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 3l0j_1_A DATA FIRST_RESID 265 DATA SEQUENCE ASLTEIEHLV QSVCKSYRET CQLRLEDLLR QRSNIFSREE VTGYQRKSMW DATA SEQUENCE EMWERCAHHL TEAIQYVVEF AKRLSGFMEL CQNDQIVLLK AGAMEVVLVR DATA SEQUENCE MCRAYNADNR TVFFEGKYGG MELFRALGCS ELISSIFDFS HSLSALHFSE DATA SEQUENCE DEIALYTALV LINAHRPGLQ EKRKVEQLQY NLELAFHHHL CKTHRQSILA DATA SEQUENCE KLPPKGKLRS LCSQHVERLQ IFQHLHPIVV QAAFPPLYKE LFS 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 265 A HA 0.000 nan 4.320 nan 0.000 0.244 265 A C 0.000 177.614 177.584 0.051 0.000 1.274 265 A CA 0.000 52.075 52.037 0.063 0.000 0.836 265 A CB 0.000 19.049 19.000 0.082 0.000 0.831 266 S N 1.360 117.080 115.700 0.033 0.000 2.686 266 S HA 0.535 5.004 4.470 -0.002 0.000 0.270 266 S C 1.149 175.747 174.600 -0.004 0.000 1.194 266 S CA 0.141 58.353 58.200 0.019 0.000 0.990 266 S CB 0.627 63.839 63.200 0.020 0.000 1.029 266 S HN 1.851 nan 8.310 nan 0.000 0.560 267 L N 0.627 121.835 121.223 -0.025 0.000 2.056 267 L HA 0.041 4.380 4.340 -0.002 0.000 0.207 267 L C 2.501 179.322 176.870 -0.083 0.000 1.078 267 L CA 2.223 57.013 54.840 -0.083 0.000 0.749 267 L CB -1.617 40.393 42.059 -0.083 0.000 0.901 267 L HN 0.926 nan 8.230 nan 0.000 0.433 268 T N -0.403 114.148 114.554 -0.005 0.000 2.665 268 T HA -0.283 4.066 4.350 -0.002 0.000 0.268 268 T C 1.732 176.518 174.700 0.143 0.000 1.035 268 T CA 1.815 63.966 62.100 0.085 0.000 1.151 268 T CB -0.191 68.747 68.868 0.116 0.000 0.862 268 T HN 0.601 nan 8.240 nan 0.000 0.438 269 E N 0.509 120.758 120.200 0.082 0.000 2.070 269 E HA -0.202 4.147 4.350 -0.002 0.000 0.197 269 E C 2.170 178.796 176.600 0.043 0.000 1.004 269 E CA 1.809 58.255 56.400 0.076 0.000 0.805 269 E CB -0.287 29.442 29.700 0.050 0.000 0.744 269 E HN 0.676 nan 8.360 nan 0.000 0.451 270 I N -0.788 119.765 120.570 -0.027 0.000 2.617 270 I HA -0.077 4.093 4.170 -0.002 0.000 0.256 270 I C 1.826 177.880 176.117 -0.106 0.000 1.167 270 I CA 1.134 62.398 61.300 -0.060 0.000 1.469 270 I CB -0.196 37.754 38.000 -0.083 0.000 1.098 270 I HN 0.038 nan 8.210 nan 0.000 0.436 271 E N 0.554 120.621 120.200 -0.221 0.000 2.085 271 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 271 E C 1.784 178.218 176.600 -0.278 0.000 0.994 271 E CA 1.619 57.854 56.400 -0.276 0.000 0.801 271 E CB -0.368 29.084 29.700 -0.414 0.000 0.743 271 E HN 0.712 nan 8.360 nan 0.000 0.453 272 H N -0.506 118.585 119.070 0.034 0.000 2.562 272 H HA 0.016 4.571 4.556 -0.002 0.000 0.267 272 H C 2.065 177.418 175.328 0.042 0.000 0.959 272 H CA 0.239 56.312 56.048 0.042 0.000 1.204 272 H CB 0.261 30.041 29.762 0.029 0.000 1.430 272 H HN 0.098 nan 8.280 nan 0.000 0.545 273 L N 0.964 122.249 121.223 0.104 0.000 2.093 273 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 273 L C 2.177 179.089 176.870 0.070 0.000 1.085 273 L CA 1.024 55.910 54.840 0.078 0.000 0.755 273 L CB -0.756 41.338 42.059 0.059 0.000 0.904 273 L HN -0.090 nan 8.230 nan 0.000 0.435 274 V N 0.461 120.418 119.914 0.071 0.000 2.231 274 V HA -0.379 3.740 4.120 -0.002 0.000 0.248 274 V C 2.724 178.842 176.094 0.040 0.000 1.054 274 V CA 2.233 64.571 62.300 0.063 0.000 1.015 274 V CB -1.005 30.890 31.823 0.120 0.000 0.638 274 V HN 0.756 nan 8.190 nan 0.000 0.444 275 Q N 0.391 120.231 119.800 0.066 0.000 2.167 275 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 275 Q C 2.152 178.198 176.000 0.077 0.000 0.970 275 Q CA 2.465 58.312 55.803 0.074 0.000 0.855 275 Q CB -0.832 27.971 28.738 0.107 0.000 0.911 275 Q HN 0.521 nan 8.270 nan 0.000 0.438 276 S N -0.503 115.247 115.700 0.082 0.000 2.371 276 S HA -0.060 4.409 4.470 -0.002 0.000 0.224 276 S C 1.842 176.486 174.600 0.072 0.000 1.029 276 S CA 1.019 59.263 58.200 0.074 0.000 0.978 276 S CB -0.419 62.824 63.200 0.072 0.000 0.833 276 S HN 0.311 nan 8.310 nan 0.000 0.466 277 V N 1.237 121.193 119.914 0.070 0.000 2.407 277 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 277 V C 2.629 178.825 176.094 0.170 0.000 1.055 277 V CA 1.855 64.214 62.300 0.098 0.000 1.049 277 V CB -1.075 30.792 31.823 0.073 0.000 0.662 277 V HN 0.669 nan 8.190 nan 0.000 0.455 278 C N -0.632 118.730 119.300 0.103 0.000 2.457 278 C HA -0.091 4.368 4.460 -0.002 0.000 0.278 278 C C 2.748 177.833 174.990 0.160 0.000 1.309 278 C CA 0.962 60.045 59.018 0.110 0.000 1.735 278 C CB -0.788 26.965 27.740 0.021 0.000 1.992 278 C HN 0.581 nan 8.230 nan 0.000 0.493 279 K N 1.205 121.678 120.400 0.121 0.000 1.985 279 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 279 K C 2.197 178.873 176.600 0.126 0.000 1.047 279 K CA 1.747 58.096 56.287 0.103 0.000 0.932 279 K CB -0.254 32.292 32.500 0.077 0.000 0.716 279 K HN 0.336 nan 8.250 nan 0.000 0.439 280 S N 0.099 115.892 115.700 0.155 0.000 2.380 280 S HA -0.221 4.248 4.470 -0.002 0.000 0.229 280 S C 1.653 176.465 174.600 0.353 0.000 1.043 280 S CA 1.690 60.008 58.200 0.197 0.000 1.038 280 S CB -0.505 62.770 63.200 0.124 0.000 0.872 280 S HN 0.452 nan 8.310 nan 0.000 0.456 281 Y N 1.914 122.392 120.300 0.295 0.000 2.200 281 Y HA 0.004 4.553 4.550 -0.002 0.000 0.290 281 Y C 2.458 178.363 175.900 0.008 0.000 1.137 281 Y CA 1.440 59.598 58.100 0.098 0.000 1.163 281 Y CB -0.275 38.146 38.460 -0.065 0.000 0.988 281 Y HN 0.017 nan 8.280 nan 0.000 0.518 282 R N 0.346 120.817 120.500 -0.048 0.000 2.120 282 R HA -0.165 4.175 4.340 -0.002 0.000 0.234 282 R C 1.877 178.084 176.300 -0.155 0.000 1.123 282 R CA 1.873 57.897 56.100 -0.126 0.000 0.975 282 R CB -0.119 30.194 30.300 0.023 0.000 0.866 282 R HN 0.500 nan 8.270 nan 0.000 0.446 283 E N -1.346 118.813 120.200 -0.068 0.000 2.371 283 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 283 E C 0.839 177.432 176.600 -0.012 0.000 1.012 283 E CA 1.354 57.741 56.400 -0.021 0.000 0.860 283 E CB 0.529 30.245 29.700 0.027 0.000 0.811 283 E HN 0.395 nan 8.360 nan 0.000 0.502 284 T N -2.991 111.523 114.554 -0.067 0.000 3.170 284 T HA 0.054 4.403 4.350 -0.002 0.000 0.288 284 T C 1.671 176.291 174.700 -0.134 0.000 0.992 284 T CA -0.075 62.049 62.100 0.040 0.000 0.909 284 T CB -0.764 68.194 68.868 0.150 0.000 1.133 284 T HN 0.304 nan 8.240 nan 0.000 0.530 285 C N 0.363 119.398 119.300 -0.442 0.000 2.472 285 C HA 0.265 4.724 4.460 -0.002 0.000 0.278 285 C C 2.019 176.743 174.990 -0.443 0.000 1.447 285 C CA 0.537 59.157 59.018 -0.663 0.000 1.773 285 C CB -1.374 25.791 27.740 -0.957 0.000 1.793 285 C HN 0.854 nan 8.230 nan 0.000 0.544 286 Q N -1.629 117.884 119.800 -0.479 0.000 4.017 286 Q HA -0.280 4.059 4.340 -0.002 0.000 0.228 286 Q C -0.841 174.877 176.000 -0.469 0.000 2.648 286 Q CA 1.762 57.066 55.803 -0.831 0.000 0.295 286 Q CB -1.313 26.771 28.738 -1.090 0.000 0.191 286 Q HN 0.543 nan 8.270 nan 0.000 0.523 287 L N 2.705 123.728 121.223 -0.333 0.000 2.305 287 L HA 0.487 4.826 4.340 -0.002 0.000 0.284 287 L C -0.312 176.440 176.870 -0.196 0.000 1.013 287 L CA 0.123 54.821 54.840 -0.237 0.000 0.819 287 L CB 1.520 43.452 42.059 -0.212 0.000 1.227 287 L HN 0.173 nan 8.230 nan 0.000 0.417 288 R N 2.874 123.275 120.500 -0.166 0.000 2.489 288 R HA 0.058 4.397 4.340 -0.002 0.000 0.287 288 R C 1.119 177.351 176.300 -0.114 0.000 1.053 288 R CA -0.600 55.426 56.100 -0.124 0.000 1.036 288 R CB 0.589 30.831 30.300 -0.097 0.000 0.966 288 R HN 0.455 nan 8.270 nan 0.000 0.432 289 L N 3.547 124.727 121.223 -0.072 0.000 2.021 289 L HA -0.306 4.033 4.340 -0.002 0.000 0.215 289 L C 2.343 179.176 176.870 -0.062 0.000 1.074 289 L CA 2.149 56.959 54.840 -0.050 0.000 0.760 289 L CB -0.614 41.439 42.059 -0.009 0.000 0.889 289 L HN 0.795 nan 8.230 nan 0.000 0.433 290 E N -0.862 119.304 120.200 -0.056 0.000 2.086 290 E HA -0.306 4.043 4.350 -0.002 0.000 0.200 290 E C 1.714 178.270 176.600 -0.074 0.000 1.012 290 E CA 1.966 58.334 56.400 -0.055 0.000 0.812 290 E CB -0.216 29.456 29.700 -0.045 0.000 0.743 290 E HN 0.619 nan 8.360 nan 0.000 0.453 291 D N 0.674 121.012 120.400 -0.103 0.000 2.084 291 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 291 D C 2.280 178.468 176.300 -0.187 0.000 0.990 291 D CA 1.010 54.928 54.000 -0.138 0.000 0.826 291 D CB -0.463 40.237 40.800 -0.166 0.000 0.971 291 D HN 0.294 nan 8.370 nan 0.000 0.453 292 L N 0.388 121.472 121.223 -0.232 0.000 2.079 292 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 292 L C 2.604 179.451 176.870 -0.038 0.000 1.081 292 L CA 0.683 55.396 54.840 -0.211 0.000 0.752 292 L CB -0.316 41.643 42.059 -0.166 0.000 0.896 292 L HN 0.038 nan 8.230 nan 0.000 0.433 293 L N -0.991 120.196 121.223 -0.060 0.000 2.072 293 L HA -0.165 4.174 4.340 -0.002 0.000 0.205 293 L C 2.847 179.673 176.870 -0.072 0.000 1.079 293 L CA 0.972 55.775 54.840 -0.061 0.000 0.752 293 L CB -0.506 41.523 42.059 -0.050 0.000 0.906 293 L HN 0.237 nan 8.230 nan 0.000 0.436 294 R N 0.288 120.752 