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 2g2f_1_A DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGG QYGEVYEGVW KKYSLTVAVK TLKEDTMEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVNAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGLSRLMTGD TYTAPAGAKF PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMFQESS ISDEV 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.948 175.900 0.080 0.000 1.272 232 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 232 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 233 D N 3.966 123.952 120.400 -0.690 0.000 2.746 233 D HA 0.157 4.826 4.640 0.048 0.000 0.211 233 D C -0.495 175.506 176.300 -0.499 0.000 1.242 233 D CA -0.184 53.542 54.000 -0.456 0.000 0.790 233 D CB 1.566 42.331 40.800 -0.057 0.000 1.744 233 D HN 0.756 nan 8.370 nan 0.000 0.520 234 K N 1.324 121.453 120.400 -0.451 0.000 2.504 234 K HA -0.006 4.343 4.320 0.048 0.000 0.195 234 K C 0.837 177.232 176.600 -0.342 0.000 1.036 234 K CA 0.571 56.622 56.287 -0.393 0.000 0.984 234 K CB 0.064 32.319 32.500 -0.408 0.000 0.788 234 K HN 0.297 nan 8.250 nan 0.000 0.488 235 W N 1.937 123.194 121.300 -0.071 0.000 2.942 235 W HA 0.209 4.897 4.660 0.047 0.000 0.263 235 W C 0.182 176.701 176.519 0.000 0.000 1.296 235 W CA -0.553 56.783 57.345 -0.015 0.000 1.504 235 W CB 0.325 29.769 29.460 -0.027 0.000 1.096 235 W HN -0.100 nan 8.180 nan 0.000 0.639 236 E N 1.333 121.627 120.200 0.156 0.000 2.366 236 E HA 0.124 4.503 4.350 0.048 0.000 0.266 236 E C -0.279 176.394 176.600 0.123 0.000 1.015 236 E CA 0.708 57.182 56.400 0.123 0.000 0.906 236 E CB 0.439 30.186 29.700 0.079 0.000 0.979 236 E HN 0.102 nan 8.360 nan 0.000 0.443 237 M N 2.105 121.780 119.600 0.124 0.000 2.395 237 M HA 0.205 4.714 4.480 0.048 0.000 0.307 237 M C 0.067 176.431 176.300 0.107 0.000 1.091 237 M CA -0.569 54.811 55.300 0.133 0.000 0.919 237 M CB 2.415 35.074 32.600 0.098 0.000 1.662 237 M HN 0.287 nan 8.290 nan 0.000 0.440 238 E N 2.417 122.684 120.200 0.111 0.000 2.384 238 E HA 0.035 4.413 4.350 0.048 0.000 0.266 238 E C 0.876 177.519 176.600 0.070 0.000 1.012 238 E CA 0.064 56.510 56.400 0.077 0.000 0.901 238 E CB 0.923 30.667 29.700 0.074 0.000 0.967 238 E HN 0.607 nan 8.360 nan 0.000 0.435 239 R N 2.584 123.098 120.500 0.024 0.000 2.185 239 R HA -0.182 4.187 4.340 0.048 0.000 0.247 239 R C 1.487 177.831 176.300 0.073 0.000 1.159 239 R CA 2.002 58.114 56.100 0.019 0.000 0.988 239 R CB -0.105 30.133 30.300 -0.104 0.000 0.871 239 R HN 0.535 nan 8.270 nan 0.000 0.458 240 T N 0.980 115.569 114.554 0.058 0.000 2.915 240 T HA -0.081 4.298 4.350 0.048 0.000 0.269 240 T C 0.760 175.519 174.700 0.097 0.000 1.071 240 T CA 1.373 63.511 62.100 0.064 0.000 1.132 240 T CB -0.162 68.734 68.868 0.047 0.000 0.878 240 T HN 0.395 nan 8.240 nan 0.000 0.479 241 D N 0.212 120.696 120.400 0.140 0.000 2.310 241 D HA 0.035 4.704 4.640 0.048 0.000 0.212 241 D C 0.336 176.776 176.300 0.232 0.000 0.965 241 D CA 0.566 54.706 54.000 0.233 0.000 0.879 241 D CB 0.140 41.170 40.800 0.382 0.000 0.921 241 D HN 0.334 nan 8.370 nan 0.000 0.510 242 I N 0.103 120.739 120.570 0.110 0.000 2.530 242 I HA 0.172 4.371 4.170 0.048 0.000 0.297 242 I C -0.132 176.001 176.117 0.027 0.000 1.011 242 I CA -0.314 61.013 61.300 0.044 0.000 1.107 242 I CB 2.327 40.282 38.000 -0.076 0.000 1.285 242 I HN -0.366 nan 8.210 nan 0.000 0.436 243 T N 6.211 120.764 114.554 -0.001 0.000 2.863 243 T HA 0.525 4.903 4.350 0.048 0.000 0.285 243 T C -0.338 174.312 174.700 -0.082 0.000 1.009 243 T CA -0.704 61.377 62.100 -0.031 0.000 0.989 243 T CB 1.305 70.163 68.868 -0.017 0.000 1.004 243 T HN 0.216 nan 8.240 nan 0.000 0.455 244 M N 2.943 122.473 119.600 -0.116 0.000 2.180 244 M HA 0.383 4.892 4.480 0.048 0.000 0.358 244 M C 0.971 177.212 176.300 -0.099 0.000 1.233 244 M CA -0.195 55.025 55.300 -0.134 0.000 1.114 244 M CB 1.178 33.625 32.600 -0.254 0.000 1.594 244 M HN 0.655 nan 8.290 nan 0.000 0.467 245 K N 1.658 121.992 120.400 -0.109 0.000 2.218 245 K HA 0.140 4.489 4.320 0.048 0.000 0.214 245 K C -0.042 176.299 176.600 -0.431 0.000 1.033 245 K CA 0.619 56.709 56.287 -0.328 0.000 0.949 245 K CB 0.607 32.866 32.500 -0.401 0.000 0.993 245 K HN 0.605 nan 8.250 nan 0.000 0.464 246 H N 0.217 119.337 119.070 0.083 0.000 2.851 246 H HA 0.213 4.800 4.556 0.052 0.000 0.372 246 H C -1.228 174.103 175.328 0.004 0.000 1.158 246 H CA -0.748 55.333 56.048 0.055 0.000 1.159 246 H CB 1.863 31.624 29.762 -0.002 0.000 1.757 246 H HN -0.005 nan 8.280 nan 0.000 0.546 247 K N 2.334 122.708 120.400 -0.044 0.000 2.234 247 K HA 0.256 4.604 4.320 0.048 0.000 0.282 247 K C 0.370 176.820 176.600 -0.250 0.000 1.039 247 K CA -0.338 55.608 56.287 -0.568 0.000 0.928 247 K CB 0.712 32.820 32.500 -0.655 0.000 1.039 247 K HN 0.481 nan 8.250 nan 0.000 0.470 248 L N 2.205 123.285 121.223 -0.238 0.000 2.115 248 L HA 0.281 4.649 4.340 0.048 0.000 0.200 248 L C 1.138 177.952 176.870 -0.093 0.000 1.094 248 L CA 0.589 55.379 54.840 -0.083 0.000 0.769 248 L CB -0.052 42.000 42.059 -0.012 0.000 0.931 248 L HN 0.829 nan 8.230 nan 0.000 0.455 249 G N -1.290 107.443 108.800 -0.112 0.000 2.718 249 G HA2 0.512 4.501 3.960 0.048 0.000 0.295 249 G HA3 0.512 4.501 3.960 0.048 0.000 0.295 249 G C -0.947 173.909 174.900 -0.074 0.000 1.421 249 G CA -0.061 44.996 45.100 -0.073 0.000 0.902 249 G HN 0.201 nan 8.290 nan 0.000 0.501 250 G N -1.279 107.495 108.800 -0.043 0.000 2.588 250 G HA2 0.737 4.726 3.960 0.048 0.000 0.281 250 G HA3 0.737 4.726 3.960 0.048 0.000 0.281 250 G C 0.178 175.087 174.900 0.015 0.000 1.236 250 G CA -0.045 45.044 45.100 -0.018 0.000 0.969 250 G HN 1.502 nan 8.290 nan 0.000 0.504 251 G N -1.924 106.898 108.800 0.036 0.000 2.755 251 G HA2 0.406 4.395 3.960 0.048 0.000 0.297 251 G HA3 0.406 4.395 3.960 0.048 0.000 0.297 251 G C -0.113 174.817 174.900 0.050 0.000 1.441 251 G CA -0.581 44.570 45.100 0.085 0.000 0.964 251 G HN 0.479 nan 8.290 nan 0.000 0.540 252 Q N 0.075 119.881 119.800 0.010 0.000 2.518 252 Q HA 0.074 4.442 4.340 0.048 0.000 0.217 252 Q C -0.230 175.312 176.000 -0.764 0.000 0.974 252 Q CA 0.984 56.598 55.803 -0.316 0.000 0.971 252 Q CB -0.140 28.382 28.738 -0.360 0.000 0.988 252 Q HN 0.655 nan 8.270 nan 0.000 0.536 253 Y N -2.155 118.204 120.300 0.097 0.000 2.926 253 Y HA 0.338 4.916 4.550 0.047 0.000 0.279 253 Y C 0.386 176.370 175.900 0.140 0.000 1.035 253 Y CA -0.265 57.931 58.100 0.161 0.000 1.268 253 Y CB 1.401 40.021 38.460 0.267 0.000 1.392 253 Y HN -0.030 nan 8.280 nan 0.000 0.585 254 G N 1.228 110.124 108.800 0.160 0.000 3.088 254 G HA2 -0.008 3.981 3.960 0.048 0.000 0.620 254 G HA3 -0.008 3.981 3.960 0.048 0.000 0.620 254 G C -0.927 174.017 174.900 0.075 0.000 1.375 254 G CA -1.301 43.864 45.100 0.109 0.000 1.016 254 G HN 0.103 nan 8.290 nan 0.000 0.590 255 E N 0.065 120.315 120.200 0.083 0.000 2.415 255 E HA 0.355 4.734 4.350 0.048 0.000 0.262 255 E C 0.348 176.999 176.600 0.085 0.000 1.038 255 E CA -0.309 56.129 56.400 0.063 0.000 0.921 255 E CB 2.179 31.944 29.700 0.109 0.000 0.950 255 E HN 0.790 nan 8.360 nan 0.000 0.438 256 V N 3.426 123.332 119.914 -0.014 0.000 2.628 256 V HA 0.428 4.577 4.120 0.048 0.000 0.306 256 V C -1.608 174.455 176.094 -0.050 0.000 1.045 256 V CA -0.483 61.830 62.300 0.022 0.000 0.905 256 V CB 0.761 32.569 31.823 -0.025 0.000 0.997 256 V HN 0.577 nan 8.190 nan 0.000 0.436 257 Y N 2.990 123.277 120.300 -0.022 0.000 2.562 257 Y HA 0.524 5.103 4.550 0.049 0.000 0.343 257 Y C 0.118 176.042 175.900 0.041 0.000 1.025 257 Y CA -0.781 57.317 58.100 -0.003 0.000 1.082 257 Y CB 1.717 40.133 38.460 -0.073 0.000 1.264 257 Y HN 0.705 nan 8.280 nan 0.000 0.478 258 E N 1.043 121.368 120.200 0.208 0.000 2.146 258 E HA 0.604 4.983 4.350 0.048 0.000 0.282 258 E C -0.559 176.047 176.600 0.010 0.000 0.989 258 E CA -0.388 56.065 56.400 0.088 0.000 0.799 258 E CB 0.715 30.408 29.700 -0.012 0.000 1.088 258 E HN 0.832 nan 8.360 nan 0.000 0.397 259 G N 1.995 110.772 108.800 -0.038 0.000 3.015 259 G HA2 0.550 4.539 3.960 0.048 0.000 0.281 259 G HA3 0.550 4.539 3.960 0.048 0.000 0.281 259 G C -1.220 173.651 174.900 -0.048 0.000 1.386 259 G CA -0.646 44.415 45.100 -0.064 0.000 0.959 259 G HN 0.418 nan 8.290 nan 0.000 0.522 260 V N -0.392 119.514 119.914 -0.013 0.000 2.540 260 V HA 0.435 4.584 4.120 0.048 0.000 0.302 260 V C -1.208 174.992 176.094 0.177 0.000 1.035 260 V CA -0.784 61.553 62.300 0.062 0.000 0.873 260 V CB 2.121 33.963 31.823 0.032 0.000 0.992 260 V HN 0.680 nan 8.190 nan 0.000 0.428 261 W N 4.951 126.277 121.300 0.044 0.000 2.120 261 W HA 0.446 5.134 4.660 0.046 0.000 0.371 261 W C 1.095 177.672 176.519 0.097 0.000 0.865 261 W CA -1.712 55.692 57.345 0.099 0.000 1.529 261 W CB 0.234 29.795 29.460 0.168 0.000 1.623 261 W HN 0.744 nan 8.180 nan 0.000 0.325 262 K N 2.534 123.109 120.400 0.291 0.000 2.056 262 K HA -0.359 3.990 4.320 0.048 0.000 0.225 262 K C 1.871 178.455 176.600 -0.028 0.000 1.053 262 K CA 3.016 59.367 56.287 0.107 0.000 0.966 262 K CB -0.101 32.450 32.500 0.084 0.000 0.735 262 K HN 0.252 nan 8.250 nan 0.000 0.455 263 K N -0.287 120.021 120.400 -0.154 0.000 2.097 263 K HA -0.237 4.112 4.320 0.048 0.000 0.214 263 K C 1.903 178.145 176.600 -0.596 0.000 1.052 263 K CA 2.300 58.299 56.287 -0.480 0.000 0.932 263 K CB -0.371 31.618 32.500 -0.852 0.000 0.716 263 K HN 0.358 nan 8.250 nan 0.000 0.455 264 Y N -0.242 119.899 120.300 -0.265 0.000 2.467 264 Y HA 0.212 4.791 4.550 0.048 0.000 0.250 264 Y C 0.369 176.219 175.900 -0.084 0.000 1.155 264 Y CA -0.377 57.602 58.100 -0.202 0.000 1.249 264 Y CB 0.569 38.852 38.460 -0.296 0.000 1.146 264 Y HN -0.121 nan 8.280 nan 0.000 0.524 265 S N 1.296 117.041 