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 3k61_1_A DATA FIRST_RESID 168 DATA SEQUENCE LPTWSXXXXX XXRSRLSLSE VLDSGDLMKF AVDKTGCQFL EKAVKGSLTS DATA SEQUENCE YQKFQLFEQV IGRKDDFLKL STNIFGNYLV QSVIGISLAT NDDGYTKRQE DATA SEQUENCE KLKNFISSQM TDMCLDKFAC RVIQSSLQNM DLSLACKLVQ ALPRDARLIA DATA SEQUENCE ICVDQNANHV IQKVVAVIPL KNWEFIVDFV ATPEHLRQIC SDKYGCRVVQ DATA SEQUENCE TIIEKLTADS MNVDLTSAAQ NLRERALQRL MTSVTNRCQE LATNEYANYI DATA SEQUENCE IQHIVSNDDL AVYRECIIEK CLMRNLLSLS QEKFASHVVE KAFLHAPLEL DATA SEQUENCE LAEMMDEIFD GYIPHPDTGK DALDIMMFHQ FGNYVVQCML TICCDAVSGR DATA SEQUENCE RQTKEGGYDH AISFQDWLKK LHSRVTKERH RLSRFSSGKK MIETLANLRS 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 168 L HA 0.000 nan 4.340 nan 0.000 0.249 168 L C 0.000 176.644 176.870 -0.376 0.000 1.165 168 L CA 0.000 54.575 54.840 -0.442 0.000 0.813 168 L CB 0.000 41.748 42.059 -0.518 0.000 0.961 169 P HA -0.001 nan 4.420 nan 0.000 0.267 169 P C 0.562 177.633 177.300 -0.383 0.000 1.200 169 P CA 0.009 62.913 63.100 -0.327 0.000 0.772 169 P CB 0.908 32.392 31.700 -0.360 0.000 0.855 170 T N 0.835 115.295 114.554 -0.158 0.000 2.720 170 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 170 T C 1.493 176.139 174.700 -0.089 0.000 1.037 170 T CA 1.566 63.611 62.100 -0.092 0.000 1.144 170 T CB -0.532 68.346 68.868 0.017 0.000 0.864 170 T HN 0.646 nan 8.240 nan 0.000 0.444 171 W N 2.632 123.935 121.300 0.005 0.000 2.465 171 W HA 0.150 4.809 4.660 -0.002 0.000 0.268 171 W C 0.892 177.427 176.519 0.027 0.000 1.242 171 W CA 0.324 57.680 57.345 0.018 0.000 1.248 171 W CB -1.160 28.320 29.460 0.034 0.000 1.118 171 W HN 0.403 nan 8.180 nan 0.000 0.587 181 S N 1.664 117.311 115.700 -0.089 0.000 2.580 181 S HA 0.086 4.555 4.470 -0.002 0.000 0.261 181 S C 0.612 175.174 174.600 -0.064 0.000 1.366 181 S CA -0.243 57.907 58.200 -0.083 0.000 0.996 181 S CB 0.649 63.821 63.200 -0.047 0.000 0.902 181 S HN 0.839 nan 8.310 nan 0.000 0.566 182 R N -0.451 120.022 120.500 -0.044 0.000 3.246 182 R HA -0.142 4.196 4.340 -0.002 0.000 0.260 182 R C -1.534 174.753 176.300 -0.021 0.000 1.034 182 R CA 0.216 56.310 56.100 -0.010 0.000 0.691 182 R CB -1.988 28.312 30.300 0.001 0.000 1.186 182 R HN 0.716 nan 8.270 nan 0.000 0.416 183 L N 0.837 122.012 121.223 -0.081 0.000 2.331 183 L HA 0.533 4.872 4.340 -0.002 0.000 0.275 183 L C 0.313 177.236 176.870 0.089 0.000 1.022 183 L CA 0.051 54.832 54.840 -0.098 0.000 0.812 183 L CB 1.855 43.675 42.059 -0.397 0.000 1.257 183 L HN 0.345 nan 8.230 nan 0.000 0.435 184 S N 3.143 118.938 115.700 0.158 0.000 2.565 184 S HA 0.291 4.760 4.470 -0.002 0.000 0.290 184 S C 0.772 175.540 174.600 0.280 0.000 1.150 184 S CA -0.633 57.697 58.200 0.216 0.000 1.058 184 S CB 1.254 64.522 63.200 0.112 0.000 1.032 184 S HN 0.694 nan 8.310 nan 0.000 0.510 185 L N 3.383 124.719 121.223 0.188 0.000 2.046 185 L HA 0.024 4.363 4.340 -0.002 0.000 0.208 185 L C 2.399 179.282 176.870 0.022 0.000 1.077 185 L CA 2.005 56.870 54.840 0.042 0.000 0.747 185 L CB -1.300 40.700 42.059 -0.098 0.000 0.896 185 L HN 0.856 nan 8.230 nan 0.000 0.432 186 S N -0.508 115.210 115.700 0.029 0.000 2.382 186 S HA -0.183 4.286 4.470 -0.002 0.000 0.228 186 S C 1.763 176.373 174.600 0.018 0.000 1.027 186 S CA 1.321 59.532 58.200 0.018 0.000 0.991 186 S CB -0.278 62.942 63.200 0.034 0.000 0.823 186 S HN 0.557 nan 8.310 nan 0.000 0.469 187 E N 0.400 120.625 120.200 0.041 0.000 2.058 187 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 187 E C 2.094 178.718 176.600 0.040 0.000 0.997 187 E CA 1.405 57.813 56.400 0.014 0.000 0.801 187 E CB -0.206 29.561 29.700 0.112 0.000 0.746 187 E HN 0.289 nan 8.360 nan 0.000 0.450 188 V N 1.378 121.352 119.914 0.100 0.000 2.358 188 V HA -0.240 3.878 4.120 -0.002 0.000 0.246 188 V C 2.316 178.423 176.094 0.022 0.000 1.047 188 V CA 1.411 63.731 62.300 0.034 0.000 1.035 188 V CB -0.395 31.275 31.823 -0.256 0.000 0.658 188 V HN 0.249 nan 8.190 nan 0.000 0.452 189 L N -0.273 120.940 121.223 -0.017 0.000 2.093 189 L HA -0.150 4.188 4.340 -0.002 0.000 0.208 189 L C 2.274 179.140 176.870 -0.006 0.000 1.085 189 L CA 1.428 56.250 54.840 -0.031 0.000 0.755 189 L CB -0.649 41.360 42.059 -0.083 0.000 0.904 189 L HN 0.332 nan 8.230 nan 0.000 0.435 190 D N -0.653 119.742 120.400 -0.008 0.000 2.183 190 D HA -0.116 4.523 4.640 -0.002 0.000 0.203 190 D C 2.401 178.679 176.300 -0.037 0.000 0.969 190 D CA 1.461 55.457 54.000 -0.007 0.000 0.842 190 D CB -0.009 40.779 40.800 -0.019 0.000 0.957 190 D HN 0.314 nan 8.370 nan 0.000 0.484 191 S N -0.292 115.372 115.700 -0.060 0.000 2.399 191 S HA -0.007 4.461 4.470 -0.002 0.000 0.231 191 S C 1.936 176.568 174.600 0.055 0.000 1.022 191 S CA 1.430 59.576 58.200 -0.089 0.000 0.983 191 S CB -0.288 62.894 63.200 -0.031 0.000 0.803 191 S HN 0.329 nan 8.310 nan 0.000 0.480 192 G N 0.894 109.756 108.800 0.104 0.000 2.157 192 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.248 192 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.248 192 G C 0.087 175.094 174.900 0.179 0.000 0.979 192 G CA 0.308 45.477 45.100 0.115 0.000 0.650 192 G HN 0.556 nan 8.290 nan 0.000 0.529 193 D N -0.122 120.452 120.400 0.289 0.000 2.463 193 D HA 0.228 4.867 4.640 -0.002 0.000 0.224 193 D C 2.176 178.730 176.300 0.423 0.000 1.174 193 D CA -0.079 54.142 54.000 0.369 0.000 0.829 193 D CB 0.446 41.581 40.800 0.559 0.000 0.993 193 D HN 0.440 nan 8.370 nan 0.000 0.497 194 L N 0.277 121.673 121.223 0.288 0.000 2.012 194 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 194 L C 2.028 179.055 176.870 0.261 0.000 1.073 194 L CA 1.258 56.249 54.840 0.251 0.000 0.748 194 L CB -0.109 42.020 42.059 0.116 0.000 0.891 194 L HN -0.037 nan 8.230 nan 0.000 0.431 195 M N -0.252 119.455 119.600 0.178 0.000 2.260 195 M HA -0.233 4.246 4.480 -0.002 0.000 0.261 195 M C 2.096 178.468 176.300 0.120 0.000 1.066 195 M CA 1.691 57.067 55.300 0.127 0.000 1.082 195 M CB -0.987 31.665 32.600 0.088 0.000 1.388 195 M HN 0.357 nan 8.290 nan 0.000 0.419 196 K N -0.831 119.649 120.400 0.133 0.000 2.062 196 K HA -0.057 4.261 4.320 -0.002 0.000 0.205 196 K C 1.969 178.551 176.600 -0.031 0.000 1.051 196 K CA 1.059 57.358 56.287 0.020 0.000 0.941 196 K CB -0.315 32.154 32.500 -0.051 0.000 0.719 196 K HN 0.193 nan 8.250 nan 0.000 0.440 197 F N 1.652 121.611 119.950 0.014 0.000 2.134 197 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 197 F C 2.593 178.400 175.800 0.013 0.000 1.097 197 F CA 1.287 59.293 58.000 0.010 0.000 1.264 197 F CB -0.431 38.609 39.000 0.066 0.000 1.001 197 F HN 0.036 nan 8.300 nan 0.000 0.479 198 A N -0.153 122.805 122.820 0.231 0.000 2.015 198 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 198 A C 2.032 179.699 177.584 0.138 0.000 1.163 198 A CA 1.736 53.866 52.037 0.155 0.000 0.646 198 A CB -1.123 17.954 19.000 0.128 0.000 0.806 198 A HN 0.303 nan 8.150 nan 0.000 0.448 199 V N -2.560 117.425 119.914 0.118 0.000 3.647 199 V HA 0.198 4.317 4.120 -0.002 0.000 0.279 199 V C 0.195 176.411 176.094 0.204 0.000 1.314 199 V CA 0.425 62.823 62.300 0.164 0.000 1.125 199 V CB -0.664 31.211 31.823 0.087 0.000 0.907 199 V HN 0.347 nan 8.190 nan 0.000 0.434 200 D N 0.692 121.101 120.400 0.016 0.000 2.210 200 D HA 0.290 4.928 4.640 -0.002 0.000 0.249 200 D C 1.209 177.196 176.300 -0.521 0.000 1.078 200 D CA -0.345 53.561 54.000 -0.157 0.000 0.875 200 D CB 2.042 42.728 40.800 -0.191 0.000 1.175 200 D HN 0.093 nan 8.370 nan 0.000 0.440 201 K N 1.527 121.375 120.400 -0.920 0.000 2.009 201 K HA -0.160 4.158 4.320 -0.002 0.000 0.210 201 K C 1.425 177.667 176.600 -0.597 0.000 1.049 201 K CA 2.242 57.718 56.287 -1.352 0.000 0.929 201 K CB -0.713 31.261 32.500 -0.877 0.000 0.714 201 K HN 0.506 nan 8.250 nan 0.000 0.440 202 T N -0.488 113.860 114.554 -0.343 0.000 2.812 202 T HA 0.002 4.351 4.350 -0.002 0.000 0.264 202 T C 1.852 176.515 174.700 -0.061 0.000 1.042 202 T CA 1.226 63.221 62.100 -0.176 0.000 1.140 202 T CB -0.779 68.002 68.868 -0.146 0.000 0.870 202 T HN 0.500 nan 8.240 nan 0.000 0.445 203 G N 0.113 108.879 108.800 -0.056 0.000 2.418 203 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 203 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 203 G C 1.948 176.988 174.900 0.233 0.000 1.158 203 G CA 0.981 46.199 45.100 0.196 0.000 0.771 203 G HN 0.565 nan 8.290 nan 0.000 0.545 204 C N -0.239 119.080 119.300 0.031 0.000 2.450 204 C HA 0.096 4.554 4.460 -0.002 0.000 0.279 204 C C 2.727 177.716 174.990 -0.002 0.000 1.335 204 C CA 1.246 60.282 59.018 0.030 0.000 1.749 204 C CB -0.805 26.939 27.740 0.007 0.000 1.963 204 C HN 0.592 nan 8.230 nan 0.000 0.501 205 Q N -0.776 118.997 119.800 -0.046 0.000 2.084 205 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 205 Q C 1.997 178.023 176.000 0.043 0.000 0.978 205 Q CA 2.049 57.830 55.803 -0.036 0.000 0.844 205 Q CB -0.390 28.310 28.738 -0.063 0.000 0.898 205 Q HN 0.752 nan 8.270 nan 0.000 0.426 206 F N 0.827 120.757 119.950 -0.034 0.000 2.075 206 F HA -0.196 4.329 4.527 -0.003 0.000 0.297 206 F C 1.653 177.437 175.800 -0.027 0.000 1.113 206 F CA 1.435 59.424 58.000 -0.019 0.000 1.218 206 F CB -0.425 38.582 39.000 0.013 0.000 0.984 206 F HN 0.040 nan 8.300 nan 0.000 0.472 207 L N 0.051 121.105 121.223 -0.283 0.000 2.017 207 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 207 L C 2.579 179.293 176.870 -0.260 0.000 1.073 207 L CA 1.454 56.062 54.840 -0.387 0.000 0.745 207 L CB -0.958 41.019 42.059 -0.138 0.000 0.894 207 L HN 0.092 nan 8.230 nan 0.000 0.432 208 E N 0.360 120.482 120.200 -0.130 0.000 2.171 208 E HA -0.260 4.088 4.350 -0.002 0.000 0.197 208 E C 2.103 178.642 176.600 -0.102 0.000 0.997 208 E CA 1.321 57.673 56.400 -0.080 0.000 0.810 208 E CB -0.019 29.653 29.700 -0.047 0.000 0.738 208 E HN 0.236 nan 8.360 nan 0.000 0.467 209 K N 0.402 120.721 120.400 -0.136 0.000 2.137 209 K HA 0.082 4.401 4.320 -0.002 0.000 0.202 209 K C 1.832 178.336 176.600 -0.160 0.000 1.052 209 K CA 1.107 57.327 56.287 -0.112 0.000 0.961 209 K CB -0.300 32.161 32.500 -0.064 0.000 0.741 209 K HN 0.040 nan 8.250 nan 0.000 0.452 210 A N 0.428 123.063 122.820 -0.309 0.000 1.898 210 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 210 A C 2.049 179.512 177.584 -0.202 0.000 1.181 210 A CA 1.781 53.623 52.037 -0.324 0.000 0.620 210 A CB -0.898 17.728 19.000 -0.624 0.000 0.819 210 A HN 0.250 nan 8.150 nan 0.000 0.442 211 V N -3.278 116.527 119.914 -0.181 0.000 3.510 211 V HA 0.021 4.139 4.120 -0.002 0.000 0.270 211 V C 1.445 177.499 176.094 -0.066 0.000 1.201 211 V CA 1.597 63.829 62.300 -0.113 0.000 1.166 211 V CB -0.606 31.164 31.823 -0.088 0.000 0.825 211 V HN 0.286 nan 8.190 nan 0.000 0.484 212 K N 1.561 121.922 120.400 -0.064 0.000 2.365 212 K HA 0.283 4.601 4.320 -0.002 0.000 0.197 212 K C 1.331 177.913 176.600 -0.029 0.000 1.042 212 K CA 0.793 57.059 56.287 -0.034 0.000 0.987 212 K CB -0.108 32.375 32.500 -0.029 0.000 0.779 212 K HN 0.627 nan 8.250 nan 0.000 0.484 213 G N 0.697 109.471 108.800 -0.043 0.000 2.516 213 G HA2 0.115 4.074 3.960 -0.002 0.000 0.276 213 G HA3 0.115 4.074 3.960 -0.002 0.000 0.276 213 G C -0.545 174.341 174.900 -0.023 0.000 1.390 213 G CA -0.513 44.569 45.100 -0.031 0.000 1.050 213 G HN 0.063 nan 8.290 nan 0.000 0.519 214 S N -0.267 115.424 115.700 -0.016 0.000 2.505 214 S HA 0.359 4.828 4.470 -0.002 0.000 0.276 214 S C -0.096 174.493 174.600 -0.019 0.000 1.274 214 S CA -0.153 58.041 58.200 -0.010 0.000 1.053 214 S CB 0.414 63.613 63.200 -0.002 0.000 0.919 214 S HN 0.337 nan 8.310 nan 0.000 0.490 215 L N 3.349 124.561 121.223 -0.019 0.000 2.329 215 L HA 0.467 4.805 4.340 -0.002 0.000 0.279 215 L C 0.956 177.818 176.870 -0.014 0.000 1.014 215 L CA -0.856 53.964 54.840 -0.034 0.000 0.814 215 L CB 1.702 43.722 42.059 -0.065 0.000 1.257 215 L HN 0.641 nan 8.230 nan 0.000 0.424 216 T N -1.869 112.682 114.554 -0.005 0.000 2.788 216 T HA 0.046 4.395 4.350 -0.002 0.000 0.287 216 T C 1.257 175.973 174.700 0.027 0.000 1.007 216 T CA -0.071 62.041 62.100 0.021 0.000 1.005 216 T CB 1.498 70.390 68.868 0.040 0.000 1.012 216 T HN 0.578 nan 8.240 nan 0.000 0.530 217 S N -0.324 115.411 115.700 0.058 0.000 2.374 217 S HA -0.200 4.269 4.470 -0.002 0.000 0.227 217 S C 1.658 176.333 174.600 0.125 0.000 1.037 217 S CA 1.364 59.617 58.200 0.088 0.000 1.024 217 S CB -0.944 62.312 63.200 0.094 0.000 0.861 217 S HN 0.737 nan 8.310 nan 0.000 0.456 218 Y N 1.749 122.042 120.300 -0.012 0.000 2.263 218 Y HA 0.060 4.609 4.550 -0.002 0.000 0.292 218 Y C 2.395 178.306 175.900 0.018 0.000 1.130 218 Y CA 1.689 59.789 58.100 -0.000 0.000 1.179 218 Y CB -0.655 37.775 38.460 -0.050 0.000 0.998 218 Y HN 0.395 nan 8.280 nan 0.000 0.532 219 Q N 0.075 119.825 119.800 -0.083 0.000 2.096 219 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 219 Q C 2.146 177.968 176.000 -0.297 0.000 0.982 219 Q CA 1.937 57.623 55.803 -0.194 0.000 0.850 219 Q CB -0.155 28.518 28.738 -0.108 0.000 0.901 219 Q HN 0.445 nan 8.270 nan 0.000 0.422 220 K N 0.032 120.245 120.400 -0.311 0.000 2.026 220 K HA -0.147 4.171 4.320 -0.002 0.000 0.208 220 K C 1.883 177.901 176.600 -0.970 0.000 1.048 220 K CA 1.158 57.035 56.287 -0.684 0.000 0.929 220 K CB -0.259 31.930 32.500 -0.518 0.000 0.713 220 K HN 0.103 nan 8.250 nan 0.000 0.439 221 F N 2.640 122.269 119.950 -0.536 0.000 2.091 221 F HA -0.284 4.242 4.527 -0.002 0.000 0.299 221 F C 2.317 177.946 175.800 -0.284 0.000 1.103 221 F CA 1.684 59.529 58.000 -0.259 0.000 1.228 221 F CB -0.033 38.931 39.000 -0.059 0.000 0.984 221 F HN 0.063 nan 8.300 nan 0.000 0.477 222 Q N 0.070 119.714 119.800 -0.259 0.000 2.079 222 Q HA -0.180 4.159 4.340 -0.002 0.000 0.200 222 Q C 2.344 178.215 176.000 -0.215 0.000 0.974 222 Q CA 1.825 57.471 55.803 -0.261 0.000 0.840 222 Q CB -0.305 28.219 28.738 -0.357 0.000 0.898 222 Q HN 0.479 nan 8.270 nan 0.000 0.430 223 L N -0.389 120.666 121.223 -0.279 0.000 2.046 223 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 223 L C 2.150 178.996 176.870 -0.039 0.000 1.077 223 L CA 0.898 55.629 54.840 -0.181 0.000 0.747 223 L CB -0.393 41.519 42.059 -0.244 0.000 0.896 223 L HN 0.193 nan 8.230 nan 0.000 0.432 224 F N 0.210 120.081 119.950 -0.133 0.000 