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 3a77_1_D DATA FIRST_RESID 190 DATA SEQUENCE NPLKRLLVPG EEWEFEVTAF YRGRQVFQQT ISCPEGLRLV GXXXXXXXLP DATA SEQUENCE GWPVTLPDPG MSLTDRGVMS YVRHVLScLG GGLALWRAGQ WLWAQRLGHc DATA SEQUENCE HTYWAVSEEL LPNSGHGPDG EVPKDKEGGV FDLGPFIVDL ITFTEGSGRS DATA SEQUENCE PRYALWFCVG ESWPQDQPWT KRLVMVKVVP TCLRALVEMA RVGGASXLEN DATA SEQUENCE TVDLHISNSH PLXLTSDQYK AYLQDLVEGM DFQGPGE 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 190 N HA 0.000 nan 4.740 nan 0.000 0.220 190 N C 0.000 175.324 175.510 -0.311 0.000 1.280 190 N CA 0.000 52.886 53.050 -0.274 0.000 0.885 190 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 191 P HA -0.108 nan 4.420 nan 0.000 0.220 191 P C 1.160 178.355 177.300 -0.175 0.000 1.148 191 P CA 0.753 63.690 63.100 -0.272 0.000 0.803 191 P CB 0.413 31.942 31.700 -0.284 0.000 0.782 192 L N -0.781 120.328 121.223 -0.189 0.000 2.376 192 L HA -0.037 4.301 4.340 -0.003 0.000 0.219 192 L C 2.367 179.235 176.870 -0.004 0.000 1.133 192 L CA 0.879 55.689 54.840 -0.050 0.000 0.816 192 L CB -0.718 41.351 42.059 0.017 0.000 0.933 192 L HN -0.081 nan 8.230 nan 0.000 0.449 193 K N 0.225 120.614 120.400 -0.019 0.000 2.283 193 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 193 K C 1.995 178.623 176.600 0.047 0.000 1.048 193 K CA 0.605 56.909 56.287 0.029 0.000 0.948 193 K CB -0.127 32.384 32.500 0.018 0.000 0.742 193 K HN 0.199 nan 8.250 nan 0.000 0.458 194 R N 0.897 121.410 120.500 0.022 0.000 2.237 194 R HA 0.023 4.361 4.340 -0.003 0.000 0.219 194 R C 2.186 178.547 176.300 0.102 0.000 1.080 194 R CA 0.443 56.568 56.100 0.041 0.000 0.995 194 R CB -0.748 29.554 30.300 0.003 0.000 0.875 194 R HN 0.254 nan 8.270 nan 0.000 0.462 195 L N -0.015 121.278 121.223 0.117 0.000 2.191 195 L HA -0.132 4.206 4.340 -0.003 0.000 0.212 195 L C 2.010 179.134 176.870 0.423 0.000 1.103 195 L CA 1.060 56.050 54.840 0.249 0.000 0.769 195 L CB -0.263 41.885 42.059 0.150 0.000 0.908 195 L HN 0.117 nan 8.230 nan 0.000 0.438 196 L N -0.800 120.569 121.223 0.243 0.000 2.298 196 L HA 0.061 4.400 4.340 -0.003 0.000 0.209 196 L C 0.991 177.938 176.870 0.129 0.000 1.084 196 L CA -0.296 54.657 54.840 0.188 0.000 0.816 196 L CB -0.033 42.112 42.059 0.144 0.000 0.967 196 L HN 0.055 nan 8.230 nan 0.000 0.460 197 V N -1.377 118.605 119.914 0.114 0.000 2.720 197 V HA -0.017 4.101 4.120 -0.003 0.000 0.307 197 V C -0.871 175.271 176.094 0.080 0.000 1.071 197 V CA -1.122 61.229 62.300 0.084 0.000 1.199 197 V CB -0.307 31.557 31.823 0.069 0.000 0.900 197 V HN 0.081 nan 8.190 nan 0.000 0.494 198 P HA -0.139 nan 4.420 nan 0.000 0.216 198 P C 1.519 178.853 177.300 0.056 0.000 1.154 198 P CA 2.276 65.410 63.100 0.057 0.000 0.865 198 P CB -0.131 31.599 31.700 0.051 0.000 0.789 199 G N -0.256 108.576 108.800 0.054 0.000 2.598 199 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.215 199 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.215 199 G C 0.781 175.719 174.900 0.064 0.000 1.131 199 G CA 0.100 45.231 45.100 0.052 0.000 0.785 199 G HN 0.234 nan 8.290 nan 0.000 0.539 200 E N 1.321 121.572 120.200 0.085 0.000 2.257 200 E HA 0.182 4.530 4.350 -0.003 0.000 0.278 200 E C -0.311 176.386 176.600 0.161 0.000 1.049 200 E CA 0.086 56.557 56.400 0.119 0.000 0.876 200 E CB 0.976 30.771 29.700 0.159 0.000 1.035 200 E HN 0.443 nan 8.360 nan 0.000 0.419 201 E N 2.782 123.070 120.200 0.147 0.000 2.146 201 E HA 0.134 4.482 4.350 -0.003 0.000 0.282 201 E C -0.591 176.155 176.600 0.244 0.000 0.989 201 E CA -0.614 55.888 56.400 0.170 0.000 0.799 201 E CB 0.793 30.558 29.700 0.108 0.000 1.088 201 E HN 0.240 nan 8.360 nan 0.000 0.397 202 W N 2.229 123.478 121.300 -0.085 0.000 2.261 202 W HA 0.131 4.789 4.660 -0.003 0.000 0.323 202 W C 0.678 176.925 176.519 -0.453 0.000 1.243 202 W CA -0.714 56.435 57.345 -0.326 0.000 1.210 202 W CB 0.377 29.501 29.460 -0.559 0.000 1.149 202 W HN 0.482 nan 8.180 nan 0.000 0.562 203 E N 2.611 122.661 120.200 -0.249 0.000 2.259 203 E HA 0.351 4.699 4.350 -0.003 0.000 0.281 203 E C -1.508 174.842 176.600 -0.416 0.000 1.027 203 E CA -0.310 55.958 56.400 -0.220 0.000 0.838 203 E CB 0.440 30.058 29.700 -0.136 0.000 1.066 203 E HN 0.206 nan 8.360 nan 0.000 0.401 204 F N 2.661 122.613 119.950 0.004 0.000 2.467 204 F HA 0.236 4.761 4.527 -0.004 0.000 0.336 204 F C 0.289 176.067 175.800 -0.038 0.000 1.123 204 F CA -0.854 57.146 58.000 0.000 0.000 0.964 204 F CB 1.765 40.791 39.000 0.043 0.000 1.136 204 F HN 0.462 nan 8.300 nan 0.000 0.447 205 E N 3.500 123.762 120.200 0.102 0.000 2.115 205 E HA 0.440 4.788 4.350 -0.003 0.000 0.282 205 E C -1.450 175.190 176.600 0.067 0.000 0.987 205 E CA -0.415 56.002 56.400 0.029 0.000 0.797 205 E CB 1.179 30.855 29.700 -0.040 0.000 1.086 205 E HN 0.438 nan 8.360 nan 0.000 0.397 206 V N 4.581 124.544 119.914 0.082 0.000 2.370 206 V HA 0.313 4.431 4.120 -0.003 0.000 0.279 206 V C -0.178 175.984 176.094 0.113 0.000 1.029 206 V CA -0.468 61.907 62.300 0.126 0.000 0.870 206 V CB 1.640 33.592 31.823 0.214 0.000 0.984 206 V HN 0.698 nan 8.190 nan 0.000 0.451 207 T N 4.297 118.892 114.554 0.068 0.000 2.840 207 T HA 0.725 5.073 4.350 -0.003 0.000 0.287 207 T C -0.119 174.565 174.700 -0.027 0.000 0.991 207 T CA -0.330 61.752 62.100 -0.030 0.000 0.964 207 T CB 1.665 70.485 68.868 -0.080 0.000 0.954 207 T HN 0.868 nan 8.240 nan 0.000 0.438 208 A N 3.054 125.807 122.820 -0.112 0.000 2.325 208 A HA 0.921 5.239 4.320 -0.003 0.000 0.333 208 A C -1.204 176.141 177.584 -0.399 0.000 1.155 208 A CA -0.633 51.362 52.037 -0.070 0.000 0.814 208 A CB 0.547 19.507 19.000 -0.066 0.000 1.206 208 A HN 0.696 nan 8.150 nan 0.000 0.482 209 F N 0.713 120.697 119.950 0.055 0.000 2.547 209 F HA 0.512 5.037 4.527 -0.003 0.000 0.316 209 F C -1.110 174.797 175.800 0.177 0.000 1.121 209 F CA -0.528 57.509 58.000 0.061 0.000 0.911 209 F CB 1.774 40.881 39.000 0.178 0.000 1.179 209 F HN 0.418 nan 8.300 nan 0.000 0.443 210 Y N 1.961 122.421 120.300 0.267 0.000 2.356 210 Y HA 0.442 4.990 4.550 -0.003 0.000 0.334 210 Y C 0.765 176.757 175.900 0.153 0.000 0.958 210 Y CA -1.998 56.214 58.100 0.187 0.000 1.196 210 Y CB 1.235 39.778 38.460 0.137 0.000 1.137 210 Y HN 0.678 nan 8.280 nan 0.000 0.485 211 R N 2.069 122.732 120.500 0.272 0.000 3.333 211 R HA -0.237 4.101 4.340 -0.003 0.000 0.256 211 R C 1.003 177.373 176.300 0.118 0.000 1.010 211 R CA 0.963 57.141 56.100 0.130 0.000 0.680 211 R CB -1.354 29.003 30.300 0.094 0.000 1.102 211 R HN 1.243 nan 8.270 nan 0.000 0.440 212 G N -0.278 108.608 108.800 0.143 0.000 2.212 212 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.266 212 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.266 212 G C 0.067 175.132 174.900 0.276 0.000 0.978 212 G CA 0.610 45.776 45.100 0.110 0.000 0.632 212 G HN 0.571 nan 8.290 nan 0.000 0.537 213 R N 0.959 121.635 120.500 0.294 0.000 2.229 213 R HA 0.502 4.840 4.340 -0.003 0.000 0.328 213 R C 0.473 176.893 176.300 0.200 0.000 1.009 213 R CA -0.496 55.752 56.100 0.246 0.000 0.864 213 R CB 0.472 30.864 30.300 0.153 0.000 1.085 213 R HN 0.370 nan 8.270 nan 0.000 0.453 214 Q N 3.533 123.395 119.800 0.104 0.000 2.255 214 Q HA 0.067 4.405 4.340 -0.003 0.000 0.280 214 Q C 0.295 176.155 176.000 -0.234 0.000 1.068 214 Q CA -0.029 55.566 55.803 -0.347 0.000 0.911 214 Q CB 0.942 29.478 28.738 -0.336 0.000 1.157 214 Q HN 0.675 nan 8.270 nan 0.000 0.380 215 V N 2.082 121.802 119.914 -0.323 0.000 3.432 215 V HA 0.486 4.604 4.120 -0.003 0.000 0.298 215 V C -0.385 175.658 176.094 -0.086 0.000 1.464 215 V CA -0.323 61.846 62.300 -0.219 0.000 1.046 215 V CB -0.064 31.521 31.823 -0.397 0.000 0.887 215 V HN 0.626 nan 8.190 nan 0.000 0.441 216 F N 0.588 120.343 119.950 -0.325 0.000 2.708 216 F HA 0.696 5.221 4.527 -0.004 0.000 0.309 216 F C -1.440 174.230 175.800 -0.217 0.000 1.120 216 F CA -0.451 