115.700 0.076 0.000 3.614 265 S HA -0.175 4.324 4.470 0.048 0.000 0.360 265 S C -0.284 174.374 174.600 0.097 0.000 1.023 265 S CA 0.274 58.515 58.200 0.068 0.000 1.114 265 S CB -1.379 61.839 63.200 0.030 0.000 0.907 265 S HN 0.388 nan 8.310 nan 0.000 0.470 266 L N 1.770 123.091 121.223 0.164 0.000 2.307 266 L HA 0.422 4.791 4.340 0.048 0.000 0.284 266 L C 0.289 177.246 176.870 0.146 0.000 1.023 266 L CA -0.152 54.783 54.840 0.160 0.000 0.810 266 L CB 1.620 43.801 42.059 0.204 0.000 1.231 266 L HN 0.177 nan 8.230 nan 0.000 0.423 267 T N 4.700 119.290 114.554 0.060 0.000 2.794 267 T HA 0.415 4.793 4.350 0.048 0.000 0.296 267 T C 0.193 174.922 174.700 0.048 0.000 0.949 267 T CA -0.253 61.827 62.100 -0.033 0.000 1.101 267 T CB 0.932 69.683 68.868 -0.195 0.000 0.905 267 T HN 0.517 nan 8.240 nan 0.000 0.516 268 V N 0.423 120.368 119.914 0.052 0.000 3.164 268 V HA 1.029 5.178 4.120 0.048 0.000 0.313 268 V C -0.463 175.740 176.094 0.181 0.000 1.188 268 V CA -1.649 60.731 62.300 0.134 0.000 1.058 268 V CB 1.646 33.513 31.823 0.075 0.000 1.110 268 V HN 0.899 nan 8.190 nan 0.000 0.453 269 A N 0.700 123.634 122.820 0.190 0.000 2.318 269 A HA 0.833 5.182 4.320 0.048 0.000 0.324 269 A C -0.709 176.894 177.584 0.032 0.000 1.170 269 A CA -0.631 51.519 52.037 0.189 0.000 0.810 269 A CB 1.317 20.406 19.000 0.148 0.000 1.198 269 A HN 1.270 nan 8.150 nan 0.000 0.484 270 V N 2.848 122.769 119.914 0.011 0.000 2.384 270 V HA 0.373 4.522 4.120 0.048 0.000 0.287 270 V C -0.045 176.023 176.094 -0.043 0.000 1.020 270 V CA -0.723 61.515 62.300 -0.105 0.000 0.850 270 V CB 1.377 33.025 31.823 -0.292 0.000 0.987 270 V HN 0.884 nan 8.190 nan 0.000 0.436 271 K N 3.541 123.910 120.400 -0.051 0.000 2.248 271 K HA 0.613 4.962 4.320 0.048 0.000 0.281 271 K C -0.169 176.509 176.600 0.128 0.000 1.054 271 K CA 0.151 56.423 56.287 -0.025 0.000 0.903 271 K CB 1.032 33.425 32.500 -0.178 0.000 1.077 271 K HN 0.794 nan 8.250 nan 0.000 0.474 272 T N 3.834 118.474 114.554 0.143 0.000 2.940 272 T HA 0.661 5.040 4.350 0.048 0.000 0.288 272 T C -1.150 173.607 174.700 0.095 0.000 1.045 272 T CA -0.831 61.379 62.100 0.183 0.000 1.018 272 T CB 0.963 69.918 68.868 0.145 0.000 1.151 272 T HN 0.587 nan 8.240 nan 0.000 0.529 273 L N 0.994 122.196 121.223 -0.035 0.000 2.710 273 L HA 0.512 4.881 4.340 0.048 0.000 0.262 273 L C -0.879 175.922 176.870 -0.114 0.000 0.940 273 L CA -0.622 54.141 54.840 -0.129 0.000 0.944 273 L CB 1.242 43.048 42.059 -0.422 0.000 1.348 273 L HN 0.521 nan 8.230 nan 0.000 0.425 274 K N 2.090 122.459 120.400 -0.052 0.000 2.617 274 K HA 0.298 4.647 4.320 0.048 0.000 0.298 274 K C -0.086 176.490 176.600 -0.039 0.000 0.984 274 K CA -0.657 55.599 56.287 -0.052 0.000 1.299 274 K CB 0.381 32.864 32.500 -0.028 0.000 1.608 274 K HN 0.588 nan 8.250 nan 0.000 0.730 275 E N 1.585 121.768 120.200 -0.029 0.000 2.322 275 E HA -0.071 4.308 4.350 0.048 0.000 0.195 275 E C -0.240 176.352 176.600 -0.012 0.000 1.198 275 E CA -0.051 56.340 56.400 -0.015 0.000 1.132 275 E CB -0.137 29.554 29.700 -0.014 0.000 1.213 275 E HN 0.344 nan 8.360 nan 0.000 0.450 276 D N -0.362 120.029 120.400 -0.014 0.000 1.713 276 D HA -0.134 4.535 4.640 0.048 0.000 0.264 276 D C 1.764 178.054 176.300 -0.017 0.000 1.070 276 D CA 2.057 56.049 54.000 -0.013 0.000 0.942 276 D CB 0.248 41.045 40.800 -0.004 0.000 1.352 276 D HN 0.170 nan 8.370 nan 0.000 0.457 277 T N -2.136 112.404 114.554 -0.025 0.000 2.755 277 T HA 0.072 4.451 4.350 0.048 0.000 0.251 277 T C 1.534 176.235 174.700 0.002 0.000 1.044 277 T CA 0.263 62.328 62.100 -0.058 0.000 1.154 277 T CB -0.321 68.441 68.868 -0.177 0.000 0.866 277 T HN 0.179 nan 8.240 nan 0.000 0.416 278 M N 2.242 121.892 119.600 0.082 0.000 2.103 278 M HA 0.316 4.825 4.480 0.048 0.000 0.291 278 M C 0.081 176.438 176.300 0.096 0.000 1.216 278 M CA -0.209 55.181 55.300 0.151 0.000 1.132 278 M CB 0.501 33.282 32.600 0.302 0.000 1.396 278 M HN 0.500 nan 8.290 nan 0.000 0.479 279 E N -0.472 119.789 120.200 0.102 0.000 2.171 279 E HA 0.352 4.731 4.350 0.048 0.000 0.271 279 E C 0.121 176.766 176.600 0.076 0.000 0.916 279 E CA -0.835 55.606 56.400 0.068 0.000 0.774 279 E CB 1.183 30.913 29.700 0.051 0.000 1.128 279 E HN 0.400 nan 8.360 nan 0.000 0.403 280 V N 2.781 122.723 119.914 0.047 0.000 2.243 280 V HA -0.423 3.726 4.120 0.048 0.000 0.258 280 V C 1.888 177.976 176.094 -0.010 0.000 1.073 280 V CA 2.556 64.854 62.300 -0.004 0.000 1.069 280 V CB -0.939 30.887 31.823 0.006 0.000 0.681 280 V HN 0.829 nan 8.190 nan 0.000 0.457 281 E N -0.561 119.636 120.200 -0.006 0.000 2.097 281 E HA -0.248 4.130 4.350 0.048 0.000 0.196 281 E C 2.139 178.740 176.600 0.002 0.000 1.000 281 E CA 1.640 58.031 56.400 -0.016 0.000 0.804 281 E CB -0.305 29.390 29.700 -0.008 0.000 0.740 281 E HN 0.702 nan 8.360 nan 0.000 0.454 282 E N -0.543 119.679 120.200 0.037 0.000 2.051 282 E HA -0.155 4.223 4.350 0.048 0.000 0.192 282 E C 1.684 178.312 176.600 0.048 0.000 0.991 282 E CA 0.949 57.367 56.400 0.028 0.000 0.799 282 E CB -0.362 29.372 29.700 0.056 0.000 0.748 282 E HN 0.308 nan 8.360 nan 0.000 0.449 283 F N 0.024 119.957 119.950 -0.030 0.000 2.095 283 F HA -0.199 4.356 4.527 0.047 0.000 0.298 283 F C 1.679 177.445 175.800 -0.057 0.000 1.104 283 F CA 1.099 59.110 58.000 0.018 0.000 1.232 283 F CB -0.166 38.857 39.000 0.039 0.000 0.987 283 F HN 0.087 nan 8.300 nan 0.000 0.475 284 L N 0.701 121.957 121.223 0.055 0.000 2.131 284 L HA -0.183 4.186 4.340 0.048 0.000 0.210 284 L C 2.374 179.163 176.870 -0.135 0.000 1.092 284 L CA 1.651 56.438 54.840 -0.087 0.000 0.759 284 L CB -1.211 40.773 42.059 -0.125 0.000 0.903 284 L HN 0.164 nan 8.230 nan 0.000 0.435 285 K N -0.459 119.870 120.400 -0.118 0.000 2.103 285 K HA -0.204 4.145 4.320 0.048 0.000 0.204 285 K C 2.062 178.544 176.600 -0.196 0.000 1.052 285 K CA 1.002 57.208 56.287 -0.134 0.000 0.945 285 K CB 0.200 32.635 32.500 -0.108 0.000 0.722 285 K HN 0.126 nan 8.250 nan 0.000 0.443 286 E N 0.868 120.912 120.200 -0.260 0.000 2.051 286 E HA -0.146 4.232 4.350 0.048 0.000 0.192 286 E C 1.650 178.058 176.600 -0.321 0.000 0.991 286 E CA 1.674 57.856 56.400 -0.364 0.000 0.799 286 E CB -0.287 29.083 29.700 -0.550 0.000 0.748 286 E HN 0.366 nan 8.360 nan 0.000 0.449 287 A N 0.926 123.552 122.820 -0.324 0.000 1.883 287 A HA -0.151 4.198 4.320 0.048 0.000 0.217 287 A C 2.485 179.897 177.584 -0.287 0.000 1.186 287 A CA 2.477 54.335 52.037 -0.298 0.000 0.624 287 A CB -1.223 17.614 19.000 -0.271 0.000 0.822 287 A HN 0.414 nan 8.150 nan 0.000 0.444 288 A N -0.671 122.011 122.820 -0.230 0.000 1.908 288 A HA -0.030 4.319 4.320 0.048 0.000 0.218 288 A C 2.231 179.689 177.584 -0.211 0.000 1.181 288 A CA 1.933 53.848 52.037 -0.203 0.000 0.627 288 A CB -0.930 17.991 19.000 -0.132 0.000 0.818 288 A HN 0.455 nan 8.150 nan 0.000 0.445 289 V N -0.318 119.480 119.914 -0.194 0.000 2.358 289 V HA -0.291 3.858 4.120 0.048 0.000 0.246 289 V C 2.581 178.514 176.094 -0.269 0.000 1.047 289 V CA 2.136 64.341 62.300 -0.158 0.000 1.035 289 V CB -0.745 30.995 31.823 -0.138 0.000 0.658 289 V HN 0.571 nan 8.190 nan 0.000 0.452 290 M N -0.441 118.964 119.600 -0.324 0.000 2.213 290 M HA -0.193 4.316 4.480 0.048 0.000 0.263 290 M C 2.108 178.134 176.300 -0.457 0.000 1.062 290 M CA 1.703 56.789 55.300 -0.356 0.000 1.105 290 M CB -0.445 31.972 32.600 -0.304 0.000 1.385 290 M HN 0.247 nan 8.290 nan 0.000 0.417 291 K N 0.169 120.208 120.400 -0.601 0.000 2.362 291 K HA -0.112 4.237 4.320 0.048 0.000 0.200 291 K C 1.218 177.573 176.600 -0.409 0.000 1.046 291 K CA 0.861 56.574 56.287 -0.957 0.000 0.952 291 K CB -0.071 31.751 32.500 -1.131 0.000 0.753 291 K HN 0.494 nan 8.250 nan 0.000 0.466 292 E N 0.881 120.949 120.200 -0.219 0.000 2.479 292 E HA 0.052 4.430 4.350 0.048 0.000 0.193 292 E C 0.416 177.024 176.600 0.014 0.000 1.049 292 E CA 0.041 56.425 56.400 -0.027 0.000 0.870 292 E CB 0.058 29.801 29.700 0.071 0.000 0.944 292 E HN 0.373 nan 8.360 nan 0.000 0.492 293 I N -1.443 119.073 120.570 -0.090 0.000 2.562 293 I HA 0.520 4.719 4.170 0.048 0.000 0.301 293 I C -0.528 175.609 176.117 0.033 0.000 1.003 293 I CA -1.077 60.218 61.300 -0.009 0.000 1.127 293 I CB 1.648 39.534 38.000 -0.191 0.000 1.304 293 I HN -0.298 nan 8.210 nan 0.000 0.446 294 K N 4.357 124.812 120.400 0.092 0.000 2.616 294 K HA 0.404 4.753 4.320 0.048 0.000 0.255 294 K C -1.867 174.648 176.600 -0.141 0.000 0.995 294 K CA -0.557 55.735 56.287 0.009 0.000 0.860 294 K CB 1.015 33.563 32.500 0.080 0.000 1.264 294 K HN 0.936 nan 8.250 nan 0.000 0.451 295 H N 4.900 123.755 119.070 -0.359 0.000 3.085 295 H HA 0.204 4.788 4.556 0.047 0.000 0.356 295 H C -2.371 172.785 175.328 -0.287 0.000 1.178 295 H CA -1.425 54.324 56.048 -0.498 0.000 1.214 295 H CB 2.437 31.598 29.762 -1.001 0.000 1.881 295 H HN 0.400 nan 8.280 nan 0.000 0.538 296 P HA -0.085 nan 4.420 nan 0.000 0.221 296 P C -0.022 177.193 177.300 -0.140 0.000 1.145 296 P CA 1.104 64.018 63.100 -0.309 0.000 0.795 296 P CB 0.358 31.857 31.700 -0.335 0.000 0.775 297 N N -0.884 117.851 118.700 0.060 0.000 2.273 297 N HA 0.244 5.013 4.740 0.048 0.000 0.231 297 N C -0.209 175.299 175.510 -0.004 0.000 1.134 297 N CA -0.077 53.008 53.050 0.057 0.000 0.856 297 N CB 0.254 38.782 38.487 0.069 0.000 1.068 297 N HN 0.112 nan 8.380 nan 0.000 0.510 298 L N 0.864 122.071 121.223 -0.026 0.000 2.356 298 L HA 0.465 4.833 4.340 0.048 0.000 0.277 298 L C -0.255 176.574 176.870 -0.070 0.000 0.996 298 L CA -1.140 53.651 54.840 -0.082 0.000 0.822 298 L CB 2.218 44.193 42.059 -0.139 0.000 1.256 298 L HN -0.140 nan 8.230 nan 0.000 0.413 299 V N 2.633 122.509 119.914 -0.063 0.000 2.644 299 V HA -0.120 4.029 4.120 0.048 0.000 0.305 299 V