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 3nb2_1_C DATA FIRST_RESID 171 DATA SEQUENCE QGRACLSKAE LTADLIWLSA NRTGEESAEE LNYSGCDLSG LSLVGLNLSS DATA SEQUENCE VNFSGAVLDD TDLRMSDLSQ AVLENCSFKN SILNECNFCY ANLSNCIIRA DATA SEQUENCE LFENSNFSNS NLKNASFKGS SYIQYPPILN EADLTGAIII PGMVLSGAIL DATA SEQUENCE GDVKELFSEK SNTINLGGCY IDLSDIQENI LSVLDNYTKS NKSILLTMNT DATA SEQUENCE SDDKYNHDKV RAAEELIKKI SLDELAAFRP YVKMSLADSF SIHPYLNNAN DATA SEQUENCE IQQWLEPICD DFFDTIMSWF NNSIMMYMEN GSLLQAGMYF ERHPGAMVSY DATA SEQUENCE NSSFIQIVMN GSRRDGMQER FRELYEVYLK NEKVYPVTQQ SDFGLCDGSG DATA SEQUENCE KPDWDDDSDL AYNWVLLSSQ DDGMAMMCSL SHMVDMLSPN TSTNWMSFFL DATA SEQUENCE YKDGEVQNTF GYSLSNLFSE SFPIFSIPYH KAFSQNFVSG ILDILISDNE DATA SEQUENCE LKERFIEALN SNKSDYKMIA DDQQRKLACV WNPFLDGWEL NAQHVDMIMG DATA SEQUENCE SHVLKDMPLR KQAEILFCLG GVFCKYSSSD MFGTEYDSPE ILRRYANGLI DATA SEQUENCE EQAYKTDPQV FGSVYYYNDI LDRLQGRNNV FTCTAVLTDM LTEHAKESFP DATA SEQUENCE EIFSLYYPVA WR 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 171 Q HA 0.000 nan 4.340 nan 0.000 0.214 171 Q C 0.000 175.699 176.000 -0.502 0.000 1.003 171 Q CA 0.000 55.650 55.803 -0.255 0.000 1.022 171 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 172 G N 0.741 108.974 108.800 -0.945 0.000 2.719 172 G HA2 0.589 4.547 3.960 -0.003 0.000 0.284 172 G HA3 0.589 4.547 3.960 -0.003 0.000 0.284 172 G C -0.758 173.885 174.900 -0.428 0.000 1.488 172 G CA -0.417 44.264 45.100 -0.698 0.000 1.139 172 G HN 0.135 nan 8.290 nan 0.000 0.552 173 R N 1.477 121.855 120.500 -0.203 0.000 2.528 173 R HA 0.506 4.844 4.340 -0.003 0.000 0.271 173 R C 1.486 177.755 176.300 -0.052 0.000 1.056 173 R CA 0.044 56.075 56.100 -0.115 0.000 1.117 173 R CB 1.609 31.862 30.300 -0.079 0.000 1.085 173 R HN 0.579 nan 8.270 nan 0.000 0.530 174 A N 1.114 123.920 122.820 -0.023 0.000 2.076 174 A HA -0.154 4.164 4.320 -0.003 0.000 0.220 174 A C 1.854 179.441 177.584 0.005 0.000 1.160 174 A CA 1.449 53.490 52.037 0.007 0.000 0.653 174 A CB -0.559 18.447 19.000 0.010 0.000 0.801 174 A HN 0.769 nan 8.150 nan 0.000 0.455 175 C N -0.840 118.455 119.300 -0.009 0.000 2.472 175 C HA 0.257 4.715 4.460 -0.003 0.000 0.278 175 C C 0.815 175.804 174.990 -0.002 0.000 1.447 175 C CA -0.735 58.279 59.018 -0.006 0.000 1.773 175 C CB -1.775 25.957 27.740 -0.014 0.000 1.793 175 C HN 0.407 nan 8.230 nan 0.000 0.544 176 L N 1.686 122.909 121.223 0.000 0.000 2.418 176 L HA 0.294 4.632 4.340 -0.003 0.000 0.265 176 L C 1.024 177.908 176.870 0.023 0.000 1.143 176 L CA 0.511 55.355 54.840 0.008 0.000 0.809 176 L CB 0.352 42.415 42.059 0.007 0.000 1.124 176 L HN 0.240 nan 8.230 nan 0.000 0.456 177 S N 1.068 116.782 115.700 0.023 0.000 2.608 177 S HA 0.198 4.666 4.470 -0.003 0.000 0.261 177 S C 0.953 175.579 174.600 0.044 0.000 1.314 177 S CA -0.382 57.835 58.200 0.028 0.000 0.992 177 S CB 0.549 63.762 63.200 0.022 0.000 0.935 177 S HN 0.567 nan 8.310 nan 0.000 0.564 178 K N 0.702 121.128 120.400 0.043 0.000 2.097 178 K HA -0.028 4.290 4.320 -0.003 0.000 0.205 178 K C 2.403 179.038 176.600 0.059 0.000 1.050 178 K CA 1.184 57.504 56.287 0.055 0.000 0.938 178 K CB -0.637 31.889 32.500 0.042 0.000 0.718 178 K HN 0.734 nan 8.250 nan 0.000 0.442 179 A N 1.599 124.446 122.820 0.046 0.000 1.972 179 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 179 A C 1.811 179.429 177.584 0.055 0.000 1.169 179 A CA 1.467 53.532 52.037 0.046 0.000 0.635 179 A CB -0.269 18.752 19.000 0.033 0.000 0.810 179 A HN 0.296 nan 8.150 nan 0.000 0.446 180 E N -0.761 119.471 120.200 0.053 0.000 2.076 180 E HA -0.077 4.272 4.350 -0.003 0.000 0.190 180 E C 1.741 178.396 176.600 0.093 0.000 0.979 180 E CA 0.608 57.041 56.400 0.055 0.000 0.807 180 E CB -0.179 29.540 29.700 0.033 0.000 0.761 180 E HN 0.378 nan 8.360 nan 0.000 0.454 181 L N 1.019 122.310 121.223 0.113 0.000 2.079 181 L HA -0.162 4.177 4.340 -0.003 0.000 0.210 181 L C 2.305 179.292 176.870 0.194 0.000 1.081 181 L CA 1.798 56.752 54.840 0.191 0.000 0.752 181 L CB -0.992 41.181 42.059 0.189 0.000 0.896 181 L HN 0.129 nan 8.230 nan 0.000 0.433 182 T N -0.700 113.932 114.554 0.131 0.000 2.777 182 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 182 T C 1.940 176.713 174.700 0.122 0.000 1.040 182 T CA 1.255 63.421 62.100 0.110 0.000 1.141 182 T CB -0.287 68.628 68.868 0.078 0.000 0.868 182 T HN 0.420 nan 8.240 nan 0.000 0.444 183 A N 1.914 124.805 122.820 0.118 0.000 1.902 183 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 183 A C 2.095 179.792 177.584 0.189 0.000 1.181 183 A CA 1.798 53.913 52.037 0.130 0.000 0.623 183 A CB -0.721 18.332 19.000 0.089 0.000 0.818 183 A HN 0.335 nan 8.150 nan 0.000 0.443 184 D N 0.052 120.571 120.400 0.198 0.000 2.123 184 D HA -0.129 4.510 4.640 -0.003 0.000 0.196 184 D C 1.898 178.392 176.300 0.323 0.000 0.992 184 D CA 1.123 55.290 54.000 0.279 0.000 0.833 184 D CB -0.306 40.678 40.800 0.307 0.000 0.954 184 D HN 0.458 nan 8.370 nan 0.000 0.455 185 L N 0.124 121.485 121.223 0.231 0.000 2.072 185 L HA -0.049 4.289 4.340 -0.003 0.000 0.205 185 L C 2.466 179.394 176.870 0.097 0.000 1.079 185 L CA 0.499 55.395 54.840 0.092 0.000 0.752 185 L CB -0.205 41.870 42.059 0.027 0.000 0.906 185 L HN 0.029 nan 8.230 nan 0.000 0.436 186 I N -0.944 119.701 120.570 0.126 0.000 2.226 186 I HA -0.351 3.818 4.170 -0.003 0.000 0.245 186 I C 2.441 178.634 176.117 0.128 0.000 1.100 186 I CA 1.540 62.903 61.300 0.105 0.000 1.374 186 I CB -0.374 37.694 38.000 0.115 0.000 1.057 186 I HN 0.548 nan 8.210 nan 0.000 0.413 187 W N 1.515 122.839 121.300 0.040 0.000 2.379 187 W HA -0.245 4.414 4.660 -0.003 0.000 0.307 187 W C 2.342 178.881 176.519 0.033 0.000 1.200 187 W CA 1.123 58.490 57.345 0.037 0.000 1.297 187 W CB -0.296 29.191 29.460 0.045 0.000 1.140 187 W HN 0.135 nan 8.180 nan 0.000 0.507 188 L N 1.759 123.066 121.223 0.139 0.000 2.012 188 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 188 L C 2.857 179.664 176.870 -0.105 0.000 1.073 188 L CA 2.881 57.737 54.840 0.026 0.000 0.748 188 L CB -1.427 40.694 42.059 0.104 0.000 0.891 188 L HN -0.025 nan 8.230 nan 0.000 0.431 189 S N -0.812 114.842 115.700 -0.076 0.000 2.383 189 S HA -0.149 4.319 4.470 -0.003 0.000 0.229 189 S C 1.963 176.479 174.600 -0.140 0.000 1.030 189 S CA 1.145 59.294 58.200 -0.086 0.000 1.002 189 S CB -0.449 62.720 63.200 -0.051 0.000 0.829 189 S HN 0.631 nan 8.310 nan 0.000 0.467 190 A N 0.586 123.277 122.820 -0.216 0.000 2.208 190 A HA 0.267 4.586 4.320 -0.003 0.000 0.209 190 A C 1.242 178.615 177.584 -0.353 0.000 1.161 190 A CA 0.301 52.179 52.037 -0.265 0.000 0.782 190 A CB -0.094 18.735 19.000 -0.285 0.000 0.816 190 A HN 0.607 nan 8.150 nan 0.000 0.477 191 N N 0.430 118.892 118.700 -0.397 0.000 2.451 191 N HA 0.088 4.826 4.740 -0.003 0.000 0.271 191 N C -0.796 174.601 175.510 -0.188 0.000 1.410 191 N CA -0.229 52.596 53.050 -0.376 0.000 0.884 191 N CB 0.589 38.679 38.487 -0.662 0.000 1.332 191 N HN 0.177 nan 8.380 nan 0.000 0.498 192 R N 1.043 121.461 120.500 -0.137 0.000 2.537 192 R HA 0.078 4.416 4.340 -0.003 0.000 0.280 192 R C 1.579 177.844 176.300 -0.058 0.000 1.058 192 R CA 0.318 56.371 56.100 -0.077 0.000 1.057 192 R CB 0.120 30.380 30.300 -0.066 0.000 0.973 192 R HN 0.234 nan 8.270 nan 0.000 0.438 193 T N -2.421 112.113 114.554 -0.034 0.000 2.971 193 T HA 0.162 4.510 4.350 -0.003 0.000 0.252 193 T C 1.185 175.874 174.700 -0.019 0.000 1.022 193 T CA 0.423 62.509 62.100 -0.023 0.000 0.980 193 T CB 0.434 69.297 68.868 -0.008 0.000 1.044 193 T HN 0.709 nan 8.240 nan 0.000 0.501 194 G N 1.721 110.510 108.800 -0.019 0.000 2.155 194 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.257 194 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.257 194 G C 0.240 175.134 174.900 -0.010 0.000 0.983 194 G CA 0.483 45.573 45.100 -0.016 0.000 0.676 194 G HN 0.630 nan 8.290 nan 0.000 0.528 195 E N 0.092 120.289 120.200 -0.003 0.000 2.862 195 E HA 0.089 4.438 4.350 -0.003 0.000 0.204 195 E C 0.319 176.925 176.600 0.009 0.000 0.966 195 E CA -0.279 56.122 56.400 0.001 0.000 1.257 195 E CB 0.449 30.149 29.700 0.000 0.000 1.053 195 E HN 0.719 nan 8.360 nan 0.000 0.487 196 E N 1.427 121.634 120.200 0.013 0.000 2.404 196 E HA 0.100 4.448 4.350 -0.003 0.000 0.261 196 E C 0.375 176.987 176.600 0.021 0.000 1.074 196 E CA -0.115 56.299 56.400 0.024 0.000 0.917 196 E CB 0.682 30.403 29.700 0.035 0.000 0.965 196 E HN 0.015 nan 8.360 nan 0.000 0.433 197 S N 0.530 116.243 115.700 0.023 0.000 2.617 197 S HA 0.300 4.768 4.470 -0.003 0.000 0.259 197 S C 1.231 175.840 174.600 0.015 0.000 1.301 197 S CA -0.225 57.984 58.200 0.016 0.000 0.984 197 S CB 0.958 64.166 63.200 0.013 0.000 0.954 197 S HN 0.714 nan 8.310 nan 0.000 0.572 198 A N 0.270 123.096 122.820 0.009 0.000 1.902 198 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 198 A C 2.151 179.734 177.584 -0.002 0.000 1.181 198 A CA 1.804 53.845 52.037 0.006 0.000 0.623 198 A CB -1.320 17.683 19.000 0.004 0.000 0.818 198 A HN 1.029 nan 8.150 nan 0.000 0.443 199 E N 0.168 120.364 120.200 -0.008 0.000 2.110 199 E HA -0.223 4.126 4.350 -0.003 0.000 0.193 199 E C 1.757 178.340 176.600 -0.027 0.000 0.988 199 E CA 1.559 57.944 56.400 -0.025 0.000 0.804 199 E CB -0.200 29.486 29.700 -0.024 0.000 0.745 199 E HN 0.741 nan 8.360 nan 0.000 0.458 200 E N -0.006 120.200 120.200 0.010 0.000 2.208 200 E HA -0.086 4.262 4.350 -0.003 0.000 0.193 200 E C 1.846 178.504 176.600 0.097 0.000 0.988 200 E CA 0.731 57.159 56.400 0.048 0.000 0.828 200 E CB 0.081 29.822 29.700 0.070 0.000 0.763 200 E HN 0.379 nan 8.360 nan 0.000 0.478 201 L N 0.857 122.120 121.223 0.067 0.000 2.592 201 L HA 0.082 4.421 4.340 -0.003 0.000 0.227 201 L C 0.829 177.761 176.870 0.104 0.000 1.127 201 L CA -0.286 54.608 54.840 0.090 0.000 0.884 201 L CB -0.026 42.048 42.059 0.025 0.000 1.065 201 L HN -0.010 nan 8.230 nan 0.000 0.457 202 N N 0.379 119.083 118.700 0.006 0.000 2.421 202 N HA -0.014 4.724 4.740 -0.003 0.000 0.260 202 N C -0.468 174.929 175.510 -0.188 0.000 1.173 202 N CA 0.263 53.278 53.050 -0.059 0.000 0.960 202 N CB 0.099 38.538 38.487 -0.080 0.000 1.273 202 N HN 0.114 nan 8.380 nan 0.000 0.497 203 Y N 0.394 120.599 120.300 -0.157 0.000 2.720 203 Y HA 0.151 4.700 4.550 -0.003 0.000 0.268 203 Y C 0.970 176.881 175.900 0.018 0.000 1.142 203 Y CA -0.668 57.374 58.100 -0.096 0.000 1.193 203 Y CB 0.057 38.376 38.460 -0.235 0.000 1.176 203 Y HN 0.363 nan 8.280 nan 0.000 0.542 204 S N -0.565 115.189 115.700 0.089 0.000 2.568 204 S HA 0.335 4.803 4.470 -0.003 0.000 0.282 204 S C 1.520 176.171 174.600 0.086 0.000 1.338 204 S CA 0.233 58.493 58.200 0.100 0.000 1.045 204 S CB 1.121 64.355 63.200 0.057 0.000 0.873 204 S HN 0.855 nan 8.310 nan 0.000 0.516 205 G N 0.692 109.544 108.800 0.087 0.000 2.180 205 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.263 205 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.263 205 G C 0.372 175.311 174.900 0.065 0.000 0.989 205 G CA 0.207 45.342 45.100 0.058 0.000 0.692 205 G HN 1.014 nan 8.290 nan 0.000 0.526 206 C N 0.305 119.674 119.300 0.114 0.000 2.652 206 C HA 0.485 4.944 4.460 -0.003 0.000 0.412 206 C C 0.715 175.756 174.990 0.086 0.000 1.294 206 C CA -0.255 58.837 59.018 0.124 0.000 2.127 206 C CB 1.179 29.059 27.740 0.234 0.000 2.691 206 C HN 0.525 nan 8.230 nan 0.000 0.615 207 D N 1.824 122.263 120.400 0.064 0.000 2.467 207 D HA 0.316 4.954 4.640 -0.003 0.000 0.220 207 D C 0.033 176.356 176.300 0.039 0.000 1.103 207 D CA -0.085 53.934 54.000 0.031 0.000 0.886 207 D CB 0.249 41.061 40.800 0.019 0.000 1.025 207 D HN 0.480 nan 8.370 nan 0.000 0.514 208 L N 2.636 123.870 121.223 0.017 0.000 2.928 208 L HA 0.160 4.498 4.340 -0.003 0.000 0.246 208 L C 0.814 177.676 176.870 -0.013 0.000 1.239 208 L CA -0.383 54.467 54.840 0.017 0.000 1.035 208 L CB -0.031 42.028 42.059 0.001 0.000 1.360 208 L HN 0.291 nan 8.230 nan 0.000 0.529 209 S N -0.494 115.197 115.700 -0.014 0.000 2.564 209 S HA 0.402 4.870 4.470 -0.003 0.000 0.278 209 S C 1.348 175.948 174.600 -0.001 0.000 1.333 209 S CA 0.276 58.465 58.200 -0.018 0.000 1.048 209 S CB 1.296 64.485 63.200 -0.020 0.000 0.900 209 S HN 0.558 nan 8.310 nan 0.000 0.505 210 G N 1.799 110.601 108.800 0.002 0.000 2.168 210 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.263 210 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.263 210 G C -0.082 174.827 174.900 0.016 0.000 0.977 210 G CA 0.440 45.547 45.100 0.011 0.000 0.659 210 G HN 0.793 nan 8.290 nan 0.000 0.533 211 L N 0.687 121.919 121.223 0.015 0.000 2.357 211 L HA 0.612 4.951 4.340 -0.003 0.000 0.273 211 L C 0.833 177.716 176.870 0.021 0.000 1.080 211 L CA -0.447 54.405 54.840 0.020 0.000 0.803 211 L CB 1.869 43.942 42.059 0.023 0.000 1.174 211 L HN 0.153 nan 8.230 nan 0.000 0.443 212 S N 3.642 119.356 115.700 0.023 0.000 2.415 212 S HA 0.434 4.903 4.470 -0.003 0.000 0.313 212 S C -0.156 174.456 174.600 0.020 0.000 1.067 212 S CA -0.595 57.619 58.200 0.023 0.000 1.099 212 S CB -0.200 63.013 63.200 0.022 0.000 0.991 212 S HN 0.477 nan 8.310 nan 0.000 0.491 213 L N 6.053 127.285 121.223 0.015 0.000 2.959 213 L HA 0.411 4.749 4.340 -0.003 0.000 0.236 213 L C -0.632 176.238 176.870 0.000 0.000 1.296 213 L CA -0.516 54.330 54.840 0.009 0.000 1.047 213 L CB 0.821 42.880 42.059 0.000 0.000 1.395 213 L HN 0.366 nan 8.230 nan 0.000 0.492 214 V N 0.698 120.613 119.914 0.002 0.000 2.498 214 V HA 0.413 4.531 4.120 -0.003 0.000 0.279 214 V C 1.278 177.361 176.094 -0.017 0.000 1.048 214 V CA 0.162 62.459 62.300 -0.006 0.000 0.967 214 V CB 1.172 32.996 31.823 0.002 0.000 0.988 214 V HN 0.798 nan 8.190 nan 0.000 0.473 215 G N 4.547 113.328 108.800 -0.032 0.000 2.273 215 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.280 215 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.280 215 G C -0.201 174.674 174.900 -0.041 0.000 1.047 215 G CA 0.215 45.291 45.100 -0.040 0.000 0.869 215 G HN 0.536 nan 8.290 nan 0.000 0.502 216 L N -0.248 120.950 121.223 -0.041 0.000 2.334 216 L HA 0.408 4.746 4.340 -0.003 0.000 0.275 216 L C 0.163 177.006 176.870 -0.045 0.000 1.036 216 L CA -1.110 53.708 54.840 -0.036 0.000 0.807 216 L CB 1.054 43.102 42.059 -0.018 0.000 1.231 216 L HN 0.043 nan 8.230 nan 0.000 0.438 217 N N 4.239 122.911 118.700 -0.046 0.000 2.555 217 N HA 0.206 4.944 4.740 -0.003 0.000 0.244 217 N C -0.036 175.453 175.510 -0.036 0.000 1.114 217 N CA 0.045 53.066 53.050 -0.049 0.000 0.963 217 N CB 0.977 39.430 38.487 -0.057 0.000 1.276 217 N HN 0.512 nan 8.380 nan 0.000 0.510 218 L N 0.183 121.395 121.223 -0.018 0.000 3.066 218 L HA 0.163 4.502 4.340 -0.003 0.000 0.265 218 L C 0.967 177.855 176.870 0.030 0.000 1.232 218 L CA -0.193 54.658 54.840 0.019 0.000 1.031 218 L CB 0.279 42.404 42.059 0.110 0.000 1.379 218 L HN 0.225 nan 8.230 nan 0.000 0.563 219 S N -0.285 115.415 115.700 0.001 0.000 2.558 219 S HA -0.005 4.464 4.470 -0.003 0.000 0.293 219 S C 1.318 175.929 174.600 0.018 0.000 1.292 219 S CA 0.807 59.014 58.200 0.011 0.000 1.063 219 S CB 0.303 63.498 63.200 -0.008 0.000 0.831 219 S HN 0.504 nan 8.310 nan 0.000 0.499 220 S N 0.910 116.636 115.700 0.044 0.000 2.929 220 S HA -0.154 4.314 4.470 -0.003 0.000 0.271 220 S C 0.253 174.861 174.600 0.012 0.000 1.295 220 S CA 0.849 59.072 58.200 0.038 0.000 1.277 220 S CB -1.677 61.533 63.200 0.018 0.000 1.557 220 S HN 0.704 nan 8.310 nan 0.000 0.666 221 V N 2.817 122.719 119.914 -0.020 0.000 2.843 221 V HA 0.184 4.303 4.120 -0.003 0.000 0.305 221 V C 0.779 176.764 176.094 -0.181 0.000 1.065 221 V CA -0.133 62.057 62.300 -0.183 0.000 1.116 221 V CB 0.948 32.505 31.823 -0.444 0.000 0.968 221 V HN 0.471 nan 8.190 nan 0.000 0.487 222 N N 2.975 121.551 118.700 -0.206 0.000 2.462 222 N HA 0.275 5.013 4.740 -0.003 0.000 0.242 222 N C -0.576 174.860 175.510 -0.123 0.000 1.010 222 N CA -0.162 52.843 53.050 -0.075 0.000 0.939 222 N CB 0.605 39.089 38.487 -0.006 0.000 1.127 222 N HN 0.530 nan 8.380 nan 0.000 0.509 223 F N 0.715 120.747 119.950 0.138 0.000 2.698 223 F HA 0.147 4.673 4.527 -0.002 0.000 0.304 223 F C 1.260 177.113 175.800 0.087 0.000 1.108 223 F CA -0.530 57.546 58.000 0.127 0.000 1.263 223 F CB -0.110 38.958 39.000 0.112 0.000 1.013 223 F HN 0.290 nan 8.300 nan 0.000 0.532 224 S N 0.136 115.967 115.700 0.219 0.000 2.546 224 S HA 0.352 4.821 4.470 -0.003 0.000 0.290 224 S C 1.432 176.099 174.600 0.112 0.000 1.290 224 S CA 0.380 58.670 58.200 0.150 0.000 1.069 224 S CB 0.704 63.968 63.200 0.107 0.000 0.846 224 S HN 0.925 nan 8.310 nan 0.000 0.495 225 G N 1.913 110.759 108.800 0.078 0.000 2.162 225 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.260 225 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.260 225 G C 0.404 175.323 174.900 0.030 0.000 0.976 225 G CA 0.191 45.316 45.100 0.042 0.000 0.655 225 G HN 1.645 nan 8.290 nan 0.000 0.533 226 A N -0.943 121.908 122.820 0.053 0.000 2.296 226 A HA 0.746 5.064 4.320 -0.003 0.000 0.264 226 A C 0.344 177.875 177.584 -0.089 0.000 1.097 226 A CA 0.425 52.483 52.037 0.035 0.000 0.811 226 A CB 1.084 20.171 19.000 0.145 0.000 1.072 226 A HN 1.175 nan 8.150 nan 0.000 0.495 227 V N 0.843 120.699 119.914 -0.096 0.000 2.407 227 V HA 0.326 4.444 4.120 -0.003 0.000 0.291 227 V C -0.382 175.596 176.094 -0.192 0.000 1.018 227 V CA 0.068 62.277 62.300 -0.151 0.000 0.842 227 V CB 1.012 32.787 31.823 -0.079 0.000 0.996 227 V HN 0.700 nan 8.190 nan 0.000 0.426 228 L N 3.199 124.225 121.223 -0.328 0.000 3.110 228 L HA 0.394 4.733 4.340 -0.003 0.000 0.266 228 L C 0.281 177.064 176.870 -0.145 0.000 1.257 228 L CA -0.067 54.600 54.840 -0.289 0.000 1.038 228 L CB 0.148 41.913 42.059 -0.491 0.000 1.395 228 L HN 0.521 nan 8.230 nan 0.000 0.566 229 D N 0.984 121.319 120.400 -0.108 0.000 2.449 229 D HA -0.029 4.609 4.640 -0.003 0.000 0.236 229 D C 0.633 176.931 176.300 -0.004 0.000 1.149 229 D CA 0.493 54.472 54.000 -0.035 0.000 0.878 229 D CB 0.491 41.271 40.800 -0.035 0.000 1.198 229 D HN 0.163 nan 8.370 nan 0.000 0.446 230 D N -0.021 120.391 120.400 0.021 0.000 2.882 230 D HA -0.162 4.477 4.640 -0.003 0.000 0.229 230 D C -0.451 175.867 176.300 0.031 0.000 1.167 230 D CA 0.957 54.972 54.000 0.025 0.000 0.759 230 D CB -1.185 39.624 40.800 0.014 0.000 1.088 230 D HN 0.292 nan 8.370 nan 0.000 0.425 231 T N 0.863 115.443 114.554 0.044 0.000 2.837 231 T HA 0.208 4.556 4.350 -0.003 0.000 0.285 231 T C -0.018 174.724 174.700 0.070 0.000 0.984 231 T CA -0.543 61.584 62.100 0.046 0.000 1.049 231 T CB 2.196 71.081 68.868 0.028 0.000 0.947 231 T HN -0.059 nan 8.240 nan 0.000 0.472 232 D N 2.980 123.411 120.400 0.052 0.000 2.396 232 D HA 0.210 4.849 4.640 -0.003 0.000 0.225 232 D C 0.383 176.711 176.300 0.048 0.000 1.121 232 D CA -0.362 53.671 54.000 0.054 0.000 0.853 232 D CB 0.476 41.300 40.800 0.040 0.000 1.043 232 D HN 0.412 nan 8.370 nan 0.000 0.500 233 L N 3.106 124.368 121.223 0.065 0.000 2.667 233 L HA 0.248 4.586 4.340 -0.003 0.000 0.232 233 L C 1.218 178.091 176.870 0.005 0.000 1.138 233 L CA -0.353 54.511 54.840 0.041 0.000 0.921 233 L CB 0.059 42.171 42.059 0.089 0.000 1.180 233 L HN 0.143 nan 8.230 nan 0.000 0.487 234 R N 0.963 121.474 120.500 0.018 0.000 2.500 234 R HA -0.091 4.248 4.340 -0.003 0.000 0.281 234 R C 0.892 177.172 176.300 -0.032 0.000 0.953 234 R CA 0.586 56.688 56.100 0.003 0.000 1.108 234 R CB 0.179 30.489 30.300 0.018 0.000 0.901 234 R HN 0.263 nan 8.270 nan 0.000 0.410 235 M N -0.157 119.408 119.600 -0.058 0.000 2.901 235 M HA -0.289 4.189 4.480 -0.003 0.000 0.182 235 M C -0.220 176.018 176.300 -0.104 0.000 0.641 235 M CA 0.876 56.130 55.300 -0.078 0.000 0.689 235 M CB -1.332 31.236 32.600 -0.052 0.000 2.484 235 M HN 0.493 nan 8.290 nan 0.000 0.302 236 S N 0.819 116.444 115.700 -0.124 0.000 2.592 236 S HA 0.242 4.711 4.470 -0.003 0.000 0.271 236 S C 0.055 174.535 174.600 -0.200 0.000 1.326 236 S CA -0.493 57.627 58.200 -0.132 0.000 1.024 236 S CB 1.166 64.302 63.200 -0.106 0.000 0.921 236 S HN 0.244 nan 8.310 nan 0.000 0.527 237 D N 1.659 121.970 120.400 -0.149 0.000 2.359 237 D HA 0.273 4.912 4.640 -0.003 0.000 0.230 237 D C -0.365 175.852 176.300 -0.139 0.000 1.118 237 D CA -0.198 53.708 54.000 -0.156 0.000 0.844 237 D CB 0.242 40.984 40.800 -0.096 0.000 1.059 237 D HN 0.358 nan 8.370 nan 0.000 0.493 238 L N 2.847 123.933 121.223 -0.229 0.000 3.202 238 L HA 0.155 4.493 4.340 -0.003 0.000 0.278 238 L C 0.518 177.384 176.870 -0.007 0.000 1.268 238 L CA -0.425 54.354 54.840 -0.102 0.000 1.034 238 L CB 0.282 42.233 42.059 -0.180 0.000 1.407 238 L HN 0.285 nan 8.230 nan 0.000 0.581 239 S N -0.747 114.941 115.700 -0.020 0.000 2.552 239 S HA 0.072 4.540 4.470 -0.003 0.000 0.289 239 S C 0.739 175.402 174.600 0.106 0.000 1.304 239 S CA -0.214 58.025 58.200 0.065 0.000 1.063 239 S CB 1.263 64.488 63.200 0.043 0.000 0.848 239 S HN 0.521 nan 8.310 nan 0.000 0.499 240 Q N -0.822 119.080 119.800 0.169 0.000 2.362 240 Q HA -0.237 4.101 4.340 -0.003 0.000 0.220 240 Q C 0.414 176.504 176.000 0.150 0.000 0.713 240 Q CA 0.933 56.828 55.803 0.154 0.000 1.345 240 Q CB -1.935 26.852 28.738 0.082 0.000 1.570 240 Q HN 1.139 nan 8.270 nan 0.000 0.701 241 A N -0.245 122.688 122.820 0.188 0.000 2.406 241 A HA 0.467 4.786 4.320 -0.003 0.000 0.243 241 A C 0.161 177.887 177.584 0.237 0.000 1.082 241 A CA 0.060 52.229 52.037 0.219 0.000 0.786 241 A CB 0.738 19.928 19.000 0.316 0.000 1.029 241 A HN 0.179 nan 8.150 nan 0.000 0.495 242 V N 2.585 122.630 119.914 0.220 0.000 2.311 242 V HA 0.283 4.402 4.120 -0.003 0.000 0.275 242 V C 0.086 176.343 176.094 0.272 0.000 1.022 242 V CA 0.171 62.593 62.300 0.203 0.000 0.830 242 V CB 0.534 32.439 31.823 0.137 0.000 1.012 242 V HN 0.729 nan 8.190 nan 0.000 0.452 243 L N 3.397 124.785 121.223 0.275 0.000 3.168 243 L HA 0.368 4.707 4.340 -0.003 0.000 0.277 243 L C 0.817 177.810 176.870 0.204 0.000 1.245 243 L CA -0.064 54.958 54.840 0.302 0.000 1.035 243 L CB 0.286 42.596 42.059 0.418 0.000 1.399 243 L HN 0.551 nan 8.230 nan 0.000 0.580 244 E N 