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 2vrw_1_B DATA FIRST_RESID 190 DATA SEQUENCE TEYDKRCCCL REIQQTEEKY TDTLGSIQQH FMKPLQRFLK PQDMETIFVN DATA SEQUENCE IEELFSVHTH FLKELKDALA GPGATTLYQV FIKYKERFLV YGRYCSQVES DATA SEQUENCE ASKHLDQVAT AREDVQMKLE ECSQRANNGR FTLRDLLMVP MQRVLKYHLL DATA SEQUENCE LQELVKHTQD ATEKENLRLA LDAMRDLAQC VNEVKRDNET LRQITNFQLS DATA SEQUENCE IENLDQSLAN YGRPKIDGEL KITSVERRSK TDRYAFLLDK ALLICKRRGD DATA SEQUENCE SYDLKASVNL HSFQVRDXXX XXXXXKKWSH MFLLIEDQGA QGYELFFKTR DATA SEQUENCE ELKKKWMEQF EMAISNIYPE NATANGHDFQ MFSFEETTSC KACQMLLRGT DATA SEQUENCE FYQGYRCYRC RAPAHKECLG RVPPC 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 T HA 0.000 nan 4.350 nan 0.000 0.228 190 T C 0.000 174.709 174.700 0.014 0.000 1.109 190 T CA 0.000 62.114 62.100 0.023 0.000 1.349 190 T CB 0.000 68.872 68.868 0.007 0.000 0.612 191 E N 0.682 120.913 120.200 0.052 0.000 2.077 191 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 191 E C 1.413 178.061 176.600 0.080 0.000 0.989 191 E CA 1.508 57.950 56.400 0.070 0.000 0.800 191 E CB -0.253 29.511 29.700 0.106 0.000 0.746 191 E HN 0.619 nan 8.360 nan 0.000 0.452 192 Y N 1.803 122.097 120.300 -0.010 0.000 2.242 192 Y HA -0.196 4.353 4.550 -0.001 0.000 0.291 192 Y C 1.438 177.318 175.900 -0.032 0.000 1.137 192 Y CA 1.587 59.681 58.100 -0.009 0.000 1.181 192 Y CB -0.082 38.376 38.460 -0.002 0.000 0.989 192 Y HN -0.021 nan 8.280 nan 0.000 0.527 193 D N 0.074 120.454 120.400 -0.033 0.000 2.123 193 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 193 D C 1.975 178.153 176.300 -0.203 0.000 0.992 193 D CA 1.636 55.565 54.000 -0.119 0.000 0.833 193 D CB -0.183 40.588 40.800 -0.048 0.000 0.954 193 D HN 0.403 nan 8.370 nan 0.000 0.455 194 K N 0.384 120.632 120.400 -0.253 0.000 2.097 194 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 194 K C 2.189 178.548 176.600 -0.403 0.000 1.050 194 K CA 0.374 56.376 56.287 -0.476 0.000 0.938 194 K CB 0.064 32.017 32.500 -0.912 0.000 0.718 194 K HN 0.016 nan 8.250 nan 0.000 0.442 195 R N 1.006 121.368 120.500 -0.231 0.000 2.083 195 R HA -0.178 4.162 4.340 -0.001 0.000 0.237 195 R C 2.102 178.305 176.300 -0.160 0.000 1.137 195 R CA 2.006 58.047 56.100 -0.098 0.000 0.951 195 R CB -0.410 29.841 30.300 -0.082 0.000 0.851 195 R HN 0.245 nan 8.270 nan 0.000 0.434 196 C N -0.280 118.843 119.300 -0.295 0.000 2.457 196 C HA -0.031 4.428 4.460 -0.001 0.000 0.278 196 C C 2.956 177.864 174.990 -0.137 0.000 1.309 196 C CA 0.102 58.972 59.018 -0.247 0.000 1.735 196 C CB -0.980 26.552 27.740 -0.348 0.000 1.992 196 C HN 0.677 nan 8.230 nan 0.000 0.493 197 C N -0.360 118.858 119.300 -0.136 0.000 2.413 197 C HA -0.173 4.287 4.460 -0.001 0.000 0.276 197 C C 3.028 177.990 174.990 -0.045 0.000 1.248 197 C CA 1.334 60.300 59.018 -0.088 0.000 1.742 197 C CB -1.609 26.068 27.740 -0.105 0.000 2.017 197 C HN 0.814 nan 8.230 nan 0.000 0.481 198 C N 0.433 119.714 119.300 -0.032 0.000 2.429 198 C HA -0.058 4.401 4.460 -0.001 0.000 0.277 198 C C 2.654 177.667 174.990 0.038 0.000 1.262 198 C CA 1.065 60.105 59.018 0.036 0.000 1.733 198 C CB -1.520 26.294 27.740 0.123 0.000 2.010 198 C HN 0.623 nan 8.230 nan 0.000 0.483 199 L N 0.325 121.559 121.223 0.019 0.000 2.042 199 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 199 L C 3.015 179.900 176.870 0.025 0.000 1.076 199 L CA 1.727 56.586 54.840 0.031 0.000 0.749 199 L CB -0.737 41.325 42.059 0.006 0.000 0.893 199 L HN 0.344 nan 8.230 nan 0.000 0.432 200 R N -0.193 120.307 120.500 0.000 0.000 2.081 200 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 200 R C 2.227 178.538 176.300 0.018 0.000 1.131 200 R CA 1.533 57.634 56.100 0.002 0.000 0.960 200 R CB -0.282 30.010 30.300 -0.013 0.000 0.856 200 R HN 0.427 nan 8.270 nan 0.000 0.436 201 E N 1.009 121.222 120.200 0.022 0.000 2.106 201 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 201 E C 1.948 178.582 176.600 0.056 0.000 0.984 201 E CA 0.904 57.322 56.400 0.030 0.000 0.806 201 E CB 0.004 29.718 29.700 0.023 0.000 0.750 201 E HN 0.281 nan 8.360 nan 0.000 0.458 202 I N 0.967 121.586 120.570 0.083 0.000 2.163 202 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 202 I C 2.864 179.055 176.117 0.123 0.000 1.085 202 I CA 1.648 63.035 61.300 0.145 0.000 1.347 202 I CB -0.374 37.746 38.000 0.201 0.000 1.044 202 I HN 0.284 nan 8.210 nan 0.000 0.408 203 Q N 0.674 120.515 119.800 0.068 0.000 2.046 203 Q HA -0.253 4.086 4.340 -0.001 0.000 0.200 203 Q C 2.269 178.298 176.000 0.048 0.000 0.975 203 Q CA 1.560 57.384 55.803 0.034 0.000 0.836 203 Q CB -0.022 28.717 28.738 0.003 0.000 0.896 203 Q HN 0.517 nan 8.270 nan 0.000 0.428 204 Q N -0.364 119.462 119.800 0.044 0.000 2.084 204 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 204 Q C 2.168 178.204 176.000 0.060 0.000 0.978 204 Q CA 2.033 57.861 55.803 0.043 0.000 0.844 204 Q CB -0.062 28.694 28.738 0.030 0.000 0.898 204 Q HN 0.609 nan 8.270 nan 0.000 0.426 205 T N -1.694 112.899 114.554 0.065 0.000 2.904 205 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 205 T C 1.672 176.448 174.700 0.126 0.000 1.059 205 T CA 1.242 63.382 62.100 0.066 0.000 1.137 205 T CB -0.025 68.857 68.868 0.023 0.000 0.879 205 T HN 0.100 nan 8.240 nan 0.000 0.467 206 E N 1.695 121.997 120.200 0.169 0.000 2.106 206 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 206 E C 2.172 178.905 176.600 0.221 0.000 0.984 206 E CA 1.273 57.835 56.400 0.270 0.000 0.806 206 E CB -0.313 29.557 29.700 0.283 0.000 0.750 206 E HN 0.721 nan 8.360 nan 0.000 0.458 207 E N 0.232 120.509 120.200 0.129 0.000 2.058 207 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 207 E C 2.029 178.690 176.600 0.102 0.000 0.997 207 E CA 1.399 57.855 56.400 0.093 0.000 0.801 207 E CB -0.143 29.591 29.700 0.057 0.000 0.746 207 E HN 0.130 nan 8.360 nan 0.000 0.450 208 K N 0.148 120.611 120.400 0.105 0.000 2.057 208 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 208 K C 2.191 178.860 176.600 0.114 0.000 1.049 208 K CA 1.232 57.575 56.287 0.093 0.000 0.931 208 K CB -0.209 32.336 32.500 0.075 0.000 0.714 208 K HN 0.100 nan 8.250 nan 0.000 0.440 209 Y N 1.628 121.937 120.300 0.015 0.000 2.145 209 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 209 Y C 2.088 178.005 175.900 0.029 0.000 1.145 209 Y CA 2.209 60.300 58.100 -0.015 0.000 1.148 209 Y CB -0.678 37.750 38.460 -0.052 0.000 0.981 209 Y HN 0.059 nan 8.280 nan 0.000 0.507 210 T N 0.373 114.907 114.554 -0.034 0.000 2.720 210 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 210 T C 1.358 176.098 174.700 0.067 0.000 1.037 210 T CA 1.665 63.742 62.100 -0.039 0.000 1.144 210 T CB -0.392 68.516 68.868 0.068 0.000 0.864 210 T HN 0.355 nan 8.240 nan 0.000 0.444 211 D N 0.822 121.263 120.400 0.069 0.000 2.144 211 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 211 D C 2.334 178.660 176.300 0.043 0.000 0.984 211 D CA 1.111 55.163 54.000 0.086 0.000 0.834 211 D CB -0.603 40.245 40.800 0.080 0.000 0.955 211 D HN 0.328 nan 8.370 nan 0.000 0.465 212 T N 1.041 115.584 114.554 -0.018 0.000 2.746 212 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 212 T C 2.205 176.853 174.700 -0.087 0.000 1.039 212 T CA 0.540 62.614 62.100 -0.044 0.000 1.142 212 T CB -0.253 68.575 68.868 -0.068 0.000 0.866 212 T HN 0.134 nan 8.240 nan 0.000 0.444 213 L N 0.650 121.763 121.223 -0.185 0.000 2.012 213 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 213 L C 3.045 179.818 176.870 -0.161 0.000 1.073 213 L CA 1.477 56.235 54.840 -0.137 0.000 0.748 213 L CB -1.120 40.887 42.059 -0.087 0.000 0.891 213 L HN 0.366 nan 8.230 nan 0.000 0.431 214 G N -1.168 107.549 108.800 -0.139 0.000 2.440 214 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 214 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 214 G C 1.812 176.578 174.900 -0.224 0.000 1.154 214 G CA 1.084 45.939 45.100 -0.409 0.000 0.767 214 G HN 0.357 nan 8.290 nan 0.000 0.552 215 S N 0.079 115.767 115.700 -0.019 0.000 2.368 215 S HA -0.053 4.417 4.470 -0.001 0.000 0.225 215 S C 2.420 177.159 174.600 0.232 0.000 1.030 215 S CA 1.052 59.355 58.200 0.172 0.000 0.999 215 S CB -0.276 63.089 63.200 0.274 0.000 0.844 215 S HN 0.382 nan 8.310 nan 0.000 0.459 216 I N 1.150 121.798 120.570 0.129 0.000 2.163 216 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 216 I C 2.822 178.969 176.117 0.050 0.000 1.085 216 I CA 1.733 63.123 61.300 0.149 0.000 1.347 216 I CB -0.452 37.562 38.000 0.024 0.000 1.044 216 I HN 0.457 nan 8.210 nan 0.000 0.408 217 Q N 0.314 120.026 119.800 -0.148 0.000 2.050 217 Q HA -0.290 4.049 4.340 -0.001 0.000 0.202 217 Q C 2.235 178.099 176.000 -0.227 0.000 0.980 217 Q CA 1.810 57.455 55.803 -0.264 0.000 0.840 217 Q CB 0.089 28.567 28.738 -0.433 0.000 0.898 217 Q HN 0.354 nan 8.270 nan 0.000 0.424 218 Q N -1.377 118.278 119.800 -0.242 0.000 2.297 218 Q HA -0.032 4.307 4.340 -0.001 0.000 0.203 218 Q C 1.388 177.196 176.000 -0.320 0.000 0.931 218 Q CA 1.073 56.690 55.803 -0.310 0.000 0.885 218 Q CB 0.374 28.865 28.738 -0.412 0.000 0.991 218 Q HN 0.475 nan 8.270 nan 0.000 0.498 219 H N -1.908 117.131 119.070 -0.051 0.000 2.562 219 H HA 0.156 4.712 4.556 -0.001 0.000 0.267 219 H C 0.575 175.681 175.328 -0.370 0.000 0.959 219 H CA 0.678 56.613 56.048 -0.188 0.000 1.204 219 H CB 0.546 30.181 29.762 -0.212 0.000 1.430 219 H HN 0.241 nan 8.280 nan 0.000 0.545 220 F N -0.869 119.103 119.950 0.038 0.000 2.532 220 F HA 0.115 4.641 4.527 -0.001 0.000 0.276 220 F C 2.524 178.281 175.800 -0.073 0.000 0.911 220 F CA -0.000 58.027 58.000 0.045 0.000 1.196 220 F CB -0.133 38.962 39.000 0.158 0.000 1.087 220 F HN -0.145 nan 8.300 nan 0.000 0.775 221 M N 0.440 119.965 119.600 -0.124 0.000 2.065 221 M HA -0.216 4.264 4.480 -0.001 0.000 0.259 221 M C 2.324 178.504 176.300 -0.200 0.000 1.069 221 M CA 1.708 56.716 55.300 -0.486 0.000 1.110 221 M CB -0.421 31.755 32.600 -0.708 0.000 1.328 221 M HN -0.012 nan 8.290 nan 0.000 0.405 222 K N 0.408 120.722 120.400 -0.144 0.000 1.991 222 K HA -0.159 4.161 4.320 -0.001 0.000 0.212 222 K C -0.672 175.921 176.600 -0.012 0.000 1.049 222 K CA 1.866 58.103 56.287 -0.083 0.000 0.932 222 K CB -1.459 30.981 32.500 -0.101 0.000 0.717 222 K HN 0.150 nan 8.250 nan 0.000 0.441 223 P HA -0.108 nan 4.420 nan 0.000 0.216 223 P C 1.417 178.824 177.300 0.180 0.000 1.150 223 P CA 1.146 64.288 63.100 0.069 0.000 0.837 223 P CB -0.001 31.697 31.700 -0.004 0.000 0.786 224 L N -1.041 120.265 121.223 0.139 0.000 2.376 224 L HA -0.097 4.243 4.340 -0.001 0.000 0.219 224 L C 2.487 179.524 176.870 0.280 0.000 1.133 224 L CA 0.931 55.910 54.840 0.231 0.000 0.816 224 L CB -0.713 41.496 42.059 0.249 0.000 0.933 224 L HN 0.018 nan 8.230 nan 0.000 0.449 225 Q N -0.290 119.612 119.800 0.170 0.000 2.234 225 Q HA -0.178 4.161 4.340 -0.001 0.000 0.206 225 Q C 1.975 178.048 176.000 0.122 0.000 0.980 225 Q CA 1.011 56.888 55.803 0.123 0.000 0.869 225 Q CB 0.081 28.850 28.738 0.053 0.000 0.912 225 Q HN 0.338 nan 8.270 nan 0.000 0.436 226 R N -0.970 119.625 120.500 0.159 0.000 2.299 226 R HA 0.004 4.344 4.340 -0.001 0.000 0.197 226 R C 0.889 177.105 176.300 -0.141 0.000 0.971 226 R CA 0.627 56.734 56.100 0.011 0.000 1.030 226 R CB 0.280 30.562 30.300 -0.030 0.000 0.932 226 R HN 0.265 nan 8.270 nan 0.000 0.477 227 F N -0.796 119.179 119.950 0.041 0.000 2.637 227 F HA 0.250 4.777 4.527 -0.001 0.000 0.284 227 F C 0.820 176.652 175.800 0.053 0.000 1.105 227 F CA 0.027 58.054 58.000 0.044 0.000 1.356 227 F CB 0.366 39.396 39.000 0.050 0.000 1.096 227 F HN -0.246 nan 8.300 nan 0.000 0.616 228 L N 1.212 122.587 121.223 0.253 0.000 2.334 228 L HA 0.387 4.726 4.340 -0.001 0.000 0.276 228 L C -0.176 176.778 176.870 0.140 0.000 1.014 228 L CA -1.091 53.863 54.840 0.190 0.000 0.815 228 L CB 1.606 43.796 42.059 0.219 0.000 1.268 228 L HN -0.118 nan 8.230 nan 0.000 0.428 229 K N 2.171 122.640 120.400 0.116 0.000 2.380 229 K HA 0.092 4.411 4.320 -0.001 0.000 0.267 229 K C -1.806 174.856 176.600 0.103 0.000 0.990 229 K CA -1.370 54.972 56.287 0.092 0.000 0.946 229 K CB 0.190 32.738 32.500 0.080 0.000 0.937 229 K HN 0.252 nan 8.250 nan 0.000 0.491 230 P HA -0.243 nan 4.420 nan 0.000 0.216 230 P C 1.401 178.750 177.300 0.082 0.000 1.150 230 P CA 1.378 64.525 63.100 0.078 0.000 0.843 230 P CB 0.160 31.892 31.700 0.053 0.000 0.787 231 Q N -0.646 119.194 119.800 0.068 0.000 2.084 231 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 231 Q C 1.631 177.670 176.000 0.066 0.000 0.978 231 Q CA 1.677 57.508 55.803 0.047 0.000 0.844 231 Q CB -0.372 28.385 28.738 0.033 0.000 0.898 231 Q HN 0.187 nan 8.270 nan 0.000 0.426 232 D N -0.459 120.024 120.400 0.139 0.000 2.117 232 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 232 D C 1.832 178.255 176.300 0.205 0.000 0.982 232 D CA 1.010 55.154 54.000 0.241 0.000 0.828 232 D CB -0.080 40.870 40.800 0.250 0.000 0.967 232 D HN 0.286 nan 8.370 nan 0.000 0.464 233 M N 0.501 120.232 119.600 0.218 0.000 2.108 233 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 233 M C 2.157 178.630 176.300 0.288 0.000 1.066 233 M CA 1.177 56.676 55.300 0.332 0.000 1.107 233 M CB -0.957 31.800 32.600 0.262 0.000 1.356 233 M HN 0.139 nan 8.290 nan 0.000 0.406 234 E N -0.250 120.046 120.200 0.159 