2.126 224 F HA -0.222 4.303 4.527 -0.003 0.000 0.299 224 F C 2.715 178.410 175.800 -0.174 0.000 1.096 224 F CA 1.040 58.943 58.000 -0.162 0.000 1.255 224 F CB -0.885 37.977 39.000 -0.231 0.000 0.997 224 F HN 0.097 nan 8.300 nan 0.000 0.479 225 E N 0.096 120.259 120.200 -0.062 0.000 2.072 225 E HA -0.150 4.198 4.350 -0.002 0.000 0.190 225 E C 2.200 178.803 176.600 0.005 0.000 0.982 225 E CA 1.019 57.367 56.400 -0.087 0.000 0.803 225 E CB -0.434 29.166 29.700 -0.168 0.000 0.755 225 E HN 0.548 nan 8.360 nan 0.000 0.453 226 Q N -0.172 119.634 119.800 0.008 0.000 2.212 226 Q HA 0.008 4.347 4.340 -0.002 0.000 0.199 226 Q C 2.192 178.240 176.000 0.081 0.000 0.950 226 Q CA 0.764 56.591 55.803 0.041 0.000 0.863 226 Q CB 0.468 29.221 28.738 0.024 0.000 0.944 226 Q HN 0.069 nan 8.270 nan 0.000 0.465 227 V N 0.772 120.744 119.914 0.098 0.000 2.575 227 V HA -0.022 4.097 4.120 -0.002 0.000 0.242 227 V C 1.708 177.949 176.094 0.245 0.000 1.045 227 V CA 1.194 63.581 62.300 0.145 0.000 1.065 227 V CB 0.122 32.021 31.823 0.125 0.000 0.717 227 V HN 0.416 nan 8.190 nan 0.000 0.467 228 I N -2.579 118.119 120.570 0.213 0.000 3.817 228 I HA 0.538 4.707 4.170 -0.002 0.000 0.325 228 I C 1.332 177.534 176.117 0.141 0.000 1.550 228 I CA 0.483 61.909 61.300 0.210 0.000 1.100 228 I CB 0.217 38.269 38.000 0.085 0.000 1.216 228 I HN 0.055 nan 8.210 nan 0.000 0.481 229 G N 2.268 111.169 108.800 0.168 0.000 2.608 229 G HA2 0.182 4.140 3.960 -0.002 0.000 0.210 229 G HA3 0.182 4.140 3.960 -0.002 0.000 0.210 229 G C 0.734 175.801 174.900 0.280 0.000 1.139 229 G CA -0.304 44.879 45.100 0.137 0.000 0.812 229 G HN 0.436 nan 8.290 nan 0.000 0.529 230 R N 0.395 121.024 120.500 0.214 0.000 2.494 230 R HA 0.509 4.848 4.340 -0.002 0.000 0.305 230 R C 0.521 176.687 176.300 -0.224 0.000 0.959 230 R CA -0.804 55.348 56.100 0.086 0.000 0.864 230 R CB 2.243 32.570 30.300 0.046 0.000 1.159 230 R HN -0.016 nan 8.270 nan 0.000 0.446 231 K N 1.877 121.856 120.400 -0.702 0.000 2.044 231 K HA -0.257 4.062 4.320 -0.002 0.000 0.210 231 K C 0.493 176.860 176.600 -0.389 0.000 1.049 231 K CA 2.755 58.349 56.287 -1.154 0.000 0.927 231 K CB -0.048 31.908 32.500 -0.906 0.000 0.713 231 K HN 0.767 nan 8.250 nan 0.000 0.443 232 D N 0.274 120.549 120.400 -0.208 0.000 2.097 232 D HA -0.163 4.475 4.640 -0.002 0.000 0.197 232 D C 1.421 177.686 176.300 -0.059 0.000 0.984 232 D CA 1.299 55.237 54.000 -0.103 0.000 0.826 232 D CB -0.510 40.251 40.800 -0.066 0.000 0.973 232 D HN 0.219 nan 8.370 nan 0.000 0.460 233 D N -0.577 119.808 120.400 -0.025 0.000 2.144 233 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 233 D C 1.586 177.905 176.300 0.032 0.000 0.978 233 D CA 0.433 54.441 54.000 0.013 0.000 0.833 233 D CB -0.487 40.339 40.800 0.043 0.000 0.961 233 D HN 0.238 nan 8.370 nan 0.000 0.470 234 F N 1.287 121.183 119.950 -0.089 0.000 2.134 234 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 234 F C 1.949 177.715 175.800 -0.056 0.000 1.097 234 F CA 1.177 59.147 58.000 -0.050 0.000 1.264 234 F CB -0.296 38.679 39.000 -0.042 0.000 1.001 234 F HN -0.114 nan 8.300 nan 0.000 0.479 235 L N 0.308 121.397 121.223 -0.223 0.000 2.093 235 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 235 L C 2.687 179.424 176.870 -0.222 0.000 1.085 235 L CA 1.327 55.997 54.840 -0.283 0.000 0.755 235 L CB -0.809 41.183 42.059 -0.112 0.000 0.904 235 L HN 0.120 nan 8.230 nan 0.000 0.435 236 K N 0.878 121.195 120.400 -0.139 0.000 2.057 236 K HA -0.151 4.167 4.320 -0.002 0.000 0.207 236 K C 2.046 178.582 176.600 -0.107 0.000 1.049 236 K CA 1.437 57.667 56.287 -0.093 0.000 0.931 236 K CB -0.120 32.351 32.500 -0.049 0.000 0.714 236 K HN 0.299 nan 8.250 nan 0.000 0.440 237 L N 0.421 121.569 121.223 -0.125 0.000 2.072 237 L HA -0.103 4.235 4.340 -0.002 0.000 0.205 237 L C 2.454 179.223 176.870 -0.169 0.000 1.079 237 L CA 0.819 55.596 54.840 -0.105 0.000 0.752 237 L CB -0.385 41.644 42.059 -0.051 0.000 0.906 237 L HN 0.092 nan 8.230 nan 0.000 0.436 238 S N -0.358 115.152 115.700 -0.317 0.000 2.383 238 S HA -0.161 4.308 4.470 -0.002 0.000 0.229 238 S C 1.812 176.316 174.600 -0.161 0.000 1.030 238 S CA 1.939 59.941 58.200 -0.330 0.000 1.002 238 S CB -0.320 62.507 63.200 -0.622 0.000 0.829 238 S HN 0.619 nan 8.310 nan 0.000 0.467 239 T N -0.485 113.994 114.554 -0.126 0.000 3.144 239 T HA 0.149 4.498 4.350 -0.002 0.000 0.249 239 T C 0.284 175.004 174.700 0.033 0.000 1.089 239 T CA -0.272 61.828 62.100 -0.002 0.000 0.989 239 T CB -0.292 68.561 68.868 -0.025 0.000 0.992 239 T HN 0.202 nan 8.240 nan 0.000 0.540 240 N N 0.951 119.583 118.700 -0.114 0.000 2.473 240 N HA 0.249 4.988 4.740 -0.002 0.000 0.291 240 N C 0.973 176.093 175.510 -0.650 0.000 1.083 240 N CA -0.366 52.524 53.050 -0.266 0.000 0.951 240 N CB 1.662 40.058 38.487 -0.151 0.000 1.164 240 N HN 0.182 nan 8.380 nan 0.000 0.480 241 I N 2.839 122.728 120.570 -1.136 0.000 2.248 241 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 241 I C 0.648 176.281 176.117 -0.808 0.000 1.107 241 I CA 1.692 61.998 61.300 -1.657 0.000 1.373 241 I CB 0.064 37.208 38.000 -1.427 0.000 1.055 241 I HN 0.479 nan 8.210 nan 0.000 0.418 242 F N 0.450 120.259 119.950 -0.237 0.000 2.317 242 F HA 0.257 4.784 4.527 -0.001 0.000 0.290 242 F C 2.530 178.354 175.800 0.040 0.000 1.075 242 F CA 0.758 58.735 58.000 -0.039 0.000 1.380 242 F CB -1.526 37.440 39.000 -0.057 0.000 1.093 242 F HN -0.007 nan 8.300 nan 0.000 0.524 243 G N 0.861 109.734 108.800 0.122 0.000 2.450 243 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.220 243 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.220 243 G C 1.337 176.257 174.900 0.034 0.000 1.130 243 G CA 1.246 46.392 45.100 0.076 0.000 0.760 243 G HN 0.523 nan 8.290 nan 0.000 0.557 244 N N -0.778 117.895 118.700 -0.046 0.000 2.289 244 N HA -0.164 4.575 4.740 -0.002 0.000 0.184 244 N C 1.751 177.193 175.510 -0.113 0.000 1.016 244 N CA 1.278 54.258 53.050 -0.116 0.000 0.872 244 N CB -0.541 37.844 38.487 -0.169 0.000 0.973 244 N HN 0.437 nan 8.380 nan 0.000 0.433 245 Y N -0.150 120.152 120.300 0.002 0.000 2.163 245 Y HA 0.001 4.549 4.550 -0.003 0.000 0.288 245 Y C 2.167 178.080 175.900 0.022 0.000 1.136 245 Y CA 0.773 58.884 58.100 0.019 0.000 1.147 245 Y CB -0.493 37.984 38.460 0.028 0.000 0.987 245 Y HN 0.128 nan 8.280 nan 0.000 0.509 246 L N -0.553 120.780 121.223 0.182 0.000 2.046 246 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 246 L C 2.196 179.121 176.870 0.093 0.000 1.077 246 L CA 1.372 56.278 54.840 0.110 0.000 0.747 246 L CB -0.848 41.265 42.059 0.090 0.000 0.896 246 L HN 0.045 nan 8.230 nan 0.000 0.432 247 V N -0.368 119.592 119.914 0.077 0.000 2.287 247 V HA -0.376 3.743 4.120 -0.002 0.000 0.248 247 V C 2.564 178.718 176.094 0.101 0.000 1.053 247 V CA 2.208 64.566 62.300 0.095 0.000 1.027 247 V CB -0.737 31.106 31.823 0.034 0.000 0.646 247 V HN 0.580 nan 8.190 nan 0.000 0.447 248 Q N -0.381 119.455 119.800 0.059 0.000 2.084 248 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 248 Q C 2.493 178.533 176.000 0.068 0.000 0.978 248 Q CA 1.885 57.718 55.803 0.050 0.000 0.844 248 Q CB -0.278 28.465 28.738 0.008 0.000 0.898 248 Q HN 0.604 nan 8.270 nan 0.000 0.426 249 S N 0.257 116.005 115.700 0.081 0.000 2.383 249 S HA -0.099 4.369 4.470 -0.002 0.000 0.227 249 S C 2.093 176.744 174.600 0.085 0.000 1.026 249 S CA 1.043 59.287 58.200 0.075 0.000 0.981 249 S CB -0.097 63.142 63.200 0.065 0.000 0.818 249 S HN 0.140 nan 8.310 nan 0.000 0.472 250 V N 1.833 121.808 119.914 0.102 0.000 2.548 250 V HA -0.061 4.058 4.120 -0.002 0.000 0.249 250 V C 1.992 178.178 176.094 0.154 0.000 1.055 250 V CA 1.094 63.483 62.300 0.150 0.000 1.065 250 V CB -0.599 31.320 31.823 0.161 0.000 0.681 250 V HN 0.437 nan 8.190 nan 0.000 0.462 251 I N 0.880 121.508 120.570 0.098 0.000 2.163 251 I HA -0.197 3.971 4.170 -0.002 0.000 0.243 251 I C 2.602 178.733 176.117 0.022 0.000 1.085 251 I CA 1.824 63.144 61.300 0.033 0.000 1.347 251 I CB -0.883 37.143 38.000 0.042 0.000 1.044 251 I HN 0.415 nan 8.210 nan 0.000 0.408 252 G N 1.022 109.853 108.800 0.052 0.000 2.440 252 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 252 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 252 G C 1.676 176.624 174.900 0.079 0.000 1.154 252 G CA 0.692 45.825 45.100 0.054 0.000 0.767 252 G HN 0.344 nan 8.290 nan 0.000 0.552 253 I N 0.525 121.170 120.570 0.126 0.000 2.353 253 I HA -0.120 4.048 4.170 -0.002 0.000 0.248 253 I C 2.973 179.250 176.117 0.266 0.000 1.119 253 I CA 1.053 62.470 61.300 0.196 0.000 1.417 253 I CB -0.189 37.937 38.000 0.211 0.000 1.078 253 I HN 0.248 nan 8.210 nan 0.000 0.421 254 S N 1.194 116.989 115.700 0.158 0.000 2.359 254 S HA -0.143 4.326 4.470 -0.002 0.000 0.224 254 S C 2.062 176.552 174.600 -0.183 0.000 1.035 254 S CA 1.411 59.428 58.200 -0.304 0.000 1.018 254 S CB -0.286 62.565 63.200 -0.581 0.000 0.876 254 S HN 0.339 nan 8.310 nan 0.000 0.448 255 L N 0.791 121.964 121.223 -0.082 0.000 2.201 255 L HA 0.013 4.351 4.340 -0.002 0.000 0.212 255 L C 2.628 179.620 176.870 0.203 0.000 1.105 255 L CA 1.073 55.937 54.840 0.040 0.000 0.775 255 L CB -0.461 41.612 42.059 0.023 0.000 0.913 255 L HN 0.406 nan 8.230 nan 0.000 0.440 256 A N -1.397 121.510 122.820 0.145 0.000 2.208 256 A HA 0.042 4.361 4.320 -0.002 0.000 0.209 256 A C 0.961 178.641 177.584 0.159 0.000 1.161 256 A CA 0.451 52.570 52.037 0.137 0.000 0.782 256 A CB -0.264 18.797 19.000 0.103 0.000 0.816 256 A HN 0.248 nan 8.150 nan 0.000 0.477 257 T N 1.284 115.970 114.554 0.220 0.000 3.029 257 T HA 0.168 4.517 4.350 -0.002 0.000 0.346 257 T C 0.067 174.923 174.700 0.259 0.000 1.211 257 T CA -0.351 61.890 62.100 0.235 0.000 1.009 257 T CB 0.097 69.170 68.868 0.341 0.000 1.084 257 T HN 0.233 nan 8.240 nan 0.000 0.536 258 N N 4.142 122.915 118.700 0.123 0.000 3.111 258 N HA 0.028 4.766 4.740 -0.002 0.000 0.302 258 N C 0.215 175.737 175.510 0.020 0.000 1.317 258 N CA -0.474 52.556 53.050 -0.033 0.000 1.151 258 N CB -0.025 38.352 38.487 -0.183 0.000 1.456 258 N HN 0.652 nan 8.380 nan 0.000 0.547 259 D N -1.837 118.640 120.400 0.128 0.000 2.478 259 D HA 0.011 4.650 4.640 -0.002 0.000 0.274 259 D C 0.573 176.943 176.300 0.116 0.000 1.234 259 D CA -0.362 53.709 54.000 0.119 0.000 1.069 259 D CB 0.208 41.109 40.800 0.168 0.000 1.113 259 D HN 0.004 nan 8.370 nan 0.000 0.571 260 D N -1.908 118.557 120.400 0.108 0.000 2.224 260 D HA 0.043 4.682 4.640 -0.002 0.000 0.205 260 D C 1.882 178.246 176.300 0.106 0.000 0.965 260 D CA 1.249 55.304 54.000 0.090 0.000 0.852 260 D CB -0.287 40.559 40.800 0.075 0.000 0.947 260 D HN 0.526 nan 8.370 nan 0.000 0.494 261 G N -1.238 107.640 108.800 0.131 0.000 3.088 261 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.212 261 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.212 261 G C 1.013 175.931 174.900 0.030 0.000 1.173 261 G CA -0.137 45.016 45.100 0.089 0.000 0.779 261 G HN 0.330 nan 8.290 nan 0.000 0.540 262 Y N 1.682 121.945 120.300 -0.062 0.000 2.097 262 Y HA -0.235 4.314 4.550 -0.002 0.000 0.282 262 Y C 2.885 178.706 175.900 -0.131 0.000 1.152 262 Y CA 2.448 60.478 58.100 -0.117 0.000 1.136 262 Y CB -0.193 38.224 38.460 -0.072 0.000 0.975 262 Y HN 0.218 nan 8.280 nan 0.000 0.498 263 T N 0.720 115.373 114.554 0.164 0.000 2.652 263 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 263 T C 1.729 176.365 174.700 -0.107 0.000 1.039 263 T CA 1.994 64.124 62.100 0.051 0.000 1.153 263 T CB -0.270 68.644 68.868 0.077 0.000 0.863 263 T HN 0.304 nan 8.240 nan 0.000 0.428 264 K N 0.680 121.023 120.400 -0.096 0.000 2.103 264 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 264 K C 2.648 179.105 176.600 -0.240 0.000 1.048 264 K CA 1.054 57.257 56.287 -0.140 0.000 0.930 264 K CB -0.117 32.328 32.500 -0.091 0.000 0.716 264 K HN 0.270 nan 8.250 nan 0.000 0.444 265 R N 0.588 120.909 120.500 -0.298 0.000 2.066 265 R HA -0.148 4.191 4.340 -0.002 0.000 0.232 265 R C 2.462 178.494 176.300 -0.447 0.000 1.131 265 R CA 1.390 57.244 56.100 -0.410 0.000 0.955 265 R CB -0.186 29.790 30.300 -0.539 0.000 0.851 265 R HN 0.299 nan 8.270 nan 0.000 0.432 266 Q N 0.510 120.034 119.800 -0.460 0.000 2.123 266 Q HA -0.192 4.147 4.340 -0.002 0.000 0.199 266 Q C 1.887 177.699 176.000 -0.314 0.000 0.966 266 Q CA 1.444 56.999 55.803 -0.414 0.000 0.845 266 Q CB 0.201 28.667 28.738 -0.454 0.000 0.907 266 Q HN 0.149 nan 8.270 nan 0.000 0.439 267 E N 1.033 121.070 120.200 -0.272 0.000 2.051 267 E HA -0.219 4.129 4.350 -0.002 0.000 0.192 267 E C 1.803 178.214 176.600 -0.315 0.000 0.991 267 E CA 1.635 57.899 56.400 -0.227 0.000 0.799 267 E CB -0.105 29.493 29.700 -0.170 0.000 0.748 267 E HN 0.231 nan 8.360 nan 0.000 0.449 268 K N -0.158 119.989 120.400 -0.422 0.000 2.026 268 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 268 K C 2.194 178.237 176.600 -0.928 0.000 1.048 268 K CA 1.475 57.348 56.287 -0.690 0.000 0.929 268 K CB -0.358 31.711 32.500 -0.719 0.000 0.713 268 K HN 0.261 nan 8.250 nan 0.000 0.439 269 L N 2.158 122.962 121.223 -0.699 0.000 2.042 269 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 269 L C 2.407 179.057 176.870 -0.366 0.000 1.076 269 L CA 1.849 56.330 54.840 -0.598 0.000 0.749 269 L CB -0.588 41.219 42.059 -0.420 0.000 0.893 269 L HN 0.164 nan 8.230 nan 0.000 0.432 270 K N -0.315 119.918 120.400 -0.279 0.000 2.057 270 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 270 K C 1.831 178.362 176.600 -0.116 0.000 1.049 270 K CA 1.670 57.865 56.287 -0.154 0.000 0.931 270 K CB -0.316 32.107 32.500 -0.128 0.000 0.714 270 K HN 0.427 nan 8.250 nan 0.000 0.440 271 N N 0.431 119.023 118.700 -0.181 0.000 2.188 271 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 271 N C 1.763 177.315 175.510 0.070 0.000 1.018 271 N CA 0.919 53.916 53.050 -0.087 0.000 0.858 271 N CB -0.396 38.010 38.487 -0.135 0.000 0.989 271 N HN 0.106 nan 8.380 nan 0.000 0.426 272 F N 1.454 121.325 119.950 -0.132 0.000 2.075 272 F HA -0.002 4.525 4.527 0.000 0.000 0.297 272 F C 2.307 178.125 175.800 0.029 0.000 1.113 272 F CA 0.407 58.349 58.000 -0.096 0.000 1.218 272 F CB -1.041 37.757 39.000 -0.337 0.000 0.984 272 F HN -0.032 nan 8.300 