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 3f99_1_A DATA FIRST_RESID 187 DATA SEQUENCE SPYGPEARAE LSSRLTTLRN TLAPATNDPR YLQACGGEKL NRFRDIQCRR DATA SEQUENCE QTAVRADLNA NYIQVGNTRT IACQYPLQSQ LESHFRMLAE NRTPVLAVLA DATA SEQUENCE SSSEIANQRF GMPDYFRQSG TYGSITVESK MTQQVGLGDG IMADMYTLTI DATA SEQUENCE REAGQKTISV PVVHVGNFPD QTAVSSEVTK ALASLVDQTA ETKRNMYESK DATA SEQUENCE GSSAVADDSK LRPVIHCRAG VGRTAQLIGA MCMNDSRNSQ LSVEDMVSQM DATA SEQUENCE RVQRNGIMVQ KDEQLDVLIK LAEGQGRPLL NS 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 187 S HA 0.000 nan 4.470 nan 0.000 0.327 187 S C 0.000 174.558 174.600 -0.071 0.000 1.055 187 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 187 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 188 P HA 0.022 nan 4.420 nan 0.000 0.217 188 P C 0.179 177.156 177.300 -0.539 0.000 1.148 188 P CA 1.345 64.204 63.100 -0.402 0.000 0.828 188 P CB -0.171 31.164 31.700 -0.608 0.000 0.783 189 Y N -2.081 118.220 120.300 0.002 0.000 2.660 189 Y HA 0.419 4.992 4.550 0.038 0.000 0.254 189 Y C 1.570 177.471 175.900 0.002 0.000 1.176 189 Y CA -0.744 57.357 58.100 0.003 0.000 1.195 189 Y CB -0.007 38.454 38.460 0.003 0.000 1.190 189 Y HN -0.155 nan 8.280 nan 0.000 0.535 190 G N 1.498 110.345 108.800 0.079 0.000 2.621 190 G HA2 0.162 4.146 3.960 0.039 0.000 0.271 190 G HA3 0.162 4.146 3.960 0.039 0.000 0.271 190 G C -1.375 173.548 174.900 0.038 0.000 1.236 190 G CA -1.116 44.017 45.100 0.054 0.000 0.958 190 G HN -0.056 nan 8.290 nan 0.000 0.512 191 P HA -0.069 nan 4.420 nan 0.000 0.218 191 P C 0.997 178.304 177.300 0.013 0.000 1.149 191 P CA 1.124 64.237 63.100 0.022 0.000 0.817 191 P CB 0.366 32.076 31.700 0.017 0.000 0.785 192 E N 0.669 120.873 120.200 0.006 0.000 2.047 192 E HA -0.098 4.276 4.350 0.039 0.000 0.191 192 E C 2.356 178.952 176.600 -0.007 0.000 0.987 192 E CA 1.634 58.033 56.400 -0.001 0.000 0.799 192 E CB -1.218 28.479 29.700 -0.005 0.000 0.752 192 E HN 0.189 nan 8.360 nan 0.000 0.449 193 A N 0.979 123.791 122.820 -0.014 0.000 1.902 193 A HA -0.182 4.162 4.320 0.039 0.000 0.217 193 A C 2.056 179.635 177.584 -0.008 0.000 1.181 193 A CA 1.571 53.592 52.037 -0.027 0.000 0.623 193 A CB -0.380 18.582 19.000 -0.063 0.000 0.818 193 A HN 0.079 nan 8.150 nan 0.000 0.443 194 R N -0.427 120.079 120.500 0.011 0.000 2.075 194 R HA -0.030 4.333 4.340 0.039 0.000 0.232 194 R C 2.448 178.756 176.300 0.014 0.000 1.126 194 R CA 1.184 57.297 56.100 0.022 0.000 0.963 194 R CB -0.466 29.856 30.300 0.037 0.000 0.858 194 R HN 0.493 nan 8.270 nan 0.000 0.435 195 A N 1.087 123.913 122.820 0.009 0.000 1.933 195 A HA -0.210 4.133 4.320 0.039 0.000 0.218 195 A C 2.055 179.641 177.584 0.003 0.000 1.175 195 A CA 1.608 53.648 52.037 0.006 0.000 0.628 195 A CB -0.305 18.698 19.000 0.005 0.000 0.814 195 A HN 0.242 nan 8.150 nan 0.000 0.444 196 E N -0.130 120.069 120.200 -0.001 0.000 2.072 196 E HA -0.155 4.218 4.350 0.039 0.000 0.191 196 E C 1.784 178.383 176.600 -0.002 0.000 0.985 196 E CA 1.258 57.655 56.400 -0.004 0.000 0.801 196 E CB -0.449 29.245 29.700 -0.010 0.000 0.750 196 E HN 0.406 nan 8.360 nan 0.000 0.452 197 L N 0.226 121.449 121.223 -0.000 0.000 1.989 197 L HA -0.140 4.223 4.340 0.039 0.000 0.211 197 L C 2.445 179.319 176.870 0.007 0.000 1.071 197 L CA 2.411 57.253 54.840 0.004 0.000 0.749 197 L CB -1.294 40.771 42.059 0.010 0.000 0.890 197 L HN 0.197 nan 8.230 nan 0.000 0.431 198 S N -1.509 114.197 115.700 0.009 0.000 2.370 198 S HA -0.249 4.245 4.470 0.039 0.000 0.226 198 S C 2.295 176.899 174.600 0.005 0.000 1.033 198 S CA 1.705 59.910 58.200 0.008 0.000 1.011 198 S CB -0.641 62.564 63.200 0.008 0.000 0.852 198 S HN 0.711 nan 8.310 nan 0.000 0.457 199 S N 0.787 116.489 115.700 0.004 0.000 2.359 199 S HA -0.130 4.364 4.470 0.039 0.000 0.224 199 S C 2.033 176.635 174.600 0.003 0.000 1.035 199 S CA 1.415 59.617 58.200 0.003 0.000 1.018 199 S CB -0.374 62.826 63.200 0.001 0.000 0.876 199 S HN 0.625 nan 8.310 nan 0.000 0.448 200 R N 0.250 120.752 120.500 0.003 0.000 2.073 200 R HA 0.034 4.397 4.340 0.039 0.000 0.234 200 R C 2.435 178.739 176.300 0.007 0.000 1.134 200 R CA 1.669 57.771 56.100 0.004 0.000 0.952 200 R CB -0.532 29.770 30.300 0.003 0.000 0.850 200 R HN 0.421 nan 8.270 nan 0.000 0.433 201 L N -0.196 121.031 121.223 0.007 0.000 2.141 201 L HA -0.119 4.245 4.340 0.039 0.000 0.209 201 L C 2.273 179.148 176.870 0.008 0.000 1.094 201 L CA 1.136 55.982 54.840 0.009 0.000 0.763 201 L CB -0.552 41.513 42.059 0.010 0.000 0.908 201 L HN 0.219 nan 8.230 nan 0.000 0.437 202 T N -1.065 113.493 114.554 0.006 0.000 2.777 202 T HA -0.164 4.210 4.350 0.039 0.000 0.266 202 T C 1.933 176.637 174.700 0.006 0.000 1.040 202 T CA 1.871 63.974 62.100 0.005 0.000 1.141 202 T CB -0.205 68.665 68.868 0.003 0.000 0.868 202 T HN 0.329 nan 8.240 nan 0.000 0.444 203 T N 2.353 116.912 114.554 0.007 0.000 2.720 203 T HA -0.070 4.303 4.350 0.039 0.000 0.268 203 T C 1.862 176.570 174.700 0.012 0.000 1.037 203 T CA 0.920 63.025 62.100 0.008 0.000 1.144 203 T CB -0.447 68.425 68.868 0.007 0.000 0.864 203 T HN 0.104 nan 8.240 nan 0.000 0.444 204 L N 1.278 122.509 121.223 0.014 0.000 2.056 204 L HA 0.063 4.427 4.340 0.039 0.000 0.207 204 L C 2.535 179.421 176.870 0.026 0.000 1.078 204 L CA 1.708 56.559 54.840 0.019 0.000 0.749 204 L CB -0.581 41.489 42.059 0.018 0.000 0.901 204 L HN 0.084 nan 8.230 nan 0.000 0.433 205 R N -0.609 119.903 120.500 0.020 0.000 2.103 205 R HA -0.209 4.154 4.340 0.039 0.000 0.242 205 R C 2.012 178.324 176.300 0.020 0.000 1.142 205 R CA 1.909 58.021 56.100 0.019 0.000 0.960 205 R CB -0.270 30.034 30.300 0.006 0.000 0.858 205 R HN 0.459 nan 8.270 nan 0.000 0.439 206 N N -0.243 118.466 118.700 0.015 0.000 2.120 206 N HA -0.118 4.646 4.740 0.039 0.000 0.188 206 N C 1.657 177.183 175.510 0.026 0.000 1.024 206 N CA 2.021 55.080 53.050 0.015 0.000 0.852 206 N CB -0.713 37.781 38.487 0.010 0.000 1.003 206 N HN 0.244 nan 8.380 nan 0.000 0.424 207 T N 1.422 115.994 114.554 0.029 0.000 2.788 207 T HA 0.011 4.385 4.350 0.039 0.000 0.268 207 T C 1.800 176.537 174.700 0.061 0.000 1.044 207 T CA 0.692 62.814 62.100 0.036 0.000 1.139 207 T CB -0.093 68.791 68.868 0.028 0.000 0.867 207 T HN 0.170 nan 8.240 nan 0.000 0.454 208 L N 0.626 121.895 121.223 0.076 0.000 2.591 208 L HA 0.333 4.696 4.340 0.039 0.000 0.228 208 L C 1.248 178.217 176.870 0.165 0.000 1.133 208 L CA -0.609 54.317 54.840 0.144 0.000 0.880 208 L CB -0.453 41.691 42.059 0.143 0.000 1.033 208 L HN 0.110 nan 8.230 nan 0.000 0.450 209 A N 1.958 124.822 122.820 0.074 0.000 2.546 209 A HA 0.247 4.591 4.320 0.039 0.000 0.243 209 A C -2.059 175.542 177.584 0.028 0.000 1.063 209 A CA -0.758 51.286 52.037 0.013 0.000 0.757 209 A CB -0.587 18.415 19.000 0.002 0.000 0.991 209 A HN -0.012 nan 8.150 nan 0.000 0.503 210 P HA 0.393 nan 4.420 nan 0.000 0.281 210 P C -0.146 177.157 177.300 0.005 0.000 1.252 210 P CA 0.025 63.087 63.100 -0.063 0.000 0.778 210 P CB 1.156 32.636 31.700 -0.367 0.000 0.895 211 A N 3.357 126.217 122.820 0.067 0.000 2.272 211 A HA 0.411 4.755 4.320 0.039 0.000 0.275 211 A C 0.286 177.890 177.584 0.033 0.000 1.096 211 A CA -0.263 51.800 52.037 0.042 0.000 0.822 211 A CB -0.559 18.472 19.000 0.051 0.000 1.088 211 A HN 0.535 nan 8.150 nan 0.000 0.495 212 T N 2.260 116.827 114.554 0.021 0.000 2.866 212 T HA 0.125 4.499 4.350 0.039 0.000 0.293 212 T C 0.778 175.496 174.700 0.030 0.000 1.005 212 T CA 1.280 63.391 62.100 0.017 0.000 1.162 212 T CB -0.318 68.556 68.868 0.011 0.000 0.968 212 T HN 0.984 nan 8.240 nan 0.000 0.530 213 N N 2.235 120.954 118.700 0.032 0.000 2.725 213 N HA -0.196 4.568 4.740 0.039 0.000 0.251 213 N C -0.649 174.896 175.510 0.059 0.000 1.031 213 N CA 0.404 53.478 53.050 0.040 0.000 0.720 213 N CB -0.979 37.523 38.487 0.026 0.000 0.930 213 N HN 0.700 nan 8.380 nan 0.000 0.543 214 D N 0.112 120.569 120.400 0.096 0.000 2.417 214 D HA 0.057 4.721 4.640 0.039 0.000 0.250 214 D C -1.058 175.304 176.300 0.102 0.000 1.166 214 D CA -1.284 52.796 54.000 0.133 0.000 0.881 214 D CB 0.963 41.931 40.800 0.280 0.000 1.164 214 D HN 0.267 nan 8.370 nan 0.000 0.467 215 P HA -0.087 nan 4.420 nan 0.000 0.225 215 P C 0.857 178.131 177.300 -0.043 0.000 1.148 215 P CA 0.745 63.849 63.100 0.008 0.000 0.779 215 P CB 0.320 32.019 31.700 -0.002 0.000 0.780 216 R N -2.119 118.322 120.500 -0.099 0.000 2.275 216 R HA 0.082 4.446 4.340 0.039 0.000 0.199 216 R C 0.248 176.234 176.300 -0.524 0.000 0.989 216 R CA 0.497 56.399 56.100 -0.330 0.000 1.016 216 R CB -0.150 29.861 30.300 -0.481 0.000 0.918 216 R HN 0.269 nan 8.270 nan 0.000 0.473 217 Y N -0.345 119.957 120.300 0.003 0.000 2.485 217 Y HA 0.263 4.803 4.550 -0.018 0.000 0.345 217 Y C -0.188 175.712 175.900 0.000 0.000 0.998 217 Y CA -1.660 56.441 58.100 0.002 0.000 1.059 217 Y CB 1.130 39.591 38.460 0.002 0.000 1.234 217 Y HN -0.185 nan 8.280 nan 0.000 0.461 218 L N 3.744 125.068 121.223 0.167 0.000 2.455 218 L HA 0.161 4.524 4.340 0.039 0.000 0.272 218 L C -0.541 176.376 176.870 0.078 0.000 1.174 218 L CA 0.193 55.084 54.840 0.086 0.000 0.869 218 L CB 0.162 42.258 42.059 0.061 0.000 1.130 218 L HN 0.525 nan 8.230 nan 0.000 0.474 219 Q N 3.968 123.797 119.800 0.049 0.000 2.306 219 Q HA 0.563 4.926 4.340 0.039 0.000 0.265 219 Q C -0.372 175.638 176.000 0.017 0.000 1.022 219 Q CA -0.739 55.084 55.803 0.034 0.000 0.853 219 Q CB 1.658 30.415 28.738 0.032 0.000 1.327 219 Q HN 0.808 nan 8.270 nan 0.000 0.449 220 A N 1.191 124.016 122.820 0.008 0.000 2.540 220 A HA 0.223 4.566 4.320 0.039 0.000 0.239 220 A C -0.057 177.528 177.584 0.001 0.000 1.061 220 A CA -0.030 52.007 52.037 -0.000 0.000 0.758 220 A CB -0.064 18.931 19.000 -0.007 0.000 0.991 220 A HN 0.774 nan 8.150 nan 0.000 0.502 221 C N 0.682 119.981 119.300 -0.001 0.000 2.401 221 C HA 0.754 5.237 4.460 0.039 0.000 0.356 221 C C 1.769 176.757 174.990 -0.002 0.000 1.192 221 C CA 0.500 59.518 59.018 -0.000 0.000 2.028 221 C CB 