57.417 58.000 -0.219 0.000 0.978 216 F CB 1.645 40.536 39.000 -0.182 0.000 1.283 216 F HN 0.104 nan 8.300 nan 0.000 0.439 217 Q N 4.475 123.701 119.800 -0.957 0.000 2.352 217 Q HA 0.457 4.795 4.340 -0.003 0.000 0.270 217 Q C -2.180 173.328 176.000 -0.821 0.000 1.006 217 Q CA -0.598 54.823 55.803 -0.636 0.000 0.880 217 Q CB 2.347 30.884 28.738 -0.336 0.000 1.392 217 Q HN 0.853 nan 8.270 nan 0.000 0.401 218 Q N 1.648 121.182 119.800 -0.443 0.000 2.386 218 Q HA 0.459 4.797 4.340 -0.003 0.000 0.274 218 Q C -1.707 174.245 176.000 -0.081 0.000 1.011 218 Q CA -0.447 55.199 55.803 -0.263 0.000 0.867 218 Q CB 2.544 31.182 28.738 -0.166 0.000 1.409 218 Q HN 0.605 nan 8.270 nan 0.000 0.395 219 T N 4.064 118.564 114.554 -0.090 0.000 2.795 219 T HA 0.591 4.939 4.350 -0.003 0.000 0.282 219 T C -0.559 174.085 174.700 -0.094 0.000 0.980 219 T CA -0.388 61.673 62.100 -0.066 0.000 1.012 219 T CB 0.463 69.278 68.868 -0.088 0.000 0.936 219 T HN 0.359 nan 8.240 nan 0.000 0.457 220 I N 2.266 122.805 120.570 -0.053 0.000 2.608 220 I HA 0.487 4.655 4.170 -0.003 0.000 0.295 220 I C -0.058 176.033 176.117 -0.044 0.000 1.049 220 I CA -0.731 60.472 61.300 -0.161 0.000 1.063 220 I CB 2.174 40.089 38.000 -0.141 0.000 1.248 220 I HN 0.516 nan 8.210 nan 0.000 0.424 221 S N 3.754 119.353 115.700 -0.167 0.000 2.594 221 S HA 0.642 5.110 4.470 -0.003 0.000 0.296 221 S C -1.060 173.513 174.600 -0.045 0.000 1.124 221 S CA -0.521 57.663 58.200 -0.027 0.000 1.011 221 S CB 2.000 65.167 63.200 -0.054 0.000 1.016 221 S HN 0.761 nan 8.310 nan 0.000 0.485 222 C N 5.260 124.627 119.300 0.112 0.000 3.113 222 C HA 0.484 4.943 4.460 -0.003 0.000 0.376 222 C C -2.162 172.930 174.990 0.170 0.000 1.077 222 C CA -1.391 57.718 59.018 0.152 0.000 1.253 222 C CB 0.893 28.778 27.740 0.242 0.000 1.637 222 C HN 0.646 nan 8.230 nan 0.000 0.535 223 P HA -0.069 nan 4.420 nan 0.000 0.215 223 P C 0.579 177.943 177.300 0.106 0.000 1.153 223 P CA 1.554 64.720 63.100 0.110 0.000 0.853 223 P CB 0.236 31.983 31.700 0.077 0.000 0.788 224 E N -0.827 119.424 120.200 0.086 0.000 2.403 224 E HA 0.304 4.652 4.350 -0.003 0.000 0.187 224 E C 1.192 177.837 176.600 0.076 0.000 1.073 224 E CA 0.392 56.803 56.400 0.020 0.000 0.888 224 E CB -0.742 28.933 29.700 -0.042 0.000 1.035 224 E HN 0.144 nan 8.360 nan 0.000 0.471 225 G N 0.417 109.317 108.800 0.165 0.000 2.562 225 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.250 225 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.250 225 G C -0.487 174.483 174.900 0.118 0.000 1.269 225 G CA -0.106 45.082 45.100 0.148 0.000 0.919 225 G HN 0.360 nan 8.290 nan 0.000 0.574 226 L N -3.130 118.119 121.223 0.044 0.000 2.341 226 L HA 1.029 5.367 4.340 -0.003 0.000 0.254 226 L C -0.063 176.823 176.870 0.027 0.000 1.040 226 L CA -1.332 53.554 54.840 0.078 0.000 0.837 226 L CB 1.934 44.019 42.059 0.043 0.000 1.425 226 L HN 0.833 nan 8.230 nan 0.000 0.414 227 R N 0.937 121.456 120.500 0.032 0.000 2.514 227 R HA 0.605 4.943 4.340 -0.003 0.000 0.296 227 R C -1.693 174.588 176.300 -0.031 0.000 1.012 227 R CA -0.821 55.264 56.100 -0.024 0.000 0.897 227 R CB 1.885 32.163 30.300 -0.036 0.000 1.184 227 R HN 0.424 nan 8.270 nan 0.000 0.440 228 L N 4.623 125.802 121.223 -0.073 0.000 2.315 228 L HA 0.286 4.624 4.340 -0.003 0.000 0.283 228 L C 0.144 176.976 176.870 -0.063 0.000 1.089 228 L CA -0.095 54.702 54.840 -0.071 0.000 0.833 228 L CB 1.029 43.036 42.059 -0.088 0.000 1.170 228 L HN 0.413 nan 8.230 nan 0.000 0.442 229 V N 0.714 120.590 119.914 -0.064 0.000 3.126 229 V HA 1.101 5.219 4.120 -0.003 0.000 0.314 229 V C 0.100 176.163 176.094 -0.052 0.000 1.138 229 V CA -0.519 61.747 62.300 -0.057 0.000 1.034 229 V CB 1.491 33.278 31.823 -0.060 0.000 1.075 229 V HN 0.673 nan 8.190 nan 0.000 0.442 239 P HA 0.571 nan 4.420 nan 0.000 0.274 239 P C -0.139 177.099 177.300 -0.104 0.000 1.246 239 P CA 0.173 63.201 63.100 -0.120 0.000 0.795 239 P CB 1.321 32.925 31.700 -0.160 0.000 1.006 240 G N -0.156 108.617 108.800 -0.045 0.000 2.788 240 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.686 240 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.686 240 G C -1.046 173.903 174.900 0.081 0.000 1.147 240 G CA -0.795 44.319 45.100 0.025 0.000 0.755 240 G HN 0.638 nan 8.290 nan 0.000 0.634 241 W N 4.730 126.022 121.300 -0.013 0.000 2.368 241 W HA 0.448 5.106 4.660 -0.003 0.000 0.316 241 W C -1.880 174.635 176.519 -0.007 0.000 1.375 241 W CA -1.624 55.722 57.345 0.003 0.000 1.261 241 W CB 1.089 30.570 29.460 0.034 0.000 1.298 241 W HN 0.547 nan 8.180 nan 0.000 0.539 242 P HA 0.067 nan 4.420 nan 0.000 0.276 242 P C -0.841 176.524 177.300 0.108 0.000 1.243 242 P CA 0.094 63.166 63.100 -0.047 0.000 0.768 242 P CB 1.544 33.148 31.700 -0.159 0.000 0.856 243 V N 4.675 124.661 119.914 0.121 0.000 2.313 243 V HA 0.180 4.298 4.120 -0.003 0.000 0.278 243 V C 0.591 176.641 176.094 -0.073 0.000 1.017 243 V CA -0.190 62.187 62.300 0.128 0.000 0.823 243 V CB 1.173 33.081 31.823 0.141 0.000 1.010 243 V HN 0.485 nan 8.190 nan 0.000 0.443 244 T N 6.873 121.368 114.554 -0.099 0.000 2.729 244 T HA 0.405 4.753 4.350 -0.003 0.000 0.296 244 T C -0.039 174.422 174.700 -0.398 0.000 0.928 244 T CA -0.293 61.706 62.100 -0.168 0.000 1.045 244 T CB 0.469 69.302 68.868 -0.058 0.000 0.902 244 T HN 0.193 nan 8.240 nan 0.000 0.500 245 L N 7.300 128.336 121.223 -0.312 0.000 2.416 245 L HA 0.315 4.653 4.340 -0.003 0.000 0.272 245 L C -1.462 175.352 176.870 -0.094 0.000 1.161 245 L CA -1.852 52.809 54.840 -0.298 0.000 0.845 245 L CB -0.172 41.861 42.059 -0.044 0.000 1.119 245 L HN 0.425 nan 8.230 nan 0.000 0.464 246 P HA 0.069 nan 4.420 nan 0.000 0.274 246 P C -0.912 176.515 177.300 0.212 0.000 1.231 246 P CA -0.604 62.561 63.100 0.107 0.000 0.790 246 P CB 0.723 32.501 31.700 0.130 0.000 0.951 247 D N 2.663 123.144 120.400 0.134 0.000 2.424 247 D HA 0.024 4.662 4.640 -0.003 0.000 0.244 247 D C -1.056 175.342 176.300 0.164 0.000 1.134 247 D CA -1.605 52.457 54.000 0.103 0.000 0.881 247 D CB 0.436 41.269 40.800 0.056 0.000 1.191 247 D HN 0.205 nan 8.370 nan 0.000 0.445 248 P HA -0.053 nan 4.420 nan 0.000 0.231 248 P C 1.268 178.635 177.300 0.111 0.000 1.158 248 P CA 0.508 63.698 63.100 0.151 0.000 0.763 248 P CB 0.065 31.727 31.700 -0.063 0.000 0.805 249 G N 1.737 110.581 108.800 0.073 0.000 2.469 249 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.220 249 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.220 249 G C 1.187 176.125 174.900 0.064 0.000 1.136 249 G CA 0.851 45.983 45.100 0.054 0.000 0.759 249 G HN 0.334 nan 8.290 nan 0.000 0.562 250 M N 0.519 120.168 119.600 0.082 0.000 3.123 250 M HA 0.501 4.979 4.480 -0.003 0.000 0.283 250 M C 0.424 176.774 176.300 0.082 0.000 1.191 250 M CA 0.404 55.747 55.300 0.071 0.000 1.012 250 M CB 0.193 32.831 32.600 0.062 0.000 1.247 250 M HN 0.218 nan 8.290 nan 0.000 0.542 251 S N -0.462 115.297 115.700 0.098 0.000 2.221 251 S HA 0.344 4.812 4.470 -0.003 0.000 0.264 251 S C 0.067 174.732 174.600 0.109 0.000 0.971 251 S CA -0.451 57.812 58.200 0.105 0.000 1.397 251 S CB 0.453 63.737 63.200 0.140 0.000 1.050 251 S HN 0.489 nan 8.310 nan 0.000 0.507 252 L N 1.591 122.880 121.223 0.111 0.000 2.279 252 L HA 0.750 5.088 4.340 -0.003 0.000 0.262 252 L C 0.896 177.802 176.870 0.060 0.000 1.019 252 L CA -0.287 54.608 54.840 0.092 0.000 0.823 252 L CB 2.019 44.142 42.059 0.106 0.000 1.358 252 L HN 0.377 nan 8.230 nan 0.000 0.432 253 T N -5.436 109.147 114.554 0.048 0.000 3.009 253 T HA 0.060 4.408 4.350 -0.003 0.000 0.267 253 T C 0.171 174.887 174.700 0.026 0.000 0.942 253 T CA -0.248 61.873 62.100 0.033 0.000 0.883 253 T CB 0.152 69.038 68.868 0.029 0.000 1.192 253 T HN 0.433 nan 8.240 nan 0.000 0.524 254 D N 2.018 122.436 120.400 0.030 0.000 2.359 254 D HA 0.245 4.883 4.640 -0.003 0.000 0.250 254 D C 1.285 177.595 