nan 0.000 0.472 273 I N -1.340 119.374 120.570 0.239 0.000 2.202 273 I HA -0.264 3.904 4.170 -0.002 0.000 0.242 273 I C 2.606 178.793 176.117 0.117 0.000 1.091 273 I CA 1.153 62.582 61.300 0.216 0.000 1.368 273 I CB -0.797 37.310 38.000 0.178 0.000 1.058 273 I HN 0.034 nan 8.210 nan 0.000 0.410 274 S N 0.746 116.489 115.700 0.072 0.000 2.372 274 S HA -0.245 4.224 4.470 -0.002 0.000 0.227 274 S C 2.179 176.806 174.600 0.045 0.000 1.044 274 S CA 2.230 60.454 58.200 0.040 0.000 1.050 274 S CB -0.318 62.891 63.200 0.015 0.000 0.901 274 S HN 0.649 nan 8.310 nan 0.000 0.447 275 S N -0.476 115.265 115.700 0.069 0.000 2.489 275 S HA 0.111 4.579 4.470 -0.002 0.000 0.228 275 S C 1.122 175.750 174.600 0.047 0.000 0.995 275 S CA 0.312 58.546 58.200 0.057 0.000 0.934 275 S CB 0.018 63.263 63.200 0.076 0.000 0.771 275 S HN 0.426 nan 8.310 nan 0.000 0.522 276 Q N -0.289 119.548 119.800 0.061 0.000 2.115 276 Q HA 0.359 4.697 4.340 -0.002 0.000 0.249 276 Q C 0.655 176.673 176.000 0.030 0.000 0.830 276 Q CA -0.252 55.575 55.803 0.041 0.000 1.104 276 Q CB 0.481 29.249 28.738 0.050 0.000 1.207 276 Q HN 0.447 nan 8.270 nan 0.000 0.464 277 M N 0.878 120.494 119.600 0.028 0.000 2.163 277 M HA -0.202 4.277 4.480 -0.002 0.000 0.258 277 M C 1.768 178.064 176.300 -0.006 0.000 1.071 277 M CA 2.317 57.627 55.300 0.016 0.000 1.093 277 M CB -0.848 31.758 32.600 0.010 0.000 1.285 277 M HN 0.142 nan 8.290 nan 0.000 0.420 278 T N 0.442 114.986 114.554 -0.016 0.000 2.720 278 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 278 T C 1.466 176.144 174.700 -0.036 0.000 1.037 278 T CA 1.710 63.791 62.100 -0.032 0.000 1.144 278 T CB -0.602 68.246 68.868 -0.033 0.000 0.864 278 T HN 0.423 nan 8.240 nan 0.000 0.444 279 D N 0.737 121.120 120.400 -0.027 0.000 2.178 279 D HA 0.014 4.652 4.640 -0.002 0.000 0.202 279 D C 2.023 178.297 176.300 -0.042 0.000 0.974 279 D CA 0.921 54.901 54.000 -0.034 0.000 0.841 279 D CB -0.218 40.566 40.800 -0.026 0.000 0.953 279 D HN 0.402 nan 8.370 nan 0.000 0.478 280 M N -0.239 119.342 119.600 -0.031 0.000 2.288 280 M HA -0.087 4.392 4.480 -0.002 0.000 0.266 280 M C 2.343 178.610 176.300 -0.055 0.000 1.072 280 M CA 0.581 55.858 55.300 -0.040 0.000 1.132 280 M CB 0.011 32.603 32.600 -0.012 0.000 1.386 280 M HN 0.076 nan 8.290 nan 0.000 0.432 281 C N 0.570 119.839 119.300 -0.051 0.000 2.429 281 C HA -0.116 4.343 4.460 -0.002 0.000 0.277 281 C C 2.512 177.448 174.990 -0.090 0.000 1.262 281 C CA 0.723 59.701 59.018 -0.067 0.000 1.733 281 C CB -1.032 26.670 27.740 -0.063 0.000 2.010 281 C HN 0.507 nan 8.230 nan 0.000 0.483 282 L N 0.227 121.397 121.223 -0.087 0.000 2.478 282 L HA 0.033 4.371 4.340 -0.002 0.000 0.223 282 L C 0.449 177.242 176.870 -0.127 0.000 1.140 282 L CA 0.417 55.196 54.840 -0.103 0.000 0.842 282 L CB -0.568 41.441 42.059 -0.083 0.000 0.953 282 L HN 0.370 nan 8.230 nan 0.000 0.452 283 D N 0.081 120.406 120.400 -0.125 0.000 2.308 283 D HA -0.008 4.631 4.640 -0.002 0.000 0.251 283 D C 1.215 177.366 176.300 -0.250 0.000 1.127 283 D CA -0.071 53.834 54.000 -0.159 0.000 0.876 283 D CB 1.077 41.817 40.800 -0.101 0.000 1.176 283 D HN -0.118 nan 8.370 nan 0.000 0.446 284 K N 2.646 122.789 120.400 -0.428 0.000 2.152 284 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 284 K C 0.782 176.992 176.600 -0.650 0.000 1.048 284 K CA 1.356 57.258 56.287 -0.643 0.000 0.933 284 K CB 0.004 31.909 32.500 -0.991 0.000 0.721 284 K HN 0.496 nan 8.250 nan 0.000 0.447 285 F N -0.489 119.377 119.950 -0.140 0.000 2.437 285 F HA 0.253 4.776 4.527 -0.005 0.000 0.288 285 F C 2.272 177.966 175.800 -0.177 0.000 1.085 285 F CA 0.390 58.288 58.000 -0.170 0.000 1.430 285 F CB -0.633 38.265 39.000 -0.169 0.000 1.120 285 F HN -0.026 nan 8.300 nan 0.000 0.556 286 A N 0.057 122.871 122.820 -0.011 0.000 1.969 286 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 286 A C 2.285 179.825 177.584 -0.073 0.000 1.169 286 A CA 1.505 53.501 52.037 -0.067 0.000 0.635 286 A CB -1.565 17.386 19.000 -0.082 0.000 0.810 286 A HN 0.627 nan 8.150 nan 0.000 0.445 287 C N -0.668 118.578 119.300 -0.091 0.000 2.419 287 C HA -0.017 4.441 4.460 -0.002 0.000 0.281 287 C C 2.522 177.464 174.990 -0.081 0.000 1.336 287 C CA 0.804 59.771 59.018 -0.085 0.000 1.770 287 C CB -1.246 26.432 27.740 -0.104 0.000 1.929 287 C HN 0.514 nan 8.230 nan 0.000 0.509 288 R N 1.275 121.716 120.500 -0.098 0.000 2.092 288 R HA 0.014 4.353 4.340 -0.002 0.000 0.231 288 R C 2.347 178.595 176.300 -0.086 0.000 1.119 288 R CA 1.338 57.373 56.100 -0.109 0.000 0.970 288 R CB -1.150 29.058 30.300 -0.153 0.000 0.864 288 R HN 0.580 nan 8.270 nan 0.000 0.440 289 V N 1.796 121.666 119.914 -0.074 0.000 2.343 289 V HA -0.206 3.912 4.120 -0.002 0.000 0.247 289 V C 2.472 178.571 176.094 0.008 0.000 1.051 289 V CA 1.524 63.806 62.300 -0.031 0.000 1.036 289 V CB -0.444 31.356 31.823 -0.038 0.000 0.654 289 V HN 0.187 nan 8.190 nan 0.000 0.451 290 I N -0.289 120.281 120.570 -0.001 0.000 2.163 290 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 290 I C 2.707 178.818 176.117 -0.010 0.000 1.085 290 I CA 1.786 63.090 61.300 0.008 0.000 1.347 290 I CB -0.437 37.559 38.000 -0.007 0.000 1.044 290 I HN 0.406 nan 8.210 nan 0.000 0.408 291 Q N 0.377 120.158 119.800 -0.030 0.000 2.084 291 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 291 Q C 2.406 178.390 176.000 -0.027 0.000 0.978 291 Q CA 2.140 57.921 55.803 -0.036 0.000 0.844 291 Q CB -0.162 28.546 28.738 -0.050 0.000 0.898 291 Q HN 0.600 nan 8.270 nan 0.000 0.426 292 S N -0.189 115.497 115.700 -0.023 0.000 2.428 292 S HA -0.046 4.423 4.470 -0.002 0.000 0.230 292 S C 2.051 176.650 174.600 -0.001 0.000 1.014 292 S CA 0.998 59.191 58.200 -0.012 0.000 0.957 292 S CB -0.084 63.109 63.200 -0.010 0.000 0.784 292 S HN 0.111 nan 8.310 nan 0.000 0.499 293 S N 2.538 118.242 115.700 0.005 0.000 2.356 293 S HA 0.086 4.555 4.470 -0.002 0.000 0.223 293 S C 1.809 176.408 174.600 -0.002 0.000 1.032 293 S CA 1.296 59.500 58.200 0.006 0.000 1.005 293 S CB -0.668 62.546 63.200 0.023 0.000 0.867 293 S HN 0.434 nan 8.310 nan 0.000 0.449 294 L N 1.689 122.910 121.223 -0.003 0.000 2.013 294 L HA -0.251 4.087 4.340 -0.002 0.000 0.212 294 L C 2.876 179.744 176.870 -0.003 0.000 1.073 294 L CA 1.835 56.671 54.840 -0.006 0.000 0.753 294 L CB -0.652 41.395 42.059 -0.020 0.000 0.890 294 L HN 0.524 nan 8.230 nan 0.000 0.432 295 Q N -1.500 118.296 119.800 -0.006 0.000 2.354 295 Q HA -0.057 4.282 4.340 -0.002 0.000 0.203 295 Q C 1.382 177.386 176.000 0.007 0.000 0.933 295 Q CA 0.837 56.639 55.803 -0.001 0.000 0.901 295 Q CB 0.043 28.778 28.738 -0.006 0.000 1.007 295 Q HN 0.450 nan 8.270 nan 0.000 0.495 296 N N 0.067 118.771 118.700 0.006 0.000 2.454 296 N HA 0.170 4.909 4.740 -0.002 0.000 0.177 296 N C 0.445 175.962 175.510 0.012 0.000 1.049 296 N CA 0.306 53.363 53.050 0.012 0.000 0.887 296 N CB 0.227 38.720 38.487 0.011 0.000 1.095 296 N HN 0.214 nan 8.380 nan 0.000 0.446 297 M N 1.448 121.047 119.600 -0.001 0.000 2.240 297 M HA -0.001 4.478 4.480 -0.002 0.000 0.317 297 M C -0.100 176.210 176.300 0.017 0.000 1.087 297 M CA 0.099 55.392 55.300 -0.010 0.000 1.176 297 M CB 0.323 32.905 32.600 -0.030 0.000 1.439 297 M HN -0.047 nan 8.290 nan 0.000 0.452 298 D N 1.753 122.174 120.400 0.034 0.000 2.548 298 D HA -0.076 4.563 4.640 -0.002 0.000 0.231 298 D C 0.816 177.134 176.300 0.030 0.000 1.142 298 D CA 0.025 54.055 54.000 0.049 0.000 0.866 298 D CB 0.623 41.468 40.800 0.075 0.000 1.190 298 D HN 0.443 nan 8.370 nan 0.000 0.469 299 L N 3.348 124.591 121.223 0.033 0.000 2.042 299 L HA -0.251 4.087 4.340 -0.002 0.000 0.210 299 L C 2.335 179.225 176.870 0.032 0.000 1.076 299 L CA 2.072 56.932 54.840 0.033 0.000 0.749 299 L CB -0.921 41.159 42.059 0.036 0.000 0.893 299 L HN 0.532 nan 8.230 nan 0.000 0.432 300 S N -1.505 114.212 115.700 0.028 0.000 2.399 300 S HA -0.150 4.319 4.470 -0.002 0.000 0.231 300 S C 1.934 176.543 174.600 0.015 0.000 1.022 300 S CA 1.186 59.400 58.200 0.023 0.000 0.983 300 S CB -0.651 62.560 63.200 0.019 0.000 0.803 300 S HN 0.366 nan 8.310 nan 0.000 0.480 301 L N 1.415 122.642 121.223 0.007 0.000 2.162 301 L HA 0.263 4.602 4.340 -0.002 0.000 0.205 301 L C 3.088 179.955 176.870 -0.005 0.000 1.086 301 L CA 1.466 56.299 54.840 -0.012 0.000 0.778 301 L CB -1.945 40.092 42.059 -0.037 0.000 0.928 301 L HN 0.476 nan 8.230 nan 0.000 0.446 302 A N -0.674 122.150 122.820 0.006 0.000 1.940 302 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 302 A C 2.534 180.141 177.584 0.038 0.000 1.176 302 A CA 1.844 53.891 52.037 0.017 0.000 0.631 302 A CB -1.046 17.966 19.000 0.020 0.000 0.814 302 A HN 0.502 nan 8.150 nan 0.000 0.446 303 C N -0.536 118.793 119.300 0.048 0.000 2.413 303 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 303 C C 2.678 177.707 174.990 0.065 0.000 1.265 303 C CA 1.343 60.405 59.018 0.073 0.000 1.752 303 C CB -1.037 26.743 27.740 0.067 0.000 1.998 303 C HN 0.605 nan 8.230 nan 0.000 0.489 304 K N 0.410 120.830 120.400 0.034 0.000 2.148 304 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 304 K C 1.865 178.478 176.600 0.022 0.000 1.050 304 K CA 0.941 57.239 56.287 0.020 0.000 0.942 304 K CB -0.242 32.256 32.500 -0.003 0.000 0.724 304 K HN 0.514 nan 8.250 nan 0.000 0.446 305 L N 0.698 121.936 121.223 0.024 0.000 2.083 305 L HA -0.182 4.156 4.340 -0.002 0.000 0.209 305 L C 2.262 179.164 176.870 0.054 0.000 1.083 305 L CA 0.937 55.794 54.840 0.029 0.000 0.752 305 L CB -0.372 41.701 42.059 0.022 0.000 0.899 305 L HN -0.002 nan 8.230 nan 0.000 0.433 306 V N -0.737 119.228 119.914 0.085 0.000 2.515 306 V HA -0.243 3.876 4.120 -0.002 0.000 0.250 306 V C 2.426 178.644 176.094 0.206 0.000 1.058 306 V CA 1.260 63.653 62.300 0.156 0.000 1.064 306 V CB -0.471 31.471 31.823 0.198 0.000 0.675 306 V HN 0.485 nan 8.190 nan 0.000 0.461 307 Q N 0.188 120.054 119.800 0.110 0.000 2.291 307 Q HA -0.001 4.337 4.340 -0.002 0.000 0.205 307 Q C 2.232 178.194 176.000 -0.063 0.000 0.970 307 Q CA 1.491 57.291 55.803 -0.005 0.000 0.876 307 Q CB -0.704 28.020 28.738 -0.023 0.000 0.935 307 Q HN 0.652 nan 8.270 nan 0.000 0.455 308 A N 0.198 123.015 122.820 -0.006 0.000 2.206 308 A HA 0.084 4.403 4.320 -0.002 0.000 0.211 308 A C 0.927 178.504 177.584 -0.010 0.000 1.158 308 A CA -0.102 51.925 52.037 -0.017 0.000 0.761 308 A CB -0.334 18.668 19.000 0.003 0.000 0.801 308 A HN 0.261 nan 8.150 nan 0.000 0.473 309 L N 1.871 123.115 121.223 0.036 0.000 2.485 309 L HA 0.127 4.466 4.340 -0.002 0.000 0.275 309 L C -1.774 175.086 176.870 -0.017 0.000 1.207 309 L CA -1.456 53.416 54.840 0.053 0.000 0.855 309 L CB 0.292 42.468 42.059 0.195 0.000 1.114 309 L HN 0.182 nan 8.230 nan 0.000 0.485 310 P HA 0.070 nan 4.420 nan 0.000 0.272 310 P C -0.634 176.598 177.300 -0.113 0.000 1.223 310 P CA -0.325 62.730 63.100 -0.076 0.000 0.784 310 P CB 0.718 32.373 31.700 -0.076 0.000 0.923 311 R N 0.728 121.174 120.500 -0.091 0.000 2.577 311 R HA 0.225 4.563 4.340 -0.002 0.000 0.344 311 R C 0.208 176.560 176.300 0.086 0.000 1.037 311 R CA -0.071 55.997 56.100 -0.054 0.000 1.102 311 R CB -0.404 29.904 30.300 0.013 0.000 1.313 311 R HN 0.576 nan 8.270 nan 0.000 0.561 312 D N -0.898 119.520 120.400 0.029 0.000 2.720 312 D HA 0.314 4.952 4.640 -0.002 0.000 0.232 312 D C 1.113 177.492 176.300 0.131 0.000 1.173 312 D CA -0.376 53.714 54.000 0.150 0.000 1.082 312 D CB -0.316 40.536 40.800 0.086 0.000 1.235 312 D HN -0.184 nan 8.370 nan 0.000 0.636 313 A N -0.391 122.498 122.820 0.114 0.000 1.997 313 A HA -0.252 4.067 4.320 -0.002 0.000 0.221 313 A C 2.103 179.705 177.584 0.029 0.000 1.172 313 A CA 1.864 53.953 52.037 0.087 0.000 0.645 313 A CB -0.904 18.136 19.000 0.066 0.000 0.813 313 A HN 0.487 nan 8.150 nan 0.000 0.454 314 R N -1.426 119.069 120.500 -0.007 0.000 2.127 314 R HA -0.110 4.228 4.340 -0.002 0.000 0.238 314 R C 1.992 178.236 176.300 -0.093 0.000 1.134 314 R CA 1.299 57.373 56.100 -0.043 0.000 0.975 314 R CB -0.455 29.819 30.300 -0.043 0.000 0.865 314 R HN 0.495 nan 8.270 nan 0.000 0.447 315 L N 0.882 121.997 121.223 -0.179 0.000 2.109 315 L HA -0.068 4.270 4.340 -0.002 0.000 0.207 315 L C 1.894 178.649 176.870 -0.191 0.000 1.086 315 L CA 1.514 56.167 54.840 -0.312 0.000 0.760 315 L CB -0.141 41.453 42.059 -0.775 0.000 0.910 315 L HN 0.117 nan 8.230 nan 0.000 0.437 316 I N -0.599 119.938 120.570 -0.055 0.000 2.226 316 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 316 I C 2.559 178.673 176.117 -0.005 0.000 1.100 316 I CA 1.093 62.418 61.300 0.042 0.000 1.374 316 I CB -0.649 37.413 38.000 0.104 0.000 1.057 316 I HN 0.332 nan 8.210 nan 0.000 0.413 317 A N 1.035 123.843 122.820 -0.020 0.000 1.948 317 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 317 A C 2.277 179.828 177.584 -0.055 0.000 1.177 317 A CA 1.685 53.704 52.037 -0.030 0.000 0.636 317 A CB -0.787 18.194 19.000 -0.032 0.000 0.815 317 A HN 0.401 nan 8.150 nan 0.000 0.449 318 I N -0.921 119.603 120.570 -0.076 0.000 2.286 318 I HA -0.265 3.903 4.170 -0.002 0.000 0.245 318 I C 2.378 178.434 176.117 -0.102 0.000 1.104 318 I CA 0.953 62.196 61.300 -0.096 0.000 1.397 318 I CB -0.295 37.640 38.000 -0.108 0.000 1.072 318 I HN 0.377 nan 8.210 nan 0.000 0.417 319 C N 0.006 119.253 119.300 -0.088 0.000 2.422 319 C HA -0.092 4.367 4.460 -0.002 0.000 0.279 319 C C 2.625 177.584 174.990 -0.053 0.000 1.305 319 C CA 0.980 59.951 59.018 -0.079 0.000 1.757 319 C CB -0.949 26.764 27.740 -0.045 0.000 1.962 319 C HN 0.559 nan 8.230 nan 0.000 0.499 320 V N -1.308 118.589 119.914 -0.029 0.000 3.647 320 V HA 0.179 4.297 4.120 -0.002 0.000 0.279 320 V C 0.230 176.331 176.094 0.011 0.000 1.314 320 V CA 0.578 62.888 62.300 0.016 0.000 1.125 320 V CB -0.584 31.251 31.823 0.020 0.000 0.907 320 V HN 0.390 nan 8.190 nan 0.000 0.434 321 D N 0.502 120.851 120.400 -0.084 0.000 2.350 321 D HA 0.114 4.753 4.640 -0.002 0.000 0.249 321 D C 1.218 177.296 176.300 -0.369 0.000 1.119 321 D CA 0.112 54.009 54.000 -0.172 0.000 0.886 321 D CB 1.467 42.176 40.800 -0.152 0.000 1.195 321 D HN 0.301 nan 8.370 nan 0.000 0.437 322 Q N 2.626 122.051 119.800 -0.624 0.000 2.226 322 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 