0.778 28.519 27.740 0.001 0.000 2.344 221 C HN 1.892 nan 8.230 nan 0.000 0.525 222 G N 0.375 109.175 108.800 -0.001 0.000 2.238 222 G HA2 0.015 3.998 3.960 0.039 0.000 0.270 222 G HA3 0.015 3.998 3.960 0.039 0.000 0.270 222 G C 1.052 175.950 174.900 -0.003 0.000 0.977 222 G CA 1.167 46.266 45.100 -0.001 0.000 0.639 222 G HN 2.543 nan 8.290 nan 0.000 0.544 223 G N -1.409 107.388 108.800 -0.005 0.000 2.132 223 G HA2 -0.183 3.801 3.960 0.039 0.000 0.234 223 G HA3 -0.183 3.801 3.960 0.039 0.000 0.234 223 G C -0.083 174.811 174.900 -0.010 0.000 0.989 223 G CA 0.793 45.889 45.100 -0.007 0.000 0.676 223 G HN 0.867 nan 8.290 nan 0.000 0.522 224 E N 0.294 120.487 120.200 -0.012 0.000 2.231 224 E HA 0.316 4.690 4.350 0.039 0.000 0.277 224 E C 0.468 177.053 176.600 -0.025 0.000 0.999 224 E CA -0.725 55.665 56.400 -0.018 0.000 0.827 224 E CB 1.370 31.060 29.700 -0.017 0.000 1.101 224 E HN 0.383 nan 8.360 nan 0.000 0.393 225 K N 2.401 122.781 120.400 -0.033 0.000 2.451 225 K HA -0.042 4.302 4.320 0.039 0.000 0.280 225 K C 0.675 177.246 176.600 -0.048 0.000 1.020 225 K CA 0.006 56.267 56.287 -0.044 0.000 1.008 225 K CB 0.425 32.891 32.500 -0.057 0.000 0.917 225 K HN 0.302 nan 8.250 nan 0.000 0.478 226 L N 4.121 125.317 121.223 -0.045 0.000 2.435 226 L HA 0.214 4.578 4.340 0.039 0.000 0.195 226 L C -0.277 176.560 176.870 -0.054 0.000 1.072 226 L CA 0.686 55.500 54.840 -0.043 0.000 0.833 226 L CB 0.033 42.077 42.059 -0.024 0.000 1.081 226 L HN 0.586 nan 8.230 nan 0.000 0.485 227 N N 0.884 119.554 118.700 -0.050 0.000 2.444 227 N HA 0.138 4.902 4.740 0.039 0.000 0.271 227 N C 0.493 175.939 175.510 -0.107 0.000 1.069 227 N CA -0.047 52.974 53.050 -0.049 0.000 0.965 227 N CB 1.487 39.960 38.487 -0.022 0.000 1.092 227 N HN 0.199 nan 8.380 nan 0.000 0.476 228 R N 1.658 122.069 120.500 -0.147 0.000 2.120 228 R HA 0.014 4.378 4.340 0.039 0.000 0.234 228 R C -0.394 175.498 176.300 -0.680 0.000 1.123 228 R CA 1.266 57.127 56.100 -0.398 0.000 0.975 228 R CB 0.173 30.230 30.300 -0.405 0.000 0.866 228 R HN 0.424 nan 8.270 nan 0.000 0.446 229 F N 0.055 119.961 119.950 -0.073 0.000 2.518 229 F HA 0.312 4.848 4.527 0.014 0.000 0.323 229 F C 0.967 176.724 175.800 -0.073 0.000 1.129 229 F CA -1.146 56.809 58.000 -0.075 0.000 0.920 229 F CB 1.704 40.654 39.000 -0.084 0.000 1.160 229 F HN -0.103 nan 8.300 nan 0.000 0.440 230 R N 0.214 120.759 120.500 0.074 0.000 2.127 230 R HA -0.140 4.224 4.340 0.039 0.000 0.238 230 R C 0.566 176.861 176.300 -0.008 0.000 1.134 230 R CA 2.049 58.156 56.100 0.013 0.000 0.975 230 R CB -0.437 29.862 30.300 -0.002 0.000 0.865 230 R HN 0.612 nan 8.270 nan 0.000 0.447 231 D N 0.781 121.186 120.400 0.008 0.000 2.339 231 D HA 0.027 4.691 4.640 0.039 0.000 0.217 231 D C 0.470 176.720 176.300 -0.084 0.000 1.050 231 D CA 0.073 54.043 54.000 -0.050 0.000 0.856 231 D CB 0.104 40.880 40.800 -0.040 0.000 0.922 231 D HN 0.361 nan 8.370 nan 0.000 0.518 232 I N 1.415 121.964 120.570 -0.035 0.000 2.460 232 I HA 0.183 4.377 4.170 0.039 0.000 0.277 232 I C -0.028 176.057 176.117 -0.054 0.000 1.057 232 I CA -0.474 60.795 61.300 -0.050 0.000 1.179 232 I CB 0.868 38.865 38.000 -0.005 0.000 1.329 232 I HN -0.266 nan 8.210 nan 0.000 0.478 233 Q N 3.329 123.033 119.800 -0.160 0.000 2.252 233 Q HA 0.513 4.877 4.340 0.039 0.000 0.256 233 Q C -0.836 175.190 176.000 0.044 0.000 1.020 233 Q CA -0.743 54.978 55.803 -0.137 0.000 0.913 233 Q CB 2.957 31.477 28.738 -0.362 0.000 1.286 233 Q HN 0.622 nan 8.270 nan 0.000 0.480 234 C N 1.422 120.829 119.300 0.179 0.000 2.271 234 C HA 0.456 4.940 4.460 0.039 0.000 0.323 234 C C -0.136 175.031 174.990 0.296 0.000 1.245 234 C CA -0.528 58.606 59.018 0.194 0.000 1.548 234 C CB -0.136 27.654 27.740 0.084 0.000 2.214 234 C HN 0.759 nan 8.230 nan 0.000 0.477 235 R N 4.084 124.722 120.500 0.230 0.000 2.486 235 R HA 0.005 4.369 4.340 0.039 0.000 0.303 235 R C 1.670 177.955 176.300 -0.027 0.000 0.958 235 R CA 0.703 56.787 56.100 -0.028 0.000 1.077 235 R CB 0.077 30.348 30.300 -0.049 0.000 0.921 235 R HN 0.895 nan 8.270 nan 0.000 0.406 236 R N 2.918 123.369 120.500 -0.082 0.000 2.073 236 R HA -0.225 4.139 4.340 0.039 0.000 0.234 236 R C 1.616 177.906 176.300 -0.016 0.000 1.134 236 R CA 2.199 58.281 56.100 -0.030 0.000 0.952 236 R CB -0.037 30.238 30.300 -0.041 0.000 0.850 236 R HN 0.891 nan 8.270 nan 0.000 0.433 237 Q N -0.524 119.253 119.800 -0.038 0.000 2.291 237 Q HA -0.083 4.281 4.340 0.039 0.000 0.205 237 Q C 0.806 176.829 176.000 0.037 0.000 0.970 237 Q CA 1.702 57.499 55.803 -0.010 0.000 0.876 237 Q CB 0.093 28.813 28.738 -0.030 0.000 0.935 237 Q HN 0.349 nan 8.270 nan 0.000 0.455 238 T N -2.861 111.725 114.554 0.054 0.000 3.129 238 T HA 0.611 4.985 4.350 0.039 0.000 0.267 238 T C 0.514 175.298 174.700 0.141 0.000 1.018 238 T CA -0.099 62.087 62.100 0.143 0.000 0.903 238 T CB 0.578 69.514 68.868 0.114 0.000 1.067 238 T HN 0.391 nan 8.240 nan 0.000 0.549 239 A N 1.056 123.914 122.820 0.063 0.000 2.498 239 A HA 0.525 4.869 4.320 0.039 0.000 0.239 239 A C 1.457 179.013 177.584 -0.047 0.000 1.068 239 A CA -0.386 51.646 52.037 -0.010 0.000 0.766 239 A CB 0.274 19.275 19.000 0.002 0.000 1.003 239 A HN 0.241 nan 8.150 nan 0.000 0.497 240 V N 2.807 122.582 119.914 -0.231 0.000 2.379 240 V HA 0.037 4.181 4.120 0.039 0.000 0.243 240 V C 1.183 177.218 176.094 -0.099 0.000 1.035 240 V CA 1.510 63.604 62.300 -0.342 0.000 1.035 240 V CB -0.661 30.840 31.823 -0.537 0.000 0.673 240 V HN 0.822 nan 8.190 nan 0.000 0.457 241 R N -1.628 118.822 120.500 -0.085 0.000 2.651 241 R HA 0.609 4.973 4.340 0.039 0.000 0.278 241 R C 0.648 176.931 176.300 -0.027 0.000 1.010 241 R CA 0.102 56.178 56.100 -0.041 0.000 0.896 241 R CB 1.721 31.991 30.300 -0.050 0.000 1.211 241 R HN 0.122 nan 8.270 nan 0.000 0.456 242 A N 1.176 123.990 122.820 -0.011 0.000 2.125 242 A HA -0.167 4.176 4.320 0.039 0.000 0.219 242 A C 0.835 178.413 177.584 -0.010 0.000 1.156 242 A CA 1.870 53.904 52.037 -0.005 0.000 0.671 242 A CB -0.275 18.725 19.000 0.001 0.000 0.794 242 A HN 0.784 nan 8.150 nan 0.000 0.459 243 D N -1.535 118.854 120.400 -0.019 0.000 2.501 243 D HA 0.311 4.975 4.640 0.039 0.000 0.224 243 D C -0.065 176.212 176.300 -0.038 0.000 1.202 243 D CA -0.147 53.839 54.000 -0.023 0.000 0.829 243 D CB -0.393 40.396 40.800 -0.019 0.000 1.023 243 D HN 0.349 nan 8.370 nan 0.000 0.499 244 L N 0.082 121.279 121.223 -0.043 0.000 2.354 244 L HA 0.387 4.750 4.340 0.039 0.000 0.269 244 L C 0.026 176.867 176.870 -0.048 0.000 1.005 244 L CA -1.048 53.758 54.840 -0.057 0.000 0.819 244 L CB 2.048 44.067 42.059 -0.066 0.000 1.311 244 L HN -0.120 nan 8.230 nan 0.000 0.423 245 N N 2.371 121.040 118.700 -0.051 0.000 2.602 245 N HA 0.556 5.320 4.740 0.039 0.000 0.238 245 N C -1.324 174.161 175.510 -0.043 0.000 1.084 245 N CA 0.098 53.129 53.050 -0.032 0.000 0.952 245 N CB 0.892 39.366 38.487 -0.022 0.000 1.244 245 N HN 0.752 nan 8.380 nan 0.000 0.512 246 A N 3.224 126.013 122.820 -0.053 0.000 2.565 246 A HA 0.530 4.874 4.320 0.039 0.000 0.298 246 A C -1.444 176.065 177.584 -0.125 0.000 1.062 246 A CA -0.882 51.102 52.037 -0.089 0.000 0.723 246 A CB 0.876 19.800 19.000 -0.126 0.000 1.282 246 A HN 0.637 nan 8.150 nan 0.000 0.400 247 N N 0.096 118.720 118.700 -0.127 0.000 2.235 247 N HA 0.555 5.319 4.740 0.039 0.000 0.293 247 N C -1.453 173.970 175.510 -0.145 0.000 1.083 247 N CA -0.465 52.513 53.050 -0.121 0.000 0.801 247 N CB 1.233 39.715 38.487 -0.009 0.000 1.559 247 N HN 0.603 nan 8.380 nan 0.000 0.472 248 Y N 1.222 121.521 120.300 -0.001 0.000 2.511 248 Y HA 0.276 4.866 4.550 0.066 0.000 0.332 248 Y C 0.341 176.241 175.900 -0.000 0.000 1.177 248 Y CA 0.122 58.220 58.100 -0.005 0.000 1.422 248 Y CB 0.413 38.867 38.460 -0.010 0.000 1.271 248 Y HN 0.208 nan 8.280 nan 0.000 0.550 249 I N 3.385 124.050 120.570 0.158 0.000 2.533 249 I HA 0.252 4.446 4.170 0.039 0.000 0.290 249 I C -0.874 175.288 176.117 0.076 0.000 1.056 249 I CA -0.842 60.514 61.300 0.092 0.000 1.057 249 I CB 2.225 40.260 38.000 0.059 0.000 1.240 249 I HN 0.527 nan 8.210 nan 0.000 0.423 250 Q N 5.643 125.474 119.800 0.053 0.000 2.325 250 Q HA 0.582 4.946 4.340 0.039 0.000 0.270 250 Q C -1.958 174.058 176.000 0.027 0.000 1.020 250 Q CA -0.587 55.237 55.803 0.034 0.000 0.785 250 Q CB 2.386 31.136 28.738 0.019 0.000 1.259 250 Q HN 0.522 nan 8.270 nan 0.000 0.452 251 V N 5.030 124.959 119.914 0.025 0.000 2.326 251 V HA 0.546 4.689 4.120 0.039 0.000 0.281 251 V C 0.916 177.020 176.094 0.018 0.000 1.015 251 V CA 0.438 62.751 62.300 0.022 0.000 0.823 251 V CB 0.370 32.208 31.823 0.025 0.000 1.009 251 V HN 1.119 nan 8.190 nan 0.000 0.436 252 G N 5.356 114.165 108.800 0.015 0.000 2.620 252 G HA2 -0.334 3.650 3.960 0.039 0.000 0.315 252 G HA3 -0.334 3.650 3.960 0.039 0.000 0.315 252 G C 0.789 175.695 174.900 0.009 0.000 1.179 252 G CA 0.828 45.935 45.100 0.012 0.000 0.971 252 G HN 0.584 nan 8.290 nan 0.000 0.544 253 N N 1.221 119.927 118.700 0.010 0.000 2.254 253 N HA 0.106 4.869 4.740 0.039 0.000 0.190 253 N C 0.201 175.718 175.510 0.011 0.000 1.107 253 N CA 0.830 53.885 53.050 0.008 0.000 0.869 253 N CB 0.483 38.974 38.487 0.007 0.000 0.983 253 N HN 0.496 nan 8.380 nan 0.000 0.487 254 T N 2.020 116.583 114.554 0.016 0.000 2.729 254 T HA 0.290 4.664 4.350 0.039 0.000 0.296 254 T C 0.386 175.101 174.700 0.025 0.000 0.928 254 T CA -0.155 61.957 62.100 0.020 0.000 1.045 254 T CB 0.936 69.817 68.868 0.022 0.000 0.902 254 T HN -0.025 nan 8.240 nan 0.000 0.500 255 R N 2.499 123.015 120.500 0.027 0.000 2.338 255 R HA 0.619 4.982 4.340 0.039 0.000 0.317 255 R C 0.502 176.832 176.300 0.050 0.000 0.968 255 R CA -0.590 55.534 56.100 0.039 0.000 0.849 255 R CB 1.251 31.567 30.300 0.027 0.000 1.128 255 R HN 0.796 nan 8.270 nan 0.000 0.448 256 T N -0.803 113.791 114.554 0.066 0.000 2.778 256 T HA 0.616 4.989 4.350 0.039 0.000 0.293 256 T C -0.299 174.448 174.700 0.078 0.000 1.144 256 T CA -0.807 61.329 62.100 