0.000 2.072 234 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 234 E C 1.708 178.341 176.600 0.055 0.000 0.985 234 E CA 1.795 58.259 56.400 0.106 0.000 0.801 234 E CB 0.161 29.895 29.700 0.057 0.000 0.750 234 E HN 0.423 nan 8.360 nan 0.000 0.452 235 T N 0.805 115.360 114.554 0.001 0.000 2.821 235 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 235 T C 1.852 176.510 174.700 -0.071 0.000 1.046 235 T CA 1.261 63.310 62.100 -0.086 0.000 1.139 235 T CB -0.087 68.615 68.868 -0.276 0.000 0.871 235 T HN 0.179 nan 8.240 nan 0.000 0.454 236 I N -0.471 120.060 120.570 -0.064 0.000 2.400 236 I HA 0.037 4.206 4.170 -0.001 0.000 0.248 236 I C 1.455 177.320 176.117 -0.419 0.000 1.109 236 I CA 1.146 62.272 61.300 -0.290 0.000 1.425 236 I CB -0.089 37.629 38.000 -0.470 0.000 1.094 236 I HN 0.155 nan 8.210 nan 0.000 0.425 237 F N -0.429 119.558 119.950 0.061 0.000 2.746 237 F HA 0.178 4.704 4.527 -0.001 0.000 0.297 237 F C 1.484 177.351 175.800 0.113 0.000 1.113 237 F CA -0.134 57.919 58.000 0.088 0.000 1.367 237 F CB -0.375 38.675 39.000 0.082 0.000 1.111 237 F HN -0.256 nan 8.300 nan 0.000 0.590 238 V N 0.618 120.636 119.914 0.173 0.000 0.690 238 V HA -0.484 3.636 4.120 -0.001 0.000 0.092 238 V C 1.129 177.336 176.094 0.188 0.000 0.789 238 V CA 1.900 64.271 62.300 0.119 0.000 3.100 238 V CB -1.256 30.566 31.823 -0.002 0.000 0.195 238 V HN 0.589 nan 8.190 nan 0.000 0.099 239 N N 0.396 119.241 118.700 0.242 0.000 2.328 239 N HA 0.227 4.966 4.740 -0.001 0.000 0.247 239 N C 0.682 176.300 175.510 0.181 0.000 1.165 239 N CA 0.536 53.699 53.050 0.188 0.000 0.873 239 N CB 0.275 38.844 38.487 0.137 0.000 1.125 239 N HN 0.759 nan 8.380 nan 0.000 0.513 240 I N 1.262 121.975 120.570 0.239 0.000 2.248 240 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 240 I C 1.792 177.978 176.117 0.115 0.000 1.107 240 I CA 1.656 63.041 61.300 0.141 0.000 1.373 240 I CB 0.130 38.260 38.000 0.217 0.000 1.055 240 I HN 0.211 nan 8.210 nan 0.000 0.418 241 E N -0.406 119.866 120.200 0.120 0.000 2.150 241 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 241 E C 1.977 178.682 176.600 0.175 0.000 0.985 241 E CA 1.178 57.658 56.400 0.133 0.000 0.814 241 E CB -0.103 29.647 29.700 0.084 0.000 0.752 241 E HN 0.469 nan 8.360 nan 0.000 0.466 242 E N 0.827 121.105 120.200 0.130 0.000 2.072 242 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 242 E C 1.762 178.444 176.600 0.136 0.000 0.985 242 E CA 0.714 57.182 56.400 0.113 0.000 0.801 242 E CB -0.089 29.657 29.700 0.077 0.000 0.750 242 E HN 0.058 nan 8.360 nan 0.000 0.452 243 L N 0.085 121.375 121.223 0.111 0.000 2.012 243 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 243 L C 2.271 179.326 176.870 0.309 0.000 1.073 243 L CA 1.724 56.665 54.840 0.169 0.000 0.748 243 L CB -1.173 40.868 42.059 -0.030 0.000 0.891 243 L HN 0.263 nan 8.230 nan 0.000 0.431 244 F N -0.612 119.389 119.950 0.086 0.000 2.134 244 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 244 F C 2.825 178.717 175.800 0.153 0.000 1.097 244 F CA 1.620 59.666 58.000 0.076 0.000 1.264 244 F CB -0.454 38.551 39.000 0.008 0.000 1.001 244 F HN 0.094 nan 8.300 nan 0.000 0.479 245 S N -0.407 115.375 115.700 0.137 0.000 2.348 245 S HA -0.152 4.317 4.470 -0.001 0.000 0.221 245 S C 2.155 176.866 174.600 0.184 0.000 1.033 245 S CA 1.634 59.901 58.200 0.111 0.000 1.010 245 S CB -0.798 62.496 63.200 0.158 0.000 0.891 245 S HN 0.194 nan 8.310 nan 0.000 0.442 246 V N 1.377 121.396 119.914 0.175 0.000 2.255 246 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 246 V C 2.239 178.440 176.094 0.179 0.000 1.051 246 V CA 2.471 64.880 62.300 0.182 0.000 1.018 246 V CB -1.041 30.868 31.823 0.143 0.000 0.641 246 V HN 0.593 nan 8.190 nan 0.000 0.445 247 H N -0.344 118.860 119.070 0.223 0.000 2.423 247 H HA -0.097 4.459 4.556 -0.001 0.000 0.297 247 H C 2.432 177.802 175.328 0.070 0.000 1.075 247 H CA 1.815 58.015 56.048 0.253 0.000 1.342 247 H CB -0.385 29.555 29.762 0.298 0.000 1.395 247 H HN 0.350 nan 8.280 nan 0.000 0.530 248 T N -0.472 114.033 114.554 -0.082 0.000 2.720 248 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 248 T C 1.434 176.003 174.700 -0.219 0.000 1.037 248 T CA 1.895 63.822 62.100 -0.288 0.000 1.144 248 T CB -0.277 68.225 68.868 -0.609 0.000 0.864 248 T HN 0.559 nan 8.240 nan 0.000 0.444 249 H N -0.515 118.531 119.070 -0.040 0.000 2.372 249 H HA 0.161 4.717 4.556 -0.001 0.000 0.301 249 H C 1.807 177.103 175.328 -0.053 0.000 1.065 249 H CA 1.072 57.125 56.048 0.008 0.000 1.364 249 H CB -0.401 29.421 29.762 0.101 0.000 1.406 249 H HN 0.278 nan 8.280 nan 0.000 0.521 250 F N 1.129 120.918 119.950 -0.269 0.000 2.065 250 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 250 F C 2.196 177.772 175.800 -0.374 0.000 1.112 250 F CA 1.163 58.708 58.000 -0.758 0.000 1.212 250 F CB -0.641 37.875 39.000 -0.807 0.000 0.975 250 F HN 0.168 nan 8.300 nan 0.000 0.476 251 L N 1.079 122.161 121.223 -0.236 0.000 2.042 251 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 251 L C 2.463 179.177 176.870 -0.260 0.000 1.076 251 L CA 2.457 57.142 54.840 -0.257 0.000 0.749 251 L CB -1.190 40.836 42.059 -0.055 0.000 0.893 251 L HN 0.307 nan 8.230 nan 0.000 0.432 252 K N -0.476 119.808 120.400 -0.193 0.000 2.032 252 K HA -0.220 4.099 4.320 -0.001 0.000 0.209 252 K C 1.953 178.454 176.600 -0.165 0.000 1.048 252 K CA 2.035 58.231 56.287 -0.150 0.000 0.927 252 K CB -0.215 32.215 32.500 -0.117 0.000 0.712 252 K HN 0.533 nan 8.250 nan 0.000 0.441 253 E N 0.381 120.462 120.200 -0.198 0.000 2.106 253 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 253 E C 2.012 178.440 176.600 -0.286 0.000 0.984 253 E CA 0.869 57.158 56.400 -0.185 0.000 0.806 253 E CB -0.076 29.563 29.700 -0.101 0.000 0.750 253 E HN 0.210 nan 8.360 nan 0.000 0.458 254 L N 1.852 122.779 121.223 -0.493 0.000 2.017 254 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 254 L C 1.907 178.619 176.870 -0.264 0.000 1.073 254 L CA 1.888 56.421 54.840 -0.512 0.000 0.745 254 L CB -0.169 41.421 42.059 -0.781 0.000 0.894 254 L HN -0.092 nan 8.230 nan 0.000 0.432 255 K N -0.628 119.644 120.400 -0.214 0.000 2.057 255 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 255 K C 1.795 178.341 176.600 -0.090 0.000 1.049 255 K CA 1.489 57.703 56.287 -0.122 0.000 0.931 255 K CB -0.372 32.069 32.500 -0.099 0.000 0.714 255 K HN 0.392 nan 8.250 nan 0.000 0.440 256 D N 0.890 121.232 120.400 -0.097 0.000 2.104 256 D HA -0.147 4.492 4.640 -0.001 0.000 0.194 256 D C 1.901 178.169 176.300 -0.053 0.000 0.994 256 D CA 1.436 55.397 54.000 -0.065 0.000 0.830 256 D CB -0.251 40.512 40.800 -0.061 0.000 0.959 256 D HN 0.191 nan 8.370 nan 0.000 0.452 257 A N 0.764 123.540 122.820 -0.072 0.000 1.883 257 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 257 A C 2.419 179.995 177.584 -0.014 0.000 1.186 257 A CA 1.053 53.065 52.037 -0.041 0.000 0.624 257 A CB -0.855 18.108 19.000 -0.062 0.000 0.822 257 A HN 0.230 nan 8.150 nan 0.000 0.444 258 L N -1.020 120.186 121.223 -0.029 0.000 2.201 258 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 258 L C 2.815 179.684 176.870 -0.002 0.000 1.105 258 L CA 0.849 55.686 54.840 -0.007 0.000 0.775 258 L CB -0.386 41.662 42.059 -0.018 0.000 0.913 258 L HN 0.442 nan 8.230 nan 0.000 0.440 259 A N -0.011 122.803 122.820 -0.012 0.000 2.169 259 A HA 0.206 4.525 4.320 -0.001 0.000 0.212 259 A C 1.360 178.947 177.584 0.006 0.000 1.153 259 A CA 0.593 52.627 52.037 -0.005 0.000 0.756 259 A CB -0.613 18.379 19.000 -0.013 0.000 0.813 259 A HN 0.329 nan 8.150 nan 0.000 0.471 260 G N 0.102 108.907 108.800 0.009 0.000 2.507 260 G HA2 0.468 4.427 3.960 -0.001 0.000 0.271 260 G HA3 0.468 4.427 3.960 -0.001 0.000 0.271 260 G C -2.815 172.104 174.900 0.031 0.000 1.189 260 G CA -1.315 43.796 45.100 0.018 0.000 0.859 260 G HN 0.080 nan 8.290 nan 0.000 0.542 261 P HA 0.148 nan 4.420 nan 0.000 0.260 261 P C 0.996 178.328 177.300 0.054 0.000 1.185 261 P CA 1.460 64.585 63.100 0.041 0.000 0.763 261 P CB 0.749 32.470 31.700 0.035 0.000 0.776 262 G N 4.071 112.910 108.800 0.065 0.000 2.175 262 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.265 262 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.265 262 G C 0.735 175.685 174.900 0.083 0.000 0.979 262 G CA 0.500 45.649 45.100 0.082 0.000 0.663 262 G HN 0.956 nan 8.290 nan 0.000 0.533 263 A N -1.523 121.339 122.820 0.071 0.000 2.748 263 A HA -0.082 4.238 4.320 -0.001 0.000 0.297 263 A C 2.348 179.999 177.584 0.111 0.000 1.508 263 A CA 2.693 54.776 52.037 0.076 0.000 0.799 263 A CB -2.375 16.668 19.000 0.071 0.000 1.011 263 A HN 2.417 nan 8.150 nan 0.000 0.500 264 T N -3.529 111.093 114.554 0.113 0.000 2.962 264 T HA -0.040 4.310 4.350 -0.001 0.000 0.270 264 T C 1.550 176.404 174.700 0.256 0.000 1.088 264 T CA 2.072 64.265 62.100 0.155 0.000 1.127 264 T CB -0.788 68.153 68.868 0.122 0.000 0.883 264 T HN 1.556 nan 8.240 nan 0.000 0.493 265 T N -0.881 113.776 114.554 0.172 0.000 3.107 265 T HA 0.289 4.639 4.350 -0.001 0.000 0.249 265 T C 1.608 176.358 174.700 0.084 0.000 1.096 265 T CA -0.063 62.105 62.100 0.113 0.000 1.012 265 T CB -0.298 68.583 68.868 0.022 0.000 0.977 265 T HN 0.202 nan 8.240 nan 0.000 0.527 266 L N 1.932 123.262 121.223 0.179 0.000 2.013 266 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 266 L C 2.309 179.369 176.870 0.317 0.000 1.073 266 L CA 2.072 57.031 54.840 0.198 0.000 0.753 266 L CB -1.153 41.049 42.059 0.238 0.000 0.890 266 L HN 0.583 nan 8.230 nan 0.000 0.432 267 Y N -0.802 119.623 120.300 0.208 0.000 2.207 267 Y HA -0.216 4.333 4.550 -0.001 0.000 0.287 267 Y C 2.263 178.302 175.900 0.231 0.000 1.156 267 Y CA 1.551 59.794 58.100 0.239 0.000 1.182 267 Y CB -1.423 37.117 38.460 0.132 0.000 0.979 267 Y HN 0.362 nan 8.280 nan 0.000 0.521 268 Q N 0.533 119.970 119.800 -0.605 0.000 2.124 268 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 268 Q C 2.394 178.323 176.000 -0.119 0.000 0.977 268 Q CA 1.952 57.464 55.803 -0.485 0.000 0.850 268 Q CB -0.282 28.157 28.738 -0.498 0.000 0.901 268 Q HN 0.496 nan 8.270 nan 0.000 0.429 269 V N 0.318 120.201 119.914 -0.053 0.000 2.295 269 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 269 V C 1.862 178.011 176.094 0.091 0.000 1.049 269 V CA 1.812 64.099 62.300 -0.022 0.000 1.024 269 V CB -0.668 31.013 31.823 -0.237 0.000 0.648 269 V HN 0.249 nan 8.190 nan 0.000 0.447 270 F N -0.104 119.958 119.950 0.186 0.000 2.102 270 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 270 F C 2.207 178.084 175.800 0.128 0.000 1.105 270 F CA 1.785 59.909 58.000 0.207 0.000 1.239 270 F CB -0.633 38.467 39.000 0.167 0.000 0.991 270 F HN 0.046 nan 8.300 nan 0.000 0.474 271 I N -0.134 120.587 120.570 0.253 0.000 2.226 271 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 271 I C 2.467 178.611 176.117 0.045 0.000 1.100 271 I CA 1.402 62.777 61.300 0.126 0.000 1.374 271 I CB -0.483 37.559 38.000 0.070 0.000 1.057 271 I HN 0.069 nan 8.210 nan 0.000 0.413 272 K N 0.353 120.764 120.400 0.020 0.000 2.113 272 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 272 K C 1.821 178.295 176.600 -0.211 0.000 1.047 272 K CA 1.845 58.086 56.287 -0.076 0.000 0.928 272 K CB -0.103 32.384 32.500 -0.022 0.000 0.716 272 K HN 0.294 nan 8.250 nan 0.000 0.446 273 Y N 0.196 120.361 120.300 -0.224 0.000 2.462 273 Y HA 0.069 4.618 4.550 -0.001 0.000 0.261 273 Y C 1.950 177.528 175.900 -0.536 0.000 1.146 273 Y CA 0.196 57.977 58.100 -0.533 0.000 1.283 273 Y CB 0.363 38.290 38.460 -0.889 0.000 1.090 273 Y HN 0.009 nan 8.280 nan 0.000 0.526 274 K N 1.172 121.537 120.400 -0.059 0.000 2.034 274 K HA -0.288 4.031 4.320 -0.001 0.000 0.214 274 K C 1.424 178.054 176.600 0.049 0.000 1.051 274 K CA 2.347 58.682 56.287 0.080 0.000 0.931 274 K CB -0.077 32.482 32.500 0.098 0.000 0.715 274 K HN 0.417 nan 8.250 nan 0.000 0.446 275 E N -0.283 119.896 120.200 -0.036 0.000 2.152 275 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 275 E C 2.212 178.789 176.600 -0.038 0.000 0.983 275 E CA 0.682 57.069 56.400 -0.022 0.000 0.818 275 E CB 0.063 29.733 29.700 -0.050 0.000 0.758 275 E HN 0.292 nan 8.360 nan 0.000 0.467 276 R N -0.044 120.359 120.500 -0.161 0.000 2.120 276 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 276 R C 1.645 177.951 176.300 0.010 0.000 1.123 276 R CA 0.909 56.906 56.100 -0.172 0.000 0.975 276 R CB -0.102 29.971 30.300 -0.377 0.000 0.866 276 R HN 0.108 nan 8.270 nan 0.000 0.446 277 F N 0.634 120.627 119.950 0.073 0.000 2.771 277 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 277 F C 1.621 177.571 175.800 0.250 0.000 1.177 277 F CA 0.308 58.422 58.000 0.190 0.000 1.450 277 F CB -0.348 38.734 39.000 0.138 0.000 1.114 277 F HN -0.016 nan 8.300 nan 0.000 0.587 278 L N -0.169 121.236 121.223 0.303 0.000 2.456 278 L HA -0.147 4.192 4.340 -0.001 0.000 0.224 278 L C 2.350 179.346 176.870 0.210 0.000 1.148 278 L CA 0.528 55.505 54.840 0.230 0.000 0.825 278 L CB -0.699 41.443 42.059 0.138 0.000 0.937 278 L HN 0.118 nan 8.230 nan 0.000 0.450 279 V N -4.212 115.813 119.914 0.185 0.000 2.688 279 V HA -0.310 3.809 4.120 -0.001 0.000 0.256 279 V C 2.056 178.197 176.094 0.079 0.000 1.084 279 V CA 1.384 63.744 62.300 0.100 0.000 1.103 