C 0.355 176.421 176.094 -0.046 0.000 1.053 299 V CA 0.254 62.523 62.300 -0.051 0.000 1.186 299 V CB 0.881 32.674 31.823 -0.049 0.000 0.895 299 V HN 0.728 nan 8.190 nan 0.000 0.490 300 Q N 4.045 123.832 119.800 -0.021 0.000 2.267 300 Q HA 0.426 4.795 4.340 0.048 0.000 0.255 300 Q C -0.838 175.180 176.000 0.030 0.000 0.923 300 Q CA -0.332 55.475 55.803 0.007 0.000 0.925 300 Q CB 1.396 30.154 28.738 0.032 0.000 1.195 300 Q HN 0.649 nan 8.270 nan 0.000 0.417 301 L N 4.816 126.058 121.223 0.032 0.000 2.380 301 L HA 0.219 4.588 4.340 0.048 0.000 0.273 301 L C -0.301 176.705 176.870 0.226 0.000 1.138 301 L CA 0.539 55.405 54.840 0.043 0.000 0.832 301 L CB 0.507 42.491 42.059 -0.125 0.000 1.124 301 L HN 0.986 nan 8.230 nan 0.000 0.454 302 L N 3.936 125.263 121.223 0.173 0.000 2.537 302 L HA 0.530 4.899 4.340 0.048 0.000 0.224 302 L C 0.824 177.821 176.870 0.212 0.000 1.065 302 L CA 0.362 55.326 54.840 0.207 0.000 0.860 302 L CB 0.203 42.312 42.059 0.084 0.000 1.086 302 L HN 0.822 nan 8.230 nan 0.000 0.482 303 G N -0.248 108.644 108.800 0.153 0.000 2.356 303 G HA2 0.461 4.450 3.960 0.048 0.000 0.294 303 G HA3 0.461 4.450 3.960 0.048 0.000 0.294 303 G C -1.878 173.087 174.900 0.109 0.000 1.423 303 G CA 0.060 45.269 45.100 0.180 0.000 0.806 303 G HN -0.111 nan 8.290 nan 0.000 0.527 304 V N -4.040 115.961 119.914 0.145 0.000 3.188 304 V HA 0.812 4.961 4.120 0.048 0.000 0.305 304 V C -0.734 175.452 176.094 0.153 0.000 1.232 304 V CA -1.069 61.311 62.300 0.133 0.000 1.043 304 V CB 1.592 33.477 31.823 0.103 0.000 1.068 304 V HN 1.289 nan 8.190 nan 0.000 0.439 305 C N 2.263 121.683 119.300 0.200 0.000 2.814 305 C HA 0.621 5.110 4.460 0.048 0.000 0.269 305 C C 1.300 176.465 174.990 0.292 0.000 1.090 305 C CA 0.419 59.538 59.018 0.170 0.000 1.492 305 C CB -0.111 27.670 27.740 0.069 0.000 1.825 305 C HN 1.125 nan 8.230 nan 0.000 0.442 306 T N -1.780 112.939 114.554 0.274 0.000 3.044 306 T HA 0.092 4.471 4.350 0.048 0.000 0.260 306 T C 1.547 176.469 174.700 0.369 0.000 1.019 306 T CA 0.001 62.302 62.100 0.335 0.000 0.921 306 T CB 0.035 68.964 68.868 0.100 0.000 1.053 306 T HN 0.551 nan 8.240 nan 0.000 0.533 307 R N 1.389 122.043 120.500 0.257 0.000 2.066 307 R HA 0.132 4.500 4.340 0.048 0.000 0.232 307 R C -0.197 176.229 176.300 0.210 0.000 1.131 307 R CA 1.145 57.361 56.100 0.193 0.000 0.955 307 R CB -0.000 30.364 30.300 0.107 0.000 0.851 307 R HN 0.476 nan 8.270 nan 0.000 0.432 308 E N -0.690 119.562 120.200 0.086 0.000 2.340 308 E HA 0.323 4.702 4.350 0.048 0.000 0.273 308 E C -2.728 173.543 176.600 -0.548 0.000 0.891 308 E CA -2.620 53.706 56.400 -0.124 0.000 0.757 308 E CB 1.194 30.828 29.700 -0.110 0.000 1.231 308 E HN -0.175 nan 8.360 nan 0.000 0.439 309 P HA 0.109 nan 4.420 nan 0.000 0.269 309 P C -2.203 174.733 177.300 -0.608 0.000 1.209 309 P CA -0.780 61.697 63.100 -1.039 0.000 0.776 309 P CB -0.182 31.113 31.700 -0.675 0.000 0.876 310 P HA 0.214 nan 4.420 nan 0.000 0.277 310 P C -0.978 175.864 177.300 -0.762 0.000 1.240 310 P CA -0.113 62.609 63.100 -0.632 0.000 0.798 310 P CB 0.612 32.078 31.700 -0.392 0.000 0.979 311 F N 0.949 120.751 119.950 -0.247 0.000 2.385 311 F HA 0.387 4.943 4.527 0.047 0.000 0.336 311 F C 0.547 176.461 175.800 0.189 0.000 1.100 311 F CA -0.304 57.635 58.000 -0.102 0.000 1.116 311 F CB 0.931 39.867 39.000 -0.107 0.000 1.166 311 F HN 0.216 nan 8.300 nan 0.000 0.511 312 Y N 3.303 123.805 120.300 0.338 0.000 2.477 312 Y HA 0.538 5.118 4.550 0.050 0.000 0.347 312 Y C -0.563 175.461 175.900 0.206 0.000 0.981 312 Y CA -1.444 56.788 58.100 0.220 0.000 1.033 312 Y CB 2.272 40.770 38.460 0.064 0.000 1.245 312 Y HN 0.160 nan 8.280 nan 0.000 0.455 313 I N 5.168 125.901 120.570 0.272 0.000 2.439 313 I HA 0.350 4.548 4.170 0.048 0.000 0.285 313 I C -0.500 175.610 176.117 -0.012 0.000 1.021 313 I CA -0.826 60.514 61.300 0.067 0.000 1.091 313 I CB 1.419 39.381 38.000 -0.064 0.000 1.242 313 I HN 0.515 nan 8.210 nan 0.000 0.439 314 I N 6.175 126.717 120.570 -0.046 0.000 2.336 314 I HA 0.442 4.641 4.170 0.048 0.000 0.292 314 I C 0.522 176.599 176.117 -0.065 0.000 0.991 314 I CA -0.167 61.069 61.300 -0.107 0.000 1.227 314 I CB 1.909 39.761 38.000 -0.247 0.000 1.366 314 I HN 0.640 nan 8.210 nan 0.000 0.466 315 T N 1.193 115.727 114.554 -0.033 0.000 2.887 315 T HA 0.457 4.836 4.350 0.048 0.000 0.292 315 T C -0.473 174.257 174.700 0.051 0.000 1.087 315 T CA -1.082 61.021 62.100 0.004 0.000 1.009 315 T CB 1.528 70.387 68.868 -0.014 0.000 1.203 315 T HN 0.626 nan 8.240 nan 0.000 0.518 316 E N 0.450 120.686 120.200 0.061 0.000 2.422 316 E HA 0.283 4.662 4.350 0.048 0.000 0.260 316 E C -1.180 175.489 176.600 0.115 0.000 1.108 316 E CA -0.759 55.700 56.400 0.098 0.000 0.943 316 E CB 0.322 30.062 29.700 0.065 0.000 0.961 316 E HN 0.511 nan 8.360 nan 0.000 0.443 317 F N 2.376 122.332 119.950 0.011 0.000 2.404 317 F HA 0.262 4.813 4.527 0.041 0.000 0.354 317 F C -0.445 175.353 175.800 -0.004 0.000 1.122 317 F CA -1.136 56.865 58.000 0.001 0.000 1.080 317 F CB 1.089 40.094 39.000 0.007 0.000 1.131 317 F HN 0.344 nan 8.300 nan 0.000 0.471 318 M N 6.057 125.333 119.600 -0.539 0.000 2.077 318 M HA 0.119 4.628 4.480 0.048 0.000 0.348 318 M C 1.419 177.437 176.300 -0.470 0.000 1.252 318 M CA -0.127 54.969 55.300 -0.340 0.000 1.096 318 M CB 0.662 33.094 32.600 -0.281 0.000 1.568 318 M HN 0.778 nan 8.290 nan 0.000 0.456 319 T N -0.045 114.441 114.554 -0.113 0.000 2.833 319 T HA -0.158 4.220 4.350 0.048 0.000 0.269 319 T C 1.069 175.583 174.700 -0.310 0.000 1.054 319 T CA 1.428 63.477 62.100 -0.086 0.000 1.135 319 T CB -0.342 68.442 68.868 -0.140 0.000 0.869 319 T HN 0.603 nan 8.240 nan 0.000 0.466 320 Y N 2.161 122.420 120.300 -0.068 0.000 2.532 320 Y HA 0.477 5.038 4.550 0.018 0.000 0.283 320 Y C 1.849 177.719 175.900 -0.051 0.000 1.181 320 Y CA -0.275 57.802 58.100 -0.038 0.000 1.256 320 Y CB -0.305 38.092 38.460 -0.106 0.000 1.112 320 Y HN 0.602 nan 8.280 nan 0.000 0.521 321 G N 1.520 110.290 108.800 -0.049 0.000 2.645 321 G HA2 -0.366 3.623 3.960 0.048 0.000 0.246 321 G HA3 -0.366 3.623 3.960 0.048 0.000 0.246 321 G C -0.265 174.616 174.900 -0.032 0.000 1.322 321 G CA -0.248 44.818 45.100 -0.057 0.000 0.898 321 G HN 0.649 nan 8.290 nan 0.000 0.573 322 N N -0.410 118.290 118.700 -0.001 0.000 2.525 322 N HA 0.416 5.185 4.740 0.048 0.000 0.271 322 N C 1.323 176.873 175.510 0.067 0.000 1.194 322 N CA -0.018 53.037 53.050 0.009 0.000 0.964 322 N CB 1.144 39.638 38.487 0.012 0.000 1.126 322 N HN 0.864 nan 8.380 nan 0.000 0.452 323 L N 1.582 122.830 121.223 0.043 0.000 2.079 323 L HA -0.082 4.287 4.340 0.048 0.000 0.210 323 L C 1.724 178.686 176.870 0.153 0.000 1.081 323 L CA 1.380 56.275 54.840 0.092 0.000 0.752 323 L CB -0.902 41.173 42.059 0.028 0.000 0.896 323 L HN 0.840 nan 8.230 nan 0.000 0.433 324 L N -0.600 120.694 121.223 0.118 0.000 1.994 324 L HA -0.221 4.148 4.340 0.048 0.000 0.208 324 L C 2.084 179.041 176.870 0.144 0.000 1.071 324 L CA 2.053 56.972 54.840 0.133 0.000 0.745 324 L CB -0.889 41.245 42.059 0.125 0.000 0.892 324 L HN 0.322 nan 8.230 nan 0.000 0.431 325 D N -1.927 118.558 120.400 0.141 0.000 2.183 325 D HA -0.212 4.457 4.640 0.048 0.000 0.203 325 D C 1.945 178.349 176.300 0.172 0.000 0.969 325 D CA 1.175 55.257 54.000 0.136 0.000 0.842 325 D CB -0.166 40.704 40.800 0.117 0.000 0.957 325 D HN 0.441 nan 8.370 nan 0.000 0.484 326 Y N 1.819 122.169 120.300 0.082 0.000 2.089 326 Y HA -0.172 4.404 4.550 0.042 0.000 0.282 326 Y C 2.283 178.246 175.900 0.105 0.000 1.139 326 Y CA 1.332 59.489 58.100 0.095 0.000 1.123 326 Y CB -0.547 37.964 38.460 0.086 0.000 0.980 326 Y HN -0.132 nan 8.280 nan 0.000 0.493 327 L N -0.110 121.212 121.223 0.165 0.000 2.081 327 L HA -0.285 4.084 4.340 0.048 0.000 0.212 327 L C 2.571 179.515 176.870 0.122 0.000 1.080 327 L CA 1.719 56.641 54.840 0.135 0.000 0.754 327 L CB -0.518 41.629 42.059 0.147 0.000 0.893 327 L HN 0.219 nan 8.230 nan 0.000 0.433 328 R N -0.076 120.478 120.500 0.090 0.000 2.115 328 R HA -0.112 4.257 4.340 0.048 0.000 0.230 328 R C 1.357 177.657 176.300 0.001 0.000 1.111 328 R CA 1.088 57.224 56.100 0.060 0.000 0.976 328 R CB -0.046 30.297 30.300 0.073 0.000 0.870 328 R HN 0.470 nan 8.270 nan 0.000 0.445 329 E N -0.059 120.126 120.200 -0.025 0.000 2.538 329 E HA 0.039 4.418 4.350 0.048 0.000 0.207 329 E C 0.399 176.934 176.600 -0.109 0.000 1.002 329 E CA -0.361 56.011 56.400 -0.046 0.000 0.952 329 E CB 0.473 30.171 29.700 -0.004 0.000 1.031 329 E HN 0.327 nan 8.360 nan 0.000 0.476 330 C N 0.580 119.764 119.300 -0.193 0.000 2.633 330 C HA 0.313 4.802 4.460 0.048 0.000 0.345 330 C C 0.667 175.558 174.990 -0.165 0.000 1.384 330 C CA -1.212 57.646 59.018 -0.266 0.000 2.418 330 C CB 0.248 27.735 27.740 -0.422 0.000 2.425 330 C HN 0.183 nan 8.230 nan 0.000 0.705 331 N N 0.774 119.396 118.700 -0.129 0.000 2.420 331 N HA 0.216 4.984 4.740 0.048 0.000 0.249 331 N C 0.982 176.440 175.510 -0.085 0.000 1.033 331 N CA -0.146 52.853 53.050 -0.085 0.000 0.944 331 N CB 0.340 38.805 38.487 -0.037 0.000 1.113 331 N HN 0.691 nan 8.380 nan 0.000 0.502 332 R N 1.803 122.217 120.500 -0.144 0.000 2.237 332 R HA -0.035 4.334 4.340 0.048 0.000 0.219 332 R C 1.043 177.311 176.300 -0.053 0.000 1.080 332 R CA 0.669 56.675 56.100 -0.157 0.000 0.995 332 R CB 0.272 30.360 30.300 -0.354 0.000 0.875 332 R HN 0.621 nan 8.270 nan 0.000 0.462 333 Q N 0.575 120.351 119.800 -0.041 0.000 2.096 333 Q HA -0.132 4.237 4.340 0.048 0.000 0.197 333 Q C 1.862 177.872 176.000 0.016 0.000 0.964 333 Q CA 1.193 56.989 55.803 -0.011 0.000 0.838 333 Q CB 0.048 28.778 28.738 -0.013 0.000 0.906 333 Q HN 0.484 nan 8.270 nan 0.000 0.444 334 E N 0.449 120.666 