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 3a8x_1_B DATA FIRST_RESID 236 DATA SEQUENCE AMDPLGLQDF DLLRVIGRGS YAKVLLVRLK KTDRIYAMKV VKKELVXXXX DATA SEQUENCE DIDWVQTEKH VFEQASNHPF LVGLHSCFQT ESRLFFVIEY VNGGDLMFHM DATA SEQUENCE QRQRKLPEEH ARFYSAEISL ALNYLHERGI IYRDLKLDNV LLDSEGHIKL DATA SEQUENCE TDYGMCKEGL RPGDTTSXFC GTPNYIAPEI LRGEDYGFSV DWWALGVLMF DATA SEQUENCE EMMAGRSPFD IVXXXXXXXX XTEDYLFQVI LEKQIRIPRS LSVKAASVLK DATA SEQUENCE SFLNKDPKER LGCHPQTGFA DIQGHPFFRN VDWDMMEQKQ VVPPFKPNIS DATA SEQUENCE GEFGLDNFDS QFTNEPVQLX PDDDDIVRKI DQSEFEGFEY INPL 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 236 A HA 0.000 nan 4.320 nan 0.000 0.244 236 A C 0.000 177.549 177.584 -0.058 0.000 1.274 236 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 236 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 237 M N 1.564 121.133 119.600 -0.051 0.000 2.785 237 M HA 0.250 4.733 4.480 0.005 0.000 0.374 237 M C -1.074 175.195 176.300 -0.053 0.000 1.221 237 M CA -0.265 55.004 55.300 -0.051 0.000 0.912 237 M CB 0.207 32.782 32.600 -0.042 0.000 1.355 237 M HN 0.490 nan 8.290 nan 0.000 0.513 238 D N 2.146 122.511 120.400 -0.058 0.000 2.360 238 D HA 0.278 4.921 4.640 0.005 0.000 0.242 238 D C -2.012 174.248 176.300 -0.066 0.000 1.184 238 D CA -0.803 53.164 54.000 -0.056 0.000 0.930 238 D CB 0.434 41.200 40.800 -0.058 0.000 1.161 238 D HN 0.042 nan 8.370 nan 0.000 0.447 239 P HA 0.072 nan 4.420 nan 0.000 0.267 239 P C -0.042 177.208 177.300 -0.084 0.000 1.200 239 P CA -0.180 62.885 63.100 -0.059 0.000 0.772 239 P CB 0.496 32.177 31.700 -0.033 0.000 0.855 240 L N 1.495 122.667 121.223 -0.084 0.000 2.525 240 L HA 0.307 4.650 4.340 0.005 0.000 0.278 240 L C 1.222 177.915 176.870 -0.295 0.000 1.218 240 L CA 0.704 55.457 54.840 -0.144 0.000 0.878 240 L CB -0.262 41.790 42.059 -0.012 0.000 1.127 240 L HN 0.582 nan 8.230 nan 0.000 0.492 241 G N 1.595 110.086 108.800 -0.515 0.000 2.921 241 G HA2 0.368 4.331 3.960 0.005 0.000 0.291 241 G HA3 0.368 4.331 3.960 0.005 0.000 0.291 241 G C -0.020 174.272 174.900 -1.013 0.000 1.370 241 G CA -0.723 43.857 45.100 -0.866 0.000 0.847 241 G HN 0.457 nan 8.290 nan 0.000 0.532 242 L N 0.423 121.146 121.223 -0.833 0.000 2.079 242 L HA -0.115 4.228 4.340 0.005 0.000 0.210 242 L C 3.007 179.758 176.870 -0.200 0.000 1.081 242 L CA 2.779 57.331 54.840 -0.482 0.000 0.752 242 L CB -0.606 41.224 42.059 -0.383 0.000 0.896 242 L HN 0.701 nan 8.230 nan 0.000 0.433 243 Q N -1.391 118.288 119.800 -0.201 0.000 2.308 243 Q HA -0.237 4.106 4.340 0.005 0.000 0.209 243 Q C 0.852 176.761 176.000 -0.151 0.000 0.985 243 Q CA 1.817 57.539 55.803 -0.135 0.000 0.881 243 Q CB -0.828 27.834 28.738 -0.127 0.000 0.917 243 Q HN 0.565 nan 8.270 nan 0.000 0.443 244 D N -0.352 119.913 120.400 -0.224 0.000 2.340 244 D HA 0.137 4.780 4.640 0.005 0.000 0.220 244 D C -0.496 175.480 176.300 -0.540 0.000 1.039 244 D CA 0.233 54.010 54.000 -0.372 0.000 0.866 244 D CB 0.003 40.512 40.800 -0.485 0.000 0.913 244 D HN 0.137 nan 8.370 nan 0.000 0.523 245 F N 0.914 120.768 119.950 -0.160 0.000 2.508 245 F HA 0.262 4.792 4.527 0.005 0.000 0.325 245 F C 0.539 176.293 175.800 -0.077 0.000 1.090 245 F CA -1.079 56.863 58.000 -0.096 0.000 0.945 245 F CB 1.531 40.488 39.000 -0.073 0.000 1.156 245 F HN -0.390 nan 8.300 nan 0.000 0.463 246 D N 3.049 123.511 120.400 0.103 0.000 2.225 246 D HA 0.342 4.985 4.640 0.005 0.000 0.248 246 D C -0.330 175.999 176.300 0.048 0.000 1.096 246 D CA -0.164 53.867 54.000 0.051 0.000 0.863 246 D CB 1.497 42.306 40.800 0.015 0.000 1.156 246 D HN 0.298 nan 8.370 nan 0.000 0.450 247 L N 3.229 124.464 121.223 0.019 0.000 2.319 247 L HA 0.232 4.575 4.340 0.005 0.000 0.280 247 L C 1.412 178.244 176.870 -0.063 0.000 1.099 247 L CA -0.314 54.516 54.840 -0.018 0.000 0.828 247 L CB 0.955 43.014 42.059 -0.001 0.000 1.150 247 L HN 0.289 nan 8.230 nan 0.000 0.442 248 L N 2.141 123.279 121.223 -0.142 0.000 2.445 248 L HA 0.283 4.626 4.340 0.005 0.000 0.207 248 L C 0.575 177.343 176.870 -0.170 0.000 1.053 248 L CA 0.197 54.907 54.840 -0.216 0.000 0.841 248 L CB 0.282 42.042 42.059 -0.498 0.000 1.074 248 L HN 0.586 nan 8.230 nan 0.000 0.479 249 R N -1.131 119.265 120.500 -0.173 0.000 2.664 249 R HA 0.421 4.764 4.340 0.005 0.000 0.266 249 R C -1.647 174.586 176.300 -0.112 0.000 1.046 249 R CA -0.410 55.621 56.100 -0.114 0.000 0.885 249 R CB 1.697 31.927 30.300 -0.118 0.000 1.254 249 R HN -0.259 nan 8.270 nan 0.000 0.465 250 V N 5.459 125.340 119.914 -0.056 0.000 2.461 250 V HA 0.274 4.397 4.120 0.005 0.000 0.275 250 V C 1.143 177.191 176.094 -0.076 0.000 1.047 250 V CA 0.090 62.358 62.300 -0.054 0.000 0.955 250 V CB 1.068 32.900 31.823 0.015 0.000 0.988 250 V HN 0.800 nan 8.190 nan 0.000 0.471 251 I N 1.149 121.598 120.570 -0.202 0.000 4.327 251 I HA 0.736 4.909 4.170 0.005 0.000 0.331 251 I C 0.643 176.557 176.117 -0.338 0.000 1.348 251 I CA 0.053 61.126 61.300 -0.377 0.000 1.152 251 I CB 0.941 38.401 38.000 -0.900 0.000 1.151 251 I HN 0.646 nan 8.210 nan 0.000 0.410 252 G N 1.435 109.970 108.800 -0.441 0.000 2.616 252 G HA2 0.616 4.579 3.960 0.005 0.000 0.294 252 G HA3 0.616 4.579 3.960 0.005 0.000 0.294 252 G C -1.708 172.725 174.900 -0.779 0.000 1.489 252 G CA -0.853 43.760 45.100 -0.811 0.000 0.836 252 G HN 0.092 nan 8.290 nan 0.000 0.527 253 R N 0.068 119.957 120.500 -1.019 0.000 2.574 253 R HA 0.648 4.991 4.340 0.005 0.000 0.288 253 R C 0.175 176.298 176.300 -0.294 0.000 1.004 253 R CA -0.675 55.166 56.100 -0.432 0.000 0.895 253 R CB 2.515 32.691 30.300 -0.207 0.000 1.191 253 R HN 0.757 nan 8.270 nan 0.000 0.444 254 G N 0.012 108.704 108.800 -0.179 0.000 2.613 254 G HA2 0.188 4.151 3.960 0.005 0.000 0.303 254 G HA3 0.188 4.151 3.960 0.005 0.000 0.303 254 G C 0.608 175.392 174.900 -0.193 0.000 1.312 254 G CA -0.522 44.485 45.100 -0.154 0.000 1.036 254 G HN 0.484 nan 8.290 nan 0.000 0.513 255 S N -1.157 114.325 115.700 -0.363 0.000 2.387 255 S HA -0.143 4.330 4.470 0.005 0.000 0.230 255 S C 1.572 175.900 174.600 -0.453 0.000 1.035 255 S CA 1.711 59.567 58.200 -0.574 0.000 1.014 255 S CB -0.369 62.161 63.200 -1.116 0.000 0.836 255 S HN 0.574 nan 8.310 nan 0.000 0.466 256 Y N 0.027 120.336 120.300 0.015 0.000 2.444 256 Y HA 0.608 5.161 4.550 0.005 0.000 0.252 256 Y C 0.708 176.637 175.900 0.049 0.000 1.091 256 Y CA -0.179 57.956 58.100 0.057 0.000 1.276 256 Y CB 0.485 39.037 38.460 0.152 0.000 1.170 256 Y HN 0.216 nan 8.280 nan 0.000 0.517 257 A N 0.799 123.681 122.820 0.103 0.000 2.515 257 A HA 0.643 4.966 4.320 0.005 0.000 0.296 257 A C -1.367 176.193 177.584 -0.039 0.000 1.094 257 A CA -0.889 51.170 52.037 0.037 0.000 0.718 257 A CB 1.842 20.866 19.000 0.039 0.000 1.307 257 A HN 0.063 nan 8.150 nan 0.000 0.408 258 K N 0.964 121.330 120.400 -0.056 0.000 2.221 258 K HA 0.669 4.992 4.320 0.005 0.000 0.258 258 K C -1.564 174.983 176.600 -0.088 0.000 0.944 258 K CA -0.421 55.816 56.287 -0.083 0.000 0.823 258 K CB 1.605 34.072 32.500 -0.054 0.000 1.113 258 K HN 0.452 nan 8.250 nan 0.000 0.431 259 V N 5.445 125.280 119.914 -0.132 0.000 2.448 259 V HA 0.451 4.574 4.120 0.005 0.000 0.295 259 V C -0.718 175.295 176.094 -0.135 0.000 1.025 259 V CA -0.934 61.294 62.300 -0.120 0.000 0.859 259 V CB 1.232 32.972 31.823 -0.139 0.000 0.988 259 V HN 0.656 nan 8.190 nan 0.000 0.431 260 L N 4.268 125.430 121.223 -0.102 0.000 2.354 260 L HA 0.546 4.889 4.340 0.005 0.000 0.269 260 L C -0.295 176.471 176.870 -0.173 0.000 1.005 260 L CA -0.435 54.328 54.840 -0.128 0.000 0.819 260 L CB 1.875 43.891 42.059 -0.073 0.000 1.311 260 L HN 0.457 nan 8.230 nan 0.000 0.423 261 L N 3.677 124.741 121.223 -0.266 0.000 2.360 261 L HA 0.522 4.865 4.340 0.005 0.000 0.276 261 L C -0.513 176.183 176.870 -0.290 0.000 1.121 261 L CA -0.217 54.385 54.840 -0.397 0.000 0.845 261 L CB 0.979 42.697 42.059 -0.568 0.000 1.143 261 L HN 0.599 nan 8.230 nan 0.000 0.452 262 V N 2.983 122.767 119.914 -0.217 0.000 3.078 262 V HA 0.634 4.757 4.120 0.005 0.000 0.311 262 V C -0.771 175.342 176.094 0.032 0.000 1.138 262 V CA -1.115 61.153 62.300 -0.052 0.000 1.007 262 V CB 2.036 33.880 31.823 0.034 0.000 1.045 262 V HN 0.866 nan 8.190 nan 0.000 0.432 263 R N 2.530 123.098 120.500 0.114 0.000 2.393 263 R HA 0.573 4.915 4.340 0.005 0.000 0.315 263 R C -1.359 175.034 176.300 0.155 0.000 0.952 263 R CA -0.910 55.257 56.100 0.112 0.000 0.842 263 R CB 1.676 31.988 30.300 0.019 0.000 1.163 263 R HN 0.831 nan 8.270 nan 0.000 0.450 264 L N 5.777 127.072 121.223 0.120 0.000 2.485 264 L HA 0.115 4.458 4.340 0.005 0.000 0.279 264 L C 0.773 177.517 176.870 -0.209 0.000 1.124 264 L CA 0.737 55.378 54.840 -0.332 0.000 0.888 264 L CB 0.500 42.440 42.059 -0.198 0.000 1.217 264 L HN 0.753 nan 8.230 nan 0.000 0.464 265 K N 3.526 123.767 120.400 -0.264 0.000 2.063 265 K HA -0.169 4.154 4.320 0.005 0.000 0.208 265 K C 1.631 178.164 176.600 -0.111 0.000 1.048 265 K CA 1.650 57.851 56.287 -0.143 0.000 0.928 265 K CB 0.024 32.438 32.500 -0.143 0.000 0.713 265 K HN 0.621 nan 8.250 nan 0.000 0.442 266 K N 1.104 121.420 120.400 -0.141 0.000 2.296 266 K HA -0.075 4.248 4.320 0.005 0.000 0.200 266 K C 1.493 178.059 176.600 -0.057 0.000 1.048 266 K CA 1.809 58.040 56.287 -0.094 0.000 0.966 266 K CB 0.115 32.552 32.500 -0.105 0.000 0.754 266 K HN 0.197 nan 8.250 nan 0.000 0.466 267 T N -3.122 111.403 114.554 -0.047 0.000 3.001 267 T HA 0.105 4.458 4.350 0.005 0.000 0.251 267 T C 0.210 174.913 174.700 0.006 0.000 1.040 267 T CA 0.455 62.553 62.100 -0.003 0.000 0.985 267 T CB -0.043 68.847 68.868 0.038 0.000 1.011 267 T HN 0.255 nan 8.240 nan 0.000 0.509 268 D N 0.621 121.018 120.400 -0.005 0.000 3.079 268 D HA -0.144 4.499 4.640 0.005 0.000 0.214 268 D C -0.088 176.217 176.300 0.008 0.000 1.145 268 D CA 0.660 54.663 54.000 0.006 0.000 0.958 268 D CB -0.853 39.953 40.800 0.010 0.000 1.117 268 D HN 0.580 nan 8.370 nan 0.000 0.416 269 R N 0.415 120.919 120.500 0.008 0.000 2.457 269 R HA 0.615 4.958 4.340 0.005 0.000 0.284 269 R C 0.694 176.877 176.300 -0.195 0.000 1.024 269 R CA -0.645 55.401 56.100 -0.091 0.000 1.025 269 R CB 1.137 31.382 30.300 -0.092 0.000 1.063 269 R HN 0.343 nan 8.270 nan 0.000 0.493 270 I N -0.714 119.642 120.570 -0.356 0.000 2.498 270 I HA 0.519 4.692 4.170 0.005 0.000 0.301 270 I C -1.178 174.542 176.117 -0.663 0.000 0.984 270 I CA -0.841 60.254 61.300 -0.342 0.000 1.204 270 I CB 1.145 39.010 38.000 -0.224 0.000 1.362 270 I HN 0.467 nan 8.210 nan 0.000 0.471 271 Y N 3.163 123.427 120.300 -0.059 0.000 2.609 271 Y HA 0.722 5.275 4.550 0.005 0.000 0.342 271 Y C 0.216 176.066 175.900 -0.083 0.000 1.058 271 Y CA -0.986 57.109 58.100 -0.008 0.000 1.055 271 Y CB 1.797 40.242 38.460 -0.025 0.000 1.292 271 Y HN 0.815 nan 8.280 nan 0.000 0.476 272 A N 1.985 124.931 122.820 0.209 0.000 2.322 272 A HA 0.686 5.009 4.320 0.005 0.000 0.269 272 A C -0.682 176.933 177.584 0.052 0.000 1.094 272 A CA -0.469 51.631 52.037 0.105 0.000 0.807 272 A CB 0.457 19.573 19.000 0.192 0.000 1.047 272 A HN 0.796 nan 8.150 nan 0.000 0.487 273 M N 2.273 121.865 119.600 -0.013 0.000 2.067 273 M HA 0.329 4.812 4.480 0.005 0.000 0.286 273 M C -0.679 175.626 176.300 0.007 0.000 0.922 273 M CA -0.301 54.982 55.300 -0.029 0.000 0.937 273 M CB 0.980 33.533 32.600 -0.078 0.000 1.550 273 M HN 0.720 nan 8.290 nan 0.000 0.433 