.029 402 H HA 0.540 5.096 4.556 0.000 0.000 0.358 402 H C -0.518 174.780 175.328 -0.050 0.000 1.129 402 H CA -0.969 55.047 56.048 -0.054 0.000 1.230 402 H CB 0.976 30.703 29.762 -0.058 0.000 1.827 402 H HN 0.708 nan 8.280 nan 0.000 0.530 403 C N 2.467 121.830 119.300 0.105 0.000 3.170 403 C HA 0.507 4.967 4.460 0.000 0.000 0.098 403 C C 1.977 177.149 174.990 0.303 0.000 2.338 403 C CA 0.241 59.297 59.018 0.064 0.000 1.525 403 C CB -0.305 27.366 27.740 -0.116 0.000 2.361 403 C HN 0.984 nan 8.230 nan 0.000 0.310 404 R N 0.545 121.160 120.500 0.192 0.000 2.102 404 R HA 0.320 4.660 4.340 0.000 0.000 0.208 404 R C 2.031 178.493 176.300 0.270 0.000 1.131 404 R CA 1.092 57.344 56.100 0.252 0.000 1.054 404 R CB -0.409 29.956 30.300 0.108 0.000 0.954 404 R HN 0.688 nan 8.270 nan 0.000 0.465 405 A N -0.452 122.486 122.820 0.197 0.000 2.063 405 A HA 0.279 4.599 4.320 0.000 0.000 0.211 405 A C 1.218 178.868 177.584 0.109 0.000 1.177 405 A CA 0.719 52.892 52.037 0.227 0.000 0.759 405 A CB 0.206 19.233 19.000 0.046 0.000 0.857 405 A HN 0.580 nan 8.150 nan 0.000 0.468 406 G N -0.975 107.865 108.800 0.067 0.000 2.149 406 G HA2 -0.143 3.817 3.960 0.000 0.000 0.235 406 G HA3 -0.143 3.817 3.960 0.000 0.000 0.235 406 G C 0.735 175.643 174.900 0.014 0.000 1.018 406 G CA 0.751 45.878 45.100 0.046 0.000 0.728 406 G HN 1.763 nan 8.290 nan 0.000 0.508 407 V N -4.641 115.265 119.914 -0.014 0.000 3.380 407 V HA 0.691 4.811 4.120 0.000 0.000 0.277 407 V C 1.541 177.613 176.094 -0.036 0.000 1.590 407 V CA 1.357 63.646 62.300 -0.018 0.000 1.019 407 V CB 0.035 31.847 31.823 -0.019 0.000 0.828 407 V HN 0.996 nan 8.190 nan 0.000 0.427 408 G N 0.840 109.596 108.800 -0.073 0.000 2.598 408 G HA2 0.151 4.111 3.960 0.000 0.000 0.225 408 G HA3 0.151 4.111 3.960 0.000 0.000 0.225 408 G C 1.360 176.189 174.900 -0.118 0.000 1.631 408 G CA 0.392 45.443 45.100 -0.081 0.000 0.821 408 G HN 0.290 nan 8.290 nan 0.000 0.610 409 R N -0.019 120.309 120.500 -0.286 0.000 2.091 409 R HA -0.038 4.302 4.340 0.000 0.000 0.238 409 R C 2.832 178.932 176.300 -0.333 0.000 1.136 409 R CA 1.936 57.668 56.100 -0.612 0.000 0.959 409 R CB -0.701 28.950 30.300 -1.082 0.000 0.856 409 R HN 0.312 nan 8.270 nan 0.000 0.437 410 T N 0.684 115.121 114.554 -0.195 0.000 2.684 410 T HA -0.195 4.155 4.350 0.000 0.000 0.267 410 T C 1.902 176.595 174.700 -0.012 0.000 1.036 410 T CA 1.601 63.655 62.100 -0.076 0.000 1.148 410 T CB -0.306 68.543 68.868 -0.031 0.000 0.863 410 T HN 0.427 nan 8.240 nan 0.000 0.436 411 A N 1.038 123.854 122.820 -0.006 0.000 1.902 411 A HA -0.178 4.142 4.320 0.000 0.000 0.217 411 A C 2.263 179.881 177.584 0.058 0.000 1.181 411 A CA 2.050 54.103 52.037 0.026 