279 V CB -1.325 30.523 31.823 0.041 0.000 0.688 279 V HN 0.321 nan 8.190 nan 0.000 0.480 280 Y N 2.526 122.949 120.300 0.204 0.000 2.403 280 Y HA 0.113 4.663 4.550 -0.001 0.000 0.291 280 Y C 2.663 178.674 175.900 0.185 0.000 1.143 280 Y CA 1.331 59.552 58.100 0.201 0.000 1.257 280 Y CB -0.938 37.610 38.460 0.146 0.000 0.984 280 Y HN 0.347 nan 8.280 nan 0.000 0.550 281 G N -0.024 108.935 108.800 0.266 0.000 2.459 281 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.217 281 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.217 281 G C 1.790 176.779 174.900 0.147 0.000 1.183 281 G CA 1.007 46.216 45.100 0.182 0.000 0.776 281 G HN 0.295 nan 8.290 nan 0.000 0.552 282 R N -0.974 119.604 120.500 0.131 0.000 2.083 282 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 282 R C 2.294 178.652 176.300 0.096 0.000 1.137 282 R CA 1.663 57.820 56.100 0.095 0.000 0.951 282 R CB -0.575 29.775 30.300 0.083 0.000 0.851 282 R HN 0.443 nan 8.270 nan 0.000 0.434 283 Y N 0.515 120.843 120.300 0.047 0.000 2.114 283 Y HA -0.290 4.259 4.550 -0.001 0.000 0.284 283 Y C 2.416 178.361 175.900 0.075 0.000 1.143 283 Y CA 1.937 60.066 58.100 0.049 0.000 1.135 283 Y CB -0.427 38.048 38.460 0.024 0.000 0.980 283 Y HN 0.164 nan 8.280 nan 0.000 0.499 284 C N -0.615 118.828 119.300 0.238 0.000 2.432 284 C HA -0.090 4.369 4.460 -0.001 0.000 0.280 284 C C 2.777 177.784 174.990 0.029 0.000 1.353 284 C CA 1.344 60.451 59.018 0.147 0.000 1.766 284 C CB -1.294 26.568 27.740 0.203 0.000 1.924 284 C HN 0.557 nan 8.230 nan 0.000 0.509 285 S N 0.034 115.747 115.700 0.023 0.000 2.461 285 S HA -0.093 4.376 4.470 -0.001 0.000 0.228 285 S C 1.726 176.293 174.600 -0.054 0.000 1.005 285 S CA 0.987 59.185 58.200 -0.004 0.000 0.942 285 S CB -0.197 63.014 63.200 0.018 0.000 0.776 285 S HN 0.722 nan 8.310 nan 0.000 0.514 286 Q N -0.484 119.247 119.800 -0.115 0.000 2.246 286 Q HA 0.255 4.595 4.340 -0.001 0.000 0.222 286 Q C 1.745 177.608 176.000 -0.228 0.000 0.851 286 Q CA 0.016 55.726 55.803 -0.155 0.000 0.945 286 Q CB 0.325 28.973 28.738 -0.150 0.000 1.122 286 Q HN 0.332 nan 8.270 nan 0.000 0.508 287 V N 1.313 121.046 119.914 -0.301 0.000 2.515 287 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 287 V C 1.629 177.626 176.094 -0.161 0.000 1.058 287 V CA 1.935 64.037 62.300 -0.330 0.000 1.064 287 V CB 0.034 31.643 31.823 -0.356 0.000 0.675 287 V HN 0.334 nan 8.190 nan 0.000 0.461 288 E N -0.067 120.069 120.200 -0.105 0.000 2.031 288 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 288 E C 2.363 178.926 176.600 -0.063 0.000 0.994 288 E CA 1.617 57.978 56.400 -0.065 0.000 0.800 288 E CB -0.392 29.282 29.700 -0.045 0.000 0.752 288 E HN 0.638 nan 8.360 nan 0.000 0.447 289 S N 0.593 116.250 115.700 -0.072 0.000 2.370 289 S HA -0.221 4.248 4.470 -0.001 0.000 0.226 289 S C 2.128 176.696 174.600 -0.054 0.000 1.033 289 S CA 1.343 59.506 58.200 -0.061 0.000 1.011 289 S CB -0.234 62.919 63.200 -0.078 0.000 0.852 289 S HN 0.325 nan 8.310 nan 0.000 0.457 290 A N 0.718 123.480 122.820 -0.098 0.000 1.877 290 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 290 A C 2.510 180.048 177.584 -0.078 0.000 1.186 290 A CA 2.279 54.254 52.037 -0.104 0.000 0.620 290 A CB -1.545 17.344 19.000 -0.185 0.000 0.822 290 A HN 0.686 nan 8.150 nan 0.000 0.443 291 S N -0.553 115.098 115.700 -0.082 0.000 2.356 291 S HA -0.213 4.256 4.470 -0.001 0.000 0.223 291 S C 2.136 176.713 174.600 -0.039 0.000 1.032 291 S CA 2.070 60.230 58.200 -0.066 0.000 1.005 291 S CB -0.307 62.860 63.200 -0.054 0.000 0.867 291 S HN 0.472 nan 8.310 nan 0.000 0.449 292 K N 0.948 121.337 120.400 -0.019 0.000 2.032 292 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 292 K C 2.236 178.852 176.600 0.027 0.000 1.048 292 K CA 2.128 58.416 56.287 0.001 0.000 0.927 292 K CB -0.886 31.619 32.500 0.007 0.000 0.712 292 K HN 0.678 nan 8.250 nan 0.000 0.441 293 H N -0.575 118.456 119.070 -0.065 0.000 2.357 293 H HA -0.104 4.451 4.556 -0.001 0.000 0.301 293 H C 1.936 177.227 175.328 -0.062 0.000 1.082 293 H CA 1.557 57.570 56.048 -0.058 0.000 1.342 293 H CB 0.077 29.800 29.762 -0.065 0.000 1.389 293 H HN 0.202 nan 8.280 nan 0.000 0.511 294 L N 1.436 122.605 121.223 -0.090 0.000 2.012 294 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 294 L C 1.766 178.564 176.870 -0.119 0.000 1.073 294 L CA 1.959 56.715 54.840 -0.140 0.000 0.748 294 L CB -0.741 41.237 42.059 -0.134 0.000 0.891 294 L HN 0.146 nan 8.230 nan 0.000 0.431 295 D N -0.789 119.562 120.400 -0.082 0.000 2.123 295 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 295 D C 2.229 178.486 176.300 -0.072 0.000 0.992 295 D CA 1.373 55.336 54.000 -0.061 0.000 0.833 295 D CB -0.099 40.678 40.800 -0.038 0.000 0.954 295 D HN 0.548 nan 8.370 nan 0.000 0.455 296 Q N 0.013 119.756 119.800 -0.095 0.000 2.050 296 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 296 Q C 2.404 178.327 176.000 -0.128 0.000 0.980 296 Q CA 0.930 56.674 55.803 -0.098 0.000 0.840 296 Q CB 0.011 28.697 28.738 -0.086 0.000 0.898 296 Q HN 0.172 nan 8.270 nan 0.000 0.424 297 V N 1.005 120.790 119.914 -0.216 0.000 2.343 297 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 297 V C 2.270 178.313 176.094 -0.084 0.000 1.051 297 V CA 1.829 64.026 62.300 -0.173 0.000 1.036 297 V CB -0.994 30.688 31.823 -0.234 0.000 0.654 297 V HN 0.387 nan 8.190 nan 0.000 0.451 298 A N -0.251 122.523 122.820 -0.077 0.000 1.930 298 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 298 A C 2.385 179.952 177.584 -0.029 0.000 1.175 298 A CA 2.361 54.373 52.037 -0.042 0.000 0.627 298 A CB -0.846 18.132 19.000 -0.037 0.000 0.815 298 A HN 0.508 nan 8.150 nan 0.000 0.443 299 T N 0.092 114.626 114.554 -0.034 0.000 2.812 299 T HA 0.068 4.418 4.350 -0.001 0.000 0.264 299 T C 2.207 176.897 174.700 -0.016 0.000 1.042 299 T CA 1.347 63.434 62.100 -0.022 0.000 1.140 299 T CB -0.328 68.526 68.868 -0.022 0.000 0.870 299 T HN 0.561 nan 8.240 nan 0.000 0.445 300 A N 1.415 124.221 122.820 -0.022 0.000 1.929 300 A HA 0.071 4.391 4.320 -0.001 0.000 0.216 300 A C 1.387 178.971 177.584 -0.001 0.000 1.176 300 A CA 0.796 52.825 52.037 -0.012 0.000 0.628 300 A CB -0.067 18.921 19.000 -0.019 0.000 0.816 300 A HN 0.362 nan 8.150 nan 0.000 0.444 301 R N 0.042 120.542 120.500 0.001 0.000 2.320 301 R HA 0.270 4.610 4.340 -0.001 0.000 0.319 301 R C -0.017 176.297 176.300 0.023 0.000 0.969 301 R CA -0.471 55.642 56.100 0.022 0.000 0.857 301 R CB 1.068 31.392 30.300 0.039 0.000 1.160 301 R HN 0.291 nan 8.270 nan 0.000 0.491 302 E N 2.032 122.247 120.200 0.025 0.000 2.118 302 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 302 E C 1.134 177.752 176.600 0.030 0.000 0.992 302 E CA 1.711 58.124 56.400 0.022 0.000 0.804 302 E CB 0.217 29.930 29.700 0.022 0.000 0.741 302 E HN 0.666 nan 8.360 nan 0.000 0.458 303 D N 0.618 121.057 120.400 0.065 0.000 2.144 303 D HA -0.114 4.526 4.640 -0.001 0.000 0.199 303 D C 2.051 178.376 176.300 0.042 0.000 0.984 303 D CA 0.767 54.833 54.000 0.110 0.000 0.834 303 D CB -0.523 40.409 40.800 0.219 0.000 0.955 303 D HN 0.076 nan 8.370 nan 0.000 0.465 304 V N 0.819 120.752 119.914 0.032 0.000 2.379 304 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 304 V C 2.801 178.844 176.094 -0.084 0.000 1.044 304 V CA 1.835 64.097 62.300 -0.064 0.000 1.036 304 V CB -0.788 31.038 31.823 0.005 0.000 0.664 304 V HN 0.173 nan 8.190 nan 0.000 0.453 305 Q N 0.239 120.017 119.800 -0.036 0.000 2.061 305 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 305 Q C 2.074 178.050 176.000 -0.039 0.000 0.984 305 Q CA 2.266 58.052 55.803 -0.028 0.000 0.846 305 Q CB -0.444 28.286 28.738 -0.013 0.000 0.902 305 Q HN 0.590 nan 8.270 nan 0.000 0.421 306 M N -0.505 119.070 119.600 -0.043 0.000 2.132 306 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 306 M C 2.079 178.322 176.300 -0.095 0.000 1.065 306 M CA 1.669 56.941 55.300 -0.047 0.000 1.122 306 M CB -0.173 32.415 32.600 -0.019 0.000 1.365 306 M HN 0.041 nan 8.290 nan 0.000 0.411 307 K N 1.063 121.351 120.400 -0.188 0.000 2.057 307 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 307 K C 1.578 178.056 176.600 -0.204 0.000 1.049 307 K CA 1.399 57.499 56.287 -0.312 0.000 0.931 307 K CB -0.478 31.553 32.500 -0.781 0.000 0.714 307 K HN 0.276 nan 8.250 nan 0.000 0.440 308 L N 0.380 121.533 121.223 -0.117 0.000 2.046 308 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 308 L C 2.294 179.182 176.870 0.030 0.000 1.077 308 L CA 1.587 56.438 54.840 0.018 0.000 0.747 308 L CB -0.384 41.713 42.059 0.064 0.000 0.896 308 L HN 0.310 nan 8.230 nan 0.000 0.432 309 E N -0.291 119.903 120.200 -0.009 0.000 2.085 309 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 309 E C 2.090 178.663 176.600 -0.045 0.000 0.994 309 E CA 1.398 57.792 56.400 -0.010 0.000 0.801 309 E CB -0.032 29.658 29.700 -0.017 0.000 0.743 309 E HN 0.447 nan 8.360 nan 0.000 0.453 310 E N 0.294 120.445 120.200 -0.081 0.000 2.051 310 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 310 E C 2.110 178.607 176.600 -0.172 0.000 0.991 310 E CA 1.344 57.680 56.400 -0.106 0.000 0.799 310 E CB -0.051 29.587 29.700 -0.103 0.000 0.748 310 E HN 0.270 nan 8.360 nan 0.000 0.449 311 C N 0.243 119.389 119.300 -0.257 0.000 2.413 311 C HA -0.115 4.345 4.460 -0.001 0.000 0.276 311 C C 3.122 177.762 174.990 -0.584 0.000 1.248 311 C CA 1.224 59.915 59.018 -0.544 0.000 1.742 311 C CB -1.101 26.138 27.740 -0.834 0.000 2.017 311 C HN 0.552 nan 8.230 nan 0.000 0.481 312 S N -0.370 115.211 115.700 -0.198 0.000 2.370 312 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 312 S C 2.027 176.610 174.600 -0.029 0.000 1.033 312 S CA 1.516 59.776 58.200 0.099 0.000 1.011 312 S CB -0.295 63.023 63.200 0.196 0.000 0.852 312 S HN 0.602 nan 8.310 nan 0.000 0.457 313 Q N 0.761 120.512 119.800 -0.081 0.000 2.050 313 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 313 Q C 2.473 178.391 176.000 -0.135 0.000 0.980 313 Q CA 1.190 56.940 55.803 -0.090 0.000 0.840 313 Q CB -0.427 28.264 28.738 -0.077 0.000 0.898 313 Q HN 0.525 nan 8.270 nan 0.000 0.424 314 R N -0.062 120.319 120.500 -0.199 0.000 2.096 314 R HA -0.029 4.311 4.340 -0.001 0.000 0.235 314 R C 2.049 178.060 176.300 -0.481 0.000 1.127 314 R CA 1.199 57.137 56.100 -0.271 0.000 0.968 314 R CB -0.382 29.775 30.300 -0.240 0.000 0.861 314 R HN 0.214 nan 8.270 nan 0.000 0.440 315 A N 1.720 124.244 122.820 -0.494 0.000 1.903 315 A HA -0.124 4.196 4.320 -0.001 0.000 0.213 315 A C 1.092 178.597 177.584 -0.132 0.000 1.185 315 A CA 1.505 53.249 52.037 -0.489 0.000 0.628 315 A CB -0.077 18.873 19.000 -0.083 0.000 0.830 315 A HN 0.553 nan 8.150 nan 0.000 0.446 316 N N -3.793 114.889 118.700 -0.029 0.000 2.193 316 N HA 0.073 4.813 4.740 -0.001 0.000 0.236 316 N C -0.065 175.427 175.510 -0.030 0.000 1.347 316 N CA 0.260 53.337 53.050 0.045 0.000 0.812 316 N CB -0.185 38.438 38.487 0.228 0.000 1.297 316 N HN 0.079 nan 8.380 nan 0.000 0.499 317 N N 0.646 119.310 118.700 -0.059 0.000 2.776 317 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 317 N C 0.909 176.369 175.510 -0.084 0.000 1.112 317 N CA 1.599 54.606 53.050 -0.070 0.000 0.733 317 N CB -1.467 36.981 38.487 -0.065 0.000 1.097 317 N HN 0.992 nan 8.380 nan 0.000 0.558 318 G N -1.160 107.598 108.800 -0.071 0.000 2.159 318 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.256 318 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.256 318 G C 1.078 175.888 174.900 -0.150 0.000 0.977 318 G CA 0.745 45.803 45.100 -0.071 0.000 0.652 318 G HN 0.598 nan 8.290 nan 0.000 0.531 319 R N -1.202 119.125 120.500 -0.289 0.000 2.092 319 R HA 0.180 4.519 4.340 -0.001 0.000 0.231 319 R C 0.174 175.988 176.300 -0.811 0.000 1.119 319 R CA 1.200 56.895 56.100 -0.675 0.000 0.970 319 R CB -0.007 29.651 30.300 -1.071 0.000 0.864 319 R HN 0.410 nan 8.270 nan 0.000 0.440 320 F N -0.154 119.823 119.950 0.045 0.000 2.547 320 F HA 0.206 4.732 4.527 -0.001 0.000 0.316 320 F C 0.437 176.274 175.800 0.061 0.000 1.121 320 F CA -1.405 56.619 58.000 0.040 0.000 0.911 320 F CB 1.472 40.491 39.000 0.031 0.000 1.179 320 F HN -0.155 nan 8.300 nan 0.000 0.443 321 T N -0.303 114.372 114.554 0.202 0.000 2.828 321 T HA 0.237 4.586 4.350 -0.001 0.000 0.290 321 T C 1.048 175.757 174.700 0.015 0.000 1.019 321 T CA -0.656 61.520 62.100 0.127 0.000 1.031 321 T CB 1.024 69.936 68.868 0.074 0.000 1.001 321 T HN 0.615 nan 8.240 nan 0.000 0.531 322 L N 0.690 121.867 121.223 -0.077 0.000 2.042 322 L HA 0.010 4.350 4.340 -0.001 0.000 0.210 322 L C 2.872 179.640 176.870 -0.170 0.000 1.076 322 L CA 1.756 56.392 54.840 -0.339 0.000 0.749 322 L CB -0.915 40.977 42.059 -0.278 0.000 0.893 322 L HN 0.844 nan 8.230 nan 0.000 0.432 323 R N -0.586 119.868 120.500 -0.077 0.000 2.103 323 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 323 R C 1.873 178.153 176.300 -0.032 0.000 1.142 323 R CA 2.021 58.089 56.100 -0.054 0.000 0.960 323 R CB -0.325 29.958 30.300 -0.028 0.000 0.858 323 R HN 0.464 nan 8.270 nan 0.000 0.439 324 D N 0.471 120.867 120.400 -0.006 0.000 2.117 324 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 324 D C 2.001 178.281 176.300 -0.034 0.000 0.982 324 D CA 0.999 55.005 54.000 0.011 0.000 0.828 324 D CB -0.247 