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 1djy_1_B DATA FIRST_RESID 158 DATA SEQUENCE NKMNFKELKD FLKELNIQVD DGYARKIFRE CDHSQTDSLE DEEIETFYKM DATA SEQUENCE LTQRAEIDRA FEEAAGSAET LSVERLVTFL QHQQREEEAG PALALSLIER DATA SEQUENCE YEPSETAKAQ RQMTKDGFLM YLLSADGNAF SLAHRRVYQD MDQPLSHYLV DATA SEQUENCE SSSHNTYLLE DQLTGPSSTE AYIRALCKGC RCLELDCWDG PNQEPIIYHG DATA SEQUENCE YTFTSKILFC DVLRAIRDYA FKASPYPVIL SLENHCSLEQ QRVMARHLRA DATA SEQUENCE ILGPILLDQP LDGVTTSLPS PEQLKGKILL KGKKLGGLXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXDKLK LVPELSDMII YCKSVHFGGF DATA SEQUENCE SSPGTSGQAF YEMASFSESR ALRLLQESGN GFVRHNVSCL SRIYPAGWRT DATA SEQUENCE DSSNYSPVEM WNGGCQIVAL NFQTPGPEMD VYLGCFQDNG GCGYVLKPAF DATA SEQUENCE LRDPNTTFNS RALTQGPWWR PERLRVRIIS GQQLPKVNKN KNSIVDPKVI DATA SEQUENCE VEIHGVGRDT GSRQTAVITN NGFNPRWDME FEFEVTVPDL ALVRFMVEDY DATA SEQUENCE DSSSKNDFIG QSTIPWNSLK QGYRHVHLLS KNGDQHPSAT LFVKISIQD 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 158 N HA 0.000 nan 4.740 nan 0.000 0.220 158 N C 0.000 175.498 175.510 -0.020 0.000 1.280 158 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 158 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 159 K N 0.368 120.761 120.400 -0.013 0.000 1.995 159 K HA 0.712 5.033 4.320 0.000 0.000 0.244 159 K C -0.877 175.724 176.600 0.001 0.000 1.045 159 K CA -0.960 55.320 56.287 -0.012 0.000 0.905 159 K CB 1.382 33.880 32.500 -0.003 0.000 1.543 159 K HN 0.156 nan 8.250 nan 0.000 0.609 160 M N 1.392 121.008 119.600 0.028 0.000 2.294 160 M HA 0.369 4.849 4.480 0.000 0.000 0.280 160 M C -2.159 174.286 176.300 0.242 0.000 1.085 160 M CA -0.536 54.819 55.300 0.091 0.000 0.969 160 M CB 1.683 34.318 32.600 0.057 0.000 1.770 160 M HN 0.706 nan 8.290 nan 0.000 0.485 161 N N 2.808 121.627 118.700 0.198 0.000 2.485 161 N HA 0.402 5.142 4.740 0.000 0.000 0.280 161 N C 0.204 175.718 175.510 0.006 0.000 1.205 161 N CA -0.805 52.363 53.050 0.196 0.000 0.959 161 N CB 0.492 39.032 38.487 0.087 0.000 1.206 161 N HN 0.558 nan 8.380 nan 0.000 0.545 162 F N 0.658 120.218 119.950 -0.650 0.000 2.063 162 F HA -0.190 4.337 4.527 0.000 0.000 0.298 162 F C 1.770 177.364 175.800 -0.344 0.000 1.109 162 F CA 1.742 59.245 58.000 -0.827 0.000 1.212 162 F CB -0.558 38.004 39.000 -0.731 0.000 0.973 162 F HN 0.448 nan 8.300 nan 0.000 0.480 163 K N 0.873 121.218 120.400 -0.092 0.000 2.015 163 K HA -0.234 4.086 4.320 0.000 0.000 0.216 163 K C 1.989 178.551 176.600 -0.063 0.000 1.052 163 K CA 2.139 58.341 56.287 -0.140 0.000 0.937 163 K CB -1.011 31.436 32.500 -0.088 0.000 0.719 163 K HN 0.495 nan 8.250 nan 0.000 0.446 164 E N 0.782 120.983 120.200 0.002 0.000 2.070 164 E HA -0.235 4.115 4.350 0.000 0.000 0.197 164 E C 2.017 178.682 176.600 0.109 0.000 1.004 164 E CA 1.421 57.850 56.400 0.048 0.000 0.805 164 E CB -0.498 29.236 29.700 0.057 0.000 0.744 164 E HN 0.224 nan 8.360 nan 0.000 0.451 165 L N 1.742 123.043 121.223 0.131 0.000 1.956 165 L HA -0.219 4.121 4.340 0.000 0.000 0.216 165 L C 1.942 178.929 176.870 0.194 0.000 1.073 165 L CA 2.033 57.023 54.840 0.249 0.000 0.762 165 L CB -0.555 41.621 42.059 0.195 0.000 0.889 165 L HN -0.158 nan 8.230 nan 0.000 0.433 166 K N 0.314 120.729 120.400 0.024 0.000 2.127 166 K HA -0.250 4.071 4.320 0.000 0.000 0.212 166 K C 1.799 178.363 176.600 -0.059 0.000 1.050 166 K CA 2.070 58.294 56.287 -0.105 0.000 0.929 166 K CB -0.970 31.365 32.500 -0.276 0.000 0.715 166 K HN 0.597 nan 8.250 nan 0.000 0.457 167 D N 0.114 120.510 120.400 -0.007 0.000 2.077 167 D HA -0.147 4.493 4.640 0.000 0.000 0.197 167 D C 1.733 178.064 176.300 0.052 0.000 0.983 167 D CA 0.824 54.833 54.000 0.016 0.000 0.841 167 D CB -0.774 40.051 40.800 0.043 0.000 0.992 167 D HN 0.179 nan 8.370 nan 0.000 0.450 168 F N 1.887 121.851 119.950 0.025 0.000 2.141 168 F HA -0.246 4.281 4.527 0.000 0.000 0.300 168 F C 1.855 177.699 175.800 0.073 0.000 1.079 168 F CA 1.241 59.272 58.000 0.053 0.000 1.264 168 F CB -0.607 38.439 39.000 0.077 0.000 1.011 168 F HN -0.078 nan 8.300 nan 0.000 0.487 169 L N 0.507 121.416 121.223 -0.523 0.000 1.932 169 L HA -0.279 4.061 4.340 0.000 0.000 0.217 169 L C 2.604 179.252 176.870 -0.370 0.000 1.077 169 L CA 2.231 56.707 54.840 -0.606 0.000 0.765 169 L CB -0.987 40.909 42.059 -0.270 0.000 0.888 169 L HN 0.065 nan 8.230 nan 0.000 0.433 170 K N -0.161 120.120 120.400 -0.200 0.000 2.207 170 K HA -0.269 4.052 4.320 0.000 0.000 0.208 170 K C 1.814 178.361 176.600 -0.088 0.000 1.046 170 K CA 1.657 57.871 56.287 -0.120 0.000 0.929 170 K CB -0.248 32.206 32.500 -0.078 0.000 0.720 170 K HN 0.392 nan 8.250 nan 0.000 0.463 171 E N 0.818 120.969 120.200 -0.081 0.000 2.026 171 E HA -0.167 4.183 4.350 0.000 0.000 0.206 171 E C 0.281 176.870 176.600 -0.017 0.000 1.028 171 E CA 1.010 57.404 56.400 -0.010 0.000 0.845 171 E CB -0.181 29.561 29.700 0.071 0.000 0.772 171 E HN 0.220 nan 8.360 nan 0.000 0.462 172 L N 3.016 124.205 121.223 -0.056 0.000 2.369 172 L HA 0.048 4.389 4.340 0.000 0.000 0.279 172 L C 0.115 176.951 176.870 -0.056 0.000 1.108 172 L CA -0.687 54.143 54.840 -0.017 0.000 0.852 172 L CB 0.024 42.092 42.059 0.015 0.000 1.169 172 L HN 0.159 nan 8.230 nan 0.000 0.452 173 N N 4.690 123.383 118.700 -0.010 0.000 2.442 173 N HA -0.132 4.608 4.740 0.000 0.000 0.296 173 N C -0.558 174.938 175.510 -0.023 0.000 1.183 173 N CA 0.847 53.891 53.050 -0.010 0.000 1.163 173 N CB -0.730 37.769 38.487 0.021 0.000 1.428 173 N HN 0.527 nan 8.380 nan 0.000 0.504 174 I N 0.006 120.508 120.570 -0.114 0.000 2.378 174 I HA 0.154 4.325 4.170 0.000 0.000 0.291 174 I C 0.355 176.353 176.117 -0.198 0.000 0.992 174 I CA -0.627 60.533 61.300 -0.234 0.000 1.154 174 I CB 1.717 39.453 38.000 -0.440 0.000 1.315 174 I HN 0.316 nan 8.210 nan 0.000 0.448 175 Q N 7.540 127.244 119.800 -0.161 0.000 2.849 175 Q HA 0.379 4.719 4.340 0.000 0.000 0.289 175 Q C -1.468 174.477 176.000 -0.092 0.000 1.012 175 Q CA -0.390 55.360 55.803 -0.089 0.000 0.899 175 Q CB 1.279 30.007 28.738 -0.016 0.000 1.235 175 Q HN 0.662 nan 8.270 nan 0.000 0.457 176 V N -0.313 119.519 119.914 -0.137 0.000 2.769 176 V HA 0.515 4.635 4.120 0.000 0.000 0.312 176 V C -0.343 175.760 176.094 0.016 0.000 1.058 176 V CA -0.893 61.362 62.300 -0.075 0.000 0.952 176 V CB 1.892 33.652 31.823 -0.106 0.000 1.019 176 V HN 0.506 nan 8.190 nan 0.000 0.445 177 D N 2.552 122.987 120.400 0.058 0.000 2.434 177 D HA 0.088 4.728 4.640 0.000 0.000 0.252 177 D C 0.844 177.253 176.300 0.182 0.000 1.185 177 D CA 0.692 54.755 54.000 0.104 0.000 0.886 177 D CB 1.103 41.973 40.800 0.115 0.000 1.148 177 D HN 0.801 nan 8.370 nan 0.000 0.483 178 D N 2.448 122.919 120.400 0.119 0.000 2.133 178 D HA -0.159 4.481 4.640 0.000 0.000 0.192 178 D C 2.091 178.559 176.300 0.279 0.000 1.001 178 D CA 1.738 55.824 54.000 0.144 0.000 0.844 178 D CB -0.217 40.589 40.800 0.010 0.000 0.944 178 D HN 0.619 nan 8.370 nan 0.000 0.447 179 G N -0.846 108.070 108.800 0.194 0.000 2.491 179 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 179 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 179 G C 1.582 176.592 174.900 0.182 0.000 1.180 179 G CA 1.221 46.426 45.100 0.176 0.000 0.774 179 G HN 0.404 nan 8.290 nan 0.000 0.562 180 Y N 1.869 122.228 120.300 0.098 0.000 2.133 180 Y HA 0.114 4.664 4.550 0.000 0.000 0.287 180 Y C 2.948 178.931 175.900 0.138 0.000 1.134 180 Y CA 1.536 59.685 58.100 0.082 0.000 1.133 180 Y CB -0.516 37.972 38.460 0.047 0.000 0.987 180 Y HN 0.248 nan 8.280 nan 0.000 0.502 181 A N 1.035 124.039 122.820 0.308 0.000 1.986 181 A HA -0.246 4.074 4.320 0.000 0.000 0.220 181 A C 2.406 180.161 177.584 0.283 0.000 1.171 181 A CA 1.937 54.187 52.037 0.355 0.000 0.640 181 A CB -0.856 18.427 19.000 0.471 0.000 0.811 181 A HN 0.587 nan 8.150 nan 0.000 0.451 182 R N -0.022 120.585 120.500 0.178 0.000 2.062 182 R HA -0.128 4.212 4.340 0.000 0.000 0.229 182 R C 2.343 178.505 176.300 -0.229 0.000 1.128 182 R CA 1.680 57.525 56.100 -0.425 0.000 0.960 182 R CB -0.347 29.911 30.300 -0.071 0.000 0.855 182 R HN 0.605 nan 8.270 nan 0.000 0.432 183 K N 0.535 120.861 120.400 -0.124 0.000 2.001 183 K HA -0.185 4.135 4.320 0.000 0.000 0.214 183 K C 1.983 178.503 176.600 -0.133 0.000 1.050 183 K CA 1.881 58.088 56.287 -0.133 0.000 0.934 183 K CB -0.239 32.169 32.500 -0.154 0.000 0.718 183 K HN 0.097 nan 8.250 nan 0.000 0.443 184 I N 1.243 121.682 120.570 -0.219 0.000 2.248 184 I HA -0.241 3.929 4.170 0.000 0.000 0.248 184 I C 2.352 178.589 176.117 0.201 0.000 1.107 184 I CA 1.106 62.339 61.300 -0.111 0.000 1.373 184 I CB -1.323 36.495 38.000 -0.303 0.000 1.055 184 I HN 0.254 nan 8.210 nan 0.000 0.418 185 F N 2.004 122.016 119.950 0.104 0.000 2.095 185 F HA -0.232 4.295 4.527 0.000 0.000 0.298 185 F C 2.740 178.441 175.800 -0.164 0.000 1.104 185 F CA 1.708 59.642 58.000 -0.110 0.000 1.232 185 F CB -0.251 38.442 39.000 -0.511 0.000 0.987 185 F HN -0.055 nan 8.300 nan 0.000 0.475 186 R N 0.508 121.001 120.500 -0.011 0.000 2.070 186 R HA -0.177 4.163 4.340 0.000 0.000 0.232 186 R C 2.102 178.298 176.300 -0.174 0.000 1.138 186 R CA 1.949 57.992 56.100 -0.096 0.000 0.936 