274 K N 3.825 124.246 120.400 0.036 0.000 2.297 274 K HA 0.522 4.845 4.320 0.005 0.000 0.286 274 K C -1.564 175.061 176.600 0.042 0.000 1.053 274 K CA -0.368 55.940 56.287 0.034 0.000 0.940 274 K CB 0.900 33.412 32.500 0.021 0.000 1.019 274 K HN 0.570 nan 8.250 nan 0.000 0.475 275 V N 5.211 125.092 119.914 -0.056 0.000 2.444 275 V HA 0.314 4.437 4.120 0.005 0.000 0.294 275 V C -0.788 175.189 176.094 -0.195 0.000 1.022 275 V CA -0.949 61.204 62.300 -0.245 0.000 0.850 275 V CB 1.657 33.344 31.823 -0.227 0.000 0.992 275 V HN 0.489 nan 8.190 nan 0.000 0.426 276 V N 5.167 124.932 119.914 -0.248 0.000 2.407 276 V HA 0.380 4.503 4.120 0.005 0.000 0.291 276 V C 0.196 176.149 176.094 -0.235 0.000 1.018 276 V CA -1.100 61.121 62.300 -0.132 0.000 0.842 276 V CB 1.709 33.525 31.823 -0.012 0.000 0.996 276 V HN 0.810 nan 8.190 nan 0.000 0.426 277 K N 3.342 123.649 120.400 -0.154 0.000 2.401 277 K HA 0.179 4.502 4.320 0.005 0.000 0.278 277 K C 0.893 177.395 176.600 -0.164 0.000 1.018 277 K CA -0.117 56.070 56.287 -0.165 0.000 0.981 277 K CB 1.063 33.513 32.500 -0.083 0.000 0.933 277 K HN 0.515 nan 8.250 nan 0.000 0.477 278 K N 2.072 122.320 120.400 -0.253 0.000 2.148 278 K HA -0.195 4.128 4.320 0.005 0.000 0.204 278 K C 1.649 178.229 176.600 -0.034 0.000 1.050 278 K CA 1.657 57.765 56.287 -0.299 0.000 0.942 278 K CB 0.089 32.266 32.500 -0.539 0.000 0.724 278 K HN 0.664 nan 8.250 nan 0.000 0.446 279 E N 0.872 121.058 120.200 -0.024 0.000 2.331 279 E HA -0.210 4.143 4.350 0.005 0.000 0.199 279 E C 1.665 178.298 176.600 0.055 0.000 1.008 279 E CA 0.831 57.248 56.400 0.029 0.000 0.843 279 E CB -0.139 29.569 29.700 0.013 0.000 0.761 279 E HN 0.112 nan 8.360 nan 0.000 0.507 280 L N 0.740 121.998 121.223 0.059 0.000 2.492 280 L HA 0.164 4.507 4.340 0.005 0.000 0.223 280 L C 0.292 177.243 176.870 0.135 0.000 1.132 280 L CA 0.391 55.288 54.840 0.094 0.000 0.850 280 L CB 0.617 42.746 42.059 0.117 0.000 0.966 280 L HN 0.019 nan 8.230 nan 0.000 0.454 287 I N 2.585 123.228 120.570 0.121 0.000 2.315 287 I HA -0.201 3.971 4.170 0.005 0.000 0.251 287 I C 1.249 177.403 176.117 0.062 0.000 1.125 287 I CA 1.732 63.065 61.300 0.055 0.000 1.392 287 I CB -0.767 37.212 38.000 -0.034 0.000 1.065 287 I HN 0.267 nan 8.210 nan 0.000 0.424 288 D N -1.055 119.399 120.400 0.090 0.000 2.183 288 D HA -0.228 4.415 4.640 0.005 0.000 0.203 288 D C 1.868 178.252 176.300 0.140 0.000 0.969 288 D CA 0.716 54.773 54.000 0.095 0.000 0.842 288 D CB -0.500 40.355 40.800 0.092 0.000 0.957 288 D HN 0.502 nan 8.370 nan 0.000 0.484 289 W N 2.187 123.495 121.300 0.013 0.000 2.388 289 W HA -0.149 4.514 4.660 0.005 0.000 0.294 289 W C 1.863 178.408 176.519 0.043 0.000 1.212 289 W CA 0.771 58.121 57.345 0.008 0.000 1.271 289 W CB -0.504 28.931 29.460 -0.041 0.000 1.126 289 W HN -0.241 nan 8.180 nan 0.000 0.535 290 V N 1.390 121.103 119.914 -0.334 0.000 2.295 290 V HA -0.337 3.786 4.120 0.005 0.000 0.246 290 V C 2.666 178.672 176.094 -0.147 0.000 1.049 290 V CA 2.274 64.347 62.300 -0.378 0.000 1.024 290 V CB -0.951 30.821 31.823 -0.084 0.000 0.648 290 V HN 0.155 nan 8.190 nan 0.000 0.447 291 Q N -0.078 119.664 119.800 -0.097 0.000 2.135 291 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 291 Q C 2.355 178.223 176.000 -0.220 0.000 0.981 291 Q CA 2.293 57.968 55.803 -0.212 0.000 0.856 291 Q CB -1.085 27.570 28.738 -0.138 0.000 0.902 291 Q HN 0.734 nan 8.270 nan 0.000 0.425 292 T N 1.197 115.730 114.554 -0.034 0.000 2.652 292 T HA -0.159 4.194 4.350 0.005 0.000 0.267 292 T C 1.671 176.385 174.700 0.023 0.000 1.039 292 T CA 1.404 63.546 62.100 0.069 0.000 1.153 292 T CB -0.152 68.807 68.868 0.152 0.000 0.863 292 T HN 0.354 nan 8.240 nan 0.000 0.428 293 E N 1.107 121.259 120.200 -0.081 0.000 2.038 293 E HA -0.150 4.203 4.350 0.005 0.000 0.195 293 E C 2.436 179.139 176.600 0.172 0.000 1.000 293 E CA 1.047 57.433 56.400 -0.024 0.000 0.803 293 E CB -0.167 29.405 29.700 -0.213 0.000 0.750 293 E HN 0.447 nan 8.360 nan 0.000 0.448 294 K N -0.066 120.428 120.400 0.157 0.000 2.044 294 K HA -0.199 4.124 4.320 0.005 0.000 0.210 294 K C 2.178 178.789 176.600 0.018 0.000 1.049 294 K CA 1.389 57.741 56.287 0.107 0.000 0.927 294 K CB -0.199 32.222 32.500 -0.131 0.000 0.713 294 K HN 0.214 nan 8.250 nan 0.000 0.443 295 H N -0.142 118.927 119.070 -0.002 0.000 2.353 295 H HA -0.076 4.483 4.556 0.005 0.000 0.300 295 H C 2.218 177.502 175.328 -0.073 0.000 1.090 295 H CA 1.261 57.281 56.048 -0.048 0.000 1.327 295 H CB -0.356 29.384 29.762 -0.037 0.000 1.383 295 H HN -0.037 nan 8.280 nan 0.000 0.508 296 V N 0.463 120.385 119.914 0.012 0.000 2.358 296 V HA -0.200 3.923 4.120 0.005 0.000 0.246 296 V C 2.307 178.224 176.094 -0.295 0.000 1.047 296 V CA 1.307 63.474 62.300 -0.222 0.000 1.035 296 V CB -0.900 30.683 31.823 -0.401 0.000 0.658 296 V HN 0.219 nan 8.190 nan 0.000 0.452 297 F N 1.050 120.915 119.950 -0.142 0.000 2.147 297 F HA -0.306 4.224 4.527 0.005 0.000 0.301 297 F C 2.544 178.329 175.800 -0.025 0.000 1.084 297 F CA 2.064 60.059 58.000 -0.008 0.000 1.268 297 F CB -0.054 39.009 39.000 0.106 0.000 1.009 297 F HN 0.331 nan 8.300 nan 0.000 0.486 298 E N -0.104 120.166 120.200 0.116 0.000 2.051 298 E HA -0.189 4.164 4.350 0.005 0.000 0.189 298 E C 1.999 178.641 176.600 0.069 0.000 0.979 298 E CA 1.082 57.514 56.400 0.053 0.000 0.803 298 E CB -0.539 29.142 29.700 -0.032 0.000 0.761 298 E HN 0.230 nan 8.360 nan 0.000 0.451 299 Q N 0.230 120.041 119.800 0.018 0.000 2.152 299 Q HA -0.183 4.160 4.340 0.005 0.000 0.206 299 Q C 2.206 178.269 176.000 0.105 0.000 0.985 299 Q CA 1.856 57.660 55.803 0.001 0.000 0.863 299 Q CB -0.422 28.259 28.738 -0.094 0.000 0.904 299 Q HN 0.512 nan 8.270 nan 0.000 0.422 300 A N 0.124 122.995 122.820 0.084 0.000 1.970 300 A HA -0.010 4.313 4.320 0.005 0.000 0.216 300 A C 2.028 179.728 177.584 0.193 0.000 1.170 300 A CA 0.771 52.900 52.037 0.153 0.000 0.645 300 A CB -0.059 18.942 19.000 0.002 0.000 0.816 300 A HN 0.202 nan 8.150 nan 0.000 0.447 301 S N -0.092 115.722 115.700 0.189 0.000 2.851 301 S HA 0.029 4.502 4.470 0.005 0.000 0.227 301 S C 1.040 175.733 174.600 0.156 0.000 0.958 301 S CA 0.669 58.993 58.200 0.207 0.000 0.990 301 S CB -0.582 62.761 63.200 0.238 0.000 0.790 301 S HN 0.744 nan 8.310 nan 0.000 0.509 302 N N 0.229 118.998 118.700 0.116 0.000 2.419 302 N HA 0.008 4.751 4.740 0.005 0.000 0.216 302 N C 0.376 175.859 175.510 -0.046 0.000 1.118 302 N CA -0.211 52.866 53.050 0.044 0.000 0.850 302 N CB 0.189 38.692 38.487 0.027 0.000 1.292 302 N HN 0.311 nan 8.380 nan 0.000 0.467 303 H N 2.250 121.200 119.070 -0.200 0.000 3.152 303 H HA -0.025 4.534 4.556 0.005 0.000 0.319 303 H C -1.636 173.486 175.328 -0.342 0.000 0.994 303 H CA -0.176 55.618 56.048 -0.422 0.000 1.370 303 H CB 1.232 30.582 29.762 -0.687 0.000 1.322 303 H HN 0.284 nan 8.280 nan 0.000 0.590 304 P HA -0.076 nan 4.420 nan 0.000 0.229 304 P C 0.207 177.254 177.300 -0.420 0.000 1.160 304 P CA 0.918 63.610 63.100 -0.681 0.000 0.777 304 P CB 0.179 31.188 31.700 -1.152 0.000 0.814 305 F N -0.580 119.468 119.950 0.162 0.000 2.735 305 F HA 0.394 4.924 4.527 0.005 0.000 0.304 305 F C 0.727 176.613 175.800 0.143 0.000 1.119 305 F CA -0.726 57.378 58.000 0.173 0.000 1.280 305 F CB -0.142 38.964 39.000 0.177 0.000 0.994 305 F HN -0.249 nan 8.300 nan 0.000 0.520 306 L N -0.094 121.288 121.223 0.266 0.000 2.401 306 L HA 0.539 4.882 4.340 0.005 0.000 0.266 306 L C -0.486 176.539 176.870 0.259 0.000 0.991 306 L CA -1.194 53.772 54.840 0.209 0.000 0.818 306 L CB 2.729 44.856 42.059 0.112 0.000 1.321 306 L HN -0.383 nan 8.230 nan 0.000 0.413 307 V N 1.957 122.056 119.914 0.309 0.000 2.479 307 V HA 0.273 4.396 4.120 0.005 0.000 0.281 307 V C 0.887 177.283 176.094 0.502 0.000 1.031 307 V CA -0.051 62.452 62.300 0.338 0.000 1.038 307 V CB 0.813 32.799 31.823 0.272 0.000 0.981 307 V HN 0.866 nan 8.190 nan 0.000 0.478 308 G N 4.223 113.265 108.800 0.403 0.000 2.451 308 G HA2 0.552 4.515 3.960 0.005 0.000 0.303 308 G HA3 0.552 4.515 3.960 0.005 0.000 0.303 308 G C -0.810 174.312 174.900 0.371 0.000 1.166 308 G CA -0.737 44.606 45.100 0.405 0.000 0.884 308 G HN 0.634 nan 8.290 nan 0.000 0.514 309 L N 1.472 122.875 121.223 0.299 0.000 2.264 309 L HA 0.278 4.621 4.340 0.005 0.000 0.289 309 L C 1.265 178.240 176.870 0.175 0.000 1.044 309 L CA -0.861 54.015 54.840 0.061 0.000 0.807 309 L CB 1.379 43.417 42.059 -0.035 0.000 1.192 309 L HN 0.872 nan 8.230 nan 0.000 0.425 310 H N 3.500 122.583 119.070 0.021 0.000 2.329 310 H HA 0.074 4.633 4.556 0.005 0.000 0.306 310 H C 0.023 175.333 175.328 -0.030 0.000 1.062 310 H CA 1.006 57.041 56.048 -0.023 0.000 1.364 310 H CB 0.817 30.444 29.762 -0.225 0.000 1.409 310 H HN 0.647 nan 8.280 nan 0.000 0.519 311 S N -0.976 114.749 115.700 0.043 0.000 2.587 311 S HA 0.502 4.975 4.470 0.005 0.000 0.269 311 S C -1.312 173.244 174.600 -0.073 0.000 1.154 311 S CA -0.879 57.327 58.200 0.010 0.000 0.824 311 S CB 1.777 65.047 63.200 0.116 0.000 1.118 311 S HN 0.287 nan 8.310 nan 0.000 0.462 312 C N 1.776 120.991 119.300 -0.141 0.000 2.634 312 C HA 1.023 5.486 4.460 0.005 0.000 0.313 312 C C -0.860 174.038 174.990 -0.152 0.000 1.198 312 C CA -0.619 58.109 59.018 -0.484 0.000 1.605 312 C CB 0.247 27.367 27.740 -1.033 0.000 2.196 312 C HN 0.962 nan 8.230 nan 0.000 0.486 313 F N 0.082 120.094 119.950 0.103 0.000 2.877 313 F HA 0.729 5.259 4.527 0.005 0.000 0.319 313 F C -1.126 174.923 175.800 0.414 0.000 1.174 313 F CA -0.969 57.160 58.000 0.214 0.000 0.903 313 F CB 1.022 40.059 39.000 0.061 0.000 1.357 313 F HN 0.610 nan 8.300 nan 0.000 0.472 314 Q N 0.338 120.483 119.800 0.574 0.000 2.416 314 Q HA 0.748 5.091 4.340 0.005 0.000 0.281 314 Q C -1.591 174.605 176.000 0.328 0.000 1.067 314 Q CA -0.778 55.248 55.803 0.372 0.000 0.809 314 Q CB 2.868 31.663 28.738 0.094 0.000 1.418 314 Q HN 0.954 nan 8.270 nan 0.000 0.411 315 T N -2.646 112.092 114.554 0.308 0.000 2.841 315 T HA 0.304 4.657 4.350 0.005 0.000 0.276 315 T C 0.754 175.485 174.700 0.052 0.000 1.003 315 T CA -0.383 61.827 62.100 0.183 0.000 0.995 315 T CB 1.416 70.435 68.868 0.252 0.000 1.260 315 T HN 0.804 nan 8.240 nan 0.000 0.581 316 E N 0.077 120.299 120.200 0.035 0.000 2.160 316 E HA -0.164 4.189 4.350 0.005 0.000 0.195 316 E C 1.834 178.401 176.600 -0.055 0.000 0.991 316 E CA 1.603 58.002 56.400 -0.002 0.000 0.810 316 E CB -0.086 29.622 29.700 0.013 0.000 0.742 316 E HN 0.704 nan 8.360 nan 0.000 0.466 317 S N -1.221 114.447 115.700 -0.053 0.000 2.512 317 S HA 0.229 4.702 4.470 0.005 0.000 0.216 317 S C 0.603 175.079 174.600 -0.207 0.000 1.006 317 S CA -0.614 57.524 58.200 -0.103 0.000 0.915 317 S CB 0.556 63.727 63.200 -0.049 0.000 0.824 317 S HN -0.009 nan 8.310 nan 0.000 0.497 318 R N 0.133 120.494 120.500 -0.231 0.000 2.771 318 R HA 0.654 4.997 4.340 0.005 0.000 0.274 318 R C -1.507 174.450 176.300 -0.572 0.000 0.987 318 R CA -0.668 55.169 56.100 -0.439 0.000 0.908 318 R CB 1.795 31.765 30.300 -0.549 0.000 1.213 318 R HN 0.198 nan 8.270 nan 0.000 0.468 319 L N 2.379 123.147 121.223 -0.759 0.000 2.325 319 L HA 0.584 4.927 4.340 0.005 0.000 0.278 319 L C -0.955 175.442 176.870 -0.788 0.000 1.023 319 L CA -0.594 53.779 54.840 -0.777 0.000 0.811 319 L CB 0.950 42.461 42.059 -0.915 0.000 1.249 319 L HN 0.434 nan 8.230 nan 0.000 