1.969 122.259 120.200 0.151 0.000 2.652 244 E HA -0.100 4.249 4.350 -0.003 0.000 0.255 244 E C 0.120 176.767 176.600 0.079 0.000 0.952 244 E CA 0.236 56.695 56.400 0.100 0.000 0.947 244 E CB 0.102 29.851 29.700 0.082 0.000 0.912 244 E HN 0.280 nan 8.360 nan 0.000 0.489 245 N N 0.150 118.882 118.700 0.053 0.000 2.800 245 N HA -0.187 4.551 4.740 -0.003 0.000 0.250 245 N C -0.613 174.899 175.510 0.003 0.000 1.078 245 N CA 0.677 53.742 53.050 0.025 0.000 0.804 245 N CB -2.122 36.379 38.487 0.024 0.000 1.135 245 N HN 0.336 nan 8.380 nan 0.000 0.565 246 C N 0.696 120.001 119.300 0.008 0.000 2.595 246 C HA 0.467 4.925 4.460 -0.003 0.000 0.384 246 C C 1.419 176.296 174.990 -0.189 0.000 1.289 246 C CA -0.350 58.592 59.018 -0.128 0.000 2.372 246 C CB 1.310 28.925 27.740 -0.208 0.000 2.593 246 C HN 0.441 nan 8.230 nan 0.000 0.639 247 S N 0.516 116.014 115.700 -0.338 0.000 2.474 247 S HA 0.611 5.079 4.470 -0.003 0.000 0.321 247 S C -0.789 173.563 174.600 -0.414 0.000 1.080 247 S CA -0.472 57.583 58.200 -0.242 0.000 1.106 247 S CB -0.034 63.079 63.200 -0.145 0.000 0.984 247 S HN 0.512 nan 8.310 nan 0.000 0.464 248 F N 3.723 123.642 119.950 -0.051 0.000 2.848 248 F HA 0.386 4.912 4.527 -0.003 0.000 0.321 248 F C 0.711 176.488 175.800 -0.038 0.000 1.281 248 F CA -0.719 57.258 58.000 -0.037 0.000 1.209 248 F CB 0.481 39.463 39.000 -0.031 0.000 1.152 248 F HN 0.347 nan 8.300 nan 0.000 0.521 249 K N 0.943 121.380 120.400 0.062 0.000 2.383 249 K HA 0.095 4.413 4.320 -0.003 0.000 0.286 249 K C 0.285 176.908 176.600 0.039 0.000 1.051 249 K CA 0.100 56.408 56.287 0.036 0.000 0.974 249 K CB -0.040 32.462 32.500 0.002 0.000 0.968 249 K HN 0.466 nan 8.250 nan 0.000 0.475 250 N N 0.522 119.243 118.700 0.035 0.000 2.754 250 N HA -0.175 4.563 4.740 -0.003 0.000 0.248 250 N C -1.019 174.524 175.510 0.054 0.000 1.093 250 N CA 0.411 53.479 53.050 0.030 0.000 0.699 250 N CB -0.776 37.722 38.487 0.018 0.000 1.016 250 N HN 0.421 nan 8.380 nan 0.000 0.552 251 S N 0.198 115.953 115.700 0.092 0.000 2.693 251 S HA 0.626 5.094 4.470 -0.003 0.000 0.276 251 S C 0.437 175.100 174.600 0.105 0.000 1.192 251 S CA -0.504 57.773 58.200 0.129 0.000 0.994 251 S CB 1.498 64.852 63.200 0.256 0.000 1.012 251 S HN 0.197 nan 8.310 nan 0.000 0.550 252 I N 1.943 122.580 120.570 0.112 0.000 2.382 252 I HA 0.272 4.440 4.170 -0.003 0.000 0.285 252 I C -0.192 176.001 176.117 0.127 0.000 1.007 252 I CA -0.138 61.224 61.300 0.104 0.000 1.142 252 I CB 0.860 38.908 38.000 0.079 0.000 1.289 252 I HN 0.464 nan 8.210 nan 0.000 0.453 253 L N 4.160 125.478 121.223 0.159 0.000 2.808 253 L HA 0.245 4.584 4.340 -0.003 0.000 0.246 253 L C 0.262 177.231 176.870 0.165 0.000 1.153 253 L CA -0.332 54.625 54.840 0.195 0.000 0.956 253 L CB -0.400 41.827 42.059 0.281 0.000 1.270 253 L HN 0.560 nan 8.230 nan 0.000 0.528 254 N N 2.164 120.952 118.700 0.146 0.000 2.217 254 N HA -0.125 4.614 4.740 -0.003 0.000 0.268 254 N C 0.647 176.182 175.510 0.042 0.000 1.290 254 N CA 0.721 53.840 53.050 0.116 0.000 0.831 254 N CB 0.113 38.664 38.487 0.106 0.000 1.057 254 N HN 0.235 nan 8.380 nan 0.000 0.481 255 E N -1.880 118.324 120.200 0.008 0.000 3.370 255 E HA -0.266 4.082 4.350 -0.003 0.000 0.291 255 E C -0.518 176.016 176.600 -0.109 0.000 0.916 255 E CA 0.473 56.841 56.400 -0.055 0.000 0.981 255 E CB -1.611 28.062 29.700 -0.045 0.000 1.498 255 E HN 0.549 nan 8.360 nan 0.000 0.452 256 C N 1.453 120.673 119.300 -0.134 0.000 2.676 256 C HA 0.159 4.618 4.460 -0.003 0.000 0.416 256 C C 0.951 175.692 174.990 -0.415 0.000 1.299 256 C CA -0.624 58.206 59.018 -0.313 0.000 2.048 256 C CB 0.090 27.570 27.740 -0.433 0.000 2.713 256 C HN 0.299 nan 8.230 nan 0.000 0.624 257 N N 1.440 119.855 118.700 -0.476 0.000 2.439 257 N HA 0.310 5.048 4.740 -0.003 0.000 0.249 257 N C -0.719 174.484 175.510 -0.512 0.000 1.003 257 N CA -0.320 52.512 53.050 -0.363 0.000 0.942 257 N CB 0.203 38.564 38.487 -0.209 0.000 1.115 257 N HN 0.525 nan 8.380 nan 0.000 0.505 258 F N 1.330 121.162 119.950 -0.197 0.000 2.772 258 F HA 0.304 4.829 4.527 -0.003 0.000 0.302 258 F C 0.647 176.448 175.800 0.001 0.000 1.136 258 F CA -0.699 57.240 58.000 -0.101 0.000 1.322 258 F CB -0.014 38.881 39.000 -0.176 0.000 0.967 258 F HN 0.297 nan 8.300 nan 0.000 0.513 259 C N 0.841 120.217 119.300 0.127 0.000 2.590 259 C HA -0.090 4.368 4.460 -0.003 0.000 0.411 259 C C 0.998 176.178 174.990 0.315 0.000 1.420 259 C CA 0.357 59.478 59.018 0.172 0.000 1.643 259 C CB -1.913 25.951 27.740 0.207 0.000 2.528 259 C HN 0.766 nan 8.230 nan 0.000 0.606 260 Y N -0.395 119.970 120.300 0.108 0.000 4.538 260 Y HA -0.309 4.240 4.550 -0.003 0.000 0.225 260 Y C 1.240 177.216 175.900 0.126 0.000 1.074 260 Y CA 0.656 58.816 58.100 0.100 0.000 1.942 260 Y CB -1.839 36.661 38.460 0.068 0.000 1.618 260 Y HN 0.913 nan 8.280 nan 0.000 0.642 261 A N 0.498 123.483 122.820 0.275 0.000 2.313 261 A HA 0.502 4.820 4.320 -0.003 0.000 0.261 261 A C 0.388 178.104 177.584 0.220 0.000 1.090 261 A CA -0.020 52.183 52.037 0.276 0.000 0.807 261 A CB 0.347 19.579 19.000 0.387 0.000 1.055 261 A HN 0.323 nan 8.150 nan 0.000 0.492 262 N N 0.537 119.359 118.700 0.204 0.000 2.485 262 N HA 0.431 5.170 4.740 -0.003 0.000 0.243 262 N C -0.928 174.674 175.510 0.153 0.000 0.987 262 N CA -0.224 52.918 53.050 0.154 0.000 0.940 262 N CB 0.380 38.948 38.487 0.135 0.000 1.122 262 N HN 0.435 nan 8.380 nan 0.000 0.509 263 L N 1.855 123.141 121.223 0.105 0.000 3.218 263 L HA 0.271 4.609 4.340 -0.003 0.000 0.279 263 L C 0.365 177.244 176.870 0.017 0.000 1.287 263 L CA -0.292 54.589 54.840 0.068 0.000 1.024 263 L CB 0.024 42.073 42.059 -0.017 0.000 1.409 263 L HN 0.423 nan 8.230 nan 0.000 0.580 264 S N -0.634 115.086 115.700 0.034 0.000 2.549 264 S HA 0.103 4.572 4.470 -0.003 0.000 0.286 264 S C 0.947 175.551 174.600 0.007 0.000 1.314 264 S CA -0.401 57.806 58.200 0.012 0.000 1.062 264 S CB 0.361 63.577 63.200 0.027 0.000 0.865 264 S HN 0.520 nan 8.310 nan 0.000 0.498 265 N N -1.113 117.577 118.700 -0.016 0.000 2.741 265 N HA -0.166 4.573 4.740 -0.003 0.000 0.251 265 N C -0.573 174.922 175.510 -0.024 0.000 1.112 265 N CA 0.903 53.943 53.050 -0.017 0.000 0.750 265 N CB -2.146 36.343 38.487 0.003 0.000 1.119 265 N HN 0.682 nan 8.380 nan 0.000 0.561 266 C N 1.407 120.681 119.300 -0.043 0.000 2.536 266 C HA 0.343 4.802 4.460 -0.003 0.000 0.396 266 C C 1.116 176.061 174.990 -0.075 0.000 1.279 266 C CA -0.710 58.301 59.018 -0.012 0.000 2.148 266 C CB 0.144 27.919 27.740 0.058 0.000 2.584 266 C HN 0.169 nan 8.230 nan 0.000 0.579 267 I N 4.389 124.950 120.570 -0.015 0.000 2.301 267 I HA 0.325 4.494 4.170 -0.003 0.000 0.292 267 I C 0.139 176.266 176.117 0.016 0.000 1.046 267 I CA -0.276 61.001 61.300 -0.038 0.000 1.282 267 I CB -0.034 37.955 38.000 -0.019 0.000 1.409 267 I HN 0.496 nan 8.210 nan 0.000 0.484 268 I N 6.922 127.413 120.570 -0.131 0.000 2.390 268 I HA 0.356 4.525 4.170 -0.003 0.000 0.283 268 I C 0.438 176.509 176.117 -0.076 0.000 1.016 268 I CA -0.480 60.749 61.300 -0.117 0.000 1.151 268 I CB 0.996 38.752 38.000 -0.406 0.000 1.293 268 I HN 0.463 nan 8.210 nan 0.000 0.458 269 R N 5.745 126.239 120.500 -0.010 0.000 2.587 269 R HA 0.771 5.110 4.340 -0.003 0.000 0.283 269 R C -1.242 175.033 176.300 -0.041 0.000 1.472 269 R CA -0.155 55.924 56.100 -0.036 0.000 1.578 269 R CB 0.816 31.108 30.300 -0.013 0.000 1.130 269 R HN 0.727 nan 8.270 nan 0.000 0.602 270 A N 3.062 125.808 122.820 -0.124 0.000 2.587 270 A HA 0.443 4.762 4.320 -0.003 0.000 0.293 270 A C -1.172 176.309 177.584 -0.172 0.000 1.087 270 A CA -0.837 51.149 52.037 -0.085 0.000 0.692 270 A CB 1.235 20.233 19.000 -0.002 0.000 1.291 270 A HN 0.493 nan 8.150 nan 0.000 0.407 271 L N 2.219 123.430 121.223 -0.020 0.000 2.418 271 L HA 0.265 4.604 4.340 -0.003 0.000 0.274 271 L C -0.267 176.733 176.870 0.218 0.000 1.135 271 L CA 0.055 54.937 54.840 0.069 0.000 0.870 271 L CB -0.132 41.989 42.059 0.103 0.000 1.154 271 L HN 0.729 nan 8.230 nan 0.000 0.462 272 F N 0.422 120.479 119.950 0.180 0.000 2.818 272 F HA 0.412 4.937 4.527 -0.003 0.000 0.369 272 F C 0.216 176.106 175.800 0.150 0.000 1.327 272 F CA -2.306 55.809 58.000 0.190 0.000 1.211 272 F CB -1.064 38.104 39.000 0.280 0.000 1.036 272 F HN 0.358 nan 8.300 nan 0.000 0.510 273 E N 2.256 122.686 120.200 0.384 0.000 2.498 273 E HA 0.061 4.409 4.350 -0.003 0.000 0.252 273 E C 0.929 177.600 176.600 0.117 0.000 1.025 273 E CA 0.797 57.348 56.400 0.252 0.000 0.938 273 E CB -0.146 29.703 29.700 0.249 0.000 0.947 273 E HN 0.387 nan 8.360 nan 0.000 0.478 274 N N 2.396 121.106 118.700 0.017 0.000 2.708 274 N HA -0.204 4.535 4.740 -0.003 0.000 0.251 274 N C -1.123 174.336 175.510 -0.085 0.000 1.123 274 N CA 1.061 54.077 53.050 -0.056 0.000 0.739 274 N CB -1.076 37.375 38.487 -0.060 0.000 1.113 274 N HN 0.334 nan 8.380 nan 0.000 0.561 275 S N 0.849 116.507 115.700 -0.070 0.000 2.531 275 S HA 0.109 4.577 4.470 -0.003 0.000 0.279 275 S C 0.512 174.942 174.600 -0.285 0.000 1.305 275 S CA -0.403 57.711 58.200 -0.143 0.000 1.058 275 S CB 1.151 64.328 63.200 -0.038 0.000 0.899 275 S HN 0.246 nan 8.310 nan 0.000 0.493 276 N N 2.058 120.573 118.700 -0.308 0.000 2.500 276 N HA 0.254 4.993 4.740 -0.003 0.000 0.236 276 N C -1.007 174.350 175.510 -0.256 0.000 1.022 276 N CA -0.536 52.380 53.050 -0.224 0.000 0.935 276 N CB -0.165 38.239 38.487 -0.138 0.000 1.147 276 N HN 0.464 nan 8.380 nan 0.000 0.512 277 F N 0.510 120.487 119.950 0.044 0.000 2.730 277 F HA 0.271 4.796 4.527 -0.003 0.000 0.295 277 F C 1.152 176.934 175.800 -0.030 0.000 1.143 277 F CA -0.416 57.610 58.000 0.043 0.000 1.367 277 F CB -0.114 38.883 39.000 -0.006 0.000 0.970 277 F HN 0.180 nan 8.300 nan 0.000 0.514 278 S N 1.115 116.846 115.700 0.052 0.000 2.575 278 S HA -0.096 4.372 4.470 -0.003 0.000 0.295 278 S C 0.848 175.333 174.600 -0.191 0.000 1.267 278 S CA 0.231 58.399 58.200 -0.053 0.000 1.074 278 S CB -0.300 62.865 63.200 -0.058 0.000 0.829 278 S HN 0.668 nan 8.310 nan 0.000 0.497 279 N N 0.314 118.862 118.700 -0.254 0.000 2.713 279 N HA -0.205 4.534 4.740 -0.003 0.000 0.251 279 N C 0.051 175.399 175.510 -0.269 0.000 1.117 279 N CA 1.073 53.861 53.050 -0.436 0.000 0.770 279 N CB -1.358 36.403 38.487 -1.211 0.000 1.137 279 N HN 0.728 nan 8.380 nan 0.000 0.566 280 S N -0.469 115.195 115.700 -0.061 0.000 2.614 280 S HA 0.273 4.741 4.470 -0.003 0.000 0.265 280 S C 0.156 174.784 174.600 0.046 0.000 1.303 280 S CA -0.775 57.464 58.200 0.065 0.000 1.000 280 S CB 1.488 64.819 63.200 0.218 0.000 0.935 280 S HN 0.275 nan 8.310 nan 0.000 0.551 281 N N 0.970 119.712 118.700 0.070 0.000 2.462 281 N HA 0.301 5.039 4.740 -0.003 0.000 0.242 281 N C -0.588 174.940 175.510 0.030 0.000 1.010 281 N CA -0.457 52.622 53.050 0.048 0.000 0.939 281 N CB -0.011 38.513 38.487 0.062 0.000 1.127 281 N HN 0.722 nan 8.380 nan 0.000 0.509 282 L N 2.363 123.589 121.223 0.005 0.000 3.014 282 L HA 0.294 4.633 4.340 -0.003 0.000 0.263 282 L C 0.237 177.090 176.870 -0.028 0.000 1.207 282 L CA -0.279 54.543 54.840 -0.030 0.000 1.017 282 L CB 0.099 42.145 42.059 -0.021 0.000 1.360 282 L HN 0.318 nan 8.230 nan 0.000 0.560 283 K N 1.687 122.081 120.400 -0.010 0.000 2.491 283 K HA -0.041 4.278 4.320 -0.003 0.000 0.279 283 K C 0.459 177.052 176.600 -0.011 0.000 1.026 283 K CA 0.278 56.561 56.287 -0.007 0.000 1.070 283 K CB 0.010 32.513 32.500 0.006 0.000 0.887 283 K HN 0.189 nan 8.250 nan 0.000 0.481 284 N N -0.812 117.885 118.700 -0.006 0.000 2.778 284 N HA -0.219 4.520 4.740 -0.003 0.000 0.249 284 N C -0.452 175.042 175.510 -0.026 0.000 1.069 284 N CA 1.251 54.306 53.050 0.008 0.000 0.831 284 N CB -1.261 37.238 38.487 0.019 0.000 1.142 284 N HN 0.687 nan 8.380 nan 0.000 0.573 285 A N 0.210 122.983 122.820 -0.078 0.000 2.332 285 A HA 0.584 4.902 4.320 -0.003 0.000 0.258 285 A C 0.566 178.027 177.584 -0.206 0.000 1.087 285 A CA 0.212 52.132 52.037 -0.194 0.000 0.802 285 A CB 0.962 19.753 19.000 -0.348 0.000 1.042 285 A HN 0.212 nan 8.150 nan 0.000 0.489 286 S N -0.177 115.356 115.700 -0.279 0.000 2.552 286 S HA 0.599 5.067 4.470 -0.003 0.000 0.314 286 S C -0.548 173.881 174.600 -0.286 0.000 1.099 286 S CA -0.505 57.593 58.200 -0.171 0.000 1.070 286 S CB 0.075 63.235 63.200 -0.067 0.000 0.998 286 S HN 0.470 nan 8.310 nan 0.000 0.474 287 F N 2.636 122.570 119.950 -0.026 0.000 2.693 287 F HA 0.358 4.884 4.527 -0.003 0.000 0.303 287 F C 1.233 176.996 175.800 -0.062 0.000 1.097 287 F CA -0.406 57.565 58.000 -0.048 0.000 1.330 287 F CB 0.237 39.251 39.000 0.024 0.000 1.067 287 F HN 0.375 nan 8.300 nan 0.000 0.565 288 K N 0.701 121.153 120.400 0.086 0.000 2.511 288 K HA 0.093 4.411 4.320 -0.003 0.000 0.277 288 K C 1.269 177.872 176.600 0.004 0.000 1.025 288 K CA 1.134 57.447 56.287 0.044 0.000 1.112 288 K CB -0.153 32.358 32.500 0.020 0.000 0.859 288 K HN 0.468 nan 8.250 nan 0.000 0.485 289 G N 1.901 110.696 108.800 -0.007 0.000 2.176 289 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.253 289 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.253 289 G C 0.211 175.060 174.900 -0.085 0.000 0.979 289 G CA 0.244 45.322 45.100 -0.035 0.000 0.641 289 G HN 0.561 nan 8.290 nan 0.000 0.530 290 S N -0.199 115.416 115.700 -0.142 0.000 2.634 290 S HA 0.796 5.265 4.470 -0.003 0.000 0.261 290 S C 0.448 174.868 174.600 -0.300 0.000 1.271 290 S CA 0.577 58.548 58.200 -0.383 0.000 0.985 290 S CB 1.528 64.249 63.200 -0.798 0.000 0.968 290 S HN 1.908 nan 8.310 nan 0.000 0.568 291 S N 0.010 115.497 115.700 -0.355 0.000 2.597 291 S HA 0.601 5.069 4.470 -0.003 0.000 0.274 291 S C -1.525 173.282 174.600 0.345 0.000 1.132 291 S CA -1.090 57.133 58.200 0.038 0.000 0.835 291 S CB 0.602 63.785 63.200 -0.029 0.000 1.092 291 S HN 0.862 nan 8.310 nan 0.000 0.457 292 Y N -0.663 119.811 120.300 0.290 0.000 2.605 292 Y HA 0.817 5.365 4.550 -0.002 0.000 0.343 292 Y C 0.261 176.214 175.900 0.089 0.000 1.036 292 Y CA -1.357 56.878 58.100 0.225 0.000 1.065 292 Y CB 0.655 39.254 38.460 0.231 0.000 1.288 292 Y HN 0.511 nan 8.280 nan 0.000 0.481 293 I N 0.035 120.692 120.570 0.145 0.000 2.512 293 I HA 0.009 4.178 4.170 -0.003 0.000 0.247 293 I C 1.963 178.062 176.117 -0.030 0.000 1.094 293 I CA 0.986 62.279 61.300 -0.011 0.000 1.427 293 I CB 0.248 38.258 38.000 0.017 0.000 1.149 293 I HN 0.852 nan 8.210 nan 0.000 0.438 294 Q N -1.029 118.804 119.800 0.056 0.000 2.519 294 Q HA 0.121 4.459 4.340 -0.003 0.000 0.248 294 Q C -0.518 175.386 176.000 -0.160 0.000 0.804 294 Q CA -0.062 55.628 55.803 -0.187 0.000 0.979 294 Q CB 0.800 29.187 28.738 -0.585 0.000 1.282 294 Q HN 0.279 nan 8.270 nan 0.000 0.558 295 Y N 2.316 122.724 120.300 0.180 0.000 2.353 295 Y HA 0.458 5.006 4.550 -0.002 0.000 0.340 295 Y C -2.230 173.409 175.900 -0.434 0.000 0.972 295 Y CA -3.027 55.033 58.100 -0.066 0.000 1.157 295 Y CB 0.906 39.333 38.460 -0.055 0.000 1.157 295 Y HN 0.164 nan 8.280 nan 0.000 0.495 296 P HA 0.132 nan 4.420 nan 0.000 0.274 296 P C -2.542 174.346 177.300 -0.688 0.000 1.237 296 P CA -1.538 60.753 63.100 -1.347 0.000 0.793 296 P CB 0.225 31.394 31.700 -0.885 0.000 0.977 297 P HA 0.191 nan 4.420 nan 0.000 0.272 297 P C -0.377 176.757 177.300 -0.276 0.000 1.230 297 P CA 0.168 63.005 63.100 -0.439 0.000 0.788 297 P CB 0.518 31.867 31.700 -0.585 0.000 0.949 298 I N 2.216 122.715 120.570 -0.119 0.000 2.342 298 I HA 0.169 4.337 4.170 -0.003 0.000 0.291 298 I C 1.235 177.356 176.117 0.007 0.000 1.010 298 I CA -0.162 61.091 61.300 -0.079 0.000 1.308 298 I CB 0.493 38.450 38.000 -0.071 0.000 1.400 298 I HN 0.177 nan 8.210 nan 0.000 0.488 299 L N 5.725 126.920 121.223 -0.047 0.000 3.069 299 L HA 0.269 4.608 4.340 -0.003 0.000 0.271 299 L C 0.313 177.161 176.870 -0.037 0.000 1.201 299 L CA -0.188 54.629 54.840 -0.037 0.000 1.015 299 L CB -0.313 41.670 42.059 -0.126 0.000 1.371 299 L HN 0.583 nan 8.230 nan 0.000 0.574 300 N N 2.493 121.172 118.700 -0.036 0.000 2.414 300 N HA -0.052 4.687 4.740 -0.003 0.000 0.268 300 N C 0.055 175.539 175.510 -0.043 0.000 1.286 300 N CA 0.364 53.394 53.050 -0.034 0.000 0.896 300 N CB 0.410 38.878 38.487 -0.031 0.000 1.093 300 N HN 0.292 nan 8.380 nan 0.000 0.480 301 E N -1.893 118.288 120.200 -0.032 0.000 3.673 301 E HA -0.246 4.102 4.350 -0.003 0.000 0.309 301 E C -0.288 176.280 176.600 -0.053 0.000 0.819 301 E CA 0.337 56.714 56.400 -0.039 0.000 1.111 301 E CB -1.134 28.531 29.700 -0.058 0.000 1.561 301 E HN 0.736 nan 8.360 nan 0.000 0.450 302 A N 1.290 124.086 122.820 -0.041 0.000 2.386 302 A HA 0.216 4.535 4.320 -0.003 0.000 0.248 302 A C 0.151 177.722 177.584 -0.021 0.000 1.082 302 A CA -0.025 51.995 52.037 -0.027 0.000 0.789 302 A CB 0.567 19.567 19.000 -0.001 0.000 1.025 302 A HN 0.139 nan 8.150 nan 0.000 0.490 303 D N 2.017 122.411 120.400 -0.011 0.000 2.412 303 D HA 0.291 4.929 4.640 -0.003 0.000 0.224 303 D C 0.187 176.478 176.300 -0.015 0.000 1.093 303 D CA -0.254 53.742 54.000 -0.007 0.000 0.850 303 D CB 0.880 41.684 40.800 0.006 0.000 1.046 303 D HN 0.293 nan 8.370 nan 0.000 0.507 304 L N 2.936 124.138 121.223 -0.035 0.000 2.640 304 L HA 0.089 4.427 4.340 -0.003 0.000 0.230 304 L C 0.662 177.492 176.870 -0.066 0.000 1.123 304 L CA 0.212 55.027 54.840 -0.042 0.000 0.900 304 L CB -0.488 41.530 42.059 -0.069 0.000 1.146 304 L HN 0.303 nan 8.230 nan 0.000 0.484 305 T N 1.278 115.798 114.554 -0.057 0.000 2.750 305 T HA 0.204 4.552 4.350 -0.003 0.000 0.277 305 T C 1.375 176.033 174.700 -0.071 0.000 0.996 305 T CA 1.161 63.221 62.100 -0.067 0.000 1.195 305 T CB 0.340 69.193 68.868 -0.026 0.000 0.963 305 T HN 0.641 nan 8.240 nan 0.000 0.516 306 G N 2.157 110.876 108.800 -0.136 0.000 2.179 306 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.260 306 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.260 306 G C 0.298 175.179 174.900 -0.031 0.000 0.977 306 G CA -0.016 45.026 45.100 -0.098 0.000 0.641 306 G HN 1.214 nan 8.290 nan 0.000 0.533 307 A N -0.123 122.668 122.820 -0.049 0.000 2.351 307 A HA 0.724 5.042 4.320 -0.003 0.000 0.257 307 A C 0.431 178.072 177.584 0.095 0.000 1.087 307 A CA -0.165 51.889 52.037 0.029 0.000 0.798 307 A CB 0.393 19.421 19.000 0.048 0.000 1.033 307 A HN 0.758 nan 8.150 nan 0.000 0.488 308 I N 3.088 123.753 120.570 0.159 0.000 2.297 308 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 308 I C 0.257 176.518 176.117 0.239 0.000 1.033 308 I CA 0.026 61.450 61.300 0.206 0.000 1.253 308 I CB 0.257 38.355 38.000 0.163 0.000 1.396 308 I HN 0.629 nan 8.210 nan 0.000 0.476 309 I N 5.880 126.564 120.570 0.190 0.000 3.076 309 I HA 0.716 4.884 4.170 -0.003 0.000 0.313 309 I C -0.410 175.782 176.117 0.124 0.000 1.053 309 I CA -0.928 60.473 61.300 0.167 0.000 1.048 309 I CB 1.961 39.979 38.000 0.029 0.000 1.264 309 I HN 0.493 nan 8.210 nan 0.000 0.498 310 I N -1.517 119.111 120.570 0.097 0.000 2.828 310 I HA 0.689 4.858 4.170 -0.003 0.000 0.302 310 I C -2.801 173.357 176.117 0.068 0.000 1.101 310 I CA -2.653 58.701 61.300 0.090 0.000 1.031 310 I CB 1.767 39.834 38.000 0.112 0.000 1.231 310 I HN 0.292 nan 8.210 nan 0.000 0.427 311 P HA 0.171 nan 4.420 nan 0.000 0.265 311 P C 0.735 178.063 177.300 0.047 0.000 1.187 311 P CA 1.235 64.355 63.100 0.033 0.000 0.766 311 P CB 0.684 32.394 31.700 0.016 0.000 0.820 312 G N 1.543 110.373 108.800 0.050 0.000 2.279 312 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.223 312 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.223 312 G C 0.192 175.228 174.900 0.227 0.000 1.015 312 G CA -0.279 44.883 45.100 0.104 0.000 0.621 312 G HN 0.469 nan 8.290 nan 0.000 0.506 313 M N 1.678 121.352 119.600 0.123 0.000 2.239 313 M HA 0.431 4.909 4.480 -0.003 0.000 0.348 313 M C 0.393 176.648 176.300 -0.074 0.000 1.239 313 M CA 0.123 55.406 55.300 -0.028 0.000 1.114 313 M CB 1.420 33.930 32.600 -0.151 0.000 1.641 313 M HN -0.026 nan 8.290 nan 0.000 0.453 314 V N 5.731 125.560 119.914 -0.142 0.000 2.432 314 V HA 0.138 4.257 4.120 -0.003 0.000 0.275 314 V C 0.746 176.764 176.094 -0.126 0.000 1.043 314 V CA -0.180 62.052 62.300 -0.114 0.000 0.925 314 V CB 1.159 32.905 31.823 -0.128 0.000 0.985 314 V HN 0.798 nan 8.190 nan 0.000 0.466 315 L N 3.131 124.301 121.223 -0.088 0.000 2.700 315 L HA 0.205 4.543 4.340 -0.003 0.000 0.234 315 L C 0.978 177.816 176.870 -0.055 0.000 1.156 315 L CA 0.022 54.807 54.840 -0.092 0.000 0.946 315 L CB 0.302 42.302 42.059 -0.098 0.000 1.216 315 L HN 0.612 nan 8.230 nan 0.000 0.493 316 S N 0.891 116.566 115.700 -0.042 0.000 2.575 316 S HA 0.193 4.661 4.470 -0.003 0.000 0.295 316 S C 1.398 175.992 174.600 -0.011 0.000 1.267 316 S CA 0.690 58.881 58.200 -0.014 0.000 1.074 316 S CB 0.678 63.866 63.200 -0.020 0.000 0.829 316 S HN 0.666 nan 8.310 nan 0.000 0.497 317 G N 1.750 110.561 108.800 0.018 0.000 2.189 317 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.267 317 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.267 317 G C 0.225 175.140 174.900 0.024 0.000 0.975 317 G CA 0.060 45.173 45.100 0.023 0.000 0.644 317 G HN 1.244 nan 8.290 nan 0.000 0.537 318 A N -0.291 122.534 122.820 0.009 0.000 2.371 318 A HA 0.719 5.037 4.320 -0.003 0.000 0.257 318 A C 0.423 178.024 177.584 0.029 0.000 1.089 318 A CA -0.187 51.839 52.037 -0.017 0.000 0.794 318 A CB 0.423 19.375 19.000 -0.079 0.000 1.029 318 A HN 0.745 nan 8.150 nan 0.000 0.488 319 I N 2.426 123.009 120.570 0.022 0.000 2.315 319 I HA 0.163 4.332 4.170 -0.003 0.000 0.291 319 I C 0.442 176.544 176.117 -0.025 0.000 1.006 319 I CA 0.022 61.372 61.300 0.084 0.000 1.265 319 I CB 1.111 39.154 38.000 0.071 0.000 1.387 319 I HN 0.631 nan 8.210 nan 0.000 0.475 320 L N 5.414 126.578 121.223 -0.097 0.000 2.638 320 L HA 0.435 4.774 4.340 -0.003 0.000 0.232 320 L C 1.064 177.882 176.870 -0.087 0.000 1.099 320 L CA -0.076 54.600 54.840 -0.274 0.000 0.883 320 L CB -0.363 41.247 42.059 -0.748 0.000 1.136 320 L HN 0.907 nan 8.230 nan 0.000 0.492 321 G N 0.944 109.801 108.800 0.094 0.000 2.814 321 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.677 