120.500 -0.061 0.000 2.096 294 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 294 R C 1.915 178.194 176.300 -0.035 0.000 1.127 294 R CA 1.357 57.427 56.100 -0.050 0.000 0.968 294 R CB -0.020 30.253 30.300 -0.044 0.000 0.861 294 R HN 0.478 nan 8.270 nan 0.000 0.440 295 Q N -0.474 119.324 119.800 -0.004 0.000 2.444 295 Q HA -0.003 4.337 4.340 -0.002 0.000 0.206 295 Q C 1.618 177.701 176.000 0.137 0.000 0.948 295 Q CA 0.063 55.926 55.803 0.100 0.000 0.946 295 Q CB 0.326 29.149 28.738 0.141 0.000 1.027 295 Q HN 0.238 nan 8.270 nan 0.000 0.513 296 R N 0.321 120.733 120.500 -0.146 0.000 2.105 296 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 296 R C 2.371 178.474 176.300 -0.327 0.000 1.135 296 R CA 1.839 57.592 56.100 -0.579 0.000 0.967 296 R CB -0.093 29.922 30.300 -0.475 0.000 0.861 296 R HN 0.215 nan 8.270 nan 0.000 0.442 297 S N -0.104 115.508 115.700 -0.146 0.000 2.555 297 S HA -0.051 4.418 4.470 -0.002 0.000 0.230 297 S C 0.672 175.249 174.600 -0.038 0.000 0.978 297 S CA 0.199 58.347 58.200 -0.086 0.000 0.934 297 S CB -0.105 63.059 63.200 -0.060 0.000 0.766 297 S HN 0.127 nan 8.310 nan 0.000 0.533 298 N N 1.332 120.036 118.700 0.006 0.000 2.558 298 N HA 0.452 5.191 4.740 -0.002 0.000 0.233 298 N C -1.433 174.087 175.510 0.017 0.000 1.038 298 N CA -0.439 52.624 53.050 0.022 0.000 0.934 298 N CB -0.034 38.486 38.487 0.054 0.000 1.175 298 N HN 0.326 nan 8.380 nan 0.000 0.512 299 I N 3.121 123.678 120.570 -0.021 0.000 2.465 299 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 299 I C -0.047 176.070 176.117 -0.001 0.000 1.014 299 I CA -0.926 60.381 61.300 0.011 0.000 1.093 299 I CB 1.266 39.300 38.000 0.058 0.000 1.267 299 I HN 0.249 nan 8.210 nan 0.000 0.431 300 F N 3.608 123.609 119.950 0.084 0.000 2.602 300 F HA 0.023 4.549 4.527 -0.002 0.000 0.367 300 F C 1.413 177.242 175.800 0.047 0.000 1.126 300 F CA 0.126 58.165 58.000 0.065 0.000 1.321 300 F CB 0.490 39.534 39.000 0.073 0.000 1.094 300 F HN 0.515 nan 8.300 nan 0.000 0.594 301 S N 2.744 118.585 115.700 0.236 0.000 2.593 301 S HA 0.177 4.646 4.470 -0.002 0.000 0.269 301 S C 1.217 175.886 174.600 0.115 0.000 1.334 301 S CA -0.966 57.314 58.200 0.134 0.000 1.015 301 S CB 1.270 64.525 63.200 0.091 0.000 0.912 301 S HN 0.696 nan 8.310 nan 0.000 0.541 302 R N 1.170 121.711 120.500 0.069 0.000 2.113 302 R HA -0.171 4.168 4.340 -0.002 0.000 0.244 302 R C 2.124 178.441 176.300 0.027 0.000 1.142 302 R CA 2.417 58.541 56.100 0.040 0.000 0.953 302 R CB -1.046 29.268 30.300 0.024 0.000 0.860 302 R HN 0.917 nan 8.270 nan 0.000 0.438 303 E N -0.249 119.968 120.200 0.027 0.000 2.085 303 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 303 E C 1.942 178.542 176.600 0.000 0.000 0.994 303 E CA 1.706 58.111 56.400 0.010 0.000 0.801 303 E CB -0.091 29.615 29.700 0.010 0.000 0.743 303 E HN 0.546 nan 8.360 nan 0.000 0.453 304 E N 0.180 120.404 120.200 0.041 0.000 2.072 304 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 304 E C 2.222 178.815 176.600 -0.012 0.000 0.985 304 E CA 0.964 57.379 56.400 0.024 0.000 0.801 304 E CB 0.078 29.901 29.700 0.205 0.000 0.750 304 E HN 0.051 nan 8.360 nan 0.000 0.452 305 V N 1.206 121.130 119.914 0.016 0.000 2.295 305 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 305 V C 2.300 178.376 176.094 -0.030 0.000 1.049 305 V CA 2.196 64.479 62.300 -0.027 0.000 1.024 305 V CB -0.829 30.976 31.823 -0.029 0.000 0.648 305 V HN 0.335 nan 8.190 nan 0.000 0.447 306 T N 0.459 114.995 114.554 -0.030 0.000 2.720 306 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 306 T C 1.913 176.576 174.700 -0.061 0.000 1.037 306 T CA 1.651 63.728 62.100 -0.038 0.000 1.144 306 T CB -0.709 68.142 68.868 -0.028 0.000 0.864 306 T HN 0.643 nan 8.240 nan 0.000 0.444 307 G N -0.346 108.395 108.800 -0.099 0.000 2.418 307 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 307 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 307 G C 1.256 176.019 174.900 -0.228 0.000 1.158 307 G CA 0.473 45.468 45.100 -0.175 0.000 0.771 307 G HN 0.525 nan 8.290 nan 0.000 0.545 308 Y N 0.427 120.613 120.300 -0.190 0.000 2.293 308 Y HA -0.077 4.473 4.550 -0.001 0.000 0.291 308 Y C 3.129 178.916 175.900 -0.188 0.000 1.137 308 Y CA 1.361 59.326 58.100 -0.225 0.000 1.202 308 Y CB 0.140 38.384 38.460 -0.359 0.000 0.990 308 Y HN 0.233 nan 8.280 nan 0.000 0.537 309 Q N -0.583 119.210 119.800 -0.010 0.000 2.432 309 Q HA -0.034 4.305 4.340 -0.002 0.000 0.205 309 Q C 1.716 177.699 176.000 -0.028 0.000 0.945 309 Q CA 0.428 56.211 55.803 -0.033 0.000 0.924 309 Q CB 0.149 28.861 28.738 -0.042 0.000 1.016 309 Q HN 0.426 nan 8.270 nan 0.000 0.503 310 R N 0.165 120.640 120.500 -0.043 0.000 2.312 310 R HA 0.113 4.452 4.340 -0.002 0.000 0.205 310 R C 0.086 176.356 176.300 -0.051 0.000 0.904 310 R CA 0.035 56.110 56.100 -0.041 0.000 1.052 310 R CB 0.453 30.722 30.300 -0.051 0.000 1.014 310 R HN 0.034 nan 8.270 nan 0.000 0.503 311 K N 1.628 121.988 120.400 -0.068 0.000 2.319 311 K HA 0.023 4.342 4.320 -0.002 0.000 0.265 311 K C 0.436 176.984 176.600 -0.088 0.000 1.000 311 K CA 0.100 56.327 56.287 -0.099 0.000 0.943 311 K CB 0.806 33.246 32.500 -0.099 0.000 0.950 311 K HN 0.034 nan 8.250 nan 0.000 0.485 312 S N 1.834 117.431 115.700 -0.172 0.000 2.579 312 S HA -0.026 4.443 4.470 -0.002 0.000 0.275 312 S C 1.312 175.859 174.600 -0.088 0.000 1.345 312 S CA -0.532 57.585 58.200 -0.137 0.000 1.031 312 S CB 0.818 63.829 63.200 -0.314 0.000 0.892 312 S HN 0.784 nan 8.310 nan 0.000 0.529 313 M N 2.143 121.811 119.600 0.115 0.000 2.088 313 M HA -0.132 4.347 4.480 -0.002 0.000 0.256 313 M C 1.903 178.406 176.300 0.337 0.000 1.071 313 M CA 2.372 57.839 55.300 0.279 0.000 1.097 313 M CB -0.359 32.501 32.600 0.434 0.000 1.315 313 M HN 0.958 nan 8.290 nan 0.000 0.406 314 W N 0.140 121.573 121.300 0.221 0.000 2.402 314 W HA -0.085 4.574 4.660 -0.002 0.000 0.286 314 W C 1.497 178.173 176.519 0.260 0.000 1.221 314 W CA 1.038 58.573 57.345 0.318 0.000 1.257 314 W CB -1.166 28.301 29.460 0.012 0.000 1.120 314 W HN 0.355 nan 8.180 nan 0.000 0.551 315 E N 0.602 120.399 120.200 -0.671 0.000 2.106 315 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 315 E C 2.105 178.614 176.600 -0.152 0.000 0.984 315 E CA 1.462 57.520 56.400 -0.569 0.000 0.806 315 E CB -0.148 29.115 29.700 -0.727 0.000 0.750 315 E HN 0.079 nan 8.360 nan 0.000 0.458 316 M N -0.726 118.824 119.600 -0.083 0.000 2.132 316 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 316 M C 1.493 177.762 176.300 -0.052 0.000 1.065 316 M CA 1.476 56.763 55.300 -0.022 0.000 1.122 316 M CB -0.724 31.858 32.600 -0.030 0.000 1.365 316 M HN 0.164 nan 8.290 nan 0.000 0.411 317 W N 0.516 121.717 121.300 -0.165 0.000 2.338 317 W HA -0.192 4.467 4.660 -0.003 0.000 0.304 317 W C 2.535 178.815 176.519 -0.398 0.000 1.212 317 W CA 2.033 59.192 57.345 -0.310 0.000 1.264 317 W CB -0.456 28.575 29.460 -0.714 0.000 1.142 317 W HN 0.345 nan 8.180 nan 0.000 0.512 318 E N 0.284 120.488 120.200 0.008 0.000 2.031 318 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 318 E C 2.213 178.704 176.600 -0.181 0.000 0.994 318 E CA 1.325 57.620 56.400 -0.175 0.000 0.800 318 E CB -0.168 29.626 29.700 0.157 0.000 0.752 318 E HN 0.158 nan 8.360 nan 0.000 0.447 319 R N -0.173 120.302 120.500 -0.042 0.000 2.094 319 R HA -0.186 4.153 4.340 -0.002 0.000 0.239 319 R C 2.604 178.974 176.300 0.116 0.000 1.137 319 R CA 2.161 58.297 56.100 0.060 0.000 0.943 319 R CB -0.544 29.879 30.300 0.204 0.000 0.850 319 R HN 0.330 nan 8.270 nan 0.000 0.433 320 C N -0.579 118.750 119.300 0.048 0.000 2.429 320 C HA -0.082 4.377 4.460 -0.002 0.000 0.277 320 C C 2.843 177.751 174.990 -0.138 0.000 1.262 320 C CA 0.700 59.719 59.018 0.003 0.000 1.733 320 C CB -1.060 26.534 27.740 -0.243 0.000 2.010 320 C HN 0.665 nan 8.230 nan 0.000 0.483 321 A N 0.162 122.742 122.820 -0.399 0.000 1.902 321 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 321 A C 1.871 179.237 177.584 -0.364 0.000 1.181 321 A CA 2.350 53.957 52.037 -0.717 0.000 0.623 321 A CB -1.056 16.977 19.000 -1.612 0.000 0.818 321 A HN 0.804 nan 8.150 nan 0.000 0.443 322 H N -0.780 118.076 119.070 -0.358 0.000 2.319 322 H HA -0.185 4.370 4.556 -0.001 0.000 0.299 322 H C 1.988 177.216 175.328 -0.166 0.000 1.092 322 H CA 2.298 58.195 56.048 -0.252 0.000 1.302 322 H CB -0.362 29.205 29.762 -0.325 0.000 1.373 322 H HN 0.586 nan 8.280 nan 0.000 0.497 323 H N -0.111 118.819 119.070 -0.234 0.000 2.389 323 H HA -0.064 4.490 4.556 -0.002 0.000 0.299 323 H C 2.588 177.854 175.328 -0.102 0.000 1.081 323 H CA 1.415 57.328 56.048 -0.224 0.000 1.345 323 H CB -0.133 29.624 29.762 -0.007 0.000 1.393 323 H HN 0.373 nan 8.280 nan 0.000 0.520 324 L N 0.079 121.343 121.223 0.067 0.000 2.056 324 