40.605 40.800 0.087 0.000 0.967 324 D HN 0.263 nan 8.370 nan 0.000 0.464 325 L N 0.381 121.560 121.223 -0.074 0.000 2.127 325 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 325 L C 2.396 179.240 176.870 -0.044 0.000 1.089 325 L CA 0.600 55.372 54.840 -0.114 0.000 0.757 325 L CB -0.344 41.590 42.059 -0.210 0.000 0.899 325 L HN 0.060 nan 8.230 nan 0.000 0.434 326 L N -1.114 120.100 121.223 -0.015 0.000 2.353 326 L HA -0.184 4.155 4.340 -0.001 0.000 0.220 326 L C 2.363 179.347 176.870 0.191 0.000 1.133 326 L CA 0.618 55.520 54.840 0.105 0.000 0.798 326 L CB -0.273 41.811 42.059 0.043 0.000 0.922 326 L HN 0.377 nan 8.230 nan 0.000 0.445 327 M N -1.365 118.291 119.600 0.094 0.000 2.541 327 M HA -0.018 4.461 4.480 -0.001 0.000 0.252 327 M C 2.159 178.506 176.300 0.078 0.000 1.125 327 M CA 0.672 56.034 55.300 0.103 0.000 1.091 327 M CB -0.142 32.484 32.600 0.044 0.000 1.420 327 M HN 0.057 nan 8.290 nan 0.000 0.486 328 V N 1.308 121.249 119.914 0.045 0.000 2.332 328 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 328 V C -0.575 175.568 176.094 0.082 0.000 1.055 328 V CA 1.881 64.199 62.300 0.030 0.000 1.038 328 V CB -1.968 29.865 31.823 0.017 0.000 0.651 328 V HN 0.240 nan 8.190 nan 0.000 0.450 329 P HA -0.197 nan 4.420 nan 0.000 0.215 329 P C 2.005 179.348 177.300 0.072 0.000 1.153 329 P CA 1.448 64.646 63.100 0.163 0.000 0.853 329 P CB -0.218 31.393 31.700 -0.149 0.000 0.788 330 M N -0.115 119.563 119.600 0.131 0.000 2.080 330 M HA -0.229 4.251 4.480 -0.001 0.000 0.260 330 M C 1.855 178.102 176.300 -0.088 0.000 1.068 330 M CA 2.018 57.365 55.300 0.078 0.000 1.109 330 M CB -1.246 31.435 32.600 0.134 0.000 1.342 330 M HN -0.014 nan 8.290 nan 0.000 0.405 331 Q N -0.592 119.148 119.800 -0.099 0.000 2.061 331 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 331 Q C 2.164 177.971 176.000 -0.321 0.000 0.984 331 Q CA 2.003 57.705 55.803 -0.168 0.000 0.846 331 Q CB -0.362 28.295 28.738 -0.136 0.000 0.902 331 Q HN 0.405 nan 8.270 nan 0.000 0.421 332 R N 0.763 120.982 120.500 -0.468 0.000 2.066 332 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 332 R C 2.040 177.796 176.300 -0.905 0.000 1.131 332 R CA 1.240 56.856 56.100 -0.806 0.000 0.955 332 R CB -1.016 28.440 30.300 -1.406 0.000 0.851 332 R HN 0.186 nan 8.270 nan 0.000 0.432 333 V N 0.489 119.918 119.914 -0.807 0.000 2.568 333 V HA -0.120 3.999 4.120 -0.001 0.000 0.253 333 V C 1.643 177.501 176.094 -0.393 0.000 1.072 333 V CA 1.747 63.601 62.300 -0.744 0.000 1.084 333 V CB -0.203 30.943 31.823 -1.128 0.000 0.676 333 V HN 0.373 nan 8.190 nan 0.000 0.469 334 L N -0.587 120.443 121.223 -0.321 0.000 2.591 334 L HA 0.117 4.456 4.340 -0.001 0.000 0.228 334 L C 2.113 178.844 176.870 -0.231 0.000 1.133 334 L CA 0.202 54.972 54.840 -0.116 0.000 0.880 334 L CB -0.412 41.616 42.059 -0.052 0.000 1.033 334 L HN 0.202 nan 8.230 nan 0.000 0.450 335 K N -0.642 119.493 120.400 -0.442 0.000 2.314 335 K HA 0.017 4.336 4.320 -0.001 0.000 0.198 335 K C 1.797 178.138 176.600 -0.433 0.000 1.045 335 K CA 0.718 56.716 56.287 -0.482 0.000 0.988 335 K CB -0.068 32.135 32.500 -0.494 0.000 0.783 335 K HN 0.191 nan 8.250 nan 0.000 0.484 336 Y N 1.539 121.718 120.300 -0.200 0.000 2.145 336 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 336 Y C 2.590 178.384 175.900 -0.176 0.000 1.145 336 Y CA 1.941 59.972 58.100 -0.115 0.000 1.148 336 Y CB -1.182 37.273 38.460 -0.008 0.000 0.981 336 Y HN 0.424 nan 8.280 nan 0.000 0.507 337 H N -1.769 117.308 119.070 0.011 0.000 2.421 337 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 337 H C 1.911 177.199 175.328 -0.067 0.000 1.087 337 H CA 1.769 57.788 56.048 -0.048 0.000 1.330 337 H CB -0.918 28.819 29.762 -0.041 0.000 1.388 337 H HN 0.292 nan 8.280 nan 0.000 0.526 338 L N 0.042 120.873 121.223 -0.654 0.000 2.027 338 L HA -0.113 4.226 4.340 -0.001 0.000 0.206 338 L C 2.530 179.281 176.870 -0.197 0.000 1.074 338 L CA 1.108 55.708 54.840 -0.401 0.000 0.745 338 L CB -0.388 41.406 42.059 -0.443 0.000 0.898 338 L HN 0.317 nan 8.230 nan 0.000 0.433 339 L N -0.531 120.594 121.223 -0.163 0.000 2.042 339 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 339 L C 2.484 179.312 176.870 -0.070 0.000 1.076 339 L CA 1.251 56.049 54.840 -0.071 0.000 0.749 339 L CB -0.374 41.689 42.059 0.007 0.000 0.893 339 L HN 0.258 nan 8.230 nan 0.000 0.432 340 L N -0.985 120.167 121.223 -0.117 0.000 2.109 340 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 340 L C 2.678 179.492 176.870 -0.094 0.000 1.086 340 L CA 0.972 55.730 54.840 -0.137 0.000 0.760 340 L CB -0.420 41.500 42.059 -0.232 0.000 0.910 340 L HN 0.345 nan 8.230 nan 0.000 0.437 341 Q N 0.065 119.816 119.800 -0.083 0.000 2.061 341 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 341 Q C 2.059 177.987 176.000 -0.120 0.000 0.984 341 Q CA 1.602 57.360 55.803 -0.074 0.000 0.846 341 Q CB 0.155 28.866 28.738 -0.045 0.000 0.902 341 Q HN 0.381 nan 8.270 nan 0.000 0.421 342 E N 0.435 120.553 120.200 -0.137 0.000 2.072 342 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 342 E C 2.038 178.474 176.600 -0.274 0.000 0.985 342 E CA 0.642 56.903 56.400 -0.231 0.000 0.801 342 E CB -0.397 29.233 29.700 -0.117 0.000 0.750 342 E HN 0.303 nan 8.360 nan 0.000 0.452 343 L N 0.792 121.965 121.223 -0.084 0.000 2.012 343 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 343 L C 2.354 179.205 176.870 -0.031 0.000 1.073 343 L CA 1.290 56.131 54.840 0.001 0.000 0.748 343 L CB -0.585 41.488 42.059 0.023 0.000 0.891 343 L HN -0.081 nan 8.230 nan 0.000 0.431 344 V N -0.118 119.757 119.914 -0.065 0.000 2.287 344 V HA -0.364 3.755 4.120 -0.001 0.000 0.248 344 V C 2.653 178.703 176.094 -0.073 0.000 1.053 344 V CA 2.232 64.498 62.300 -0.055 0.000 1.027 344 V CB -0.730 31.058 31.823 -0.057 0.000 0.646 344 V HN 0.551 nan 8.190 nan 0.000 0.447 345 K N -0.673 119.633 120.400 -0.156 0.000 2.032 345 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 345 K C 2.093 178.627 176.600 -0.110 0.000 1.048 345 K CA 2.144 58.323 56.287 -0.180 0.000 0.927 345 K CB -0.240 32.079 32.500 -0.301 0.000 0.712 345 K HN 0.680 nan 8.250 nan 0.000 0.441 346 H N -0.780 118.291 119.070 0.002 0.000 2.333 346 H HA -0.033 4.522 4.556 -0.001 0.000 0.302 346 H C 0.707 176.051 175.328 0.027 0.000 1.075 346 H CA 0.923 56.976 56.048 0.009 0.000 1.348 346 H CB -0.099 29.661 29.762 -0.003 0.000 1.393 346 H HN 0.089 nan 8.280 nan 0.000 0.509 347 T N 1.229 115.870 114.554 0.144 0.000 2.902 347 T HA -0.067 4.282 4.350 -0.001 0.000 0.301 347 T C 0.917 175.669 174.700 0.087 0.000 1.012 347 T CA -0.288 61.882 62.100 0.117 0.000 1.151 347 T CB 0.622 69.543 68.868 0.088 0.000 0.946 347 T HN 0.287 nan 8.240 nan 0.000 0.542 348 Q N 2.412 122.270 119.800 0.096 0.000 2.319 348 Q HA 0.132 4.472 4.340 -0.001 0.000 0.202 348 Q C -0.006 176.018 176.000 0.040 0.000 0.896 348 Q CA -0.005 55.835 55.803 0.061 0.000 0.942 348 Q CB 0.248 29.022 28.738 0.061 0.000 1.083 348 Q HN 0.674 nan 8.270 nan 0.000 0.510 349 D N 0.273 120.701 120.400 0.046 0.000 2.339 349 D HA 0.264 4.904 4.640 -0.001 0.000 0.241 349 D C 0.720 177.025 176.300 0.009 0.000 1.183 349 D CA -0.128 53.889 54.000 0.028 0.000 0.859 349 D CB 1.325 42.149 40.800 0.041 0.000 1.067 349 D HN 0.042 nan 8.370 nan 0.000 0.484 350 A N 3.366 126.186 122.820 -0.001 0.000 1.972 350 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 350 A C 2.051 179.619 177.584 -0.027 0.000 1.169 350 A CA 1.527 53.557 52.037 -0.012 0.000 0.635 350 A CB -0.405 18.589 19.000 -0.010 0.000 0.810 350 A HN 0.626 nan 8.150 nan 0.000 0.446 351 T N -0.564 113.973 114.554 -0.028 0.000 2.708 351 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 351 T C 1.879 176.530 174.700 -0.082 0.000 1.037 351 T CA 1.547 63.617 62.100 -0.050 0.000 1.146 351 T CB -0.210 68.637 68.868 -0.035 0.000 0.865 351 T HN 0.709 nan 8.240 nan 0.000 0.435 352 E N 0.920 121.088 120.200 -0.053 0.000 2.077 352 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 352 E C 2.213 178.772 176.600 -0.068 0.000 0.989 352 E CA 0.997 57.362 56.400 -0.058 0.000 0.800 352 E CB 0.019 29.721 29.700 0.004 0.000 0.746 352 E HN 0.363 nan 8.360 nan 0.000 0.452 353 K N 0.436 120.811 120.400 -0.042 0.000 2.032 353 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 353 K C 2.242 178.803 176.600 -0.065 0.000 1.048 353 K CA 1.724 57.987 56.287 -0.041 0.000 0.927 353 K CB -0.167 32.317 32.500 -0.026 0.000 0.712 353 K HN 0.202 nan 8.250 nan 0.000 0.441 354 E N 0.682 120.834 120.200 -0.080 0.000 2.051 354 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 354 E C 1.745 178.256 176.600 -0.148 0.000 0.991 354 E CA 1.315 57.660 56.400 -0.091 0.000 0.799 354 E CB 0.105 29.757 29.700 -0.081 0.000 0.748 354 E HN 0.231 nan 8.360 nan 0.000 0.449 355 N N 0.588 119.121 118.700 -0.279 0.000 2.084 355 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 355 N C 2.002 177.335 175.510 -0.295 0.000 1.030 355 N CA 0.982 53.678 53.050 -0.589 0.000 0.849 355 N CB -0.389 37.372 38.487 -1.210 0.000 1.012 355 N HN 0.226 nan 8.380 nan 0.000 0.423 356 L N 0.725 121.862 121.223 -0.142 0.000 2.191 356 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 356 L C 2.352 179.218 176.870 -0.006 0.000 1.103 356 L CA 0.851 55.688 54.840 -0.004 0.000 0.769 356 L CB -0.217 41.839 42.059 -0.006 0.000 0.908 356 L HN 0.132 nan 8.230 nan 0.000 0.438 357 R N -0.060 120.422 120.500 -0.030 0.000 2.120 357 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 357 R C 2.246 178.555 176.300 0.014 0.000 1.123 357 R CA 1.038 57.129 56.100 -0.015 0.000 0.975 357 R CB -0.293 29.992 30.300 -0.024 0.000 0.866 357 R HN 0.367 nan 8.270 nan 0.000 0.446 358 L N -0.155 121.093 121.223 0.041 0.000 2.093 358 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 358 L C 2.628 179.575 176.870 0.129 0.000 1.085 358 L CA 1.225 56.125 54.840 0.099 0.000 0.755 358 L CB -0.542 41.617 42.059 0.166 0.000 0.904 358 L HN 0.212 nan 8.230 nan 0.000 0.435 359 A N -0.103 122.809 122.820 0.154 0.000 1.929 359 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 359 A C 2.185 179.770 177.584 0.001 0.000 1.176 359 A CA 1.224 53.335 52.037 0.122 0.000 0.628 359 A CB -0.526 18.561 19.000 0.145 0.000 0.816 359 A HN 0.302 nan 8.150 nan 0.000 0.444 360 L N 0.358 121.568 121.223 -0.022 0.000 2.017 360 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 360 L C 1.608 178.482 176.870 0.007 0.000 1.073 360 L CA 2.552 57.375 54.840 -0.029 0.000 0.745 360 L CB -0.857 41.187 42.059 -0.026 0.000 0.894 360 L HN 0.326 nan 8.230 nan 0.000 0.432 361 D N 0.042 120.452 120.400 0.016 0.000 2.133 361 D HA -0.203 4.437 4.640 -0.001 0.000 0.195 361 D C 2.193 178.514 176.300 0.035 0.000 0.997 361 D CA 1.679 55.691 54.000 0.019 0.000 0.840 361 D CB -0.287 40.528 40.800 0.024 0.000 0.947 361 D HN 0.520 nan 8.370 nan 0.000 0.452 362 A N 0.597 123.454 122.820 0.062 0.000 1.902 362 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 362 A C 2.130 179.771 177.584 0.095 0.000 1.181 362 A CA 1.376 53.465 52.037 0.088 0.000 0.623 362 A CB -0.324 18.752 19.000 0.127 0.000 0.818 362 A HN 0.100 nan 8.150 nan 0.000 0.443 363 M N -0.955 118.697 119.600 0.087 0.000 2.349 363 M HA 0.025 4.504 4.480 -0.001 0.000 0.266 363 M C 2.106 178.450 176.300 0.074 0.000 1.076 363 M CA 1.061 56.428 55.300 0.112 0.000 1.126 363 M CB -1.063 31.603 32.600 0.110 0.000 1.392 363 M HN 0.401 nan 8.290 nan 0.000 0.440 364 R N 0.206 120.717 120.500 0.019 0.000 2.075 364 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 364 R C 1.894 178.161 176.300 -0.054 0.000 1.126 364 R CA 1.467 57.517 56.100 -0.083 0.000 0.963 364 R CB -0.302 29.939 30.300 -0.097 0.000 0.858 364 R HN 0.279 nan 8.270 nan 0.000 0.435 365 D N 0.648 121.045 120.400 -0.006 0.000 2.097 365 D HA -0.166 4.473 4.640 -0.001 0.000 0.195 365 D C 1.763 178.083 176.300 0.033 0.000 0.989 365 D CA 0.813 54.819 54.000 0.011 0.000 0.827 365 D CB -0.015 40.806 40.800 0.036 0.000 0.966 365 D HN 0.011 nan 8.370 nan 0.000 0.456 366 L N 0.726 121.987 121.223 0.063 0.000 1.989 366 L HA -0.113 4.227 4.340 -0.001 0.000 0.211 366 L C 2.244 179.149 176.870 0.059 0.000 1.071 366 L CA 2.530 57.425 54.840 0.092 0.000 0.749 366 L CB -1.185 40.959 42.059 0.141 0.000 0.890 366 L HN 0.066 nan 8.230 nan 0.000 0.431 367 A N -1.134 121.698 122.820 0.020 0.000 1.892 367 A HA -0.321 3.999 4.320 -0.001 0.000 0.218 367 A C 2.292 179.866 177.584 -0.018 0.000 1.188 367 A CA 2.014 54.041 52.037 -0.016 0.000 0.631 367 A CB -0.843 18.110 19.000 -0.080 0.000 0.822 367 A HN 0.618 nan 8.150 nan 0.000 0.447 368 Q N -0.586 119.196 119.800 -0.031 0.000 2.124 368 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 368 Q C 2.046 178.054 176.000 0.014 0.000 0.977 368 Q CA 2.091 57.880 55.803 -0.024 0.000 0.850 368 Q CB -0.922 27.790 28.738 -0.043 0.000 0.901 368 Q HN 0.670 nan 8.270 nan 0.000 0.429 369 C N -1.361 117.962 119.300 0.037 0.000 2.429 369 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 369 C C 2.568 177.604 174.990 0.077 0.000 1.262 369 C CA 0.809 59.865 59.018 0.064 0.000 1.733 369 C CB -0.964 26.825 27.740 0.082 0.000 2.010 369 C HN 0.378 nan 8.230 nan 0.000 0.483 370 V N 1.409 121.373 119.914 0.084 0.000 2.343 370 