321 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.677 321 G C -0.993 173.980 174.900 0.121 0.000 1.429 321 G CA -0.753 44.398 45.100 0.085 0.000 0.868 321 G HN 0.112 nan 8.290 nan 0.000 0.553 322 D N -0.798 119.649 120.400 0.078 0.000 2.348 322 D HA 0.419 5.058 4.640 -0.003 0.000 0.249 322 D C 0.983 177.308 176.300 0.041 0.000 1.110 322 D CA -0.151 53.891 54.000 0.071 0.000 0.967 322 D CB 1.366 42.192 40.800 0.043 0.000 1.139 322 D HN 0.584 nan 8.370 nan 0.000 0.466 323 V N 2.095 122.039 119.914 0.050 0.000 2.421 323 V HA 0.015 4.133 4.120 -0.003 0.000 0.271 323 V C 1.541 177.659 176.094 0.039 0.000 1.031 323 V CA 0.111 62.436 62.300 0.042 0.000 1.032 323 V CB 0.159 32.019 31.823 0.063 0.000 1.009 323 V HN 0.416 nan 8.190 nan 0.000 0.477 324 K N 3.331 123.754 120.400 0.039 0.000 2.005 324 K HA 0.008 4.327 4.320 -0.003 0.000 0.206 324 K C 0.705 177.343 176.600 0.064 0.000 1.044 324 K CA 1.102 57.420 56.287 0.051 0.000 0.942 324 K CB 0.273 32.811 32.500 0.063 0.000 0.727 324 K HN 0.943 nan 8.250 nan 0.000 0.439 325 E N 0.250 120.504 120.200 0.090 0.000 2.195 325 E HA 0.170 4.519 4.350 -0.003 0.000 0.271 325 E C 0.123 176.776 176.600 0.088 0.000 0.923 325 E CA -0.422 56.029 56.400 0.086 0.000 0.790 325 E CB 1.577 31.334 29.700 0.095 0.000 1.155 325 E HN -0.140 nan 8.360 nan 0.000 0.402 326 L N 1.431 122.695 121.223 0.067 0.000 2.249 326 L HA 0.197 4.535 4.340 -0.003 0.000 0.207 326 L C 0.735 177.640 176.870 0.058 0.000 1.090 326 L CA 1.627 56.504 54.840 0.062 0.000 0.802 326 L CB -0.152 41.939 42.059 0.052 0.000 0.947 326 L HN 0.682 nan 8.230 nan 0.000 0.453 327 F N -1.713 118.266 119.950 0.050 0.000 2.551 327 F HA 0.749 5.275 4.527 -0.003 0.000 0.316 327 F C 0.673 176.493 175.800 0.034 0.000 1.089 327 F CA -1.216 56.806 58.000 0.037 0.000 0.915 327 F CB 0.822 39.833 39.000 0.018 0.000 1.186 327 F HN -0.182 nan 8.300 nan 0.000 0.456 328 S N 0.577 116.292 115.700 0.025 0.000 2.652 328 S HA 0.536 5.004 4.470 -0.003 0.000 0.270 328 S C 1.274 175.860 174.600 -0.022 0.000 1.243 328 S CA 0.499 58.696 58.200 -0.007 0.000 0.999 328 S CB 1.527 64.716 63.200 -0.019 0.000 0.973 328 S HN 1.191 nan 8.310 nan 0.000 0.544 329 E N 0.694 120.867 120.200 -0.045 0.000 2.389 329 E HA 0.044 4.392 4.350 -0.003 0.000 0.199 329 E C 1.503 178.078 176.600 -0.041 0.000 0.978 329 E CA 0.268 56.646 56.400 -0.037 0.000 0.912 329 E CB -0.294 29.383 29.700 -0.039 0.000 0.907 329 E HN 0.447 nan 8.360 nan 0.000 0.494 330 K N -0.002 120.364 120.400 -0.057 0.000 2.057 330 K HA -0.066 4.253 4.320 -0.003 0.000 0.207 330 K C 1.381 177.961 176.600 -0.033 0.000 1.049 330 K CA 1.203 57.460 56.287 -0.050 0.000 0.931 330 K CB -0.156 32.304 32.500 -0.066 0.000 0.714 330 K HN 0.411 nan 8.250 nan 0.000 0.440 331 S N -0.185 115.498 115.700 -0.028 0.000 2.765 331 S HA -0.128 4.340 4.470 -0.003 0.000 0.266 331 S C 0.424 175.016 174.600 -0.014 0.000 1.302 331 S CA 1.014 59.203 58.200 -0.018 0.000 1.274 331 S CB -1.184 62.006 63.200 -0.016 0.000 1.559 331 S HN 0.399 nan 8.310 nan 0.000 0.658 332 N N 1.096 119.785 118.700 -0.018 0.000 2.204 332 N HA 0.260 4.999 4.740 -0.003 0.000 0.219 332 N C -0.078 175.430 175.510 -0.004 0.000 1.151 332 N CA 0.924 53.968 53.050 -0.011 0.000 0.867 332 N CB 1.457 39.936 38.487 -0.014 0.000 1.043 332 N HN 0.745 nan 8.380 nan 0.000 0.516 333 T N -1.751 112.800 114.554 -0.004 0.000 2.903 333 T HA 0.658 5.006 4.350 -0.003 0.000 0.299 333 T C -1.067 173.655 174.700 0.037 0.000 1.093 333 T CA -0.649 61.462 62.100 0.019 0.000 1.002 333 T CB 1.345 70.215 68.868 0.002 0.000 1.127 333 T HN -0.108 nan 8.240 nan 0.000 0.488 334 I N 3.454 124.063 120.570 0.065 0.000 2.436 334 I HA 0.363 4.532 4.170 -0.003 0.000 0.289 334 I C 0.012 176.192 176.117 0.105 0.000 1.010 334 I CA -1.097 60.242 61.300 0.064 0.000 1.098 334 I CB 1.865 39.890 38.000 0.041 0.000 1.266 334 I HN 0.654 nan 8.210 nan 0.000 0.434 335 N N 6.432 125.199 118.700 0.112 0.000 2.497 335 N HA 0.286 5.024 4.740 -0.003 0.000 0.271 335 N C -0.950 174.587 175.510 0.046 0.000 1.142 335 N CA -0.259 52.864 53.050 0.121 0.000 0.965 335 N CB 2.063 40.627 38.487 0.130 0.000 1.077 335 N HN 0.271 nan 8.380 nan 0.000 0.462 336 L N 2.091 123.308 121.223 -0.010 0.000 2.457 336 L HA 0.390 4.729 4.340 -0.003 0.000 0.266 336 L C 0.780 177.590 176.870 -0.100 0.000 0.979 336 L CA 0.161 54.978 54.840 -0.039 0.000 0.857 336 L CB 0.788 42.814 42.059 -0.054 0.000 1.213 336 L HN 0.843 nan 8.230 nan 0.000 0.418 337 G N 3.876 112.660 108.800 -0.026 0.000 2.652 337 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.318 337 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.318 337 G C 0.728 175.584 174.900 -0.075 0.000 1.295 337 G CA 0.353 45.455 45.100 0.002 0.000 0.999 337 G HN 1.413 nan 8.290 nan 0.000 0.548 338 G N -0.082 108.651 108.800 -0.112 0.000 3.088 338 G HA2 0.408 4.366 3.960 -0.003 0.000 0.212 338 G HA3 0.408 4.366 3.960 -0.003 0.000 0.212 338 G C 0.837 175.508 174.900 -0.383 0.000 1.173 338 G CA 1.688 46.679 45.100 -0.181 0.000 0.779 338 G HN 1.777 nan 8.290 nan 0.000 0.540 339 C N -2.102 116.953 119.300 -0.409 0.000 2.668 339 C HA 0.919 5.378 4.460 -0.003 0.000 0.355 339 C C -0.922 173.722 174.990 -0.577 0.000 1.277 339 C CA -1.934 56.766 59.018 -0.529 0.000 1.787 339 C CB 0.787 28.370 27.740 -0.261 0.000 2.233 339 C HN 0.169 nan 8.230 nan 0.000 0.495 340 Y N 0.200 120.499 120.300 -0.002 0.000 2.409 340 Y HA 0.681 5.229 4.550 -0.003 0.000 0.343 340 Y C 0.216 176.123 175.900 0.011 0.000 0.973 340 Y CA -1.277 56.825 58.100 0.004 0.000 1.064 340 Y CB 0.961 39.425 38.460 0.008 0.000 1.207 340 Y HN 0.524 nan 8.280 nan 0.000 0.452 341 I N 3.022 123.686 120.570 0.157 0.000 2.297 341 I HA 0.175 4.343 4.170 -0.003 0.000 0.291 341 I C -0.404 175.768 176.117 0.093 0.000 1.033 341 I CA -0.392 60.967 61.300 0.099 0.000 1.253 341 I CB 0.896 38.932 38.000 0.060 0.000 1.396 341 I HN 0.607 nan 8.210 nan 0.000 0.476 342 D N 6.605 127.056 120.400 0.086 0.000 2.256 342 D HA 0.339 4.977 4.640 -0.003 0.000 0.250 342 D C 0.014 176.337 176.300 0.039 0.000 1.093 342 D CA -0.106 53.929 54.000 0.058 0.000 0.882 342 D CB 1.088 41.923 40.800 0.058 0.000 1.185 342 D HN 0.432 nan 8.370 nan 0.000 0.437 343 L N 2.892 124.129 121.223 0.023 0.000 3.218 343 L HA 0.206 4.545 4.340 -0.003 0.000 0.279 343 L C 0.976 177.850 176.870 0.007 0.000 1.287 343 L CA -0.158 54.691 54.840 0.015 0.000 1.024 343 L CB 0.405 42.471 42.059 0.012 0.000 1.409 343 L HN 0.328 nan 8.230 nan 0.000 0.580 344 S N -0.774 114.930 115.700 0.007 0.000 2.458 344 S HA 0.047 4.516 4.470 -0.003 0.000 0.223 344 S C 0.743 175.343 174.600 -0.001 0.000 1.019 344 S CA 0.471 58.671 58.200 0.000 0.000 0.937 344 S CB 0.223 63.422 63.200 -0.002 0.000 0.788 344 S HN 0.388 nan 8.310 nan 0.000 0.511 345 D N 1.855 122.256 120.400 0.001 0.000 2.772 345 D HA 0.273 4.911 4.640 -0.003 0.000 0.272 345 D C -0.054 176.242 176.300 -0.007 0.000 1.314 345 D CA -0.092 53.905 54.000 -0.004 0.000 0.835 345 D CB 0.312 41.109 40.800 -0.006 0.000 1.080 345 D HN 0.476 nan 8.370 nan 0.000 0.482 346 I N -2.141 118.427 120.570 -0.005 0.000 2.488 346 I HA 0.299 4.467 4.170 -0.003 0.000 0.299 346 I C 0.205 176.317 176.117 -0.008 0.000 0.984 346 I CA -0.860 60.436 61.300 -0.008 0.000 1.250 346 I CB 1.285 39.282 38.000 -0.004 0.000 1.389 346 I HN -0.302 nan 8.210 nan 0.000 0.488 347 Q N 3.804 123.597 119.800 -0.011 0.000 3.047 347 Q HA 0.083 4.422 4.340 -0.003 0.000 0.273 347 Q C -0.461 175.535 176.000 -0.006 0.000 1.243 347 Q CA 0.165 55.962 55.803 -0.010 0.000 0.929 347 Q CB -0.641 28.090 28.738 -0.013 0.000 1.721 347 Q HN 0.661 nan 8.270 nan 0.000 0.471 348 E N 0.601 120.798 120.200 -0.004 0.000 2.365 348 E HA -0.267 4.081 4.350 -0.003 0.000 0.237 348 E C -0.452 176.148 176.600 0.000 0.000 1.238 348 E CA 0.431 56.830 56.400 -0.002 0.000 0.718 348 E CB -0.952 28.747 29.700 -0.002 0.000 1.218 348 E HN 0.423 nan 8.360 nan 0.000 0.387 349 N N 0.272 118.972 118.700 0.000 0.000 2.594 349 N HA 0.130 4.868 4.740 -0.003 0.000 0.280 349 N C -0.096 175.417 175.510 0.005 0.000 1.156 349 N CA -0.436 52.615 53.050 0.003 0.000 0.831 349 N CB 0.843 39.330 38.487 -0.001 0.000 1.379 349 N HN 0.019 nan 8.380 nan 0.000 0.536 350 I N 3.571 124.147 120.570 0.011 0.000 2.423 350 I HA -0.117 4.052 4.170 -0.003 0.000 0.254 350 I C 1.437 177.563 176.117 0.017 0.000 1.151 350 I CA 1.336 62.645 61.300 0.015 0.000 1.421 350 I CB 0.080 38.094 38.000 0.024 0.000 1.079 350 I HN 0.687 nan 8.210 nan 0.000 0.431 351 L N -0.164 121.067 121.223 0.015 0.000 2.201 351 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 351 L C 2.512 179.383 176.870 0.001 0.000 1.105 351 L CA 1.293 56.140 54.840 0.011 0.000 0.775 351 L CB -0.879 41.183 42.059 0.006 0.000 0.913 351 L HN 0.418 nan 8.230 nan 0.000 0.440 352 S N -0.175 115.522 115.700 -0.005 0.000 2.474 352 S HA -0.094 4.374 4.470 -0.003 0.000 0.235 352 S C 1.515 176.103 174.600 -0.020 0.000 0.997 352 S CA 0.885 59.076 58.200 -0.015 0.000 0.949 352 S CB -0.521 62.668 63.200 -0.019 0.000 0.766 352 S HN 0.374 nan 8.310 nan 0.000 0.517 353 V N -1.939 117.968 119.914 -0.011 0.000 3.444 353 V HA 0.511 4.630 4.120 -0.003 0.000 0.308 353 V C 0.682 176.768 176.094 -0.014 0.000 1.371 353 V CA -0.054 62.237 62.300 -0.014 0.000 1.141 353 V CB -0.632 31.188 31.823 -0.004 0.000 1.037 353 V HN 0.470 nan 8.190 nan 0.000 0.433 354 L N 0.618 121.835 121.223 -0.010 0.000 3.066 354 L HA 0.555 4.894 4.340 -0.003 0.000 0.265 354 L C -0.082 176.783 176.870 -0.009 0.000 1.232 354 L CA 0.087 54.920 54.840 -0.013 0.000 1.031 354 L CB 0.490 42.556 42.059 0.012 0.000 1.379 354 L HN 0.220 nan 8.230 nan 0.000 0.563 355 D N -0.121 120.276 120.400 -0.005 0.000 2.454 355 D HA 0.160 4.798 4.640 -0.003 0.000 0.247 355 D C 0.533 176.837 176.300 0.008 0.000 1.129 355 D CA -0.233 53.789 54.000 0.036 0.000 0.877 355 D CB 0.876 41.690 40.800 0.024 0.000 1.082 355 D HN -0.112 nan 8.370 nan 0.000 0.537 356 N N 2.237 120.944 118.700 0.011 0.000 2.494 356 N HA -0.066 4.672 4.740 -0.003 0.000 0.182 356 N C 0.663 176.034 175.510 -0.231 0.000 1.076 356 N CA 0.560 53.526 53.050 -0.140 0.000 0.908 356 N CB 0.174 38.511 38.487 -0.249 0.000 0.967 356 N HN 0.536 nan 8.380 nan 0.000 0.449 357 Y N -0.240 120.020 120.300 -0.066 0.000 2.441 357 Y HA 0.042 4.591 4.550 -0.002 0.000 0.288 357 Y C 2.338 178.101 175.900 -0.229 0.000 1.118 357 Y CA 1.106 59.144 58.100 -0.103 0.000 1.215 357 Y CB 0.278 38.720 38.460 -0.031 0.000 1.118 357 Y HN 0.111 nan 8.280 nan 0.000 0.547 358 T N -3.451 111.014 114.554 -0.147 0.000 3.004 358 T HA 0.242 4.590 4.350 -0.003 0.000 0.266 358 T C 0.514 175.127 174.700 -0.144 0.000 0.986 358 T CA -0.217 61.751 62.100 -0.220 0.000 0.902 358 T CB 0.097 68.726 68.868 -0.399 0.000 1.118 358 T HN 0.038 nan 8.240 nan 0.000 0.522 359 K N 1.058 121.391 120.400 -0.111 0.000 3.165 359 K HA 0.370 4.688 4.320 -0.003 0.000 0.206 359 K C 1.110 177.648 176.600 -0.103 0.000 1.123 359 K CA -0.092 56.132 56.287 -0.104 0.000 0.978 359 K CB 0.946 33.396 32.500 -0.083 0.000 0.749 359 K HN 0.104 nan 8.250 nan 0.000 0.454 360 S N 2.351 117.989 115.700 -0.103 0.000 2.383 360 S HA -0.174 4.294 4.470 -0.003 0.000 0.229 360 S C 1.698 176.250 174.600 -0.080 0.000 1.030 360 S CA 2.057 60.207 58.200 -0.083 0.000 1.002 360 S CB -0.121 63.036 63.200 -0.072 0.000 0.829 360 S HN 0.589 nan 8.310 nan 0.000 0.467 361 N N 0.340 118.930 118.700 -0.182 0.000 2.609 361 N HA -0.067 4.672 4.740 -0.003 0.000 0.190 361 N C 0.711 175.990 175.510 -0.385 0.000 1.157 361 N CA 0.619 53.370 53.050 -0.499 0.000 0.918 361 N CB -0.146 37.868 38.487 -0.789 0.000 0.978 361 N HN 0.363 nan 8.380 nan 0.000 0.448 362 K N -0.241 120.049 120.400 -0.183 0.000 2.477 362 K HA 0.123 4.442 4.320 -0.003 0.000 0.208 362 K C -0.116 176.451 176.600 -0.055 0.000 1.117 362 K CA -0.138 56.082 56.287 -0.111 0.000 1.039 362 K CB 0.859 33.300 32.500 -0.099 0.000 0.937 362 K HN 0.097 nan 8.250 nan 0.000 0.570 363 S N 1.620 117.292 115.700 -0.047 0.000 2.474 363 S HA 0.236 4.704 4.470 -0.003 0.000 0.276 363 S C 1.199 175.788 174.600 -0.018 0.000 1.227 363 S CA -0.434 57.744 58.200 -0.036 0.000 1.050 363 S CB 0.383 63.553 63.200 -0.050 0.000 0.939 363 S HN 0.297 nan 8.310 nan 0.000 0.490 364 I N 5.504 126.066 120.570 -0.013 0.000 2.676 364 I HA -0.082 4.086 4.170 -0.003 0.000 0.259 364 I C 1.433 177.545 176.117 -0.007 0.000 1.194 364 I CA 0.936 62.238 61.300 0.002 0.000 1.473 364 I CB 0.052 38.062 38.000 0.017 0.000 1.096 364 I HN 0.742 nan 8.210 nan 0.000 0.443 365 L N -0.253 120.940 121.223 -0.050 0.000 2.056 365 L HA -0.210 4.129 4.340 -0.003 0.000 0.207 365 L C 2.479 179.309 176.870 -0.066 0.000 1.078 365 L CA 0.755 55.529 54.840 -0.111 0.000 0.749 365 L CB -0.761 41.169 42.059 -0.215 0.000 0.901 365 L HN 0.306 nan 8.230 nan 0.000 0.433 366 L N -0.186 121.006 121.223 -0.051 0.000 2.012 366 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 366 L C 2.484 179.350 176.870 -0.006 0.000 1.073 366 L CA 2.182 57.004 54.840 -0.029 0.000 0.748 366 L CB -0.811 41.237 42.059 -0.018 0.000 0.891 366 L HN 0.155 nan 8.230 nan 0.000 0.431 367 T N -0.313 114.241 114.554 -0.000 0.000 2.652 367 T HA -0.245 4.104 4.350 -0.003 0.000 0.267 367 T C 1.892 176.600 174.700 0.013 0.000 1.039 367 T CA 2.258 64.356 62.100 -0.002 0.000 1.153 367 T CB -0.297 68.572 68.868 0.000 0.000 0.863 367 T HN 0.324 nan 8.240 nan 0.000 0.428 368 M N 1.221 120.846 119.600 0.043 0.000 2.080 368 M HA -0.077 4.401 4.480 -0.003 0.000 0.260 368 M C 1.959 178.334 176.300 0.126 0.000 1.068 368 M CA 1.345 56.704 55.300 0.098 0.000 1.109 368 M CB -0.422 32.278 32.600 0.167 0.000 1.342 368 M HN 0.073 nan 8.290 nan 0.000 0.405 369 N N -0.424 118.341 118.700 0.108 0.000 2.463 369 N HA -0.032 4.707 4.740 -0.003 0.000 0.181 369 N C 1.509 177.067 175.510 0.080 0.000 1.078 369 N CA 1.372 54.499 53.050 0.128 0.000 0.902 369 N CB -0.281 38.272 38.487 0.111 0.000 0.970 369 N HN 0.466 nan 8.380 nan 0.000 0.451 370 T N -2.885 111.695 114.554 0.044 0.000 3.107 370 T HA 0.102 4.450 4.350 -0.003 0.000 0.249 370 T C 0.867 175.585 174.700 0.031 0.000 1.096 370 T CA -0.416 61.699 62.100 0.026 0.000 1.012 370 T CB -0.273 68.592 68.868 -0.005 0.000 0.977 370 T HN 0.089 nan 8.240 nan 0.000 0.527 371 S N 1.532 117.257 115.700 0.043 0.000 2.579 371 S HA 0.254 4.722 4.470 -0.003 0.000 0.275 371 S C -0.344 174.348 174.600 0.154 0.000 1.345 371 S CA -0.803 57.432 58.200 0.060 0.000 1.031 371 S CB 0.380 63.581 63.200 0.001 0.000 0.892 371 S HN 0.243 nan 8.310 nan 0.000 0.529 372 D N 1.243 121.799 120.400 0.259 0.000 2.361 372 D HA 0.133 4.771 4.640 -0.003 0.000 0.239 372 D C 0.910 177.298 176.300 0.147 0.000 1.200 372 D CA -0.455 53.660 54.000 0.191 0.000 0.915 372 D CB 0.327 41.227 40.800 0.167 0.000 1.170 372 D HN 0.557 nan 8.370 nan 0.000 0.444 373 D N 0.383 120.812 120.400 0.048 0.000 2.172 373 D HA -0.211 4.427 4.640 -0.003 0.000 0.196 373 D C 1.807 178.075 176.300 -0.053 0.000 0.999 373 D CA 1.348 55.352 54.000 0.006 0.000 0.856 373 D CB -0.084 40.708 40.800 -0.013 0.000 0.934 373 D HN 0.575 nan 8.370 nan 0.000 0.453 374 K N 0.017 120.316 120.400 -0.169 0.000 2.360 374 K HA -0.162 4.157 4.320 -0.003 0.000 0.201 374 K C 1.025 177.397 176.600 -0.380 0.000 1.046 374 K CA 1.016 57.109 56.287 -0.324 0.000 0.945 374 K CB -0.373 31.834 32.500 -0.489 0.000 0.750 374 K HN 0.194 nan 8.250 nan 0.000 0.464 375 Y N 1.076 121.380 120.300 0.007 0.000 2.495 375 Y HA 0.193 4.742 4.550 -0.003 0.000 0.293 375 Y C 1.086 176.995 175.900 0.014 0.000 1.186 375 Y CA -0.563 57.547 58.100 0.016 0.000 1.266 375 Y CB -0.243 38.223 38.460 0.010 0.000 1.101 375 Y HN 0.113 nan 8.280 nan 0.000 0.517 376 N N -0.179 118.566 118.700 0.077 0.000 2.094 376 N HA -0.243 4.495 4.740 -0.003 0.000 0.191 376 N C 1.914 177.430 175.510 0.009 0.000 1.023 376 N CA 1.451 54.508 53.050 0.012 0.000 0.857 376 N CB -0.464 38.011 38.487 -0.020 0.000 1.013 376 N HN 0.491 nan 8.380 nan 0.000 0.426 377 H N 0.778 119.835 119.070 -0.021 0.000 2.387 377 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 377 H C 0.646 175.983 175.328 0.015 0.000 1.090 377 H CA 1.248 57.287 56.048 -0.014 0.000 1.332 377 H CB 0.296 30.052 29.762 -0.010 0.000 1.386 377 H HN 0.273 nan 8.280 nan 0.000 0.516 378 D N 0.498 120.982 120.400 0.140 0.000 2.178 378 D HA -0.104 4.535 4.640 -0.003 0.000 0.202 378 D C 2.107 178.443 176.300 0.061 0.000 0.974 378 D CA 0.614 54.680 54.000 0.110 0.000 0.841 378 D CB 0.113 41.022 40.800 0.183 0.000 0.953 378 D HN 0.432 nan 8.370 nan 0.000 0.478 379 K N 0.692 121.129 120.400 0.061 0.000 2.009 379 K HA -0.100 4.218 4.320 -0.003 0.000 0.210 379 K C 2.309 178.988 176.600 0.133 0.000 1.049 379 K CA 0.759 57.111 56.287 0.108 0.000 0.929 379 K CB -0.227 32.293 32.500 0.033 0.000 0.714 379 K HN -0.034 nan 8.250 nan 0.000 0.440 380 V N 1.468 121.351 119.914 -0.051 0.000 2.282 380 V HA -0.298 3.820 4.120 -0.003 0.000 0.249 380 V C 2.446 178.513 176.094 -0.045 0.000 1.057 380 V CA 2.044 64.317 62.300 -0.046 0.000 1.032 380 V CB -0.562 31.143 31.823 -0.197 0.000 0.645 380 V HN 0.339 nan 8.190 nan 0.000 0.447 381 R N 0.095 120.544 120.500 -0.085 0.000 2.092 381 R HA -0.109 4.229 4.340 -0.003 0.000 0.231 381 R C 2.295 178.581 176.300 -0.023 0.000 1.119 381 R CA 1.464 57.527 56.100 -0.063 0.000 0.970 381 R CB -0.436 29.837 30.300 -0.046 0.000 0.864 381 R HN 0.491 nan 8.270 nan 0.000 0.440 382 A N 0.627 123.459 122.820 0.020 0.000 1.933 382 A HA -0.092 4.227 4.320 -0.003 0.000 0.218 382 A C 2.311 179.898 177.584 0.005 0.000 1.175 382 A CA 1.617 53.674 52.037 0.033 0.000 0.628 382 A CB -0.690 18.354 19.000 0.073 0.000 0.814 382 A HN 0.532 nan 8.150 nan 0.000 0.444 383 A N -0.081 122.745 122.820 0.010 0.000 1.873 383 A HA -0.152 4.167 4.320 -0.003 0.000 0.215 383 A C 1.909 179.314 177.584 -0.298 0.000 1.186 383 A CA 1.501 53.441 52.037 -0.160 0.000 0.616 383 A CB -0.545 18.304 19.000 -0.250 0.000 0.823 383 A HN 0.610 nan 8.150 nan 0.000 0.442 384 E N -0.402 119.669 120.200 -0.214 0.000 2.160 384 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 384 E C 1.877 178.360 176.600 -0.196 0.000 0.991 384 E CA 1.098 57.364 56.400 -0.222 0.000 0.810 384 E CB -0.116 29.499 29.700 -0.141 0.000 0.742 384 E HN 0.529 nan 8.360 nan 0.000 0.466 385 E N 0.692 120.814 120.200 -0.130 0.000 2.107 385 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 385 E C 2.145 178.673 176.600 -0.121 0.000 0.982 385 E CA 0.369 56.710 56.400 -0.098 0.000 0.809 385 E CB -0.169 29.505 29.700 -0.044 0.000 0.756 385 E HN 0.154 nan 8.360 nan 0.000 0.459 386 L N 1.849 122.993 121.223 -0.132 0.000 2.046 386 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 386 L C 2.347 179.080 176.870 -0.229 0.000 1.077 386 L CA 1.408 56.175 54.840 -0.121 0.000 0.747 386 L CB -0.684 41.346 42.059 -0.049 0.000 0.896 386 L HN 0.184 nan 8.230 nan 0.000 0.432 387 I N -3.236 117.065 120.570 -0.447 0.000 2.567 387 I HA -0.236 3.932 4.170 -0.003 0.000 0.257 387 I C 2.054 177.909 176.117 -0.436 0.000 1.184 387 I CA 1.320 62.155 61.300 -0.774 0.000 1.451 387 I CB -0.633 36.435 38.000 -1.553 0.000 1.089 387 I HN 0.200 nan 8.210 nan 0.000 0.441 388 K N 1.514 121.758 120.400 -0.260 0.000 2.288 388 K HA -0.025 4.293 4.320 -0.003 0.000 0.201 388 K C 1.748 178.312 176.600 -0.060 0.000 1.048 388 K CA 1.019 57.230 56.287 -0.127 0.000 0.956 388 K CB 0.011 32.454 32.500 -0.094 0.000 0.746 388 K HN 0.451 nan 8.250 nan 0.000 0.461 389 K N 0.384 120.747 120.400 -0.061 0.000 2.393 389 K HA 0.136 4.455 4.320 -0.003 0.000 0.193 389 K C 0.284 176.894 176.600 0.016 0.000 1.026 389 K CA 0.207 56.484 56.287 -0.017 0.000 1.064 389 K CB 0.391 32.881 32.500 -0.017 0.000 0.833 389 K HN 0.075 nan 8.250 nan 0.000 0.521 390 I N 2.447 123.039 120.570 0.036 0.000 2.301 390 I HA -0.011 4.157 4.170 -0.003 0.000 0.292 390 I C 0.457 176.659 176.117 0.142 0.000 1.046 390 I CA -0.467 60.900 61.300 0.112 0.000 1.282 390 I CB 1.140 39.271 38.000 0.218 0.000 1.409 390 I HN -0.019 nan 8.210 nan 0.000 0.484 391 S N 6.753 122.512 115.700 0.099 0.000 2.545 391 S HA 0.315 4.783 4.470 -0.003 0.000 0.275 391 S C 1.020 175.676 174.600 0.093 0.000 1.299 391 S CA -0.672 57.581 58.200 0.088 0.000 1.048 391 S CB 0.993 64.226 63.200 0.054 0.000 0.938 391 S HN 0.628 nan 8.310 nan 0.000 0.496 392 L N 2.292 123.569 121.223 0.089 0.000 2.275 392 L HA -0.024 4.315 4.340 -0.003 0.000 0.215 392 L C 2.337 179.226 176.870 0.032 0.000 1.119 392 L CA 1.281 56.157 54.840 0.061 0.000 0.790 392 L CB -0.618 41.471 42.059 0.049 0.000 0.919 392 L HN 0.776 nan 8.230 nan 0.000 0.443 393 D N 0.543 120.962 120.400 0.031 0.000 2.144 393 D HA -0.219 4.420 4.640 -0.003 0.000 0.199 393 D C 1.985 178.295 176.300 0.017 0.000 0.984 393 D CA 1.263 55.275 54.000 0.019 0.000 0.834 393 D CB 0.167 40.978 40.800 0.018 0.000 0.955 393 D HN 0.287 nan 8.370 nan 0.000 0.465 394 E N -0.986 119.230 120.200 0.026 0.000 2.153 394 E HA -0.132 4.217 4.350 -0.003 0.000 0.194 394 E C 1.241 177.847 176.600 0.010 0.000 0.988 394 E CA 0.431 56.843 56.400 0.021 0.000 0.811 394 E CB 0.074 29.794 29.700 0.033 0.000 0.746 394 E HN 0.252 nan 8.360 nan 0.000 0.466 395 L N -0.194 121.035 121.223 0.011 0.000 2.612 395 L HA 0.144 4.482 4.340 -0.003 0.000 0.230 395 L C 1.663 178.521 176.870 -0.019 0.000 1.140 395 L CA 0.402 55.232 54.840 -0.017 0.000 0.896 395 L CB -0.451 41.592 42.059 -0.027 0.000 1.065 395 L HN 0.011 nan 8.230 nan 0.000 0.447 396 A N -0.283 122.534 122.820 -0.005 0.000 1.873 396 A HA 0.186 4.505 4.320 -0.003 0.000 0.215 396 A C 1.618 179.206 177.584 0.007 0.000 1.186 396 A CA 0.982 53.018 52.037 -0.001 0.000 0.616 396 A CB -0.455 18.545 19.000 0.000 0.000 0.823 396 A HN 0.333 nan 8.150 nan 0.000 0.442 397 A N -1.745 121.080 122.820 0.008 0.000 2.327 397 A HA 0.448 4.767 4.320 -0.003 0.000 0.255 397 A C 0.929 178.558 177.584 0.075 0.000 1.099 397 A CA -0.071 51.983 52.037 0.028 0.000 0.801 397 A