186 R CB -0.922 29.351 30.300 -0.044 0.000 0.839 186 R HN 0.419 nan 8.270 nan 0.000 0.429 187 E N 0.027 120.148 120.200 -0.131 0.000 2.253 187 E HA -0.260 4.090 4.350 0.000 0.000 0.202 187 E C 1.910 178.380 176.600 -0.216 0.000 1.014 187 E CA 1.309 57.619 56.400 -0.150 0.000 0.823 187 E CB -0.227 29.407 29.700 -0.109 0.000 0.736 187 E HN 0.372 nan 8.360 nan 0.000 0.478 188 C N 0.719 119.896 119.300 -0.204 0.000 2.514 188 C HA -0.003 4.458 4.460 0.000 0.000 0.271 188 C C 0.940 175.738 174.990 -0.321 0.000 1.399 188 C CA -0.352 58.537 59.018 -0.215 0.000 1.765 188 C CB -0.595 27.090 27.740 -0.090 0.000 1.893 188 C HN 0.271 nan 8.230 nan 0.000 0.531 189 D N -0.977 119.202 120.400 -0.369 0.000 2.428 189 D HA 0.181 4.821 4.640 0.000 0.000 0.221 189 D C 0.784 176.954 176.300 -0.218 0.000 1.123 189 D CA 0.045 53.866 54.000 -0.297 0.000 0.869 189 D CB 0.284 40.873 40.800 -0.353 0.000 1.032 189 D HN 0.411 nan 8.370 nan 0.000 0.506 190 H N 0.902 119.912 119.070 -0.100 0.000 2.307 190 H HA -0.091 4.465 4.556 0.000 0.000 0.303 190 H C 2.252 177.546 175.328 -0.058 0.000 1.073 190 H CA 1.649 57.657 56.048 -0.067 0.000 1.338 190 H CB -0.026 29.703 29.762 -0.055 0.000 1.389 190 H HN 0.459 nan 8.280 nan 0.000 0.503 191 S N 0.387 116.138 115.700 0.085 0.000 2.400 191 S HA -0.362 4.108 4.470 0.000 0.000 0.234 191 S C 1.159 175.763 174.600 0.006 0.000 1.049 191 S CA 1.710 59.926 58.200 0.026 0.000 1.039 191 S CB -0.128 63.074 63.200 0.003 0.000 0.856 191 S HN 0.593 nan 8.310 nan 0.000 0.465 192 Q N -0.936 118.855 119.800 -0.014 0.000 2.360 192 Q HA -0.169 4.172 4.340 0.000 0.000 0.192 192 Q C 1.301 177.299 176.000 -0.004 0.000 0.615 192 Q CA 1.626 57.419 55.803 -0.017 0.000 1.355 192 Q CB -3.196 25.537 28.738 -0.008 0.000 1.324 192 Q HN 1.011 nan 8.270 nan 0.000 0.885 193 T N -2.049 112.503 114.554 -0.003 0.000 3.025 193 T HA -0.075 4.275 4.350 0.000 0.000 0.270 193 T C 0.749 175.469 174.700 0.033 0.000 1.126 193 T CA 1.135 63.242 62.100 0.011 0.000 1.105 193 T CB 0.066 68.938 68.868 0.007 0.000 0.884 193 T HN 0.272 nan 8.240 nan 0.000 0.522 194 D N 0.721 121.144 120.400 0.038 0.000 3.051 194 D HA -0.139 4.502 4.640 0.000 0.000 0.218 194 D C -0.223 176.207 176.300 0.217 0.000 1.129 194 D CA 1.113 55.195 54.000 0.137 0.000 0.868 194 D CB -1.451 39.422 40.800 0.121 0.000 1.100 194 D HN 0.795 nan 8.370 nan 0.000 0.429 195 S N -0.801 114.948 115.700 0.082 0.000 2.570 195 S HA 0.779 5.249 4.470 0.000 0.000 0.286 195 S C -0.602 173.943 174.600 -0.091 0.000 1.099 195 S CA -0.892 57.358 58.200 0.083 0.000 0.913 195 S CB 2.598 65.829 63.200 0.050 0.000 1.085 195 S HN 0.154 nan 8.310 nan 0.000 0.480 196 L N 2.201 123.365 121.223 -0.099 0.000 2.322 196 L HA 0.583 4.923 4.340 0.000 0.000 0.281 196 L C -0.380 176.430 176.870 -0.099 0.000 1.014 196 L CA -0.645 54.074 54.840 -0.202 0.000 0.815 196 L CB 1.855 43.711 42.059 -0.339 0.000 1.247 196 L HN 0.789 nan 8.230 nan 0.000 0.421 197 E N 1.243 121.392 120.200 -0.084 0.000 2.283 197 E HA 0.117 4.468 4.350 0.000 0.000 0.267 197 E C 0.122 176.694 176.600 -0.045 0.000 1.045 197 E CA -0.438 55.932 56.400 -0.050 0.000 0.884 197 E CB 1.087 30.766 29.700 -0.035 0.000 1.106 197 E HN 0.474 nan 8.360 nan 0.000 0.408 198 D N 1.432 121.808 120.400 -0.039 0.000 2.495 198 D HA -0.309 4.332 4.640 0.000 0.000 0.201 198 D C 1.294 177.584 176.300 -0.016 0.000 1.041 198 D CA 2.345 56.323 54.000 -0.037 0.000 0.890 198 D CB -0.064 40.715 40.800 -0.035 0.000 1.089 198 D HN 0.608 nan 8.370 nan 0.000 0.471 199 E N 0.502 120.698 120.200 -0.007 0.000 2.147 199 E HA -0.268 4.082 4.350 0.000 0.000 0.199 199 E C 2.033 178.655 176.600 0.036 0.000 1.005 199 E CA 1.215 57.623 56.400 0.014 0.000 0.810 199 E CB -0.346 29.359 29.700 0.008 0.000 0.736 199 E HN 0.475 nan 8.360 nan 0.000 0.460 200 E N 0.193 120.406 120.200 0.022 0.000 2.150 200 E HA -0.155 4.195 4.350 0.000 0.000 0.193 200 E C 2.044 178.669 176.600 0.043 0.000 0.985 200 E CA 0.593 57.001 56.400 0.014 0.000 0.814 200 E CB 0.072 29.741 29.700 -0.053 0.000 0.752 200 E HN 0.242 nan 8.360 nan 0.000 0.466 201 I N 1.261 121.848 120.570 0.029 0.000 2.233 201 I HA -0.169 4.001 4.170 0.000 0.000 0.243 201 I C 2.121 178.348 176.117 0.184 0.000 1.093 201 I CA 1.218 62.567 61.300 0.083 0.000 1.380 201 I CB -1.131 36.852 38.000 -0.028 0.000 1.067 201 I HN 0.092 nan 8.210 nan 0.000 0.413 202 E N 0.533 120.792 120.200 0.099 0.000 2.033 202 E HA -0.233 4.117 4.350 0.000 0.000 0.199 202 E C 2.118 178.819 176.600 0.168 0.000 1.011 202 E CA 2.339 58.810 56.400 0.118 0.000 0.815 202 E CB -0.183 29.553 29.700 0.060 0.000 0.755 202 E HN 0.354 nan 8.360 nan 0.000 0.451 203 T N 0.435 115.063 114.554 0.123 0.000 2.803 203 T HA -0.175 4.176 4.350 0.000 0.000 0.269 203 T C 1.388 176.154 174.700 0.111 0.000 1.052 203 T CA 1.126 63.283 62.100 0.096 0.000 1.136 203 T CB -0.292 68.617 68.868 0.069 0.000 0.864 203 T HN 0.187 nan 8.240 nan 0.000 0.467 204 F N 0.540 120.521 119.950 0.051 0.000 2.098 204 F HA -0.029 4.498 4.527 0.001 0.000 0.294 204 F C 2.117 178.018 175.800 0.167 0.000 1.107 204 F CA 0.837 58.881 58.000 0.072 0.000 1.234 204 F CB -0.570 38.466 39.000 0.061 0.000 1.002 204 F HN 0.167 nan 8.300 nan 0.000 0.472 205 Y N 1.660 122.060 120.300 0.167 0.000 2.207 205 Y HA -0.217 4.333 4.550 0.001 0.000 0.287 205 Y C 2.550 178.455 175.900 0.010 0.000 1.156 205 Y CA 2.330 60.513 58.100 0.139 0.000 1.182 205 Y CB -0.620 37.981 38.460 0.236 0.000 0.979 205 Y HN 0.177 nan 8.280 nan 0.000 0.521 206 K N 0.121 120.534 120.400 0.022 0.000 1.965 206 K HA -0.242 4.079 4.320 0.000 0.000 0.214 206 K C 2.205 178.714 176.600 -0.152 0.000 1.046 206 K CA 2.010 58.254 56.287 -0.073 0.000 0.944 206 K CB -0.484 32.031 32.500 0.025 0.000 0.726 206 K HN 0.359 nan 8.250 nan 0.000 0.441 207 M N 0.826 120.350 119.600 -0.126 0.000 2.124 207 M HA -0.269 4.211 4.480 0.000 0.000 0.253 207 M C 2.365 178.596 176.300 -0.115 0.000 1.077 207 M CA 1.832 57.060 55.300 -0.119 0.000 1.085 207 M CB -0.500 32.009 32.600 -0.152 0.000 1.320 207 M HN 0.383 nan 8.290 nan 0.000 0.404 208 L N 0.078 121.156 121.223 -0.241 0.000 2.027 208 L HA -0.091 4.249 4.340 0.000 0.000 0.206 208 L C 1.741 178.593 176.870 -0.031 0.000 1.074 208 L CA 1.958 56.698 54.840 -0.167 0.000 0.745 208 L CB -0.557 41.255 42.059 -0.411 0.000 0.898 208 L HN 0.345 nan 8.230 nan 0.000 0.433 209 T N -1.059 113.390 114.554 -0.175 0.000 3.383 209 T HA 0.324 4.674 4.350 0.000 0.000 0.324 209 T C -0.169 174.455 174.700 -0.127 0.000 1.822 209 T CA -0.515 61.525 62.100 -0.099 0.000 1.424 209 T CB -0.235 68.438 68.868 -0.324 0.000 1.093 209 T HN 0.502 nan 8.240 nan 0.000 0.748 210 Q N 1.903 121.651 119.800 -0.087 0.000 2.304 210 Q HA 0.431 4.771 4.340 0.000 0.000 0.270 210 Q C -1.128 174.810 176.000 -0.103 0.000 1.035 210 Q CA -0.822 54.926 55.803 -0.092 0.000 0.781 210 Q CB 1.570 30.265 28.738 -0.071 0.000 1.261 210 Q HN 0.520 nan 8.270 nan 0.000 0.444 211 R N 2.777 123.207 120.500 -0.118 0.000 2.335 211 R HA 0.368 4.709 4.340 0.000 0.000 0.302 211 R C 0.491 176.731 176.300 -0.100 0.000 1.147 211 R CA 0.095 56.113 56.100 -0.137 0.000 1.111 211 R CB 1.205 31.387 30.300 -0.197 0.000 1.122 211 R HN 0.801 nan 8.270 nan 0.000 0.557 212 A N 3.110 125.889 122.820 -0.069 0.000 1.908 212 A HA -0.245 4.076 4.320 0.000 0.000 0.218 212 A C 2.032 179.602 177.584 -0.023 0.000 1.181 212 A CA 1.746 53.761 52.037 -0.037 0.000 0.627 212 A CB -0.213 18.774 19.000 -0.022 0.000 0.818 212 A HN 0.812 nan 8.150 nan 0.000 0.445 213 E N 0.068 120.254 120.200 -0.024 0.000 2.130 213 E HA -0.222 4.129 4.350 0.000 0.000 0.196 213 E C 1.799 178.389 176.600 -0.016 0.000 0.998 213 E CA 1.675 58.090 56.400 0.023 0.000 0.806 213 E CB -0.469 29.280 29.700 0.081 0.000 0.738 213 E HN 0.504 nan 8.360 nan 0.000 0.459 214 I N 2.083 122.587 120.570 -0.109 0.000 2.333 214 I HA -0.154 4.017 4.170 0.000 0.000 0.246 214 I C 1.854 178.009 176.117 0.063 0.000 1.106 214 I CA 1.025 62.281 61.300 -0.073 0.000 1.411 214 I CB -1.024 36.883 38.000 -0.155 0.000 1.082 214 I HN 0.049 nan 8.210 nan 0.000 0.420 215 D N 0.696 121.099 120.400 0.004 0.000 2.087 215 D HA -0.228 4.413 4.640 0.000 0.000 0.192 215 D C 2.236 178.570 176.300 0.057 0.000 0.993 215 D CA 1.281 55.289 54.000 0.013 0.000 0.828 215 D CB -0.302 40.488 40.800 -0.016 0.000 0.968 215 D HN 0.220 nan 8.370 nan 0.000 0.448 216 R N 0.727 121.250 120.500 0.039 0.000 2.096 216 R HA -0.177 4.164 4.340 0.000 0.000 0.240 216 R C 2.167 178.493 176.300 0.042 0.000 1.139 216 R CA 1.839 57.964 56.100 0.043 0.000 0.952 216 R CB -0.313 30.015 30.300 0.047 0.000 0.854 216 R HN 0.127 nan 8.270 nan 0.000 0.436 217 A N 0.448 123.294 122.820 0.042 0.000 1.892 217 A HA -0.228 4.092 4.320 0.000 0.000 0.218 217 A C 2.060 179.615 177.584 -0.049 0.000 1.188 217 A CA 1.591 53.645 52.037 0.029 0.000 0.631 217 A CB -0.915 18.067 19.000 -0.030 0.000 0.822 217 A HN 0.561 nan 8.150 nan 0.000 0.447 218 F N 0.743 120.506 119.950 -0.312 0.000 2.102 218 F HA -0.163 4.365 4.527 0.001 0.000 0.298 218 F C 2.244 177.790 175.800 -0.422 0.000 1.105 218 F CA 2.209 59.749 