0.061 0.000 1.010 256 T CB 1.178 70.070 68.868 0.041 0.000 1.325 256 T HN 0.306 nan 8.240 nan 0.000 0.515 257 I N 0.898 121.489 120.570 0.035 0.000 2.436 257 I HA 0.638 4.832 4.170 0.039 0.000 0.289 257 I C -0.166 175.945 176.117 -0.010 0.000 1.010 257 I CA -1.160 60.129 61.300 -0.019 0.000 1.098 257 I CB 1.826 39.774 38.000 -0.086 0.000 1.266 257 I HN 0.989 nan 8.210 nan 0.000 0.434 258 A N 5.818 128.631 122.820 -0.011 0.000 2.318 258 A HA 0.823 5.167 4.320 0.039 0.000 0.324 258 A C -0.484 177.102 177.584 0.003 0.000 1.170 258 A CA -0.442 51.602 52.037 0.012 0.000 0.810 258 A CB 0.966 19.977 19.000 0.020 0.000 1.198 258 A HN 0.938 nan 8.150 nan 0.000 0.484 259 C N 1.417 120.739 119.300 0.037 0.000 3.236 259 C HA 0.828 5.312 4.460 0.039 0.000 0.312 259 C C -0.392 174.608 174.990 0.017 0.000 1.374 259 C CA -0.805 58.218 59.018 0.009 0.000 1.455 259 C CB 0.931 28.663 27.740 -0.013 0.000 1.834 259 C HN 1.125 nan 8.230 nan 0.000 0.460 260 Q N 0.625 120.405 119.800 -0.033 0.000 2.382 260 Q HA 0.322 4.685 4.340 0.039 0.000 0.229 260 Q C -0.854 175.002 176.000 -0.241 0.000 1.006 260 Q CA -0.325 55.462 55.803 -0.026 0.000 0.916 260 Q CB 0.671 29.416 28.738 0.012 0.000 1.235 260 Q HN 0.808 nan 8.270 nan 0.000 0.512 261 Y N 2.581 122.705 120.300 -0.294 0.000 2.650 261 Y HA 0.072 4.642 4.550 0.033 0.000 0.331 261 Y C -1.887 173.727 175.900 -0.478 0.000 1.165 261 Y CA -1.544 56.247 58.100 -0.515 0.000 1.473 261 Y CB 0.659 39.060 38.460 -0.099 0.000 1.224 261 Y HN 0.539 nan 8.280 nan 0.000 0.533 262 P HA -0.023 nan 4.420 nan 0.000 0.268 262 P C -0.611 176.563 177.300 -0.209 0.000 1.205 262 P CA 0.253 63.042 63.100 -0.517 0.000 0.771 262 P CB 0.887 31.962 31.700 -1.041 0.000 0.858 263 L N 1.973 123.093 121.223 -0.173 0.000 2.464 263 L HA 0.021 4.385 4.340 0.039 0.000 0.264 263 L C 2.407 179.214 176.870 -0.104 0.000 1.199 263 L CA -0.156 54.617 54.840 -0.112 0.000 0.818 263 L CB -0.045 41.951 42.059 -0.106 0.000 1.102 263 L HN 0.377 nan 8.230 nan 0.000 0.473 264 Q N 1.623 121.393 119.800 -0.049 0.000 2.096 264 Q HA -0.251 4.112 4.340 0.039 0.000 0.208 264 Q C 2.025 178.019 176.000 -0.011 0.000 0.993 264 Q CA 2.529 58.326 55.803 -0.010 0.000 0.862 264 Q CB -0.316 28.435 28.738 0.021 0.000 0.915 264 Q HN 0.806 nan 8.270 nan 0.000 0.416 265 S N -1.025 114.661 115.700 -0.022 0.000 2.469 265 S HA -0.156 4.338 4.470 0.039 0.000 0.238 265 S C 1.514 176.097 174.600 -0.028 0.000 0.998 265 S CA 1.173 59.366 58.200 -0.012 0.000 0.957 265 S CB -0.203 62.986 63.200 -0.019 0.000 0.764 265 S HN 0.601 nan 8.310 nan 0.000 0.514 266 Q N 0.067 119.819 119.800 -0.079 0.000 2.319 266 Q HA 0.384 4.748 4.340 0.039 0.000 0.202 266 Q C 1.620 177.532 176.000 -0.147 0.000 0.896 266 Q CA -0.125 55.614 55.803 -0.106 0.000 0.942 266 Q CB -0.073 28.576 28.738 -0.148 0.000 1.083 266 Q HN 0.517 nan 8.270 nan 0.000 0.510 267 L N 0.642 121.769 121.223 -0.160 0.000 2.017 267 L HA -0.221 4.143 4.340 0.039 0.000 0.208 267 L C 2.436 179.263 176.870 -0.072 0.000 1.073 267 L CA 1.493 56.161 54.840 -0.287 0.000 0.745 267 L CB -0.320 41.547 42.059 -0.321 0.000 0.894 267 L HN 0.340 nan 8.230 nan 0.000 0.432 268 E N -0.341 119.919 120.200 0.101 0.000 2.058 268 E HA -0.270 4.104 4.350 0.039 0.000 0.194 268 E C 2.341 179.010 176.600 0.115 0.000 0.997 268 E CA 1.570 58.088 56.400 0.196 0.000 0.801 268 E CB 0.009 29.814 29.700 0.176 0.000 0.746 268 E HN 0.302 nan 8.360 nan 0.000 0.450 269 S N -0.793 114.928 115.700 0.035 0.000 2.382 269 S HA -0.230 4.263 4.470 0.039 0.000 0.228 269 S C 1.899 176.477 174.600 -0.037 0.000 1.027 269 S CA 1.648 59.849 58.200 0.003 0.000 0.991 269 S CB -0.409 62.780 63.200 -0.018 0.000 0.823 269 S HN 0.501 nan 8.310 nan 0.000 0.469 270 H N -0.151 118.784 119.070 -0.225 0.000 2.321 270 H HA -0.018 4.554 4.556 0.026 0.000 0.300 270 H C 1.684 176.821 175.328 -0.318 0.000 1.087 270 H CA 2.360 58.186 56.048 -0.371 0.000 1.319 270 H CB -0.563 28.810 29.762 -0.648 0.000 1.379 270 H HN 0.527 nan 8.280 nan 0.000 0.501 271 F N -0.169 119.715 119.950 -0.110 0.000 2.134 271 F HA -0.156 4.401 4.527 0.051 0.000 0.299 271 F C 2.772 178.529 175.800 -0.071 0.000 1.097 271 F CA 1.140 59.089 58.000 -0.085 0.000 1.264 271 F CB -0.132 38.853 39.000 -0.025 0.000 1.001 271 F HN 0.103 nan 8.300 nan 0.000 0.479 272 R N 0.905 121.477 120.500 0.120 0.000 2.081 272 R HA -0.199 4.165 4.340 0.039 0.000 0.235 272 R C 2.166 178.464 176.300 -0.003 0.000 1.131 272 R CA 1.653 57.789 56.100 0.060 0.000 0.960 272 R CB -0.693 29.636 30.300 0.048 0.000 0.856 272 R HN 0.379 nan 8.270 nan 0.000 0.436 273 M N -0.299 119.255 119.600 -0.076 0.000 2.080 273 M HA -0.181 4.323 4.480 0.039 0.000 0.260 273 M C 1.672 177.903 176.300 -0.116 0.000 1.068 273 M CA 1.825 57.053 55.300 -0.121 0.000 1.109 273 M CB -0.150 32.324 32.600 -0.210 0.000 1.342 273 M HN 0.267 nan 8.290 nan 0.000 0.405 274 L N 0.238 121.363 121.223 -0.162 0.000 2.042 274 L HA -0.180 4.183 4.340 0.039 0.000 0.210 274 L C 2.829 179.705 176.870 0.009 0.000 1.076 274 L CA 1.327 56.113 54.840 -0.089 0.000 0.749 274 L CB -1.103 40.920 42.059 -0.060 0.000 0.893 274 L HN 0.472 nan 8.230 nan 0.000 0.432 275 A N -0.071 122.776 122.820 0.045 0.000 1.855 275 A HA -0.195 4.149 4.320 0.039 0.000 0.215 275 A C 2.156 179.756 177.584 0.026 0.000 1.191 275 A CA 1.468 53.542 52.037 0.061 0.000 0.613 275 A CB -0.454 18.593 19.000 0.080 0.000 0.829 275 A HN 0.418 nan 8.150 nan 0.000 0.442 276 E N -0.454 119.752 120.200 0.011 0.000 2.110 276 E HA -0.218 4.155 4.350 0.039 0.000 0.193 276 E C 1.660 178.249 176.600 -0.019 0.000 0.988 276 E CA 1.199 57.599 56.400 -0.001 0.000 0.804 276 E CB -0.235 29.469 29.700 0.006 0.000 0.745 276 E HN 0.654 nan 8.360 nan 0.000 0.458 277 N N 0.906 119.596 118.700 -0.017 0.000 2.550 277 N HA -0.119 4.645 4.740 0.039 0.000 0.186 277 N C -0.363 175.105 175.510 -0.071 0.000 1.110 277 N CA 0.245 53.282 53.050 -0.021 0.000 0.912 277 N CB 0.039 38.522 38.487 -0.007 0.000 0.968 277 N HN -0.134 nan 8.380 nan 0.000 0.448 278 R N -0.377 120.072 120.500 -0.086 0.000 3.251 278 R HA -0.143 4.221 4.340 0.039 0.000 0.249 278 R C -0.844 175.442 176.300 -0.024 0.000 0.949 278 R CA 0.856 56.861 56.100 -0.160 0.000 0.645 278 R CB -3.001 26.912 30.300 -0.645 0.000 1.065 278 R HN 0.144 nan 8.270 nan 0.000 0.452 279 T N 1.842 116.426 114.554 0.050 0.000 2.792 279 T HA 0.076 4.450 4.350 0.039 0.000 0.286 279 T C -0.889 173.886 174.700 0.124 0.000 0.970 279 T CA -0.607 61.529 62.100 0.060 0.000 1.187 279 T CB 0.831 69.723 68.868 0.040 0.000 0.915 279 T HN 0.194 nan 8.240 nan 0.000 0.529 280 P HA 0.173 nan 4.420 nan 0.000 0.231 280 P C 0.162 177.517 177.300 0.091 0.000 1.168 280 P CA 0.420 63.606 63.100 0.143 0.000 0.779 280 P CB 0.531 32.306 31.700 0.126 0.000 0.844 281 V N 0.012 119.964 119.914 0.063 0.000 2.950 281 V HA 0.406 4.549 4.120 0.039 0.000 0.295 281 V C -2.094 174.010 176.094 0.016 0.000 1.297 281 V CA -1.078 61.247 62.300 0.041 0.000 0.962 281 V CB 2.315 34.156 31.823 0.031 0.000 1.081 281 V HN -0.157 nan 8.190 nan 0.000 0.432 282 L N 6.752 127.973 121.223 -0.004 0.000 2.298 282 L HA 0.965 5.329 4.340 0.039 0.000 0.284 282 L C 0.063 176.861 176.870 -0.120 0.000 1.013 282 L CA 0.162 54.971 54.840 -0.053 0.000 0.824 282 L CB 1.192 43.225 42.059 -0.042 0.000 1.221 282 L HN 0.937 nan 8.230 nan 0.000 0.418 283 A N 5.493 128.231 122.820 -0.137 0.000 2.249 283 A HA 0.719 5.062 4.320 0.039 0.000 0.314 283 A C -0.957 176.446 177.584 -0.302 0.000 1.290 283 A CA -0.509 51.439 52.037 -0.148 0.000 0.893 283 A CB 0.835 19.798 19.000 -0.063 0.000 1.165 283 A HN 0.528 nan 8.150 nan 0.000 0.530 284 V N 4.570 124.272 119.914 -0.353 0.000 2.384 284 V HA 0.264 4.407 4.120 0.039 0.000 0.287 284 V C 0.552 176.611 176.094 -0.058 0.000 1.020 284 V CA -0.134 61.874 62.300 -0.487 0.000 0.850 284 V CB 1.240 32.547 31.823 -0.859 0.000 0.987 284 V HN 0.890 nan 8.190 nan 0.000 0.436 285 L N 3.480 124.663 121.223 -0.067 0.000 2.766 285 L HA 0.467 4.830 4.340 0.039 0.000 0.242 285 L C 1.163 177.998 176.870 -0.058 0.000 1.136 285 L CA 0.039 54.859 54.840 -0.034 0.000 0.933 285 L CB 0.398 42.343 42.059 -0.190 0.000 1.241 285 L HN 0.695 nan 8.230 nan 0.000 0.522 286 A N 0.929 123.843 122.820 0.157 0.000 2.363 286 A HA 0.447 4.790 4.320 0.039 0.000 0.270 286 A C 0.759 178.575 177.584 0.388 0.000 1.121 286 A CA -0.189 51.996 52.037 0.247 0.000 0.800 286 A CB 0.379 19.626 19.000 0.412 0.000 1.052 286 A HN 0.328 nan 8.150 nan 0.000 0.493 287 S N 2.249 118.128 115.700 0.297 0.000 2.600 287 S HA 0.208 4.702 4.470 0.039 0.000 0.265 287 S C 1.160 175.968 174.600 0.347 0.000 1.325 287 S CA 0.128 58.510 58.200 0.303 0.000 1.002 287 S CB 0.933 64.273 63.200 0.232 0.000 0.921 287 S HN 0.671 nan 8.310 nan 0.000 0.554 288 S N 1.503 117.384 115.700 0.301 0.000 2.383 288 S HA -0.112 4.382 4.470 0.039 0.000 0.229 288 S C 2.166 176.862 174.600 0.160 0.000 1.030 288 S CA 1.569 59.928 58.200 0.265 0.000 1.002 288 S CB -0.753 62.574 63.200 0.211 0.000 0.829 288 S HN 0.750 nan 8.310 nan 0.000 0.467 289 S N 1.363 117.144 115.700 0.135 0.000 2.368 289 S HA -0.135 4.358 4.470 0.039 0.000 0.225 289 S C 1.866 176.520 174.600 0.090 0.000 1.030 289 S CA 1.068 59.321 58.200 0.089 0.000 0.999 289 S CB -0.300 62.951 63.200 0.085 0.000 0.844 289 S HN 0.554 nan 8.310 nan 0.000 0.459 290 E N 0.696 120.997 120.200 0.169 0.000 2.051 290 E HA -0.101 4.272 4.350 0.039 0.000 0.192 290 E C 2.010 178.717 176.600 0.178 0.000 0.991 290 E CA 1.144 57.697 56.400 0.256 0.000 0.799 290 E CB -0.292 29.574 29.700 0.276 0.000 0.748 290 E HN 0.464 nan 8.360 nan 0.000 0.449 291 I N 0.990 121.635 120.570 0.125 0.000 2.361 291 I HA -0.253 3.941 4.170 0.039 0.000 0.251 291 I C 2.370 178.486 176.117 -0.001 0.000 1.133 291 I CA 0.914 62.234 61.300 0.034 0.000 1.413 291 I CB -0.192 37.860 38.000 0.086 0.000 1.073 291 I HN 0.080 nan 8.210 nan 0.000 0.424 292 A N 0.041 122.865 122.820 0.006 0.000 2.119 