322 Q C 0.655 176.374 176.000 -0.469 0.000 0.975 322 Q CA 1.292 56.444 55.803 -1.084 0.000 0.866 322 Q CB 0.191 28.320 28.738 -1.014 0.000 0.915 322 Q HN 0.533 nan 8.270 nan 0.000 0.440 323 N N -0.477 118.053 118.700 -0.284 0.000 2.428 323 N HA 0.023 4.762 4.740 -0.002 0.000 0.181 323 N C 1.609 177.072 175.510 -0.078 0.000 1.028 323 N CA 0.929 53.901 53.050 -0.130 0.000 0.877 323 N CB -0.207 38.159 38.487 -0.203 0.000 1.064 323 N HN 0.202 nan 8.380 nan 0.000 0.434 324 A N 2.881 125.616 122.820 -0.140 0.000 1.972 324 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 324 A C 1.944 179.450 177.584 -0.129 0.000 1.169 324 A CA 1.425 53.391 52.037 -0.119 0.000 0.635 324 A CB -0.850 18.078 19.000 -0.120 0.000 0.810 324 A HN 0.540 nan 8.150 nan 0.000 0.446 325 N N -0.602 117.984 118.700 -0.190 0.000 2.272 325 N HA -0.257 4.482 4.740 -0.002 0.000 0.185 325 N C 1.271 176.615 175.510 -0.276 0.000 1.014 325 N CA 1.611 54.516 53.050 -0.241 0.000 0.870 325 N CB -0.838 37.482 38.487 -0.278 0.000 0.975 325 N HN 0.669 nan 8.380 nan 0.000 0.433 326 H N 0.191 119.173 119.070 -0.146 0.000 2.521 326 H HA 0.045 4.599 4.556 -0.003 0.000 0.286 326 H C 2.124 177.370 175.328 -0.137 0.000 1.034 326 H CA 0.733 56.700 56.048 -0.136 0.000 1.278 326 H CB 0.311 29.994 29.762 -0.131 0.000 1.386 326 H HN 0.141 nan 8.280 nan 0.000 0.567 327 V N 1.264 121.153 119.914 -0.041 0.000 2.307 327 V HA -0.212 3.906 4.120 -0.002 0.000 0.245 327 V C 2.546 178.561 176.094 -0.130 0.000 1.045 327 V CA 1.104 63.359 62.300 -0.075 0.000 1.024 327 V CB -0.291 31.488 31.823 -0.074 0.000 0.651 327 V HN 0.288 nan 8.190 nan 0.000 0.449 328 I N 0.018 120.490 120.570 -0.164 0.000 2.226 328 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 328 I C 2.579 178.521 176.117 -0.291 0.000 1.100 328 I CA 1.540 62.700 61.300 -0.233 0.000 1.374 328 I CB -1.455 36.413 38.000 -0.221 0.000 1.057 328 I HN 0.453 nan 8.210 nan 0.000 0.413 329 Q N 0.480 120.140 119.800 -0.232 0.000 2.124 329 Q HA -0.248 4.090 4.340 -0.002 0.000 0.202 329 Q C 2.201 178.079 176.000 -0.204 0.000 0.977 329 Q CA 1.484 57.155 55.803 -0.220 0.000 0.850 329 Q CB -0.175 28.473 28.738 -0.151 0.000 0.901 329 Q HN 0.292 nan 8.270 nan 0.000 0.429 330 K N 0.825 121.133 120.400 -0.153 0.000 2.057 330 K HA -0.097 4.221 4.320 -0.002 0.000 0.206 330 K C 1.859 178.345 176.600 -0.189 0.000 1.050 330 K CA 0.891 57.100 56.287 -0.130 0.000 0.935 330 K CB -0.363 32.088 32.500 -0.082 0.000 0.715 330 K HN -0.015 nan 8.250 nan 0.000 0.439 331 V N 0.157 119.917 119.914 -0.256 0.000 2.287 331 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 331 V C 2.256 177.997 176.094 -0.588 0.000 1.053 331 V CA 1.914 64.007 62.300 -0.345 0.000 1.027 331 V CB -0.411 31.183 31.823 -0.383 0.000 0.646 331 V HN 0.165 nan 8.190 nan 0.000 0.447 332 V N 0.097 119.529 119.914 -0.804 0.000 2.392 332 V HA -0.264 3.855 4.120 -0.002 0.000 0.249 332 V C 2.604 178.482 176.094 -0.361 0.000 1.059 332 V CA 2.027 63.734 62.300 -0.989 0.000 1.051 332 V CB -1.035 30.289 31.823 -0.830 0.000 0.658 332 V HN 0.579 nan 8.190 nan 0.000 0.455 333 A N 0.088 122.767 122.820 -0.234 0.000 1.897 333 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 333 A C 2.093 179.656 177.584 -0.034 0.000 1.181 333 A CA 1.979 53.959 52.037 -0.096 0.000 0.620 333 A CB -0.242 18.710 19.000 -0.081 0.000 0.821 333 A HN 0.793 nan 8.150 nan 0.000 0.443 334 V N -3.956 115.932 119.914 -0.044 0.000 3.477 334 V HA 0.421 4.540 4.120 -0.002 0.000 0.297 334 V C -0.047 176.078 176.094 0.052 0.000 1.433 334 V CA -0.573 61.732 62.300 0.008 0.000 1.052 334 V CB -0.067 31.753 31.823 -0.005 0.000 0.895 334 V HN 0.190 nan 8.190 nan 0.000 0.438 335 I N 1.782 122.407 120.570 0.091 0.000 2.493 335 I HA 0.607 4.776 4.170 -0.002 0.000 0.298 335 I C -2.679 173.658 176.117 0.367 0.000 0.998 335 I CA -2.615 58.804 61.300 0.199 0.000 1.137 335 I CB 1.351 39.486 38.000 0.225 0.000 1.310 335 I HN 0.040 nan 8.210 nan 0.000 0.445 336 P HA 0.068 nan 4.420 nan 0.000 0.268 336 P C 0.922 178.228 177.300 0.010 0.000 1.205 336 P CA -0.366 62.821 63.100 0.145 0.000 0.771 336 P CB 0.794 32.530 31.700 0.060 0.000 0.858 337 L N 3.911 125.005 121.223 -0.216 0.000 2.081 337 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 337 L C 2.028 178.456 176.870 -0.737 0.000 1.080 337 L CA 2.135 56.442 54.840 -0.889 0.000 0.754 337 L CB -1.061 40.604 42.059 -0.657 0.000 0.893 337 L HN 0.198 nan 8.230 nan 0.000 0.433 338 K N 0.238 120.444 120.400 -0.325 0.000 2.160 338 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 338 K C 1.808 178.343 176.600 -0.109 0.000 1.047 338 K CA 1.862 58.037 56.287 -0.186 0.000 0.930 338 K CB -0.483 31.965 32.500 -0.087 0.000 0.720 338 K HN 0.578 nan 8.250 nan 0.000 0.450 339 N N -0.286 118.379 118.700 -0.058 0.000 2.354 339 N HA -0.090 4.649 4.740 -0.002 0.000 0.179 339 N C 0.651 176.313 175.510 0.254 0.000 1.021 339 N CA 1.328 54.452 53.050 0.123 0.000 0.887 339 N CB 0.018 38.614 38.487 0.181 0.000 0.974 339 N HN 0.549 nan 8.380 nan 0.000 0.437 340 W N 0.602 121.901 121.300 -0.002 0.000 2.599 340 W HA 0.443 5.102 4.660 -0.002 0.000 0.396 340 W C 0.668 177.005 176.519 -0.303 0.000 0.944 340 W CA -0.458 56.736 57.345 -0.252 0.000 2.042 340 W CB -0.709 28.590 29.460 -0.269 0.000 1.184 340 W HN -0.061 nan 8.180 nan 0.000 0.604 341 E N 1.396 121.441 120.200 -0.257 0.000 2.153 341 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 341 E C 1.877 178.460 176.600 -0.029 0.000 0.988 341 E CA 2.054 58.323 56.400 -0.217 0.000 0.811 341 E CB -0.446 29.163 29.700 -0.152 0.000 0.746 341 E HN 0.358 nan 8.360 nan 0.000 0.466 342 F N -0.477 119.508 119.950 0.057 0.000 2.333 342 F HA -0.075 4.451 4.527 -0.003 0.000 0.300 342 F C 1.698 177.598 175.800 0.166 0.000 1.083 342 F CA 0.679 58.739 58.000 0.101 0.000 1.395 342 F CB -0.362 38.686 39.000 0.080 0.000 1.056 342 F HN -0.061 nan 8.300 nan 0.000 0.529 343 I N 0.123 120.355 120.570 -0.562 0.000 2.406 343 I HA -0.172 3.997 4.170 -0.002 0.000 0.249 343 I C 2.392 178.548 176.117 0.065 0.000 1.122 343 I CA 0.713 61.843 61.300 -0.282 0.000 1.431 343 I CB -0.551 37.239 38.000 -0.350 0.000 1.087 343 I HN 0.078 nan 8.210 nan 0.000 0.424 344 V N 1.130 121.097 119.914 0.088 0.000 2.287 344 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 344 V C 2.086 178.249 176.094 0.115 0.000 1.053 344 V CA 2.083 64.449 62.300 0.110 0.000 1.027 344 V CB -0.639 31.209 31.823 0.041 0.000 0.646 344 V HN 0.407 nan 8.190 nan 0.000 0.447 345 D N -0.853 119.621 120.400 0.123 0.000 2.144 345 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 345 D C 1.889 178.306 176.300 0.195 0.000 0.978 345 D CA 1.151 55.230 54.000 0.132 0.000 0.833 345 D CB -0.254 40.625 40.800 0.132 0.000 0.961 345 D HN 0.478 nan 8.370 nan 0.000 0.470 346 F N 1.489 121.518 119.950 0.132 0.000 2.102 346 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 346 F C 2.199 178.132 175.800 0.221 0.000 1.105 346 F CA 1.135 59.252 58.000 0.195 0.000 1.239 346 F CB -0.113 38.969 39.000 0.137 0.000 0.991 346 F HN -0.234 nan 8.300 nan 0.000 0.474 347 V N 0.351 120.477 119.914 0.352 0.000 2.515 347 V HA -0.232 3.886 4.120 -0.002 0.000 0.250 347 V C 2.587 178.739 176.094 0.096 0.000 1.058 347 V CA 1.578 64.012 62.300 0.224 0.000 1.064 347 V CB -1.316 30.617 31.823 0.182 0.000 0.675 347 V HN 0.479 nan 8.190 nan 0.000 0.461 348 A N -0.962 121.900 122.820 0.070 0.000 2.168 348 A HA -0.049 4.270 4.320 -0.002 0.000 0.215 348 A C 1.419 178.985 177.584 -0.030 0.000 1.152 348 A CA 0.779 52.827 52.037 0.019 0.000 0.716 348 A CB -0.629 18.383 19.000 0.019 0.000 0.794 348 A HN 0.459 nan 8.150 nan 0.000 0.465 349 T N 2.366 116.878 114.554 -0.069 0.000 2.829 349 T HA 0.189 4.538 4.350 -0.002 0.000 0.293 349 T C -1.440 173.125 174.700 -0.226 0.000 0.970 349 T CA -0.536 61.440 62.100 -0.206 0.000 1.168 349 T CB 0.895 69.502 68.868 -0.434 0.000 0.911 349 T HN 0.158 nan 8.240 nan 0.000 0.535 350 P HA -0.198 nan 4.420 nan 0.000 0.217 350 P C 1.484 178.706 177.300 -0.129 0.000 1.162 350 P CA 1.019 64.048 63.100 -0.119 0.000 0.901 350 P CB 0.268 31.907 31.700 -0.102 0.000 0.793 351 E N -1.359 118.714 120.200 -0.211 0.000 2.208 351 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 351 E C 1.815 178.375 176.600 -0.067 0.000 0.988 351 E CA 1.395 57.706 56.400 -0.148 0.000 0.828 351 E CB -0.802 28.797 29.700 -0.169 0.000 0.763 351 E HN 0.442 nan 8.360 nan 0.000 0.478 352 H N -0.879 118.104 119.070 -0.145 0.000 2.333 352 H HA -0.042 4.513 4.556 -0.002 0.000 0.302 352 H C 1.976 177.269 175.328 -0.058 0.000 1.075 352 H CA 0.888 56.844 56.048 -0.153 0.000 1.348 352 H CB 0.050 29.567 29.762 -0.410 0.000 1.393 352 H HN 0.137 nan 8.280 nan 0.000 0.509 353 L N 1.306 122.562 121.223 0.054 0.000 2.042 353 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 353 L C 2.504 179.393 176.870 0.031 0.000 1.076 353 L CA 1.502 56.366 54.840 0.039 0.000 0.749 353 L CB -0.413 41.651 42.059 0.009 0.000 0.893 353 L HN 0.097 nan 8.230 nan 0.000 0.432 354 R N -0.981 119.528 120.500 0.016 0.000 2.091 354 R HA -0.199 4.139 4.340 -0.002 0.000 0.238 354 R C 2.267 178.586 176.300 0.031 0.000 1.136 354 R CA 2.057 58.166 56.100 0.015 0.000 0.959 354 R CB -0.218 30.083 30.300 0.002 0.000 0.856 354 R HN 0.575 nan 8.270 nan 0.000 0.437 355 Q N -0.196 119.633 119.800 0.048 0.000 2.083 355 Q HA -0.096 4.242 4.340 -0.002 0.000 0.198 355 Q C 2.201 178.233 176.000 0.054 0.000 0.969 355 Q CA 1.421 57.258 55.803 0.056 0.000 0.838 355 Q CB 0.054 28.838 28.738 0.077 0.000 0.900 355 Q HN 0.413 nan 8.270 nan 0.000 0.436 356 I N -0.362 120.244 120.570 0.061 0.000 2.333 356 I HA -0.242 3.926 4.170 -0.002 0.000 0.246 356 I C 2.031 178.162 176.117 0.024 0.000 1.106 356 I CA 0.538 61.866 61.300 0.046 0.000 1.411 356 I CB -0.055 37.985 38.000 0.067 0.000 1.082 356 I HN 0.237 nan 8.210 nan 0.000 0.420 357 C N 0.482 119.800 119.300 0.030 0.000 2.472 357 C HA -0.034 4.425 4.460 -0.002 0.000 0.278 357 C C 2.865 177.885 174.990 0.050 0.000 1.447 357 C CA 1.045 60.079 59.018 0.027 0.000 1.773 357 C CB -1.364 26.389 27.740 0.022 0.000 1.793 357 C HN 0.607 nan 8.230 nan 0.000 0.544 358 S N -0.730 115.003 115.700 0.056 0.000 2.593 358 S HA 0.025 4.494 4.470 -0.002 0.000 0.217 358 S C -0.160 174.541 174.600 0.169 0.000 0.966 358 S CA 0.084 58.337 58.200 0.088 0.000 0.914 358 S CB -0.233 62.997 63.200 0.051 0.000 0.776 358 S HN 0.656 nan 8.310 nan 0.000 0.523 359 D N 0.991 121.431 120.400 0.066 0.000 2.185 359 D HA 0.336 4.974 4.640 -0.002 0.000 0.247 359 D C 0.895 176.959 176.300 -0.393 0.000 1.027 359 D CA -0.715 53.238 54.000 -0.080 0.000 0.861 359 D CB 1.572 42.337 40.800 -0.058 0.000 1.202 359 D HN 0.044 nan 8.370 nan 0.000 0.453 360 K N 2.126 121.965 120.400 -0.935 0.000 2.032 360 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 360 K C 0.804 176.868 176.600 -0.893 0.000 1.048 360 K CA 1.623 57.063 56.287 -1.411 0.000 0.927 360 K CB -0.111 31.441 32.500 -1.579 0.000 0.712 360 K HN 0.556 nan 8.250 nan 0.000 0.441 361 Y N -0.339 119.754 120.300 -0.345 0.000 2.397 361 Y HA 0.196 4.745 4.550 -0.002 0.000 0.292 361 Y C 2.451 178.216 175.900 -0.225 0.000 1.115 361 Y CA 0.680 58.619 58.100 -0.268 0.000 1.208 361 Y CB -0.658 37.662 38.460 -0.234 0.000 1.046 361 Y HN 0.205 nan 8.280 nan 0.000 0.552 362 G N -0.666 108.092 108.800 -0.070 0.000 2.442 362 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 362 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 362 G C 1.675 176.528 174.900 -0.078 0.000 1.141 362 G CA 1.394 46.458 45.100 -0.059 0.000 0.763 362 G HN 0.452 nan 8.290 nan 0.000 0.554 363 C N 0.333 119.566 119.300 -0.112 0.000 2.429 363 C HA 0.013 4.471 4.460 -0.002 0.000 0.277 363 C C 2.969 177.893 174.990 -0.110 0.000 1.262 363 C CA 0.637 59.600 59.018 -0.090 0.000 1.733 363 C CB -0.638 27.053 27.740 -0.082 0.000 2.010 363 C HN 0.370 nan 8.230 nan 0.000 0.483 364 R N 0.655 121.067 120.500 -0.145 0.000 2.105 364 R HA -0.081 4.258 4.340 -0.002 0.000 0.239 364 R C 2.041 178.254 176.300 -0.144 0.000 1.135 364 R CA 1.009 57.021 56.100 -0.147 0.000 0.967 364 R CB -1.388 28.821 30.300 -0.151 0.000 0.861 364 R HN 0.451 nan 8.270 nan 0.000 0.442 365 V N 0.615 120.447 119.914 -0.138 0.000 2.307 365 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 365 V C 2.549 178.576 176.094 -0.111 0.000 1.045 365 V CA 1.431 63.646 62.300 -0.141 0.000 1.024 365 V CB -0.406 31.340 31.823 -0.129 0.000 0.651 365 V HN 0.012 nan 8.190 nan 0.000 0.449 366 V N -0.223 119.644 119.914 -0.079 0.000 2.358 366 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 366 V C 2.463 178.513 176.094 -0.074 0.000 1.047 366 V CA 2.171 64.439 62.300 -0.053 0.000 1.035 366 V CB -0.669 31.137 31.823 -0.028 0.000 0.658 366 V HN 0.585 nan 8.190 nan 0.000 0.452 367 Q N 0.413 120.152 119.800 -0.101 0.000 2.077 367 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 367 Q C 2.346 178.248 176.000 -0.162 0.000 0.989 367 Q CA 2.864 58.577 55.803 -0.149 0.000 0.853 367 Q CB -0.913 27.729 28.738 -0.161 0.000 0.907 367 Q HN 0.576 nan 8.270 nan 0.000 0.418 368 T N -0.784 113.686 114.554 -0.141 0.000 2.821 368 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 368 T C 1.763 176.401 174.700 -0.104 0.000 1.046 368 T CA 1.265 63.285 62.100 -0.133 0.000 1.139 368 T CB -0.259 68.521 68.868 -0.146 0.000 0.871 368 T HN 0.368 nan 8.240 nan 0.000 0.454 369 I N 0.461 120.975 120.570 -0.093 0.000 2.163 369 I HA -0.134 4.035 4.170 -0.002 0.000 0.243 369 I C 2.356 178.496 176.117 0.038 0.000 1.085 369 I CA 1.396 62.692 61.300 -0.006 0.000 1.347 369 I CB -0.331 37.686 38.000 0.029 0.000 1.044 369 I HN 0.296 nan 8.210 nan 0.000 0.408 370 I N 0.601 121.162 120.570 -0.016 0.000 2.208 370 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 370 I C 2.443 178.567 176.117 0.011 0.000 1.097 370 I CA 1.656 62.949 61.300 -0.013 0.000 1.363 370 I CB -0.361 37.616 38.000 -0.038 0.000 1.051 370 I HN 0.272 nan 8.210 nan 0.000 0.413 371 E N 0.373 120.556 120.200 -0.028 0.000 2.106 371 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 371 E C 2.047 178.674 176.600 0.045 0.000 0.984 371 E CA 0.931 57.336 56.400 