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 3dyt_1_A DATA FIRST_RESID 230 DATA SEQUENCE EKIPIIVGDY GPXWVYPTST FDCVVADPRK GSKXYGLKSY IEYQLTPTNT DATA SEQUENCE NRSVNHRYKH FDWLYERLLV KFGSAIPIPS LPXXXXXXXX XXXFIKXRXE DATA SEQUENCE RLQAWXTRXC RHPVISESEV FQQFLNFRDE KEWKTGKRKA ERDELAGVXI DATA SEQUENCE FSTXEPEAPD LDLVEIEQKC EAVGKFTKAX DDGVKELLTV GQEHWKRCTG DATA SEQUENCE PLPKEYQKIG KALQSLATVF SSSGYQGETD LNDAITEAGK TYEEIASLVA DATA SEQUENCE EQPKKDLHFL XECNHEYKGF LGCFPDIIGT HKGAIEKVKE SDKLVATSKI DATA SEQUENCE TLQDKQNXVK RVSIXSYALQ AEXNHFHSNR IYDYNSVIRL YLEQQVQFYE DATA SEQUENCE TIAEKLRQAL SRFPV 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 230 E HA 0.000 nan 4.350 nan 0.000 0.291 230 E C 0.000 176.600 176.600 0.000 0.000 1.382 230 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 230 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 231 K N 1.024 121.425 120.400 0.002 0.000 2.174 231 K HA 0.437 4.756 4.320 -0.001 0.000 0.275 231 K C 0.109 176.717 176.600 0.014 0.000 1.015 231 K CA -0.234 56.059 56.287 0.011 0.000 0.933 231 K CB 1.043 33.550 32.500 0.011 0.000 1.025 231 K HN 0.162 nan 8.250 nan 0.000 0.463 232 I N 5.176 125.767 120.570 0.035 0.000 2.354 232 I HA 0.196 4.365 4.170 -0.001 0.000 0.286 232 I C -2.096 174.082 176.117 0.101 0.000 1.007 232 I CA -2.247 59.081 61.300 0.046 0.000 1.167 232 I CB 1.684 39.711 38.000 0.044 0.000 1.320 232 I HN 0.228 nan 8.210 nan 0.000 0.458 233 P HA 0.394 nan 4.420 nan 0.000 0.279 233 P C -0.727 176.670 177.300 0.163 0.000 1.239 233 P CA -0.122 63.031 63.100 0.088 0.000 0.789 233 P CB 1.153 32.885 31.700 0.054 0.000 0.933 234 I N 3.520 124.142 120.570 0.086 0.000 2.466 234 I HA 0.445 4.615 4.170 -0.001 0.000 0.289 234 I C 0.520 176.616 176.117 -0.034 0.000 1.026 234 I CA -1.028 60.299 61.300 0.044 0.000 1.078 234 I CB 1.594 39.582 38.000 -0.020 0.000 1.249 234 I HN 0.289 nan 8.210 nan 0.000 0.429 235 I N 3.475 124.048 120.570 0.005 0.000 3.023 235 I HA 0.703 4.873 4.170 -0.001 0.000 0.312 235 I C -0.963 175.174 176.117 0.033 0.000 1.056 235 I CA -1.032 60.272 61.300 0.006 0.000 1.033 235 I CB 2.154 40.178 38.000 0.040 0.000 1.233 235 I HN 0.120 nan 8.210 nan 0.000 0.462 236 V N 2.743 122.682 119.914 0.042 0.000 2.370 236 V HA 0.697 4.817 4.120 -0.001 0.000 0.283 236 V C 0.649 176.776 176.094 0.054 0.000 1.023 236 V CA 0.047 62.390 62.300 0.071 0.000 0.857 236 V CB 0.636 32.513 31.823 0.090 0.000 0.985 236 V HN 1.040 nan 8.190 nan 0.000 0.443 237 G N 2.206 111.044 108.800 0.063 0.000 3.119 237 G HA2 0.347 4.306 3.960 -0.001 0.000 0.206 237 G HA3 0.347 4.306 3.960 -0.001 0.000 0.206 237 G C 0.145 175.048 174.900 0.004 0.000 1.313 237 G CA -0.252 44.877 45.100 0.049 0.000 1.010 237 G HN 0.513 nan 8.290 nan 0.000 0.578 238 D N -0.982 119.392 120.400 -0.043 0.000 2.309 238 D HA -0.029 4.610 4.640 -0.001 0.000 0.212 238 D C 0.765 176.790 176.300 -0.458 0.000 0.968 238 D CA 1.140 54.992 54.000 -0.246 0.000 0.882 238 D CB 0.046 40.651 40.800 -0.325 0.000 0.918 238 D HN 0.345 nan 8.370 nan 0.000 0.503 239 Y N -0.635 119.664 120.300 -0.001 0.000 2.636 239 Y HA 0.397 4.946 4.550 -0.001 0.000 0.260 239 Y C 1.528 177.426 175.900 -0.003 0.000 1.177 239 Y CA -0.034 58.063 58.100 -0.005 0.000 1.209 239 Y CB 0.793 39.251 38.460 -0.002 0.000 1.166 239 Y HN -0.040 nan 8.280 nan 0.000 0.531 240 G N 0.410 109.258 108.800 0.080 0.000 2.508 240 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 240 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 240 G C -2.601 172.350 174.900 0.085 0.000 1.287 240 G CA -1.188 43.951 45.100 0.065 0.000 0.916 240 G HN 0.053 nan 8.290 nan 0.000 0.574 244 V N 2.433 122.424 119.914 0.128 0.000 2.348 244 V HA 0.246 4.365 4.120 -0.001 0.000 0.270 244 V C -0.729 175.347 176.094 -0.030 0.000 1.037 244 V CA -0.445 61.908 62.300 0.089 0.000 0.872 244 V CB -0.471 31.390 31.823 0.062 0.000 1.002 244 V HN 0.309 nan 8.190 nan 0.000 0.464 245 Y N 6.340 126.678 120.300 0.062 0.000 2.310 245 Y HA 0.470 5.019 4.550 -0.000 0.000 0.326 245 Y C -1.230 174.681 175.900 0.018 0.000 1.151 245 Y CA -2.264 55.856 58.100 0.033 0.000 1.195 245 Y CB 0.619 39.106 38.460 0.046 0.000 1.210 245 Y HN 0.485 nan 8.280 nan 0.000 0.483 246 P HA 0.068 nan 4.420 nan 0.000 0.271 246 P C 0.438 177.796 177.300 0.098 0.000 1.218 246 P CA -0.244 62.901 63.100 0.076 0.000 0.780 246 P CB 1.056 32.786 31.700 0.049 0.000 0.901 247 T N -1.778 112.817 114.554 0.069 0.000 2.962 247 T HA -0.016 4.334 4.350 -0.001 0.000 0.270 247 T C 0.853 175.590 174.700 0.063 0.000 1.088 247 T CA 0.537 62.674 62.100 0.062 0.000 1.127 247 T CB -0.514 68.382 68.868 0.046 0.000 0.883 247 T HN 0.578 nan 8.240 nan 0.000 0.493 248 S N 1.625 117.368 115.700 0.073 0.000 2.526 248 S HA 0.561 5.030 4.470 -0.001 0.000 0.293 248 S C -0.250 174.419 174.600 0.115 0.000 1.092 248 S CA -1.114 57.136 58.200 0.082 0.000 0.980 248 S CB 1.642 64.890 63.200 0.079 0.000 1.048 248 S HN 0.443 nan 8.310 nan 0.000 0.483 249 T N 0.349 114.970 114.554 0.111 0.000 2.901 249 T HA 0.504 4.853 4.350 -0.001 0.000 0.301 249 T C -0.613 174.211 174.700 0.207 0.000 1.012 249 T CA -0.383 61.800 62.100 0.138 0.000 1.135 249 T CB -0.042 68.876 68.868 0.084 0.000 0.936 249 T HN 0.548 nan 8.240 nan 0.000 0.539 250 F N 1.934 121.920 119.950 0.060 0.000 2.480 250 F HA 0.698 5.224 4.527 -0.001 0.000 0.329 250 F C -0.412 175.445 175.800 0.095 0.000 1.091 250 F CA -1.057 56.990 58.000 0.078 0.000 0.972 250 F CB 1.640 40.690 39.000 0.083 0.000 1.150 250 F HN 0.755 nan 8.300 nan 0.000 0.467 251 D N 2.685 122.730 120.400 -0.592 0.000 2.677 251 D HA 0.409 5.048 4.640 -0.001 0.000 0.298 251 D C -1.839 174.154 176.300 -0.512 0.000 1.250 251 D CA -0.097 53.652 54.000 -0.418 0.000 0.888 251 D CB 2.290 43.009 40.800 -0.134 0.000 1.397 251 D HN 0.744 nan 8.370 nan 0.000 0.461 252 C N 1.530 120.705 119.300 -0.208 0.000 2.752 252 C HA 0.585 5.045 4.460 -0.001 0.000 0.360 252 C C -1.068 173.933 174.990 0.019 0.000 1.081 252 C CA -0.381 58.581 59.018 -0.094 0.000 1.272 252 C CB 0.264 27.995 27.740 -0.014 0.000 1.754 252 C HN 0.337 nan 8.230 nan 0.000 0.483 253 V N 6.203 126.135 119.914 0.029 0.000 2.530 253 V HA 0.362 4.481 4.120 -0.001 0.000 0.282 253 V C 0.209 176.362 176.094 0.099 0.000 1.048 253 V CA -0.177 62.158 62.300 0.058 0.000 0.997 253 V CB 1.478 33.325 31.823 0.041 0.000 0.987 253 V HN 0.677 nan 8.190 nan 0.000 0.477 254 V N 4.940 124.924 119.914 0.116 0.000 2.347 254 V HA 0.813 4.933 4.120 -0.001 0.000 0.280 254 V C 0.374 176.554 176.094 0.143 0.000 1.021 254 V CA -0.014 62.377 62.300 0.153 0.000 0.847 254 V CB 1.046 32.940 31.823 0.118 0.000 0.990 254 V HN 1.072 nan 8.190 nan 0.000 0.444 255 A N 3.578 126.489 122.820 0.151 0.000 2.532 255 A HA 0.711 5.031 4.320 -0.001 0.000 0.290 255 A C -1.005 176.622 177.584 0.072 0.000 1.143 255 A CA -0.648 51.449 52.037 0.101 0.000 0.728 255 A CB 1.527 20.554 19.000 0.046 0.000 1.317 255 A HN 0.630 nan 8.150 nan 0.000 0.414 256 D N 0.624 121.030 120.400 0.011 0.000 2.339 256 D HA 0.349 4.988 4.640 -0.001 0.000 0.256 256 D C -1.624 174.571 176.300 -0.176 0.000 1.214 256 D CA -1.665 52.286 54.000 -0.083 0.000 0.877 256 D CB 1.262 42.031 40.800 -0.051 0.000 1.111 256 D HN 0.080 nan 8.370 nan 0.000 0.478 257 P HA -0.041 nan 4.420 nan 0.000 0.223 257 P C 1.115 178.121 177.300 -0.490 0.000 1.151 257 P CA 0.690 63.463 63.100 -0.545 0.000 0.787 257 P CB 0.273 31.298 31.700 -1.125 0.000 0.788 258 R N 0.282 120.568 120.500 -0.357 0.000 2.152 258 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 258 R C 1.725 177.994 176.300 -0.052 0.000 1.117 258 R CA 1.059 57.100 56.100 -0.098 0.000 0.981 258 R CB -0.309 29.977 30.300 -0.024 0.000 0.870 258 R HN 0.301 nan 8.270 nan 0.000 0.451 259 K N -0.041 120.314 120.400 -0.075 0.000 2.374 259 K HA 0.113 4.433 4.320 -0.001 0.000 0.196 259 K C 0.943 177.521 176.600 -0.036 0.000 1.023 259 K CA 0.032 56.297 56.287 -0.037 0.000 1.103 259 K CB 1.017 33.501 32.500 -0.026 0.000 0.848 259 K HN 0.112 nan 8.250 nan 0.000 0.528 260 G N 0.967 109.730 108.800 -0.061 0.000 2.621 260 G HA2 0.004 3.963 3.960 -0.001 0.000 0.271 260 G HA3 0.004 3.963 3.960 -0.001 0.000 0.271 260 G C 0.731 175.619 174.900 -0.020 0.000 1.236 260 G CA -0.364 44.708 45.100 -0.047 0.000 0.958 260 G HN 0.154 nan 8.290 nan 0.000 0.512 261 S N -1.531 114.160 115.700 -0.015 0.000 2.593 261 S HA 0.173 4.643 4.470 -0.001 0.000 0.217 261 S C 0.865 175.467 174.600 0.003 0.000 0.966 261 S CA 0.137 58.335 58.200 -0.004 0.000 0.914 261 S CB 0.017 63.214 63.200 -0.005 0.000 0.776 261 S HN 0.468 nan 8.310 nan 0.000 0.523 265 G N 6.220 114.633 108.800 -0.645 0.000 2.320 265 G HA2 0.456 4.416 3.960 -0.001 0.000 0.300 265 G HA3 0.456 4.416 3.960 -0.001 0.000 0.300 265 G C -0.370 174.045 174.900 -0.809 0.000 1.126 265 G CA -0.597 44.180 45.100 -0.538 0.000 0.896 265 G HN 0.803 nan 8.290 nan 0.000 0.436 266 L N 1.206 122.177 121.223 -0.420 0.000 2.435 266 L HA 0.346 4.686 4.340 -0.001 0.000 0.258 266 L C 0.597 177.294 176.870 -0.289 0.000 1.257 266 L CA 0.681 55.372 54.840 -0.248 0.000 0.823 266 L CB 0.593 42.596 42.059 -0.093 0.000 1.111 266 L HN 0.642 nan 8.230 nan 0.000 0.543 267 K N -0.761 119.515 120.400 -0.207 0.000 2.644 267 K HA 0.307 4.627 4.320 -0.001 0.000 0.284 267 K C -1.612 174.876 176.600 -0.186 0.000 1.023 267 K CA -0.800 55.327 56.287 -0.266 0.000 0.809 267 K CB 1.201 33.395 32.500 -0.509 0.000 1.504 267 K HN 0.288 nan 8.250 nan 0.000 0.365 268 S N 0.758 116.341 115.700 -0.195 0.000 2.519 268 S HA 0.463 4.933 4.470 -0.001 0.000 0.309 268 S C -1.369 173.087 174.600 -0.240 0.000 1.100 268 S CA -0.799 57.322 58.200 -0.133 0.000 1.059 268 S CB 0.235 63.407 63.200 -0.047 0.000 1.008 268 S HN 0.443 nan 8.310 nan 0.000 0.478 269 Y N 1.828 122.120 120.300 -0.013 0.000 2.379 269 Y HA 0.560 5.110 4.550 -0.001 0.000 0.337 269 Y C 0.537 176.429 175.900 -0.015 0.000 1.238 269 Y CA -1.133 56.962 58.100 -0.007 0.000 1.405 269 Y CB -0.118 38.344 38.460 0.004 0.000 1.310 269 Y HN 0.424 nan 8.280 nan 0.000 0.569 270 I N 2.578 123.219 120.570 0.119 0.000 2.815 270 I HA -0.039 4.130 4.170 -0.001 0.000 0.291 270 I C 0.163 176.305 176.117 0.042 0.000 1.209 270 I CA 0.843 62.148 61.300 0.007 0.000 1.431 270 I CB 0.348 38.295 38.000 -0.087 0.000 1.351 270 I HN 0.765 nan 8.210 nan 0.000 0.585 271 E N 3.916 124.054 120.200 -0.103 0.000 2.336 271 E HA 0.497 4.847 4.350 -0.001 0.000 0.267 271 E C -1.713 174.642 176.600 -0.409 0.000 0.906 271 E CA -0.737 55.621 56.400 -0.070 0.000 0.781 271 E CB 2.285 32.072 29.700 0.145 0.000 1.261 271 E HN 0.290 nan 8.360 nan 0.000 0.436 272 Y N 0.772 121.176 120.300 0.174 0.000 2.364 272 Y HA 0.263 4.812 4.550 -0.000 0.000 0.340 272 Y C -0.168 175.798 175.900 0.110 0.000 0.975 272 Y CA -0.725 57.462 58.100 0.145 0.000 1.089 272 Y CB 1.858 40.452 38.460 0.224 0.000 1.192 272 Y HN 0.366 nan 8.280 nan 0.000 0.454 273 Q N 3.561 123.445 119.800 0.141 0.000 2.256 273 Q HA 0.628 4.967 4.340 -0.001 0.000 0.254 273 Q C -1.739 174.331 176.000 0.116 0.000 0.916 273 Q CA -0.475 55.356 55.803 0.046 0.000 0.932 273 Q CB 0.756 29.460 28.738 -0.057 0.000 1.207 273 Q HN 0.712 nan 8.270 nan 0.000 0.426 274 L N 3.466 124.740 121.223 0.084 0.000 2.356 274 L HA 0.530 4.870 4.340 -0.001 0.000 0.277 274 L C -0.793 176.098 176.870 0.036 0.000 0.996 274 L CA -0.751 54.160 