0.000 0.623 411 A CB -0.801 18.212 19.000 0.022 0.000 0.818 411 A HN 0.617 nan 8.150 nan 0.000 0.443 412 Q N -0.801 119.051 119.800 0.086 0.000 2.061 412 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 412 Q C 1.976 178.076 176.000 0.167 0.000 0.984 412 Q CA 1.895 57.792 55.803 0.157 0.000 0.846 412 Q CB -0.289 28.621 28.738 0.287 0.000 0.902 412 Q HN 0.539 nan 8.270 nan 0.000 0.421 413 L N 0.523 121.859 121.223 0.188 0.000 2.056 413 L HA -0.109 4.231 4.340 0.000 0.000 0.207 413 L C 2.081 179.009 176.870 0.096 0.000 1.078 413 L CA 1.586 56.526 54.840 0.166 0.000 0.749 413 L CB -0.450 41.714 42.059 0.174 0.000 0.901 413 L HN 0.364 nan 8.230 nan 0.000 0.433 414 I N -0.253 120.360 120.570 0.072 0.000 2.264 414 I HA -0.252 3.918 4.170 0.000 0.000 0.248 414 I C 2.361 178.510 176.117 0.053 0.000 1.111 414 I CA 1.408 62.741 61.300 0.055 0.000 1.382 414 I CB -0.958 37.069 38.000 0.045 0.000 1.060 414 I HN 0.471 nan 8.210 nan 0.000 0.418 415 G N 0.045 108.880 108.800 0.058 0.000 2.471 415 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 415 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 415 G C 1.771 176.699 174.900 0.048 0.000 1.125 415 G CA 0.723 45.854 45.100 0.051 0.000 0.775 415 G HN 0.496 nan 8.290 nan 0.000 0.548 416 A N 0.467 123.319 122.820 0.054 0.000 1.930 416 A HA 0.238 4.558 4.320 0.000 0.000 0.215 416 A C 2.380 179.986 177.584 0.037 0.000 1.176 416 A CA 1.190 53.253 52.037 0.044 0.000 0.632 416 A CB -0.220 18.810 19.000 0.051 0.000 0.819 416 A HN 0.356 nan 8.150 nan 0.000 0.445 417 M N -1.060 118.565 119.600 0.042 0.000 2.132 417 M HA -0.154 4.326 4.480 0.000 0.000 0.263 417 M C 2.276 178.595 176.300 0.031 0.000 1.065 417 M CA 1.157 56.478 55.300 0.035 0.000 1.122 417 M CB -0.604 32.020 32.600 0.039 0.000 1.365 417 M HN 0.507 nan 8.290 nan 0.000 0.411 418 C N 0.329 119.649 119.300 0.033 0.000 2.425 418 C HA -0.131 4.330 4.460 0.000 0.000 0.277 418 C C 2.726 177.732 174.990 0.027 0.000 1.280 418 C CA 0.931 59.968 59.018 0.030 0.000 1.744 418 C CB -0.804 26.955 27.740 0.033 0.000 1.989 418 C HN 0.567 nan 8.230 nan 0.000 0.491 419 M N 1.078 120.693 119.600 0.026 0.000 2.476 419 M HA -0.059 4.421 4.480 0.000 0.000 0.262 419 M C 1.275 177.585 176.300 0.016 0.000 1.079 419 M CA 1.235 56.548 55.300 0.021 0.000 1.104 419 M CB -0.554 32.057 32.600 0.020 0.000 1.409 419 M HN 0.673 nan 8.290 nan 0.000 0.467 420 N N -0.535 118.175 118.700 0.017 0.000 2.321 420 N HA 0.024 4.764 4.740 0.000 0.000 0.242 420 N C -0.641 174.878 175.510 0.015 0.000 1.141 420 N CA -0.302 52.756 53.050 0.013 0.000 0.864 420 N CB 0.393 38.887 38.487 0.011 0.000 1.100 420 N HN -0.075 nan 8.380 nan 0.000 0.510 421 D N 0.370 