0.008 0.000 0.806 371 E CB -0.065 29.606 29.700 -0.049 0.000 0.750 371 E HN 0.185 nan 8.360 nan 0.000 0.458 372 K N 1.389 121.821 120.400 0.054 0.000 2.097 372 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 372 K C 1.622 178.297 176.600 0.125 0.000 1.049 372 K CA 1.039 57.392 56.287 0.110 0.000 0.933 372 K CB -0.135 32.471 32.500 0.177 0.000 0.717 372 K HN 0.092 nan 8.250 nan 0.000 0.442 373 L N 0.816 122.106 121.223 0.110 0.000 2.599 373 L HA 0.081 4.419 4.340 -0.002 0.000 0.230 373 L C 0.035 176.934 176.870 0.048 0.000 1.141 373 L CA 0.019 54.901 54.840 0.070 0.000 0.877 373 L CB -0.215 41.873 42.059 0.047 0.000 1.009 373 L HN 0.005 nan 8.230 nan 0.000 0.447 374 T N 0.728 115.319 114.554 0.061 0.000 2.845 374 T HA 0.384 4.733 4.350 -0.002 0.000 0.288 374 T C 0.608 175.345 174.700 0.061 0.000 0.980 374 T CA -0.446 61.694 62.100 0.066 0.000 1.071 374 T CB 1.834 70.754 68.868 0.088 0.000 0.941 374 T HN 0.180 nan 8.240 nan 0.000 0.487 375 A N 3.742 126.598 122.820 0.060 0.000 3.037 375 A HA 0.371 4.690 4.320 -0.002 0.000 0.272 375 A C 0.421 178.034 177.584 0.049 0.000 1.723 375 A CA -0.749 51.319 52.037 0.050 0.000 1.413 375 A CB -0.933 18.096 19.000 0.048 0.000 1.112 375 A HN 0.851 nan 8.150 nan 0.000 0.606 376 D N -0.613 119.817 120.400 0.049 0.000 2.549 376 D HA 0.309 4.948 4.640 -0.002 0.000 0.270 376 D C 1.302 177.626 176.300 0.040 0.000 1.181 376 D CA 0.022 54.050 54.000 0.046 0.000 1.070 376 D CB 0.052 40.884 40.800 0.052 0.000 1.154 376 D HN 0.165 nan 8.370 nan 0.000 0.602 377 S N -1.081 114.641 115.700 0.037 0.000 2.469 377 S HA -0.215 4.253 4.470 -0.002 0.000 0.238 377 S C 1.617 176.236 174.600 0.032 0.000 0.998 377 S CA 0.677 58.896 58.200 0.032 0.000 0.957 377 S CB -0.491 62.727 63.200 0.030 0.000 0.764 377 S HN 0.405 nan 8.310 nan 0.000 0.514 378 M N 1.867 121.489 119.600 0.036 0.000 2.619 378 M HA 0.281 4.759 4.480 -0.002 0.000 0.251 378 M C 0.757 177.079 176.300 0.037 0.000 1.106 378 M CA 0.705 56.026 55.300 0.035 0.000 1.086 378 M CB -0.946 31.677 32.600 0.038 0.000 1.465 378 M HN 0.388 nan 8.290 nan 0.000 0.506 379 N N -1.414 117.308 118.700 0.037 0.000 2.204 379 N HA 0.089 4.827 4.740 -0.002 0.000 0.219 379 N C 1.156 176.684 175.510 0.030 0.000 1.151 379 N CA -0.007 53.065 53.050 0.037 0.000 0.867 379 N CB 0.689 39.200 38.487 0.041 0.000 1.043 379 N HN 0.247 nan 8.380 nan 0.000 0.516 380 V N -1.086 118.845 119.914 0.028 0.000 3.078 380 V HA -0.122 3.997 4.120 -0.002 0.000 0.265 380 V C 1.624 177.731 176.094 0.021 0.000 1.122 380 V CA 1.419 63.733 62.300 0.024 0.000 1.141 380 V CB -0.505 31.332 31.823 0.023 0.000 0.735 380 V HN 0.322 nan 8.190 nan 0.000 0.498 381 D N 0.399 120.813 120.400 0.023 0.000 2.355 381 D HA -0.001 4.637 4.640 -0.002 0.000 0.218 381 D C 0.821 177.132 176.300 0.019 0.000 1.004 381 D CA -0.026 53.986 54.000 0.021 0.000 0.880 381 D CB -0.111 40.702 40.800 0.022 0.000 0.911 381 D HN 0.487 nan 8.370 nan 0.000 0.528 382 L N 2.114 123.349 121.223 0.020 0.000 2.426 382 L HA 0.118 4.456 4.340 -0.002 0.000 0.271 382 L C 1.231 178.108 176.870 0.011 0.000 1.169 382 L CA -0.423 54.426 54.840 0.016 0.000 0.836 382 L CB 0.946 43.014 42.059 0.015 0.000 1.112 382 L HN 0.010 nan 8.230 nan 0.000 0.465 383 T N -1.436 113.122 114.554 0.008 0.000 2.802 383 T HA 0.019 4.367 4.350 -0.002 0.000 0.305 383 T C 1.292 175.994 174.700 0.004 0.000 1.053 383 T CA -0.234 61.870 62.100 0.005 0.000 1.058 383 T CB 0.991 69.861 68.868 0.003 0.000 0.988 383 T HN 0.754 nan 8.240 nan 0.000 0.539 384 S N 1.109 116.811 115.700 0.003 0.000 2.383 384 S HA -0.062 4.406 4.470 -0.002 0.000 0.227 384 S C 2.429 177.029 174.600 -0.001 0.000 1.026 384 S CA 0.559 58.760 58.200 0.003 0.000 0.981 384 S CB -1.181 62.022 63.200 0.004 0.000 0.818 384 S HN 1.033 nan 8.310 nan 0.000 0.472 385 A N 2.256 125.074 122.820 -0.004 0.000 1.908 385 A HA 0.200 4.519 4.320 -0.002 0.000 0.218 385 A C 2.525 180.100 177.584 -0.015 0.000 1.181 385 A CA 1.914 53.946 52.037 -0.008 0.000 0.627 385 A CB -1.456 17.539 19.000 -0.008 0.000 0.818 385 A HN 0.872 nan 8.150 nan 0.000 0.445 386 A N -1.429 121.383 122.820 -0.014 0.000 1.968 386 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 386 A C 2.117 179.688 177.584 -0.021 0.000 1.169 386 A CA 1.425 53.449 52.037 -0.022 0.000 0.638 386 A CB -0.390 18.602 19.000 -0.014 0.000 0.812 386 A HN 0.515 nan 8.150 nan 0.000 0.446 387 Q N -0.239 119.556 119.800 -0.008 0.000 2.084 387 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 387 Q C 1.940 177.937 176.000 -0.006 0.000 0.978 387 Q CA 1.775 57.577 55.803 -0.002 0.000 0.844 387 Q CB -0.542 28.201 28.738 0.007 0.000 0.898 387 Q HN 0.793 nan 8.270 nan 0.000 0.426 388 N N 0.637 119.333 118.700 -0.008 0.000 2.069 388 N HA -0.175 4.563 4.740 -0.002 0.000 0.191 388 N C 1.704 177.201 175.510 -0.021 0.000 1.031 388 N CA 0.806 53.851 53.050 -0.009 0.000 0.852 388 N CB -0.250 38.232 38.487 -0.008 0.000 1.018 388 N HN 0.095 nan 8.380 nan 0.000 0.423 389 L N 1.342 122.543 121.223 -0.036 0.000 2.012 389 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 389 L C 2.435 179.259 176.870 -0.075 0.000 1.073 389 L CA 1.648 56.451 54.840 -0.062 0.000 0.748 389 L CB -0.781 41.228 42.059 -0.084 0.000 0.891 389 L HN 0.204 nan 8.230 nan 0.000 0.431 390 R N -0.787 119.674 120.500 -0.065 0.000 2.091 390 R HA -0.244 4.095 4.340 -0.002 0.000 0.238 390 R C 2.232 178.514 176.300 -0.031 0.000 1.136 390 R CA 1.817 57.882 56.100 -0.058 0.000 0.959 390 R CB -0.211 30.074 30.300 -0.025 0.000 0.856 390 R HN 0.391 nan 8.270 nan 0.000 0.437 391 E N 0.557 120.752 120.200 -0.008 0.000 2.051 391 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 391 E C 2.036 178.644 176.600 0.014 0.000 0.991 391 E CA 1.541 57.952 56.400 0.018 0.000 0.799 391 E CB -0.041 29.675 29.700 0.027 0.000 0.748 391 E HN 0.272 nan 8.360 nan 0.000 0.449 392 R N -0.323 120.174 120.500 -0.005 0.000 2.083 392 R HA -0.100 4.238 4.340 -0.002 0.000 0.237 392 R C 2.348 178.637 176.300 -0.018 0.000 1.137 392 R CA 1.406 57.502 56.100 -0.006 0.000 0.951 392 R CB -0.461 29.829 30.300 -0.017 0.000 0.851 392 R HN 0.226 nan 8.270 nan 0.000 0.434 393 A N 0.991 123.783 122.820 -0.046 0.000 1.902 393 A HA -0.159 4.159 4.320 -0.002 0.000 0.217 393 A C 2.067 179.627 177.584 -0.041 0.000 1.181 393 A CA 1.086 53.088 52.037 -0.059 0.000 0.623 393 A CB -0.481 18.446 19.000 -0.123 0.000 0.818 393 A HN 0.258 nan 8.150 nan 0.000 0.443 394 L N -0.164 121.037 121.223 -0.037 0.000 2.017 394 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 394 L C 2.481 179.301 176.870 -0.082 0.000 1.073 394 L CA 2.429 57.231 54.840 -0.063 0.000 0.745 394 L CB -0.732 41.303 42.059 -0.040 0.000 0.894 394 L HN 0.508 nan 8.230 nan 0.000 0.432 395 Q N -0.854 118.950 119.800 0.006 0.000 2.084 395 Q HA -0.202 4.136 4.340 -0.002 0.000 0.202 395 Q C 2.296 178.310 176.000 0.024 0.000 0.978 395 Q CA 1.883 57.725 55.803 0.065 0.000 0.844 395 Q CB -0.166 28.632 28.738 0.100 0.000 0.898 395 Q HN 0.532 nan 8.270 nan 0.000 0.426 396 R N 0.079 120.583 120.500 0.005 0.000 2.081 396 R HA -0.140 4.198 4.340 -0.002 0.000 0.235 396 R C 2.291 178.586 176.300 -0.009 0.000 1.131 396 R CA 1.036 57.138 56.100 0.004 0.000 0.960 396 R CB -0.447 29.856 30.300 0.004 0.000 0.856 396 R HN 0.182 nan 8.270 nan 0.000 0.436 397 L N 0.565 121.772 121.223 -0.028 0.000 2.093 397 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 397 L C 2.088 178.919 176.870 -0.065 0.000 1.085 397 L CA 1.694 56.513 54.840 -0.035 0.000 0.755 397 L CB -0.217 41.822 42.059 -0.033 0.000 0.904 397 L HN 0.109 nan 8.230 nan 0.000 0.435 398 M N -1.230 118.293 119.600 -0.129 0.000 2.319 398 M HA -0.083 4.395 4.480 -0.002 0.000 0.265 398 M C 2.070 178.360 176.300 -0.018 0.000 1.068 398 M CA 1.423 56.615 55.300 -0.179 0.000 1.118 398 M CB -1.341 30.907 32.600 -0.587 0.000 1.395 398 M HN 0.273 nan 8.290 nan 0.000 0.435 399 T N 0.346 114.913 114.554 0.022 0.000 2.746 399 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 399 T C 2.109 176.821 174.700 0.020 0.000 1.039 399 T CA 1.790 63.918 62.100 0.046 0.000 1.142 399 T CB -0.169 68.723 68.868 0.040 0.000 0.866 399 T HN 0.335 nan 8.240 nan 0.000 0.444 400 S N 0.697 116.398 115.700 0.001 0.000 2.383 400 S HA -0.050 4.418 4.470 -0.002 0.000 0.227 400 S C 2.323 176.921 174.600 -0.004 0.000 1.026 400 S CA 0.624 58.820 58.200 -0.006 0.000 0.981 400 S CB -0.417 62.776 63.200 -0.012 0.000 0.818 400 S HN 0.262 nan 8.310 nan 0.000 0.472 401 V N 2.268 122.178 119.914 -0.007 0.000 2.307 401 V HA -0.177 3.941 4.120 -0.002 0.000 0.245 401 V C 2.877 178.978 176.094 0.012 0.000 1.045 401 V CA 2.126 64.424 62.300 -0.003 0.000 1.024 401 V CB -1.440 30.372 31.823 -0.018 0.000 0.651 401 V HN 0.745 nan 8.190 nan 0.000 0.449 402 T N -1.709 112.862 114.554 0.027 0.000 2.867 402 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 402 T C 1.674 176.390 174.700 0.026 0.000 1.057 402 T CA 1.442 63.567 62.100 0.043 0.000 1.136 402 T CB -0.508 68.408 68.868 0.081 0.000 0.874 402 T HN 0.382 nan 8.240 nan 0.000 0.466 403 N N 1.778 120.490 118.700 0.019 0.000 2.364 403 N HA 0.001 4.740 4.740 -0.002 0.000 0.183 403 N C 1.436 176.948 175.510 0.004 0.000 1.022 403 N CA 0.770 53.826 53.050 0.009 0.000 0.883 403 N CB -0.189 38.300 38.487 0.003 0.000 0.965 403 N HN 0.566 nan 8.380 nan 0.000 0.438 404 R N -0.674 119.828 120.500 0.004 0.000 2.586 404 R HA 0.227 4.566 4.340 -0.002 0.000 0.336 404 R C 1.192 177.495 176.300 0.005 0.000 1.060 404 R CA -0.210 55.891 56.100 0.001 0.000 1.079 404 R CB -0.275 30.023 30.300 -0.002 0.000 1.317 404 R HN 0.123 nan 8.270 nan 0.000 0.568 405 C N 1.211 120.516 119.300 0.009 0.000 2.401 405 C HA -0.199 4.259 4.460 -0.002 0.000 0.276 405 C C 2.697 177.692 174.990 0.008 0.000 1.233 405 C CA 1.639 60.663 59.018 0.011 0.000 1.753 405 C CB -0.246 27.503 27.740 0.014 0.000 2.029 405 C HN 0.526 nan 8.230 nan 0.000 0.478 406 Q N 1.100 120.904 119.800 0.006 0.000 2.030 406 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 406 Q C 2.162 178.166 176.000 0.008 0.000 0.986 406 Q CA 2.661 58.469 55.803 0.007 0.000 0.843 406 Q CB -0.660 28.081 28.738 0.006 0.000 0.904 406 Q HN 0.812 nan 8.270 nan 0.000 0.420 407 E N -0.546 119.658 120.200 0.005 0.000 2.058 407 E HA -0.203 4.145 4.350 -0.002 0.000 0.194 407 E C 1.947 178.546 176.600 -0.002 0.000 0.997 407 E CA 1.459 57.861 56.400 0.003 0.000 0.801 407 E CB -0.200 29.501 29.700 0.000 0.000 0.746 407 E HN 0.503 nan 8.360 nan 0.000 0.450 408 L N 0.292 121.515 121.223 -0.000 0.000 2.056 408 L HA -0.087 4.251 4.340 -0.002 0.000 0.207 408 L C 2.778 179.646 176.870 -0.004 0.000 1.078 408 L CA 0.955 55.794 54.840 -0.002 0.000 0.749 408 L CB -0.577 41.486 42.059 0.007 0.000 0.901 408 L HN 0.192 nan 8.230 nan 0.000 0.433 409 A N 0.359 123.182 122.820 0.005 0.000 1.972 409 A HA -0.192 4.126 4.320 -0.002 0.000 0.219 409 A C 2.305 179.903 177.584 0.024 0.000 1.169 409 A CA 2.211 54.254 52.037 0.009 0.000 0.635 409 A CB -0.862 18.144 19.000 0.011 0.000 0.810 409 A HN 0.538 nan 8.150 nan 0.000 0.446 410 T N -2.728 111.844 114.554 0.030 0.000 3.107 410 T HA 0.119 4.467 4.350 -0.002 0.000 0.249 410 T C 0.518 175.264 174.700 0.078 0.000 1.096 410 T CA 0.233 62.379 62.100 0.077 0.000 1.012 410 T CB -0.585 68.321 68.868 0.064 0.000 0.977 410 T HN 0.409 nan 8.240 nan 0.000 0.527 411 N N 1.848 120.515 118.700 -0.056 0.000 2.524 411 N HA 0.116 4.855 4.740 -0.002 0.000 0.283 411 N C 1.315 176.456 175.510 -0.614 0.000 1.142 411 N CA -0.425 52.485 53.050 -0.233 0.000 0.984 411 N CB 1.139 39.535 38.487 -0.153 0.000 1.155 411 N HN 0.421 nan 8.380 nan 0.000 0.467 412 E N 1.468 120.958 120.200 -1.183 0.000 2.160 412 E HA -0.279 4.070 4.350 -0.002 0.000 0.195 412 E C 0.310 176.350 176.600 -0.935 0.000 0.991 412 E CA 1.550 56.789 56.400 -1.935 0.000 0.810 412 E CB -0.269 28.399 29.700 -1.720 0.000 0.742 412 E HN 0.706 nan 8.360 nan 0.000 0.466 413 Y N 0.236 120.348 120.300 -0.312 0.000 2.539 413 Y HA 0.429 4.978 4.550 -0.002 0.000 0.284 413 Y C 2.456 178.361 175.900 0.009 0.000 1.134 413 Y CA 0.128 58.162 58.100 -0.109 0.000 1.251 413 Y CB -0.359 38.004 38.460 -0.161 0.000 1.260 413 Y HN 0.140 nan 8.280 nan 0.000 0.528 414 A N 0.888 123.753 122.820 0.075 0.000 2.167 414 A HA -0.106 4.212 4.320 -0.002 0.000 0.214 414 A C 1.768 179.380 177.584 0.046 0.000 1.151 414 A CA 1.125 53.201 52.037 0.065 0.000 0.735 414 A CB -1.194 17.822 19.000 0.027 0.000 0.802 414 A HN 0.672 nan 8.150 nan 0.000 0.467 415 N N -1.236 117.457 118.700 -0.013 0.000 2.205 415 N HA -0.257 4.482 4.740 -0.002 0.000 0.186 415 N C 1.268 176.731 175.510 -0.078 0.000 1.015 415 N CA 1.929 54.941 53.050 -0.064 0.000 0.862 415 N CB -0.781 37.636 38.487 -0.116 0.000 0.986 415 N HN 0.523 nan 8.380 nan 0.000 0.429 416 Y N 0.397 120.689 120.300 -0.014 0.000 2.293 416 Y HA 0.047 4.596 4.550 -0.002 0.000 0.291 416 Y C 2.067 177.982 175.900 0.026 0.000 1.137 416 Y CA 0.833 58.932 58.100 -0.001 0.000 1.202 416 Y CB -0.127 38.319 38.460 -0.023 0.000 0.990 416 Y HN 0.115 nan 8.280 nan 0.000 0.537 417 I N -0.766 119.901 120.570 0.160 0.000 2.202 417 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 417 I C 1.900 178.082 176.117 0.108 0.000 1.091 417 I CA 0.821 62.185 61.300 0.108 0.000 1.368 417 I CB -0.318 37.715 38.000 0.055 0.000 1.058 417 I HN 0.174 nan 8.210 nan 0.000 0.410 418 I N 0.659 121.269 120.570 0.067 0.000 2.226 418 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 418 I C 2.554 178.696 176.117 0.042 0.000 1.100 418 I CA 1.660 62.987 61.300 0.046 0.000 1.374 418 I CB -1.383 36.631 38.000 0.024 0.000 1.057 418 I HN 0.395 nan 8.210 nan 0.000 0.413 419 Q N -0.547 119.278 119.800 0.040 0.000 2.061 419 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 419 Q C 2.345 178.364 176.000 0.032 0.000 0.984 419 Q CA 1.581 57.402 55.803 0.030 0.000 0.846 419 Q CB -0.412 28.336 28.738 0.017 0.000 0.902 419 Q HN 0.588 nan 8.270 nan 0.000 0.421 420 H N 0.879 119.953 119.070 0.005 0.000 2.319 420 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 420 H C 1.966 177.275 175.328 -0.032 0.000 1.092 420 H CA 1.649 57.692 56.048 -0.009 0.000 1.302 