54.840 0.117 0.000 0.822 274 L CB 2.156 44.335 42.059 0.200 0.000 1.256 274 L HN 0.627 nan 8.230 nan 0.000 0.413 275 T N 2.672 117.249 114.554 0.039 0.000 2.864 275 T HA 0.376 4.726 4.350 -0.001 0.000 0.310 275 T C -2.565 172.143 174.700 0.014 0.000 1.040 275 T CA -1.475 60.634 62.100 0.014 0.000 0.977 275 T CB 1.481 70.353 68.868 0.007 0.000 0.976 275 T HN 0.217 nan 8.240 nan 0.000 0.459 276 P HA 0.115 nan 4.420 nan 0.000 0.269 276 P C 1.346 178.656 177.300 0.017 0.000 1.215 276 P CA -0.303 62.802 63.100 0.008 0.000 0.780 276 P CB 0.427 32.244 31.700 0.195 0.000 0.898 277 T N -1.920 112.604 114.554 -0.049 0.000 2.962 277 T HA -0.165 4.184 4.350 -0.001 0.000 0.270 277 T C 0.958 175.721 174.700 0.105 0.000 1.088 277 T CA 1.346 63.456 62.100 0.018 0.000 1.127 277 T CB -1.153 67.709 68.868 -0.011 0.000 0.883 277 T HN 0.608 nan 8.240 nan 0.000 0.493 278 N N 0.247 119.070 118.700 0.205 0.000 2.313 278 N HA 0.174 4.914 4.740 -0.001 0.000 0.207 278 N C 0.112 175.699 175.510 0.128 0.000 1.141 278 N CA -0.297 52.867 53.050 0.190 0.000 0.830 278 N CB 0.420 39.060 38.487 0.255 0.000 1.008 278 N HN 0.285 nan 8.380 nan 0.000 0.481 279 T N -1.292 113.322 114.554 0.100 0.000 2.786 279 T HA 0.202 4.552 4.350 -0.001 0.000 0.316 279 T C -0.732 173.991 174.700 0.038 0.000 1.503 279 T CA -0.753 61.385 62.100 0.064 0.000 1.019 279 T CB 1.383 70.290 68.868 0.064 0.000 1.415 279 T HN -0.004 nan 8.240 nan 0.000 0.496 280 N N 0.713 119.425 118.700 0.021 0.000 2.325 280 N HA 0.158 4.898 4.740 -0.001 0.000 0.182 280 N C 0.307 175.812 175.510 -0.008 0.000 1.088 280 N CA 0.108 53.163 53.050 0.008 0.000 0.879 280 N CB 0.278 38.769 38.487 0.006 0.000 0.983 280 N HN 0.412 nan 8.380 nan 0.000 0.471 281 R N 0.774 121.265 120.500 -0.015 0.000 2.491 281 R HA 0.256 4.596 4.340 -0.001 0.000 0.283 281 R C -0.125 176.135 176.300 -0.068 0.000 1.072 281 R CA 0.298 56.370 56.100 -0.048 0.000 1.048 281 R CB 0.747 31.011 30.300 -0.060 0.000 0.983 281 R HN -0.107 nan 8.270 nan 0.000 0.450 282 S N 1.152 116.792 115.700 -0.100 0.000 2.578 282 S HA 0.527 4.996 4.470 -0.001 0.000 0.301 282 S C -0.571 173.889 174.600 -0.234 0.000 1.091 282 S CA -0.873 57.253 58.200 -0.123 0.000 1.032 282 S CB 1.897 65.044 63.200 -0.089 0.000 1.064 282 S HN 0.436 nan 8.310 nan 0.000 0.508 283 V N 0.836 120.577 119.914 -0.288 0.000 2.960 283 V HA 0.747 4.867 4.120 -0.001 0.000 0.315 283 V C -0.934 174.964 176.094 -0.326 0.000 1.087 283 V CA -0.997 61.017 62.300 -0.477 0.000 0.982 283 V CB 1.941 33.226 31.823 -0.896 0.000 1.039 283 V HN 0.710 nan 8.190 nan 0.000 0.437 284 N N 1.362 119.864 118.700 -0.330 0.000 2.430 284 N HA 0.626 5.366 4.740 -0.001 0.000 0.298 284 N C -1.148 174.142 175.510 -0.366 0.000 1.130 284 N CA -0.393 52.543 53.050 -0.190 0.000 0.894 284 N CB 1.066 39.534 38.487 -0.032 0.000 1.209 284 N HN 0.875 nan 8.380 nan 0.000 0.503 285 H N 0.052 119.145 119.070 0.040 0.000 2.947 285 H HA 0.241 4.796 4.556 -0.000 0.000 0.354 285 H C -0.129 175.278 175.328 0.130 0.000 1.085 285 H CA -0.541 55.480 56.048 -0.045 0.000 1.253 285 H CB 1.909 31.569 29.762 -0.170 0.000 1.757 285 H HN 0.546 nan 8.280 nan 0.000 0.523 286 R N 1.207 121.667 120.500 -0.066 0.000 2.707 286 R HA 0.027 4.367 4.340 -0.001 0.000 0.270 286 R C 0.582 177.077 176.300 0.325 0.000 1.083 286 R CA -0.405 55.710 56.100 0.026 0.000 1.182 286 R CB 0.774 30.755 30.300 -0.532 0.000 1.084 286 R HN 0.599 nan 8.270 nan 0.000 0.528 287 Y N 1.059 121.548 120.300 0.314 0.000 2.165 287 Y HA -0.276 4.274 4.550 -0.001 0.000 0.286 287 Y C 2.425 178.504 175.900 0.298 0.000 1.155 287 Y CA 2.244 60.556 58.100 0.355 0.000 1.164 287 Y CB -0.076 38.510 38.460 0.210 0.000 0.978 287 Y HN 0.746 nan 8.280 nan 0.000 0.513 288 K N -0.621 119.936 120.400 0.261 0.000 2.173 288 K HA -0.292 4.028 4.320 -0.001 0.000 0.207 288 K C 1.737 178.508 176.600 0.286 0.000 1.046 288 K CA 2.199 58.612 56.287 0.209 0.000 0.929 288 K CB -0.545 32.052 32.500 0.161 0.000 0.720 288 K HN 0.642 nan 8.250 nan 0.000 0.453 289 H N -1.609 117.522 119.070 0.102 0.000 2.428 289 H HA -0.075 4.481 4.556 -0.001 0.000 0.296 289 H C 1.803 177.185 175.328 0.090 0.000 1.062 289 H CA 1.060 57.158 56.048 0.083 0.000 1.350 289 H CB 0.037 29.665 29.762 -0.223 0.000 1.403 289 H HN 0.199 nan 8.280 nan 0.000 0.533 290 F N 0.696 120.692 119.950 0.077 0.000 2.206 290 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 290 F C 2.291 177.931 175.800 -0.267 0.000 1.090 290 F CA 1.324 59.197 58.000 -0.212 0.000 1.323 290 F CB -0.214 38.482 39.000 -0.507 0.000 1.028 290 F HN 0.126 nan 8.300 nan 0.000 0.492 291 D N -0.825 119.526 120.400 -0.081 0.000 2.123 291 D HA -0.287 4.353 4.640 -0.001 0.000 0.196 291 D C 2.061 178.455 176.300 0.157 0.000 0.992 291 D CA 1.423 55.410 54.000 -0.022 0.000 0.833 291 D CB -0.332 40.475 40.800 0.012 0.000 0.954 291 D HN 0.350 nan 8.370 nan 0.000 0.455 292 W N 0.369 121.695 121.300 0.043 0.000 2.358 292 W HA -0.142 4.518 4.660 0.000 0.000 0.303 292 W C 1.908 178.444 176.519 0.029 0.000 1.208 292 W CA 1.075 58.456 57.345 0.059 0.000 1.274 292 W CB -0.521 28.998 29.460 0.097 0.000 1.138 292 W HN 0.141 nan 8.180 nan 0.000 0.515 293 L N 0.187 121.486 121.223 0.128 0.000 2.056 293 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 293 L C 2.442 179.261 176.870 -0.085 0.000 1.078 293 L CA 2.276 57.017 54.840 -0.165 0.000 0.749 293 L CB -1.728 40.105 42.059 -0.375 0.000 0.901 293 L HN 0.275 nan 8.230 nan 0.000 0.433 294 Y N 0.721 120.979 120.300 -0.070 0.000 2.114 294 Y HA -0.296 4.254 4.550 -0.001 0.000 0.282 294 Y C 2.382 178.260 175.900 -0.037 0.000 1.165 294 Y CA 2.367 60.495 58.100 0.047 0.000 1.148 294 Y CB -0.148 38.290 38.460 -0.038 0.000 0.972 294 Y HN 0.342 nan 8.280 nan 0.000 0.504 295 E N 0.064 120.217 120.200 -0.078 0.000 2.077 295 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 295 E C 2.248 178.646 176.600 -0.337 0.000 0.989 295 E CA 0.963 57.240 56.400 -0.205 0.000 0.800 295 E CB -0.365 29.265 29.700 -0.117 0.000 0.746 295 E HN 0.413 nan 8.360 nan 0.000 0.452 296 R N 0.737 120.942 120.500 -0.492 0.000 2.091 296 R HA -0.050 4.290 4.340 -0.001 0.000 0.238 296 R C 2.572 178.680 176.300 -0.319 0.000 1.136 296 R CA 0.735 56.524 56.100 -0.518 0.000 0.959 296 R CB -0.920 28.895 30.300 -0.808 0.000 0.856 296 R HN 0.267 nan 8.270 nan 0.000 0.437 297 L N 0.121 121.207 121.223 -0.229 0.000 2.056 297 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 297 L C 2.545 179.332 176.870 -0.138 0.000 1.078 297 L CA 0.861 55.655 54.840 -0.076 0.000 0.749 297 L CB -0.455 41.588 42.059 -0.027 0.000 0.901 297 L HN 0.137 nan 8.230 nan 0.000 0.433 298 L N -0.681 120.371 121.223 -0.285 0.000 1.989 298 L HA -0.248 4.091 4.340 -0.001 0.000 0.211 298 L C 2.589 179.332 176.870 -0.212 0.000 1.071 298 L CA 1.296 55.971 54.840 -0.274 0.000 0.749 298 L CB -0.406 41.436 42.059 -0.362 0.000 0.890 298 L HN 0.054 nan 8.230 nan 0.000 0.431 299 V N 0.006 119.782 119.914 -0.229 0.000 2.252 299 V HA -0.378 3.742 4.120 -0.001 0.000 0.249 299 V C 2.515 178.448 176.094 -0.268 0.000 1.056 299 V CA 2.288 64.458 62.300 -0.216 0.000 1.022 299 V CB -0.549 31.143 31.823 -0.217 0.000 0.641 299 V HN 0.452 nan 8.190 nan 0.000 0.445 300 K N -1.108 119.077 120.400 -0.359 0.000 2.031 300 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 300 K C 1.737 177.923 176.600 -0.690 0.000 1.049 300 K CA 1.756 57.687 56.287 -0.593 0.000 0.939 300 K CB -0.056 31.944 32.500 -0.833 0.000 0.717 300 K HN 0.437 nan 8.250 nan 0.000 0.438 301 F N -0.925 118.870 119.950 -0.258 0.000 2.706 301 F HA 0.285 4.812 4.527 -0.001 0.000 0.308 301 F C 1.820 177.468 175.800 -0.254 0.000 1.095 301 F CA 0.034 57.862 58.000 -0.287 0.000 1.244 301 F CB 0.335 39.136 39.000 -0.332 0.000 1.063 301 F HN 0.083 nan 8.300 nan 0.000 0.582 302 G N -0.440 108.309 108.800 -0.084 0.000 2.479 302 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 302 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 302 G C 1.695 176.562 174.900 -0.055 0.000 1.115 302 G CA 1.253 46.299 45.100 -0.090 0.000 0.757 302 G HN 0.311 nan 8.290 nan 0.000 0.560 303 S N -0.045 115.626 115.700 -0.049 0.000 2.481 303 S HA 0.285 4.754 4.470 -0.001 0.000 0.231 303 S C 2.188 176.919 174.600 0.218 0.000 0.996 303 S CA 0.898 59.141 58.200 0.073 0.000 0.942 303 S CB 0.151 63.392 63.200 0.069 0.000 0.768 303 S HN 0.620 nan 8.310 nan 0.000 0.520 304 A N -0.008 122.867 122.820 0.091 0.000 2.048 304 A HA 0.518 4.837 4.320 -0.001 0.000 0.197 304 A C 0.430 178.075 177.584 0.102 0.000 1.486 304 A CA -0.049 52.124 52.037 0.227 0.000 1.029 304 A CB 0.530 19.637 19.000 0.179 0.000 1.101 304 A HN 0.351 nan 8.150 nan 0.000 0.470 305 I N 1.369 121.923 120.570 -0.026 0.000 2.466 305 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 305 I C -2.845 173.157 176.117 -0.191 0.000 1.026 305 I CA -2.437 58.792 61.300 -0.118 0.000 1.078 305 I CB 2.410 40.228 38.000 -0.304 0.000 1.249 305 I HN -0.048 nan 8.210 nan 0.000 0.429 306 P HA 0.123 nan 4.420 nan 0.000 0.267 306 P C -0.881 176.375 177.300 -0.074 0.000 1.205 306 P CA -0.001 63.014 63.100 -0.142 0.000 0.765 306 P CB 0.287 31.949 31.700 -0.063 0.000 0.828 307 I N 5.534 126.103 120.570 -0.001 0.000 2.321 307 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 307 I C -2.083 174.237 176.117 0.337 0.000 0.998 307 I CA -3.373 57.958 61.300 0.052 0.000 1.227 307 I CB 0.690 38.640 38.000 -0.083 0.000 1.368 307 I HN 0.127 nan 8.210 nan 0.000 0.466 308 P HA 0.086 nan 4.420 nan 0.000 0.266 308 P C -0.193 177.518 177.300 0.684 0.000 1.195 308 P CA 0.014 63.408 63.100 0.491 0.000 0.768 308 P CB 0.369 32.257 31.700 0.313 0.000 0.838 309 S N 1.788 117.734 115.700 0.410 0.000 2.576 309 S HA 0.181 4.650 4.470 -0.001 0.000 0.276 309 S C 0.641 175.316 174.600 0.125 0.000 1.339 309 S CA -0.542 57.796 58.200 0.231 0.000 1.039 309 S CB -0.005 63.249 63.200 0.089 0.000 0.902 309 S HN 0.266 nan 8.310 nan 0.000 0.516 310 L N 2.442 123.499 121.223 -0.277 0.000 2.472 310 L HA 0.269 4.608 4.340 -0.001 0.000 0.260 310 L C -1.529 175.252 176.870 -0.148 0.000 1.209 310 L CA -1.718 52.898 54.840 -0.373 0.000 0.817 310 L CB -0.496 41.225 42.059 -0.564 0.000 1.106 310 L HN 0.456 nan 8.230 nan 0.000 0.479 324 I N 0.367 120.925 120.570 -0.019 0.000 2.439 324 I HA -0.098 4.072 4.170 -0.001 0.000 0.251 324 I C 1.199 177.471 176.117 0.258 0.000 1.139 324 I CA 0.649 61.995 61.300 0.076 0.000 1.438 324 I CB -0.495 37.492 38.000 -0.020 0.000 1.085 324 I HN 0.342 nan 8.210 nan 0.000 0.427 330 R N 0.739 121.281 120.500 0.070 0.000 2.148 330 R HA 0.052 4.392 4.340 -0.001 0.000 0.223 330 R C 2.042 178.380 176.300 0.063 0.000 1.088 330 R CA 0.737 56.883 56.100 0.076 0.000 0.985 330 R CB 0.050 30.381 30.300 0.052 0.000 0.880 330 R HN 0.004 nan 8.270 nan 0.000 0.451 331 L N 0.764 121.954 121.223 -0.055 0.000 2.179 331 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 331 L C 2.365 179.253 176.870 0.031 0.000 1.096 331 L CA 1.585 56.331 54.840 -0.156 0.000 0.779 331 L CB -0.374 41.339 42.059 -0.576 0.000 0.922 331 L HN 0.037 nan 8.230 nan 0.000 0.443 332 Q N -0.368 119.459 119.800 0.045 0.000 2.050 332 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 332 Q C 2.197 178.295 176.000 0.163 0.000 0.980 332 Q CA 2.105 57.976 55.803 0.113 0.000 0.840 332 Q CB -0.347 28.450 28.738 0.097 0.000 