58.000 -0.766 0.000 1.239 218 F CB -0.349 38.294 39.000 -0.594 0.000 0.991 218 F HN 0.383 nan 8.300 nan 0.000 0.474 219 E N 0.186 120.372 120.200 -0.023 0.000 2.013 219 E HA -0.289 4.061 4.350 0.000 0.000 0.202 219 E C 2.135 178.652 176.600 -0.138 0.000 1.018 219 E CA 1.944 58.313 56.400 -0.052 0.000 0.834 219 E CB -0.473 29.236 29.700 0.016 0.000 0.770 219 E HN 0.525 nan 8.360 nan 0.000 0.459 220 E N 0.379 120.539 120.200 -0.067 0.000 2.136 220 E HA -0.298 4.052 4.350 0.000 0.000 0.202 220 E C 2.067 178.629 176.600 -0.065 0.000 1.019 220 E CA 1.110 57.498 56.400 -0.021 0.000 0.819 220 E CB -0.241 29.501 29.700 0.071 0.000 0.739 220 E HN 0.278 nan 8.360 nan 0.000 0.458 221 A N 1.409 124.117 122.820 -0.188 0.000 1.845 221 A HA -0.053 4.267 4.320 0.000 0.000 0.215 221 A C 2.333 179.706 177.584 -0.353 0.000 1.195 221 A CA 1.928 53.806 52.037 -0.265 0.000 0.616 221 A CB -0.531 18.073 19.000 -0.659 0.000 0.832 221 A HN 0.297 nan 8.150 nan 0.000 0.443 222 A N -1.944 120.521 122.820 -0.591 0.000 2.195 222 A HA 0.447 4.767 4.320 0.000 0.000 0.210 222 A C 1.915 179.343 177.584 -0.259 0.000 1.165 222 A CA 1.312 53.059 52.037 -0.484 0.000 0.806 222 A CB -1.124 17.423 19.000 -0.754 0.000 0.847 222 A HN 1.978 nan 8.150 nan 0.000 0.482 223 G N -0.128 108.551 108.800 -0.202 0.000 2.622 223 G HA2 -0.409 3.552 3.960 0.000 0.000 0.307 223 G HA3 -0.409 3.552 3.960 0.000 0.000 0.307 223 G C 1.358 176.213 174.900 -0.075 0.000 1.226 223 G CA 0.973 46.010 45.100 -0.104 0.000 0.997 223 G HN 0.720 nan 8.290 nan 0.000 0.551 224 S N 0.984 116.653 115.700 -0.053 0.000 2.414 224 S HA -0.030 4.441 4.470 0.000 0.000 0.238 224 S C 2.053 176.639 174.600 -0.024 0.000 1.055 224 S CA 2.680 60.861 58.200 -0.031 0.000 1.174 224 S CB -1.062 62.121 63.200 -0.029 0.000 1.087 224 S HN 1.937 nan 8.310 nan 0.000 0.428 225 A N 0.856 123.654 122.820 -0.036 0.000 2.504 225 A HA 0.036 4.356 4.320 0.000 0.000 0.242 225 A C 0.967 178.566 177.584 0.025 0.000 1.100 225 A CA 0.162 52.189 52.037 -0.016 0.000 0.786 225 A CB 0.013 18.994 19.000 -0.032 0.000 1.050 225 A HN 0.533 nan 8.150 nan 0.000 0.512 226 E N -1.174 119.062 120.200 0.061 0.000 2.481 226 E HA 0.127 4.478 4.350 0.000 0.000 0.198 226 E C -0.512 176.216 176.600 0.213 0.000 1.027 226 E CA 0.428 56.903 56.400 0.125 0.000 0.900 226 E CB 0.332 30.069 29.700 0.062 0.000 0.993 226 E HN 0.797 nan 8.360 nan 0.000 0.482 227 T N -0.737 113.903 114.554 0.143 0.000 2.841 227 T HA 0.419 4.769 4.350 0.000 0.000 0.296 227 T C -0.552 174.134 174.700 -0.023 0.000 1.166 227 T CA -0.712 61.484 62.100 0.160 0.000 1.007 227 T CB 1.742 70.662 68.868 0.087 0.000 1.253 227 T HN -0.074 nan 8.240 nan 0.000 0.511 228 L N 2.555 123.756 121.223 -0.037 0.000 2.282 228 L HA 0.558 4.898 4.340 0.000 0.000 0.288 228 L C 0.548 177.381 176.870 -0.061 0.000 1.033 228 L CA -0.648 54.094 54.840 -0.163 0.000 0.807 228 L CB 1.537 43.465 42.059 -0.218 0.000 1.209 228 L HN 0.934 nan 8.230 nan 0.000 0.423 229 S N 2.196 117.855 115.700 -0.067 0.000 2.578 229 S HA 0.279 4.749 4.470 0.000 0.000 0.283 229 S C 1.158 175.744 174.600 -0.023 0.000 1.195 229 S CA -0.895 57.287 58.200 -0.031 0.000 1.050 229 S CB 1.980 65.162 63.200 -0.031 0.000 1.012 229 S HN 0.335 nan 8.310 nan 0.000 0.511 230 V N 2.503 122.414 119.914 -0.005 0.000 2.226 230 V HA -0.298 3.822 4.120 0.000 0.000 0.254 230 V C 2.570 178.669 176.094 0.008 0.000 1.065 230 V CA 2.780 65.083 62.300 0.005 0.000 1.039 230 V CB -1.380 30.448 31.823 0.009 0.000 0.653 230 V HN 0.987 nan 8.190 nan 0.000 0.450 231 E N -0.172 120.030 120.200 0.003 0.000 2.147 231 E HA -0.233 4.117 4.350 0.000 0.000 0.199 231 E C 2.265 178.870 176.600 0.007 0.000 1.005 231 E CA 1.360 57.763 56.400 0.005 0.000 0.810 231 E CB -0.372 29.326 29.700 -0.003 0.000 0.736 231 E HN 0.479 nan 8.360 nan 0.000 0.460 232 R N -0.171 120.321 120.500 -0.012 0.000 2.062 232 R HA -0.021 4.319 4.340 0.000 0.000 0.229 232 R C 2.338 178.649 176.300 0.018 0.000 1.128 232 R CA 0.791 56.876 56.100 -0.025 0.000 0.960 232 R CB -0.814 29.431 30.300 -0.092 0.000 0.855 232 R HN 0.228 nan 8.270 nan 0.000 0.432 233 L N 1.075 122.304 121.223 0.011 0.000 2.017 233 L HA -0.117 4.224 4.340 0.000 0.000 0.208 233 L C 2.247 179.208 176.870 0.152 0.000 1.073 233 L CA 1.496 56.375 54.840 0.066 0.000 0.745 233 L CB -0.756 41.319 42.059 0.027 0.000 0.894 233 L HN -0.133 nan 8.230 nan 0.000 0.432 234 V N -0.261 119.707 119.914 0.090 0.000 2.332 234 V HA -0.357 3.763 4.120 0.000 0.000 0.248 234 V C 2.514 178.674 176.094 0.109 0.000 1.055 234 V CA 2.317 64.668 62.300 0.085 0.000 1.038 234 V CB -0.918 30.934 31.823 0.049 0.000 0.651 234 V HN 0.614 nan 8.190 nan 0.000 0.450 235 T N -0.063 114.556 114.554 0.109 0.000 2.720 235 T HA -0.238 4.112 4.350 0.000 0.000 0.268 235 T C 1.646 176.462 174.700 0.192 0.000 1.037 235 T CA 2.057 64.226 62.100 0.115 0.000 1.144 235 T CB -0.446 68.471 68.868 0.082 0.000 0.864 235 T HN 0.485 nan 8.240 nan 0.000 0.444 236 F N 1.972 121.970 119.950 0.079 0.000 2.075 236 F HA -0.030 4.498 4.527 0.001 0.000 0.297 236 F C 1.958 177.840 175.800 0.136 0.000 1.113 236 F CA 1.101 59.181 58.000 0.134 0.000 1.218 236 F CB -0.605 38.479 39.000 0.140 0.000 0.984 236 F HN 0.025 nan 8.300 nan 0.000 0.472 237 L N -0.140 121.181 121.223 0.164 0.000 2.129 237 L HA -0.268 4.072 4.340 0.000 0.000 0.212 237 L C 2.388 179.232 176.870 -0.042 0.000 1.087 237 L CA 1.635 56.489 54.840 0.023 0.000 0.757 237 L CB -0.796 41.318 42.059 0.092 0.000 0.896 237 L HN 0.351 nan 8.230 nan 0.000 0.434 238 Q N -1.635 118.170 119.800 0.008 0.000 2.084 238 Q HA -0.141 4.199 4.340 0.000 0.000 0.194 238 Q C 2.208 178.207 176.000 -0.002 0.000 0.969 238 Q CA 0.833 56.640 55.803 0.008 0.000 0.829 238 Q CB -0.280 28.486 28.738 0.046 0.000 0.904 238 Q HN 0.516 nan 8.270 nan 0.000 0.464 239 H N 0.417 119.449 119.070 -0.064 0.000 2.321 239 H HA -0.105 4.452 4.556 0.000 0.000 0.300 239 H C 1.829 177.087 175.328 -0.117 0.000 1.087 239 H CA 1.400 57.409 56.048 -0.064 0.000 1.319 239 H CB 0.623 30.375 29.762 -0.018 0.000 1.379 239 H HN 0.207 nan 8.280 nan 0.000 0.501 240 Q N -0.079 119.526 119.800 -0.326 0.000 2.159 240 Q HA -0.020 4.321 4.340 0.000 0.000 0.194 240 Q C 2.094 177.840 176.000 -0.423 0.000 0.968 240 Q CA 0.454 55.985 55.803 -0.452 0.000 0.837 240 Q CB 0.015 28.463 28.738 -0.485 0.000 0.920 240 Q HN 0.524 nan 8.270 nan 0.000 0.485 241 Q N 1.074 120.601 119.800 -0.456 0.000 2.466 241 Q HA 0.047 4.388 4.340 0.000 0.000 0.210 241 Q C -0.161 175.732 176.000 -0.178 0.000 0.961 241 Q CA 0.009 55.650 55.803 -0.271 0.000 0.953 241 Q CB -0.036 28.597 28.738 -0.174 0.000 1.011 241 Q HN 0.318 nan 8.270 nan 0.000 0.516 242 R N 1.568 121.959 120.500 -0.183 0.000 3.314 242 R HA -0.162 4.179 4.340 0.000 0.000 0.243 242 R C -0.567 175.684 176.300 -0.081 0.000 0.954 242 R CA 0.624 56.650 56.100 -0.123 0.000 0.645 242 R CB -1.773 28.446 30.300 -0.135 0.000 1.022 242 R HN 0.337 nan 8.270 nan 0.000 0.468 243 E N 1.347 121.512 120.200 -0.058 0.000 2.354 243 E HA 0.027 4.377 4.350 0.000 0.000 0.269 243 E C 1.143 177.732 176.600 -0.019 0.000 1.036 243 E CA -0.209 56.172 56.400 -0.030 0.000 0.876 243 E CB 0.763 30.462 29.700 -0.002 0.000 1.009 243 E HN 0.170 nan 8.360 nan 0.000 0.416 244 E N 2.165 122.354 120.200 -0.018 0.000 2.042 244 E HA -0.099 4.251 4.350 0.000 0.000 0.189 244 E C 0.716 177.317 176.600 0.002 0.000 0.974 244 E CA 0.710 57.105 56.400 -0.009 0.000 0.806 244 E CB 0.085 29.779 29.700 -0.012 0.000 0.769 244 E HN 0.518 nan 8.360 nan 0.000 0.451 245 E N 1.368 121.571 120.200 0.005 0.000 2.405 245 E HA 0.154 4.504 4.350 0.000 0.000 0.194 245 E C -0.094 176.516 176.600 0.018 0.000 1.149 245 E CA -0.285 56.123 56.400 0.013 0.000 0.933 245 E CB -0.013 29.696 29.700 0.016 0.000 1.028 245 E HN 0.091 nan 8.360 nan 0.000 0.487 246 A N 1.315 124.144 122.820 0.016 0.000 2.548 246 A HA 0.431 4.751 4.320 0.000 0.000 0.247 246 A C 0.664 178.262 177.584 0.024 0.000 1.067 246 A CA 0.824 52.875 52.037 0.023 0.000 0.757 246 A CB 0.366 19.378 19.000 0.020 0.000 0.996 246 A HN 0.274 nan 8.150 nan 0.000 0.504 247 G N 2.514 111.330 108.800 0.027 0.000 2.384 247 G HA2 0.432 4.392 3.960 0.000 0.000 0.300 247 G HA3 0.432 4.392 3.960 0.000 0.000 0.300 247 G C -2.257 172.658 174.900 0.025 0.000 1.582 247 G CA -0.055 45.059 45.100 0.024 0.000 0.875 247 G HN 0.309 nan 8.290 nan 0.000 0.628 248 P HA -0.216 nan 4.420 nan 0.000 0.219 248 P C 2.128 179.440 177.300 0.019 0.000 1.153 248 P CA 2.702 65.814 63.100 0.019 0.000 0.865 248 P CB 0.130 31.839 31.700 0.016 0.000 0.788 249 A N -0.612 122.220 122.820 0.019 0.000 1.873 249 A HA -0.220 4.101 4.320 0.000 0.000 0.218 249 A C 2.215 179.812 177.584 0.022 0.000 1.193 249 A CA 2.147 54.195 52.037 0.019 0.000 0.629 249 A CB -1.692 17.319 19.000 0.019 0.000 0.826 249 A HN 0.253 nan 8.150 nan 0.000 0.447 250 L N -0.468 120.771 121.223 0.027 0.000 2.027 250 L HA 0.023 4.363 4.340 0.000 0.000 0.206 250 L C 2.671 179.559 176.870 0.029 0.000 1.074 250 L CA 2.264 57.125 54.840 0.034 0.000 0.745 250 L CB -0.890 41.193 42.059 0.038 0.000 0.898 250 