420 H CB -0.057 29.711 29.762 0.011 0.000 1.373 420 H HN 0.224 nan 8.280 nan 0.000 0.497 421 I N 0.310 120.889 120.570 0.014 0.000 2.226 421 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 421 I C 2.781 178.841 176.117 -0.094 0.000 1.100 421 I CA 0.983 62.266 61.300 -0.029 0.000 1.374 421 I CB -0.226 37.808 38.000 0.057 0.000 1.057 421 I HN 0.082 nan 8.210 nan 0.000 0.413 422 V N 0.064 119.932 119.914 -0.076 0.000 2.490 422 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 422 V C 2.376 178.330 176.094 -0.234 0.000 1.061 422 V CA 2.046 64.296 62.300 -0.083 0.000 1.064 422 V CB -0.485 31.323 31.823 -0.025 0.000 0.670 422 V HN 0.378 nan 8.190 nan 0.000 0.461 423 S N -0.376 115.091 115.700 -0.389 0.000 2.461 423 S HA -0.010 4.459 4.470 -0.002 0.000 0.228 423 S C 1.099 175.337 174.600 -0.604 0.000 1.005 423 S CA 0.276 57.989 58.200 -0.812 0.000 0.942 423 S CB -0.294 62.608 63.200 -0.496 0.000 0.776 423 S HN 0.580 nan 8.310 nan 0.000 0.514 424 N N 1.972 120.426 118.700 -0.410 0.000 2.420 424 N HA 0.124 4.863 4.740 -0.002 0.000 0.249 424 N C -0.127 175.302 175.510 -0.135 0.000 1.033 424 N CA -0.168 52.707 53.050 -0.292 0.000 0.944 424 N CB 0.894 39.136 38.487 -0.407 0.000 1.113 424 N HN -0.083 nan 8.380 nan 0.000 0.502 425 D N 1.656 122.015 120.400 -0.068 0.000 2.182 425 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 425 D C 0.371 176.676 176.300 0.007 0.000 0.986 425 D CA 1.219 55.215 54.000 -0.007 0.000 0.847 425 D CB 0.284 41.098 40.800 0.023 0.000 0.942 425 D HN 0.598 nan 8.370 nan 0.000 0.467 426 D N -0.262 120.141 120.400 0.006 0.000 2.363 426 D HA -0.001 4.637 4.640 -0.002 0.000 0.220 426 D C 1.175 177.514 176.300 0.065 0.000 0.994 426 D CA 0.222 54.243 54.000 0.035 0.000 0.890 426 D CB 0.310 41.134 40.800 0.040 0.000 0.906 426 D HN 0.283 nan 8.370 nan 0.000 0.530 427 L N 0.146 121.403 121.223 0.056 0.000 3.017 427 L HA 0.327 4.665 4.340 -0.002 0.000 0.255 427 L C 1.884 178.829 176.870 0.124 0.000 1.247 427 L CA -0.289 54.638 54.840 0.146 0.000 1.038 427 L CB 0.487 42.612 42.059 0.110 0.000 1.380 427 L HN -0.155 nan 8.230 nan 0.000 0.548 428 A N 0.282 123.132 122.820 0.051 0.000 1.917 428 A HA -0.225 4.093 4.320 -0.002 0.000 0.219 428 A C 2.303 179.872 177.584 -0.026 0.000 1.182 428 A CA 2.318 54.363 52.037 0.013 0.000 0.633 428 A CB -0.535 18.470 19.000 0.007 0.000 0.819 428 A HN 0.261 nan 8.150 nan 0.000 0.448 429 V N -1.484 118.371 119.914 -0.097 0.000 2.515 429 V HA -0.215 3.904 4.120 -0.002 0.000 0.250 429 V C 2.188 178.087 176.094 -0.325 0.000 1.058 429 V CA 2.051 64.202 62.300 -0.249 0.000 1.064 429 V CB -0.697 30.898 31.823 -0.381 0.000 0.675 429 V HN 0.664 nan 8.190 nan 0.000 0.461 430 Y N 0.567 120.864 120.300 -0.006 0.000 2.365 430 Y HA 0.010 4.559 4.550 -0.002 0.000 0.293 430 Y C 2.584 178.476 175.900 -0.014 0.000 1.119 430 Y CA 1.511 59.607 58.100 -0.006 0.000 1.203 430 Y CB -0.538 37.923 38.460 0.002 0.000 1.026 430 Y HN 0.239 nan 8.280 nan 0.000 0.549 431 R N 1.194 121.755 120.500 0.101 0.000 2.091 431 R HA -0.205 4.134 4.340 -0.002 0.000 0.238 431 R C 1.621 177.926 176.300 0.009 0.000 1.136 431 R CA 2.253 58.376 56.100 0.038 0.000 0.959 431 R CB -0.288 30.019 30.300 0.012 0.000 0.856 431 R HN 0.395 nan 8.270 nan 0.000 0.437 432 E N 0.056 120.247 120.200 -0.014 0.000 2.107 432 E HA -0.188 4.160 4.350 -0.002 0.000 0.191 432 E C 2.277 178.858 176.600 -0.031 0.000 0.982 432 E CA 1.070 57.451 56.400 -0.032 0.000 0.809 432 E CB -0.292 29.381 29.700 -0.046 0.000 0.756 432 E HN 0.474 nan 8.360 nan 0.000 0.459 433 C N 1.143 120.426 119.300 -0.028 0.000 2.413 433 C HA -0.158 4.301 4.460 -0.002 0.000 0.276 433 C C 2.582 177.576 174.990 0.007 0.000 1.236 433 C CA 0.647 59.659 59.018 -0.010 0.000 1.735 433 C CB -0.955 26.793 27.740 0.013 0.000 2.031 433 C HN 0.355 nan 8.230 nan 0.000 0.474 434 I N 0.622 121.208 120.570 0.026 0.000 2.163 434 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 434 I C 2.479 178.589 176.117 -0.013 0.000 1.085 434 I CA 2.005 63.315 61.300 0.017 0.000 1.347 434 I CB -0.398 37.618 38.000 0.027 0.000 1.044 434 I HN 0.381 nan 8.210 nan 0.000 0.408 435 I N 0.418 120.972 120.570 -0.027 0.000 2.179 435 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 435 I C 2.485 178.567 176.117 -0.059 0.000 1.088 435 I CA 1.600 62.865 61.300 -0.058 0.000 1.357 435 I CB -0.411 37.545 38.000 -0.073 0.000 1.051 435 I HN 0.258 nan 8.210 nan 0.000 0.409 436 E N 0.935 121.107 120.200 -0.046 0.000 2.031 436 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 436 E C 1.963 178.543 176.600 -0.034 0.000 0.994 436 E CA 1.271 57.645 56.400 -0.043 0.000 0.800 436 E CB -0.018 29.660 29.700 -0.037 0.000 0.752 436 E HN 0.480 nan 8.360 nan 0.000 0.447 437 K N -0.663 119.723 120.400 -0.023 0.000 2.361 437 K HA 0.111 4.429 4.320 -0.002 0.000 0.194 437 K C 1.711 178.304 176.600 -0.012 0.000 1.032 437 K CA 0.167 56.444 56.287 -0.015 0.000 1.048 437 K CB 0.507 33.003 32.500 -0.006 0.000 0.842 437 K HN 0.134 nan 8.250 nan 0.000 0.526 438 C N -0.135 119.157 119.300 -0.015 0.000 2.374 438 C HA 0.264 4.723 4.460 -0.002 0.000 0.412 438 C C 2.039 177.017 174.990 -0.020 0.000 1.421 438 C CA -0.273 58.738 59.018 -0.012 0.000 2.484 438 C CB -0.397 27.340 27.740 -0.004 0.000 2.598 438 C HN 0.315 nan 8.230 nan 0.000 0.584 439 L N 0.301 121.502 121.223 -0.036 0.000 2.202 439 L HA 0.198 4.537 4.340 -0.002 0.000 0.205 439 L C 1.012 177.847 176.870 -0.058 0.000 1.083 439 L CA 0.322 55.131 54.840 -0.051 0.000 0.790 439 L CB -0.632 41.378 42.059 -0.082 0.000 0.942 439 L HN 0.284 nan 8.230 nan 0.000 0.452 440 M N 0.598 120.158 119.600 -0.068 0.000 2.252 440 M HA 0.028 4.506 4.480 -0.002 0.000 0.348 440 M C 0.767 177.038 176.300 -0.048 0.000 1.334 440 M CA 1.002 56.258 55.300 -0.074 0.000 1.071 440 M CB -0.224 32.329 32.600 -0.077 0.000 1.763 440 M HN 0.118 nan 8.290 nan 0.000 0.452 441 R N 1.269 121.740 120.500 -0.048 0.000 3.653 441 R HA -0.250 4.089 4.340 -0.002 0.000 0.485 441 R C -0.120 176.214 176.300 0.056 0.000 0.840 441 R CA 1.661 57.739 56.100 -0.038 0.000 1.409 441 R CB -2.094 28.176 30.300 -0.051 0.000 2.089 441 R HN 0.865 nan 8.270 nan 0.000 0.482 442 N N 0.051 118.785 118.700 0.056 0.000 2.200 442 N HA 0.259 4.997 4.740 -0.002 0.000 0.224 442 N C 1.045 176.594 175.510 0.066 0.000 1.179 442 N CA -0.260 52.834 53.050 0.072 0.000 0.877 442 N CB 0.450 38.953 38.487 0.026 0.000 1.072 442 N HN 0.058 nan 8.380 nan 0.000 0.519 443 L N 0.148 121.426 121.223 0.092 0.000 2.046 443 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 443 L C 2.120 178.995 176.870 0.009 0.000 1.077 443 L CA 0.974 55.843 54.840 0.048 0.000 0.747 443 L CB -0.355 41.736 42.059 0.053 0.000 0.896 443 L HN 0.299 nan 8.230 nan 0.000 0.432 444 L N 0.267 121.470 121.223 -0.034 0.000 1.989 444 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 444 L C 2.843 179.584 176.870 -0.215 0.000 1.071 444 L CA 2.423 57.089 54.840 -0.289 0.000 0.749 444 L CB -0.737 40.787 42.059 -0.891 0.000 0.890 444 L HN 0.399 nan 8.230 nan 0.000 0.431 445 S N -1.146 114.469 115.700 -0.142 0.000 2.368 445 S HA -0.151 4.317 4.470 -0.002 0.000 0.224 445 S C 2.106 176.661 174.600 -0.074 0.000 1.029 445 S CA 1.350 59.487 58.200 -0.105 0.000 0.988 445 S CB -1.027 62.143 63.200 -0.050 0.000 0.838 445 S HN 0.489 nan 8.310 nan 0.000 0.462 446 L N 1.477 122.675 121.223 -0.043 0.000 2.093 446 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 446 L C 2.776 179.627 176.870 -0.032 0.000 1.085 446 L CA 1.228 56.053 54.840 -0.025 0.000 0.755 446 L CB -0.754 41.298 42.059 -0.011 0.000 0.904 446 L HN 0.348 nan 8.230 nan 0.000 0.435 447 S N -0.572 115.101 115.700 -0.045 0.000 2.442 447 S HA -0.190 4.279 4.470 -0.002 0.000 0.236 447 S C 1.625 176.198 174.600 -0.045 0.000 1.007 447 S CA 1.053 59.232 58.200 -0.035 0.000 0.965 447 S CB -0.158 63.014 63.200 -0.046 0.000 0.773 447 S HN 0.511 nan 8.310 nan 0.000 0.504 448 Q N 0.389 120.108 119.800 -0.136 0.000 2.280 448 Q HA 0.161 4.500 4.340 -0.002 0.000 0.201 448 Q C -0.250 175.867 176.000 0.195 0.000 0.890 448 Q CA 0.198 55.878 55.803 -0.205 0.000 0.947 448 Q CB 0.385 28.777 28.738 -0.578 0.000 1.081 448 Q HN 0.471 nan 8.270 nan 0.000 0.502 449 E N 0.898 121.148 120.200 0.082 0.000 2.231 449 E HA 0.064 4.412 4.350 -0.002 0.000 0.277 449 E C 0.148 176.553 176.600 -0.326 0.000 0.999 449 E CA -0.208 56.186 56.400 -0.011 0.000 0.827 449 E CB 1.600 31.279 29.700 -0.036 0.000 1.101 449 E HN 0.037 nan 8.360 nan 0.000 0.393 450 K N 2.090 122.046 120.400 -0.740 0.000 2.063 450 K HA -0.158 4.160 4.320 -0.002 0.000 0.208 450 K C 1.194 177.248 176.600 -0.911 0.000 1.048 450 K CA 1.619 56.982 56.287 -1.540 0.000 0.928 450 K CB 0.032 31.631 32.500 -1.503 0.000 0.713 450 K HN 0.316 nan 8.250 nan 0.000 0.442 451 F N -0.030 119.770 119.950 -0.251 0.000 2.274 451 F HA 0.217 4.743 4.527 -0.002 0.000 0.288 451 F C 2.363 178.115 175.800 -0.080 0.000 1.069 451 F CA 0.600 58.521 58.000 -0.133 0.000 1.343 451 F CB -0.775 38.139 39.000 -0.143 0.000 1.089 451 F HN 0.031 nan 8.300 nan 0.000 0.517 452 A N 0.219 123.072 122.820 0.056 0.000 2.067 452 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 452 A C 2.281 179.856 177.584 -0.015 0.000 1.158 452 A CA 1.531 53.583 52.037 0.025 0.000 0.661 452 A CB -1.141 17.869 19.000 0.017 0.000 0.801 452 A HN 0.392 nan 8.150 nan 0.000 0.452 453 S N -0.277 115.369 115.700 -0.090 0.000 2.400 453 S HA -0.242 4.227 4.470 -0.002 0.000 0.232 453 S C 1.755 176.257 174.600 -0.164 0.000 1.025 453 S CA 1.343 59.466 58.200 -0.128 0.000 0.993 453 S CB -0.923 62.177 63.200 -0.166 0.000 0.808 453 S HN 0.736 nan 8.310 nan 0.000 0.478 454 H N 0.793 119.820 119.070 -0.072 0.000 2.423 454 H HA 0.096 4.651 4.556 -0.002 0.000 0.297 454 H C 2.352 177.660 175.328 -0.034 0.000 1.075 454 H CA 1.475 57.480 56.048 -0.072 0.000 1.342 454 H CB -0.325 29.346 29.762 -0.152 0.000 1.395 454 H HN 0.339 nan 8.280 nan 0.000 0.530 455 V N 0.740 120.697 119.914 0.072 0.000 2.358 455 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 455 V C 2.775 178.895 176.094 0.042 0.000 1.047 455 V CA 1.050 63.375 62.300 0.042 0.000 1.035 455 V CB -0.554 31.280 31.823 0.019 0.000 0.658 455 V HN 0.162 nan 8.190 nan 0.000 0.452 456 V N -0.031 119.906 119.914 0.038 0.000 2.343 456 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 456 V C 2.431 178.624 176.094 0.165 0.000 1.051 456 V CA 2.099 64.432 62.300 0.055 0.000 1.036 456 V CB -0.690 31.177 31.823 0.074 0.000 0.654 456 V HN 0.615 nan 8.190 nan 0.000 0.451 457 E N -0.115 120.181 120.200 0.159 0.000 2.049 457 E HA -0.248 4.101 4.350 -0.002 0.000 0.198 457 E C 2.364 179.084 176.600 0.200 0.000 1.007 457 E CA 1.256 57.770 56.400 0.191 0.000 0.809 457 E CB -0.184 29.581 29.700 0.108 0.000 0.749 457 E HN 0.414 nan 8.360 nan 0.000 0.450 458 K N 0.490 120.990 120.400 0.168 0.000 2.032 458 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 458 K C 2.091 178.825 176.600 0.223 0.000 1.048 458 K CA 1.266 57.688 56.287 0.225 0.000 0.927 458 K CB -0.676 31.914 32.500 0.151 0.000 0.712 458 K HN 0.133 nan 8.250 nan 0.000 0.441 459 A N 0.530 123.408 122.820 0.098 0.000 1.883 459 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 459 A C 2.250 179.813 177.584 -0.034 0.000 1.186 459 A CA 1.419 53.452 52.037 -0.006 0.000 0.624 459 A CB -0.869 18.053 19.000 -0.129 0.000 0.822 459 A HN 0.240 nan 8.150 nan 0.000 0.444 460 F N -0.240 119.709 119.950 -0.001 0.000 2.126 460 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 460 F C 2.139 177.924 175.800 -0.025 0.000 1.096 460 F CA 1.440 59.419 58.000 -0.034 0.000 1.255 460 F CB -0.231 38.737 39.000 -0.052 0.000 0.997 460 F HN 0.110 nan 8.300 nan 0.000 0.479 461 L N -1.423 119.887 121.223 0.146 0.000 2.141 461 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 461 L C 1.732 178.432 176.870 -0.284 0.000 1.094 461 L CA 1.111 55.898 54.840 -0.089 0.000 0.763 461 L CB -0.411 41.531 42.059 -0.196 0.000 0.908 461 L HN 0.282 nan 8.230 nan 0.000 0.437 462 H N -1.424 117.688 119.070 0.070 0.000 2.986 462 H HA 0.345 4.900 4.556 -0.002 0.000 0.267 462 H C 0.835 176.178 175.328 0.024 0.000 1.072 462 H CA 0.150 56.223 56.048 0.042 0.000 1.202 462 H CB 0.409 30.183 29.762 0.021 0.000 1.535 462 H HN 0.183 nan 8.280 nan 0.000 0.522 463 A N 3.258 126.132 122.820 0.091 0.000 2.540 463 A HA 0.211 4.529 4.320 -0.002 0.000 0.239 463 A C -2.016 175.593 177.584 0.041 0.000 1.061 463 A CA -0.796 51.258 52.037 0.029 0.000 0.758 463 A CB -0.124 18.844 19.000 -0.052 0.000 0.991 463 A HN 0.007 nan 8.150 nan 0.000 0.502 464 P HA -0.003 nan 4.420 nan 0.000 0.267 464 P C 1.256 178.554 177.300 -0.003 0.000 1.200 464 P CA -0.543 62.568 63.100 0.018 0.000 0.772 464 P CB 0.370 32.075 31.700 0.009 0.000 0.855 465 L N 1.599 122.800 121.223 -0.037 0.000 2.034 465 L HA -0.235 4.103 4.340 -0.002 0.000 0.217 465 L C 2.035 178.874 176.870 -0.052 0.000 1.077 465 L CA 2.173 56.940 54.840 -0.122 0.000 0.769 465 L CB -1.091 40.643 42.059 -0.542 0.000 0.890 465 L HN 0.494 nan 8.230 nan 0.000 0.435 466 E N -0.392 119.796 120.200 -0.020 0.000 2.072 466 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 466 E C 2.383 178.990 176.600 0.012 0.000 0.985 466 E CA 0.810 57.230 56.400 0.034 0.000 0.801 466 E CB -0.223 29.500 29.700 0.039 0.000 0.750 466 E HN 0.490 nan 8.360 nan 0.000 0.452 467 L N 0.401 121.612 121.223 -0.020 0.000 2.093 467 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 467 L C 2.567 179.378 176.870 -0.099 0.000 1.085 467 L CA 0.445 55.250 54.840 -0.058 0.000 0.755 467 L CB -0.445 41.575 42.059 -0.067 0.000 0.904 467 L HN 0.141 nan 8.230 nan 0.000 0.435 468 L N 0.527 121.701 121.223 -0.083 0.000 2.042 468 L HA -0.184 4.154 4.340 -0.002 0.000 0.210 468 L C 2.614 179.349 176.870 -0.226 0.000 1.076 468 L CA 2.071 56.828 54.840 -0.140 0.000 0.749 468 L CB -0.720 41.312 42.059 -0.044 0.000 0.893 468 L HN 0.150 nan 8.230 nan 0.000 0.432 469 A N -0.874 121.925 122.820 -0.035 0.000 1.933 469 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 469 A C 2.155 179.750 177.584 0.018 0.000 1.175 469 A CA 1.726 53.843 52.037 0.133 0.000 0.628 469 A CB -0.593 