0.898 332 Q HN 0.458 nan 8.270 nan 0.000 0.424 333 A N -0.368 122.551 122.820 0.166 0.000 1.883 333 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 333 A C 1.074 178.792 177.584 0.223 0.000 1.186 333 A CA 0.956 53.099 52.037 0.177 0.000 0.624 333 A CB -1.159 17.941 19.000 0.167 0.000 0.822 333 A HN 0.628 nan 8.150 nan 0.000 0.444 340 R N 0.818 121.364 120.500 0.077 0.000 2.307 340 R HA 0.038 4.378 4.340 -0.001 0.000 0.199 340 R C 0.609 176.954 176.300 0.075 0.000 1.000 340 R CA 0.385 56.550 56.100 0.108 0.000 1.023 340 R CB -0.153 30.211 30.300 0.107 0.000 0.908 340 R HN 0.560 nan 8.270 nan 0.000 0.473 341 H N 2.315 121.289 119.070 -0.161 0.000 2.742 341 H HA 0.087 4.642 4.556 -0.001 0.000 0.302 341 H C -1.665 173.356 175.328 -0.512 0.000 1.069 341 H CA -2.155 53.649 56.048 -0.406 0.000 1.446 341 H CB 1.643 31.069 29.762 -0.559 0.000 1.462 341 H HN -0.077 nan 8.280 nan 0.000 0.499 342 P HA -0.105 nan 4.420 nan 0.000 0.226 342 P C 1.127 178.079 177.300 -0.580 0.000 1.153 342 P CA 0.496 63.219 63.100 -0.630 0.000 0.777 342 P CB 0.819 31.941 31.700 -0.964 0.000 0.794 343 V N -0.032 119.519 119.914 -0.604 0.000 2.521 343 V HA -0.068 4.051 4.120 -0.001 0.000 0.239 343 V C 2.599 178.265 176.094 -0.714 0.000 1.053 343 V CA 0.780 62.654 62.300 -0.711 0.000 1.073 343 V CB -0.743 30.430 31.823 -1.084 0.000 0.746 343 V HN -0.096 nan 8.190 nan 0.000 0.476 344 I N 1.896 121.962 120.570 -0.839 0.000 2.163 344 I HA -0.224 3.945 4.170 -0.001 0.000 0.243 344 I C 2.753 178.459 176.117 -0.684 0.000 1.085 344 I CA 2.383 63.118 61.300 -0.941 0.000 1.347 344 I CB -1.588 35.813 38.000 -0.998 0.000 1.044 344 I HN 0.533 nan 8.210 nan 0.000 0.408 345 S N 0.200 115.547 115.700 -0.589 0.000 2.442 345 S HA -0.120 4.350 4.470 -0.001 0.000 0.236 345 S C 1.510 176.012 174.600 -0.164 0.000 1.007 345 S CA 0.886 58.858 58.200 -0.380 0.000 0.965 345 S CB -0.291 62.817 63.200 -0.154 0.000 0.773 345 S HN 0.481 nan 8.310 nan 0.000 0.504 346 E N 1.800 121.869 120.200 -0.219 0.000 2.474 346 E HA 0.130 4.480 4.350 -0.001 0.000 0.195 346 E C 0.509 177.077 176.600 -0.052 0.000 1.039 346 E CA 0.212 56.525 56.400 -0.144 0.000 0.881 346 E CB 0.564 30.158 29.700 -0.177 0.000 0.970 346 E HN 0.736 nan 8.360 nan 0.000 0.486 347 S N 0.599 116.286 115.700 -0.022 0.000 2.564 347 S HA 0.054 4.524 4.470 -0.001 0.000 0.278 347 S C 1.163 175.857 174.600 0.156 0.000 1.333 347 S CA -0.397 57.866 58.200 0.106 0.000 1.048 347 S CB 2.157 65.497 63.200 0.234 0.000 0.900 347 S HN 0.179 nan 8.310 nan 0.000 0.505 348 E N 1.718 121.994 120.200 0.127 0.000 2.086 348 E HA -0.203 4.147 4.350 -0.001 0.000 0.200 348 E C 1.704 178.416 176.600 0.187 0.000 1.012 348 E CA 1.726 58.201 56.400 0.126 0.000 0.812 348 E CB -0.251 29.497 29.700 0.079 0.000 0.743 348 E HN 0.605 nan 8.360 nan 0.000 0.453 349 V N -0.040 119.992 119.914 0.197 0.000 2.407 349 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 349 V C 1.954 178.263 176.094 0.358 0.000 1.055 349 V CA 2.034 64.482 62.300 0.247 0.000 1.049 349 V CB -0.536 31.375 31.823 0.146 0.000 0.662 349 V HN 0.459 nan 8.190 nan 0.000 0.455 350 F N 0.789 120.847 119.950 0.180 0.000 2.113 350 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 350 F C 2.463 178.451 175.800 0.315 0.000 1.103 350 F CA 2.245 60.367 58.000 0.204 0.000 1.248 350 F CB -0.284 38.776 39.000 0.100 0.000 0.999 350 F HN 0.204 nan 8.300 nan 0.000 0.475 351 Q N -0.321 119.685 119.800 0.342 0.000 2.084 351 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 351 Q C 2.198 178.346 176.000 0.247 0.000 0.978 351 Q CA 1.910 57.856 55.803 0.238 0.000 0.844 351 Q CB -0.315 28.523 28.738 0.167 0.000 0.898 351 Q HN 0.565 nan 8.270 nan 0.000 0.426 352 Q N -0.426 119.547 119.800 0.288 0.000 2.167 352 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 352 Q C 1.751 178.049 176.000 0.495 0.000 0.970 352 Q CA 0.881 56.882 55.803 0.329 0.000 0.855 352 Q CB -0.115 28.787 28.738 0.274 0.000 0.911 352 Q HN 0.328 nan 8.270 nan 0.000 0.438 353 F N 0.630 120.792 119.950 0.352 0.000 2.269 353 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 353 F C 1.435 177.479 175.800 0.406 0.000 1.082 353 F CA 1.068 59.330 58.000 0.436 0.000 1.360 353 F CB 0.249 39.397 39.000 0.246 0.000 1.041 353 F HN -0.036 nan 8.300 nan 0.000 0.512 354 L N 0.039 121.452 121.223 0.316 0.000 2.590 354 L HA 0.078 4.418 4.340 -0.001 0.000 0.227 354 L C 0.755 177.637 176.870 0.020 0.000 1.099 354 L CA 0.464 55.383 54.840 0.132 0.000 0.872 354 L CB -0.258 41.886 42.059 0.140 0.000 1.088 354 L HN 0.232 nan 8.230 nan 0.000 0.479 355 N N -0.241 118.516 118.700 0.094 0.000 2.299 355 N HA -0.001 4.739 4.740 -0.001 0.000 0.246 355 N C -0.186 175.340 175.510 0.026 0.000 1.254 355 N CA -0.632 52.429 53.050 0.019 0.000 0.879 355 N CB -0.382 38.155 38.487 0.083 0.000 1.214 355 N HN 0.117 nan 8.380 nan 0.000 0.510 356 F N -0.088 119.886 119.950 0.041 0.000 2.412 356 F HA 0.543 5.070 4.527 -0.001 0.000 0.348 356 F C 1.229 177.036 175.800 0.011 0.000 1.102 356 F CA -1.030 57.002 58.000 0.053 0.000 1.196 356 F CB 1.075 40.146 39.000 0.119 0.000 1.144 356 F HN -0.235 nan 8.300 nan 0.000 0.541 357 R N 0.803 121.377 120.500 0.124 0.000 2.173 357 R HA 0.119 4.459 4.340 -0.001 0.000 0.208 357 R C -0.781 175.581 176.300 0.104 0.000 1.035 357 R CA 0.968 57.087 56.100 0.033 0.000 1.004 357 R CB -0.249 30.077 30.300 0.043 0.000 0.917 357 R HN 0.930 nan 8.270 nan 0.000 0.462 358 D N -2.202 118.352 120.400 0.256 0.000 2.655 358 D HA 0.016 4.656 4.640 -0.001 0.000 0.229 358 D C -0.035 176.438 176.300 0.288 0.000 1.229 358 D CA -0.808 53.329 54.000 0.229 0.000 0.807 358 D CB 0.985 41.859 40.800 0.122 0.000 1.514 358 D HN -0.188 nan 8.370 nan 0.000 0.444 359 E N 0.704 121.031 120.200 0.212 0.000 2.169 359 E HA -0.363 3.986 4.350 -0.001 0.000 0.202 359 E C 1.507 178.176 176.600 0.115 0.000 1.016 359 E CA 2.093 58.588 56.400 0.159 0.000 0.817 359 E CB 0.085 29.856 29.700 0.118 0.000 0.736 359 E HN 0.427 nan 8.360 nan 0.000 0.462 360 K N 0.591 121.041 120.400 0.084 0.000 2.009 360 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 360 K C 2.139 178.749 176.600 0.017 0.000 1.049 360 K CA 1.961 58.269 56.287 0.035 0.000 0.929 360 K CB -0.243 32.278 32.500 0.035 0.000 0.714 360 K HN 0.235 nan 8.250 nan 0.000 0.440 361 E N -0.476 119.771 120.200 0.077 0.000 2.110 361 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 361 E C 1.763 178.380 176.600 0.029 0.000 0.988 361 E CA 1.243 57.694 56.400 0.086 0.000 0.804 361 E CB -0.276 29.533 29.700 0.183 0.000 0.745 361 E HN 0.576 nan 8.360 nan 0.000 0.458 362 W N 1.669 122.809 121.300 -0.267 0.000 2.333 362 W HA -0.225 4.434 4.660 -0.001 0.000 0.316 362 W C 1.466 177.730 176.519 -0.425 0.000 1.215 362 W CA 1.062 58.031 57.345 -0.627 0.000 1.278 362 W CB -0.133 28.609 29.460 -1.198 0.000 1.154 362 W HN -0.073 nan 8.180 nan 0.000 0.486 363 K N 0.213 120.247 120.400 -0.611 0.000 2.147 363 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 363 K C 1.878 178.185 176.600 -0.488 0.000 1.049 363 K CA 1.998 57.877 56.287 -0.681 0.000 0.936 363 K CB -0.964 31.349 32.500 -0.310 0.000 0.722 363 K HN 0.212 nan 8.250 nan 0.000 0.446 364 T N 0.312 114.683 114.554 -0.304 0.000 2.812 364 T HA -0.063 4.287 4.350 -0.001 0.000 0.264 364 T C 2.013 176.595 174.700 -0.195 0.000 1.042 364 T CA 1.473 63.459 62.100 -0.191 0.000 1.140 364 T CB -0.395 68.417 68.868 -0.093 0.000 0.870 364 T HN 0.436 nan 8.240 nan 0.000 0.445 365 G N 1.362 110.034 108.800 -0.214 0.000 2.422 365 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 365 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 365 G C 1.491 176.264 174.900 -0.211 0.000 1.140 365 G CA 0.876 45.896 45.100 -0.134 0.000 0.775 365 G HN 0.459 nan 8.290 nan 0.000 0.545 366 K N 0.259 120.310 120.400 -0.581 0.000 2.026 366 K HA -0.029 4.290 4.320 -0.001 0.000 0.208 366 K C 2.650 179.144 176.600 -0.176 0.000 1.048 366 K CA 0.837 56.725 56.287 -0.664 0.000 0.929 366 K CB -0.154 31.448 32.500 -1.497 0.000 0.713 366 K HN 0.178 nan 8.250 nan 0.000 0.439 367 R N 0.436 120.802 120.500 -0.223 0.000 2.073 367 R HA -0.092 4.248 4.340 -0.001 0.000 0.229 367 R C 2.416 178.686 176.300 -0.050 0.000 1.120 367 R CA 1.394 57.431 56.100 -0.106 0.000 0.967 367 R CB -0.143 30.084 30.300 -0.122 0.000 0.862 367 R HN 0.164 nan 8.270 nan 0.000 0.436 368 K N 0.664 121.031 120.400 -0.055 0.000 2.103 368 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 368 K C 1.952 178.546 176.600 -0.010 0.000 1.048 368 K CA 1.520 57.789 56.287 -0.030 0.000 0.930 368 K CB -0.057 32.429 32.500 -0.023 0.000 0.716 368 K HN 0.150 nan 8.250 nan 0.000 0.444 369 A N 0.897 123.737 122.820 0.033 0.000 1.929 369 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 369 A C 1.733 179.301 177.584 -0.027 0.000 1.176 369 A CA 1.394 53.449 52.037 0.030 0.000 0.628 369 A CB -0.320 18.770 19.000 0.150 0.000 0.816 369 A HN 0.435 nan 8.150 nan 0.000 0.444 370 E N -0.553 119.666 120.200 0.032 0.000 2.268 370 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 370 E C 1.577 178.153 176.600 -0.041 0.000 0.995 370 E CA 0.626 57.026 56.400 -0.001 0.000 0.836 370 E CB -0.020 29.725 29.700 0.074 0.000 0.763 370 E HN 0.509 nan 8.360 nan 0.000 0.491 371 R N 0.741 121.217 120.500 -0.040 0.000 2.393 371 R HA 0.052 4.392 4.340 -0.001 0.000 0.244 371 R C -0.053 176.208 176.300 -0.064 0.000 0.920 371 R CA -0.147 55.923 56.100 -0.049 0.000 1.076 371 R CB 0.290 30.566 30.300 -0.039 0.000 1.119 371 R HN -0.020 nan 8.270 nan 0.000 0.524 372 D N 2.524 122.875 120.400 -0.083 0.000 2.346 372 D HA -0.060 4.579 4.640 -0.001 0.000 0.260 372 D C 1.078 177.306 176.300 -0.120 0.000 1.252 372 D CA 0.137 54.077 54.000 -0.101 0.000 0.895 372 D CB 0.969 41.695 40.800 -0.124 0.000 1.097 372 D HN 0.217 nan 8.370 nan 0.000 0.489 373 E N 4.262 124.402 120.200 -0.100 0.000 2.478 373 E HA -0.062 4.288 4.350 -0.001 0.000 0.194 373 E C 0.497 177.027 176.600 -0.116 0.000 1.045 373 E CA 0.023 56.365 56.400 -0.096 0.000 0.868 373 E CB -0.158 29.501 29.700 -0.069 0.000 0.885 373 E HN 0.501 nan 8.360 nan 0.000 0.505 374 L N 2.207 123.347 121.223 -0.139 0.000 2.395 374 L HA 0.381 4.721 4.340 -0.001 0.000 0.268 374 L C 0.181 176.899 176.870 -0.254 0.000 1.223 374 L CA -0.265 54.474 54.840 -0.168 0.000 1.093 374 L CB 0.025 41.990 42.059 -0.157 0.000 1.349 374 L HN 0.124 nan 8.230 nan 0.000 0.427 375 A N 1.153 123.837 122.820 -0.227 0.000 2.583 375 A HA 0.872 5.192 4.320 -0.001 0.000 0.289 375 A C 0.392 177.851 177.584 -0.210 0.000 1.151 375 A CA 0.018 51.893 52.037 -0.270 0.000 0.695 375 A CB 0.856 19.718 19.000 -0.230 0.000 1.290 375 A HN 0.632 nan 8.150 nan 0.000 0.419 376 G N -1.049 107.629 108.800 -0.203 0.000 2.627 376 G HA2 0.068 4.028 3.960 -0.001 0.000 0.312 376 G HA3 0.068 4.028 3.960 -0.001 0.000 0.312 376 G C 0.938 175.763 174.900 -0.126 0.000 1.299 376 G CA 1.616 46.637 45.100 -0.132 0.000 0.989 376 G HN 2.398 nan 8.290 nan 0.000 0.547 380 F N 1.621 121.575 119.950 0.007 0.000 2.269 380 F HA -0.089 4.438 4.527 -0.000 0.000 0.301 380 F C 2.679 178.494 175.800 0.026 0.000 1.082 380 F CA 1.489 59.511 58.000 0.036 0.000 1.360 380 F CB -0.969 38.042 39.000 0.017 0.000 1.041 380 F HN 0.245 nan 8.300 nan 0.000 0.512 381 S N -1.080 114.701 115.700 0.134 0.000 2.507 381 