176.300 0.017 0.000 1.264 254 D CA -0.224 53.789 54.000 0.022 0.000 0.911 254 D CB 0.776 41.590 40.800 0.023 0.000 1.056 254 D HN 0.186 nan 8.370 nan 0.000 0.499 255 R N 2.325 122.833 120.500 0.013 0.000 2.113 255 R HA -0.183 4.155 4.340 -0.003 0.000 0.244 255 R C 2.064 178.371 176.300 0.011 0.000 1.142 255 R CA 1.766 57.871 56.100 0.008 0.000 0.953 255 R CB -0.317 29.987 30.300 0.008 0.000 0.860 255 R HN 0.562 nan 8.270 nan 0.000 0.438 256 G N -0.094 108.715 108.800 0.014 0.000 2.459 256 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 256 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 256 G C 1.422 176.347 174.900 0.042 0.000 1.183 256 G CA 1.057 46.172 45.100 0.024 0.000 0.776 256 G HN 0.199 nan 8.290 nan 0.000 0.552 257 V N 1.046 120.976 119.914 0.027 0.000 2.343 257 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 257 V C 2.916 179.033 176.094 0.039 0.000 1.051 257 V CA 2.038 64.361 62.300 0.039 0.000 1.036 257 V CB -0.431 31.408 31.823 0.027 0.000 0.654 257 V HN 0.373 nan 8.190 nan 0.000 0.451 258 M N -0.241 119.363 119.600 0.007 0.000 2.108 258 M HA -0.195 4.283 4.480 -0.003 0.000 0.261 258 M C 2.534 178.795 176.300 -0.065 0.000 1.066 258 M CA 2.192 57.472 55.300 -0.034 0.000 1.107 258 M CB -0.589 31.999 32.600 -0.020 0.000 1.356 258 M HN 0.438 nan 8.290 nan 0.000 0.406 259 S N -0.254 115.419 115.700 -0.046 0.000 2.356 259 S HA -0.212 4.256 4.470 -0.003 0.000 0.223 259 S C 1.887 176.401 174.600 -0.143 0.000 1.032 259 S CA 1.338 59.461 58.200 -0.129 0.000 1.005 259 S CB -0.425 62.750 63.200 -0.042 0.000 0.867 259 S HN 0.532 nan 8.310 nan 0.000 0.449 260 Y N 1.837 122.103 120.300 -0.057 0.000 2.145 260 Y HA -0.101 4.448 4.550 -0.003 0.000 0.286 260 Y C 2.231 178.126 175.900 -0.008 0.000 1.145 260 Y CA 1.869 59.995 58.100 0.042 0.000 1.148 260 Y CB -0.520 37.964 38.460 0.041 0.000 0.981 260 Y HN 0.136 nan 8.280 nan 0.000 0.507 261 V N 0.672 120.602 119.914 0.026 0.000 2.407 261 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 261 V C 2.341 178.314 176.094 -0.201 0.000 1.055 261 V CA 2.265 64.465 62.300 -0.167 0.000 1.049 261 V CB -0.593 30.970 31.823 -0.434 0.000 0.662 261 V HN 0.347 nan 8.190 nan 0.000 0.455 262 R N -1.225 119.156 120.500 -0.197 0.000 2.115 262 R HA -0.110 4.228 4.340 -0.003 0.000 0.230 262 R C 2.338 178.560 176.300 -0.130 0.000 1.111 262 R CA 1.124 57.118 56.100 -0.177 0.000 0.976 262 R CB -0.322 29.854 30.300 -0.206 0.000 0.870 262 R HN 0.581 nan 8.270 nan 0.000 0.445 263 H N -0.366 118.642 119.070 -0.104 0.000 2.389 263 H HA -0.030 4.524 4.556 -0.003 0.000 0.299 263 H C 2.148 177.407 175.328 -0.116 0.000 1.081 263 H CA 1.116 57.110 56.048 -0.089 0.000 1.345 263 H CB -0.063 29.641 29.762 -0.097 0.000 1.393 263 H HN -0.014 nan 8.280 nan 0.000 0.520 264 V N 1.163 121.027 119.914 -0.084 0.000 2.358 264 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 264 V C 2.735 178.826 176.094 -0.005 0.000 1.047 264 V CA 1.092 63.351 62.300 -0.067 0.000 1.035 264 V CB -0.556 31.214 31.823 -0.088 0.000 0.658 264 V HN 0.263 nan 8.190 nan 0.000 0.452 265 L N -0.197 121.013 121.223 -0.021 0.000 2.191 265 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 265 L C 2.633 179.510 176.870 0.012 0.000 1.103 265 L CA 1.665 56.503 54.840 -0.003 0.000 0.769 265 L CB -0.569 41.479 42.059 -0.018 0.000 0.908 265 L HN 0.367 nan 8.230 nan 0.000 0.438 266 S N -0.361 115.356 115.700 0.028 0.000 2.387 266 S HA -0.161 4.307 4.470 -0.003 0.000 0.226 266 S C 2.089 176.727 174.600 0.063 0.000 1.026 266 S CA 1.281 59.510 58.200 0.049 0.000 0.972 266 S CB -0.172 63.078 63.200 0.083 0.000 0.814 266 S HN 0.686 nan 8.310 nan 0.000 0.477 267 c N 0.438 119.078 118.600 0.066 0.000 2.594 267 c HA 0.355 4.923 4.570 -0.003 0.000 0.265 267 c C 2.161 176.283 174.090 0.053 0.000 1.351 267 c CA -0.499 55.891 56.329 0.100 0.000 1.744 267 c CB -1.650 40.911 42.510 0.085 0.000 1.890 267 c HN 0.387 nan 8.230 nan 0.000 0.551 268 L N 2.511 123.744 121.223 0.017 0.000 2.021 268 L HA 0.121 4.459 4.340 -0.003 0.000 0.215 268 L C 2.253 179.074 176.870 -0.083 0.000 1.074 268 L CA 2.102 56.925 54.840 -0.027 0.000 0.760 268 L CB -1.675 40.375 42.059 -0.015 0.000 0.889 268 L HN 0.690 nan 8.230 nan 0.000 0.433 269 G N -1.304 107.463 108.800 -0.057 0.000 2.651 269 G HA2 -0.418 3.540 3.960 -0.003 0.000 0.315 269 G HA3 -0.418 3.540 3.960 -0.003 0.000 0.315 269 G C 1.175 176.011 174.900 -0.106 0.000 1.258 269 G CA 0.768 45.812 45.100 -0.093 0.000 1.002 269 G HN 0.705 nan 8.290 nan 0.000 0.551 270 G N 0.248 108.961 108.800 -0.144 0.000 2.462 270 G HA2 0.402 4.360 3.960 -0.003 0.000 0.220 270 G HA3 0.402 4.360 3.960 -0.003 0.000 0.220 270 G C 1.732 176.569 174.900 -0.104 0.000 1.121 270 G CA 1.860 46.889 45.100 -0.118 0.000 0.758 270 G HN 2.707 nan 8.290 nan 0.000 0.559 271 G N -1.318 107.415 108.800 -0.110 0.000 2.655 271 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.680 271 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.680 271 G C -0.725 174.123 174.900 -0.086 0.000 1.302 271 G CA -0.328 44.720 45.100 -0.088 0.000 0.872 271 G HN 0.716 nan 8.290 nan 0.000 0.540 272 L N 1.330 122.496 121.223 -0.095 0.000 2.261 272 L HA 0.692 5.030 4.340 -0.003 0.000 0.289 272 L C 0.899 177.688 176.870 -0.135 0.000 1.059 272 L CA 0.372 55.132 54.840 -0.133 0.000 0.816 272 L CB 0.147 42.075 42.059 -0.218 0.000 1.191 272 L HN 1.574 nan 8.230 nan 0.000 0.431 273 A N 6.953 129.749 122.820 -0.041 0.000 2.309 273 A HA 0.600 4.918 4.320 -0.003 0.000 0.298 273 A C -0.840 176.824 177.584 0.133 0.000 1.165 273 A CA -0.540 51.541 52.037 0.073 0.000 0.821 273 A CB 0.910 20.001 19.000 0.151 0.000 1.102 273 A HN 0.710 nan 8.150 nan 0.000 0.500 274 L N 4.187 125.477 121.223 0.112 0.000 2.438 274 L HA 0.822 5.160 4.340 -0.003 0.000 0.270 274 L C -1.626 175.308 176.870 0.107 0.000 0.972 274 L CA -0.265 54.559 54.840 -0.026 0.000 0.831 274 L CB 1.463 43.358 42.059 -0.274 0.000 1.273 274 L HN 1.074 nan 8.230 nan 0.000 0.405 275 W N 4.510 125.742 121.300 -0.112 0.000 3.025 275 W HA 0.696 5.354 4.660 -0.002 0.000 0.343 275 W C -1.605 174.940 176.519 0.044 0.000 1.246 275 W CA -1.037 56.266 57.345 -0.071 0.000 1.178 275 W CB 0.903 30.357 29.460 -0.011 0.000 1.463 275 W HN 0.711 nan 8.180 nan 0.000 0.578 276 R N 1.709 122.317 120.500 0.179 0.000 2.532 276 R HA 0.806 5.144 4.340 -0.003 0.000 0.295 276 R C -1.340 175.094 176.300 0.222 0.000 0.968 276 R CA -0.668 55.441 56.100 0.015 0.000 0.916 276 R CB 1.682 31.801 30.300 -0.302 0.000 1.124 276 R HN 0.871 nan 8.270 nan 0.000 0.463 277 A N 3.208 126.185 122.820 0.261 0.000 2.499 277 A HA 0.584 4.902 4.320 -0.003 0.000 0.280 277 A C 0.236 177.981 177.584 0.268 0.000 1.135 277 A CA 0.029 52.265 52.037 0.331 0.000 0.744 277 A CB 0.954 20.244 19.000 0.484 0.000 1.213 277 A HN 1.106 nan 8.150 nan 0.000 0.434 278 G N 2.318 111.201 108.800 0.139 0.000 2.556 278 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.283 278 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.283 278 G C 0.943 175.879 174.900 0.061 0.000 1.177 278 G CA 0.852 46.026 45.100 0.123 0.000 0.978 278 G HN 1.738 nan 8.290 nan 0.000 0.554 279 Q N -0.649 119.204 119.800 0.088 0.000 2.403 279 Q HA 0.245 4.584 4.340 -0.003 0.000 0.203 279 Q C 0.325 176.212 176.000 -0.189 0.000 0.932 279 Q CA 0.213 55.995 55.803 -0.035 0.000 0.945 279 Q CB 0.248 28.922 28.738 -0.108 0.000 1.045 279 Q HN 0.520 nan 8.270 nan 0.000 0.511 280 W N 0.775 121.961 121.300 -0.190 0.000 2.570 280 W HA 0.503 5.161 4.660 -0.003 0.000 0.337 280 W C -0.884 175.309 176.519 -0.544 0.000 1.067 280 W CA -0.884 56.196 57.345 -0.441 0.000 1.229 280 W CB 1.322 30.329 29.460 -0.756 0.000 1.355 280 W HN -0.041 nan 8.180 nan 0.000 0.555 281 L N 2.639 123.683 121.223 -0.297 0.000 2.296 281 L HA 0.482 4.820 4.340 -0.003 0.000 0.286 281 L C -1.098 175.401 