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 3bji_1_B DATA FIRST_RESID 189 DATA SEQUENCE MTEYDKRCCC LREIQQTEEK YTDTLGSIQQ HFLKPLQRFL KPQDIEIIFI DATA SEQUENCE NIEDLLRVHT HFLKEMKEAL GTPGAANLYQ VFIKYKERFL VYGRYCSQVE DATA SEQUENCE SASKHLDRVA AAREDVQMKL EECSQRANNG RFTLRDLLMV PMQRVLKYHL DATA SEQUENCE LLQELVKHTQ EAMEKENLRL ALDAMRDLAQ CVNEVKRDNE TLRQITNFQL DATA SEQUENCE SIENLDQSLA HYGRPKIDGE LKITSVERRS KMDRYAFLLD KALLICKRRG DATA SEQUENCE DSYDLKDFVN LHSFQVRDDX XXXXXNKKWS HMFLLIEXXX XQGYELFFKT DATA SEQUENCE RELKKKWMEQ FEMAISNIYP ENATANGHDF QMFSFEETTS CKACQMLLRG DATA SEQUENCE TFYQGYRCHR CRASAHKECL GRVPPCGG 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 189 M HA 0.000 nan 4.480 nan 0.000 0.227 189 M C 0.000 176.291 176.300 -0.015 0.000 1.140 189 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 189 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 190 T N -0.596 113.963 114.554 0.009 0.000 2.904 190 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 190 T C 0.840 175.547 174.700 0.011 0.000 1.018 190 T CA -0.459 61.657 62.100 0.027 0.000 1.075 190 T CB 1.309 70.216 68.868 0.066 0.000 0.986 190 T HN 0.675 nan 8.240 nan 0.000 0.523 191 E N 0.452 120.664 120.200 0.021 0.000 2.136 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.208 191 E C 1.438 178.062 176.600 0.039 0.000 1.035 191 E CA 1.800 58.214 56.400 0.022 0.000 0.838 191 E CB -0.845 28.909 29.700 0.089 0.000 0.748 191 E HN 0.861 nan 8.360 nan 0.000 0.459 192 Y N 1.500 121.792 120.300 -0.014 0.000 2.114 192 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 192 Y C 1.822 177.711 175.900 -0.020 0.000 1.165 192 Y CA 2.196 60.292 58.100 -0.006 0.000 1.148 192 Y CB -0.123 38.335 38.460 -0.003 0.000 0.972 192 Y HN 0.048 nan 8.280 nan 0.000 0.504 193 D N 0.024 120.491 120.400 0.112 0.000 2.097 193 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 193 D C 2.038 178.279 176.300 -0.099 0.000 0.989 193 D CA 1.517 55.528 54.000 0.017 0.000 0.827 193 D CB -0.249 40.577 40.800 0.043 0.000 0.966 193 D HN 0.406 nan 8.370 nan 0.000 0.456 194 K N 0.419 120.731 120.400 -0.146 0.000 2.097 194 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 194 K C 2.211 178.714 176.600 -0.162 0.000 1.049 194 K CA 0.616 56.754 56.287 -0.248 0.000 0.933 194 K CB -0.013 32.120 32.500 -0.612 0.000 0.717 194 K HN -0.019 nan 8.250 nan 0.000 0.442 195 R N 0.493 120.914 120.500 -0.132 0.000 2.115 195 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 195 R C 2.109 178.319 176.300 -0.150 0.000 1.111 195 R CA 1.288 57.331 56.100 -0.095 0.000 0.976 195 R CB -0.155 30.083 30.300 -0.103 0.000 0.870 195 R HN 0.230 nan 8.270 nan 0.000 0.445 196 C N -0.870 118.294 119.300 -0.227 0.000 2.457 196 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 196 C C 2.799 177.738 174.990 -0.085 0.000 1.309 196 C CA 0.037 58.949 59.018 -0.177 0.000 1.735 196 C CB -0.864 26.761 27.740 -0.192 0.000 1.992 196 C HN 0.659 nan 8.230 nan 0.000 0.493 197 C N -0.342 118.914 119.300 -0.074 0.000 2.432 197 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 197 C C 3.044 178.021 174.990 -0.020 0.000 1.249 197 C CA 1.327 60.319 59.018 -0.042 0.000 1.725 197 C CB -1.558 26.153 27.740 -0.048 0.000 2.028 197 C HN 0.819 nan 8.230 nan 0.000 0.477 198 C N 0.455 119.747 119.300 -0.013 0.000 2.436 198 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 198 C C 2.642 177.647 174.990 0.025 0.000 1.241 198 C CA 1.245 60.275 59.018 0.020 0.000 1.721 198 C CB -1.523 26.250 27.740 0.055 0.000 2.043 198 C HN 0.630 nan 8.230 nan 0.000 0.472 199 L N 0.768 121.999 121.223 0.013 0.000 2.081 199 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 199 L C 3.013 179.896 176.870 0.023 0.000 1.080 199 L CA 1.951 56.807 54.840 0.026 0.000 0.754 199 L CB -0.780 41.280 42.059 0.002 0.000 0.893 199 L HN 0.426 nan 8.230 nan 0.000 0.433 200 R N 0.344 120.847 120.500 0.005 0.000 2.090 200 R HA -0.193 4.147 4.340 -0.000 0.000 0.228 200 R C 2.123 178.433 176.300 0.017 0.000 1.110 200 R CA 1.633 57.737 56.100 0.007 0.000 0.973 200 R CB -0.115 30.183 30.300 -0.004 0.000 0.869 200 R HN 0.438 nan 8.270 nan 0.000 0.440 201 E N 0.547 120.757 120.200 0.018 0.000 2.051 201 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 201 E C 2.111 178.735 176.600 0.039 0.000 0.991 201 E CA 1.504 57.916 56.400 0.019 0.000 0.799 201 E CB -0.128 29.578 29.700 0.009 0.000 0.748 201 E HN 0.369 nan 8.360 nan 0.000 0.449 202 I N 0.962 121.572 120.570 0.067 0.000 2.087 202 I HA -0.373 3.797 4.170 -0.000 0.000 0.240 202 I C 2.926 179.111 176.117 0.114 0.000 1.054 202 I CA 1.690 63.066 61.300 0.126 0.000 1.311 202 I CB -0.452 37.661 38.000 0.189 0.000 1.024 202 I HN 0.324 nan 8.210 nan 0.000 0.402 203 Q N 0.475 120.317 119.800 0.070 0.000 2.020 203 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 203 Q C 2.286 178.316 176.000 0.050 0.000 0.982 203 Q CA 1.792 57.621 55.803 0.044 0.000 0.838 203 Q CB -0.047 28.700 28.738 0.016 0.000 0.899 203 Q HN 0.568 nan 8.270 nan 0.000 0.423 204 Q N -0.615 119.209 119.800 0.040 0.000 2.124 204 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 204 Q C 2.120 178.148 176.000 0.046 0.000 0.977 204 Q CA 1.970 57.795 55.803 0.036 0.000 0.850 204 Q CB -0.099 28.653 28.738 0.023 0.000 0.901 204 Q HN 0.568 nan 8.270 nan 0.000 0.429 205 T N -1.522 113.061 114.554 0.048 0.000 2.851 205 T HA -0.125 4.225 4.350 -0.000 0.000 0.262 205 T C 1.711 176.469 174.700 0.096 0.000 1.043 205 T CA 1.154 63.278 62.100 0.040 0.000 1.140 205 T CB -0.122 68.740 68.868 -0.010 0.000 0.872 205 T HN 0.076 nan 8.240 nan 0.000 0.446 206 E N 1.708 121.995 120.200 0.145 0.000 2.085 206 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 206 E C 2.185 178.902 176.600 0.195 0.000 0.994 206 E CA 1.557 58.101 56.400 0.241 0.000 0.801 206 E CB -0.413 29.445 29.700 0.262 0.000 0.743 206 E HN 0.723 nan 8.360 nan 0.000 0.453 207 E N -0.379 119.891 120.200 0.116 0.000 2.051 207 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 207 E C 1.909 178.551 176.600 0.070 0.000 0.991 207 E CA 1.476 57.924 56.400 0.081 0.000 0.799 207 E CB -0.102 29.629 29.700 0.052 0.000 0.748 207 E HN -0.024 nan 8.360 nan 0.000 0.449 208 K N 0.150 120.591 120.400 0.069 0.000 2.057 208 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 208 K C 1.952 178.591 176.600 0.065 0.000 1.049 208 K CA 1.351 57.670 56.287 0.053 0.000 0.931 208 K CB -0.606 31.918 32.500 0.039 0.000 0.714 208 K HN 0.169 nan 8.250 nan 0.000 0.440 209 Y N 1.132 121.409 120.300 -0.039 0.000 2.114 209 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 209 Y C 2.103 177.972 175.900 -0.051 0.000 1.143 209 Y CA 2.337 60.389 58.100 -0.080 0.000 1.135 209 Y CB -0.874 37.514 38.460 -0.120 0.000 0.980 209 Y HN 0.111 nan 8.280 nan 0.000 0.499 210 T N 0.653 115.138 114.554 -0.116 0.000 2.635 210 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 210 T C 1.418 176.042 174.700 -0.127 0.000 1.040 210 T CA 1.928 63.937 62.100 -0.152 0.000 1.156 210 T CB -0.507 68.383 68.868 0.036 0.000 0.863 210 T HN 0.391 nan 8.240 nan 0.000 0.430 211 D N 0.620 120.993 120.400 -0.045 0.000 2.182 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 211 D C 2.292 178.575 176.300 -0.030 0.000 0.986 211 D CA 1.293 55.285 54.000 -0.013 0.000 0.847 211 D CB -0.592 40.218 40.800 0.018 0.000 0.942 211 D HN 0.421 nan 8.370 nan 0.000 0.467 212 T N 1.033 115.536 114.554 -0.084 0.000 2.812 212 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 212 T C 1.914 176.542 174.700 -0.120 0.000 1.042 212 T CA 0.187 62.233 62.100 -0.090 0.000 1.140 212 T CB -0.141 68.659 68.868 -0.113 0.000 0.870 212 T HN -0.008 nan 8.240 nan 0.000 0.445 213 L N 1.789 122.849 121.223 -0.271 0.000 1.944 213 L HA -0.028 4.312 4.340 -0.000 0.000 0.218 213 L C 2.967 179.796 176.870 -0.068 0.000 1.075 213 L CA 2.144 56.845 54.840 -0.232 0.000 0.767 213 L CB -1.729 40.117 42.059 -0.356 0.000 0.890 213 L HN 0.389 nan 8.230 nan 0.000 0.434 214 G N -1.843 106.929 108.800 -0.047 0.000 2.545 214 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.222 214 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.222 214 G C 1.874 176.835 174.900 0.102 0.000 1.126 214 G CA 1.456 46.569 45.100 0.021 0.000 0.754 214 G HN 0.484 nan 8.290 nan 0.000 0.583 215 S N -0.052 115.737 115.700 0.148 0.000 2.402 215 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 215 S C 2.396 177.233 174.600 0.396 0.000 1.021 215 S CA 0.988 59.386 58.200 0.331 0.000 0.974 215 S CB -0.246 63.074 63.200 0.199 0.000 0.800 215 S HN 0.410 nan 8.310 nan 0.000 0.484 216 I N 1.063 121.780 120.570 0.246 0.000 2.202 216 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 216 I C 2.852 179.097 176.117 0.214 0.000 1.091 216 I CA 1.478 62.944 61.300 0.276 0.000 1.368 216 I CB -0.460 37.626 38.000 0.144 0.000 1.058 216 I HN 0.446 nan 8.210 nan 0.000 0.410 217 Q N 0.487 120.333 119.800 0.077 0.000 2.002 217 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 217 Q C 2.329 178.318 176.000 -0.018 0.000 0.988 217 Q CA 1.671 57.455 55.803 -0.032 0.000 0.843 217 Q CB 0.090 28.807 28.738 -0.034 0.000 0.908 217 Q HN 0.450 nan 8.270 nan 0.000 0.420 218 Q N -0.720 119.087 119.800 0.011 0.000 2.062 218 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 218 Q C 1.900 177.803 176.000 -0.161 0.000 0.967 218 Q CA 1.258 56.998 55.803 -0.106 0.000 0.832 218 Q CB -0.259 28.366 28.738 -0.188 0.000 0.899 218 Q HN 0.629 nan 8.270 nan 0.000 0.442 219 H N -1.560 117.509 119.070 -0.001 0.000 2.548 219 H HA 0.102 4.658 4.556 -0.000 0.000 0.268 219 H C 0.892 175.992 175.328 -0.380 0.000 0.975 219 H CA 0.597 56.543 56.048 -0.170 0.000 1.195 219 H CB 0.366 30.011 29.762 -0.194 0.000 1.397 219 H HN 0.173 nan 8.280 nan 0.000 0.572 220 F N -1.064 118.952 119.950 0.110 0.000 2.463 220 F HA -0.003 4.524 4.527 0.000 0.000 0.271 220 F C 2.018 177.831 175.800 0.021 0.000 0.888 220 F CA -0.279 57.792 58.000 0.118 0.000 1.149 220 F CB -0.301 38.840 39.000 0.235 0.000 1.071 220 F HN -0.094 nan 8.300 nan 0.000 0.802 221 L N 1.041 122.241 121.223 -0.038 0.000 1.961 221 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 221 L C 2.290 179.058 176.870 -0.171 0.000 1.075 221 L CA 2.126 56.672 54.840 -0.489 0.000 0.749 221 L CB -1.174 40.356 42.059 -0.881 0.000 0.890 221 L HN -0.090 nan 8.230 nan 0.000 0.433 222 K N -0.081 120.245 120.400 -0.123 0.000 2.032 222 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 222 K C 0.236 176.832 176.600 -0.006 0.000 1.054 222 K CA 2.066 58.316 56.287 -0.062 0.000 0.941 222 K CB -2.320 30.141 32.500 -0.065 0.000 0.720 222 K HN 0.529 nan 8.250 nan 0.000 0.449 223 P HA -0.108 nan 4.420 nan 0.000 0.214 223 P C 1.519 178.898 177.300 0.132 0.000 1.163 223 P CA 1.319 64.444 63.100 0.042 0.000 0.889 223 P CB -0.145 31.537 31.700 -0.030 0.000 0.790 224 L N -0.877 120.412 121.223 0.110 0.000 2.265 224 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 224 L C 2.431 179.458 176.870 0.261 0.000 1.117 224 L CA 1.217 56.164 54.840 0.178 0.000 0.782 224 L CB -0.925 41.263 42.059 0.214 0.000 0.914 224 L HN 0.046 nan 8.230 nan 0.000 0.441 225 Q N -0.178 119.725 119.800 0.172 0.000 2.364 225 Q HA -0.203 4.137 4.340 -0.000 0.000 0.209 225 Q C 2.516 178.603 176.000 0.144 0.000 0.977 225 Q CA 1.395 57.280 55.803 0.136 0.000 0.885 225 Q CB -0.258 28.518 28.738 0.063 0.000 0.941 225 Q HN 0.625 nan 8.270 nan 0.000 0.464 226 R N -0.034 120.593 120.500 0.210 0.000 2.275 226 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 226 R C 1.152 177.450 176.300 -0.004 0.000 0.989 226 R CA 0.845 57.007 56.100 0.103 0.000 1.016 226 R CB -0.616 29.738 30.300 0.091 0.000 0.918 226 R HN 0.311 nan 8.270 nan 0.000 0.473 227 F N -1.291 118.683 119.950 0.041 0.000 2.747 227 F HA 0.415 4.942 4.527 -0.000 0.000 0.305 227 F C 0.518 176.347 175.800 0.049 0.000 1.065 227 F CA -0.388 57.637 58.000 0.042 0.000 1.230 227 F CB 0.836 39.864 39.000 0.046 0.000 1.027 227 F HN -0.078 nan 8.300 nan 0.000 0.607 228 L N 0.916 122.292 121.223 0.256 0.000 2.334 228 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 228 L C -0.182 176.771 176.870 0.139 0.000 1.013 228 L CA -1.162 53.789 54.840 0.184 0.000 0.816 228 L CB 1.574 43.751 42.059 0.195 0.000 1.278 228 L HN -0.174 nan 8.230 nan 0.000 0.431 229 K N 2.075 122.548 120.400 0.120 0.000 2.448 229 K HA 0.053 4.373 4.320 -0.000 0.000 0.278 229 K C -1.699 174.966 176.600 0.108 0.000 1.009 229 K CA -1.312 55.034 56.287 0.099 0.000 0.995 229 K CB 0.535 33.091 32.500 0.093 0.000 0.917 229 K HN 0.268 nan 8.250 nan 0.000 0.481 230 P HA -0.240 nan 4.420 nan 0.000 0.218 230 P C 1.238 178.591 177.300 0.089 0.000 1.146 230 P CA 1.276 64.427 63.100 0.084 0.000 0.820 230 P CB 0.169 31.903 31.700 0.057 0.000 0.778 231 Q N -0.383 119.463 119.800 0.077 0.000 2.083 231 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 231 Q C 1.457 177.504 176.000 0.078 0.000 0.969 231 Q CA 1.382 57.219 55.803 0.056 0.000 0.838 231 Q CB -0.371 28.386 28.738 0.033 0.000 0.900 231 Q HN 0.206 nan 8.270 nan 0.000 0.436 232 D N 0.560 121.054 120.400 0.158 0.000 2.158 232 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 232 D C 1.861 178.296 176.300 0.225 0.000 0.995 232 D CA 1.076 55.242 54.000 0.277 0.000 0.846 232 D CB -0.125 40.827 40.800 0.253 0.000 0.941 232 D HN 0.375 nan 8.370 nan 0.000 0.456 233 I N 1.426 122.124 120.570 0.214 0.000 2.333 233 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 233 I C 2.374 178.669 176.117 0.296 0.000 1.106 233 I CA 0.742 62.233 61.300 0.319 0.000 1.411 233 I CB -0.305 37.870 38.000 0.292 0.000 1.082 233 I HN 0.065 nan 8.210 nan 0.000 0.420 234 E N 1.417 121.718 120.200 0.169 0.000 2.265 234 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 234 E C 2.081 178.725 176.600 0.072 0.000 0.996 234 E CA 1.225 57.696 56.400 0.118 0.000 0.832 234 E CB -0.233 29.506 29.700 0.064 0.000 0.756 234 E HN 0.536 nan 8.360 nan 0.000 0.491 235 I N 0.952 121.547 120.570 0.041 0.000 2.296 235 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 235 I C 2.549 178.635 176.117 -0.050 0.000 1.087 235 I CA 0.712 61.994 61.300 -0.029 0.000 1.393 235 I CB -0.153 37.783 38.000 -0.106 0.000 1.093 235 I HN 0.002 nan 8.210 nan 0.000 0.421 236 I N 0.100 120.631 120.570 -0.066 0.000 2.361 236 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 236 I C 1.748 177.577 176.117 -0.479 0.000 1.133 236 I CA 1.744 62.849 61.300 -0.324 0.000 1.413 236 I CB -0.096 37.585 38.000 -0.532 0.000 1.073 236 I HN 0.117 nan 8.210 nan 0.000 0.424 237 F N -0.378 119.593 119.950 0.035 0.000 2.720 237 F HA 0.287 4.814 4.527 -0.000 0.000 0.301 237 F C 1.367 177.198 175.800 0.051 0.000 1.103 237 F CA -0.305 57.726 58.000 0.050 0.000 1.291 237 F CB -0.042 38.996 39.000 0.064 0.000 1.086 237 F HN -0.140 nan 8.300 nan 0.000 0.592 238 I N 0.038 120.686 120.570 0.130 0.000 4.908 238 I HA -0.515 3.655 4.170 -0.000 0.000 0.038 238 I C 0.791 176.987 176.117 0.132 0.000 0.635 238 I CA 1.768 63.105 61.300 0.063 0.000 0.203 238 I CB -0.935 37.026 38.000 -0.065 0.000 0.319 238 I HN 0.292 nan 8.210 nan 0.000 0.150 239 N N 1.730 120.531 118.700 0.169 0.000 2.401 239 N HA 0.285 5.025 4.740 -0.000 0.000 0.264 239 N C 0.678 176.277 175.510 0.148 0.000 1.238 239 N CA -0.315 52.817 53.050 0.136 0.000 0.889 239 N CB 0.309 38.852 38.487 0.094 0.000 1.196 239 N HN 0.579 nan 8.380 nan 0.000 0.511 240 I N 1.128 121.822 120.570 0.208 0.000 2.151 240 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 240 I C 1.808 177.964 176.117 0.066 0.000 1.080 240 I CA 1.492 62.886 61.300 0.156 0.000 1.339 240 I CB -0.408 37.721 38.000 0.215 0.000 1.039 240 I HN 0.335 nan 8.210 nan 0.000 0.409 241 E N 0.071 120.301 120.200 0.051 0.000 2.204 241 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 241 E C 1.815 178.420 176.600 0.009 0.000 0.990 241 E CA 0.902 57.311 56.400 0.015 0.000 0.821 241 E CB -0.029 29.670 29.700 -0.001 0.000 0.750 241 E HN 0.440 nan 8.360 nan 0.000 0.477 242 D N 0.525 120.933 120.400 0.014 0.000 2.123 242 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 242 D C 2.082 178.384 176.300 0.002 0.000 0.976 242 D CA 0.589 54.586 54.000 -0.005 0.000 0.831 242 D CB 0.127 40.923 40.800 -0.007 0.000 0.974 242 D HN 0.147 nan 8.370 nan 0.000 0.469 243 L N 0.580 121.811 121.223 0.013 0.000 2.013 243 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 243 L C 2.621 179.594 176.870 0.171 0.000 1.073 243 L CA 0.703 55.586 54.840 0.072 0.000 0.753 243 L CB -0.466 41.587 42.059 -0.010 0.000 0.890 243 L HN 0.161 nan 8.230 nan 0.000 0.432 244 L N 0.567 121.829 121.223 0.066 0.000 2.046 244 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 244 L C 3.032 179.939 176.870 0.062 0.000 1.077 244 L CA 2.443 57.314 54.840 0.051 0.000 0.747 244 L CB -0.980 41.081 42.059 0.004 0.000 0.896 244 L HN 0.151 nan 8.230 nan 0.000 0.432 245 R N -0.868 119.638 120.500 0.009 0.000 2.073 245 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 245 R C 2.168 178.397 176.300 -0.118 0.000 1.134 245 R CA 2.054 58.110 56.100 -0.073 0.000 0.952 245 R CB -1.986 28.240 30.300 -0.124 0.000 0.850 245 R HN 0.410 nan 8.270 nan 0.000 0.433 246 V N 0.410 120.298 119.914 -0.044 0.000 2.358 246 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 246 V C 2.373 178.524 176.094 0.095 0.000 1.047 246 V CA 1.617 63.910 62.300 -0.012 0.000 1.035 246 V CB -0.706 31.092 31.823 -0.042 0.000 0.658 246 V HN 0.673 nan 8.190 nan 0.000 0.452 247 H N 0.166 119.367 119.070 0.219 0.000 2.428 247 H HA -0.093 4.463 4.556 -0.000 0.000 0.296 247 H C 2.629 178.117 175.328 0.266 0.000 1.062 247 H CA 1.997 58.237 56.048 0.320 0.000 1.350 247 H CB -0.219 29.751 29.762 0.348 0.000 1.403 247 H HN 0.575 nan 8.280 nan 0.000 0.533 248 T N -0.777 113.948 114.554 0.285 0.000 2.915 248 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 248 T C 1.722 176.589 174.700 0.279 0.000 1.071 248 T CA 1.206 63.443 62.100 0.229 0.000 1.132 248 T CB -0.146 68.826 68.868 0.173 0.000 0.878 248 T HN 0.291 nan 8.240 nan 0.000 0.479 249 H N -0.411 118.729 119.070 0.117 0.000 2.372 249 H HA 0.200 4.756 4.556 -0.000 0.000 0.301 249 H C 1.629 176.968 175.328 0.020 0.000 1.065 249 H CA 1.124 57.239 56.048 0.113 0.000 1.364 249 H CB -0.821 29.071 29.762 0.217 0.000 1.406 249 H HN 0.506 nan 8.280 nan 0.000 0.521 250 F N 0.602 120.435 119.950 -0.195 0.000 2.134 250 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 250 F C 2.168 177.779 175.800 -0.314 0.000 1.097 250 F CA 0.713 58.279 58.000 -0.723 0.000 1.264 250 F CB -0.462 38.031 39.000 -0.844 0.000 1.001 250 F HN 0.137 nan 8.300 nan 0.000 0.479 251 L N 1.111 122.268 121.223 -0.110 0.000 2.017 251 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 251 L C 2.369 179.134 176.870 -0.175 0.000 1.073 251 L CA 2.106 56.861 54.840 -0.143 0.000 0.745 251 L CB -1.225 40.868 42.059 0.056 0.000 0.894 251 L HN -0.042 nan 8.230 nan 0.000 0.432 252 K N -0.328 120.012 120.400 -0.099 0.000 2.063 252 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 252 K C 2.028 178.539 176.600 -0.148 0.000 1.048 252 K CA 1.742 57.970 56.287 -0.098 0.000 0.928 252 K CB -0.743 31.712 32.500 -0.074 0.000 0.713 252 K HN 0.674 nan 8.250 nan 0.000 0.442 253 E N -0.031 120.052 120.200 -0.194 0.000 2.106 253 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 253 E C 2.123 178.554 176.600 -0.282 0.000 0.984 253 E CA 1.247 57.527 56.400 -0.199 0.000 0.806 253 E CB -0.287 29.330 29.700 -0.139 0.000 0.750 253 E HN 0.390 nan 8.360 nan 0.000 0.458 254 M N 1.946 121.270 119.600 -0.460 0.000 2.115 254 M HA -0.285 4.195 4.480 -0.000 0.000 0.258 254 M C 2.044 178.204 176.300 -0.232 0.000 1.071 254 M CA 2.082 57.107 55.300 -0.457 0.000 1.100 254 M CB -0.142 32.098 32.600 -0.600 0.000 1.292 254 M HN -0.095 nan 8.290 nan 0.000 0.415 255 K N -0.447 119.846 120.400 -0.177 0.000 2.148 255 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 255 K C 1.638 178.189 176.600 -0.081 0.000 1.050 255 K CA 1.562 57.788 56.287 -0.101 0.000 0.942 255 K CB -0.574 31.883 32.500 -0.071 0.000 0.724 255 K HN 0.551 nan 8.250 nan 0.000 0.446 256 E N 1.234 121.377 120.200 -0.094 0.000 2.118 256 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 256 E C 2.182 178.745 176.600 -0.062 0.000 0.992 256 E CA 1.282 57.639 56.400 -0.071 0.000 0.804 256 E CB -0.158 29.497 29.700 -0.074 0.000 0.741 256 E HN 0.484 nan 8.360 nan 0.000 0.458 257 A N 0.988 123.758 122.820 -0.082 0.000 1.929 257 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 257 A C 2.171 179.738 177.584 -0.028 0.000 1.176 257 A CA 0.715 52.719 52.037 -0.055 0.000 0.628 257 A CB -0.418 18.538 19.000 -0.073 0.000 0.816 257 A HN 0.108 nan 8.150 nan 0.000 0.444 258 L N -0.606 120.593 121.223 -0.040 0.000 2.217 258 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 258 L C 2.654 179.518 176.870 -0.011 0.000 1.107 258 L CA 0.764 55.593 54.840 -0.019 0.000 0.783 258 L CB -0.481 41.561 42.059 -0.027 0.000 0.919 258 L HN 0.470 nan 8.230 nan 0.000 0.442 259 G N -0.706 108.084 108.800 -0.017 0.000 2.470 259 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 259 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 259 G C 0.915 175.816 174.900 0.001 0.000 1.121 259 G CA 0.976 46.070 45.100 -0.009 0.000 0.766 259 G HN 0.407 nan 8.290 nan 0.000 0.553 260 T N -1.470 113.087 114.554 0.004 0.000 2.923 260 T HA 0.711 5.061 4.350 -0.000 0.000 0.281 260 T C -3.032 171.682 174.700 0.023 0.000 0.995 260 T CA -1.908 60.200 62.100 0.015 0.000 0.985 260 T CB 3.146 72.023 68.868 0.015 0.000 1.114 260 T HN -0.066 nan 8.240 nan 0.000 0.548 261 P HA 0.534 nan 4.420 nan 0.000 0.294 261 P C -0.870 176.461 177.300 0.051 0.000 1.325 261 P CA -0.572 62.554 63.100 0.044 0.000 0.978 261 P CB 1.887 33.621 31.700 0.055 0.000 1.288 262 G N 0.013 108.847 108.800 0.057 0.000 2.368 262 G HA2 0.541 4.501 3.960 -0.000 0.000 0.320 262 G HA3 0.541 4.501 3.960 -0.000 0.000 0.320 262 G C -0.565 174.359 174.900 0.039 0.000 1.158 262 G CA -0.631 44.492 45.100 0.039 0.000 0.912 262 G HN 0.535 nan 8.290 nan 0.000 0.456 263 A N 1.976 124.820 122.820 0.040 0.000 2.350 263 A HA 0.602 4.922 4.320 -0.000 0.000 0.293 263 A C 1.314 178.951 177.584 0.088 0.000 1.231 263 A CA 0.235 52.303 52.037 0.051 0.000 0.883 263 A CB 0.691 19.713 19.000 0.036 0.000 1.133 263 A HN 1.401 nan 8.150 nan 0.000 0.533 264 A N 2.725 125.602 122.820 0.095 0.000 2.132 264 A HA 0.094 4.414 4.320 -0.000 0.000 0.213 264 A C 1.117 178.838 177.584 0.228 0.000 1.154 264 A CA 0.623 52.738 52.037 0.130 0.000 0.753 264 A CB -0.006 19.055 19.000 0.101 0.000 0.826 264 A HN 0.649 nan 8.150 nan 0.000 0.469 265 N N -0.426 118.374 118.700 0.166 0.000 2.282 265 N HA 0.139 4.879 4.740 -0.000 0.000 0.240 265 N C 0.877 176.403 175.510 0.027 0.000 1.182 265 N CA -0.079 53.045 53.050 0.124 0.000 0.874 265 N CB 0.713 39.219 38.487 0.032 0.000 1.126 265 N HN 0.419 nan 8.380 nan 0.000 0.516 266 L N 0.520 121.825 121.223 0.137 0.000 2.109 266 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 266 L C 2.182 179.187 176.870 0.225 0.000 1.086 266 L CA 1.513 56.419 54.840 0.109 0.000 0.760 266 L CB -0.571 41.578 42.059 0.151 0.000 0.910 266 L HN 0.230 nan 8.230 nan 0.000 0.437 267 Y N -0.416 120.020 120.300 0.227 0.000 2.207 267 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 267 Y C 2.470 178.524 175.900 0.255 0.000 1.156 267 Y CA 1.688 59.961 58.100 0.287 0.000 1.182 267 Y CB -1.392 37.159 38.460 0.153 0.000 0.979 267 Y HN 0.373 nan 8.280 nan 0.000 0.521 268 Q N 0.781 120.013 119.800 -0.945 0.000 2.112 268 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 268 Q C 2.124 178.014 176.000 -0.183 0.000 0.987 268 Q CA 2.705 58.107 55.803 -0.669 0.000 0.858 268 Q CB -0.190 28.175 28.738 -0.622 0.000 0.905 268 Q HN 0.515 nan 8.270 nan 0.000 0.420 269 V N -0.014 119.832 119.914 -0.112 0.000 2.427 269 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 269 V C 1.822 177.969 176.094 0.089 0.000 1.051 269 V CA 1.632 63.899 62.300 -0.054 0.000 1.048 269 V CB -0.685 30.978 31.823 -0.267 0.000 0.666 269 V HN 0.326 nan 8.190 nan 0.000 0.456 270 F N -0.021 120.037 119.950 0.179 0.000 2.134 270 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 270 F C 2.165 178.060 175.800 0.159 0.000 1.097 270 F CA 1.578 59.724 58.000 0.244 0.000 1.264 270 F CB -0.553 38.568 39.000 0.202 0.000 1.001 270 F HN 0.056 nan 8.300 nan 0.000 0.479 271 I N -0.250 120.484 120.570 0.273 0.000 2.394 271 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 271 I C 2.523 178.687 176.117 0.077 0.000 1.136 271 I CA 1.331 62.723 61.300 0.153 0.000 1.425 271 I CB -0.459 37.601 38.000 0.100 0.000 1.079 271 I HN 0.009 nan 8.210 nan 0.000 0.425 272 K N 0.044 120.484 120.400 0.067 0.000 2.365 272 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 272 K C 1.433 177.939 176.600 -0.156 0.000 1.045 272 K CA 1.037 57.306 56.287 -0.029 0.000 0.962 272 K CB -0.604 31.882 32.500 -0.023 0.000 0.759 272 K HN 0.552 nan 8.250 nan 0.000 0.469 273 Y N 0.158 120.346 120.300 -0.187 0.000 2.449 273 Y HA 0.362 4.912 4.550 -0.000 0.000 0.254 273 Y C 2.111 177.684 175.900 -0.546 0.000 1.140 273 Y CA 0.263 58.066 58.100 -0.495 0.000 1.272 273 Y CB 0.432 38.384 38.460 -0.846 0.000 1.114 273 Y HN 0.129 nan 8.280 nan 0.000 0.525 274 K N 1.244 121.607 120.400 -0.062 0.000 2.089 274 K HA -0.312 4.008 4.320 -0.000 0.000 0.210 274 K C 1.752 178.384 176.600 0.053 0.000 1.048 274 K CA 2.250 58.589 56.287 0.087 0.000 0.926 274 K CB -0.001 32.561 32.500 0.104 0.000 0.714 274 K HN 0.392 nan 8.250 nan 0.000 0.448 275 E N -0.396 119.779 120.200 -0.042 0.000 2.112 275 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 275 E C 2.061 178.632 176.600 -0.048 0.000 0.979 275 E CA 0.454 56.837 56.400 -0.029 0.000 0.814 275 E CB 0.108 29.772 29.700 -0.060 0.000 0.762 275 E HN 0.119 nan 8.360 nan 0.000 0.460 276 R N -0.209 120.191 120.500 -0.166 0.000 2.096 276 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 276 R C 1.660 177.942 176.300 -0.030 0.000 1.127 276 R CA 1.281 57.273 56.100 -0.181 0.000 0.968 276 R CB -0.455 29.630 30.300 -0.359 0.000 0.861 276 R HN 0.163 nan 8.270 nan 0.000 0.440 277 F N -0.024 119.951 119.950 0.042 0.000 2.333 277 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 277 F C 1.691 177.619 175.800 0.214 0.000 1.083 277 F CA 0.339 58.436 58.000 0.162 0.000 1.395 277 F CB -0.559 38.526 39.000 0.142 0.000 1.056 277 F HN 0.012 nan 8.300 nan 0.000 0.529 278 L N -0.402 120.988 121.223 0.278 0.000 2.197 278 