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 381 S C 1.069 175.698 174.600 0.050 0.000 0.988 381 S CA 0.609 58.855 58.200 0.078 0.000 0.944 381 S CB -1.388 61.835 63.200 0.038 0.000 0.762 381 S HN 0.405 nan 8.310 nan 0.000 0.526 385 P HA 0.045 nan 4.420 nan 0.000 0.271 385 P C -0.512 176.612 177.300 -0.293 0.000 1.216 385 P CA -0.043 62.836 63.100 -0.369 0.000 0.771 385 P CB 0.572 31.744 31.700 -0.882 0.000 0.864 386 E N 1.668 121.722 120.200 -0.242 0.000 2.280 386 E HA 0.512 4.862 4.350 -0.001 0.000 0.279 386 E C -0.326 176.192 176.600 -0.136 0.000 1.325 386 E CA -0.288 56.029 56.400 -0.138 0.000 1.486 386 E CB 0.071 29.729 29.700 -0.070 0.000 1.466 386 E HN 0.455 nan 8.360 nan 0.000 0.473 387 A N 1.478 124.191 122.820 -0.178 0.000 2.544 387 A HA 0.511 4.830 4.320 -0.001 0.000 0.291 387 A C -2.842 174.721 177.584 -0.035 0.000 1.055 387 A CA -1.332 50.653 52.037 -0.087 0.000 0.651 387 A CB 0.566 19.533 19.000 -0.055 0.000 1.296 387 A HN 0.098 nan 8.150 nan 0.000 0.431 388 P HA 0.379 nan 4.420 nan 0.000 0.272 388 P C -0.918 176.492 177.300 0.182 0.000 1.223 388 P CA -0.138 63.016 63.100 0.091 0.000 0.784 388 P CB 0.279 32.025 31.700 0.076 0.000 0.923 389 D N 0.743 121.222 120.400 0.132 0.000 2.478 389 D HA 0.028 4.668 4.640 -0.001 0.000 0.234 389 D C 0.275 176.648 176.300 0.122 0.000 1.154 389 D CA 0.498 54.590 54.000 0.155 0.000 0.874 389 D CB 0.231 41.079 40.800 0.079 0.000 1.198 389 D HN 0.200 nan 8.370 nan 0.000 0.455 390 L N 1.631 122.903 121.223 0.081 0.000 2.357 390 L HA 0.208 4.548 4.340 -0.001 0.000 0.273 390 L C 0.650 177.507 176.870 -0.022 0.000 1.080 390 L CA -0.944 53.879 54.840 -0.029 0.000 0.803 390 L CB 0.886 42.839 42.059 -0.176 0.000 1.174 390 L HN 0.397 nan 8.230 nan 0.000 0.443 391 D N 0.986 121.369 120.400 -0.028 0.000 2.329 391 D HA 0.115 4.755 4.640 -0.001 0.000 0.246 391 D C 0.789 177.070 176.300 -0.032 0.000 1.111 391 D CA -0.637 53.350 54.000 -0.022 0.000 0.941 391 D CB 1.089 41.880 40.800 -0.016 0.000 1.169 391 D HN 0.270 nan 8.370 nan 0.000 0.441 392 L N 2.382 123.590 121.223 -0.025 0.000 2.127 392 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 392 L C 1.850 178.705 176.870 -0.026 0.000 1.089 392 L CA 1.365 56.189 54.840 -0.026 0.000 0.757 392 L CB -0.328 41.719 42.059 -0.019 0.000 0.899 392 L HN 0.583 nan 8.230 nan 0.000 0.434 393 V N -0.405 119.495 119.914 -0.023 0.000 2.261 393 V HA -0.334 3.786 4.120 -0.001 0.000 0.246 393 V C 2.548 178.626 176.094 -0.028 0.000 1.047 393 V CA 2.113 64.400 62.300 -0.021 0.000 1.015 393 V CB -0.626 31.186 31.823 -0.018 0.000 0.642 393 V HN 0.592 nan 8.190 nan 0.000 0.446 394 E N -0.156 120.021 120.200 -0.038 0.000 2.077 394 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 394 E C 2.210 178.774 176.600 -0.061 0.000 0.989 394 E CA 1.508 57.877 56.400 -0.051 0.000 0.800 394 E CB -0.164 29.496 29.700 -0.066 0.000 0.746 394 E HN 0.608 nan 8.360 nan 0.000 0.452 395 I N 0.812 121.344 120.570 -0.063 0.000 2.208 395 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 395 I C 2.579 178.678 176.117 -0.030 0.000 1.097 395 I CA 1.435 62.699 61.300 -0.060 0.000 1.363 395 I CB -0.225 37.742 38.000 -0.054 0.000 1.051 395 I HN 0.242 nan 8.210 nan 0.000 0.413 396 E N 0.402 120.588 120.200 -0.023 0.000 2.072 396 E HA -0.240 4.110 4.350 -0.001 0.000 0.191 396 E C 2.250 178.844 176.600 -0.010 0.000 0.985 396 E CA 0.987 57.382 56.400 -0.010 0.000 0.801 396 E CB 0.086 29.781 29.700 -0.009 0.000 0.750 396 E HN 0.449 nan 8.360 nan 0.000 0.452 397 Q N -0.034 119.756 119.800 -0.018 0.000 2.084 397 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 397 Q C 2.118 178.107 176.000 -0.019 0.000 0.978 397 Q CA 1.058 56.851 55.803 -0.016 0.000 0.844 397 Q CB 0.087 28.813 28.738 -0.020 0.000 0.898 397 Q HN 0.067 nan 8.270 nan 0.000 0.426 398 K N 0.274 120.656 120.400 -0.030 0.000 2.057 398 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 398 K C 2.201 178.785 176.600 -0.027 0.000 1.050 398 K CA 0.837 57.103 56.287 -0.035 0.000 0.935 398 K CB -0.929 31.537 32.500 -0.057 0.000 0.715 398 K HN 0.277 nan 8.250 nan 0.000 0.439 399 C N 1.826 121.115 119.300 -0.018 0.000 2.432 399 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 399 C C 2.729 177.717 174.990 -0.003 0.000 1.249 399 C CA 1.374 60.385 59.018 -0.011 0.000 1.725 399 C CB -0.571 27.182 27.740 0.021 0.000 2.028 399 C HN 0.544 nan 8.230 nan 0.000 0.477 400 E N 1.078 121.279 120.200 0.003 0.000 2.077 400 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 400 E C 2.153 178.759 176.600 0.010 0.000 0.989 400 E CA 2.045 58.450 56.400 0.008 0.000 0.800 400 E CB -0.478 29.226 29.700 0.007 0.000 0.746 400 E HN 0.648 nan 8.360 nan 0.000 0.452 401 A N 0.092 122.916 122.820 0.007 0.000 1.883 401 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 401 A C 2.538 180.142 177.584 0.034 0.000 1.186 401 A CA 1.872 53.922 52.037 0.021 0.000 0.624 401 A CB -0.929 18.076 19.000 0.009 0.000 0.822 401 A HN 0.213 nan 8.150 nan 0.000 0.444 402 V N -0.140 119.772 119.914 -0.004 0.000 2.343 402 V HA -0.179 3.940 4.120 -0.001 0.000 0.247 402 V C 2.796 178.857 176.094 -0.055 0.000 1.051 402 V CA 1.952 64.223 62.300 -0.047 0.000 1.036 402 V CB -1.422 30.353 31.823 -0.080 0.000 0.654 402 V HN 0.636 nan 8.190 nan 0.000 0.451 403 G N -0.446 108.342 108.800 -0.019 0.000 2.418 403 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 403 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 403 G C 1.646 176.539 174.900 -0.010 0.000 1.158 403 G CA 1.101 46.195 45.100 -0.009 0.000 0.771 403 G HN 0.506 nan 8.290 nan 0.000 0.545 404 K N -0.588 119.821 120.400 0.015 0.000 2.025 404 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 404 K C 2.170 178.779 176.600 0.015 0.000 1.049 404 K CA 0.930 57.227 56.287 0.016 0.000 0.933 404 K CB -0.338 32.182 32.500 0.032 0.000 0.714 404 K HN 0.234 nan 8.250 nan 0.000 0.438 405 F N 2.101 122.007 119.950 -0.073 0.000 2.069 405 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 405 F C 2.417 178.146 175.800 -0.118 0.000 1.113 405 F CA 2.521 60.479 58.000 -0.069 0.000 1.214 405 F CB -0.738 38.244 39.000 -0.030 0.000 0.978 405 F HN 0.225 nan 8.300 nan 0.000 0.474 406 T N -1.869 112.629 114.554 -0.092 0.000 2.788 406 T HA -0.218 4.132 4.350 -0.001 0.000 0.268 406 T C 1.945 176.536 174.700 -0.182 0.000 1.044 406 T CA 1.510 63.449 62.100 -0.268 0.000 1.139 406 T CB -0.433 68.082 68.868 -0.589 0.000 0.867 406 T HN 0.154 nan 8.240 nan 0.000 0.454 407 K N 2.709 123.036 120.400 -0.122 0.000 2.001 407 K HA 0.302 4.621 4.320 -0.001 0.000 0.208 407 K C 1.315 177.847 176.600 -0.113 0.000 1.048 407 K CA 0.997 57.239 56.287 -0.075 0.000 0.932 407 K CB -1.137 31.340 32.500 -0.038 0.000 0.715 407 K HN 0.577 nan 8.250 nan 0.000 0.437 411 D N 0.440 120.821 120.400 -0.032 0.000 2.117 411 D HA 0.014 4.654 4.640 -0.001 0.000 0.197 411 D C 2.037 178.317 176.300 -0.032 0.000 0.987 411 D CA 1.754 55.738 54.000 -0.027 0.000 0.829 411 D CB -0.582 40.194 40.800 -0.040 0.000 0.961 411 D HN 0.397 nan 8.370 nan 0.000 0.460 412 G N 0.565 109.327 108.800 -0.063 0.000 2.402 412 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 412 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 412 G C 1.861 176.737 174.900 -0.040 0.000 1.162 412 G CA 0.592 45.651 45.100 -0.068 0.000 0.777 412 G HN 0.225 nan 8.290 nan 0.000 0.539 413 V N 0.619 120.522 119.914 -0.017 0.000 2.358 413 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 413 V C 2.763 178.874 176.094 0.029 0.000 1.047 413 V CA 2.099 64.418 62.300 0.033 0.000 1.035 413 V CB -0.366 31.520 31.823 0.104 0.000 0.658 413 V HN 0.332 nan 8.190 nan 0.000 0.452 414 K N -0.105 120.314 120.400 0.031 0.000 2.097 414 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 414 K C 2.171 178.782 176.600 0.018 0.000 1.049 414 K CA 1.653 57.959 56.287 0.032 0.000 0.933 414 K CB -0.139 32.384 32.500 0.038 0.000 0.717 414 K HN 0.415 nan 8.250 nan 0.000 0.442 415 E N 1.353 121.556 120.200 0.006 0.000 2.051 415 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 415 E C 1.804 178.405 176.600 0.001 0.000 0.991 415 E CA 0.955 57.356 56.400 0.002 0.000 0.799 415 E CB -0.252 29.442 29.700 -0.010 0.000 0.748 415 E HN 0.116 nan 8.360 nan 0.000 0.449 416 L N 0.244 121.462 121.223 -0.008 0.000 2.046 416 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 416 L C 2.203 179.064 176.870 -0.014 0.000 1.077 416 L CA 1.628 56.458 54.840 -0.017 0.000 0.747 416 L CB -0.582 41.465 42.059 -0.020 0.000 0.896 416 L HN 0.299 nan 8.230 nan 0.000 0.432 417 L N -1.352 119.859 121.223 -0.020 0.000 2.046 417 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 417 L C 2.337 179.224 176.870 0.028 0.000 1.077 417 L CA 1.780 56.600 54.840 -0.034 0.000 0.747 417 L CB -0.891 41.133 42.059 -0.057 0.000 0.896 417 L HN 0.286 nan 8.230 nan 0.000 0.432 418 T N -0.425 114.150 114.554 0.035 0.000 2.674 418 T HA -0.170 4.180 4.350 -0.001 0.000 0.265 418 T C 1.872 176.610 174.700 0.064 0.000 1.039 418 T CA 1.781 63.911 62.100 0.049 0.000 1.150 418 T CB -0.299 68.591 68.868 0.038 0.000 0.864 418 T HN 0.350 nan 8.240 nan 0.000 0.427 419 V N 0.383 120.328 119.914 0.052 0.000 2.548 419 V HA 0.157 4.277 4.120 -0.001 0.000 0.249 419 V C 2.548 178.706 176.094 0.107 0.000 1.055 419 V CA 1.733 64.071 62.300 0.064 0.000 1.065 419 V CB -1.511 30.330 31.823 0.031 0.000 0.681 419 V HN 0.440 nan 8.190 nan 0.000 0.462 420 G N -0.178 108.681 108.800 0.098 0.000 2.421 420 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.216 420 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.216 420 G C 1.545 176.612 174.900 0.279 0.000 1.171 420 G CA 1.084 46.277 45.100 0.156 0.000 0.775 420 G HN 0.568 nan 8.290 nan 0.000 0.543 421 Q N 0.623 120.560 119.800 0.229 0.000 2.124 421 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 421 Q C 2.313 178.434 176.000 0.202 0.000 0.977 421 Q CA 1.924 57.866 55.803 0.232 0.000 0.850 421 Q CB -0.352 28.457 28.738 0.119 0.000 0.901 421 Q HN 0.650 nan 8.270 nan 0.000 0.429 422 E N -1.178 119.121 120.200 0.166 0.000 2.058 422 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 422 E C 1.901 178.628 176.600 0.211 0.000 0.997 422 E CA 1.317 57.807 56.400 0.150 0.000 0.801 422 E CB -0.242 29.530 29.700 0.120 0.000 0.746 422 E HN 0.519 nan 8.360 nan 0.000 0.450 423 H N -0.374 118.783 119.070 0.145 0.000 2.353 423 H HA -0.172 4.384 4.556 -0.001 0.000 0.300 423 H C 1.671 177.125 175.328 0.210 0.000 1.090 423 H CA 1.651 57.788 56.048 0.147 0.000 1.327 423 H CB -0.220 29.615 29.762 0.121 0.000 1.383 423 H HN 0.284 nan 8.280 nan 0.000 0.508 424 W N 2.208 123.524 121.300 0.026 0.000 2.335 424 W HA -0.181 4.478 4.660 -0.001 0.000 0.311 424 W C 1.864 178.352 176.519 -0.053 0.000 1.213 424 W CA 1.862 59.186 57.345 -0.036 0.000 1.274 424 W CB -0.439 29.038 29.460 0.027 0.000 1.148 424 W HN 0.245 nan 8.180 nan 0.000 0.498 425 K N -0.241 120.306 120.400 0.244 0.000 2.032 425 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 425 K C 2.153 178.806 176.600 0.088 0.000 1.048 425 K CA 1.843 58.196 56.287 0.110 0.000 0.927 425 K CB -0.403 32.129 32.500 0.053 0.000 0.712 425 K HN -0.052 nan 8.250 nan 0.000 0.441 426 R N 0.441 120.981 120.500 0.066 0.000 2.091 426 R HA -0.109 4.231 4.340 -0.001 0.000 0.238 426 R C 2.305 178.607 176.300 0.004 0.000 1.136 426 R CA 1.590 57.709 