120.780 120.400 0.017 0.000 2.440 421 D HA 0.111 4.751 4.640 0.000 0.000 0.239 421 D C 0.903 177.212 176.300 0.015 0.000 1.084 421 D CA -0.675 53.335 54.000 0.016 0.000 0.843 421 D CB 1.681 42.492 40.800 0.019 0.000 1.097 421 D HN 0.257 nan 8.370 nan 0.000 0.531 422 S N 3.828 119.536 115.700 0.013 0.000 2.419 422 S HA -0.195 4.275 4.470 0.000 0.000 0.235 422 S C 1.608 176.215 174.600 0.012 0.000 1.019 422 S CA 0.600 58.807 58.200 0.012 0.000 0.982 422 S CB -0.166 63.040 63.200 0.010 0.000 0.789 422 S HN 0.531 nan 8.310 nan 0.000 0.490 423 R N 1.497 122.005 120.500 0.012 0.000 2.328 423 R HA 0.161 4.501 4.340 0.000 0.000 0.207 423 R C 0.272 176.580 176.300 0.013 0.000 1.056 423 R CA 0.705 56.812 56.100 0.012 0.000 1.016 423 R CB -0.320 29.987 30.300 0.011 0.000 0.872 423 R HN 0.370 nan 8.270 nan 0.000 0.471 424 N N 0.439 119.148 118.700 0.015 0.000 2.451 424 N HA -0.006 4.734 4.740 0.000 0.000 0.264 424 N C -0.652 174.869 175.510 0.018 0.000 1.167 424 N CA 0.103 53.163 53.050 0.017 0.000 0.898 424 N CB 0.944 39.443 38.487 0.020 0.000 1.176 424 N HN -0.033 nan 8.380 nan 0.000 0.507 425 S N 0.967 116.677 115.700 0.016 0.000 2.533 425 S HA 0.007 4.477 4.470 0.000 0.000 0.282 425 S C 0.737 175.348 174.600 0.019 0.000 1.304 425 S CA 0.238 58.448 58.200 0.018 0.000 1.063 425 S CB 0.243 63.452 63.200 0.015 0.000 0.881 425 S HN 0.320 nan 8.310 nan 0.000 0.493 426 Q N -0.092 119.722 119.800 0.024 0.000 2.385 426 Q HA -0.215 4.125 4.340 0.000 0.000 0.215 426 Q C -0.361 175.653 176.000 0.025 0.000 0.671 426 Q CA 0.687 56.505 55.803 0.025 0.000 1.335 426 Q CB -2.210 26.539 28.738 0.019 0.000 1.425 426 Q HN 0.721 nan 8.270 nan 0.000 0.781 427 L N 2.123 123.361 121.223 0.025 0.000 2.367 427 L HA 0.290 4.630 4.340 0.000 0.000 0.275 427 L C 0.745 177.634 176.870 0.033 0.000 1.129 427 L CA 0.462 55.318 54.840 0.025 0.000 0.839 427 L CB 0.973 43.047 42.059 0.024 0.000 1.133 427 L HN 0.245 nan 8.230 nan 0.000 0.453 428 S N 3.168 118.887 115.700 0.032 0.000 2.669 428 S HA 0.303 4.773 4.470 0.000 0.000 0.270 428 S C 1.165 175.791 174.600 0.043 0.000 1.225 428 S CA -0.509 57.715 58.200 0.040 0.000 0.991 428 S CB 1.297 64.514 63.200 0.029 0.000 0.987 428 S HN 0.464 nan 8.310 nan 0.000 0.552 429 V N 0.890 120.837 119.914 0.055 0.000 2.515 429 V HA -0.124 3.996 4.120 0.000 0.000 0.250 429 V C 2.701 178.820 176.094 0.041 0.000 1.058 429 V CA 2.116 64.448 62.300 0.054 0.000 1.064 429 V CB -1.251 30.614 31.823 0.070 0.000 0.675 429 V HN 1.032 nan 8.190 nan 0.000 0.461 430 E N 0.317 120.537 120.200 0.034 0.000 2.051 430 E HA -0.267 4.083 4.350 0.000 0.000 0.192 430 E C 1.867 178.482 176.600 0.024 0.000 0.991 430 E CA 1.663 58.079 56.400 