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 324 L C 2.583 179.552 176.870 0.165 0.000 1.078 324 L CA 1.281 56.181 54.840 0.099 0.000 0.749 324 L CB -0.547 41.570 42.059 0.097 0.000 0.901 324 L HN 0.190 nan 8.230 nan 0.000 0.433 325 T N -0.959 113.703 114.554 0.180 0.000 2.684 325 T HA -0.273 4.076 4.350 -0.002 0.000 0.267 325 T C 1.762 176.533 174.700 0.118 0.000 1.036 325 T CA 1.719 63.943 62.100 0.206 0.000 1.148 325 T CB -0.168 68.812 68.868 0.187 0.000 0.863 325 T HN 0.273 nan 8.240 nan 0.000 0.436 326 E N 0.829 121.044 120.200 0.025 0.000 2.085 326 E HA -0.082 4.267 4.350 -0.002 0.000 0.194 326 E C 2.269 178.995 176.600 0.211 0.000 0.994 326 E CA 1.169 57.606 56.400 0.061 0.000 0.801 326 E CB -0.332 29.333 29.700 -0.058 0.000 0.743 326 E HN 0.484 nan 8.360 nan 0.000 0.453 327 A N 0.321 123.240 122.820 0.165 0.000 1.873 327 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 327 A C 2.208 179.913 177.584 0.202 0.000 1.186 327 A CA 1.306 53.449 52.037 0.177 0.000 0.616 327 A CB -0.632 18.421 19.000 0.088 0.000 0.823 327 A HN 0.313 nan 8.150 nan 0.000 0.442 328 I N -0.271 120.401 120.570 0.170 0.000 2.335 328 I HA -0.345 3.824 4.170 -0.002 0.000 0.251 328 I C 2.721 178.908 176.117 0.116 0.000 1.129 328 I CA 1.512 62.903 61.300 0.151 0.000 1.402 328 I CB -0.345 37.764 38.000 0.182 0.000 1.069 328 I HN 0.448 nan 8.210 nan 0.000 0.424 329 Q N -0.452 119.407 119.800 0.097 0.000 2.124 329 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 329 Q C 2.130 178.078 176.000 -0.087 0.000 0.977 329 Q CA 1.753 57.548 55.803 -0.013 0.000 0.850 329 Q CB -0.201 28.491 28.738 -0.077 0.000 0.901 329 Q HN 0.531 nan 8.270 nan 0.000 0.429 330 Y N -0.484 119.827 120.300 0.019 0.000 2.242 330 Y HA -0.214 4.335 4.550 -0.002 0.000 0.291 330 Y C 2.296 178.218 175.900 0.038 0.000 1.137 330 Y CA 0.863 58.968 58.100 0.009 0.000 1.181 330 Y CB -0.292 38.153 38.460 -0.025 0.000 0.989 330 Y HN -0.082 nan 8.280 nan 0.000 0.527 331 V N -0.990 119.036 119.914 0.185 0.000 2.343 331 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 331 V C 2.184 178.341 176.094 0.104 0.000 1.051 331 V CA 1.663 64.059 62.300 0.160 0.000 1.036 331 V CB -0.833 31.060 31.823 0.116 0.000 0.654 331 V HN 0.245 nan 8.190 nan 0.000 0.451 332 V N -0.119 119.816 119.914 0.035 0.000 2.407 332 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 332 V C 2.528 178.591 176.094 -0.051 0.000 1.055 332 V CA 2.117 64.396 62.300 -0.034 0.000 1.049 332 V CB -0.591 31.223 31.823 -0.014 0.000 0.662 332 V HN 0.565 nan 8.190 nan 0.000 0.455 333 E N 0.059 120.252 120.200 -0.012 0.000 2.107 333 E HA -0.189 4.160 4.350 -0.002 0.000 0.191 333 E C 1.857 178.476 176.600 0.033 0.000 0.982 333 E CA 1.114 57.508 56.400 -0.011 0.000 0.809 333 E CB -0.418 29.256 29.700 -0.043 0.000 0.756 333 E HN 0.509 nan 8.360 nan 0.000 0.459 334 F N 0.889 120.796 119.950 -0.071 0.000 2.069 334 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 334 F C 2.019 177.728 175.800 -0.153 0.000 1.113 334 F CA 1.896 59.853 58.000 -0.071 0.000 1.214 334 F CB -0.954 38.027 39.000 -0.031 0.000 0.978 334 F HN 0.085 nan 8.300 nan 0.000 0.474 335 A N 0.712 123.269 122.820 -0.438 0.000 1.865 335 A HA -0.232 4.088 4.320 -0.002 0.000 0.217 335 A C 2.283 179.454 177.584 -0.688 0.000 1.191 335 A CA 1.976 53.464 52.037 -0.917 0.000 0.623 335 A CB -0.826 17.446 19.000 -1.213 0.000 0.826 335 A HN 0.456 nan 8.150 nan 0.000 0.444 336 K N -0.715 119.506 120.400 -0.299 0.000 2.211 336 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 336 K C 1.975 178.566 176.600 -0.016 0.000 1.047 336 K CA 1.384 57.669 56.287 -0.003 0.000 0.935 336 K CB -0.156 32.356 32.500 0.020 0.000 0.728 336 K HN 0.444 nan 8.250 nan 0.000 0.452 337 R N 0.185 120.619 120.500 -0.110 0.000 2.254 337 R HA 0.173 4.512 4.340 -0.002 0.000 0.195 337 R C 0.716 176.940 176.300 -0.127 0.000 0.957 337 R CA -0.176 55.876 56.100 -0.081 0.000 1.024 337 R CB 0.193 30.470 30.300 -0.038 0.000 0.952 337 R HN 0.078 nan 8.270 nan 0.000 0.484 338 L N 2.019 123.085 121.223 -0.261 0.000 2.513 338 L HA -0.001 4.338 4.340 -0.002 0.000 0.272 338 L C 0.352 177.189 176.870 -0.055 0.000 1.187 338 L CA 0.136 54.825 54.840 -0.252 0.000 0.895 338 L CB 0.989 42.803 42.059 -0.408 0.000 1.147 338 L HN 0.062 nan 8.230 nan 0.000 0.483 339 S N 2.749 118.429 115.700 -0.034 0.000 2.555 339 S HA 0.293 4.762 4.470 -0.002 0.000 0.293 339 S C 0.933 175.550 174.600 0.028 0.000 1.248 339 S CA 0.750 58.955 58.200 0.009 0.000 1.096 339 S CB 0.082 63.292 63.200 0.017 0.000 0.881 339 S HN 1.004 nan 8.310 nan 0.000 0.498 340 G N 4.874 113.697 108.800 0.037 0.000 2.284 340 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.216 340 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.216 340 G C 0.647 175.569 174.900 0.036 0.000 1.009 340 G CA 0.301 45.420 45.100 0.032 0.000 0.625 340 G HN 0.713 nan 8.290 nan 0.000 0.501 341 F N 1.714 121.625 119.950 -0.064 0.000 2.051 341 F HA 0.112 4.637 4.527 -0.002 0.000 0.296 341 F C 2.646 178.417 175.800 -0.048 0.000 1.122 341 F CA 2.589 60.549 58.000 -0.067 0.000 1.201 341 F CB -0.125 38.811 39.000 -0.107 0.000 0.978 341 F HN 0.139 nan 8.300 nan 0.000 0.472 342 M N 0.529 120.149 119.600 0.034 0.000 2.629 342 M HA -0.124 4.356 4.480 -0.002 0.000 0.257 342 M C 1.602 177.832 176.300 -0.118 0.000 1.071 342 M CA 0.975 56.239 55.300 -0.059 0.000 1.077 342 M CB -1.247 31.382 32.600 0.049 0.000 1.423 342 M HN 0.208 nan 8.290 nan 0.000 0.508 343 E N 0.091 120.223 120.200 -0.113 0.000 2.299 343 E HA 0.139 4.489 4.350 -0.002 0.000 0.193 343 E C 0.793 177.312 176.600 -0.135 0.000 0.998 343 E CA 0.123 56.466 56.400 -0.095 0.000 0.851 343 E CB 0.056 29.724 29.700 -0.055 0.000 0.795 343 E HN 0.444 nan 8.360 nan 0.000 0.492 344 L N 1.492 122.579 121.223 -0.226 0.000 2.467 344 L HA 0.028 4.367 4.340 -0.002 0.000 0.270 344 L C 1.135 177.876 176.870 -0.214 0.000 1.205 344 L CA -0.616 54.083 54.840 -0.235 0.000 0.828 344 L CB 0.086 41.939 42.059 -0.344 0.000 1.101 344 L HN 0.134 nan 8.230 nan 0.000 0.479 345 C N 0.974 120.184 119.300 -0.150 0.000 2.689 345 C HA 0.079 4.538 4.460 -0.002 0.000 0.409 345 C C 1.670 176.579 174.990 -0.134 0.000 1.293 345 C CA -0.610 58.339 59.018 -0.115 0.000 2.136 345 C CB 0.578 28.272 27.740 -0.076 0.000 2.719 345 C HN 1.019 nan 8.230 nan 0.000 0.644 346 Q N 2.199 121.940 119.800 -0.097 0.000 2.096 346 Q HA -0.294 4.045 4.340 -0.002 0.000 0.208 346 Q C 2.041 178.003 176.000 -0.063 0.000 0.993 346 Q CA 2.901 58.657 55.803 -0.078 0.000 0.862 346 Q CB -0.439 28.273 28.738 -0.044 0.000 0.915 346 Q HN 0.973 nan 8.270 nan 0.000 0.416 347 N N -0.209 118.460 118.700 -0.050 0.000 2.061 347 N HA -0.204 4.535 4.740 -0.002 0.000 0.193 347 N C 1.069 176.557 175.510 -0.037 0.000 1.030 347 N CA 2.038 55.068 53.050 -0.034 0.000 0.856 347 N CB -0.214 38.256 38.487 -0.029 0.000 1.023 347 N HN 0.348 nan 8.380 nan 0.000 0.424 348 D N -0.292 120.070 120.400 -0.063 0.000 2.183 348 D HA -0.083 4.557 4.640 -0.002 0.000 0.203 348 D C 1.930 178.186 176.300 -0.073 0.000 0.969 348 D CA 0.621 54.584 54.000 -0.062 0.000 0.842 348 D CB -0.302 40.452 40.800 -0.078 0.000 0.957 348 D HN 0.489 nan 8.370 nan 0.000 0.484 349 Q N 0.181 119.879 119.800 -0.171 0.000 2.077 349 Q HA -0.137 4.202 4.340 -0.002 0.000 0.206 349 Q C 2.346 178.430 176.000 0.140 0.000 0.989 349 Q CA 1.023 56.733 55.803 -0.155 0.000 0.853 349 Q CB -0.094 28.490 28.738 -0.257 0.000 0.907 349 Q HN 0.345 nan 8.270 nan 0.000 0.418 350 I N -0.097 120.508 120.570 0.059 0.000 2.252 350 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 350 I C 2.199 178.344 176.117 0.048 0.000 1.102 350 I CA 0.648 61.984 61.300 0.059 0.000 1.385 350 I CB -0.153 37.860 38.000 0.023 0.000 1.064 350 I HN 0.047 nan 8.210 nan 0.000 0.414 351 V N 1.158 121.093 119.914 0.035 0.000 2.287 351 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 351 V C 2.370 178.500 176.094 0.059 0.000 1.053 351 V CA 1.759 64.079 62.300 0.034 0.000 1.027 351 V CB -0.511 31.326 31.823 0.023 0.000 0.646 351 V HN 0.367 nan 8.190 nan 0.000 0.447 352 L N -0.992 120.290 121.223 0.098 0.000 2.056 352 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 352 L C 2.395 179.338 176.870 0.123 0.000 1.078 352 L CA 1.455 56.377 54.840 0.137 0.000 0.749 352 L CB -0.485 41.713 42.059 0.233 0.000 0.901 352 L HN 0.299 nan 8.230 nan 0.000 0.433 353 L N -0.274 121.032 121.223 0.139 0.000 2.109 353 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 353 L C 2.676 179.560 176.870 0.023 0.000 1.086 353 L CA 1.066 55.949 54.840 0.072 0.000 0.760 353 L CB -0.347 41.760 42.059 0.080 0.000 0.910 353 L HN 0.222 nan 8.230 nan 0.000 0.437 354 K N 0.254 120.657 120.400 0.006 0.000 2.103 354 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 354 K C 2.003 178.592 