56.100 0.031 0.000 0.959 426 R CB -0.421 29.903 30.300 0.040 0.000 0.856 426 R HN 0.257 nan 8.270 nan 0.000 0.437 427 C N -0.641 118.624 119.300 -0.059 0.000 2.456 427 C HA 0.003 4.462 4.460 -0.001 0.000 0.279 427 C C 2.118 177.127 174.990 0.032 0.000 1.427 427 C CA 1.274 60.251 59.018 -0.068 0.000 1.778 427 C CB -0.815 26.782 27.740 -0.238 0.000 1.842 427 C HN 0.658 nan 8.230 nan 0.000 0.531 428 T N -3.435 111.175 114.554 0.094 0.000 3.044 428 T HA 0.379 4.729 4.350 -0.001 0.000 0.260 428 T C 1.033 175.779 174.700 0.077 0.000 1.019 428 T CA 0.795 62.960 62.100 0.109 0.000 0.921 428 T CB 0.397 69.374 68.868 0.182 0.000 1.053 428 T HN 0.450 nan 8.240 nan 0.000 0.533 429 G N 2.127 110.964 108.800 0.063 0.000 2.667 429 G HA2 0.421 4.381 3.960 -0.001 0.000 0.209 429 G HA3 0.421 4.381 3.960 -0.001 0.000 0.209 429 G C -1.630 173.295 174.900 0.041 0.000 1.963 429 G CA -0.411 44.717 45.100 0.046 0.000 0.728 429 G HN 0.154 nan 8.290 nan 0.000 0.807 430 P HA -0.010 nan 4.420 nan 0.000 0.217 430 P C 2.045 179.350 177.300 0.009 0.000 1.150 430 P CA 0.508 63.618 63.100 0.017 0.000 0.832 430 P CB 0.079 31.787 31.700 0.013 0.000 0.787 431 L N 0.494 121.732 121.223 0.024 0.000 2.005 431 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 431 L C -0.932 175.987 176.870 0.081 0.000 1.072 431 L CA 2.553 57.403 54.840 0.016 0.000 0.744 431 L CB -2.267 39.833 42.059 0.068 0.000 0.895 431 L HN -0.003 nan 8.230 nan 0.000 0.433 432 P HA -0.149 nan 4.420 nan 0.000 0.220 432 P C 1.287 178.683 177.300 0.161 0.000 1.148 432 P CA 1.476 64.718 63.100 0.237 0.000 0.803 432 P CB -0.064 31.731 31.700 0.158 0.000 0.782 433 K N -0.039 120.410 120.400 0.081 0.000 2.097 433 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 433 K C 2.011 178.629 176.600 0.029 0.000 1.050 433 K CA 1.230 57.548 56.287 0.052 0.000 0.938 433 K CB -0.209 32.308 32.500 0.028 0.000 0.718 433 K HN 0.257 nan 8.250 nan 0.000 0.442 434 E N -0.221 119.962 120.200 -0.028 0.000 2.047 434 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 434 E C 1.857 178.408 176.600 -0.081 0.000 0.987 434 E CA 1.230 57.567 56.400 -0.105 0.000 0.799 434 E CB -0.109 29.456 29.700 -0.225 0.000 0.752 434 E HN 0.290 nan 8.360 nan 0.000 0.449 435 Y N 1.254 121.593 120.300 0.066 0.000 2.165 435 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 435 Y C 2.543 178.502 175.900 0.097 0.000 1.155 435 Y CA 1.521 59.688 58.100 0.112 0.000 1.164 435 Y CB -0.515 38.050 38.460 0.174 0.000 0.978 435 Y HN 0.103 nan 8.280 nan 0.000 0.513 436 Q N 0.540 120.478 119.800 0.231 0.000 2.084 436 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 436 Q C 2.007 178.060 176.000 0.089 0.000 0.978 436 Q CA 1.754 57.645 55.803 0.146 0.000 0.844 436 Q CB -0.054 28.748 28.738 0.107 0.000 0.898 436 Q HN 0.423 nan 8.270 nan 0.000 0.426 437 K N 0.047 120.479 120.400 0.053 0.000 2.097 437 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 437 K C 2.083 178.683 176.600 -0.001 0.000 1.050 437 K CA 1.248 57.544 56.287 0.016 0.000 0.938 437 K CB -0.056 32.441 32.500 -0.005 0.000 0.718 437 K HN 0.277 nan 8.250 nan 0.000 0.442 438 I N 0.482 121.043 120.570 -0.015 0.000 2.179 438 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 438 I C 2.481 178.572 176.117 -0.043 0.000 1.088 438 I CA 1.433 62.689 61.300 -0.074 0.000 1.357 438 I CB -0.634 37.260 38.000 -0.176 0.000 1.051 438 I HN 0.290 nan 8.210 nan 0.000 0.409 439 G N 0.770 109.601 108.800 0.051 0.000 2.421 439 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 439 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 439 G C 1.741 176.679 174.900 0.064 0.000 1.171 439 G CA 0.642 45.813 45.100 0.119 0.000 0.775 439 G HN 0.309 nan 8.290 nan 0.000 0.543 440 K N 0.474 120.901 120.400 0.044 0.000 2.148 440 K HA 0.101 4.420 4.320 -0.001 0.000 0.204 440 K C 2.902 179.499 176.600 -0.006 0.000 1.050 440 K CA 0.835 57.133 56.287 0.019 0.000 0.942 440 K CB -0.151 32.360 32.500 0.017 0.000 0.724 440 K HN 0.277 nan 8.250 nan 0.000 0.446 441 A N 1.269 124.080 122.820 -0.015 0.000 1.930 441 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 441 A C 2.062 179.615 177.584 -0.052 0.000 1.175 441 A CA 1.116 53.130 52.037 -0.037 0.000 0.627 441 A CB -0.521 18.454 19.000 -0.041 0.000 0.815 441 A HN 0.144 nan 8.150 nan 0.000 0.443 442 L N -0.953 120.252 121.223 -0.030 0.000 2.046 442 L HA -0.255 4.085 4.340 -0.001 0.000 0.208 442 L C 2.872 179.721 176.870 -0.035 0.000 1.077 442 L CA 1.613 56.443 54.840 -0.017 0.000 0.747 442 L CB -0.561 41.524 42.059 0.043 0.000 0.896 442 L HN 0.470 nan 8.230 nan 0.000 0.432 443 Q N -0.816 118.974 119.800 -0.017 0.000 2.119 443 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 443 Q C 2.456 178.415 176.000 -0.068 0.000 0.972 443 Q CA 1.575 57.361 55.803 -0.027 0.000 0.847 443 Q CB -0.035 28.700 28.738 -0.005 0.000 0.903 443 Q HN 0.388 nan 8.270 nan 0.000 0.433 444 S N 0.901 116.556 115.700 -0.074 0.000 2.356 444 S HA -0.122 4.348 4.470 -0.001 0.000 0.223 444 S C 1.886 176.379 174.600 -0.178 0.000 1.032 444 S CA 0.882 59.024 58.200 -0.095 0.000 1.005 444 S CB -0.238 62.918 63.200 -0.073 0.000 0.867 444 S HN 0.288 nan 8.310 nan 0.000 0.449 445 L N 0.958 122.029 121.223 -0.254 0.000 2.012 445 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 445 L C 2.745 179.165 176.870 -0.750 0.000 1.073 445 L CA 1.300 55.818 54.840 -0.538 0.000 0.748 445 L CB -0.655 41.075 42.059 -0.549 0.000 0.891 445 L HN 0.350 nan 8.230 nan 0.000 0.431 446 A N -0.755 121.831 122.820 -0.390 0.000 1.908 446 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 446 A C 2.290 179.810 177.584 -0.105 0.000 1.181 446 A CA 2.488 54.418 52.037 -0.179 0.000 0.627 446 A CB -0.956 18.020 19.000 -0.040 0.000 0.818 446 A HN 0.423 nan 8.150 nan 0.000 0.445 447 T N -0.446 114.041 114.554 -0.112 0.000 2.746 447 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 447 T C 1.890 176.567 174.700 -0.037 0.000 1.039 447 T CA 1.509 63.578 62.100 -0.052 0.000 1.142 447 T CB -0.416 68.424 68.868 -0.048 0.000 0.866 447 T HN 0.172 nan 8.240 nan 0.000 0.444 448 V N 1.242 121.094 119.914 -0.104 0.000 2.261 448 V HA -0.142 3.978 4.120 -0.001 0.000 0.246 448 V C 2.259 178.426 176.094 0.122 0.000 1.047 448 V CA 1.610 63.890 62.300 -0.034 0.000 1.015 448 V CB -0.817 30.949 31.823 -0.094 0.000 0.642 448 V HN 0.349 nan 8.190 nan 0.000 0.446 449 F N 0.853 120.820 119.950 0.029 0.000 2.091 449 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 449 F C 2.810 178.632 175.800 0.037 0.000 1.103 449 F CA 1.549 59.572 58.000 0.038 0.000 1.228 449 F CB -1.675 37.349 39.000 0.040 0.000 0.984 449 F HN 0.073 nan 8.300 nan 0.000 0.477 450 S N -0.173 115.649 115.700 0.204 0.000 2.387 450 S HA -0.219 4.251 4.470 -0.001 0.000 0.230 450 S C 2.223 176.879 174.600 0.095 0.000 1.035 450 S CA 1.576 59.842 58.200 0.110 0.000 1.014 450 S CB -0.637 62.596 63.200 0.056 0.000 0.836 450 S HN 0.546 nan 8.310 nan 0.000 0.466 451 S N 1.479 117.236 115.700 0.094 0.000 2.547 451 S HA -0.062 4.408 4.470 -0.001 0.000 0.235 451 S C 1.749 176.403 174.600 0.090 0.000 0.980 451 S CA 1.114 59.359 58.200 0.075 0.000 0.941 451 S CB -0.557 62.679 63.200 0.061 0.000 0.763 451 S HN 0.593 nan 8.310 nan 0.000 0.532 452 S N 0.811 116.584 115.700 0.122 0.000 2.500 452 S HA 0.162 4.632 4.470 -0.001 0.000 0.239 452 S C 1.940 176.613 174.600 0.120 0.000 0.989 452 S CA 1.068 59.340 58.200 0.120 0.000 0.951 452 S CB -1.368 61.921 63.200 0.149 0.000 0.759 452 S HN 1.533 nan 8.310 nan 0.000 0.523 453 G N 0.136 109.001 108.800 0.107 0.000 2.270 453 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.268 453 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.268 453 G C 0.005 174.986 174.900 0.135 0.000 0.982 453 G CA 0.608 45.764 45.100 0.094 0.000 0.628 453 G HN 0.830 nan 8.290 nan 0.000 0.544 454 Y N 1.878 122.188 120.300 0.017 0.000 2.650 454 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 454 Y C 1.446 177.352 175.900 0.009 0.000 1.165 454 Y CA 0.152 58.258 58.100 0.009 0.000 1.473 454 Y CB 0.857 39.319 38.460 0.004 0.000 1.224 454 Y HN 0.186 nan 8.280 nan 0.000 0.533 455 Q N 4.161 123.825 119.800 -0.226 0.000 2.297 455 Q HA 0.062 4.402 4.340 -0.001 0.000 0.204 455 Q C 2.128 177.771 176.000 -0.596 0.000 0.962 455 Q CA 1.451 57.066 55.803 -0.312 0.000 0.879 455 Q CB -0.249 28.413 28.738 -0.128 0.000 0.947 455 Q HN 1.040 nan 8.270 nan 0.000 0.462 456 G N 0.457 108.434 108.800 -1.372 0.000 2.509 456 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 456 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 456 G C 0.730 175.261 174.900 -0.616 0.000 1.124 456 G CA 0.877 45.361 45.100 -1.027 0.000 0.776 456 G HN 0.619 nan 8.290 nan 0.000 0.547 457 E N -0.196 119.642 120.200 -0.603 0.000 2.499 457 E HA 0.159 4.509 4.350 -0.001 0.000 0.199 457 E C 1.445 177.969 176.600 -0.126 0.000 1.016 457 E CA 0.101 56.382 56.400 -0.198 0.000 0.933 457 E CB -0.075 29.602 29.700 -0.037 0.000 1.050 457 E HN 0.091 nan 8.360 nan 0.000 0.462 458 T N 1.565 116.021 114.554 -0.164 0.000 2.652 458 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 458 T C 0.986 175.637 174.700 -0.081 0.000 1.039 458 T CA 1.848 63.886 62.100 -0.102 0.000 1.153 458 T CB -0.256 68.549 68.868 -0.106 0.000 0.863 458 T HN 0.217 nan 8.240 nan 0.000 0.428 459 D N 0.778 121.124 120.400 -0.089 0.000 2.178 459 D HA 0.036 4.675 4.640 -0.001 0.000 0.202 459 D C 2.078 178.310 176.300 -0.112 0.000 0.974 459 D CA 0.485 54.430 54.000 -0.091 0.000 0.841 459 D CB -0.396 40.358 40.800 -0.076 0.000 0.953 459 D HN 0.289 nan 8.370 nan 0.000 0.478 460 L N 0.587 121.764 121.223 -0.077 0.000 2.017 460 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 460 L C 2.025 178.860 176.870 -0.057 0.000 1.073 460 L CA 0.999 55.807 54.840 -0.053 0.000 0.745 460 L CB -0.371 41.693 42.059 0.009 0.000 0.894 460 L HN 0.008 nan 8.230 nan 0.000 0.432 461 N N -0.417 118.281 118.700 -0.003 0.000 2.270 461 N HA -0.152 4.587 4.740 -0.001 0.000 0.181 461 N C 1.439 176.927 175.510 -0.036 0.000 1.016 461 N CA 1.073 54.151 53.050 0.046 0.000 0.870 461 N CB -0.364 38.182 38.487 0.099 0.000 0.979 461 N HN 0.273 nan 8.380 nan 0.000 0.431 462 D N 1.102 121.454 120.400 -0.080 0.000 2.123 462 D HA -0.093 4.547 4.640 -0.001 0.000 0.196 462 D C 1.780 177.973 176.300 -0.177 0.000 0.992 462 D CA 1.150 55.088 54.000 -0.103 0.000 0.833 462 D CB -0.230 40.511 40.800 -0.099 0.000 0.954 462 D HN 0.244 nan 8.370 nan 0.000 0.455 463 A N 0.272 122.892 122.820 -0.333 0.000 1.930 463 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 463 A C 2.358 179.593 177.584 -0.582 0.000 1.175 463 A CA 0.708 52.349 52.037 -0.661 0.000 0.627 463 A CB -0.551 17.664 19.000 -1.307 0.000 0.815 463 A HN 0.202 nan 8.150 nan 0.000 0.443 464 I N -0.716 119.677 120.570 -0.296 0.000 2.252 464 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 464 I C 2.571 178.722 176.117 0.056 0.000 1.102 464 I CA 1.609 62.952 61.300 0.072 0.000 1.385 464 I CB -0.652 37.452 38.000 0.174 0.000 1.064 464 I HN 0.216 nan 8.210 nan 0.000 0.414 465 T N 0.337 114.887 114.554 -0.008 0.000 2.684 465 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 465 T C 1.820 176.528 174.700 0.012 0.000 1.036 465 T CA 1.325 63.425 62.100 -0.001 0.000 1.148 465 T CB -0.169 68.687 68.868 -0.021 0.000 0.863 465 T HN 0.298 nan 