L HN 0.344 nan 8.230 nan 0.000 0.433 251 A N -0.368 122.466 122.820 0.024 0.000 1.908 251 A HA -0.213 4.107 4.320 0.000 0.000 0.218 251 A C 2.305 179.901 177.584 0.019 0.000 1.181 251 A CA 2.190 54.236 52.037 0.016 0.000 0.627 251 A CB -1.023 17.991 19.000 0.024 0.000 0.818 251 A HN 0.507 nan 8.150 nan 0.000 0.445 252 L N 0.162 121.397 121.223 0.020 0.000 1.989 252 L HA -0.236 4.105 4.340 0.000 0.000 0.211 252 L C 3.031 179.910 176.870 0.015 0.000 1.071 252 L CA 1.876 56.727 54.840 0.018 0.000 0.749 252 L CB -0.430 41.638 42.059 0.014 0.000 0.890 252 L HN 0.499 nan 8.230 nan 0.000 0.431 253 S N 0.077 115.786 115.700 0.015 0.000 2.365 253 S HA -0.245 4.225 4.470 0.000 0.000 0.225 253 S C 1.927 176.525 174.600 -0.004 0.000 1.039 253 S CA 1.498 59.700 58.200 0.003 0.000 1.033 253 S CB -0.818 62.394 63.200 0.020 0.000 0.887 253 S HN 0.305 nan 8.310 nan 0.000 0.447 254 L N 1.048 122.303 121.223 0.054 0.000 1.989 254 L HA -0.144 4.197 4.340 0.000 0.000 0.211 254 L C 2.562 179.513 176.870 0.136 0.000 1.071 254 L CA 1.548 56.483 54.840 0.159 0.000 0.749 254 L CB -0.812 41.294 42.059 0.079 0.000 0.890 254 L HN 0.284 nan 8.230 nan 0.000 0.431 255 I N -0.112 120.506 120.570 0.082 0.000 2.118 255 I HA -0.353 3.817 4.170 0.000 0.000 0.241 255 I C 2.710 178.850 176.117 0.038 0.000 1.070 255 I CA 1.800 63.148 61.300 0.079 0.000 1.327 255 I CB -0.420 37.612 38.000 0.054 0.000 1.034 255 I HN 0.392 nan 8.210 nan 0.000 0.405 256 E N 1.186 121.384 120.200 -0.003 0.000 2.085 256 E HA -0.266 4.084 4.350 0.000 0.000 0.194 256 E C 2.399 178.948 176.600 -0.086 0.000 0.994 256 E CA 1.282 57.664 56.400 -0.029 0.000 0.801 256 E CB 0.014 29.693 29.700 -0.035 0.000 0.743 256 E HN 0.341 nan 8.360 nan 0.000 0.453 257 R N -1.197 119.189 120.500 -0.190 0.000 2.062 257 R HA -0.130 4.210 4.340 0.000 0.000 0.231 257 R C 1.714 177.725 176.300 -0.482 0.000 1.136 257 R CA 1.895 57.725 56.100 -0.449 0.000 0.948 257 R CB -0.062 29.751 30.300 -0.812 0.000 0.845 257 R HN 0.315 nan 8.270 nan 0.000 0.430 258 Y N -0.718 119.632 120.300 0.084 0.000 2.462 258 Y HA 0.178 4.728 4.550 0.000 0.000 0.253 258 Y C 0.157 176.109 175.900 0.087 0.000 1.095 258 Y CA -0.492 57.667 58.100 0.098 0.000 1.283 258 Y CB 0.123 38.675 38.460 0.153 0.000 1.138 258 Y HN -0.088 nan 8.280 nan 0.000 0.522 259 E N 3.998 124.307 120.200 0.182 0.000 2.292 259 E HA 0.042 4.393 4.350 0.000 0.000 0.265 259 E C -1.779 174.880 176.600 0.097 0.000 1.093 259 E CA -2.015 54.468 56.400 0.139 0.000 0.922 259 E CB 0.719 30.483 29.700 0.107 0.000 1.001 259 E HN 0.078 nan 8.360 nan 0.000 0.444 260 P HA -0.117 nan 4.420 nan 0.000 0.215 260 P C 0.136 177.466 177.300 0.050 0.000 1.157 260 P CA 0.599 63.740 63.100 0.069 0.000 0.859 260 P CB -0.055 31.684 31.700 0.065 0.000 0.786 261 S N 0.936 116.665 115.700 0.048 0.000 2.509 261 S HA -0.021 4.449 4.470 0.000 0.000 0.287 261 S C 1.335 175.955 174.600 0.034 0.000 1.248 261 S CA -0.262 57.960 58.200 0.036 0.000 1.089 261 S CB -0.065 63.156 63.200 0.034 0.000 0.900 261 S HN -0.026 nan 8.310 nan 0.000 0.496 262 E N 3.398 123.614 120.200 0.027 0.000 2.153 262 E HA -0.116 4.234 4.350 0.000 0.000 0.194 262 E C 2.137 178.749 176.600 0.021 0.000 0.988 262 E CA 1.777 58.190 56.400 0.022 0.000 0.811 262 E CB -0.564 29.147 29.700 0.018 0.000 0.746 262 E HN 1.008 nan 8.360 nan 0.000 0.466 263 T N -0.803 113.764 114.554 0.021 0.000 2.668 263 T HA 0.012 4.363 4.350 0.000 0.000 0.258 263 T C 2.184 176.898 174.700 0.022 0.000 1.051 263 T CA 1.497 63.608 62.100 0.019 0.000 1.155 263 T CB -0.415 68.463 68.868 0.017 0.000 0.864 263 T HN 0.084 nan 8.240 nan 0.000 0.413 264 A N 1.963 124.800 122.820 0.028 0.000 1.948 264 A HA -0.129 4.191 4.320 0.000 0.000 0.220 264 A C 2.399 180.004 177.584 0.035 0.000 1.177 264 A CA 2.389 54.447 52.037 0.035 0.000 0.636 264 A CB -0.963 18.065 19.000 0.046 0.000 0.815 264 A HN 0.678 nan 8.150 nan 0.000 0.449 265 K N -0.386 120.035 120.400 0.036 0.000 1.991 265 K HA -0.115 4.205 4.320 0.000 0.000 0.212 265 K C 2.153 178.768 176.600 0.024 0.000 1.049 265 K CA 1.561 57.868 56.287 0.033 0.000 0.932 265 K CB -0.429 32.089 32.500 0.030 0.000 0.717 265 K HN 0.364 nan 8.250 nan 0.000 0.441 266 A N 0.608 123.440 122.820 0.020 0.000 1.978 266 A HA -0.196 4.125 4.320 0.000 0.000 0.220 266 A C 1.617 179.210 177.584 0.014 0.000 1.170 266 A CA 1.571 53.617 52.037 0.015 0.000 0.636 266 A CB -0.382 18.626 19.000 0.013 0.000 0.810 266 A HN 0.521 nan 8.150 nan 0.000 0.448 267 Q N -1.089 118.721 119.800 0.017 0.000 2.247 267 Q HA 0.185 4.525 4.340 0.000 0.000 0.205 267 Q C -0.631 175.378 176.000 0.016 0.000 0.896 267 Q CA -0.356 55.456 55.803 0.015 0.000 0.950 267 Q CB 0.157 28.904 28.738 0.015 0.000 1.054 267 Q HN 0.563 nan 8.270 nan 0.000 0.482 268 R N 1.106 121.617 120.500 0.018 0.000 3.188 268 R HA -0.210 4.130 4.340 0.000 0.000 0.247 268 R C -0.739 175.574 176.300 0.021 0.000 0.918 268 R CA 0.621 56.733 56.100 0.019 0.000 0.629 268 R CB -1.637 28.671 30.300 0.014 0.000 1.087 268 R HN 0.393 nan 8.270 nan 0.000 0.462 269 Q N -0.028 119.791 119.800 0.031 0.000 2.379 269 Q HA 0.547 4.887 4.340 0.000 0.000 0.278 269 Q C -0.963 175.076 176.000 0.065 0.000 1.068 269 Q CA -0.853 54.972 55.803 0.037 0.000 0.816 269 Q CB 2.796 31.555 28.738 0.034 0.000 1.387 269 Q HN 0.242 nan 8.270 nan 0.000 0.413 270 M N 1.849 121.499 119.600 0.084 0.000 2.383 270 M HA 0.438 4.918 4.480 0.000 0.000 0.325 270 M C -0.399 176.035 176.300 0.224 0.000 1.092 270 M CA -0.316 55.071 55.300 0.145 0.000 0.961 270 M CB 1.746 34.442 32.600 0.161 0.000 1.672 270 M HN 0.818 nan 8.290 nan 0.000 0.438 271 T N 0.478 115.150 114.554 0.197 0.000 2.897 271 T HA 0.346 4.696 4.350 0.000 0.000 0.278 271 T C 0.834 175.540 174.700 0.011 0.000 0.981 271 T CA -0.621 61.562 62.100 0.138 0.000 0.973 271 T CB 1.297 70.186 68.868 0.034 0.000 1.092 271 T HN 0.878 nan 8.240 nan 0.000 0.543 272 K N -0.037 119.990 120.400 -0.622 0.000 2.097 272 K HA -0.159 4.162 4.320 0.000 0.000 0.206 272 K C 1.464 177.937 176.600 -0.212 0.000 1.049 272 K CA 1.842 57.511 56.287 -1.030 0.000 0.933 272 K CB -0.348 31.473 32.500 -1.132 0.000 0.717 272 K HN 0.595 nan 8.250 nan 0.000 0.442 273 D N -0.361 119.963 120.400 -0.125 0.000 2.084 273 D HA -0.130 4.510 4.640 0.000 0.000 0.194 273 D C 1.822 178.173 176.300 0.083 0.000 0.990 273 D CA 1.540 55.534 54.000 -0.010 0.000 0.826 273 D CB -0.657 40.142 40.800 -0.002 0.000 0.971 273 D HN 0.430 nan 8.370 nan 0.000 0.453 274 G N -0.143 108.736 108.800 0.132 0.000 2.422 274 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 274 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 274 G C 1.468 176.540 174.900 0.287 0.000 1.146 274 G CA 0.377 45.602 45.100 0.209 0.000 0.769 274 G HN 0.191 nan 8.290 nan 0.000 0.547 275 F N 1.072 121.108 119.950 0.145 0.000 2.046 275 F HA -0.089 4.439 4.527 0.000 0.000 0.297 275 F C 2.356 178.260 175.800 0.174 0.000 1.123 275 F CA 1.465 59.584 58.000 0.199 0.000 1.199 275 F CB -0.643 38.531 39.000 0.290 0.000 0.972 275 F HN 0.120 nan 8.300 nan 0.000 0.474 276 L N 0.142 121.433 121.223 0.114 0.000 2.013 276 L HA -0.271 4.069 4.340 0.000 0.000 0.212 276 L C 2.303 179.118 176.870 -0.091 0.000 1.073 276 L CA 1.908 56.713 54.840 -0.058 0.000 0.753 276 L CB -0.937 41.101 42.059 -0.035 0.000 0.890 276 L HN 0.173 nan 8.230 nan 0.000 0.432 277 M N -1.287 118.304 119.600 -0.016 0.000 2.082 277 M HA -0.288 4.192 4.480 0.000 0.000 0.258 277 M C 2.363 178.516 176.300 -0.245 0.000 1.071 277 M CA 2.154 57.430 55.300 -0.040 0.000 1.103 277 M CB -1.638 31.035 32.600 0.122 0.000 1.307 277 M HN 0.509 nan 8.290 nan 0.000 0.409 278 Y N 1.212 121.264 120.300 -0.413 0.000 2.053 278 Y HA -0.234 4.316 4.550 0.000 0.000 0.277 278 Y C 2.157 177.819 175.900 -0.398 0.000 1.159 278 Y CA 1.838 59.502 58.100 -0.726 0.000 1.125 278 Y CB -0.939 37.345 38.460 -0.294 0.000 0.969 278 Y HN 0.165 nan 8.280 nan 0.000 0.492 279 L N -0.105 120.739 121.223 -0.633 0.000 2.189 279 L HA -0.249 4.091 4.340 0.000 0.000 0.214 279 L C 2.218 179.037 176.870 -0.085 0.000 1.097 279 L CA 1.404 55.962 54.840 -0.470 0.000 0.764 279 L CB -0.508 41.441 42.059 -0.184 0.000 0.900 279 L HN 0.385 nan 8.230 nan 0.000 0.436 280 L N -1.322 119.776 121.223 -0.208 0.000 2.585 280 L HA 0.067 4.408 4.340 0.000 0.000 0.226 280 L C 1.623 178.457 176.870 -0.061 0.000 1.113 280 L CA -0.299 54.424 54.840 -0.195 0.000 0.876 280 L CB 0.096 41.980 42.059 -0.292 0.000 1.072 280 L HN 0.242 nan 8.230 nan 0.000 0.468 281 S N -0.108 115.458 115.700 -0.223 0.000 2.626 281 S HA 0.276 4.746 4.470 0.000 0.000 0.257 281 S C 1.438 175.983 174.600 -0.092 0.000 1.288 281 S CA 0.030 58.124 58.200 -0.176 0.000 0.980 281 S CB 1.374 64.269 63.200 -0.508 0.000 0.975 281 S HN 0.127 nan 8.310 nan 0.000 0.577 282 A N -0.069 122.745 122.820 -0.009 0.000 2.121 282 A HA -0.020 4.300 4.320 0.000 0.000 0.218 282 A C 1.722 179.325 177.584 0.032 0.000 1.154 282 A CA 1.304 53.335 52.037 -0.009 0.000 0.679 282 A CB -0.812 18.208 19.000 0.033 0.000 0.795 282 A HN 0.872 nan 8.150 nan 0.000 0.458 283 D N -0.739 119.692 120.400 