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 370 V C 2.255 178.397 176.094 0.079 0.000 1.051 370 V CA 2.427 64.791 62.300 0.106 0.000 1.036 370 V CB -0.902 30.993 31.823 0.121 0.000 0.654 370 V HN 0.571 nan 8.190 nan 0.000 0.451 371 N N 0.155 118.884 118.700 0.048 0.000 2.104 371 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 371 N C 1.790 177.323 175.510 0.038 0.000 1.024 371 N CA 1.467 54.536 53.050 0.033 0.000 0.853 371 N CB -0.074 38.417 38.487 0.007 0.000 1.008 371 N HN 0.383 nan 8.380 nan 0.000 0.424 372 E N -0.350 119.875 120.200 0.041 0.000 2.216 372 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 372 E C 2.087 178.727 176.600 0.067 0.000 0.988 372 E CA 0.262 56.689 56.400 0.045 0.000 0.834 372 E CB -0.315 29.408 29.700 0.039 0.000 0.772 372 E HN 0.219 nan 8.360 nan 0.000 0.479 373 V N 1.559 121.520 119.914 0.078 0.000 2.295 373 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 373 V C 2.518 178.662 176.094 0.084 0.000 1.049 373 V CA 1.924 64.279 62.300 0.092 0.000 1.024 373 V CB -0.387 31.497 31.823 0.100 0.000 0.648 373 V HN 0.208 nan 8.190 nan 0.000 0.447 374 K N 0.028 120.470 120.400 0.071 0.000 2.032 374 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 374 K C 2.438 179.069 176.600 0.052 0.000 1.048 374 K CA 1.712 58.032 56.287 0.055 0.000 0.927 374 K CB -0.212 32.316 32.500 0.047 0.000 0.712 374 K HN 0.256 nan 8.250 nan 0.000 0.441 375 R N 0.435 120.967 120.500 0.053 0.000 2.083 375 R HA -0.160 4.179 4.340 -0.001 0.000 0.237 375 R C 1.486 177.839 176.300 0.088 0.000 1.137 375 R CA 2.183 58.315 56.100 0.053 0.000 0.951 375 R CB -0.204 30.120 30.300 0.040 0.000 0.851 375 R HN 0.251 nan 8.270 nan 0.000 0.434 376 D N -0.114 120.359 120.400 0.123 0.000 2.117 376 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 376 D C 1.485 177.901 176.300 0.194 0.000 0.987 376 D CA 1.325 55.467 54.000 0.236 0.000 0.829 376 D CB -0.370 40.598 40.800 0.280 0.000 0.961 376 D HN 0.369 nan 8.370 nan 0.000 0.460 377 N N 0.179 118.942 118.700 0.105 0.000 2.166 377 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 377 N C 1.556 177.076 175.510 0.017 0.000 1.019 377 N CA 0.762 53.837 53.050 0.043 0.000 0.856 377 N CB 0.097 38.600 38.487 0.027 0.000 0.993 377 N HN 0.271 nan 8.380 nan 0.000 0.426 378 E N -0.131 120.087 120.200 0.029 0.000 2.047 378 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 378 E C 1.767 178.370 176.600 0.006 0.000 0.987 378 E CA 1.269 57.673 56.400 0.007 0.000 0.799 378 E CB -0.030 29.677 29.700 0.012 0.000 0.752 378 E HN 0.302 nan 8.360 nan 0.000 0.449 379 T N 1.542 116.131 114.554 0.058 0.000 2.720 379 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 379 T C 1.922 176.643 174.700 0.036 0.000 1.037 379 T CA 0.854 63.007 62.100 0.088 0.000 1.144 379 T CB -0.180 68.819 68.868 0.219 0.000 0.864 379 T HN 0.073 nan 8.240 nan 0.000 0.444 380 L N 0.235 121.456 121.223 -0.003 0.000 2.141 380 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 380 L C 2.918 179.717 176.870 -0.119 0.000 1.094 380 L CA 1.165 55.922 54.840 -0.137 0.000 0.763 380 L CB -0.407 41.527 42.059 -0.209 0.000 0.908 380 L HN 0.152 nan 8.230 nan 0.000 0.437 381 R N -0.414 120.031 120.500 -0.091 0.000 2.081 381 R HA -0.218 4.121 4.340 -0.001 0.000 0.235 381 R C 2.253 178.461 176.300 -0.154 0.000 1.131 381 R CA 1.551 57.590 56.100 -0.102 0.000 0.960 381 R CB -0.356 29.896 30.300 -0.079 0.000 0.856 381 R HN 0.461 nan 8.270 nan 0.000 0.436 382 Q N 1.008 120.697 119.800 -0.185 0.000 2.050 382 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 382 Q C 2.114 177.831 176.000 -0.472 0.000 0.980 382 Q CA 1.492 57.077 55.803 -0.363 0.000 0.840 382 Q CB -0.065 28.489 28.738 -0.307 0.000 0.898 382 Q HN 0.336 nan 8.270 nan 0.000 0.424 383 I N 0.434 120.880 120.570 -0.206 0.000 2.163 383 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 383 I C 2.306 178.388 176.117 -0.058 0.000 1.085 383 I CA 1.606 62.874 61.300 -0.053 0.000 1.347 383 I CB -0.441 37.553 38.000 -0.010 0.000 1.044 383 I HN 0.265 nan 8.210 nan 0.000 0.408 384 T N 0.673 115.168 114.554 -0.098 0.000 2.684 384 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 384 T C 1.724 176.391 174.700 -0.055 0.000 1.036 384 T CA 1.549 63.606 62.100 -0.071 0.000 1.148 384 T CB -0.374 68.446 68.868 -0.079 0.000 0.863 384 T HN 0.292 nan 8.240 nan 0.000 0.436 385 N N 0.858 119.495 118.700 -0.105 0.000 2.104 385 N HA -0.053 4.686 4.740 -0.001 0.000 0.190 385 N C 1.571 177.104 175.510 0.038 0.000 1.024 385 N CA 1.020 54.025 53.050 -0.075 0.000 0.853 385 N CB -0.584 37.813 38.487 -0.150 0.000 1.008 385 N HN 0.271 nan 8.380 nan 0.000 0.424 386 F N 1.624 121.556 119.950 -0.031 0.000 2.095 386 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 386 F C 2.671 178.365 175.800 -0.176 0.000 1.104 386 F CA 0.798 58.727 58.000 -0.119 0.000 1.232 386 F CB -1.186 37.696 39.000 -0.198 0.000 0.987 386 F HN 0.166 nan 8.300 nan 0.000 0.475 387 Q N 0.419 120.260 119.800 0.070 0.000 2.061 387 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 387 Q C 2.191 178.199 176.000 0.013 0.000 0.984 387 Q CA 1.692 57.497 55.803 0.003 0.000 0.846 387 Q CB -0.324 28.418 28.738 0.006 0.000 0.902 387 Q HN 0.436 nan 8.270 nan 0.000 0.421 388 L N -0.013 121.227 121.223 0.029 0.000 2.191 388 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 388 L C 2.421 179.325 176.870 0.057 0.000 1.103 388 L CA 1.054 55.913 54.840 0.033 0.000 0.769 388 L CB -0.286 41.788 42.059 0.026 0.000 0.908 388 L HN 0.205 nan 8.230 nan 0.000 0.438 389 S N -0.923 114.836 115.700 0.099 0.000 2.535 389 S HA 0.244 4.714 4.470 -0.001 0.000 0.214 389 S C 0.746 175.461 174.600 0.192 0.000 0.980 389 S CA -0.350 57.951 58.200 0.168 0.000 0.907 389 S CB 0.086 63.472 63.200 0.310 0.000 0.790 389 S HN 0.138 nan 8.310 nan 0.000 0.510 390 I N 2.429 123.048 120.570 0.081 0.000 2.359 390 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 390 I C -0.337 175.807 176.117 0.044 0.000 0.987 390 I CA -0.618 60.715 61.300 0.054 0.000 1.225 390 I CB 1.335 39.267 38.000 -0.113 0.000 1.366 390 I HN 0.053 nan 8.210 nan 0.000 0.466 391 E N 5.715 125.952 120.200 0.062 0.000 2.204 391 E HA 0.313 4.662 4.350 -0.001 0.000 0.276 391 E C -0.191 176.433 176.600 0.040 0.000 0.974 391 E CA -0.360 56.065 56.400 0.042 0.000 0.815 391 E CB 1.166 30.887 29.700 0.036 0.000 1.119 391 E HN 0.516 nan 8.360 nan 0.000 0.393 392 N N 0.758 119.478 118.700 0.033 0.000 2.869 392 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 392 N C -0.436 175.099 175.510 0.042 0.000 1.104 392 N CA 0.366 53.437 53.050 0.036 0.000 0.760 392 N CB -1.570 36.939 38.487 0.037 0.000 1.108 392 N HN 0.447 nan 8.380 nan 0.000 0.555 393 L N 1.085 122.332 121.223 0.040 0.000 2.453 393 L HA 0.038 4.378 4.340 -0.001 0.000 0.272 393 L C 1.569 178.483 176.870 0.073 0.000 1.182 393 L CA 0.212 55.089 54.840 0.061 0.000 0.858 393 L CB 0.421 42.514 42.059 0.058 0.000 1.120 393 L HN 0.027 nan 8.230 nan 0.000 0.474 394 D N 1.607 122.071 120.400 0.106 0.000 2.277 394 D HA -0.035 4.604 4.640 -0.001 0.000 0.208 394 D C 0.451 176.793 176.300 0.069 0.000 0.962 394 D CA 0.773 54.826 54.000 0.088 0.000 0.865 394 D CB 0.516 41.380 40.800 0.107 0.000 0.939 394 D HN 0.638 nan 8.370 nan 0.000 0.510 395 Q N -1.426 118.428 119.800 0.090 0.000 2.685 395 Q HA 0.357 4.696 4.340 -0.001 0.000 0.301 395 Q C -1.052 174.982 176.000 0.056 0.000 0.924 395 Q CA -0.826 54.998 55.803 0.036 0.000 0.755 395 Q CB 0.931 29.648 28.738 -0.035 0.000 1.470 395 Q HN -0.312 nan 8.270 nan 0.000 0.434 396 S N 0.982 116.687 115.700 0.008 0.000 2.563 396 S HA -0.038 4.431 4.470 -0.001 0.000 0.294 396 S C 0.891 175.535 174.600 0.072 0.000 1.279 396 S CA -0.286 57.921 58.200 0.012 0.000 1.069 396 S CB 0.339 63.518 63.200 -0.035 0.000 0.828 396 S HN 0.552 nan 8.310 nan 0.000 0.497 397 L N 4.179 125.469 121.223 0.111 0.000 2.141 397 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 397 L C 2.248 179.259 176.870 0.235 0.000 1.094 397 L CA 1.982 56.957 54.840 0.225 0.000 0.763 397 L CB -1.014 41.114 42.059 0.115 0.000 0.908 397 L HN 0.822 nan 8.230 nan 0.000 0.437 398 A N -0.760 122.113 122.820 0.090 0.000 2.125 398 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 398 A C 1.935 179.653 177.584 0.223 0.000 1.156 398 A CA 1.424 53.505 52.037 0.074 0.000 0.671 398 A CB -0.728 18.143 19.000 -0.216 0.000 0.794 398 A HN 0.566 nan 8.150 nan 0.000 0.459 399 N N -0.854 117.906 118.700 0.100 0.000 2.289 399 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 399 N C 0.875 176.434 175.510 0.082 0.000 1.016 399 N CA 1.278 54.359 53.050 0.052 0.000 0.872 399 N CB -0.525 37.850 38.487 -0.188 0.000 0.973 399 N HN 0.677 nan 8.380 nan 0.000 0.433 400 Y N 0.091 120.498 120.300 0.178 0.000 2.546 400 Y HA 0.214 4.763 4.550 -0.001 0.000 0.287 400 Y C 1.866 177.781 175.900 0.025 0.000 1.158 400 Y CA 0.438 58.594 58.100 0.092 0.000 1.307 400 Y CB -0.206 38.292 38.460 0.063 0.000 1.036 400 Y HN 0.078 nan 8.280 nan 0.000 0.532 401 G N 0.349 109.312 108.800 0.271 0.000 2.482 401 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.214 401 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.214 401 G C -0.614 174.473 174.900 0.310 0.000 1.271 401 G CA -0.955 44.236 45.100 0.152 0.000 0.944 401 G HN 0.143 nan 8.290 nan 0.000 0.568 402 R N 1.218 121.807 120.500 0.149 0.000 2.357 402 R HA 0.475 4.815 4.340 -0.001 0.000 0.296 402 R C -2.377 173.993 176.300 0.118 0.000 1.052 402 R CA -1.379 54.826 56.100 0.176 0.000 0.988 402 R CB 1.023 31.363 30.300 0.067 0.000 1.025 402 R HN 0.280 nan 8.270 nan 0.000 0.469 403 P HA -0.029 nan 4.420 nan 0.000 0.266 403 P C -0.124 177.197 177.300 0.035 0.000 1.195 403 P CA 0.075 63.265 63.100 0.150 0.000 0.768 403 P CB 0.806 32.717 31.700 0.352 0.000 0.838 404 K N 2.129 122.486 120.400 -0.073 0.000 2.312 404 K HA 0.380 4.700 4.320 -0.001 0.000 0.206 404 K C 0.726 177.167 176.600 -0.266 0.000 1.121 404 K CA 0.427 56.610 56.287 -0.174 0.000 0.923 404 K CB 0.571 32.917 32.500 -0.256 0.000 1.162 404 K HN 0.404 nan 8.250 nan 0.000 0.478 405 I N 1.666 121.996 120.570 -0.400 0.000 2.828 405 I HA 0.111 4.280 4.170 -0.001 0.000 0.295 405 I C -2.276 173.479 176.117 -0.603 0.000 1.459 405 I CA -0.631 60.320 61.300 -0.582 0.000 1.015 405 I CB 2.373 39.757 38.000 -1.028 0.000 1.345 405 I HN 0.142 nan 8.210 nan 0.000 0.449 406 D N 5.026 125.168 120.400 -0.429 0.000 2.645 406 D HA 0.789 5.428 4.640 -0.001 0.000 0.228 406 D C -0.665 175.485 176.300 -0.250 0.000 1.148 406 D CA -0.418 53.340 54.000 -0.403 0.000 0.860 406 D CB 2.743 43.197 40.800 -0.577 0.000 1.548 406 D HN 0.918 nan 8.370 nan 0.000 0.460 407 G N 0.388 108.850 108.800 -0.562 0.000 2.320 407 G HA2 0.202 4.162 3.960 -0.001 0.000 0.297 407 G HA3 0.202 4.162 3.960 -0.001 0.000 0.297 407 G C -1.511 172.899 174.900 -0.818 0.000 1.344 407 G CA -0.940 43.825 45.100 -0.559 0.000 0.851 407 G HN 0.465 nan 8.290 nan 0.000 0.567 408 E N -0.341 119.691 120.200 -0.279 0.000 2.360 408 E HA 0.466 4.815 4.350 -0.001 0.000 0.269 408 E C -0.359 176.249 176.600 0.014 0.000 1.022 408 E CA -0.092 56.282 56.400 -0.043 0.000 0.887 408 E CB 1.075 30.923 29.700 0.247 0.000 0.990 408 E HN 0.498 nan 8.360 nan 0.000 0.426 409 L N -0.317 120.854 121.223 -0.086 0.000 2.630 409 L HA 0.573 4.912 4.340 -0.001 0.000 0.258 409 L C -0.922 175.812 176.870 -0.225 0.000 1.072 409 L CA -1.102 53.646 54.840 -0.154 0.000 0.885 409 L CB 0.680 42.317 42.059 -0.702 0.000 1.502 409 L HN 0.206 nan 8.230 nan 0.000 0.406 410 K N 0.752 121.004 120.400 -0.247 0.000 2.270 410 K HA 0.859 5.178 4.320 -0.001 0.000 0.255 410 K C -1.375 175.150 176.600 -0.124 0.000 0.936 410 K CA -0.455 55.669 56.287 -0.272 0.000 0.809 410 K CB 2.293 34.544 32.500 -0.414 0.000 1.131 410 K HN 0.574 nan 8.250 nan 0.000 0.427 411 I N 1.478 121.990 120.570 -0.098 0.000 2.647 411 I HA 0.263 4.433 4.170 -0.001 0.000 0.295 411 I C -0.167 175.975 176.117 0.043 0.000 1.078 411 I CA -0.819 60.467 61.300 -0.024 0.000 1.048 411 I CB 2.426 40.380 38.000 -0.077 0.000 1.239 411 I HN 0.650 nan 8.210 nan 0.000 0.421 412 T N 1.076 115.700 114.554 0.118 0.000 2.885 412 T HA 0.688 5.037 4.350 -0.001 0.000 0.285 412 T C -0.542 174.206 174.700 0.079 0.000 1.019 412 T CA -0.646 61.507 62.100 0.088 0.000 1.010 412 T CB 2.045 70.984 68.868 0.119 0.000 1.022 412 T HN 0.538 nan 8.240 nan 0.000 0.466 413 S N 0.960 116.674 115.700 0.024 0.000 2.709 413 S HA 0.539 5.008 4.470 -0.001 0.000 0.302 413 S C 1.203 175.755 174.600 -0.081 0.000 1.127 413 S CA -0.659 57.497 58.200 -0.073 0.000 0.905 413 S CB 1.400 64.580 63.200 -0.033 0.000 1.151 413 S HN 0.602 nan 8.310 nan 0.000 0.510 414 V N 2.490 122.327 119.914 -0.128 0.000 2.343 414 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 414 V C 2.490 178.556 176.094 -0.046 0.000 1.051 414 V CA 2.381 64.635 62.300 -0.076 0.000 1.036 414 V CB -0.965 30.810 31.823 -0.080 0.000 0.654 414 V HN 0.954 nan 8.190 nan 0.000 0.451 415 E N 1.052 121.226 120.200 -0.043 0.000 2.347 415 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 415 E C 1.392 177.985 176.600 -0.012 0.000 1.008 415 E CA 0.649 57.038 56.400 -0.018 0.000 0.852 415 E CB 0.098 29.796 29.700 -0.005 0.000 0.783 415 E HN 0.533 