176.600 -0.018 0.000 1.048 354 K CA 1.486 57.741 56.287 -0.053 0.000 0.930 354 K CB -0.019 32.451 32.500 -0.050 0.000 0.716 354 K HN 0.292 nan 8.250 nan 0.000 0.444 355 A N -0.356 122.480 122.820 0.026 0.000 1.935 355 A HA 0.102 4.421 4.320 -0.002 0.000 0.214 355 A C 2.073 179.695 177.584 0.063 0.000 1.178 355 A CA 1.262 53.329 52.037 0.050 0.000 0.640 355 A CB -0.203 18.826 19.000 0.048 0.000 0.825 355 A HN 0.478 nan 8.150 nan 0.000 0.447 356 G N -1.478 107.354 108.800 0.055 0.000 2.939 356 G HA2 0.337 4.296 3.960 -0.002 0.000 0.216 356 G HA3 0.337 4.296 3.960 -0.002 0.000 0.216 356 G C 1.431 176.364 174.900 0.054 0.000 1.125 356 G CA 0.996 46.123 45.100 0.045 0.000 0.766 356 G HN 0.599 nan 8.290 nan 0.000 0.541 357 A N 1.068 123.930 122.820 0.070 0.000 1.877 357 A HA -0.049 4.271 4.320 -0.002 0.000 0.216 357 A C 2.239 179.895 177.584 0.121 0.000 1.186 357 A CA 2.190 54.279 52.037 0.088 0.000 0.620 357 A CB -0.363 18.685 19.000 0.080 0.000 0.822 357 A HN 0.361 nan 8.150 nan 0.000 0.443 358 M N 0.226 119.940 119.600 0.189 0.000 2.108 358 M HA -0.158 4.321 4.480 -0.002 0.000 0.261 358 M C 1.768 178.093 176.300 0.043 0.000 1.066 358 M CA 2.044 57.435 55.300 0.152 0.000 1.107 358 M CB -0.671 32.067 32.600 0.229 0.000 1.356 358 M HN 0.554 nan 8.290 nan 0.000 0.406 359 E N -0.950 119.271 120.200 0.036 0.000 2.049 359 E HA -0.213 4.136 4.350 -0.002 0.000 0.198 359 E C 1.940 178.539 176.600 -0.001 0.000 1.007 359 E CA 1.911 58.304 56.400 -0.012 0.000 0.809 359 E CB -0.463 29.226 29.700 -0.018 0.000 0.749 359 E HN 0.405 nan 8.360 nan 0.000 0.450 360 V N 1.105 121.021 119.914 0.004 0.000 2.332 360 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 360 V C 2.421 178.520 176.094 0.008 0.000 1.055 360 V CA 1.446 63.741 62.300 -0.009 0.000 1.038 360 V CB -0.479 31.347 31.823 0.005 0.000 0.651 360 V HN 0.133 nan 8.190 nan 0.000 0.450 361 V N -0.610 119.318 119.914 0.024 0.000 2.332 361 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 361 V C 2.364 178.470 176.094 0.020 0.000 1.055 361 V CA 1.700 64.011 62.300 0.019 0.000 1.038 361 V CB -0.572 31.263 31.823 0.021 0.000 0.651 361 V HN 0.396 nan 8.190 nan 0.000 0.450 362 L N -0.453 120.785 121.223 0.025 0.000 2.141 362 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 362 L C 2.284 179.308 176.870 0.257 0.000 1.094 362 L CA 1.558 56.441 54.840 0.071 0.000 0.763 362 L CB -0.656 41.379 42.059 -0.039 0.000 0.908 362 L HN 0.165 nan 8.230 nan 0.000 0.437 363 V N -1.125 118.928 119.914 0.232 0.000 2.407 363 V HA -0.189 3.930 4.120 -0.002 0.000 0.245 363 V C 2.535 178.696 176.094 0.112 0.000 1.041 363 V CA 1.232 63.680 62.300 0.246 0.000 1.040 363 V CB -0.515 31.429 31.823 0.201 0.000 0.671 363 V HN 0.363 nan 8.190 nan 0.000 0.455 364 R N -0.411 120.121 120.500 0.053 0.000 2.148 364 R HA -0.098 4.241 4.340 -0.002 0.000 0.227 364 R C 2.290 178.609 176.300 0.032 0.000 1.103 364 R CA 1.460 57.577 56.100 0.029 0.000 0.983 364 R CB -0.363 29.945 30.300 0.013 0.000 0.874 364 R HN 0.508 nan 8.270 nan 0.000 0.451 365 M N 0.864 120.481 119.600 0.028 0.000 2.202 365 M HA -0.223 4.257 4.480 -0.002 0.000 0.262 365 M C 2.465 178.780 176.300 0.025 0.000 1.063 365 M CA 1.838 57.142 55.300 0.007 0.000 1.097 365 M CB -0.308 32.268 32.600 -0.039 0.000 1.382 365 M HN 0.420 nan 8.290 nan 0.000 0.413 366 C N 0.553 119.861 119.300 0.013 0.000 2.411 366 C HA -0.106 4.353 4.460 -0.002 0.000 0.279 366 C C 2.383 177.431 174.990 0.098 0.000 1.288 366 C CA 0.988 60.017 59.018 0.019 0.000 1.764 366 C CB -1.551 26.168 27.740 -0.035 0.000 1.974 366 C HN 0.595 nan 8.230 nan 0.000 0.498 367 R N 1.665 122.212 120.500 0.079 0.000 2.096 367 R HA 0.044 4.383 4.340 -0.002 0.000 0.235 367 R C 2.249 178.602 176.300 0.090 0.000 1.127 367 R CA 1.643 57.786 56.100 0.072 0.000 0.968 367 R CB -0.433 29.896 30.300 0.048 0.000 0.861 367 R HN 0.634 nan 8.270 nan 0.000 0.440 368 A N -0.297 122.583 122.820 0.100 0.000 2.337 368 A HA 0.048 4.367 4.320 -0.002 0.000 0.227 368 A C -0.329 177.401 177.584 0.244 0.000 1.259 368 A CA -0.185 51.919 52.037 0.113 0.000 0.870 368 A CB -0.025 19.011 19.000 0.061 0.000 0.927 368 A HN 0.303 nan 8.150 nan 0.000 0.497 369 Y N 0.354 120.715 120.300 0.101 0.000 2.364 369 Y HA 0.465 5.014 4.550 -0.001 0.000 0.340 369 Y C -0.375 175.590 175.900 0.108 0.000 0.975 369 Y CA -1.301 56.852 58.100 0.088 0.000 1.089 369 Y CB 1.018 39.432 38.460 -0.077 0.000 1.192 369 Y HN 0.226 nan 8.280 nan 0.000 0.454 370 N N 4.526 122.927 118.700 -0.499 0.000 2.501 370 N HA 0.407 5.146 4.740 -0.002 0.000 0.245 370 N C 0.196 175.315 175.510 -0.652 0.000 0.974 370 N CA 0.183 52.978 53.050 -0.425 0.000 0.941 370 N CB 1.211 39.472 38.487 -0.376 0.000 1.122 370 N HN 0.896 nan 8.380 nan 0.000 0.507 371 A N 3.053 125.624 122.820 -0.415 0.000 2.121 371 A HA -0.103 4.217 4.320 -0.002 0.000 0.218 371 A C 1.429 178.977 177.584 -0.060 0.000 1.154 371 A CA 0.978 52.877 52.037 -0.231 0.000 0.679 371 A CB -0.037 18.797 19.000 -0.277 0.000 0.795 371 A HN 0.736 nan 8.150 nan 0.000 0.458 372 D N 0.747 121.088 120.400 -0.099 0.000 2.178 372 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 372 D C 0.767 177.058 176.300 -0.014 0.000 0.974 372 D CA 1.555 55.531 54.000 -0.040 0.000 0.841 372 D CB -0.170 40.589 40.800 -0.069 0.000 0.953 372 D HN 0.740 nan 8.370 nan 0.000 0.478 373 N N -1.038 117.634 118.700 -0.047 0.000 2.240 373 N HA 0.026 4.765 4.740 -0.002 0.000 0.240 373 N C -0.487 175.046 175.510 0.038 0.000 1.277 373 N CA -0.314 52.735 53.050 -0.002 0.000 0.873 373 N CB -0.010 38.465 38.487 -0.019 0.000 1.222 373 N HN -0.119 nan 8.380 nan 0.000 0.507 374 R N 0.093 120.606 120.500 0.022 0.000 3.264 374 R HA -0.142 4.197 4.340 -0.002 0.000 0.251 374 R C -0.747 175.697 176.300 0.240 0.000 0.971 374 R CA 1.259 57.450 56.100 0.152 0.000 0.658 374 R CB -2.709 27.798 30.300 0.345 0.000 1.095 374 R HN 0.665 nan 8.270 nan 0.000 0.443 375 T N -3.588 110.970 114.554 0.007 0.000 2.885 375 T HA 0.668 5.017 4.350 -0.002 0.000 0.285 375 T C -0.111 174.766 174.700 0.295 0.000 1.019 375 T CA -0.877 61.399 62.100 0.294 0.000 1.010 375 T CB 2.605 71.664 68.868 0.319 0.000 1.022 375 T HN 0.066 nan 8.240 nan 0.000 0.466 376 V N 2.932 123.088 119.914 0.404 0.000 2.667 376 V HA 0.640 4.759 4.120 -0.002 0.000 0.308 376 V C -0.950 175.173 176.094 0.049 0.000 1.048 376 V CA -1.368 61.070 62.300 0.229 0.000 0.928 376 V CB 1.442 33.323 31.823 0.096 0.000 1.004 376 V HN 0.910 nan 8.190 nan 0.000 0.444 377 F N 7.482 127.137 119.950 -0.492 0.000 2.502 377 F HA 0.497 5.023 4.527 -0.002 0.000 0.371 377 F C -0.818 174.916 175.800 -0.110 0.000 1.083 377 F CA -0.240 57.349 58.000 -0.686 0.000 1.174 377 F CB 0.364 38.849 39.000 -0.857 0.000 1.096 377 F HN 0.458 nan 8.300 nan 0.000 0.545 378 F N 5.808 125.370 119.950 -0.647 0.000 2.617 378 F HA 0.304 4.830 4.527 -0.002 0.000 0.325 378 F C -0.199 175.360 175.800 -0.403 0.000 1.179 378 F CA -1.040 56.721 58.000 -0.398 0.000 0.965 378 F CB 0.895 39.857 39.000 -0.062 0.000 1.232 378 F HN 0.646 nan 8.300 nan 0.000 0.461 379 E N 4.254 123.758 120.200 -1.160 0.000 2.228 379 E HA -0.216 4.133 4.350 -0.002 0.000 0.213 379 E C 1.021 177.339 176.600 -0.470 0.000 1.282 379 E CA 0.958 56.892 56.400 -0.776 0.000 0.707 379 E CB -1.331 27.939 29.700 -0.716 0.000 1.150 379 E HN 1.340 nan 8.360 nan 0.000 0.362 380 G N -0.476 107.844 108.800 -0.800 0.000 2.176 380 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.253 380 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.253 380 G C 0.201 174.784 174.900 -0.528 0.000 0.979 380 G CA 0.848 45.642 45.100 -0.509 0.000 0.641 380 G HN 0.320 nan 8.290 nan 0.000 0.530 381 K N -1.654 118.197 120.400 -0.915 0.000 2.522 381 K HA 0.670 4.990 4.320 -0.002 0.000 0.275 381 K C -1.121 175.110 176.600 -0.616 0.000 1.006 381 K CA -0.825 54.971 56.287 -0.818 0.000 0.890 381 K CB 1.120 32.553 32.500 -1.779 0.000 1.475 381 K HN 0.049 nan 8.250 nan 0.000 0.441 382 Y N -0.159 119.997 120.300 -0.240 0.000 2.304 382 Y HA 0.598 5.147 4.550 -0.002 0.000 0.328 382 Y C 0.784 176.803 175.900 0.199 0.000 1.123 382 Y CA 0.413 58.545 58.100 0.053 0.000 1.218 382 Y CB 1.882 40.391 38.460 0.082 0.000 1.207 382 Y HN 0.595 nan 8.280 nan 0.000 0.495 383 G N 0.702 109.775 108.800 0.455 0.000 2.690 383 G HA2 0.523 4.482 3.960 -0.002 0.000 0.293 383 G HA3 0.523 4.482 3.960 -0.002 0.000 0.293 383 G C -0.592 174.517 174.900 0.347 0.000 1.399 383 G CA -0.584 44.757 45.100 0.401 0.000 0.890 383 G HN 0.882 nan 8.290 nan 0.000 0.485 384 G N -0.434 108.493 108.800 0.212 0.000 2.588 384 G HA2 0.405 4.364 3.960 -0.002 0.000 0.281 384 G HA3 0.405 4.364 3.960 -0.002 0.000 0.281 384 G C 1.385 176.266 174.900 -0.031 0.000 1.236 384 G CA -0.559 44.648 45.100 0.178 0.000 0.969 384 G HN 0.594 nan 