0.431 320 F N 1.644 121.373 119.950 -0.368 0.000 2.507 320 F HA 0.494 5.024 4.527 0.005 0.000 0.325 320 F C -0.550 174.878 175.800 -0.620 0.000 1.116 320 F CA -0.475 57.240 58.000 -0.475 0.000 0.930 320 F CB 1.580 40.033 39.000 -0.910 0.000 1.146 320 F HN 0.117 nan 8.300 nan 0.000 0.447 321 F N 2.815 122.649 119.950 -0.194 0.000 2.375 321 F HA 0.496 5.025 4.527 0.005 0.000 0.361 321 F C -0.287 175.344 175.800 -0.281 0.000 1.117 321 F CA -1.237 56.599 58.000 -0.275 0.000 1.037 321 F CB 1.198 40.017 39.000 -0.301 0.000 1.192 321 F HN 0.030 nan 8.300 nan 0.000 0.452 322 V N 5.864 125.677 119.914 -0.168 0.000 2.432 322 V HA 0.433 4.556 4.120 0.005 0.000 0.271 322 V C 0.337 176.410 176.094 -0.036 0.000 1.046 322 V CA -0.410 61.807 62.300 -0.139 0.000 0.945 322 V CB 0.467 32.169 31.823 -0.202 0.000 0.992 322 V HN 0.664 nan 8.190 nan 0.000 0.471 323 I N 0.793 121.395 120.570 0.054 0.000 3.145 323 I HA 0.674 4.847 4.170 0.005 0.000 0.313 323 I C -0.132 176.166 176.117 0.302 0.000 1.122 323 I CA -1.210 60.172 61.300 0.136 0.000 0.987 323 I CB 2.118 40.170 38.000 0.086 0.000 1.236 323 I HN 0.401 nan 8.210 nan 0.000 0.453 324 E N 1.658 122.051 120.200 0.322 0.000 2.452 324 E HA -0.056 4.297 4.350 0.005 0.000 0.261 324 E C -1.459 175.335 176.600 0.322 0.000 0.987 324 E CA 0.141 56.739 56.400 0.330 0.000 0.926 324 E CB 0.450 30.309 29.700 0.265 0.000 0.934 324 E HN 0.446 nan 8.360 nan 0.000 0.452 325 Y N 3.768 124.156 120.300 0.147 0.000 2.486 325 Y HA 0.191 4.744 4.550 0.005 0.000 0.348 325 Y C -0.865 175.133 175.900 0.163 0.000 1.000 325 Y CA -0.634 57.546 58.100 0.133 0.000 1.253 325 Y CB 0.285 38.787 38.460 0.070 0.000 1.140 325 Y HN 0.133 nan 8.280 nan 0.000 0.526 326 V N 7.920 127.834 119.914 -0.001 0.000 2.350 326 V HA 0.228 4.351 4.120 0.005 0.000 0.285 326 V C -0.096 175.888 176.094 -0.182 0.000 1.014 326 V CA -0.689 61.565 62.300 -0.076 0.000 0.831 326 V CB 1.138 32.995 31.823 0.058 0.000 1.000 326 V HN 0.841 nan 8.190 nan 0.000 0.433 327 N N 3.177 121.664 118.700 -0.355 0.000 2.299 327 N HA 0.135 4.878 4.740 0.005 0.000 0.246 327 N C 0.993 176.284 175.510 -0.364 0.000 1.254 327 N CA 0.323 53.090 53.050 -0.472 0.000 0.879 327 N CB 1.165 39.306 38.487 -0.577 0.000 1.214 327 N HN 0.571 nan 8.380 nan 0.000 0.510 328 G N -0.686 107.977 108.800 -0.227 0.000 3.042 328 G HA2 0.488 4.451 3.960 0.005 0.000 0.212 328 G HA3 0.488 4.451 3.960 0.005 0.000 0.212 328 G C 0.752 175.586 174.900 -0.111 0.000 1.166 328 G CA 0.206 45.229 45.100 -0.129 0.000 0.767 328 G HN 0.697 nan 8.290 nan 0.000 0.546 329 G N 0.312 108.972 108.800 -0.233 0.000 2.512 329 G HA2 0.196 4.159 3.960 0.005 0.000 0.210 329 G HA3 0.196 4.159 3.960 0.005 0.000 0.210 329 G C -0.761 174.099 174.900 -0.065 0.000 1.295 329 G CA 0.054 45.042 45.100 -0.187 0.000 0.934 329 G HN 1.063 nan 8.290 nan 0.000 0.554 330 D N -1.733 118.680 120.400 0.022 0.000 2.552 330 D HA 0.622 5.265 4.640 0.005 0.000 0.239 330 D C 1.316 177.666 176.300 0.083 0.000 1.139 330 D CA -0.783 53.242 54.000 0.042 0.000 0.914 330 D CB 0.861 41.691 40.800 0.050 0.000 1.461 330 D HN 0.477 nan 8.370 nan 0.000 0.462 331 L N -0.205 121.032 121.223 0.022 0.000 2.201 331 L HA -0.080 4.263 4.340 0.005 0.000 0.212 331 L C 2.204 179.125 176.870 0.084 0.000 1.105 331 L CA 0.941 55.787 54.840 0.009 0.000 0.775 331 L CB -0.360 41.658 42.059 -0.068 0.000 0.913 331 L HN 0.586 nan 8.230 nan 0.000 0.440 332 M N -0.269 119.394 119.600 0.105 0.000 2.067 332 M HA -0.270 4.213 4.480 0.005 0.000 0.260 332 M C 2.080 178.463 176.300 0.139 0.000 1.069 332 M CA 1.990 57.361 55.300 0.118 0.000 1.117 332 M CB -0.554 32.123 32.600 0.129 0.000 1.334 332 M HN 0.095 nan 8.290 nan 0.000 0.407 333 F N -0.215 119.758 119.950 0.039 0.000 2.134 333 F HA -0.211 4.319 4.527 0.005 0.000 0.299 333 F C 2.414 178.236 175.800 0.036 0.000 1.097 333 F CA 2.404 60.426 58.000 0.036 0.000 1.264 333 F CB -0.785 38.239 39.000 0.041 0.000 1.001 333 F HN 0.427 nan 8.300 nan 0.000 0.479 334 H N -0.511 118.577 119.070 0.030 0.000 2.352 334 H HA -0.196 4.363 4.556 0.005 0.000 0.299 334 H C 2.159 177.373 175.328 -0.190 0.000 1.097 334 H CA 2.389 58.357 56.048 -0.133 0.000 1.311 334 H CB -0.110 29.562 29.762 -0.150 0.000 1.377 334 H HN 0.088 nan 8.280 nan 0.000 0.504 335 M N 0.245 119.785 119.600 -0.100 0.000 2.175 335 M HA -0.135 4.348 4.480 0.005 0.000 0.264 335 M C 2.142 178.327 176.300 -0.192 0.000 1.063 335 M CA 1.438 56.648 55.300 -0.149 0.000 1.119 335 M CB -0.871 31.706 32.600 -0.038 0.000 1.377 335 M HN 0.465 nan 8.290 nan 0.000 0.415 336 Q N -0.827 118.855 119.800 -0.197 0.000 2.124 336 Q HA -0.208 4.135 4.340 0.005 0.000 0.202 336 Q C 2.159 177.996 176.000 -0.271 0.000 0.977 336 Q CA 1.573 57.247 55.803 -0.214 0.000 0.850 336 Q CB -0.135 28.460 28.738 -0.238 0.000 0.901 336 Q HN 0.346 nan 8.270 nan 0.000 0.429 337 R N 0.270 120.548 120.500 -0.369 0.000 2.055 337 R HA -0.077 4.266 4.340 0.005 0.000 0.226 337 R C 2.003 178.124 176.300 -0.297 0.000 1.135 337 R CA 1.321 57.219 56.100 -0.336 0.000 0.959 337 R CB 0.043 30.122 30.300 -0.370 0.000 0.854 337 R HN 0.093 nan 8.270 nan 0.000 0.431 338 Q N 0.205 119.767 119.800 -0.396 0.000 2.311 338 Q HA 0.052 4.395 4.340 0.005 0.000 0.203 338 Q C 0.567 176.424 176.000 -0.238 0.000 0.954 338 Q CA 0.701 56.285 55.803 -0.364 0.000 0.885 338 Q CB 0.299 28.707 28.738 -0.549 0.000 0.963 338 Q HN 0.333 nan 8.270 nan 0.000 0.471 339 R N -0.430 119.947 120.500 -0.205 0.000 1.656 339 R HA -0.162 4.181 4.340 0.005 0.000 0.093 339 R C 0.695 176.923 176.300 -0.120 0.000 0.929 339 R CA 2.024 58.040 56.100 -0.140 0.000 1.941 339 R CB -1.285 28.943 30.300 -0.121 0.000 0.482 339 R HN 0.357 nan 8.270 nan 0.000 0.706 340 K N 0.775 121.095 120.400 -0.133 0.000 2.572 340 K HA 0.454 4.777 4.320 0.005 0.000 0.263 340 K C -1.217 175.311 176.600 -0.121 0.000 0.932 340 K CA -0.549 55.672 56.287 -0.109 0.000 0.838 340 K CB 1.506 33.945 32.500 -0.102 0.000 1.366 340 K HN 0.042 nan 8.250 nan 0.000 0.425 341 L N 3.678 124.855 121.223 -0.076 0.000 2.325 341 L HA 0.481 4.824 4.340 0.005 0.000 0.279 341 L C -2.089 174.720 176.870 -0.100 0.000 1.054 341 L CA -2.337 52.462 54.840 -0.069 0.000 0.804 341 L CB 1.300 43.421 42.059 0.103 0.000 1.200 341 L HN 0.541 nan 8.230 nan 0.000 0.436 342 P HA -0.040 nan 4.420 nan 0.000 0.266 342 P C 0.499 177.788 177.300 -0.019 0.000 1.195 342 P CA -0.008 62.989 63.100 -0.173 0.000 0.768 342 P CB 0.620 32.116 31.700 -0.341 0.000 0.838 343 E N 1.880 122.087 120.200 0.012 0.000 2.097 343 E HA -0.312 4.041 4.350 0.005 0.000 0.196 343 E C 1.011 177.655 176.600 0.073 0.000 1.000 343 E CA 1.640 58.092 56.400 0.087 0.000 0.804 343 E CB -0.001 29.730 29.700 0.052 0.000 0.740 343 E HN 0.397 nan 8.360 nan 0.000 0.454 344 E N -0.147 120.071 120.200 0.029 0.000 2.085 344 E HA -0.189 4.164 4.350 0.005 0.000 0.194 344 E C 1.966 178.642 176.600 0.127 0.000 0.994 344 E CA 1.634 58.054 56.400 0.033 0.000 0.801 344 E CB -0.328 29.399 29.700 0.046 0.000 0.743 344 E HN 0.539 nan 8.360 nan 0.000 0.453 345 H N -0.668 118.388 119.070 -0.023 0.000 2.326 345 H HA 0.013 4.572 4.556 0.005 0.000 0.301 345 H C 2.004 177.365 175.328 0.056 0.000 1.081 345 H CA 0.785 56.803 56.048 -0.050 0.000 1.334 345 H CB 0.024 29.817 29.762 0.052 0.000 1.385 345 H HN 0.232 nan 8.280 nan 0.000 0.504 346 A N 1.329 124.346 122.820 0.329 0.000 1.969 346 A HA -0.165 4.158 4.320 0.005 0.000 0.218 346 A C 2.340 180.167 177.584 0.405 0.000 1.169 346 A CA 1.140 53.402 52.037 0.376 0.000 0.635 346 A CB -0.466 18.710 19.000 0.295 0.000 0.810 346 A HN 0.283 nan 8.150 nan 0.000 0.445 347 R N -1.614 119.099 120.500 0.356 0.000 2.066 347 R HA -0.142 4.201 4.340 0.005 0.000 0.232 347 R C 1.967 178.441 176.300 0.289 0.000 1.131 347 R CA 1.754 58.063 56.100 0.348 0.000 0.955 347 R CB -0.455 29.768 30.300 -0.128 0.000 0.851 347 R HN 0.498 nan 8.270 nan 0.000 0.432 348 F N 0.576 120.500 119.950 -0.043 0.000 2.046 348 F HA -0.290 4.240 4.527 0.005 0.000 0.297 348 F C 1.722 177.457 175.800 -0.108 0.000 1.123 348 F CA 1.756 59.644 58.000 -0.187 0.000 1.199 348 F CB -0.571 38.167 39.000 -0.437 0.000 0.972 348 F HN 0.022 nan 8.300 nan 0.000 0.474 349 Y N 0.628 121.074 120.300 0.243 0.000 2.165 349 Y HA -0.230 4.323 4.550 0.005 0.000 0.286 349 Y C 3.057 178.992 175.900 0.058 0.000 1.155 349 Y CA 1.389 59.549 58.100 0.100 0.000 1.164 349 Y CB -1.636 36.935 38.460 0.184 0.000 0.978 349 Y HN 0.253 nan 8.280 nan 0.000 0.513 350 S N -0.449 115.464 115.700 0.356 0.000 2.428 350 S HA -0.072 4.401 4.470 0.005 0.000 0.230 350 S C 2.176 177.006 174.600 0.384 0.000 1.014 350 S CA 0.601 59.037 58.200 0.392 0.000 0.957 350 S CB -0.642 62.870 63.200 0.519 0.000 0.784 350 S HN 0.336 nan 8.310 nan 0.000 0.499 351 A N 2.254 125.241 122.820 0.278 0.000 1.854 351 A HA -0.028 4.295 4.320 0.005 0.000 0.214 351 A C 2.207 179.836 177.584 0.075 0.000 1.192 351 A CA 1.305 53.403 52.037 0.102 0.000 0.611 351 A CB -0.699 18.123 19.000 -0.297 0.000 0.832 351 A HN 0.631 nan 8.150 nan 0.000 0.442 352 E N -0.139 119.903 120.200 -0.263 0.000 2.085 352 E HA -0.187 4.166 4.350 0.005 0.000 0.194 352 E C 1.941 178.439 176.600 -0.171 0.000 0.994 352 E CA 1.387 57.442 56.400 -0.574 0.000 0.801 352 E CB -0.381 28.623 29.700 -1.160 0.000 0.743 352 E HN 0.713 nan 8.360 nan 0.000 0.453 353 I N 1.066 121.625 120.570 -0.018 0.000 2.252 353 I HA -0.239 3.934 4.170 0.005 0.000 0.245 353 I C 2.511 178.703 176.117 0.124 0.000 1.102 353 I CA 0.716 62.050 61.300 0.056 0.000 1.385 353 I CB -0.278 37.772 38.000 0.084 0.000 1.064 353 I HN -0.027 nan 8.210 nan 0.000 0.414 354 S N 1.153 117.019 115.700 0.278 0.000 2.359 354 S HA -0.193 4.280 4.470 0.005 0.000 0.223 354 S C 2.033 176.882 174.600 0.415 0.000 1.039 354 S CA 1.497 59.991 58.200 0.490 0.000 1.042 354 S CB -0.516 63.018 63.200 0.557 0.000 0.915 354 S HN 0.322 nan 8.310 nan 0.000 0.439 355 L N 0.791 122.259 121.223 0.408 0.000 2.127 355 L HA -0.189 4.154 4.340 0.005 0.000 0.211 355 L C 2.618 179.585 176.870 0.161 0.000 1.089 355 L CA 1.240 56.281 54.840 0.336 0.000 0.757 355 L CB -0.523 41.860 42.059 0.540 0.000 0.899 355 L HN 0.346 nan 8.230 nan 0.000 0.434 356 A N -0.317 122.570 122.820 0.111 0.000 1.874 356 A HA -0.063 4.260 4.320 0.005 0.000 0.214 356 A C 2.202 179.602 177.584 -0.308 0.000 1.189 356 A CA 0.846 52.784 52.037 -0.165 0.000 0.615 356 A CB -0.539 18.427 19.000 -0.057 0.000 0.830 356 A HN 0.290 nan 8.150 nan 0.000 0.443 357 L N -0.183 120.835 121.223 -0.342 0.000 1.989 357 L HA -0.256 4.087 4.340 0.005 0.000 0.211 357 L C 2.553 178.927 176.870 -0.826 0.000 1.071 357 L CA 1.971 56.403 54.840 -0.680 0.000 0.749 357 L CB -0.666 40.865 42.059 -0.879 0.000 0.890 357 L HN 0.545 nan 8.230 nan 0.000 0.431 358 N N -0.801 117.650 118.700 -0.415 0.000 2.223 358 N HA -0.265 4.478 4.740 0.005 0.000 0.185 358 N C 1.845 177.165 175.510 -0.317 0.000 1.016 358 N CA 1.121 53.980 53.050 -0.318 0.000 0.863 358 N CB -0.209 37.918 38.487 -0.601 0.000 0.983 358 N HN 0.294 nan 8.380 nan 0.000 0.429 359 Y N 0.296 120.352 120.300 -0.407 0.000 2.114 359 Y HA -0.130 4.423 4.550 0.004 0.000 0.284 359 Y C 1.835 177.548 175.900 -0.311 0.000 1.143 359 Y CA 1.301 59.197 58.100 -0.339 0.000 1.135 359 Y CB -0.434 37.751 38.460 -0.459 0.000 0.980 359 Y HN 0.056 nan 8.280 nan 