nan 8.360 nan 0.000 0.505 416 R N 0.273 120.764 120.500 -0.014 0.000 2.713 416 R HA 0.194 4.534 4.340 -0.001 0.000 0.282 416 R C 0.390 176.681 176.300 -0.014 0.000 1.472 416 R CA -0.544 55.549 56.100 -0.011 0.000 1.060 416 R CB 0.762 31.060 30.300 -0.003 0.000 1.237 416 R HN -0.128 nan 8.270 nan 0.000 0.484 417 R N 0.353 120.841 120.500 -0.020 0.000 2.119 417 R HA 0.024 4.363 4.340 -0.001 0.000 0.222 417 R C 0.914 177.198 176.300 -0.026 0.000 1.088 417 R CA 0.989 57.079 56.100 -0.018 0.000 0.984 417 R CB -0.081 30.208 30.300 -0.018 0.000 0.884 417 R HN 0.601 nan 8.270 nan 0.000 0.447 418 S N 0.672 116.343 115.700 -0.048 0.000 2.669 418 S HA 0.248 4.717 4.470 -0.001 0.000 0.270 418 S C -0.044 174.490 174.600 -0.109 0.000 1.225 418 S CA -0.688 57.461 58.200 -0.085 0.000 0.991 418 S CB 1.472 64.618 63.200 -0.091 0.000 0.987 418 S HN -0.049 nan 8.310 nan 0.000 0.552 419 K N 1.737 122.024 120.400 -0.188 0.000 2.378 419 K HA 0.234 4.554 4.320 -0.001 0.000 0.288 419 K C -0.488 175.985 176.600 -0.211 0.000 1.057 419 K CA 0.156 56.297 56.287 -0.244 0.000 0.971 419 K CB 0.243 32.488 32.500 -0.425 0.000 0.975 419 K HN 0.584 nan 8.250 nan 0.000 0.475 420 T N 2.370 116.827 114.554 -0.163 0.000 2.824 420 T HA 0.150 4.499 4.350 -0.001 0.000 0.280 420 T C -0.469 174.124 174.700 -0.178 0.000 0.995 420 T CA -1.001 61.013 62.100 -0.145 0.000 1.009 420 T CB 1.074 69.892 68.868 -0.083 0.000 0.955 420 T HN 0.362 nan 8.240 nan 0.000 0.452 421 D N 3.227 123.517 120.400 -0.184 0.000 2.383 421 D HA 0.287 4.926 4.640 -0.001 0.000 0.252 421 D C 0.390 176.633 176.300 -0.094 0.000 1.166 421 D CA 0.038 53.926 54.000 -0.187 0.000 0.879 421 D CB 0.662 41.362 40.800 -0.167 0.000 1.164 421 D HN 0.175 nan 8.370 nan 0.000 0.462 422 R N 1.572 122.018 120.500 -0.089 0.000 2.836 422 R HA 0.424 4.763 4.340 -0.001 0.000 0.269 422 R C -1.201 175.120 176.300 0.036 0.000 1.010 422 R CA -0.903 55.185 56.100 -0.019 0.000 0.930 422 R CB 1.363 31.622 30.300 -0.069 0.000 1.218 422 R HN 0.459 nan 8.270 nan 0.000 0.473 423 Y N -0.083 120.204 120.300 -0.020 0.000 2.350 423 Y HA 0.620 5.169 4.550 -0.001 0.000 0.338 423 Y C -0.932 174.861 175.900 -0.178 0.000 0.961 423 Y CA -0.448 57.605 58.100 -0.078 0.000 1.100 423 Y CB 1.882 40.360 38.460 0.029 0.000 1.179 423 Y HN 0.748 nan 8.280 nan 0.000 0.454 424 A N 5.543 128.068 122.820 -0.491 0.000 2.355 424 A HA 0.776 5.095 4.320 -0.001 0.000 0.324 424 A C -1.958 175.372 177.584 -0.423 0.000 1.117 424 A CA -0.546 51.340 52.037 -0.250 0.000 0.785 424 A CB 0.579 19.495 19.000 -0.139 0.000 1.254 424 A HN 0.665 nan 8.150 nan 0.000 0.453 425 F N 1.511 121.409 119.950 -0.086 0.000 2.427 425 F HA 0.469 4.996 4.527 -0.001 0.000 0.348 425 F C -0.191 175.517 175.800 -0.153 0.000 1.125 425 F CA -0.606 57.275 58.000 -0.198 0.000 0.989 425 F CB 1.902 40.697 39.000 -0.342 0.000 1.165 425 F HN 0.429 nan 8.300 nan 0.000 0.442 426 L N 5.581 126.767 121.223 -0.062 0.000 2.264 426 L HA 0.658 4.998 4.340 -0.001 0.000 0.289 426 L C -1.199 175.582 176.870 -0.149 0.000 1.044 426 L CA -0.169 54.570 54.840 -0.169 0.000 0.807 426 L CB 0.329 42.143 42.059 -0.407 0.000 1.192 426 L HN 0.508 nan 8.230 nan 0.000 0.425 427 L N 3.369 124.533 121.223 -0.097 0.000 2.260 427 L HA 0.554 4.893 4.340 -0.001 0.000 0.265 427 L C 1.188 178.026 176.870 -0.054 0.000 1.015 427 L CA -0.576 54.243 54.840 -0.034 0.000 0.826 427 L CB 0.695 42.788 42.059 0.057 0.000 1.373 427 L HN 0.463 nan 8.230 nan 0.000 0.450 428 D N -0.065 120.309 120.400 -0.043 0.000 2.106 428 D HA -0.177 4.462 4.640 -0.001 0.000 0.191 428 D C 1.416 177.675 176.300 -0.068 0.000 0.997 428 D CA 1.815 55.761 54.000 -0.090 0.000 0.834 428 D CB 0.175 40.873 40.800 -0.170 0.000 0.956 428 D HN 0.435 nan 8.370 nan 0.000 0.448 429 K N -0.341 120.063 120.400 0.008 0.000 2.379 429 K HA 0.312 4.631 4.320 -0.001 0.000 0.194 429 K C 0.375 177.095 176.600 0.201 0.000 1.031 429 K CA 0.067 56.402 56.287 0.080 0.000 1.037 429 K CB 1.050 33.658 32.500 0.181 0.000 0.824 429 K HN 0.024 nan 8.250 nan 0.000 0.516 430 A N 0.885 123.790 122.820 0.143 0.000 2.605 430 A HA 0.442 4.761 4.320 -0.001 0.000 0.294 430 A C -2.065 175.498 177.584 -0.034 0.000 1.062 430 A CA -0.846 51.235 52.037 0.074 0.000 0.682 430 A CB 1.083 20.107 19.000 0.039 0.000 1.278 430 A HN 0.088 nan 8.150 nan 0.000 0.410 431 L N 1.767 122.985 121.223 -0.009 0.000 2.257 431 L HA 0.604 4.944 4.340 -0.001 0.000 0.290 431 L C -0.974 175.836 176.870 -0.100 0.000 1.044 431 L CA -0.155 54.674 54.840 -0.018 0.000 0.810 431 L CB 0.481 42.600 42.059 0.100 0.000 1.193 431 L HN 0.544 nan 8.230 nan 0.000 0.425 432 L N 7.182 128.352 121.223 -0.088 0.000 2.259 432 L HA 0.393 4.733 4.340 -0.001 0.000 0.288 432 L C -0.281 176.596 176.870 0.012 0.000 1.051 432 L CA -0.296 54.494 54.840 -0.084 0.000 0.824 432 L CB 0.527 42.512 42.059 -0.124 0.000 1.206 432 L HN 0.559 nan 8.230 nan 0.000 0.429 433 I N 2.923 123.464 120.570 -0.048 0.000 2.337 433 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 433 I C -0.042 176.101 176.117 0.044 0.000 1.046 433 I CA 0.009 61.286 61.300 -0.039 0.000 1.324 433 I CB 0.767 38.687 38.000 -0.134 0.000 1.409 433 I HN 0.623 nan 8.210 nan 0.000 0.494 434 C N 5.040 124.413 119.300 0.121 0.000 2.719 434 C HA 0.517 4.976 4.460 -0.001 0.000 0.327 434 C C 0.064 175.169 174.990 0.192 0.000 1.238 434 C CA -1.008 58.127 59.018 0.195 0.000 1.727 434 C CB 1.927 29.882 27.740 0.357 0.000 2.256 434 C HN 0.666 nan 8.230 nan 0.000 0.489 435 K N 1.322 121.827 120.400 0.174 0.000 2.307 435 K HA 0.359 4.679 4.320 -0.001 0.000 0.263 435 K C -0.197 176.486 176.600 0.138 0.000 0.973 435 K CA -0.385 55.983 56.287 0.134 0.000 0.846 435 K CB 0.772 33.311 32.500 0.064 0.000 1.100 435 K HN 0.737 nan 8.250 nan 0.000 0.438 436 R N 4.044 124.622 120.500 0.129 0.000 2.446 436 R HA 0.014 4.353 4.340 -0.001 0.000 0.314 436 R C -0.516 175.729 176.300 -0.092 0.000 1.003 436 R CA 0.284 56.356 56.100 -0.048 0.000 1.018 436 R CB 0.419 30.686 30.300 -0.055 0.000 0.945 436 R HN 0.533 nan 8.270 nan 0.000 0.419 437 R N 4.205 124.615 120.500 -0.149 0.000 2.335 437 R HA 0.210 4.549 4.340 -0.001 0.000 0.302 437 R C 0.187 176.399 176.300 -0.148 0.000 1.147 437 R CA 0.600 56.636 56.100 -0.106 0.000 1.111 437 R CB 0.844 31.108 30.300 -0.060 0.000 1.122 437 R HN 1.033 nan 8.270 nan 0.000 0.557 438 G N 3.177 111.896 108.800 -0.134 0.000 2.557 438 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.292 438 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.292 438 G C 0.366 175.149 174.900 -0.197 0.000 1.162 438 G CA 0.408 45.431 45.100 -0.128 0.000 0.964 438 G HN 0.595 nan 8.290 nan 0.000 0.541 439 D N 1.197 121.484 120.400 -0.188 0.000 2.369 439 D HA 0.388 5.028 4.640 -0.001 0.000 0.211 439 D C 0.947 177.049 176.300 -0.331 0.000 1.077 439 D CA 0.940 54.811 54.000 -0.214 0.000 0.842 439 D CB 0.252 40.994 40.800 -0.098 0.000 0.947 439 D HN 0.263 nan 8.370 nan 0.000 0.509 440 S N -0.887 114.597 115.700 -0.361 0.000 2.766 440 S HA 0.551 5.020 4.470 -0.001 0.000 0.307 440 S C -0.941 173.320 174.600 -0.564 0.000 1.121 440 S CA -0.507 57.496 58.200 -0.328 0.000 0.980 440 S CB 1.294 64.435 63.200 -0.098 0.000 1.159 440 S HN 0.013 nan 8.310 nan 0.000 0.546 441 Y N 0.406 120.726 120.300 0.032 0.000 2.373 441 Y HA 0.377 4.926 4.550 -0.001 0.000 0.336 441 Y C -0.896 175.039 175.900 0.058 0.000 0.979 441 Y CA -1.010 57.131 58.100 0.069 0.000 1.080 441 Y CB 1.096 39.669 38.460 0.187 0.000 1.190 441 Y HN 0.470 nan 8.280 nan 0.000 0.446 442 D N 2.956 123.458 120.400 0.169 0.000 2.274 442 D HA 0.258 4.898 4.640 -0.001 0.000 0.239 442 D C -0.845 175.525 176.300 0.116 0.000 1.104 442 D CA -0.493 53.572 54.000 0.108 0.000 0.840 442 D CB 1.229 42.065 40.800 0.060 0.000 1.100 442 D HN 0.320 nan 8.370 nan 0.000 0.477 443 L N 3.536 124.813 121.223 0.090 0.000 2.477 443 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 443 L C 0.844 177.746 176.870 0.054 0.000 1.157 443 L CA 0.643 55.524 54.840 0.068 0.000 0.889 443 L CB 0.377 42.459 42.059 0.040 0.000 1.158 443 L HN 0.295 nan 8.230 nan 0.000 0.473 444 K N 4.333 124.762 120.400 0.048 0.000 2.287 444 K HA 0.463 4.782 4.320 -0.001 0.000 0.199 444 K C -0.070 176.550 176.600 0.035 0.000 1.061 444 K CA 0.818 57.130 56.287 0.040 0.000 0.976 444 K CB 0.327 32.850 32.500 0.039 0.000 0.898 444 K HN 0.613 nan 8.250 nan 0.000 0.492 445 A N 1.293 124.119 122.820 0.011 0.000 2.488 445 A HA 0.444 4.763 4.320 -0.001 0.000 0.295 445 A C -0.976 176.579 177.584 -0.049 0.000 1.045 445 A CA -0.669 51.367 52.037 -0.002 0.000 0.703 445 A CB 1.219 20.219 19.000 -0.000 0.000 1.271 445 A HN 0.068 nan 8.150 nan 0.000 0.400 446 S N 1.404 117.091 115.700 -0.021 0.000 2.461 446 S HA 0.535 5.004 4.470 -0.001 0.000 0.322 446 S C -0.347 174.233 174.600 -0.034 0.000 1.063 446 S CA -0.583 57.589 58.200 -0.046 0.000 1.120 446 S CB 0.733 63.943 63.200 0.018 0.000 0.968 446 S HN 0.915 nan 8.310 nan 0.000 0.467 447 V N 4.339 124.171 119.914 -0.137 0.000 2.372 447 V HA 0.217 4.337 4.120 -0.001 0.000 0.261 447 V C 0.647 176.735 176.094 -0.010 0.000 1.055 447 V CA -0.730 61.428 62.300 -0.237 0.000 0.930 447 V CB -0.009 31.502 31.823 -0.521 0.000 1.031 447 V HN 0.907 nan 8.190 nan 0.000 0.479 448 N N 4.699 123.502 118.700 0.171 0.000 2.431 448 N HA 0.142 4.881 4.740 -0.001 0.000 0.265 448 N C 0.695 176.472 175.510 0.446 0.000 1.184 448 N CA 0.082 53.340 53.050 0.347 0.000 0.943 448 N CB 1.133 39.849 38.487 0.382 0.000 1.080 448 N HN 0.644 nan 8.380 nan 0.000 0.477 449 L N 3.212 124.641 121.223 0.344 0.000 2.554 449 L HA -0.026 4.313 4.340 -0.001 0.000 0.226 449 L C 1.139 178.174 176.870 0.276 0.000 1.137 449 L CA 0.238 55.267 54.840 0.314 0.000 0.863 449 L CB -0.294 41.892 42.059 0.212 0.000 0.985 449 L HN 0.619 nan 8.230 nan 0.000 0.451 450 H N -1.077 118.148 119.070 0.259 0.000 2.421 450 H HA -0.103 4.453 4.556 -0.001 0.000 0.298 450 H C 2.323 177.873 175.328 0.371 0.000 1.087 450 H CA 1.717 57.936 56.048 0.285 0.000 1.330 450 H CB 0.206 30.080 29.762 0.186 0.000 1.388 450 H HN 0.213 nan 8.280 nan 0.000 0.526 451 S N -0.877 115.076 115.700 0.421 0.000 2.510 451 S HA 0.129 4.599 4.470 -0.001 0.000 0.230 451 S C 0.217 174.887 174.600 0.118 0.000 1.066 451 S CA -0.222 58.107 58.200 0.214 0.000 0.941 451 S CB 0.261 63.532 63.200 0.118 0.000 0.829 451 S HN 0.063 nan 8.310 nan 0.000 0.530 452 F N 2.730 122.802 119.950 0.203 0.000 2.443 452 F HA 0.368 4.895 4.527 -0.001 0.000 0.353 452 F C 0.745 176.643 175.800 0.163 0.000 1.101 452 F CA -0.128 57.980 58.000 0.178 0.000 1.226 452 F CB 0.522 39.648 39.000 0.209 0.000 1.140 452 F HN 0.054 nan 8.300 nan 0.000 0.557 453 Q N 1.529 121.477 119.800 0.247 0.000 2.387 453 Q HA 0.541 4.881 4.340 -0.001 0.000 0.273 453 Q C -1.255 174.820 176.000 0.124 0.000 1.089 453 Q CA -1.214 54.684 55.803 0.159 0.000 0.824 453 Q CB 2.916 31.701 28.738 0.079 0.000 1.367 453 Q HN 0.338 nan 8.270 nan 0.000 0.443 454 V N 2.061 122.012 119.914 0.062 0.000 2.461 454 V HA 0.280 4.399 4.120 -0.001 0.000 0.275 454 V C -0.156 175.949 176.094 0.019 0.000 1.047 454 V CA -0.070 62.235 62.300 0.007 0.000 0.955 454 V CB 0.900 32.627 31.823 -0.159 0.000 0.988 454 V HN 0.565 nan 8.190 nan 0.000 0.471 455 R N 3.212 123.752 120.500 0.067 0.000 2.393 455 R HA 0.536 4.876 4.340 -0.001 0.000 0.315 455 R C 0.128 176.473 176.300 0.075 0.000 0.952 455 R CA 0.080 56.209 56.100 0.048 0.000 0.842 455 R CB 0.976 31.303 30.300 0.045 0.000 1.163 455 R HN 0.859 nan 8.270 nan 0.000 0.450 466 K N 0.517 120.958 120.400 0.069 0.000 2.530 466 K HA -0.124 4.196 4.320 -0.001 0.000 0.280 466 K C -0.443 176.235 176.600 0.131 0.000 1.004 466 K CA 1.357 57.665 56.287 0.035 0.000 1.071 466 K CB -0.060 32.458 32.500 0.031 0.000 0.876 466 K HN 0.570 nan 8.250 nan 0.000 0.487 467 W N -0.183 121.200 121.300 0.138 0.000 2.560 467 W HA -0.300 4.360 4.660 -0.000 0.000 0.279 467 W C 1.444 178.007 176.519 0.073 0.000 1.090 467 W CA 0.690 58.088 57.345 0.090 0.000 0.535 467 W CB -1.986 27.454 29.460 -0.034 0.000 2.121 467 W HN 0.817 nan 8.180 nan 0.000 1.314 468 S N -0.616 115.132 115.700 0.081 0.000 2.503 468 S HA 0.046 4.515 4.470 -0.001 0.000 0.217 468 S C 0.552 175.180 174.600 0.046 0.000 0.999 468 S CA 0.296 58.516 58.200 0.034 0.000 0.914 468 S CB -0.352 62.759 63.200 -0.149 0.000 0.782 468 S HN 0.408 nan 8.310 nan 0.000 0.520 469 H N 1.593 120.816 119.070 0.254 0.000 2.944 469 H HA 0.448 5.004 4.556 -0.001 0.000 0.278 469 H C -0.024 175.421 175.328 0.195 0.000 1.083 469 H CA 0.074 56.242 56.048 0.200 0.000 1.479 469 H CB 0.150 30.014 29.762 0.170 0.000 1.486 469 H HN 0.616 nan 8.280 nan 0.000 0.493 470 M N 2.705 122.392 119.600 0.145 0.000 2.575 470 M HA 0.627 5.107 4.480 -0.001 0.000 0.284 470 M C -1.764 174.553 176.300 0.028 0.000 1.253 470 M CA -0.990 54.215 55.300 -0.158 0.000 0.861 470 M CB 2.338 34.429 32.600 -0.847 0.000 1.733 470 M HN 0.242 nan 8.290 nan 0.000 0.462 471 F N -0.079 119.804 119.950 -0.112 0.000 2.643 471 F HA 0.888 5.414 4.527 -0.001 0.000 0.314 471 F C -2.053 173.662 175.800 -0.143 0.000 1.096 471 F CA -1.331 56.613 58.000 -0.093 0.000 0.953 471 F CB 1.168 40.150 39.000 -0.030 0.000 1.345 471 F HN 0.646 nan 8.300 nan 0.000 0.468 472 L N 2.513 