120.200 0.028 0.000 2.028 334 E HA -0.070 4.309 4.350 0.048 0.000 0.190 334 E C 0.296 176.932 176.600 0.059 0.000 0.984 334 E CA 0.624 57.068 56.400 0.073 0.000 0.800 334 E CB 0.444 30.209 29.700 0.109 0.000 0.758 334 E HN 0.018 nan 8.360 nan 0.000 0.448 335 V N 4.688 124.634 119.914 0.054 0.000 1.973 335 V HA -0.004 4.145 4.120 0.048 0.000 0.255 335 V C 0.150 176.304 176.094 0.099 0.000 1.605 335 V CA -0.319 62.003 62.300 0.036 0.000 1.542 335 V CB -1.329 30.562 31.823 0.115 0.000 1.504 335 V HN 0.300 nan 8.190 nan 0.000 0.505 336 N N 2.894 121.620 118.700 0.042 0.000 2.328 336 N HA 0.262 5.031 4.740 0.048 0.000 0.277 336 N C 1.421 176.974 175.510 0.071 0.000 1.286 336 N CA 0.155 53.246 53.050 0.068 0.000 0.949 336 N CB 0.611 39.121 38.487 0.038 0.000 1.136 336 N HN 0.187 nan 8.380 nan 0.000 0.550 337 A N -0.583 122.278 122.820 0.068 0.000 1.972 337 A HA -0.070 4.279 4.320 0.048 0.000 0.219 337 A C 2.174 179.806 177.584 0.079 0.000 1.169 337 A CA 1.579 53.652 52.037 0.060 0.000 0.635 337 A CB -0.972 18.059 19.000 0.052 0.000 0.810 337 A HN 0.456 nan 8.150 nan 0.000 0.446 338 V N -0.409 119.562 119.914 0.095 0.000 2.719 338 V HA -0.120 4.029 4.120 0.048 0.000 0.252 338 V C 2.334 178.560 176.094 0.220 0.000 1.065 338 V CA 1.759 64.167 62.300 0.180 0.000 1.086 338 V CB -0.032 31.877 31.823 0.144 0.000 0.700 338 V HN 0.341 nan 8.190 nan 0.000 0.467 339 V N -0.100 119.866 119.914 0.087 0.000 2.548 339 V HA -0.156 3.992 4.120 0.048 0.000 0.249 339 V C 2.247 178.355 176.094 0.024 0.000 1.055 339 V CA 1.690 64.000 62.300 0.017 0.000 1.065 339 V CB -0.363 31.316 31.823 -0.240 0.000 0.681 339 V HN 0.452 nan 8.190 nan 0.000 0.462 340 L N -0.941 120.281 121.223 -0.001 0.000 2.109 340 L HA -0.125 4.244 4.340 0.048 0.000 0.207 340 L C 2.420 179.287 176.870 -0.006 0.000 1.086 340 L CA 0.984 55.791 54.840 -0.054 0.000 0.760 340 L CB -0.519 41.468 42.059 -0.120 0.000 0.910 340 L HN 0.321 nan 8.230 nan 0.000 0.437 341 L N -0.834 120.446 121.223 0.095 0.000 2.056 341 L HA -0.236 4.133 4.340 0.048 0.000 0.207 341 L C 2.471 179.367 176.870 0.043 0.000 1.078 341 L CA 1.677 56.632 54.840 0.192 0.000 0.749 341 L CB -0.780 41.464 42.059 0.308 0.000 0.901 341 L HN 0.174 nan 8.230 nan 0.000 0.433 342 Y N -0.394 119.740 120.300 -0.277 0.000 2.145 342 Y HA -0.282 4.295 4.550 0.045 0.000 0.286 342 Y C 2.416 178.089 175.900 -0.378 0.000 1.145 342 Y CA 1.986 59.645 58.100 -0.735 0.000 1.148 342 Y CB -0.373 37.714 38.460 -0.621 0.000 0.981 342 Y HN 0.181 nan 8.280 nan 0.000 0.507 343 M N -0.389 119.013 119.600 -0.330 0.000 2.117 343 M HA -0.199 4.310 4.480 0.048 0.000 0.262 343 M C 2.462 178.573 176.300 -0.316 0.000 1.065 343 M CA 1.761 56.846 55.300 -0.359 0.000 1.114 343 M CB -0.573 31.912 32.600 -0.192 0.000 1.361 343 M HN 0.402 nan 8.290 nan 0.000 0.408 344 A N -0.025 122.622 122.820 -0.288 0.000 1.902 344 A HA -0.148 4.201 4.320 0.048 0.000 0.217 344 A C 2.168 179.502 177.584 -0.416 0.000 1.181 344 A CA 2.211 53.988 52.037 -0.433 0.000 0.623 344 A CB -1.169 17.429 19.000 -0.671 0.000 0.818 344 A HN 0.476 nan 8.150 nan 0.000 0.443 345 T N 0.308 114.691 114.554 -0.285 0.000 2.788 345 T HA -0.192 4.186 4.350 0.048 0.000 0.268 345 T C 1.994 176.668 174.700 -0.044 0.000 1.044 345 T CA 1.768 63.813 62.100 -0.091 0.000 1.139 345 T CB -0.291 68.538 68.868 -0.064 0.000 0.867 345 T HN 0.662 nan 8.240 nan 0.000 0.454 346 Q N -0.036 119.631 119.800 -0.222 0.000 2.119 346 Q HA -0.020 4.349 4.340 0.048 0.000 0.201 346 Q C 2.252 178.181 176.000 -0.118 0.000 0.972 346 Q CA 0.857 56.547 55.803 -0.189 0.000 0.847 346 Q CB -0.184 28.341 28.738 -0.355 0.000 0.903 346 Q HN 0.425 nan 8.270 nan 0.000 0.433 347 I N 0.991 121.490 120.570 -0.118 0.000 2.193 347 I HA -0.202 3.997 4.170 0.048 0.000 0.240 347 I C 2.526 178.595 176.117 -0.080 0.000 1.084 347 I CA 1.504 62.764 61.300 -0.068 0.000 1.365 347 I CB -1.606 36.411 38.000 0.029 0.000 1.064 347 I HN 0.171 nan 8.210 nan 0.000 0.410 348 S N 0.269 115.960 115.700 -0.015 0.000 2.383 348 S HA -0.222 4.277 4.470 0.048 0.000 0.229 348 S C 2.217 176.733 174.600 -0.139 0.000 1.030 348 S CA 1.639 59.771 58.200 -0.113 0.000 1.002 348 S CB -0.945 62.265 63.200 0.018 0.000 0.829 348 S HN 0.453 nan 8.310 nan 0.000 0.467 349 S N 2.333 117.973 115.700 -0.101 0.000 2.359 349 S HA -0.093 4.405 4.470 0.048 0.000 0.224 349 S C 2.149 176.511 174.600 -0.397 0.000 1.035 349 S CA 1.399 59.348 58.200 -0.419 0.000 1.018 349 S CB -0.944 62.167 63.200 -0.148 0.000 0.876 349 S HN 0.759 nan 8.310 nan 0.000 0.448 350 A N 1.796 124.391 122.820 -0.375 0.000 1.902 350 A HA -0.021 4.328 4.320 0.048 0.000 0.217 350 A C 2.297 179.608 177.584 -0.455 0.000 1.181 350 A CA 1.767 53.453 52.037 -0.585 0.000 0.623 350 A CB -0.597 18.200 19.000 -0.339 0.000 0.818 350 A HN 0.569 nan 8.150 nan 0.000 0.443 351 M N -0.534 118.760 119.600 -0.510 0.000 2.175 351 M HA -0.108 4.401 4.480 0.048 0.000 0.264 351 M C 1.999 177.945 176.300 -0.589 0.000 1.063 351 M CA 1.678 56.498 55.300 -0.800 0.000 1.119 351 M CB -1.410 30.159 32.600 -1.719 0.000 1.377 351 M HN 0.724 nan 8.290 nan 0.000 0.415 352 E N -0.074 119.921 120.200 -0.343 0.000 2.058 352 E HA -0.269 4.110 4.350 0.048 0.000 0.194 352 E C 2.126 178.688 176.600 -0.062 0.000 0.997 352 E CA 1.542 57.894 56.400 -0.080 0.000 0.801 352 E CB -0.371 29.290 29.700 -0.065 0.000 0.746 352 E HN 0.538 nan 8.360 nan 0.000 0.450 353 Y N 0.475 120.617 120.300 -0.263 0.000 2.224 353 Y HA -0.202 4.378 4.550 0.049 0.000 0.289 353 Y C 1.990 177.823 175.900 -0.113 0.000 1.146 353 Y CA 1.223 59.204 58.100 -0.198 0.000 1.182 353 Y CB -0.167 38.064 38.460 -0.382 0.000 0.983 353 Y HN 0.121 nan 8.280 nan 0.000 0.524 354 L N 1.037 122.241 121.223 -0.032 0.000 2.275 354 L HA -0.133 4.236 4.340 0.048 0.000 0.215 354 L C 2.377 179.242 176.870 -0.008 0.000 1.119 354 L CA 1.801 56.642 54.840 0.002 0.000 0.790 354 L CB -0.810 41.240 42.059 -0.016 0.000 0.919 354 L HN 0.427 nan 8.230 nan 0.000 0.443 355 E N -0.983 119.190 120.200 -0.045 0.000 2.158 355 E HA -0.175 4.204 4.350 0.048 0.000 0.191 355 E C 1.959 178.529 176.600 -0.049 0.000 0.982 355 E CA 0.698 57.105 56.400 0.011 0.000 0.823 355 E CB 0.219 29.984 29.700 0.108 0.000 0.766 355 E HN 0.456 nan 8.360 nan 0.000 0.468 356 K N 0.363 120.701 120.400 -0.104 0.000 1.991 356 K HA -0.016 4.333 4.320 0.048 0.000 0.207 356 K C 1.675 178.163 176.600 -0.187 0.000 1.045 356 K CA 0.659 56.869 56.287 -0.128 0.000 0.937 356 K CB 0.016 32.436 32.500 -0.133 0.000 0.720 356 K HN -0.124 nan 8.250 nan 0.000 0.438 357 K N 1.821 122.063 120.400 -0.263 0.000 2.687 357 K HA -0.018 4.331 4.320 0.048 0.000 0.197 357 K C -0.306 175.984 176.600 -0.518 0.000 1.018 357 K CA 0.251 56.380 56.287 -0.264 0.000 1.035 357 K CB -0.747 31.692 32.500 -0.102 0.000 0.834 357 K HN 0.264 nan 8.250 nan 0.000 0.496 358 N N 0.339 118.813 118.700 -0.376 0.000 2.714 358 N HA -0.211 4.558 4.740 0.048 0.000 0.253 358 N C -0.869 174.258 175.510 -0.639 0.000 1.024 358 N CA 1.018 53.811 53.050 -0.428 0.000 0.726 358 N CB -1.442 36.797 38.487 -0.412 0.000 0.908 358 N HN 0.148 nan 8.380 nan 0.000 0.542 359 F N -0.038 119.842 119.950 -0.116 0.000 2.598 359 F HA 0.743 5.299 4.527 0.049 0.000 0.327 359 F C 0.882 176.634 175.800 -0.080 0.000 1.057 359 F CA -1.163 56.769 58.000 -0.113 0.000 0.957 359 F CB 1.501 40.425 39.000 -0.127 0.000 1.278 359 F HN -0.016 nan 8.300 nan 0.000 0.484 360 I N -1.187 119.469 120.570 0.143 0.000 2.802 360 I HA 0.456 4.655 4.170 0.048 0.000 0.298 360 I C -1.468 174.663 176.117 0.022 0.000 1.176 360 I CA -0.789 60.557 61.300 0.076 0.000 1.025 360 I CB 2.295 40.315 38.000 0.034 0.000 1.243 360 I HN 0.516 nan 8.210 nan 0.000 0.424 361 H N 5.098 124.152 119.070 -0.027 0.000 2.519 361 H HA 0.453 5.037 4.556 0.048 0.000 0.316 361 H C 0.333 175.622 175.328 -0.067 0.000 1.065 361 H CA -0.358 55.647 56.048 -0.072 0.000 1.264 361 H CB 1.917 31.642 29.762 -0.062 0.000 1.413 361 H HN 0.732 nan 8.280 nan 0.000 0.465 362 R N 2.214 122.629 120.500 -0.141 0.000 2.152 362 R HA -0.105 4.263 4.340 0.048 0.000 0.232 362 R C -0.219 176.130 176.300 0.081 0.000 1.117 362 R CA 1.194 57.227 56.100 -0.111 0.000 0.981 362 R CB 0.304 30.434 30.300 -0.283 0.000 0.870 362 R HN 0.407 nan 8.270 nan 0.000 0.451 363 D N 0.130 120.721 120.400 0.318 0.000 2.586 363 D HA 0.081 4.750 4.640 0.048 0.000 0.254 363 D C -1.636 174.692 176.300 0.047 0.000 1.248 363 D CA -0.490 53.617 54.000 0.179 0.000 0.843 363 D CB 0.513 41.343 40.800 0.050 0.000 1.332 363 D HN -0.158 nan 8.370 nan 0.000 0.523 364 L N 2.581 123.811 121.223 0.011 0.000 2.385 364 L HA 0.725 5.094 4.340 0.048 0.000 0.281 364 L C -0.638 176.234 176.870 0.003 0.000 1.106 364 L CA 0.106 54.865 54.840 -0.135 0.000 0.856 364 L CB -0.015 42.067 42.059 0.038 0.000 1.186 364 L HN 0.418 nan 8.230 nan 0.000 0.453 365 A N 3.916 126.681 122.820 -0.092 0.000 2.608 365 A HA 0.690 5.039 4.320 0.048 0.000 0.292 365 A C 0.557 178.122 177.584 -0.032 0.000 1.066 365 A CA -0.145 51.858 52.037 -0.058 0.000 0.676 365 A CB 0.380 19.088 19.000 -0.487 0.000 1.277 365 A HN 0.933 nan 8.150 nan 0.000 0.413 366 A N 0.689 123.555 122.820 0.078 0.000 1.978 366 A HA -0.159 4.190 4.320 0.048 0.000 0.220 366 A C 1.897 179.491 177.584 0.017 0.000 1.170 366 A CA 2.016 54.089 52.037 0.059 0.000 0.636 366 A CB -0.621 18.458 19.000 0.131 0.000 0.810 366 A HN 1.059 nan 8.150 nan 0.000 0.448 367 R N -0.872 119.619 120.500 -0.014 0.000 2.285 367 R HA 0.006 4.374 4.340 0.048 0.000 0.213 367 R C 0.006 176.284 176.300 -0.036 0.000 1.068 367 R CA 1.355 57.441 56.100 -0.024 0.000 1.004 367 R CB -0.359 29.906 30.300 -0.059 0.000 0.873 367 R HN 0.341 nan 8.270 nan 0.000 