0.051 0.000 2.289 283 D HA -0.017 4.623 4.640 0.000 0.000 0.207 283 D C 1.750 177.999 176.300 -0.085 0.000 0.966 283 D CA 1.163 55.226 54.000 0.106 0.000 0.868 283 D CB 0.032 41.053 40.800 0.369 0.000 0.943 283 D HN 0.479 nan 8.370 nan 0.000 0.514 284 G N 0.289 108.898 108.800 -0.317 0.000 3.088 284 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 284 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 284 G C 0.775 175.630 174.900 -0.075 0.000 1.159 284 G CA -0.275 44.583 45.100 -0.402 0.000 0.760 284 G HN 0.014 nan 8.290 nan 0.000 0.550 285 N N 1.208 119.919 118.700 0.019 0.000 2.458 285 N HA 0.179 4.920 4.740 0.000 0.000 0.258 285 N C 1.513 177.074 175.510 0.086 0.000 1.219 285 N CA 0.439 53.568 53.050 0.131 0.000 0.902 285 N CB 1.489 40.030 38.487 0.090 0.000 1.076 285 N HN 0.025 nan 8.380 nan 0.000 0.455 286 A N 4.025 126.903 122.820 0.095 0.000 2.121 286 A HA -0.078 4.242 4.320 0.000 0.000 0.218 286 A C 0.636 178.252 177.584 0.053 0.000 1.154 286 A CA 0.563 52.611 52.037 0.020 0.000 0.679 286 A CB -0.330 18.659 19.000 -0.018 0.000 0.795 286 A HN 0.587 nan 8.150 nan 0.000 0.458 287 F N 1.027 120.980 119.950 0.005 0.000 2.371 287 F HA 0.427 4.954 4.527 0.001 0.000 0.363 287 F C 0.889 176.669 175.800 -0.034 0.000 1.122 287 F CA -1.313 56.690 58.000 0.004 0.000 1.129 287 F CB 0.731 39.754 39.000 0.039 0.000 1.173 287 F HN -0.017 nan 8.300 nan 0.000 0.489 288 S N 6.749 122.492 115.700 0.071 0.000 3.361 288 S HA -0.120 4.350 4.470 0.000 0.000 0.396 288 S C 1.521 176.195 174.600 0.125 0.000 1.165 288 S CA -0.365 57.825 58.200 -0.016 0.000 1.192 288 S CB -0.413 62.558 63.200 -0.383 0.000 0.843 288 S HN 0.795 nan 8.310 nan 0.000 0.528 289 L N 6.530 127.798 121.223 0.076 0.000 2.089 289 L HA -0.099 4.242 4.340 0.000 0.000 0.213 289 L C 2.391 179.290 176.870 0.049 0.000 1.079 289 L CA 2.643 57.526 54.840 0.072 0.000 0.758 289 L CB -1.464 40.632 42.059 0.061 0.000 0.891 289 L HN 0.820 nan 8.230 nan 0.000 0.433 290 A N -1.735 121.061 122.820 -0.040 0.000 1.972 290 A HA -0.216 4.104 4.320 0.000 0.000 0.219 290 A C 1.914 179.487 177.584 -0.019 0.000 1.169 290 A CA 1.591 53.587 52.037 -0.068 0.000 0.635 290 A CB -0.878 18.010 19.000 -0.186 0.000 0.810 290 A HN 0.669 nan 8.150 nan 0.000 0.446 291 H N -0.533 118.477 119.070 -0.101 0.000 2.547 291 H HA 0.140 4.697 4.556 0.000 0.000 0.266 291 H C 0.896 176.377 175.328 0.256 0.000 0.988 291 H CA 0.430 56.434 56.048 -0.074 0.000 1.147 291 H CB -0.052 29.720 29.762 0.016 0.000 1.365 291 H HN 0.475 nan 8.280 nan 0.000 0.589 292 R N 1.328 122.000 120.500 0.286 0.000 2.752 292 R HA 0.175 4.515 4.340 0.000 0.000 0.279 292 R C -0.045 176.356 176.300 0.168 0.000 1.212 292 R CA -0.096 56.111 56.100 0.179 0.000 1.169 292 R CB 0.153 30.477 30.300 0.039 0.000 1.286 292 R HN 0.307 nan 8.270 nan 0.000 0.564 293 R N -2.716 117.933 120.500 0.249 0.000 2.680 293 R HA 0.264 4.605 4.340 0.000 0.000 0.269 293 R C -1.026 175.458 176.300 0.306 0.000 1.026 293 R CA -0.986 55.247 56.100 0.222 0.000 0.889 293 R CB 0.904 31.310 30.300 0.177 0.000 1.241 293 R HN -0.191 nan 8.270 nan 0.000 0.463 294 V N 3.545 123.595 119.914 0.226 0.000 2.475 294 V HA -0.042 4.078 4.120 0.000 0.000 0.292 294 V C -0.079 176.135 176.094 0.199 0.000 1.003 294 V CA 0.653 63.056 62.300 0.171 0.000 1.120 294 V CB -0.963 30.968 31.823 0.180 0.000 0.937 294 V HN 0.899 nan 8.190 nan 0.000 0.476 295 Y N 2.226 122.573 120.300 0.079 0.000 2.610 295 Y HA 0.504 5.055 4.550 0.000 0.000 0.254 295 Y C 0.457 176.383 175.900 0.043 0.000 1.110 295 Y CA -0.821 57.322 58.100 0.073 0.000 1.238 295 Y CB -0.081 38.443 38.460 0.106 0.000 1.322 295 Y HN 0.525 nan 8.280 nan 0.000 0.547 296 Q N 0.751 120.249 119.800 -0.504 0.000 2.194 296 Q HA 0.194 4.535 4.340 0.000 0.000 0.245 296 Q C -1.087 174.848 176.000 -0.107 0.000 0.993 296 Q CA -1.139 54.452 55.803 -0.352 0.000 0.930 296 Q CB 1.049 29.506 28.738 -0.469 0.000 1.238 296 Q HN 0.124 nan 8.270 nan 0.000 0.486 297 D N 1.223 121.594 120.400 -0.048 0.000 2.348 297 D HA 0.002 4.642 4.640 0.000 0.000 0.259 297 D C -0.128 176.235 176.300 0.105 0.000 1.296 297 D CA 0.116 54.124 54.000 0.014 0.000 0.931 297 D CB 0.549 41.352 40.800 0.004 0.000 1.067 297 D HN 0.365 nan 8.370 nan 0.000 0.503 298 M N 2.454 122.078 119.600 0.040 0.000 2.571 298 M HA 0.092 4.572 4.480 0.000 0.000 0.235 298 M C 0.123 176.398 176.300 -0.042 0.000 1.216 298 M CA 0.046 55.310 55.300 -0.061 0.000 0.979 298 M CB 0.020 32.513 32.600 -0.179 0.000 1.616 298 M HN 0.285 nan 8.290 nan 0.000 0.469 299 D N 0.038 120.471 120.400 0.054 0.000 2.431 299 D HA 0.134 4.774 4.640 0.000 0.000 0.213 299 D C 0.395 176.703 176.300 0.012 0.000 1.130 299 D CA 0.166 54.169 54.000 0.005 0.000 0.834 299 D CB 0.884 41.681 40.800 -0.007 0.000 0.985 299 D HN 0.419 nan 8.370 nan 0.000 0.504 300 Q N 1.006 120.882 119.800 0.127 0.000 2.199 300 Q HA 0.356 4.697 4.340 0.000 0.000 0.232 300 Q C -2.483 173.535 176.000 0.031 0.000 0.969 300 Q CA -1.859 53.945 55.803 0.002 0.000 0.925 300 Q CB 0.502 29.195 28.738 -0.076 0.000 1.198 300 Q HN -0.112 nan 8.270 nan 0.000 0.494 301 P HA -0.029 nan 4.420 nan 0.000 0.268 301 P C 0.474 177.831 177.300 0.096 0.000 1.205 301 P CA 0.143 63.139 63.100 -0.173 0.000 0.771 301 P CB 0.517 32.023 31.700 -0.323 0.000 0.858 302 L N 1.939 123.229 121.223 0.111 0.000 2.064 302 L HA -0.300 4.040 4.340 0.000 0.000 0.216 302 L C 2.251 179.352 176.870 0.385 0.000 1.077 302 L CA 2.641 57.632 54.840 0.251 0.000 0.766 302 L CB -1.123 41.041 42.059 0.174 0.000 0.890 302 L HN 0.505 nan 8.230 nan 0.000 0.435 303 S N -1.865 114.014 115.700 0.297 0.000 2.520 303 S HA -0.223 4.247 4.470 0.000 0.000 0.249 303 S C 1.473 176.277 174.600 0.340 0.000 0.983 303 S CA 1.040 59.431 58.200 0.318 0.000 0.958 303 S CB -0.711 62.672 63.200 0.306 0.000 0.750 303 S HN 0.585 nan 8.310 nan 0.000 0.527 304 H N -1.160 117.953 119.070 0.073 0.000 2.551 304 H HA 0.259 4.816 4.556 0.000 0.000 0.271 304 H C -0.514 174.567 175.328 -0.412 0.000 0.984 304 H CA -0.112 55.812 56.048 -0.207 0.000 1.164 304 H CB 0.307 29.858 29.762 -0.352 0.000 1.437 304 H HN 0.466 nan 8.280 nan 0.000 0.550 305 Y N 0.392 120.771 120.300 0.131 0.000 2.549 305 Y HA 0.322 4.872 4.550 0.001 0.000 0.339 305 Y C -0.041 175.908 175.900 0.081 0.000 1.053 305 Y CA -0.971 57.181 58.100 0.086 0.000 1.105 305 Y CB 1.470 40.042 38.460 0.187 0.000 1.258 305 Y HN -0.126 nan 8.280 nan 0.000 0.478 306 L N 2.782 124.096 121.223 0.153 0.000 2.305 306 L HA 0.478 4.818 4.340 0.000 0.000 0.281 306 L C -0.788 176.239 176.870 0.262 0.000 1.085 306 L CA -0.792 54.123 54.840 0.125 0.000 0.813 306 L CB 0.825 42.763 42.059 -0.202 0.000 1.157 306 L HN 0.340 nan 8.230 nan 0.000 0.436 307 V N 2.113 122.133 119.914 0.176 0.000 2.513 307 V HA 0.191 4.312 4.120 0.000 0.000 0.299 307 V C 0.325 176.228 176.094 -0.317 0.000 1.035 307 V CA -0.563 61.634 62.300 -0.172 0.000 0.889 307 V CB 1.822 33.572 31.823 -0.122 0.000 0.988 307 V HN 0.788 nan 8.190 nan 0.000 0.440 308 S N 3.630 118.847 115.700 -0.804 0.000 2.414 308 S HA 0.404 4.875 4.470 0.000 0.000 0.290 308 S C 0.069 174.558 174.600 -0.186 0.000 1.160 308 S CA -0.411 57.330 58.200 -0.766 0.000 1.069 308 S CB -0.275 62.409 63.200 -0.860 0.000 1.012 308 S HN 0.840 nan 8.310 nan 0.000 0.510 309 S N 3.538 119.306 115.700 0.114 0.000 2.542 309 S HA 0.733 5.203 4.470 0.000 0.000 0.293 309 S C -0.443 174.156 174.600 -0.001 0.000 1.089 309 S CA -0.950 57.266 58.200 0.025 0.000 0.961 309 S CB 1.846 65.116 63.200 0.116 0.000 1.062 309 S HN 0.827 nan 8.310 nan 0.000 0.483 310 S N 0.569 116.173 115.700 -0.159 0.000 2.689 310 S HA 0.589 5.059 4.470 0.000 0.000 0.306 310 S C -1.026 173.569 174.600 -0.008 0.000 1.104 310 S CA -0.768 57.345 58.200 -0.145 0.000 0.973 310 S CB 1.291 64.224 63.200 -0.444 0.000 1.121 310 S HN 0.863 nan 8.310 nan 0.000 0.523 311 H N 1.109 120.113 119.070 -0.110 0.000 2.505 311 H HA 0.323 4.880 4.556 0.000 0.000 0.338 311 H C -0.602 174.580 175.328 -0.243 0.000 1.057 311 H CA -0.226 55.756 56.048 -0.110 0.000 1.202 311 H CB 0.507 30.244 29.762 -0.042 0.000 1.466 311 H HN 0.847 nan 8.280 nan 0.000 0.499 312 N N 4.035 122.245 118.700 -0.816 0.000 2.686 312 N HA -0.165 4.575 4.740 0.000 0.000 0.261 312 N C 0.905 175.810 175.510 -1.008 0.000 1.001 312 N CA 1.246 53.706 53.050 -0.984 0.000 0.764 312 N CB -1.001 36.779 38.487 -1.178 0.000 0.898 312 N HN 0.731 nan 8.380 nan 0.000 0.544 313 T N -1.055 113.096 114.554 -0.670 0.000 2.760 313 T HA -0.257 4.093 4.350 0.000 0.000 0.269 313 T C 1.622 175.692 174.700 -1.049 0.000 1.047 313 T CA 1.941 63.589 62.100 -0.753 0.000 1.139 313 T CB -0.364 68.095 68.868 -0.682 0.000 0.855 313 T HN 0.699 nan 8.240 nan 0.000 0.471 314 Y N 0.914 120.762 120.300 -0.754 0.000 2.483 314 Y HA 0.249 4.799 4.550 0.000 0.000 0.291 314 Y C 0.836 176.577 175.900 -0.265 0.000 1.143 314 Y CA -0.368 57.422 58.100 -0.516 0.000 1.289 314 Y CB -1.133 37.345 38.460 0.030 0.000 0.983 314 Y HN 0.135 nan 8.280 nan 0.000 0.556 315 L N 1.711 122.560 121.223 -0.623 0.000 2.380 315 L HA 0.099 4.439 4.340 0.000 0.000 0.273 