292 A HA -0.082 4.262 4.320 0.039 0.000 0.216 292 A C 1.270 178.803 177.584 -0.085 0.000 1.152 292 A CA 0.464 52.485 52.037 -0.028 0.000 0.708 292 A CB -0.479 18.515 19.000 -0.010 0.000 0.805 292 A HN 0.377 nan 8.150 nan 0.000 0.460 293 N N 1.146 119.755 118.700 -0.152 0.000 2.406 293 N HA 0.047 4.810 4.740 0.039 0.000 0.269 293 N C 0.651 176.011 175.510 -0.250 0.000 1.210 293 N CA 0.176 53.031 53.050 -0.324 0.000 0.966 293 N CB 0.317 38.343 38.487 -0.769 0.000 1.293 293 N HN 0.468 nan 8.380 nan 0.000 0.491 294 Q N 2.224 121.929 119.800 -0.158 0.000 2.364 294 Q HA -0.038 4.325 4.340 0.039 0.000 0.207 294 Q C 1.135 177.093 176.000 -0.070 0.000 0.970 294 Q CA 0.765 56.516 55.803 -0.086 0.000 0.888 294 Q CB 0.249 28.952 28.738 -0.059 0.000 0.951 294 Q HN 0.570 nan 8.270 nan 0.000 0.469 295 R N -0.338 120.087 120.500 -0.126 0.000 2.152 295 R HA -0.078 4.286 4.340 0.039 0.000 0.232 295 R C 1.650 178.023 176.300 0.122 0.000 1.117 295 R CA 1.020 57.089 56.100 -0.050 0.000 0.981 295 R CB -0.069 30.166 30.300 -0.108 0.000 0.870 295 R HN 0.300 nan 8.270 nan 0.000 0.451 296 F N 0.058 119.968 119.950 -0.066 0.000 2.710 296 F HA 0.114 4.670 4.527 0.048 0.000 0.298 296 F C 1.417 177.132 175.800 -0.141 0.000 1.137 296 F CA -0.054 57.890 58.000 -0.094 0.000 1.444 296 F CB 0.274 39.221 39.000 -0.087 0.000 1.111 296 F HN 0.211 nan 8.300 nan 0.000 0.580 297 G N 2.138 110.972 108.800 0.056 0.000 2.338 297 G HA2 -0.331 3.653 3.960 0.039 0.000 0.296 297 G HA3 -0.331 3.653 3.960 0.039 0.000 0.296 297 G C -0.170 174.682 174.900 -0.079 0.000 1.040 297 G CA -0.124 44.962 45.100 -0.022 0.000 1.004 297 G HN 0.326 nan 8.290 nan 0.000 0.509 298 M N 1.643 121.163 119.600 -0.133 0.000 2.103 298 M HA 0.285 4.789 4.480 0.039 0.000 0.350 298 M C -2.040 174.202 176.300 -0.097 0.000 1.100 298 M CA -1.842 53.233 55.300 -0.374 0.000 1.042 298 M CB 1.629 33.741 32.600 -0.814 0.000 1.368 298 M HN 0.013 nan 8.290 nan 0.000 0.404 299 P HA 0.009 nan 4.420 nan 0.000 0.271 299 P C -0.655 176.832 177.300 0.312 0.000 1.216 299 P CA -0.048 63.177 63.100 0.209 0.000 0.776 299 P CB 0.670 32.496 31.700 0.210 0.000 0.881 300 D N 1.989 122.463 120.400 0.122 0.000 2.688 300 D HA -0.011 4.653 4.640 0.039 0.000 0.228 300 D C 0.900 177.127 176.300 -0.121 0.000 1.116 300 D CA -0.341 53.604 54.000 -0.090 0.000 1.023 300 D CB -0.880 39.840 40.800 -0.133 0.000 1.100 300 D HN 0.340 nan 8.370 nan 0.000 0.487 301 Y N 0.345 120.610 120.300 -0.059 0.000 2.523 301 Y HA 0.084 4.658 4.550 0.040 0.000 0.279 301 Y C 0.952 176.956 175.900 0.174 0.000 1.139 301 Y CA 0.054 58.215 58.100 0.102 0.000 1.296 301 Y CB -0.607 37.879 38.460 0.042 0.000 1.045 301 Y HN 0.129 nan 8.280 nan 0.000 0.538 302 F N -1.078 118.562 119.950 -0.517 0.000 2.724 302 F HA 0.499 5.050 4.527 0.040 0.000 0.306 302 F C 1.594 177.105 175.800 -0.483 0.000 1.100 302 F CA -0.632 57.081 58.000 -0.479 0.000 1.255 302 F CB -0.199 38.342 39.000 -0.766 0.000 1.072 302 F HN -0.257 nan 8.300 nan 0.000 0.589 303 R N 0.379 120.312 120.500 -0.944 0.000 2.312 303 R HA 0.281 4.644 4.340 0.039 0.000 0.205 303 R C -0.076 176.069 176.300 -0.259 0.000 0.904 303 R CA 0.225 55.908 56.100 -0.695 0.000 1.052 303 R CB 0.198 30.074 30.300 -0.706 0.000 1.014 303 R HN 0.390 nan 8.270 nan 0.000 0.503 304 Q N -0.294 119.401 119.800 -0.174 0.000 2.394 304 Q HA 0.349 4.713 4.340 0.039 0.000 0.273 304 Q C -0.942 175.084 176.000 0.044 0.000 1.089 304 Q CA -0.527 55.255 55.803 -0.036 0.000 0.812 304 Q CB 2.709 31.440 28.738 -0.012 0.000 1.353 304 Q HN -0.051 nan 8.270 nan 0.000 0.438 305 S N -0.151 115.576 115.700 0.044 0.000 2.617 305 S HA 0.858 5.351 4.470 0.039 0.000 0.269 305 S C -0.154 174.466 174.600 0.035 0.000 1.292 305 S CA -0.287 57.943 58.200 0.051 0.000 1.010 305 S CB 1.257 64.469 63.200 0.020 0.000 0.944 305 S HN 0.746 nan 8.310 nan 0.000 0.536 306 G N 0.093 108.882 108.800 -0.018 0.000 2.466 306 G HA2 0.508 4.492 3.960 0.039 0.000 0.291 306 G HA3 0.508 4.492 3.960 0.039 0.000 0.291 306 G C -1.636 172.978 174.900 -0.476 0.000 1.460 306 G CA -0.619 44.322 45.100 -0.264 0.000 0.791 306 G HN 0.586 nan 8.290 nan 0.000 0.505 307 T N 0.512 114.652 114.554 -0.690 0.000 2.824 307 T HA 0.605 4.979 4.350 0.039 0.000 0.282 307 T C -1.552 172.711 174.700 -0.728 0.000 0.993 307 T CA -0.095 61.691 62.100 -0.523 0.000 0.967 307 T CB 1.037 69.764 68.868 -0.235 0.000 0.960 307 T HN 0.371 nan 8.240 nan 0.000 0.441 308 Y N 1.751 122.050 120.300 -0.001 0.000 2.402 308 Y HA 0.504 5.081 4.550 0.046 0.000 0.325 308 Y C 1.183 177.108 175.900 0.043 0.000 1.009 308 Y CA -0.478 57.654 58.100 0.053 0.000 1.278 308 Y CB 1.166 39.713 38.460 0.144 0.000 1.105 308 Y HN 1.001 nan 8.280 nan 0.000 0.476 309 G N 1.394 110.261 108.800 0.111 0.000 2.634 309 G HA2 -0.380 3.604 3.960 0.039 0.000 0.318 309 G HA3 -0.380 3.604 3.960 0.039 0.000 0.318 309 G C 1.257 176.186 174.900 0.047 0.000 1.207 309 G CA 0.912 46.055 45.100 0.073 0.000 0.987 309 G HN 0.506 nan 8.290 nan 0.000 0.547 310 S N 0.531 116.265 115.700 0.057 0.000 2.558 310 S HA 0.362 4.856 4.470 0.039 0.000 0.217 310 S C 1.022 175.644 174.600 0.037 0.000 0.975 310 S CA 0.414 58.636 58.200 0.037 0.000 0.912 310 S CB 0.045 63.267 63.200 0.037 0.000 0.776 310 S HN 0.437 nan 8.310 nan 0.000 0.526 311 I N 2.028 122.636 120.570 0.064 0.000 2.336 311 I HA 0.241 4.435 4.170 0.039 0.000 0.292 311 I C -0.307 175.817 176.117 0.012 0.000 0.991 311 I CA -0.188 61.142 61.300 0.049 0.000 1.227 311 I CB 1.705 39.759 38.000 0.091 0.000 1.366 311 I HN -0.115 nan 8.210 nan 0.000 0.466 312 T N 5.874 120.409 114.554 -0.032 0.000 2.794 312 T HA 0.513 4.887 4.350 0.039 0.000 0.280 312 T C -0.281 174.364 174.700 -0.091 0.000 0.987 312 T CA -0.435 61.626 62.100 -0.066 0.000 0.993 312 T CB 1.728 70.566 68.868 -0.051 0.000 0.939 312 T HN 0.195 nan 8.240 nan 0.000 0.449 313 V N 3.265 123.115 119.914 -0.106 0.000 2.487 313 V HA 0.480 4.623 4.120 0.039 0.000 0.298 313 V C -0.140 175.938 176.094 -0.027 0.000 1.028 313 V CA -0.873 61.348 62.300 -0.131 0.000 0.860 313 V CB 1.826 33.433 31.823 -0.358 0.000 0.991 313 V HN 0.882 nan 8.190 nan 0.000 0.427 314 E N 2.763 122.965 120.200 0.003 0.000 2.158 314 E HA 0.544 4.917 4.350 0.039 0.000 0.271 314 E C -0.865 175.777 176.600 0.070 0.000 0.911 314 E CA -0.274 56.145 56.400 0.032 0.000 0.767 314 E CB 1.681 31.397 29.700 0.027 0.000 1.120 314 E HN 0.663 nan 8.360 nan 0.000 0.405 315 S N 4.127 119.876 115.700 0.082 0.000 2.462 315 S HA 0.456 4.949 4.470 0.039 0.000 0.294 315 S C -0.957 173.730 174.600 0.145 0.000 1.144 315 S CA -0.651 57.622 58.200 0.121 0.000 1.088 315 S CB 0.524 63.772 63.200 0.080 0.000 1.009 315 S HN 0.468 nan 8.310 nan 0.000 0.484 316 K N 3.643 124.160 120.400 0.195 0.000 2.378 316 K HA 0.416 4.759 4.320 0.039 0.000 0.252 316 K C -0.781 175.956 176.600 0.229 0.000 0.931 316 K CA -0.542 55.848 56.287 0.171 0.000 0.794 316 K CB 1.885 34.449 32.500 0.106 0.000 1.181 316 K HN 0.597 nan 8.250 nan 0.000 0.425 317 M N 2.268 121.960 119.600 0.154 0.000 2.217 317 M HA 0.110 4.614 4.480 0.039 0.000 0.354 317 M C 0.749 177.008 176.300 -0.068 0.000 1.225 317 M CA 0.166 55.452 55.300 -0.025 0.000 1.137 317 M CB 0.902 33.482 32.600 -0.034 0.000 1.576 317 M HN 0.865 nan 8.290 nan 0.000 0.461 318 T N -0.842 113.618 114.554 -0.157 0.000 2.482 318 T HA 0.346 4.719 4.350 0.039 0.000 0.211 318 T C 0.087 174.720 174.700 -0.113 0.000 0.922 318 T CA -0.876 61.170 62.100 -0.091 0.000 1.141 318 T CB 0.182 69.022 68.868 -0.047 0.000 2.503 318 T HN 0.659 nan 8.240 nan 0.000 0.487 319 Q N 1.124 120.873 119.800 -0.086 0.000 2.396 319 Q HA 0.350 4.714 4.340 0.039 0.000 0.221 319 Q C -0.705 175.240 176.000 -0.091 0.000 1.025 319 Q CA -0.566 55.194 55.803 -0.071 0.000 0.946 319 Q CB 0.850 29.562 28.738 -0.043 0.000 1.224 319 Q HN 0.801 nan 8.270 nan 0.000 0.539 320 Q N 0.489 120.250 119.800 -0.065 0.000 2.337 320 Q HA 0.542 4.906 4.340 0.039 0.000 0.270 320 Q C -1.880 174.098 176.000 -0.037 0.000 1.043 320 Q CA -0.682 55.087 55.803 -0.057 0.000 0.794 320 Q CB 2.213 30.920 28.738 -0.051 0.000 1.281 320 Q HN 0.549 nan 8.270 nan 0.000 0.446 321 V N 2.784 122.680 119.914 -0.030 0.000 2.444 321 V HA 0.559 4.702 4.120 0.039 0.000 0.294 321 V C 0.420 176.499 176.094 -0.025 0.000 1.022 321 V CA -0.655 61.630 62.300 -0.024 0.000 0.850 321 V CB 1.597 33.409 31.823 -0.019 0.000 0.992 321 V HN 0.880 nan 8.190 nan 0.000 0.426 322 G N 3.296 112.081 108.800 -0.025 0.000 2.442 322 G HA2 0.454 4.438 3.960 0.039 0.000 0.249 322 G HA3 0.454 4.438 3.960 0.039 0.000 0.249 322 G C 0.385 175.266 174.900 -0.032 0.000 1.263 322 G CA -0.277 44.805 45.100 -0.030 0.000 0.846 322 G HN 0.748 nan 8.290 nan 0.000 0.555 323 L N 1.497 122.695 121.223 -0.042 0.000 2.731 323 L HA 0.404 4.768 4.340 0.039 0.000 0.240 323 L C 1.191 178.030 176.870 -0.052 0.000 1.120 323 L CA 0.476 55.288 54.840 -0.047 0.000 0.913 323 L CB -0.251 41.773 42.059 -0.059 0.000 1.213 323 L HN 0.926 nan 8.230 nan 0.000 0.515 324 G N -0.309 108.460 108.800 -0.051 0.000 2.576 324 G HA2 -0.062 3.922 3.960 0.039 0.000 0.686 324 G HA3 -0.062 3.922 3.960 0.039 0.000 0.686 324 G C -0.428 174.435 174.900 -0.062 0.000 1.242 324 G CA -0.606 44.464 45.100 -0.051 0.000 0.819 324 G HN 0.100 nan 8.290 nan 0.000 0.655 325 D N -0.907 119.462 120.400 -0.052 0.000 2.911 325 D HA -0.093 4.571 4.640 0.039 0.000 0.227 325 D C 1.915 178.182 176.300 -0.055 0.000 1.164 325 D CA 3.492 57.459 54.000 -0.054 0.000 0.782 325 D CB -1.271 39.488 40.800 -0.069 0.000 1.094 325 D HN 2.474 nan 8.370 nan 0.000 0.425 326 G N -1.149 107.623 108.800 -0.047 0.000 2.184 326 G HA2 -0.333 3.650 3.960 0.039 0.000 0.264 326 G HA3 -0.333 3.650 3.960 0.039 0.000 0.264 326 G C 0.369 175.238 174.900 -0.052 0.000 0.975 326 G CA 0.306 45.381 45.100 -0.042 0.000 0.642 326 G HN 0.483 nan 8.290 nan 0.000 0.536 327 I N 1.539 122.064 120.570 -0.075 0.000 2.556 327 I HA 0.366 4.560 4.170 0.039 0.000 0.284 