CB -0.284 18.726 19.000 0.016 0.000 1.062 397 A HN 0.577 nan 8.150 nan 0.000 0.496 398 F N 0.841 120.727 119.950 -0.106 0.000 2.063 398 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 398 F C 1.569 177.301 175.800 -0.114 0.000 1.109 398 F CA 2.453 60.382 58.000 -0.118 0.000 1.212 398 F CB -0.529 38.352 39.000 -0.199 0.000 0.973 398 F HN 0.652 nan 8.300 nan 0.000 0.480 399 R N -0.634 119.746 120.500 -0.200 0.000 3.109 399 R HA -0.187 4.151 4.340 -0.003 0.000 0.241 399 R C -1.986 173.986 176.300 -0.546 0.000 0.882 399 R CA 0.350 56.272 56.100 -0.296 0.000 0.604 399 R CB -1.922 28.280 30.300 -0.163 0.000 1.040 399 R HN 0.340 nan 8.270 nan 0.000 0.480 400 P HA -0.188 nan 4.420 nan 0.000 0.217 400 P C 0.927 177.785 177.300 -0.737 0.000 1.150 400 P CA 1.397 63.902 63.100 -0.993 0.000 0.832 400 P CB -0.048 30.925 31.700 -1.211 0.000 0.787 401 Y N -0.219 119.859 120.300 -0.369 0.000 2.200 401 Y HA -0.112 4.436 4.550 -0.003 0.000 0.290 401 Y C 2.650 178.430 175.900 -0.200 0.000 1.137 401 Y CA 0.695 58.641 58.100 -0.258 0.000 1.163 401 Y CB -1.651 36.739 38.460 -0.116 0.000 0.988 401 Y HN -0.263 nan 8.280 nan 0.000 0.518 402 V N 0.337 120.196 119.914 -0.093 0.000 2.295 402 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 402 V C 2.275 178.217 176.094 -0.253 0.000 1.049 402 V CA 1.773 64.003 62.300 -0.117 0.000 1.024 402 V CB -0.438 31.324 31.823 -0.102 0.000 0.648 402 V HN 0.321 nan 8.190 nan 0.000 0.447 403 K N -0.393 119.685 120.400 -0.537 0.000 2.057 403 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 403 K C 2.098 178.255 176.600 -0.737 0.000 1.049 403 K CA 1.725 57.522 56.287 -0.817 0.000 0.931 403 K CB -0.560 30.939 32.500 -1.669 0.000 0.714 403 K HN 0.456 nan 8.250 nan 0.000 0.440 404 M N 1.126 120.300 119.600 -0.709 0.000 2.159 404 M HA -0.142 4.336 4.480 -0.003 0.000 0.263 404 M C 1.925 178.245 176.300 0.033 0.000 1.063 404 M CA 1.475 56.631 55.300 -0.240 0.000 1.110 404 M CB 0.057 32.539 32.600 -0.196 0.000 1.374 404 M HN -0.033 nan 8.290 nan 0.000 0.411 405 S N 0.728 116.465 115.700 0.062 0.000 2.368 405 S HA -0.100 4.369 4.470 -0.003 0.000 0.224 405 S C 1.676 176.230 174.600 -0.077 0.000 1.029 405 S CA 0.961 59.211 58.200 0.083 0.000 0.988 405 S CB -0.359 62.881 63.200 0.067 0.000 0.838 405 S HN 0.359 nan 8.310 nan 0.000 0.462 406 L N 1.692 122.859 121.223 -0.093 0.000 2.017 406 L HA -0.018 4.320 4.340 -0.003 0.000 0.208 406 L C 2.617 179.487 176.870 0.000 0.000 1.073 406 L CA 1.792 56.589 54.840 -0.071 0.000 0.745 406 L CB -1.659 40.435 42.059 0.059 0.000 0.894 406 L HN 0.310 nan 8.230 nan 0.000 0.432 407 A N -0.838 122.020 122.820 0.063 0.000 1.873 407 A HA -0.191 4.128 4.320 -0.003 0.000 0.215 407 A C 1.998 179.668 177.584 0.142 0.000 1.186 407 A CA 1.655 53.804 52.037 0.187 0.000 0.616 407 A CB -0.600 18.622 19.000 0.369 0.000 0.823 407 A HN 0.399 nan 8.150 nan 0.000 0.442 408 D N 0.066 120.531 120.400 0.109 0.000 2.104 408 D HA -0.094 4.544 4.640 -0.003 0.000 0.194 408 D C 2.194 178.494 176.300 -0.001 0.000 0.994 408 D CA 1.830 55.879 54.000 0.082 0.000 0.830 408 D CB -0.321 40.537 40.800 0.097 0.000 0.959 408 D HN 0.399 nan 8.370 nan 0.000 0.452 409 S N -0.688 114.919 115.700 -0.156 0.000 2.446 409 S HA 0.026 4.495 4.470 -0.003 0.000 0.225 409 S C 1.112 175.493 174.600 -0.364 0.000 1.016 409 S CA 0.242 58.237 58.200 -0.343 0.000 0.943 409 S CB 0.106 62.902 63.200 -0.672 0.000 0.786 409 S HN 0.150 nan 8.310 nan 0.000 0.508 410 F N 1.087 120.963 119.950 -0.124 0.000 2.682 410 F HA 0.363 4.888 4.527 -0.003 0.000 0.308 410 F C 1.073 176.905 175.800 0.053 0.000 1.093 410 F CA -0.720 57.154 58.000 -0.211 0.000 1.244 410 F CB 0.022 38.914 39.000 -0.180 0.000 1.052 410 F HN -0.073 nan 8.300 nan 0.000 0.573 411 S N 1.348 117.189 115.700 0.234 0.000 2.506 411 S HA 0.413 4.881 4.470 -0.003 0.000 0.245 411 S C 0.009 174.684 174.600 0.125 0.000 1.088 411 S CA -0.196 58.111 58.200 0.178 0.000 1.099 411 S CB -0.668 62.618 63.200 0.144 0.000 0.805 411 S HN 0.180 nan 8.310 nan 0.000 0.461 412 I N -2.733 117.949 120.570 0.187 0.000 3.074 412 I HA 0.552 4.720 4.170 -0.003 0.000 0.310 412 I C -0.461 175.733 176.117 0.129 0.000 1.153 412 I CA -1.657 59.701 61.300 0.097 0.000 0.993 412 I CB 0.350 38.435 38.000 0.141 0.000 1.237 412 I HN -0.031 nan 8.210 nan 0.000 0.443 413 H N 2.779 121.937 119.070 0.147 0.000 2.928 413 H HA 0.206 4.761 4.556 -0.002 0.000 0.338 413 H C -1.637 173.700 175.328 0.015 0.000 1.047 413 H CA -0.537 55.553 56.048 0.071 0.000 1.435 413 H CB 0.439 30.226 29.762 0.040 0.000 1.428 413 H HN 0.529 nan 8.280 nan 0.000 0.590 414 P HA -0.023 nan 4.420 nan 0.000 0.267 414 P C 0.155 177.399 177.300 -0.093 0.000 1.289 414 P CA 0.547 63.599 63.100 -0.079 0.000 0.866 414 P CB 0.397 31.959 31.700 -0.229 0.000 1.309 415 Y N -0.702 119.677 120.300 0.131 0.000 2.457 415 Y HA -0.024 4.525 4.550 -0.002 0.000 0.292 415 Y C 2.239 178.183 175.900 0.073 0.000 1.125 415 Y CA 0.116 58.270 58.100 0.089 0.000 1.254 415 Y CB -0.977 37.570 38.460 0.144 0.000 1.012 415 Y HN -0.163 nan 8.280 nan 0.000 0.555 416 L N 0.650 121.998 121.223 0.207 0.000 2.042 416 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 416 L C 1.328 178.266 176.870 0.113 0.000 1.076 416 L CA 1.668 56.580 54.840 0.119 0.000 0.749 416 L CB -0.910 41.137 42.059 -0.019 0.000 0.893 416 L HN 0.261 nan 8.230 nan 0.000 0.432 417 N N -0.376 118.400 118.700 0.126 0.000 2.449 417 N HA -0.040 4.699 4.740 -0.003 0.000 0.191 417 N C 0.148 175.701 175.510 0.073 0.000 1.161 417 N CA 0.158 53.269 53.050 0.101 0.000 0.863 417 N CB -0.552 38.001 38.487 0.109 0.000 0.980 417 N HN 0.331 nan 8.380 nan 0.000 0.458 418 N N 0.416 119.162 118.700 0.076 0.000 2.589 418 N HA 0.312 5.050 4.740 -0.003 0.000 0.232 418 N C 0.887 176.431 175.510 0.056 0.000 1.015 418 N CA -0.293 52.788 53.050 0.052 0.000 0.931 418 N CB 0.768 39.279 38.487 0.040 0.000 1.150 418 N HN -0.008 nan 8.380 nan 0.000 0.512 419 A N 3.532 126.381 122.820 0.048 0.000 1.948 419 A HA -0.265 4.054 4.320 -0.003 0.000 0.220 419 A C 2.042 179.659 177.584 0.056 0.000 1.177 419 A CA 1.618 53.686 52.037 0.051 0.000 0.636 419 A CB -0.739 18.286 19.000 0.041 0.000 0.815 419 A HN 0.884 nan 8.150 nan 0.000 0.449 420 N N -0.272 118.452 118.700 0.040 0.000 2.120 420 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 420 N C 1.803 177.352 175.510 0.065 0.000 1.024 420 N CA 1.631 54.704 53.050 0.040 0.000 0.852 420 N CB -0.182 38.306 38.487 0.001 0.000 1.003 420 N HN 0.537 nan 8.380 nan 0.000 0.424 421 I N 1.069 121.661 120.570 0.037 0.000 2.286 421 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 421 I C 2.408 178.628 176.117 0.172 0.000 1.104 421 I CA 0.694 62.017 61.300 0.039 0.000 1.397 421 I CB -0.203 37.752 38.000 -0.075 0.000 1.072 421 I HN 0.177 nan 8.210 nan 0.000 0.417 422 Q N 0.417 120.298 119.800 0.136 0.000 2.124 422 Q HA -0.238 4.101 4.340 -0.003 0.000 0.202 422 Q C 2.111 178.192 176.000 0.135 0.000 0.977 422 Q CA 1.531 57.419 55.803 0.140 0.000 0.850 422 Q CB -0.390 28.412 28.738 0.106 0.000 0.901 422 Q HN 0.602 nan 8.270 nan 0.000 0.429 423 Q N -1.166 118.714 119.800 0.132 0.000 2.172 423 Q HA -0.145 4.194 4.340 -0.003 0.000 0.200 423 Q C 1.708 177.795 176.000 0.146 0.000 0.964 423 Q CA 0.991 56.863 55.803 0.114 0.000 0.855 423 Q CB -0.186 28.612 28.738 0.100 0.000 0.918 423 Q HN 0.451 nan 8.270 nan 0.000 0.444 424 W N 0.468 121.774 121.300 0.010 0.000 2.418 424 W HA -0.079 4.579 4.660 -0.002 0.000 0.292 424 W C 1.448 177.988 176.519 0.036 0.000 1.213 424 W CA 0.832 58.184 57.345 0.011 0.000 1.283 424 W CB -0.067 29.381 29.460 -0.020 0.000 1.119 424 W HN 0.035 nan 8.180 nan 0.000 0.542 425 L N 0.702 121.970 121.223 0.076 0.000 2.217 425 L HA -0.118 4.220 4.340 -0.003 0.000 0.211 425 L C 2.450 179.264 176.870 -0.093 0.000 1.107 425 L CA 1.862 56.649 54.840 -0.088 0.000 0.783 425 L CB -0.615 41.563 42.059 0.197 0.000 0.919 425 L HN 0.140 nan 8.230 nan 0.000 0.442 426 E N 0.451 120.643 120.200 -0.013 0.000 2.051 426 E HA -0.209 4.140 4.350 -0.003 0.000 0.192 426 E C -0.744 175.870 176.600 0.023 0.000 0.991 426 E CA 1.290 57.710 56.400 0.034 0.000 0.799 426 E CB -0.479 29.250 29.700 0.048 0.000 0.748 426 E HN 0.336 nan 8.360 nan 0.000 0.449 427 P HA -0.090 nan 4.420 nan 0.000 0.221 427 P C 1.148 178.425 177.300 -0.039 0.000 1.150 427 P CA 1.107 64.193 63.100 -0.024 0.000 0.800 427 P CB -0.033 31.630 31.700 -0.062 0.000 0.787 428 I N -1.186 119.299 120.570 -0.143 0.000 2.202 428 I HA -0.230 3.939 4.170 -0.003 0.000 0.242 428 I C 2.248 178.382 176.117 0.029 0.000 1.091 428 I CA 1.304 62.518 61.300 -0.143 0.000 1.368 428 I CB -0.855 36.933 38.000 -0.355 0.000 1.058 428 I HN 0.010 nan 8.210 nan 0.000 0.410 429 C N 0.207 119.577 119.300 0.118 0.000 2.440 429 C HA -0.141 4.317 4.460 -0.003 0.000 0.278 429 C C 2.509 177.759 174.990 0.432 0.000 1.295 429 C CA 0.566 59.814 59.018 0.383 0.000 1.738 429 C CB -0.909 27.094 27.740 0.438 0.000 1.987 429 C HN 0.511 nan 8.230 nan 0.000 0.492 430 D N 0.958 121.534 120.400 0.295 0.000 2.103 430 D HA -0.178 4.461 4.640 -0.003 0.000 0.190 430 D C 1.691 178.129 176.300 0.230 0.000 0.997 430 D CA 1.948 56.144 54.000 0.327 0.000 0.833 430 D CB -0.452 40.503 40.800 0.257 0.000 0.961 430 D HN 0.528 nan 8.370 nan 0.000 0.447 431 D N -1.519 118.968 120.400 0.146 0.000 2.097 431 D HA -0.189 4.450 4.640 -0.003 0.000 0.195 431 D C 1.981 178.323 176.300 0.069 0.000 0.989 431 D CA 0.879 54.930 54.000 0.084 0.000 0.827 431 D CB -0.348 40.489 40.800 0.061 0.000 0.966 431 D HN 0.199 nan 8.370 nan 0.000 0.456 432 F N -0.164 119.741 119.950 -0.074 0.000 2.102 432 F HA -0.065 4.460 4.527 -0.003 0.000 0.298 432 F C 1.731 177.345 175.800 -0.309 0.000 1.105 432 F CA 1.277 59.161 58.000 -0.193 0.000 1.239 432 F CB -0.627 38.168 39.000 -0.343 0.000 0.991 432 F HN -0.032 nan 8.300 nan 0.000 0.474 433 F N 0.609 120.365 119.950 -0.324 0.000 2.325 433 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 433 F C 2.293 177.531 175.800 -0.937 0.000 1.090 433 F CA 1.502 59.118 58.000 -0.641 0.000 1.392 433 F CB -0.988 37.724 39.000 -0.480 0.000 1.053 433 F HN 0.037 nan 8.300 nan 0.000 0.521 434 D N -0.219 119.810 120.400 -0.619 0.000 2.104 434 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 434 D C 2.098 178.161 176.300 -0.395 0.000 0.994 434 D CA 1.927 55.643 54.000 -0.472 0.000 0.830 434 D CB -0.180 40.574 40.800 -0.077 0.000 0.959 434 D HN 0.104 nan 8.370 nan 0.000 0.452 435 T N 0.253 114.602 114.554 -0.341 0.000 2.777 435 T HA -0.083 4.266 4.350 -0.003 0.000 0.266 435 T C 1.841 176.355 174.700 -0.310 0.000 1.040 435 T CA 0.515 62.410 62.100 -0.340 0.000 1.141 435 T CB -0.022 68.650 68.868 -0.327 0.000 0.868 435 T HN 0.131 nan 8.240 nan 0.000 0.444 436 I N 1.349 121.707 120.570 -0.354 0.000 2.202 436 I HA -0.062 4.107 4.170 -0.003 0.000 0.242 436 I C 2.286 178.412 176.117 0.015 0.000 1.091 436 I CA 1.285 62.530 61.300 -0.090 0.000 1.368 436 I CB -0.955 36.831 38.000 -0.356 0.000 1.058 436 I HN 0.251 nan 8.210 nan 0.000 0.410 437 M N -0.301 119.156 119.600 -0.237 0.000 2.159 437 M HA -0.142 4.336 4.480 -0.003 0.000 0.263 437 M C 2.494 178.538 176.300 -0.427 0.000 1.063 437 M CA 1.380 56.565 55.300 -0.193 0.000 1.110 437 M CB -1.592 30.896 32.600 -0.187 0.000 1.374 437 M HN 0.221 nan 8.290 nan 0.000 0.411 438 S N -0.563 114.692 115.700 -0.742 0.000 2.357 438 S HA -0.146 4.322 4.470 -0.003 0.000 0.221 438 S C 1.713 176.214 174.600 -0.165 0.000 1.031 438 S CA 0.757 58.525 58.200 -0.721 0.000 0.982 438 S CB -0.383 62.467 63.200 -0.583 0.000 0.853 438 S HN 0.585 nan 8.310 nan 0.000 0.458 439 W N 1.507 122.613 121.300 -0.323 0.000 2.321 439 W HA -0.044 4.614 4.660 -0.002 0.000 0.306 439 W C 1.344 177.685 176.519 -0.298 0.000 1.217 439 W CA 1.087 58.239 57.345 -0.321 0.000 1.257 439 W CB -0.972 28.248 29.460 -0.400 0.000 1.145 439 W HN 0.394 nan 8.180 nan 0.000 0.509 440 F N 0.284 120.144 119.950 -0.151 0.000 2.797 440 F HA 0.086 4.612 4.527 -0.002 0.000 0.302 440 F C 0.866 176.590 175.800 -0.128 0.000 1.130 440 F CA 0.219 58.071 58.000 -0.246 0.000 1.387 440 F CB -1.000 37.881 39.000 -0.199 0.000 1.107 440 F HN -0.308 nan 8.300 nan 0.000 0.577 441 N N 1.518 120.263 118.700 0.076 0.000 2.412 441 N HA -0.087 4.651 4.740 -0.003 0.000 0.258 441 N C 0.375 175.924 175.510 0.067 0.000 1.236 441 N CA 0.696 53.819 53.050 0.121 0.000 0.882 441 N CB -0.010 38.596 38.487 0.198 0.000 1.066 441 N HN 0.102 nan 8.380 nan 0.000 0.465 442 N N 0.157 118.892 118.700 0.059 0.000 2.741 442 N HA -0.194 4.545 4.740 -0.003 0.000 0.251 442 N C -1.183 174.303 175.510 -0.040 0.000 1.112 442 N CA 1.045 54.094 53.050 -0.002 0.000 0.750 442 N CB -1.386 37.107 38.487 0.011 0.000 1.119 442 N HN 0.441 nan 8.380 nan 0.000 0.561 443 S N -0.272 115.416 115.700 -0.019 0.000 2.667 443 S HA 0.609 5.078 4.470 -0.003 0.000 0.292 443 S C 0.492 175.098 174.600 0.010 0.000 1.126 443 S CA -0.761 57.425 58.200 -0.024 0.000 0.881 443 S CB 2.141 65.307 63.200 -0.057 0.000 1.132 443 S HN 0.167 nan 8.310 nan 0.000 0.492 444 I N 2.229 122.801 120.570 0.003 0.000 2.598 444 I HA 0.059 4.227 4.170 -0.003 0.000 0.284 444 I C 0.228 176.345 176.117 0.001 0.000 1.140 444 I CA -0.006 61.286 61.300 -0.015 0.000 1.420 444 I CB 0.420 38.412 38.000 -0.014 0.000 1.387 444 I HN 0.527 nan 8.210 nan 0.000 0.553 445 M N 9.163 128.685 119.600 -0.130 0.000 2.233 445 M HA 0.273 4.751 4.480 -0.003 0.000 0.350 445 M C 0.083 176.162 176.300 -0.369 0.000 1.176 445 M CA 0.013 55.087 55.300 -0.376 0.000 1.150 445 M CB 0.859 33.272 32.600 -0.312 0.000 1.530 445 M HN 0.521 nan 8.290 nan 0.000 0.459 446 M N 3.360 122.567 119.600 -0.655 0.000 2.232 446 M HA 0.228 4.707 4.480 -0.003 0.000 0.321 446 M C -0.817 175.396 176.300 -0.145 0.000 1.101 446 M CA -0.348 54.783 55.300 -0.281 0.000 1.181 446 M CB 0.158 32.608 32.600 -0.250 0.000 1.432 446 M HN 0.675 nan 8.290 nan 0.000 0.457 447 Y N 1.771 122.013 120.300 -0.095 0.000 2.397 447 Y HA 0.488 5.036 4.550 -0.003 0.000 0.335 447 Y C -0.986 174.912 175.900 -0.004 0.000 1.213 447 Y CA 0.067 58.137 58.100 -0.049 0.000 1.391 447 Y CB 0.795 39.250 38.460 -0.008 0.000 1.293 447 Y HN 0.751 nan 8.280 nan 0.000 0.557 448 M N 5.026 124.116 119.600 -0.849 0.000 2.457 448 M HA 0.266 4.744 4.480 -0.003 0.000 0.300 448 M C -0.654 175.270 176.300 -0.626 0.000 1.141 448 M CA -0.983 54.040 55.300 -0.463 0.000 0.901 448 M CB 1.961 34.442 32.600 -0.199 0.000 1.687 448 M HN 0.591 nan 8.290 nan 0.000 0.449 449 E N 1.164 121.290 120.200 -0.124 0.000 2.410 449 E HA 0.042 4.391 4.350 -0.003 0.000 0.255 449 E C 0.293 176.878 176.600 -0.026 0.000 1.194 449 E CA 0.128 56.532 56.400 0.007 0.000 0.955 449 E CB 0.359 30.137 29.700 0.130 0.000 0.988 449 E HN 0.560 nan 8.360 nan 0.000 0.461 450 N N 0.921 119.629 118.700 0.012 0.000 2.061 450 N HA -0.162 4.576 4.740 -0.003 0.000 0.193 450 N C 1.683 177.219 175.510 0.043 0.000 1.030 450 N CA 1.678 54.736 53.050 0.014 0.000 0.856 450 N CB -0.621 37.888 38.487 0.037 0.000 1.023 450 N HN 0.648 nan 8.380 nan 0.000 0.424 451 G N -0.538 108.306 108.800 0.072 0.000 2.418 451 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 451 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 451 G C 1.768 176.742 174.900 0.124 0.000 1.158 451 G CA 1.029 46.188 45.100 0.098 0.000 0.771 451 G HN 0.310 nan 8.290 nan 0.000 0.545 452 S N -0.060 115.736 115.700 0.160 0.000 2.371 452 S HA -0.017 4.452 4.470 -0.003 0.000 0.224 452 S C 2.138 176.789 174.600 0.086 0.000 1.029 452 S CA 0.692 59.059 58.200 0.279 0.000 0.978 452 S CB -0.202 63.231 63.200 0.388 0.000 0.833 452 S HN 0.222 nan 8.310 nan 0.000 0.466 453 L N 1.802 123.044 121.223 0.032 0.000 2.012 453 L HA -0.018 4.320 4.340 -0.003 0.000 0.210 453 L C 2.050 179.004 176.870 0.140 0.000 1.073 453 L CA 1.492 56.331 54.840 -0.002 0.000 0.748 453 L CB -0.874 41.107 42.059 -0.130 0.000 0.891 453 L HN 0.276 nan 8.230 nan 0.000 0.431 454 L N -0.653 120.648 121.223 0.130 0.000 2.017 454 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 454 L C 2.505 179.389 176.870 0.024 0.000 1.073 454 L CA 1.779 56.724 54.840 0.174 0.000 0.745 454 L CB -0.922 41.202 42.059 0.107 0.000 0.894 454 L HN 0.370 nan 8.230 nan 0.000 0.432 455 Q N -0.291 119.442 119.800 -0.112 0.000 2.135 455 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 455 Q C 2.281 177.916 176.000 -0.608 0.000 0.981 455 Q CA 1.705 57.314 55.803 -0.323 0.000 0.856 455 Q CB -0.624 27.909 28.738 -0.342 0.000 0.902 455 Q HN 0.695 nan 8.270 nan 0.000 0.425 456 A N 0.782 123.176 122.820 -0.709 0.000 1.877 456 A HA -0.095 4.224 4.320 -0.003 0.000 0.216 456 A C 2.366 180.047 177.584 0.161 0.000 1.186 456 A CA 1.832 53.641 52.037 -0.381 0.000 0.620 456 A CB -1.116 17.846 19.000 -0.062 0.000 0.822 456 A HN 0.451 nan 8.150 nan 0.000 0.443 457 G N -0.495 108.437 108.800 0.219 0.000 2.459 457 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.217 457 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.217 457 G C 1.657 176.562 174.900 0.008 0.000 1.183 457 G CA 1.300 46.408 45.100 0.013 0.000 0.776 457 G HN 0.471 nan 8.290 nan 0.000 0.552 458 M N -0.727 118.849 119.600 -0.041 0.000 2.149 458 M HA -0.060 4.418 4.480 -0.003 0.000 0.261 458 M C 2.343 178.669 176.300 0.043 0.000 1.064 458 M CA 1.490 56.780 55.300 -0.017 0.000 1.102 458 M CB -0.489 32.099 32.600 -0.021 0.000 1.369 458 M HN 0.367 nan 8.290 nan 0.000 0.408 459 Y N 0.618 120.883 120.300 -0.058 0.000 2.114 459 Y HA -0.294 4.254 4.550 -0.003 0.000 0.282 459 Y C 1.790 177.719 175.900 0.049 0.000 1.165 459 Y CA 1.867 59.958 58.100 -0.014 0.000 1.148 459 Y CB -0.469 37.886 38.460 -0.176 0.000 0.972 459 Y HN 0.041 nan 8.280 nan 0.000 0.504 460 F N 0.618 120.656 119.950 0.146 0.000 2.259 460 F HA -0.060 4.465 4.527 -0.003 0.000 0.298 460 F C 2.289 178.073 175.800 -0.027 0.000 1.088 460 F CA 1.511 59.554 58.000 0.072 0.000 1.358 460 F CB -0.565 38.645 39.000 0.349 0.000 1.040 460 F HN 0.102 nan 8.300 nan 0.000 0.505 461 E N 0.088 120.367 120.200 0.131 0.000 2.058 461 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 461 E C 2.217 178.767 176.600 -0.084 0.000 0.997 461 E CA 1.278 57.688 56.400 0.018 0.000 0.801 461 E CB -0.168 29.519 29.700 -0.022 0.000 0.746 461 E HN 0.390 nan 8.360 nan 0.000 0.450 462 R N -0.302 120.083 120.500 -0.191 0.000 2.193 462 R HA 0.014 4.353 4.340 -0.003 0.000 0.213 462 R C 0.416 176.330 176.300 -0.643 0.000 1.055 462 R CA 0.630 56.485 56.100 -0.407 0.000 0.995 462 R CB 0.201 30.206 30.300 -0.493 0.000 0.893 462 R HN 0.233 nan 8.270 nan 0.000 0.459 463 H N -0.414 118.496 119.070 -0.267 0.000 2.423 463 H HA 0.192 4.746 4.556 -0.002 0.000 0.237 463 H C -2.103 173.141 175.328 -0.140 0.000 1.391 463 H CA -1.990 53.896 56.048 -0.270 0.000 1.453 463 H CB 1.498 30.939 29.762 -0.536 0.000 1.484 463 H HN -0.028 nan 8.280 nan 0.000 0.505 464 P HA -0.082 nan 4.420 nan 0.000 0.223 464 P C 1.891 179.190 177.300 -0.002 0.000 1.151 464 P CA 0.930 64.032 63.100 0.003 0.000 0.787 464 P CB 0.219 31.910 31.700 -0.014 0.000 0.788 465 G N 0.518 109.321 108.800 0.004 0.000 2.432 465 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 465 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 465 G C 1.596 176.485 174.900 -0.018 0.000 1.135 465 G CA 0.762 45.855 45.100 -0.012 0.000 0.767 465 G HN 0.330 nan 8.290 nan 0.000 0.550 466 A N 0.560 123.402 122.820 0.037 0.000 2.067 466 A HA 0.134 4.453 4.320 -0.003 0.000 0.219 466 A C 2.353 180.100 177.584 0.272 0.000 1.158 466 A CA 1.310 53.418 52.037 0.118 0.000 0.661 466 A CB -0.330 18.828 19.000 0.263 0.000 0.801 466 A HN 0.405 nan 8.150 nan 0.000 0.452 467 M N -0.866 118.775 119.600 0.068 0.000 2.267 467 M HA -0.127 4.351 4.480 -0.003 0.000 0.263 467 M C 1.758 178.001 176.300 -0.096 0.000 1.063 467 M CA 1.218 56.257 55.300 -0.434 0.000 1.090 467 M CB -0.274 31.792 32.600 -0.889 0.000 1.392 467 M HN 0.272 nan 8.290 nan 0.000 0.422 468 V N -1.600 118.323 119.914 0.015 0.000 2.581 468 V HA -0.062 4.056 4.120 -0.003 0.000 0.240 468 V C 2.199 178.302 176.094 0.014 0.000 1.054 468 V CA 1.291 63.632 62.300 0.068 0.000 1.076 468 V CB -0.164 31.682 31.823 0.037 0.000 0.748 468 V HN 0.323 nan 8.190 nan 0.000 0.474 469 S N -0.394 115.232 115.700 -0.122 0.000 2.370 469 S HA -0.157 4.312 4.470 -0.003 0.000 0.226 469 S C 0.785 175.217 174.600 -0.280 0.000 1.033 469 S CA 1.672 59.671 58.200 -0.335 0.000 1.011 469 S CB -0.304 62.467 63.200 -0.715 0.000 0.852 469 S HN 0.634 nan 8.310 nan 0.000 0.457 470 Y N 1.650 122.090 120.300 0.234 0.000 2.635 470 Y HA 0.413 4.961 4.550 -0.003 0.000 0.373 470 Y C 1.108 177.178 175.900 0.284 0.000 1.000 470 Y CA -1.775 56.484 58.100 0.265 0.000 1.219 470 Y CB -0.995 37.675 38.460 0.350 0.000 1.294 470 Y HN 0.188 nan 8.280 nan 0.000 0.612 471 N N 0.629 119.517 118.700 0.313 0.000 2.084 471 N HA -0.202 4.536 4.740 -0.003 0.000 0.190 471 N C 2.051 177.721 175.510 0.266 0.000 1.030 471 N CA 1.824 55.048 53.050 0.291 0.000 0.849 471 N CB 0.289 38.943 38.487 0.278 0.000 1.012 471 N HN 0.520 nan 8.380 nan 0.000 0.423 472 S N -0.247 115.578 115.700 0.208 0.000 2.399 472 S HA -0.039 4.429 4.470 -0.003 0.000 0.231 472 S C 2.150 176.803 174.600 0.089 0.000 1.022 472 S CA 1.327 59.592 58.200 0.108 0.000 0.983 472 S CB -0.351 62.870 63.200 0.035 0.000 0.803 472 S HN 0.225 nan 8.310 nan 0.000 0.480 473 S N 1.383 117.198 115.700 0.192 0.000 2.355 473 S HA 0.043 4.512 4.470 -0.003 0.000 0.222 473 S C 1.364 176.067 174.600 0.172 0.000 1.031 473 S CA 1.162 59.485 58.200 0.205 0.000 0.993 473 S CB -0.710 62.692 63.200 0.338 0.000 0.859 473 S HN 0.612 nan 8.310 nan 0.000 0.453 474 F N 2.881 122.814 119.950 -0.027 0.000 2.069 474 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 474 F C 1.875 177.481 175.800 -0.324 0.000 1.113 474 F CA 1.231 58.883 58.000 -0.579 0.000 1.214 474 F CB -0.409 38.157 39.000 -0.724 0.000 0.978 474 F HN 0.074 nan 8.300 nan 0.000 0.474 475 I