8.240 nan 0.000 0.436 466 E N 0.997 121.186 120.200 -0.019 0.000 2.150 466 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 466 E C 2.502 179.136 176.600 0.057 0.000 0.985 466 E CA 0.922 57.320 56.400 -0.002 0.000 0.814 466 E CB -0.417 29.259 29.700 -0.040 0.000 0.752 466 E HN 0.511 nan 8.360 nan 0.000 0.466 467 A N 1.147 124.041 122.820 0.123 0.000 1.933 467 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 467 A C 2.480 180.221 177.584 0.261 0.000 1.175 467 A CA 1.783 53.962 52.037 0.236 0.000 0.628 467 A CB -1.002 18.247 19.000 0.416 0.000 0.814 467 A HN 0.329 nan 8.150 nan 0.000 0.444 468 G N -0.193 108.726 108.800 0.198 0.000 2.418 468 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 468 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 468 G C 1.673 176.664 174.900 0.151 0.000 1.158 468 G CA 1.094 46.301 45.100 0.178 0.000 0.771 468 G HN 0.582 nan 8.290 nan 0.000 0.545 469 K N -0.126 120.329 120.400 0.092 0.000 2.057 469 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 469 K C 2.744 179.370 176.600 0.042 0.000 1.050 469 K CA 1.461 57.782 56.287 0.057 0.000 0.935 469 K CB -0.388 32.127 32.500 0.026 0.000 0.715 469 K HN 0.182 nan 8.250 nan 0.000 0.439 470 T N 0.638 115.208 114.554 0.026 0.000 2.699 470 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 470 T C 1.574 176.206 174.700 -0.114 0.000 1.036 470 T CA 1.435 63.496 62.100 -0.064 0.000 1.147 470 T CB -0.342 68.460 68.868 -0.110 0.000 0.862 470 T HN 0.213 nan 8.240 nan 0.000 0.446 471 Y N 1.466 121.775 120.300 0.015 0.000 2.293 471 Y HA -0.019 4.531 4.550 -0.001 0.000 0.291 471 Y C 2.508 178.426 175.900 0.031 0.000 1.137 471 Y CA 0.708 58.823 58.100 0.024 0.000 1.202 471 Y CB -0.172 38.342 38.460 0.089 0.000 0.990 471 Y HN 0.340 nan 8.280 nan 0.000 0.537 472 E N -0.005 120.287 120.200 0.154 0.000 2.072 472 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 472 E C 1.874 178.499 176.600 0.043 0.000 0.985 472 E CA 1.349 57.809 56.400 0.100 0.000 0.801 472 E CB -0.115 29.630 29.700 0.073 0.000 0.750 472 E HN 0.623 nan 8.360 nan 0.000 0.452 473 E N 0.707 120.906 120.200 -0.001 0.000 2.077 473 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 473 E C 2.179 178.735 176.600 -0.072 0.000 0.989 473 E CA 0.797 57.174 56.400 -0.037 0.000 0.800 473 E CB -0.124 29.540 29.700 -0.060 0.000 0.746 473 E HN 0.260 nan 8.360 nan 0.000 0.452 474 I N 1.352 121.839 120.570 -0.139 0.000 2.208 474 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 474 I C 2.586 178.608 176.117 -0.159 0.000 1.097 474 I CA 0.954 62.109 61.300 -0.242 0.000 1.363 474 I CB -0.363 37.363 38.000 -0.457 0.000 1.051 474 I HN 0.090 nan 8.210 nan 0.000 0.413 475 A N 0.189 122.996 122.820 -0.022 0.000 1.883 475 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 475 A C 2.492 180.121 177.584 0.076 0.000 1.186 475 A CA 2.443 54.548 52.037 0.114 0.000 0.624 475 A CB -0.828 18.282 19.000 0.183 0.000 0.822 475 A HN 0.408 nan 8.150 nan 0.000 0.444 476 S N -0.728 114.996 115.700 0.040 0.000 2.382 476 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 476 S C 1.848 176.464 174.600 0.027 0.000 1.027 476 S CA 1.352 59.570 58.200 0.030 0.000 0.991 476 S CB -0.405 62.804 63.200 0.015 0.000 0.823 476 S HN 0.477 nan 8.310 nan 0.000 0.469 477 L N 1.629 122.863 121.223 0.019 0.000 2.046 477 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 477 L C 2.181 179.132 176.870 0.136 0.000 1.077 477 L CA 1.352 56.228 54.840 0.059 0.000 0.747 477 L CB -0.465 41.606 42.059 0.019 0.000 0.896 477 L HN 0.102 nan 8.230 nan 0.000 0.432 478 V N -0.116 119.879 119.914 0.136 0.000 2.295 478 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 478 V C 2.730 178.832 176.094 0.013 0.000 1.049 478 V CA 1.714 64.097 62.300 0.139 0.000 1.024 478 V CB -1.182 30.757 31.823 0.193 0.000 0.648 478 V HN 0.598 nan 8.190 nan 0.000 0.447 479 A N -0.683 122.163 122.820 0.042 0.000 1.969 479 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 479 A C 2.073 179.655 177.584 -0.004 0.000 1.169 479 A CA 1.425 53.480 52.037 0.031 0.000 0.635 479 A CB -0.276 18.756 19.000 0.054 0.000 0.810 479 A HN 0.534 nan 8.150 nan 0.000 0.445 480 E N -0.828 119.359 120.200 -0.022 0.000 2.478 480 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 480 E C 1.870 178.401 176.600 -0.114 0.000 1.045 480 E CA 0.605 56.979 56.400 -0.043 0.000 0.868 480 E CB 0.013 29.699 29.700 -0.023 0.000 0.885 480 E HN 0.700 nan 8.360 nan 0.000 0.505 481 Q N 1.163 120.841 119.800 -0.203 0.000 2.079 481 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 481 Q C -0.955 174.819 176.000 -0.376 0.000 0.974 481 Q CA 1.567 57.151 55.803 -0.365 0.000 0.840 481 Q CB -1.024 27.220 28.738 -0.823 0.000 0.898 481 Q HN 0.134 nan 8.270 nan 0.000 0.430 482 P HA -0.170 nan 4.420 nan 0.000 0.217 482 P C 0.344 177.315 177.300 -0.548 0.000 1.148 482 P CA 1.671 64.376 63.100 -0.658 0.000 0.828 482 P CB -0.059 30.949 31.700 -1.153 0.000 0.783 483 K N -0.357 119.854 120.400 -0.315 0.000 2.280 483 K HA -0.113 4.206 4.320 -0.001 0.000 0.202 483 K C 1.726 178.238 176.600 -0.146 0.000 1.047 483 K CA 1.129 57.279 56.287 -0.229 0.000 0.942 483 K CB -0.163 32.251 32.500 -0.144 0.000 0.739 483 K HN 0.236 nan 8.250 nan 0.000 0.457 484 K N -0.046 120.315 120.400 -0.065 0.000 2.334 484 K HA -0.044 4.276 4.320 -0.001 0.000 0.195 484 K C 0.727 177.479 176.600 0.254 0.000 1.045 484 K CA 1.194 57.557 56.287 0.127 0.000 1.004 484 K CB 0.431 32.942 32.500 0.018 0.000 0.837 484 K HN 0.235 nan 8.250 nan 0.000 0.510 485 D N -0.629 119.833 120.400 0.103 0.000 3.018 485 D HA -0.094 4.546 4.640 -0.001 0.000 0.198 485 D C 1.536 178.007 176.300 0.285 0.000 1.474 485 D CA -0.372 53.753 54.000 0.209 0.000 1.429 485 D CB -0.674 40.083 40.800 -0.071 0.000 1.289 485 D HN -0.099 nan 8.370 nan 0.000 0.310 486 L N 0.824 122.102 121.223 0.091 0.000 2.127 486 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 486 L C 2.371 179.117 176.870 -0.207 0.000 1.089 486 L CA 2.101 56.920 54.840 -0.036 0.000 0.757 486 L CB -1.047 40.853 42.059 -0.265 0.000 0.899 486 L HN 0.376 nan 8.230 nan 0.000 0.434 487 H N -1.396 117.383 119.070 -0.485 0.000 2.352 487 H HA -0.214 4.342 4.556 -0.001 0.000 0.299 487 H C 1.800 177.010 175.328 -0.198 0.000 1.097 487 H CA 2.401 58.245 56.048 -0.340 0.000 1.311 487 H CB -0.376 29.122 29.762 -0.441 0.000 1.377 487 H HN 0.378 nan 8.280 nan 0.000 0.504 488 F N -0.065 119.802 119.950 -0.137 0.000 2.163 488 F HA 0.030 4.557 4.527 -0.001 0.000 0.297 488 F C 1.469 177.181 175.800 -0.146 0.000 1.094 488 F CA 0.227 58.126 58.000 -0.168 0.000 1.290 488 F CB -0.627 38.358 39.000 -0.025 0.000 1.017 488 F HN 0.173 nan 8.300 nan 0.000 0.483 492 C N 2.487 121.772 119.300 -0.025 0.000 2.432 492 C HA 0.012 4.471 4.460 -0.001 0.000 0.277 492 C C 2.257 177.273 174.990 0.044 0.000 1.249 492 C CA 1.432 60.436 59.018 -0.024 0.000 1.725 492 C CB -1.188 26.427 27.740 -0.207 0.000 2.028 492 C HN 0.355 nan 8.230 nan 0.000 0.477 493 N N -0.090 118.589 118.700 -0.034 0.000 2.166 493 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 493 N C 1.395 176.935 175.510 0.051 0.000 1.019 493 N CA 1.725 54.804 53.050 0.049 0.000 0.856 493 N CB -0.694 37.776 38.487 -0.028 0.000 0.993 493 N HN 0.740 nan 8.380 nan 0.000 0.426 494 H N 0.763 119.866 119.070 0.056 0.000 2.352 494 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 494 H C 2.109 177.412 175.328 -0.041 0.000 1.097 494 H CA 1.439 57.501 56.048 0.023 0.000 1.311 494 H CB 0.105 29.872 29.762 0.008 0.000 1.377 494 H HN 0.346 nan 8.280 nan 0.000 0.504 495 E N 0.193 120.408 120.200 0.026 0.000 2.051 495 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 495 E C 1.503 177.696 176.600 -0.679 0.000 0.991 495 E CA 1.204 57.422 56.400 -0.304 0.000 0.799 495 E CB -0.066 29.470 29.700 -0.275 0.000 0.748 495 E HN 0.534 nan 8.360 nan 0.000 0.449 496 Y N 0.738 120.895 120.300 -0.238 0.000 2.242 496 Y HA -0.152 4.397 4.550 -0.000 0.000 0.291 496 Y C 2.438 178.420 175.900 0.136 0.000 1.137 496 Y CA 1.618 59.731 58.100 0.021 0.000 1.181 496 Y CB -0.092 38.564 38.460 0.327 0.000 0.989 496 Y HN -0.003 nan 8.280 nan 0.000 0.527 497 K N 0.174 120.701 120.400 0.212 0.000 2.063 497 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 497 K C 2.342 179.036 176.600 0.157 0.000 1.048 497 K CA 1.525 57.926 56.287 0.190 0.000 0.928 497 K CB -0.643 31.954 32.500 0.162 0.000 0.713 497 K HN 0.369 nan 8.250 nan 0.000 0.442 498 G N 0.533 109.359 108.800 0.044 0.000 2.421 498 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 498 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 498 G C 1.167 176.179 174.900 0.185 0.000 1.171 498 G CA 0.755 45.888 45.100 0.056 0.000 0.775 498 G HN 0.247 nan 8.290 nan 0.000 0.543 499 F N 0.834 120.919 119.950 0.226 0.000 2.102 499 F HA 0.074 4.601 4.527 -0.001 0.000 0.298 499 F C 2.652 178.679 175.800 0.378 0.000 1.105 499 F CA 0.320 58.491 58.000 0.286 0.000 1.239 499 F CB -1.055 38.197 39.000 0.419 0.000 0.991 499 F HN 0.024 nan 8.300 nan 0.000 0.474 500 L N -0.419 121.165 121.223 0.602 0.000 2.131 500 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 500 L C 2.587 179.701 176.870 0.406 0.000 1.092 500 L CA 1.255 56.409 54.840 0.522 0.000 0.759 500 L CB -1.214 41.056 42.059 0.351 0.000 0.903 500 L HN 0.257 nan 8.230 nan 0.000 0.435 501 G N -1.565 107.411 108.800 0.294 0.000 2.625 501 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.214 501 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.214 501 G C 1.373 176.377 174.900 0.175 0.000 1.132 501 G CA 0.485 45.710 45.100 0.208 0.000 0.782 501 G HN 0.424 nan 8.290 nan 0.000 0.538 502 C N -0.386 119.011 119.300 0.163 0.000 2.514 502 C HA 0.266 4.726 4.460 -0.001 0.000 0.271 502 C C 2.199 177.143 174.990 -0.076 0.000 1.399 502 C CA -0.265 58.759 59.018 0.010 0.000 1.765 502 C CB -1.117 26.570 27.740 -0.089 0.000 1.893 502 C HN 0.445 nan 8.230 nan 0.000 0.531 503 F N 1.659 121.647 119.950 0.063 0.000 2.259 503 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 503 F C -0.151 175.669 175.800 0.033 0.000 1.088 503 F CA 1.109 59.124 58.000 0.026 0.000 1.358 503 F CB -1.851 37.142 39.000 -0.012 0.000 1.040 503 F HN 0.168 nan 8.300 nan 0.000 0.505 504 P HA -0.162 nan 4.420 nan 0.000 0.215 504 P C 1.067 178.426 177.300 0.098 0.000 1.157 504 P CA 1.760 64.936 63.100 0.127 0.000 0.874 504 P CB 0.018 31.780 31.700 0.103 0.000 0.790 505 D N -0.909 119.535 120.400 0.074 0.000 2.117 505 D HA -0.095 4.545 4.640 -0.001 0.000 0.198 505 D C 2.062 178.409 176.300 0.079 0.000 0.982 505 D CA 0.957 54.993 54.000 0.061 0.000 0.828 505 D CB -0.734 40.088 40.800 0.037 0.000 0.967 505 D HN 0.181 nan 8.370 nan 0.000 0.464 506 I N 0.907 121.506 120.570 0.049 0.000 2.127 506 I HA -0.240 3.930 4.170 -0.001 0.000 0.241 506 I C 2.237 178.457 176.117 0.172 0.000 1.075 506 I CA 0.674 62.027 61.300 0.087 0.000 1.334 506 I CB -0.136 37.805 38.000 -0.098 0.000 1.040 506 I HN -0.018 nan 8.210 nan 0.000 0.405 507 I N 0.995 121.646 120.570 0.135 0.000 2.226 507 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 507 I C 2.726 178.927 176.117 0.140 0.000 1.100 507 I CA 1.792 63.169 61.300 0.127 0.000 1.374 507 I CB -2.090 35.984 38.000 0.123 0.000 1.057 507 I HN 0.260 nan 8.210 nan 0.000 0.413 508 G N 0.451 109.322 108.800 0.117 0.000 2.446 