327 I C 0.599 176.674 176.117 -0.070 0.000 1.114 327 I CA 0.265 61.507 61.300 -0.096 0.000 1.418 327 I CB 0.653 38.556 38.000 -0.161 0.000 1.394 327 I HN 0.017 nan 8.210 nan 0.000 0.552 328 M N 5.409 124.974 119.600 -0.058 0.000 2.321 328 M HA 0.467 4.970 4.480 0.039 0.000 0.315 328 M C -0.220 176.056 176.300 -0.039 0.000 1.052 328 M CA -0.876 54.399 55.300 -0.042 0.000 0.936 328 M CB 1.651 34.233 32.600 -0.030 0.000 1.639 328 M HN 0.595 nan 8.290 nan 0.000 0.433 329 A N 2.838 125.642 122.820 -0.026 0.000 2.252 329 A HA 0.544 4.888 4.320 0.039 0.000 0.309 329 A C -0.580 177.000 177.584 -0.005 0.000 1.285 329 A CA -0.570 51.463 52.037 -0.007 0.000 0.900 329 A CB 0.009 19.010 19.000 0.002 0.000 1.157 329 A HN 0.712 nan 8.150 nan 0.000 0.536 330 D N 3.107 123.522 120.400 0.026 0.000 2.249 330 D HA 0.425 5.089 4.640 0.039 0.000 0.246 330 D C -0.035 176.244 176.300 -0.034 0.000 1.114 330 D CA 0.456 54.450 54.000 -0.011 0.000 0.854 330 D CB 1.311 42.180 40.800 0.116 0.000 1.132 330 D HN 0.512 nan 8.370 nan 0.000 0.461 331 M N 1.919 121.381 119.600 -0.229 0.000 2.472 331 M HA 0.452 4.956 4.480 0.039 0.000 0.331 331 M C -0.979 175.056 176.300 -0.442 0.000 1.170 331 M CA -0.678 54.522 55.300 -0.168 0.000 1.009 331 M CB 1.442 34.003 32.600 -0.065 0.000 1.672 331 M HN 0.301 nan 8.290 nan 0.000 0.453 332 Y N -1.027 119.328 120.300 0.090 0.000 2.644 332 Y HA 0.632 5.206 4.550 0.040 0.000 0.338 332 Y C 0.054 176.002 175.900 0.079 0.000 1.119 332 Y CA -1.018 57.142 58.100 0.100 0.000 1.060 332 Y CB 2.022 40.576 38.460 0.157 0.000 1.294 332 Y HN 0.630 nan 8.280 nan 0.000 0.472 333 T N -0.221 114.486 114.554 0.256 0.000 2.861 333 T HA 0.743 5.116 4.350 0.039 0.000 0.287 333 T C -1.306 173.507 174.700 0.188 0.000 1.003 333 T CA -0.761 61.445 62.100 0.176 0.000 0.977 333 T CB 0.808 69.742 68.868 0.109 0.000 0.996 333 T HN 0.522 nan 8.240 nan 0.000 0.448 334 L N 3.058 124.386 121.223 0.176 0.000 2.280 334 L HA 0.459 4.823 4.340 0.039 0.000 0.287 334 L C 0.055 177.005 176.870 0.133 0.000 1.023 334 L CA -0.740 54.206 54.840 0.176 0.000 0.819 334 L CB 1.774 43.986 42.059 0.255 0.000 1.212 334 L HN 0.800 nan 8.230 nan 0.000 0.420 335 T N 4.801 119.409 114.554 0.091 0.000 2.743 335 T HA 0.527 4.901 4.350 0.039 0.000 0.292 335 T C 0.027 174.747 174.700 0.034 0.000 0.972 335 T CA -0.180 61.959 62.100 0.065 0.000 0.967 335 T CB 0.720 69.617 68.868 0.048 0.000 0.926 335 T HN 0.269 nan 8.240 nan 0.000 0.459 336 I N 4.365 124.961 120.570 0.044 0.000 2.330 336 I HA 0.416 4.609 4.170 0.039 0.000 0.289 336 I C 0.463 176.591 176.117 0.019 0.000 1.001 336 I CA -0.645 60.660 61.300 0.009 0.000 1.193 336 I CB 0.892 38.933 38.000 0.069 0.000 1.345 336 I HN 0.312 nan 8.210 nan 0.000 0.461 337 R N 5.463 125.961 120.500 -0.004 0.000 2.562 337 R HA 0.668 5.031 4.340 0.039 0.000 0.298 337 R C -0.835 175.470 176.300 0.009 0.000 0.961 337 R CA -0.833 55.272 56.100 0.008 0.000 0.881 337 R CB 2.750 33.051 30.300 0.002 0.000 1.159 337 R HN 0.569 nan 8.270 nan 0.000 0.450 338 E N 1.558 121.770 120.200 0.019 0.000 2.343 338 E HA 0.310 4.683 4.350 0.039 0.000 0.286 338 E C -1.451 175.162 176.600 0.021 0.000 0.915 338 E CA -0.581 55.832 56.400 0.022 0.000 0.784 338 E CB 1.851 31.571 29.700 0.033 0.000 1.251 338 E HN 0.753 nan 8.360 nan 0.000 0.407 339 A N 2.205 125.035 122.820 0.016 0.000 2.540 339 A HA 0.441 4.784 4.320 0.039 0.000 0.239 339 A C 1.279 178.874 177.584 0.018 0.000 1.061 339 A CA 1.220 53.266 52.037 0.015 0.000 0.758 339 A CB -0.368 18.639 19.000 0.012 0.000 0.991 339 A HN 1.332 nan 8.150 nan 0.000 0.502 340 G N 0.802 109.612 108.800 0.017 0.000 2.179 340 G HA2 -0.189 3.795 3.960 0.039 0.000 0.260 340 G HA3 -0.189 3.795 3.960 0.039 0.000 0.260 340 G C 0.100 175.012 174.900 0.020 0.000 0.977 340 G CA 0.607 45.718 45.100 0.017 0.000 0.641 340 G HN 0.944 nan 8.290 nan 0.000 0.533 341 Q N 0.083 119.898 119.800 0.024 0.000 2.377 341 Q HA 0.480 4.844 4.340 0.039 0.000 0.271 341 Q C -0.064 175.955 176.000 0.032 0.000 1.077 341 Q CA -0.736 55.084 55.803 0.028 0.000 0.820 341 Q CB 1.631 30.389 28.738 0.033 0.000 1.347 341 Q HN 0.421 nan 8.270 nan 0.000 0.444 342 K N 1.068 121.490 120.400 0.037 0.000 2.401 342 K HA 0.172 4.516 4.320 0.039 0.000 0.278 342 K C -0.090 176.542 176.600 0.054 0.000 1.018 342 K CA 0.215 56.529 56.287 0.045 0.000 0.981 342 K CB 0.328 32.861 32.500 0.054 0.000 0.933 342 K HN 0.409 nan 8.250 nan 0.000 0.477 343 T N 3.740 118.325 114.554 0.052 0.000 2.901 343 T HA 0.201 4.575 4.350 0.039 0.000 0.301 343 T C 0.158 174.905 174.700 0.079 0.000 1.012 343 T CA -0.066 62.067 62.100 0.055 0.000 1.135 343 T CB 0.282 69.174 68.868 0.041 0.000 0.936 343 T HN 0.247 nan 8.240 nan 0.000 0.539 344 I N 2.923 123.547 120.570 0.090 0.000 2.533 344 I HA 0.333 4.526 4.170 0.039 0.000 0.290 344 I C 0.233 176.418 176.117 0.114 0.000 1.056 344 I CA -0.834 60.544 61.300 0.130 0.000 1.057 344 I CB 2.056 40.142 38.000 0.144 0.000 1.240 344 I HN 0.695 nan 8.210 nan 0.000 0.423 345 S N 5.282 121.047 115.700 0.108 0.000 2.475 345 S HA 0.798 5.292 4.470 0.039 0.000 0.298 345 S C -0.626 174.044 174.600 0.116 0.000 1.119 345 S CA -0.659 57.597 58.200 0.094 0.000 1.085 345 S CB 2.040 65.273 63.200 0.056 0.000 1.028 345 S HN 0.269 nan 8.310 nan 0.000 0.489 346 V N 3.953 123.945 119.914 0.129 0.000 2.409 346 V HA 0.453 4.597 4.120 0.039 0.000 0.291 346 V C -2.516 173.649 176.094 0.118 0.000 1.020 346 V CA -2.133 60.246 62.300 0.132 0.000 0.848 346 V CB 1.290 33.201 31.823 0.147 0.000 0.990 346 V HN 0.741 nan 8.190 nan 0.000 0.430 347 P HA 0.248 nan 4.420 nan 0.000 0.271 347 P C -0.828 176.522 177.300 0.084 0.000 1.216 347 P CA 0.033 63.185 63.100 0.087 0.000 0.771 347 P CB 0.827 32.564 31.700 0.062 0.000 0.864 348 V N 4.131 124.112 119.914 0.113 0.000 2.604 348 V HA 0.366 4.510 4.120 0.039 0.000 0.305 348 V C -0.112 176.047 176.094 0.109 0.000 1.043 348 V CA -0.688 61.659 62.300 0.078 0.000 0.888 348 V CB 2.409 34.298 31.823 0.110 0.000 0.995 348 V HN 0.177 nan 8.190 nan 0.000 0.429 349 V N 4.076 124.012 119.914 0.037 0.000 2.350 349 V HA 0.412 4.555 4.120 0.039 0.000 0.285 349 V C -0.382 175.760 176.094 0.080 0.000 1.014 349 V CA -0.477 61.862 62.300 0.066 0.000 0.831 349 V CB 1.217 33.057 31.823 0.029 0.000 1.000 349 V HN 0.952 nan 8.190 nan 0.000 0.433 350 H N 4.380 123.487 119.070 0.061 0.000 2.587 350 H HA 0.497 5.076 4.556 0.038 0.000 0.325 350 H C -1.107 174.305 175.328 0.140 0.000 1.012 350 H CA -0.793 55.294 56.048 0.065 0.000 1.213 350 H CB 2.045 31.973 29.762 0.276 0.000 1.431 350 H HN 0.451 nan 8.280 nan 0.000 0.492 351 V N 6.380 126.281 119.914 -0.023 0.000 2.223 351 V HA 0.047 4.191 4.120 0.039 0.000 0.249 351 V C 1.515 177.450 176.094 -0.264 0.000 1.233 351 V CA 0.631 62.899 62.300 -0.054 0.000 1.131 351 V CB 0.299 32.238 31.823 0.193 0.000 1.298 351 V HN 1.050 nan 8.190 nan 0.000 0.498 352 G N 3.841 112.344 108.800 -0.495 0.000 2.443 352 G HA2 -0.172 3.812 3.960 0.039 0.000 0.219 352 G HA3 -0.172 3.812 3.960 0.039 0.000 0.219 352 G C 0.898 175.761 174.900 -0.061 0.000 1.131 352 G CA 0.614 45.435 45.100 -0.465 0.000 0.775 352 G HN 0.754 nan 8.290 nan 0.000 0.547 353 N N -0.631 118.057 118.700 -0.020 0.000 2.467 353 N HA 0.148 4.911 4.740 0.039 0.000 0.278 353 N C -0.445 175.103 175.510 0.063 0.000 1.306 353 N CA -1.222 51.851 53.050 0.037 0.000 0.905 353 N CB -0.469 38.023 38.487 0.007 0.000 1.236 353 N HN 0.019 nan 8.380 nan 0.000 0.509 354 F N 2.522 122.466 119.950 -0.010 0.000 2.612 354 F HA 0.176 4.732 4.527 0.049 0.000 0.389 354 F C -1.724 174.094 175.800 0.030 0.000 1.055 354 F CA -1.431 56.577 58.000 0.013 0.000 1.232 354 F CB 0.321 39.340 39.000 0.032 0.000 1.044 354 F HN 0.068 nan 8.300 nan 0.000 0.560 355 P HA -0.058 nan 4.420 nan 0.000 0.264 355 P C -0.084 177.388 177.300 0.286 0.000 1.183 355 P CA 0.407 63.609 63.100 0.170 0.000 0.763 355 P CB 0.563 32.299 31.700 0.061 0.000 0.807 356 D N 1.875 122.383 120.400 0.181 0.000 2.305 356 D HA -0.070 4.594 4.640 0.039 0.000 0.206 356 D C 1.099 177.475 176.300 0.127 0.000 0.974 356 D CA 1.108 55.206 54.000 0.163 0.000 0.871 356 D CB 0.266 41.151 40.800 0.142 0.000 0.947 356 D HN 0.449 nan 8.370 nan 0.000 0.516 357 Q N 0.100 119.965 119.800 0.108 0.000 2.189 357 Q HA 0.112 4.476 4.340 0.039 0.000 0.223 357 Q C 0.606 176.649 176.000 0.072 0.000 0.828 357 Q CA 0.337 56.187 55.803 0.078 0.000 0.967 357 Q CB 1.559 30.334 28.738 0.061 0.000 1.139 357 Q HN 0.284 nan 8.270 nan 0.000 0.497 358 T N -2.667 111.943 114.554 0.093 0.000 2.883 358 T HA 0.806 5.179 4.350 0.039 0.000 0.296 358 T C -0.587 174.183 174.700 0.117 0.000 1.117 358 T CA -0.759 61.387 62.100 0.077 0.000 1.006 358 T CB 2.134 71.030 68.868 0.046 0.000 1.191 358 T HN 0.066 nan 8.240 nan 0.000 0.508 359 A N 1.378 124.252 122.820 0.089 0.000 2.340 359 A HA 0.682 5.026 4.320 0.039 0.000 0.268 359 A C 0.743 178.355 177.584 0.047 0.000 1.100 359 A CA -0.505 51.601 52.037 0.114 0.000 0.803 359 A CB -0.039 19.009 19.000 0.079 0.000 1.043 359 A HN 1.698 nan 8.150 nan 0.000 0.488 360 V N 1.508 121.433 119.914 0.018 0.000 2.732 360 V HA 0.575 4.719 4.120 0.039 0.000 0.297 360 V C 0.690 176.755 176.094 -0.049 0.000 1.060 360 V CA -0.192 62.035 62.300 -0.121 0.000 1.038 360 V CB 0.584 32.195 31.823 -0.352 0.000 1.003 360 V HN 1.297 nan 8.190 nan 0.000 0.481 361 S N 2.843 118.504 115.700 -0.064 0.000 2.580 361 S HA 0.068 4.562 4.470 0.039 0.000 0.266 361 S C 1.533 176.116 174.600 -0.028 0.000 1.354 361 S CA 0.187 58.364 58.200 -0.038 0.000 1.008 361 S CB 0.744 63.918 63.200 -0.044 0.000 0.898 361 S HN 1.855 nan 8.310 nan 0.000 0.555 362 S N 0.790 116.478 115.700 -0.020 0.000 2.382 362 S HA -0.184 4.310 4.470 0.039 0.000 0.228 362 S C 1.391 175.979 174.600 -0.021 0.000 1.027 362 S CA 1.329 59.519 58.200 -0.016 0.000 0.991 362 S CB -0.855 62.334 63.200 -0.018 0.000 0.823 362 S HN 0.797 nan 8.310 nan 0.000 0.469 363 E N 1.335 121.518 