N 0.517 120.923 120.570 -0.274 0.000 2.226 475 I HA -0.298 3.871 4.170 -0.003 0.000 0.245 475 I C 2.340 178.190 176.117 -0.444 0.000 1.100 475 I CA 1.507 62.593 61.300 -0.357 0.000 1.374 475 I CB -1.581 36.373 38.000 -0.077 0.000 1.057 475 I HN 0.374 nan 8.210 nan 0.000 0.413 476 Q N -0.154 119.465 119.800 -0.301 0.000 2.119 476 Q HA -0.129 4.209 4.340 -0.003 0.000 0.201 476 Q C 2.277 178.103 176.000 -0.291 0.000 0.972 476 Q CA 1.022 56.644 55.803 -0.302 0.000 0.847 476 Q CB 0.109 28.723 28.738 -0.207 0.000 0.903 476 Q HN 0.372 nan 8.270 nan 0.000 0.433 477 I N 0.074 120.507 120.570 -0.229 0.000 2.226 477 I HA -0.205 3.963 4.170 -0.003 0.000 0.245 477 I C 2.214 178.217 176.117 -0.189 0.000 1.100 477 I CA 1.112 62.335 61.300 -0.128 0.000 1.374 477 I CB -0.815 37.259 38.000 0.123 0.000 1.057 477 I HN 0.072 nan 8.210 nan 0.000 0.413 478 V N 0.532 120.266 119.914 -0.301 0.000 2.358 478 V HA -0.281 3.838 4.120 -0.003 0.000 0.246 478 V C 2.603 178.589 176.094 -0.180 0.000 1.047 478 V CA 1.520 63.727 62.300 -0.156 0.000 1.035 478 V CB -0.479 31.151 31.823 -0.320 0.000 0.658 478 V HN 0.312 nan 8.190 nan 0.000 0.452 479 M N 0.148 119.503 119.600 -0.409 0.000 2.082 479 M HA -0.253 4.226 4.480 -0.003 0.000 0.258 479 M C 2.004 178.140 176.300 -0.274 0.000 1.069 479 M CA 2.382 57.421 55.300 -0.435 0.000 1.102 479 M CB -0.766 31.421 32.600 -0.688 0.000 1.336 479 M HN 0.478 nan 8.290 nan 0.000 0.404 480 N N -0.300 118.209 118.700 -0.318 0.000 2.080 480 N HA -0.100 4.639 4.740 -0.003 0.000 0.189 480 N C 1.834 177.078 175.510 -0.443 0.000 1.036 480 N CA 1.135 53.997 53.050 -0.314 0.000 0.846 480 N CB -0.382 37.922 38.487 -0.304 0.000 1.015 480 N HN 0.412 nan 8.380 nan 0.000 0.423 481 G N 0.679 109.012 108.800 -0.778 0.000 2.422 481 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.218 481 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.218 481 G C 1.604 176.067 174.900 -0.729 0.000 1.140 481 G CA 0.990 45.212 45.100 -1.464 0.000 0.775 481 G HN 0.420 nan 8.290 nan 0.000 0.545 482 S N -0.037 115.462 115.700 -0.335 0.000 2.474 482 S HA 0.034 4.503 4.470 -0.003 0.000 0.235 482 S C 1.979 176.523 174.600 -0.094 0.000 0.997 482 S CA 0.658 58.789 58.200 -0.115 0.000 0.949 482 S CB -0.091 63.138 63.200 0.048 0.000 0.766 482 S HN 0.409 nan 8.310 nan 0.000 0.517 483 R N 0.024 120.451 120.500 -0.121 0.000 2.397 483 R HA 0.338 4.677 4.340 -0.003 0.000 0.241 483 R C 0.021 176.270 176.300 -0.084 0.000 0.914 483 R CA -0.244 55.816 56.100 -0.067 0.000 1.071 483 R CB 0.340 30.612 30.300 -0.047 0.000 1.116 483 R HN 0.155 nan 8.270 nan 0.000 0.524 484 R N 1.604 122.020 120.500 -0.140 0.000 2.215 484 R HA 0.071 4.409 4.340 -0.003 0.000 0.336 484 R C -1.169 175.098 176.300 -0.055 0.000 0.996 484 R CA -0.530 55.504 56.100 -0.109 0.000 0.847 484 R CB 0.364 30.555 30.300 -0.182 0.000 1.127 484 R HN -0.126 nan 8.270 nan 0.000 0.465 485 D N 2.986 123.374 120.400 -0.020 0.000 2.531 485 D HA 0.218 4.856 4.640 -0.003 0.000 0.239 485 D C 0.968 177.281 176.300 0.021 0.000 1.144 485 D CA 2.195 56.197 54.000 0.003 0.000 0.869 485 D CB 0.487 41.295 40.800 0.013 0.000 1.160 485 D HN 0.757 nan 8.370 nan 0.000 0.484 486 G N 3.205 112.025 108.800 0.033 0.000 2.201 486 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.212 486 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.212 486 G C 0.690 175.633 174.900 0.072 0.000 0.994 486 G CA 0.424 45.559 45.100 0.058 0.000 0.644 486 G HN 0.753 nan 8.290 nan 0.000 0.508 487 M N -1.782 117.862 119.600 0.072 0.000 2.439 487 M HA 0.421 4.899 4.480 -0.003 0.000 0.435 487 M C 1.225 177.636 176.300 0.184 0.000 1.072 487 M CA 0.101 55.492 55.300 0.151 0.000 0.953 487 M CB -0.135 32.603 32.600 0.230 0.000 1.896 487 M HN 0.040 nan 8.290 nan 0.000 0.632 488 Q N 1.432 121.266 119.800 0.057 0.000 2.084 488 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 488 Q C 1.411 177.390 176.000 -0.036 0.000 0.978 488 Q CA 1.784 57.583 55.803 -0.006 0.000 0.844 488 Q CB 0.024 28.726 28.738 -0.061 0.000 0.898 488 Q HN 0.535 nan 8.270 nan 0.000 0.426 489 E N 0.700 120.879 120.200 -0.034 0.000 2.072 489 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 489 E C 1.871 178.447 176.600 -0.040 0.000 0.985 489 E CA 0.831 57.186 56.400 -0.074 0.000 0.801 489 E CB -0.202 29.474 29.700 -0.040 0.000 0.750 489 E HN 0.243 nan 8.360 nan 0.000 0.452 490 R N -0.399 120.111 120.500 0.017 0.000 2.103 490 R HA -0.149 4.189 4.340 -0.003 0.000 0.242 490 R C 2.274 178.530 176.300 -0.074 0.000 1.142 490 R CA 1.453 57.538 56.100 -0.024 0.000 0.960 490 R CB -0.299 29.986 30.300 -0.026 0.000 0.858 490 R HN 0.107 nan 8.270 nan 0.000 0.439 491 F N -0.038 119.878 119.950 -0.057 0.000 2.293 491 F HA 0.018 4.544 4.527 -0.003 0.000 0.297 491 F C 2.496 178.256 175.800 -0.065 0.000 1.089 491 F CA 1.020 58.997 58.000 -0.039 0.000 1.377 491 F CB -0.015 38.946 39.000 -0.066 0.000 1.051 491 F HN -0.056 nan 8.300 nan 0.000 0.511 492 R N 0.333 120.761 120.500 -0.121 0.000 2.081 492 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 492 R C 1.976 178.306 176.300 0.049 0.000 1.131 492 R CA 1.754 57.624 56.100 -0.383 0.000 0.960 492 R CB -0.467 29.288 30.300 -0.909 0.000 0.856 492 R HN 0.358 nan 8.270 nan 0.000 0.436 493 E N 0.520 120.735 120.200 0.026 0.000 2.106 493 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 493 E C 1.896 178.585 176.600 0.148 0.000 0.984 493 E CA 0.839 57.292 56.400 0.088 0.000 0.806 493 E CB -0.076 29.643 29.700 0.033 0.000 0.750 493 E HN 0.098 nan 8.360 nan 0.000 0.458 494 L N 0.166 121.471 121.223 0.137 0.000 2.046 494 L HA -0.197 4.142 4.340 -0.003 0.000 0.208 494 L C 2.167 179.277 176.870 0.401 0.000 1.077 494 L CA 1.725 56.685 54.840 0.200 0.000 0.747 494 L CB -0.612 41.509 42.059 0.104 0.000 0.896 494 L HN 0.121 nan 8.230 nan 0.000 0.432 495 Y N 0.691 121.189 120.300 0.330 0.000 2.224 495 Y HA -0.196 4.352 4.550 -0.003 0.000 0.289 495 Y C 2.417 178.599 175.900 0.470 0.000 1.146 495 Y CA 2.028 60.414 58.100 0.477 0.000 1.182 495 Y CB -0.159 38.618 38.460 0.528 0.000 0.983 495 Y HN 0.413 nan 8.280 nan 0.000 0.524 496 E N -1.106 119.301 120.200 0.345 0.000 2.208 496 E HA -0.132 4.217 4.350 -0.003 0.000 0.193 496 E C 2.217 178.886 176.600 0.115 0.000 0.988 496 E CA 1.026 57.543 56.400 0.195 0.000 0.828 496 E CB -0.066 29.782 29.700 0.246 0.000 0.763 496 E HN 0.290 nan 8.360 nan 0.000 0.478 497 V N 0.693 120.697 119.914 0.151 0.000 2.295 497 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 497 V C 2.031 178.184 176.094 0.098 0.000 1.049 497 V CA 1.952 64.316 62.300 0.107 0.000 1.024 497 V CB -0.562 31.331 31.823 0.115 0.000 0.648 497 V HN 0.368 nan 8.190 nan 0.000 0.447 498 Y N 0.459 120.763 120.300 0.008 0.000 2.256 498 Y HA -0.195 4.354 4.550 -0.003 0.000 0.288 498 Y C 2.144 177.976 175.900 -0.114 0.000 1.155 498 Y CA 1.474 59.544 58.100 -0.050 0.000 1.203 498 Y CB -0.267 38.248 38.460 0.091 0.000 0.980 498 Y HN 0.160 nan 8.280 nan 0.000 0.530 499 L N 0.048 121.163 121.223 -0.181 0.000 2.201 499 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 499 L C 1.973 178.742 176.870 -0.169 0.000 1.105 499 L CA 1.435 56.100 54.840 -0.291 0.000 0.775 499 L CB -0.432 41.502 42.059 -0.208 0.000 0.913 499 L HN 0.168 nan 8.230 nan 0.000 0.440 500 K N -0.348 119.997 120.400 -0.092 0.000 2.486 500 K HA -0.040 4.279 4.320 -0.003 0.000 0.194 500 K C 0.801 177.332 176.600 -0.115 0.000 1.033 500 K CA -0.178 56.069 56.287 -0.066 0.000 1.004 500 K CB -0.200 32.261 32.500 -0.065 0.000 0.798 500 K HN 0.229 nan 8.250 nan 0.000 0.495 501 N N 2.257 120.849 118.700 -0.180 0.000 2.458 501 N HA -0.115 4.623 4.740 -0.003 0.000 0.258 501 N C 0.689 176.118 175.510 -0.135 0.000 1.219 501 N CA 0.437 53.379 53.050 -0.180 0.000 0.902 501 N CB 1.017 39.346 38.487 -0.263 0.000 1.076 501 N HN 0.189 nan 8.380 nan 0.000 0.455 502 E N 3.233 123.372 120.200 -0.101 0.000 2.130 502 E HA -0.225 4.123 4.350 -0.003 0.000 0.196 502 E C 0.851 177.422 176.600 -0.050 0.000 0.998 502 E CA 1.456 57.815 56.400 -0.067 0.000 0.806 502 E CB 0.218 29.881 29.700 -0.063 0.000 0.738 502 E HN 0.592 nan 8.360 nan 0.000 0.459 503 K N -0.428 119.929 120.400 -0.071 0.000 2.288 503 K HA -0.035 4.283 4.320 -0.003 0.000 0.201 503 K C 1.916 178.454 176.600 -0.103 0.000 1.048 503 K CA 0.830 57.082 56.287 -0.057 0.000 0.956 503 K CB 0.401 32.884 32.500 -0.027 0.000 0.746 503 K HN 0.034 nan 8.250 nan 0.000 0.461 504 V N -0.194 119.604 119.914 -0.194 0.000 2.575 504 V HA -0.143 3.975 4.120 -0.003 0.000 0.242 504 V C 1.733 177.652 176.094 -0.291 0.000 1.045 504 V CA 0.749 62.868 62.300 -0.300 0.000 1.065 504 V CB -0.456 31.005 31.823 -0.603 0.000 0.717 504 V HN 0.201 nan 8.190 nan 0.000 0.467 505 Y N 2.627 122.736 120.300 -0.318 0.000 2.096 505 Y HA -0.251 4.297 4.550 -0.003 0.000 0.278 505 Y C -0.150 175.568 175.900 -0.303 0.000 1.192 505 Y CA 2.715 60.638 58.100 -0.296 0.000 1.143 505 Y CB -1.657 36.675 38.460 -0.215 0.000 0.963 505 Y HN 0.314 nan 8.280 nan 0.000 0.505 506 P HA -0.172 nan 4.420 nan 0.000 0.216 506 P C 1.886 178.870 177.300 -0.527 0.000 1.150 506 P CA 2.027 64.899 63.100 -0.380 0.000 0.837 506 P CB -0.104 31.482 31.700 -0.189 0.000 0.786 507 V N -0.038 119.529 119.914 -0.578 0.000 2.515 507 V HA -0.194 3.924 4.120 -0.003 0.000 0.250 507 V C 2.468 178.112 176.094 -0.749 0.000 1.058 507 V CA 2.440 64.300 62.300 -0.733 0.000 1.064 507 V CB -2.143 29.310 31.823 -0.616 0.000 0.675 507 V HN 0.298 nan 8.190 nan 0.000 0.461 508 T N -2.653 111.344 114.554 -0.928 0.000 3.072 508 T HA -0.126 4.223 4.350 -0.003 0.000 0.266 508 T C 1.601 175.854 174.700 -0.744 0.000 1.127 508 T CA 0.701 62.020 62.100 -1.302 0.000 1.107 508 T CB -0.134 68.036 68.868 -1.163 0.000 0.910 508 T HN 0.386 nan 8.240 nan 0.000 0.513 509 Q N 0.538 119.955 119.800 -0.637 0.000 2.408 509 Q HA 0.220 4.558 4.340 -0.003 0.000 0.205 509 Q C 0.704 176.547 176.000 -0.260 0.000 0.919 509 Q CA 0.331 55.876 55.803 -0.429 0.000 0.932 509 Q CB 0.046 28.508 28.738 -0.461 0.000 1.058 509 Q HN 0.645 nan 8.270 nan 0.000 0.517 510 Q N 0.252 119.888 119.800 -0.273 0.000 2.421 510 Q HA 0.102 4.440 4.340 -0.003 0.000 0.255 510 Q C 1.200 177.133 176.000 -0.111 0.000 1.013 510 Q CA 0.120 55.817 55.803 -0.177 0.000 0.895 510 Q CB 0.811 29.429 28.738 -0.201 0.000 1.271 510 Q HN 0.073 nan 8.270 nan 0.000 0.460 511 S N 1.383 117.024 115.700 -0.098 0.000 2.383 511 S HA -0.134 4.335 4.470 -0.003 0.000 0.229 511 S C 0.677 175.236 174.600 -0.068 0.000 1.030 511 S CA 1.370 59.531 58.200 -0.066 0.000 1.002 511 S CB 0.086 63.256 63.200 -0.050 0.000 0.829 511 S HN 0.537 nan 8.310 nan 0.000 0.467 512 D N 0.132 120.437 120.400 -0.158 0.000 2.325 512 D HA 0.188 4.826 4.640 -0.003 0.000 0.225 512 D C -0.269 175.981 176.300 -0.083 0.000 1.096 512 D CA -0.079 53.822 54.000 -0.165 0.000 0.844 512 D CB -0.085 40.469 40.800 -0.411 0.000 0.925 512 D HN 0.311 nan 8.370 nan 0.000 0.513 513 F N 1.250 121.094 119.950 -0.177 0.000 2.427 513 F HA 0.378 4.904 4.527 -0.003 0.000 0.352 513 F C 1.552 177.298 175.800 -0.090 0.000 1.100 513 F CA 0.410 58.336 58.000 -0.123 0.000 1.191 513 F CB 0.735 39.629 39.000 -0.177 0.000 1.128 513 F HN 0.198 nan 8.300 nan 0.000 0.533 514 G N 5.046 113.231 108.800 -1.026 0.000 2.686 514 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.329 514 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.329 514 G C 0.635 175.298 174.900 -0.396 0.000 1.187 514 G CA 0.543 45.091 45.100 -0.919 0.000 0.965 514 G HN 0.665 nan 8.290 nan 0.000 0.549 515 L N 1.157 122.219 121.223 -0.268 0.000 2.551 515 L HA 0.219 4.558 4.340 -0.003 0.000 0.228 515 L C 2.424 179.250 176.870 -0.073 0.000 1.153 515 L CA 1.209 55.968 54.840 -0.135 0.000 0.851 515 L CB -1.010 40.999 42.059 -0.082 0.000 0.959 515 L HN 1.050 nan 8.230 nan 0.000 0.451 516 C N 0.472 119.734 119.300 -0.064 0.000 4.320 516 C HA -0.208 4.250 4.460 -0.003 0.000 0.281 516 C C 1.763 176.747 174.990 -0.010 0.000 1.432 516 C CA 0.798 59.803 59.018 -0.022 0.000 1.884 516 C CB -2.125 25.610 27.740 -0.007 0.000 1.378 516 C HN 0.755 nan 8.230 nan 0.000 0.771 517 D N -0.297 120.098 120.400 -0.009 0.000 2.360 517 D HA 0.350 4.989 4.640 -0.003 0.000 0.210 517 D C 1.441 177.742 176.300 0.002 0.000 1.047 517 D CA 1.224 55.223 54.000 -0.002 0.000 0.854 517 D CB -0.338 40.461 40.800 -0.002 0.000 0.936 517 D HN 1.221 nan 8.370 nan 0.000 0.514 518 G N 0.397 109.200 108.800 0.005 0.000 2.132 518 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.234 518 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.234 518 G C 0.960 175.862 174.900 0.003 0.000 0.989 518 G CA 0.685 45.783 45.100 -0.003 0.000 0.676 518 G HN 0.674 nan 8.290 nan 0.000 0.522 519 S N -0.502 115.211 115.700 0.022 0.000 2.558 519 S HA 0.414 4.882 4.470 -0.003 0.000 0.217 519 S C 2.207 176.833 174.600 0.043 0.000 0.975 519 S CA 1.285 59.504 58.200 0.031 0.000 0.912 519 S CB 0.273 63.495 63.200 0.037 0.000 0.776 519 S HN 2.292 nan 8.310 nan 0.000 0.526 520 G N 1.282 110.117 108.800 0.058 0.000 2.166 520 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.260 520 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.260 520 G C -0.042 174.982 174.900 0.207 0.000 0.986 520 G CA 0.433 45.558 45.100 0.042 0.000 0.683 520 G HN 0.492 nan 8.290 nan 0.000 0.527 521 K N 0.655 121.181 120.400 0.210 0.000 2.123 521 K HA 0.539 4.857 4.320 -0.003 0.000 0.259 521 K C -2.240 174.351 176.600 -0.016 0.000 0.960 521 K CA -2.142 54.241 56.287 0.160 0.000 0.872 521 K CB 1.923 34.475 32.500 0.088 0.000 1.079 521 K HN 0.110 nan 8.250 nan 0.000 0.440 522 P HA 0.061 nan 4.420 nan 0.000 0.276 522 P C -0.626 176.229 177.300 -0.742 0.000 1.244 522 P CA -0.304 62.325 63.100 -0.784 0.000 0.801 522 P CB 0.527 31.523 31.700 -1.174 0.000 1.006 523 D N 0.809 120.798 120.400 -0.685 0.000 2.441 523 D HA 0.090 4.728 4.640 -0.003 0.000 0.221 523 D C 0.313 176.406 176.300 -0.345 0.000 1.156 523 D CA -0.265 53.497 54.000 -0.396 0.000 0.896 523 D CB -0.344 40.290 40.800 -0.277 0.000 1.028 523 D HN 0.293 nan 8.370 nan 0.000 0.509 524 W N 1.629 122.890 121.300 -0.065 0.000 2.678 524 W HA 0.005 4.664 4.660 -0.003 0.000 0.256 524 W C 0.672 177.180 176.519 -0.019 0.000 1.280 524 W CA -0.077 57.246 57.345 -0.038 0.000 1.345 524 W CB 0.419 29.876 29.460 -0.004 0.000 1.118 524 W HN 0.437 nan 8.180 nan 0.000 0.629 525 D N -1.288 119.217 120.400 0.175 0.000 3.008 525 D HA 0.022 4.660 4.640 -0.003 0.000 0.312 525 D C -0.869 175.460 176.300 0.047 0.000 1.361 525 D CA -0.333 53.733 54.000 0.109 0.000 0.858 525 D CB -0.122 40.733 40.800 0.092 0.000 1.098 525 D HN -0.194 nan 8.370 nan 0.000 0.482 526 D N 0.663 121.078 120.400 0.024 0.000 2.411 526 D HA 0.071 4.709 4.640 -0.003 0.000 0.225 526 D C 0.416 176.716 176.300 -0.000 0.000 1.156 526 D CA -0.530 53.463 54.000 -0.012 0.000 0.874 526 D CB 0.961 41.726 40.800 -0.058 0.000 1.034 526 D HN 0.082 nan 8.370 nan 0.000 0.502 527 D N 1.163 121.562 120.400 -0.001 0.000 2.190 527 D HA -0.219 4.420 4.640 -0.003 0.000 0.200 527 D C 1.637 177.927 176.300 -0.016 0.000 0.992 527 D CA 1.404 55.403 54.000 -0.002 0.000 0.854 527 D CB -0.194 40.604 40.800 -0.004 0.000 0.936 527 D HN 0.381 nan 8.370 nan 0.000 0.462 528 S N -0.903 114.777 115.700 -0.033 0.000 2.558 528 S HA 0.004 4.473 4.470 -0.003 0.000 0.217 528 S C 0.302 174.858 174.600 -0.073 0.000 0.975 528 S CA 0.084 58.252 58.200 -0.053 0.000 0.912 528 S CB 0.029 63.192 63.200 -0.061 0.000 0.776 528 S HN 0.026 nan 8.310 nan 0.000 0.526 529 D N 0.256 120.624 120.400 -0.054 0.000 3.041 529 D HA -0.101 4.538 4.640 -0.003 0.000 0.220 529 D C 0.266 176.501 176.300 -0.108 0.000 1.157 529 D CA 0.488 54.459 54.000 -0.047 0.000 0.876 529 D CB -1.230 39.544 40.800 -0.044 0.000 1.107 529 D HN 0.355 nan 8.370 nan 0.000 0.422 530 L N -0.387 120.748 121.223 -0.147 0.000 2.554 530 L HA 0.289 4.627 4.340 -0.003 0.000 0.225 530 L C 1.554 178.240 176.870 -0.306 0.000 1.104 530 L CA 0.580 55.283 54.840 -0.229 0.000 0.866 530 L CB -0.756 41.195 42.059 -0.180 0.000 1.047 530 L HN 0.126 nan 8.230 nan 0.000 0.468 531 A N -0.854 121.831 122.820 -0.224 0.000 2.498 531 A HA 0.035 4.353 4.320 -0.003 0.000 0.239 531 A C -0.603 176.802 177.584 -0.297 0.000 1.068 531 A CA 0.128 52.013 52.037 -0.253 0.000 0.766 531 A CB -0.376 18.474 19.000 -0.250 0.000 1.003 531 A HN 0.255 nan 8.150 nan 0.000 0.497 532 Y N 2.578 122.797 120.300 -0.136 0.000 2.667 532 Y HA 0.091 4.640 4.550 -0.003 0.000 0.340 532 Y C 1.081 176.757 175.900 -0.373 0.000 1.303 532 Y CA -0.137 57.915 58.100 -0.081 0.000 1.769 532 Y CB -0.133 38.352 38.460 0.041 0.000 1.804 532 Y HN 0.701 nan 8.280 nan 0.000 0.451 533 N N 0.183 118.637 118.700 -0.410 0.000 2.392 533 N HA -0.032 4.706 4.740 -0.003 0.000 0.177 533 N C -0.820 174.353 175.510 -0.562 0.000 1.066 533 N CA 0.319 52.830 53.050 -0.899 0.000 0.895 533 N CB 0.184 37.819 38.487 -1.418 0.000 0.988 533 N HN 0.419 nan 8.380 nan 0.000 0.457 534 W N 0.856 122.304 121.300 0.246 0.000 2.376 534 W HA 0.516 5.174 4.660 -0.003 0.000 0.312 534 W C -0.567 176.213 176.519 0.435 0.000 1.060 534 W CA -0.723 56.820 57.345 0.329 0.000 1.221 534 W CB 1.254 30.807 29.460 0.156 0.000 1.281 534 W HN -0.409 nan 8.180 nan 0.000 0.456 535 V N 5.749 126.118 119.914 0.758 0.000 2.357 535 V HA 0.341 4.460 4.120 -0.003 0.000 0.284 535 V C -0.368 176.091 176.094 0.609 0.000 1.018 535 V CA -0.867 61.777 62.300 0.573 0.000 0.841 535 V CB 0.678 32.737 31.823 0.393 0.000 0.991 535 V HN 0.255 nan 8.190 nan 0.000 0.437 536 L N 6.144 127.645 121.223 0.464 0.000 2.309 536 L HA 0.583 4.921 4.340 -0.003 0.000 0.282 536 L C -0.150 177.062 176.870 0.570 0.000 1.036 536 L CA -0.070 55.054 54.840 0.473 0.000 0.806 536 L CB 1.477 43.736 42.059 0.333 0.000 1.220 536 L HN 0.441 nan 8.230 nan 0.000 0.429 537 L N 1.214 122.769 121.223 0.553 0.000 2.325 537 L HA 0.485 4.823 4.340 -0.003 0.000 0.278 537 L C 0.686 177.735 176.870 0.298 0.000 1.023 537 L CA -0.589 54.508 54.840 0.428 0.000 0.811 537 L CB 1.844 44.077 42.059 0.291 0.000 1.249 537 L HN 0.647 nan 8.230 nan 0.000 0.431 538 S N 0.442 116.158 115.700 0.025 0.000 2.563 538 S HA -0.032 4.437 4.470 -0.003 0.000 0.284 538 S C 1.221 175.717 174.600 -0.175 0.000 1.331 538 S CA -0.012 57.938 58.200 -0.417 0.000 1.047 538 S CB 0.743 63.748 63.200 -0.326 0.000 0.859 538 S HN 0.758 nan 8.310 nan 0.000 0.514 539 S N 2.620 118.193 115.700 -0.213 0.000 2.603 539 S HA 0.095 4.563 4.470 -0.003 0.000 0.220 539 S C 0.502 175.070 174.600 -0.054 0.000 0.967 539 S CA 0.074 58.233 58.200 -0.069 0.000 0.920 539 S CB -0.427 62.748 63.200 -0.041 0.000 0.773 539 S HN 0.863 nan 8.310 nan 0.000 0.529 540 Q N 0.035 119.785 119.800 -0.083 0.000 2.633 540 Q HA 0.498 4.836 4.340 -0.003 0.000 0.292 540 Q C -1.511 174.469 176.000 -0.034 0.000 1.089 540 Q CA -0.897 54.880 55.803 -0.045 0.000 0.811 540 Q CB 0.538 29.254 28.738 -0.038 0.000 1.472 540 Q HN 0.006 nan 8.270 nan 0.000 0.464 541 D N 0.534 120.925 120.400 -0.015 0.000 2.896 541 D HA 0.112 4.751 4.640 -0.003 0.000 0.240 541 D C -0.786 175.518 176.300 0.006 0.000 1.193 541 D CA -0.142 53.856 54.000 -0.003 0.000 0.983 541 D CB -0.135 40.664 40.800 -0.001 0.000 1.074 541 D HN 0.575 nan 8.370 nan 0.000 0.496 542 D N -0.409 119.996 120.400 0.008 0.000 2.503 542 D HA 0.165 4.803 4.640 -0.003 0.000 0.218 542 D C 1.528 177.860 176.300 0.054 0.000 1.183 542 D CA 0.018 54.036 54.000 0.029 0.000 0.827 542 D CB -0.239 40.578 40.800 0.028 0.000 1.034 542 D HN 0.199 nan 8.370 nan 0.000 0.510 543 G N 0.845 109.674 108.800 0.050 0.000 2.187 543 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.261 543 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.261 543 G C 0.151 175.124 174.900 0.121 0.000 1.000 543 G CA 0.570 45.714 45.100 0.075 0.000 0.718 543 G HN 0.243 nan 8.290 nan 0.000 0.519 544 M N 0.352 120.026 119.600 0.124 0.000 2.217 544 M HA 0.660 5.138 4.480 -0.003 0.000 0.354 544 M C 0.506 177.016 176.300 0.350 0.000 1.225 544 M CA -0.269 55.164 55.300 0.222 0.000 1.137 544 M CB 0.782 33.499 32.600 0.195 0.000 1.576 544 M HN 0.810 nan 8.290 nan 0.000 0.461 545 A N 4.155 127.242 122.820 0.445 0.000 2.515 545 A HA 0.920 5.239 4.320 -0.003 0.000 0.296 545 A C -1.208 176.643 177.584 0.445 0.000 1.094 545 A CA -0.805 51.533 52.037 0.501 0.000 0.718 545 A CB 2.279 21.467 19.000 0.313 0.000 1.307 545 A HN 0.875 nan 8.150 nan 0.000 0.408 546 M N 1.976 121.736 119.600 0.266 0.000 2.395 546 M HA 0.642 5.120 4.480 -0.003 0.000 0.307 546 M C -1.370 175.104 176.300 0.291 0.000 1.091 546 M CA -0.486 54.863 55.300 0.082 0.000 0.919 546 M CB 1.735 34.001 32.600 -0.557 0.000 1.662 546 M HN 0.858 nan 8.290 nan 0.000 0.440 547 M N 6.064 125.929 119.600 0.442 0.000 2.243 547 M HA 0.676 5.155 4.480 -0.003 0.000 0.324 547 M C -1.553 175.084 176.300 0.562 0.000 1.031 547 M CA -0.330 55.270 55.300 0.500 0.000 0.949 547 M CB 1.018 33.930 32.600 0.520 0.000 1.615 547 M HN 0.993 nan 8.290 nan 0.000 0.430 548 C N 1.422 121.089 119.300 0.612 0.000 3.318 548 C HA 0.888 5.347 4.460 -0.003 0.000 0.322 548 C C -0.061 175.282 174.990 0.588 0.000 1.398 548 C CA -0.716 58.710 59.018 0.679 0.000 1.339 548 C CB 1.345 29.337 27.740 0.420 0.000 1.668 548 C HN 0.966 nan 8.230 nan 0.000 0.462 549 S N 0.579 116.486 115.700 0.345 0.000 2.652 549 S HA 0.472 4.940 4.470 -0.003 0.000 0.270 549 S C 0.679 175.416 174.600 0.228 0.000 1.243 549 S CA -0.383 57.910 58.200 0.156 0.000 0.999 549 S CB 0.954 64.043 63.200 -0.186 0.000 0.973 549 S HN 1.208 nan 8.310 nan 0.000 0.544 550 L N 1.638 122.994 121.223 0.223 0.000 2.042 550 L HA -0.127 4.211 4.340 -0.003 0.000 0.210 550 L C 2.773 179.600 176.870 -0.071 0.000 1.076 550 L CA 2.106 56.945 54.840 -0.002 0.000 0.749 550 L CB -0.623 41.460 42.059 0.039 0.000 0.893 550 L HN 1.006 nan 8.230 nan 0.000 0.432 551 S N -2.345 113.289 115.700 -0.111 0.000 2.406 551 S HA -0.200 4.268 4.470 -0.003 0.000 0.228 551 S C 1.732 176.209 174.600 -0.204 