315 L C 0.921 177.664 176.870 -0.211 0.000 1.138 315 L CA -0.153 54.503 54.840 -0.307 0.000 0.832 315 L CB 1.339 43.160 42.059 -0.397 0.000 1.124 315 L HN 0.323 nan 8.230 nan 0.000 0.454 316 L N 1.956 123.119 121.223 -0.099 0.000 2.463 316 L HA 0.142 4.482 4.340 0.000 0.000 0.219 316 L C 1.083 177.918 176.870 -0.059 0.000 1.088 316 L CA 0.526 55.320 54.840 -0.077 0.000 0.849 316 L CB 0.267 42.303 42.059 -0.038 0.000 1.012 316 L HN 0.758 nan 8.230 nan 0.000 0.468 317 E N -0.902 119.271 120.200 -0.044 0.000 4.231 317 E HA 0.087 4.437 4.350 0.000 0.000 0.202 317 E C -0.742 175.845 176.600 -0.021 0.000 1.161 317 E CA -0.652 55.732 56.400 -0.027 0.000 0.821 317 E CB 0.160 29.857 29.700 -0.004 0.000 2.683 317 E HN 0.087 nan 8.360 nan 0.000 0.517 318 D N 0.789 121.196 120.400 0.012 0.000 2.411 318 D HA 0.014 4.654 4.640 0.000 0.000 0.251 318 D C 0.492 176.825 176.300 0.056 0.000 1.201 318 D CA -0.127 53.894 54.000 0.034 0.000 0.996 318 D CB 0.928 41.763 40.800 0.058 0.000 1.101 318 D HN 0.108 nan 8.370 nan 0.000 0.504 319 Q N -0.346 119.507 119.800 0.089 0.000 2.360 319 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 319 Q C 1.683 177.874 176.000 0.319 0.000 0.915 319 Q CA 0.233 56.129 55.803 0.155 0.000 0.943 319 Q CB 0.517 29.343 28.738 0.146 0.000 1.064 319 Q HN 0.545 nan 8.270 nan 0.000 0.511 320 L N -0.578 120.782 121.223 0.229 0.000 2.349 320 L HA 0.091 4.431 4.340 0.000 0.000 0.200 320 L C 1.716 178.752 176.870 0.277 0.000 1.064 320 L CA 1.548 56.539 54.840 0.252 0.000 0.821 320 L CB 0.105 42.289 42.059 0.208 0.000 1.027 320 L HN 0.145 nan 8.230 nan 0.000 0.476 321 T N -3.492 111.184 114.554 0.202 0.000 3.192 321 T HA 0.244 4.595 4.350 0.000 0.000 0.295 321 T C 0.745 175.522 174.700 0.127 0.000 0.947 321 T CA 0.107 62.320 62.100 0.188 0.000 0.916 321 T CB 0.105 69.035 68.868 0.104 0.000 1.169 321 T HN 0.108 nan 8.240 nan 0.000 0.540 322 G N 2.933 111.802 108.800 0.115 0.000 2.667 322 G HA2 0.545 4.505 3.960 0.000 0.000 0.250 322 G HA3 0.545 4.505 3.960 0.000 0.000 0.250 322 G C -2.612 172.342 174.900 0.090 0.000 1.212 322 G CA -1.156 43.991 45.100 0.079 0.000 0.874 322 G HN 0.274 nan 8.290 nan 0.000 0.561 323 P HA 0.296 nan 4.420 nan 0.000 0.276 323 P C -0.575 176.778 177.300 0.088 0.000 1.244 323 P CA -0.357 62.784 63.100 0.069 0.000 0.801 323 P CB 1.600 33.325 31.700 0.041 0.000 1.006 324 S N -0.091 115.679 115.700 0.118 0.000 2.568 324 S HA 0.670 5.140 4.470 0.000 0.000 0.302 324 S C -0.554 174.116 174.600 0.116 0.000 1.082 324 S CA -0.375 57.929 58.200 0.174 0.000 1.009 324 S CB 1.167 64.536 63.200 0.281 0.000 1.069 324 S HN 0.611 nan 8.310 nan 0.000 0.500 325 S N 0.056 115.822 115.700 0.111 0.000 2.565 325 S HA 0.348 4.818 4.470 0.000 0.000 0.274 325 S C 0.826 175.496 174.600 0.117 0.000 1.144 325 S CA -0.126 58.124 58.200 0.084 0.000 0.849 325 S CB 0.743 63.963 63.200 0.033 0.000 1.103 325 S HN 0.807 nan 8.310 nan 0.000 0.455 326 T N 0.334 114.962 114.554 0.124 0.000 2.915 326 T HA -0.037 4.313 4.350 0.000 0.000 0.269 326 T C 1.529 176.279 174.700 0.083 0.000 1.071 326 T CA 1.286 63.486 62.100 0.167 0.000 1.132 326 T CB -0.402 68.517 68.868 0.085 0.000 0.878 326 T HN 0.625 nan 8.240 nan 0.000 0.479 327 E N 2.155 122.364 120.200 0.014 0.000 2.097 327 E HA -0.195 4.155 4.350 0.000 0.000 0.196 327 E C 2.400 178.955 176.600 -0.076 0.000 1.000 327 E CA 1.624 57.996 56.400 -0.046 0.000 0.804 327 E CB -0.604 29.075 29.700 -0.036 0.000 0.740 327 E HN 0.632 nan 8.360 nan 0.000 0.454 328 A N -0.099 122.668 122.820 -0.087 0.000 1.908 328 A HA -0.196 4.124 4.320 0.000 0.000 0.218 328 A C 2.059 179.496 177.584 -0.243 0.000 1.181 328 A CA 1.557 53.481 52.037 -0.187 0.000 0.627 328 A CB -0.912 17.925 19.000 -0.271 0.000 0.818 328 A HN 0.358 nan 8.150 nan 0.000 0.445 329 Y N -0.339 119.895 120.300 -0.109 0.000 2.314 329 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 329 Y C 2.199 177.988 175.900 -0.185 0.000 1.129 329 Y CA 1.072 59.089 58.100 -0.138 0.000 1.201 329 Y CB -0.287 38.107 38.460 -0.110 0.000 0.999 329 Y HN 0.217 nan 8.280 nan 0.000 0.541 330 I N -0.578 119.937 120.570 -0.091 0.000 2.202 330 I HA -0.318 3.852 4.170 0.000 0.000 0.242 330 I C 2.585 178.546 176.117 -0.260 0.000 1.091 330 I CA 1.317 62.406 61.300 -0.351 0.000 1.368 330 I CB -0.305 37.366 38.000 -0.549 0.000 1.058 330 I HN 0.073 nan 8.210 nan 0.000 0.410 331 R N 0.957 121.356 120.500 -0.167 0.000 2.080 331 R HA -0.208 4.132 4.340 0.000 0.000 0.236 331 R C 2.392 178.679 176.300 -0.022 0.000 1.137 331 R CA 1.974 58.022 56.100 -0.086 0.000 0.943 331 R CB -0.411 29.854 30.300 -0.058 0.000 0.846 331 R HN 0.391 nan 8.270 nan 0.000 0.431 332 A N 0.507 123.297 122.820 -0.051 0.000 1.908 332 A HA -0.159 4.161 4.320 0.000 0.000 0.218 332 A C 2.202 179.738 177.584 -0.080 0.000 1.181 332 A CA 1.392 53.384 52.037 -0.074 0.000 0.627 332 A CB -0.641 18.128 19.000 -0.386 0.000 0.818 332 A HN 0.351 nan 8.150 nan 0.000 0.445 333 L N -0.857 120.315 121.223 -0.085 0.000 2.046 333 L HA -0.255 4.086 4.340 0.000 0.000 0.208 333 L C 2.627 179.515 176.870 0.030 0.000 1.077 333 L CA 1.333 56.151 54.840 -0.038 0.000 0.747 333 L CB -0.553 41.497 42.059 -0.015 0.000 0.896 333 L HN 0.501 nan 8.230 nan 0.000 0.432 334 C N -0.384 118.927 119.300 0.019 0.000 2.432 334 C HA -0.106 4.355 4.460 0.000 0.000 0.280 334 C C 2.328 177.374 174.990 0.093 0.000 1.353 334 C CA 0.426 59.483 59.018 0.065 0.000 1.766 334 C CB -0.788 26.972 27.740 0.034 0.000 1.924 334 C HN 0.366 nan 8.230 nan 0.000 0.509 335 K N 0.337 120.815 120.400 0.129 0.000 2.522 335 K HA 0.197 4.517 4.320 0.000 0.000 0.194 335 K C 1.410 178.158 176.600 0.246 0.000 1.026 335 K CA 0.690 57.097 56.287 0.200 0.000 1.119 335 K CB -0.061 32.615 32.500 0.295 0.000 0.856 335 K HN 0.556 nan 8.250 nan 0.000 0.513 336 G N 1.341 110.238 108.800 0.162 0.000 2.176 336 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 336 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 336 G C 0.365 175.293 174.900 0.047 0.000 0.979 336 G CA -0.107 45.068 45.100 0.125 0.000 0.641 336 G HN 0.414 nan 8.290 nan 0.000 0.530 337 C N 1.138 120.421 119.300 -0.029 0.000 2.563 337 C HA 0.449 4.909 4.460 0.000 0.000 0.411 337 C C 2.024 176.900 174.990 -0.190 0.000 1.386 337 C CA 0.560 59.420 59.018 -0.263 0.000 1.703 337 C CB 0.113 27.438 27.740 -0.691 0.000 2.596 337 C HN 0.514 nan 8.230 nan 0.000 0.605 338 R N 2.498 122.871 120.500 -0.212 0.000 2.191 338 R HA 0.151 4.491 4.340 0.000 0.000 0.196 338 R C 0.519 176.771 176.300 -0.080 0.000 0.991 338 R CA 0.438 56.460 56.100 -0.130 0.000 1.075 338 R CB -0.509 29.656 30.300 -0.225 0.000 1.040 338 R HN 0.715 nan 8.270 nan 0.000 0.526 339 C N 3.196 122.434 119.300 -0.103 0.000 2.264 339 C HA 0.598 5.059 4.460 0.000 0.000 0.324 339 C C -0.206 174.746 174.990 -0.063 0.000 1.267 339 C CA -0.702 58.295 59.018 -0.034 0.000 1.618 339 C CB -0.884 26.864 27.740 0.013 0.000 2.278 339 C HN 0.222 nan 8.230 nan 0.000 0.499 340 L N 5.009 126.220 121.223 -0.019 0.000 2.325 340 L HA 0.581 4.922 4.340 0.000 0.000 0.278 340 L C -0.022 176.902 176.870 0.091 0.000 1.023 340 L CA -0.319 54.538 54.840 0.028 0.000 0.811 340 L CB 1.521 43.644 42.059 0.105 0.000 1.249 340 L HN 0.643 nan 8.230 nan 0.000 0.431 341 E N 2.801 123.064 120.200 0.106 0.000 2.134 341 E HA 0.499 4.849 4.350 0.000 0.000 0.278 341 E C -1.623 175.161 176.600 0.306 0.000 0.959 341 E CA -0.683 55.791 56.400 0.123 0.000 0.783 341 E CB 1.212 30.916 29.700 0.007 0.000 1.095 341 E HN 0.381 nan 8.360 nan 0.000 0.399 342 L N 4.635 126.009 121.223 0.252 0.000 2.319 342 L HA 0.336 4.677 4.340 0.000 0.000 0.281 342 L C -1.009 175.987 176.870 0.211 0.000 1.005 342 L CA -0.576 54.432 54.840 0.281 0.000 0.828 342 L CB 1.760 43.889 42.059 0.117 0.000 1.227 342 L HN 0.494 nan 8.230 nan 0.000 0.415 343 D N 2.287 122.807 120.400 0.201 0.000 2.443 343 D HA 0.301 4.942 4.640 0.000 0.000 0.221 343 D C -0.792 175.562 176.300 0.090 0.000 1.097 343 D CA -0.161 53.928 54.000 0.148 0.000 0.865 343 D CB 0.876 41.833 40.800 0.262 0.000 1.034 343 D HN 0.372 nan 8.370 nan 0.000 0.511 344 C N 3.139 122.407 119.300 -0.052 0.000 2.307 344 C HA 0.593 5.054 4.460 0.000 0.000 0.340 344 C C -0.121 174.691 174.990 -0.296 0.000 1.275 344 C CA -0.990 57.994 59.018 -0.056 0.000 1.811 344 C CB -0.927 26.769 27.740 -0.073 0.000 2.372 344 C HN 0.553 nan 8.230 nan 0.000 0.531 345 W N 0.579 121.887 121.300 0.013 0.000 3.031 345 W HA 0.401 5.061 4.660 0.000 0.000 0.337 345 W C -0.576 175.962 176.519 0.030 0.000 1.187 345 W CA -0.494 56.865 57.345 0.024 0.000 1.166 345 W CB 0.685 30.162 29.460 0.028 0.000 1.437 345 W HN 0.458 nan 8.180 nan 0.000 0.551 346 D N 0.588 121.144 120.400 0.261 0.000 2.414 346 D HA 0.452 5.092 4.640 0.000 0.000 0.242 346 D C 0.381 176.768 176.300 0.144 0.000 1.129 346 D CA 0.747 54.831 54.000 0.140 0.000 0.885 346 D CB 0.966 41.830 40.800 0.106 0.000 1.198 346 D HN 0.484 nan 8.370 nan 0.000 0.437 347 G N 0.964 109.816 108.800 0.088 0.000 2.730 347 G HA2 0.584 4.545 3.960 0.000 0.000 0.289 347 G HA3 0.584 4.545 3.960 0.000 0.000 0.289 