176.870 -0.617 0.000 1.023 281 L CA -1.002 53.645 54.840 -0.321 0.000 0.812 281 L CB 0.305 42.324 42.059 -0.066 0.000 1.223 281 L HN 0.387 nan 8.230 nan 0.000 0.421 282 W N 3.196 124.104 121.300 -0.653 0.000 2.689 282 W HA 0.823 5.482 4.660 -0.003 0.000 0.340 282 W C -0.321 175.595 176.519 -1.006 0.000 1.060 282 W CA -0.689 56.091 57.345 -0.942 0.000 1.218 282 W CB 1.837 30.391 29.460 -1.511 0.000 1.410 282 W HN 0.622 nan 8.180 nan 0.000 0.528 283 A N 1.891 124.476 122.820 -0.391 0.000 2.475 283 A HA 0.796 5.114 4.320 -0.003 0.000 0.301 283 A C -1.509 176.080 177.584 0.009 0.000 1.059 283 A CA -0.759 51.168 52.037 -0.184 0.000 0.710 283 A CB 2.144 21.100 19.000 -0.073 0.000 1.288 283 A HN 0.635 nan 8.150 nan 0.000 0.408 284 Q N 1.018 120.910 119.800 0.153 0.000 2.284 284 Q HA 0.354 4.692 4.340 -0.003 0.000 0.269 284 Q C -1.181 174.866 176.000 0.079 0.000 1.026 284 Q CA -0.700 55.203 55.803 0.166 0.000 0.831 284 Q CB 1.736 30.650 28.738 0.294 0.000 1.322 284 Q HN 0.762 nan 8.270 nan 0.000 0.419 285 R N 5.418 125.940 120.500 0.036 0.000 2.220 285 R HA 0.199 4.537 4.340 -0.003 0.000 0.340 285 R C -0.020 176.247 176.300 -0.055 0.000 1.076 285 R CA 0.099 56.189 56.100 -0.017 0.000 0.920 285 R CB 0.103 30.392 30.300 -0.018 0.000 1.062 285 R HN 0.838 nan 8.270 nan 0.000 0.469 286 L N 2.907 124.081 121.223 -0.081 0.000 2.375 286 L HA 0.160 4.498 4.340 -0.003 0.000 0.215 286 L C 1.570 178.310 176.870 -0.217 0.000 1.108 286 L CA 0.588 55.356 54.840 -0.119 0.000 0.830 286 L CB -0.136 41.858 42.059 -0.108 0.000 0.959 286 L HN 0.620 nan 8.230 nan 0.000 0.457 287 G N -1.417 107.228 108.800 -0.259 0.000 2.714 287 G HA2 0.114 4.072 3.960 -0.003 0.000 0.197 287 G HA3 0.114 4.072 3.960 -0.003 0.000 0.197 287 G C 0.460 175.005 174.900 -0.590 0.000 1.449 287 G CA -0.265 44.544 45.100 -0.486 0.000 1.065 287 G HN 0.153 nan 8.290 nan 0.000 0.575 288 H N -1.584 117.432 119.070 -0.089 0.000 2.705 288 H HA 0.197 4.751 4.556 -0.003 0.000 0.269 288 H C 0.420 175.646 175.328 -0.170 0.000 0.998 288 H CA -0.487 55.482 56.048 -0.131 0.000 1.193 288 H CB -0.239 29.455 29.762 -0.113 0.000 1.485 288 H HN 0.121 nan 8.280 nan 0.000 0.521 289 c N 3.546 122.119 118.600 -0.045 0.000 2.585 289 c HA 0.102 4.670 4.570 -0.003 0.000 0.406 289 c C 1.016 175.066 174.090 -0.068 0.000 1.312 289 c CA -0.549 55.775 56.329 -0.008 0.000 1.924 289 c CB -0.418 42.126 42.510 0.056 0.000 2.578 289 c HN 0.424 nan 8.230 nan 0.000 0.580 290 H N 2.223 121.357 119.070 0.108 0.000 2.955 290 H HA 0.181 4.735 4.556 -0.003 0.000 0.290 290 H C 0.172 175.482 175.328 -0.030 0.000 1.047 290 H CA 0.682 56.742 56.048 0.020 0.000 1.484 290 H CB 0.577 30.430 29.762 0.151 0.000 1.501 290 H HN 0.636 nan 8.280 nan 0.000 0.521 291 T N 5.414 119.908 114.554 -0.099 0.000 2.792 291 T HA 0.345 4.693 4.350 -0.003 0.000 0.280 291 T C -0.471 174.181 174.700 -0.081 0.000 0.990 291 T CA -0.615 61.518 62.100 0.055 0.000 0.960 291 T CB 0.537 69.508 68.868 0.173 0.000 0.939 291 T HN 0.305 nan 8.240 nan 0.000 0.439 292 Y N 2.080 122.656 120.300 0.460 0.000 2.487 292 Y HA 0.736 5.284 4.550 -0.003 0.000 0.337 292 Y C 0.061 176.254 175.900 0.488 0.000 1.076 292 Y CA -1.139 57.194 58.100 0.388 0.000 1.115 292 Y CB 1.368 39.970 38.460 0.237 0.000 1.235 292 Y HN 0.672 nan 8.280 nan 0.000 0.468 293 W N 0.144 121.592 121.300 0.246 0.000 2.992 293 W HA 0.931 5.590 4.660 -0.003 0.000 0.342 293 W C -1.876 174.636 176.519 -0.011 0.000 1.176 293 W CA -1.884 55.479 57.345 0.030 0.000 1.118 293 W CB 1.348 30.695 29.460 -0.187 0.000 1.457 293 W HN 0.786 nan 8.180 nan 0.000 0.573 294 A N 1.174 124.099 122.820 0.176 0.000 2.582 294 A HA 0.552 4.870 4.320 -0.003 0.000 0.297 294 A C -2.004 175.763 177.584 0.304 0.000 1.059 294 A CA -0.658 51.401 52.037 0.037 0.000 0.705 294 A CB 1.270 20.294 19.000 0.040 0.000 1.279 294 A HN 0.528 nan 8.150 nan 0.000 0.404 295 V N 1.592 121.679 119.914 0.287 0.000 2.439 295 V HA 0.776 4.894 4.120 -0.003 0.000 0.282 295 V C 0.598 176.826 176.094 0.224 0.000 1.039 295 V CA 0.496 62.980 62.300 0.308 0.000 0.913 295 V CB 1.161 33.205 31.823 0.369 0.000 0.983 295 V HN 1.181 nan 8.190 nan 0.000 0.460 296 S N 3.048 118.891 115.700 0.238 0.000 2.873 296 S HA 0.545 5.013 4.470 -0.003 0.000 0.303 296 S C -0.889 173.768 174.600 0.094 0.000 1.222 296 S CA -0.635 57.656 58.200 0.152 0.000 0.923 296 S CB 1.395 64.667 63.200 0.120 0.000 1.286 296 S HN 0.711 nan 8.310 nan 0.000 0.571 297 E N 1.378 121.610 120.200 0.054 0.000 2.376 297 E HA 0.290 4.638 4.350 -0.003 0.000 0.254 297 E C 0.829 177.517 176.600 0.147 0.000 1.213 297 E CA -0.088 56.316 56.400 0.007 0.000 0.945 297 E CB 0.244 29.939 29.700 -0.009 0.000 1.057 297 E HN 0.520 nan 8.360 nan 0.000 0.479 298 E N 0.039 120.287 120.200 0.080 0.000 2.338 298 E HA -0.069 4.279 4.350 -0.003 0.000 0.197 298 E C 0.238 177.048 176.600 0.350 0.000 1.007 298 E CA 0.403 56.917 56.400 0.190 0.000 0.849 298 E CB -0.062 29.711 29.700 0.121 0.000 0.774 298 E HN 0.339 nan 8.360 nan 0.000 0.506 299 L N 1.764 123.097 121.223 0.183 0.000 2.395 299 L HA 0.080 4.418 4.340 -0.003 0.000 0.269 299 L C 0.433 177.160 176.870 -0.238 0.000 1.133 299 L CA -0.737 54.127 54.840 0.039 0.000 0.812 299 L CB 0.535 42.562 42.059 -0.054 0.000 1.125 299 L HN 0.063 nan 8.230 nan 0.000 0.452 300 L N 6.074 126.983 121.223 -0.523 0.000 2.615 300 L HA 0.133 4.471 4.340 -0.003 0.000 0.271 300 L C -1.798 174.546 176.870 -0.877 0.000 1.183 300 L CA -0.982 53.142 54.840 -1.194 0.000 0.933 300 L CB -0.258 41.282 42.059 -0.864 0.000 1.199 300 L HN 0.389 nan 8.230 nan 0.000 0.487 301 P HA 0.078 nan 4.420 nan 0.000 0.271 301 P C -0.373 176.636 177.300 -0.485 0.000 1.218 301 P CA -0.393 62.347 63.100 -0.599 0.000 0.780 301 P CB 0.760 32.156 31.700 -0.507 0.000 0.901 302 N N 0.447 118.963 118.700 -0.308 0.000 2.354 302 N HA -0.030 4.708 4.740 -0.003 0.000 0.246 302 N C 1.567 176.954 175.510 -0.205 0.000 1.285 302 N CA -0.129 52.772 53.050 -0.249 0.000 0.925 302 N CB 0.347 38.737 38.487 -0.163 0.000 1.174 302 N HN 0.424 nan 8.380 nan 0.000 0.478 303 S N 0.397 115.993 115.700 -0.173 0.000 2.400 303 S HA -0.109 4.359 4.470 -0.003 0.000 0.232 303 S C 1.315 176.002 174.600 0.145 0.000 1.025 303 S CA 1.677 59.854 58.200 -0.038 0.000 0.993 303 S CB -0.727 62.453 63.200 -0.034 0.000 0.808 303 S HN 0.849 nan 8.310 nan 0.000 0.478 304 G N 1.538 110.334 108.800 -0.006 0.000 2.652 304 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.318 304 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.318 304 G C 0.168 175.046 174.900 -0.036 0.000 1.295 304 G CA 1.049 46.101 45.100 -0.080 0.000 0.999 304 G HN 1.121 nan 8.290 nan 0.000 0.548 305 H N 0.444 119.517 119.070 0.005 0.000 2.487 305 H HA 0.565 5.119 4.556 -0.003 0.000 0.290 305 H C 0.974 176.225 175.328 -0.129 0.000 1.081 305 H CA 0.420 56.439 56.048 -0.048 0.000 1.116 305 H CB -0.207 29.517 29.762 -0.063 0.000 1.560 305 H HN 2.183 nan 8.280 nan 0.000 0.548 306 G N 0.316 109.038 108.800 -0.129 0.000 2.592 306 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.684 306 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.684 306 G C -2.945 171.352 174.900 -1.005 0.000 1.291 306 G CA -0.734 44.048 45.100 -0.529 0.000 0.891 306 G HN 0.371 nan 8.290 nan 0.000 0.544 307 P HA 0.402 nan 4.420 nan 0.000 0.279 307 P C -0.189 176.625 177.300 -0.811 0.000 1.276 307 P CA -0.224 61.950 63.100 -1.543 0.000 0.801 307 P CB 0.995 31.671 31.700 -1.706 0.000 1.127 308 D N -1.219 118.667 120.400 -0.858 0.000 2.312 308 D HA 0.169 4.807 4.640 -0.003 0.000 0.211 308 D C 1.181 176.960 176.300 -0.869 0.000 0.964 308 D CA 1.286 54.766 54.000 -0.865 0.000 0.877 308 D CB -0.133 39.919 40.800 -1.246 0.000 0.924 308 D HN 0.673 nan 8.370 nan 0.000 0.515 309 G N -0.400 107.862 108.800 -0.897 0.000 2.320 309 G HA2 0.153 4.111 3.960 -0.003 0.000 