0.000 0.499 360 L N 0.151 121.209 121.223 -0.275 0.000 2.043 360 L HA -0.288 4.055 4.340 0.005 0.000 0.212 360 L C 2.389 179.145 176.870 -0.191 0.000 1.075 360 L CA 2.070 56.753 54.840 -0.262 0.000 0.752 360 L CB -1.725 40.190 42.059 -0.240 0.000 0.891 360 L HN 0.448 nan 8.230 nan 0.000 0.432 361 H N -0.156 118.691 119.070 -0.370 0.000 2.293 361 H HA -0.147 4.412 4.556 0.004 0.000 0.300 361 H C 1.451 176.400 175.328 -0.632 0.000 1.082 361 H CA 1.026 56.629 56.048 -0.743 0.000 1.308 361 H CB 0.165 29.352 29.762 -0.958 0.000 1.375 361 H HN 0.496 nan 8.280 nan 0.000 0.495 362 E N 1.078 121.097 120.200 -0.302 0.000 2.335 362 E HA -0.025 4.328 4.350 0.005 0.000 0.191 362 E C 0.747 177.225 176.600 -0.204 0.000 1.150 362 E CA 0.156 56.425 56.400 -0.218 0.000 1.001 362 E CB 0.215 29.798 29.700 -0.194 0.000 1.127 362 E HN 0.317 nan 8.360 nan 0.000 0.462 363 R N -0.508 119.881 120.500 -0.185 0.000 2.592 363 R HA 0.178 4.521 4.340 0.005 0.000 0.439 363 R C 0.448 176.725 176.300 -0.038 0.000 0.995 363 R CA 0.365 56.372 56.100 -0.155 0.000 1.141 363 R CB 1.151 31.284 30.300 -0.279 0.000 1.495 363 R HN 0.336 nan 8.270 nan 0.000 0.579 364 G N 1.250 110.106 108.800 0.093 0.000 2.147 364 G HA2 -0.267 3.696 3.960 0.005 0.000 0.244 364 G HA3 -0.267 3.696 3.960 0.005 0.000 0.244 364 G C -0.070 174.955 174.900 0.210 0.000 1.005 364 G CA 0.079 45.294 45.100 0.191 0.000 0.713 364 G HN 0.251 nan 8.290 nan 0.000 0.515 365 I N 1.021 121.753 120.570 0.270 0.000 2.410 365 I HA 0.429 4.602 4.170 0.005 0.000 0.286 365 I C 0.476 176.837 176.117 0.405 0.000 1.009 365 I CA -1.049 60.383 61.300 0.220 0.000 1.111 365 I CB 1.514 39.551 38.000 0.063 0.000 1.262 365 I HN 0.014 nan 8.210 nan 0.000 0.443 366 I N 5.989 126.764 120.570 0.340 0.000 2.325 366 I HA 0.074 4.247 4.170 0.005 0.000 0.291 366 I C 0.602 176.891 176.117 0.287 0.000 1.019 366 I CA -0.399 61.117 61.300 0.362 0.000 1.302 366 I CB 0.742 38.875 38.000 0.222 0.000 1.401 366 I HN 0.641 nan 8.210 nan 0.000 0.485 367 Y N 7.193 127.569 120.300 0.127 0.000 2.153 367 Y HA -0.099 4.454 4.550 0.005 0.000 0.289 367 Y C 1.790 177.718 175.900 0.047 0.000 1.127 367 Y CA 1.190 59.323 58.100 0.054 0.000 1.131 367 Y CB 0.061 38.510 38.460 -0.019 0.000 0.995 367 Y HN 0.601 nan 8.280 nan 0.000 0.505 368 R N -0.763 119.707 120.500 -0.051 0.000 3.840 368 R HA -0.220 4.123 4.340 0.005 0.000 0.464 368 R C -0.485 175.632 176.300 -0.306 0.000 0.986 368 R CA 1.196 57.214 56.100 -0.137 0.000 1.305 368 R CB -1.943 28.328 30.300 -0.047 0.000 1.950 368 R HN 0.384 nan 8.270 nan 0.000 0.526 369 D N 0.357 120.361 120.400 -0.660 0.000 2.908 369 D HA 0.161 4.804 4.640 0.005 0.000 0.361 369 D C -1.016 174.887 176.300 -0.662 0.000 1.416 369 D CA -0.372 53.259 54.000 -0.615 0.000 0.796 369 D CB 0.383 40.868 40.800 -0.525 0.000 1.185 369 D HN 0.019 nan 8.370 nan 0.000 0.451 370 L N 2.244 123.206 121.223 -0.435 0.000 2.418 370 L HA 0.324 4.667 4.340 0.005 0.000 0.274 370 L C -0.113 176.443 176.870 -0.523 0.000 1.135 370 L CA 0.638 55.367 54.840 -0.185 0.000 0.870 370 L CB -0.178 41.889 42.059 0.014 0.000 1.154 370 L HN 0.133 nan 8.230 nan 0.000 0.462 371 K N 2.966 123.063 120.400 -0.504 0.000 2.579 371 K HA 0.318 4.641 4.320 0.005 0.000 0.284 371 K C 0.168 176.615 176.600 -0.254 0.000 0.990 371 K CA -0.972 54.808 56.287 -0.846 0.000 0.880 371 K CB 0.742 32.678 32.500 -0.940 0.000 1.488 371 K HN 0.370 nan 8.250 nan 0.000 0.425 372 L N 0.737 121.926 121.223 -0.057 0.000 2.081 372 L HA -0.255 4.088 4.340 0.005 0.000 0.212 372 L C 1.038 177.923 176.870 0.026 0.000 1.080 372 L CA 2.074 56.941 54.840 0.045 0.000 0.754 372 L CB -0.594 41.539 42.059 0.123 0.000 0.893 372 L HN 0.741 nan 8.230 nan 0.000 0.433 373 D N -0.917 119.495 120.400 0.019 0.000 2.269 373 D HA -0.123 4.520 4.640 0.005 0.000 0.208 373 D C 1.569 177.878 176.300 0.014 0.000 0.963 373 D CA 0.599 54.620 54.000 0.035 0.000 0.864 373 D CB -0.123 40.702 40.800 0.042 0.000 0.936 373 D HN 0.200 nan 8.370 nan 0.000 0.505 374 N N -0.069 118.623 118.700 -0.014 0.000 2.280 374 N HA 0.042 4.785 4.740 0.005 0.000 0.192 374 N C -0.685 174.855 175.510 0.049 0.000 1.109 374 N CA 0.124 53.182 53.050 0.014 0.000 0.855 374 N CB 0.896 39.383 38.487 0.000 0.000 0.974 374 N HN 0.019 nan 8.380 nan 0.000 0.482 375 V N 2.757 122.687 119.914 0.026 0.000 2.304 375 V HA 0.309 4.431 4.120 0.005 0.000 0.269 375 V C 0.411 176.511 176.094 0.009 0.000 1.036 375 V CA -0.582 61.730 62.300 0.021 0.000 0.840 375 V CB 0.854 32.676 31.823 -0.002 0.000 1.036 375 V HN 0.013 nan 8.190 nan 0.000 0.466 376 L N 5.238 126.478 121.223 0.029 0.000 2.439 376 L HA 0.535 4.878 4.340 0.005 0.000 0.261 376 L C -0.234 176.650 176.870 0.024 0.000 1.153 376 L CA -0.487 54.367 54.840 0.024 0.000 0.808 376 L CB 0.922 43.008 42.059 0.044 0.000 1.126 376 L HN 0.393 nan 8.230 nan 0.000 0.460 377 L N 1.358 122.584 121.223 0.005 0.000 2.295 377 L HA 0.311 4.654 4.340 0.005 0.000 0.285 377 L C -0.288 176.601 176.870 0.031 0.000 1.035 377 L CA -0.939 53.923 54.840 0.035 0.000 0.806 377 L CB 1.495 43.567 42.059 0.021 0.000 1.214 377 L HN 0.625 nan 8.230 nan 0.000 0.426 378 D N 0.434 120.887 120.400 0.088 0.000 2.411 378 D HA 0.052 4.695 4.640 0.005 0.000 0.251 378 D C 1.097 177.413 176.300 0.026 0.000 1.201 378 D CA -0.381 53.654 54.000 0.059 0.000 0.996 378 D CB 0.740 41.614 40.800 0.125 0.000 1.101 378 D HN 0.493 nan 8.370 nan 0.000 0.504 379 S N -0.863 114.836 115.700 -0.002 0.000 2.440 379 S HA -0.177 4.296 4.470 0.005 0.000 0.238 379 S C 1.203 175.790 174.600 -0.021 0.000 1.010 379 S CA 0.689 58.874 58.200 -0.026 0.000 0.972 379 S CB -0.347 62.843 63.200 -0.016 0.000 0.774 379 S HN 0.517 nan 8.310 nan 0.000 0.501 380 E N 0.674 120.897 120.200 0.038 0.000 2.340 380 E HA 0.226 4.579 4.350 0.005 0.000 0.194 380 E C 1.510 178.087 176.600 -0.038 0.000 0.996 380 E CA 0.727 57.150 56.400 0.038 0.000 0.869 380 E CB 0.294 30.097 29.700 0.172 0.000 0.835 380 E HN 0.694 nan 8.360 nan 0.000 0.493 381 G N 0.976 109.776 108.800 0.000 0.000 2.205 381 G HA2 -0.154 3.809 3.960 0.005 0.000 0.180 381 G HA3 -0.154 3.809 3.960 0.005 0.000 0.180 381 G C 0.176 175.136 174.900 0.101 0.000 1.004 381 G CA -0.388 44.702 45.100 -0.016 0.000 0.670 381 G HN 0.232 nan 8.290 nan 0.000 0.496 382 H N 0.403 119.626 119.070 0.255 0.000 2.551 382 H HA 0.528 5.087 4.556 0.005 0.000 0.358 382 H C 1.066 176.546 175.328 0.254 0.000 1.151 382 H CA 0.599 56.844 56.048 0.329 0.000 1.374 382 H CB 1.597 31.576 29.762 0.362 0.000 1.473 382 H HN 0.548 nan 8.280 nan 0.000 0.574 383 I N -0.416 120.342 120.570 0.313 0.000 2.886 383 I HA 0.396 4.569 4.170 0.005 0.000 0.299 383 I C -0.410 175.859 176.117 0.253 0.000 1.044 383 I CA -0.344 61.071 61.300 0.192 0.000 1.310 383 I CB 0.724 38.781 38.000 0.094 0.000 1.441 383 I HN 0.320 nan 8.210 nan 0.000 0.578 384 K N 4.571 125.078 120.400 0.178 0.000 2.581 384 K HA 0.520 4.843 4.320 0.005 0.000 0.249 384 K C -1.477 175.186 176.600 0.105 0.000 0.966 384 K CA -0.425 55.974 56.287 0.187 0.000 0.811 384 K CB 1.608 34.214 32.500 0.176 0.000 1.223 384 K HN 0.618 nan 8.250 nan 0.000 0.438 385 L N 2.123 123.388 121.223 0.070 0.000 2.416 385 L HA 0.321 4.664 4.340 0.005 0.000 0.272 385 L C 0.556 177.419 176.870 -0.012 0.000 1.161 385 L CA 0.229 55.061 54.840 -0.013 0.000 0.845 385 L CB 1.217 43.121 42.059 -0.259 0.000 1.119 385 L HN 0.647 nan 8.230 nan 0.000 0.464 386 T N 0.612 115.160 114.554 -0.010 0.000 2.864 386 T HA 0.279 4.632 4.350 0.005 0.000 0.289 386 T C -1.109 173.457 174.700 -0.224 0.000 1.082 386 T CA -0.342 61.636 62.100 -0.203 0.000 1.009 386 T CB 1.324 70.144 68.868 -0.080 0.000 1.234 386 T HN 0.749 nan 8.240 nan 0.000 0.526 387 D N 0.877 121.022 120.400 -0.425 0.000 4.044 387 D HA -0.176 4.467 4.640 0.005 0.000 0.242 387 D C -0.528 175.683 176.300 -0.149 0.000 1.076 387 D CA 0.741 54.595 54.000 -0.244 0.000 1.171 387 D CB -1.266 39.488 40.800 -0.078 0.000 0.866 387 D HN 0.671 nan 8.370 nan 0.000 0.413 388 Y N 0.700 120.991 120.300 -0.015 0.000 2.547 388 Y HA 0.312 4.866 4.550 0.005 0.000 0.325 388 Y C 2.231 178.180 175.900 0.083 0.000 1.165 388 Y CA -0.215 57.889 58.100 0.008 0.000 1.300 388 Y CB 0.565 38.893 38.460 -0.220 0.000 1.126 388 Y HN 0.408 nan 8.280 nan 0.000 0.513 389 G N -0.056 108.885 108.800 0.235 0.000 2.464 389 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 389 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 389 G C 1.299 176.323 174.900 0.206 0.000 1.138 389 G CA 0.323 45.652 45.100 0.381 0.000 0.793 389 G HN 0.339 nan 8.290 nan 0.000 0.539 390 M N 0.458 120.109 119.600 0.085 0.000 2.495 390 M HA 0.338 4.821 4.480 0.005 0.000 0.237 390 M C 0.715 177.049 176.300 0.057 0.000 1.131 390 M CA -0.398 54.911 55.300 0.015 0.000 1.032 390 M CB -0.100 32.451 32.600 -0.081 0.000 1.513 390 M HN 0.015 nan 8.290 nan 0.000 0.488 391 C N 1.698 121.074 119.300 0.127 0.000 2.703 391 C HA 0.134 4.597 4.460 0.005 0.000 0.411 391 C C 0.701 175.765 174.990 0.123 0.000 1.290 391 C CA -0.239 58.868 59.018 0.149 0.000 2.054 391 C CB -0.337 27.511 27.740 0.181 0.000 2.732 391 C HN 0.302 nan 8.230 nan 0.000 0.650 392 K N 2.002 122.470 120.400 0.114 0.000 2.244 392 K HA 0.381 4.704 4.320 0.005 0.000 0.260 392 K C -0.294 176.351 176.600 0.076 0.000 0.951 392 K CA -0.131 56.203 56.287 0.078 0.000 0.826 392 K CB 0.815 33.340 32.500 0.042 0.000 1.108 392 K HN 0.777 nan 8.250 nan 0.000 0.433 393 E N 2.005 122.238 120.200 0.055 0.000 2.264 393 E HA 0.398 4.751 4.350 0.005 0.000 0.260 393 E C -0.466 176.141 176.600 0.012 0.000 0.961 393 E CA -0.521 55.904 56.400 0.041 0.000 0.834 393 E CB 1.188 30.919 29.700 0.051 0.000 1.230 393 E HN 0.815 nan 8.360 nan 0.000 0.412 394 G N 2.591 111.387 108.800 -0.006 0.000 2.386 394 G HA2 -0.215 3.748 3.960 0.005 0.000 0.295 394 G HA3 -0.215 3.748 3.960 0.005 0.000 0.295 394 G C -0.244 174.649 174.900 -0.012 0.000 0.979 394 G CA 0.191 45.276 45.100 -0.024 0.000 1.193 394 G HN 0.235 nan 8.290 nan 0.000 0.508 395 L N 1.645 122.881 121.223 0.022 0.000 2.288 395 L HA 0.358 4.701 4.340 0.005 0.000 0.283 395 L C 1.090 177.971 176.870 0.019 0.000 1.072 395 L CA -0.341 54.494 54.840 -0.010 0.000 0.862 395 L CB 0.544 42.578 42.059 -0.042 0.000 1.245 395 L HN 0.369 nan 8.230 nan 0.000 0.432 396 R N 5.899 126.388 120.500 -0.019 0.000 2.401 396 R HA 0.100 4.443 4.340 0.005 0.000 0.299 396 R C -1.214 175.082 176.300 -0.007 0.000 1.064 396 R CA -1.305 54.792 56.100 -0.005 0.000 1.000 396 R CB 0.864 31.151 30.300 -0.022 0.000 0.973 396 R HN 0.406 nan 8.270 nan 0.000 0.438 397 P HA -0.297 nan 4.420 nan 0.000 0.233 397 P C 1.013 178.308 177.300 -0.009 0.000 1.141 397 P CA 2.114 65.243 63.100 0.049 0.000 0.951 397 P CB 0.045 31.771 31.700 0.044 0.000 0.778 398 G N -0.222 108.562 108.800 -0.026 0.000 2.453 398 G HA2 -0.160 3.803 3.960 0.005 0.000 0.215 398 G HA3 -0.160 3.803 3.960 0.005 0.000 0.215 398 G C 0.507 175.362 174.900 -0.076 0.000 1.201 398 G CA 0.962 46.036 45.100 -0.043 0.000 0.784 398 G HN 0.359 nan 8.290 nan 0.000 0.545 399 D N -0.143 120.199 120.400 -0.096 0.000 2.451 399 D HA 0.475 5.118 4.640 0.005 0.000 0.259 399 D C 0.358 176.548 176.300 -0.184 0.000 1.201 399 D CA 0.064 53.991 54.000 -0.122 0.000 1.028 399 D CB 0.722 41.458 40.800 -0.107 0.000 1.095 399 D HN 0.332 nan 8.370 nan 