120.200 -0.029 0.000 2.047 363 E HA -0.008 4.365 4.350 0.039 0.000 0.191 363 E C 2.234 178.813 176.600 -0.035 0.000 0.987 363 E CA 1.160 57.542 56.400 -0.030 0.000 0.799 363 E CB -0.727 28.954 29.700 -0.032 0.000 0.752 363 E HN 0.391 nan 8.360 nan 0.000 0.449 364 V N 0.857 120.741 119.914 -0.050 0.000 2.343 364 V HA -0.276 3.868 4.120 0.039 0.000 0.247 364 V C 2.133 178.199 176.094 -0.047 0.000 1.051 364 V CA 2.203 64.462 62.300 -0.068 0.000 1.036 364 V CB -0.800 30.952 31.823 -0.119 0.000 0.654 364 V HN 0.355 nan 8.190 nan 0.000 0.451 365 T N -0.506 114.030 114.554 -0.029 0.000 2.746 365 T HA -0.261 4.113 4.350 0.039 0.000 0.267 365 T C 1.955 176.659 174.700 0.007 0.000 1.039 365 T CA 1.917 64.021 62.100 0.006 0.000 1.142 365 T CB -0.203 68.679 68.868 0.022 0.000 0.866 365 T HN 0.441 nan 8.240 nan 0.000 0.444 366 K N 1.069 121.467 120.400 -0.003 0.000 2.032 366 K HA -0.064 4.279 4.320 0.039 0.000 0.209 366 K C 2.459 179.057 176.600 -0.004 0.000 1.048 366 K CA 1.346 57.631 56.287 -0.003 0.000 0.927 366 K CB -0.362 32.133 32.500 -0.009 0.000 0.712 366 K HN 0.276 nan 8.250 nan 0.000 0.441 367 A N 0.863 123.676 122.820 -0.011 0.000 1.933 367 A HA -0.135 4.209 4.320 0.039 0.000 0.218 367 A C 2.031 179.612 177.584 -0.005 0.000 1.175 367 A CA 1.376 53.406 52.037 -0.012 0.000 0.628 367 A CB -0.600 18.386 19.000 -0.022 0.000 0.814 367 A HN 0.392 nan 8.150 nan 0.000 0.444 368 L N -0.231 120.991 121.223 -0.001 0.000 2.027 368 L HA 0.007 4.371 4.340 0.039 0.000 0.206 368 L C 2.650 179.531 176.870 0.019 0.000 1.074 368 L CA 2.182 57.030 54.840 0.013 0.000 0.745 368 L CB -0.952 41.126 42.059 0.031 0.000 0.898 368 L HN 0.324 nan 8.230 nan 0.000 0.433 369 A N -1.282 121.550 122.820 0.020 0.000 1.908 369 A HA -0.213 4.131 4.320 0.039 0.000 0.218 369 A C 2.394 179.987 177.584 0.015 0.000 1.181 369 A CA 2.143 54.192 52.037 0.020 0.000 0.627 369 A CB -1.041 17.971 19.000 0.019 0.000 0.818 369 A HN 0.547 nan 8.150 nan 0.000 0.445 370 S N -0.640 115.065 115.700 0.010 0.000 2.368 370 S HA -0.134 4.359 4.470 0.039 0.000 0.225 370 S C 1.875 176.480 174.600 0.008 0.000 1.030 370 S CA 1.427 59.631 58.200 0.007 0.000 0.999 370 S CB -0.433 62.768 63.200 0.002 0.000 0.844 370 S HN 0.506 nan 8.310 nan 0.000 0.459 371 L N 1.952 123.179 121.223 0.007 0.000 2.017 371 L HA -0.023 4.341 4.340 0.039 0.000 0.208 371 L C 2.188 179.066 176.870 0.012 0.000 1.073 371 L CA 1.631 56.475 54.840 0.007 0.000 0.745 371 L CB -0.849 41.214 42.059 0.005 0.000 0.894 371 L HN 0.129 nan 8.230 nan 0.000 0.432 372 V N -0.025 119.898 119.914 0.015 0.000 2.295 372 V HA -0.285 3.859 4.120 0.039 0.000 0.246 372 V C 2.355 178.460 176.094 0.019 0.000 1.049 372 V CA 1.962 64.273 62.300 0.017 0.000 1.024 372 V CB -0.813 31.021 31.823 0.018 0.000 0.648 372 V HN 0.440 nan 8.190 nan 0.000 0.447 373 D N -0.476 119.935 120.400 0.019 0.000 2.104 373 D HA -0.223 4.441 4.640 0.039 0.000 0.194 373 D C 2.197 178.509 176.300 0.020 0.000 0.994 373 D CA 1.759 55.770 54.000 0.020 0.000 0.830 373 D CB -0.242 40.568 40.800 0.017 0.000 0.959 373 D HN 0.464 nan 8.370 nan 0.000 0.452 374 Q N 0.335 120.144 119.800 0.016 0.000 2.084 374 Q HA -0.096 4.268 4.340 0.039 0.000 0.202 374 Q C 1.965 177.975 176.000 0.017 0.000 0.978 374 Q CA 1.927 57.738 55.803 0.014 0.000 0.844 374 Q CB -0.620 28.124 28.738 0.009 0.000 0.898 374 Q HN 0.153 nan 8.270 nan 0.000 0.426 375 T N 0.372 114.936 114.554 0.018 0.000 2.708 375 T HA -0.123 4.250 4.350 0.039 0.000 0.266 375 T C 1.730 176.449 174.700 0.032 0.000 1.037 375 T CA 1.477 63.590 62.100 0.022 0.000 1.146 375 T CB -0.655 68.227 68.868 0.023 0.000 0.865 375 T HN 0.477 nan 8.240 nan 0.000 0.435 376 A N 1.265 124.107 122.820 0.036 0.000 1.902 376 A HA -0.130 4.214 4.320 0.039 0.000 0.217 376 A C 2.184 179.800 177.584 0.052 0.000 1.181 376 A CA 2.051 54.117 52.037 0.049 0.000 0.623 376 A CB -0.637 18.389 19.000 0.043 0.000 0.818 376 A HN 0.545 nan 8.150 nan 0.000 0.443 377 E N -0.528 119.694 120.200 0.038 0.000 2.077 377 E HA -0.136 4.238 4.350 0.039 0.000 0.193 377 E C 2.012 178.633 176.600 0.034 0.000 0.989 377 E CA 1.957 58.379 56.400 0.036 0.000 0.800 377 E CB -0.362 29.353 29.700 0.025 0.000 0.746 377 E HN 0.524 nan 8.360 nan 0.000 0.452 378 T N 0.229 114.798 114.554 0.024 0.000 2.684 378 T HA -0.182 4.192 4.350 0.039 0.000 0.267 378 T C 1.799 176.503 174.700 0.008 0.000 1.036 378 T CA 1.737 63.845 62.100 0.012 0.000 1.148 378 T CB -0.282 68.589 68.868 0.005 0.000 0.863 378 T HN 0.044 nan 8.240 nan 0.000 0.436 379 K N 1.289 121.703 120.400 0.022 0.000 2.057 379 K HA 0.038 4.381 4.320 0.039 0.000 0.206 379 K C 2.343 178.992 176.600 0.083 0.000 1.050 379 K CA 1.177 57.472 56.287 0.013 0.000 0.935 379 K CB -0.234 32.303 32.500 0.061 0.000 0.715 379 K HN 0.199 nan 8.250 nan 0.000 0.439 380 R N 0.290 120.877 120.500 0.146 0.000 2.081 380 R HA -0.172 4.192 4.340 0.039 0.000 0.235 380 R C 1.980 178.367 176.300 0.146 0.000 1.131 380 R CA 1.993 58.215 56.100 0.202 0.000 0.960 380 R CB -0.492 29.880 30.300 0.119 0.000 0.856 380 R HN 0.292 nan 8.270 nan 0.000 0.436 381 N N 0.207 118.950 118.700 0.072 0.000 2.104 381 N HA -0.224 4.539 4.740 0.039 0.000 0.190 381 N C 1.858 177.383 175.510 0.026 0.000 1.024 381 N CA 1.796 54.873 53.050 0.044 0.000 0.853 381 N CB -0.177 38.323 38.487 0.021 0.000 1.008 381 N HN 0.194 nan 8.380 nan 0.000 0.424 382 M N -0.292 119.293 119.600 -0.025 0.000 2.065 382 M HA -0.217 4.287 4.480 0.039 0.000 0.259 382 M C 1.337 177.592 176.300 -0.075 0.000 1.069 382 M CA 1.715 56.955 55.300 -0.100 0.000 1.110 382 M CB -0.983 31.485 32.600 -0.219 0.000 1.328 382 M HN 0.336 nan 8.290 nan 0.000 0.405 383 Y N 0.406 120.714 120.300 0.014 0.000 2.165 383 Y HA -0.297 4.277 4.550 0.040 0.000 0.286 383 Y C 2.526 178.433 175.900 0.010 0.000 1.155 383 Y CA 1.825 59.933 58.100 0.013 0.000 1.164 383 Y CB -0.479 37.989 38.460 0.014 0.000 0.978 383 Y HN 0.392 nan 8.280 nan 0.000 0.513 384 E N 0.582 120.886 120.200 0.174 0.000 2.085 384 E HA -0.227 4.146 4.350 0.039 0.000 0.194 384 E C 2.217 178.857 176.600 0.066 0.000 0.994 384 E CA 1.898 58.356 56.400 0.097 0.000 0.801 384 E CB -0.315 29.426 29.700 0.069 0.000 0.743 384 E HN 0.365 nan 8.360 nan 0.000 0.453 385 S N -0.525 115.205 115.700 0.049 0.000 2.442 385 S HA -0.098 4.395 4.470 0.039 0.000 0.236 385 S C 1.559 176.176 174.600 0.029 0.000 1.007 385 S CA 0.796 59.012 58.200 0.027 0.000 0.965 385 S CB -0.159 63.046 63.200 0.009 0.000 0.773 385 S HN 0.116 nan 8.310 nan 0.000 0.504 386 K N 0.796 121.223 120.400 0.046 0.000 2.404 386 K HA 0.246 4.589 4.320 0.039 0.000 0.194 386 K C 1.268 177.904 176.600 0.060 0.000 1.023 386 K CA 0.576 56.893 56.287 0.050 0.000 1.094 386 K CB -0.316 32.222 32.500 0.063 0.000 0.841 386 K HN 0.581 nan 8.250 nan 0.000 0.523 387 G N 2.472 111.309 108.800 0.061 0.000 2.221 387 G HA2 -0.277 3.706 3.960 0.039 0.000 0.265 387 G HA3 -0.277 3.706 3.960 0.039 0.000 0.265 387 G C 0.126 175.060 174.900 0.056 0.000 1.041 387 G CA 0.677 45.807 45.100 0.050 0.000 0.807 387 G HN 0.310 nan 8.290 nan 0.000 0.502 388 S N -0.179 115.574 115.700 0.087 0.000 2.552 388 S HA 0.383 4.876 4.470 0.039 0.000 0.289 388 S C 1.989 176.599 174.600 0.016 0.000 1.304 388 S CA 0.865 59.106 58.200 0.069 0.000 1.063 388 S CB 0.574 63.837 63.200 0.104 0.000 0.848 388 S HN 1.602 nan 8.310 nan 0.000 0.499 389 S N 4.429 120.128 115.700 -0.002 0.000 2.474 389 S HA -0.017 4.476 4.470 0.039 0.000 0.235 389 S C 1.913 176.489 174.600 -0.039 0.000 0.997 389 S CA 0.581 58.772 58.200 -0.015 0.000 0.949 389 S CB -0.582 62.610 63.200 -0.013 0.000 0.766 389 S HN 0.959 nan 8.310 nan 0.000 0.517 390 A N 1.983 124.760 122.820 -0.073 0.000 2.070 390 A HA 0.044 4.387 4.320 0.039 0.000 0.220 390 A C 2.387 179.919 177.584 -0.087 0.000 1.159 390 A CA 1.427 53.398 52.037 -0.111 0.000 0.656 390 A CB -1.126 17.742 19.000 -0.221 0.000 0.800 390 A HN 1.085 nan 8.150 nan 0.000 0.453 391 V N -3.443 116.438 119.914 -0.054 0.000 2.759 391 V HA 0.106 4.250 4.120 0.039 0.000 0.256 391 V C 1.913 177.993 176.094 -0.024 0.000 1.080 391 V CA 1.764 64.048 62.300 -0.026 0.000 1.101 391 V CB -0.850 30.976 31.823 0.005 0.000 0.698 391 V HN 0.539 nan 8.190 nan 0.000 0.477 392 A N -0.253 122.550 122.820 -0.027 0.000 2.460 392 A HA 0.320 4.664 4.320 0.039 0.000 0.258 392 A C 0.542 178.104 177.584 -0.036 0.000 1.300 392 A CA 0.297 52.319 52.037 -0.026 0.000 0.913 392 A CB -0.299 18.690 19.000 -0.019 0.000 1.031 392 A HN 0.552 nan 8.150 nan 0.000 0.512 393 D N -0.364 120.008 120.400 -0.046 0.000 2.481 393 D HA 0.220 4.883 4.640 0.039 0.000 0.246 393 D C 0.282 176.541 176.300 -0.069 0.000 1.109 393 D CA -0.333 53.632 54.000 -0.058 0.000 0.845 393 D CB 1.473 42.238 40.800 -0.059 0.000 1.160 393 D HN 0.131 nan 8.370 nan 0.000 0.534 394 D N 1.818 122.168 120.400 -0.083 0.000 2.182 394 D HA -0.201 4.462 4.640 0.039 0.000 0.201 394 D C 1.560 177.776 176.300 -0.140 0.000 0.986 394 D CA 1.813 55.753 54.000 -0.099 0.000 0.847 394 D CB 0.419 41.150 40.800 -0.114 0.000 0.942 394 D HN 0.300 nan 8.370 nan 0.000 0.467 395 S N -1.716 113.876 115.700 -0.179 0.000 2.562 395 S HA 0.073 4.566 4.470 0.039 0.000 0.221 395 S C 0.688 175.275 174.600 -0.021 0.000 0.975 395 S CA -0.190 57.856 58.200 -0.255 0.000 0.918 395 S CB 0.065 63.081 63.200 -0.305 0.000 0.772 395 S HN 0.099 nan 8.310 nan 0.000 0.531 396 K N 0.102 120.484 120.400 -0.031 0.000 2.313 396 K HA 0.601 4.944 4.320 0.039 0.000 0.235 396 K C -0.205 176.378 176.600 -0.028 0.000 1.035 396 K CA -1.062 55.215 56.287 -0.017 0.000 0.868 396 K CB 0.778 33.241 32.500 -0.062 0.000 1.232 396 K HN 0.025 nan 8.250 nan 0.000 0.459 397 L N 0.127 121.318 121.223 -0.054 0.000 4.040 397 L HA -0.274 4.089 4.340 0.039 0.000 0.410 397 L C -0.488 176.388 176.870 0.010 0.000 1.187 397 L CA 0.480 55.294 54.840 -0.043 0.000 0.956 397 L CB -1.338 40.691 42.059 -0.051 0.000 2.022 397 L HN 0.537 nan 8.230 nan 0.000 0.897 398 R N 