0.297 309 G HA3 0.153 4.111 3.960 -0.003 0.000 0.297 309 G C -1.764 173.097 174.900 -0.065 0.000 1.344 309 G CA -0.883 43.998 45.100 -0.364 0.000 0.851 309 G HN -0.000 nan 8.290 nan 0.000 0.567 310 E N -0.375 119.958 120.200 0.221 0.000 2.179 310 E HA 0.567 4.915 4.350 -0.003 0.000 0.275 310 E C -0.209 176.583 176.600 0.319 0.000 0.945 310 E CA -0.711 55.793 56.400 0.174 0.000 0.792 310 E CB 1.864 31.570 29.700 0.010 0.000 1.125 310 E HN 0.347 nan 8.360 nan 0.000 0.397 311 V N 6.793 126.894 119.914 0.312 0.000 2.521 311 V HA 0.155 4.273 4.120 -0.003 0.000 0.286 311 V C -1.752 174.426 176.094 0.139 0.000 1.034 311 V CA -1.044 61.414 62.300 0.262 0.000 1.045 311 V CB 0.516 32.485 31.823 0.243 0.000 0.974 311 V HN 0.710 nan 8.190 nan 0.000 0.480 312 P HA 0.189 nan 4.420 nan 0.000 0.274 312 P C -0.072 177.266 177.300 0.063 0.000 1.231 312 P CA -0.422 62.734 63.100 0.094 0.000 0.790 312 P CB 1.653 33.412 31.700 0.098 0.000 0.951 313 K N 1.290 121.714 120.400 0.041 0.000 2.329 313 K HA -0.022 4.296 4.320 -0.003 0.000 0.198 313 K C 1.199 177.807 176.600 0.012 0.000 1.085 313 K CA 0.526 56.821 56.287 0.013 0.000 0.961 313 K CB -0.071 32.420 32.500 -0.015 0.000 0.971 313 K HN 0.300 nan 8.250 nan 0.000 0.502 314 D N 1.543 121.955 120.400 0.020 0.000 2.348 314 D HA -0.119 4.519 4.640 -0.003 0.000 0.216 314 D C 0.048 176.353 176.300 0.008 0.000 0.970 314 D CA 0.774 54.780 54.000 0.011 0.000 0.889 314 D CB -0.021 40.788 40.800 0.015 0.000 0.912 314 D HN 0.405 nan 8.370 nan 0.000 0.524 315 K N -0.619 119.795 120.400 0.024 0.000 2.615 315 K HA 0.239 4.558 4.320 -0.003 0.000 0.291 315 K C -1.033 175.603 176.600 0.059 0.000 1.017 315 K CA -1.140 55.159 56.287 0.020 0.000 0.882 315 K CB 1.296 33.798 32.500 0.005 0.000 1.522 315 K HN 0.010 nan 8.250 nan 0.000 0.412 316 E N 0.451 120.686 120.200 0.058 0.000 2.383 316 E HA 0.393 4.741 4.350 -0.003 0.000 0.264 316 E C -0.382 176.298 176.600 0.133 0.000 1.050 316 E CA -0.778 55.698 56.400 0.127 0.000 0.896 316 E CB 0.891 30.614 29.700 0.039 0.000 0.982 316 E HN 0.673 nan 8.360 nan 0.000 0.424 317 G N 1.258 110.162 108.800 0.174 0.000 2.609 317 G HA2 0.512 4.470 3.960 -0.003 0.000 0.308 317 G HA3 0.512 4.470 3.960 -0.003 0.000 0.308 317 G C -0.266 174.676 174.900 0.070 0.000 1.369 317 G CA -0.698 44.490 45.100 0.146 0.000 0.958 317 G HN 0.641 nan 8.290 nan 0.000 0.499 318 G N -0.018 108.752 108.800 -0.050 0.000 2.361 318 G HA2 0.458 4.416 3.960 -0.003 0.000 0.260 318 G HA3 0.458 4.416 3.960 -0.003 0.000 0.260 318 G C 0.928 175.615 174.900 -0.355 0.000 1.261 318 G CA 0.365 45.156 45.100 -0.515 0.000 0.897 318 G HN 1.416 nan 8.290 nan 0.000 0.499 319 V N 0.401 120.053 119.914 -0.437 0.000 3.548 319 V HA 0.594 4.712 4.120 -0.003 0.000 0.279 319 V C 0.016 176.011 176.094 -0.165 0.000 1.446 319 V CA -0.199 61.662 62.300 -0.732 0.000 1.023 319 V CB -0.466 30.797 31.823 -0.933 0.000 0.820 319 V HN 0.509 nan 8.190 nan 0.000 0.438 320 F N 1.018 120.818 119.950 -0.251 0.000 2.635 320 F HA 0.707 5.232 4.527 -0.003 0.000 0.314 320 F C -2.006 173.403 175.800 -0.652 0.000 1.119 320 F CA -0.751 57.080 58.000 -0.281 0.000 1.000 320 F CB 1.968 40.867 39.000 -0.169 0.000 1.278 320 F HN 0.008 nan 8.300 nan 0.000 0.446 321 D N 5.960 125.443 120.400 -1.528 0.000 2.481 321 D HA 0.223 4.861 4.640 -0.003 0.000 0.246 321 D C 0.566 176.182 176.300 -1.140 0.000 1.109 321 D CA -0.282 52.690 54.000 -1.712 0.000 0.845 321 D CB 1.660 41.298 40.800 -1.937 0.000 1.160 321 D HN 0.743 nan 8.370 nan 0.000 0.534 322 L N 3.199 124.049 121.223 -0.622 0.000 2.191 322 L HA -0.048 4.290 4.340 -0.003 0.000 0.212 322 L C 1.896 178.706 176.870 -0.100 0.000 1.103 322 L CA 1.460 56.223 54.840 -0.127 0.000 0.769 322 L CB -0.194 41.933 42.059 0.114 0.000 0.908 322 L HN 0.571 nan 8.230 nan 0.000 0.438 323 G N 0.852 109.438 108.800 -0.357 0.000 2.587 323 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 323 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 323 G C -0.801 174.147 174.900 0.079 0.000 1.240 323 G CA 0.833 45.728 45.100 -0.341 0.000 0.794 323 G HN 0.320 nan 8.290 nan 0.000 0.580 324 P HA -0.091 nan 4.420 nan 0.000 0.218 324 P C 1.562 178.903 177.300 0.070 0.000 1.148 324 P CA 0.683 63.836 63.100 0.089 0.000 0.822 324 P CB -0.111 31.565 31.700 -0.040 0.000 0.784 325 F N 0.295 120.180 119.950 -0.108 0.000 2.095 325 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 325 F C 1.928 177.774 175.800 0.076 0.000 1.104 325 F CA 1.556 59.559 58.000 0.004 0.000 1.232 325 F CB -0.630 38.413 39.000 0.073 0.000 0.987 325 F HN -0.239 nan 8.300 nan 0.000 0.475 326 I N 0.602 121.283 120.570 0.185 0.000 2.226 326 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 326 I C 2.814 178.931 176.117 -0.000 0.000 1.100 326 I CA 1.691 63.046 61.300 0.092 0.000 1.374 326 I CB -1.713 36.408 38.000 0.202 0.000 1.057 326 I HN 0.299 nan 8.210 nan 0.000 0.413 327 V N -0.245 119.701 119.914 0.054 0.000 2.427 327 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 327 V C 2.004 178.076 176.094 -0.038 0.000 1.051 327 V CA 1.974 64.271 62.300 -0.005 0.000 1.048 327 V CB -0.692 31.123 31.823 -0.013 0.000 0.666 327 V HN 0.187 nan 8.190 nan 0.000 0.456 328 D N 0.301 120.665 120.400 -0.061 0.000 2.144 328 D HA -0.092 4.546 4.640 -0.003 0.000 0.200 328 D C 1.931 178.179 176.300 -0.086 0.000 0.978 328 D CA 1.618 55.572 54.000 -0.076 0.000 0.833 328 D CB -0.279 40.457 40.800 -0.107 0.000 0.961 328 D HN 0.511 nan 8.370 nan 0.000 0.470 329 L N 0.670 121.775 121.223 -0.197 0.000 2.093 329 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 329 L C 2.030 178.915 176.870 0.025 0.000 1.085 329 L CA 1.235 56.004 54.840 -0.118 0.000 0.755 329 L CB -0.386 41.518 42.059 -0.258 0.000 0.904 329 L HN 0.003 nan 8.230 nan 0.000 0.435 330 I N -0.743 119.803 120.570 -0.040 0.000 2.142 330 I HA -0.324 3.844 4.170 -0.003 0.000 0.240 330 I C 2.442 178.552 176.117 -0.013 0.000 1.078 330 I CA 1.807 63.080 61.300 -0.045 0.000 1.343 330 I CB -0.853 37.109 38.000 -0.063 0.000 1.046 330 I HN 0.452 nan 8.210 nan 0.000 0.405 331 T N -0.668 113.890 114.554 0.006 0.000 2.803 331 T HA -0.255 4.093 4.350 -0.003 0.000 0.269 331 T C 1.796 176.539 174.700 0.072 0.000 1.052 331 T CA 1.142 63.255 62.100 0.022 0.000 1.136 331 T CB -0.811 68.071 68.868 0.022 0.000 0.864 331 T HN 0.326 nan 8.240 nan 0.000 0.467 332 F N 3.590 123.511 119.950 -0.050 0.000 2.146 332 F HA -0.048 4.477 4.527 -0.003 0.000 0.298 332 F C 2.549 178.341 175.800 -0.012 0.000 1.096 332 F CA 1.815 59.798 58.000 -0.029 0.000 1.275 332 F CB -1.018 37.961 39.000 -0.035 0.000 1.008 332 F HN 0.361 nan 8.300 nan 0.000 0.480 333 T N -2.394 112.050 114.554 -0.184 0.000 2.962 333 T HA -0.129 4.219 4.350 -0.003 0.000 0.270 333 T C 1.374 175.955 174.700 -0.199 0.000 1.088 333 T CA 1.420 63.359 62.100 -0.269 0.000 1.127 333 T CB -0.601 68.210 68.868 -0.096 0.000 0.883 333 T HN 0.512 nan 8.240 nan 0.000 0.493 334 E N 0.781 120.905 120.200 -0.127 0.000 2.465 334 E HA 0.342 4.690 4.350 -0.003 0.000 0.191 334 E C 1.606 178.154 176.600 -0.087 0.000 1.053 334 E CA 0.044 56.390 56.400 -0.089 0.000 0.869 334 E CB -0.172 29.495 29.700 -0.054 0.000 0.977 334 E HN 0.652 nan 8.360 nan 0.000 0.483 335 G N 2.081 110.803 108.800 -0.130 0.000 2.196 335 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.268 335 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.268 335 G C 1.041 175.933 174.900 -0.013 0.000 0.975 335 G CA 0.854 45.900 45.100 -0.090 0.000 0.648 335 G HN 0.433 nan 8.290 nan 0.000 0.538 336 S N -0.308 115.393 115.700 0.001 0.000 2.685 336 S HA 0.594 5.062 4.470 -0.003 0.000 0.240 336 S C 0.824 175.455 174.600 0.052 0.000 0.967 336 S CA 0.754 58.966 58.200 0.020 0.000 1.009 336 S CB 0.622 63.824 63.200 0.005 0.000 0.776 336 S HN 2.028 nan 8.310 nan 0.000 0.467 337 G N 1.288 110.150 