8.290 nan 0.000 0.504 385 M N -0.211 119.122 119.600 -0.445 0.000 2.113 385 M HA -0.230 4.249 4.480 -0.002 0.000 0.255 385 M C 2.542 178.713 176.300 -0.214 0.000 1.073 385 M CA 2.477 57.416 55.300 -0.601 0.000 1.091 385 M CB -0.773 31.442 32.600 -0.642 0.000 1.309 385 M HN 0.850 nan 8.290 nan 0.000 0.407 386 E N 0.601 120.678 120.200 -0.206 0.000 2.284 386 E HA -0.252 4.097 4.350 -0.002 0.000 0.200 386 E C 1.827 178.276 176.600 -0.251 0.000 1.008 386 E CA 1.359 57.657 56.400 -0.170 0.000 0.829 386 E CB -0.721 28.904 29.700 -0.124 0.000 0.744 386 E HN 0.366 nan 8.360 nan 0.000 0.491 387 L N 0.118 121.088 121.223 -0.422 0.000 2.127 387 L HA -0.126 4.214 4.340 -0.002 0.000 0.211 387 L C 1.344 177.627 176.870 -0.977 0.000 1.089 387 L CA 1.620 55.971 54.840 -0.815 0.000 0.757 387 L CB -0.166 41.167 42.059 -1.211 0.000 0.899 387 L HN 0.146 nan 8.230 nan 0.000 0.434 388 F N -2.280 117.465 119.950 -0.343 0.000 2.647 388 F HA 0.264 4.791 4.527 -0.000 0.000 0.300 388 F C 2.063 177.723 175.800 -0.235 0.000 1.106 388 F CA -0.247 57.545 58.000 -0.347 0.000 1.313 388 F CB -0.318 38.444 39.000 -0.396 0.000 1.007 388 F HN -0.118 nan 8.300 nan 0.000 0.536 389 R N 1.298 121.751 120.500 -0.078 0.000 2.127 389 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 389 R C 2.314 178.614 176.300 -0.000 0.000 1.134 389 R CA 1.361 57.437 56.100 -0.039 0.000 0.975 389 R CB -0.237 30.031 30.300 -0.053 0.000 0.865 389 R HN 0.296 nan 8.270 nan 0.000 0.447 390 A N 0.731 123.547 122.820 -0.007 0.000 2.076 390 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 390 A C 2.043 179.686 177.584 0.099 0.000 1.160 390 A CA 1.044 53.106 52.037 0.040 0.000 0.653 390 A CB -0.454 18.556 19.000 0.017 0.000 0.801 390 A HN 0.362 nan 8.150 nan 0.000 0.455 391 L N -1.298 119.945 121.223 0.032 0.000 2.191 391 L HA -0.035 4.304 4.340 -0.002 0.000 0.212 391 L C 1.846 178.910 176.870 0.323 0.000 1.103 391 L CA 0.812 55.662 54.840 0.017 0.000 0.769 391 L CB -0.618 41.246 42.059 -0.326 0.000 0.908 391 L HN 0.615 nan 8.230 nan 0.000 0.438 392 G N 0.088 109.017 108.800 0.216 0.000 2.198 392 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.257 392 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.257 392 G C 0.258 175.293 174.900 0.224 0.000 1.042 392 G CA 0.109 45.352 45.100 0.239 0.000 0.791 392 G HN 0.553 nan 8.290 nan 0.000 0.502 393 C N -1.183 118.205 119.300 0.147 0.000 3.421 393 C HA 0.748 5.207 4.460 -0.002 0.000 0.194 393 C C 1.768 176.779 174.990 0.035 0.000 1.418 393 C CA 0.274 59.362 59.018 0.117 0.000 1.226 393 C CB -0.349 27.499 27.740 0.180 0.000 1.875 393 C HN 1.031 nan 8.230 nan 0.000 0.561 394 S N 0.055 115.770 115.700 0.025 0.000 2.423 394 S HA -0.204 4.265 4.470 -0.002 0.000 0.231 394 S C 1.528 176.119 174.600 -0.014 0.000 1.014 394 S CA 1.648 59.840 58.200 -0.013 0.000 0.965 394 S CB -0.237 62.956 63.200 -0.012 0.000 0.785 394 S HN 0.834 nan 8.310 nan 0.000 0.495 395 E N 0.861 121.068 120.200 0.010 0.000 2.031 395 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 395 E C 1.991 178.597 176.600 0.011 0.000 0.994 395 E CA 1.220 57.628 56.400 0.013 0.000 0.800 395 E CB -0.285 29.432 29.700 0.027 0.000 0.752 395 E HN 0.436 nan 8.360 nan 0.000 0.447 396 L N 0.807 122.040 121.223 0.016 0.000 2.012 396 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 396 L C 2.020 178.879 176.870 -0.018 0.000 1.073 396 L CA 1.524 56.367 54.840 0.005 0.000 0.748 396 L CB -0.540 41.532 42.059 0.022 0.000 0.891 396 L HN 0.251 nan 8.230 nan 0.000 0.431 397 I N -0.828 119.713 120.570 -0.048 0.000 2.163 397 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 397 I C 2.771 178.901 176.117 0.022 0.000 1.085 397 I CA 1.681 62.948 61.300 -0.055 0.000 1.347 397 I CB -1.941 35.977 38.000 -0.137 0.000 1.044 397 I HN 0.357 nan 8.210 nan 0.000 0.408 398 S N 0.711 116.391 115.700 -0.032 0.000 2.368 398 S HA -0.214 4.255 4.470 -0.002 0.000 0.226 398 S C 2.279 176.924 174.600 0.075 0.000 1.044 398 S CA 2.308 60.503 58.200 -0.008 0.000 1.062 398 S CB -0.242 62.944 63.200 -0.023 0.000 0.931 398 S HN 0.532 nan 8.310 nan 0.000 0.440 399 S N 1.072 116.804 115.700 0.053 0.000 2.399 399 S HA 0.006 4.475 4.470 -0.002 0.000 0.231 399 S C 1.741 176.396 174.600 0.090 0.000 1.022 399 S CA 1.314 59.552 58.200 0.063 0.000 0.983 399 S CB -0.419 62.799 63.200 0.029 0.000 0.803 399 S HN 0.522 nan 8.310 nan 0.000 0.480 400 I N 0.217 120.840 120.570 0.088 0.000 2.315 400 I HA -0.130 4.039 4.170 -0.002 0.000 0.248 400 I C 1.849 178.017 176.117 0.085 0.000 1.117 400 I CA 1.091 62.436 61.300 0.073 0.000 1.404 400 I CB -0.272 37.727 38.000 -0.002 0.000 1.071 400 I HN 0.177 nan 8.210 nan 0.000 0.419 401 F N 1.266 121.173 119.950 -0.072 0.000 2.146 401 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 401 F C 2.131 177.843 175.800 -0.147 0.000 1.096 401 F CA 1.620 59.552 58.000 -0.114 0.000 1.275 401 F CB -0.743 38.281 39.000 0.039 0.000 1.008 401 F HN 0.064 nan 8.300 nan 0.000 0.480 402 D N -0.626 119.861 120.400 0.145 0.000 2.104 402 D HA -0.245 4.394 4.640 -0.002 0.000 0.194 402 D C 2.060 178.400 176.300 0.066 0.000 0.994 402 D CA 1.394 55.450 54.000 0.094 0.000 0.830 402 D CB -0.343 40.513 40.800 0.093 0.000 0.959 402 D HN 0.163 nan 8.370 nan 0.000 0.452 403 F N 1.005 120.911 119.950 -0.074 0.000 2.126 403 F HA -0.214 4.312 4.527 -0.003 0.000 0.299 403 F C 2.326 178.023 175.800 -0.172 0.000 1.096 403 F CA 1.273 59.216 58.000 -0.094 0.000 1.255 403 F CB -0.364 38.590 39.000 -0.077 0.000 0.997 403 F HN -0.147 nan 8.300 nan 0.000 0.479 404 S N -1.055 114.428 115.700 -0.362 0.000 2.383 404 S HA -0.210 4.260 4.470 -0.002 0.000 0.227 404 S C 2.059 176.288 174.600 -0.618 0.000 1.026 404 S CA 0.947 58.762 58.200 -0.641 0.000 0.981 404 S CB -0.689 61.930 63.200 -0.968 0.000 0.818 404 S HN 0.557 nan 8.310 nan 0.000 0.472 405 H N 1.442 120.170 119.070 -0.570 0.000 2.353 405 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 405 H C 2.157 177.378 175.328 -0.178 0.000 1.090 405 H CA 1.740 57.689 56.048 -0.165 0.000 1.327 405 H CB -0.046 29.724 29.762 0.013 0.000 1.383 405 H HN 0.350 nan 8.280 nan 0.000 0.508 406 S N 0.592 116.207 115.700 -0.142 0.000 2.355 406 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 406 S C 2.321 176.690 174.600 -0.385 0.000 1.031 406 S CA 0.717 58.791 58.200 -0.210 0.000 0.993 406 S CB -0.320 62.776 63.200 -0.173 0.000 0.859 406 S HN 0.144 nan 8.310 nan 0.000 0.453 407 L N 2.003 122.905 121.223 -0.534 0.000 2.042 407 L HA -0.057 4.282 4.340 -0.002 0.000 0.210 407 L C 2.553 179.099 176.870 -0.539 0.000 1.076 407 L CA 1.471 55.937 54.840 -0.622 0.000 0.749 407 L CB -1.434 40.261 42.059 -0.607 0.000 0.893 407 L HN 0.206 nan 8.230 nan 0.000 0.432 408 S N -0.721 114.746 115.700 -0.389 0.000 2.370 408 S HA -0.227 4.242 4.470 -0.002 0.000 0.226 408 S C 2.125 176.408 174.600 -0.529 0.000 1.033 408 S CA 1.130 59.135 58.200 -0.325 0.000 1.011 408 S CB -0.435 62.672 63.200 -0.155 0.000 0.852 408 S HN 0.554 nan 8.310 nan 0.000 0.457 409 A N 1.019 123.534 122.820 -0.508 0.000 2.042 409 A HA -0.111 4.208 4.320 -0.002 0.000 0.222 409 A C 1.767 178.964 177.584 -0.646 0.000 1.167 409 A CA 1.271 52.994 52.037 -0.523 0.000 0.649 409 A CB -0.508 18.321 19.000 -0.285 0.000 0.809 409 A HN 0.404 nan 8.150 nan 0.000 0.457 410 L N -0.972 119.890 121.223 -0.601 0.000 2.478 410 L HA 0.025 4.364 4.340 -0.002 0.000 0.223 410 L C 0.532 177.207 176.870 -0.325 0.000 1.140 410 L CA 0.862 55.406 54.840 -0.494 0.000 0.842 410 L CB -1.380 40.232 42.059 -0.745 0.000 0.953 410 L HN 0.641 nan 8.230 nan 0.000 0.452 411 H N -2.275 116.690 119.070 -0.175 0.000 2.741 411 H HA -0.212 4.343 4.556 -0.001 0.000 0.305 411 H C 0.099 175.462 175.328 0.058 0.000 1.169 411 H CA 0.016 56.031 56.048 -0.055 0.000 1.144 411 H CB -2.124 27.611 29.762 -0.046 0.000 1.397 411 H HN 0.017 nan 8.280 nan 0.000 0.409 412 F N 2.048 121.970 119.950 -0.048 0.000 2.548 412 F HA -0.080 4.446 4.527 -0.003 0.000 0.403 412 F C 1.643 177.434 175.800 -0.016 0.000 1.004 412 F CA 0.683 58.654 58.000 -0.049 0.000 1.177 412 F CB 0.140 39.079 39.000 -0.101 0.000 0.974 412 F HN 0.268 nan 8.300 nan 0.000 0.541 413 S N 3.592 119.401 115.700 0.181 0.000 2.634 413 S HA 0.158 4.627 4.470 -0.002 0.000 0.261 413 S C 1.176 175.755 174.600 -0.035 0.000 1.271 413 S CA -0.703 57.542 58.200 0.075 0.000 0.985 413 S CB 1.052 64.305 63.200 0.088 0.000 0.968 413 S HN 0.573 nan 8.310 nan 0.000 0.568 414 E N 0.922 121.109 120.200 -0.022 0.000 2.110 414 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 414 E C 1.436 177.917 176.600 -0.198 0.000 0.988 414 E CA 1.338 57.696 56.400 -0.070 0.000 0.804 414 E CB -0.492 29.247 29.700 0.064 0.000 0.745 414 E HN 0.685 nan 8.360 nan 0.000 0.458 415 D N 0.851 121.183 120.400 -0.113 0.000 