0.000 0.539 400 T N -4.833 109.600 114.554 -0.201 0.000 2.778 400 T HA 0.575 4.928 4.350 0.005 0.000 0.293 400 T C -0.327 174.179 174.700 -0.324 0.000 1.144 400 T CA -0.812 61.120 62.100 -0.280 0.000 1.010 400 T CB 1.660 70.381 68.868 -0.245 0.000 1.325 400 T HN 0.510 nan 8.240 nan 0.000 0.515 401 T N -0.462 113.782 114.554 -0.517 0.000 2.858 401 T HA 0.789 5.142 4.350 0.005 0.000 0.285 401 T C -0.675 173.572 174.700 -0.756 0.000 1.052 401 T CA -0.247 61.529 62.100 -0.540 0.000 1.009 401 T CB 1.582 70.179 68.868 -0.452 0.000 1.241 401 T HN 1.050 nan 8.240 nan 0.000 0.542 405 C N 4.736 123.729 119.300 -0.511 0.000 3.234 405 C HA 0.781 5.244 4.460 0.005 0.000 0.439 405 C C -0.234 174.551 174.990 -0.342 0.000 0.946 405 C CA 0.554 59.417 59.018 -0.258 0.000 1.193 405 C CB 0.526 28.211 27.740 -0.090 0.000 1.579 405 C HN 2.154 nan 8.230 nan 0.000 0.614 406 G N 3.536 112.217 108.800 -0.199 0.000 2.331 406 G HA2 0.268 4.231 3.960 0.005 0.000 0.402 406 G HA3 0.268 4.231 3.960 0.005 0.000 0.402 406 G C -0.789 174.077 174.900 -0.057 0.000 1.275 406 G CA -0.088 44.924 45.100 -0.147 0.000 1.003 406 G HN 1.005 nan 8.290 nan 0.000 0.500 407 T N 3.070 117.634 114.554 0.017 0.000 2.743 407 T HA 0.515 4.868 4.350 0.005 0.000 0.293 407 T C -1.119 173.704 174.700 0.205 0.000 0.945 407 T CA -0.607 61.567 62.100 0.123 0.000 1.030 407 T CB 1.793 70.763 68.868 0.171 0.000 0.912 407 T HN 0.300 nan 8.240 nan 0.000 0.483 408 P HA -0.222 nan 4.420 nan 0.000 0.219 408 P C 1.454 178.881 177.300 0.213 0.000 1.158 408 P CA 1.153 64.412 63.100 0.264 0.000 0.895 408 P CB 0.162 31.958 31.700 0.160 0.000 0.792 409 N N -2.077 116.711 118.700 0.145 0.000 2.289 409 N HA -0.185 4.558 4.740 0.005 0.000 0.184 409 N C 1.070 176.593 175.510 0.023 0.000 1.016 409 N CA 1.199 54.272 53.050 0.038 0.000 0.872 409 N CB -0.468 37.935 38.487 -0.140 0.000 0.973 409 N HN 0.200 nan 8.380 nan 0.000 0.433 410 Y N -0.551 119.871 120.300 0.204 0.000 2.467 410 Y HA 0.396 4.949 4.550 0.005 0.000 0.250 410 Y C -0.031 176.018 175.900 0.249 0.000 1.155 410 Y CA -0.524 57.715 58.100 0.232 0.000 1.249 410 Y CB 0.439 38.970 38.460 0.117 0.000 1.146 410 Y HN -0.037 nan 8.280 nan 0.000 0.524 411 I N 1.340 122.042 120.570 0.220 0.000 2.396 411 I HA 0.215 4.388 4.170 0.005 0.000 0.289 411 I C 0.717 176.700 176.117 -0.223 0.000 1.056 411 I CA -0.624 60.642 61.300 -0.056 0.000 1.365 411 I CB 0.547 38.392 38.000 -0.258 0.000 1.407 411 I HN 0.084 nan 8.210 nan 0.000 0.509 412 A N 8.889 131.462 122.820 -0.412 0.000 2.448 412 A HA 0.227 4.550 4.320 0.005 0.000 0.239 412 A C -1.647 175.428 177.584 -0.849 0.000 1.080 412 A CA -0.813 50.641 52.037 -0.972 0.000 0.779 412 A CB -0.261 18.389 19.000 -0.585 0.000 1.026 412 A HN 0.557 nan 8.150 nan 0.000 0.499 413 P HA -0.072 nan 4.420 nan 0.000 0.219 413 P C 0.833 177.898 177.300 -0.392 0.000 1.150 413 P CA 1.283 64.009 63.100 -0.624 0.000 0.814 413 P CB 0.119 31.455 31.700 -0.607 0.000 0.787 414 E N -0.050 119.942 120.200 -0.346 0.000 2.068 414 E HA -0.209 4.144 4.350 0.005 0.000 0.207 414 E C 1.976 178.463 176.600 -0.188 0.000 1.032 414 E CA 1.363 57.644 56.400 -0.199 0.000 0.839 414 E CB -1.279 28.342 29.700 -0.131 0.000 0.758 414 E HN 0.264 nan 8.360 nan 0.000 0.457 415 I N 0.380 120.757 120.570 -0.320 0.000 2.226 415 I HA -0.243 3.930 4.170 0.005 0.000 0.245 415 I C 2.233 178.240 176.117 -0.184 0.000 1.100 415 I CA 0.941 62.062 61.300 -0.300 0.000 1.374 415 I CB -0.349 37.295 38.000 -0.593 0.000 1.057 415 I HN 0.095 nan 8.210 nan 0.000 0.413 416 L N 0.233 121.280 121.223 -0.293 0.000 2.131 416 L HA -0.186 4.157 4.340 0.005 0.000 0.210 416 L C 2.679 179.466 176.870 -0.138 0.000 1.092 416 L CA 1.353 56.041 54.840 -0.253 0.000 0.759 416 L CB -0.611 41.224 42.059 -0.373 0.000 0.903 416 L HN 0.224 nan 8.230 nan 0.000 0.435 417 R N -0.129 120.293 120.500 -0.130 0.000 2.153 417 R HA 0.006 4.349 4.340 0.005 0.000 0.218 417 R C 1.148 177.424 176.300 -0.041 0.000 1.072 417 R CA 0.761 56.813 56.100 -0.081 0.000 0.990 417 R CB -0.018 30.233 30.300 -0.082 0.000 0.889 417 R HN 0.485 nan 8.270 nan 0.000 0.452 418 G N 1.862 110.652 108.800 -0.016 0.000 2.167 418 G HA2 -0.205 3.758 3.960 0.005 0.000 0.194 418 G HA3 -0.205 3.758 3.960 0.005 0.000 0.194 418 G C -0.346 174.573 174.900 0.032 0.000 1.027 418 G CA 0.119 45.234 45.100 0.026 0.000 0.717 418 G HN 0.467 nan 8.290 nan 0.000 0.501 419 E N 0.197 120.422 120.200 0.042 0.000 2.299 419 E HA 0.567 4.920 4.350 0.005 0.000 0.260 419 E C -0.938 175.705 176.600 0.071 0.000 0.944 419 E CA -1.105 55.316 56.400 0.034 0.000 0.815 419 E CB 1.447 31.153 29.700 0.009 0.000 1.252 419 E HN 0.096 nan 8.360 nan 0.000 0.418 420 D N 1.184 121.579 120.400 -0.008 0.000 2.455 420 D HA 0.084 4.727 4.640 0.005 0.000 0.241 420 D C -0.411 175.874 176.300 -0.025 0.000 1.138 420 D CA 0.804 54.746 54.000 -0.098 0.000 0.877 420 D CB 0.124 40.851 40.800 -0.122 0.000 1.187 420 D HN 0.387 nan 8.370 nan 0.000 0.451 421 Y N -1.460 118.782 120.300 -0.096 0.000 2.581 421 Y HA 0.662 5.215 4.550 0.005 0.000 0.345 421 Y C 0.085 175.893 175.900 -0.155 0.000 1.036 421 Y CA -1.182 56.854 58.100 -0.107 0.000 1.042 421 Y CB 1.288 39.687 38.460 -0.103 0.000 1.289 421 Y HN 0.346 nan 8.280 nan 0.000 0.471 422 G N 0.663 109.475 108.800 0.020 0.000 3.234 422 G HA2 0.256 4.219 3.960 0.005 0.000 0.159 422 G HA3 0.256 4.219 3.960 0.005 0.000 0.159 422 G C -0.215 174.611 174.900 -0.123 0.000 1.175 422 G CA -1.065 43.901 45.100 -0.223 0.000 0.900 422 G HN 0.684 nan 8.290 nan 0.000 0.621 423 F N 1.677 121.591 119.950 -0.061 0.000 2.307 423 F HA -0.115 4.415 4.527 0.005 0.000 0.301 423 F C 3.153 178.928 175.800 -0.041 0.000 1.076 423 F CA 1.256 59.095 58.000 -0.269 0.000 1.383 423 F CB -0.097 38.501 39.000 -0.669 0.000 1.055 423 F HN 0.320 nan 8.300 nan 0.000 0.526 424 S N 0.871 116.728 115.700 0.262 0.000 2.389 424 S HA -0.284 4.189 4.470 0.005 0.000 0.231 424 S C 2.108 176.882 174.600 0.290 0.000 1.052 424 S CA 1.839 60.243 58.200 0.340 0.000 1.053 424 S CB -1.568 61.770 63.200 0.231 0.000 0.886 424 S HN 0.383 nan 8.310 nan 0.000 0.456 425 V N -0.118 119.879 119.914 0.138 0.000 2.720 425 V HA -0.080 4.043 4.120 0.005 0.000 0.256 425 V C 1.929 178.099 176.094 0.127 0.000 1.082 425 V CA 2.035 64.371 62.300 0.058 0.000 1.101 425 V CB -1.045 30.670 31.823 -0.180 0.000 0.693 425 V HN 0.231 nan 8.190 nan 0.000 0.479 426 D N -0.052 120.393 120.400 0.075 0.000 2.183 426 D HA -0.082 4.561 4.640 0.005 0.000 0.203 426 D C 1.765 178.009 176.300 -0.093 0.000 0.969 426 D CA 1.575 55.548 54.000 -0.044 0.000 0.842 426 D CB -0.283 40.454 40.800 -0.105 0.000 0.957 426 D HN 0.737 nan 8.370 nan 0.000 0.484 427 W N 0.174 121.636 121.300 0.270 0.000 2.476 427 W HA 0.004 4.667 4.660 0.005 0.000 0.281 427 W C 2.315 178.911 176.519 0.128 0.000 1.230 427 W CA -0.396 57.043 57.345 0.157 0.000 1.287 427 W CB -0.372 29.312 29.460 0.372 0.000 1.108 427 W HN 0.039 nan 8.180 nan 0.000 0.567 428 W N 1.597 123.061 121.300 0.274 0.000 2.355 428 W HA -0.223 4.440 4.660 0.004 0.000 0.309 428 W C 2.024 178.630 176.519 0.145 0.000 1.206 428 W CA 2.403 59.872 57.345 0.207 0.000 1.284 428 W CB -0.810 28.744 29.460 0.157 0.000 1.145 428 W HN -0.093 nan 8.180 nan 0.000 0.502 429 A N 1.252 124.264 122.820 0.321 0.000 1.883 429 A HA -0.255 4.068 4.320 0.005 0.000 0.217 429 A C 2.022 179.671 177.584 0.109 0.000 1.186 429 A CA 1.981 54.168 52.037 0.250 0.000 0.624 429 A CB -1.320 17.801 19.000 0.201 0.000 0.822 429 A HN 0.384 nan 8.150 nan 0.000 0.444 430 L N 0.180 121.399 121.223 -0.006 0.000 2.079 430 L HA -0.051 4.291 4.340 0.005 0.000 0.210 430 L C 2.299 179.080 176.870 -0.147 0.000 1.081 430 L CA 2.374 57.163 54.840 -0.086 0.000 0.752 430 L CB -0.949 41.011 42.059 -0.165 0.000 0.896 430 L HN 0.285 nan 8.230 nan 0.000 0.433 431 G N -0.962 107.697 108.800 -0.235 0.000 2.418 431 G HA2 -0.201 3.762 3.960 0.005 0.000 0.217 431 G HA3 -0.201 3.762 3.960 0.005 0.000 0.217 431 G C 1.505 176.324 174.900 -0.134 0.000 1.158 431 G CA 1.040 46.061 45.100 -0.132 0.000 0.771 431 G HN 0.332 nan 8.290 nan 0.000 0.545 432 V N 0.648 120.425 119.914 -0.228 0.000 2.343 432 V HA -0.119 4.004 4.120 0.005 0.000 0.247 432 V C 2.708 178.803 176.094 0.001 0.000 1.051 432 V CA 1.660 63.828 62.300 -0.220 0.000 1.036 432 V CB -0.375 31.328 31.823 -0.200 0.000 0.654 432 V HN 0.365 nan 8.190 nan 0.000 0.451 433 L N -1.196 120.109 121.223 0.137 0.000 2.141 433 L HA -0.145 4.198 4.340 0.005 0.000 0.209 433 L C 2.345 179.294 176.870 0.131 0.000 1.094 433 L CA 1.599 56.562 54.840 0.206 0.000 0.763 433 L CB -0.111 42.066 42.059 0.196 0.000 0.908 433 L HN 0.262 nan 8.230 nan 0.000 0.437 434 M N -1.886 117.766 119.600 0.087 0.000 2.156 434 M HA -0.196 4.287 4.480 0.005 0.000 0.264 434 M C 2.168 178.490 176.300 0.036 0.000 1.067 434 M CA 1.672 57.008 55.300 0.060 0.000 1.131 434 M CB -0.407 32.200 32.600 0.011 0.000 1.368 434 M HN 0.244 nan 8.290 nan 0.000 0.416 435 F N 1.651 121.536 119.950 -0.107 0.000 2.091 435 F HA -0.280 4.250 4.527 0.005 0.000 0.299 435 F C 2.179 177.916 175.800 -0.105 0.000 1.103 435 F CA 1.937 59.855 58.000 -0.138 0.000 1.228 435 F CB -0.049 38.814 39.000 -0.228 0.000 0.984 435 F HN 0.145 nan 8.300 nan 0.000 0.477 436 E N -0.190 120.134 120.200 0.207 0.000 2.077 436 E HA -0.254 4.099 4.350 0.005 0.000 0.193 436 E C 2.267 178.894 176.600 0.046 0.000 0.989 436 E CA 1.695 58.173 56.400 0.131 0.000 0.800 436 E CB -0.227 29.542 29.700 0.115 0.000 0.746 436 E HN 0.507 nan 8.360 nan 0.000 0.452 437 M N -0.329 119.304 119.600 0.055 0.000 2.132 437 M HA -0.131 4.352 4.480 0.005 0.000 0.263 437 M C 2.250 178.549 176.300 -0.001 0.000 1.065 437 M CA 1.433 56.767 55.300 0.057 0.000 1.122 437 M CB -0.133 32.546 32.600 0.132 0.000 1.365 437 M HN 0.167 nan 8.290 nan 0.000 0.411 438 M N -1.094 118.468 119.600 -0.063 0.000 2.435 438 M HA 0.054 4.537 4.480 0.005 0.000 0.265 438 M C 2.092 178.272 176.300 -0.200 0.000 1.104 438 M CA 0.830 56.062 55.300 -0.113 0.000 1.140 438 M CB -0.058 32.470 32.600 -0.120 0.000 1.372 438 M HN 0.272 nan 8.290 nan 0.000 0.456 439 A N -0.456 122.183 122.820 -0.302 0.000 2.115 439 A HA 0.420 4.743 4.320 0.005 0.000 0.211 439 A C 1.704 179.203 177.584 -0.141 0.000 1.169 439 A CA 0.841 52.688 52.037 -0.316 0.000 0.787 439 A CB -0.400 18.213 19.000 -0.645 0.000 0.858 439 A HN 0.555 nan 8.150 nan 0.000 0.474 440 G N -0.195 108.554 108.800 -0.085 0.000 2.153 440 G HA2 -0.283 3.680 3.960 0.005 0.000 0.252 440 G HA3 -0.283 3.680 3.960 0.005 0.000 0.252 440 G C 0.172 175.069 174.900 -0.005 0.000 0.994 440 G CA 0.793 45.867 45.100 -0.044 0.000 0.698 440 G HN 1.274 nan 8.290 nan 0.000 0.521 441 R N -1.746 118.782 120.500 0.046 0.000 2.710 441 R HA 0.750 5.093 4.340 0.005 0.000 0.270 441 R C -0.209 176.173 176.300 0.137 0.000 1.021 441 R CA -0.143 56.002 56.100 0.075 0.000 0.889 441 R CB 0.657 31.002 30.300 0.075 0.000 1.243 441 R HN 0.615 nan 8.270 nan 0.000 0.464 442 S N 1.008 116.707 115.700 -0.002 0.000 2.564 442 S HA 0.198 4.670 4.470 0.005 0.000 0.278 442 S C -1.403 172.916 174.600 -0.468 0.000 1.333 442 S CA -1.405 56.673 58.200 -0.202 0.000 1.048 442 S CB 0.701 63.786 63.200 -0.192 0.000 0.900 442 S HN 0.637 nan 8.310 nan 0.000 0.505 443 P HA 0.021 nan 4.420 nan 0.000 0.234 443 P C 0.130 176.799 