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 278 L C 2.470 179.448 176.870 0.180 0.000 1.095 278 L CA 1.016 55.975 54.840 0.198 0.000 0.764 278 L CB -1.603 40.524 42.059 0.114 0.000 0.897 278 L HN -0.001 nan 8.230 nan 0.000 0.436 279 V N -1.493 118.505 119.914 0.141 0.000 2.511 279 V HA -0.354 3.766 4.120 -0.000 0.000 0.257 279 V C 2.198 178.347 176.094 0.091 0.000 1.088 279 V CA 1.522 63.866 62.300 0.074 0.000 1.098 279 V CB -0.837 30.985 31.823 -0.002 0.000 0.674 279 V HN 0.396 nan 8.190 nan 0.000 0.470 280 Y N 0.887 121.290 120.300 0.173 0.000 2.421 280 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 280 Y C 2.375 178.377 175.900 0.171 0.000 1.136 280 Y CA 1.082 59.288 58.100 0.177 0.000 1.255 280 Y CB -0.839 37.691 38.460 0.118 0.000 0.991 280 Y HN 0.284 nan 8.280 nan 0.000 0.552 281 G N -0.098 108.857 108.800 0.259 0.000 2.446 281 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 281 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 281 G C 1.805 176.788 174.900 0.139 0.000 1.168 281 G CA 0.917 46.121 45.100 0.173 0.000 0.771 281 G HN 0.298 nan 8.290 nan 0.000 0.551 282 R N -0.941 119.633 120.500 0.123 0.000 2.091 282 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 282 R C 2.243 178.596 176.300 0.089 0.000 1.136 282 R CA 1.570 57.718 56.100 0.081 0.000 0.959 282 R CB -0.518 29.820 30.300 0.063 0.000 0.856 282 R HN 0.467 nan 8.270 nan 0.000 0.437 283 Y N 0.451 120.784 120.300 0.056 0.000 2.114 283 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 283 Y C 2.438 178.383 175.900 0.076 0.000 1.143 283 Y CA 1.963 60.101 58.100 0.063 0.000 1.135 283 Y CB -0.441 38.067 38.460 0.080 0.000 0.980 283 Y HN 0.138 nan 8.280 nan 0.000 0.499 284 C N -0.414 119.067 119.300 0.302 0.000 2.419 284 C HA -0.124 4.336 4.460 -0.000 0.000 0.281 284 C C 2.815 177.831 174.990 0.043 0.000 1.336 284 C CA 1.451 60.578 59.018 0.182 0.000 1.770 284 C CB -1.332 26.523 27.740 0.192 0.000 1.929 284 C HN 0.575 nan 8.230 nan 0.000 0.509 285 S N -0.114 115.603 115.700 0.028 0.000 2.461 285 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 285 S C 1.766 176.332 174.600 -0.055 0.000 1.005 285 S CA 0.992 59.188 58.200 -0.008 0.000 0.942 285 S CB -0.192 63.011 63.200 0.005 0.000 0.776 285 S HN 0.722 nan 8.310 nan 0.000 0.514 286 Q N -0.500 119.234 119.800 -0.110 0.000 2.280 286 Q HA 0.246 4.586 4.340 -0.000 0.000 0.228 286 Q C 1.840 177.717 176.000 -0.206 0.000 0.857 286 Q CA 0.016 55.731 55.803 -0.147 0.000 0.939 286 Q CB 0.235 28.885 28.738 -0.147 0.000 1.114 286 Q HN 0.314 nan 8.270 nan 0.000 0.514 287 V N 1.489 121.243 119.914 -0.268 0.000 2.407 287 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 287 V C 1.654 177.662 176.094 -0.142 0.000 1.055 287 V CA 2.024 64.152 62.300 -0.287 0.000 1.049 287 V CB -0.002 31.650 31.823 -0.285 0.000 0.662 287 V HN 0.352 nan 8.190 nan 0.000 0.455 288 E N -0.199 119.946 120.200 -0.092 0.000 2.051 288 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 288 E C 2.369 178.934 176.600 -0.058 0.000 0.991 288 E CA 1.671 58.036 56.400 -0.058 0.000 0.799 288 E CB -0.265 29.411 29.700 -0.040 0.000 0.748 288 E HN 0.590 nan 8.360 nan 0.000 0.449 289 S N 0.834 116.493 115.700 -0.068 0.000 2.368 289 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 289 S C 2.114 176.681 174.600 -0.054 0.000 1.030 289 S CA 0.907 59.073 58.200 -0.058 0.000 0.999 289 S CB -0.312 62.843 63.200 -0.074 0.000 0.844 289 S HN 0.404 nan 8.310 nan 0.000 0.459 290 A N 2.133 124.894 122.820 -0.098 0.000 1.859 290 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 290 A C 2.425 179.956 177.584 -0.088 0.000 1.209 290 A CA 2.621 54.589 52.037 -0.115 0.000 0.639 290 A CB -1.387 17.497 19.000 -0.192 0.000 0.835 290 A HN 0.664 nan 8.150 nan 0.000 0.450 291 S N -1.062 114.585 115.700 -0.088 0.000 2.447 291 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 291 S C 1.890 176.465 174.600 -0.043 0.000 1.006 291 S CA 1.775 59.931 58.200 -0.073 0.000 0.957 291 S CB -0.329 62.835 63.200 -0.059 0.000 0.773 291 S HN 0.462 nan 8.310 nan 0.000 0.507 292 K N 0.492 120.880 120.400 -0.020 0.000 2.031 292 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 292 K C 2.197 178.820 176.600 0.039 0.000 1.049 292 K CA 1.562 57.851 56.287 0.004 0.000 0.939 292 K CB -1.272 31.233 32.500 0.008 0.000 0.717 292 K HN 0.802 nan 8.250 nan 0.000 0.438 293 H N 0.036 119.068 119.070 -0.063 0.000 2.421 293 H HA 0.034 4.590 4.556 0.000 0.000 0.298 293 H C 1.809 177.102 175.328 -0.058 0.000 1.087 293 H CA 1.809 57.824 56.048 -0.055 0.000 1.330 293 H CB -0.291 29.435 29.762 -0.060 0.000 1.388 293 H HN 0.223 nan 8.280 nan 0.000 0.526 294 L N 0.431 121.607 121.223 -0.079 0.000 2.005 294 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 294 L C 1.638 178.440 176.870 -0.114 0.000 1.072 294 L CA 2.029 56.788 54.840 -0.136 0.000 0.744 294 L CB -0.849 41.130 42.059 -0.132 0.000 0.895 294 L HN 0.191 nan 8.230 nan 0.000 0.433 295 D N -0.434 119.921 120.400 -0.075 0.000 2.133 295 D HA -0.257 4.383 4.640 -0.000 0.000 0.195 295 D C 2.257 178.518 176.300 -0.065 0.000 0.997 295 D CA 1.613 55.580 54.000 -0.055 0.000 0.840 295 D CB -0.198 40.582 40.800 -0.034 0.000 0.947 295 D HN 0.442 nan 8.370 nan 0.000 0.452 296 R N 0.752 121.204 120.500 -0.081 0.000 2.080 296 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 296 R C 1.945 178.171 176.300 -0.124 0.000 1.137 296 R CA 1.437 57.486 56.100 -0.084 0.000 0.943 296 R CB -0.468 29.797 30.300 -0.059 0.000 0.846 296 R HN 0.027 nan 8.270 nan 0.000 0.431 297 V N 1.244 121.024 119.914 -0.223 0.000 2.809 297 V HA -0.067 4.053 4.120 -0.000 0.000 0.256 297 V C 2.437 178.475 176.094 -0.095 0.000 1.080 297 V CA 1.373 63.558 62.300 -0.191 0.000 1.102 297 V CB -0.233 31.419 31.823 -0.286 0.000 0.705 297 V HN 0.585 nan 8.190 nan 0.000 0.475 298 A N 0.535 123.306 122.820 -0.082 0.000 1.841 298 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 298 A C 2.425 179.992 177.584 -0.028 0.000 1.195 298 A CA 1.887 53.897 52.037 -0.045 0.000 0.611 298 A CB -0.837 18.139 19.000 -0.040 0.000 0.835 298 A HN 0.530 nan 8.150 nan 0.000 0.443 299 A N -0.374 122.428 122.820 -0.029 0.000 1.969 299 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 299 A C 2.394 179.971 177.584 -0.011 0.000 1.169 299 A CA 1.765 53.792 52.037 -0.016 0.000 0.635 299 A CB -0.861 18.130 19.000 -0.015 0.000 0.810 299 A HN 1.066 nan 8.150 nan 0.000 0.445 300 A N -0.564 122.245 122.820 -0.018 0.000 2.019 300 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 300 A C 1.178 178.763 177.584 0.002 0.000 1.164 300 A CA 0.836 52.868 52.037 -0.009 0.000 0.644 300 A CB -0.073 18.916 19.000 -0.017 0.000 0.805 300 A HN 0.489 nan 8.150 nan 0.000 0.449 301 R N -2.126 118.376 120.500 0.004 0.000 2.605 301 R HA 0.408 4.748 4.340 -0.000 0.000 0.291 301 R C 0.507 176.820 176.300 0.022 0.000 1.226 301 R CA 0.379 56.492 56.100 0.021 0.000 0.981 301 R CB 0.686 31.007 30.300 0.035 0.000 1.215 301 R HN 0.246 nan 8.270 nan 0.000 0.428 302 E N 1.921 122.136 120.200 0.024 0.000 2.110 302 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 302 E C 1.306 177.929 176.600 0.037 0.000 0.988 302 E CA 1.953 58.367 56.400 0.023 0.000 0.804 302 E CB -0.316 29.397 29.700 0.023 0.000 0.745 302 E HN 0.720 nan 8.360 nan 0.000 0.458 303 D N -0.164 120.276 120.400 0.068 0.000 2.268 303 D HA -0.244 4.396 4.640 -0.000 0.000 0.189 303 D C 2.033 178.390 176.300 0.096 0.000 1.010 303 D CA 3.458 57.537 54.000 0.131 0.000 0.862 303 D CB -0.120 40.779 40.800 0.165 0.000 0.943 303 D HN 0.575 nan 8.370 nan 0.000 0.451 304 V N -2.995 116.948 119.914 0.048 0.000 2.535 304 V HA 0.042 4.162 4.120 -0.000 0.000 0.246 304 V C 2.504 178.557 176.094 -0.068 0.000 1.045 304 V CA 1.861 64.127 62.300 -0.058 0.000 1.058 304 V CB -1.284 30.531 31.823 -0.014 0.000 0.689 304 V HN 0.357 nan 8.190 nan 0.000 0.461 305 Q N 0.521 120.306 119.800 -0.024 0.000 2.133 305 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 305 Q C 2.151 178.137 176.000 -0.024 0.000 0.991 305 Q CA 3.066 58.859 55.803 -0.018 0.000 0.867 305 Q CB -0.939 27.796 28.738 -0.005 0.000 0.911 305 Q HN 0.814 nan 8.270 nan 0.000 0.417 306 M N -0.681 118.903 119.600 -0.027 0.000 2.059 306 M HA -0.107 4.373 4.480 -0.000 0.000 0.259 306 M C 2.506 178.764 176.300 -0.070 0.000 1.072 306 M CA 2.082 57.364 55.300 -0.029 0.000 1.117 306 M CB -0.117 32.481 32.600 -0.004 0.000 1.320 306 M HN 0.386 nan 8.290 nan 0.000 0.408 307 K N 0.770 121.079 120.400 -0.153 0.000 2.211 307 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 307 K C 1.556 178.054 176.600 -0.171 0.000 1.047 307 K CA 1.281 57.416 56.287 -0.253 0.000 0.935 307 K CB -0.404 31.703 32.500 -0.655 0.000 0.728 307 K HN 0.291 nan 8.250 nan 0.000 0.452 308 L N -0.018 121.148 121.223 -0.094 0.000 2.056 308 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 308 L C 2.841 179.739 176.870 0.047 0.000 1.078 308 L CA 1.814 56.670 54.840 0.027 0.000 0.749 308 L CB -0.888 41.206 42.059 0.059 0.000 0.901 308 L HN 0.462 nan 8.230 nan 0.000 0.433 309 E N 0.557 120.762 120.200 0.009 0.000 2.023 309 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 309 E C 1.979 178.572 176.600 -0.010 0.000 1.003 309 E CA 1.644 58.052 56.400 0.013 0.000 0.809 309 E CB -0.885 28.814 29.700 -0.000 0.000 0.755 309 E HN 0.630 nan 8.360 nan 0.000 0.449 310 E N -0.686 119.489 120.200 -0.041 0.000 2.130 310 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 310 E C 2.185 178.723 176.600 -0.103 0.000 0.998 310 E CA 1.400 57.764 56.400 -0.060 0.000 0.806 310 E CB -0.458 29.202 29.700 -0.066 0.000 0.738 310 E HN 0.610 nan 8.360 nan 0.000 0.459 311 C N -0.013 119.188 119.300 -0.164 0.000 2.440 311 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 311 C C 2.813 177.577 174.990 -0.377 0.000 1.295 311 C CA 0.830 59.610 59.018 -0.397 0.000 1.738 311 C CB -0.866 26.492 27.740 -0.637 0.000 1.987 311 C HN 0.432 nan 8.230 nan 0.000 0.492 312 S N 0.216 115.897 115.700 -0.033 0.000 2.528 312 S HA -0.159 4.311 4.470 -0.000 0.000 0.244 312 S C 1.351 175.972 174.600 0.035 0.000 0.982 312 S CA 0.974 59.261 58.200 0.145 0.000 0.953 312 S CB -0.336 62.973 63.200 0.180 0.000 0.754 312 S HN 0.655 nan 8.310 nan 0.000 0.529 313 Q N 0.228 120.004 119.800 -0.040 0.000 2.291 313 Q HA 0.220 4.560 4.340 -0.000 0.000 0.211 313 Q C 1.991 177.950 176.000 -0.068 0.000 0.925 313 Q CA 0.231 56.009 55.803 -0.041 0.000 0.949 313 Q CB -0.373 28.347 28.738 -0.030 0.000 1.015 313 Q HN 0.559 nan 8.270 nan 0.000 0.477 314 R N 0.301 120.716 120.500 -0.143 0.000 2.119 314 R HA 0.327 4.667 4.340 -0.000 0.000 0.222 314 R C 1.345 177.606 176.300 -0.065 0.000 1.088 314 R CA 1.363 57.304 56.100 -0.265 0.000 0.984 314 R CB -0.387 29.555 30.300 -0.596 0.000 0.884 314 R HN 0.243 nan 8.270 nan 0.000 0.447 315 A N 0.847 123.703 122.820 0.059 0.000 3.219 315 A HA 0.291 4.611 4.320 -0.000 0.000 0.314 315 A C 0.666 178.301 177.584 0.084 0.000 1.081 315 A CA -0.409 51.754 52.037 0.210 0.000 0.995 315 A CB -0.252 18.955 19.000 0.346 0.000 1.067 315 A HN 0.372 nan 8.150 nan 0.000 0.533 316 N N 0.980 119.697 118.700 0.028 0.000 2.609 316 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 316 N C -0.201 175.294 175.510 -0.025 0.000 1.157 316 N CA 0.678 53.727 53.050 -0.002 0.000 0.918 316 N CB 0.084 38.567 38.487 -0.007 0.000 0.978 316 N HN 0.507 nan 8.380 nan 0.000 0.448 317 N N -0.603 118.064 118.700 -0.054 0.000 2.636 317 N HA 0.127 4.867 4.740 -0.000 0.000 0.287 317 N C -0.281 175.193 175.510 -0.061 0.000 1.817 317 N CA 0.269 53.286 53.050 -0.056 0.000 0.842 317 N CB 0.519 38.967 38.487 -0.064 0.000 1.353 317 N HN 0.146 nan 8.380 nan 0.000 0.500 318 G N 1.445 110.228 108.800 -0.029 0.000 2.341 318 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.292 318 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.292 318 G C 1.163 176.010 174.900 -0.088 0.000 1.021 318 G CA 0.773 45.862 45.100 -0.019 0.000 0.905 318 G HN 0.461 nan 8.290 nan 0.000 0.508 319 R N -1.215 119.182 120.500 -0.172 0.000 2.051 319 R HA 0.204 4.544 4.340 -0.000 0.000 0.225 319 R C 0.277 176.268 176.300 -0.516 0.000 1.155 319 R CA 1.100 56.933 56.100 -0.444 0.000 0.945 319 R CB 0.035 29.939 30.300 -0.659 0.000 0.840 319 R HN 0.331 nan 8.270 nan 0.000 0.432 320 F N 0.518 120.485 119.950 0.029 0.000 2.467 320 F HA 0.244 4.771 4.527 0.000 0.000 0.336 320 F C 0.383 176.200 175.800 0.029 0.000 1.123 320 F CA -1.013 56.996 58.000 0.015 0.000 0.964 320 F CB 1.684 40.687 39.000 0.004 0.000 1.136 320 F HN 0.002 nan 8.300 nan 0.000 0.447 321 T N -0.120 114.535 114.554 0.169 0.000 2.847 321 T HA 0.250 4.600 4.350 -0.000 0.000 0.279 321 T C 1.120 175.788 174.700 -0.053 0.000 0.984 321 T CA -0.743 61.417 62.100 0.099 0.000 0.988 321 T CB 1.019 69.926 68.868 0.064 0.000 1.040 321 T HN 0.576 nan 8.240 nan 0.000 0.528 322 L N 0.528 121.631 121.223 -0.201 0.000 2.021 322 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 322 L C 2.817 179.539 176.870 -0.247 0.000 1.074 322 L CA 1.967 56.505 54.840 -0.503 0.000 0.760 322 L CB -0.982 40.852 42.059 -0.374 0.000 0.889 322 L HN 0.858 nan 8.230 nan 0.000 0.433 323 R N -0.601 119.820 120.500 -0.132 0.000 2.096 323 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 323 R C 1.960 