0.026 0.000 0.799 430 E CB -0.082 29.629 29.700 0.018 0.000 0.748 430 E HN 0.592 nan 8.360 nan 0.000 0.449 431 D N 0.295 120.709 120.400 0.023 0.000 2.117 431 D HA -0.179 4.461 4.640 0.000 0.000 0.197 431 D C 2.048 178.363 176.300 0.025 0.000 0.987 431 D CA 0.975 54.988 54.000 0.022 0.000 0.829 431 D CB -0.245 40.567 40.800 0.020 0.000 0.961 431 D HN 0.274 nan 8.370 nan 0.000 0.460 432 M N 0.395 120.013 119.600 0.029 0.000 2.082 432 M HA -0.199 4.281 4.480 0.000 0.000 0.258 432 M C 2.165 178.485 176.300 0.033 0.000 1.069 432 M CA 1.354 56.673 55.300 0.032 0.000 1.102 432 M CB 0.062 32.684 32.600 0.036 0.000 1.336 432 M HN -0.123 nan 8.290 nan 0.000 0.404 433 V N -1.050 118.884 119.914 0.033 0.000 2.488 433 V HA -0.184 3.936 4.120 0.000 0.000 0.246 433 V C 2.161 178.274 176.094 0.031 0.000 1.046 433 V CA 1.857 64.177 62.300 0.033 0.000 1.053 433 V CB -0.440 31.403 31.823 0.033 0.000 0.679 433 V HN 0.457 nan 8.190 nan 0.000 0.458 434 S N -0.308 115.409 115.700 0.027 0.000 2.399 434 S HA -0.247 4.223 4.470 0.000 0.000 0.231 434 S C 1.950 176.565 174.600 0.025 0.000 1.022 434 S CA 1.366 59.581 58.200 0.025 0.000 0.983 434 S CB -0.251 62.961 63.200 0.020 0.000 0.803 434 S HN 0.669 nan 8.310 nan 0.000 0.480 435 Q N 0.371 120.186 119.800 0.025 0.000 2.123 435 Q HA 0.123 4.463 4.340 0.000 0.000 0.199 435 Q C 2.171 178.190 176.000 0.032 0.000 0.966 435 Q CA 0.911 56.730 55.803 0.025 0.000 0.845 435 Q CB -0.205 28.548 28.738 0.024 0.000 0.907 435 Q HN 0.509 nan 8.270 nan 0.000 0.439 436 M N -0.092 119.529 119.600 0.035 0.000 2.099 436 M HA -0.149 4.331 4.480 0.000 0.000 0.262 436 M C 2.109 178.435 176.300 0.044 0.000 1.067 436 M CA 1.514 56.837 55.300 0.040 0.000 1.124 436 M CB -0.105 32.518 32.600 0.039 0.000 1.353 436 M HN 0.093 nan 8.290 nan 0.000 0.410 437 R N -0.547 119.979 120.500 0.043 0.000 2.096 437 R HA -0.094 4.246 4.340 0.000 0.000 0.235 437 R C 2.001 178.335 176.300 0.056 0.000 1.127 437 R CA 1.161 57.292 56.100 0.052 0.000 0.968 437 R CB -0.432 29.896 30.300 0.046 0.000 0.861 437 R HN 0.240 nan 8.270 nan 0.000 0.440 438 V N 0.878 120.814 119.914 0.037 0.000 2.871 438 V HA -0.154 3.966 4.120 0.000 0.000 0.256 438 V C 1.557 177.661 176.094 0.015 0.000 1.082 438 V CA 1.511 63.823 62.300 0.020 0.000 1.105 438 V CB -0.178 31.651 31.823 0.009 0.000 0.713 438 V HN 0.360 nan 8.190 nan 0.000 0.473 439 Q N -1.091 118.728 119.800 0.033 0.000 2.282 439 Q HA 0.194 4.534 4.340 0.000 0.000 0.206 439 Q C 1.871 177.904 176.000 0.054 0.000 0.878 439 Q CA 0.137 55.962 55.803 0.038 0.000 0.944 439 Q CB 0.625 29.390 28.738 0.046 0.000 1.100 439 Q HN 0.571 nan 8.270 nan 0.000 0.509 440 R N 0.074 120.619 120.500 0.075 0.000 