18.620 19.000 0.355 0.000 0.814 469 A HN 0.630 nan 8.150 nan 0.000 0.444 470 E N -0.572 119.614 120.200 -0.024 0.000 2.072 470 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 470 E C 2.099 178.630 176.600 -0.115 0.000 0.985 470 E CA 1.361 57.731 56.400 -0.049 0.000 0.801 470 E CB -0.291 29.375 29.700 -0.057 0.000 0.750 470 E HN 0.661 nan 8.360 nan 0.000 0.452 471 M N 0.009 119.489 119.600 -0.199 0.000 2.080 471 M HA -0.185 4.293 4.480 -0.002 0.000 0.260 471 M C 2.412 178.603 176.300 -0.181 0.000 1.068 471 M CA 1.298 56.426 55.300 -0.286 0.000 1.109 471 M CB -0.223 32.020 32.600 -0.596 0.000 1.342 471 M HN 0.155 nan 8.290 nan 0.000 0.405 472 M N 0.089 119.538 119.600 -0.252 0.000 2.086 472 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 472 M C 1.537 177.735 176.300 -0.169 0.000 1.067 472 M CA 1.742 56.809 55.300 -0.388 0.000 1.116 472 M CB -1.332 30.634 32.600 -1.056 0.000 1.348 472 M HN 0.179 nan 8.290 nan 0.000 0.407 473 D N 0.175 120.573 120.400 -0.003 0.000 2.144 473 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 473 D C 1.891 178.217 176.300 0.043 0.000 0.984 473 D CA 1.167 55.245 54.000 0.130 0.000 0.834 473 D CB -0.264 40.606 40.800 0.116 0.000 0.955 473 D HN 0.521 nan 8.370 nan 0.000 0.465 474 E N 0.097 120.271 120.200 -0.044 0.000 2.072 474 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 474 E C 1.900 178.504 176.600 0.007 0.000 0.985 474 E CA 0.710 57.067 56.400 -0.072 0.000 0.801 474 E CB 0.103 29.747 29.700 -0.093 0.000 0.750 474 E HN 0.071 nan 8.360 nan 0.000 0.452 475 I N 0.483 121.014 120.570 -0.065 0.000 2.252 475 I HA -0.197 3.972 4.170 -0.002 0.000 0.245 475 I C 2.010 178.056 176.117 -0.119 0.000 1.102 475 I CA 1.208 62.431 61.300 -0.129 0.000 1.385 475 I CB -1.217 36.553 38.000 -0.383 0.000 1.064 475 I HN 0.166 nan 8.210 nan 0.000 0.414 476 F N 0.492 120.484 119.950 0.070 0.000 2.367 476 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 476 F C 1.391 177.237 175.800 0.077 0.000 1.094 476 F CA 0.966 59.008 58.000 0.071 0.000 1.409 476 F CB -0.300 38.746 39.000 0.077 0.000 1.064 476 F HN 0.119 nan 8.300 nan 0.000 0.528 477 D N -1.792 118.735 120.400 0.211 0.000 2.848 477 D HA 0.168 4.806 4.640 -0.002 0.000 0.303 477 D C 1.534 177.852 176.300 0.031 0.000 1.665 477 D CA 0.460 54.538 54.000 0.131 0.000 0.807 477 D CB -0.348 40.529 40.800 0.128 0.000 1.288 477 D HN 0.101 nan 8.370 nan 0.000 0.441 478 G N -0.595 108.184 108.800 -0.034 0.000 2.838 478 G HA2 0.124 4.083 3.960 -0.002 0.000 0.210 478 G HA3 0.124 4.083 3.960 -0.002 0.000 0.210 478 G C 0.032 174.636 174.900 -0.494 0.000 1.153 478 G CA 0.294 45.212 45.100 -0.304 0.000 0.778 478 G HN 0.179 nan 8.290 nan 0.000 0.539 479 Y N -0.570 119.737 120.300 0.012 0.000 2.462 479 Y HA 0.534 5.082 4.550 -0.002 0.000 0.346 479 Y C 0.118 176.029 175.900 0.018 0.000 0.976 479 Y CA -1.319 56.786 58.100 0.008 0.000 1.044 479 Y CB 1.771 40.232 38.460 0.002 0.000 1.230 479 Y HN -0.190 nan 8.280 nan 0.000 0.455 480 I N 4.923 125.591 120.570 0.163 0.000 2.416 480 I HA 0.216 4.385 4.170 -0.002 0.000 0.288 480 I C -2.018 174.160 176.117 0.102 0.000 1.051 480 I CA -1.721 59.638 61.300 0.099 0.000 1.375 480 I CB 0.449 38.482 38.000 0.055 0.000 1.407 480 I HN 0.373 nan 8.210 nan 0.000 0.516 481 P HA -0.022 nan 4.420 nan 0.000 0.268 481 P C -0.513 176.843 177.300 0.093 0.000 1.208 481 P CA -0.119 63.040 63.100 0.097 0.000 0.777 481 P CB 0.282 32.036 31.700 0.089 0.000 0.875 482 H N 3.682 122.767 119.070 0.025 0.000 3.034 482 H HA -0.002 4.553 4.556 -0.002 0.000 0.324 482 H C -1.053 174.284 175.328 0.015 0.000 1.015 482 H CA -0.784 55.273 56.048 0.015 0.000 1.429 482 H CB 0.477 30.242 29.762 0.005 0.000 1.429 482 H HN 0.313 nan 8.280 nan 0.000 0.585 483 P HA -0.173 nan 4.420 nan 0.000 0.218 483 P C 0.239 177.577 177.300 0.063 0.000 1.148 483 P CA 1.319 64.359 63.100 -0.099 0.000 0.822 483 P CB 0.535 32.120 31.700 -0.191 0.000 0.784 484 D N -1.032 119.546 120.400 0.297 0.000 2.369 484 D HA -0.038 4.600 4.640 -0.002 0.000 0.231 484 D C 1.999 178.417 176.300 0.198 0.000 0.967 484 D CA 1.787 55.947 54.000 0.266 0.000 0.905 484 D CB -0.549 40.424 40.800 0.288 0.000 1.044 484 D HN 0.277 nan 8.370 nan 0.000 0.487 485 T N -2.600 112.087 114.554 0.221 0.000 3.044 485 T HA 0.288 4.636 4.350 -0.002 0.000 0.255 485 T C 1.760 176.487 174.700 0.044 0.000 1.073 485 T CA 0.997 63.101 62.100 0.006 0.000 1.125 485 T CB 0.507 69.259 68.868 -0.193 0.000 0.908 485 T HN 0.214 nan 8.240 nan 0.000 0.480 486 G N 1.651 110.517 108.800 0.111 0.000 2.159 486 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.256 486 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.256 486 G C -0.024 174.921 174.900 0.076 0.000 0.977 486 G CA 0.045 45.196 45.100 0.086 0.000 0.652 486 G HN 0.652 nan 8.290 nan 0.000 0.531 487 K N 1.351 121.793 120.400 0.070 0.000 2.412 487 K HA 0.367 4.686 4.320 -0.002 0.000 0.281 487 K C 0.443 177.091 176.600 0.079 0.000 1.027 487 K CA 0.612 56.930 56.287 0.052 0.000 0.989 487 K CB 0.478 32.980 32.500 0.003 0.000 0.935 487 K HN 0.571 nan 8.250 nan 0.000 0.475 488 D N 1.464 121.907 120.400 0.072 0.000 2.588 488 D HA 0.252 4.891 4.640 -0.002 0.000 0.268 488 D C 0.769 177.093 176.300 0.040 0.000 1.176 488 D CA -0.657 53.389 54.000 0.077 0.000 1.080 488 D CB 0.369 41.230 40.800 0.101 0.000 1.186 488 D HN 0.285 nan 8.370 nan 0.000 0.619 489 A N -0.611 122.229 122.820 0.034 0.000 1.902 489 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 489 A C 1.985 179.540 177.584 -0.048 0.000 1.181 489 A CA 1.358 53.358 52.037 -0.061 0.000 0.623 489 A CB -0.936 18.044 19.000 -0.034 0.000 0.818 489 A HN 0.463 nan 8.150 nan 0.000 0.443 490 L N -0.057 121.170 121.223 0.007 0.000 2.093 490 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 490 L C 1.724 178.605 176.870 0.019 0.000 1.085 490 L CA 2.091 56.931 54.840 0.000 0.000 0.755 490 L CB -0.631 41.471 42.059 0.072 0.000 0.904 490 L HN 0.329 nan 8.230 nan 0.000 0.435 491 D N -0.317 120.124 120.400 0.069 0.000 2.092 491 D HA -0.212 4.426 4.640 -0.002 0.000 0.193 491 D C 2.327 178.714 176.300 0.145 0.000 0.994 491 D CA 1.867 55.951 54.000 0.140 0.000 0.828 491 D CB -0.103 40.763 40.800 0.111 0.000 0.963 491 D HN 0.382 nan 8.370 nan 0.000 0.450 492 I N 0.451 121.050 120.570 0.050 0.000 2.163 492 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 492 I C 2.572 178.698 176.117 0.014 0.000 1.085 492 I CA 1.016 62.330 61.300 0.023 0.000 1.347 492 I CB -0.199 37.768 38.000 -0.055 0.000 1.044 492 I HN -0.013 nan 8.210 nan 0.000 0.408 493 M N -0.560 119.008 119.600 -0.053 0.000 2.132 493 M HA -0.208 4.270 4.480 -0.002 0.000 0.263 493 M C 2.430 178.653 176.300 -0.128 0.000 1.065 493 M CA 1.801 57.047 55.300 -0.090 0.000 1.122 493 M CB -0.279 32.247 32.600 -0.124 0.000 1.365 493 M HN 0.196 nan 8.290 nan 0.000 0.411 494 M N -1.027 118.455 119.600 -0.196 0.000 2.202 494 M HA -0.183 4.295 4.480 -0.002 0.000 0.262 494 M C 0.916 176.808 176.300 -0.680 0.000 1.063 494 M CA 1.683 56.708 55.300 -0.458 0.000 1.097 494 M CB -0.162 32.072 32.600 -0.609 0.000 1.382 494 M HN 0.185 nan 8.290 nan 0.000 0.413 495 F N -2.476 117.331 119.950 -0.239 0.000 2.678 495 F HA 0.168 4.693 4.527 -0.002 0.000 0.305 495 F C 1.030 176.641 175.800 -0.315 0.000 1.090 495 F CA -0.325 57.440 58.000 -0.392 0.000 1.272 495 F CB -0.155 38.617 39.000 -0.380 0.000 1.060 495 F HN 0.073 nan 8.300 nan 0.000 0.576 496 H N 2.124 121.091 119.070 -0.172 0.000 2.562 496 H HA 0.050 4.605 4.556 -0.002 0.000 0.352 496 H C 1.251 176.426 175.328 -0.255 0.000 1.125 496 H CA 0.068 56.006 56.048 -0.184 0.000 1.379 496 H CB 1.252 30.933 29.762 -0.135 0.000 1.464 496 H HN 0.378 nan 8.280 nan 0.000 0.563 497 Q N 2.976 122.272 119.800 -0.838 0.000 2.181 497 Q HA -0.152 4.187 4.340 -0.002 0.000 0.205 497 Q C 0.471 176.244 176.000 -0.378 0.000 0.980 497 Q CA 1.786 57.185 55.803 -0.674 0.000 0.862 497 Q CB -0.054 28.117 28.738 -0.944 0.000 0.905 497 Q HN 0.486 nan 8.270 nan 0.000 0.429 498 F N 0.235 120.258 119.950 0.121 0.000 2.553 498 F HA 0.385 4.911 4.527 -0.002 0.000 0.282 498 F C 2.406 178.339 175.800 0.222 0.000 1.089 498 F CA 0.136 58.286 58.000 0.251 0.000 1.411 498 F CB -0.753 38.340 39.000 0.155 0.000 1.125 498 F HN 0.146 nan 8.300 nan 0.000 0.610 499 G N 1.065 110.102 108.800 0.395 0.000 2.448 499 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.219 499 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.219 499 G C 1.354 176.245 174.900 -0.016 0.000 1.127 499 G CA 1.176 46.339 45.100 0.104 0.000 0.766 499 G HN 0.519 nan 8.290 nan 0.000 0.552 500 N N -0.653 117.981 118.700 -0.110 0.000 2.272 500 N HA -0.187 4.552 4.740 -0.002 0.000 0.185 500 N C 1.699 177.040 175.510 -0.281 0.000 1.014 500 N CA 1.327 54.203 53.050 -0.290 0.000 0.870 500 N CB -0.548 37.668 38.487 -0.452 0.000 0.975 500 N HN 0.408 nan 8.380 nan 0.000 0.433 501 Y N -0.042 120.222 120.300 -0.060 0.000 2.314 501 Y HA 0.084 4.633 4.550 -0.002 0.000 0.293 501 Y C 2.316 178.164 175.900 -0.087 0.000 1.129 501 Y CA 0.468 58.531 58.100 -0.061 0.000 1.201 501 Y CB -0.146 38.284 38.460 -0.051 0.000 0.999 501 Y HN -0.008 nan 8.280 nan 0.000 0.541 502 V N -1.168 118.771 119.914 0.041 0.000 2.358 502 V HA -0.232 3.886 4.120 -0.002 0.000 0.246 502 V C 2.174 178.150 176.094 -0.196 0.000 1.047 502 V CA 1.538 63.807 62.300 -0.052 0.000 1.035 502 V CB -0.807 31.008 31.823 -0.014 0.000 0.658 502 V HN 0.211 nan 8.190 nan 0.000 0.452 503 V N -0.172 119.630 119.914 -0.186 0.000 2.343 503 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 503 V C 2.466 178.453 176.094 -0.178 0.000 1.051 503 V CA 1.990 64.158 62.300 -0.221 0.000 1.036 503 V CB -0.873 30.831 31.823 -0.198 0.000 0.654 503 V HN 0.587 nan 8.190 nan 0.000 0.451 504 Q N -1.004 118.714 119.800 -0.135 0.000 2.096 504 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 504 Q C 2.481 178.440 176.000 -0.069 0.000 0.982 504 Q CA 2.040 57.792 55.803 -0.084 0.000 0.850 504 Q CB -0.625 28.084 28.738 -0.049 0.000 0.901 504 Q HN 0.736 nan 8.270 nan 0.000 0.422 505 C N 0.656 119.906 119.300 -0.083 0.000 2.432 505 C HA -0.145 4.314 4.460 -0.002 0.000 0.277 505 C C 2.609 177.497 174.990 -0.170 0.000 1.249 505 C CA 0.843 59.808 59.018 -0.088 0.000 1.725 505 C CB -0.779 26.923 27.740 -0.063 0.000 2.028 505 C HN 0.522 nan 8.230 nan 0.000 0.477 506 M N 0.018 119.408 119.600 -0.349 0.000 2.108 506 M HA -0.157 4.321 4.480 -0.002 0.000 0.261 506 M C 2.057 178.296 176.300 -0.102 0.000 1.066 506 M CA 1.744 56.808 55.300 -0.393 0.000 1.107 506 M CB -0.608 31.660 32.600 -0.554 0.000 1.356 506 M HN 0.438 nan 8.290 nan 0.000 0.406 507 L N -0.111 121.075 121.223 -0.062 0.000 2.056 507 L HA -0.118 4.220 4.340 -0.002 0.000 0.207 507 L C 2.279 179.176 176.870 0.044 0.000 1.078 507 L CA 1.963 56.817 54.840 0.025 0.000 0.749 507 L CB -0.896 41.167 42.059 0.005 0.000 0.901 507 L HN 0.192 nan 8.230 nan 0.000 0.433 508 T N -0.140 114.423 114.554 0.015 0.000 2.821 508 T HA -0.099 4.249 4.350 -0.002 0.000 0.267 508 T C 1.978 176.703 174.700 0.041 0.000 1.046 508 T CA 1.768 63.883 62.100 0.025 0.000 1.139 508 T CB -0.266 68.610 68.868 0.014 0.000 0.871 508 T HN 0.303 nan 8.240 nan 0.000 0.454 509 I N 0.697 121.302 120.570 0.058 0.000 2.179 509 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 509 I C 2.639 178.859 176.117 0.171 0.000 1.088 509 I CA 0.966 62.334 61.300 0.113 0.000 1.357 509 I CB -0.443 37.660 38.000 0.172 0.000 1.051 509 I HN 0.325 nan 8.210 nan 0.000 0.409 510 C N 0.068 119.522 119.300 0.256 0.000 2.429 510 C HA -0.178 4.281 4.460 -0.002 0.000 0.277 510 C C 3.113 178.199 174.990 0.160 0.000 1.262 510 C CA 0.533 59.759 59.018 0.346 0.000 1.733 510 C CB -1.102 26.861 27.740 0.372 0.000 2.010 510 C HN 0.631 nan 8.230 nan 0.000 0.483 511 C N 0.484 119.843 119.300 0.100 0.000 2.440 511 C HA -0.092 4.367 4.460 -0.002 0.000 0.278 511 C C 2.275 177.268 174.990 0.005 0.000 1.295 511 C CA 1.052 60.099 59.018 0.048 0.000 1.738 511 C CB -1.335 26.431 27.740 0.043 0.000 1.987 511 C HN 0.585 nan 8.230 nan 0.000 0.492 512 D N 1.090 121.485 120.400 -0.009 0.000 2.144 512 D HA -0.052 4.586 4.640 -0.002 0.000 0.200 512 D C 2.282 178.512 176.300 -0.116 0.000 0.978 512 D CA 1.622 55.593 54.000 -0.048 0.000 0.833 512 D CB -0.446 40.328 40.800 -0.043 0.000 0.961 512 D HN 0.492 nan 8.370 nan 0.000 0.470 513 A N 0.424 123.122 122.820 -0.202 0.000 1.855 513 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 513 A C 2.439 179.891 177.584 -0.221 0.000 1.191 513 A CA 1.168 52.959 52.037 -0.410 0.000 0.613 513 A CB -0.782 17.576 19.000 -1.070 0.000 0.829 513 A HN 0.138 nan 8.150 nan 0.000 0.442 514 V N 1.042 120.894 119.914 -0.103 0.000 2.720 514 V HA -0.165 3.953 4.120 -0.002 0.000 0.256 514 V C 2.589 178.657 176.094 -0.043 0.000 1.082 514 V CA 2.129 64.406 62.300 -0.040 0.000 1.101 514 V CB -0.591 31.239 31.823 0.011 0.000 0.693 514 V HN 0.795 nan 8.190 nan 0.000 0.479 515 S N -0.806 114.866 115.700 -0.047 0.000 2.556 515 S HA 0.344 4.812 4.470 -0.002 0.000 0.216 515 S C 1.586 176.160 174.600 -0.043 0.000 0.970 515 S CA 0.722 58.901 58.200 -0.036 0.000 0.912 515 S CB 0.755 63.941 63.200 -0.023 0.000 0.790 515 S HN 1.011 nan 8.310 nan 0.000 0.504 516 G N 2.078 110.840 108.800 -0.064 0.000 2.195 516 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.246 516 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.246 516 G C 0.948 175.813 174.900 -0.058 0.000 0.984 516 G CA 0.197 45.261 45.100 -0.060 0.000 0.633 516 G HN 0.513 nan 8.290 nan 0.000 0.525 517 R N -0.041 120.425 120.500 -0.056 0.000 2.328 517 R HA 0.079 4.417 4.340 -0.002 0.000 0.207 517 R C 1.267 177.532 176.300 -0.058 0.000 1.056 517 R CA 1.009 57.082 56.100 -0.045 0.000 1.016 517 R CB 0.100 30.380 30.300 -0.033 0.000 0.872 517 R HN 0.414 nan 8.270 nan 0.000 0.471 518 R N 0.669 121.113 120.500 -0.095 0.000 2.564 518 R HA 0.094 4.433 4.340 -0.002 0.000 0.284 518 R C -0.919 175.299 176.300 -0.138 0.000 1.031 518 R CA -0.628 55.403 56.100 -0.114 0.000 0.904 518 R CB 1.399 31.605 30.300 -0.157 0.000 1.199 518 R HN -0.100 nan 8.270 nan 0.000 0.443 519 Q N 1.638 121.390 119.800 -0.080 0.000 