0.467 368 N N 0.200 118.865 118.700 -0.058 0.000 2.328 368 N HA 0.140 4.909 4.740 0.048 0.000 0.247 368 N C -1.143 174.330 175.510 -0.062 0.000 1.165 368 N CA -0.176 52.847 53.050 -0.044 0.000 0.873 368 N CB 0.863 39.333 38.487 -0.029 0.000 1.125 368 N HN 0.113 nan 8.380 nan 0.000 0.513 369 C N 1.473 120.737 119.300 -0.060 0.000 2.379 369 C HA 0.536 5.025 4.460 0.048 0.000 0.323 369 C C -0.202 174.747 174.990 -0.067 0.000 1.262 369 C CA -0.881 58.094 59.018 -0.072 0.000 1.581 369 C CB 1.085 28.782 27.740 -0.072 0.000 2.221 369 C HN 0.170 nan 8.230 nan 0.000 0.497 370 L N 3.471 124.642 121.223 -0.086 0.000 2.334 370 L HA 0.742 5.111 4.340 0.048 0.000 0.272 370 L C -0.082 176.713 176.870 -0.124 0.000 1.020 370 L CA -0.370 54.408 54.840 -0.104 0.000 0.812 370 L CB 1.493 43.477 42.059 -0.126 0.000 1.264 370 L HN 0.369 nan 8.230 nan 0.000 0.439 371 V N 0.556 120.388 119.914 -0.137 0.000 2.604 371 V HA 0.851 5.000 4.120 0.048 0.000 0.305 371 V C 0.471 176.522 176.094 -0.071 0.000 1.043 371 V CA -0.507 61.681 62.300 -0.186 0.000 0.888 371 V CB 1.705 33.271 31.823 -0.427 0.000 0.995 371 V HN 0.958 nan 8.190 nan 0.000 0.429 372 G N 2.154 110.922 108.800 -0.053 0.000 3.075 372 G HA2 0.647 4.636 3.960 0.048 0.000 0.253 372 G HA3 0.647 4.636 3.960 0.048 0.000 0.253 372 G C -0.778 174.174 174.900 0.087 0.000 1.353 372 G CA -0.639 44.510 45.100 0.082 0.000 1.051 372 G HN 0.614 nan 8.290 nan 0.000 0.553 373 E N 0.777 121.067 120.200 0.150 0.000 2.415 373 E HA 0.145 4.524 4.350 0.048 0.000 0.262 373 E C 0.147 176.703 176.600 -0.074 0.000 1.038 373 E CA 0.213 56.657 56.400 0.075 0.000 0.921 373 E CB 0.187 29.958 29.700 0.119 0.000 0.950 373 E HN 0.423 nan 8.360 nan 0.000 0.438 374 N N 3.294 121.870 118.700 -0.207 0.000 2.740 374 N HA -0.221 4.548 4.740 0.048 0.000 0.248 374 N C -0.846 174.587 175.510 -0.129 0.000 1.062 374 N CA 0.956 53.868 53.050 -0.229 0.000 0.704 374 N CB -1.250 37.216 38.487 -0.035 0.000 0.968 374 N HN 0.644 nan 8.380 nan 0.000 0.547 375 H N -3.025 116.033 119.070 -0.020 0.000 2.861 375 H HA -0.197 4.388 4.556 0.048 0.000 0.289 375 H C 0.675 176.003 175.328 0.000 0.000 1.176 375 H CA 0.884 56.941 56.048 0.015 0.000 1.146 375 H CB -1.424 28.465 29.762 0.211 0.000 1.330 375 H HN 0.499 nan 8.280 nan 0.000 0.379 376 L N 1.338 122.568 121.223 0.012 0.000 2.361 376 L HA 0.300 4.668 4.340 0.048 0.000 0.278 376 L C 0.062 176.858 176.870 -0.123 0.000 1.113 376 L CA -0.016 54.801 54.840 -0.038 0.000 0.849 376 L CB 0.677 42.730 42.059 -0.010 0.000 1.155 376 L HN -0.041 nan 8.230 nan 0.000 0.452 377 V N 6.069 125.877 119.914 -0.177 0.000 2.555 377 V HA 0.518 4.667 4.120 0.048 0.000 0.302 377 V C -0.251 175.758 176.094 -0.143 0.000 1.038 377 V CA -0.838 61.360 62.300 -0.170 0.000 0.887 377 V CB 2.177 33.883 31.823 -0.195 0.000 0.991 377 V HN 0.745 nan 8.190 nan 0.000 0.434 378 K N 2.376 122.706 120.400 -0.117 0.000 2.435 378 K HA 0.738 5.087 4.320 0.048 0.000 0.251 378 K C -1.526 175.019 176.600 -0.092 0.000 0.954 378 K CA -0.852 55.377 56.287 -0.096 0.000 0.820 378 K CB 2.818 35.270 32.500 -0.080 0.000 1.292 378 K HN 0.388 nan 8.250 nan 0.000 0.436 379 V N 1.760 121.621 119.914 -0.087 0.000 2.509 379 V HA 0.299 4.448 4.120 0.048 0.000 0.284 379 V C 0.165 176.247 176.094 -0.020 0.000 1.047 379 V CA -0.863 61.392 62.300 -0.077 0.000 0.952 379 V CB 1.292 33.054 31.823 -0.100 0.000 0.988 379 V HN 0.922 nan 8.190 nan 0.000 0.469 380 A N 3.355 126.193 122.820 0.031 0.000 2.524 380 A HA 0.191 4.539 4.320 0.048 0.000 0.250 380 A C 1.120 178.757 177.584 0.087 0.000 1.078 380 A CA 0.086 52.161 52.037 0.064 0.000 0.761 380 A CB -0.042 19.015 19.000 0.095 0.000 1.012 380 A HN 0.986 nan 8.150 nan 0.000 0.500 381 D N 2.237 122.632 120.400 -0.007 0.000 2.348 381 D HA -0.136 4.533 4.640 0.048 0.000 0.211 381 D C 1.050 177.262 176.300 -0.146 0.000 0.998 381 D CA 0.292 54.233 54.000 -0.098 0.000 0.873 381 D CB -0.273 40.450 40.800 -0.129 0.000 0.925 381 D HN 0.482 nan 8.370 nan 0.000 0.524 382 F N 2.204 122.023 119.950 -0.218 0.000 2.583 382 F HA 0.179 4.735 4.527 0.048 0.000 0.297 382 F C 1.867 177.473 175.800 -0.324 0.000 1.131 382 F CA 0.906 58.755 58.000 -0.252 0.000 1.467 382 F CB 0.066 38.955 39.000 -0.185 0.000 1.097 382 F HN 0.043 nan 8.300 nan 0.000 0.586 383 G N 0.515 109.008 108.800 -0.511 0.000 3.434 383 G HA2 0.226 4.215 3.960 0.048 0.000 0.258 383 G HA3 0.226 4.215 3.960 0.048 0.000 0.258 383 G C 0.272 174.693 174.900 -0.798 0.000 1.128 383 G CA -0.349 44.295 45.100 -0.760 0.000 0.792 383 G HN 0.161 nan 8.290 nan 0.000 0.539 384 L N 1.077 121.936 121.223 -0.605 0.000 2.395 384 L HA 0.518 4.886 4.340 0.048 0.000 0.269 384 L C 0.148 176.832 176.870 -0.311 0.000 1.133 384 L CA -0.143 54.446 54.840 -0.418 0.000 0.812 384 L CB 1.468 43.279 42.059 -0.412 0.000 1.125 384 L HN -0.031 nan 8.230 nan 0.000 0.452 385 S N 0.806 116.415 115.700 -0.153 0.000 2.627 385 S HA 0.568 5.067 4.470 0.048 0.000 0.283 385 S C -0.825 173.790 174.600 0.026 0.000 1.127 385 S CA -0.978 57.143 58.200 -0.132 0.000 0.863 385 S CB 2.057 65.096 63.200 -0.269 0.000 1.121 385 S HN 0.458 nan 8.310 nan 0.000 0.479 386 R N 0.666 121.133 120.500 -0.055 0.000 2.297 386 R HA 0.701 5.070 4.340 0.048 0.000 0.308 386 R C -1.347 174.868 176.300 -0.141 0.000 1.029 386 R CA -0.601 55.426 56.100 -0.122 0.000 0.929 386 R CB 0.643 30.868 30.300 -0.126 0.000 1.046 386 R HN 0.364 nan 8.270 nan 0.000 0.461 387 L N 3.197 124.317 121.223 -0.171 0.000 2.949 387 L HA 0.199 4.568 4.340 0.048 0.000 0.258 387 L C -1.223 175.571 176.870 -0.127 0.000 0.941 387 L CA -0.384 54.393 54.840 -0.105 0.000 1.053 387 L CB 1.775 43.801 42.059 -0.054 0.000 1.550 387 L HN 0.560 nan 8.230 nan 0.000 0.493 388 M N 2.971 122.504 119.600 -0.111 0.000 2.390 388 M HA 0.050 4.559 4.480 0.048 0.000 0.353 388 M C 0.887 177.144 176.300 -0.073 0.000 1.623 388 M CA 0.643 55.877 55.300 -0.111 0.000 1.065 388 M CB -0.182 32.368 32.600 -0.082 0.000 2.025 388 M HN 0.801 nan 8.290 nan 0.000 0.461 389 T N 2.710 117.215 114.554 -0.081 0.000 2.750 389 T HA 0.258 4.637 4.350 0.048 0.000 0.277 389 T C 1.233 175.921 174.700 -0.021 0.000 0.996 389 T CA 1.614 63.692 62.100 -0.037 0.000 1.195 389 T CB -0.180 68.667 68.868 -0.036 0.000 0.963 389 T HN 0.938 nan 8.240 nan 0.000 0.516 390 G N 4.683 113.482 108.800 -0.002 0.000 2.481 390 G HA2 -0.141 3.848 3.960 0.048 0.000 0.200 390 G HA3 -0.141 3.848 3.960 0.048 0.000 0.200 390 G C -0.127 174.774 174.900 0.002 0.000 1.012 390 G CA -0.039 45.059 45.100 -0.002 0.000 0.676 390 G HN 0.695 nan 8.290 nan 0.000 0.488 391 D N 1.041 121.442 120.400 0.003 0.000 2.383 391 D HA 0.607 5.276 4.640 0.048 0.000 0.248 391 D C 0.180 176.504 176.300 0.041 0.000 1.170 391 D CA 0.553 54.560 54.000 0.012 0.000 0.977 391 D CB 1.080 41.884 40.800 0.007 0.000 1.120 391 D HN 0.093 nan 8.370 nan 0.000 0.481 392 T N 0.392 114.975 114.554 0.048 0.000 2.856 392 T HA 0.311 4.690 4.350 0.048 0.000 0.283 392 T C -0.886 173.897 174.700 0.140 0.000 1.008 392 T CA -0.481 61.669 62.100 0.083 0.000 0.997 392 T CB 0.844 69.727 68.868 0.026 0.000 0.992 392 T HN 0.227 nan 8.240 nan 0.000 0.454 393 Y N 1.632 121.978 120.300 0.077 0.000 2.387 393 Y HA 0.587 5.166 4.550 0.048 0.000 0.336 393 Y C -0.449 175.538 175.900 0.144 0.000 1.067 393 Y CA -0.638 57.513 58.100 0.084 0.000 1.114 393 Y CB 1.451 39.950 38.460 0.065 0.000 1.208 393 Y HN 0.539 nan 8.280 nan 0.000 0.458 394 T N 5.987 120.080 114.554 -0.767 0.000 2.833 394 T HA 0.699 5.078 4.350 0.048 0.000 0.297 394 T C -0.354 173.820 174.700 -0.876 0.000 1.015 394 T CA -0.509 61.261 62.100 -0.550 0.000 0.963 394 T CB 0.648 69.371 68.868 -0.242 0.000 0.955 394 T HN 0.869 nan 8.240 nan 0.000 0.449 395 A N 5.519 128.059 122.820 -0.467 0.000 2.332 395 A HA 0.711 5.060 4.320 0.048 0.000 0.258 395 A C -1.790 175.810 177.584 0.026 0.000 1.087 395 A CA -1.373 50.605 52.037 -0.098 0.000 0.802 395 A CB -0.267 18.972 19.000 0.399 0.000 1.042 395 A HN 0.572 nan 8.150 nan 0.000 0.489 396 P HA 0.246 nan 4.420 nan 0.000 0.271 396 P C -0.285 177.042 177.300 0.044 0.000 1.238 396 P CA 0.141 63.267 63.100 0.043 0.000 0.794 396 P CB 0.426 32.155 31.700 0.050 0.000 0.959 397 A N 0.030 122.859 122.820 0.016 0.000 2.327 397 A HA 0.533 4.882 4.320 0.048 0.000 0.283 397 A C 1.295 178.862 177.584 -0.029 0.000 1.127 397 A CA 0.278 52.316 52.037 0.000 0.000 0.810 397 A CB -0.575 18.423 19.000 -0.003 0.000 1.066 397 A HN 0.869 nan 8.150 nan 0.000 0.492 398 G N 0.189 108.952 108.800 -0.061 0.000 2.179 398 G HA2 0.122 4.111 3.960 0.048 0.000 0.260 398 G HA3 0.122 4.111 3.960 0.048 0.000 0.260 398 G C 0.665 175.480 174.900 -0.142 0.000 0.977 398 G CA 0.474 45.522 45.100 -0.088 0.000 0.641 398 G HN 2.144 nan 8.290 nan 0.000 0.533 399 A N 0.063 122.774 122.820 -0.181 0.000 2.425 399 A HA 0.597 4.946 4.320 0.048 0.000 0.242 399 A C 0.619 177.871 177.584 -0.553 0.000 1.077 399 A CA 0.614 52.495 52.037 -0.259 0.000 0.781 399 A CB 0.332 19.239 19.000 -0.155 0.000 1.020 399 A HN 0.481 nan 8.150 nan 0.000 0.494 400 K N 0.461 120.627 120.400 -0.390 0.000 2.110 400 K HA 0.622 4.971 4.320 0.048 0.000 0.263 400 K C -1.339 175.085 176.600 -0.293 0.000 0.975 400 K CA 0.145 56.222 56.287 -0.349 0.000 0.895 400 K CB 1.181 33.624 32.500 -0.094 0.000 1.060 400 K HN 0.591 nan 8.250 nan 0.000 0.448 401 F N 1.430 121.460 119.950 0.134 0.000 2.588 401 F HA 0.321 4.877 4.527 0.047 0.000 0.314 401 F C -1.909 173.995 175.800 0.174 0.000 1.069 401 F CA -2.561 55.544 58.000 0.176 0.000 0.931 401 F CB 1.895 41.031 39.000 0.226 0.000 1.260 401 F HN 0.342 nan 8.300 nan 0.000 0.465 402 P HA 0.099 nan 4.420 nan 0.000 0.260 402 P C 0.968 178.567 177.300 0.497 