0.000 1.020 551 S CA 0.969 59.058 58.200 -0.184 0.000 0.965 551 S CB -0.740 62.307 63.200 -0.254 0.000 0.798 551 S HN 0.599 nan 8.310 nan 0.000 0.488 552 H N 0.268 119.296 119.070 -0.070 0.000 2.395 552 H HA 0.205 4.760 4.556 -0.003 0.000 0.299 552 H C 2.317 177.587 175.328 -0.096 0.000 1.070 552 H CA 1.570 57.567 56.048 -0.086 0.000 1.356 552 H CB -0.129 29.611 29.762 -0.036 0.000 1.401 552 H HN 0.257 nan 8.280 nan 0.000 0.524 553 M N -0.025 119.617 119.600 0.070 0.000 2.065 553 M HA -0.207 4.272 4.480 -0.003 0.000 0.259 553 M C 2.217 178.542 176.300 0.041 0.000 1.069 553 M CA 1.199 56.539 55.300 0.066 0.000 1.110 553 M CB -0.097 32.534 32.600 0.053 0.000 1.328 553 M HN 0.193 nan 8.290 nan 0.000 0.405 554 V N 0.781 120.677 119.914 -0.030 0.000 2.282 554 V HA -0.348 3.770 4.120 -0.003 0.000 0.249 554 V C 1.672 177.741 176.094 -0.042 0.000 1.057 554 V CA 2.335 64.608 62.300 -0.044 0.000 1.032 554 V CB -0.750 31.027 31.823 -0.076 0.000 0.645 554 V HN 0.447 nan 8.190 nan 0.000 0.447 555 D N -0.740 119.612 120.400 -0.081 0.000 2.123 555 D HA -0.192 4.447 4.640 -0.003 0.000 0.196 555 D C 2.122 178.303 176.300 -0.200 0.000 0.992 555 D CA 1.550 55.469 54.000 -0.134 0.000 0.833 555 D CB -0.206 40.496 40.800 -0.164 0.000 0.954 555 D HN 0.402 nan 8.370 nan 0.000 0.455 556 M N -0.660 118.813 119.600 -0.211 0.000 2.419 556 M HA 0.012 4.490 4.480 -0.003 0.000 0.264 556 M C 1.759 178.215 176.300 0.259 0.000 1.082 556 M CA 0.562 55.714 55.300 -0.246 0.000 1.119 556 M CB 0.157 32.552 32.600 -0.341 0.000 1.398 556 M HN 0.021 nan 8.290 nan 0.000 0.453 557 L N -0.432 120.914 121.223 0.205 0.000 2.395 557 L HA 0.005 4.343 4.340 -0.003 0.000 0.218 557 L C 0.471 177.428 176.870 0.145 0.000 1.130 557 L CA 0.330 55.283 54.840 0.188 0.000 0.826 557 L CB 0.003 42.112 42.059 0.083 0.000 0.941 557 L HN 0.292 nan 8.230 nan 0.000 0.451 558 S N -1.542 114.230 115.700 0.119 0.000 2.548 558 S HA 0.345 4.813 4.470 -0.003 0.000 0.168 558 S C -2.617 172.029 174.600 0.076 0.000 1.068 558 S CA -1.077 57.182 58.200 0.097 0.000 1.129 558 S CB 0.646 63.876 63.200 0.051 0.000 1.435 558 S HN -0.131 nan 8.310 nan 0.000 0.410 559 P HA 0.569 nan 4.420 nan 0.000 0.302 559 P C -0.662 176.686 177.300 0.080 0.000 1.307 559 P CA -0.378 62.775 63.100 0.088 0.000 0.754 559 P CB 0.703 32.574 31.700 0.285 0.000 1.298 560 N N -3.306 115.431 118.700 0.063 0.000 3.479 560 N HA 0.293 5.031 4.740 -0.003 0.000 0.336 560 N C 0.976 176.529 175.510 0.073 0.000 1.623 560 N CA 0.027 53.111 53.050 0.055 0.000 0.759 560 N CB -1.262 37.237 38.487 0.019 0.000 2.016 560 N HN 0.359 nan 8.380 nan 0.000 0.637 561 T N -1.050 113.531 114.554 0.045 0.000 2.995 561 T HA 0.076 4.424 4.350 -0.003 0.000 0.269 561 T C 1.268 175.992 174.700 0.040 0.000 1.091 561 T CA 1.542 63.667 62.100 0.042 0.000 1.128 561 T CB -0.535 68.345 68.868 0.019 0.000 0.891 561 T HN 0.450 nan 8.240 nan 0.000 0.492 562 S N 0.845 116.557 115.700 0.021 0.000 2.556 562 S HA 0.146 4.615 4.470 -0.003 0.000 0.216 562 S C 0.744 175.333 174.600 -0.019 0.000 0.970 562 S CA -0.242 57.962 58.200 0.006 0.000 0.912 562 S CB 0.190 63.388 63.200 -0.005 0.000 0.790 562 S HN 0.550 nan 8.310 nan 0.000 0.504 563 T N 4.182 118.711 114.554 -0.042 0.000 2.831 563 T HA -0.001 4.347 4.350 -0.003 0.000 0.291 563 T C 0.138 174.681 174.700 -0.262 0.000 0.981 563 T CA 0.139 62.114 62.100 -0.207 0.000 1.174 563 T CB -0.047 68.615 68.868 -0.345 0.000 0.929 563 T HN 0.242 nan 8.240 nan 0.000 0.532 564 N N 2.409 120.954 118.700 -0.258 0.000 2.408 564 N HA 0.058 4.796 4.740 -0.003 0.000 0.257 564 N C -0.152 175.195 175.510 -0.271 0.000 1.064 564 N CA -0.340 52.606 53.050 -0.174 0.000 0.952 564 N CB 0.605 39.018 38.487 -0.123 0.000 1.093 564 N HN 0.699 nan 8.380 nan 0.000 0.490 565 W N 2.652 123.966 121.300 0.022 0.000 3.290 565 W HA 0.263 4.922 4.660 -0.002 0.000 0.287 565 W C 1.053 177.515 176.519 -0.095 0.000 1.288 565 W CA -0.362 57.032 57.345 0.080 0.000 1.725 565 W CB 0.475 30.092 29.460 0.260 0.000 1.103 565 W HN 0.398 nan 8.180 nan 0.000 0.670 566 M N -0.048 119.461 119.600 -0.151 0.000 2.869 566 M HA 0.180 4.658 4.480 -0.003 0.000 0.338 566 M C 0.853 176.784 176.300 -0.615 0.000 1.227 566 M CA 0.414 55.381 55.300 -0.555 0.000 0.946 566 M CB 0.217 32.460 32.600 -0.594 0.000 1.299 566 M HN -0.224 nan 8.290 nan 0.000 0.518 567 S N 1.380 116.779 115.700 -0.500 0.000 2.484 567 S HA 0.396 4.864 4.470 -0.003 0.000 0.242 567 S C -0.583 173.855 174.600 -0.270 0.000 1.158 567 S CA -0.625 57.285 58.200 -0.483 0.000 1.162 567 S CB -0.348 62.420 63.200 -0.720 0.000 0.850 567 S HN 0.369 nan 8.310 nan 0.000 0.477 568 F N -1.363 118.429 119.950 -0.264 0.000 2.626 568 F HA 0.747 5.272 4.527 -0.002 0.000 0.311 568 F C -1.287 174.312 175.800 -0.336 0.000 1.088 568 F CA -2.035 55.872 58.000 -0.156 0.000 0.949 568 F CB 0.516 39.457 39.000 -0.099 0.000 1.322 568 F HN -0.102 nan 8.300 nan 0.000 0.461 569 F N 2.354 122.348 119.950 0.074 0.000 2.394 569 F HA 0.605 5.131 4.527 -0.003 0.000 0.340 569 F C -0.310 175.458 175.800 -0.053 0.000 1.105 569 F CA -0.643 57.285 58.000 -0.120 0.000 1.124 569 F CB 1.671 40.593 39.000 -0.129 0.000 1.145 569 F HN 0.478 nan 8.300 nan 0.000 0.505 570 L N 4.726 125.851 121.223 -0.162 0.000 2.346 570 L HA 0.581 4.920 4.340 -0.003 0.000 0.276 570 L C -1.716 174.883 176.870 -0.451 0.000 1.006 570 L CA -0.840 53.923 54.840 -0.129 0.000 0.817 570 L CB 0.970 42.992 42.059 -0.062 0.000 1.272 570 L HN 0.447 nan 8.230 nan 0.000 0.421 571 Y N 3.264 123.639 120.300 0.124 0.000 2.477 571 Y HA 0.543 5.091 4.550 -0.003 0.000 0.347 571 Y C -0.456 175.514 175.900 0.117 0.000 0.981 571 Y CA -0.778 57.388 58.100 0.110 0.000 1.033 571 Y CB 1.921 40.437 38.460 0.093 0.000 1.245 571 Y HN 0.455 nan 8.280 nan 0.000 0.455 572 K N 2.758 123.311 120.400 0.255 0.000 2.413 572 K HA 0.241 4.560 4.320 -0.003 0.000 0.257 572 K C -0.971 175.727 176.600 0.162 0.000 0.946 572 K CA -0.442 55.964 56.287 0.199 0.000 0.823 572 K CB 0.768 33.382 32.500 0.190 0.000 1.109 572 K HN 0.822 nan 8.250 nan 0.000 0.427 573 D N 3.746 124.224 120.400 0.130 0.000 2.702 573 D HA -0.222 4.417 4.640 -0.003 0.000 0.233 573 D C 0.682 177.031 176.300 0.082 0.000 1.164 573 D CA 1.697 55.749 54.000 0.087 0.000 0.638 573 D CB -1.057 39.784 40.800 0.069 0.000 1.041 573 D HN 1.122 nan 8.370 nan 0.000 0.422 574 G N -0.270 108.591 108.800 0.102 0.000 2.179 574 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.260 574 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.260 574 G C 0.006 174.992 174.900 0.144 0.000 0.977 574 G CA 0.497 45.624 45.100 0.045 0.000 0.641 574 G HN 0.517 nan 8.290 nan 0.000 0.533 575 E N 0.617 120.941 120.200 0.206 0.000 2.174 575 E HA 0.484 4.832 4.350 -0.003 0.000 0.282 575 E C 0.635 177.393 176.600 0.265 0.000 0.992 575 E CA -0.859 55.666 56.400 0.209 0.000 0.803 575 E CB 2.278 32.055 29.700 0.129 0.000 1.090 575 E HN 0.171 nan 8.360 nan 0.000 0.396 576 V N 3.478 123.540 119.914 0.247 0.000 2.814 576 V HA -0.118 4.000 4.120 -0.003 0.000 0.307 576 V C 0.444 176.539 176.094 0.001 0.000 1.089 576 V CA 0.298 62.596 62.300 -0.003 0.000 1.212 576 V CB 0.128 31.964 31.823 0.021 0.000 0.912 576 V HN 0.651 nan 8.190 nan 0.000 0.497 577 Q N 2.188 121.942 119.800 -0.077 0.000 2.348 577 Q HA 0.348 4.687 4.340 -0.003 0.000 0.271 577 Q C -0.330 175.699 176.000 0.048 0.000 1.067 577 Q CA -0.973 54.855 55.803 0.042 0.000 0.839 577 Q CB 1.523 30.285 28.738 0.039 0.000 1.354 577 Q HN 0.722 nan 8.270 nan 0.000 0.447 578 N N 0.545 119.337 118.700 0.154 0.000 2.508 578 N HA 0.037 4.776 4.740 -0.003 0.000 0.253 578 N C 0.258 175.912 175.510 0.240 0.000 1.145 578 N CA 0.341 53.490 53.050 0.165 0.000 0.973 578 N CB 0.452 39.026 38.487 0.145 0.000 1.305 578 N HN 0.379 nan 8.380 nan 0.000 0.506 579 T N 2.327 116.944 114.554 0.104 0.000 2.803 579 T HA -0.129 4.219 4.350 -0.003 0.000 0.269 579 T C 1.087 175.784 174.700 -0.005 0.000 1.052 579 T CA 1.250 63.319 62.100 -0.051 0.000 1.136 579 T CB -0.369 68.270 68.868 -0.382 0.000 0.864 579 T HN 0.527 nan 8.240 nan 0.000 0.467 580 F N 1.031 120.972 119.950 -0.016 0.000 2.771 580 F HA 0.208 4.734 4.527 -0.002 0.000 0.299 580 F C 2.225 178.043 175.800 0.029 0.000 1.177 580 F CA 0.087 58.084 58.000 -0.005 0.000 1.450 580 F CB -0.036 38.948 39.000 -0.026 0.000 1.114 580 F HN 0.230 nan 8.300 nan 0.000 0.587 581 G N -2.091 106.840 108.800 0.218 0.000 3.192 581 G HA2 0.072 4.031 3.960 -0.003 0.000 0.239 581 G HA3 0.072 4.031 3.960 -0.003 0.000 0.239 581 G C -0.151 174.767 174.900 0.030 0.000 1.084 581 G CA -0.073 45.091 45.100 0.108 0.000 0.784 581 G HN 0.189 nan 8.290 nan 0.000 0.540 582 Y N 0.638 120.923 120.300 -0.026 0.000 2.335 582 Y HA 0.492 5.041 4.550 -0.003 0.000 0.323 582 Y C 0.829 176.676 175.900 -0.089 0.000 1.224 582 Y CA -0.587 57.482 58.100 -0.052 0.000 1.241 582 Y CB 1.803 40.227 38.460 -0.059 0.000 1.235 582 Y HN -0.009 nan 8.280 nan 0.000 0.492 583 S N 3.022 118.746 115.700 0.039 0.000 2.422 583 S HA 0.075 4.544 4.470 -0.003 0.000 0.283 583 S C 0.937 175.459 174.600 -0.130 0.000 1.163 583 S CA -0.656 57.521 58.200 -0.039 0.000 1.054 583 S CB -0.002 63.175 63.200 -0.038 0.000 0.967 583 S HN 0.680 nan 8.310 nan 0.000 0.499 584 L N 5.503 126.561 121.223 -0.276 0.000 2.013 584 L HA -0.071 4.267 4.340 -0.003 0.000 0.212 584 L C 2.833 179.246 176.870 -0.763 0.000 1.073 584 L CA 2.327 56.748 54.840 -0.697 0.000 0.753 584 L CB -1.494 40.071 42.059 -0.823 0.000 0.890 584 L HN 0.847 nan 8.230 nan 0.000 0.432 585 S N -0.656 114.824 115.700 -0.368 0.000 2.365 585 S HA -0.298 4.170 4.470 -0.003 0.000 0.225 585 S C 1.967 176.580 174.600 0.022 0.000 1.039 585 S CA 2.055 60.201 58.200 -0.091 0.000 1.033 585 S CB -0.396 62.802 63.200 -0.003 0.000 0.887 585 S HN 0.625 nan 8.310 nan 0.000 0.447 586 N N 0.207 118.892 118.700 -0.025 0.000 2.216 586 N HA -0.010 4.728 4.740 -0.003 0.000 0.183 586 N C 1.713 177.247 175.510 0.039 0.000 1.017 586 N CA 1.124 54.194 53.050 0.033 0.000 0.861 586 N CB -0.490 38.014 38.487 0.028 0.000 0.986 586 N HN 0.377 nan 8.380 nan 0.000 0.428 587 L N -0.244 120.958 121.223 -0.035 0.000 1.990 587 L HA -0.108 4.231 4.340 -0.003 0.000 0.213 587 L C 1.574 178.547 176.870 0.171 0.000 1.072 587 L CA 1.762 56.611 54.840 0.016 0.000 0.755 587 L CB -0.908 41.058 42.059 -0.155 0.000 0.889 587 L HN 0.110 nan 8.230 nan 0.000 0.432 588 F N -0.032 119.994 119.950 0.127 0.000 2.113 588 F HA -0.126 4.399 4.527 -0.003 0.000 0.297 588 F C 2.984 178.881 175.800 0.161 0.000 1.103 588 F CA 1.178 59.295 58.000 0.196 0.000 1.248 588 F CB -1.809 37.282 39.000 0.151 0.000 0.999 588 F HN 0.354 nan 8.300 nan 0.000 0.475 589 S N -0.772 115.122 115.700 0.322 0.000 2.399 589 S HA -0.204 4.264 4.470 -0.003 0.000 0.231 589 S C 1.901 176.573 174.600 0.121 0.000 1.022 589 S CA 1.543 59.862 58.200 0.199 0.000 0.983 589 S CB -0.496 62.797 63.200 0.155 0.000 0.803 589 S HN 0.564 nan 8.310 nan 0.000 0.480 590 E N 0.168 120.432 120.200 0.106 0.000 2.132 590 E HA 0.096 4.444 4.350 -0.003 0.000 0.193 590 E C 1.647 178.239 176.600 -0.014 0.000 0.951 590 E CA 0.747 57.174 56.400 0.045 0.000 0.843 590 E CB 0.264 29.989 29.700 0.041 0.000 0.807 590 E HN 0.579 nan 8.360 nan 0.000 0.467 591 S N -0.557 115.115 115.700 -0.046 0.000 2.502 591 S HA 0.168 4.636 4.470 -0.003 0.000 0.228 591 S C -0.052 174.174 174.600 -0.624 0.000 1.061 591 S CA -0.028 57.956 58.200 -0.360 0.000 0.935 591 S CB 0.447 63.364 63.200 -0.471 0.000 0.809 591 S HN 0.112 nan 8.310 nan 0.000 0.510 592 F N 1.226 121.303 119.950 0.211 0.000 2.622 592 F HA 0.421 4.947 4.527 -0.002 0.000 0.338 592 F C -2.508 173.377 175.800 0.140 0.000 1.334 592 F CA -2.109 56.011 58.000 0.200 0.000 1.179 592 F CB 1.205 40.419 39.000 0.356 0.000 1.471 592 F HN -0.034 nan 8.300 nan 0.000 0.576 593 P HA -0.109 nan 4.420 nan 0.000 0.225 593 P C 2.062 179.364 177.300 0.003 0.000 1.148 593 P CA 1.052 64.215 63.100 0.104 0.000 0.779 593 P CB 0.437 32.170 31.700 0.055 0.000 0.780 594 I N -1.875 118.604 120.570 -0.151 0.000 2.567 594 I HA -0.210 3.959 4.170 -0.003 0.000 0.257 594 I C 0.965 176.867 176.117 -0.358 0.000 1.184 594 I CA 1.354 62.468 61.300 -0.311 0.000 1.451 594 I CB -0.054 37.664 38.000 -0.470 0.000 1.089 594 I HN -0.149 nan 8.210 nan 0.000 0.441 595 F N -0.730 119.159 119.950 -0.102 0.000 2.776 595 F HA 0.086 4.611 4.527 -0.002 0.000 0.300 595 F C 2.556 178.275 175.800 -0.134 0.000 1.116 595 F CA 0.429 58.266 58.000 -0.271 0.000 1.375 595 F CB -0.699 37.732 39.000 -0.948 0.000 1.109 595 F HN -0.022 nan 8.300 nan 0.000 0.585 596 S N 0.748 116.565 115.700 0.195 0.000 2.345 596 S HA -0.140 4.328 4.470 -0.003 0.000 0.220 596 S C 2.193 177.020 174.600 0.378 0.000 1.031 596 S CA 1.358 59.786 58.200 0.381 0.000 0.996 596 S CB -0.335 63.039 63.200 0.291 0.000 0.882 596 S HN 0.303 nan 8.310 nan 0.000 0.445 597 I N 2.836 123.522 120.570 0.195 0.000 2.127 597 I HA -0.126 4.043 4.170 -0.003 0.000 0.241 597 I C -0.668 175.551 176.117 0.169 0.000 1.075 597 I CA 1.394 62.781 61.300 0.144 0.000 1.334 597 I CB -1.222 36.824 38.000 0.076 0.000 1.040 597 I HN 0.358 nan 8.210 nan 0.000 0.405 598 P HA -0.226 nan 4.420 nan 0.000 0.218 598 P C 1.527 178.939 177.300 0.187 0.000 1.149 598 P CA 1.629 64.870 63.100 0.234 0.000 0.817 598 P CB -0.207 31.700 31.700 0.346 0.000 0.785 599 Y N 1.044 121.293 120.300 -0.085 0.000 2.114 599 Y HA -0.227 4.321 4.550 -0.003 0.000 0.284 599 Y C 2.506 178.208 175.900 -0.330 0.000 1.143 599 Y CA 1.899 59.645 58.100 -0.590 0.000 1.135 599 Y CB -1.222 36.922 38.460 -0.526 0.000 0.980 599 Y HN -0.014 nan 8.280 nan 0.000 0.499 600 H N -0.171 118.754 119.070 -0.242 0.000 2.387 600 H HA -0.097 4.457 4.556 -0.002 0.000 0.299 600 H C 2.264 177.470 175.328 -0.203 0.000 1.090 600 H CA 1.960 57.838 56.048 -0.283 0.000 1.332 600 H CB -0.205 29.494 29.762 -0.104 0.000 1.386 600 H HN 0.320 nan 8.280 nan 0.000 0.516 601 K N 0.593 120.995 120.400 0.003 0.000 2.032 601 K HA -0.138 4.181 4.320 -0.003 0.000 0.209 601 K C 2.313 178.885 176.600 -0.047 0.000 1.048 601 K CA 1.335 57.612 56.287 -0.016 0.000 0.927 601 K CB -0.190 32.326 32.500 0.027 0.000 0.712 601 K HN 0.261 nan 8.250 nan 0.000 0.441 602 A N 0.229 123.028 122.820 -0.036 0.000 1.930 602 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 602 A C 2.022 179.540 177.584 -0.109 0.000 1.175 602 A CA 1.145 53.184 52.037 0.004 0.000 0.627 602 A CB -0.761 18.372 19.000 0.222 0.000 0.815 602 A HN 0.506 nan 8.150 nan 0.000 0.443 603 F N 1.907 121.581 119.950 -0.461 0.000 2.075 603 F HA -0.206 4.320 4.527 -0.002 0.000 0.297 603 F C 2.884 178.497 175.800 -0.313 0.000 1.113 603 F CA 2.160 59.851 58.000 -0.515 0.000 1.218 603 F CB -0.362 38.086 39.000 -0.919 0.000 0.984 603 F HN 0.328 nan 8.300 nan 0.000 0.472 604 S N -0.448 115.250 115.700 -0.004 0.000 2.382 604 S HA -0.304 4.165 4.470 -0.003 0.000 0.228 604 S C 1.965 176.528 174.600 -0.062 0.000 1.027 604 S CA 1.281 59.480 58.200 -0.002 0.000 0.991 604 S CB -0.882 62.275 63.200 -0.072 0.000 0.823 604 S HN 0.564 nan 8.310 nan 0.000 0.469 605 Q N 2.417 122.151 119.800 -0.109 0.000 2.050 605 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 605 Q C 2.156 178.095 176.000 -0.102 0.000 0.980 605 Q CA 1.918 57.650 55.803 -0.117 0.000 0.840 605 Q CB -0.648 28.040 28.738 -0.083 0.000 0.898 605 Q HN 0.719 nan 8.270 nan 0.000 0.424 606 N N -0.832 117.798 118.700 -0.117 0.000 2.188 606 N HA -0.157 4.581 4.740 -0.003 0.000 0.184 606 N C 1.705 177.142 175.510 -0.123 0.000 1.018 606 N CA 1.200 54.173 53.050 -0.128 0.000 0.858 606 N CB -0.209 38.174 38.487 -0.173 0.000 0.989 606 N HN 0.348 nan 8.380 nan 0.000 0.426 607 F N 2.060 121.838 119.950 -0.288 0.000 2.075 607 F HA -0.115 4.410 4.527 -0.003 0.000 0.297 607 F C 2.185 177.969 175.800 -0.026 0.000 1.113 607 F CA 1.211 59.107 58.000 -0.173 0.000 1.218 607 F CB -0.698 38.205 39.000 -0.161 0.000 0.984 607 F HN -0.178 nan 8.300 nan 0.000 0.472 608 V N -0.336 119.365 119.914 -0.354 0.000 2.515 608 V HA -0.234 3.884 4.120 -0.003 0.000 0.250 608 V C 2.500 178.467 176.094 -0.212 0.000 1.058 608 V CA 1.874 63.936 62.300 -0.397 0.000 1.064 608 V CB -1.028 30.662 31.823 -0.223 0.000 0.675 608 V HN 0.378 nan 8.190 nan 0.000 0.461 609 S N 0.815 116.432 115.700 -0.139 0.000 2.368 609 S HA -0.119 4.349 4.470 -0.003 0.000 0.225 609 S C 2.130 176.684 174.600 -0.077 0.000 1.030 609 S CA 1.396 59.557 58.200 -0.066 0.000 0.999 609 S CB -0.665 62.508 63.200 -0.047 0.000 0.844 609 S HN 0.690 nan 8.310 nan 0.000 0.459 610 G N 1.773 110.505 108.800 -0.113 0.000 2.442 610 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.219 610 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.219 610 G C 1.252 176.095 174.900 -0.095 0.000 1.141 610 G CA 0.598 45.647 45.100 -0.085 0.000 0.763 610 G HN 0.389 nan 8.290 nan 0.000 0.554 611 I N 0.317 120.780 120.570 -0.178 0.000 2.286 611 I HA 0.002 4.170 4.170 -0.003 0.000 0.245 611 I C 2.619 178.728 176.117 -0.013 0.000 1.104 611 I CA 0.514 61.752 61.300 -0.103 0.000 1.397 611 I CB -0.908 37.004 38.000 -0.147 0.000 1.072 611 I HN 0.053 nan 8.210 nan 0.000 0.417 612 L N 0.906 122.130 121.223 0.002 0.000 2.079 612 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 612 L C 2.174 179.024 176.870 -0.033 0.000 1.081 612 L CA 1.731 56.583 54.840 0.020 0.000 0.752 612 L CB -1.305 40.792 42.059 0.063 0.000 0.896 612 L HN 0.226 nan 8.230 nan 0.000 0.433 613 D N -0.678 119.703 120.400 -0.032 0.000 2.149 613 D HA -0.186 4.452 4.640 -0.003 0.000 0.198 613 D C 2.196 178.468 176.300 -0.045 0.000 0.990 613 D CA 1.110 55.088 54.000 -0.036 0.000 0.839 613 D CB 0.020 40.802 40.800 -0.031 0.000 0.948 613 D HN 0.224 nan 8.370 nan 0.000 0.460 614 I N 0.137 120.678 120.570 -0.048 0.000 2.761 614 I HA -0.096 4.072 4.170 -0.003 0.000 0.261 614 I C 2.175 178.244 176.117 -0.081 0.000 1.198 614 I CA 0.646 61.913 61.300 -0.055 0.000 1.482 614 I CB -0.007 37.959 38.000 -0.056 0.000 1.100 614 I HN -0.003 nan 8.210 nan 0.000 0.445 615 L N -0.971 120.184 121.223 -0.113 0.000 2.388 615 L HA 0.225 4.564 4.340 -0.003 0.000 0.209 615 L C 0.419 177.167 176.870 -0.204 0.000 1.061 615 L CA 0.381 55.104 54.840 -0.195 0.000 0.834 615 L CB 0.157 42.038 42.059 -0.295 0.000 1.029 615 L HN -0.102 nan 8.230 nan 0.000 0.473 616 I N -0.301 120.144 120.570 -0.208 0.000 2.382 616 I HA 0.113 4.281 4.170 -0.003 0.000 0.286 616 I C 1.135 177.182 176.117 -0.116 0.000 1.002 616 I CA -0.180 60.989 61.300 -0.218 0.000 1.135 616 I CB 1.947 39.800 38.000 -0.246 0.000 1.288 616 I HN -0.018 nan 8.210 nan 0.000 0.448 617 S N 2.593 118.231 115.700 -0.103 0.000 2.377 617 S HA -0.090 4.378 4.470 -0.003 0.000 0.223 617 S C 0.833 175.404 174.600 -0.047 0.000 1.030 617 S CA 0.279 58.440 58.200 -0.064 0.000 0.970 617 S CB -0.197 62.966 63.200 -0.061 0.000 0.830 617 S HN 0.712 nan 8.310 nan 0.000 0.473 618 D N 2.499 122.870 120.400 -0.049 0.000 2.368 618 D HA 0.129 4.768 4.640 -0.003 0.000 0.268 618 D C 0.711 177.006 176.300 -0.007 0.000 1.298 618 D CA -0.011 53.975 54.000 -0.023 0.000 0.938 618 D CB -0.082 40.710 40.800 -0.014 0.000 1.101 618 D HN 0.072 nan 8.370 nan 0.000 0.509 619 N N 3.340 122.037 118.700 -0.005 0.000 2.184 619 N HA -0.242 4.497 4.740 -0.003 0.000 0.190 619 N C 1.342 176.863 175.510 0.017 0.000 1.011 619 N CA 1.117 54.170 53.050 0.005 0.000 0.867 619 N CB -0.081 38.407 38.487 0.001 0.000 0.993 619 N HN 0.667 nan 8.380 nan 0.000 0.433 620 E N 0.581 120.791 120.200 0.017 0.000 2.031 620 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 620 E C 1.876 178.502 176.600 0.043 0.000 0.994 620 E CA 0.728 57.139 56.400 0.020 0.000 0.800 620 E CB -0.415 29.296 29.700 0.018 0.000 0.752 620 E HN 0.187 nan 8.360 nan 0.000 0.447 621 L N 1.079 122.346 121.223 0.074 0.000 2.056 621 L HA -0.048 4.291 4.340 -0.003 0.000 0.207 621 L C 2.291 179.305 176.870 0.239 0.000 1.078 621 L CA 2.137 57.073 54.840 0.160 0.000 0.749 621 L CB -0.672 41.479 42.059 0.152 0.000 0.901 621 L HN 0.142 nan 8.230 nan 0.000 0.433 622 K N -0.842 119.634 120.400 0.127 0.000 2.103 622 K HA -0.214 4.104 4.320 -0.003 0.000 0.207 622 K C 2.057 178.766 176.600 0.181 0.000 1.048 622 K CA 1.458 57.821 56.287 0.125 0.000 0.930 622 K CB -0.100 32.422 32.500 0.036 0.000 0.716 622 K HN 0.270 nan 8.250 nan 0.000 0.444 623 E N 0.468 120.737 120.200 0.114 0.000 2.106 623 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 623 E C 2.030 178.686 176.600 0.093 0.000 0.984 623 E CA 0.777 57.226 56.400 0.082 0.000 0.806 623 E CB 0.097 29.812 29.700 0.025 0.000 0.750 623 E HN 0.258 nan 8.360 nan 0.000 0.458 624 R N -0.187 120.358 120.500 0.075 0.000 2.081 624 R HA -0.103 4.236 4.340 -0.003 0.000 0.235 624 R C 2.362 178.829 176.300 0.278 0.000 1.131 624 R CA 0.820 56.910 56.100 -0.017 0.000 0.960 624 R CB -1.025 29.107 30.300 -0.279 0.000 0.856 624 R HN 0.227 nan 8.270 nan 0.000 0.436 625 F N 0.875 120.989 119.950 0.274 0.000 2.146 625 F HA -0.104 4.421 4.527 -0.003 0.000 0.298 625 F C 2.433 178.435 175.800 0.336 0.000 1.096 625 F CA 0.804 59.023 58.000 0.364 0.000 1.275 625 F CB -0.331 38.760 39.000 0.152 0.000 1.008 625 F HN -0.107 nan 8.300 nan 0.000 0.480 626 I N -0.094 120.695 120.570 0.365 0.000 2.202 626 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 626 I C 2.408 178.620 176.117 0.160 0.000 1.091 626 I CA 1.496 62.921 61.300 0.209 0.000 1.368 626 I CB -1.100 36.976 38.000 0.127 0.000 1.058 626 I HN 0.137 nan 8.210 nan 0.000 0.410 627 E N 1.576 121.870 120.200 0.156 0.000 2.153 627 E HA -0.144 4.205 4.350 -0.003 0.000 0.194 627 E C 2.101 178.798 176.600 0.162 0.000 0.988 627 E CA 1.483 57.953 56.400 0.117 0.000 0.811 627 E CB -0.146 29.599 29.700 0.075 0.000 0.746 627 E HN 0.383 nan 8.360 nan 0.000 0.466 628 A N 0.081 123.060 122.820 0.266 0.000 2.125 628 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 628 A C 1.799 179.572 177.584 0.316 0.000 1.156 628 A CA 0.854 53.075 52.037 0.306 0.000 0.671 