177.300 -1.052 0.000 1.167 443 P CA 0.989 63.071 63.100 -1.698 0.000 0.763 443 P CB -0.224 30.076 31.700 -2.333 0.000 0.835 444 F N 0.290 120.070 119.950 -0.283 0.000 2.668 444 F HA 0.138 4.668 4.527 0.005 0.000 0.301 444 F C 1.640 177.381 175.800 -0.098 0.000 1.106 444 F CA -0.528 57.375 58.000 -0.162 0.000 1.289 444 F CB -0.187 38.733 39.000 -0.133 0.000 1.006 444 F HN -0.104 nan 8.300 nan 0.000 0.535 445 D N 1.082 121.477 120.400 -0.009 0.000 2.378 445 D HA -0.149 4.494 4.640 0.005 0.000 0.227 445 D C 1.779 178.105 176.300 0.043 0.000 1.012 445 D CA 0.517 54.528 54.000 0.019 0.000 0.905 445 D CB -0.137 40.663 40.800 0.000 0.000 0.895 445 D HN 0.384 nan 8.370 nan 0.000 0.532 446 I N 0.675 121.280 120.570 0.057 0.000 2.756 446 I HA -0.136 4.037 4.170 0.005 0.000 0.262 446 I C 0.753 176.932 176.117 0.104 0.000 1.225 446 I CA 0.305 61.651 61.300 0.076 0.000 1.472 446 I CB 0.155 38.206 38.000 0.086 0.000 1.094 446 I HN -0.185 nan 8.210 nan 0.000 0.454 458 E N -0.012 120.106 120.200 -0.137 0.000 2.152 458 E HA -0.145 4.208 4.350 0.005 0.000 0.192 458 E C 0.854 177.174 176.600 -0.467 0.000 0.983 458 E CA 1.195 57.400 56.400 -0.325 0.000 0.818 458 E CB -0.035 29.472 29.700 -0.321 0.000 0.758 458 E HN 0.601 nan 8.360 nan 0.000 0.467 459 D N -0.235 120.040 120.400 -0.210 0.000 2.123 459 D HA -0.186 4.457 4.640 0.005 0.000 0.196 459 D C 1.535 177.835 176.300 0.001 0.000 0.992 459 D CA 0.957 54.907 54.000 -0.084 0.000 0.833 459 D CB -0.375 40.433 40.800 0.013 0.000 0.954 459 D HN 0.324 nan 8.370 nan 0.000 0.455 460 Y N 0.482 120.715 120.300 -0.112 0.000 2.293 460 Y HA -0.166 4.387 4.550 0.005 0.000 0.291 460 Y C 2.176 178.028 175.900 -0.080 0.000 1.137 460 Y CA 0.383 58.443 58.100 -0.066 0.000 1.202 460 Y CB -0.005 38.426 38.460 -0.049 0.000 0.990 460 Y HN -0.070 nan 8.280 nan 0.000 0.537 461 L N -0.354 120.759 121.223 -0.184 0.000 2.013 461 L HA -0.283 4.060 4.340 0.005 0.000 0.212 461 L C 1.871 178.620 176.870 -0.202 0.000 1.073 461 L CA 1.962 56.646 54.840 -0.259 0.000 0.753 461 L CB -1.142 40.730 42.059 -0.312 0.000 0.890 461 L HN 0.154 nan 8.230 nan 0.000 0.432 462 F N 0.003 119.856 119.950 -0.162 0.000 2.146 462 F HA -0.178 4.352 4.527 0.005 0.000 0.298 462 F C 2.778 178.462 175.800 -0.193 0.000 1.096 462 F CA 1.502 59.406 58.000 -0.160 0.000 1.275 462 F CB -1.343 37.623 39.000 -0.056 0.000 1.008 462 F HN 0.336 nan 8.300 nan 0.000 0.480 463 Q N 0.365 120.170 119.800 0.008 0.000 2.096 463 Q HA -0.168 4.175 4.340 0.005 0.000 0.204 463 Q C 2.142 178.027 176.000 -0.193 0.000 0.982 463 Q CA 1.998 57.751 55.803 -0.083 0.000 0.850 463 Q CB -0.165 28.538 28.738 -0.058 0.000 0.901 463 Q HN 0.255 nan 8.270 nan 0.000 0.422 464 V N 0.659 120.365 119.914 -0.348 0.000 2.358 464 V HA -0.252 3.871 4.120 0.005 0.000 0.246 464 V C 2.217 178.196 176.094 -0.191 0.000 1.047 464 V CA 1.607 63.726 62.300 -0.302 0.000 1.035 464 V CB -0.412 31.193 31.823 -0.363 0.000 0.658 464 V HN 0.407 nan 8.190 nan 0.000 0.452 465 I N -0.615 119.766 120.570 -0.315 0.000 2.335 465 I HA -0.263 3.910 4.170 0.005 0.000 0.251 465 I C 2.192 178.233 176.117 -0.127 0.000 1.129 465 I CA 1.569 62.660 61.300 -0.349 0.000 1.402 465 I CB -0.169 37.559 38.000 -0.455 0.000 1.069 465 I HN 0.270 nan 8.210 nan 0.000 0.424 466 L N -0.526 120.626 121.223 -0.118 0.000 2.202 466 L HA -0.032 4.310 4.340 0.005 0.000 0.205 466 L C 1.937 178.785 176.870 -0.036 0.000 1.083 466 L CA 1.125 55.912 54.840 -0.090 0.000 0.790 466 L CB -0.061 41.949 42.059 -0.081 0.000 0.942 466 L HN 0.189 nan 8.230 nan 0.000 0.452 467 E N -0.947 119.235 120.200 -0.030 0.000 2.514 467 E HA 0.055 4.408 4.350 0.005 0.000 0.215 467 E C 0.177 176.786 176.600 0.016 0.000 0.946 467 E CA -0.075 56.322 56.400 -0.005 0.000 1.038 467 E CB 1.020 30.714 29.700 -0.009 0.000 1.069 467 E HN 0.109 nan 8.360 nan 0.000 0.503 468 K N 1.610 122.023 120.400 0.022 0.000 2.164 468 K HA 0.209 4.532 4.320 0.005 0.000 0.258 468 K C -0.559 176.094 176.600 0.089 0.000 0.951 468 K CA -0.427 55.888 56.287 0.047 0.000 0.844 468 K CB 1.548 34.064 32.500 0.028 0.000 1.099 468 K HN -0.197 nan 8.250 nan 0.000 0.435 469 Q N 3.218 123.066 119.800 0.080 0.000 2.314 469 Q HA 0.207 4.550 4.340 0.005 0.000 0.258 469 Q C -0.515 175.537 176.000 0.086 0.000 0.954 469 Q CA -0.255 55.601 55.803 0.088 0.000 0.890 469 Q CB 0.839 29.619 28.738 0.070 0.000 1.210 469 Q HN 0.571 nan 8.270 nan 0.000 0.410 470 I N 4.757 125.380 120.570 0.087 0.000 2.396 470 I HA 0.118 4.291 4.170 0.005 0.000 0.289 470 I C 0.069 176.218 176.117 0.053 0.000 1.056 470 I CA -0.319 61.000 61.300 0.031 0.000 1.365 470 I CB 0.419 38.400 38.000 -0.031 0.000 1.407 470 I HN 0.373 nan 8.210 nan 0.000 0.509 471 R N 7.349 127.883 120.500 0.056 0.000 2.210 471 R HA 0.410 4.753 4.340 0.005 0.000 0.338 471 R C -0.598 175.810 176.300 0.181 0.000 1.062 471 R CA -0.668 55.489 56.100 0.095 0.000 0.902 471 R CB 0.397 30.742 30.300 0.076 0.000 1.050 471 R HN 0.496 nan 8.270 nan 0.000 0.461 472 I N 5.330 125.985 120.570 0.142 0.000 2.416 472 I HA 0.132 4.305 4.170 0.005 0.000 0.288 472 I C -1.657 174.473 176.117 0.021 0.000 1.051 472 I CA -1.827 59.541 61.300 0.114 0.000 1.375 472 I CB 0.652 38.688 38.000 0.060 0.000 1.407 472 I HN 0.229 nan 8.210 nan 0.000 0.516 473 P HA 0.027 nan 4.420 nan 0.000 0.262 473 P C 0.126 177.392 177.300 -0.056 0.000 1.182 473 P CA -0.082 62.973 63.100 -0.075 0.000 0.761 473 P CB 0.488 32.087 31.700 -0.169 0.000 0.795 474 R N 1.609 122.090 120.500 -0.031 0.000 2.105 474 R HA -0.145 4.198 4.340 0.005 0.000 0.239 474 R C 2.035 178.316 176.300 -0.031 0.000 1.135 474 R CA 1.918 58.004 56.100 -0.022 0.000 0.967 474 R CB -1.273 29.019 30.300 -0.013 0.000 0.861 474 R HN 0.554 nan 8.270 nan 0.000 0.442 475 S N 0.362 116.036 115.700 -0.044 0.000 2.515 475 S HA 0.052 4.525 4.470 0.005 0.000 0.231 475 S C 0.751 175.322 174.600 -0.047 0.000 0.987 475 S CA 0.065 58.238 58.200 -0.044 0.000 0.936 475 S CB -0.306 62.864 63.200 -0.050 0.000 0.766 475 S HN 0.119 nan 8.310 nan 0.000 0.528 476 L N 2.896 124.084 121.223 -0.058 0.000 2.436 476 L HA 0.303 4.646 4.340 0.005 0.000 0.265 476 L C 1.131 177.989 176.870 -0.019 0.000 1.168 476 L CA -0.559 54.251 54.840 -0.051 0.000 0.815 476 L CB 0.710 42.719 42.059 -0.084 0.000 1.109 476 L HN 0.349 nan 8.230 nan 0.000 0.462 477 S N 0.999 116.701 115.700 0.003 0.000 2.606 477 S HA 0.037 4.510 4.470 0.005 0.000 0.257 477 S C 0.910 175.529 174.600 0.031 0.000 1.327 477 S CA -0.272 57.938 58.200 0.016 0.000 0.984 477 S CB 1.306 64.521 63.200 0.024 0.000 0.941 477 S HN 0.485 nan 8.310 nan 0.000 0.576 478 V N 1.485 121.417 119.914 0.031 0.000 2.379 478 V HA -0.099 4.024 4.120 0.005 0.000 0.245 478 V C 2.478 178.616 176.094 0.074 0.000 1.044 478 V CA 1.953 64.275 62.300 0.037 0.000 1.036 478 V CB -1.031 30.804 31.823 0.021 0.000 0.664 478 V HN 0.957 nan 8.190 nan 0.000 0.453 479 K N 0.185 120.645 120.400 0.100 0.000 2.074 479 K HA -0.176 4.147 4.320 0.005 0.000 0.209 479 K C 2.244 179.020 176.600 0.292 0.000 1.048 479 K CA 1.743 58.151 56.287 0.201 0.000 0.926 479 K CB -0.462 32.141 32.500 0.171 0.000 0.713 479 K HN 0.605 nan 8.250 nan 0.000 0.444 480 A N 1.155 124.117 122.820 0.238 0.000 1.897 480 A HA -0.006 4.317 4.320 0.005 0.000 0.215 480 A C 2.340 179.905 177.584 -0.030 0.000 1.181 480 A CA 1.486 53.587 52.037 0.106 0.000 0.620 480 A CB -0.576 18.498 19.000 0.124 0.000 0.821 480 A HN 0.322 nan 8.150 nan 0.000 0.443 481 A N -0.577 122.251 122.820 0.012 0.000 1.940 481 A HA -0.141 4.182 4.320 0.005 0.000 0.219 481 A C 2.486 180.084 177.584 0.023 0.000 1.176 481 A CA 2.290 54.329 52.037 0.004 0.000 0.631 481 A CB -0.881 18.129 19.000 0.017 0.000 0.814 481 A HN 0.570 nan 8.150 nan 0.000 0.446 482 S N -1.148 114.594 115.700 0.070 0.000 2.357 482 S HA -0.101 4.372 4.470 0.005 0.000 0.221 482 S C 1.949 176.595 174.600 0.077 0.000 1.031 482 S CA 1.439 59.718 58.200 0.132 0.000 0.982 482 S CB -0.490 62.837 63.200 0.212 0.000 0.853 482 S HN 0.411 nan 8.310 nan 0.000 0.458 483 V N 1.795 121.649 119.914 -0.100 0.000 2.343 483 V HA -0.064 4.059 4.120 0.005 0.000 0.247 483 V C 2.225 178.149 176.094 -0.283 0.000 1.051 483 V CA 1.861 63.814 62.300 -0.578 0.000 1.036 483 V CB -0.461 30.872 31.823 -0.816 0.000 0.654 483 V HN 0.562 nan 8.190 nan 0.000 0.451 484 L N -0.558 120.577 121.223 -0.147 0.000 2.046 484 L HA -0.131 4.211 4.340 0.005 0.000 0.208 484 L C 2.747 179.632 176.870 0.025 0.000 1.077 484 L CA 1.496 56.328 54.840 -0.014 0.000 0.747 484 L CB -0.693 41.368 42.059 0.004 0.000 0.896 484 L HN 0.198 nan 8.230 nan 0.000 0.432 485 K N -0.139 120.271 120.400 0.016 0.000 2.097 485 K HA -0.061 4.262 4.320 0.005 0.000 0.205 485 K C 2.288 178.916 176.600 0.047 0.000 1.050 485 K CA 1.161 57.475 56.287 0.046 0.000 0.938 485 K CB -0.211 32.321 32.500 0.053 0.000 0.718 485 K HN 0.210 nan 8.250 nan 0.000 0.442 486 S N 0.436 116.125 115.700 -0.019 0.000 2.368 486 S HA -0.014 4.459 4.470 0.005 0.000 0.224 486 S C 1.885 176.469 174.600 -0.026 0.000 1.029 486 S CA 0.981 59.141 58.200 -0.068 0.000 0.988 486 S CB -0.281 62.790 63.200 -0.215 0.000 0.838 486 S HN 0.257 nan 8.310 nan 0.000 0.462 487 F N 1.000 120.968 119.950 0.030 0.000 2.259 487 F HA 0.156 4.685 4.527 0.005 0.000 0.298 487 F C 1.351 177.209 175.800 0.098 0.000 1.088 487 F CA 0.516 58.569 58.000 0.088 0.000 1.358 487 F CB 0.003 39.036 39.000 0.054 0.000 1.040 487 F HN 0.077 nan 8.300 nan 0.000 0.505 488 L N 0.090 121.410 121.223 0.163 0.000 2.728 488 L HA 0.070 4.413 4.340 0.005 0.000 0.235 488 L C 0.365 177.441 176.870 0.344 0.000 1.197 488 L CA -0.317 54.493 54.840 -0.050 0.000 0.992 488 L CB -0.754 41.148 42.059 -0.262 0.000 1.263 488 L HN 0.029 nan 8.230 nan 0.000 0.484 489 N N 1.733 120.658 118.700 0.376 0.000 2.452 489 N HA -0.035 4.708 4.740 0.005 0.000 0.266 489 N C 0.775 176.537 175.510 0.419 0.000 1.209 489 N CA 0.412 53.665 53.050 0.339 0.000 0.929 489 N CB 0.979 39.602 38.487 0.227 0.000 1.063 489 N HN 0.194 nan 8.380 nan 0.000 0.472 490 K N 1.117 121.701 120.400 0.307 0.000 2.515 490 K HA -0.079 4.244 4.320 0.005 0.000 0.196 490 K C -0.170 176.453 176.600 0.038 0.000 1.038 490 K CA 0.544 56.914 56.287 0.138 0.000 0.967 490 K CB 0.194 32.746 32.500 0.086 0.000 0.780 490 K HN 0.480 nan 8.250 nan 0.000 0.483 491 D N 0.393 120.853 120.400 0.100 0.000 2.414 491 D HA 0.091 4.734 4.640 0.005 0.000 0.232 491 D C -1.841 174.522 176.300 0.106 0.000 1.070 491 D CA -2.595 51.447 54.000 0.070 0.000 0.839 491 D CB 1.680 42.521 40.800 0.067 0.000 1.079 491 D HN -0.171 nan 8.370 nan 0.000 0.521 492 P HA -0.181 nan 4.420 nan 0.000 0.216 492 P C 0.986 178.367 177.300 0.135 0.000 1.150 492 P CA 1.017 64.195 63.100 0.130 0.000 0.837 492 P CB 0.452 32.206 31.700 0.089 0.000 0.786 493 K N 0.707 121.164 120.400 0.095 0.000 2.057 493 K HA -0.130 4.193 4.320 0.005 0.000 0.207 493 K C 2.024 178.689 176.600 0.109 0.000 1.049 493 K CA 1.419 57.758 56.287 0.086 0.000 0.931 493 K CB -0.853 31.682 32.500 0.058 0.000 0.714 493 K HN 0.355 nan 8.250 nan 0.000 0.440 494 E N 0.784 121.049 120.200 0.108 0.000 2.112 494 E HA -0.049 4.304 4.350 0.005 0.000 0.190 494 E C 0.911 177.585 176.600 0.123 0.000 0.979 494 E CA -0.150 56.315 56.400 0.107 0.000 0.814 494 E CB 0.044 29.799 29.700 0.093 0.000 0.762 494 E HN 0.182 nan 8.360 