4.528 440 R HA 0.080 4.420 4.340 0.000 0.000 0.121 440 R C -0.953 175.460 176.300 0.188 0.000 0.727 440 R CA 0.978 57.139 56.100 0.102 0.000 0.977 440 R CB 0.719 31.062 30.300 0.071 0.000 1.506 440 R HN 0.264 nan 8.270 nan 0.000 0.428 441 N N -2.332 116.466 118.700 0.162 0.000 3.348 441 N HA 0.161 4.901 4.740 0.000 0.000 0.233 441 N C -0.040 175.542 175.510 0.119 0.000 1.440 441 N CA -0.269 52.906 53.050 0.207 0.000 0.887 441 N CB 0.587 39.142 38.487 0.113 0.000 1.410 441 N HN 0.116 nan 8.380 nan 0.000 0.502 442 G N -0.579 108.286 108.800 0.110 0.000 2.776 442 G HA2 0.027 3.987 3.960 0.000 0.000 0.209 442 G HA3 0.027 3.987 3.960 0.000 0.000 0.209 442 G C 0.515 175.434 174.900 0.032 0.000 1.145 442 G CA 0.511 45.651 45.100 0.067 0.000 0.791 442 G HN 0.569 nan 8.290 nan 0.000 0.530 443 I N 0.329 120.910 120.570 0.018 0.000 3.030 443 I HA 0.151 4.321 4.170 0.000 0.000 0.270 443 I C 1.016 177.134 176.117 0.003 0.000 1.211 443 I CA -0.045 61.253 61.300 -0.003 0.000 1.479 443 I CB -0.878 37.106 38.000 -0.026 0.000 1.105 443 I HN 0.097 nan 8.210 nan 0.000 0.447 444 M N 2.083 121.693 119.600 0.017 0.000 2.301 444 M HA -0.104 4.376 4.480 0.000 0.000 0.404 444 M C 0.570 176.881 176.300 0.019 0.000 1.497 444 M CA 0.845 56.157 55.300 0.020 0.000 0.867 444 M CB -0.649 31.971 32.600 0.033 0.000 2.037 444 M HN 0.050 nan 8.290 nan 0.000 0.496 445 V N 3.570 123.493 119.914 0.016 0.000 5.931 445 V HA -0.255 3.865 4.120 0.000 0.000 0.317 445 V C 1.314 177.416 176.094 0.014 0.000 0.562 445 V CA 1.009 63.323 62.300 0.023 0.000 1.035 445 V CB -1.595 30.247 31.823 0.033 0.000 1.148 445 V HN 1.017 nan 8.190 nan 0.000 0.523 446 Q N 1.811 121.611 119.800 0.000 0.000 1.965 446 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 446 Q C 1.139 177.135 176.000 -0.006 0.000 0.981 446 Q CA 1.281 57.075 55.803 -0.015 0.000 0.834 446 Q CB 0.288 29.001 28.738 -0.042 0.000 0.900 446 Q HN 0.722 nan 8.270 nan 0.000 0.426 447 K N 1.356 121.759 120.400 0.005 0.000 2.118 447 K HA 0.076 4.396 4.320 0.000 0.000 0.267 447 K C 0.390 177.006 176.600 0.026 0.000 0.991 447 K CA -0.235 56.060 56.287 0.014 0.000 0.916 447 K CB 0.899 33.413 32.500 0.023 0.000 1.041 447 K HN 0.141 nan 8.250 nan 0.000 0.455 448 D N 1.993 122.407 120.400 0.022 0.000 2.182 448 D HA -0.169 4.471 4.640 0.000 0.000 0.201 448 D C 1.385 177.704 176.300 0.032 0.000 0.986 448 D CA 1.248 55.263 54.000 0.025 0.000 0.847 448 D CB 0.550 41.362 40.800 0.019 0.000 0.942 448 D HN 0.584 nan 8.370 nan 0.000 0.467 449 E N 0.414 120.636 120.200 0.037 0.000 2.208 449 E HA -0.165 4.185 4.350 0.000 0.000 0.193 449 E C 1.782 178.416 176.600 0.055 0.000 0.988 449 E CA 0.547 56.971 56.400 0.041 0.000 