178.229 176.300 -0.051 0.000 1.139 323 R CA 2.066 58.116 56.100 -0.083 0.000 0.952 323 R CB -0.440 29.832 30.300 -0.048 0.000 0.854 323 R HN 0.511 nan 8.270 nan 0.000 0.436 324 D N 0.380 120.767 120.400 -0.022 0.000 2.144 324 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 324 D C 1.895 178.169 176.300 -0.043 0.000 0.984 324 D CA 0.815 54.819 54.000 0.008 0.000 0.834 324 D CB -0.066 40.795 40.800 0.102 0.000 0.955 324 D HN 0.172 nan 8.370 nan 0.000 0.465 325 L N 0.741 121.908 121.223 -0.093 0.000 2.083 325 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 325 L C 2.397 179.239 176.870 -0.047 0.000 1.083 325 L CA 0.957 55.720 54.840 -0.128 0.000 0.752 325 L CB -0.863 41.066 42.059 -0.215 0.000 0.899 325 L HN 0.079 nan 8.230 nan 0.000 0.433 326 L N -1.662 119.551 121.223 -0.018 0.000 2.450 326 L HA -0.194 4.146 4.340 -0.000 0.000 0.224 326 L C 2.235 179.213 176.870 0.180 0.000 1.149 326 L CA 0.431 55.333 54.840 0.103 0.000 0.816 326 L CB -0.458 41.619 42.059 0.030 0.000 0.932 326 L HN 0.297 nan 8.230 nan 0.000 0.449 327 M N -0.994 118.652 119.600 0.077 0.000 2.349 327 M HA -0.070 4.410 4.480 -0.000 0.000 0.266 327 M C 2.334 178.658 176.300 0.040 0.000 1.076 327 M CA 1.008 56.353 55.300 0.074 0.000 1.126 327 M CB -0.665 31.946 32.600 0.019 0.000 1.392 327 M HN 0.070 nan 8.290 nan 0.000 0.440 328 V N 0.992 120.910 119.914 0.006 0.000 2.392 328 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 328 V C -0.507 175.582 176.094 -0.009 0.000 1.059 328 V CA 1.851 64.139 62.300 -0.020 0.000 1.051 328 V CB -2.100 29.716 31.823 -0.011 0.000 0.658 328 V HN 0.232 nan 8.190 nan 0.000 0.455 329 P HA -0.216 nan 4.420 nan 0.000 0.216 329 P C 1.958 179.181 177.300 -0.128 0.000 1.153 329 P CA 1.880 64.969 63.100 -0.018 0.000 0.858 329 P CB -0.213 31.240 31.700 -0.412 0.000 0.789 330 M N -0.910 118.668 119.600 -0.036 0.000 2.229 330 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 330 M C 1.909 178.120 176.300 -0.150 0.000 1.063 330 M CA 1.825 57.105 55.300 -0.033 0.000 1.114 330 M CB -1.590 31.067 32.600 0.096 0.000 1.387 330 M HN -0.164 nan 8.290 nan 0.000 0.420 331 Q N -0.177 119.528 119.800 -0.159 0.000 2.124 331 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 331 Q C 2.284 178.079 176.000 -0.343 0.000 0.977 331 Q CA 1.755 57.434 55.803 -0.206 0.000 0.850 331 Q CB -0.114 28.517 28.738 -0.178 0.000 0.901 331 Q HN 0.583 nan 8.270 nan 0.000 0.429 332 R N -0.245 119.960 120.500 -0.492 0.000 2.112 332 R HA -0.011 4.329 4.340 -0.000 0.000 0.216 332 R C 1.922 177.690 176.300 -0.886 0.000 1.080 332 R CA 0.653 56.281 56.100 -0.786 0.000 0.996 332 R CB -0.701 28.859 30.300 -1.233 0.000 0.902 332 R HN 0.158 nan 8.270 nan 0.000 0.449 333 V N 0.309 119.759 119.914 -0.774 0.000 2.469 333 V HA -0.128 3.992 4.120 -0.000 0.000 0.251 333 V C 1.119 176.992 176.094 -0.368 0.000 1.064 333 V CA 1.489 63.368 62.300 -0.702 0.000 1.066 333 V CB -0.215 30.982 31.823 -1.044 0.000 0.667 333 V HN 0.261 nan 8.190 nan 0.000 0.461 334 L N -0.322 120.712 121.223 -0.316 0.000 2.627 334 L HA 0.159 4.499 4.340 -0.000 0.000 0.233 334 L C 1.928 178.669 176.870 -0.215 0.000 1.144 334 L CA 1.240 55.999 54.840 -0.135 0.000 0.892 334 L CB -0.839 41.168 42.059 -0.088 0.000 1.039 334 L HN 0.331 nan 8.230 nan 0.000 0.442 335 K N -2.682 117.472 120.400 -0.410 0.000 2.391 335 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 335 K C 1.579 177.921 176.600 -0.429 0.000 1.087 335 K CA 0.042 56.047 56.287 -0.470 0.000 1.012 335 K CB 0.332 32.558 32.500 -0.458 0.000 0.925 335 K HN -0.007 nan 8.250 nan 0.000 0.547 336 Y N 1.068 121.235 120.300 -0.221 0.000 2.151 336 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 336 Y C 2.468 178.247 175.900 -0.200 0.000 1.166 336 Y CA 2.107 60.117 58.100 -0.149 0.000 1.163 336 Y CB -0.940 37.478 38.460 -0.069 0.000 0.974 336 Y HN 0.350 nan 8.280 nan 0.000 0.511 337 H N -2.600 116.463 119.070 -0.011 0.000 2.363 337 H HA -0.077 4.479 4.556 0.000 0.000 0.301 337 H C 1.949 177.230 175.328 -0.077 0.000 1.074 337 H CA 1.301 57.314 56.048 -0.059 0.000 1.354 337 H CB -0.857 28.875 29.762 -0.050 0.000 1.397 337 H HN 0.145 nan 8.280 nan 0.000 0.516 338 L N 0.829 121.622 121.223 -0.716 0.000 1.990 338 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 338 L C 2.510 179.256 176.870 -0.206 0.000 1.072 338 L CA 1.604 56.192 54.840 -0.419 0.000 0.755 338 L CB -1.010 40.777 42.059 -0.453 0.000 0.889 338 L HN 0.416 nan 8.230 nan 0.000 0.432 339 L N -1.573 119.540 121.223 -0.182 0.000 2.127 339 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 339 L C 2.325 179.142 176.870 -0.087 0.000 1.089 339 L CA 1.020 55.804 54.840 -0.094 0.000 0.757 339 L CB -0.466 41.575 42.059 -0.030 0.000 0.899 339 L HN 0.281 nan 8.230 nan 0.000 0.434 340 L N -0.696 120.449 121.223 -0.131 0.000 2.341 340 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 340 L C 2.655 179.472 176.870 -0.088 0.000 1.115 340 L CA 0.578 55.333 54.840 -0.141 0.000 0.820 340 L CB -0.295 41.625 42.059 -0.232 0.000 0.944 340 L HN 0.385 nan 8.230 nan 0.000 0.452 341 Q N -0.604 119.150 119.800 -0.077 0.000 2.212 341 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 341 Q C 1.718 177.658 176.000 -0.101 0.000 0.950 341 Q CA 0.641 56.402 55.803 -0.070 0.000 0.863 341 Q CB -0.117 28.597 28.738 -0.041 0.000 0.944 341 Q HN 0.245 nan 8.270 nan 0.000 0.465 342 E N 1.084 121.229 120.200 -0.093 0.000 2.038 342 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 342 E C 2.001 178.542 176.600 -0.099 0.000 1.000 342 E CA 1.060 57.402 56.400 -0.097 0.000 0.803 342 E CB -0.308 29.381 29.700 -0.019 0.000 0.750 342 E HN 0.339 nan 8.360 nan 0.000 0.448 343 L N 0.558 121.759 121.223 -0.037 0.000 2.012 343 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 343 L C 2.459 179.304 176.870 -0.042 0.000 1.073 343 L CA 1.299 56.138 54.840 -0.002 0.000 0.748 343 L CB -0.675 41.392 42.059 0.012 0.000 0.891 343 L HN -0.063 nan 8.230 nan 0.000 0.431 344 V N -0.319 119.552 119.914 -0.072 0.000 2.282 344 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 344 V C 2.559 178.580 176.094 -0.121 0.000 1.057 344 V CA 2.210 64.463 62.300 -0.079 0.000 1.032 344 V CB -0.669 31.109 31.823 -0.075 0.000 0.645 344 V HN 0.476 nan 8.190 nan 0.000 0.447 345 K N -0.745 119.525 120.400 -0.216 0.000 2.173 345 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 345 K C 1.468 177.830 176.600 -0.398 0.000 1.046 345 K CA 1.542 57.617 56.287 -0.354 0.000 0.929 345 K CB -0.204 31.981 32.500 -0.526 0.000 0.720 345 K HN 0.610 nan 8.250 nan 0.000 0.453 346 H N -0.539 118.522 119.070 -0.014 0.000 2.469 346 H HA 0.208 4.764 4.556 -0.000 0.000 0.286 346 H C -0.360 174.962 175.328 -0.010 0.000 1.106 346 H CA 0.034 56.075 56.048 -0.011 0.000 1.055 346 H CB 0.380 30.132 29.762 -0.016 0.000 1.618 346 H HN -0.058 nan 8.280 nan 0.000 0.559 347 T N 0.890 115.471 114.554 0.045 0.000 2.856 347 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 347 T C 1.124 175.833 174.700 0.016 0.000 1.008 347 T CA -0.627 61.490 62.100 0.028 0.000 0.997 347 T CB 2.398 71.267 68.868 0.002 0.000 0.992 347 T HN 0.418 nan 8.240 nan 0.000 0.454 348 Q N -0.007 119.808 119.800 0.024 0.000 2.459 348 Q HA 0.224 4.564 4.340 -0.000 0.000 0.260 348 Q C 0.627 176.634 176.000 0.013 0.000 0.828 348 Q CA -0.370 55.447 55.803 0.022 0.000 0.987 348 Q CB 0.095 28.857 28.738 0.041 0.000 1.216 348 Q HN 0.484 nan 8.270 nan 0.000 0.558 349 E N 1.088 121.297 120.200 0.015 0.000 2.652 349 E HA 0.119 4.469 4.350 -0.000 0.000 0.255 349 E C 0.965 177.559 176.600 -0.011 0.000 0.952 349 E CA 0.600 57.003 56.400 0.005 0.000 0.947 349 E CB 0.893 30.599 29.700 0.009 0.000 0.912 349 E HN 0.413 nan 8.360 nan 0.000 0.489 350 A N 5.153 127.966 122.820 -0.013 0.000 1.877 350 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 350 A C 2.255 179.816 177.584 -0.038 0.000 1.186 350 A CA 2.109 54.133 52.037 -0.022 0.000 0.620 350 A CB -0.564 18.427 19.000 -0.015 0.000 0.822 350 A HN 0.831 nan 8.150 nan 0.000 0.443 351 M N -0.577 119.001 119.600 -0.037 0.000 2.108 351 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 351 M C 2.035 178.274 176.300 -0.101 0.000 1.066 351 M CA 1.960 57.226 55.300 -0.056 0.000 1.107 351 M CB -0.365 32.214 32.600 -0.036 0.000 1.356 351 M HN 0.513 nan 8.290 nan 0.000 0.406 352 E N -0.516 119.636 120.200 -0.080 0.000 2.072 352 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 352 E C 2.010 178.534 176.600 -0.127 0.000 0.985 352 E CA 0.971 57.309 56.400 -0.103 0.000 0.801 352 E CB -0.098 29.579 29.700 -0.039 0.000 0.750 352 E HN 0.412 nan 8.360 nan 0.000 0.452 353 K N 0.962 121.311 120.400 -0.085 0.000 2.002 353 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 353 K C 2.199 178.739 176.600 -0.100 0.000 1.048 353 K CA 1.487 57.728 56.287 -0.076 0.000 0.930 353 K CB 0.034 32.504 32.500 -0.050 0.000 0.714 353 K HN -0.116 nan 8.250 nan 0.000 0.438 354 E N 1.197 121.337 120.200 -0.099 0.000 2.070 354 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 354 E C 1.672 178.181 176.600 -0.152 0.000 1.004 354 E CA 1.691 58.034 56.400 -0.096 0.000 0.805 354 E CB -0.264 29.392 29.700 -0.074 0.000 0.744 354 E HN 0.261 nan 8.360 nan 0.000 0.451 355 N N -0.132 118.401 118.700 -0.278 0.000 2.094 355 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 355 N C 1.795 177.054 175.510 -0.419 0.000 1.023 355 N CA 1.194 53.896 53.050 -0.580 0.000 0.857 355 N CB -0.317 37.474 38.487 -1.160 0.000 1.013 355 N HN 0.247 nan 8.380 nan 0.000 0.426 356 L N 0.370 121.448 121.223 -0.242 0.000 2.156 356 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 356 L C 2.354 179.205 176.870 -0.032 0.000 1.095 356 L CA 0.701 55.502 54.840 -0.065 0.000 0.770 356 L CB -0.146 41.885 42.059 -0.046 0.000 0.914 356 L HN 0.111 nan 8.230 nan 0.000 0.439 357 R N -0.564 119.906 120.500 -0.050 0.000 2.096 357 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 357 R C 2.157 178.457 176.300 0.000 0.000 1.127 357 R CA 0.995 57.078 56.100 -0.029 0.000 0.968 357 R CB -0.300 29.979 30.300 -0.035 0.000 0.861 357 R HN 0.171 nan 8.270 nan 0.000 0.440 358 L N 0.439 121.671 121.223 0.016 0.000 2.012 358 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 358 L C 2.427 179.363 176.870 0.110 0.000 1.073 358 L CA 1.968 56.849 54.840 0.068 0.000 0.748 358 L CB -1.052 41.070 42.059 0.104 0.000 0.891 358 L HN 0.157 nan 8.230 nan 0.000 0.431 359 A N -1.303 121.610 122.820 0.155 0.000 1.972 359 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 359 A C 2.214 179.822 177.584 0.040 0.000 1.169 359 A CA 1.536 53.668 52.037 0.158 0.000 0.635 359 A CB -0.678 18.451 19.000 0.215 0.000 0.810 359 A HN 0.357 nan 8.150 nan 0.000 0.446 360 L N 0.066 121.293 121.223 0.006 0.000 2.072 360 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 360 L C 1.539 178.415 176.870 0.011 0.000 1.079 360 L CA 2.273 57.106 54.840 -0.012 0.000 0.752 360 L CB -0.772 41.275 42.059 -0.020 0.000 0.906 360 L HN 0.312 nan 8.230 nan 0.000 0.436 361 D N -0.046 120.364 120.400 0.016 0.000 2.149 361 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 361 D C 2.159 178.477 176.300 0.030 0.000 0.990 361 D CA 1.425 55.433 54.000 0.013 0.000 0.839 361 D CB -0.027 40.782 40.800 0.014 0.000 0.948 361 D HN 0.495 nan 8.370 nan 0.000 0.460 362 A N 0.956 123.812 122.820 0.060 0.000 1.877 362 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 362 A C 2.170 179.806 177.584 0.087 0.000 1.186 362 A CA 1.333 53.421 52.037 0.085 0.000 0.620 362 A CB -0.348 18.728 19.000 0.127 0.000 0.822 362 A HN 0.107 nan 8.150 nan 0.000 0.443 363 M N -0.830 118.818 119.600 0.080 0.000 2.349 363 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 363 M C 2.121 178.452 176.300 0.052 0.000 1.076 363 M CA 1.010 56.367 55.300 0.094 0.000 1.126 363 M CB -0.965 31.697 32.600 0.104 0.000 1.392 363 M HN 0.425 nan 8.290 nan 0.000 0.440 364 R N 0.337 120.835 120.500 -0.002 0.000 2.062 364 R HA -0.147 4.193 4.340 -0.000 0.000 0.231 364 R C 1.925 178.187 176.300 -0.064 0.000 1.136 364 R CA 1.521 57.559 56.100 -0.103 0.000 0.948 364 R CB -0.513 29.711 30.300 -0.128 0.000 0.845 364 R HN 0.241 nan 8.270 nan 0.000 0.430 365 D N 0.970 121.357 120.400 -0.022 0.000 2.126 365 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 365 D C 1.776 178.088 176.300 0.019 0.000 1.001 365 D CA 1.130 55.128 54.000 -0.002 0.000 0.841 365 D CB -0.134 40.680 40.800 0.023 0.000 0.949 365 D HN 0.013 nan 8.370 nan 0.000 0.446 366 L N 0.437 121.689 121.223 0.048 0.000 2.043 366 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 366 L C 2.172 179.069 176.870 0.046 0.000 1.075 366 L CA 2.465 57.350 54.840 0.076 0.000 0.752 366 L CB -1.098 41.034 42.059 0.121 0.000 0.891 366 L HN 0.085 nan 8.230 nan 0.000 0.432 367 A N -1.231 121.593 122.820 0.008 0.000 1.877 367 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 367 A C 2.213 179.785 177.584 -0.021 0.000 1.186 367 A CA 1.761 53.785 52.037 -0.020 0.000 0.620 367 A CB -0.662 18.299 19.000 -0.066 0.000 0.822 367 A HN 0.635 nan 8.150 nan 0.000 0.443 368 Q N -0.911 118.868 119.800 -0.036 0.000 2.112 368 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 368 Q C 2.329 178.335 176.000 0.010 0.000 0.987 368 Q CA 1.929 57.716 55.803 -0.027 0.000 