108.800 0.104 0.000 2.411 337 G HA2 0.455 4.413 3.960 -0.003 0.000 0.295 337 G HA3 0.455 4.413 3.960 -0.003 0.000 0.295 337 G C -1.077 173.972 174.900 0.249 0.000 1.542 337 G CA -1.278 43.901 45.100 0.132 0.000 0.814 337 G HN 0.510 nan 8.290 nan 0.000 0.557 338 R N -0.555 120.027 120.500 0.138 0.000 2.637 338 R HA 0.633 4.971 4.340 -0.003 0.000 0.269 338 R C 0.700 176.879 176.300 -0.202 0.000 1.089 338 R CA 0.088 56.227 56.100 0.064 0.000 1.177 338 R CB 0.639 30.940 30.300 0.001 0.000 1.091 338 R HN 0.742 nan 8.270 nan 0.000 0.540 339 S N 1.722 116.988 115.700 -0.723 0.000 2.549 339 S HA 0.182 4.650 4.470 -0.003 0.000 0.286 339 S C -1.802 172.570 174.600 -0.381 0.000 1.314 339 S CA -1.159 56.391 58.200 -1.083 0.000 1.062 339 S CB 0.298 62.793 63.200 -1.176 0.000 0.865 339 S HN 0.634 nan 8.310 nan 0.000 0.498 340 P HA 0.210 nan 4.420 nan 0.000 0.271 340 P C -0.558 176.866 177.300 0.207 0.000 1.218 340 P CA -0.480 62.583 63.100 -0.062 0.000 0.780 340 P CB 0.575 32.103 31.700 -0.287 0.000 0.901 341 R N 1.537 122.183 120.500 0.242 0.000 2.490 341 R HA 0.241 4.579 4.340 -0.003 0.000 0.278 341 R C 0.403 176.957 176.300 0.422 0.000 1.069 341 R CA 0.071 56.281 56.100 0.183 0.000 1.080 341 R CB 0.158 30.531 30.300 0.121 0.000 1.030 341 R HN 0.631 nan 8.270 nan 0.000 0.491 342 Y N -1.833 118.612 120.300 0.242 0.000 2.729 342 Y HA 0.490 5.038 4.550 -0.003 0.000 0.266 342 Y C -0.124 175.692 175.900 -0.140 0.000 1.064 342 Y CA -0.857 57.223 58.100 -0.033 0.000 1.251 342 Y CB 0.296 38.658 38.460 -0.162 0.000 1.379 342 Y HN 0.447 nan 8.280 nan 0.000 0.569 343 A N 2.670 125.312 122.820 -0.296 0.000 2.302 343 A HA 0.586 4.904 4.320 -0.003 0.000 0.295 343 A C -0.635 176.916 177.584 -0.055 0.000 1.235 343 A CA -0.407 51.529 52.037 -0.168 0.000 0.876 343 A CB -0.042 18.845 19.000 -0.190 0.000 1.133 343 A HN 0.459 nan 8.150 nan 0.000 0.533 344 L N 2.461 123.625 121.223 -0.099 0.000 2.276 344 L HA 0.347 4.685 4.340 -0.003 0.000 0.286 344 L C -0.807 175.944 176.870 -0.198 0.000 1.061 344 L CA -0.156 54.645 54.840 -0.066 0.000 0.807 344 L CB 0.892 42.939 42.059 -0.020 0.000 1.177 344 L HN 0.776 nan 8.230 nan 0.000 0.429 345 W N 3.444 124.683 121.300 -0.103 0.000 2.587 345 W HA 0.492 5.150 4.660 -0.003 0.000 0.324 345 W C -0.818 175.631 176.519 -0.116 0.000 1.040 345 W CA -0.223 57.125 57.345 0.005 0.000 1.222 345 W CB 1.461 30.973 29.460 0.087 0.000 1.381 345 W HN 0.139 nan 8.180 nan 0.000 0.483 346 F N 3.340 123.609 119.950 0.532 0.000 2.449 346 F HA 0.385 4.910 4.527 -0.003 0.000 0.342 346 F C 0.038 176.130 175.800 0.487 0.000 1.127 346 F CA -0.990 57.305 58.000 0.492 0.000 0.975 346 F CB 1.097 40.294 39.000 0.329 0.000 1.146 346 F HN 0.136 nan 8.300 nan 0.000 0.444 347 C N 5.762 125.480 119.300 0.696 0.000 2.265 347 C HA 0.786 5.244 4.460 -0.003 0.000 0.332 347 C C -0.346 174.989 174.990 0.574 0.000 1.248 347 C CA -0.496 58.862 59.018 0.566 0.000 1.727 347 C CB -0.717 27.385 27.740 0.603 0.000 2.348 347 C HN 0.592 nan 8.230 nan 0.000 0.519 348 V N 7.644 127.833 119.914 0.458 0.000 2.350 348 V HA 0.674 4.792 4.120 -0.003 0.000 0.276 348 V C 1.008 177.339 176.094 0.394 0.000 1.028 348 V CA 0.241 62.772 62.300 0.385 0.000 0.860 348 V CB 0.902 32.895 31.823 0.285 0.000 0.990 348 V HN 1.108 nan 8.190 nan 0.000 0.453 349 G N 3.596 112.649 108.800 0.423 0.000 2.753 349 G HA2 0.611 4.569 3.960 -0.003 0.000 0.285 349 G HA3 0.611 4.569 3.960 -0.003 0.000 0.285 349 G C -0.448 174.614 174.900 0.270 0.000 1.344 349 G CA -0.585 44.779 45.100 0.441 0.000 1.050 349 G HN 0.622 nan 8.290 nan 0.000 0.532 350 E N -1.080 119.277 120.200 0.261 0.000 2.385 350 E HA 0.238 4.587 4.350 -0.003 0.000 0.254 350 E C 1.633 178.416 176.600 0.305 0.000 1.228 350 E CA 0.234 56.763 56.400 0.214 0.000 0.956 350 E CB 1.020 30.886 29.700 0.276 0.000 1.116 350 E HN 0.436 nan 8.360 nan 0.000 0.507 351 S N -0.334 115.488 115.700 0.202 0.000 2.428 351 S HA -0.089 4.379 4.470 -0.003 0.000 0.230 351 S C 0.249 174.998 174.600 0.247 0.000 1.014 351 S CA -0.011 58.251 58.200 0.104 0.000 0.957 351 S CB -0.303 62.851 63.200 -0.077 0.000 0.784 351 S HN 0.392 nan 8.310 nan 0.000 0.499 352 W N 3.958 125.353 121.300 0.158 0.000 2.443 352 W HA 0.222 4.881 4.660 -0.003 0.000 0.335 352 W C -1.422 175.210 176.519 0.189 0.000 1.382 352 W CA -1.750 55.678 57.345 0.139 0.000 1.305 352 W CB -0.029 29.479 29.460 0.080 0.000 1.283 352 W HN 0.195 nan 8.180 nan 0.000 0.567 353 P HA -0.247 nan 4.420 nan 0.000 0.225 353 P C 1.051 178.409 177.300 0.097 0.000 1.148 353 P CA 1.591 64.759 63.100 0.113 0.000 0.779 353 P CB 0.284 32.053 31.700 0.114 0.000 0.780 354 Q N -0.221 119.693 119.800 0.190 0.000 2.403 354 Q HA 0.030 4.368 4.340 -0.003 0.000 0.203 354 Q C 0.082 176.147 176.000 0.109 0.000 0.932 354 Q CA 0.279 56.155 55.803 0.121 0.000 0.945 354 Q CB -0.781 28.023 28.738 0.110 0.000 1.045 354 Q HN 0.136 nan 8.270 nan 0.000 0.511 355 D N 2.137 122.645 120.400 0.179 0.000 2.389 355 D HA 0.013 4.651 4.640 -0.003 0.000 0.247 355 D C -0.615 175.777 176.300 0.154 0.000 1.128 355 D CA 0.232 54.346 54.000 0.191 0.000 0.884 355 D CB 0.679 41.673 40.800 0.323 0.000 1.194 355 D HN 0.064 nan 8.370 nan 0.000 0.441 356 Q N 4.396 124.259 119.800 0.105 0.000 2.851 356 Q HA 0.203 4.541 4.340 -0.003 0.000 0.331 356 Q C -1.657 174.383 176.000 0.066 0.000 0.979 356 Q CA -1.389 54.442 55.803 0.047 0.000 0.955 356 Q CB 1.595 30.337 28.738 0.008 0.000 1.298 356 Q HN 0.451 nan 8.270 nan 0.000 0.432 357 P HA -0.236 nan 4.420 nan 0.000 0.217 357 P C 0.810 178.179 177.300 0.116 0.000 1.148 357 P CA 1.118 64.334 63.100 0.193 0.000 0.828 357 P CB 0.065 32.006 31.700 0.402 0.000 0.783 358 W N 1.416 122.659 121.300 -0.095 0.000 2.525 358 W HA -0.069 4.589 4.660 -0.003 0.000 0.259 358 W C 1.215 177.667 176.519 -0.111 0.000 1.253 358 W CA 1.422 58.699 57.345 -0.113 0.000 1.262 358 W CB -0.546 28.787 29.460 -0.212 0.000 1.122 358 W HN 0.009 nan 8.180 nan 0.000 0.607 359 T N 0.613 115.177 114.554 0.017 0.000 2.737 359 T HA -0.156 4.192 4.350 -0.003 0.000 0.265 359 T C 1.627 176.242 174.700 -0.141 0.000 1.038 359 T CA 1.524 63.598 62.100 -0.043 0.000 1.144 359 T CB -0.066 68.784 68.868 -0.030 0.000 0.866 359 T HN 0.110 nan 8.240 nan 0.000 0.434 360 K N -0.004 120.302 120.400 -0.157 0.000 2.354 360 K HA 0.251 4.569 4.320 -0.003 0.000 0.194 360 K C 0.130 176.602 176.600 -0.212 0.000 1.045 360 K CA -0.168 56.009 56.287 -0.183 0.000 1.026 360 K CB 0.367 32.754 32.500 -0.189 0.000 0.866 360 K HN 0.017 nan 8.250 nan 0.000 0.530 361 R N 0.973 121.334 120.500 -0.232 0.000 3.251 361 R HA -0.174 4.164 4.340 -0.003 0.000 0.249 361 R C 0.458 176.710 176.300 -0.080 0.000 0.949 361 R CA -0.093 55.870 56.100 -0.228 0.000 0.645 361 R CB -1.847 28.173 30.300 -0.467 0.000 1.065 361 R HN 0.071 nan 8.270 nan 0.000 0.452 362 L N -0.798 120.408 121.223 -0.028 0.000 2.093 362 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 362 L C 0.893 177.906 176.870 0.238 0.000 1.085 362 L CA 1.566 56.438 54.840 0.053 0.000 0.755 362 L CB 0.185 42.203 42.059 -0.068 0.000 0.904 362 L HN 0.225 nan 8.230 nan 0.000 0.435 363 V N 1.413 121.511 119.914 0.307 0.000 2.326 363 V HA 0.390 4.508 4.120 -0.003 0.000 0.281 363 V C -0.106 176.219 176.094 0.385 0.000 1.015 363 V CA -0.410 62.134 62.300 0.408 0.000 0.823 363 V CB 1.480 33.529 31.823 0.378 0.000 1.009 363 V HN 0.036 nan 8.190 nan 0.000 0.436 364 M N 5.244 125.107 119.600 0.438 0.000 2.321 364 M HA 0.615 5.094 4.480 -0.003 0.000 0.315 364 M C -0.979 175.691 176.300 0.617 0.000 1.052 364 M CA -0.604 54.994 55.300 0.496 0.000 0.936 364 M CB 2.060 34.902 32.600 0.404 0.000 1.639 364 M HN 0.287 nan 8.290 nan 0.000 0.433 365 V N 2.973 123.226 119.914 0.566 0.000 2.483 365 V HA 0.434 4.553 4.120 -0.003 0.000 0.297 365 V C -0.170 176.070 176.094 0.242 0.000 1.027 365 V CA -0.981 