628 A CB -0.454 18.753 19.000 0.346 0.000 0.794 628 A HN 0.311 nan 8.150 nan 0.000 0.459 629 L N 0.350 121.655 121.223 0.137 0.000 2.353 629 L HA -0.104 4.234 4.340 -0.003 0.000 0.220 629 L C 1.390 178.168 176.870 -0.153 0.000 1.133 629 L CA 1.295 55.997 54.840 -0.230 0.000 0.798 629 L CB -1.061 40.828 42.059 -0.283 0.000 0.922 629 L HN 0.357 nan 8.230 nan 0.000 0.445 630 N N -1.846 116.872 118.700 0.029 0.000 2.463 630 N HA 0.015 4.753 4.740 -0.003 0.000 0.181 630 N C 0.517 176.078 175.510 0.084 0.000 1.078 630 N CA 0.283 53.350 53.050 0.027 0.000 0.902 630 N CB 0.399 38.911 38.487 0.042 0.000 0.970 630 N HN 0.195 nan 8.380 nan 0.000 0.451 631 S N -0.738 115.072 115.700 0.183 0.000 2.570 631 S HA 0.239 4.707 4.470 -0.003 0.000 0.270 631 S C -0.225 174.539 174.600 0.274 0.000 1.149 631 S CA -0.858 57.456 58.200 0.189 0.000 0.837 631 S CB 0.656 63.925 63.200 0.116 0.000 1.124 631 S HN 0.379 nan 8.310 nan 0.000 0.465 632 N N 1.505 120.299 118.700 0.157 0.000 2.383 632 N HA 0.168 4.907 4.740 -0.003 0.000 0.192 632 N C -0.198 175.219 175.510 -0.155 0.000 1.141 632 N CA -0.230 52.781 53.050 -0.064 0.000 0.851 632 N CB 0.174 38.656 38.487 -0.008 0.000 0.976 632 N HN 0.148 nan 8.380 nan 0.000 0.465 633 K N 0.304 120.672 120.400 -0.053 0.000 2.375 633 K HA 0.374 4.692 4.320 -0.003 0.000 0.249 633 K C -1.357 175.245 176.600 0.004 0.000 0.942 633 K CA -0.666 55.591 56.287 -0.050 0.000 0.806 633 K CB 2.099 34.590 32.500 -0.014 0.000 1.227 633 K HN 0.001 nan 8.250 nan 0.000 0.430 634 S N 0.644 116.355 115.700 0.020 0.000 2.547 634 S HA 0.291 4.760 4.470 -0.003 0.000 0.281 634 S C -0.455 174.219 174.600 0.122 0.000 1.118 634 S CA -0.564 57.706 58.200 0.118 0.000 0.947 634 S CB 0.999 64.326 63.200 0.212 0.000 1.053 634 S HN 0.460 nan 8.310 nan 0.000 0.482 635 D N 1.616 122.100 120.400 0.141 0.000 2.327 635 D HA 0.057 4.695 4.640 -0.003 0.000 0.205 635 D C -0.106 176.278 176.300 0.141 0.000 0.989 635 D CA 0.534 54.601 54.000 0.111 0.000 0.873 635 D CB 0.061 40.916 40.800 0.091 0.000 0.955 635 D HN 0.607 nan 8.370 nan 0.000 0.515 636 Y N 2.399 122.743 120.300 0.073 0.000 2.465 636 Y HA 0.114 4.663 4.550 -0.003 0.000 0.331 636 Y C 0.181 176.098 175.900 0.028 0.000 1.102 636 Y CA 0.069 58.183 58.100 0.023 0.000 1.358 636 Y CB 0.335 38.797 38.460 0.004 0.000 1.213 636 Y HN -0.397 nan 8.280 nan 0.000 0.525 637 K N 7.057 127.142 120.400 -0.524 0.000 2.328 637 K HA 0.444 4.763 4.320 -0.003 0.000 0.246 637 K C -0.770 175.478 176.600 -0.587 0.000 0.955 637 K CA -0.783 55.293 56.287 -0.351 0.000 0.817 637 K CB 1.984 34.378 32.500 -0.177 0.000 1.208 637 K HN 0.825 nan 8.250 nan 0.000 0.432 638 M N 2.926 122.332 119.600 -0.325 0.000 3.200 638 M HA 0.268 4.746 4.480 -0.003 0.000 0.335 638 M C 0.758 176.991 176.300 -0.110 0.000 1.446 638 M CA -0.004 55.131 55.300 -0.274 0.000 0.691 638 M CB 0.027 32.468 32.600 -0.266 0.000 1.409 638 M HN 0.528 nan 8.290 nan 0.000 0.488 639 I N -2.462 118.051 120.570 -0.094 0.000 4.035 639 I HA 0.504 4.672 4.170 -0.003 0.000 0.321 639 I C 1.005 177.100 176.117 -0.036 0.000 1.289 639 I CA -0.281 60.996 61.300 -0.038 0.000 1.236 639 I CB 0.195 38.189 38.000 -0.010 0.000 1.076 639 I HN 0.202 nan 8.210 nan 0.000 0.418 640 A N 2.033 124.818 122.820 -0.059 0.000 2.445 640 A HA 0.124 4.442 4.320 -0.003 0.000 0.242 640 A C 0.612 178.177 177.584 -0.031 0.000 1.075 640 A CA 0.204 52.217 52.037 -0.042 0.000 0.777 640 A CB 0.023 18.992 19.000 -0.052 0.000 1.013 640 A HN 0.441 nan 8.150 nan 0.000 0.493 641 D N 0.958 121.346 120.400 -0.019 0.000 2.149 641 D HA -0.222 4.416 4.640 -0.003 0.000 0.194 641 D C 1.325 177.617 176.300 -0.013 0.000 1.001 641 D CA 2.084 56.076 54.000 -0.013 0.000 0.849 641 D CB -0.078 40.716 40.800 -0.010 0.000 0.939 641 D HN 0.764 nan 8.370 nan 0.000 0.449 642 D N 0.492 120.883 120.400 -0.015 0.000 2.144 642 D HA -0.179 4.460 4.640 -0.003 0.000 0.200 642 D C 1.784 178.079 176.300 -0.009 0.000 0.978 642 D CA 0.773 54.767 54.000 -0.010 0.000 0.833 642 D CB -0.353 40.441 40.800 -0.010 0.000 0.961 642 D HN 0.218 nan 8.370 nan 0.000 0.470 643 Q N 0.760 120.543 119.800 -0.027 0.000 2.046 643 Q HA -0.095 4.243 4.340 -0.003 0.000 0.200 643 Q C 2.324 178.322 176.000 -0.003 0.000 0.975 643 Q CA 1.044 56.827 55.803 -0.034 0.000 0.836 643 Q CB -0.371 28.304 28.738 -0.105 0.000 0.896 643 Q HN 0.550 nan 8.270 nan 0.000 0.428 644 Q N 0.092 119.887 119.800 -0.008 0.000 2.291 644 Q HA -0.077 4.261 4.340 -0.003 0.000 0.206 644 Q C 2.042 178.052 176.000 0.017 0.000 0.976 644 Q CA 0.587 56.394 55.803 0.007 0.000 0.875 644 Q CB -0.017 28.719 28.738 -0.003 0.000 0.927 644 Q HN 0.268 nan 8.270 nan 0.000 0.450 645 R N 0.948 121.454 120.500 0.011 0.000 2.093 645 R HA -0.089 4.250 4.340 -0.003 0.000 0.224 645 R C 2.126 178.438 176.300 0.020 0.000 1.101 645 R CA 1.266 57.371 56.100 0.008 0.000 0.979 645 R CB 0.067 30.366 30.300 -0.000 0.000 0.877 645 R HN 0.230 nan 8.270 nan 0.000 0.441 646 K N -0.220 120.202 120.400 0.036 0.000 2.366 646 K HA -0.022 4.296 4.320 -0.003 0.000 0.198 646 K C 1.620 178.282 176.600 0.102 0.000 1.044 646 K CA 0.612 56.930 56.287 0.051 0.000 0.973 646 K CB 0.028 32.562 32.500 0.056 0.000 0.767 646 K HN -0.039 nan 8.250 nan 0.000 0.475 647 L N 1.768 123.074 121.223 0.139 0.000 2.072 647 L HA 0.014 4.353 4.340 -0.003 0.000 0.205 647 L C 2.599 179.602 176.870 0.221 0.000 1.079 647 L CA 1.775 56.767 54.840 0.253 0.000 0.752 647 L CB -1.104 41.046 42.059 0.152 0.000 0.906 647 L HN 0.342 nan 8.230 nan 0.000 0.436 648 A N -1.445 121.428 122.820 0.089 0.000 1.902 648 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 648 A C 2.500 180.068 177.584 -0.026 0.000 1.181 648 A CA 1.845 53.901 52.037 0.032 0.000 0.623 648 A CB -1.307 17.692 19.000 -0.002 0.000 0.818 648 A HN 0.529 nan 8.150 nan 0.000 0.443 649 C N -1.216 118.063 119.300 -0.036 0.000 2.403 649 C HA -0.080 4.378 4.460 -0.003 0.000 0.277 649 C C 2.721 177.591 174.990 -0.199 0.000 1.248 649 C CA 1.244 60.204 59.018 -0.096 0.000 1.762 649 C CB -1.267 26.433 27.740 -0.067 0.000 2.014 649 C HN 0.471 nan 8.230 nan 0.000 0.486 650 V N -1.718 118.080 119.914 -0.194 0.000 2.379 650 V HA -0.122 3.997 4.120 -0.003 0.000 0.243 650 V C 2.224 177.822 176.094 -0.827 0.000 1.035 650 V CA 1.433 63.448 62.300 -0.475 0.000 1.035 650 V CB -0.512 31.020 31.823 -0.484 0.000 0.673 650 V HN 0.664 nan 8.190 nan 0.000 0.457 651 W N 0.194 121.214 121.300 -0.467 0.000 2.640 651 W HA 0.031 4.689 4.660 -0.002 0.000 0.268 651 W C 2.339 178.595 176.519 -0.437 0.000 1.263 651 W CA 0.400 57.453 57.345 -0.486 0.000 1.344 651 W CB -0.466 28.832 29.460 -0.270 0.000 1.093 651 W HN 0.360 nan 8.180 nan 0.000 0.603 652 N N 0.791 119.400 118.700 -0.152 0.000 2.060 652 N HA -0.186 4.553 4.740 -0.003 0.000 0.195 652 N C -1.076 174.316 175.510 -0.196 0.000 1.028 652 N CA 1.666 54.636 53.050 -0.133 0.000 0.861 652 N CB -1.880 36.542 38.487 -0.108 0.000 1.029 652 N HN 0.082 nan 8.380 nan 0.000 0.428 653 P HA -0.070 nan 4.420 nan 0.000 0.221 653 P C 0.962 178.144 177.300 -0.196 0.000 1.145 653 P CA 1.014 63.918 63.100 -0.326 0.000 0.795 653 P CB -0.181 31.219 31.700 -0.499 0.000 0.775 654 F N -1.987 117.836 119.950 -0.212 0.000 2.569 654 F HA 0.137 4.663 4.527 -0.003 0.000 0.295 654 F C 1.170 176.937 175.800 -0.055 0.000 1.115 654 F CA -0.322 57.486 58.000 -0.320 0.000 1.450 654 F CB 0.160 38.686 39.000 -0.790 0.000 1.107 654 F HN -0.234 nan 8.300 nan 0.000 0.563 655 L N 0.691 122.002 121.223 0.148 0.000 2.329 655 L HA 0.314 4.652 4.340 -0.003 0.000 0.279 655 L C -0.838 176.081 176.870 0.082 0.000 1.014 655 L CA -0.687 54.240 54.840 0.145 0.000 0.814 655 L CB 1.476 43.611 42.059 0.127 0.000 1.257 655 L HN -0.205 nan 8.230 nan 0.000 0.424 656 D N 2.460 122.918 120.400 0.096 0.000 2.485 656 D HA 0.416 5.054 4.640 -0.003 0.000 0.256 656 D C 0.728 177.073 176.300 0.076 0.000 1.141 656 D CA 0.682 54.727 54.000 0.075 0.000 0.942 656 D CB 0.763 41.616 40.800 0.088 0.000 1.003 656 D HN 0.732 nan 8.370 nan 0.000 0.507 657 G N 2.832 111.645 108.800 0.022 0.000 2.601 657 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.306 657 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.306 657 G C 0.872 175.710 174.900 -0.103 0.000 1.172 657 G CA 0.424 45.510 45.100 -0.023 0.000 0.966 657 G HN 0.501 nan 8.290 nan 0.000 0.542 658 W N 2.817 124.155 121.300 0.063 0.000 3.211 658 W HA 0.484 5.142 4.660 -0.003 0.000 0.292 658 W C 1.297 177.860 176.519 0.073 0.000 1.268 658 W CA 0.456 57.839 57.345 0.064 0.000 1.702 658 W CB 0.441 29.924 29.460 0.039 0.000 1.092 658 W HN 0.448 nan 8.180 nan 0.000 0.643 659 E N 0.626 120.975 120.200 0.248 0.000 2.222 659 E HA 0.395 4.744 4.350 -0.003 0.000 0.267 659 E C -0.450 176.257 176.600 0.178 0.000 0.963 659 E CA -0.928 55.590 56.400 0.197 0.000 0.837 659 E CB 1.776 31.577 29.700 0.169 0.000 1.183 659 E HN -0.231 nan 8.360 nan 0.000 0.403 660 L N 2.636 123.965 121.223 0.177 0.000 2.380 660 L HA 0.143 4.481 4.340 -0.003 0.000 0.273 660 L C 0.911 177.896 176.870 0.192 0.000 1.138 660 L CA -0.449 54.523 54.840 0.219 0.000 0.832 660 L CB -0.126 42.076 42.059 0.238 0.000 1.124 660 L HN 0.588 nan 8.230 nan 0.000 0.454 661 N N 2.103 120.926 118.700 0.205 0.000 2.424 661 N HA 0.141 4.879 4.740 -0.003 0.000 0.257 661 N C 0.768 176.373 175.510 0.159 0.000 1.250 661 N CA -0.072 53.075 53.050 0.161 0.000 0.946 661 N CB 1.413 39.983 38.487 0.139 0.000 1.175 661 N HN 0.687 nan 8.380 nan 0.000 0.477 662 A N 0.492 123.382 122.820 0.116 0.000 1.940 662 A HA -0.271 4.047 4.320 -0.003 0.000 0.219 662 A C 2.224 179.864 177.584 0.093 0.000 1.176 662 A CA 1.649 53.741 52.037 0.092 0.000 0.631 662 A CB -0.856 18.186 19.000 0.069 0.000 0.814 662 A HN 0.915 nan 8.150 nan 0.000 0.446 663 Q N -1.248 118.620 119.800 0.112 0.000 2.046 663 Q HA -0.247 4.091 4.340 -0.003 0.000 0.200 663 Q C 2.132 178.211 176.000 0.131 0.000 0.975 663 Q CA 1.638 57.506 55.803 0.109 0.000 0.836 663 Q CB -0.396 28.411 28.738 0.115 0.000 0.896 663 Q HN 0.874 nan 8.270 nan 0.000 0.428 664 H N -0.460 118.660 119.070 0.083 0.000 2.353 664 H HA -0.108 4.447 4.556 -0.003 0.000 0.300 664 H C 2.035 177.370 175.328 0.011 0.000 1.090 664 H CA 1.563 57.636 56.048 0.041 0.000 1.327 664 H CB 0.297 30.117 29.762 0.097 0.000 1.383 664 H HN 0.190 nan 8.280 nan 0.000 0.508 665 V N 1.398 121.333 119.914 0.035 0.000 2.295 665 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 665 V C 2.065 178.131 176.094 -0.046 0.000 1.049 665 V CA 2.162 64.450 62.300 -0.020 0.000 1.024 665 V CB -0.429 31.422 31.823 0.047 0.000 0.648 665 V HN 0.463 nan 8.190 nan 0.000 0.447 666 D N -0.708 119.686 120.400 -0.009 0.000 2.149 666 D HA -0.197 4.441 4.640 -0.003 0.000 0.198 666 D C 2.068 178.346 176.300 -0.037 0.000 0.990 666 D CA 1.220 55.214 54.000 -0.010 0.000 0.839 666 D CB -0.336 40.471 40.800 0.012 0.000 0.948 666 D HN 0.263 nan 8.370 nan 0.000 0.460 667 M N 0.407 119.967 119.600 -0.067 0.000 2.067 667 M HA -0.132 4.346 4.480 -0.003 0.000 0.260 667 M C 2.181 178.398 176.300 -0.139 0.000 1.069 667 M CA 1.212 56.454 55.300 -0.097 0.000 1.117 667 M CB -0.426 32.104 32.600 -0.117 0.000 1.334 667 M HN -0.022 nan 8.290 nan 0.000 0.407 668 I N 0.178 120.604 120.570 -0.240 0.000 2.142 668 I HA -0.348 3.820 4.170 -0.003 0.000 0.240 668 I C 2.340 178.418 176.117 -0.065 0.000 1.078 668 I CA 1.060 62.251 61.300 -0.182 0.000 1.343 668 I CB -0.371 37.484 38.000 -0.242 0.000 1.046 668 I HN 0.277 nan 8.210 nan 0.000 0.405 669 M N 0.071 119.641 119.600 -0.051 0.000 2.374 669 M HA -0.045 4.433 4.480 -0.003 0.000 0.264 669 M C 2.073 178.367 176.300 -0.009 0.000 1.067 669 M CA 1.262 56.553 55.300 -0.017 0.000 1.103 669 M CB -1.536 31.058 32.600 -0.011 0.000 1.402 669 M HN 0.300 nan 8.290 nan 0.000 0.444 670 G N 0.008 108.799 108.800 -0.014 0.000 3.042 670 G HA2 0.068 4.027 3.960 -0.003 0.000 0.212 670 G HA3 0.068 4.027 3.960 -0.003 0.000 0.212 670 G C 0.639 175.549 174.900 0.016 0.000 1.166 670 G CA 0.203 45.304 45.100 0.000 0.000 0.767 670 G HN 0.538 nan 8.290 nan 0.000 0.546 671 S N -0.885 114.824 115.700 0.016 0.000 2.566 671 S HA -0.011 4.457 4.470 -0.003 0.000 0.280 671 S C 1.279 175.933 174.600 0.089 0.000 1.343 671 S CA -0.065 58.166 58.200 0.051 0.000 1.036 671 S CB 0.649 63.877 63.200 0.046 0.000 0.866 671 S HN 0.376 nan 8.310 nan 0.000 0.526 672 H N 1.528 120.615 119.070 0.029 0.000 2.387 672 H HA -0.105 4.450 4.556 -0.003 0.000 0.299 672 H C 1.969 177.337 175.328 0.067 0.000 1.099 672 H CA 2.128 58.200 56.048 0.040 0.000 1.315 672 H CB -0.076 29.705 29.762 0.033 0.000 1.380 672 H HN 0.567 nan 8.280 nan 0.000 0.513 673 V N 0.532 120.520 119.914 0.123 0.000 2.307 673 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 673 V C 2.222 178.365 176.094 0.082 0.000 1.045 673 V CA 1.448 63.827 62.300 0.133 0.000 1.024 673 V CB -0.379 31.622 31.823 0.296 0.000 0.651 673 V HN 0.238 nan 8.190 nan 0.000 0.449 674 L N -0.103 121.166 121.223 0.076 0.000 2.249 674 L HA 0.097 4.436 4.340 -0.003 0.000 0.207 674 L C 2.278 179.145 176.870 -0.006 0.000 1.090 674 L CA 1.648 56.510 54.840 0.037 0.000 0.802 674 L CB -1.387 40.700 42.059 0.047 0.000 0.947 674 L HN 0.361 nan 8.230 nan 0.000 0.453 675 K N 0.142 120.533 120.400 -0.015 0.000 2.066 675 K HA -0.253 4.065 4.320 -0.003 0.000 0.221 675 K C 0.556 177.138 176.600 -0.030 0.000 1.056 675 K CA 2.244 58.517 56.287 -0.024 0.000 0.950 675 K CB 0.021 32.502 32.500 -0.032 0.000 0.726 675 K HN 0.296 nan 8.250 nan 0.000 0.456 676 D N -0.286 120.088 120.400 -0.044 0.000 2.424 676 D HA 0.101 4.739 4.640 -0.003 0.000 0.220 676 D C 0.026 176.309 176.300 -0.029 0.000 1.150 676 D CA 0.160 54.139 54.000 -0.035 0.000 0.831 676 D CB 0.257 41.033 40.800 -0.040 0.000 0.981 676 D HN 0.261 nan 8.370 nan 0.000 0.500 677 M N 1.012 120.593 119.600 -0.031 0.000 2.291 677 M HA 0.284 4.763 4.480 -0.003 0.000 0.324 677 M C -2.162 174.113 176.300 -0.042 0.000 1.148 677 M CA -1.516 53.762 55.300 -0.036 0.000 1.104 677 M CB 0.757 33.327 32.600 -0.051 0.000 1.483 677 M HN -0.306 nan 8.290 nan 0.000 0.467 678 P HA 0.093 nan 4.420 nan 0.000 0.272 678 P C 0.367 177.627 177.300 -0.066 0.000 1.230 678 P CA -0.228 62.841 63.100 -0.052 0.000 0.788 678 P CB 0.513 32.182 31.700 -0.052 0.000 0.949 679 L N 0.455 121.641 121.223 -0.062 0.000 1.989 679 L HA -0.234 4.105 4.340 -0.003 0.000 0.211 679 L C 2.652 179.467 176.870 -0.092 0.000 1.071 679 L CA 1.793 56.593 54.840 -0.068 0.000 0.749 679 L CB -0.533 41.489 42.059 -0.061 0.000 0.890 679 L HN 0.415 nan 8.230 nan 0.000 0.431 680 R N 0.445 120.883 120.500 -0.103 0.000 2.096 680 R HA -0.244 4.094 4.340 -0.003 0.000 0.240 680 R C 2.390 178.569 176.300 -0.201 0.000 1.139 680 R CA 1.966 57.981 56.100 -0.141 0.000 0.952 680 R CB -0.201 30.024 30.300 -0.125 0.000 0.854 680 R HN 0.182 nan 8.270 nan 0.000 0.436 681 K N 0.017 120.311 120.400 -0.177 0.000 2.057 681 K HA -0.202 4.117 4.320 -0.003 0.000 0.207 681 K C 2.070 178.530 176.600 -0.234 0.000 1.049 681 K CA 1.792 57.948 56.287 -0.219 0.000 0.931 681 K CB 0.015 32.417 32.500 -0.163 0.000 0.714 681 K HN 0.348 nan 8.250 nan 0.000 0.440 682 Q N -0.145 119.562 119.800 -0.156 0.000 2.061 682 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 682 Q C 2.161 178.102 176.000 -0.099 0.000 0.984 682 Q CA 1.685 57.420 55.803 -0.114 0.000 0.846 682 Q CB -0.212 28.489 28.738 -0.061 0.000 0.902 682 Q HN 0.419 nan 8.270 nan 0.000 0.421 683 A N 1.272 124.028 122.820 -0.105 0.000 1.933 683 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 683 A C 1.830 179.332 177.584 -0.138 0.000 1.175 683 A CA 1.558 53.558 52.037 -0.062 0.000 0.628 683 A CB -0.405 18.557 19.000 -0.063 0.000 0.814 683 A HN 0.351 nan 8.150 nan 0.000 0.444 684 E N -0.413 119.561 120.200 -0.376 0.000 2.106 684 E HA -0.131 4.218 4.350 -0.003 0.000 0.192 684 E C 1.847 178.293 176.600 -0.255 0.000 0.984 684 E CA 1.175 57.154 56.400 -0.702 0.000 0.806 684 E CB -0.258 28.809 29.700 -1.055 0.000 0.750 684 E HN 0.706 nan 8.360 nan 0.000 0.458 685 I N 0.866 121.296 120.570 -0.233 0.000 2.252 685 I HA -0.259 3.910 4.170 -0.003 0.000 0.245 685 I C 2.256 178.456 176.117 0.140 0.000 1.102 685 I CA 0.849 62.052 61.300 -0.162 0.000 1.385 685 I CB -0.123 37.628 38.000 -0.415 0.000 1.064 685 I HN 0.096 nan 8.210 nan 0.000 0.414 686 L N -0.349 120.955 121.223 0.135 0.000 2.042 686 L HA -0.254 4.085 4.340 -0.003 0.000 0.210 686 L C 2.536 179.592 176.870 0.310 0.000 1.076 686 L CA 1.530 56.505 54.840 0.225 0.000 0.749 686 L CB -0.615 41.550 42.059 0.177 0.000 0.893 686 L HN 0.195 nan 8.230 nan 0.000 0.432 687 F N 0.019 120.060 119.950 0.151 0.000 2.102 687 F HA -0.298 4.227 4.527 -0.003 0.000 0.298 687 F C 2.589 178.583 175.800 0.324 0.000 1.105 687 F CA 1.751 59.876 58.000 0.210 0.000 1.239 687 F CB -0.307 38.757 39.000 0.107 0.000 0.991 687 F HN 0.071 nan 8.300 nan 0.000 0.474 688 C N 0.043 119.718 119.300 0.626 0.000 2.413 688 C HA -0.167 4.291 4.460 -0.003 0.000 0.276 688 C C 2.632 177.973 174.990 0.586 0.000 1.248 688 C CA 0.519 59.919 59.018 0.637 0.000 1.742 688 C CB -1.388 26.732 27.740 0.634 0.000 2.017 688 C HN 0.493 nan 8.230 nan 0.000 0.481 689 L N 1.502 123.047 121.223 0.536 0.000 2.083 689 L HA 0.001 4.339 4.340 -0.003 0.000 0.209 689 L C 2.623 179.826 176.870 0.555 0.000 1.083 689 L CA 2.158 57.338 54.840 0.567 0.000 0.752 689 L CB -1.795 40.597 42.059 0.554 0.000 0.899 689 L HN 0.412 nan 8.230 nan 0.000 0.433 690 G N -1.050 107.975 108.800 0.374 0.000 2.469 690 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.219 690 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.219 690 G C 1.597 176.663 174.900 0.278 0.000 1.150 690 G CA 0.821 46.081 45.100 0.267 0.000 0.763 690 G HN 0.527 nan 8.290 nan 0.000 0.561 691 G N 0.163 109.124 108.800 0.267 0.000 2.408 691 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.217 691 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.217 691 G C 1.776 176.966 174.900 0.484 0.000 1.150 691 G CA 1.070 46.365 45.100 0.325 0.000 0.776 691 G HN 0.325 nan 8.290 nan 0.000 0.542 692 V N 0.363 120.602 119.914 0.541 0.000 2.287 692 V HA -0.162 3.956 4.120 -0.003 0.000 0.248 692 V C 2.498 178.682 176.094 0.150 0.000 1.053 692 V CA 1.704 64.211 62.300 0.346 0.000 1.027 692 V CB -0.580 31.345 31.823 0.170 0.000 0.646 692 V HN 0.341 nan 8.190 nan 0.000 0.447 693 F N -1.077 119.150 119.950 0.462 0.000 2.259 693 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 693 F C 2.535 178.496 175.800 0.267 0.000 1.088 693 F CA 1.235 59.508 58.000 0.454 0.000 1.358 693 F CB -1.015 38.279 39.000 0.490 0.000 1.040 693 F HN 0.133 nan 8.300 nan 0.000 0.505 694 C N 0.179 119.670 119.300 0.318 0.000 2.413 694 C HA -0.226 4.232 4.460 -0.003 0.000 0.276 694 C C 2.856 177.875 174.990 0.048 0.000 1.248 694 C CA 1.370 60.486 59.018 0.164 0.000 1.742 694 C CB -0.800 27.010 27.740 0.116 0.000 2.017 694 C HN 0.370 nan 8.230 nan 0.000 0.481 695 K N 0.030 120.414 120.400 -0.026 0.000 2.025 695 K HA -0.125 4.194 4.320 -0.003 0.000 0.207 695 K C 1.759 178.087 176.600 -0.453 0.000 1.049 695 K CA 1.755 57.847 56.287 -0.324 0.000 0.933 695 K CB -0.777 31.381 32.500 -0.570 0.000 0.714 695 K HN 0.509 nan 8.250 nan 0.000 0.438 696 Y N 1.021 121.101 120.300 -0.367 0.000 2.151 696 Y HA -0.232 4.316 4.550 -0.002 0.000 0.284 696 Y C 2.541 178.278 175.900 -0.272 0.000 1.166 696 Y CA 1.899 59.729 58.100 -0.451 0.000 1.163 696 Y CB -0.740 37.605 38.460 -0.191 0.000 0.974 696 Y HN 0.331 nan 8.280 nan 0.000 0.511 697 S N -0.609 115.140 115.700 0.082 0.000 2.561 697 S HA 0.013 4.481 4.470 -0.003 0.000 0.225 697 S C 1.035 175.644 174.600 0.016 0.000 0.977 697 S CA 0.040 58.291 58.200 0.085 0.000 0.926 697 S CB -0.829 62.441 63.200 0.117 0.000 0.769 697 S HN 0.327 nan 8.310 nan 0.000 0.533 698 S N 1.742 117.403 115.700 -0.065 0.000 2.624 698 S HA 0.326 4.794 4.470 -0.003 0.000 0.263 698 S C 1.295 175.848 174.600 -0.079 0.000 1.287 698 S CA -0.085 58.066 58.200 -0.081 0.000 0.990 698 S CB 0.949 64.071 63.200 -0.130 0.000 0.950 698 S HN 0.520 nan 8.310 nan 0.000 0.561 699 S N -0.311 115.343 115.700 -0.077 0.000 2.474 699 S HA -0.097 4.372 4.470 -0.003 0.000 0.235 699 S C 0.775 175.321 174.600 -0.090 0.000 0.997 699 S CA 0.919 59.072 58.200 -0.079 0.000 0.949 699 S CB -0.587 62.557 63.200 -0.093 0.000 0.766 699 S HN 0.730 nan 8.310 nan 0.000 0.517 700 D N 0.350 120.680 120.400 -0.117 0.000 2.323 700 D HA 0.185 4.823 4.640 -0.003 0.000 0.209 700 D C 1.338 177.558 176.300 -0.133 0.000 0.973 700 D CA 0.736 54.660 54.000 -0.126 0.000 0.874 700 D CB 0.074 40.778 40.800 -0.161 0.000 0.930 700 D HN 0.378 nan 8.370 nan 0.000 0.521 701 M N -1.375 118.131 119.600 -0.156 0.000 2.332 701 M HA 0.222 4.701 4.480 -0.003 0.000 0.209 701 M C 1.615 177.950 176.300 0.059 0.000 1.547 701 M CA -0.050 55.133 55.300 -0.195 0.000 1.863 701 M CB -1.092 31.216 32.600 -0.486 0.000 1.098 701 M HN -0.156 nan 8.290 nan 0.000 0.896 702 F N 0.554 120.473 119.950 -0.051 0.000 2.710 702 F HA 0.172 4.697 4.527 -0.002 0.000 0.298 702 F C 1.589 177.346 175.800 -0.072 0.000 1.137 702 F CA -0.401 57.562 58.000 -0.061 0.000 1.444 702 F CB -0.124 38.830 39.000 -0.076 0.000 1.111 702 F HN 0.358 nan 8.300 nan 0.000 0.580 703 G N -0.119 108.746 108.800 0.107 0.000 2.557 703 G HA2 0.403 4.361 3.960 -0.003 0.000 0.292 703 G HA3 0.403 4.361 3.960 -0.003 0.000 0.292 703 G C -0.669 174.232 174.900 0.002 0.000 1.237 703 G CA -0.092 45.033 45.100 0.043 0.000 0.978 703 G HN -0.023 nan 8.290 nan 0.000 0.498 704 T N -2.314 112.228 114.554 -0.019 0.000 2.724 704 T HA 0.331 4.680 4.350 -0.003 0.000 0.274 704 T C 1.048 175.668 174.700 -0.133 0.000 0.984 704 T CA -0.215 61.843 62.100 -0.069 0.000 1.024 704 T CB 1.728 70.568 68.868 -0.048 0.000 1.320 704 T HN 0.417 nan 8.240 nan 0.000 0.555 705 E N -0.374 119.647 120.200 -0.299 0.000 2.204 705 E HA -0.019 4.329 4.350 -0.003 0.000 0.194 705 E C 0.510 176.873 176.600 -0.396 0.000 0.989 705 E