0.544 121.061 120.500 0.028 0.000 2.297 398 R HA 0.398 4.761 4.340 0.039 0.000 0.308 398 R C -2.162 174.159 176.300 0.036 0.000 1.029 398 R CA -1.785 54.343 56.100 0.046 0.000 0.929 398 R CB 0.692 31.044 30.300 0.088 0.000 1.046 398 R HN -0.155 nan 8.270 nan 0.000 0.461 399 P HA -0.050 nan 4.420 nan 0.000 0.266 399 P C -0.768 176.541 177.300 0.015 0.000 1.195 399 P CA 0.066 63.181 63.100 0.025 0.000 0.768 399 P CB 0.607 32.321 31.700 0.024 0.000 0.838 400 V N 5.308 125.224 119.914 0.003 0.000 2.417 400 V HA 0.391 4.535 4.120 0.039 0.000 0.291 400 V C 0.159 176.251 176.094 -0.004 0.000 1.024 400 V CA -0.276 62.022 62.300 -0.002 0.000 0.861 400 V CB 1.192 33.004 31.823 -0.018 0.000 0.985 400 V HN 0.311 nan 8.190 nan 0.000 0.436 401 I N 5.314 125.892 120.570 0.013 0.000 2.466 401 I HA 0.623 4.817 4.170 0.039 0.000 0.289 401 I C -0.538 175.612 176.117 0.054 0.000 1.026 401 I CA -0.260 61.032 61.300 -0.013 0.000 1.078 401 I CB 1.878 39.876 38.000 -0.003 0.000 1.249 401 I HN 0.926 nan 8.210 nan 0.000 0.429 402 H N 3.753 122.801 119.070 -0.037 0.000 2.996 402 H HA 0.776 5.355 4.556 0.038 0.000 0.368 402 H C -0.389 174.931 175.328 -0.014 0.000 1.185 402 H CA -1.052 54.980 56.048 -0.027 0.000 1.160 402 H CB 0.974 30.713 29.762 -0.037 0.000 1.820 402 H HN 0.670 nan 8.280 nan 0.000 0.547 403 C N 1.886 121.281 119.300 0.159 0.000 2.332 403 C HA 0.540 5.024 4.460 0.039 0.000 0.070 403 C C 1.996 177.183 174.990 0.329 0.000 2.415 403 C CA -0.033 59.059 59.018 0.123 0.000 1.820 403 C CB -0.046 27.653 27.740 -0.067 0.000 2.740 403 C HN 1.000 nan 8.230 nan 0.000 0.314 404 R N 0.674 121.282 120.500 0.181 0.000 2.055 404 R HA 0.251 4.614 4.340 0.039 0.000 0.221 404 R C 1.995 178.451 176.300 0.259 0.000 1.154 404 R CA 1.381 57.617 56.100 0.226 0.000 0.975 404 R CB -0.568 29.794 30.300 0.103 0.000 0.869 404 R HN 0.750 nan 8.270 nan 0.000 0.437 405 A N -0.688 122.217 122.820 0.142 0.000 2.220 405 A HA 0.280 4.623 4.320 0.039 0.000 0.211 405 A C 1.112 178.733 177.584 0.062 0.000 1.176 405 A CA 0.558 52.675 52.037 0.132 0.000 0.834 405 A CB 0.280 19.173 19.000 -0.179 0.000 0.868 405 A HN 0.593 nan 8.150 nan 0.000 0.488 406 G N -0.716 108.114 108.800 0.049 0.000 2.198 406 G HA2 -0.187 3.797 3.960 0.039 0.000 0.257 406 G HA3 -0.187 3.797 3.960 0.039 0.000 0.257 406 G C 0.761 175.665 174.900 0.005 0.000 1.042 406 G CA 0.911 46.037 45.100 0.044 0.000 0.791 406 G HN 1.643 nan 8.290 nan 0.000 0.502 407 V N -4.531 115.365 119.914 -0.031 0.000 3.497 407 V HA 0.678 4.822 4.120 0.039 0.000 0.272 407 V C 1.672 177.738 176.094 -0.047 0.000 1.474 407 V CA 1.429 63.705 62.300 -0.039 0.000 1.025 407 V CB -0.001 31.786 31.823 -0.060 0.000 0.820 407 V HN 0.893 nan 8.190 nan 0.000 0.437 408 G N 1.088 109.848 108.800 -0.067 0.000 2.543 408 G HA2 0.140 4.123 3.960 0.039 0.000 0.221 408 G HA3 0.140 4.123 3.960 0.039 0.000 0.221 408 G C 1.332 176.204 174.900 -0.047 0.000 1.902 408 G CA 0.303 45.365 45.100 -0.063 0.000 0.838 408 G HN 0.300 nan 8.290 nan 0.000 0.650 409 R N 0.011 120.454 120.500 -0.095 0.000 2.117 409 R HA -0.053 4.310 4.340 0.039 0.000 0.243 409 R C 2.746 179.022 176.300 -0.040 0.000 1.143 409 R CA 1.846 57.886 56.100 -0.100 0.000 0.968 409 R CB -0.794 29.252 30.300 -0.422 0.000 0.863 409 R HN 0.317 nan 8.270 nan 0.000 0.444 410 T N 0.817 115.342 114.554 -0.049 0.000 2.684 410 T HA -0.193 4.180 4.350 0.039 0.000 0.267 410 T C 1.967 176.671 174.700 0.008 0.000 1.036 410 T CA 1.643 63.736 62.100 -0.011 0.000 1.148 410 T CB -0.289 68.581 68.868 0.004 0.000 0.863 410 T HN 0.446 nan 8.240 nan 0.000 0.436 411 A N 0.893 123.716 122.820 0.005 0.000 1.898 411 A HA -0.142 4.202 4.320 0.039 0.000 0.216 411 A C 2.263 179.861 177.584 0.024 0.000 1.181 411 A CA 1.894 53.939 52.037 0.014 0.000 0.620 411 A CB -0.771 18.233 19.000 0.008 0.000 0.819 411 A HN 0.581 nan 8.150 nan 0.000 0.442 412 Q N -0.890 118.928 119.800 0.030 0.000 2.077 412 Q HA -0.225 4.139 4.340 0.039 0.000 0.206 412 Q C 2.003 178.034 176.000 0.051 0.000 0.989 412 Q CA 1.938 57.770 55.803 0.047 0.000 0.853 412 Q CB -0.281 28.500 28.738 0.072 0.000 0.907 412 Q HN 0.528 nan 8.270 nan 0.000 0.418 413 L N 0.651 121.908 121.223 0.058 0.000 2.017 413 L HA -0.162 4.202 4.340 0.039 0.000 0.208 413 L C 2.072 178.964 176.870 0.038 0.000 1.073 413 L CA 1.664 56.537 54.840 0.055 0.000 0.745 413 L CB -0.526 41.568 42.059 0.058 0.000 0.894 413 L HN 0.359 nan 8.230 nan 0.000 0.432 414 I N -0.603 119.986 120.570 0.032 0.000 2.226 414 I HA -0.240 3.953 4.170 0.039 0.000 0.245 414 I C 2.476 178.610 176.117 0.028 0.000 1.100 414 I CA 1.298 62.615 61.300 0.028 0.000 1.374 414 I CB -1.124 36.892 38.000 0.027 0.000 1.057 414 I HN 0.436 nan 8.210 nan 0.000 0.413 415 G N 0.564 109.381 108.800 0.029 0.000 2.440 415 G HA2 -0.271 3.712 3.960 0.039 0.000 0.218 415 G HA3 -0.271 3.712 3.960 0.039 0.000 0.218 415 G C 1.854 176.770 174.900 0.027 0.000 1.154 415 G CA 0.894 46.011 45.100 0.028 0.000 0.767 415 G HN 0.502 nan 8.290 nan 0.000 0.552 416 A N 0.412 123.249 122.820 0.028 0.000 1.930 416 A HA 0.080 4.424 4.320 0.039 0.000 0.217 416 A C 2.467 180.064 177.584 0.022 0.000 1.175 416 A CA 1.747 53.799 52.037 0.024 0.000 0.627 416 A CB -0.332 18.684 19.000 0.027 0.000 0.815 416 A HN 0.389 nan 8.150 nan 0.000 0.443 417 M N -0.357 119.257 119.600 0.024 0.000 2.117 417 M HA -0.187 4.316 4.480 0.039 0.000 0.262 417 M C 2.513 178.826 176.300 0.021 0.000 1.065 417 M CA 1.762 57.075 55.300 0.022 0.000 1.114 417 M CB -0.696 31.918 32.600 0.024 0.000 1.361 417 M HN 0.803 nan 8.290 nan 0.000 0.408 418 C N 0.101 119.415 119.300 0.022 0.000 2.432 418 C HA -0.044 4.439 4.460 0.039 0.000 0.280 418 C C 2.432 177.434 174.990 0.020 0.000 1.353 418 C CA 0.353 59.383 59.018 0.021 0.000 1.766 418 C CB -0.932 26.822 27.740 0.023 0.000 1.924 418 C HN 0.532 nan 8.230 nan 0.000 0.509 419 M N 1.338 120.950 119.600 0.020 0.000 2.419 419 M HA -0.001 4.502 4.480 0.039 0.000 0.264 419 M C 1.447 177.756 176.300 0.015 0.000 1.082 419 M CA 0.933 56.244 55.300 0.018 0.000 1.119 419 M CB -0.546 32.065 32.600 0.018 0.000 1.398 419 M HN 0.417 nan 8.290 nan 0.000 0.453 420 N N 0.625 119.334 118.700 0.014 0.000 2.494 420 N HA -0.053 4.710 4.740 0.039 0.000 0.182 420 N C 0.074 175.591 175.510 0.013 0.000 1.076 420 N CA 0.650 53.707 53.050 0.012 0.000 0.908 420 N CB -0.091 38.404 38.487 0.013 0.000 0.967 420 N HN 0.206 nan 8.380 nan 0.000 0.449 421 D N -0.216 120.192 120.400 0.014 0.000 2.316 421 D HA 0.053 4.716 4.640 0.039 0.000 0.245 421 D C 0.874 177.181 176.300 0.013 0.000 1.171 421 D CA -0.050 53.959 54.000 0.014 0.000 0.856 421 D CB 0.835 41.644 40.800 0.015 0.000 1.090 421 D HN 0.118 nan 8.370 nan 0.000 0.476 422 S N 3.824 119.530 115.700 0.011 0.000 2.507 422 S HA -0.118 4.376 4.470 0.039 0.000 0.235 422 S C 1.485 176.091 174.600 0.010 0.000 0.988 422 S CA 0.440 58.646 58.200 0.010 0.000 0.944 422 S CB -0.040 63.166 63.200 0.009 0.000 0.762 422 S HN 0.506 nan 8.310 nan 0.000 0.526 423 R N 1.304 121.810 120.500 0.010 0.000 2.276 423 R HA 0.217 4.581 4.340 0.039 0.000 0.203 423 R C 0.448 176.754 176.300 0.010 0.000 1.017 423 R CA 0.564 56.670 56.100 0.009 0.000 1.010 423 R CB -0.221 30.084 30.300 0.008 0.000 0.900 423 R HN 0.358 nan 8.270 nan 0.000 0.469 424 N N 0.491 119.198 118.700 0.012 0.000 2.320 424 N HA 0.067 4.831 4.740 0.039 0.000 0.237 424 N C -0.679 174.840 175.510 0.015 0.000 1.129 424 N CA 0.108 53.167 53.050 0.014 0.000 0.854 424 N CB 0.767 39.263 38.487 0.016 0.000 1.083 424 N HN -0.049 nan 8.380 nan 0.000 0.504 425 S N 1.569 117.278 115.700 0.014 0.000 2.558 425 S HA -0.050 4.444 4.470 0.039 0.000 0.293 425 S C 0.932 175.541 174.600 0.016 0.000 1.292 425 S CA 0.214 58.423 58.200 0.015 0.000 1.063 425 S CB 0.592 63.800 63.200 0.013 0.000 0.831 425 S HN 0.283 nan 8.310 nan 0.000 0.499 426 Q N -1.522 118.289 119.800 0.019 0.000 2.282 426 Q HA -0.221 4.142 4.340 0.039 0.000 0.182 426 Q C -0.172 175.838 176.000 0.017 0.000 0.609 426 Q CA 0.610 56.424 55.803 0.018 0.000 1.397 426 Q CB -1.711 27.034 28.738 0.012 0.000 1.458 426 Q HN 0.668 nan 8.270 nan 0.000 0.852 427 L N 2.642 123.876 121.223 0.018 0.000 2.534 427 L HA 0.184 4.548 4.340 0.039 0.000 0.271 427 L C 0.794 177.678 176.870 0.024 0.000 1.178 427 L CA 0.762 55.613 54.840 0.018 0.000 0.907 427 L CB 0.661 42.731 42.059 0.018 0.000 1.164 427 L HN 0.271 nan 8.230 nan 0.000 0.482 428 S N 3.374 119.086 115.700 0.020 0.000 2.632 428 S HA 0.268 4.761 4.470 0.039 0.000 0.267 428 S C 1.290 175.908 174.600 0.030 0.000 1.276 428 S CA -0.412 57.802 58.200 0.024 0.000 0.998 428 S CB 1.280 64.487 63.200 0.012 0.000 0.953 428 S HN 0.457 nan 8.310 nan 0.000 0.547 429 V N 1.277 121.214 119.914 0.039 0.000 2.343 429 V HA -0.166 3.978 4.120 0.039 0.000 0.247 429 V C 2.763 178.874 176.094 0.027 0.000 1.051 429 V CA 2.318 64.641 62.300 0.039 0.000 1.036 429 V CB -1.338 30.517 31.823 0.054 0.000 0.654 429 V HN 1.054 nan 8.190 nan 0.000 0.451 430 E N 0.144 120.356 120.200 0.020 0.000 2.058 430 E HA -0.297 4.077 4.350 0.039 0.000 0.194 430 E C 1.901 178.510 176.600 0.014 0.000 0.997 430 E CA 1.780 58.188 56.400 0.014 0.000 0.801 430 E CB -0.113 29.591 29.700 0.006 0.000 0.746 430 E HN 0.605 nan 8.360 nan 0.000 0.450 431 D N 0.388 120.797 120.400 0.014 0.000 2.097 431 D HA -0.203 4.460 4.640 0.039 0.000 0.195 431 D C 2.224 178.534 176.300 0.017 0.000 0.989 431 D CA 1.863 55.871 54.000 0.014 0.000 0.827 431 D CB -0.357 40.451 40.800 0.013 0.000 0.966 431 D HN 0.475 nan 8.370 nan 0.000 0.456 432 M N -0.327 119.285 119.600 0.020 0.000 2.132 432 M HA -0.092 4.412 4.480 0.039 0.000 0.263 432 M C 2.083 178.397 176.300 0.022 0.000 1.065 432 M CA 1.401 56.715 55.300 0.022 0.000 1.122 432 M CB -0.556 32.059 32.600 0.025 0.000 1.365 432 M HN -0.199 nan 8.290 nan 0.000 0.411 433 V N 1.715 121.642 119.914 0.022 0.000 2.453 433 V HA -0.179 3.965 4.120 0.039 0.000 0.247 433 V C 2.950 179.056 176.094 