2.144 415 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 415 D C 1.850 177.988 176.300 -0.269 0.000 0.978 415 D CA 0.791 54.676 54.000 -0.192 0.000 0.833 415 D CB -0.142 40.558 40.800 -0.168 0.000 0.961 415 D HN 0.322 nan 8.370 nan 0.000 0.470 416 E N 0.257 120.347 120.200 -0.182 0.000 2.077 416 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 416 E C 2.325 178.575 176.600 -0.583 0.000 0.989 416 E CA 0.458 56.726 56.400 -0.220 0.000 0.800 416 E CB -0.034 29.583 29.700 -0.138 0.000 0.746 416 E HN 0.270 nan 8.360 nan 0.000 0.452 417 I N 1.145 121.288 120.570 -0.710 0.000 2.163 417 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 417 I C 2.535 178.182 176.117 -0.784 0.000 1.085 417 I CA 1.106 61.943 61.300 -0.772 0.000 1.347 417 I CB -0.326 37.283 38.000 -0.653 0.000 1.044 417 I HN 0.104 nan 8.210 nan 0.000 0.408 418 A N 0.750 123.021 122.820 -0.916 0.000 1.892 418 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 418 A C 2.286 179.705 177.584 -0.276 0.000 1.188 418 A CA 1.770 53.405 52.037 -0.671 0.000 0.631 418 A CB -0.941 17.850 19.000 -0.348 0.000 0.822 418 A HN 0.412 nan 8.150 nan 0.000 0.447 419 L N -2.702 118.340 121.223 -0.300 0.000 2.072 419 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 419 L C 2.602 179.176 176.870 -0.493 0.000 1.079 419 L CA 1.452 56.145 54.840 -0.245 0.000 0.752 419 L CB -0.613 41.403 42.059 -0.072 0.000 0.906 419 L HN 0.537 nan 8.230 nan 0.000 0.436 420 Y N 1.402 121.165 120.300 -0.896 0.000 2.145 420 Y HA -0.276 4.273 4.550 -0.001 0.000 0.286 420 Y C 2.926 178.555 175.900 -0.451 0.000 1.145 420 Y CA 1.955 59.487 58.100 -0.947 0.000 1.148 420 Y CB -0.682 37.257 38.460 -0.869 0.000 0.981 420 Y HN 0.294 nan 8.280 nan 0.000 0.507 421 T N -1.715 112.582 114.554 -0.428 0.000 2.867 421 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 421 T C 2.111 176.768 174.700 -0.072 0.000 1.057 421 T CA 1.029 62.943 62.100 -0.310 0.000 1.136 421 T CB -0.950 67.743 68.868 -0.293 0.000 0.874 421 T HN 0.327 nan 8.240 nan 0.000 0.466 422 A N 1.454 124.298 122.820 0.041 0.000 1.933 422 A HA 0.176 4.495 4.320 -0.002 0.000 0.218 422 A C 2.383 179.946 177.584 -0.035 0.000 1.175 422 A CA 1.106 53.207 52.037 0.107 0.000 0.628 422 A CB -0.881 18.174 19.000 0.090 0.000 0.814 422 A HN 0.532 nan 8.150 nan 0.000 0.444 423 L N -0.757 120.382 121.223 -0.140 0.000 2.156 423 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 423 L C 2.484 179.254 176.870 -0.167 0.000 1.095 423 L CA 0.638 55.396 54.840 -0.136 0.000 0.770 423 L CB -0.250 41.713 42.059 -0.160 0.000 0.914 423 L HN 0.255 nan 8.230 nan 0.000 0.439 424 V N -0.220 119.526 119.914 -0.280 0.000 2.295 424 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 424 V C 2.329 178.368 176.094 -0.092 0.000 1.049 424 V CA 1.685 63.842 62.300 -0.237 0.000 1.024 424 V CB -0.291 31.332 31.823 -0.333 0.000 0.648 424 V HN 0.302 nan 8.190 nan 0.000 0.447 425 L N -0.246 120.949 121.223 -0.046 0.000 1.994 425 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 425 L C 1.161 178.054 176.870 0.038 0.000 1.071 425 L CA 1.784 56.630 54.840 0.009 0.000 0.745 425 L CB -0.229 41.840 42.059 0.016 0.000 0.892 425 L HN 0.144 nan 8.230 nan 0.000 0.431 426 I N 1.891 122.480 120.570 0.031 0.000 2.260 426 I HA 0.139 4.308 4.170 -0.002 0.000 0.297 426 I C -0.243 175.893 176.117 0.032 0.000 1.143 426 I CA 0.236 61.573 61.300 0.061 0.000 1.271 426 I CB -1.241 36.800 38.000 0.069 0.000 1.461 426 I HN 0.296 nan 8.210 nan 0.000 0.530 427 N N 4.946 123.669 118.700 0.039 0.000 2.540 427 N HA 0.376 5.115 4.740 -0.002 0.000 0.275 427 N C 0.453 175.998 175.510 0.057 0.000 1.053 427 N CA -0.312 52.747 53.050 0.015 0.000 0.876 427 N CB 1.980 40.470 38.487 0.006 0.000 1.284 427 N HN 0.511 nan 8.380 nan 0.000 0.518 428 A N 2.690 125.552 122.820 0.070 0.000 2.209 428 A HA -0.028 4.291 4.320 -0.002 0.000 0.212 428 A C 1.129 178.865 177.584 0.255 0.000 1.158 428 A CA 0.833 52.955 52.037 0.141 0.000 0.742 428 A CB -0.578 18.509 19.000 0.146 0.000 0.790 428 A HN 0.840 nan 8.150 nan 0.000 0.472 429 H N -0.420 118.672 119.070 0.037 0.000 2.548 429 H HA 0.079 4.625 4.556 -0.018 0.000 0.268 429 H C 0.200 175.545 175.328 0.028 0.000 0.975 429 H CA -0.517 55.550 56.048 0.032 0.000 1.195 429 H CB 0.228 30.013 29.762 0.037 0.000 1.397 429 H HN 0.247 nan 8.280 nan 0.000 0.572 430 R N 2.805 123.391 120.500 0.144 0.000 2.538 430 R HA 0.037 4.376 4.340 -0.002 0.000 0.282 430 R C -2.331 174.005 176.300 0.061 0.000 1.009 430 R CA -1.316 54.837 56.100 0.088 0.000 1.063 430 R CB -0.402 29.940 30.300 0.070 0.000 0.945 430 R HN 0.263 nan 8.270 nan 0.000 0.414 431 P HA 0.112 nan 4.420 nan 0.000 0.275 431 P C 0.546 177.859 177.300 0.022 0.000 1.227 431 P CA 0.094 63.210 63.100 0.028 0.000 0.781 431 P CB 0.930 32.643 31.700 0.023 0.000 0.906 432 G N 1.693 110.501 108.800 0.014 0.000 2.184 432 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.206 432 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.206 432 G C -0.086 174.818 174.900 0.007 0.000 0.995 432 G CA -0.504 44.602 45.100 0.009 0.000 0.651 432 G HN 0.463 nan 8.290 nan 0.000 0.511 433 L N 1.239 122.469 121.223 0.011 0.000 2.418 433 L HA 0.231 4.570 4.340 -0.002 0.000 0.274 433 L C 1.876 178.744 176.870 -0.002 0.000 1.135 433 L CA -0.095 54.748 54.840 0.006 0.000 0.870 433 L CB 0.911 42.980 42.059 0.018 0.000 1.154 433 L HN 0.284 nan 8.230 nan 0.000 0.462 434 Q N 1.683 121.477 119.800 -0.010 0.000 2.137 434 Q HA -0.074 4.265 4.340 -0.002 0.000 0.198 434 Q C 0.212 176.204 176.000 -0.015 0.000 0.960 434 Q CA 1.103 56.898 55.803 -0.014 0.000 0.847 434 Q CB 0.224 28.951 28.738 -0.019 0.000 0.915 434 Q HN 0.583 nan 8.270 nan 0.000 0.448 435 E N 0.556 120.746 120.200 -0.018 0.000 2.989 435 E HA 0.081 4.430 4.350 -0.002 0.000 0.224 435 E C 0.184 176.779 176.600 -0.008 0.000 1.175 435 E CA -0.163 56.226 56.400 -0.018 0.000 1.300 435 E CB 0.506 30.187 29.700 -0.031 0.000 1.422 435 E HN 0.090 nan 8.360 nan 0.000 0.439 436 K N 0.905 121.306 120.400 0.001 0.000 2.097 436 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 436 K C 1.891 178.503 176.600 0.020 0.000 1.049 436 K CA 0.832 57.129 56.287 0.017 0.000 0.933 436 K CB 0.284 32.794 32.500 0.016 0.000 0.717 436 K HN 0.126 nan 8.250 nan 0.000 0.442 437 R N 1.137 121.641 120.500 0.006 0.000 2.081 437 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 437 R C 1.997 178.299 176.300 0.002 0.000 1.131 437 R CA 1.394 57.495 56.100 0.002 0.000 0.960 437 R CB -0.091 30.203 30.300 -0.009 0.000 0.856 437 R HN 0.254 nan 8.270 nan 0.000 0.436 438 K N 0.077 120.474 120.400 -0.003 0.000 2.057 438 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 438 K C 2.014 178.618 176.600 0.007 0.000 1.049 438 K CA 1.442 57.726 56.287 -0.005 0.000 0.931 438 K CB -0.414 32.073 32.500 -0.022 0.000 0.714 438 K HN 0.093 nan 8.250 nan 0.000 0.440 439 V N 1.265 121.186 119.914 0.011 0.000 2.548 439 V HA -0.177 3.942 4.120 -0.002 0.000 0.249 439 V C 1.724 177.852 176.094 0.056 0.000 1.055 439 V CA 1.610 63.928 62.300 0.031 0.000 1.065 439 V CB -0.199 31.641 31.823 0.029 0.000 0.681 439 V HN 0.250 nan 8.190 nan 0.000 0.462 440 E N -0.199 120.036 120.200 0.057 0.000 2.085 440 E HA -0.322 4.027 4.350 -0.002 0.000 0.194 440 E C 2.223 178.872 176.600 0.081 0.000 0.994 440 E CA 1.844 58.287 56.400 0.072 0.000 0.801 440 E CB -0.133 29.598 29.700 0.051 0.000 0.743 440 E HN 0.692 nan 8.360 nan 0.000 0.453 441 Q N 0.706 120.538 119.800 0.054 0.000 2.079 441 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 441 Q C 2.005 178.078 176.000 0.122 0.000 0.974 441 Q CA 0.996 56.841 55.803 0.070 0.000 0.840 441 Q CB -0.292 28.463 28.738 0.029 0.000 0.898 441 Q HN 0.219 nan 8.270 nan 0.000 0.430 442 L N 0.643 121.917 121.223 0.086 0.000 2.017 442 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 442 L C 2.368 179.297 176.870 0.099 0.000 1.073 442 L CA 2.215 57.105 54.840 0.082 0.000 0.745 442 L CB -0.999 41.094 42.059 0.057 0.000 0.894 442 L HN 0.458 nan 8.230 nan 0.000 0.432 443 Q N -1.812 118.049 119.800 0.102 0.000 2.061 443 Q HA -0.315 4.024 4.340 -0.002 0.000 0.204 443 Q C 2.329 178.409 176.000 0.133 0.000 0.984 443 Q CA 2.327 58.189 55.803 0.099 0.000 0.846 443 Q CB -0.480 28.309 28.738 0.084 0.000 0.902 443 Q HN 0.619 nan 8.270 nan 0.000 0.421 444 Y N 1.485 121.803 120.300 0.031 0.000 2.128 444 Y HA -0.268 4.295 4.550 0.021 0.000 0.284 444 Y C 1.913 177.834 175.900 0.035 0.000 1.154 444 Y CA 2.127 60.242 58.100 0.025 0.000 1.149 444 Y CB -0.235 38.235 38.460 0.016 0.000 0.976 444 Y HN 0.266 nan 8.280 nan 0.000 0.505 445 N N 0.139 118.905 118.700 0.110 0.000 2.188 445 N HA -0.142 4.597 4.740 -0.002 0.000 0.184 445 N C 1.906 177.426 175.510 0.017 0.000 1.018 445 N CA 1.553 54.622 53.050 