CA 1.707 57.824 56.400 -0.472 0.000 0.824 705 E CB -0.157 29.028 29.700 -0.858 0.000 0.756 705 E HN 0.671 nan 8.360 nan 0.000 0.477 706 Y N -1.167 119.144 120.300 0.018 0.000 2.500 706 Y HA 0.400 4.949 4.550 -0.003 0.000 0.246 706 Y C -0.100 175.819 175.900 0.033 0.000 1.146 706 Y CA -0.505 57.611 58.100 0.025 0.000 1.230 706 Y CB 0.762 39.233 38.460 0.018 0.000 1.214 706 Y HN -0.139 nan 8.280 nan 0.000 0.526 707 D N -0.834 119.642 120.400 0.127 0.000 2.623 707 D HA 0.549 5.188 4.640 -0.003 0.000 0.241 707 D C -1.081 175.258 176.300 0.065 0.000 1.241 707 D CA -0.311 53.749 54.000 0.100 0.000 0.788 707 D CB 1.816 42.671 40.800 0.091 0.000 1.413 707 D HN -0.081 nan 8.370 nan 0.000 0.429 708 S N 0.209 115.951 115.700 0.071 0.000 2.570 708 S HA 0.710 5.178 4.470 -0.003 0.000 0.270 708 S C -2.947 171.688 174.600 0.059 0.000 1.149 708 S CA -1.270 56.967 58.200 0.063 0.000 0.837 708 S CB 2.191 65.431 63.200 0.067 0.000 1.124 708 S HN 0.239 nan 8.310 nan 0.000 0.465 709 P HA 0.202 nan 4.420 nan 0.000 0.268 709 P C 0.515 177.829 177.300 0.023 0.000 1.485 709 P CA 0.010 63.130 63.100 0.034 0.000 1.102 709 P CB 0.312 32.040 31.700 0.046 0.000 1.501 710 E N 3.235 123.446 120.200 0.019 0.000 2.160 710 E HA -0.202 4.147 4.350 -0.003 0.000 0.195 710 E C 1.548 178.112 176.600 -0.060 0.000 0.991 710 E CA 0.929 57.337 56.400 0.014 0.000 0.810 710 E CB -0.683 29.024 29.700 0.011 0.000 0.742 710 E HN 0.216 nan 8.360 nan 0.000 0.466 711 I N 0.733 121.248 120.570 -0.092 0.000 2.361 711 I HA -0.153 4.016 4.170 -0.003 0.000 0.251 711 I C 1.921 177.916 176.117 -0.203 0.000 1.133 711 I CA 1.158 62.367 61.300 -0.151 0.000 1.413 711 I CB -0.343 37.587 38.000 -0.117 0.000 1.073 711 I HN 0.299 nan 8.210 nan 0.000 0.424 712 L N -0.203 120.910 121.223 -0.183 0.000 2.156 712 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 712 L C 2.663 179.587 176.870 0.091 0.000 1.095 712 L CA 0.749 55.514 54.840 -0.125 0.000 0.770 712 L CB -0.672 41.396 42.059 0.015 0.000 0.914 712 L HN 0.198 nan 8.230 nan 0.000 0.439 713 R N 0.738 121.292 120.500 0.089 0.000 2.081 713 R HA -0.166 4.173 4.340 -0.003 0.000 0.235 713 R C 2.431 178.844 176.300 0.188 0.000 1.131 713 R CA 1.449 57.650 56.100 0.168 0.000 0.960 713 R CB -0.032 30.387 30.300 0.198 0.000 0.856 713 R HN 0.270 nan 8.270 nan 0.000 0.436 714 R N -1.028 119.463 120.500 -0.014 0.000 2.075 714 R HA -0.166 4.172 4.340 -0.003 0.000 0.232 714 R C 2.191 178.551 176.300 0.099 0.000 1.126 714 R CA 1.627 57.634 56.100 -0.154 0.000 0.963 714 R CB -0.464 29.510 30.300 -0.542 0.000 0.858 714 R HN 0.279 nan 8.270 nan 0.000 0.435 715 Y N 1.163 121.432 120.300 -0.051 0.000 2.224 715 Y HA -0.175 4.373 4.550 -0.003 0.000 0.289 715 Y C 2.203 178.156 175.900 0.089 0.000 1.146 715 Y CA 1.110 59.207 58.100 -0.005 0.000 1.182 715 Y CB -0.378 37.957 38.460 -0.210 0.000 0.983 715 Y HN 0.057 nan 8.280 nan 0.000 0.524 716 A N 0.391 123.311 122.820 0.168 0.000 1.902 716 A HA -0.263 4.056 4.320 -0.003 0.000 0.217 716 A C 2.328 179.993 177.584 0.135 0.000 1.181 716 A CA 1.826 53.975 52.037 0.187 0.000 0.623 716 A CB -1.086 18.077 19.000 0.271 0.000 0.818 716 A HN 0.643 nan 8.150 nan 0.000 0.443 717 N N 0.204 119.026 118.700 0.205 0.000 2.069 717 N HA -0.158 4.581 4.740 -0.003 0.000 0.191 717 N C 1.948 177.565 175.510 0.180 0.000 1.031 717 N CA 1.922 55.110 53.050 0.229 0.000 0.852 717 N CB -0.543 38.220 38.487 0.459 0.000 1.018 717 N HN 0.377 nan 8.380 nan 0.000 0.423 718 G N 1.707 110.594 108.800 0.146 0.000 2.440 718 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 718 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 718 G C 1.885 176.812 174.900 0.045 0.000 1.154 718 G CA 0.574 45.733 45.100 0.098 0.000 0.767 718 G HN 0.308 nan 8.290 nan 0.000 0.552 719 L N 0.308 121.491 121.223 -0.067 0.000 2.083 719 L HA -0.081 4.257 4.340 -0.003 0.000 0.209 719 L C 2.806 179.772 176.870 0.161 0.000 1.083 719 L CA 0.474 55.311 54.840 -0.005 0.000 0.752 719 L CB -0.337 41.700 42.059 -0.035 0.000 0.899 719 L HN 0.137 nan 8.230 nan 0.000 0.433 720 I N -0.121 120.571 120.570 0.203 0.000 2.202 720 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 720 I C 2.521 178.908 176.117 0.451 0.000 1.091 720 I CA 1.457 62.976 61.300 0.365 0.000 1.368 720 I CB -1.042 37.130 38.000 0.288 0.000 1.058 720 I HN 0.363 nan 8.210 nan 0.000 0.410 721 E N 0.285 120.680 120.200 0.326 0.000 2.085 721 E HA -0.303 4.045 4.350 -0.003 0.000 0.194 721 E C 2.088 178.849 176.600 0.268 0.000 0.994 721 E CA 1.360 57.957 56.400 0.328 0.000 0.801 721 E CB -0.167 29.672 29.700 0.233 0.000 0.743 721 E HN 0.394 nan 8.360 nan 0.000 0.453 722 Q N 0.865 120.795 119.800 0.216 0.000 2.172 722 Q HA -0.052 4.287 4.340 -0.003 0.000 0.200 722 Q C 1.859 177.971 176.000 0.187 0.000 0.964 722 Q CA 1.444 57.347 55.803 0.166 0.000 0.855 722 Q CB -0.195 28.614 28.738 0.118 0.000 0.918 722 Q HN 0.233 nan 8.270 nan 0.000 0.444 723 A N -0.467 122.523 122.820 0.284 0.000 1.877 723 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 723 A C 2.001 179.807 177.584 0.370 0.000 1.186 723 A CA 1.511 53.756 52.037 0.347 0.000 0.620 723 A CB -1.161 18.152 19.000 0.523 0.000 0.822 723 A HN 0.603 nan 8.150 nan 0.000 0.443 724 Y N 1.017 121.459 120.300 0.237 0.000 2.145 724 Y HA -0.206 4.343 4.550 -0.003 0.000 0.286 724 Y C 2.213 178.036 175.900 -0.127 0.000 1.145 724 Y CA 2.311 60.320 58.100 -0.151 0.000 1.148 724 Y CB -0.170 37.649 38.460 -1.069 0.000 0.981 724 Y HN 0.288 nan 8.280 nan 0.000 0.507 725 K N -1.107 119.301 120.400 0.013 0.000 2.209 725 K HA -0.119 4.199 4.320 -0.003 0.000 0.204 725 K C 1.888 178.441 176.600 -0.079 0.000 1.048 725 K CA 1.635 57.895 56.287 -0.044 0.000 0.940 725 K CB -0.250 32.280 32.500 0.050 0.000 0.729 725 K HN 0.302 nan 8.250 nan 0.000 0.451 726 T N 0.170 114.705 114.554 -0.032 0.000 2.852 726 T HA -0.073 4.275 4.350 -0.003 0.000 0.256 726 T C 0.286 174.940 174.700 -0.076 0.000 1.038 726 T CA 0.976 63.056 62.100 -0.033 0.000 1.141 726 T CB 0.077 68.950 68.868 0.008 0.000 0.869 726 T HN 0.123 nan 8.240 nan 0.000 0.439 727 D N -0.134 120.216 120.400 -0.084 0.000 2.354 727 D HA 0.259 4.898 4.640 -0.003 0.000 0.230 727 D C -2.481 173.750 176.300 -0.116 0.000 1.361 727 D CA -1.743 52.188 54.000 -0.116 0.000 0.992 727 D CB 1.742 42.489 40.800 -0.088 0.000 1.409 727 D HN -0.107 nan 8.370 nan 0.000 0.573 728 P HA -0.096 nan 4.420 nan 0.000 0.223 728 P C 1.295 178.621 177.300 0.044 0.000 1.151 728 P CA 0.453 63.316 63.100 -0.394 0.000 0.787 728 P CB 0.344 31.555 31.700 -0.814 0.000 0.788 729 Q N 0.988 120.786 119.800 -0.004 0.000 2.248 729 Q HA -0.128 4.210 4.340 -0.003 0.000 0.208 729 Q C 1.700 177.755 176.000 0.090 0.000 0.984 729 Q CA 1.830 57.657 55.803 0.040 0.000 0.875 729 Q CB -0.590 28.140 28.738 -0.014 0.000 0.910 729 Q HN 0.264 nan 8.270 nan 0.000 0.433 730 V N -2.660 117.298 119.914 0.074 0.000 3.141 730 V HA -0.059 4.059 4.120 -0.003 0.000 0.265 730 V C 1.637 177.760 176.094 0.049 0.000 1.126 730 V CA 0.978 63.269 62.300 -0.014 0.000 1.141 730 V CB -1.079 30.573 31.823 -0.286 0.000 0.743 730 V HN 0.130 nan 8.190 nan 0.000 0.492 731 F N 1.709 121.789 119.950 0.218 0.000 2.743 731 F HA 0.527 5.052 4.527 -0.003 0.000 0.297 731 F C 2.237 178.146 175.800 0.181 0.000 1.131 731 F CA 0.976 59.141 58.000 0.276 0.000 1.426 731 F CB 0.112 39.385 39.000 0.456 0.000 1.116 731 F HN 0.389 nan 8.300 nan 0.000 0.583 732 G N 0.117 109.092 108.800 0.293 0.000 2.708 732 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.229 732 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.229 732 G C 0.403 175.423 174.900 0.199 0.000 1.236 732 G CA 0.396 45.608 45.100 0.185 0.000 0.749 732 G HN 0.748 nan 8.290 nan 0.000 0.515 733 S N -1.899 113.969 115.700 0.279 0.000 2.570 733 S HA 0.636 5.104 4.470 -0.003 0.000 0.270 733 S C 0.531 175.264 174.600 0.221 0.000 1.149 733 S CA 0.565 58.895 58.200 0.217 0.000 0.837 733 S CB 1.689 65.051 63.200 0.271 0.000 1.124 733 S HN 1.574 nan 8.310 nan 0.000 0.465 734 V N 1.507 121.415 119.914 -0.010 0.000 2.626 734 V HA -0.057 4.062 4.120 -0.003 0.000 0.252 734 V C 1.528 177.573 176.094 -0.081 0.000 1.067 734 V CA 1.595 63.864 62.300 -0.053 0.000 1.081 734 V CB -1.198 30.519 31.823 -0.178 0.000 0.686 734 V HN 0.860 nan 8.190 nan 0.000 0.468 735 Y N -0.963 119.432 120.300 0.158 0.000 2.242 735 Y HA -0.176 4.373 4.550 -0.002 0.000 0.291 735 Y C 2.335 178.309 175.900 0.124 0.000 1.137 735 Y CA 1.982 60.146 58.100 0.106 0.000 1.181 735 Y CB -1.179 37.341 38.460 0.100 0.000 0.989 735 Y HN 0.447 nan 8.280 nan 0.000 0.527 736 Y N -0.528 119.904 120.300 0.220 0.000 2.200 736 Y HA -0.312 4.237 4.550 -0.003 0.000 0.290 736 Y C 2.576 178.568 175.900 0.153 0.000 1.137 736 Y CA 1.355 59.564 58.100 0.181 0.000 1.163 736 Y CB -0.895 37.692 38.460 0.211 0.000 0.988 736 Y HN 0.180 nan 8.280 nan 0.000 0.518 737 Y N 1.334 121.662 120.300 0.048 0.000 2.128 737 Y HA -0.284 4.264 4.550 -0.003 0.000 0.284 737 Y C 2.150 177.833 175.900 -0.362 0.000 1.154 737 Y CA 2.245 60.163 58.100 -0.303 0.000 1.149 737 Y CB -0.918 37.127 38.460 -0.692 0.000 0.976 737 Y HN 0.137 nan 8.280 nan 0.000 0.505 738 N N 0.560 119.012 118.700 -0.414 0.000 2.166 738 N HA -0.183 4.556 4.740 -0.003 0.000 0.186 738 N C 1.547 176.851 175.510 -0.342 0.000 1.019 738 N CA 1.663 54.448 53.050 -0.442 0.000 0.856 738 N CB -0.665 37.705 38.487 -0.195 0.000 0.993 738 N HN 0.602 nan 8.380 nan 0.000 0.426 739 D N 0.219 120.472 120.400 -0.246 0.000 2.117 739 D HA -0.055 4.583 4.640 -0.003 0.000 0.198 739 D C 1.849 177.974 176.300 -0.293 0.000 0.982 739 D CA 0.565 54.434 54.000 -0.219 0.000 0.828 739 D CB 0.057 40.763 40.800 -0.156 0.000 0.967 739 D HN -0.014 nan 8.370 nan 0.000 0.464 740 I N 0.739 121.070 120.570 -0.398 0.000 2.208 740 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 740 I C 2.378 178.313 176.117 -0.304 0.000 1.097 740 I CA 0.974 62.070 61.300 -0.339 0.000 1.363 740 I CB -1.099 36.725 38.000 -0.294 0.000 1.051 740 I HN 0.266 nan 8.210 nan 0.000 0.413 741 L N 0.019 120.986 121.223 -0.428 0.000 2.056 741 L HA -0.216 4.123 4.340 -0.003 0.000 0.207 741 L C 2.228 178.897 176.870 -0.335 0.000 1.078 741 L CA 1.255 55.846 54.840 -0.414 0.000 0.749 741 L CB -0.776 40.941 42.059 -0.569 0.000 0.901 741 L HN 0.190 nan 8.230 nan 0.000 0.433 742 D N 0.301 120.526 120.400 -0.292 0.000 2.123 742 D HA -0.168 4.470 4.640 -0.003 0.000 0.196 742 D C 2.359 178.570 176.300 -0.148 0.000 0.992 742 D CA 1.263 55.139 54.000 -0.207 0.000 0.833 742 D CB -0.109 40.595 40.800 -0.160 0.000 0.954 742 D HN 0.259 nan 8.370 nan 0.000 0.455 743 R N -0.125 120.281 120.500 -0.157 0.000 2.092 743 R HA 0.036 4.374 4.340 -0.003 0.000 0.231 743 R C 2.547 178.767 176.300 -0.133 0.000 1.119 743 R CA 0.437 56.457 56.100 -0.134 0.000 0.970 743 R CB -0.268 29.940 30.300 -0.154 0.000 0.864 743 R HN 0.196 nan 8.270 nan 0.000 0.440 744 L N 0.607 121.750 121.223 -0.134 0.000 2.056 744 L HA -0.193 4.145 4.340 -0.003 0.000 0.207 744 L C 2.128 178.976 176.870 -0.038 0.000 1.078 744 L CA 1.528 56.334 54.840 -0.058 0.000 0.749 744 L CB -0.141 41.900 42.059 -0.032 0.000 0.901 744 L HN 0.217 nan 8.230 nan 0.000 0.433 745 Q N -0.786 118.841 119.800 -0.288 0.000 2.408 745 Q HA 0.163 4.501 4.340 -0.003 0.000 0.205 745 Q C 0.999 176.920 176.000 -0.132 0.000 0.919 745 Q CA 0.535 55.995 55.803 -0.572 0.000 0.932 745 Q CB 0.742 28.880 28.738 -1.000 0.000 1.058 745 Q HN 0.536 nan 8.270 nan 0.000 0.517 746 G N 1.982 110.848 108.800 0.110 0.000 2.204 746 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.244 746 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.244 746 G C -0.314 174.577 174.900 -0.014 0.000 1.062 746 G CA -0.190 45.007 45.100 0.161 0.000 0.798 746 G HN 0.140 nan 8.290 nan 0.000 0.496 747 R N -0.364 120.098 120.500 -0.065 0.000 2.573 747 R HA 0.536 4.875 4.340 -0.003 0.000 0.272 747 R C 0.863 177.132 176.300 -0.052 0.000 1.009 747 R CA -0.514 55.536 56.100 -0.083 0.000 1.059 747 R CB 0.378 30.598 30.300 -0.133 0.000 1.112 747 R HN 0.154 nan 8.270 nan 0.000 0.517 748 N N 2.300 120.972 118.700 -0.047 0.000 2.708 748 N HA -0.232 4.506 4.740 -0.003 0.000 0.249 748 N C -0.800 174.699 175.510 -0.018 0.000 1.097 748 N CA 1.119 54.148 53.050 -0.035 0.000 0.710 748 N CB -0.997 37.463 38.487 -0.046 0.000 1.032 748 N HN 0.850 nan 8.380 nan 0.000 0.551 749 N N -3.105 115.592 118.700 -0.004 0.000 2.878 749 N HA -0.190 4.548 4.740 -0.003 0.000 0.247 749 N C 0.397 175.925 175.510 0.030 0.000 1.021 749 N CA 1.263 54.321 53.050 0.014 0.000 0.873 749 N CB -1.528 36.962 38.487 0.004 0.000 1.128 749 N HN 0.472 nan 8.380 nan 0.000 0.571 750 V N -2.471 117.462 119.914 0.031 0.000 2.915 750 V HA 0.390 4.508 4.120 -0.003 0.000 0.364 750 V C 0.468 176.590 176.094 0.046 0.000 1.354 750 V CA -0.779 61.534 62.300 0.021 0.000 1.213 750 V CB -0.578 31.231 31.823 -0.023 0.000 1.268 750 V HN 0.188 nan 8.190 nan 0.000 0.557 751 F N 2.295 122.218 119.950 -0.045 0.000 2.612 751 F HA 0.414 4.940 4.527 -0.002 0.000 0.389 751 F C 0.512 176.302 175.800 -0.018 0.000 1.055 751 F CA 1.271 59.250 58.000 -0.035 0.000 1.232 751 F CB 0.497 39.486 39.000 -0.018 0.000 1.044 751 F HN 0.263 nan 8.300 nan 0.000 0.560 752 T N 6.101 120.224 114.554 -0.719 0.000 2.861 752 T HA 0.328 4.677 4.350 -0.003 0.000 0.287 752 T C -0.496 173.817 174.700 -0.645 0.000 1.003 752 T CA -0.653 61.151 62.100 -0.494 0.000 0.977 752 T CB 0.646 69.359 68.868 -0.260 0.000 0.996 752 T HN 0.872 nan 8.240 nan 0.000 0.448 753 C N 2.166 121.233 119.300 -0.388 0.000 2.727 753 C HA 0.319 4.777 4.460 -0.003 0.000 0.401 753 C C 2.275 177.156 174.990 -0.182 0.000 1.294 753 C CA 0.196 59.059 59.018 -0.258 0.000 2.134 753 C CB -0.654 27.014 27.740 -0.120 0.000 2.724 753 C HN 1.027 nan 8.230 nan 0.000 0.677 754 T N -0.474 114.013 114.554 -0.112 0.000 3.035 754 T HA 0.043 4.392 4.350 -0.003 0.000 0.268 754 T C 1.784 176.448 174.700 -0.061 0.000 1.109 754 T CA 1.074 63.134 62.100 -0.065 0.000 1.119 754 T CB -0.488 68.374 68.868 -0.010 0.000 0.900 754 T HN 1.146 nan 8.240 nan 0.000 0.503 755 A N 1.279 124.056 122.820 -0.072 0.000 1.902 755 A HA 0.063 4.382 4.320 -0.003 0.000 0.217 755 A C 2.548 180.099 177.584 -0.054 0.000 1.181 755 A CA 1.483 53.477 52.037 -0.071 0.000 0.623 755 A CB -1.001 17.955 19.000 -0.073 0.000 0.818 755 A HN 0.408 nan 8.150 nan 0.000 0.443 756 V N -0.274 119.604 119.914 -0.060 0.000 2.407 756 V HA -0.177 3.942 4.120 -0.003 0.000 0.245 756 V C 2.526 178.596 176.094 -0.039 0.000 1.041 756 V CA 1.635 63.906 62.300 -0.049 0.000 1.040 756 V CB -0.670 31.116 31.823 -0.061 0.000 0.671 756 V HN 0.553 nan 8.190 nan 0.000 0.455 757 L N -0.168 121.021 121.223 -0.057 0.000 2.042 757 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 757 L C 2.641 179.510 176.870 -0.001 0.000 1.076 757 L CA 2.064 56.881 54.840 -0.039 0.000 0.749 757 L CB -0.840 41.186 42.059 -0.054 0.000 0.893 757 L HN 0.377 nan 8.230 nan 0.000 0.432 758 T N -0.959 113.597 114.554 0.004 0.000 2.684 758 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 758 T C 1.446 176.167 174.700 0.036 0.000 1.036 758 T CA 1.672 63.794 62.100 0.037 0.000 1.148 758 T CB -0.278 68.603 68.868 0.021 0.000 0.863 758 T HN 0.340 nan 8.240 nan 0.000 0.436 759 D N 0.878 121.288 120.400 0.015 0.000 2.117 759 D HA -0.023 4.615 4.640 -0.003 0.000 0.197 759 D C 2.124 178.435 176.300 0.018 0.000 0.987 759 D CA 1.006 55.013 54.000 0.011 0.000 0.829 759 D CB -0.338 40.463 40.800 0.001 0.000 0.961 759 D HN 0.394 nan 8.370 nan 0.000 0.460 760 M N -0.085 119.538 119.600 0.039 0.000 2.117 760 M HA -0.123 4.356 4.480 -0.003 0.000 0.262 760 M C 2.296 178.696 176.300 0.166 0.000 1.065 760 M CA 1.142 56.499 55.300 0.094 0.000 1.114 760 M CB -0.236 32.417 32.600 0.089 0.000 1.361 760 M HN 0.004 nan 8.290 nan 0.000 0.408 761 L N -0.440 120.869 121.223 0.144 0.000 2.072 761 L HA -0.151 4.187 4.340 -0.003 0.000 0.205 761 L C 2.859 179.853 176.870 0.208 0.000 1.079 761 L CA 1.702 56.691 54.840 0.247 0.000 0.752 761 L CB -1.139 40.948 42.059 0.046 0.000 0.906 761 L HN 0.461 nan 8.230 nan 0.000 0.436 762 T N -3.020 111.528 114.554 -0.009 0.000 2.821 762 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 762 T C 1.665 176.068 174.700 -0.494 0.000 1.046 762 T CA 1.289 63.214 62.100 -0.292 0.000 1.139 762 T CB -0.281 68.457 68.868 -0.217 0.000 0.871 762 T HN 0.399 nan 8.240 nan 0.000 0.454 763 E N 0.623 120.681 120.200 -0.236 0.000 2.051 763 E HA -0.311 4.037 4.350 -0.003 0.000 0.192 763 E C 2.278 178.714 176.600 -0.273 0.000 0.991 763 E CA 1.193 57.451 56.400 -0.237 0.000 0.799 763 E CB -0.408 29.235 29.700 -0.094 0.000 0.748 763 E HN 0.731 nan 8.360 nan 0.000 0.449 764 H N -0.027 118.913 119.070 -0.216 0.000 2.319 764 H HA -0.120 4.435 4.556 -0.003 0.000 0.299 764 H C 1.876 176.805 175.328 -0.666 0.000 1.092 764 H CA 1.838 57.697 56.048 -0.316 0.000 1.302 764 H CB -0.000 29.711 29.762 -0.084 0.000 1.373 764 H HN 0.312 nan 8.280 nan 0.000 0.497 765 A N 1.144 123.571 122.820 -0.655 0.000 1.873 765 A HA -0.159 4.160 4.320 -0.003 0.000 0.215 765 A C 2.494 179.415 177.584 -1.105 0.000 1.186 765 A CA 1.637 52.958 52.037 -1.193 0.000 0.616 765 A CB -0.526 18.280 19.000 -0.324 0.000 0.823 765 A HN 0.439 nan 8.150 nan 0.000 0.442 766 K N -0.353 119.428 120.400 -1.032 0.000 2.103 766 K HA -0.212 4.107 4.320 -0.003 0.000 0.207 766 K C 2.062 178.364 176.600 -0.497 0.000 1.048 766 K CA 1.759 57.599 56.287 -0.745 0.000 0.930 766 K CB -0.140 31.919 32.500 -0.735 0.000 0.716 766 K HN 0.644 nan 8.250 nan 0.000 0.444 767 E N -0.468 119.402 120.200 -0.549 0.000 2.047 767 E HA -0.111 4.238 4.350 -0.003 0.000 0.191 767 E C 1.504 177.817 176.600 -0.479 0.000 0.987 767 E CA 1.501 57.635 56.400 -0.444 0.000 0.799 767 E CB 0.167 29.610 29.700 -0.429 0.000 0.752 767 E HN 0.211 nan 8.360 nan 0.000 0.449 768 S N -0.592 114.658 115.700 -0.749 0.000 2.470 768 S HA 0.060 4.529 4.470 -0.003 0.000 0.222 768 S C 0.075 174.501 174.600 -0.290 0.000 1.024 768 S CA 0.126 57.979 58.200 -0.578 0.000 0.931 768 S CB 0.244 62.995 63.200 -0.749 0.000 0.791 768 S HN 0.367 nan 8.310 nan 0.000 0.513 769 F N -0.959 118.849 119.950 -0.236 0.000 2.766 769 F HA 0.488 5.014 4.527 -0.002 0.000 0.355 769 F C -2.910 172.877 175.800 -0.021 0.000 1.434 769 F CA -2.368 55.559 58.000 -0.121 0.000 1.139 769 F CB 0.043 38.969 39.000 -0.123 0.000 1.816 769 F HN -0.165 nan 8.300 nan 0.000 0.600 770 P HA -0.204 nan 4.420 nan 0.000 0.216 770 P C 1.585 178.995 177.300 0.184 0.000 1.150 770 P CA 1.642 64.783 63.100 0.069 0.000 0.837 770 P CB 0.397 32.098 31.700 0.001 0.000 0.786 771 E N -0.391 119.899 120.200 0.150 0.000 2.028 771 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 771 E C 1.943 178.658 176.600 0.192 0.000 0.988 771 E CA 0.986 57.473 56.400 0.146 0.000 0.799 771 E CB -0.544 29.212 29.700 0.094 0.000 0.755 771 E HN 0.039 nan 8.360 nan 0.000 0.447 772 I N 0.576 121.291 120.570 0.241 0.000 2.163 772 I HA -0.255 3.914 4.170 -0.003 0.000 0.243 772 I C 2.207 178.573 176.117 0.415 0.000 1.085 772 I CA 1.160 62.652 61.300 0.319 0.000 1.347 772 I CB -0.405 37.710 38.000 0.192 0.000 1.044 772 I HN 0.236 nan 8.210 nan 0.000 0.408 773 F N 1.410 121.536 119.950 0.293 0.000 2.120 773 F HA -0.327 4.198 4.527 -0.002 0.000 0.300 773 F C 2.782 178.716 175.800 0.224 0.000 1.095 773 F CA 1.821 59.965 58.000 0.240 0.000 1.249 773 F CB -0.587 38.452 39.000 0.065 0.000 0.995 773 F HN 0.204 nan 8.300 nan 0.000 0.480 774 S N -0.666 115.106 115.700 0.120 0.000 2.481 774 S HA -0.062 4.406 4.470 -0.003 0.000 0.231 774 S C 1.814 176.455 174.600 0.069 0.000 0.996 774 S CA 1.151 59.364 58.200 0.022 0.000 0.942 774 S CB -0.566 62.686 63.200 0.086 0.000 0.768 774 S HN 0.503 nan 8.310 nan 0.000 0.520 775 L N -1.727 119.498 121.223 0.004 0.000 2.445 775 L HA 0.350 4.689 4.340 -0.003 0.000 0.207 775 L C 1.416 178.157 176.870 -0.214 0.000 1.053 775 L CA 0.505 55.190 54.840 -0.258 0.000 0.841 775 L CB 0.014 41.670 42.059 -0.671 0.000 1.074 775 L HN 0.242 nan 8.230 nan 0.000 0.479 776 Y N -2.002 118.296 120.300 -0.004 0.000 2.458 776 Y HA 0.142 4.691 4.550 -0.003 0.000 0.256 776 Y C -0.074 175.956 175.900 0.216 0.000 1.159 776 Y CA -0.426 57.656 58.100 -0.030 0.000 1.261 776 Y CB 0.360 38.650 38.460 -0.283 0.000 1.119 776 Y HN -0.010 nan 8.280 nan 0.000 0.524 777 Y N 1.502 121.818 120.300 0.027 0.000 2.393 777 Y HA 0.495 5.043 4.550 -0.002 0.000 0.341 777 Y C -2.714 173.076 175.900 -0.182 0.000 0.988 777 Y CA -3.737 54.330 58.100 -0.056 0.000 1.078 777 Y CB 1.449 39.735 38.460 -0.290 0.000 1.203 777 Y HN -0.168 nan 8.280 nan 0.000 0.453 778 P HA -0.039 nan 4.420 nan 0.000 0.261 778 P C 0.609 177.661 177.300 -0.413 0.000 1.183 778 P CA 0.451 63.122 63.100 -0.716 0.000 0.761 778 P CB 0.827 31.613 31.700 -1.522 0.000 0.785 779 V N 4.102 123.873 119.914 -0.239 0.000 2.407 779 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 779 V C 2.262 178.344 176.094 -0.021 0.000 1.055 779 V CA 2.590 64.837 62.300 -0.088 0.000 1.049 779 V CB -1.381 30.412 31.823 -0.050 0.000 0.662 779 V HN 0.641 nan 8.190 nan 0.000 0.455 780 A N -1.499 121.275 122.820 -0.076 0.000 2.178 780 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 780 A C 1.740 179.489 177.584 0.276 0.000 1.157 780 A CA 1.260 53.334 52.037 0.060 0.000 0.689 780 A CB -0.570 18.451 19.000 0.036 0.000 0.787 780 A HN 0.707 nan 8.150 nan 0.000 0.465 781 W N 0.216 121.489 121.300 -0.045 0.000 3.211 781 W HA 0.285 4.943 4.660 -0.003 0.000 0.292 781 W C 1.071 177.727 176.519 0.228 0.000 1.268 781 W CA -0.985 56.370 57.345 0.018 0.000 1.702 781 W CB -0.419 28.942 29.460 -0.165 0.000 1.092 781 W HN 0.205 nan 8.180 nan 0.000 0.643 782 R N 0.000 120.755 120.500 0.426 0.000 2.786 782 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 782 R CA 0.000 56.343 56.100 0.405 0.000 0.921 782 R CB 0.000 30.464 30.300 0.273 0.000 0.687 782 R HN 0.000 nan 8.270 nan 0.000 0.535