508 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 508 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 508 G C 1.681 176.641 174.900 0.100 0.000 1.168 508 G CA 1.488 46.644 45.100 0.093 0.000 0.771 508 G HN 0.330 nan 8.290 nan 0.000 0.551 509 T N 0.194 114.824 114.554 0.127 0.000 2.746 509 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 509 T C 2.119 176.868 174.700 0.082 0.000 1.039 509 T CA 1.691 63.858 62.100 0.112 0.000 1.142 509 T CB -0.317 68.641 68.868 0.150 0.000 0.866 509 T HN 0.417 nan 8.240 nan 0.000 0.444 510 H N 0.954 120.038 119.070 0.024 0.000 2.326 510 H HA 0.106 4.662 4.556 -0.001 0.000 0.301 510 H C 2.408 177.725 175.328 -0.018 0.000 1.081 510 H CA 1.164 57.201 56.048 -0.018 0.000 1.334 510 H CB 0.009 29.769 29.762 -0.003 0.000 1.385 510 H HN 0.237 nan 8.280 nan 0.000 0.504 511 K N -0.432 120.046 120.400 0.130 0.000 2.097 511 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 511 K C 2.392 179.011 176.600 0.032 0.000 1.049 511 K CA 0.958 57.285 56.287 0.067 0.000 0.933 511 K CB -0.279 32.258 32.500 0.062 0.000 0.717 511 K HN 0.372 nan 8.250 nan 0.000 0.442 512 G N 1.315 110.133 108.800 0.030 0.000 2.440 512 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.218 512 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.218 512 G C 1.613 176.505 174.900 -0.013 0.000 1.154 512 G CA 1.098 46.205 45.100 0.011 0.000 0.767 512 G HN 0.367 nan 8.290 nan 0.000 0.552 513 A N 0.524 123.320 122.820 -0.040 0.000 1.930 513 A HA 0.117 4.437 4.320 -0.001 0.000 0.217 513 A C 2.402 179.952 177.584 -0.056 0.000 1.175 513 A CA 1.147 53.141 52.037 -0.072 0.000 0.627 513 A CB -0.308 18.600 19.000 -0.154 0.000 0.815 513 A HN 0.378 nan 8.150 nan 0.000 0.443 514 I N -0.450 120.096 120.570 -0.041 0.000 2.226 514 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 514 I C 2.556 178.663 176.117 -0.017 0.000 1.100 514 I CA 1.882 63.166 61.300 -0.027 0.000 1.374 514 I CB -0.280 37.715 38.000 -0.008 0.000 1.057 514 I HN 0.592 nan 8.210 nan 0.000 0.413 515 E N 1.193 121.387 120.200 -0.009 0.000 2.077 515 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 515 E C 2.099 178.694 176.600 -0.009 0.000 0.989 515 E CA 1.235 57.632 56.400 -0.005 0.000 0.800 515 E CB 0.155 29.856 29.700 0.001 0.000 0.746 515 E HN 0.169 nan 8.360 nan 0.000 0.452 516 K N 0.319 120.711 120.400 -0.014 0.000 2.097 516 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 516 K C 2.172 178.762 176.600 -0.016 0.000 1.050 516 K CA 0.828 57.106 56.287 -0.014 0.000 0.938 516 K CB -0.518 31.972 32.500 -0.018 0.000 0.718 516 K HN 0.131 nan 8.250 nan 0.000 0.442 517 V N 1.461 121.362 119.914 -0.022 0.000 2.343 517 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 517 V C 2.214 178.299 176.094 -0.014 0.000 1.051 517 V CA 1.612 63.900 62.300 -0.021 0.000 1.036 517 V CB -0.313 31.494 31.823 -0.027 0.000 0.654 517 V HN 0.319 nan 8.190 nan 0.000 0.451 518 K N -0.319 120.074 120.400 -0.013 0.000 2.209 518 K HA -0.177 4.143 4.320 -0.001 0.000 0.204 518 K C 1.920 178.516 176.600 -0.007 0.000 1.048 518 K CA 1.408 57.690 56.287 -0.009 0.000 0.940 518 K CB -0.086 32.410 32.500 -0.007 0.000 0.729 518 K HN 0.586 nan 8.250 nan 0.000 0.451 519 E N -0.147 120.048 120.200 -0.007 0.000 2.442 519 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 519 E C 1.788 178.384 176.600 -0.006 0.000 1.030 519 E CA 0.628 57.024 56.400 -0.006 0.000 0.869 519 E CB 0.289 29.986 29.700 -0.005 0.000 0.857 519 E HN 0.287 nan 8.360 nan 0.000 0.505 520 S N 1.300 116.996 115.700 -0.007 0.000 2.399 520 S HA -0.201 4.269 4.470 -0.001 0.000 0.231 520 S C 1.473 176.070 174.600 -0.006 0.000 1.022 520 S CA 1.182 59.378 58.200 -0.007 0.000 0.983 520 S CB -0.109 63.086 63.200 -0.009 0.000 0.803 520 S HN 0.091 nan 8.310 nan 0.000 0.480 521 D N 1.929 122.326 120.400 -0.005 0.000 2.084 521 D HA -0.035 4.605 4.640 -0.001 0.000 0.196 521 D C 1.964 178.262 176.300 -0.003 0.000 0.985 521 D CA 1.428 55.425 54.000 -0.004 0.000 0.826 521 D CB -0.426 40.372 40.800 -0.004 0.000 0.978 521 D HN 0.390 nan 8.370 nan 0.000 0.456 522 K N 0.963 121.362 120.400 -0.003 0.000 2.044 522 K HA -0.096 4.224 4.320 -0.001 0.000 0.210 522 K C 2.206 178.804 176.600 -0.003 0.000 1.049 522 K CA 0.984 57.270 56.287 -0.003 0.000 0.927 522 K CB -0.681 31.818 32.500 -0.002 0.000 0.713 522 K HN 0.120 nan 8.250 nan 0.000 0.443 523 L N -0.339 120.882 121.223 -0.003 0.000 2.042 523 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 523 L C 2.308 179.177 176.870 -0.003 0.000 1.076 523 L CA 1.108 55.946 54.840 -0.003 0.000 0.749 523 L CB -0.493 41.563 42.059 -0.004 0.000 0.893 523 L HN 0.027 nan 8.230 nan 0.000 0.432 524 V N -0.112 119.800 119.914 -0.003 0.000 2.283 524 V HA -0.230 3.890 4.120 -0.001 0.000 0.243 524 V C 2.742 178.835 176.094 -0.002 0.000 1.039 524 V CA 1.712 64.010 62.300 -0.003 0.000 1.016 524 V CB -0.771 31.050 31.823 -0.003 0.000 0.650 524 V HN 0.464 nan 8.190 nan 0.000 0.449 525 A N 0.597 123.416 122.820 -0.002 0.000 1.986 525 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 525 A C 2.150 179.733 177.584 -0.002 0.000 1.171 525 A CA 2.380 54.416 52.037 -0.002 0.000 0.640 525 A CB -0.876 18.123 19.000 -0.002 0.000 0.811 525 A HN 0.653 nan 8.150 nan 0.000 0.451 526 T N -3.781 110.772 114.554 -0.002 0.000 3.278 526 T HA 0.326 4.676 4.350 -0.001 0.000 0.251 526 T C 0.539 175.238 174.700 -0.002 0.000 1.039 526 T CA 0.627 62.726 62.100 -0.002 0.000 0.935 526 T CB -0.386 68.481 68.868 -0.001 0.000 1.034 526 T HN 0.517 nan 8.240 nan 0.000 0.575 527 S N 1.013 116.712 115.700 -0.002 0.000 3.419 527 S HA -0.206 4.263 4.470 -0.001 0.000 0.350 527 S C 1.218 175.817 174.600 -0.002 0.000 1.128 527 S CA 1.138 59.337 58.200 -0.002 0.000 0.999 527 S CB -1.338 61.861 63.200 -0.002 0.000 0.923 527 S HN 0.724 nan 8.310 nan 0.000 0.522 528 K N -0.609 119.790 120.400 -0.002 0.000 2.314 528 K HA 0.352 4.672 4.320 -0.001 0.000 0.198 528 K C 0.694 177.292 176.600 -0.003 0.000 1.045 528 K CA 0.744 57.030 56.287 -0.002 0.000 0.988 528 K CB 0.344 32.843 32.500 -0.002 0.000 0.783 528 K HN 0.576 nan 8.250 nan 0.000 0.484 529 I N -0.134 120.435 120.570 -0.003 0.000 3.006 529 I HA 0.055 4.225 4.170 -0.001 0.000 0.306 529 I C -0.305 175.811 176.117 -0.003 0.000 1.250 529 I CA -0.691 60.607 61.300 -0.003 0.000 0.996 529 I CB 2.283 40.281 38.000 -0.004 0.000 1.261 529 I HN -0.031 nan 8.210 nan 0.000 0.442 530 T N 2.580 117.132 114.554 -0.003 0.000 2.788 530 T HA 0.222 4.572 4.350 -0.001 0.000 0.280 530 T C 0.878 175.576 174.700 -0.003 0.000 0.984 530 T CA -0.232 61.867 62.100 -0.003 0.000 0.972 530 T CB 1.015 69.882 68.868 -0.002 0.000 1.039 530 T HN 0.600 nan 8.240 nan 0.000 0.530 531 L N 0.648 121.870 121.223 -0.002 0.000 2.027 531 L HA 0.053 4.393 4.340 -0.001 0.000 0.206 531 L C 2.910 179.778 176.870 -0.002 0.000 1.074 531 L CA 1.955 56.794 54.840 -0.002 0.000 0.745 531 L CB -1.091 40.967 42.059 -0.002 0.000 0.898 531 L HN 0.917 nan 8.230 nan 0.000 0.433 532 Q N -0.285 119.515 119.800 -0.002 0.000 2.084 532 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 532 Q C 1.779 177.778 176.000 -0.002 0.000 0.978 532 Q CA 2.155 57.958 55.803 -0.001 0.000 0.844 532 Q CB -0.326 28.412 28.738 -0.001 0.000 0.898 532 Q HN 0.553 nan 8.270 nan 0.000 0.426 533 D N 0.241 120.639 120.400 -0.003 0.000 2.092 533 D HA -0.215 4.424 4.640 -0.001 0.000 0.193 533 D C 1.602 177.899 176.300 -0.005 0.000 0.994 533 D CA 1.666 55.664 54.000 -0.004 0.000 0.828 533 D CB -0.353 40.444 40.800 -0.004 0.000 0.963 533 D HN 0.430 nan 8.370 nan 0.000 0.450 534 K N 0.485 120.882 120.400 -0.005 0.000 2.074 534 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 534 K C 2.108 178.704 176.600 -0.006 0.000 1.048 534 K CA 1.201 57.484 56.287 -0.007 0.000 0.926 534 K CB 0.083 32.580 32.500 -0.006 0.000 0.713 534 K HN -0.096 nan 8.250 nan 0.000 0.444 535 Q N 1.015 120.813 119.800 -0.004 0.000 2.096 535 Q HA -0.076 4.264 4.340 -0.001 0.000 0.204 535 Q C 0.400 176.399 176.000 -0.002 0.000 0.982 535 Q CA 1.183 56.985 55.803 -0.002 0.000 0.850 535 Q CB -0.343 28.395 28.738 0.000 0.000 0.901 535 Q HN 0.383 nan 8.270 nan 0.000 0.422 539 K N 1.113 121.511 120.400 -0.004 0.000 2.057 539 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 539 K C 2.007 178.608 176.600 0.001 0.000 1.049 539 K CA 2.155 58.448 56.287 0.009 0.000 0.931 539 K CB -0.262 32.245 32.500 0.013 0.000 0.714 539 K HN 0.504 nan 8.250 nan 0.000 0.440 540 R N 0.968 121.456 120.500 -0.020 0.000 2.096 540 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 540 R C 2.162 178.383 176.300 -0.131 0.000 1.127 540 R CA 1.100 57.170 56.100 -0.050 0.000 0.968 540 R CB -0.398 29.872 30.300 -0.050 0.000 0.861 540 R HN -0.006 nan 8.270 nan 0.000 0.440 541 V N 0.194 120.037 119.914 -0.119 0.000 2.548 541 V HA -0.159 3.960 4.120 -0.001 0.000 0.249 541 V C 2.118 178.144 176.094 -0.114 0.000 1.055 541 V CA 2.176 64.379 62.300 -0.162 0.000 1.065 541 V CB 0.031 31.786 31.823 -0.113 0.000 0.681 541 V HN 0.585 nan 8.190 nan 0.000 0.462 542 S N -0.845 114.832 115.700 -0.038 0.000 2.383 542 S HA 0.021 4.491 4.470 -0.001 0.000 0.227 542 S C 1.073 175.754 174.600 0.135 0.000 1.026 542 S CA 0.637 58.855 58.200 0.029 0.000 0.981 542 S CB -0.398 62.856 63.200 0.089 0.000 0.818 542 S HN 0.532 nan 8.310 nan 0.000 0.472 546 Y N 2.692 122.995 120.300 0.004 0.000 2.128 546 Y HA 0.018 4.568 4.550 -0.000 0.000 0.284 546 Y C 2.855 178.706 175.900 -0.082 0.000 1.154 546 Y CA 2.026 60.107 58.100 -0.033 0.000 1.149 546 Y CB -0.595 37.855 38.460 -0.016 0.000 0.976 546 Y HN 0.489 nan 8.280 nan 0.000 0.505 547 A N -0.621 122.314 122.820 0.192 0.000 1.933 547 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 547 A C 2.193 179.832 177.584 0.091 0.000 1.175 547 A CA 1.587 53.711 52.037 0.145 0.000 0.628 547 A CB -1.054 18.279 19.000 0.557 0.000 0.814 547 A HN 0.423 nan 8.150 nan 0.000 0.444 548 L N -0.071 121.247 121.223 0.159 0.000 2.017 548 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 548 L C 2.520 179.381 176.870 -0.014 0.000 1.073 548 L CA 2.330 57.202 54.840 0.053 0.000 0.745 548 L CB -0.681 41.322 42.059 -0.095 0.000 0.894 548 L HN 0.513 nan 8.230 nan 0.000 0.432 549 Q N -0.835 118.933 119.800 -0.053 0.000 2.079 549 Q HA -0.139 4.201 4.340 -0.001 0.000 0.200 549 Q C 2.279 178.206 176.000 -0.121 0.000 0.974 549 Q CA 1.431 57.193 55.803 -0.070 0.000 0.840 549 Q CB -0.411 28.281 28.738 -0.076 0.000 0.898 549 Q HN 0.668 nan 8.270 nan 0.000 0.430 550 A N 1.183 123.831 122.820 -0.287 0.000 1.883 550 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 550 A C 1.356 178.651 177.584 -0.481 0.000 1.186 550 A CA 1.202 52.869 52.037 -0.618 0.000 0.624 550 A CB -0.394 17.762 19.000 -1.406 0.000 0.822 550 A HN 0.320 nan 8.150 nan 0.000 0.444 554 H N 0.493 119.646 119.070 0.138 0.000 2.353 554 H HA 0.085 4.640 4.556 -0.000 0.000 0.300 554 H C 1.975 177.393 175.328 0.150 0.000 1.090 554 H CA 2.165 58.332 56.048 0.199 0.000 1.327 554 H CB -0.258 29.678 29.762 0.290 0.000 1.383 554 H HN 0.191 nan 8.280 nan 0.000 0.508 555 F N 0.178 120.160 119.950 0.055 0.000 2.102 555 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 555 F C 2.374 178.180 175.800 0.009 0.000 1.105 555 F CA 1.853 59.848 58.000 -0.008 0.000 1.239 555 F CB -0.320 38.668 39.000 -0.020 0.000 0.991 555 