nan 0.000 0.460 495 R N 1.825 122.423 120.500 0.163 0.000 2.619 495 R HA -0.093 4.250 4.340 0.005 0.000 0.268 495 R C -0.188 176.207 176.300 0.159 0.000 0.990 495 R CA -0.289 55.936 56.100 0.207 0.000 1.092 495 R CB 0.192 30.685 30.300 0.322 0.000 0.935 495 R HN -0.017 nan 8.270 nan 0.000 0.415 496 L N 4.806 126.072 121.223 0.071 0.000 2.578 496 L HA 0.059 4.402 4.340 0.005 0.000 0.279 496 L C 1.279 178.121 176.870 -0.047 0.000 1.227 496 L CA 2.319 57.097 54.840 -0.104 0.000 0.900 496 L CB 0.564 42.318 42.059 -0.508 0.000 1.144 496 L HN 0.976 nan 8.230 nan 0.000 0.496 497 G N 2.353 111.057 108.800 -0.160 0.000 2.175 497 G HA2 -0.289 3.674 3.960 0.005 0.000 0.244 497 G HA3 -0.289 3.674 3.960 0.005 0.000 0.244 497 G C 0.814 175.645 174.900 -0.116 0.000 0.982 497 G CA 0.243 45.099 45.100 -0.406 0.000 0.641 497 G HN 0.768 nan 8.290 nan 0.000 0.527 498 C N 1.171 120.547 119.300 0.127 0.000 2.799 498 C HA 0.326 4.789 4.460 0.005 0.000 0.267 498 C C 1.211 176.326 174.990 0.209 0.000 1.257 498 C CA -0.291 58.886 59.018 0.266 0.000 1.702 498 C CB -0.875 27.037 27.740 0.287 0.000 1.934 498 C HN 0.619 nan 8.230 nan 0.000 0.594 499 H N 2.659 121.784 119.070 0.092 0.000 3.046 499 H HA 0.053 4.611 4.556 0.004 0.000 0.303 499 H C -1.735 173.651 175.328 0.096 0.000 1.002 499 H CA -0.743 55.350 56.048 0.076 0.000 1.460 499 H CB 1.125 30.910 29.762 0.039 0.000 1.493 499 H HN 0.110 nan 8.280 nan 0.000 0.559 500 P HA -0.123 nan 4.420 nan 0.000 0.219 500 P C 0.885 178.238 177.300 0.088 0.000 1.146 500 P CA 1.114 64.192 63.100 -0.037 0.000 0.808 500 P CB 0.522 32.145 31.700 -0.129 0.000 0.779 501 Q N -2.155 117.779 119.800 0.223 0.000 2.481 501 Q HA 0.039 4.382 4.340 0.005 0.000 0.219 501 Q C 1.818 177.973 176.000 0.258 0.000 0.920 501 Q CA 1.583 57.548 55.803 0.269 0.000 0.915 501 Q CB -0.888 28.033 28.738 0.304 0.000 1.057 501 Q HN 0.243 nan 8.270 nan 0.000 0.581 502 T N -3.155 111.602 114.554 0.339 0.000 3.069 502 T HA 0.240 4.593 4.350 0.005 0.000 0.252 502 T C 1.697 176.432 174.700 0.058 0.000 1.053 502 T CA 0.383 62.517 62.100 0.055 0.000 0.964 502 T CB 0.179 68.931 68.868 -0.193 0.000 1.005 502 T HN 0.212 nan 8.240 nan 0.000 0.532 503 G N 1.824 110.726 108.800 0.171 0.000 2.681 503 G HA2 -0.318 3.645 3.960 0.005 0.000 0.220 503 G HA3 -0.318 3.645 3.960 0.005 0.000 0.220 503 G C 1.054 175.940 174.900 -0.024 0.000 1.210 503 G CA 1.260 46.419 45.100 0.098 0.000 0.783 503 G HN 0.488 nan 8.290 nan 0.000 0.609 504 F N 2.499 122.378 119.950 -0.119 0.000 2.186 504 F HA 0.219 4.748 4.527 0.004 0.000 0.299 504 F C 2.818 178.463 175.800 -0.260 0.000 1.090 504 F CA 0.925 58.795 58.000 -0.215 0.000 1.307 504 F CB -0.493 38.437 39.000 -0.117 0.000 1.019 504 F HN 0.251 nan 8.300 nan 0.000 0.489 505 A N 0.124 122.819 122.820 -0.209 0.000 1.908 505 A HA -0.215 4.108 4.320 0.005 0.000 0.218 505 A C 2.033 179.438 177.584 -0.299 0.000 1.181 505 A CA 2.055 53.920 52.037 -0.286 0.000 0.627 505 A CB -1.014 17.910 19.000 -0.127 0.000 0.818 505 A HN 0.418 nan 8.150 nan 0.000 0.445 506 D N 0.010 120.274 120.400 -0.226 0.000 2.123 506 D HA -0.140 4.503 4.640 0.005 0.000 0.196 506 D C 1.830 178.009 176.300 -0.202 0.000 0.992 506 D CA 1.317 55.209 54.000 -0.180 0.000 0.833 506 D CB -0.384 40.329 40.800 -0.145 0.000 0.954 506 D HN 0.538 nan 8.370 nan 0.000 0.455 507 I N 0.847 121.209 120.570 -0.347 0.000 2.226 507 I HA -0.276 3.896 4.170 0.005 0.000 0.245 507 I C 2.463 178.373 176.117 -0.344 0.000 1.100 507 I CA 1.139 62.224 61.300 -0.359 0.000 1.374 507 I CB -0.189 37.493 38.000 -0.530 0.000 1.057 507 I HN -0.042 nan 8.210 nan 0.000 0.413 508 Q N 0.035 119.416 119.800 -0.699 0.000 2.226 508 Q HA -0.108 4.235 4.340 0.005 0.000 0.204 508 Q C 1.850 177.826 176.000 -0.041 0.000 0.975 508 Q CA 1.313 56.706 55.803 -0.683 0.000 0.866 508 Q CB -0.182 27.913 28.738 -1.072 0.000 0.915 508 Q HN 0.615 nan 8.270 nan 0.000 0.440 509 G N -0.893 107.884 108.800 -0.038 0.000 3.393 509 G HA2 -0.044 3.919 3.960 0.005 0.000 0.255 509 G HA3 -0.044 3.919 3.960 0.005 0.000 0.255 509 G C -0.147 174.820 174.900 0.112 0.000 1.097 509 G CA -0.369 44.762 45.100 0.052 0.000 0.780 509 G HN 0.205 nan 8.290 nan 0.000 0.540 510 H N 1.581 120.726 119.070 0.125 0.000 2.652 510 H HA 0.151 4.710 4.556 0.005 0.000 0.349 510 H C -1.300 174.141 175.328 0.187 0.000 1.099 510 H CA -1.391 54.741 56.048 0.139 0.000 1.417 510 H CB 2.323 32.182 29.762 0.162 0.000 1.457 510 H HN -0.050 nan 8.280 nan 0.000 0.568 511 P HA -0.208 nan 4.420 nan 0.000 0.216 511 P C 1.610 179.012 177.300 0.170 0.000 1.150 511 P CA 0.997 64.113 63.100 0.026 0.000 0.837 511 P CB -0.183 31.457 31.700 -0.101 0.000 0.786 512 F N 0.184 120.258 119.950 0.208 0.000 2.115 512 F HA -0.174 4.356 4.527 0.005 0.000 0.300 512 F C 1.430 177.138 175.800 -0.153 0.000 1.092 512 F CA 1.536 59.506 58.000 -0.051 0.000 1.245 512 F CB -0.659 38.181 39.000 -0.267 0.000 0.995 512 F HN -0.258 nan 8.300 nan 0.000 0.481 513 F N 0.303 120.444 119.950 0.318 0.000 2.701 513 F HA 0.269 4.800 4.527 0.005 0.000 0.295 513 F C 1.920 177.768 175.800 0.079 0.000 1.165 513 F CA -0.090 58.027 58.000 0.195 0.000 1.399 513 F CB -0.705 38.594 39.000 0.500 0.000 0.996 513 F HN -0.130 nan 8.300 nan 0.000 0.513 514 R N 0.389 120.964 120.500 0.126 0.000 2.119 514 R HA -0.029 4.313 4.340 0.005 0.000 0.222 514 R C 1.626 177.943 176.300 0.027 0.000 1.088 514 R CA 0.965 57.120 56.100 0.092 0.000 0.984 514 R CB -0.087 30.235 30.300 0.038 0.000 0.884 514 R HN 0.256 nan 8.270 nan 0.000 0.447 515 N N 0.323 118.997 118.700 -0.042 0.000 2.383 515 N HA 0.011 4.754 4.740 0.005 0.000 0.192 515 N C -0.770 174.680 175.510 -0.099 0.000 1.141 515 N CA 0.020 53.032 53.050 -0.064 0.000 0.851 515 N CB 0.683 39.118 38.487 -0.086 0.000 0.976 515 N HN -0.045 nan 8.380 nan 0.000 0.465 516 V N 2.054 121.876 119.914 -0.154 0.000 2.408 516 V HA 0.027 4.150 4.120 0.005 0.000 0.267 516 V C -0.078 175.826 176.094 -0.317 0.000 1.047 516 V CA -0.621 61.459 62.300 -0.367 0.000 0.937 516 V CB 0.872 32.199 31.823 -0.826 0.000 0.999 516 V HN 0.197 nan 8.190 nan 0.000 0.472 517 D N 3.607 123.904 120.400 -0.172 0.000 2.380 517 D HA 0.133 4.776 4.640 0.005 0.000 0.230 517 D C 0.420 176.725 176.300 0.007 0.000 1.154 517 D CA -0.385 53.600 54.000 -0.026 0.000 0.859 517 D CB 0.670 41.486 40.800 0.027 0.000 1.045 517 D HN 0.506 nan 8.370 nan 0.000 0.495 518 W N 2.138 123.473 121.300 0.058 0.000 2.699 518 W HA 0.033 4.697 4.660 0.005 0.000 0.249 518 W C 1.453 178.024 176.519 0.087 0.000 1.280 518 W CA -0.023 57.367 57.345 0.075 0.000 1.345 518 W CB 0.141 29.646 29.460 0.075 0.000 1.128 518 W HN 0.492 nan 8.180 nan 0.000 0.642 519 D N -0.462 120.093 120.400 0.257 0.000 2.149 519 D HA -0.091 4.552 4.640 0.005 0.000 0.206 519 D C 2.094 178.464 176.300 0.116 0.000 0.967 519 D CA 1.070 55.172 54.000 0.170 0.000 0.848 519 D CB -0.270 40.607 40.800 0.129 0.000 0.998 519 D HN 0.169 nan 8.370 nan 0.000 0.474 520 M N 0.175 119.832 119.600 0.095 0.000 2.460 520 M HA -0.120 4.363 4.480 0.005 0.000 0.263 520 M C 2.002 178.359 176.300 0.094 0.000 1.071 520 M CA 0.640 55.985 55.300 0.075 0.000 1.096 520 M CB 0.108 32.744 32.600 0.059 0.000 1.408 520 M HN -0.011 nan 8.290 nan 0.000 0.463 521 M N 0.222 119.883 119.600 0.101 0.000 2.134 521 M HA -0.120 4.363 4.480 0.005 0.000 0.262 521 M C 1.789 178.235 176.300 0.243 0.000 1.076 521 M CA 1.807 57.176 55.300 0.116 0.000 1.143 521 M CB -0.309 32.283 32.600 -0.013 0.000 1.346 521 M HN 0.108 nan 8.290 nan 0.000 0.421 522 E N -0.360 119.981 120.200 0.235 0.000 2.267 522 E HA -0.214 4.139 4.350 0.005 0.000 0.197 522 E C 1.214 177.772 176.600 -0.071 0.000 0.998 522 E CA 1.022 57.511 56.400 0.149 0.000 0.830 522 E CB 0.036 29.815 29.700 0.131 0.000 0.751 522 E HN 0.654 nan 8.360 nan 0.000 0.491 523 Q N -0.261 119.533 119.800 -0.010 0.000 2.220 523 Q HA 0.080 4.423 4.340 0.005 0.000 0.205 523 Q C -0.540 175.420 176.000 -0.065 0.000 0.865 523 Q CA -0.077 55.683 55.803 -0.071 0.000 0.960 523 Q CB 0.486 29.210 28.738 -0.023 0.000 1.097 523 Q HN 0.100 nan 8.270 nan 0.000 0.493 524 K N 0.161 120.549 120.400 -0.019 0.000 3.077 524 K HA -0.276 4.047 4.320 0.005 0.000 0.264 524 K C 0.357 177.004 176.600 0.078 0.000 1.008 524 K CA 0.528 56.794 56.287 -0.036 0.000 0.740 524 K CB -1.018 31.295 32.500 -0.312 0.000 1.273 524 K HN 0.363 nan 8.250 nan 0.000 0.477 525 Q N -0.252 119.620 119.800 0.121 0.000 2.352 525 Q HA 0.078 4.421 4.340 0.005 0.000 0.212 525 Q C 0.004 176.092 176.000 0.148 0.000 0.888 525 Q CA 0.048 55.918 55.803 0.111 0.000 0.934 525 Q CB 0.985 29.763 28.738 0.066 0.000 1.093 525 Q HN 0.185 nan 8.270 nan 0.000 0.523 526 V N 1.969 122.015 119.914 0.219 0.000 2.405 526 V HA 0.069 4.192 4.120 0.005 0.000 0.264 526 V C 0.337 176.598 176.094 0.278 0.000 1.048 526 V CA -0.462 61.983 62.300 0.241 0.000 0.966 526 V CB 0.766 32.772 31.823 0.305 0.000 1.015 526 V HN -0.047 nan 8.190 nan 0.000 0.477 527 V N 8.721 128.688 119.914 0.088 0.000 2.557 527 V HA 0.071 4.194 4.120 0.005 0.000 0.301 527 V C -1.666 174.232 176.094 -0.327 0.000 1.026 527 V CA -0.642 61.629 62.300 -0.048 0.000 1.137 527 V CB 0.459 32.237 31.823 -0.075 0.000 0.917 527 V HN 0.784 nan 8.190 nan 0.000 0.484 528 P HA 0.204 nan 4.420 nan 0.000 0.274 528 P C -1.836 174.944 177.300 -0.867 0.000 1.231 528 P CA -1.329 61.047 63.100 -1.206 0.000 0.790 528 P CB 0.177 31.385 31.700 -0.820 0.000 0.951 529 P HA 0.042 nan 4.420 nan 0.000 0.237 529 P C -0.347 176.727 177.300 -0.376 0.000 1.178 529 P CA 0.934 63.561 63.100 -0.789 0.000 0.766 529 P CB 0.142 31.032 31.700 -1.349 0.000 0.876 530 F N -0.163 119.554 119.950 -0.388 0.000 2.604 530 F HA 0.538 5.067 4.527 0.005 0.000 0.316 530 F C -1.230 174.506 175.800 -0.108 0.000 1.136 530 F CA -1.331 56.591 58.000 -0.130 0.000 0.989 530 F CB 1.801 40.829 39.000 0.047 0.000 1.258 530 F HN -0.490 nan 8.300 nan 0.000 0.451 531 K N 7.394 127.212 120.400 -0.970 0.000 2.316 531 K HA 0.468 4.791 4.320 0.005 0.000 0.267 531 K C -2.816 173.143 176.600 -1.069 0.000 1.025 531 K CA -2.110 53.704 56.287 -0.789 0.000 0.896 531 K CB 1.554 33.822 32.500 -0.388 0.000 1.124 531 K HN 0.386 nan 8.250 nan 0.000 0.451 532 P HA 0.025 nan 4.420 nan 0.000 0.267 532 P C -0.649 176.532 177.300 -0.198 0.000 1.200 532 P CA 0.087 62.968 63.100 -0.366 0.000 0.772 532 P CB 0.462 32.091 31.700 -0.119 0.000 0.855 533 N N 2.848 121.519 118.700 -0.049 0.000 2.408 533 N HA 0.197 4.940 4.740 0.005 0.000 0.257 533 N C -0.539 174.971 175.510 -0.001 0.000 1.064 533 N CA -0.191 52.851 53.050 -0.014 0.000 0.952 533 N CB 0.726 39.240 38.487 0.046 0.000 1.093 533 N HN 0.239 nan 8.380 nan 0.000 0.490 534 I N 1.256 121.821 120.570 -0.008 0.000 2.362 534 I HA 0.212 4.385 4.170 0.005 0.000 0.289 534 I C 0.378 176.511 176.117 0.027 0.000 0.994 534 I CA -0.347 60.961 61.300 0.013 0.000 1.158 534 I CB 1.177 39.182 38.000 0.008 0.000 1.315 534 I HN 0.307 nan 8.210 nan 0.000 0.451 535 S N 3.811 119.539 115.700 0.047 0.000 2.532 535 S HA 0.879 5.352 4.470 0.005 0.000 0.301 535 S C 0.154 174.781 174.600 0.046 0.000 1.083 535 S CA 0.482 58.707 58.200 0.042 0.000 1.025 535 S CB 1.673 64.900 63.200 0.046 0.000 1.056 535 S HN 1.198 nan 8.310 nan 0.000 0.494 536 G N 3.022 111.830 108.800 0.012 0.000 2.642 536 G HA2 -0.225 3.738 3.960 0.005 