0.858 368 Q CB -0.569 28.142 28.738 -0.045 0.000 0.905 368 Q HN 0.777 nan 8.270 nan 0.000 0.420 369 C N -0.625 118.693 119.300 0.030 0.000 2.413 369 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 369 C C 2.643 177.673 174.990 0.067 0.000 1.224 369 C CA 0.723 59.774 59.018 0.056 0.000 1.732 369 C CB -0.994 26.789 27.740 0.071 0.000 2.050 369 C HN 0.381 nan 8.230 nan 0.000 0.463 370 V N 1.650 121.610 119.914 0.075 0.000 2.252 370 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 370 V C 2.276 178.411 176.094 0.068 0.000 1.056 370 V CA 2.611 64.967 62.300 0.093 0.000 1.022 370 V CB -1.046 30.836 31.823 0.099 0.000 0.641 370 V HN 0.580 nan 8.190 nan 0.000 0.445 371 N N 0.191 118.916 118.700 0.041 0.000 2.036 371 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 371 N C 1.805 177.337 175.510 0.036 0.000 1.037 371 N CA 1.876 54.943 53.050 0.029 0.000 0.855 371 N CB -0.246 38.245 38.487 0.006 0.000 1.033 371 N HN 0.433 nan 8.380 nan 0.000 0.423 372 E N -0.051 120.173 120.200 0.040 0.000 2.110 372 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 372 E C 2.167 178.808 176.600 0.069 0.000 0.988 372 E CA 0.513 56.945 56.400 0.053 0.000 0.804 372 E CB -0.594 29.141 29.700 0.059 0.000 0.745 372 E HN 0.251 nan 8.360 nan 0.000 0.458 373 V N 1.455 121.412 119.914 0.071 0.000 2.392 373 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 373 V C 2.492 178.620 176.094 0.056 0.000 1.059 373 V CA 2.154 64.498 62.300 0.072 0.000 1.051 373 V CB -0.439 31.430 31.823 0.078 0.000 0.658 373 V HN 0.226 nan 8.190 nan 0.000 0.455 374 K N 0.315 120.745 120.400 0.050 0.000 2.001 374 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 374 K C 2.377 178.993 176.600 0.025 0.000 1.048 374 K CA 1.565 57.872 56.287 0.034 0.000 0.932 374 K CB -0.275 32.246 32.500 0.034 0.000 0.715 374 K HN 0.284 nan 8.250 nan 0.000 0.437 375 R N 0.541 121.061 120.500 0.033 0.000 2.094 375 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 375 R C 1.458 177.788 176.300 0.049 0.000 1.137 375 R CA 2.389 58.510 56.100 0.034 0.000 0.943 375 R CB -0.382 29.942 30.300 0.041 0.000 0.850 375 R HN 0.298 nan 8.270 nan 0.000 0.433 376 D N -0.156 120.294 120.400 0.083 0.000 2.182 376 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 376 D C 1.490 177.792 176.300 0.002 0.000 0.986 376 D CA 0.886 54.958 54.000 0.120 0.000 0.847 376 D CB -0.488 40.430 40.800 0.197 0.000 0.942 376 D HN 0.367 nan 8.370 nan 0.000 0.467 377 N N 0.550 119.245 118.700 -0.008 0.000 2.270 377 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 377 N C 1.350 176.822 175.510 -0.063 0.000 1.016 377 N CA 0.698 53.719 53.050 -0.048 0.000 0.870 377 N CB 0.302 38.773 38.487 -0.027 0.000 0.979 377 N HN 0.287 nan 8.380 nan 0.000 0.431 378 E N -0.514 119.663 120.200 -0.039 0.000 2.076 378 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 378 E C 1.808 178.367 176.600 -0.068 0.000 0.979 378 E CA 1.052 57.425 56.400 -0.046 0.000 0.807 378 E CB -0.015 29.669 29.700 -0.025 0.000 0.761 378 E HN 0.264 nan 8.360 nan 0.000 0.454 379 T N 1.760 116.284 114.554 -0.049 0.000 2.684 379 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 379 T C 1.921 176.521 174.700 -0.166 0.000 1.036 379 T CA 0.979 63.042 62.100 -0.062 0.000 1.148 379 T CB -0.258 68.650 68.868 0.066 0.000 0.863 379 T HN 0.084 nan 8.240 nan 0.000 0.436 380 L N 0.188 121.271 121.223 -0.234 0.000 2.083 380 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 380 L C 2.914 179.658 176.870 -0.211 0.000 1.083 380 L CA 1.313 55.966 54.840 -0.311 0.000 0.752 380 L CB -0.461 41.390 42.059 -0.346 0.000 0.899 380 L HN 0.165 nan 8.230 nan 0.000 0.433 381 R N -0.484 119.923 120.500 -0.155 0.000 2.096 381 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 381 R C 2.327 178.543 176.300 -0.139 0.000 1.127 381 R CA 1.536 57.565 56.100 -0.119 0.000 0.968 381 R CB -0.214 30.035 30.300 -0.083 0.000 0.861 381 R HN 0.429 nan 8.270 nan 0.000 0.440 382 Q N 0.670 120.357 119.800 -0.189 0.000 2.046 382 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 382 Q C 2.059 177.752 176.000 -0.512 0.000 0.975 382 Q CA 1.314 56.935 55.803 -0.303 0.000 0.836 382 Q CB 0.021 28.572 28.738 -0.311 0.000 0.896 382 Q HN 0.335 nan 8.270 nan 0.000 0.428 383 I N 0.259 120.580 120.570 -0.414 0.000 2.264 383 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 383 I C 2.172 178.203 176.117 -0.142 0.000 1.111 383 I CA 1.341 62.453 61.300 -0.313 0.000 1.382 383 I CB -0.332 37.562 38.000 -0.177 0.000 1.060 383 I HN 0.256 nan 8.210 nan 0.000 0.418 384 T N 0.855 115.331 114.554 -0.130 0.000 2.788 384 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 384 T C 1.467 176.168 174.700 0.001 0.000 1.044 384 T CA 1.919 63.984 62.100 -0.058 0.000 1.139 384 T CB -0.435 68.391 68.868 -0.070 0.000 0.867 384 T HN 0.517 nan 8.240 nan 0.000 0.454 385 N N 0.166 118.873 118.700 0.011 0.000 2.336 385 N HA 0.073 4.813 4.740 -0.000 0.000 0.189 385 N C 1.212 176.881 175.510 0.265 0.000 1.113 385 N CA 0.227 53.339 53.050 0.102 0.000 0.858 385 N CB -0.448 38.089 38.487 0.085 0.000 0.970 385 N HN 0.135 nan 8.380 nan 0.000 0.471 386 F N 1.093 121.036 119.950 -0.011 0.000 2.084 386 F HA 0.066 4.593 4.527 -0.000 0.000 0.296 386 F C 2.510 178.196 175.800 -0.190 0.000 1.111 386 F CA 0.878 58.798 58.000 -0.134 0.000 1.224 386 F CB -1.056 37.838 39.000 -0.176 0.000 0.991 386 F HN 0.228 nan 8.300 nan 0.000 0.471 387 Q N -0.456 119.411 119.800 0.112 0.000 2.181 387 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 387 Q C 2.034 178.057 176.000 0.039 0.000 0.980 387 Q CA 1.075 56.906 55.803 0.048 0.000 0.862 387 Q CB -0.185 28.586 28.738 0.055 0.000 0.905 387 Q HN 0.240 nan 8.270 nan 0.000 0.429 388 L N -0.800 120.457 121.223 0.058 0.000 2.270 388 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 388 L C 1.920 178.830 176.870 0.067 0.000 1.104 388 L CA 1.330 56.202 54.840 0.053 0.000 0.804 388 L CB 0.023 42.113 42.059 0.053 0.000 0.937 388 L HN 0.022 nan 8.230 nan 0.000 0.450 389 S N -1.024 114.735 115.700 0.097 0.000 2.501 389 S HA 0.242 4.712 4.470 -0.000 0.000 0.220 389 S C 0.831 175.544 174.600 0.188 0.000 0.997 389 S CA 0.075 58.370 58.200 0.159 0.000 0.919 389 S CB 0.043 63.415 63.200 0.287 0.000 0.778 389 S HN 0.167 nan 8.310 nan 0.000 0.523 390 I N 2.717 123.335 120.570 0.080 0.000 2.328 390 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 390 I C -0.017 176.135 176.117 0.058 0.000 1.012 390 I CA -0.482 60.867 61.300 0.082 0.000 1.195 390 I CB 1.358 39.343 38.000 -0.025 0.000 1.350 390 I HN 0.068 nan 8.210 nan 0.000 0.464 391 E N 2.475 122.713 120.200 0.063 0.000 2.349 391 E HA 0.139 4.489 4.350 -0.000 0.000 0.201 391 E C 0.846 177.471 176.600 0.042 0.000 1.087 391 E CA 0.021 56.446 56.400 0.042 0.000 1.128 391 E CB -0.383 29.334 29.700 0.029 0.000 1.188 391 E HN 0.616 nan 8.360 nan 0.000 0.445 392 N N 1.111 119.842 118.700 0.052 0.000 2.373 392 N HA 0.248 4.988 4.740 -0.000 0.000 0.181 392 N C 0.178 175.714 175.510 0.043 0.000 1.082 392 N CA 0.658 53.740 53.050 0.053 0.000 0.885 392 N CB 0.249 38.779 38.487 0.071 0.000 0.977 392 N HN 0.187 nan 8.380 nan 0.000 0.462 393 L N -1.049 120.197 121.223 0.038 0.000 2.845 393 L HA 0.491 4.831 4.340 -0.000 0.000 0.253 393 L C -0.168 176.725 176.870 0.038 0.000 0.959 393 L CA 0.280 55.147 54.840 0.045 0.000 1.001 393 L CB 0.936 43.025 42.059 0.050 0.000 1.374 393 L HN 0.091 nan 8.230 nan 0.000 0.469 394 D N 2.814 123.234 120.400 0.033 0.000 2.441 394 D HA 0.324 4.964 4.640 -0.000 0.000 0.210 394 D C 0.315 176.636 176.300 0.035 0.000 1.102 394 D CA 0.816 54.832 54.000 0.026 0.000 0.840 394 D CB 0.694 41.502 40.800 0.013 0.000 0.990 394 D HN 0.575 nan 8.370 nan 0.000 0.505 395 Q N -0.036 119.798 119.800 0.055 0.000 2.435 395 Q HA 0.473 4.813 4.340 -0.000 0.000 0.282 395 Q C -1.862 174.249 176.000 0.185 0.000 1.020 395 Q CA -0.541 55.310 55.803 0.081 0.000 0.820 395 Q CB 1.367 30.121 28.738 0.027 0.000 1.436 395 Q HN 0.280 nan 8.270 nan 0.000 0.395 396 S N 2.497 118.348 115.700 0.251 0.000 2.733 396 S HA 0.384 4.854 4.470 -0.000 0.000 0.294 396 S C -0.368 174.420 174.600 0.313 0.000 1.149 396 S CA -0.565 57.765 58.200 0.217 0.000 1.034 396 S CB 0.823 64.144 63.200 0.201 0.000 1.015 396 S HN 0.537 nan 8.310 nan 0.000 0.486 397 L N 4.366 125.740 121.223 0.252 0.000 2.554 397 L HA 0.456 4.796 4.340 -0.000 0.000 0.226 397 L C 2.294 179.344 176.870 0.300 0.000 1.137 397 L CA 1.329 56.381 54.840 0.354 0.000 0.863 397 L CB -0.598 41.623 42.059 0.270 0.000 0.985 397 L HN 0.937 nan 8.230 nan 0.000 0.451 398 A N -2.131 120.767 122.820 0.131 0.000 2.167 398 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 398 A C 1.784 179.464 177.584 0.160 0.000 1.151 398 A CA 0.696 52.798 52.037 0.109 0.000 0.735 398 A CB -0.759 18.145 19.000 -0.160 0.000 0.802 398 A HN 0.526 nan 8.150 nan 0.000 0.467 399 H N -2.306 116.785 119.070 0.034 0.000 2.462 399 H HA -0.048 4.508 4.556 -0.000 0.000 0.292 399 H C 0.650 175.900 175.328 -0.131 0.000 1.049 399 H CA 1.680 57.632 56.048 -0.159 0.000 1.334 399 H CB -0.099 29.386 29.762 -0.461 0.000 1.404 399 H HN 0.652 nan 8.280 nan 0.000 0.544 400 Y N -0.030 120.497 120.300 0.379 0.000 2.461 400 Y HA 0.252 4.802 4.550 -0.000 0.000 0.277 400 Y C 1.619 177.582 175.900 0.105 0.000 1.182 400 Y CA 0.242 58.490 58.100 0.246 0.000 1.276 400 Y CB 0.093 38.698 38.460 0.241 0.000 1.087 400 Y HN 0.339 nan 8.280 nan 0.000 0.519 401 G N 0.771 109.727 108.800 0.259 0.000 2.488 401 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 401 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 401 G C -0.369 174.648 174.900 0.195 0.000 1.209 401 G CA -0.787 44.264 45.100 -0.082 0.000 0.929 401 G HN 0.223 nan 8.290 nan 0.000 0.578 402 R N 1.218 121.733 120.500 0.026 0.000 2.474 402 R HA 0.518 4.858 4.340 -0.000 0.000 0.295 402 R C -2.567 173.769 176.300 0.059 0.000 0.980 402 R CA -1.608 54.554 56.100 0.102 0.000 0.934 402 R CB 1.518 31.837 30.300 0.032 0.000 1.101 402 R HN 0.274 nan 8.270 nan 0.000 0.469 403 P HA -0.007 nan 4.420 nan 0.000 0.267 403 P C -0.219 177.086 177.300 0.009 0.000 1.209 403 P CA 0.020 63.170 63.100 0.084 0.000 0.763 403 P CB 0.791 32.488 31.700 -0.006 0.000 0.816 404 K N 3.482 123.855 120.400 -0.044 0.000 2.102 404 K HA 0.276 4.596 4.320 -0.000 0.000 0.206 404 K C 1.262 177.709 176.600 -0.255 0.000 1.031 404 K CA 1.057 57.240 56.287 -0.172 0.000 0.962 404 K CB -0.164 32.177 32.500 -0.266 0.000 0.811 404 K HN 0.562 nan 8.250 nan 0.000 0.453 405 I N -1.495 118.840 120.570 -0.391 0.000 3.395 405 I HA 0.368 4.538 4.170 -0.000 0.000 0.318 405 I C -2.064 173.830 176.117 -0.371 0.000 1.262 405 I CA -1.050 60.018 61.300 -0.387 0.000 0.910 405 I CB 2.452 40.097 38.000 -0.591 0.000 1.329 405 I HN 0.036 nan 8.210 nan 0.000 0.485 406 D N 0.306 120.555 120.400 -0.252 0.000 2.583 406 D HA 0.764 5.404 4.640 -0.000 0.000 0.248 406 D C -0.469 175.702 176.300 -0.216 0.000 1.209 406 D CA -0.295 53.540 54.000 -0.275 0.000 0.848 406 D CB 2.133 42.688 40.800 -0.408 0.000 1.431 406 D HN 1.325 nan 8.370 nan 0.000 0.436 407 G N 0.188 108.529 108.800 -0.765 0.000 2.361 407 G HA2 0.168 4.128 3.960 -0.000 0.000 0.305 407 G HA3 0.168 4.128 3.960 -0.000 0.000 0.305 407 G C -1.251 173.127 174.900 -0.870 0.000 1.367 407 G CA -0.967 43.706 45.100 -0.711 0.000 0.951 407 G HN 0.537 nan 8.290 nan 0.000 0.615 408 E N -0.921 119.091 120.200 -0.313 0.000 2.436 408 E HA 0.408 4.758 4.350 -0.000 0.000 0.262 408 E C -0.028 176.540 176.600 -0.054 0.000 1.063 408 E CA 0.420 56.791 56.400 -0.048 0.000 0.944 408 E CB 1.316 31.161 29.700 0.242 0.000 0.950 408 E HN 0.770 nan 8.360 nan 0.000 0.444 409 L N 0.959 122.148 121.223 -0.057 0.000 2.666 409 L HA 0.331 4.671 4.340 -0.000 0.000 0.259 409 L C -1.653 175.105 176.870 -0.187 0.000 0.919 409 L CA -0.663 54.068 54.840 -0.180 0.000 0.927 409 L CB 1.333 43.127 42.059 -0.441 0.000 1.423 409 L HN 0.370 nan 8.230 nan 0.000 0.426 410 K N 4.868 125.164 120.400 -0.172 0.000 2.110 410 K HA 0.676 4.996 4.320 -0.000 0.000 0.263 410 K C -1.112 175.427 176.600 -0.102 0.000 0.975 410 K CA -0.554 55.613 56.287 -0.199 0.000 0.895 410 K CB 2.286 34.622 32.500 -0.274 0.000 1.060 410 K HN 0.590 nan 8.250 nan 0.000 0.448 411 I N 1.283 121.813 120.570 -0.066 0.000 2.692 411 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 411 I C -0.742 175.406 176.117 0.052 0.000 1.200 411 I CA -0.307 61.001 61.300 0.012 0.000 1.036 411 I CB 2.202 40.166 38.000 -0.060 0.000 1.258 411 I HN 0.789 nan 8.210 nan 0.000 0.421 412 T N 2.364 117.002 114.554 0.139 0.000 2.949 412 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 412 T C -0.249 174.512 174.700 0.101 0.000 1.034 412 T CA -0.507 61.648 62.100 0.092 0.000 1.018 412 T CB 1.916 70.845 68.868 0.101 0.000 1.135 412 T HN 0.577 nan 8.240 nan 0.000 0.532 413 S N -1.120 114.605 115.700 0.041 0.000 2.786 413 S HA 0.737 5.207 4.470 -0.000 0.000 0.302 413 S C 1.422 175.974 174.600 -0.079 0.000 1.080 413 S CA -0.112 58.062 58.200 -0.044 0.000 0.925 413 S CB 0.454 63.638 63.200 -0.027 0.000 1.325 413 S HN 1.166 nan 8.310 nan 0.000 0.576 414 V N 0.147 119.985 119.914 -0.127 0.000 2.436 414 V HA 0.382 4.502 4.120 -0.000 0.000 0.240 414 V C 1.329 177.392 176.094 -0.051 0.000 1.040 414 V CA 1.765 