61.565 62.300 0.410 0.000 0.855 365 V CB 2.201 34.212 31.823 0.312 0.000 0.995 365 V HN 0.794 nan 8.190 nan 0.000 0.424 366 K N 3.766 124.096 120.400 -0.118 0.000 2.156 366 K HA 0.728 5.046 4.320 -0.003 0.000 0.271 366 K C -1.352 175.133 176.600 -0.190 0.000 0.995 366 K CA -0.412 55.473 56.287 -0.670 0.000 0.890 366 K CB 1.708 33.418 32.500 -1.316 0.000 1.073 366 K HN 0.478 nan 8.250 nan 0.000 0.454 367 V N 4.960 124.812 119.914 -0.104 0.000 2.443 367 V HA 0.283 4.401 4.120 -0.003 0.000 0.293 367 V C -0.873 175.253 176.094 0.053 0.000 1.021 367 V CA -0.919 61.422 62.300 0.068 0.000 0.848 367 V CB 1.650 33.594 31.823 0.201 0.000 0.998 367 V HN 0.544 nan 8.190 nan 0.000 0.424 368 V N 7.754 127.715 119.914 0.078 0.000 2.357 368 V HA 0.405 4.523 4.120 -0.003 0.000 0.284 368 V C -2.470 173.663 176.094 0.064 0.000 1.018 368 V CA -2.102 60.247 62.300 0.082 0.000 0.841 368 V CB 2.275 34.144 31.823 0.076 0.000 0.991 368 V HN 0.699 nan 8.190 nan 0.000 0.437 369 P HA 0.158 nan 4.420 nan 0.000 0.275 369 P C 1.152 178.234 177.300 -0.365 0.000 1.276 369 P CA -0.090 62.878 63.100 -0.220 0.000 0.782 369 P CB 0.624 32.233 31.700 -0.153 0.000 0.851 370 T N -0.687 113.632 114.554 -0.391 0.000 2.897 370 T HA -0.233 4.115 4.350 -0.003 0.000 0.271 370 T C 1.645 176.083 174.700 -0.436 0.000 1.084 370 T CA 1.437 63.270 62.100 -0.445 0.000 1.123 370 T CB -1.431 67.076 68.868 -0.601 0.000 0.865 370 T HN 0.508 nan 8.240 nan 0.000 0.496 371 C N 0.988 119.993 119.300 -0.491 0.000 2.425 371 C HA 0.136 4.594 4.460 -0.003 0.000 0.277 371 C C 2.390 177.120 174.990 -0.434 0.000 1.280 371 C CA -0.205 58.537 59.018 -0.460 0.000 1.744 371 C CB -1.917 25.349 27.740 -0.790 0.000 1.989 371 C HN 0.325 nan 8.230 nan 0.000 0.491 372 L N 1.382 122.261 121.223 -0.574 0.000 2.093 372 L HA 0.008 4.347 4.340 -0.003 0.000 0.208 372 L C 2.999 179.471 176.870 -0.663 0.000 1.085 372 L CA 1.745 56.250 54.840 -0.559 0.000 0.755 372 L CB -1.339 40.259 42.059 -0.769 0.000 0.904 372 L HN 0.439 nan 8.230 nan 0.000 0.435 373 R N -0.167 119.804 120.500 -0.883 0.000 2.081 373 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 373 R C 2.170 178.262 176.300 -0.346 0.000 1.131 373 R CA 1.494 57.076 56.100 -0.863 0.000 0.960 373 R CB -0.153 29.858 30.300 -0.481 0.000 0.856 373 R HN 0.313 nan 8.270 nan 0.000 0.436 374 A N 0.934 123.614 122.820 -0.233 0.000 1.933 374 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 374 A C 2.010 179.566 177.584 -0.047 0.000 1.175 374 A CA 0.949 52.933 52.037 -0.089 0.000 0.628 374 A CB -0.410 18.582 19.000 -0.013 0.000 0.814 374 A HN 0.281 nan 8.150 nan 0.000 0.444 375 L N 0.026 121.241 121.223 -0.012 0.000 2.046 375 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 375 L C 2.829 179.837 176.870 0.230 0.000 1.077 375 L CA 2.171 57.118 54.840 0.178 0.000 0.747 375 L CB -0.841 41.387 42.059 0.281 0.000 0.896 375 L HN 0.443 nan 8.230 nan 0.000 0.432 376 V N -3.959 116.049 119.914 0.155 0.000 2.548 376 V HA -0.120 3.998 4.120 -0.003 0.000 0.249 376 V C 2.372 178.580 176.094 0.190 0.000 1.055 376 V CA 1.213 63.629 62.300 0.193 0.000 1.065 376 V CB -0.579 31.345 31.823 0.170 0.000 0.681 376 V HN 0.335 nan 8.190 nan 0.000 0.462 377 E N 0.348 120.602 120.200 0.091 0.000 2.077 377 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 377 E C 2.048 178.677 176.600 0.048 0.000 0.989 377 E CA 2.059 58.501 56.400 0.070 0.000 0.800 377 E CB -0.367 29.343 29.700 0.017 0.000 0.746 377 E HN 0.682 nan 8.360 nan 0.000 0.452 378 M N 0.364 119.953 119.600 -0.018 0.000 2.213 378 M HA -0.058 4.420 4.480 -0.003 0.000 0.263 378 M C 1.931 178.209 176.300 -0.036 0.000 1.062 378 M CA 1.687 56.886 55.300 -0.167 0.000 1.105 378 M CB -0.346 31.936 32.600 -0.529 0.000 1.385 378 M HN 0.042 nan 8.290 nan 0.000 0.417 379 A N 0.194 123.140 122.820 0.210 0.000 1.898 379 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 379 A C 2.246 179.938 177.584 0.179 0.000 1.181 379 A CA 1.717 53.953 52.037 0.330 0.000 0.620 379 A CB -0.560 18.757 19.000 0.528 0.000 0.819 379 A HN 0.597 nan 8.150 nan 0.000 0.442 380 R N -0.582 120.071 120.500 0.255 0.000 2.066 380 R HA -0.062 4.276 4.340 -0.003 0.000 0.232 380 R C 1.608 177.945 176.300 0.062 0.000 1.131 380 R CA 1.513 57.724 56.100 0.185 0.000 0.955 380 R CB -0.587 29.846 30.300 0.223 0.000 0.851 380 R HN 0.345 nan 8.270 nan 0.000 0.432 381 V N 1.062 121.004 119.914 0.045 0.000 3.541 381 V HA -0.042 4.076 4.120 -0.003 0.000 0.272 381 V C 1.954 178.040 176.094 -0.013 0.000 1.215 381 V CA 1.359 63.662 62.300 0.005 0.000 1.176 381 V CB -0.363 31.451 31.823 -0.015 0.000 0.854 381 V HN 0.513 nan 8.190 nan 0.000 0.496 382 G N 0.781 109.580 108.800 -0.002 0.000 2.394 382 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.215 382 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.215 382 G C 1.307 176.194 174.900 -0.023 0.000 1.165 382 G CA 0.396 45.497 45.100 0.001 0.000 0.784 382 G HN 0.718 nan 8.290 nan 0.000 0.535 383 G N 0.593 109.367 108.800 -0.043 0.000 2.020 383 G HA2 0.233 4.191 3.960 -0.003 0.000 0.237 383 G HA3 0.233 4.191 3.960 -0.003 0.000 0.237 383 G C 1.019 175.898 174.900 -0.035 0.000 0.652 383 G CA 1.483 46.556 45.100 -0.046 0.000 1.014 383 G HN 1.804 nan 8.290 nan 0.000 0.383 384 A N -1.174 121.622 122.820 -0.040 0.000 4.951 384 A HA 0.324 4.642 4.320 -0.003 0.000 0.255 384 A C 0.831 178.402 177.584 -0.021 0.000 2.318 384 A CA 1.456 53.474 52.037 -0.031 0.000 0.714 384 A CB -1.412 17.572 19.000 -0.027 0.000 1.005 384 A HN 2.729 nan 8.150 nan 0.000 0.316 388 E N 1.688 121.880 120.200 -0.013 0.000 2.289 388 E HA 0.305 4.653 4.350 -0.003 0.000 0.278 388 E C -1.165 175.420 176.600 -0.025 0.000 1.032 388 E CA -0.175 56.217 56.400 -0.014 0.000 0.854 388 E CB 1.288 30.982 29.700 -0.010 0.000 1.046 388 E HN 0.381 nan 8.360 nan 0.000 0.409 389 N N 0.532 119.210 118.700 -0.036 0.000 2.269 389 N HA 0.215 4.953 4.740 -0.003 0.000 0.304 389 N C -0.827 174.643 175.510 -0.067 0.000 1.072 389 N CA -0.481 52.536 53.050 -0.056 0.000 0.802 389 N CB 1.930 40.370 38.487 -0.078 0.000 1.348 389 N HN 0.185 nan 8.380 nan 0.000 0.484 390 T N 0.578 115.093 114.554 -0.066 0.000 2.837 390 T HA 0.548 4.896 4.350 -0.003 0.000 0.285 390 T C -1.114 173.529 174.700 -0.096 0.000 0.984 390 T CA -0.487 61.572 62.100 -0.069 0.000 1.049 390 T CB 0.530 69.367 68.868 -0.053 0.000 0.947 390 T HN 0.203 nan 8.240 nan 0.000 0.472 391 V N 4.870 124.720 119.914 -0.106 0.000 2.638 391 V HA 0.530 4.648 4.120 -0.003 0.000 0.306 391 V C -1.316 174.704 176.094 -0.124 0.000 1.052 391 V CA -0.839 61.386 62.300 -0.125 0.000 0.885 391 V CB 2.015 33.731 31.823 -0.178 0.000 0.999 391 V HN 0.981 nan 8.190 nan 0.000 0.424 392 D N 5.056 125.362 120.400 -0.156 0.000 2.373 392 D HA 0.333 4.971 4.640 -0.003 0.000 0.227 392 D C 0.865 176.999 176.300 -0.277 0.000 1.091 392 D CA -0.206 53.616 54.000 -0.296 0.000 0.840 392 D CB 1.656 42.143 40.800 -0.522 0.000 1.060 392 D HN 0.558 nan 8.370 nan 0.000 0.502 393 L N 2.936 124.019 121.223 -0.233 0.000 2.622 393 L HA 0.001 4.339 4.340 -0.003 0.000 0.233 393 L C 0.287 177.040 176.870 -0.196 0.000 1.156 393 L CA 0.038 54.761 54.840 -0.194 0.000 0.866 393 L CB -0.752 41.200 42.059 -0.177 0.000 0.980 393 L HN 0.603 nan 8.230 nan 0.000 0.448 394 H N -0.061 118.884 119.070 -0.210 0.000 2.557 394 H HA -0.171 4.383 4.556 -0.003 0.000 0.319 394 H C -0.031 175.158 175.328 -0.232 0.000 1.102 394 H CA 0.813 56.735 56.048 -0.211 0.000 1.126 394 H CB -1.591 28.031 29.762 -0.233 0.000 1.498 394 H HN 0.493 nan 8.280 nan 0.000 0.411 395 I N -3.276 117.213 120.570 -0.135 0.000 2.957 395 I HA 0.551 4.719 4.170 -0.003 0.000 0.310 395 I C 0.418 176.493 176.117 -0.069 0.000 1.063 395 I CA -1.181 60.067 61.300 -0.086 0.000 1.033 395 I CB 2.161 40.116 38.000 -0.074 0.000 1.230 395 I HN 0.141 nan 8.210 nan 0.000 0.447 