123.807 121.223 0.117 0.000 2.325 472 L HA 0.518 4.858 4.340 -0.001 0.000 0.279 472 L C -0.918 176.029 176.870 0.127 0.000 1.054 472 L CA -0.967 53.894 54.840 0.036 0.000 0.804 472 L CB 1.543 43.629 42.059 0.044 0.000 1.200 472 L HN 0.599 nan 8.230 nan 0.000 0.436 473 L N 5.739 127.027 121.223 0.107 0.000 2.301 473 L HA 0.572 4.911 4.340 -0.001 0.000 0.278 473 L C -0.477 176.659 176.870 0.444 0.000 1.022 473 L CA -0.168 54.801 54.840 0.214 0.000 0.854 473 L CB 0.727 42.847 42.059 0.102 0.000 1.226 473 L HN 0.440 nan 8.230 nan 0.000 0.429 474 I N 0.496 121.289 120.570 0.371 0.000 2.608 474 I HA 0.612 4.782 4.170 -0.001 0.000 0.295 474 I C -0.428 175.673 176.117 -0.027 0.000 1.049 474 I CA -0.859 60.587 61.300 0.243 0.000 1.063 474 I CB 2.004 40.056 38.000 0.085 0.000 1.248 474 I HN 0.531 nan 8.210 nan 0.000 0.424 475 E N 3.333 123.252 120.200 -0.468 0.000 2.331 475 E HA 0.001 4.351 4.350 -0.001 0.000 0.272 475 E C 0.309 176.744 176.600 -0.275 0.000 1.036 475 E CA -0.290 55.697 56.400 -0.688 0.000 0.864 475 E CB 1.091 30.201 29.700 -0.983 0.000 1.035 475 E HN 0.799 nan 8.360 nan 0.000 0.408 476 D N 3.008 123.292 120.400 -0.193 0.000 2.160 476 D HA -0.250 4.389 4.640 -0.001 0.000 0.189 476 D C 0.448 176.692 176.300 -0.093 0.000 1.003 476 D CA 1.941 55.877 54.000 -0.106 0.000 0.846 476 D CB 0.287 41.038 40.800 -0.081 0.000 0.949 476 D HN 0.595 nan 8.370 nan 0.000 0.446 477 Q N -0.939 118.799 119.800 -0.103 0.000 2.089 477 Q HA 0.409 4.748 4.340 -0.001 0.000 0.248 477 Q C 0.318 176.269 176.000 -0.080 0.000 0.828 477 Q CA -0.182 55.577 55.803 -0.074 0.000 1.102 477 Q CB 1.579 30.286 28.738 -0.052 0.000 1.221 477 Q HN 0.101 nan 8.270 nan 0.000 0.455 478 G N 0.101 108.827 108.800 -0.123 0.000 2.504 478 G HA2 0.435 4.394 3.960 -0.001 0.000 0.288 478 G HA3 0.435 4.394 3.960 -0.001 0.000 0.288 478 G C 0.471 175.332 174.900 -0.066 0.000 1.182 478 G CA -0.126 44.906 45.100 -0.114 0.000 0.894 478 G HN 0.247 nan 8.290 nan 0.000 0.521 479 A N -0.362 122.438 122.820 -0.034 0.000 2.178 479 A HA 0.271 4.590 4.320 -0.001 0.000 0.211 479 A C 1.184 178.754 177.584 -0.023 0.000 1.157 479 A CA 0.785 52.809 52.037 -0.022 0.000 0.780 479 A CB -0.009 18.985 19.000 -0.008 0.000 0.828 479 A HN 0.522 nan 8.150 nan 0.000 0.476 480 Q N -0.139 119.659 119.800 -0.003 0.000 2.316 480 Q HA 0.582 4.921 4.340 -0.001 0.000 0.264 480 Q C -0.394 175.606 176.000 0.000 0.000 0.987 480 Q CA 0.162 55.949 55.803 -0.028 0.000 0.852 480 Q CB 1.566 30.333 28.738 0.048 0.000 1.287 480 Q HN 0.288 nan 8.270 nan 0.000 0.448 481 G N 2.444 111.144 108.800 -0.167 0.000 2.667 481 G HA2 0.591 4.551 3.960 -0.001 0.000 0.298 481 G HA3 0.591 4.551 3.960 -0.001 0.000 0.298 481 G C -1.873 172.831 174.900 -0.327 0.000 1.377 481 G CA -0.442 44.603 45.100 -0.092 0.000 0.964 481 G HN 0.478 nan 8.290 nan 0.000 0.493 482 Y N 0.098 120.434 120.300 0.059 0.000 2.429 482 Y HA 0.491 5.041 4.550 -0.001 0.000 0.342 482 Y C 0.428 176.261 175.900 -0.112 0.000 1.004 482 Y CA -0.825 57.248 58.100 -0.044 0.000 1.075 482 Y CB 2.256 40.655 38.460 -0.102 0.000 1.214 482 Y HN 0.414 nan 8.280 nan 0.000 0.455 483 E N 3.723 123.921 120.200 -0.003 0.000 2.156 483 E HA 0.449 4.798 4.350 -0.001 0.000 0.279 483 E C -1.285 175.094 176.600 -0.369 0.000 0.965 483 E CA -0.536 55.725 56.400 -0.232 0.000 0.789 483 E CB 1.418 31.000 29.700 -0.197 0.000 1.098 483 E HN 0.468 nan 8.360 nan 0.000 0.397 484 L N 4.250 125.075 121.223 -0.662 0.000 2.280 484 L HA 0.452 4.791 4.340 -0.001 0.000 0.287 484 L C -0.761 175.503 176.870 -1.010 0.000 1.023 484 L CA -0.625 53.724 54.840 -0.819 0.000 0.819 484 L CB 0.276 41.755 42.059 -0.967 0.000 1.212 484 L HN 0.441 nan 8.230 nan 0.000 0.420 485 F N 2.710 122.259 119.950 -0.669 0.000 2.443 485 F HA 0.573 5.099 4.527 -0.001 0.000 0.335 485 F C -0.085 175.408 175.800 -0.511 0.000 1.104 485 F CA -0.359 57.417 58.000 -0.373 0.000 1.013 485 F CB 1.430 40.382 39.000 -0.081 0.000 1.136 485 F HN 0.158 nan 8.300 nan 0.000 0.470 486 F N 1.432 121.538 119.950 0.260 0.000 2.561 486 F HA 0.399 4.925 4.527 -0.001 0.000 0.321 486 F C 1.179 176.834 175.800 -0.243 0.000 1.065 486 F CA -1.143 56.875 58.000 0.031 0.000 0.934 486 F CB 1.837 40.792 39.000 -0.075 0.000 1.215 486 F HN 0.413 nan 8.300 nan 0.000 0.471 487 K N -0.181 119.744 120.400 -0.791 0.000 2.063 487 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 487 K C 0.394 176.750 176.600 -0.407 0.000 1.048 487 K CA 1.707 57.228 56.287 -1.277 0.000 0.928 487 K CB 0.037 31.834 32.500 -1.170 0.000 0.713 487 K HN 0.832 nan 8.250 nan 0.000 0.442 488 T N -3.929 110.472 114.554 -0.256 0.000 2.906 488 T HA 0.277 4.626 4.350 -0.001 0.000 0.295 488 T C 0.468 174.783 174.700 -0.641 0.000 1.075 488 T CA -1.031 60.830 62.100 -0.398 0.000 1.005 488 T CB 1.882 70.597 68.868 -0.254 0.000 1.136 488 T HN 0.079 nan 8.240 nan 0.000 0.498 489 R N 0.442 120.303 120.500 -1.065 0.000 2.105 489 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 489 R C 1.876 178.038 176.300 -0.229 0.000 1.135 489 R CA 2.056 57.814 56.100 -0.571 0.000 0.967 489 R CB -0.273 29.820 30.300 -0.345 0.000 0.861 489 R HN 0.862 nan 8.270 nan 0.000 0.442 490 E N 0.250 120.331 120.200 -0.198 0.000 2.077 490 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 490 E C 2.104 178.651 176.600 -0.089 0.000 0.989 490 E CA 1.303 57.635 56.400 -0.113 0.000 0.800 490 E CB -0.085 29.560 29.700 -0.092 0.000 0.746 490 E HN 0.352 nan 8.360 nan 0.000 0.452 491 L N 1.033 122.201 121.223 -0.091 0.000 2.056 491 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 491 L C 2.640 179.420 176.870 -0.150 0.000 1.078 491 L CA 1.149 55.967 54.840 -0.038 0.000 0.749 491 L CB -0.331 41.739 42.059 0.019 0.000 0.901 491 L HN 0.068 nan 8.230 nan 0.000 0.433 492 K N 0.690 120.984 120.400 -0.175 0.000 2.032 492 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 492 K C 2.140 178.719 176.600 -0.035 0.000 1.048 492 K CA 1.635 57.837 56.287 -0.143 0.000 0.927 492 K CB 0.006 32.609 32.500 0.172 0.000 0.712 492 K HN 0.168 nan 8.250 nan 0.000 0.441 493 K N 0.648 121.025 120.400 -0.038 0.000 2.032 493 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 493 K C 2.298 178.867 176.600 -0.052 0.000 1.048 493 K CA 1.747 58.008 56.287 -0.044 0.000 0.927 493 K CB -0.125 32.346 32.500 -0.048 0.000 0.712 493 K HN 0.152 nan 8.250 nan 0.000 0.441 494 K N -0.078 120.287 120.400 -0.058 0.000 2.057 494 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 494 K C 1.883 178.412 176.600 -0.118 0.000 1.049 494 K CA 1.603 57.832 56.287 -0.098 0.000 0.931 494 K CB -0.108 32.324 32.500 -0.115 0.000 0.714 494 K HN 0.181 nan 8.250 nan 0.000 0.440 495 W N 0.712 121.888 121.300 -0.207 0.000 2.381 495 W HA -0.062 4.597 4.660 -0.001 0.000 0.301 495 W C 2.357 178.945 176.519 0.115 0.000 1.205 495 W CA 1.041 58.342 57.345 -0.073 0.000 1.285 495 W CB -0.261 29.049 29.460 -0.249 0.000 1.133 495 W HN 0.090 nan 8.180 nan 0.000 0.521 496 M N 0.193 119.868 119.600 0.125 0.000 2.108 496 M HA -0.252 4.227 4.480 -0.001 0.000 0.261 496 M C 1.811 178.084 176.300 -0.045 0.000 1.066 496 M CA 1.848 57.025 55.300 -0.205 0.000 1.107 496 M CB -0.237 32.088 32.600 -0.459 0.000 1.356 496 M HN 0.018 nan 8.290 nan 0.000 0.406 497 E N -0.569 119.603 120.200 -0.046 0.000 2.077 497 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 497 E C 2.101 178.675 176.600 -0.043 0.000 0.989 497 E CA 1.076 57.446 56.400 -0.050 0.000 0.800 497 E CB -0.021 29.638 29.700 -0.068 0.000 0.746 497 E HN 0.512 nan 8.360 nan 0.000 0.452 498 Q N -0.314 119.441 119.800 -0.075 0.000 2.123 498 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 498 Q C 2.001 177.938 176.000 -0.105 0.000 0.966 498 Q CA 1.034 56.746 55.803 -0.152 0.000 0.845 498 Q CB -0.249 28.290 28.738 -0.332 0.000 0.907 498 Q HN 0.307 nan 8.270 nan 0.000 0.439 499 F N 1.724 121.668 119.950 -0.010 0.000 2.171 499 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 499 F C 2.274 178.078 175.800 0.006 0.000 1.090 499 F CA 1.182 59.206 58.000 0.041 0.000 1.293 499 F CB -0.075 38.978 39.000 0.089 0.000 1.013 499 F HN 0.162 nan 8.300 nan 0.000 0.486 500 E N -0.295 119.994 120.200 0.149 0.000 2.077 500 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 500 E C 2.233 178.863 176.600 0.049 0.000 0.989 500 E CA 1.567 58.012 56.400 0.074 0.000 0.800 500 E CB -0.267 29.445 29.700 0.020 0.000 0.746 500 E HN 0.454 nan 8.360 nan 0.000 0.452 501 M N 0.332 119.940 119.600 0.013 0.000 2.132 501 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 501 M C 2.576 178.871 176.300 -0.009 0.000 1.065 501 M CA 1.337 56.631 55.300 -0.010 0.000 1.122 501 M CB -0.297 32.277 32.600 -0.043 0.000 1.365 501 M HN 0.099 nan 8.290 nan 0.000 0.411 502 A N 0.829 123.636 122.820 -0.022 0.000 1.883 502 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 502 A C 2.070 179.656 177.584 0.002 0.000 1.186 502 A CA 1.631 53.648 52.037 -0.034 0.000 0.624 502 A CB -0.940 18.020 19.000 -0.066 0.000 0.822 502 A HN 0.459 nan 8.150 nan 0.000 0.444 503 I N -0.693 119.922 120.570 0.076 0.000 2.394 503 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 503 I C 2.743 178.930 176.117 0.116 0.000 1.136 503 I CA 1.315 62.689 61.300 0.123 0.000 1.425 503 I CB -0.123 37.999 38.000 0.204 0.000 1.079 503 I HN 0.398 nan 8.210 nan 0.000 0.425 504 S N 0.938 116.688 115.700 0.083 0.000 2.402 504 S HA -0.152 4.317 4.470 -0.001 0.000 0.229 504 S C 1.876 176.517 174.600 0.068 0.000 1.021 504 S CA 1.454 59.699 58.200 0.074 0.000 0.974 504 S CB -0.251 62.975 63.200 0.044 0.000 0.800 504 S HN 0.411 nan 8.310 nan 0.000 0.484 505 N N 1.431 120.160 118.700 0.047 0.000 2.171 505 N HA 0.083 4.822 4.740 -0.001 0.000 0.184 505 N C 1.729 177.289 175.510 0.084 0.000 1.021 505 N CA 1.380 54.480 53.050 0.084 0.000 0.854 505 N CB -0.434 38.050 38.487 -0.005 0.000 0.994 505 N HN 0.484 nan 8.380 nan 0.000 0.426 506 I N -0.710 119.800 120.570 -0.100 0.000 2.252 506 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 506 I C 0.037 175.931 176.117 -0.371 0.000 1.102 506 I CA 1.047 62.138 61.300 -0.349 0.000 1.385 506 I CB -0.061 37.503 38.000 -0.727 0.000 1.064 506 I HN 0.020 nan 8.210 nan 0.000 0.414 507 Y N 1.823 122.163 120.300 0.066 0.000 2.747 507 Y HA 0.363 4.912 4.550 -0.001 0.000 0.362 507 Y C -2.262 173.647 175.900 0.014 0.000 1.026 507 Y CA -3.461 54.672 58.100 0.056 0.000 1.135 507 Y CB -0.383 38.105 38.460 0.047 0.000 1.175 507 Y HN -0.006 nan 8.280 nan 0.000 0.643 508 P HA 0.032 nan 4.420 nan 0.000 0.274 508 P C -0.019 177.268 177.300 -0.022 0.000 1.237 508 P CA -0.412 62.659 63.100 -0.048 0.000 0.793 508 P CB 1.202 32.712 31.700 -0.315 0.000 0.977 509 E N 1.035 121.218 120.200 -0.029 0.000 2.529 509 E HA -0.130 4.220 4.350 -0.001 0.000 0.259 509 E C 0.078 176.660 176.600 -0.030 0.000 0.966 509 E CA 0.693 57.083 56.400 -0.016 0.000 0.937 509 E CB -0.777 28.909 29.700 -0.023 0.000 0.923 509 E HN 0.402 nan 8.360 nan 0.000 0.468 510 N N 1.709 120.421 118.700 0.019 0.000 2.829 510 N HA -0.306 4.433 4.740 -0.001 0.000 0.250 510 N C 0.490 176.081 175.510 0.134 0.000 1.090 510 N CA 0.342 53.427 53.050 0.058 0.000 0.781 510 N CB -0.948 37.554 38.487 0.025 0.000 1.124 510 N HN 0.532 nan 8.380 nan 0.000 0.559 511 A N 0.050 122.948 122.820 0.131 0.000 1.978 511 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 511 A C 2.008 179.793 177.584 0.334 0.000 1.170 511 A CA 2.037 54.224 52.037 0.249 0.000 0.636 511 A CB -0.367 18.757 19.000 0.207 0.000 0.810 511 A HN 0.598 nan 8.150 nan 0.000 0.448 512 T N -3.431 111.255 114.554 0.221 0.000 3.266 512 T HA 0.645 4.994 4.350 -0.001 0.000 0.278 512 T C 0.331 175.124 174.700 0.155 0.000 1.010 512 T CA 0.255 62.455 62.100 0.167 0.000 0.909 512 T CB -0.198 68.733 68.868 0.106 0.000 1.122 512 T HN 0.619 nan 8.240 nan 0.000 0.536 513 A N 1.763 124.715 122.820 0.219 0.000 2.462 513 A HA 0.465 4.784 4.320 -0.001 0.000 0.243 513 A C 0.878 178.585 177.584 0.204 0.000 1.076 513 A CA -0.039 52.112 52.037 0.190 0.000 0.773 513 A CB -0.754 18.365 19.000 0.198 0.000 1.010 513 A HN 0.717 nan 8.150 nan 0.000 0.493 514 N N 0.259 119.017 118.700 0.096 0.000 2.725 514 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 514 N C 0.831 176.242 175.510 -0.166 0.000 1.103 514 N CA 1.433 54.493 53.050 0.017 0.000 0.707 514 N CB -1.200 37.348 38.487 0.101 0.000 1.043 514 N HN 2.002 nan 8.380 nan 0.000 0.553 515 G N -1.934 106.796 108.800 -0.117 0.000 2.199 515 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.254 515 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.254 515 G C 0.123 174.895 174.900 -0.213 0.000 0.982 515 G CA 0.462 45.459 45.100 -0.172 0.000 0.632 515 G HN 0.617 nan 8.290 nan 0.000 0.529 516 H N 0.398 119.414 119.070 -0.089 0.000 2.581 516 H HA 0.510 5.065 4.556 -0.001 0.000 0.369 516 H C -0.559 174.648 175.328 -0.202 0.000 1.351 516 H CA 0.733 56.616 56.048 -0.275 0.000 1.434 516 H CB 1.221 30.599 29.762 -0.640 0.000 1.558 516 H HN 0.207 nan 8.280 nan 0.000 0.608 517 D N 1.105 121.427 120.400 -0.130 0.000 2.429 517 D HA 0.132 4.771 4.640 -0.001 0.000 0.255 517 D C -1.115 175.194 176.300 0.014 0.000 1.257 517 D CA -0.426 53.581 54.000 0.011 0.000 0.890 517 D CB -0.521 40.340 40.800 0.102 0.000 