347 G C -2.764 172.156 174.900 0.034 0.000 1.341 347 G CA -1.290 43.846 45.100 0.060 0.000 0.932 347 G HN 0.220 nan 8.290 nan 0.000 0.481 348 P HA 0.114 nan 4.420 nan 0.000 0.272 348 P C 0.115 177.426 177.300 0.019 0.000 1.248 348 P CA 0.174 63.280 63.100 0.011 0.000 0.799 348 P CB 0.228 31.928 31.700 0.001 0.000 0.997 349 N N -1.201 117.508 118.700 0.015 0.000 2.678 349 N HA -0.237 4.503 4.740 0.000 0.000 0.250 349 N C -0.331 175.192 175.510 0.023 0.000 1.136 349 N CA 0.555 53.616 53.050 0.019 0.000 0.757 349 N CB -1.123 37.378 38.487 0.024 0.000 1.135 349 N HN 0.373 nan 8.380 nan 0.000 0.565 350 Q N -2.280 117.531 119.800 0.019 0.000 2.480 350 Q HA -0.218 4.122 4.340 0.000 0.000 0.265 350 Q C -0.877 175.139 176.000 0.027 0.000 1.072 350 Q CA 1.362 57.173 55.803 0.013 0.000 1.018 350 Q CB -1.077 27.661 28.738 0.000 0.000 1.433 350 Q HN 0.594 nan 8.270 nan 0.000 0.513 351 E N 0.848 121.077 120.200 0.049 0.000 2.133 351 E HA 0.380 4.731 4.350 0.000 0.000 0.274 351 E C -2.262 174.386 176.600 0.079 0.000 0.930 351 E CA -1.993 54.461 56.400 0.090 0.000 0.770 351 E CB 1.441 31.198 29.700 0.095 0.000 1.104 351 E HN -0.010 nan 8.360 nan 0.000 0.403 352 P HA 0.197 nan 4.420 nan 0.000 0.272 352 P C 0.004 177.379 177.300 0.125 0.000 1.223 352 P CA -0.011 63.121 63.100 0.055 0.000 0.784 352 P CB 0.586 32.235 31.700 -0.085 0.000 0.923 353 I N -1.512 119.158 120.570 0.167 0.000 3.206 353 I HA 0.653 4.824 4.170 0.000 0.000 0.313 353 I C -0.948 175.325 176.117 0.260 0.000 1.103 353 I CA -1.596 59.822 61.300 0.197 0.000 0.985 353 I CB 2.277 40.375 38.000 0.164 0.000 1.240 353 I HN 0.082 nan 8.210 nan 0.000 0.464 354 I N 2.710 123.401 120.570 0.202 0.000 2.499 354 I HA 0.547 4.717 4.170 0.000 0.000 0.288 354 I C -1.241 174.868 176.117 -0.014 0.000 1.048 354 I CA -0.542 60.803 61.300 0.075 0.000 1.062 354 I CB 2.025 40.018 38.000 -0.011 0.000 1.238 354 I HN 0.795 nan 8.210 nan 0.000 0.426 355 Y N 3.859 123.943 120.300 -0.361 0.000 2.818 355 Y HA 0.373 4.924 4.550 0.000 0.000 0.341 355 Y C -1.355 174.407 175.900 -0.231 0.000 1.283 355 Y CA -1.201 56.669 58.100 -0.384 0.000 1.075 355 Y CB 0.987 39.314 38.460 -0.221 0.000 1.370 355 Y HN 0.496 nan 8.280 nan 0.000 0.448 356 H N 1.394 120.316 119.070 -0.246 0.000 2.761 356 H HA 0.431 4.987 4.556 0.000 0.000 0.284 356 H C 0.473 175.387 175.328 -0.692 0.000 1.105 356 H CA -0.319 55.606 56.048 -0.205 0.000 1.352 356 H CB 0.546 30.380 29.762 0.120 0.000 1.423 356 H HN 1.131 nan 8.280 nan 0.000 0.464 357 G N 3.370 111.555 108.800 -1.025 0.000 2.287 357 G HA2 -0.167 3.794 3.960 0.000 0.000 0.235 357 G HA3 -0.167 3.794 3.960 0.000 0.000 0.235 357 G C -0.595 173.715 174.900 -0.983 0.000 1.258 357 G CA 0.124 44.233 45.100 -1.652 0.000 0.884 357 G HN 0.945 nan 8.290 nan 0.000 0.518 358 Y N -1.102 118.812 120.300 -0.644 0.000 4.490 358 Y HA -0.277 4.274 4.550 0.001 0.000 0.233 358 Y C 1.425 177.056 175.900 -0.447 0.000 1.101 358 Y CA 1.254 59.086 58.100 -0.447 0.000 2.010 358 Y CB -2.547 35.717 38.460 -0.327 0.000 1.622 358 Y HN 1.149 nan 8.280 nan 0.000 0.675 359 T N -5.179 109.156 114.554 -0.365 0.000 2.716 359 T HA 0.723 5.074 4.350 0.000 0.000 0.286 359 T C 0.035 174.492 174.700 -0.405 0.000 1.052 359 T CA -0.519 61.400 62.100 -0.301 0.000 1.024 359 T CB 0.817 69.641 68.868 -0.073 0.000 1.349 359 T HN -0.119 nan 8.240 nan 0.000 0.525 360 F N 1.095 121.066 119.950 0.034 0.000 2.664 360 F HA 0.263 4.790 4.527 0.000 0.000 0.303 360 F C 1.573 177.391 175.800 0.029 0.000 1.092 360 F CA -0.595 57.409 58.000 0.007 0.000 1.305 360 F CB -0.188 38.812 39.000 0.000 0.000 1.054 360 F HN 0.721 nan 8.300 nan 0.000 0.565 361 T N -1.186 113.501 114.554 0.222 0.000 2.908 361 T HA 0.089 4.439 4.350 0.000 0.000 0.301 361 T C 0.658 175.446 174.700 0.146 0.000 1.019 361 T CA -0.445 61.787 62.100 0.220 0.000 1.152 361 T CB 1.036 70.089 68.868 0.309 0.000 0.966 361 T HN 0.222 nan 8.240 nan 0.000 0.540 362 S N 2.549 118.313 115.700 0.107 0.000 2.549 362 S HA 0.103 4.574 4.470 0.000 0.000 0.278 362 S C -0.070 174.556 174.600 0.043 0.000 1.344 362 S CA -0.028 58.198 58.200 0.044 0.000 1.025 362 S CB -0.044 63.190 63.200 0.057 0.000 0.851 362 S HN 0.800 nan 8.310 nan 0.000 0.530 363 K N 1.828 122.210 120.400 -0.031 0.000 2.221 363 K HA 0.770 5.090 4.320 0.000 0.000 0.243 363 K C -0.308 176.309 176.600 0.029 0.000 0.968 363 K CA -0.649 55.627 56.287 -0.018 0.000 0.846 363 K CB 1.528 33.934 32.500 -0.158 0.000 1.141 363 K HN 0.724 nan 8.250 nan 0.000 0.434 364 I N -2.041 118.566 120.570 0.063 0.000 3.102 364 I HA 0.438 4.608 4.170 0.000 0.000 0.310 364 I C -1.292 174.870 176.117 0.075 0.000 1.246 364 I CA -1.341 59.999 61.300 0.067 0.000 0.979 364 I CB 1.440 39.497 38.000 0.096 0.000 1.267 364 I HN 0.335 nan 8.210 nan 0.000 0.451 365 L N 2.572 123.829 121.223 0.056 0.000 2.305 365 L HA 0.265 4.605 4.340 0.000 0.000 0.281 365 L C 0.786 177.695 176.870 0.064 0.000 1.085 365 L CA -0.283 54.594 54.840 0.063 0.000 0.813 365 L CB 1.216 43.289 42.059 0.023 0.000 1.157 365 L HN 0.706 nan 8.230 nan 0.000 0.436 366 F N 3.415 123.341 119.950 -0.040 0.000 2.120 366 F HA -0.325 4.202 4.527 0.000 0.000 0.300 366 F C 2.522 178.226 175.800 -0.160 0.000 1.095 366 F CA 2.165 60.123 58.000 -0.070 0.000 1.249 366 F CB 0.001 38.993 39.000 -0.014 0.000 0.995 366 F HN 0.722 nan 8.300 nan 0.000 0.480 367 C N -0.336 118.915 119.300 -0.081 0.000 2.446 367 C HA -0.139 4.321 4.460 0.000 0.000 0.277 367 C C 2.446 177.303 174.990 -0.223 0.000 1.275 367 C CA 0.852 59.672 59.018 -0.330 0.000 1.727 367 C CB -1.430 25.895 27.740 -0.691 0.000 2.010 367 C HN 0.429 nan 8.230 nan 0.000 0.486 368 D N 1.311 121.626 120.400 -0.143 0.000 2.123 368 D HA -0.101 4.539 4.640 0.000 0.000 0.196 368 D C 2.361 178.588 176.300 -0.122 0.000 0.992 368 D CA 1.426 55.369 54.000 -0.094 0.000 0.833 368 D CB -0.393 40.382 40.800 -0.041 0.000 0.954 368 D HN 0.446 nan 8.370 nan 0.000 0.455 369 V N 0.811 120.612 119.914 -0.187 0.000 2.427 369 V HA -0.186 3.934 4.120 0.000 0.000 0.248 369 V C 2.594 178.461 176.094 -0.379 0.000 1.051 369 V CA 0.971 63.089 62.300 -0.302 0.000 1.048 369 V CB -0.333 31.225 31.823 -0.441 0.000 0.666 369 V HN 0.240 nan 8.190 nan 0.000 0.456 370 L N -0.683 120.302 121.223 -0.397 0.000 2.046 370 L HA -0.205 4.135 4.340 0.000 0.000 0.208 370 L C 2.774 179.533 176.870 -0.185 0.000 1.077 370 L CA 1.716 56.356 54.840 -0.333 0.000 0.747 370 L CB -0.546 41.329 42.059 -0.308 0.000 0.896 370 L HN 0.242 nan 8.230 nan 0.000 0.432 371 R N -0.279 120.139 120.500 -0.136 0.000 2.081 371 R HA -0.149 4.191 4.340 0.000 0.000 0.235 371 R C 2.416 178.699 176.300 -0.027 0.000 1.131 371 R CA 1.507 57.567 56.100 -0.067 0.000 0.960 371 R CB -0.425 29.847 30.300 -0.048 0.000 0.856 371 R HN 0.371 nan 8.270 nan 0.000 0.436 372 A N 0.833 123.637 122.820 -0.026 0.000 1.898 372 A HA -0.109 4.211 4.320 0.000 0.000 0.216 372 A C 2.113 179.750 177.584 0.087 0.000 1.181 372 A CA 1.143 53.224 52.037 0.075 0.000 0.620 372 A CB -0.469 18.555 19.000 0.040 0.000 0.819 372 A HN 0.194 nan 8.150 nan 0.000 0.442 373 I N -0.835 119.694 120.570 -0.067 0.000 2.361 373 I HA -0.247 3.924 4.170 0.000 0.000 0.251 373 I C 2.714 178.784 176.117 -0.079 0.000 1.133 373 I CA 1.543 62.783 61.300 -0.099 0.000 1.413 373 I CB -0.491 37.374 38.000 -0.225 0.000 1.073 373 I HN 0.428 nan 8.210 nan 0.000 0.424 374 R N 1.281 121.740 120.500 -0.068 0.000 2.073 374 R HA -0.197 4.144 4.340 0.000 0.000 0.234 374 R C 1.730 178.000 176.300 -0.050 0.000 1.134 374 R CA 2.079 58.146 56.100 -0.056 0.000 0.952 374 R CB -0.165 30.113 30.300 -0.037 0.000 0.850 374 R HN 0.303 nan 8.270 nan 0.000 0.433 375 D N -0.767 119.610 120.400 -0.037 0.000 2.219 375 D HA -0.150 4.490 4.640 0.000 0.000 0.205 375 D C 0.822 176.939 176.300 -0.304 0.000 0.970 375 D CA 1.302 55.203 54.000 -0.164 0.000 0.851 375 D CB 0.003 40.678 40.800 -0.208 0.000 0.943 375 D HN 0.392 nan 8.370 nan 0.000 0.488 376 Y N -0.363 119.892 120.300 -0.076 0.000 2.500 376 Y HA 0.432 4.982 4.550 0.000 0.000 0.246 376 Y C 1.927 177.734 175.900 -0.155 0.000 1.146 376 Y CA -0.319 57.737 58.100 -0.073 0.000 1.230 376 Y CB 0.176 38.608 38.460 -0.047 0.000 1.214 376 Y HN -0.134 nan 8.280 nan 0.000 0.526 377 A N 0.207 122.911 122.820 -0.192 0.000 1.917 377 A HA -0.203 4.117 4.320 0.000 0.000 0.219 377 A C 1.094 178.279 177.584 -0.665 0.000 1.182 377 A CA 1.976 53.668 52.037 -0.575 0.000 0.633 377 A CB -0.829 17.557 19.000 -1.024 0.000 0.819 377 A HN 0.403 nan 8.150 nan 0.000 0.448 378 F N -1.125 118.849 119.950 0.040 0.000 2.668 378 F HA 0.296 4.823 4.527 0.000 0.000 0.301 378 F C 1.472 177.288 175.800 0.028 0.000 1.106 378 F CA -0.187 57.829 58.000 0.026 0.000 1.289 378 F CB 0.035 39.029 39.000 -0.011 0.000 1.006 378 F HN 0.181 nan 8.300 nan 0.000 0.535 379 K N 1.468 121.951 120.400 0.138 0.000 2.057 379 K HA -0.121 4.200 4.320 0.000 0.000 0.207 379 K C 2.012 178.690 176.600 0.130 0.000 1.049 379 K CA 1.649 58.007 56.287 0.118 0.000 0.931 379 K CB -0.075 32.514 32.500 0.149 0.000 0.714 379 K HN 0.253 nan 8.250 nan 0.000 0.440 380 A N -0.124 122.780 