0.000 1.651 402 P CA -0.015 63.298 63.100 0.354 0.000 1.139 402 P CB 0.049 31.849 31.700 0.166 0.000 1.756 403 I N 2.701 123.503 120.570 0.388 0.000 2.130 403 I HA -0.317 3.882 4.170 0.048 0.000 0.241 403 I C 1.898 178.156 176.117 0.236 0.000 1.023 403 I CA 1.923 63.391 61.300 0.279 0.000 1.293 403 I CB -1.395 36.706 38.000 0.168 0.000 1.001 403 I HN 0.355 nan 8.210 nan 0.000 0.407 404 K N -1.055 119.487 120.400 0.237 0.000 2.574 404 K HA -0.148 4.201 4.320 0.048 0.000 0.193 404 K C 1.580 178.163 176.600 -0.030 0.000 1.035 404 K CA 0.805 57.059 56.287 -0.053 0.000 0.982 404 K CB -0.054 32.252 32.500 -0.323 0.000 0.795 404 K HN 0.556 nan 8.250 nan 0.000 0.491 405 W N 1.028 122.468 121.300 0.234 0.000 2.870 405 W HA 0.113 4.801 4.660 0.046 0.000 0.358 405 W C -0.049 176.674 176.519 0.340 0.000 1.043 405 W CA -0.326 57.205 57.345 0.311 0.000 1.692 405 W CB 0.581 30.194 29.460 0.255 0.000 1.100 405 W HN -0.203 nan 8.180 nan 0.000 0.557 406 T N 1.683 116.463 114.554 0.377 0.000 2.856 406 T HA 0.490 4.869 4.350 0.048 0.000 0.292 406 T C 0.524 174.973 174.700 -0.418 0.000 0.980 406 T CA -0.221 61.915 62.100 0.061 0.000 1.091 406 T CB 2.022 70.907 68.868 0.028 0.000 0.936 406 T HN -0.011 nan 8.240 nan 0.000 0.503 407 A N 4.796 127.183 122.820 -0.723 0.000 2.386 407 A HA 0.393 4.741 4.320 0.048 0.000 0.246 407 A C -1.227 175.762 177.584 -0.992 0.000 1.089 407 A CA -1.199 50.023 52.037 -1.358 0.000 0.790 407 A CB -0.251 18.288 19.000 -0.768 0.000 1.042 407 A HN 0.534 nan 8.150 nan 0.000 0.497 408 P HA -0.180 nan 4.420 nan 0.000 0.216 408 P C 1.306 178.291 177.300 -0.525 0.000 1.153 408 P CA 1.596 64.246 63.100 -0.750 0.000 0.848 408 P CB 0.040 30.912 31.700 -1.380 0.000 0.787 409 E N -0.266 119.605 120.200 -0.549 0.000 2.204 409 E HA -0.125 4.254 4.350 0.048 0.000 0.195 409 E C 1.459 177.872 176.600 -0.313 0.000 0.990 409 E CA 1.518 57.752 56.400 -0.277 0.000 0.821 409 E CB -1.104 28.430 29.700 -0.277 0.000 0.750 409 E HN 0.205 nan 8.360 nan 0.000 0.477 410 S N 0.999 116.351 115.700 -0.581 0.000 2.406 410 S HA 0.111 4.610 4.470 0.048 0.000 0.224 410 S C 2.146 176.486 174.600 -0.432 0.000 1.030 410 S CA 0.372 58.090 58.200 -0.804 0.000 0.958 410 S CB -0.115 62.197 63.200 -1.481 0.000 0.811 410 S HN 0.172 nan 8.310 nan 0.000 0.489 411 L N 1.136 122.154 121.223 -0.342 0.000 2.072 411 L HA -0.021 4.348 4.340 0.048 0.000 0.205 411 L C 2.787 179.435 176.870 -0.369 0.000 1.079 411 L CA 1.283 55.997 54.840 -0.209 0.000 0.752 411 L CB -0.644 41.316 42.059 -0.165 0.000 0.906 411 L HN 0.334 nan 8.230 nan 0.000 0.436 412 A N -0.804 121.691 122.820 -0.541 0.000 1.898 412 A HA -0.113 4.236 4.320 0.048 0.000 0.214 412 A C 1.376 178.493 177.584 -0.777 0.000 1.183 412 A CA 1.161 52.702 52.037 -0.827 0.000 0.622 412 A CB -0.331 18.061 19.000 -1.014 0.000 0.824 412 A HN 0.497 nan 8.150 nan 0.000 0.444 413 Y N -1.973 118.238 120.300 -0.148 0.000 2.675 413 Y HA 0.285 4.863 4.550 0.048 0.000 0.248 413 Y C 0.373 176.233 175.900 -0.067 0.000 1.161 413 Y CA -0.594 57.449 58.100 -0.095 0.000 1.203 413 Y CB -0.046 38.357 38.460 -0.095 0.000 1.262 413 Y HN 0.295 nan 8.280 nan 0.000 0.544 414 N N 1.024 119.759 118.700 0.059 0.000 2.735 414 N HA -0.210 4.559 4.740 0.048 0.000 0.248 414 N C -0.921 174.635 175.510 0.078 0.000 1.083 414 N CA 0.724 53.873 53.050 0.164 0.000 0.703 414 N CB -0.913 37.742 38.487 0.280 0.000 1.005 414 N HN 0.431 nan 8.380 nan 0.000 0.550 415 K N -0.149 120.159 120.400 -0.153 0.000 2.164 415 K HA 0.596 4.944 4.320 0.048 0.000 0.258 415 K C -0.520 175.880 176.600 -0.334 0.000 0.951 415 K CA -0.372 55.856 56.287 -0.098 0.000 0.844 415 K CB 1.089 33.534 32.500 -0.091 0.000 1.099 415 K HN -0.060 nan 8.250 nan 0.000 0.435 416 F N 0.097 120.058 119.950 0.018 0.000 2.588 416 F HA 0.440 4.995 4.527 0.048 0.000 0.314 416 F C 0.223 176.058 175.800 0.058 0.000 1.069 416 F CA -0.545 57.479 58.000 0.039 0.000 0.931 416 F CB 2.291 41.356 39.000 0.109 0.000 1.260 416 F HN 0.625 nan 8.300 nan 0.000 0.465 417 S N 0.606 116.435 115.700 0.214 0.000 2.636 417 S HA 0.382 4.881 4.470 0.048 0.000 0.268 417 S C 0.030 174.722 174.600 0.153 0.000 1.159 417 S CA -0.753 57.533 58.200 0.143 0.000 0.815 417 S CB 1.013 64.254 63.200 0.069 0.000 1.130 417 S HN 0.617 nan 8.310 nan 0.000 0.471 418 I N 1.304 121.953 120.570 0.132 0.000 2.530 418 I HA -0.061 4.138 4.170 0.048 0.000 0.257 418 I C 1.865 178.090 176.117 0.178 0.000 1.179 418 I CA 1.645 63.056 61.300 0.187 0.000 1.440 418 I CB -0.326 37.774 38.000 0.167 0.000 1.087 418 I HN 0.603 nan 8.210 nan 0.000 0.440 419 K N 0.014 120.472 120.400 0.097 0.000 2.217 419 K HA 0.043 4.392 4.320 0.048 0.000 0.202 419 K C 2.216 178.890 176.600 0.124 0.000 1.051 419 K CA 1.090 57.413 56.287 0.060 0.000 0.952 419 K CB -0.516 31.996 32.500 0.021 0.000 0.736 419 K HN 0.311 nan 8.250 nan 0.000 0.453 420 S N 1.568 117.344 115.700 0.127 0.000 2.402 420 S HA -0.103 4.396 4.470 0.048 0.000 0.229 420 S C 1.320 176.100 174.600 0.300 0.000 1.021 420 S CA 1.082 59.365 58.200 0.138 0.000 0.974 420 S CB -0.076 63.168 63.200 0.072 0.000 0.800 420 S HN 0.262 nan 8.310 nan 0.000 0.484 421 D N 1.106 121.703 120.400 0.328 0.000 2.144 421 D HA -0.037 4.632 4.640 0.048 0.000 0.200 421 D C 2.002 178.611 176.300 0.515 0.000 0.978 421 D CA 0.663 54.923 54.000 0.433 0.000 0.833 421 D CB -0.305 40.774 40.800 0.465 0.000 0.961 421 D HN 0.189 nan 8.370 nan 0.000 0.470 422 V N 0.958 121.048 119.914 0.293 0.000 2.343 422 V HA -0.205 3.944 4.120 0.048 0.000 0.247 422 V C 2.208 178.483 176.094 0.303 0.000 1.051 422 V CA 1.285 63.606 62.300 0.035 0.000 1.036 422 V CB -0.488 31.189 31.823 -0.243 0.000 0.654 422 V HN 0.399 nan 8.190 nan 0.000 0.451 423 W N 1.214 122.635 121.300 0.201 0.000 2.358 423 W HA -0.201 4.488 4.660 0.048 0.000 0.303 423 W C 2.439 179.219 176.519 0.435 0.000 1.208 423 W CA 2.198 59.737 57.345 0.324 0.000 1.274 423 W CB -0.394 29.202 29.460 0.226 0.000 1.138 423 W HN 0.297 nan 8.180 nan 0.000 0.515 424 A N 0.131 123.363 122.820 0.688 0.000 1.933 424 A HA -0.222 4.127 4.320 0.048 0.000 0.218 424 A C 1.884 179.775 177.584 0.513 0.000 1.175 424 A CA 1.500 53.910 52.037 0.621 0.000 0.628 424 A CB -1.541 17.780 19.000 0.535 0.000 0.814 424 A HN 0.363 nan 8.150 nan 0.000 0.444 425 F N 1.277 121.425 119.950 0.329 0.000 2.161 425 F HA -0.057 4.499 4.527 0.049 0.000 0.300 425 F C 2.258 178.154 175.800 0.161 0.000 1.089 425 F CA 1.446 59.593 58.000 0.244 0.000 1.282 425 F CB -0.636 38.547 39.000 0.304 0.000 1.010 425 F HN 0.204 nan 8.300 nan 0.000 0.485 426 G N -0.165 108.737 108.800 0.170 0.000 2.418 426 G HA2 -0.219 3.770 3.960 0.048 0.000 0.217 426 G HA3 -0.219 3.770 3.960 0.048 0.000 0.217 426 G C 1.707 176.737 174.900 0.216 0.000 1.158 426 G CA 1.203 46.209 45.100 -0.156 0.000 0.771 426 G HN 0.344 nan 8.290 nan 0.000 0.545 427 V N 0.661 120.853 119.914 0.463 0.000 2.427 427 V HA -0.077 4.072 4.120 0.048 0.000 0.248 427 V C 2.615 178.888 176.094 0.298 0.000 1.051 427 V CA 1.356 63.865 62.300 0.348 0.000 1.048 427 V CB -0.295 31.585 31.823 0.095 0.000 0.666 427 V HN 0.347 nan 8.190 nan 0.000 0.456 428 L N -0.163 121.193 121.223 0.222 0.000 2.083 428 L HA -0.103 4.266 4.340 0.048 0.000 0.209 428 L C 2.149 178.996 176.870 -0.037 0.000 1.083 428 L CA 1.782 56.694 54.840 0.121 0.000 0.752 428 L CB -0.714 41.350 42.059 0.009 0.000 0.899 428 L HN 0.199 nan 8.230 nan 0.000 0.433 429 L N -2.095 119.003 121.223 -0.208 0.000 2.079 429 L HA -0.260 4.109 4.340 0.048 0.000 0.210 429 L C 2.388 179.263 176.870 0.007 0.000 1.081 429 L CA 1.704 56.418 54.840 -0.210 0.000 0.752 429 L CB -0.592 41.305 42.059 -0.270 0.000 0.896 429 L HN 0.497 nan 8.230 nan 0.000 0.433 430 W N 1.191 122.472 121.300 -0.032 0.000 2.381 430 W HA -0.160 4.530 4.660 0.050 0.000 0.301 430 W C 2.425 178.944 176.519 -0.001 0.000 1.205 430 W CA 1.413 58.774 57.345 0.027 0.000 1.285 430 W CB 0.088 29.613 29.460 0.109 0.000 1.133 430 W HN 0.097 nan 8.180 nan 0.000 0.521 431 E N 0.083 120.460 120.200 0.296 0.000 2.077 431 E HA -0.246 4.133 4.350 0.048 0.000 0.193 431 E C 2.096 178.656 176.600 -0.066 0.000 0.989 431 E CA 1.724 58.225 56.400 0.168 0.000 0.800 431 E CB -0.510 29.360 29.700 0.283 0.000 0.746 431 E HN 0.367 nan 8.360 nan 0.000 0.452 432 I N 1.339 121.852 120.570 -0.095 0.000 2.179 432 I HA -0.245 3.954 4.170 0.048 0.000 0.242 432 I C 2.575 178.477 176.117 -0.359 0.000 1.088 432 I CA 0.995 62.169 61.300 -0.210 0.000 1.357 432 I CB -0.335 37.553 38.000 -0.187 0.000 1.051 432 I HN 0.071 nan 8.210 nan 0.000 0.409 433 A N 0.372 123.010 122.820 -0.304 0.000 2.070 433 A HA -0.180 4.169 4.320 0.048 0.000 0.220 433 A C 2.156 179.515 177.584 -0.376 0.000 1.159 433 A CA 2.105 53.947 52.037 -0.327 0.000 0.656 433 A CB -0.919 17.937 19.000 -0.239 0.000 0.800 433 A HN 0.550 nan 8.150 nan 0.000 0.453 434 T N -6.790 107.489 114.554 -0.459 0.000 3.105 434 T HA 0.258 4.636 4.350 0.048 0.000 0.253 434 T C 0.234 174.897 174.700 -0.062 0.000 1.047 434 T CA 0.102 61.985 62.100 -0.363 0.000 0.944 434 T CB -0.656 67.759 68.868 -0.756 0.000 1.016 434 T HN 0.507 nan 8.240 nan 0.000 0.544 435 Y N 1.109 121.316 120.300 -0.154 0.000 3.389 435 Y HA -0.111 4.468 4.550 0.047 0.000 0.213 435 Y C 1.420 177.297 175.900 -0.038 0.000 1.272 435 Y CA 0.876 58.928 58.100 -0.080 0.000 1.444 435 Y CB -1.962 36.450 38.460 -0.079 0.000 1.445 435 Y HN 0.724 nan 8.280 nan 0.000 0.583 436 G N -1.103 107.732 108.800 0.058 0.000 2.131 436 G HA2 -0.299 3.690 3.960 0.048 0.000 0.223 436 G HA3 -0.299 3.690 3.960 0.048 0.000 0.223 436 G C 0.266 175.249 174.900 0.139 0.000 0.990 436 G CA -0.057 45.113 45.100 0.117 0.000 0.671 436 G HN 0.390 nan 8.290 nan 0.000 