0.020 0.000 1.048 433 V CA 1.970 64.283 62.300 0.021 0.000 1.049 433 V CB -0.829 31.006 31.823 0.020 0.000 0.672 433 V HN 0.760 nan 8.190 nan 0.000 0.457 434 S N 0.005 115.716 115.700 0.018 0.000 2.382 434 S HA -0.295 4.199 4.470 0.039 0.000 0.228 434 S C 1.913 176.524 174.600 0.019 0.000 1.027 434 S CA 1.540 59.750 58.200 0.018 0.000 0.991 434 S CB -0.480 62.728 63.200 0.014 0.000 0.823 434 S HN 0.668 nan 8.310 nan 0.000 0.469 435 Q N 0.625 120.436 119.800 0.019 0.000 2.050 435 Q HA 0.037 4.400 4.340 0.039 0.000 0.202 435 Q C 2.399 178.414 176.000 0.026 0.000 0.980 435 Q CA 1.665 57.480 55.803 0.020 0.000 0.840 435 Q CB -0.361 28.389 28.738 0.019 0.000 0.898 435 Q HN 0.585 nan 8.270 nan 0.000 0.424 436 M N -0.142 119.475 119.600 0.027 0.000 2.149 436 M HA -0.190 4.314 4.480 0.039 0.000 0.261 436 M C 2.087 178.409 176.300 0.036 0.000 1.064 436 M CA 1.499 56.818 55.300 0.031 0.000 1.102 436 M CB -0.174 32.443 32.600 0.027 0.000 1.369 436 M HN 0.130 nan 8.290 nan 0.000 0.408 437 R N -0.583 119.937 120.500 0.035 0.000 2.073 437 R HA -0.045 4.319 4.340 0.039 0.000 0.229 437 R C 2.096 178.428 176.300 0.054 0.000 1.120 437 R CA 1.082 57.209 56.100 0.045 0.000 0.967 437 R CB -0.375 29.948 30.300 0.038 0.000 0.862 437 R HN 0.213 nan 8.270 nan 0.000 0.436 438 V N 1.156 121.091 119.914 0.035 0.000 2.759 438 V HA -0.181 3.962 4.120 0.039 0.000 0.256 438 V C 1.717 177.819 176.094 0.013 0.000 1.080 438 V CA 1.601 63.913 62.300 0.020 0.000 1.101 438 V CB -0.292 31.536 31.823 0.008 0.000 0.698 438 V HN 0.365 nan 8.190 nan 0.000 0.477 439 Q N -1.249 118.568 119.800 0.028 0.000 2.319 439 Q HA 0.152 4.516 4.340 0.039 0.000 0.202 439 Q C 1.993 178.022 176.000 0.048 0.000 0.896 439 Q CA 0.231 56.053 55.803 0.033 0.000 0.942 439 Q CB 0.591 29.353 28.738 0.041 0.000 1.083 439 Q HN 0.596 nan 8.270 nan 0.000 0.510 440 R N -0.029 120.511 120.500 0.067 0.000 4.480 440 R HA 0.074 4.438 4.340 0.039 0.000 0.131 440 R C -0.836 175.570 176.300 0.177 0.000 1.015 440 R CA 0.991 57.146 56.100 0.092 0.000 0.941 440 R CB 0.705 31.042 30.300 0.061 0.000 1.426 440 R HN 0.245 nan 8.270 nan 0.000 0.435 441 N N -2.420 116.370 118.700 0.149 0.000 3.227 441 N HA 0.171 4.935 4.740 0.039 0.000 0.241 441 N C 0.104 175.676 175.510 0.104 0.000 1.480 441 N CA -0.280 52.889 53.050 0.198 0.000 0.886 441 N CB 0.468 39.016 38.487 0.103 0.000 1.406 441 N HN 0.105 nan 8.380 nan 0.000 0.514 442 G N -0.660 108.194 108.800 0.091 0.000 2.625 442 G HA2 -0.018 3.966 3.960 0.039 0.000 0.214 442 G HA3 -0.018 3.966 3.960 0.039 0.000 0.214 442 G C 0.500 175.408 174.900 0.012 0.000 1.132 442 G CA 0.606 45.735 45.100 0.049 0.000 0.782 442 G HN 0.569 nan 8.290 nan 0.000 0.538 443 I N 0.624 121.191 120.570 -0.006 0.000 3.603 443 I HA 0.176 4.370 4.170 0.039 0.000 0.297 443 I C 0.909 177.013 176.117 -0.021 0.000 1.269 443 I CA -0.135 61.148 61.300 -0.029 0.000 1.361 443 I CB -0.846 37.117 38.000 -0.061 0.000 1.063 443 I HN 0.101 nan 8.210 nan 0.000 0.448 444 M N 1.918 121.516 119.600 -0.002 0.000 2.290 444 M HA -0.031 4.472 4.480 0.039 0.000 0.356 444 M C 0.634 176.934 176.300 0.000 0.000 1.448 444 M CA 0.678 55.979 55.300 0.002 0.000 0.993 444 M CB -0.185 32.425 32.600 0.017 0.000 1.934 444 M HN 0.001 nan 8.290 nan 0.000 0.461 445 V N 3.434 123.345 119.914 -0.004 0.000 5.534 445 V HA -0.254 3.889 4.120 0.039 0.000 0.325 445 V C 1.244 177.331 176.094 -0.012 0.000 0.622 445 V CA 1.066 63.365 62.300 -0.002 0.000 1.198 445 V CB -1.913 29.916 31.823 0.009 0.000 1.407 445 V HN 1.047 nan 8.190 nan 0.000 0.477 446 Q N 1.767 121.550 119.800 -0.028 0.000 2.123 446 Q HA -0.004 4.360 4.340 0.039 0.000 0.199 446 Q C 0.944 176.923 176.000 -0.034 0.000 0.966 446 Q CA 1.408 57.185 55.803 -0.044 0.000 0.845 446 Q CB 0.362 29.054 28.738 -0.076 0.000 0.907 446 Q HN 0.807 nan 8.270 nan 0.000 0.439 447 K N 0.244 120.631 120.400 -0.022 0.000 2.259 447 K HA 0.157 4.500 4.320 0.039 0.000 0.249 447 K C -0.381 176.219 176.600 0.000 0.000 0.942 447 K CA -0.560 55.719 56.287 -0.013 0.000 0.816 447 K CB 1.582 34.076 32.500 -0.010 0.000 1.155 447 K HN -0.086 nan 8.250 nan 0.000 0.428 448 D N 1.842 122.243 120.400 0.002 0.000 2.182 448 D HA -0.157 4.507 4.640 0.039 0.000 0.201 448 D C 1.059 177.367 176.300 0.014 0.000 0.986 448 D CA 1.514 55.519 54.000 0.008 0.000 0.847 448 D CB 0.276 41.080 40.800 0.007 0.000 0.942 448 D HN 0.517 nan 8.370 nan 0.000 0.467 449 E N 0.585 120.794 120.200 0.015 0.000 2.118 449 E HA -0.173 4.201 4.350 0.039 0.000 0.195 449 E C 2.143 178.760 176.600 0.029 0.000 0.992 449 E CA 0.960 57.374 56.400 0.022 0.000 0.804 449 E CB -0.141 29.574 29.700 0.026 0.000 0.741 449 E HN 0.420 nan 8.360 nan 0.000 0.458 450 Q N -0.353 119.464 119.800 0.029 0.000 2.062 450 Q HA -0.039 4.325 4.340 0.039 0.000 0.196 450 Q C 2.133 178.150 176.000 0.029 0.000 0.967 450 Q CA 0.693 56.517 55.803 0.035 0.000 0.832 450 Q CB -0.141 28.615 28.738 0.030 0.000 0.899 450 Q HN 0.182 nan 8.270 nan 0.000 0.442 451 L N 1.535 122.771 121.223 0.023 0.000 2.079 451 L HA -0.227 4.137 4.340 0.039 0.000 0.210 451 L C 1.332 178.219 176.870 0.027 0.000 1.081 451 L CA 1.860 56.715 54.840 0.024 0.000 0.752 451 L CB -0.459 41.613 42.059 0.021 0.000 0.896 451 L HN 0.146 nan 8.230 nan 0.000 0.433 452 D N -0.875 119.540 120.400 0.024 0.000 2.133 452 D HA -0.189 4.475 4.640 0.039 0.000 0.195 452 D C 2.318 178.629 176.300 0.018 0.000 0.997 452 D CA 1.726 55.739 54.000 0.022 0.000 0.840 452 D CB -0.321 40.489 40.800 0.018 0.000 0.947 452 D HN 0.296 nan 8.370 nan 0.000 0.452 453 V N 0.994 120.920 119.914 0.020 0.000 2.358 453 V HA -0.196 3.948 4.120 0.039 0.000 0.246 453 V C 2.664 178.767 176.094 0.016 0.000 1.047 453 V CA 1.034 63.343 62.300 0.016 0.000 1.035 453 V CB -0.440 31.398 31.823 0.025 0.000 0.658 453 V HN 0.212 nan 8.190 nan 0.000 0.452 454 L N -0.651 120.587 121.223 0.024 0.000 2.042 454 L HA -0.204 4.160 4.340 0.039 0.000 0.210 454 L C 2.398 179.286 176.870 0.030 0.000 1.076 454 L CA 1.759 56.615 54.840 0.027 0.000 0.749 454 L CB -0.554 41.524 42.059 0.032 0.000 0.893 454 L HN 0.279 nan 8.230 nan 0.000 0.432 455 I N -0.057 120.536 120.570 0.037 0.000 2.226 455 I HA -0.331 3.862 4.170 0.039 0.000 0.245 455 I C 2.736 178.855 176.117 0.003 0.000 1.100 455 I CA 1.411 62.743 61.300 0.055 0.000 1.374 455 I CB -0.299 37.742 38.000 0.070 0.000 1.057 455 I HN 0.249 nan 8.210 nan 0.000 0.413 456 K N 1.318 121.707 120.400 -0.019 0.000 2.057 456 K HA -0.170 4.174 4.320 0.039 0.000 0.207 456 K C 2.190 178.746 176.600 -0.074 0.000 1.049 456 K CA 1.368 57.618 56.287 -0.061 0.000 0.931 456 K CB -0.079 32.398 32.500 -0.039 0.000 0.714 456 K HN 0.245 nan 8.250 nan 0.000 0.440 457 L N 0.479 121.680 121.223 -0.036 0.000 2.046 457 L HA -0.182 4.181 4.340 0.039 0.000 0.208 457 L C 2.650 179.500 176.870 -0.034 0.000 1.077 457 L CA 1.301 56.123 54.840 -0.030 0.000 0.747 457 L CB -0.561 41.494 42.059 -0.006 0.000 0.896 457 L HN 0.304 nan 8.230 nan 0.000 0.432 458 A N -0.024 122.788 122.820 -0.013 0.000 1.877 458 A HA -0.279 4.065 4.320 0.039 0.000 0.216 458 A C 2.242 179.794 177.584 -0.054 0.000 1.186 458 A CA 1.919 53.971 52.037 0.025 0.000 0.620 458 A CB -0.591 18.474 19.000 0.108 0.000 0.822 458 A HN 0.483 nan 8.150 nan 0.000 0.443 459 E N -0.419 119.624 120.200 -0.262 0.000 2.085 459 E HA -0.139 4.235 4.350 0.039 0.000 0.194 459 E C 1.964 178.348 176.600 -0.359 0.000 0.994 459 E CA 1.306 57.269 56.400 -0.729 0.000 0.801 459 E CB -0.553 28.647 29.700 -0.834 0.000 0.743 459 E HN 0.483 nan 8.360 nan 0.000 0.453 460 G N -0.086 108.596 108.800 -0.197 0.000 2.462 460 G HA2 -0.272 3.712 3.960 0.039 0.000 0.220 460 G HA3 -0.272 3.712 3.960 0.039 0.000 0.220 460 G C 1.333 176.192 174.900 -0.069 0.000 1.121 460 G CA 0.782 45.814 45.100 -0.113 0.000 0.758 460 G HN 0.329 nan 8.290 nan 0.000 0.559 461 Q N -0.870 118.900 119.800 -0.050 0.000 2.282 461 Q HA 0.270 4.634 4.340 0.039 0.000 0.206 461 Q C 1.584 177.598 176.000 0.024 0.000 0.878 461 Q CA 0.205 56.004 55.803 -0.007 0.000 0.944 461 Q CB 0.669 29.412 28.738 0.008 0.000 1.100 461 Q HN 0.435 nan 8.270 nan 0.000 0.509 462 G N 2.588 111.409 108.800 0.035 0.000 2.198 462 G HA2 -0.339 3.644 3.960 0.039 0.000 0.260 462 G HA3 -0.339 3.644 3.960 0.039 0.000 0.260 462 G C -0.021 174.983 174.900 0.174 0.000 1.025 462 G CA 0.476 45.656 45.100 0.132 0.000 0.769 462 G HN 0.283 nan 8.290 nan 0.000 0.507 463 R N 0.941 121.544 120.500 0.172 0.000 2.390 463 R HA 0.445 4.809 4.340 0.039 0.000 0.291 463 R C -1.915 174.500 176.300 0.191 0.000 1.070 463 R CA -1.621 54.562 56.100 0.140 0.000 1.014 463 R CB 0.914 31.271 30.300 0.095 0.000 1.007 463 R HN 0.131 nan 8.270 nan 0.000 0.466 464 P HA -0.008 nan 4.420 nan 0.000 0.271 464 P C 0.368 177.682 177.300 0.024 0.000 1.216 464 P CA 0.068 63.170 63.100 0.004 0.000 0.776 464 P CB 0.810 32.500 31.700 -0.018 0.000 0.881 465 L N 1.362 122.562 121.223 -0.038 0.000 2.095 465 L HA 0.060 4.424 4.340 0.039 0.000 0.204 465 L C 1.177 178.040 176.870 -0.012 0.000 1.080 465 L CA 1.131 55.974 54.840 0.005 0.000 0.759 465 L CB -0.361 41.691 42.059 -0.011 0.000 0.914 465 L HN 0.317 nan 8.230 nan 0.000 0.439 466 L N -0.481 120.717 121.223 -0.042 0.000 2.333 466 L HA 0.361 4.725 4.340 0.039 0.000 0.269 466 L C -0.640 176.214 176.870 -0.027 0.000 1.010 466 L CA -0.844 53.977 54.840 -0.031 0.000 0.818 466 L CB 1.692 43.726 42.059 -0.042 0.000 1.306 466 L HN -0.027 nan 8.230 nan 0.000 0.430 467 N N 0.512 119.202 118.700 -0.017 0.000 2.472 467 N HA 0.271 5.035 4.740 0.039 0.000 0.277 467 N C -0.377 175.122 175.510 -0.018 0.000 1.081 467 N CA -0.150 52.891 53.050 -0.014 0.000 0.973 467 N CB 1.501 39.984 38.487 -0.007 0.000 1.105 467 N HN 0.504 nan 8.380 nan 0.000 0.470 468 S N 0.000 115.689 115.700 -0.018 0.000 2.498 468 S HA 0.000 4.494 4.470 0.039 0.000 0.327 468 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 468 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517