F HN 0.284 nan 8.300 nan 0.000 0.474 556 H N -0.177 118.990 119.070 0.162 0.000 2.357 556 H HA -0.086 4.469 4.556 -0.000 0.000 0.301 556 H C 2.635 177.899 175.328 -0.106 0.000 1.082 556 H CA 1.608 57.652 56.048 -0.007 0.000 1.342 556 H CB -0.973 28.746 29.762 -0.073 0.000 1.389 556 H HN 0.372 nan 8.280 nan 0.000 0.511 557 S N 0.897 116.590 115.700 -0.011 0.000 2.368 557 S HA -0.142 4.328 4.470 -0.001 0.000 0.225 557 S C 1.900 176.463 174.600 -0.062 0.000 1.030 557 S CA 1.163 59.307 58.200 -0.094 0.000 0.999 557 S CB -0.178 62.920 63.200 -0.170 0.000 0.844 557 S HN 0.383 nan 8.310 nan 0.000 0.459 558 N N 1.819 120.452 118.700 -0.113 0.000 2.142 558 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 558 N C 2.029 177.612 175.510 0.123 0.000 1.023 558 N CA 1.323 54.358 53.050 -0.025 0.000 0.852 558 N CB -0.422 37.988 38.487 -0.129 0.000 0.998 558 N HN 0.600 nan 8.380 nan 0.000 0.424 559 R N 1.322 121.841 120.500 0.031 0.000 2.080 559 R HA -0.086 4.253 4.340 -0.001 0.000 0.236 559 R C 2.242 178.588 176.300 0.077 0.000 1.137 559 R CA 1.266 57.357 56.100 -0.015 0.000 0.943 559 R CB -0.384 29.821 30.300 -0.159 0.000 0.846 559 R HN 0.132 nan 8.270 nan 0.000 0.431 560 I N -0.140 120.466 120.570 0.058 0.000 2.179 560 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 560 I C 2.343 178.511 176.117 0.085 0.000 1.088 560 I CA 1.518 62.850 61.300 0.054 0.000 1.357 560 I CB -0.422 37.589 38.000 0.018 0.000 1.051 560 I HN 0.283 nan 8.210 nan 0.000 0.409 561 Y N 1.728 122.027 120.300 -0.002 0.000 2.200 561 Y HA -0.281 4.269 4.550 -0.000 0.000 0.290 561 Y C 2.194 178.101 175.900 0.012 0.000 1.137 561 Y CA 1.751 59.850 58.100 -0.001 0.000 1.163 561 Y CB -0.126 38.323 38.460 -0.019 0.000 0.988 561 Y HN 0.177 nan 8.280 nan 0.000 0.518 562 D N -0.839 119.608 120.400 0.079 0.000 2.117 562 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 562 D C 1.918 178.091 176.300 -0.210 0.000 0.982 562 D CA 1.582 55.561 54.000 -0.034 0.000 0.828 562 D CB -0.631 40.247 40.800 0.129 0.000 0.967 562 D HN 0.417 nan 8.370 nan 0.000 0.464 563 Y N 1.288 121.494 120.300 -0.157 0.000 2.242 563 Y HA -0.117 4.432 4.550 -0.000 0.000 0.291 563 Y C 2.269 178.084 175.900 -0.142 0.000 1.137 563 Y CA 0.995 59.000 58.100 -0.159 0.000 1.181 563 Y CB -0.317 38.035 38.460 -0.180 0.000 0.989 563 Y HN 0.012 nan 8.280 nan 0.000 0.527 564 N N -0.083 118.594 118.700 -0.039 0.000 2.043 564 N HA -0.183 4.557 4.740 -0.001 0.000 0.193 564 N C 1.777 177.183 175.510 -0.172 0.000 1.037 564 N CA 1.868 54.859 53.050 -0.099 0.000 0.851 564 N CB -0.129 38.283 38.487 -0.124 0.000 1.027 564 N HN 0.263 nan 8.380 nan 0.000 0.422 565 S N 0.324 115.833 115.700 -0.319 0.000 2.356 565 S HA -0.087 4.383 4.470 -0.001 0.000 0.223 565 S C 2.029 176.525 174.600 -0.175 0.000 1.032 565 S CA 0.948 58.961 58.200 -0.311 0.000 1.005 565 S CB -0.478 62.448 63.200 -0.457 0.000 0.867 565 S HN 0.269 nan 8.310 nan 0.000 0.449 566 V N 1.768 121.584 119.914 -0.164 0.000 2.548 566 V HA -0.011 4.109 4.120 -0.001 0.000 0.249 566 V C 1.768 177.847 176.094 -0.024 0.000 1.055 566 V CA 1.226 63.465 62.300 -0.102 0.000 1.065 566 V CB -0.373 31.362 31.823 -0.146 0.000 0.681 566 V HN 0.459 nan 8.190 nan 0.000 0.462 567 I N -0.571 119.984 120.570 -0.025 0.000 2.353 567 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 567 I C 2.675 178.843 176.117 0.084 0.000 1.119 567 I CA 1.187 62.517 61.300 0.050 0.000 1.417 567 I CB -0.413 37.610 38.000 0.039 0.000 1.078 567 I HN 0.215 nan 8.210 nan 0.000 0.421 568 R N 0.417 120.926 120.500 0.015 0.000 2.091 568 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 568 R C 2.315 178.620 176.300 0.008 0.000 1.136 568 R CA 1.447 57.549 56.100 0.004 0.000 0.959 568 R CB -0.582 29.696 30.300 -0.037 0.000 0.856 568 R HN 0.239 nan 8.270 nan 0.000 0.437 569 L N 0.036 121.254 121.223 -0.008 0.000 2.046 569 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 569 L C 2.151 179.040 176.870 0.032 0.000 1.077 569 L CA 1.671 56.495 54.840 -0.027 0.000 0.747 569 L CB -0.767 41.236 42.059 -0.095 0.000 0.896 569 L HN 0.110 nan 8.230 nan 0.000 0.432 570 Y N -0.048 120.237 120.300 -0.025 0.000 2.081 570 Y HA -0.291 4.258 4.550 -0.001 0.000 0.280 570 Y C 2.233 178.143 175.900 0.017 0.000 1.163 570 Y CA 2.354 60.458 58.100 0.006 0.000 1.135 570 Y CB -0.456 38.007 38.460 0.006 0.000 0.970 570 Y HN 0.215 nan 8.280 nan 0.000 0.498 571 L N -0.090 121.149 121.223 0.026 0.000 2.046 571 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 571 L C 2.394 179.228 176.870 -0.059 0.000 1.077 571 L CA 1.809 56.624 54.840 -0.042 0.000 0.747 571 L CB -0.641 41.451 42.059 0.055 0.000 0.896 571 L HN 0.273 nan 8.230 nan 0.000 0.432 572 E N -0.415 119.764 120.200 -0.035 0.000 2.058 572 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 572 E C 2.321 178.898 176.600 -0.040 0.000 0.997 572 E CA 1.166 57.548 56.400 -0.030 0.000 0.801 572 E CB -0.068 29.614 29.700 -0.031 0.000 0.746 572 E HN 0.425 nan 8.360 nan 0.000 0.450 573 Q N 0.342 120.099 119.800 -0.073 0.000 2.119 573 Q HA -0.132 4.207 4.340 -0.001 0.000 0.201 573 Q C 2.166 178.125 176.000 -0.069 0.000 0.972 573 Q CA 1.095 56.856 55.803 -0.070 0.000 0.847 573 Q CB -0.124 28.567 28.738 -0.078 0.000 0.903 573 Q HN 0.381 nan 8.270 nan 0.000 0.433 574 Q N -0.087 119.624 119.800 -0.148 0.000 2.084 574 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 574 Q C 2.294 178.412 176.000 0.198 0.000 0.978 574 Q CA 0.985 56.767 55.803 -0.035 0.000 0.844 574 Q CB -0.177 28.469 28.738 -0.154 0.000 0.898 574 Q HN 0.211 nan 8.270 nan 0.000 0.426 575 V N 1.374 121.353 119.914 0.107 0.000 2.252 575 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 575 V C 2.512 178.669 176.094 0.106 0.000 1.056 575 V CA 2.321 64.692 62.300 0.119 0.000 1.022 575 V CB -0.671 31.179 31.823 0.046 0.000 0.641 575 V HN 0.456 nan 8.190 nan 0.000 0.445 576 Q N -0.987 118.849 119.800 0.061 0.000 2.135 576 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 576 Q C 2.152 178.175 176.000 0.037 0.000 0.981 576 Q CA 2.265 58.090 55.803 0.036 0.000 0.856 576 Q CB -0.253 28.496 28.738 0.018 0.000 0.902 576 Q HN 0.647 nan 8.270 nan 0.000 0.425 577 F N 0.155 120.032 119.950 -0.122 0.000 2.075 577 F HA -0.236 4.290 4.527 -0.000 0.000 0.297 577 F C 1.444 177.086 175.800 -0.264 0.000 1.113 577 F CA 1.588 59.447 58.000 -0.234 0.000 1.218 577 F CB -0.559 38.226 39.000 -0.358 0.000 0.984 577 F HN 0.104 nan 8.300 nan 0.000 0.472 578 Y N 0.893 121.091 120.300 -0.171 0.000 2.293 578 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 578 Y C 2.460 178.230 175.900 -0.217 0.000 1.137 578 Y CA 1.731 59.670 58.100 -0.268 0.000 1.202 578 Y CB -0.846 37.566 38.460 -0.080 0.000 0.990 578 Y HN 0.203 nan 8.280 nan 0.000 0.537 579 E N -0.681 119.514 120.200 -0.009 0.000 2.077 579 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 579 E C 2.067 178.607 176.600 -0.099 0.000 0.989 579 E CA 1.783 58.160 56.400 -0.038 0.000 0.800 579 E CB -0.231 29.459 29.700 -0.017 0.000 0.746 579 E HN 0.390 nan 8.360 nan 0.000 0.452 580 T N 1.373 115.838 114.554 -0.147 0.000 2.708 580 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 580 T C 1.982 176.543 174.700 -0.231 0.000 1.037 580 T CA 0.964 62.964 62.100 -0.168 0.000 1.146 580 T CB -0.193 68.580 68.868 -0.158 0.000 0.865 580 T HN 0.111 nan 8.240 nan 0.000 0.435 581 I N 1.355 121.708 120.570 -0.363 0.000 2.179 581 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 581 I C 2.951 178.929 176.117 -0.233 0.000 1.088 581 I CA 1.142 62.220 61.300 -0.370 0.000 1.357 581 I CB -0.539 37.150 38.000 -0.519 0.000 1.051 581 I HN 0.194 nan 8.210 nan 0.000 0.409 582 A N 0.585 123.308 122.820 -0.162 0.000 1.908 582 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 582 A C 2.221 179.749 177.584 -0.094 0.000 1.181 582 A CA 2.199 54.177 52.037 -0.099 0.000 0.627 582 A CB -0.601 18.366 19.000 -0.056 0.000 0.818 582 A HN 0.443 nan 8.150 nan 0.000 0.445 583 E N 0.333 120.476 120.200 -0.095 0.000 2.077 583 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 583 E C 1.918 178.466 176.600 -0.086 0.000 0.989 583 E CA 1.859 58.213 56.400 -0.077 0.000 0.800 583 E CB -0.248 29.411 29.700 -0.069 0.000 0.746 583 E HN 0.610 nan 8.360 nan 0.000 0.452 584 K N -0.208 120.119 120.400 -0.122 0.000 2.097 584 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 584 K C 2.215 178.738 176.600 -0.128 0.000 1.049 584 K CA 1.393 57.602 56.287 -0.131 0.000 0.933 584 K CB -0.175 32.218 32.500 -0.179 0.000 0.717 584 K HN 0.225 nan 8.250 nan 0.000 0.442 585 L N 0.161 121.295 121.223 -0.148 0.000 2.109 585 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 585 L C 2.633 179.473 176.870 -0.050 0.000 1.086 585 L CA 0.759 55.524 54.840 -0.125 0.000 0.760 585 L CB -0.291 41.687 42.059 -0.135 0.000 0.910 585 L HN 0.143 nan 8.230 nan 0.000 0.437 586 R N 0.088 120.559 120.500 -0.047 0.000 2.091 586 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 586 R C 2.314 178.613 176.300 -0.000 0.000 1.136 586 R CA 1.688 57.776 56.100 -0.021 0.000 0.959 586 R CB -0.061 30.223 30.300 -0.027 0.000 0.856 586 R HN 0.435 nan 8.270 nan 0.000 0.437 587 Q N -0.823 118.969 119.800 -0.012 0.000 2.119 587 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 587 Q C 2.105 178.127 176.000 0.036 0.000 0.972 587 Q CA 1.313 57.117 55.803 0.003 0.000 0.847 587 Q CB -0.007 28.720 28.738 -0.018 0.000 0.903 587 Q HN 0.408 nan 8.270 nan 0.000 0.433 588 A N 0.998 123.844 122.820 0.043 0.000 1.877 588 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 588 A C 2.043 179.782 177.584 0.259 0.000 1.186 588 A CA 1.214 53.325 52.037 0.124 0.000 0.620 588 A CB -0.691 18.376 19.000 0.112 0.000 0.822 588 A HN 0.355 nan 8.150 nan 0.000 0.443 589 L N 0.993 122.321 121.223 0.174 0.000 2.042 589 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 589 L C 2.701 179.704 176.870 0.222 0.000 1.076 589 L CA 2.842 57.782 54.840 0.167 0.000 0.749 589 L CB -0.734 41.343 42.059 0.030 0.000 0.893 589 L HN 0.521 nan 8.230 nan 0.000 0.432 590 S N -0.874 114.906 115.700 0.133 0.000 2.469 590 S HA -0.192 4.278 4.470 -0.001 0.000 0.238 590 S C 1.981 176.645 174.600 0.107 0.000 0.998 590 S CA 0.968 59.226 58.200 0.098 0.000 0.957 590 S CB -0.591 62.638 63.200 0.049 0.000 0.764 590 S HN 0.612 nan 8.310 nan 0.000 0.514 591 R N -0.590 119.987 120.500 0.128 0.000 2.240 591 R HA 0.276 4.615 4.340 -0.001 0.000 0.203 591 R C -0.314 175.977 176.300 -0.014 0.000 1.011 591 R CA 0.107 56.220 56.100 0.023 0.000 1.007 591 R CB -0.188 30.076 30.300 -0.059 0.000 0.911 591 R HN 0.398 nan 8.270 nan 0.000 0.468 592 F N 2.393 122.352 119.950 0.014 0.000 2.495 592 F HA 0.156 4.682 4.527 -0.001 0.000 0.365 592 F C -1.497 174.311 175.800 0.013 0.000 1.090 592 F CA -2.286 55.725 58.000 0.019 0.000 1.235 592 F CB 0.204 39.220 39.000 0.026 0.000 1.119 592 F HN -0.195 nan 8.300 nan 0.000 0.562 593 P HA 0.088 nan 4.420 nan 0.000 0.267 593 P C -0.556 176.821 177.300 0.129 0.000 1.200 593 P CA -0.101 63.056 63.100 0.095 0.000 0.772 593 P CB 0.622 32.353 31.700 0.053 0.000 0.855 594 V N 0.000 119.964 119.914 0.083 0.000 2.409 594 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 594 V CA 0.000 62.340 62.300 0.066 0.000 1.235 594 V CB 0.000 31.852 31.823 0.048 0.000 1.184 594 V HN 0.000 nan 8.190 nan 0.000 0.556