0.000 0.231 536 G HA3 -0.225 3.738 3.960 0.005 0.000 0.231 536 G C 0.397 175.245 174.900 -0.086 0.000 1.338 536 G CA 0.481 45.568 45.100 -0.021 0.000 0.883 536 G HN 0.786 nan 8.290 nan 0.000 0.570 537 E N -1.066 119.000 120.200 -0.224 0.000 2.204 537 E HA 0.058 4.411 4.350 0.005 0.000 0.194 537 E C 1.612 177.872 176.600 -0.567 0.000 0.989 537 E CA 1.615 57.692 56.400 -0.538 0.000 0.824 537 E CB -0.073 29.058 29.700 -0.950 0.000 0.756 537 E HN 0.421 nan 8.360 nan 0.000 0.477 538 F N -1.771 118.242 119.950 0.105 0.000 2.880 538 F HA 0.330 4.860 4.527 0.005 0.000 0.346 538 F C 0.960 176.929 175.800 0.281 0.000 1.054 538 F CA 0.333 58.434 58.000 0.169 0.000 1.151 538 F CB 1.192 40.263 39.000 0.119 0.000 1.066 538 F HN 0.009 nan 8.300 nan 0.000 0.566 539 G N 1.705 110.707 108.800 0.337 0.000 2.289 539 G HA2 -0.272 3.691 3.960 0.005 0.000 0.280 539 G HA3 -0.272 3.691 3.960 0.005 0.000 0.280 539 G C 0.666 175.766 174.900 0.334 0.000 1.089 539 G CA 0.337 45.593 45.100 0.261 0.000 0.939 539 G HN 0.402 nan 8.290 nan 0.000 0.499 540 L N -0.872 120.570 121.223 0.365 0.000 2.599 540 L HA 0.141 4.484 4.340 0.005 0.000 0.230 540 L C 1.970 179.031 176.870 0.319 0.000 1.141 540 L CA 0.419 55.534 54.840 0.458 0.000 0.877 540 L CB 0.081 42.360 42.059 0.367 0.000 1.009 540 L HN 0.126 nan 8.230 nan 0.000 0.447 541 D N -0.155 120.341 120.400 0.160 0.000 2.347 541 D HA -0.067 4.576 4.640 0.005 0.000 0.215 541 D C 1.549 177.838 176.300 -0.018 0.000 0.976 541 D CA 0.616 54.667 54.000 0.086 0.000 0.884 541 D CB 0.120 40.967 40.800 0.077 0.000 0.915 541 D HN 0.202 nan 8.370 nan 0.000 0.526 542 N N -0.406 118.204 118.700 -0.149 0.000 2.336 542 N HA 0.005 4.748 4.740 0.005 0.000 0.189 542 N C -0.156 175.028 175.510 -0.544 0.000 1.113 542 N CA 0.076 52.905 53.050 -0.368 0.000 0.858 542 N CB 0.364 38.615 38.487 -0.393 0.000 0.970 542 N HN 0.165 nan 8.380 nan 0.000 0.471 543 F N 0.869 120.793 119.950 -0.043 0.000 2.377 543 F HA 0.178 4.708 4.527 0.005 0.000 0.328 543 F C 1.068 176.867 175.800 -0.000 0.000 1.094 543 F CA -1.235 56.773 58.000 0.013 0.000 1.093 543 F CB 0.682 39.752 39.000 0.117 0.000 1.214 543 F HN -0.208 nan 8.300 nan 0.000 0.518 544 D N 0.815 121.373 120.400 0.262 0.000 2.417 544 D HA -0.016 4.627 4.640 0.005 0.000 0.250 544 D C 1.200 177.502 176.300 0.004 0.000 1.166 544 D CA 0.233 54.257 54.000 0.041 0.000 0.881 544 D CB 1.173 41.907 40.800 -0.111 0.000 1.164 544 D HN 0.545 nan 8.370 nan 0.000 0.467 545 S N 3.033 118.718 115.700 -0.024 0.000 2.442 545 S HA -0.273 4.200 4.470 0.005 0.000 0.236 545 S C 1.708 176.265 174.600 -0.072 0.000 1.007 545 S CA 1.319 59.517 58.200 -0.003 0.000 0.965 545 S CB -0.302 62.904 63.200 0.010 0.000 0.773 545 S HN 0.702 nan 8.310 nan 0.000 0.504 546 Q N -0.080 119.586 119.800 -0.224 0.000 2.152 546 Q HA -0.181 4.162 4.340 0.005 0.000 0.206 546 Q C 1.346 177.186 176.000 -0.266 0.000 0.985 546 Q CA 1.962 57.567 55.803 -0.330 0.000 0.863 546 Q CB -0.264 28.125 28.738 -0.581 0.000 0.904 546 Q HN 0.677 nan 8.270 nan 0.000 0.422 547 F N 0.061 120.030 119.950 0.032 0.000 2.220 547 F HA 0.002 4.532 4.527 0.005 0.000 0.290 547 F C 2.725 178.529 175.800 0.006 0.000 1.080 547 F CA 1.424 59.432 58.000 0.014 0.000 1.318 547 F CB -1.148 37.857 39.000 0.010 0.000 1.063 547 F HN 0.189 nan 8.300 nan 0.000 0.498 548 T N -2.396 112.270 114.554 0.187 0.000 3.051 548 T HA -0.081 4.272 4.350 0.005 0.000 0.269 548 T C 1.370 176.118 174.700 0.081 0.000 1.127 548 T CA 1.041 63.213 62.100 0.120 0.000 1.107 548 T CB -0.438 68.515 68.868 0.142 0.000 0.898 548 T HN 0.088 nan 8.240 nan 0.000 0.517 549 N N 1.218 119.956 118.700 0.064 0.000 2.336 549 N HA 0.128 4.871 4.740 0.005 0.000 0.189 549 N C 0.248 175.784 175.510 0.043 0.000 1.113 549 N CA 0.111 53.188 53.050 0.044 0.000 0.858 549 N CB 0.149 38.650 38.487 0.025 0.000 0.970 549 N HN 0.667 nan 8.380 nan 0.000 0.471 550 E N 1.882 122.118 120.200 0.059 0.000 2.404 550 E HA 0.088 4.441 4.350 0.005 0.000 0.261 550 E C -2.072 174.553 176.600 0.041 0.000 1.074 550 E CA -1.374 55.059 56.400 0.055 0.000 0.917 550 E CB 0.346 30.093 29.700 0.078 0.000 0.965 550 E HN 0.143 nan 8.360 nan 0.000 0.433 551 P HA -0.034 nan 4.420 nan 0.000 0.266 551 P C -0.463 176.852 177.300 0.025 0.000 1.195 551 P CA 0.060 63.178 63.100 0.028 0.000 0.768 551 P CB 0.478 32.193 31.700 0.026 0.000 0.838 552 V N 4.561 124.487 119.914 0.019 0.000 2.276 552 V HA 0.139 4.261 4.120 0.005 0.000 0.249 552 V C 0.696 176.799 176.094 0.015 0.000 1.160 552 V CA 0.467 62.773 62.300 0.010 0.000 1.042 552 V CB -1.282 30.542 31.823 0.001 0.000 1.224 552 V HN 0.721 nan 8.190 nan 0.000 0.496 553 Q N 3.657 123.470 119.800 0.021 0.000 2.633 553 Q HA 0.752 5.095 4.340 0.005 0.000 0.289 553 Q C -1.598 174.426 176.000 0.040 0.000 0.940 553 Q CA -1.093 54.728 55.803 0.030 0.000 0.785 553 Q CB 1.949 30.703 28.738 0.027 0.000 1.467 553 Q HN 0.310 nan 8.270 nan 0.000 0.401 557 D N 0.633 121.043 120.400 0.017 0.000 2.362 557 D HA 0.309 4.952 4.640 0.005 0.000 0.242 557 D C -0.429 175.877 176.300 0.011 0.000 1.132 557 D CA 0.472 54.480 54.000 0.012 0.000 0.907 557 D CB 0.640 41.448 40.800 0.013 0.000 1.195 557 D HN 0.227 nan 8.370 nan 0.000 0.429 558 D N 0.476 120.881 120.400 0.008 0.000 2.414 558 D HA 0.147 4.790 4.640 0.005 0.000 0.232 558 D C -0.203 176.102 176.300 0.009 0.000 1.070 558 D CA -0.442 53.563 54.000 0.009 0.000 0.839 558 D CB 0.872 41.677 40.800 0.009 0.000 1.079 558 D HN 0.138 nan 8.370 nan 0.000 0.521 559 D N 1.596 122.002 120.400 0.010 0.000 2.348 559 D HA -0.065 4.578 4.640 0.005 0.000 0.216 559 D C 1.028 177.335 176.300 0.011 0.000 0.970 559 D CA 0.519 54.525 54.000 0.011 0.000 0.889 559 D CB 0.539 41.345 40.800 0.011 0.000 0.912 559 D HN 0.417 nan 8.370 nan 0.000 0.524 560 D N -0.168 120.239 120.400 0.011 0.000 2.224 560 D HA -0.059 4.584 4.640 0.005 0.000 0.205 560 D C 1.605 177.912 176.300 0.013 0.000 0.965 560 D CA 0.664 54.670 54.000 0.011 0.000 0.852 560 D CB 0.395 41.202 40.800 0.011 0.000 0.947 560 D HN 0.238 nan 8.370 nan 0.000 0.494 561 I N 0.006 120.583 120.570 0.012 0.000 2.556 561 I HA -0.129 4.044 4.170 0.005 0.000 0.251 561 I C 2.393 178.518 176.117 0.014 0.000 1.105 561 I CA 0.492 61.800 61.300 0.013 0.000 1.436 561 I CB -0.403 37.603 38.000 0.010 0.000 1.139 561 I HN -0.193 nan 8.210 nan 0.000 0.438 562 V N 0.487 120.407 119.914 0.010 0.000 2.548 562 V HA -0.148 3.975 4.120 0.005 0.000 0.249 562 V C 2.613 178.717 176.094 0.017 0.000 1.055 562 V CA 1.294 63.599 62.300 0.009 0.000 1.065 562 V CB -0.681 31.144 31.823 0.004 0.000 0.681 562 V HN 0.326 nan 8.190 nan 0.000 0.462 563 R N 0.312 120.822 120.500 0.017 0.000 2.139 563 R HA -0.186 4.157 4.340 0.005 0.000 0.243 563 R C 2.095 178.410 176.300 0.025 0.000 1.145 563 R CA 1.398 57.510 56.100 0.020 0.000 0.976 563 R CB -0.158 30.152 30.300 0.017 0.000 0.866 563 R HN 0.490 nan 8.270 nan 0.000 0.449 564 K N -0.087 120.329 120.400 0.026 0.000 2.426 564 K HA 0.125 4.448 4.320 0.005 0.000 0.193 564 K C 0.434 177.061 176.600 0.043 0.000 1.028 564 K CA 0.058 56.363 56.287 0.030 0.000 1.047 564 K CB 0.265 32.781 32.500 0.026 0.000 0.821 564 K HN 0.128 nan 8.250 nan 0.000 0.513 565 I N 2.172 122.773 120.570 0.053 0.000 2.556 565 I HA -0.071 4.102 4.170 0.005 0.000 0.284 565 I C 0.293 176.470 176.117 0.100 0.000 1.114 565 I CA -0.147 61.206 61.300 0.089 0.000 1.418 565 I CB 0.337 38.388 38.000 0.085 0.000 1.394 565 I HN -0.036 nan 8.210 nan 0.000 0.552 566 D N 6.562 127.030 120.400 0.113 0.000 2.422 566 D HA 0.038 4.681 4.640 0.005 0.000 0.227 566 D C 0.941 177.313 176.300 0.119 0.000 1.190 566 D CA -0.126 53.918 54.000 0.074 0.000 0.905 566 D CB 0.824 41.632 40.800 0.013 0.000 1.034 566 D HN 0.363 nan 8.370 nan 0.000 0.507 567 Q N 1.469 121.351 119.800 0.137 0.000 2.224 567 Q HA -0.110 4.233 4.340 0.005 0.000 0.203 567 Q C 1.857 177.945 176.000 0.147 0.000 0.970 567 Q CA 0.761 56.693 55.803 0.215 0.000 0.865 567 Q CB -0.237 28.584 28.738 0.140 0.000 0.922 567 Q HN 0.599 nan 8.270 nan 0.000 0.445 568 S N 0.269 115.994 115.700 0.042 0.000 2.442 568 S HA -0.140 4.333 4.470 0.005 0.000 0.236 568 S C 1.680 176.225 174.600 -0.091 0.000 1.007 568 S CA 0.998 59.196 58.200 -0.003 0.000 0.965 568 S CB -0.037 63.156 63.200 -0.011 0.000 0.773 568 S HN 0.147 nan 8.310 nan 0.000 0.504 569 E N 0.793 120.848 120.200 -0.242 0.000 2.333 569 E HA 0.045 4.398 4.350 0.005 0.000 0.198 569 E C 0.344 176.528 176.600 -0.695 0.000 1.007 569 E CA 0.857 56.930 56.400 -0.545 0.000 0.845 569 E CB -0.301 28.899 29.700 -0.832 0.000 0.766 569 E HN 0.809 nan 8.360 nan 0.000 0.507 570 F N -0.154 119.791 119.950 -0.008 0.000 2.698 570 F HA 0.295 4.825 4.527 0.005 0.000 0.304 570 F C 0.344 176.178 175.800 0.057 0.000 1.108 570 F CA -0.547 57.446 58.000 -0.011 0.000 1.263 570 F CB 0.333 39.271 39.000 -0.103 0.000 1.013 570 F HN -0.244 nan 8.300 nan 0.000 0.532 571 E N 0.610 120.888 120.200 0.131 0.000 2.452 571 E HA 0.228 4.581 4.350 0.005 0.000 0.261 571 E C 1.265 177.943 176.600 0.130 0.000 0.987 571 E CA 0.927 57.396 56.400 0.116 0.000 0.926 571 E CB 0.402 30.137 29.700 0.059 0.000 0.934 571 E HN 0.500 nan 8.360 nan 0.000 0.452 572 G N 3.179 112.056 108.800 0.129 0.000 2.168 572 G HA2 -0.340 3.623 3.960 0.005 0.000 0.257 572 G HA3 -0.340 3.623 3.960 0.005 0.000 0.257 572 G C 0.411 175.388 174.900 0.130 0.000 0.997 572 G CA 0.499 45.662 45.100 0.105 0.000 0.708 572 G HN 0.630 nan 8.290 nan 0.000 0.520 573 F N 1.178 121.155 119.950 0.045 0.000 2.171 573 F HA 0.203 4.733 4.527 0.005 0.000 0.300 573 F C 1.497 177.300 175.800 0.006 0.000 1.090 573 F CA 1.267 59.273 58.000 0.010 0.000 1.293 573 F CB -0.028 38.984 39.000 0.021 0.000 1.013 573 F HN 0.288 nan 8.300 nan 0.000 0.486 574 E N 0.144 120.362 120.200 0.030 0.000 2.534 574 E HA 0.030 4.383 4.350 0.005 0.000 0.264 574 E C -1.220 175.350 176.600 -0.049 0.000 0.981 574 E CA 0.998 57.388 56.400 -0.017 0.000 0.948 574 E CB -0.046 29.697 29.700 0.072 0.000 0.934 574 E HN 0.376 nan 8.360 nan 0.000 0.459 575 Y N 1.651 121.818 120.300 -0.221 0.000 2.521 575 Y HA 0.491 5.043 4.550 0.005 0.000 0.332 575 Y C -1.761 174.045 175.900 -0.157 0.000 1.121 575 Y CA -0.772 57.207 58.100 -0.200 0.000 1.037 575 Y CB 1.086 39.374 38.460 -0.285 0.000 1.330 575 Y HN 0.475 nan 8.280 nan 0.000 0.452 576 I N 5.222 125.198 120.570 -0.991 0.000 2.582 576 I HA 0.313 4.486 4.170 0.005 0.000 0.292 576 I C -0.900 174.520 176.117 -1.162 0.000 1.066 576 I CA -1.119 59.664 61.300 -0.862 0.000 1.053 576 I CB 2.152 39.886 38.000 -0.443 0.000 1.241 576 I HN 0.791 nan 8.210 nan 0.000 0.421 577 N N 6.871 125.089 118.700 -0.803 0.000 2.374 577 N HA 0.124 4.867 4.740 0.005 0.000 0.241 577 N C -2.013 173.343 175.510 -0.257 0.000 1.262 577 N CA -0.719 52.098 53.050 -0.388 0.000 0.880 577 N CB 0.341 38.762 38.487 -0.110 0.000 1.105 577 N HN 0.346 nan 8.380 nan 0.000 0.438 578 P HA 0.118 nan 4.420 nan 0.000 0.255 578 P C -0.144 177.136 177.300 -0.032 0.000 1.248 578 P CA 0.160 63.220 63.100 -0.066 0.000 0.807 578 P CB 0.326 32.023 31.700 -0.005 0.000 1.150 579 L N 0.000 121.211 121.223 -0.020 0.000 2.949 579 L HA 0.000 4.343 4.340 0.005 0.000 0.249 579 L CA 0.000 54.842 54.840 0.004 0.000 0.813 579 L CB 0.000 42.078 42.059 0.032 0.000 0.961 579 L HN 0.000 nan 8.230 nan 0.000 0.502