64.013 62.300 -0.087 0.000 1.052 414 V CB -1.916 29.843 31.823 -0.106 0.000 0.707 414 V HN 0.986 nan 8.190 nan 0.000 0.469 415 E N -0.164 120.008 120.200 -0.046 0.000 2.416 415 E HA 0.400 4.750 4.350 -0.000 0.000 0.254 415 E C 0.877 177.465 176.600 -0.020 0.000 1.241 415 E CA 0.133 56.519 56.400 -0.024 0.000 0.969 415 E CB -0.190 29.503 29.700 -0.012 0.000 0.999 415 E HN 1.147 nan 8.360 nan 0.000 0.481 416 R N -1.714 118.779 120.500 -0.012 0.000 3.127 416 R HA -0.123 4.217 4.340 -0.000 0.000 0.247 416 R C 0.540 176.833 176.300 -0.011 0.000 0.896 416 R CA 0.909 57.004 56.100 -0.008 0.000 0.624 416 R CB -2.602 27.699 30.300 0.002 0.000 1.154 416 R HN 0.799 nan 8.270 nan 0.000 0.474 417 R N 0.684 121.174 120.500 -0.016 0.000 3.701 417 R HA 0.409 4.749 4.340 -0.000 0.000 0.210 417 R C 0.018 176.302 176.300 -0.027 0.000 1.598 417 R CA 0.599 56.691 56.100 -0.012 0.000 1.427 417 R CB 0.521 30.816 30.300 -0.009 0.000 1.339 417 R HN 0.771 nan 8.270 nan 0.000 0.720 418 S N 0.077 115.754 115.700 -0.039 0.000 2.566 418 S HA 0.462 4.932 4.470 -0.000 0.000 0.273 418 S C -0.489 174.044 174.600 -0.112 0.000 1.157 418 S CA -0.216 57.937 58.200 -0.079 0.000 0.938 418 S CB 1.430 64.585 63.200 -0.075 0.000 1.087 418 S HN 0.806 nan 8.310 nan 0.000 0.474 419 K N 4.697 124.979 120.400 -0.196 0.000 2.405 419 K HA 0.319 4.639 4.320 -0.000 0.000 0.273 419 K C 0.480 176.962 176.600 -0.196 0.000 1.116 419 K CA 1.007 57.140 56.287 -0.257 0.000 1.155 419 K CB -1.234 30.986 32.500 -0.467 0.000 0.858 419 K HN 0.821 nan 8.250 nan 0.000 0.477 420 M N 0.047 119.564 119.600 -0.138 0.000 2.762 420 M HA 0.611 5.091 4.480 -0.000 0.000 0.306 420 M C -0.576 175.638 176.300 -0.144 0.000 1.223 420 M CA -1.157 54.068 55.300 -0.125 0.000 0.896 420 M CB 2.080 34.638 32.600 -0.071 0.000 1.684 420 M HN 0.420 nan 8.290 nan 0.000 0.491 421 D N 1.293 121.615 120.400 -0.130 0.000 2.469 421 D HA 0.452 5.092 4.640 -0.000 0.000 0.251 421 D C -1.249 174.999 176.300 -0.086 0.000 1.173 421 D CA -0.162 53.741 54.000 -0.162 0.000 0.882 421 D CB 1.237 41.928 40.800 -0.182 0.000 1.129 421 D HN 0.558 nan 8.370 nan 0.000 0.549 422 R N 2.441 122.890 120.500 -0.085 0.000 2.836 422 R HA 0.331 4.671 4.340 -0.000 0.000 0.269 422 R C -1.281 175.011 176.300 -0.013 0.000 1.010 422 R CA -0.847 55.236 56.100 -0.029 0.000 0.930 422 R CB 1.662 31.920 30.300 -0.069 0.000 1.218 422 R HN 0.409 nan 8.270 nan 0.000 0.473 423 Y N 0.366 120.603 120.300 -0.105 0.000 2.328 423 Y HA 0.555 5.105 4.550 -0.000 0.000 0.333 423 Y C -0.754 174.930 175.900 -0.361 0.000 0.958 423 Y CA -0.405 57.556 58.100 -0.231 0.000 1.167 423 Y CB 1.591 39.886 38.460 -0.274 0.000 1.151 423 Y HN 0.756 nan 8.280 nan 0.000 0.470 424 A N 5.795 128.219 122.820 -0.661 0.000 2.312 424 A HA 0.722 5.042 4.320 -0.000 0.000 0.326 424 A C -1.735 175.520 177.584 -0.548 0.000 1.172 424 A CA -0.477 51.324 52.037 -0.393 0.000 0.821 424 A CB 0.292 19.147 19.000 -0.242 0.000 1.166 424 A HN 0.689 nan 8.150 nan 0.000 0.493 425 F N 1.829 121.697 119.950 -0.136 0.000 2.403 425 F HA 0.449 4.976 4.527 -0.000 0.000 0.355 425 F C -0.232 175.504 175.800 -0.106 0.000 1.119 425 F CA -0.628 57.253 58.000 -0.199 0.000 1.007 425 F CB 1.777 40.550 39.000 -0.378 0.000 1.194 425 F HN 0.400 nan 8.300 nan 0.000 0.443 426 L N 5.375 126.630 121.223 0.052 0.000 2.265 426 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 426 L C -1.193 175.658 176.870 -0.032 0.000 1.033 426 L CA -0.292 54.506 54.840 -0.071 0.000 0.814 426 L CB 0.341 42.221 42.059 -0.299 0.000 1.203 426 L HN 0.488 nan 8.230 nan 0.000 0.423 427 L N 3.402 124.622 121.223 -0.004 0.000 2.421 427 L HA 0.515 4.855 4.340 -0.000 0.000 0.267 427 L C 1.318 178.177 176.870 -0.017 0.000 1.036 427 L CA -0.265 54.598 54.840 0.039 0.000 0.829 427 L CB 0.560 42.699 42.059 0.132 0.000 1.437 427 L HN 0.515 nan 8.230 nan 0.000 0.488 428 D N -0.312 120.080 120.400 -0.012 0.000 2.104 428 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 428 D C 1.404 177.720 176.300 0.027 0.000 0.994 428 D CA 1.715 55.690 54.000 -0.042 0.000 0.830 428 D CB 0.237 40.950 40.800 -0.145 0.000 0.959 428 D HN 0.377 nan 8.370 nan 0.000 0.452 429 K N -0.737 119.718 120.400 0.092 0.000 2.353 429 K HA 0.367 4.687 4.320 -0.000 0.000 0.195 429 K C -0.062 176.618 176.600 0.134 0.000 1.031 429 K CA -0.057 56.352 56.287 0.202 0.000 1.079 429 K CB 1.309 34.015 32.500 0.344 0.000 0.857 429 K HN -0.003 nan 8.250 nan 0.000 0.535 430 A N 1.075 123.877 122.820 -0.029 0.000 2.565 430 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 430 A C -2.188 175.174 177.584 -0.371 0.000 1.062 430 A CA -0.837 51.009 52.037 -0.318 0.000 0.723 430 A CB 1.044 19.600 19.000 -0.740 0.000 1.282 430 A HN 0.068 nan 8.150 nan 0.000 0.400 431 L N 2.346 123.329 121.223 -0.401 0.000 2.296 431 L HA 0.787 5.127 4.340 -0.000 0.000 0.286 431 L C -1.402 175.236 176.870 -0.386 0.000 1.023 431 L CA -0.573 54.103 54.840 -0.273 0.000 0.812 431 L CB 1.056 43.045 42.059 -0.116 0.000 1.223 431 L HN 0.558 nan 8.230 nan 0.000 0.421 432 L N 6.600 127.691 121.223 -0.220 0.000 2.275 432 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 432 L C -0.262 176.606 176.870 -0.002 0.000 1.046 432 L CA 0.119 54.887 54.840 -0.120 0.000 0.805 432 L CB 1.176 43.243 42.059 0.014 0.000 1.193 432 L HN 0.461 nan 8.230 nan 0.000 0.426 433 I N 2.878 123.431 120.570 -0.028 0.000 2.330 433 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 433 I C -0.556 175.592 176.117 0.052 0.000 1.001 433 I CA -0.230 61.051 61.300 -0.031 0.000 1.193 433 I CB 1.189 39.129 38.000 -0.100 0.000 1.345 433 I HN 0.561 nan 8.210 nan 0.000 0.461 434 C N 4.520 123.876 119.300 0.093 0.000 2.719 434 C HA 0.891 5.351 4.460 -0.000 0.000 0.327 434 C C 0.466 175.558 174.990 0.170 0.000 1.238 434 C CA -0.714 58.404 59.018 0.167 0.000 1.727 434 C CB 1.685 29.594 27.740 0.281 0.000 2.256 434 C HN 0.801 nan 8.230 nan 0.000 0.489 435 K N -0.176 120.342 120.400 0.196 0.000 2.413 435 K HA 0.833 5.153 4.320 -0.000 0.000 0.257 435 K C -0.178 176.555 176.600 0.222 0.000 0.946 435 K CA -0.333 56.057 56.287 0.172 0.000 0.823 435 K CB 0.638 33.194 32.500 0.093 0.000 1.109 435 K HN 1.093 nan 8.250 nan 0.000 0.427 436 R N 1.894 122.537 120.500 0.237 0.000 2.296 436 R HA 0.305 4.645 4.340 -0.000 0.000 0.323 436 R C 0.767 177.056 176.300 -0.018 0.000 1.067 436 R CA 0.233 56.386 56.100 0.087 0.000 0.946 436 R CB -0.324 30.001 30.300 0.042 0.000 0.991 436 R HN 0.850 nan 8.270 nan 0.000 0.448 437 R N 1.510 121.967 120.500 -0.070 0.000 2.076 437 R HA 0.212 4.552 4.340 -0.000 0.000 0.203 437 R C 1.221 177.476 176.300 -0.075 0.000 1.229 437 R CA 1.196 57.268 56.100 -0.046 0.000 1.094 437 R CB 0.689 30.977 30.300 -0.021 0.000 0.991 437 R HN 0.730 nan 8.270 nan 0.000 0.471 438 G N -0.559 108.176 108.800 -0.107 0.000 3.175 438 G HA2 0.021 3.981 3.960 -0.000 0.000 0.153 438 G HA3 0.021 3.981 3.960 -0.000 0.000 0.153 438 G C -0.071 174.726 174.900 -0.172 0.000 1.216 438 G CA -0.112 44.924 45.100 -0.106 0.000 0.943 438 G HN 0.097 nan 8.290 nan 0.000 0.611 439 D N -0.062 120.250 120.400 -0.146 0.000 2.158 439 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 439 D C 2.162 178.274 176.300 -0.314 0.000 0.995 439 D CA 1.466 55.357 54.000 -0.181 0.000 0.846 439 D CB -0.070 40.667 40.800 -0.104 0.000 0.941 439 D HN 0.319 nan 8.370 nan 0.000 0.456 440 S N -1.752 113.785 115.700 -0.272 0.000 2.623 440 S HA 0.448 4.918 4.470 -0.000 0.000 0.278 440 S C -0.356 173.948 174.600 -0.494 0.000 1.148 440 S CA -0.661 57.359 58.200 -0.300 0.000 1.028 440 S CB 0.701 63.851 63.200 -0.083 0.000 1.145 440 S HN 0.078 nan 8.310 nan 0.000 0.523 441 Y N -0.992 119.318 120.300 0.018 0.000 2.576 441 Y HA 0.537 5.087 4.550 -0.000 0.000 0.346 441 Y C -0.661 175.272 175.900 0.054 0.000 1.018 441 Y CA -1.094 57.034 58.100 0.046 0.000 1.050 441 Y CB 1.551 40.085 38.460 0.123 0.000 1.280 441 Y HN 0.542 nan 8.280 nan 0.000 0.474 442 D N 1.803 122.342 120.400 0.232 0.000 2.278 442 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 442 D C -1.049 175.347 176.300 0.158 0.000 1.052 442 D CA -0.561 53.529 54.000 0.150 0.000 0.834 442 D CB 2.486 43.346 40.800 0.100 0.000 1.194 442 D HN 0.352 nan 8.370 nan 0.000 0.481 443 L N 3.268 124.568 121.223 0.129 0.000 2.456 443 L HA 0.077 4.417 4.340 -0.000 0.000 0.277 443 L C 1.106 178.038 176.870 0.103 0.000 1.124 443 L CA 0.471 55.384 54.840 0.122 0.000 0.880 443 L CB 0.237 42.367 42.059 0.118 0.000 1.192 443 L HN 0.182 nan 8.230 nan 0.000 0.463 444 K N 2.297 122.754 120.400 0.096 0.000 2.276 444 K HA 0.253 4.573 4.320 -0.000 0.000 0.198 444 K C -0.205 176.445 176.600 0.083 0.000 1.052 444 K CA 0.268 56.602 56.287 0.079 0.000 0.984 444 K CB 0.327 32.867 32.500 0.066 0.000 0.836 444 K HN 0.592 nan 8.250 nan 0.000 0.490 445 D N -0.854 119.595 120.400 0.081 0.000 2.927 445 D HA 0.231 4.871 4.640 -0.000 0.000 0.219 445 D C -1.830 174.528 176.300 0.097 0.000 1.248 445 D CA -0.578 53.478 54.000 0.093 0.000 0.861 445 D CB 1.368 42.207 40.800 0.064 0.000 1.677 445 D HN -0.144 nan 8.370 nan 0.000 0.511 446 F N 4.024 123.961 119.950 -0.021 0.000 2.403 446 F HA 0.470 4.997 4.527 -0.000 0.000 0.355 446 F C -0.975 174.796 175.800 -0.049 0.000 1.119 446 F CA -0.764 57.197 58.000 -0.064 0.000 1.007 446 F CB 1.108 40.062 39.000 -0.078 0.000 1.194 446 F HN 0.099 nan 8.300 nan 0.000 0.443 447 V N 6.515 126.361 119.914 -0.114 0.000 2.398 447 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 447 V C -0.859 175.205 176.094 -0.051 0.000 1.026 447 V CA -0.535 61.752 62.300 -0.022 0.000 0.868 447 V CB 1.217 32.866 31.823 -0.290 0.000 0.982 447 V HN 0.751 nan 8.190 nan 0.000 0.443 448 N N 5.478 124.313 118.700 0.224 0.000 2.470 448 N HA 0.341 5.081 4.740 -0.000 0.000 0.268 448 N C 0.795 176.489 175.510 0.306 0.000 1.136 448 N CA -0.216 52.966 53.050 0.220 0.000 0.961 448 N CB 1.371 39.992 38.487 0.225 0.000 1.067 448 N HN 0.734 nan 8.380 nan 0.000 0.468 449 L N 1.616 122.998 121.223 0.265 0.000 2.478 449 L HA -0.052 4.288 4.340 -0.000 0.000 0.223 449 L C 1.204 178.414 176.870 0.566 0.000 1.140 449 L CA 0.464 55.532 54.840 0.381 0.000 0.842 449 L CB -0.315 41.912 42.059 0.280 0.000 0.953 449 L HN 0.614 nan 8.230 nan 0.000 0.452 450 H N 0.011 119.294 119.070 0.354 0.000 2.437 450 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 450 H C 2.439 178.019 175.328 0.421 0.000 1.121 450 H CA 1.643 57.918 56.048 0.378 0.000 1.255 450 H CB -0.203 29.739 29.762 0.299 0.000 1.366 450 H HN 0.306 nan 8.280 nan 0.000 0.512 451 S N -0.835 115.164 115.700 0.499 0.000 2.412 451 S HA 0.092 4.562 4.470 -0.000 0.000 0.223 451 S C 0.489 175.195 174.600 0.176 0.000 1.048 451 S CA -0.169 58.174 58.200 0.238 0.000 0.954 451 S CB 0.094 63.315 63.200 0.034 0.000 0.840 451 S HN 0.117 nan 8.310 nan 0.000 0.503 452 F N 2.704 122.771 119.950 0.195 0.000 2.456 452 F HA 0.503 5.030 4.527 0.000 0.000 0.358 452 F C 1.190 177.069 175.800 0.132 0.000 1.095 452 F CA -0.521 57.572 58.000 0.154 0.000 1.216 452 F CB 0.218 39.321 39.000 0.171 0.000 1.125 452 F HN 0.174 nan 8.300 nan 0.000 0.549 453 Q N 1.740 121.677 119.800 0.229 0.000 2.272 453 Q HA 0.730 5.070 4.340 -0.000 0.000 0.192 453 Q C -0.968 175.138 176.000 0.177 0.000 1.059 453 Q CA -0.398 55.503 55.803 0.164 0.000 1.084 453 Q CB 1.363 30.151 28.738 0.083 0.000 1.139 453 Q HN 0.758 nan 8.270 nan 0.000 0.593 454 V N -0.655 119.321 119.914 0.104 0.000 2.612 454 V HA 0.724 4.844 4.120 -0.000 0.000 0.301 454 V C -1.253 174.866 176.094 0.042 0.000 1.059 454 V CA -0.433 61.906 62.300 0.065 0.000 0.886 454 V CB 1.944 33.748 31.823 -0.031 0.000 1.007 454 V HN 0.862 nan 8.190 nan 0.000 0.426 455 R N 3.853 124.402 120.500 0.082 0.000 2.514 455 R HA 0.583 4.923 4.340 -0.000 0.000 0.301 455 R C -0.836 175.520 176.300 0.094 0.000 0.962 455 R CA -0.634 55.504 56.100 0.063 0.000 0.882 455 R CB 1.864 32.198 30.300 0.057 0.000 1.143 455 R HN 1.029 nan 8.270 nan 0.000 0.452 456 D N 0.908 121.340 120.400 0.054 0.000 2.264 456 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 456 D C 0.272 176.616 176.300 0.072 0.000 1.070 456 D CA 0.223 54.269 54.000 0.076 0.000 0.912 456 D CB 1.178 41.996 40.800 0.030 0.000 1.193 456 D HN 0.713 nan 8.370 nan 0.000 0.427 465 K N 0.134 120.491 120.400 -0.071 0.000 2.372 465 K HA 0.823 5.143 4.320 -0.000 0.000 0.251 465 K C -0.094 176.502 176.600 -0.006 0.000 1.055 465 K CA -0.559 55.734 56.287 0.010 0.000 0.879 465 K CB 0.451 32.961 32.500 0.017 0.000 1.384 465 K HN 0.383 nan 8.250 nan 0.000 0.465 466 K N 0.148 120.584 120.400 0.060 0.000 2.550 466 K HA -0.038 4.282 4.320 -0.000 0.000 0.280 466 K C -0.482 176.212 176.600 0.156 0.000 0.987 466 K CA 1.326 57.641 56.287 0.046 0.000 1.048 466 K CB -0.191 32.350 32.500 0.069 0.000 0.879 466 K HN 0.696 nan 8.250 nan 0.000 0.491 467 W N 0.020 121.405 121.300 0.142 0.000 3.904 467 W HA -0.295 4.365 4.660 -0.000 0.000 0.312 467 W C 1.180 177.741 176.519 0.069 0.000 1.159 467 W CA 0.779 58.181 57.345 0.094 0.000 0.704 467 W CB -2.070 27.380 29.460 -0.016 0.000 2.209 467 W HN 0.780 nan 8.180 nan 0.000 1.468 468 S N -0.433 115.334 115.700 0.112 0.000 2.614 468 S HA 0.135 4.605 4.470 -0.000 0.000 0.230 468 S C 0.268 174.873 174.600 0.009 0.000 0.952 468 S CA -0.104 58.115 