0.033 0.000 0.858 445 N CB -0.489 38.051 38.487 0.087 0.000 0.989 445 N HN 0.409 nan 8.380 nan 0.000 0.426 446 L N 1.063 122.316 121.223 0.050 0.000 2.093 446 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 446 L C 2.201 179.149 176.870 0.129 0.000 1.085 446 L CA 0.984 55.867 54.840 0.073 0.000 0.755 446 L CB -0.288 41.804 42.059 0.055 0.000 0.904 446 L HN 0.148 nan 8.230 nan 0.000 0.435 447 E N 0.269 120.527 120.200 0.098 0.000 2.031 447 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 447 E C 2.369 179.063 176.600 0.156 0.000 0.994 447 E CA 1.089 57.599 56.400 0.184 0.000 0.800 447 E CB -0.115 29.595 29.700 0.017 0.000 0.752 447 E HN 0.374 nan 8.360 nan 0.000 0.447 448 L N 0.546 121.694 121.223 -0.124 0.000 1.990 448 L HA -0.298 4.041 4.340 -0.002 0.000 0.213 448 L C 2.591 179.514 176.870 0.089 0.000 1.072 448 L CA 1.291 56.061 54.840 -0.118 0.000 0.755 448 L CB -0.551 41.356 42.059 -0.254 0.000 0.889 448 L HN 0.204 nan 8.230 nan 0.000 0.432 449 A N -0.234 122.651 122.820 0.109 0.000 1.873 449 A HA -0.321 3.998 4.320 -0.002 0.000 0.218 449 A C 2.152 179.917 177.584 0.301 0.000 1.193 449 A CA 2.135 54.281 52.037 0.180 0.000 0.629 449 A CB -1.032 18.046 19.000 0.130 0.000 0.826 449 A HN 0.428 nan 8.150 nan 0.000 0.447 450 F N 0.714 120.748 119.950 0.141 0.000 2.095 450 F HA -0.196 4.328 4.527 -0.005 0.000 0.298 450 F C 2.440 178.320 175.800 0.134 0.000 1.104 450 F CA 2.026 60.102 58.000 0.126 0.000 1.232 450 F CB -0.874 38.204 39.000 0.131 0.000 0.987 450 F HN 0.460 nan 8.300 nan 0.000 0.475 451 H N -2.524 116.519 119.070 -0.045 0.000 2.462 451 H HA -0.133 4.425 4.556 0.002 0.000 0.292 451 H C 2.040 177.315 175.328 -0.088 0.000 1.049 451 H CA 1.265 57.199 56.048 -0.191 0.000 1.334 451 H CB -0.394 29.301 29.762 -0.113 0.000 1.404 451 H HN 0.420 nan 8.280 nan 0.000 0.544 452 H N 0.343 119.446 119.070 0.055 0.000 2.357 452 H HA -0.128 4.427 4.556 -0.002 0.000 0.301 452 H C 2.414 177.734 175.328 -0.013 0.000 1.082 452 H CA 1.670 57.722 56.048 0.007 0.000 1.342 452 H CB -0.278 29.494 29.762 0.017 0.000 1.389 452 H HN 0.333 nan 8.280 nan 0.000 0.511 453 H N 0.328 119.286 119.070 -0.186 0.000 2.357 453 H HA -0.075 4.480 4.556 -0.002 0.000 0.301 453 H C 2.225 177.399 175.328 -0.257 0.000 1.082 453 H CA 1.531 57.434 56.048 -0.242 0.000 1.342 453 H CB 0.006 29.740 29.762 -0.046 0.000 1.389 453 H HN 0.388 nan 8.280 nan 0.000 0.511 454 L N -0.099 120.981 121.223 -0.239 0.000 2.042 454 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 454 L C 3.257 179.936 176.870 -0.319 0.000 1.076 454 L CA 1.228 55.883 54.840 -0.308 0.000 0.749 454 L CB -0.625 41.185 42.059 -0.414 0.000 0.893 454 L HN 0.392 nan 8.230 nan 0.000 0.432 455 C N 0.407 119.532 119.300 -0.291 0.000 2.436 455 C HA -0.187 4.272 4.460 -0.002 0.000 0.277 455 C C 2.894 177.625 174.990 -0.432 0.000 1.241 455 C CA 1.066 59.922 59.018 -0.271 0.000 1.721 455 C CB -0.525 27.120 27.740 -0.158 0.000 2.043 455 C HN 0.411 nan 8.230 nan 0.000 0.472 456 K N -0.349 119.744 120.400 -0.511 0.000 2.211 456 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 456 K C 1.631 177.837 176.600 -0.657 0.000 1.047 456 K CA 1.961 57.915 56.287 -0.554 0.000 0.935 456 K CB -0.083 32.074 32.500 -0.573 0.000 0.728 456 K HN 0.806 nan 8.250 nan 0.000 0.452 457 T N -2.745 111.438 114.554 -0.619 0.000 3.069 457 T HA 0.063 4.412 4.350 -0.002 0.000 0.252 457 T C -0.270 174.263 174.700 -0.279 0.000 1.053 457 T CA -0.380 61.461 62.100 -0.431 0.000 0.964 457 T CB -0.017 68.620 68.868 -0.384 0.000 1.005 457 T HN 0.251 nan 8.240 nan 0.000 0.532 458 H N 1.084 120.061 119.070 -0.156 0.000 2.882 458 H HA -0.096 4.459 4.556 -0.001 0.000 0.314 458 H C 0.237 175.504 175.328 -0.102 0.000 1.270 458 H CA 0.595 56.576 56.048 -0.111 0.000 1.165 458 H CB -1.749 27.961 29.762 -0.086 0.000 1.436 458 H HN 0.481 nan 8.280 nan 0.000 0.431 459 R N 0.240 120.687 120.500 -0.089 0.000 2.616 459 R HA 0.088 4.427 4.340 -0.002 0.000 0.427 459 R C 1.148 177.375 176.300 -0.121 0.000 1.030 459 R CA -0.116 55.936 56.100 -0.080 0.000 1.133 459 R CB 0.543 30.797 30.300 -0.077 0.000 1.444 459 R HN 0.371 nan 8.270 nan 0.000 0.578 460 Q N 0.293 120.019 119.800 -0.123 0.000 2.369 460 Q HA -0.072 4.267 4.340 -0.002 0.000 0.206 460 Q C 1.736 177.678 176.000 -0.097 0.000 0.963 460 Q CA 1.555 57.275 55.803 -0.138 0.000 0.894 460 Q CB 0.192 28.869 28.738 -0.103 0.000 0.965 460 Q HN 0.250 nan 8.270 nan 0.000 0.475 461 S N 1.010 116.670 115.700 -0.066 0.000 2.440 461 S HA -0.191 4.278 4.470 -0.002 0.000 0.238 461 S C 1.933 176.496 174.600 -0.061 0.000 1.010 461 S CA 1.286 59.456 58.200 -0.050 0.000 0.972 461 S CB -0.696 62.483 63.200 -0.034 0.000 0.774 461 S HN 0.614 nan 8.310 nan 0.000 0.501 462 I N -1.365 119.156 120.570 -0.081 0.000 2.876 462 I HA 0.130 4.299 4.170 -0.002 0.000 0.264 462 I C 2.086 178.148 176.117 -0.092 0.000 1.204 462 I CA 0.460 61.704 61.300 -0.094 0.000 1.485 462 I CB -0.437 37.509 38.000 -0.090 0.000 1.103 462 I HN 0.141 nan 8.210 nan 0.000 0.446 463 L N 1.734 122.894 121.223 -0.105 0.000 2.089 463 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 463 L C 2.934 179.793 176.870 -0.017 0.000 1.079 463 L CA 1.739 56.533 54.840 -0.078 0.000 0.758 463 L CB -0.703 41.295 42.059 -0.101 0.000 0.891 463 L HN 0.481 nan 8.230 nan 0.000 0.433 464 A N -0.762 122.045 122.820 -0.023 0.000 2.067 464 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 464 A C 2.130 179.704 177.584 -0.018 0.000 1.156 464 A CA 1.048 53.082 52.037 -0.006 0.000 0.683 464 A CB -0.118 18.878 19.000 -0.006 0.000 0.808 464 A HN 0.217 nan 8.150 nan 0.000 0.455 465 K N -0.449 119.922 120.400 -0.049 0.000 2.361 465 K HA 0.296 4.615 4.320 -0.002 0.000 0.196 465 K C 0.304 176.848 176.600 -0.094 0.000 1.039 465 K CA -0.107 56.135 56.287 -0.076 0.000 1.001 465 K CB -0.206 32.226 32.500 -0.113 0.000 0.795 465 K HN 0.435 nan 8.250 nan 0.000 0.495 466 L N 3.158 124.336 121.223 -0.075 0.000 2.516 466 L HA 0.006 4.345 4.340 -0.002 0.000 0.288 466 L C -1.800 175.082 176.870 0.020 0.000 1.246 466 L CA -1.349 53.453 54.840 -0.063 0.000 0.844 466 L CB -0.161 41.907 42.059 0.016 0.000 1.106 466 L HN 0.081 nan 8.230 nan 0.000 0.509 467 P HA 0.081 nan 4.420 nan 0.000 0.268 467 P C -2.160 175.251 177.300 0.186 0.000 1.204 467 P CA -1.127 62.075 63.100 0.169 0.000 0.768 467 P CB 0.194 32.118 31.700 0.374 0.000 0.842 468 P HA -0.167 nan 4.420 nan 0.000 0.214 468 P C -0.190 177.184 177.300 0.123 0.000 1.169 468 P CA 1.395 64.564 63.100 0.115 0.000 0.908 468 P CB -0.132 31.622 31.700 0.090 0.000 0.791 469 K N -3.242 117.228 120.400 0.118 0.000 6.984 469 K HA -0.110 4.209 4.320 -0.002 0.000 0.664 469 K C 1.004 177.648 176.600 0.072 0.000 2.558 469 K CA 0.103 56.444 56.287 0.089 0.000 1.934 469 K CB -1.044 31.516 32.500 0.099 0.000 2.338 469 K HN 0.149 nan 8.250 nan 0.000 0.216 470 G N 2.825 111.659 108.800 0.056 0.000 2.806 470 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.214 470 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.214 470 G C 1.001 175.914 174.900 0.022 0.000 1.331 470 G CA 2.234 47.358 45.100 0.040 0.000 0.807 470 G HN 1.123 nan 8.290 nan 0.000 0.644 471 K N -1.468 118.937 120.400 0.008 0.000 10.660 471 K HA -0.290 4.029 4.320 -0.002 0.000 0.523 471 K C 1.984 178.499 176.600 -0.142 0.000 0.379 471 K CA 2.327 58.601 56.287 -0.022 0.000 1.947 471 K CB -1.760 30.769 32.500 0.048 0.000 0.758 471 K HN 0.290 nan 8.250 nan 0.000 1.189 472 L N 0.203 121.327 121.223 -0.166 0.000 2.083 472 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 472 L C 2.744 179.538 176.870 -0.128 0.000 1.083 472 L CA 1.939 56.630 54.840 -0.248 0.000 0.752 472 L CB -0.333 41.628 42.059 -0.163 0.000 0.899 472 L HN 0.355 nan 8.230 nan 0.000 0.433 473 R N -0.773 119.695 120.500 -0.053 0.000 2.081 473 R HA -0.193 4.146 4.340 -0.002 0.000 0.235 473 R C 2.586 178.879 176.300 -0.013 0.000 1.131 473 R CA 1.702 57.794 56.100 -0.012 0.000 0.960 473 R CB -0.218 30.090 30.300 0.013 0.000 0.856 473 R HN 0.225 nan 8.270 nan 0.000 0.436 474 S N 0.210 115.895 115.700 -0.026 0.000 2.353 474 S HA -0.126 4.343 4.470 -0.002 0.000 0.222 474 S C 1.889 176.475 174.600 -0.024 0.000 1.035 474 S CA 1.076 59.266 58.200 -0.017 0.000 1.025 474 S CB -0.225 62.965 63.200 -0.017 0.000 0.902 474 S HN 0.209 nan 8.310 nan 0.000 0.440 475 L N 1.654 122.832 121.223 -0.075 0.000 1.997 475 L HA -0.157 4.182 4.340 -0.002 0.000 0.216 475 L C 2.815 179.672 176.870 -0.022 0.000 1.074 475 L CA 1.678 56.466 54.840 -0.086 0.000 0.763 475 L CB -1.816 40.116 42.059 -0.212 0.000 0.890 475 L HN 0.481 nan 8.230 nan 0.000 0.434 476 C N -1.634 117.658 119.300 -0.013 0.000 2.435 476 C HA -0.086 4.373 4.460 -0.002 0.000 0.279 476 C C 2.901 177.950 174.990 0.098 0.000 1.321 476 C CA 0.885 