396 S N 2.369 118.057 115.700 -0.020 0.000 2.558 396 S HA 0.085 4.553 4.470 -0.003 0.000 0.288 396 S C 0.452 175.006 174.600 -0.077 0.000 1.318 396 S CA -0.198 57.978 58.200 -0.038 0.000 1.056 396 S CB -0.001 63.200 63.200 0.002 0.000 0.853 396 S HN 0.881 nan 8.310 nan 0.000 0.505 397 N N 0.297 118.928 118.700 -0.115 0.000 2.714 397 N HA -0.174 4.564 4.740 -0.003 0.000 0.252 397 N C -0.247 175.113 175.510 -0.251 0.000 1.014 397 N CA 1.298 54.250 53.050 -0.165 0.000 0.735 397 N CB -2.037 36.400 38.487 -0.084 0.000 0.924 397 N HN 1.030 nan 8.380 nan 0.000 0.540 398 S N -1.151 114.344 115.700 -0.343 0.000 2.632 398 S HA 0.739 5.207 4.470 -0.003 0.000 0.289 398 S C -0.792 173.486 174.600 -0.536 0.000 1.115 398 S CA -0.844 57.148 58.200 -0.346 0.000 0.889 398 S CB 3.058 66.140 63.200 -0.196 0.000 1.116 398 S HN 0.230 nan 8.310 nan 0.000 0.486 399 H N -0.237 118.782 119.070 -0.084 0.000 2.821 399 H HA 0.552 5.106 4.556 -0.003 0.000 0.373 399 H C -2.843 172.421 175.328 -0.107 0.000 1.165 399 H CA -1.543 54.450 56.048 -0.092 0.000 1.154 399 H CB 1.234 30.957 29.762 -0.064 0.000 1.765 399 H HN 0.449 nan 8.280 nan 0.000 0.549 400 P HA 0.017 nan 4.420 nan 0.000 0.265 400 P C -0.097 177.190 177.300 -0.022 0.000 1.187 400 P CA 0.200 63.268 63.100 -0.052 0.000 0.766 400 P CB 0.534 32.198 31.700 -0.061 0.000 0.820 404 T N -3.094 111.477 114.554 0.027 0.000 2.902 404 T HA 0.339 4.687 4.350 -0.003 0.000 0.280 404 T C 0.891 175.614 174.700 0.038 0.000 0.992 404 T CA -0.198 61.909 62.100 0.011 0.000 1.015 404 T CB 1.662 70.529 68.868 -0.002 0.000 1.044 404 T HN 0.516 nan 8.240 nan 0.000 0.520 405 S N 0.768 116.488 115.700 0.034 0.000 2.383 405 S HA -0.129 4.339 4.470 -0.003 0.000 0.229 405 S C 1.656 176.298 174.600 0.071 0.000 1.030 405 S CA 1.269 59.519 58.200 0.082 0.000 1.002 405 S CB -0.527 62.698 63.200 0.042 0.000 0.829 405 S HN 0.769 nan 8.310 nan 0.000 0.467 406 D N 1.460 121.866 120.400 0.009 0.000 2.097 406 D HA -0.110 4.528 4.640 -0.003 0.000 0.195 406 D C 2.176 178.428 176.300 -0.081 0.000 0.989 406 D CA 1.059 55.038 54.000 -0.034 0.000 0.827 406 D CB -0.329 40.444 40.800 -0.045 0.000 0.966 406 D HN 0.524 nan 8.370 nan 0.000 0.456 407 Q N -0.419 119.326 119.800 -0.093 0.000 2.084 407 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 407 Q C 2.146 177.997 176.000 -0.248 0.000 0.978 407 Q CA 1.009 56.654 55.803 -0.263 0.000 0.844 407 Q CB -0.296 28.341 28.738 -0.168 0.000 0.898 407 Q HN 0.468 nan 8.270 nan 0.000 0.426 408 Y N 1.723 121.965 120.300 -0.097 0.000 2.097 408 Y HA -0.315 4.233 4.550 -0.003 0.000 0.282 408 Y C 2.011 177.922 175.900 0.019 0.000 1.152 408 Y CA 1.387 59.511 58.100 0.041 0.000 1.136 408 Y CB 0.199 38.688 38.460 0.047 0.000 0.975 408 Y HN -0.073 nan 8.280 nan 0.000 0.498 409 K N 0.625 120.974 120.400 -0.085 0.000 2.103 409 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 409 K C 2.188 178.699 176.600 -0.149 0.000 1.048 409 K CA 1.368 57.551 56.287 -0.174 0.000 0.930 409 K CB -0.859 31.587 32.500 -0.091 0.000 0.716 409 K HN 0.468 nan 8.250 nan 0.000 0.444 410 A N -0.285 122.439 122.820 -0.161 0.000 1.933 410 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 410 A C 2.054 179.592 177.584 -0.077 0.000 1.175 410 A CA 1.290 53.230 52.037 -0.161 0.000 0.628 410 A CB -0.823 18.023 19.000 -0.257 0.000 0.814 410 A HN 0.408 nan 8.150 nan 0.000 0.444 411 Y N -0.330 119.949 120.300 -0.036 0.000 2.293 411 Y HA -0.112 4.436 4.550 -0.003 0.000 0.291 411 Y C 2.238 178.102 175.900 -0.060 0.000 1.137 411 Y CA 0.666 58.754 58.100 -0.021 0.000 1.202 411 Y CB -0.177 38.300 38.460 0.027 0.000 0.990 411 Y HN 0.193 nan 8.280 nan 0.000 0.537 412 L N -0.340 120.882 121.223 -0.003 0.000 2.056 412 L HA -0.244 4.094 4.340 -0.003 0.000 0.207 412 L C 2.478 179.340 176.870 -0.012 0.000 1.078 412 L CA 1.030 55.828 54.840 -0.070 0.000 0.749 412 L CB -0.548 41.368 42.059 -0.238 0.000 0.901 412 L HN 0.293 nan 8.230 nan 0.000 0.433 413 Q N -0.285 119.500 119.800 -0.026 0.000 2.096 413 Q HA -0.269 4.069 4.340 -0.003 0.000 0.204 413 Q C 1.778 177.790 176.000 0.021 0.000 0.982 413 Q CA 1.922 57.714 55.803 -0.017 0.000 0.850 413 Q CB -0.392 28.326 28.738 -0.034 0.000 0.901 413 Q HN 0.477 nan 8.270 nan 0.000 0.422 414 D N 0.698 121.133 120.400 0.057 0.000 2.144 414 D HA -0.087 4.551 4.640 -0.003 0.000 0.200 414 D C 1.947 178.301 176.300 0.091 0.000 0.978 414 D CA 0.389 54.438 54.000 0.081 0.000 0.833 414 D CB -0.174 40.702 40.800 0.126 0.000 0.961 414 D HN 0.109 nan 8.370 nan 0.000 0.470 415 L N -0.056 121.226 121.223 0.099 0.000 2.081 415 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 415 L C 2.288 179.243 176.870 0.141 0.000 1.080 415 L CA 0.886 55.791 54.840 0.109 0.000 0.754 415 L CB -0.187 41.936 42.059 0.107 0.000 0.893 415 L HN 0.024 nan 8.230 nan 0.000 0.433 416 V N -0.312 119.684 119.914 0.136 0.000 2.380 416 V HA -0.287 3.831 4.120 -0.003 0.000 0.251 416 V C 2.380 178.608 176.094 0.223 0.000 1.063 416 V CA 1.730 64.149 62.300 0.198 0.000 1.055 416 V CB -0.573 31.270 31.823 0.033 0.000 0.657 416 V HN 0.469 nan 8.190 nan 0.000 0.455 417 E N 0.473 120.750 120.200 0.129 0.000 2.338 417 E HA -0.081 4.267 4.350 -0.003 0.000 0.197 417 E C 2.094 178.777 176.600 0.138 0.000 1.007 417 E CA 1.080 57.551 56.400 0.118 0.000 0.849 417 E CB -0.316 29.430 29.700 0.075 0.000 0.774 417 E HN 0.646 nan 8.360 nan 0.000 0.506 418 G N -0.176 108.709 108.800 0.142 0.000 3.233 418 G HA2 0.220 4.178 3.960 -0.003 0.000 0.227 418 G HA3 0.220 4.178 3.960 -0.003 0.000 0.227 418 G C 0.513 175.488 174.900 0.126 0.000 1.175 418 G CA -0.182 44.991 45.100 0.122 0.000 0.781 418 G HN 0.028 nan 8.290 nan 0.000 0.542 419 M N -0.012 119.689 119.600 0.168 0.000 2.658 419 M HA 0.361 4.839 4.480 -0.003 0.000 0.295 419 M C -1.535 174.799 176.300 0.056 0.000 1.248 419 M CA -0.968 54.374 55.300 0.069 0.000 0.843 419 M CB 2.318 34.901 32.600 -0.029 0.000 1.749 419 M HN -0.222 nan 8.290 nan 0.000 0.464 420 D N 0.989 121.325 120.400 -0.107 0.000 2.255 420 D HA 0.556 5.194 4.640 -0.003 0.000 0.249 420 D C -1.443 174.637 176.300 -0.366 0.000 1.078 420 D CA 0.486 54.454 54.000 -0.053 0.000 0.896 420 D CB 0.906 41.725 40.800 0.033 0.000 1.194 420 D HN 0.224 nan 8.370 nan 0.000 0.429 421 F N 0.161 120.156 119.950 0.075 0.000 2.585 421 F HA 0.374 4.899 4.527 -0.003 0.000 0.319 421 F C 0.870 176.711 175.800 0.068 0.000 1.165 421 F CA -0.907 57.130 58.000 0.062 0.000 0.949 421 F CB 1.016 40.037 39.000 0.036 0.000 1.218 421 F HN 0.207 nan 8.300 nan 0.000 0.453 422 Q N 1.420 121.342 119.800 0.203 0.000 2.340 422 Q HA 0.689 5.027 4.340 -0.003 0.000 0.249 422 Q C 0.099 176.182 176.000 0.138 0.000 0.957 422 Q CA -0.141 55.752 55.803 0.150 0.000 0.882 422 Q CB 0.926 29.738 28.738 0.124 0.000 1.235 422 Q HN 1.003 nan 8.270 nan 0.000 0.439 423 G N 1.196 110.058 108.800 0.103 0.000 2.489 423 G HA2 0.753 4.711 3.960 -0.003 0.000 0.327 423 G HA3 0.753 4.711 3.960 -0.003 0.000 0.327 423 G C -2.422 172.515 174.900 0.063 0.000 1.189 423 G CA -1.378 43.770 45.100 0.080 0.000 0.962 423 G HN 0.724 nan 8.290 nan 0.000 0.486 424 P HA 0.251 nan 4.420 nan 0.000 0.270 424 P C 0.759 178.081 177.300 0.037 0.000 1.242 424 P CA 0.982 64.107 63.100 0.041 0.000 0.768 424 P CB 1.029 32.750 31.700 0.034 0.000 0.820 425 G N 2.849 111.670 108.800 0.036 0.000 2.481 425 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.200 425 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.200 425 G C 0.219 175.138 174.900 0.033 0.000 1.012 425 G CA -0.409 44.710 45.100 0.031 0.000 0.676 425 G HN 0.526 nan 8.290 nan 0.000 0.488 426 E N 0.000 120.224 120.200 0.040 0.000 2.725 426 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 426 E CA 0.000 56.425 56.400 0.041 0.000 0.976 426 E CB 0.000 29.732 29.700 0.053 0.000 0.812 426 E HN 0.000 nan 8.360 nan 0.000 0.440