0.828 449 E CB -0.466 29.260 29.700 0.043 0.000 0.763 449 E HN 0.387 nan 8.360 nan 0.000 0.478 450 Q N 0.354 120.198 119.800 0.073 0.000 2.123 450 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 450 Q C 2.233 178.275 176.000 0.071 0.000 0.966 450 Q CA 0.976 56.838 55.803 0.098 0.000 0.845 450 Q CB -0.133 28.673 28.738 0.113 0.000 0.907 450 Q HN 0.169 nan 8.270 nan 0.000 0.439 451 L N 1.355 122.611 121.223 0.054 0.000 2.131 451 L HA -0.164 4.176 4.340 0.000 0.000 0.210 451 L C 1.043 177.939 176.870 0.042 0.000 1.092 451 L CA 1.849 56.717 54.840 0.047 0.000 0.759 451 L CB -0.415 41.668 42.059 0.040 0.000 0.903 451 L HN 0.083 nan 8.230 nan 0.000 0.435 452 D N -1.090 119.333 120.400 0.037 0.000 2.178 452 D HA -0.124 4.516 4.640 0.000 0.000 0.202 452 D C 2.345 178.655 176.300 0.017 0.000 0.974 452 D CA 1.261 55.277 54.000 0.027 0.000 0.841 452 D CB -0.134 40.679 40.800 0.021 0.000 0.953 452 D HN 0.250 nan 8.370 nan 0.000 0.478 453 V N 0.816 120.743 119.914 0.021 0.000 2.358 453 V HA -0.176 3.944 4.120 0.000 0.000 0.246 453 V C 2.515 178.614 176.094 0.009 0.000 1.047 453 V CA 1.044 63.348 62.300 0.006 0.000 1.035 453 V CB -0.375 31.454 31.823 0.010 0.000 0.658 453 V HN 0.235 nan 8.190 nan 0.000 0.452 454 L N -0.664 120.576 121.223 0.028 0.000 2.046 454 L HA -0.169 4.171 4.340 0.000 0.000 0.208 454 L C 2.359 179.242 176.870 0.021 0.000 1.077 454 L CA 1.681 56.540 54.840 0.030 0.000 0.747 454 L CB -0.516 41.569 42.059 0.045 0.000 0.896 454 L HN 0.284 nan 8.230 nan 0.000 0.432 455 I N -0.322 120.264 120.570 0.027 0.000 2.394 455 I HA -0.276 3.894 4.170 0.000 0.000 0.251 455 I C 2.597 178.690 176.117 -0.040 0.000 1.136 455 I CA 1.231 62.550 61.300 0.032 0.000 1.425 455 I CB -0.245 37.792 38.000 0.062 0.000 1.079 455 I HN 0.218 nan 8.210 nan 0.000 0.425 456 K N 0.788 121.158 120.400 -0.049 0.000 2.057 456 K HA -0.102 4.218 4.320 0.000 0.000 0.206 456 K C 2.121 178.656 176.600 -0.109 0.000 1.050 456 K CA 1.197 57.428 56.287 -0.093 0.000 0.935 456 K CB -0.025 32.437 32.500 -0.064 0.000 0.715 456 K HN 0.277 nan 8.250 nan 0.000 0.439 457 L N 0.069 121.252 121.223 -0.066 0.000 2.056 457 L HA -0.133 4.207 4.340 0.000 0.000 0.207 457 L C 2.543 179.372 176.870 -0.068 0.000 1.078 457 L CA 1.108 55.914 54.840 -0.057 0.000 0.749 457 L CB -0.591 41.453 42.059 -0.026 0.000 0.901 457 L HN 0.163 nan 8.230 nan 0.000 0.433 458 A N 0.125 122.914 122.820 -0.052 0.000 1.940 458 A HA -0.280 4.040 4.320 0.000 0.000 0.219 458 A C 2.278 179.783 177.584 -0.130 0.000 1.176 458 A CA 2.099 54.122 52.037 -0.024 0.000 0.631 458 A CB -0.522 18.514 19.000 0.059 0.000 0.814 458 A HN 0.532 nan 8.150 nan 0.000 0.446 459 E N -0.603 119.384 120.200 -0.355 0.000 2.072 459 E HA -0.035 4.315 4.350 0.000 0.000 0.190 459 E C 1.972 178.347 176.600 -0.375 0.000 0.982 459 E CA 0.899 56.840 56.400 -0.766 0.000 0.803 459 E CB -0.484 28.671 29.700 -0.908 0.000 0.755 459 E HN 0.451 nan 8.360 nan 0.000 0.453 460 G N 0.151 108.818 108.800 -0.220 0.000 2.470 460 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 460 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 460 G C 1.339 176.190 174.900 -0.081 0.000 1.121 460 G CA 0.529 45.553 45.100 -0.128 0.000 0.766 460 G HN 0.292 nan 8.290 nan 0.000 0.553 461 Q N -0.993 118.765 119.800 -0.071 0.000 2.384 461 Q HA 0.256 4.596 4.340 0.000 0.000 0.207 461 Q C 1.630 177.635 176.000 0.009 0.000 0.904 461 Q CA 0.274 56.063 55.803 -0.022 0.000 0.933 461 Q CB 0.643 29.378 28.738 -0.006 0.000 1.077 461 Q HN 0.438 nan 8.270 nan 0.000 0.522 462 G N 2.444 111.254 108.800 0.017 0.000 2.147 462 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 462 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 462 G C -0.048 174.943 174.900 0.152 0.000 1.005 462 G CA 0.278 45.447 45.100 0.114 0.000 0.713 462 G HN 0.250 nan 8.290 nan 0.000 0.515 463 R N 1.115 121.702 120.500 0.144 0.000 2.308 463 R HA 0.437 4.777 4.340 0.000 0.000 0.305 463 R C -1.936 174.495 176.300 0.219 0.000 1.053 463 R CA -1.626 54.555 56.100 0.134 0.000 0.957 463 R CB 0.899 31.251 30.300 0.088 0.000 1.022 463 R HN 0.140 nan 8.270 nan 0.000 0.461 464 P HA -0.031 nan 4.420 nan 0.000 0.268 464 P C 0.502 177.847 177.300 0.075 0.000 1.204 464 P CA 0.068 63.206 63.100 0.063 0.000 0.768 464 P CB 0.874 32.584 31.700 0.016 0.000 0.842 465 L N 1.998 123.235 121.223 0.024 0.000 2.007 465 L HA -0.009 4.331 4.340 0.000 0.000 0.205 465 L C 1.228 178.106 176.870 0.013 0.000 1.073 465 L CA 1.343 56.211 54.840 0.045 0.000 0.744 465 L CB -0.449 41.614 42.059 0.008 0.000 0.898 465 L HN 0.324 nan 8.230 nan 0.000 0.435 466 L N -0.434 120.775 121.223 -0.022 0.000 2.344 466 L HA 0.269 4.609 4.340 0.000 0.000 0.272 466 L C -0.203 176.659 176.870 -0.013 0.000 1.035 466 L CA -0.496 54.334 54.840 -0.017 0.000 0.807 466 L CB 1.206 43.246 42.059 -0.030 0.000 1.237 466 L HN 0.094 nan 8.230 nan 0.000 0.442 467 N N 0.178 118.874 118.700 -0.006 0.000 2.424 467 N HA 0.389 5.129 4.740 0.000 0.000 0.257 467 N C -0.422 175.082 175.510 -0.010 0.000 1.250 467 N CA -0.119 52.928 53.050 -0.004 0.000 0.946 467 N CB 0.763 39.250 38.487 0.000 0.000 1.175 467 N HN 0.707 nan 8.380 nan 0.000 0.477 468 S N 0.000 115.695 115.700 -0.009 0.000 2.498 468 S HA 0.000 4.470 4.470 0.000 0.000 0.327 468 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 468 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517