0.521 437 M N 1.175 120.824 119.600 0.081 0.000 2.226 437 M HA 0.347 4.856 4.480 0.048 0.000 0.324 437 M C 0.847 177.369 176.300 0.370 0.000 1.112 437 M CA 0.220 55.611 55.300 0.152 0.000 1.176 437 M CB 0.681 33.291 32.600 0.016 0.000 1.430 437 M HN 0.189 nan 8.290 nan 0.000 0.462 438 S N 2.722 118.633 115.700 0.351 0.000 2.548 438 S HA 0.319 4.817 4.470 0.048 0.000 0.277 438 S C -2.272 172.480 174.600 0.254 0.000 1.315 438 S CA -1.172 57.219 58.200 0.318 0.000 1.050 438 S CB 0.271 63.608 63.200 0.228 0.000 0.918 438 S HN 0.381 nan 8.310 nan 0.000 0.497 439 P HA 0.073 nan 4.420 nan 0.000 0.268 439 P C -0.724 176.409 177.300 -0.277 0.000 1.208 439 P CA -0.144 62.611 63.100 -0.576 0.000 0.777 439 P CB -0.108 31.173 31.700 -0.699 0.000 0.875 440 Y N -0.445 119.530 120.300 -0.542 0.000 2.976 440 Y HA -0.187 4.392 4.550 0.048 0.000 0.204 440 Y C -1.404 174.432 175.900 -0.107 0.000 1.257 440 Y CA -0.456 57.491 58.100 -0.254 0.000 0.856 440 Y CB -2.421 35.920 38.460 -0.199 0.000 1.222 440 Y HN 0.384 nan 8.280 nan 0.000 0.442 441 P HA 0.013 nan 4.420 nan 0.000 0.260 441 P C 1.253 178.600 177.300 0.080 0.000 1.172 441 P CA 1.863 65.025 63.100 0.102 0.000 0.760 441 P CB 0.942 32.728 31.700 0.144 0.000 0.773 442 G N 3.256 112.097 108.800 0.069 0.000 2.212 442 G HA2 -0.240 3.748 3.960 0.048 0.000 0.266 442 G HA3 -0.240 3.748 3.960 0.048 0.000 0.266 442 G C 0.238 175.153 174.900 0.025 0.000 0.978 442 G CA -0.255 44.872 45.100 0.045 0.000 0.632 442 G HN 0.523 nan 8.290 nan 0.000 0.537 443 I N 3.311 123.898 120.570 0.029 0.000 2.337 443 I HA 0.221 4.420 4.170 0.048 0.000 0.291 443 I C 0.407 176.516 176.117 -0.013 0.000 1.046 443 I CA -1.267 60.027 61.300 -0.009 0.000 1.324 443 I CB 0.324 38.317 38.000 -0.011 0.000 1.409 443 I HN 0.283 nan 8.210 nan 0.000 0.494 444 D N 6.648 127.036 120.400 -0.020 0.000 2.414 444 D HA 0.018 4.687 4.640 0.048 0.000 0.242 444 D C 1.349 177.635 176.300 -0.024 0.000 1.129 444 D CA -0.456 53.539 54.000 -0.009 0.000 0.885 444 D CB 1.790 42.586 40.800 -0.008 0.000 1.198 444 D HN 0.362 nan 8.370 nan 0.000 0.437 445 L N 1.476 122.698 121.223 -0.003 0.000 2.089 445 L HA -0.296 4.073 4.340 0.048 0.000 0.213 445 L C 2.648 179.511 176.870 -0.011 0.000 1.079 445 L CA 1.898 56.736 54.840 -0.003 0.000 0.758 445 L CB -0.658 41.422 42.059 0.034 0.000 0.891 445 L HN 0.493 nan 8.230 nan 0.000 0.433 446 S N -1.457 114.239 115.700 -0.006 0.000 2.447 446 S HA -0.168 4.331 4.470 0.048 0.000 0.233 446 S C 1.748 176.345 174.600 -0.005 0.000 1.006 446 S CA 0.683 58.881 58.200 -0.003 0.000 0.957 446 S CB -0.160 63.038 63.200 -0.004 0.000 0.773 446 S HN 0.468 nan 8.310 nan 0.000 0.507 447 Q N 0.459 120.242 119.800 -0.029 0.000 2.392 447 Q HA 0.235 4.604 4.340 0.048 0.000 0.203 447 Q C 2.097 178.054 176.000 -0.072 0.000 0.917 447 Q CA 0.191 55.968 55.803 -0.043 0.000 0.939 447 Q CB 0.049 28.750 28.738 -0.062 0.000 1.063 447 Q HN 0.512 nan 8.270 nan 0.000 0.516 448 V N 0.483 120.337 119.914 -0.101 0.000 2.255 448 V HA -0.303 3.846 4.120 0.048 0.000 0.247 448 V C 2.026 178.066 176.094 -0.089 0.000 1.051 448 V CA 2.069 64.253 62.300 -0.194 0.000 1.018 448 V CB -0.838 30.801 31.823 -0.307 0.000 0.641 448 V HN 0.323 nan 8.190 nan 0.000 0.445 449 Y N 0.891 121.132 120.300 -0.099 0.000 2.128 449 Y HA -0.255 4.324 4.550 0.048 0.000 0.284 449 Y C 2.704 178.607 175.900 0.004 0.000 1.154 449 Y CA 2.200 60.279 58.100 -0.035 0.000 1.149 449 Y CB -0.286 38.151 38.460 -0.039 0.000 0.976 449 Y HN 0.270 nan 8.280 nan 0.000 0.505 450 E N 0.069 120.263 120.200 -0.009 0.000 2.097 450 E HA -0.246 4.133 4.350 0.048 0.000 0.196 450 E C 2.277 178.796 176.600 -0.134 0.000 1.000 450 E CA 1.661 58.011 56.400 -0.084 0.000 0.804 450 E CB -0.374 29.320 29.700 -0.009 0.000 0.740 450 E HN 0.532 nan 8.360 nan 0.000 0.454 451 L N 0.499 121.664 121.223 -0.096 0.000 1.994 451 L HA -0.219 4.149 4.340 0.048 0.000 0.208 451 L C 2.612 179.499 176.870 0.028 0.000 1.071 451 L CA 0.885 55.699 54.840 -0.043 0.000 0.745 451 L CB -0.401 41.617 42.059 -0.067 0.000 0.892 451 L HN 0.183 nan 8.230 nan 0.000 0.431 452 L N -0.541 120.685 121.223 0.006 0.000 2.081 452 L HA -0.271 4.098 4.340 0.048 0.000 0.212 452 L C 2.554 179.404 176.870 -0.033 0.000 1.080 452 L CA 1.356 56.252 54.840 0.095 0.000 0.754 452 L CB -0.518 41.624 42.059 0.139 0.000 0.893 452 L HN 0.367 nan 8.230 nan 0.000 0.433 453 E N 0.547 120.570 120.200 -0.296 0.000 2.031 453 E HA -0.231 4.148 4.350 0.048 0.000 0.193 453 E C 1.729 178.092 176.600 -0.394 0.000 0.994 453 E CA 1.246 57.309 56.400 -0.561 0.000 0.800 453 E CB 0.107 29.487 29.700 -0.533 0.000 0.752 453 E HN 0.363 nan 8.360 nan 0.000 0.447 454 K N 0.429 120.703 120.400 -0.210 0.000 2.611 454 K HA -0.066 4.283 4.320 0.048 0.000 0.193 454 K C -0.271 176.292 176.600 -0.062 0.000 1.026 454 K CA 0.609 56.820 56.287 -0.128 0.000 1.063 454 K CB 0.140 32.595 32.500 -0.075 0.000 0.839 454 K HN 0.140 nan 8.250 nan 0.000 0.505 455 D N -1.640 118.727 120.400 -0.056 0.000 3.051 455 D HA -0.228 4.441 4.640 0.048 0.000 0.218 455 D C -0.912 175.442 176.300 0.091 0.000 1.129 455 D CA 0.358 54.368 54.000 0.017 0.000 0.868 455 D CB -1.230 39.563 40.800 -0.011 0.000 1.100 455 D HN 0.358 nan 8.370 nan 0.000 0.429 456 Y N 1.004 121.316 120.300 0.020 0.000 2.304 456 Y HA 0.622 5.200 4.550 0.048 0.000 0.327 456 Y C 0.099 176.045 175.900 0.076 0.000 1.209 456 Y CA 0.063 58.188 58.100 0.043 0.000 1.299 456 Y CB 0.621 39.099 38.460 0.030 0.000 1.249 456 Y HN -0.086 nan 8.280 nan 0.000 0.519 457 R N 5.436 125.394 120.500 -0.903 0.000 2.643 457 R HA 0.285 4.653 4.340 0.048 0.000 0.269 457 R C -1.089 174.706 176.300 -0.841 0.000 1.037 457 R CA -1.054 54.679 56.100 -0.612 0.000 0.894 457 R CB 1.857 32.067 30.300 -0.150 0.000 1.238 457 R HN 0.878 nan 8.270 nan 0.000 0.459 458 M N 2.421 121.594 119.600 -0.712 0.000 2.248 458 M HA -0.024 4.485 4.480 0.048 0.000 0.343 458 M C 0.900 177.188 176.300 -0.020 0.000 1.243 458 M CA 0.855 55.855 55.300 -0.499 0.000 1.025 458 M CB 0.165 32.232 32.600 -0.889 0.000 1.759 458 M HN 0.412 nan 8.290 nan 0.000 0.452 459 E N 2.878 123.108 120.200 0.050 0.000 2.392 459 E HA 0.174 4.553 4.350 0.048 0.000 0.259 459 E C -0.248 176.410 176.600 0.096 0.000 1.108 459 E CA -0.853 55.605 56.400 0.097 0.000 0.916 459 E CB 0.589 30.317 29.700 0.047 0.000 0.989 459 E HN 0.552 nan 8.360 nan 0.000 0.432 460 R N 2.226 122.494 120.500 -0.387 0.000 2.458 460 R HA 0.080 4.449 4.340 0.048 0.000 0.303 460 R C -2.061 174.106 176.300 -0.222 0.000 1.013 460 R CA -1.107 54.558 56.100 -0.724 0.000 1.026 460 R CB -0.057 29.499 30.300 -1.241 0.000 0.948 460 R HN 0.391 nan 8.270 nan 0.000 0.417 461 P HA -0.061 nan 4.420 nan 0.000 0.269 461 P C -1.011 176.216 177.300 -0.122 0.000 1.215 461 P CA -0.154 62.871 63.100 -0.126 0.000 0.780 461 P CB 0.505 32.039 31.700 -0.277 0.000 0.898 462 E N 1.066 121.210 120.200 -0.094 0.000 2.415 462 E HA 0.178 4.557 4.350 0.048 0.000 0.260 462 E C 1.050 177.617 176.600 -0.056 0.000 1.016 462 E CA 0.843 57.203 56.400 -0.066 0.000 0.924 462 E CB -0.632 29.040 29.700 -0.047 0.000 0.961 462 E HN 0.739 nan 8.360 nan 0.000 0.459 463 G N 3.397 112.169 108.800 -0.048 0.000 2.225 463 G HA2 -0.331 3.658 3.960 0.048 0.000 0.254 463 G HA3 -0.331 3.658 3.960 0.048 0.000 0.254 463 G C 0.361 175.241 174.900 -0.032 0.000 0.988 463 G CA 0.053 45.137 45.100 -0.028 0.000 0.625 463 G HN 0.732 nan 8.290 nan 0.000 0.527 464 C N 4.526 123.793 119.300 -0.056 0.000 2.627 464 C HA 0.573 5.062 4.460 0.048 0.000 0.404 464 C C -0.792 174.181 174.990 -0.027 0.000 1.340 464 C CA -1.590 57.402 59.018 -0.045 0.000 1.758 464 C CB 0.019 27.725 27.740 -0.058 0.000 2.501 464 C HN 0.485 nan 8.230 nan 0.000 0.588 465 P HA 0.022 nan 4.420 nan 0.000 0.266 465 P C 0.457 177.765 177.300 0.014 0.000 1.195 465 P CA 0.574 63.672 63.100 -0.004 0.000 0.768 465 P CB 0.502 32.200 31.700 -0.003 0.000 0.838 466 E N 2.786 122.991 120.200 0.010 0.000 2.085 466 E HA -0.238 4.141 4.350 0.048 0.000 0.194 466 E C 1.818 178.447 176.600 0.048 0.000 0.994 466 E CA 1.286 57.713 56.400 0.045 0.000 0.801 466 E CB -0.025 29.688 29.700 0.022 0.000 0.743 466 E HN 0.400 nan 8.360 nan 0.000 0.453 467 K N 0.059 120.452 120.400 -0.011 0.000 2.097 467 K HA -0.122 4.227 4.320 0.048 0.000 0.206 467 K C 2.007 178.550 176.600 -0.095 0.000 1.049 467 K CA 1.258 57.509 56.287 -0.060 0.000 0.933 467 K CB 0.086 32.531 32.500 -0.091 0.000 0.717 467 K HN 0.045 nan 8.250 nan 0.000 0.442 468 V N 0.518 120.390 119.914 -0.071 0.000 2.427 468 V HA -0.222 3.926 4.120 0.048 0.000 0.248 468 V C 1.969 178.055 176.094 -0.015 0.000 1.051 468 V CA 1.557 63.816 62.300 -0.068 0.000 1.048 468 V CB -0.567 31.263 31.823 0.011 0.000 0.666 468 V HN 0.376 nan 8.190 nan 0.000 0.456 469 Y N 1.132 121.374 120.300 -0.097 0.000 2.352 469 Y HA -0.149 4.430 4.550 0.048 0.000 0.292 469 Y C 2.384 178.196 175.900 -0.147 0.000 1.136 469 Y CA 1.646 59.681 58.100 -0.108 0.000 1.227 469 Y CB -0.051 38.373 38.460 -0.061 0.000 0.991 469 Y HN 0.376 nan 8.280 nan 0.000 0.545 470 E N -0.237 119.866 120.200 -0.162 0.000 2.107 470 E HA -0.162 4.216 4.350 0.048 0.000 0.191 470 E C 2.159 178.591 176.600 -0.280 0.000 0.982 470 E CA 1.171 57.435 56.400 -0.227 0.000 0.809 470 E CB -0.193 29.441 29.700 -0.110 0.000 0.756 470 E HN 0.444 nan 8.360 nan 0.000 0.459 471 L N 0.342 121.428 121.223 -0.230 0.000 2.027 471 L HA -0.171 4.198 4.340 0.048 0.000 0.206 471 L C 2.598 179.270 176.870 -0.329 0.000 1.074 471 L CA 0.966 55.693 54.840 -0.189 0.000 0.745 471 L CB -0.209 41.806 42.059 -0.072 0.000 0.898 471 L HN 0.254 nan 8.230 nan 0.000 0.433 472 M N -0.966 118.364 119.600 -0.451 0.000 2.144 472 M HA -0.252 