2.283 519 Q HA -0.017 4.322 4.340 -0.002 0.000 0.301 519 Q C 0.620 176.578 176.000 -0.071 0.000 1.063 519 Q CA 1.057 56.830 55.803 -0.050 0.000 0.952 519 Q CB 1.404 30.141 28.738 -0.001 0.000 1.166 519 Q HN 0.844 nan 8.270 nan 0.000 0.381 520 T N -1.017 113.514 114.554 -0.037 0.000 2.990 520 T HA 0.101 4.450 4.350 -0.002 0.000 0.250 520 T C 0.437 175.259 174.700 0.203 0.000 1.041 520 T CA -0.185 61.948 62.100 0.055 0.000 1.010 520 T CB 0.301 69.179 68.868 0.017 0.000 1.003 520 T HN 0.467 nan 8.240 nan 0.000 0.499 521 K N 1.426 121.899 120.400 0.122 0.000 2.174 521 K HA 0.641 4.960 4.320 -0.002 0.000 0.275 521 K C -0.513 176.191 176.600 0.172 0.000 1.015 521 K CA -0.637 55.743 56.287 0.154 0.000 0.933 521 K CB 1.440 33.976 32.500 0.060 0.000 1.025 521 K HN 0.394 nan 8.250 nan 0.000 0.463 522 E N 0.756 121.098 120.200 0.237 0.000 2.552 522 E HA 0.241 4.589 4.350 -0.002 0.000 0.297 522 E C -0.562 176.182 176.600 0.240 0.000 1.038 522 E CA 0.004 56.512 56.400 0.181 0.000 0.856 522 E CB 0.980 30.749 29.700 0.115 0.000 1.222 522 E HN 0.873 nan 8.360 nan 0.000 0.422 523 G N 2.350 111.249 108.800 0.165 0.000 2.246 523 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.273 523 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.273 523 G C 0.948 175.957 174.900 0.183 0.000 1.055 523 G CA 1.001 46.200 45.100 0.164 0.000 0.851 523 G HN 1.749 nan 8.290 nan 0.000 0.500 524 G N -2.007 106.885 108.800 0.153 0.000 2.220 524 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.269 524 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.269 524 G C 0.323 175.329 174.900 0.177 0.000 0.977 524 G CA 1.150 46.331 45.100 0.134 0.000 0.634 524 G HN 1.946 nan 8.290 nan 0.000 0.539 525 Y N 0.788 121.135 120.300 0.078 0.000 2.485 525 Y HA 0.592 5.140 4.550 -0.002 0.000 0.345 525 Y C -0.743 175.202 175.900 0.075 0.000 0.998 525 Y CA -1.289 56.821 58.100 0.018 0.000 1.059 525 Y CB 1.966 40.368 38.460 -0.097 0.000 1.234 525 Y HN 0.036 nan 8.280 nan 0.000 0.461 526 D N 2.623 122.708 120.400 -0.525 0.000 2.347 526 D HA 0.116 4.754 4.640 -0.002 0.000 0.235 526 D C -0.306 175.925 176.300 -0.115 0.000 1.149 526 D CA 0.133 53.992 54.000 -0.235 0.000 0.850 526 D CB 0.420 41.045 40.800 -0.292 0.000 1.061 526 D HN 0.695 nan 8.370 nan 0.000 0.487 527 H N 2.209 121.387 119.070 0.181 0.000 2.555 527 H HA 0.255 4.809 4.556 -0.002 0.000 0.283 527 H C 1.691 177.154 175.328 0.225 0.000 1.037 527 H CA 0.417 56.615 56.048 0.251 0.000 1.169 527 H CB 0.575 30.500 29.762 0.271 0.000 1.375 527 H HN 0.497 nan 8.280 nan 0.000 0.582 528 A N 0.733 123.700 122.820 0.243 0.000 1.948 528 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 528 A C 2.227 179.878 177.584 0.112 0.000 1.177 528 A CA 1.516 53.673 52.037 0.199 0.000 0.636 528 A CB -0.608 18.425 19.000 0.054 0.000 0.815 528 A HN 0.606 nan 8.150 nan 0.000 0.449 529 I N -0.572 120.013 120.570 0.025 0.000 2.361 529 I HA -0.203 3.966 4.170 -0.002 0.000 0.251 529 I C 2.192 178.186 176.117 -0.205 0.000 1.133 529 I CA 1.696 62.961 61.300 -0.059 0.000 1.413 529 I CB -0.020 37.956 38.000 -0.039 0.000 1.073 529 I HN 0.278 nan 8.210 nan 0.000 0.424 530 S N 0.691 116.192 115.700 -0.331 0.000 2.371 530 S HA -0.080 4.389 4.470 -0.002 0.000 0.224 530 S C 1.625 175.424 174.600 -1.334 0.000 1.029 530 S CA 1.127 58.777 58.200 -0.916 0.000 0.978 530 S CB -0.393 62.214 63.200 -0.988 0.000 0.833 530 S HN 0.421 nan 8.310 nan 0.000 0.466 531 F N 2.199 121.785 119.950 -0.607 0.000 2.171 531 F HA -0.125 4.401 4.527 -0.002 0.000 0.300 531 F C 2.648 178.387 175.800 -0.102 0.000 1.090 531 F CA 1.104 58.998 58.000 -0.177 0.000 1.293 531 F CB -0.593 38.431 39.000 0.040 0.000 1.013 531 F HN 0.214 nan 8.300 nan 0.000 0.486 532 Q N -0.330 119.481 119.800 0.017 0.000 2.079 532 Q HA -0.216 4.123 4.340 -0.002 0.000 0.200 532 Q C 2.040 177.998 176.000 -0.071 0.000 0.974 532 Q CA 1.512 57.309 55.803 -0.009 0.000 0.840 532 Q CB -0.358 28.362 28.738 -0.030 0.000 0.898 532 Q HN 0.362 nan 8.270 nan 0.000 0.430 533 D N -0.093 120.184 120.400 -0.205 0.000 2.106 533 D HA -0.187 4.451 4.640 -0.002 0.000 0.191 533 D C 1.532 177.757 176.300 -0.125 0.000 0.997 533 D CA 1.138 55.001 54.000 -0.229 0.000 0.834 533 D CB 0.034 40.593 40.800 -0.401 0.000 0.956 533 D HN 0.344 nan 8.370 nan 0.000 0.448 534 W N 0.663 121.935 121.300 -0.047 0.000 2.402 534 W HA -0.085 4.574 4.660 -0.002 0.000 0.286 534 W C 2.279 178.787 176.519 -0.018 0.000 1.221 534 W CA -0.135 57.173 57.345 -0.061 0.000 1.257 534 W CB -1.322 28.230 29.460 0.152 0.000 1.120 534 W HN 0.106 nan 8.180 nan 0.000 0.551 535 L N 1.500 122.868 121.223 0.242 0.000 2.056 535 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 535 L C 2.490 179.426 176.870 0.110 0.000 1.078 535 L CA 2.081 57.028 54.840 0.178 0.000 0.749 535 L CB -1.078 41.067 42.059 0.144 0.000 0.901 535 L HN -0.107 nan 8.230 nan 0.000 0.433 536 K N -0.433 119.993 120.400 0.043 0.000 2.063 536 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 536 K C 2.152 178.770 176.600 0.031 0.000 1.048 536 K CA 1.704 58.007 56.287 0.026 0.000 0.928 536 K CB -0.051 32.435 32.500 -0.023 0.000 0.713 536 K HN 0.299 nan 8.250 nan 0.000 0.442 537 K N 0.553 120.911 120.400 -0.070 0.000 2.032 537 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 537 K C 2.163 178.750 176.600 -0.022 0.000 1.048 537 K CA 1.700 57.891 56.287 -0.161 0.000 0.927 537 K CB -0.166 31.975 32.500 -0.599 0.000 0.712 537 K HN 0.137 nan 8.250 nan 0.000 0.441 538 L N 0.121 121.382 121.223 0.063 0.000 2.083 538 L HA -0.212 4.126 4.340 -0.002 0.000 0.209 538 L C 2.751 179.686 176.870 0.108 0.000 1.083 538 L CA 1.164 56.091 54.840 0.145 0.000 0.752 538 L CB -0.567 41.606 42.059 0.191 0.000 0.899 538 L HN 0.408 nan 8.230 nan 0.000 0.433 539 H N -0.805 118.284 119.070 0.031 0.000 2.357 539 H HA -0.159 4.395 4.556 -0.002 0.000 0.301 539 H C 2.437 177.772 175.328 0.013 0.000 1.082 539 H CA 1.738 57.798 56.048 0.019 0.000 1.342 539 H CB 0.317 30.088 29.762 0.015 0.000 1.389 539 H HN 0.249 nan 8.280 nan 0.000 0.511 540 S N -0.073 115.677 115.700 0.083 0.000 2.368 540 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 540 S C 2.359 176.945 174.600 -0.023 0.000 1.030 540 S CA 1.567 59.782 58.200 0.024 0.000 0.999 540 S CB -0.192 63.041 63.200 0.054 0.000 0.844 540 S HN 0.394 nan 8.310 nan 0.000 0.459 541 R N 0.893 121.397 120.500 0.007 0.000 2.073 541 R HA 0.037 4.376 4.340 -0.002 0.000 0.234 541 R C 2.087 178.379 176.300 -0.014 0.000 1.134 541 R CA 2.032 58.145 56.100 0.021 0.000 0.952 541 R CB -1.211 29.128 30.300 0.064 0.000 0.850 541 R HN 0.355 nan 8.270 nan 0.000 0.433 542 V N 0.261 120.142 119.914 -0.056 0.000 2.407 542 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 542 V C 2.049 178.065 176.094 -0.129 0.000 1.055 542 V CA 2.322 64.570 62.300 -0.087 0.000 1.049 542 V CB -0.677 31.089 31.823 -0.096 0.000 0.662 542 V HN 0.478 nan 8.190 nan 0.000 0.455 543 T N -0.171 114.253 114.554 -0.217 0.000 2.674 543 T HA -0.217 4.131 4.350 -0.002 0.000 0.265 543 T C 1.910 176.555 174.700 -0.092 0.000 1.039 543 T CA 1.580 63.557 62.100 -0.205 0.000 1.150 543 T CB -0.227 68.482 68.868 -0.266 0.000 0.864 543 T HN 0.486 nan 8.240 nan 0.000 0.427 544 K N 0.674 121.047 120.400 -0.045 0.000 2.148 544 K HA -0.015 4.304 4.320 -0.002 0.000 0.204 544 K C 1.613 178.240 176.600 0.045 0.000 1.050 544 K CA 0.785 57.078 56.287 0.011 0.000 0.942 544 K CB 0.095 32.611 32.500 0.026 0.000 0.724 544 K HN 0.186 nan 8.250 nan 0.000 0.446 545 E N 0.777 121.005 120.200 0.046 0.000 2.496 545 E HA -0.000 4.348 4.350 -0.002 0.000 0.200 545 E C 1.310 177.963 176.600 0.090 0.000 1.016 545 E CA -0.027 56.439 56.400 0.110 0.000 0.962 545 E CB 0.406 30.211 29.700 0.175 0.000 1.071 545 E HN 0.330 nan 8.360 nan 0.000 0.457 546 R N -0.430 120.054 120.500 -0.026 0.000 2.105 546 R HA -0.153 4.185 4.340 -0.002 0.000 0.239 546 R C 1.221 177.465 176.300 -0.093 0.000 1.135 546 R CA 1.488 57.523 56.100 -0.109 0.000 0.967 546 R CB -0.610 29.552 30.300 -0.230 0.000 0.861 546 R HN 0.224 nan 8.270 nan 0.000 0.442 547 H N 0.223 119.329 119.070 0.059 0.000 2.293 547 H HA 0.053 4.608 4.556 -0.002 0.000 0.300 547 H C 2.316 177.699 175.328 0.092 0.000 1.082 547 H CA 1.981 58.062 56.048 0.054 0.000 1.308 547 H CB -0.003 29.777 29.762 0.031 0.000 1.375 547 H HN 0.167 nan 8.280 nan 0.000 0.495 548 R N 0.202 120.859 120.500 0.262 0.000 2.092 548 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 548 R C 2.152 178.758 176.300 0.509 0.000 1.119 548 R CA 0.923 57.205 56.100 0.303 0.000 0.970 548 R CB -0.142 30.284 30.300 0.209 0.000 0.864 548 R HN 0.285 nan 8.270 nan 0.000 0.440 549 L N 0.376 121.844 121.223 0.409 0.000 2.141 549 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 549 L C 2.342 179.359 176.870 0.245 0.000 1.094 549 L CA 1.281 56.315 54.840 0.322 0.000 0.763 549 L CB -0.345 41.765 42.059 0.086 0.000 0.908 549 L HN 0.270 nan 8.230 nan 0.000 0.437 550 S N -0.591 115.193 115.700 0.139 0.000 2.515 550 S HA -0.117 4.352 4.470 -0.002 0.000 0.231 550 S C 1.894 176.501 174.600 0.012 0.000 0.987 550 S CA 0.342 58.578 58.200 0.060 0.000 0.936 550 S CB -0.331 62.881 63.200 0.021 0.000 0.766 550 S HN 0.387 nan 8.310 nan 0.000 0.528 551 R N -0.149 120.334 120.500 -0.027 0.000 2.189 551 R HA 0.176 4.514 4.340 -0.002 0.000 0.223 551 R C -0.512 175.468 176.300 -0.534 0.000 1.092 551 R CA 0.673 56.571 56.100 -0.337 0.000 0.989 551 R CB -0.125 29.828 30.300 -0.578 0.000 0.876 551 R HN 0.441 nan 8.270 nan 0.000 0.457 552 F N -1.304 118.664 119.950 0.031 0.000 2.522 552 F HA 0.249 4.775 4.527 -0.002 0.000 0.324 552 F C 1.429 177.208 175.800 -0.035 0.000 1.077 552 F CA -0.781 57.217 58.000 -0.003 0.000 0.944 552 F CB 1.849 40.846 39.000 -0.005 0.000 1.175 552 F HN -0.267 nan 8.300 nan 0.000 0.468 553 S N 0.548 116.326 115.700 0.130 0.000 2.365 553 S HA -0.234 4.235 4.470 -0.002 0.000 0.225 553 S C 2.233 176.846 174.600 0.020 0.000 1.039 553 S CA 1.978 60.212 58.200 0.056 0.000 1.033 553 S CB -0.439 62.789 63.200 0.047 0.000 0.887 553 S HN 0.799 nan 8.310 nan 0.000 0.447 554 S N 1.627 117.315 115.700 -0.021 0.000 2.368 554 S HA -0.042 4.427 4.470 -0.002 0.000 0.225 554 S C 2.142 176.681 174.600 -0.101 0.000 1.030 554 S CA 1.179 59.303 58.200 -0.127 0.000 0.999 554 S CB -1.299 61.731 63.200 -0.284 0.000 0.844 554 S HN 0.524 nan 8.310 nan 0.000 0.459 555 G N 2.059 110.829 108.800 -0.050 0.000 2.446 555 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 555 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 555 G C 1.534 176.425 174.900 -0.015 0.000 1.168 555 G CA 0.958 46.035 45.100 -0.039 0.000 0.771 555 G HN 0.573 nan 8.290 nan 0.000 0.551 556 K N 0.299 120.707 120.400 0.013 0.000 2.097 556 K HA -0.036 4.283 4.320 -0.002 0.000 0.206 556 K C 2.572 179.169 176.600 -0.005 0.000 1.049 556 K CA 1.172 57.461 56.287 0.004 0.000 0.933 556 K CB -0.091 32.416 32.500 0.011 0.000 0.717 556 K HN 0.217 nan 8.250 nan 0.000 0.442 557 K N 0.372 120.765 120.400 -0.011 0.000 2.026 557 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 557 K C 2.119 178.709 176.600 -0.016 0.000 1.048 557 K CA 1.486 57.768 56.287 -0.010 0.000 0.929 557 K CB -0.023 32.470 32.500 -0.012 0.000 0.713 557 K HN 0.107 nan 8.250 nan 0.000 0.439 558 M N 0.308 119.887 119.600 -0.037 0.000 2.132 558 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 558 M C 2.198 178.487 176.300 -0.018 0.000 1.065 558 M CA 1.502 56.781 55.300 -0.035 0.000 1.122 558 M CB -0.350 32.209 32.600 -0.068 0.000 1.365 558 M HN 0.131 nan 8.290 nan 0.000 0.411 559 I N 0.206 120.761 120.570 -0.024 0.000 2.163 559 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 559 I C 2.561 178.678 176.117 -0.000 0.000 1.085 559 I CA 1.596 62.885 61.300 -0.019 0.000 1.347 559 I CB -0.451 37.533 38.000 -0.027 0.000 1.044 559 I HN 0.404 nan 8.210 nan 0.000 0.408 560 E N 0.461 120.662 120.200 0.001 0.000 2.106 560 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 560 E C 2.052 178.661 176.600 0.015 0.000 0.984 560 E CA 1.720 58.126 56.400 0.009 0.000 0.806 560 E CB 0.048 29.753 29.700 0.008 0.000 0.750 560 E HN 0.372 nan 8.360 nan 0.000 0.458 561 T N 1.451 116.014 114.554 0.015 0.000 2.684 561 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 561 T C 1.848 176.568 174.700 0.033 0.000 1.036 561 T CA 1.361 63.474 62.100 0.021 0.000 1.148 561 T CB -0.192 68.687 68.868 0.018 0.000 0.863 561 T HN 0.165 nan 8.240 nan 0.000 0.436 562 L N 0.416 121.666 121.223 0.045 0.000 2.141 562 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 562 L C 2.926 179.836 176.870 0.068 0.000 1.094 562 L CA 0.977 55.864 54.840 0.079 0.000 0.763 562 L CB -0.518 41.616 42.059 0.125 0.000 0.908 562 L HN 0.239 nan 8.230 nan 0.000 0.437 563 A N 0.034 122.882 122.820 0.047 0.000 1.930 563 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 563 A C 1.939 179.539 177.584 0.026 0.000 1.175 563 A CA 1.632 53.691 52.037 0.037 0.000 0.627 563 A CB -0.460 18.554 19.000 0.024 0.000 0.815 563 A HN 0.398 nan 8.150 nan 0.000 0.443 564 N N -0.482 118.232 118.700 0.023 0.000 2.459 564 N HA -0.063 4.675 4.740 -0.002 0.000 0.181 564 N C 1.368 176.887 175.510 0.014 0.000 1.046 564 N CA 0.874 53.934 53.050 0.017 0.000 0.904 564 N CB -0.283 38.213 38.487 0.015 0.000 0.964 564 N HN 0.462 nan 8.380 nan 0.000 0.444 565 L N 1.170 122.404 121.223 0.019 0.000 2.127 565 L HA 0.069 4.407 4.340 -0.002 0.000 0.203 565 L C 1.961 178.833 176.870 0.003 0.000 1.080 565 L CA 1.187 56.034 54.840 0.012 0.000 0.768 565 L CB -0.220 41.850 42.059 0.018 0.000 0.924 565 L HN -0.068 nan 8.230 nan 0.000 0.444 566 R N 0.113 120.617 120.500 0.006 0.000 2.134 566 R HA -0.145 4.194 4.340 -0.002 0.000 0.248 566 R C 1.221 177.519 176.300 -0.004 0.000 1.143 566 R CA 1.396 57.495 56.100 -0.003 0.000 0.957 566 R CB -1.263 29.042 30.300 0.008 0.000 0.867 566 R HN 0.565 nan 8.270 nan 0.000 0.441 567 S N 0.000 115.701 115.700 0.001 0.000 2.498 567 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 567 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 567 S CB 0.000 63.202 63.200 0.003 0.000 0.593 567 S HN 0.000 nan 8.310 nan 0.000 0.517