58.200 0.031 0.000 0.949 468 S CB -0.218 62.900 63.200 -0.137 0.000 0.786 468 S HN 0.384 nan 8.310 nan 0.000 0.478 469 H N 1.434 120.683 119.070 0.298 0.000 2.661 469 H HA 0.399 4.955 4.556 -0.000 0.000 0.290 469 H C -0.540 174.899 175.328 0.186 0.000 1.082 469 H CA -0.204 55.978 56.048 0.223 0.000 1.234 469 H CB 0.765 30.649 29.762 0.204 0.000 1.387 469 H HN 0.346 nan 8.280 nan 0.000 0.476 470 M N 4.760 124.432 119.600 0.120 0.000 2.530 470 M HA 0.391 4.871 4.480 -0.000 0.000 0.307 470 M C -1.606 174.686 176.300 -0.014 0.000 1.161 470 M CA -0.827 54.299 55.300 -0.291 0.000 0.903 470 M CB 2.185 34.384 32.600 -0.668 0.000 1.711 470 M HN 0.456 nan 8.290 nan 0.000 0.451 471 F N 2.047 121.908 119.950 -0.148 0.000 2.754 471 F HA 0.846 5.373 4.527 -0.000 0.000 0.320 471 F C -2.264 173.445 175.800 -0.150 0.000 1.156 471 F CA -1.137 56.803 58.000 -0.100 0.000 0.950 471 F CB 1.135 40.122 39.000 -0.022 0.000 1.388 471 F HN 0.375 nan 8.300 nan 0.000 0.485 472 L N 1.750 123.077 121.223 0.173 0.000 2.354 472 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 472 L C -1.061 175.893 176.870 0.141 0.000 1.008 472 L CA -0.641 54.225 54.840 0.043 0.000 0.819 472 L CB 2.139 44.220 42.059 0.037 0.000 1.339 472 L HN 0.654 nan 8.230 nan 0.000 0.420 473 L N 3.641 124.933 121.223 0.115 0.000 2.313 473 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 473 L C -0.763 176.365 176.870 0.429 0.000 1.028 473 L CA -0.197 54.764 54.840 0.202 0.000 0.871 473 L CB 0.674 42.785 42.059 0.088 0.000 1.242 473 L HN 0.522 nan 8.230 nan 0.000 0.434 474 I N 2.294 123.068 120.570 0.339 0.000 2.488 474 I HA 0.235 4.405 4.170 -0.000 0.000 0.299 474 I C 0.841 176.980 176.117 0.037 0.000 0.984 474 I CA -0.742 60.687 61.300 0.215 0.000 1.250 474 I CB 1.472 39.520 38.000 0.081 0.000 1.389 474 I HN 0.494 nan 8.210 nan 0.000 0.488 481 G N -0.422 108.195 108.800 -0.306 0.000 2.632 481 G HA2 0.640 4.600 3.960 -0.000 0.000 0.292 481 G HA3 0.640 4.600 3.960 -0.000 0.000 0.292 481 G C -2.262 172.402 174.900 -0.394 0.000 1.465 481 G CA -0.316 44.661 45.100 -0.204 0.000 0.824 481 G HN 0.598 nan 8.290 nan 0.000 0.509 482 Y N -0.152 120.167 120.300 0.031 0.000 2.512 482 Y HA 0.559 5.109 4.550 0.000 0.000 0.348 482 Y C 0.153 175.979 175.900 -0.123 0.000 0.990 482 Y CA -0.830 57.245 58.100 -0.042 0.000 1.033 482 Y CB 2.569 40.983 38.460 -0.077 0.000 1.259 482 Y HN 0.447 nan 8.280 nan 0.000 0.461 483 E N 2.920 123.120 120.200 0.001 0.000 2.151 483 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 483 E C -1.586 174.777 176.600 -0.395 0.000 0.936 483 E CA -0.872 55.383 56.400 -0.243 0.000 0.777 483 E CB 1.736 31.362 29.700 -0.124 0.000 1.108 483 E HN 0.312 nan 8.360 nan 0.000 0.401 484 L N 3.625 124.388 121.223 -0.765 0.000 2.313 484 L HA 0.453 4.793 4.340 -0.000 0.000 0.283 484 L C -0.976 175.171 176.870 -1.206 0.000 1.013 484 L CA -0.174 54.144 54.840 -0.869 0.000 0.816 484 L CB 0.463 41.976 42.059 -0.911 0.000 1.236 484 L HN 0.467 nan 8.230 nan 0.000 0.419 485 F N 3.342 122.731 119.950 -0.934 0.000 2.507 485 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 485 F C -0.362 174.992 175.800 -0.743 0.000 1.116 485 F CA -0.494 57.137 58.000 -0.615 0.000 0.930 485 F CB 1.388 40.285 39.000 -0.172 0.000 1.146 485 F HN 0.165 nan 8.300 nan 0.000 0.447 486 F N 0.677 120.780 119.950 0.256 0.000 2.603 486 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 486 F C 0.795 176.473 175.800 -0.203 0.000 1.066 486 F CA -1.252 56.766 58.000 0.030 0.000 0.941 486 F CB 1.698 40.661 39.000 -0.063 0.000 1.291 486 F HN 0.326 nan 8.300 nan 0.000 0.472 487 K N -0.708 119.337 120.400 -0.592 0.000 2.103 487 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 487 K C 0.384 176.821 176.600 -0.271 0.000 1.052 487 K CA 1.048 56.817 56.287 -0.864 0.000 0.945 487 K CB -0.177 31.634 32.500 -1.147 0.000 0.722 487 K HN 0.493 nan 8.250 nan 0.000 0.443 488 T N -0.085 114.324 114.554 -0.241 0.000 2.940 488 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 488 T C 0.503 174.863 174.700 -0.568 0.000 1.033 488 T CA -0.795 61.122 62.100 -0.305 0.000 1.033 488 T CB 2.333 71.089 68.868 -0.188 0.000 1.079 488 T HN 0.065 nan 8.240 nan 0.000 0.496 489 R N 0.937 120.976 120.500 -0.769 0.000 2.090 489 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 489 R C 2.570 178.731 176.300 -0.233 0.000 1.110 489 R CA 1.674 57.427 56.100 -0.578 0.000 0.973 489 R CB -0.423 29.654 30.300 -0.373 0.000 0.869 489 R HN 0.858 nan 8.270 nan 0.000 0.440 490 E N 0.889 120.980 120.200 -0.182 0.000 2.114 490 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 490 E C 1.780 178.325 176.600 -0.091 0.000 1.008 490 E CA 1.525 57.860 56.400 -0.109 0.000 0.810 490 E CB -0.650 28.997 29.700 -0.089 0.000 0.739 490 E HN 0.112 nan 8.360 nan 0.000 0.456 491 L N 0.503 121.668 121.223 -0.097 0.000 2.156 491 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 491 L C 2.465 179.230 176.870 -0.176 0.000 1.095 491 L CA 2.106 56.917 54.840 -0.048 0.000 0.770 491 L CB -0.699 41.357 42.059 -0.005 0.000 0.914 491 L HN 0.471 nan 8.230 nan 0.000 0.439 492 K N -0.262 120.039 120.400 -0.164 0.000 2.026 492 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 492 K C 2.266 178.837 176.600 -0.048 0.000 1.048 492 K CA 1.649 57.866 56.287 -0.116 0.000 0.929 492 K CB 0.192 32.803 32.500 0.184 0.000 0.713 492 K HN 0.074 nan 8.250 nan 0.000 0.439 493 K N 0.893 121.263 120.400 -0.051 0.000 2.025 493 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 493 K C 2.115 178.676 176.600 -0.066 0.000 1.049 493 K CA 1.567 57.819 56.287 -0.058 0.000 0.933 493 K CB -0.344 32.123 32.500 -0.054 0.000 0.714 493 K HN 0.343 nan 8.250 nan 0.000 0.438 494 K N -0.900 119.458 120.400 -0.070 0.000 2.034 494 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 494 K C 2.140 178.655 176.600 -0.142 0.000 1.051 494 K CA 2.343 58.563 56.287 -0.111 0.000 0.931 494 K CB -0.342 32.089 32.500 -0.115 0.000 0.715 494 K HN 0.357 nan 8.250 nan 0.000 0.446 495 W N 0.795 121.976 121.300 -0.199 0.000 2.379 495 W HA -0.057 4.603 4.660 -0.000 0.000 0.307 495 W C 2.446 178.997 176.519 0.053 0.000 1.200 495 W CA 0.979 58.255 57.345 -0.115 0.000 1.297 495 W CB -0.246 29.067 29.460 -0.243 0.000 1.140 495 W HN 0.077 nan 8.180 nan 0.000 0.507 496 M N 0.169 119.843 119.600 0.124 0.000 2.117 496 M HA -0.252 4.228 4.480 -0.000 0.000 0.262 496 M C 2.186 178.462 176.300 -0.040 0.000 1.065 496 M CA 1.869 57.063 55.300 -0.177 0.000 1.114 496 M CB -0.430 31.869 32.600 -0.502 0.000 1.361 496 M HN 0.045 nan 8.290 nan 0.000 0.408 497 E N -0.351 119.811 120.200 -0.064 0.000 2.070 497 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 497 E C 1.938 178.496 176.600 -0.070 0.000 1.004 497 E CA 1.507 57.865 56.400 -0.070 0.000 0.805 497 E CB 0.035 29.680 29.700 -0.092 0.000 0.744 497 E HN 0.534 nan 8.360 nan 0.000 0.451 498 Q N -0.624 119.099 119.800 -0.129 0.000 2.167 498 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 498 Q C 2.015 177.916 176.000 -0.165 0.000 0.970 498 Q CA 0.934 56.611 55.803 -0.208 0.000 0.855 498 Q CB -0.257 28.235 28.738 -0.410 0.000 0.911 498 Q HN 0.350 nan 8.270 nan 0.000 0.438 499 F N 1.666 121.597 119.950 -0.032 0.000 2.146 499 F HA -0.122 4.405 4.527 0.000 0.000 0.298 499 F C 2.235 178.037 175.800 0.003 0.000 1.096 499 F CA 1.120 59.133 58.000 0.022 0.000 1.275 499 F CB -0.136 38.899 39.000 0.059 0.000 1.008 499 F HN 0.154 nan 8.300 nan 0.000 0.480 500 E N -0.282 120.003 120.200 0.141 0.000 2.118 500 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 500 E C 2.157 178.792 176.600 0.058 0.000 0.992 500 E CA 1.528 57.975 56.400 0.079 0.000 0.804 500 E CB -0.389 29.325 29.700 0.023 0.000 0.741 500 E HN 0.456 nan 8.360 nan 0.000 0.458 501 M N 0.859 120.470 119.600 0.018 0.000 2.077 501 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 501 M C 2.583 178.890 176.300 0.011 0.000 1.070 501 M CA 1.550 56.848 55.300 -0.002 0.000 1.125 501 M CB -0.322 32.251 32.600 -0.046 0.000 1.339 501 M HN 0.144 nan 8.290 nan 0.000 0.409 502 A N 0.614 123.433 122.820 -0.001 0.000 1.903 502 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 502 A C 2.066 179.691 177.584 0.069 0.000 1.191 502 A CA 2.058 54.101 52.037 0.011 0.000 0.638 502 A CB -1.155 17.846 19.000 0.003 0.000 0.823 502 A HN 0.512 nan 8.150 nan 0.000 0.451 503 I N -0.488 120.163 120.570 0.136 0.000 2.353 503 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 503 I C 2.761 178.979 176.117 0.169 0.000 1.119 503 I CA 1.303 62.722 61.300 0.198 0.000 1.417 503 I CB -0.187 37.961 38.000 0.246 0.000 1.078 503 I HN 0.459 nan 8.210 nan 0.000 0.421 504 S N 1.232 117.003 115.700 0.118 0.000 2.419 504 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 504 S C 1.853 176.500 174.600 0.079 0.000 1.016 504 S CA 1.383 59.640 58.200 0.095 0.000 0.974 504 S CB -0.424 62.813 63.200 0.061 0.000 0.786 504 S HN 0.400 nan 8.310 nan 0.000 0.492 505 N N 0.959 119.692 118.700 0.054 0.000 2.223 505 N HA 0.065 4.805 4.740 -0.000 0.000 0.185 505 N C 1.561 177.126 175.510 0.093 0.000 1.016 505 N CA 1.482 54.568 53.050 0.059 0.000 0.863 505 N CB -0.184 38.288 38.487 -0.025 0.000 0.983 505 N HN 0.530 nan 8.380 nan 0.000 0.429 506 I N -1.819 118.734 120.570 -0.029 0.000 3.673 506 I HA 0.003 4.173 4.170 -0.000 0.000 0.281 506 I C -0.455 175.371 176.117 -0.485 0.000 1.182 506 I CA 0.193 61.324 61.300 -0.282 0.000 1.391 506 I CB 0.654 38.404 38.000 -0.418 0.000 1.383 506 I HN -0.117 nan 8.210 nan 0.000 0.456 507 Y N 2.932 123.289 120.300 0.095 0.000 2.837 507 Y HA 0.371 4.921 4.550 0.000 0.000 0.356 507 Y C -2.307 173.624 175.900 0.052 0.000 1.035 507 Y CA -3.074 55.072 58.100 0.076 0.000 1.165 507 Y CB -0.446 38.048 38.460 0.056 0.000 1.147 507 Y HN 0.002 nan 8.280 nan 0.000 0.628 508 P HA -0.015 nan 4.420 nan 0.000 0.274 508 P C 0.088 177.400 177.300 0.020 0.000 1.260 508 P CA -0.389 62.721 63.100 0.015 0.000 0.793 508 P CB 1.139 32.748 31.700 -0.153 0.000 1.048 509 E N 0.932 121.129 120.200 -0.005 0.000 2.452 509 E HA -0.101 4.249 4.350 -0.000 0.000 0.261 509 E C 0.082 176.680 176.600 -0.004 0.000 0.987 509 E CA 0.307 56.709 56.400 0.004 0.000 0.926 509 E CB -0.271 29.425 29.700 -0.008 0.000 0.934 509 E HN 0.347 nan 8.360 nan 0.000 0.452 510 N N 1.697 120.423 118.700 0.044 0.000 2.776 510 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 510 N C 0.467 176.070 175.510 0.155 0.000 1.112 510 N CA 0.828 53.926 53.050 0.080 0.000 0.733 510 N CB -1.430 37.080 38.487 0.038 0.000 1.097 510 N HN 0.571 nan 8.380 nan 0.000 0.558 511 A N -0.226 122.684 122.820 0.150 0.000 1.948 511 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 511 A C 2.003 179.741 177.584 0.257 0.000 1.177 511 A CA 2.524 54.724 52.037 0.271 0.000 0.636 511 A CB -0.378 18.747 19.000 0.208 0.000 0.815 511 A HN 0.620 nan 8.150 nan 0.000 0.449 512 T N -3.779 110.877 114.554 0.170 0.000 3.040 512 T HA 0.623 4.973 4.350 -0.000 0.000 0.266 512 T C 0.613 175.374 174.700 0.102 0.000 1.005 512 T CA 0.357 62.522 62.100 0.108 0.000 0.906 512 T CB -0.198 68.713 68.868 0.072 0.000 1.082 512 T HN 0.649 nan 8.240 nan 0.000 0.531 513 A N 2.123 125.033 122.820 0.149 0.000 2.483 513 A HA 0.411 4.731 4.320 -0.000 0.000 0.238 513 A C 0.808 178.492 177.584 0.167 0.000 1.070 513 A CA 0.003 52.122 52.037 0.137 0.000 0.770 513 A CB -0.772 18.314 19.000 0.144 0.000 1.008 513 A HN 0.645 nan 8.150 nan 0.000 0.497 514 N N -0.071 118.684 118.700 0.091 0.000 2.710 514 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 514 N C 0.759 176.172 175.510 -0.161 0.000 1.059 514 N CA 1.484 54.549 53.050 0.025 0.000 0.720 514 N CB -1.342 37.212 38.487 0.111 0.000 0.983 514 N HN 2.047 nan 8.380 nan 0.000 0.544 515 G N -1.758 106.964 108.800 -0.130 0.000 2.147 515 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 515 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 515 G C -0.090 174.631 174.900 -0.298 0.000 1.005 515 G CA 0.404 45.386 45.100 -0.197 0.000 0.713 515 G HN 0.684 nan 8.290 nan 0.000 0.515 516 H N -0.470 118.511 119.070 -0.148 0.000 2.517 516 H HA 0.582 5.138 4.556 -0.000 0.000 0.346 516 H C -0.765 174.387 175.328 -0.294 0.000 1.222 516 H CA -0.303 55.541 56.048 -0.340 0.000 1.314 516 H CB 1.860 31.166 29.762 -0.759 0.000 1.609 516 H HN 0.143 nan 8.280 nan 0.000 0.571 517 D N 1.226 121.505 120.400 -0.202 0.000 2.443 517 D HA 0.165 4.805 4.640 -0.000 0.000 0.281 517 D C -1.088 175.197 176.300 -0.025 0.000 1.210 517 D CA -0.386 53.577 54.000 -0.062 0.000 0.875 517 D CB -0.484 40.331 40.800 0.025 0.000 1.125 517 D HN 0.128 nan 8.370 nan 0.000 0.503 518 F N 1.624 121.677 119.950 0.171 0.000 2.438 518 F HA 0.367 4.894 4.527 -0.000 0.000 0.356 518 F C 0.932 176.920 175.800 0.314 0.000 1.099 518 F CA -0.100 58.018 58.000 0.197 0.000 1.185 518 F CB 0.930 39.964 39.000 0.057 0.000 1.115 518 F HN 0.084 nan 8.300 nan 0.000 0.526 519 Q N 2.964 123.116 119.800 0.587 0.000 2.375 519 Q HA 0.463 4.803 4.340 -0.000 0.000 0.271 519 Q C -0.572 175.570 176.000 0.236 0.000 1.074 519 Q CA -1.074 54.977 55.803 0.414 0.000 0.808 519 Q CB 2.579 31.493 28.738 0.294 0.000 1.327 519 Q HN 0.530 nan 8.270 nan 0.000 0.441 520 M N 2.440 121.983 119.600 -0.095 0.000 2.256 520 M HA -0.079 4.401 4.480 -0.000 0.000 0.392 