59.945 59.018 0.071 0.000 1.752 476 C CB -0.885 26.902 27.740 0.077 0.000 1.959 476 C HN 0.538 nan 8.230 nan 0.000 0.500 477 S N 0.298 116.033 115.700 0.058 0.000 2.371 477 S HA -0.169 4.300 4.470 -0.002 0.000 0.224 477 S C 1.860 176.493 174.600 0.055 0.000 1.029 477 S CA 1.074 59.305 58.200 0.052 0.000 0.978 477 S CB -0.329 62.894 63.200 0.037 0.000 0.833 477 S HN 0.685 nan 8.310 nan 0.000 0.466 478 Q N 0.342 120.177 119.800 0.058 0.000 2.096 478 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 478 Q C 2.118 178.192 176.000 0.123 0.000 0.982 478 Q CA 1.593 57.440 55.803 0.075 0.000 0.850 478 Q CB -0.347 28.425 28.738 0.056 0.000 0.901 478 Q HN 0.724 nan 8.270 nan 0.000 0.422 479 H N -0.061 119.025 119.070 0.026 0.000 2.290 479 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 479 H C 1.996 177.392 175.328 0.115 0.000 1.087 479 H CA 1.671 57.740 56.048 0.035 0.000 1.291 479 H CB 0.085 29.788 29.762 -0.099 0.000 1.369 479 H HN 0.090 nan 8.280 nan 0.000 0.492 480 V N 1.423 121.216 119.914 -0.203 0.000 2.343 480 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 480 V C 2.372 178.451 176.094 -0.025 0.000 1.051 480 V CA 2.192 64.392 62.300 -0.167 0.000 1.036 480 V CB -0.548 31.255 31.823 -0.035 0.000 0.654 480 V HN 0.469 nan 8.190 nan 0.000 0.451 481 E N -0.533 119.682 120.200 0.025 0.000 2.097 481 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 481 E C 2.531 179.180 176.600 0.081 0.000 1.000 481 E CA 1.121 57.550 56.400 0.048 0.000 0.804 481 E CB -0.129 29.603 29.700 0.053 0.000 0.740 481 E HN 0.366 nan 8.360 nan 0.000 0.454 482 R N 0.266 120.856 120.500 0.149 0.000 2.073 482 R HA -0.063 4.276 4.340 -0.002 0.000 0.229 482 R C 2.424 178.835 176.300 0.185 0.000 1.120 482 R CA 0.496 56.755 56.100 0.264 0.000 0.967 482 R CB -0.861 29.700 30.300 0.435 0.000 0.862 482 R HN 0.191 nan 8.270 nan 0.000 0.436 483 L N 1.786 123.104 121.223 0.158 0.000 2.021 483 L HA -0.244 4.095 4.340 -0.002 0.000 0.215 483 L C 2.258 179.108 176.870 -0.033 0.000 1.074 483 L CA 1.924 56.731 54.840 -0.055 0.000 0.760 483 L CB -0.694 41.418 42.059 0.087 0.000 0.889 483 L HN 0.148 nan 8.230 nan 0.000 0.433 484 Q N -0.754 119.053 119.800 0.012 0.000 2.050 484 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 484 Q C 2.229 178.234 176.000 0.009 0.000 0.980 484 Q CA 2.431 58.240 55.803 0.010 0.000 0.840 484 Q CB -0.203 28.542 28.738 0.012 0.000 0.898 484 Q HN 0.651 nan 8.270 nan 0.000 0.424 485 I N -0.221 120.363 120.570 0.024 0.000 2.163 485 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 485 I C 2.057 178.193 176.117 0.032 0.000 1.085 485 I CA 1.255 62.578 61.300 0.038 0.000 1.347 485 I CB -0.344 37.700 38.000 0.073 0.000 1.044 485 I HN 0.255 nan 8.210 nan 0.000 0.408 486 F N 1.414 121.245 119.950 -0.199 0.000 2.171 486 F HA -0.284 4.242 4.527 -0.002 0.000 0.300 486 F C 2.644 178.315 175.800 -0.214 0.000 1.090 486 F CA 1.987 59.796 58.000 -0.318 0.000 1.293 486 F CB -0.375 38.038 39.000 -0.979 0.000 1.013 486 F HN 0.050 nan 8.300 nan 0.000 0.486 487 Q N -1.106 118.539 119.800 -0.259 0.000 2.167 487 Q HA -0.284 4.055 4.340 -0.002 0.000 0.202 487 Q C 2.129 177.980 176.000 -0.250 0.000 0.970 487 Q CA 1.825 57.451 55.803 -0.295 0.000 0.855 487 Q CB -0.413 28.246 28.738 -0.132 0.000 0.911 487 Q HN 0.685 nan 8.270 nan 0.000 0.438 488 H N -0.318 118.616 119.070 -0.227 0.000 2.389 488 H HA -0.050 4.505 4.556 -0.002 0.000 0.299 488 H C 1.625 176.803 175.328 -0.250 0.000 1.081 488 H CA 1.742 57.677 56.048 -0.188 0.000 1.345 488 H CB 0.093 29.783 29.762 -0.121 0.000 1.393 488 H HN 0.249 nan 8.280 nan 0.000 0.520 489 L N -1.100 119.964 121.223 -0.265 0.000 2.095 489 L HA -0.038 4.301 4.340 -0.002 0.000 0.204 489 L C 0.761 177.190 176.870 -0.735 0.000 1.080 489 L CA 0.829 55.422 54.840 -0.411 0.000 0.759 489 L CB -0.027 41.893 42.059 -0.231 0.000 0.914 489 L HN 0.384 nan 8.230 nan 0.000 0.439 490 H N -0.051 118.620 119.070 -0.665 0.000 2.355 490 H HA 0.196 4.751 4.556 -0.002 0.000 0.232 490 H C -1.675 173.304 175.328 -0.582 0.000 1.422 490 H CA -1.336 54.311 56.048 -0.668 0.000 1.261 490 H CB 0.646 29.882 29.762 -0.877 0.000 1.595 490 H HN 0.106 nan 8.280 nan 0.000 0.529 491 P HA -0.110 nan 4.420 nan 0.000 0.220 491 P C 1.458 178.624 177.300 -0.225 0.000 1.148 491 P CA 0.775 63.702 63.100 -0.288 0.000 0.803 491 P CB 0.526 32.075 31.700 -0.251 0.000 0.782 492 I N -1.059 119.384 120.570 -0.211 0.000 2.716 492 I HA -0.070 4.099 4.170 -0.002 0.000 0.259 492 I C 2.538 178.579 176.117 -0.128 0.000 1.172 492 I CA 0.515 61.722 61.300 -0.156 0.000 1.478 492 I CB -1.514 36.395 38.000 -0.152 0.000 1.104 492 I HN -0.162 nan 8.210 nan 0.000 0.439 493 V N 1.100 120.924 119.914 -0.150 0.000 2.287 493 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 493 V C 2.725 178.839 176.094 0.034 0.000 1.053 493 V CA 1.602 63.898 62.300 -0.007 0.000 1.027 493 V CB -0.569 31.340 31.823 0.143 0.000 0.646 493 V HN 0.182 nan 8.190 nan 0.000 0.447 494 V N -0.516 119.249 119.914 -0.248 0.000 2.255 494 V HA -0.359 3.760 4.120 -0.002 0.000 0.247 494 V C 2.425 178.464 176.094 -0.092 0.000 1.051 494 V CA 2.338 64.343 62.300 -0.492 0.000 1.018 494 V CB -0.856 30.644 31.823 -0.538 0.000 0.641 494 V HN 0.558 nan 8.190 nan 0.000 0.445 495 Q N -0.233 119.527 119.800 -0.067 0.000 2.061 495 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 495 Q C 2.336 178.368 176.000 0.053 0.000 0.984 495 Q CA 2.038 57.841 55.803 0.001 0.000 0.846 495 Q CB -0.390 28.331 28.738 -0.028 0.000 0.902 495 Q HN 0.690 nan 8.270 nan 0.000 0.421 496 A N -0.125 122.724 122.820 0.050 0.000 1.935 496 A HA 0.233 4.552 4.320 -0.002 0.000 0.214 496 A C 1.769 179.438 177.584 0.140 0.000 1.178 496 A CA 1.181 53.262 52.037 0.073 0.000 0.640 496 A CB 0.094 19.114 19.000 0.034 0.000 0.825 496 A HN 0.320 nan 8.150 nan 0.000 0.447 497 A N -2.047 120.911 122.820 0.230 0.000 2.585 497 A HA 0.590 4.909 4.320 -0.002 0.000 0.266 497 A C -0.301 177.554 177.584 0.451 0.000 1.178 497 A CA -0.363 51.858 52.037 0.307 0.000 0.966 497 A CB 0.212 19.414 19.000 0.337 0.000 1.170 497 A HN 0.185 nan 8.150 nan 0.000 0.558 498 F N 0.972 121.013 119.950 0.152 0.000 2.399 498 F HA 0.513 5.038 4.527 -0.002 0.000 0.334 498 F C -2.316 173.577 175.800 0.155 0.000 1.097 498 F CA -2.953 55.132 58.000 0.142 0.000 1.076 498 F CB 0.900 40.020 39.000 0.201 0.000 1.162 498 F HN -0.057 nan 8.300 nan 0.000 0.495 499 P HA 0.091 nan 4.420 nan 0.000 0.268 499 P C -2.108 175.372 177.300 0.299 0.000 1.205 499 P CA -0.833 62.410 63.100 0.239 0.000 0.771 499 P CB 0.322 32.143 31.700 0.203 0.000 0.858 500 P HA -0.217 nan 4.420 nan 0.000 0.216 500 P C 1.458 178.866 177.300 0.180 0.000 1.157 500 P CA 1.032 64.241 63.100 0.183 0.000 0.880 500 P CB -0.180 31.594 31.700 0.124 0.000 0.791 501 L N -1.777 119.550 121.223 0.173 0.000 2.083 501 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 501 L C 2.339 179.302 176.870 0.155 0.000 1.083 501 L CA 1.745 56.663 54.840 0.131 0.000 0.752 501 L CB -1.600 40.533 42.059 0.124 0.000 0.899 501 L HN -0.036 nan 8.230 nan 0.000 0.433 502 Y N 0.202 120.606 120.300 0.173 0.000 2.163 502 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 502 Y C 2.443 178.531 175.900 0.312 0.000 1.136 502 Y CA 1.949 60.240 58.100 0.319 0.000 1.147 502 Y CB -0.034 38.677 38.460 0.418 0.000 0.987 502 Y HN 0.151 nan 8.280 nan 0.000 0.509 503 K N 0.118 120.796 120.400 0.464 0.000 2.147 503 K HA -0.223 4.096 4.320 -0.002 0.000 0.205 503 K C 2.085 178.740 176.600 0.092 0.000 1.049 503 K CA 1.566 58.035 56.287 0.304 0.000 0.936 503 K CB -0.160 32.514 32.500 0.288 0.000 0.722 503 K HN 0.474 nan 8.250 nan 0.000 0.446 504 E N 1.162 121.384 120.200 0.037 0.000 2.047 504 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 504 E C 1.937 178.439 176.600 -0.164 0.000 0.987 504 E CA 0.869 57.246 56.400 -0.039 0.000 0.799 504 E CB 0.078 29.763 29.700 -0.024 0.000 0.752 504 E HN 0.218 nan 8.360 nan 0.000 0.449 505 L N -0.746 120.252 121.223 -0.375 0.000 2.072 505 L HA -0.077 4.262 4.340 -0.002 0.000 0.205 505 L C 1.641 178.088 176.870 -0.704 0.000 1.079 505 L CA 1.014 55.411 54.840 -0.739 0.000 0.752 505 L CB -0.110 41.085 42.059 -1.440 0.000 0.906 505 L HN 0.184 nan 8.230 nan 0.000 0.436 506 F N -2.408 117.455 119.950 -0.144 0.000 2.706 506 F HA 0.239 4.764 4.527 -0.002 0.000 0.313 506 F C 1.254 176.994 175.800 -0.100 0.000 1.096 506 F CA -0.338 57.552 58.000 -0.183 0.000 1.219 506 F CB 0.350 39.110 39.000 -0.399 0.000 1.051 506 F HN -0.174 nan 8.300 nan 0.000 0.568 507 S N 0.000 115.748 115.700 0.080 0.000 2.498 507 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 507 S CA 0.000 58.250 58.200 0.084 0.000 1.107 507 S CB 0.000 63.267 63.200 0.111 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517