4.257 4.480 0.048 0.000 0.260 472 M C 2.312 177.835 176.300 -1.294 0.000 1.067 472 M CA 1.692 56.472 55.300 -0.867 0.000 1.095 472 M CB -0.067 32.081 32.600 -0.754 0.000 1.365 472 M HN 0.101 nan 8.290 nan 0.000 0.406 473 R N -0.317 119.637 120.500 -0.910 0.000 2.119 473 R HA 0.087 4.456 4.340 0.048 0.000 0.222 473 R C 2.099 178.166 176.300 -0.389 0.000 1.088 473 R CA 1.318 57.025 56.100 -0.654 0.000 0.984 473 R CB -1.008 28.968 30.300 -0.541 0.000 0.884 473 R HN 0.489 nan 8.270 nan 0.000 0.447 474 A N -0.105 122.513 122.820 -0.336 0.000 2.014 474 A HA -0.118 4.231 4.320 0.048 0.000 0.218 474 A C 2.367 179.842 177.584 -0.181 0.000 1.163 474 A CA 1.101 53.023 52.037 -0.190 0.000 0.652 474 A CB -0.615 18.294 19.000 -0.152 0.000 0.808 474 A HN 0.342 nan 8.150 nan 0.000 0.449 475 C N -2.163 116.938 119.300 -0.332 0.000 2.448 475 C HA -0.046 4.442 4.460 0.048 0.000 0.280 475 C C 1.366 176.248 174.990 -0.180 0.000 1.398 475 C CA -0.113 58.737 59.018 -0.279 0.000 1.774 475 C CB -1.325 26.175 27.740 -0.400 0.000 1.888 475 C HN 0.826 nan 8.230 nan 0.000 0.519 476 W N 0.598 121.694 121.300 -0.341 0.000 3.194 476 W HA 0.306 4.994 4.660 0.047 0.000 0.408 476 W C 0.476 177.031 176.519 0.060 0.000 1.072 476 W CA -0.626 56.360 57.345 -0.599 0.000 1.953 476 W CB -1.135 27.759 29.460 -0.943 0.000 1.091 476 W HN 0.339 nan 8.180 nan 0.000 0.699 477 Q N 0.570 120.541 119.800 0.285 0.000 2.300 477 Q HA -0.126 4.243 4.340 0.048 0.000 0.280 477 Q C 1.488 177.761 176.000 0.456 0.000 1.033 477 Q CA 0.216 56.199 55.803 0.301 0.000 0.903 477 Q CB 0.843 29.683 28.738 0.169 0.000 1.195 477 Q HN 0.383 nan 8.270 nan 0.000 0.386 478 W N 4.383 125.843 121.300 0.267 0.000 2.331 478 W HA -0.205 4.483 4.660 0.048 0.000 0.291 478 W C 0.033 176.630 176.519 0.130 0.000 1.214 478 W CA 1.091 58.561 57.345 0.208 0.000 1.228 478 W CB 0.305 29.836 29.460 0.119 0.000 1.135 478 W HN 0.584 nan 8.180 nan 0.000 0.537 479 N N 0.711 119.534 118.700 0.205 0.000 2.439 479 N HA 0.175 4.943 4.740 0.048 0.000 0.249 479 N C -1.860 173.672 175.510 0.036 0.000 1.003 479 N CA -1.854 51.242 53.050 0.077 0.000 0.942 479 N CB 1.374 39.958 38.487 0.161 0.000 1.115 479 N HN -0.291 nan 8.380 nan 0.000 0.505 480 P HA -0.249 nan 4.420 nan 0.000 0.218 480 P C 0.643 177.945 177.300 0.003 0.000 1.165 480 P CA 1.913 65.001 63.100 -0.019 0.000 0.922 480 P CB 0.047 31.711 31.700 -0.060 0.000 0.794 481 S N -1.999 113.702 115.700 0.001 0.000 2.595 481 S HA -0.078 4.421 4.470 0.048 0.000 0.235 481 S C 1.110 175.716 174.600 0.010 0.000 0.974 481 S CA 0.878 59.079 58.200 0.002 0.000 0.942 481 S CB -0.746 62.455 63.200 0.002 0.000 0.766 481 S HN 0.186 nan 8.310 nan 0.000 0.536 482 D N 1.215 121.630 120.400 0.026 0.000 2.392 482 D HA 0.114 4.783 4.640 0.048 0.000 0.206 482 D C 0.473 176.781 176.300 0.014 0.000 1.046 482 D CA 0.143 54.161 54.000 0.030 0.000 0.865 482 D CB 0.242 41.079 40.800 0.062 0.000 0.969 482 D HN 0.438 nan 8.370 nan 0.000 0.509 483 R N 2.205 122.712 120.500 0.012 0.000 2.490 483 R HA 0.247 4.616 4.340 0.048 0.000 0.280 483 R C -2.095 174.164 176.300 -0.069 0.000 1.077 483 R CA -1.224 54.864 56.100 -0.019 0.000 1.065 483 R CB 0.345 30.650 30.300 0.008 0.000 1.003 483 R HN 0.034 nan 8.270 nan 0.000 0.470 484 P HA -0.040 nan 4.420 nan 0.000 0.272 484 P C -0.503 176.684 177.300 -0.189 0.000 1.254 484 P CA -0.294 62.737 63.100 -0.115 0.000 0.795 484 P CB 0.662 32.299 31.700 -0.106 0.000 1.022 485 S N -0.845 114.766 115.700 -0.148 0.000 2.669 485 S HA 0.280 4.779 4.470 0.048 0.000 0.270 485 S C 0.917 175.394 174.600 -0.205 0.000 1.225 485 S CA -0.419 57.685 58.200 -0.161 0.000 0.991 485 S CB 0.041 63.216 63.200 -0.042 0.000 0.987 485 S HN 0.231 nan 8.310 nan 0.000 0.552 486 F N 0.480 120.390 119.950 -0.067 0.000 2.502 486 F HA 0.189 4.745 4.527 0.048 0.000 0.298 486 F C 2.556 178.338 175.800 -0.031 0.000 1.111 486 F CA 0.687 58.619 58.000 -0.113 0.000 1.445 486 F CB -0.886 38.028 39.000 -0.144 0.000 1.081 486 F HN 0.777 nan 8.300 nan 0.000 0.558 487 A N -0.078 122.831 122.820 0.148 0.000 1.929 487 A HA -0.138 4.211 4.320 0.048 0.000 0.216 487 A C 2.113 179.768 177.584 0.119 0.000 1.176 487 A CA 1.477 53.593 52.037 0.132 0.000 0.628 487 A CB -0.479 18.573 19.000 0.087 0.000 0.816 487 A HN 0.406 nan 8.150 nan 0.000 0.444 488 E N -0.164 120.074 120.200 0.063 0.000 2.076 488 E HA -0.050 4.329 4.350 0.048 0.000 0.190 488 E C 1.832 178.472 176.600 0.066 0.000 0.979 488 E CA 0.979 57.404 56.400 0.041 0.000 0.807 488 E CB -0.270 29.428 29.700 -0.003 0.000 0.761 488 E HN 0.656 nan 8.360 nan 0.000 0.454 489 I N 1.206 121.818 120.570 0.069 0.000 2.286 489 I HA -0.280 3.919 4.170 0.048 0.000 0.248 489 I C 2.705 179.002 176.117 0.299 0.000 1.115 489 I CA 1.203 62.593 61.300 0.151 0.000 1.392 489 I CB -0.438 37.575 38.000 0.021 0.000 1.065 489 I HN 0.257 nan 8.210 nan 0.000 0.418 490 H N 0.629 119.793 119.070 0.157 0.000 2.428 490 H HA -0.171 4.414 4.556 0.047 0.000 0.296 490 H C 2.210 177.647 175.328 0.181 0.000 1.062 490 H CA 1.383 57.535 56.048 0.173 0.000 1.350 490 H CB 0.371 30.197 29.762 0.107 0.000 1.403 490 H HN 0.267 nan 8.280 nan 0.000 0.533 491 Q N 0.992 120.831 119.800 0.066 0.000 2.079 491 Q HA -0.043 4.326 4.340 0.048 0.000 0.200 491 Q C 2.400 178.392 176.000 -0.013 0.000 0.974 491 Q CA 1.865 57.670 55.803 0.002 0.000 0.840 491 Q CB -0.485 28.280 28.738 0.045 0.000 0.898 491 Q HN 0.489 nan 8.270 nan 0.000 0.430 492 A N -0.445 122.382 122.820 0.012 0.000 1.851 492 A HA -0.167 4.182 4.320 0.048 0.000 0.216 492 A C 1.970 179.489 177.584 -0.108 0.000 1.195 492 A CA 1.654 53.649 52.037 -0.070 0.000 0.622 492 A CB -1.124 17.802 19.000 -0.123 0.000 0.831 492 A HN 0.472 nan 8.150 nan 0.000 0.444 493 F N 0.119 120.071 119.950 0.002 0.000 2.171 493 F HA -0.126 4.430 4.527 0.048 0.000 0.300 493 F C 2.567 178.383 175.800 0.028 0.000 1.090 493 F CA 1.526 59.545 58.000 0.032 0.000 1.293 493 F CB -0.167 38.870 39.000 0.062 0.000 1.013 493 F HN 0.200 nan 8.300 nan 0.000 0.486 494 E N 0.018 120.261 120.200 0.072 0.000 2.049 494 E HA -0.192 4.187 4.350 0.048 0.000 0.198 494 E C 2.267 178.929 176.600 0.102 0.000 1.007 494 E CA 2.037 58.460 56.400 0.038 0.000 0.809 494 E CB -0.754 28.868 29.700 -0.130 0.000 0.749 494 E HN 0.303 nan 8.360 nan 0.000 0.450 495 T N 1.177 115.753 114.554 0.036 0.000 2.720 495 T HA -0.136 4.243 4.350 0.048 0.000 0.268 495 T C 2.009 176.724 174.700 0.026 0.000 1.037 495 T CA 1.484 63.594 62.100 0.017 0.000 1.144 495 T CB -0.151 68.706 68.868 -0.018 0.000 0.864 495 T HN 0.157 nan 8.240 nan 0.000 0.444 496 M N -0.242 119.376 119.600 0.031 0.000 2.254 496 M HA 0.059 4.568 4.480 0.048 0.000 0.265 496 M C 2.006 178.391 176.300 0.141 0.000 1.066 496 M CA 1.209 56.532 55.300 0.039 0.000 1.123 496 M CB -0.317 32.266 32.600 -0.029 0.000 1.388 496 M HN 0.197 nan 8.290 nan 0.000 0.425 497 F N 1.183 121.169 119.950 0.060 0.000 2.206 497 F HA -0.160 4.395 4.527 0.047 0.000 0.298 497 F C 2.486 178.315 175.800 0.049 0.000 1.090 497 F CA 1.582 59.635 58.000 0.087 0.000 1.323 497 F CB -0.415 38.676 39.000 0.152 0.000 1.028 497 F HN 0.141 nan 8.300 nan 0.000 0.492 498 Q N 0.649 120.404 119.800 -0.076 0.000 2.020 498 Q HA -0.220 4.148 4.340 0.048 0.000 0.198 498 Q C 2.109 178.011 176.000 -0.163 0.000 0.974 498 Q CA 1.860 57.548 55.803 -0.192 0.000 0.829 498 Q CB -0.415 28.286 28.738 -0.061 0.000 0.894 498 Q HN 0.689 nan 8.270 nan 0.000 0.433 499 E N -0.455 119.697 120.200 -0.080 0.000 2.463 499 E HA -0.139 4.240 4.350 0.048 0.000 0.201 499 E C 1.613 178.167 176.600 -0.075 0.000 1.045 499 E CA 1.220 57.580 56.400 -0.066 0.000 0.872 499 E CB -0.059 29.618 29.700 -0.038 0.000 0.797 499 E HN 0.117 nan 8.360 nan 0.000 0.538 500 S N -0.280 115.360 115.700 -0.100 0.000 2.470 500 S HA 0.050 4.549 4.470 0.048 0.000 0.222 500 S C 1.803 176.312 174.600 -0.150 0.000 1.024 500 S CA 0.457 58.607 58.200 -0.083 0.000 0.931 500 S CB 0.058 63.253 63.200 -0.009 0.000 0.791 500 S HN 0.271 nan 8.310 nan 0.000 0.513 501 S N 1.199 116.733 115.700 -0.278 0.000 2.461 501 S HA 0.140 4.638 4.470 0.048 0.000 0.228 501 S C 1.427 175.924 174.600 -0.171 0.000 1.005 501 S CA 0.488 58.510 58.200 -0.297 0.000 0.942 501 S CB -0.179 62.734 63.200 -0.477 0.000 0.776 501 S HN 0.380 nan 8.310 nan 0.000 0.514 502 I N 2.170 122.658 120.570 -0.137 0.000 2.206 502 I HA -0.106 4.093 4.170 0.048 0.000 0.239 502 I C 2.612 178.689 176.117 -0.067 0.000 1.078 502 I CA 1.317 62.563 61.300 -0.090 0.000 1.367 502 I CB -0.864 37.092 38.000 -0.073 0.000 1.078 502 I HN 0.308 nan 8.210 nan 0.000 0.413 503 S N 0.533 116.197 115.700 -0.060 0.000 2.440 503 S HA -0.229 4.270 4.470 0.048 0.000 0.240 503 S C 1.785 176.360 174.600 -0.041 0.000 1.014 503 S CA 1.518 59.692 58.200 -0.043 0.000 0.980 503 S CB -1.643 61.536 63.200 -0.035 0.000 0.775 503 S HN 0.548 nan 8.310 nan 0.000 0.499 504 D N 1.553 121.921 120.400 -0.054 0.000 2.092 504 D HA 0.054 4.723 4.640 0.048 0.000 0.203 504 D C 2.219 178.493 176.300 -0.042 0.000 0.978 504 D CA 1.777 55.749 54.000 -0.047 0.000 0.861 504 D CB -1.639 39.124 40.800 -0.062 0.000 1.005 504 D HN 0.736 nan 8.370 nan 0.000 0.450 505 E N -0.686 119.483 120.200 -0.052 0.000 2.448 505 E HA 0.342 4.721 4.350 0.048 0.000 0.203 505 E C 1.358 177.938 176.600 -0.034 0.000 1.046 505 E CA 1.234 57.608 56.400 -0.042 0.000 0.871 505 E CB -1.719 27.951 29.700 -0.050 0.000 0.790 505 E HN 1.247 nan 8.360 nan 0.000 0.545 506 V N 0.000 119.894 119.914 -0.034 0.000 2.409 506 V HA 0.000 4.149 4.120 0.048 0.000 0.244 506 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 506 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 506 V HN 0.000 nan 8.190 nan 0.000 0.556