1.267 517 D HN 0.113 nan 8.370 nan 0.000 0.521 518 F N 1.533 121.598 119.950 0.192 0.000 2.456 518 F HA 0.393 4.920 4.527 -0.001 0.000 0.358 518 F C 1.021 176.994 175.800 0.288 0.000 1.095 518 F CA 0.102 58.225 58.000 0.206 0.000 1.216 518 F CB 1.029 40.089 39.000 0.099 0.000 1.125 518 F HN 0.096 nan 8.300 nan 0.000 0.549 519 Q N 2.094 122.234 119.800 0.566 0.000 2.397 519 Q HA 0.474 4.813 4.340 -0.001 0.000 0.275 519 Q C -0.732 175.544 176.000 0.460 0.000 1.090 519 Q CA -1.036 55.056 55.803 0.481 0.000 0.809 519 Q CB 2.615 31.546 28.738 0.322 0.000 1.362 519 Q HN 0.523 nan 8.270 nan 0.000 0.431 520 M N 2.001 121.739 119.600 0.230 0.000 2.261 520 M HA 0.063 4.542 4.480 -0.001 0.000 0.350 520 M C -0.934 175.492 176.300 0.211 0.000 1.343 520 M CA 1.065 56.291 55.300 -0.124 0.000 1.003 520 M CB 0.073 32.552 32.600 -0.202 0.000 1.848 520 M HN 0.482 nan 8.290 nan 0.000 0.456 521 F N 1.275 121.201 119.950 -0.040 0.000 2.581 521 F HA 0.373 4.900 4.527 -0.001 0.000 0.311 521 F C -0.706 174.851 175.800 -0.404 0.000 1.113 521 F CA -0.603 57.261 58.000 -0.227 0.000 0.935 521 F CB 1.789 40.505 39.000 -0.473 0.000 1.232 521 F HN 0.347 nan 8.300 nan 0.000 0.445 522 S N 5.599 120.590 115.700 -1.181 0.000 2.404 522 S HA 0.454 4.923 4.470 -0.001 0.000 0.309 522 S C -0.840 173.290 174.600 -0.784 0.000 1.076 522 S CA -0.308 57.373 58.200 -0.865 0.000 1.095 522 S CB -0.176 62.483 63.200 -0.902 0.000 0.972 522 S HN 0.381 nan 8.310 nan 0.000 0.484 523 F N 1.995 121.892 119.950 -0.088 0.000 2.427 523 F HA 0.246 4.773 4.527 -0.001 0.000 0.352 523 F C 1.524 177.331 175.800 0.011 0.000 1.100 523 F CA -0.337 57.719 58.000 0.094 0.000 1.191 523 F CB 0.778 39.875 39.000 0.161 0.000 1.128 523 F HN 0.582 nan 8.300 nan 0.000 0.533 524 E N 1.047 121.351 120.200 0.173 0.000 2.481 524 E HA 0.027 4.376 4.350 -0.001 0.000 0.198 524 E C -0.023 176.641 176.600 0.105 0.000 1.027 524 E CA -0.004 56.447 56.400 0.085 0.000 0.900 524 E CB 0.389 30.103 29.700 0.022 0.000 0.993 524 E HN 0.698 nan 8.360 nan 0.000 0.482 525 E N -0.188 120.106 120.200 0.157 0.000 2.369 525 E HA 0.323 4.672 4.350 -0.001 0.000 0.270 525 E C -0.863 175.794 176.600 0.096 0.000 0.909 525 E CA -0.881 55.583 56.400 0.107 0.000 0.775 525 E CB 1.210 30.967 29.700 0.094 0.000 1.270 525 E HN -0.299 nan 8.360 nan 0.000 0.445 526 T N 1.963 116.545 114.554 0.047 0.000 2.871 526 T HA 0.171 4.520 4.350 -0.001 0.000 0.296 526 T C -0.540 174.145 174.700 -0.026 0.000 0.998 526 T CA 0.440 62.548 62.100 0.013 0.000 1.162 526 T CB 0.261 69.132 68.868 0.005 0.000 0.947 526 T HN 0.425 nan 8.240 nan 0.000 0.536 527 T N 3.024 117.520 114.554 -0.097 0.000 2.912 527 T HA 0.470 4.820 4.350 -0.001 0.000 0.299 527 T C -0.307 174.254 174.700 -0.231 0.000 1.052 527 T CA -0.715 61.264 62.100 -0.203 0.000 0.996 527 T CB 1.752 70.352 68.868 -0.448 0.000 1.070 527 T HN 0.435 nan 8.240 nan 0.000 0.465 528 S N 1.003 116.586 115.700 -0.194 0.000 2.549 528 S HA 0.466 4.935 4.470 -0.001 0.000 0.297 528 S C 0.151 174.617 174.600 -0.222 0.000 1.115 528 S CA -0.656 57.446 58.200 -0.165 0.000 1.059 528 S CB 1.109 64.260 63.200 -0.081 0.000 1.046 528 S HN 0.944 nan 8.310 nan 0.000 0.506 529 C N 3.279 122.434 119.300 -0.242 0.000 2.632 529 C HA 0.307 4.766 4.460 -0.001 0.000 0.415 529 C C 1.828 176.755 174.990 -0.105 0.000 1.332 529 C CA -0.146 58.717 59.018 -0.258 0.000 1.874 529 C CB -0.285 27.258 27.740 -0.329 0.000 2.596 529 C HN 1.074 nan 8.230 nan 0.000 0.590 530 K N 4.190 124.544 120.400 -0.077 0.000 2.283 530 K HA 0.050 4.369 4.320 -0.001 0.000 0.202 530 K C 1.757 178.359 176.600 0.003 0.000 1.048 530 K CA 1.933 58.209 56.287 -0.018 0.000 0.948 530 K CB -0.119 32.390 32.500 0.015 0.000 0.742 530 K HN 0.832 nan 8.250 nan 0.000 0.458 531 A N -0.233 122.584 122.820 -0.004 0.000 1.850 531 A HA -0.070 4.249 4.320 -0.001 0.000 0.212 531 A C 2.360 179.961 177.584 0.028 0.000 1.208 531 A CA 1.210 53.257 52.037 0.016 0.000 0.609 531 A CB -0.798 18.206 19.000 0.006 0.000 0.860 531 A HN 0.609 nan 8.150 nan 0.000 0.448 532 C N -3.411 115.917 119.300 0.046 0.000 2.926 532 C HA 0.369 4.829 4.460 -0.001 0.000 0.272 532 C C 1.039 176.061 174.990 0.053 0.000 1.249 532 C CA 0.510 59.562 59.018 0.056 0.000 1.691 532 C CB 0.042 27.829 27.740 0.079 0.000 1.983 532 C HN 0.598 nan 8.230 nan 0.000 0.615 533 Q N -0.624 119.199 119.800 0.038 0.000 2.324 533 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 533 Q C 0.141 176.164 176.000 0.039 0.000 0.645 533 Q CA 1.575 57.393 55.803 0.024 0.000 1.377 533 Q CB -1.615 27.138 28.738 0.025 0.000 1.486 533 Q HN 0.687 nan 8.270 nan 0.000 0.796 534 M N 0.493 120.147 119.600 0.090 0.000 2.227 534 M HA 0.352 4.831 4.480 -0.001 0.000 0.316 534 M C 0.984 177.355 176.300 0.119 0.000 1.144 534 M CA -0.528 54.843 55.300 0.119 0.000 1.121 534 M CB 0.209 32.892 32.600 0.138 0.000 1.440 534 M HN 0.081 nan 8.290 nan 0.000 0.473 535 L N 1.644 122.924 121.223 0.096 0.000 2.426 535 L HA 0.093 4.433 4.340 -0.001 0.000 0.271 535 L C -0.254 176.666 176.870 0.083 0.000 1.169 535 L CA -0.723 54.139 54.840 0.036 0.000 0.836 535 L CB 0.114 42.197 42.059 0.042 0.000 1.112 535 L HN 0.372 nan 8.230 nan 0.000 0.465 536 L N 4.273 125.420 121.223 -0.126 0.000 2.453 536 L HA 0.152 4.492 4.340 -0.001 0.000 0.272 536 L C 0.376 177.262 176.870 0.027 0.000 1.182 536 L CA 0.788 55.554 54.840 -0.125 0.000 0.858 536 L CB 0.072 41.914 42.059 -0.362 0.000 1.120 536 L HN 0.472 nan 8.230 nan 0.000 0.474 537 R N 2.316 122.875 120.500 0.099 0.000 2.514 537 R HA 0.795 5.134 4.340 -0.001 0.000 0.301 537 R C 0.136 176.480 176.300 0.074 0.000 0.962 537 R CA -0.338 55.814 56.100 0.088 0.000 0.882 537 R CB 1.766 32.117 30.300 0.086 0.000 1.143 537 R HN 0.827 nan 8.270 nan 0.000 0.452 538 G N 0.330 109.177 108.800 0.078 0.000 2.466 538 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.316 538 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.316 538 G C 0.264 175.235 174.900 0.117 0.000 1.270 538 G CA -0.136 45.016 45.100 0.087 0.000 0.982 538 G HN 0.591 nan 8.290 nan 0.000 0.506 539 T N -2.364 112.293 114.554 0.172 0.000 3.003 539 T HA 0.626 4.975 4.350 -0.001 0.000 0.261 539 T C 0.253 175.120 174.700 0.279 0.000 1.003 539 T CA 1.433 63.652 62.100 0.198 0.000 0.917 539 T CB 0.082 69.055 68.868 0.174 0.000 1.084 539 T HN 2.141 nan 8.240 nan 0.000 0.522 540 F N -1.097 118.851 119.950 -0.004 0.000 2.678 540 F HA 0.591 5.118 4.527 -0.001 0.000 0.308 540 F C -1.454 174.344 175.800 -0.004 0.000 1.118 540 F CA -2.583 55.361 58.000 -0.092 0.000 0.959 540 F CB 0.190 39.109 39.000 -0.136 0.000 1.305 540 F HN -0.036 nan 8.300 nan 0.000 0.443 541 Y N 1.318 121.490 120.300 -0.214 0.000 2.958 541 Y HA -0.237 4.312 4.550 -0.001 0.000 0.212 541 Y C 1.135 176.887 175.900 -0.246 0.000 1.168 541 Y CA 1.303 59.224 58.100 -0.297 0.000 0.896 541 Y CB -1.654 36.576 38.460 -0.384 0.000 1.183 541 Y HN 0.740 nan 8.280 nan 0.000 0.476 542 Q N -0.095 119.749 119.800 0.073 0.000 2.311 542 Q HA 0.277 4.616 4.340 -0.001 0.000 0.203 542 Q C 1.755 177.828 176.000 0.122 0.000 0.954 542 Q CA 0.995 56.858 55.803 0.100 0.000 0.885 542 Q CB 0.463 29.304 28.738 0.170 0.000 0.963 542 Q HN 0.740 nan 8.270 nan 0.000 0.471 543 G N -1.960 106.929 108.800 0.149 0.000 2.565 543 G HA2 0.322 4.281 3.960 -0.001 0.000 0.142 543 G HA3 0.322 4.281 3.960 -0.001 0.000 0.142 543 G C -1.765 173.056 174.900 -0.132 0.000 1.181 543 G CA -0.814 44.346 45.100 0.099 0.000 1.066 543 G HN 0.013 nan 8.290 nan 0.000 0.530 544 Y N -0.175 120.329 120.300 0.339 0.000 2.545 544 Y HA 0.825 5.374 4.550 -0.001 0.000 0.348 544 Y C 0.276 176.452 175.900 0.459 0.000 1.002 544 Y CA -0.848 57.458 58.100 0.342 0.000 1.039 544 Y CB 2.486 41.044 38.460 0.163 0.000 1.271 544 Y HN 0.508 nan 8.280 nan 0.000 0.467 545 R N 1.421 122.231 120.500 0.517 0.000 2.532 545 R HA 0.507 4.847 4.340 -0.001 0.000 0.297 545 R C -1.485 174.979 176.300 0.274 0.000 0.984 545 R CA -0.616 55.656 56.100 0.285 0.000 0.884 545 R CB 1.420 31.502 30.300 -0.364 0.000 1.182 545 R HN 0.924 nan 8.270 nan 0.000 0.442 546 C N 5.480 124.865 119.300 0.143 0.000 2.629 546 C HA 0.064 4.523 4.460 -0.001 0.000 0.410 546 C C 1.640 176.615 174.990 -0.026 0.000 1.339 546 C CA -0.328 58.585 59.018 -0.175 0.000 1.810 546 C CB -0.829 26.652 27.740 -0.431 0.000 2.549 546 C HN 0.989 nan 8.230 nan 0.000 0.589 547 Y N 5.028 125.288 120.300 -0.068 0.000 2.207 547 Y HA -0.104 4.445 4.550 -0.001 0.000 0.287 547 Y C 2.392 178.269 175.900 -0.039 0.000 1.156 547 Y CA 2.077 60.160 58.100 -0.028 0.000 1.182 547 Y CB -0.139 38.328 38.460 0.012 0.000 0.979 547 Y HN 0.772 nan 8.280 nan 0.000 0.521 548 R N -0.912 119.542 120.500 -0.077 0.000 2.055 548 R HA -0.096 4.244 4.340 -0.001 0.000 0.228 548 R C 2.322 178.537 176.300 -0.142 0.000 1.143 548 R CA 1.805 57.824 56.100 -0.134 0.000 0.945 548 R CB -0.842 29.434 30.300 -0.040 0.000 0.841 548 R HN 0.566 nan 8.270 nan 0.000 0.429 549 C N -1.332 117.922 119.300 -0.077 0.000 3.070 549 C HA 0.430 4.889 4.460 -0.001 0.000 0.280 549 C C 0.527 175.491 174.990 -0.043 0.000 1.264 549 C CA -0.728 58.264 59.018 -0.043 0.000 1.690 549 C CB 0.296 28.051 27.740 0.025 0.000 2.049 549 C HN 0.447 nan 8.230 nan 0.000 0.636 550 R N -0.040 120.417 120.500 -0.072 0.000 3.989 550 R HA -0.159 4.181 4.340 -0.001 0.000 0.377 550 R C 0.413 176.709 176.300 -0.006 0.000 1.158 550 R CA 1.061 57.115 56.100 -0.075 0.000 1.035 550 R CB -2.655 27.590 30.300 -0.091 0.000 1.557 550 R HN 0.948 nan 8.270 nan 0.000 0.551 551 A N 2.446 125.289 122.820 0.037 0.000 2.492 551 A HA 0.428 4.747 4.320 -0.001 0.000 0.254 551 A C -1.753 175.939 177.584 0.180 0.000 1.091 551 A CA -0.651 51.441 52.037 0.091 0.000 0.768 551 A CB 0.150 19.212 19.000 0.104 0.000 1.028 551 A HN -0.041 nan 8.150 nan 0.000 0.498 552 P HA 0.583 nan 4.420 nan 0.000 0.282 552 P C -0.637 176.651 177.300 -0.021 0.000 1.249 552 P CA -0.177 62.977 63.100 0.091 0.000 0.806 552 P CB 1.642 33.206 31.700 -0.226 0.000 0.984 553 A N 1.513 124.310 122.820 -0.039 0.000 2.589 553 A HA 0.501 4.820 4.320 -0.001 0.000 0.296 553 A C -1.198 176.316 177.584 -0.117 0.000 1.062 553 A CA -0.636 51.291 52.037 -0.183 0.000 0.686 553 A CB 0.292 19.087 19.000 -0.341 0.000 1.282 553 A HN 0.628 nan 8.150 nan 0.000 0.404 554 H N 0.963 120.012 119.070 -0.034 0.000 2.690 554 H HA 0.227 4.783 4.556 -0.001 0.000 0.365 554 H C 1.384 176.721 175.328 0.014 0.000 1.142 554 H CA 0.696 56.759 56.048 0.024 0.000 1.417 554 H CB 1.020 30.772 29.762 -0.018 0.000 1.446 554 H HN 0.817 nan 8.280 nan 0.000 0.599 555 K N 1.484 122.040 120.400 0.261 0.000 2.089 555 K HA -0.250 4.069 4.320 -0.001 0.000 0.210 555 K C 0.941 177.500 176.600 -0.068 0.000 1.048 555 K CA 1.999 58.322 56.287 0.061 0.000 0.926 555 K CB 0.091 32.706 32.500 0.192 0.000 0.714 555 K HN 0.607 nan 8.250 nan 0.000 0.448 556 E N -0.833 119.365 120.200 -0.002 0.000 2.482 556 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 556 E C 1.167 177.736 176.600 -0.051 0.000 1.047 556 E CA 0.527 56.904 56.400 -0.038 0.000 0.869 556 E CB 0.204 29.879 29.700 -0.042 0.000 0.836 556 E HN 0.280 nan 8.360 nan 0.000 0.520 557 C N -0.079 119.188 119.300 -0.055 0.000 3.038 557 C HA 0.284 4.743 4.460 -0.001 0.000 0.279 557 C C 1.984 176.878 174.990 -0.159 0.000 1.276 557 C CA -0.452 58.529 59.018 -0.061 0.000 1.697 557 C CB -0.631 27.121 27.740 0.020 0.000 2.032 557 C HN 0.438 nan 8.230 nan 0.000 0.636 558 L N 1.231 122.284 121.223 -0.283 0.000 2.042 558 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 558 L C 2.629 179.416 176.870 -0.139 0.000 1.076 558 L CA 2.021 56.578 54.840 -0.472 0.000 0.749 558 L CB -0.979 40.742 42.059 -0.563 0.000 0.893 558 L HN 0.525 nan 8.230 nan 0.000 0.432 559 G N -0.686 108.082 108.800 -0.053 0.000 2.679 559 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.212 559 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.212 559 G C 1.648 176.578 174.900 0.049 0.000 1.137 559 G CA 0.010 45.130 45.100 0.034 0.000 0.787 559 G HN 0.310 nan 8.290 nan 0.000 0.534 560 R N -0.441 120.071 120.500 0.020 0.000 2.437 560 R HA 0.182 4.522 4.340 -0.001 0.000 0.257 560 R C -0.087 176.246 176.300 0.055 0.000 0.927 560 R CA -0.198 55.922 56.100 0.034 0.000 1.078 560 R CB 0.921 31.229 30.300 0.013 0.000 1.161 560 R HN 0.178 nan 8.270 nan 0.000 0.529 561 V N 3.977 123.932 119.914 0.068 0.000 2.521 561 V HA 0.089 4.208 4.120 -0.001 0.000 0.286 561 V C -1.981 174.250 176.094 0.228 0.000 1.034 561 V CA -1.419 60.949 62.300 0.112 0.000 1.045 561 V CB 0.650 32.514 31.823 0.068 0.000 0.974 561 V HN 0.001 nan 8.190 nan 0.000 0.480 562 P HA 0.109 nan 4.420 nan 0.000 0.266 562 P C -2.497 174.956 177.300 0.255 0.000 1.193 562 P CA -0.744 62.460 63.100 0.173 0.000 0.770 562 P CB -0.282 31.486 31.700 0.114 0.000 0.836 563 P HA -0.115 nan 4.420 nan 0.000 0.266 563 P C -1.034 176.175 177.300 -0.152 0.000 1.186 563 P CA 0.074 63.158 63.100 -0.026 0.000 0.767 563 P CB 0.371 32.053 31.700 -0.031 0.000 0.820 564 C N 0.000 118.965 119.300 -0.559 0.000 2.653 564 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 564 C CA 0.000 58.726 59.018 -0.487 0.000 1.963 564 C CB 0.000 27.347 27.740 -0.655 0.000 2.134 564 C HN 0.000 nan 8.230 nan 0.000 0.568