520 M C -0.798 175.511 176.300 0.015 0.000 1.406 520 M CA 1.223 56.290 55.300 -0.387 0.000 0.861 520 M CB -0.121 32.299 32.600 -0.300 0.000 1.977 520 M HN 0.518 nan 8.290 nan 0.000 0.492 521 F N 1.718 121.511 119.950 -0.262 0.000 2.626 521 F HA 0.507 5.034 4.527 -0.000 0.000 0.311 521 F C -0.720 174.692 175.800 -0.647 0.000 1.088 521 F CA -0.677 57.067 58.000 -0.427 0.000 0.949 521 F CB 1.970 40.615 39.000 -0.591 0.000 1.322 521 F HN 0.381 nan 8.300 nan 0.000 0.461 522 S N 4.285 119.240 115.700 -1.243 0.000 2.745 522 S HA 0.538 5.008 4.470 -0.000 0.000 0.283 522 S C -1.456 172.741 174.600 -0.671 0.000 1.170 522 S CA -0.393 57.266 58.200 -0.901 0.000 1.119 522 S CB -0.258 62.252 63.200 -1.150 0.000 1.035 522 S HN 0.404 nan 8.310 nan 0.000 0.483 523 F N 2.052 121.991 119.950 -0.018 0.000 2.424 523 F HA 0.326 4.853 4.527 -0.000 0.000 0.356 523 F C 1.546 177.361 175.800 0.026 0.000 1.110 523 F CA -0.564 57.511 58.000 0.125 0.000 1.161 523 F CB 1.368 40.459 39.000 0.151 0.000 1.115 523 F HN 0.612 nan 8.300 nan 0.000 0.507 524 E N 2.050 122.354 120.200 0.174 0.000 2.474 524 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 524 E C -0.130 176.530 176.600 0.100 0.000 1.039 524 E CA 0.181 56.634 56.400 0.089 0.000 0.881 524 E CB -0.173 29.542 29.700 0.025 0.000 0.970 524 E HN 0.785 nan 8.360 nan 0.000 0.486 525 E N 0.028 120.312 120.200 0.141 0.000 2.312 525 E HA 0.360 4.710 4.350 -0.000 0.000 0.267 525 E C -0.706 175.938 176.600 0.073 0.000 0.894 525 E CA -0.747 55.706 56.400 0.090 0.000 0.773 525 E CB 1.862 31.607 29.700 0.074 0.000 1.241 525 E HN 0.128 nan 8.360 nan 0.000 0.432 526 T N 1.888 116.462 114.554 0.033 0.000 2.905 526 T HA 0.105 4.455 4.350 -0.000 0.000 0.299 526 T C -0.232 174.447 174.700 -0.035 0.000 1.024 526 T CA 0.425 62.525 62.100 -0.000 0.000 1.151 526 T CB 0.103 68.970 68.868 -0.001 0.000 0.987 526 T HN 0.361 nan 8.240 nan 0.000 0.535 527 T N 2.514 117.005 114.554 -0.104 0.000 3.105 527 T HA 0.483 4.833 4.350 -0.000 0.000 0.321 527 T C -0.264 174.296 174.700 -0.233 0.000 1.135 527 T CA -0.996 60.990 62.100 -0.189 0.000 1.053 527 T CB 1.580 70.231 68.868 -0.361 0.000 1.133 527 T HN 0.661 nan 8.240 nan 0.000 0.463 528 S N 0.522 116.110 115.700 -0.186 0.000 2.722 528 S HA 0.667 5.137 4.470 -0.000 0.000 0.292 528 S C 0.263 174.714 174.600 -0.248 0.000 1.135 528 S CA -0.954 57.141 58.200 -0.175 0.000 1.003 528 S CB 1.166 64.315 63.200 -0.084 0.000 1.067 528 S HN 0.969 nan 8.310 nan 0.000 0.546 529 C N 1.554 120.698 119.300 -0.259 0.000 2.369 529 C HA 0.478 4.938 4.460 -0.000 0.000 0.358 529 C C 1.685 176.587 174.990 -0.147 0.000 1.274 529 C CA -0.558 58.264 59.018 -0.326 0.000 1.935 529 C CB -0.249 27.173 27.740 -0.530 0.000 2.431 529 C HN 1.161 nan 8.230 nan 0.000 0.545 530 K N 3.880 124.209 120.400 -0.118 0.000 2.360 530 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 530 K C 1.816 178.402 176.600 -0.024 0.000 1.046 530 K CA 1.716 57.974 56.287 -0.048 0.000 0.940 530 K CB -0.028 32.464 32.500 -0.012 0.000 0.748 530 K HN 0.884 nan 8.250 nan 0.000 0.465 531 A N -0.017 122.785 122.820 -0.031 0.000 1.854 531 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 531 A C 2.362 179.952 177.584 0.011 0.000 1.192 531 A CA 1.410 53.445 52.037 -0.002 0.000 0.611 531 A CB -0.600 18.399 19.000 -0.002 0.000 0.832 531 A HN 0.651 nan 8.150 nan 0.000 0.442 532 C N -3.952 115.359 119.300 0.020 0.000 2.794 532 C HA 0.544 5.004 4.460 -0.000 0.000 0.443 532 C C 0.906 175.919 174.990 0.038 0.000 1.484 532 C CA 0.890 59.934 59.018 0.044 0.000 2.501 532 C CB 0.344 28.146 27.740 0.102 0.000 2.715 532 C HN 0.539 nan 8.230 nan 0.000 0.570 533 Q N 0.793 120.618 119.800 0.041 0.000 2.556 533 Q HA 0.440 4.780 4.340 -0.000 0.000 0.301 533 Q C -0.626 175.392 176.000 0.030 0.000 0.768 533 Q CA -0.063 55.754 55.803 0.022 0.000 1.054 533 Q CB 0.179 28.925 28.738 0.013 0.000 1.425 533 Q HN 0.552 nan 8.270 nan 0.000 0.378 534 M N 0.336 119.985 119.600 0.083 0.000 2.513 534 M HA 0.383 4.863 4.480 -0.000 0.000 0.291 534 M C -0.125 176.241 176.300 0.111 0.000 1.190 534 M CA -0.954 54.404 55.300 0.098 0.000 0.960 534 M CB 0.459 33.122 32.600 0.105 0.000 1.517 534 M HN 0.210 nan 8.290 nan 0.000 0.499 535 L N 1.420 122.699 121.223 0.093 0.000 2.417 535 L HA 0.234 4.574 4.340 -0.000 0.000 0.268 535 L C -0.119 176.844 176.870 0.155 0.000 1.158 535 L CA -0.153 54.716 54.840 0.048 0.000 0.819 535 L CB 0.016 42.096 42.059 0.035 0.000 1.112 535 L HN 0.355 nan 8.230 nan 0.000 0.458 536 L N 3.862 125.048 121.223 -0.061 0.000 2.410 536 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 536 L C 0.435 177.334 176.870 0.048 0.000 1.144 536 L CA 0.262 55.068 54.840 -0.058 0.000 0.863 536 L CB 0.246 42.065 42.059 -0.400 0.000 1.140 536 L HN 0.586 nan 8.230 nan 0.000 0.463 537 R N 1.888 122.459 120.500 0.118 0.000 2.407 537 R HA 0.683 5.023 4.340 -0.000 0.000 0.303 537 R C 0.367 176.728 176.300 0.102 0.000 0.981 537 R CA 0.153 56.308 56.100 0.093 0.000 0.905 537 R CB 1.590 31.933 30.300 0.072 0.000 1.099 537 R HN 0.889 nan 8.270 nan 0.000 0.459 538 G N 0.264 109.123 108.800 0.097 0.000 2.549 538 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.404 538 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.404 538 G C 0.160 175.135 174.900 0.125 0.000 1.292 538 G CA -0.246 44.921 45.100 0.113 0.000 0.935 538 G HN 0.611 nan 8.290 nan 0.000 0.512 539 T N -2.827 111.815 114.554 0.147 0.000 3.084 539 T HA 0.575 4.925 4.350 -0.000 0.000 0.270 539 T C -0.114 174.711 174.700 0.209 0.000 1.008 539 T CA 1.022 63.206 62.100 0.140 0.000 0.900 539 T CB 0.285 69.208 68.868 0.092 0.000 1.084 539 T HN 1.913 nan 8.240 nan 0.000 0.538 540 F N 1.186 121.142 119.950 0.010 0.000 2.749 540 F HA 0.420 4.947 4.527 -0.000 0.000 0.339 540 F C -1.370 174.459 175.800 0.048 0.000 1.211 540 F CA -2.044 55.929 58.000 -0.045 0.000 1.099 540 F CB 0.445 39.428 39.000 -0.028 0.000 1.359 540 F HN 0.127 nan 8.300 nan 0.000 0.549 541 Y N 4.142 124.119 120.300 -0.539 0.000 3.225 541 Y HA -0.319 4.231 4.550 -0.000 0.000 0.211 541 Y C 1.488 177.261 175.900 -0.213 0.000 1.223 541 Y CA 1.374 59.160 58.100 -0.522 0.000 1.284 541 Y CB -1.649 36.310 38.460 -0.833 0.000 1.367 541 Y HN 0.731 nan 8.280 nan 0.000 0.566 542 Q N -0.253 119.644 119.800 0.162 0.000 2.197 542 Q HA 0.075 4.415 4.340 -0.000 0.000 0.207 542 Q C 1.847 178.011 176.000 0.275 0.000 0.984 542 Q CA 1.742 57.697 55.803 0.254 0.000 0.869 542 Q CB 0.003 28.948 28.738 0.345 0.000 0.906 542 Q HN 0.764 nan 8.270 nan 0.000 0.426 543 G N -2.757 106.268 108.800 0.375 0.000 2.619 543 G HA2 0.394 4.354 3.960 -0.000 0.000 0.146 543 G HA3 0.394 4.354 3.960 -0.000 0.000 0.146 543 G C -1.699 173.244 174.900 0.073 0.000 1.192 543 G CA -0.826 44.473 45.100 0.332 0.000 1.063 543 G HN 0.030 nan 8.290 nan 0.000 0.538 544 Y N -0.060 120.426 120.300 0.310 0.000 2.512 544 Y HA 0.768 5.318 4.550 -0.000 0.000 0.348 544 Y C 0.330 176.420 175.900 0.317 0.000 0.990 544 Y CA -0.799 57.454 58.100 0.255 0.000 1.033 544 Y CB 2.505 41.023 38.460 0.096 0.000 1.259 544 Y HN 0.503 nan 8.280 nan 0.000 0.461 545 R N 1.312 121.993 120.500 0.302 0.000 2.589 545 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 545 R C -1.160 175.310 176.300 0.283 0.000 0.963 545 R CA -0.608 55.567 56.100 0.125 0.000 0.905 545 R CB 1.336 31.309 30.300 -0.545 0.000 1.144 545 R HN 0.888 nan 8.270 nan 0.000 0.459 546 C N 2.800 122.214 119.300 0.190 0.000 2.601 546 C HA 0.167 4.627 4.460 -0.000 0.000 0.409 546 C C 1.554 176.544 174.990 0.000 0.000 1.293 546 C CA -0.139 58.843 59.018 -0.059 0.000 2.101 546 C CB -0.038 27.540 27.740 -0.269 0.000 2.639 546 C HN 1.027 nan 8.230 nan 0.000 0.592 547 H N 1.949 121.002 119.070 -0.029 0.000 2.436 547 H HA 0.073 4.629 4.556 -0.000 0.000 0.294 547 H C 2.201 177.524 175.328 -0.010 0.000 1.048 547 H CA 1.742 57.793 56.048 0.004 0.000 1.353 547 H CB 0.302 30.081 29.762 0.029 0.000 1.414 547 H HN 0.674 nan 8.280 nan 0.000 0.536 548 R N -0.345 120.214 120.500 0.098 0.000 2.057 548 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 548 R C 0.804 177.115 176.300 0.018 0.000 1.136 548 R CA 1.000 57.127 56.100 0.046 0.000 0.968 548 R CB -0.165 30.134 30.300 -0.002 0.000 0.863 548 R HN 0.284 nan 8.270 nan 0.000 0.433 549 C N 0.891 120.206 119.300 0.024 0.000 2.335 549 C HA 0.542 5.002 4.460 -0.000 0.000 0.363 549 C C 0.514 175.511 174.990 0.012 0.000 1.198 549 C CA -1.493 57.543 59.018 0.030 0.000 2.279 549 C CB 1.025 28.812 27.740 0.078 0.000 2.334 549 C HN 0.395 nan 8.230 nan 0.000 0.559 550 R N 1.268 121.766 120.500 -0.003 0.000 2.347 550 R HA 0.511 4.851 4.340 -0.000 0.000 0.304 550 R C -0.561 175.751 176.300 0.021 0.000 1.072 550 R CA 0.265 56.348 56.100 -0.028 0.000 0.980 550 R CB 0.257 30.528 30.300 -0.048 0.000 0.986 550 R HN 1.086 nan 8.270 nan 0.000 0.448 551 A N 3.933 126.788 122.820 0.059 0.000 2.768 551 A HA 0.273 4.593 4.320 -0.000 0.000 0.299 551 A C -0.926 176.777 177.584 0.199 0.000 1.171 551 A CA -0.702 51.417 52.037 0.137 0.000 0.759 551 A CB 1.275 20.385 19.000 0.183 0.000 1.267 551 A HN 0.711 nan 8.150 nan 0.000 0.421 552 S N 1.035 116.781 115.700 0.076 0.000 2.531 552 S HA 0.630 5.100 4.470 -0.000 0.000 0.279 552 S C 0.423 174.965 174.600 -0.097 0.000 1.305 552 S CA 0.525 58.747 58.200 0.036 0.000 1.058 552 S CB 0.982 64.080 63.200 -0.169 0.000 0.899 552 S HN 1.697 nan 8.310 nan 0.000 0.493 553 A N 2.908 125.665 122.820 -0.105 0.000 2.612 553 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 553 A C -1.189 176.280 177.584 -0.192 0.000 1.075 553 A CA -0.984 50.888 52.037 -0.276 0.000 0.680 553 A CB 0.637 19.410 19.000 -0.378 0.000 1.279 553 A HN 0.881 nan 8.150 nan 0.000 0.411 554 H N 1.056 120.082 119.070 -0.074 0.000 2.707 554 H HA 0.258 4.814 4.556 -0.000 0.000 0.359 554 H C 1.296 176.587 175.328 -0.062 0.000 1.113 554 H CA 0.286 56.324 56.048 -0.016 0.000 1.422 554 H CB 1.027 30.763 29.762 -0.043 0.000 1.443 554 H HN 0.776 nan 8.280 nan 0.000 0.591 555 K N 1.525 122.021 120.400 0.161 0.000 2.107 555 K HA -0.275 4.045 4.320 -0.000 0.000 0.211 555 K C 0.931 177.464 176.600 -0.112 0.000 1.049 555 K CA 2.265 58.533 56.287 -0.031 0.000 0.927 555 K CB 0.079 32.633 32.500 0.089 0.000 0.714 555 K HN 0.657 nan 8.250 nan 0.000 0.452 556 E N -0.790 119.391 120.200 -0.032 0.000 2.371 556 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 556 E C 1.678 178.244 176.600 -0.057 0.000 1.012 556 E CA 0.595 56.964 56.400 -0.051 0.000 0.860 556 E CB -0.002 29.671 29.700 -0.045 0.000 0.811 556 E HN 0.259 nan 8.360 nan 0.000 0.502 557 C N 0.770 120.041 119.300 -0.048 0.000 2.618 557 C HA 0.211 4.671 4.460 -0.000 0.000 0.264 557 C C 2.165 177.069 174.990 -0.142 0.000 1.334 557 C CA -0.282 58.702 59.018 -0.056 0.000 1.731 557 C CB -1.038 26.707 27.740 0.008 0.000 1.852 557 C HN 0.450 nan 8.230 nan 0.000 0.566 558 L N 1.202 122.280 121.223 -0.242 0.000 2.043 558 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 558 L C 2.630 179.443 176.870 -0.096 0.000 1.075 558 L CA 2.060 56.682 54.840 -0.365 0.000 0.752 558 L CB -0.932 40.868 42.059 -0.432 0.000 0.891 558 L HN 0.529 nan 8.230 nan 0.000 0.432 559 G N -1.232 107.549 108.800 -0.031 0.000 2.712 559 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 559 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 559 G C 1.698 176.627 174.900 0.048 0.000 1.142 559 G CA -0.092 45.034 45.100 0.043 0.000 0.789 559 G HN 0.248 nan 8.290 nan 0.000 0.535 560 R N -0.511 119.998 120.500 0.014 0.000 2.210 560 R HA 0.180 4.520 4.340 -0.000 0.000 0.203 560 R C 1.142 177.465 176.300 0.040 0.000 1.010 560 R CA -0.118 55.996 56.100 0.022 0.000 1.008 560 R CB 0.183 30.485 30.300 0.003 0.000 0.923 560 R HN 0.237 nan 8.270 nan 0.000 0.469 561 V N 2.642 122.577 119.914 0.034 0.000 2.673 561 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 561 V C -2.257 173.933 176.094 0.160 0.000 1.046 561 V CA -1.911 60.425 62.300 0.061 0.000 1.126 561 V CB 0.777 32.609 31.823 0.016 0.000 0.934 561 V HN 0.040 nan 8.190 nan 0.000 0.487 562 P HA 0.237 nan 4.420 nan 0.000 0.270 562 P C -2.685 174.778 177.300 0.272 0.000 1.227 562 P CA -0.891 62.306 63.100 0.162 0.000 0.788 562 P CB -0.498 31.267 31.700 0.108 0.000 0.926 563 P HA 0.010 nan 4.420 nan 0.000 0.269 563 P C 0.790 178.034 177.300 -0.093 0.000 1.215 563 P CA -0.103 63.016 63.100 0.032 0.000 0.780 563 P CB 0.237 31.931 31.700 -0.011 0.000 0.898 564 C N 2.636 121.647 119.300 -0.482 0.000 2.455 564 C HA 0.031 4.491 4.460 -0.000 0.000 0.281 564 C C 1.994 176.883 174.990 -0.168 0.000 1.237 564 C CA 1.953 60.661 59.018 -0.517 0.000 1.726 564 C CB -2.082 25.167 27.740 -0.819 0.000 2.068 564 C HN 0.885 nan 8.230 nan 0.000 0.466 565 G N 0.322 109.034 108.800 -0.148 0.000 2.422 565 G HA2 0.124 4.084 3.960 -0.000 0.000 0.301 565 G HA3 0.124 4.084 3.960 -0.000 0.000 0.301 565 G C 0.251 175.123 174.900 -0.046 0.000 0.981 565 G CA 0.752 45.808 45.100 -0.073 0.000 0.994 565 G HN 1.316 nan 8.290 nan 0.000 0.514 566 G N 0.000 108.770 108.800 -0.050 0.000 5.446 566 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 566 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 566 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 566 G HN 0.000 nan 8.290 nan 0.000 0.925