122.820 0.140 0.000 2.195 380 A HA 0.131 4.451 4.320 0.000 0.000 0.210 380 A C 0.523 178.202 177.584 0.159 0.000 1.165 380 A CA 0.461 52.578 52.037 0.135 0.000 0.806 380 A CB 0.194 19.270 19.000 0.126 0.000 0.847 380 A HN 0.286 nan 8.150 nan 0.000 0.482 381 S N -1.432 114.387 115.700 0.198 0.000 2.580 381 S HA 0.420 4.891 4.470 0.000 0.000 0.281 381 S C -2.897 171.861 174.600 0.263 0.000 1.129 381 S CA -0.307 58.034 58.200 0.235 0.000 0.862 381 S CB 1.659 65.046 63.200 0.310 0.000 1.090 381 S HN -0.059 nan 8.310 nan 0.000 0.451 382 P HA 0.161 nan 4.420 nan 0.000 0.251 382 P C -0.125 176.976 177.300 -0.331 0.000 1.223 382 P CA 0.116 63.084 63.100 -0.221 0.000 0.796 382 P CB -0.139 31.310 31.700 -0.419 0.000 1.068 383 Y N 2.523 122.921 120.300 0.163 0.000 2.326 383 Y HA 0.213 4.763 4.550 0.001 0.000 0.333 383 Y C -1.394 174.701 175.900 0.324 0.000 1.240 383 Y CA -2.598 55.576 58.100 0.125 0.000 1.365 383 Y CB -0.870 37.646 38.460 0.093 0.000 1.289 383 Y HN -0.060 nan 8.280 nan 0.000 0.548 384 P HA -0.058 nan 4.420 nan 0.000 0.264 384 P C -0.751 176.797 177.300 0.413 0.000 1.183 384 P CA 0.265 63.577 63.100 0.353 0.000 0.763 384 P CB 0.560 32.354 31.700 0.157 0.000 0.807 385 V N 5.554 125.639 119.914 0.285 0.000 2.398 385 V HA 0.311 4.431 4.120 0.000 0.000 0.286 385 V C 0.606 176.769 176.094 0.114 0.000 1.026 385 V CA -0.558 61.817 62.300 0.125 0.000 0.868 385 V CB 1.083 32.870 31.823 -0.059 0.000 0.982 385 V HN 0.365 nan 8.190 nan 0.000 0.443 386 I N 6.056 126.689 120.570 0.105 0.000 2.321 386 I HA 0.364 4.535 4.170 0.000 0.000 0.291 386 I C -0.351 175.801 176.117 0.060 0.000 0.998 386 I CA -0.386 60.976 61.300 0.103 0.000 1.227 386 I CB 1.281 39.360 38.000 0.131 0.000 1.368 386 I HN 0.312 nan 8.210 nan 0.000 0.466 387 L N 5.731 126.984 121.223 0.051 0.000 2.261 387 L HA 0.246 4.587 4.340 0.000 0.000 0.289 387 L C 0.551 177.454 176.870 0.055 0.000 1.059 387 L CA -0.158 54.699 54.840 0.030 0.000 0.816 387 L CB 1.204 43.265 42.059 0.003 0.000 1.191 387 L HN 0.605 nan 8.230 nan 0.000 0.431 388 S N 5.994 121.731 115.700 0.062 0.000 2.409 388 S HA 0.427 4.897 4.470 0.000 0.000 0.308 388 S C -0.240 174.394 174.600 0.057 0.000 1.080 388 S CA -0.717 57.523 58.200 0.066 0.000 1.081 388 S CB -0.083 63.163 63.200 0.076 0.000 1.009 388 S HN 0.453 nan 8.310 nan 0.000 0.502 389 L N 4.394 125.642 121.223 0.041 0.000 2.305 389 L HA 0.473 4.813 4.340 0.000 0.000 0.281 389 L C 0.730 177.579 176.870 -0.035 0.000 1.085 389 L CA -0.216 54.639 54.840 0.025 0.000 0.813 389 L CB 0.894 42.967 42.059 0.023 0.000 1.157 389 L HN 0.651 nan 8.230 nan 0.000 0.436 390 E N 3.258 123.422 120.200 -0.061 0.000 2.256 390 E HA 0.126 4.476 4.350 0.000 0.000 0.243 390 E C -0.970 175.408 176.600 -0.369 0.000 0.925 390 E CA -0.582 55.715 56.400 -0.171 0.000 0.748 390 E CB 0.882 30.559 29.700 -0.037 0.000 1.206 390 E HN 0.423 nan 8.360 nan 0.000 0.428 391 N N 2.120 120.538 118.700 -0.469 0.000 2.422 391 N HA 0.059 4.800 4.740 0.000 0.000 0.264 391 N C -0.585 174.437 175.510 -0.813 0.000 1.063 391 N CA 0.213 52.957 53.050 -0.511 0.000 0.959 391 N CB 0.436 38.737 38.487 -0.309 0.000 1.087 391 N HN 0.495 nan 8.380 nan 0.000 0.483 392 H N 1.751 120.450 119.070 -0.618 0.000 2.777 392 H HA 0.235 4.791 4.556 0.000 0.000 0.244 392 H C -0.360 174.698 175.328 -0.449 0.000 1.185 392 H CA -0.346 55.259 56.048 -0.738 0.000 0.945 392 H CB 0.007 28.661 29.762 -1.846 0.000 1.994 392 H HN 0.382 nan 8.280 nan 0.000 0.638 393 C N 2.410 121.570 119.300 -0.235 0.000 2.405 393 C HA 0.368 4.829 4.460 0.000 0.000 0.365 393 C C 1.289 176.225 174.990 -0.091 0.000 1.233 393 C CA -0.372 58.567 59.018 -0.131 0.000 2.230 393 C CB 0.921 28.566 27.740 -0.158 0.000 2.443 393 C HN 0.653 nan 8.230 nan 0.000 0.556 394 S N 2.920 118.592 115.700 -0.047 0.000 2.584 394 S HA 0.165 4.636 4.470 0.000 0.000 0.270 394 S C 1.106 175.672 174.600 -0.057 0.000 1.346 394 S CA -0.397 57.781 58.200 -0.036 0.000 1.018 394 S CB 0.256 63.447 63.200 -0.014 0.000 0.899 394 S HN 0.653 nan 8.310 nan 0.000 0.542 395 L N 0.290 121.484 121.223 -0.050 0.000 2.081 395 L HA -0.163 4.178 4.340 0.000 0.000 0.212 395 L C 2.948 179.782 176.870 -0.060 0.000 1.080 395 L CA 2.196 57.003 54.840 -0.056 0.000 0.754 395 L CB -0.812 41.221 42.059 -0.044 0.000 0.893 395 L HN 0.863 nan 8.230 nan 0.000 0.433 396 E N 0.401 120.571 120.200 -0.050 0.000 2.031 396 E HA -0.233 4.117 4.350 0.000 0.000 0.193 396 E C 2.159 178.716 176.600 -0.071 0.000 0.994 396 E CA 1.528 57.896 56.400 -0.053 0.000 0.800 396 E CB -0.142 29.535 29.700 -0.039 0.000 0.752 396 E HN 0.388 nan 8.360 nan 0.000 0.447 397 Q N -0.211 119.547 119.800 -0.070 0.000 2.170 397 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 397 Q C 2.279 178.195 176.000 -0.141 0.000 0.976 397 Q CA 1.474 57.223 55.803 -0.091 0.000 0.858 397 Q CB -0.129 28.571 28.738 -0.064 0.000 0.907 397 Q HN 0.533 nan 8.270 nan 0.000 0.433 398 Q N 0.245 119.965 119.800 -0.132 0.000 2.124 398 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 398 Q C 2.058 177.974 176.000 -0.141 0.000 0.977 398 Q CA 0.910 56.621 55.803 -0.153 0.000 0.850 398 Q CB -0.110 28.552 28.738 -0.126 0.000 0.901 398 Q HN 0.315 nan 8.270 nan 0.000 0.429 399 R N 0.157 120.588 120.500 -0.115 0.000 2.073 399 R HA -0.108 4.233 4.340 0.000 0.000 0.234 399 R C 2.409 178.626 176.300 -0.138 0.000 1.134 399 R CA 1.417 57.454 56.100 -0.105 0.000 0.952 399 R CB -0.589 29.660 30.300 -0.085 0.000 0.850 399 R HN 0.093 nan 8.270 nan 0.000 0.433 400 V N 1.713 121.530 119.914 -0.161 0.000 2.282 400 V HA -0.339 3.781 4.120 0.000 0.000 0.249 400 V C 2.468 178.397 176.094 -0.274 0.000 1.057 400 V CA 1.964 64.122 62.300 -0.237 0.000 1.032 400 V CB -0.472 31.242 31.823 -0.183 0.000 0.645 400 V HN 0.342 nan 8.190 nan 0.000 0.447 401 M N -0.328 119.124 119.600 -0.247 0.000 2.073 401 M HA -0.245 4.236 4.480 0.000 0.000 0.258 401 M C 2.428 178.691 176.300 -0.062 0.000 1.070 401 M CA 2.429 57.545 55.300 -0.307 0.000 1.103 401 M CB -0.688 31.619 32.600 -0.489 0.000 1.321 401 M HN 0.432 nan 8.290 nan 0.000 0.405 402 A N 0.569 123.341 122.820 -0.081 0.000 1.948 402 A HA -0.208 4.112 4.320 0.000 0.000 0.220 402 A C 2.086 179.666 177.584 -0.006 0.000 1.177 402 A CA 1.789 53.812 52.037 -0.023 0.000 0.636 402 A CB -0.693 18.280 19.000 -0.046 0.000 0.815 402 A HN 0.514 nan 8.150 nan 0.000 0.449 403 R N -1.596 118.864 120.500 -0.068 0.000 2.061 403 R HA -0.105 4.236 4.340 0.000 0.000 0.230 403 R C 2.129 178.434 176.300 0.009 0.000 1.140 403 R CA 1.344 57.398 56.100 -0.077 0.000 0.940 403 R CB -0.823 29.370 30.300 -0.178 0.000 0.839 403 R HN 0.573 nan 8.270 nan 0.000 0.429 404 H N 1.304 120.410 119.070 0.061 0.000 2.357 404 H HA -0.120 4.437 4.556 0.001 0.000 0.296 404 H C 2.284 177.679 175.328 0.112 0.000 1.108 404 H CA 1.412 57.526 56.048 0.111 0.000 1.273 404 H CB -0.436 29.457 29.762 0.218 0.000 1.367 404 H HN 0.135 nan 8.280 nan 0.000 0.498 405 L N 0.104 121.487 121.223 0.267 0.000 1.970 405 L HA -0.231 4.109 4.340 0.000 0.000 0.212 405 L C 2.900 179.829 176.870 0.099 0.000 1.071 405 L CA 1.542 56.482 54.840 0.167 0.000 0.751 405 L CB -0.343 41.806 42.059 0.150 0.000 0.889 405 L HN 0.181 nan 8.230 nan 0.000 0.432 406 R N -0.421 120.125 120.500 0.076 0.000 2.073 406 R HA -0.137 4.204 4.340 0.000 0.000 0.234 406 R C 2.394 178.725 176.300 0.052 0.000 1.134 406 R CA 1.338 57.467 56.100 0.050 0.000 0.952 406 R CB -0.534 29.784 30.300 0.030 0.000 0.850 406 R HN 0.390 nan 8.270 nan 0.000 0.433 407 A N 0.999 123.859 122.820 0.067 0.000 1.902 407 A HA -0.147 4.173 4.320 0.000 0.000 0.217 407 A C 2.102 179.724 177.584 0.064 0.000 1.181 407 A CA 1.367 53.444 52.037 0.067 0.000 0.623 407 A CB -0.378 18.677 19.000 0.091 0.000 0.818 407 A HN 0.195 nan 8.150 nan 0.000 0.443 408 I N -0.912 119.703 120.570 0.075 0.000 2.385 408 I HA -0.080 4.091 4.170 0.000 0.000 0.244 408 I C 2.216 178.348 176.117 0.025 0.000 1.089 408 I CA 0.607 61.931 61.300 0.041 0.000 1.410 408 I CB -0.334 37.679 38.000 0.023 0.000 1.117 408 I HN 0.197 nan 8.210 nan 0.000 0.429 409 L N 0.618 121.858 121.223 0.029 0.000 2.141 409 L HA 0.018 4.358 4.340 0.000 0.000 0.209 409 L C 1.859 178.752 176.870 0.038 0.000 1.094 409 L CA 0.882 55.738 54.840 0.028 0.000 0.763 409 L CB -1.291 40.786 42.059 0.030 0.000 0.908 409 L HN 0.544 nan 8.230 nan 0.000 0.437 410 G N 1.056 109.879 108.800 0.037 0.000 2.629 410 G HA2 -0.338 3.622 3.960 0.000 0.000 0.313 410 G HA3 -0.338 3.622 3.960 0.000 0.000 0.313 410 G C -1.359 173.562 174.900 0.034 0.000 1.217 410 G CA 0.405 45.524 45.100 0.032 0.000 0.994 410 G HN 0.280 nan 8.290 nan 0.000 0.549 411 P HA 0.179 nan 4.420 nan 0.000 0.236 411 P C 1.963 179.286 177.300 0.037 0.000 1.177 411 P CA 1.078 64.193 63.100 0.026 0.000 0.773 411 P CB -0.008 31.700 31.700 0.014 0.000 0.878 412 I N -0.706 119.900 120.570 0.060 0.000 2.353 412 I HA -0.113 4.058 4.170 0.000 0.000 0.248 412 I C 1.305 177.483 176.117 0.103 0.000 1.119 412 I CA 0.083 61.444 61.300 0.101 0.000 1.417 412 I CB -0.410 37.688 38.000 0.162 0.000 1.078 412 I HN -0.050 nan 8.210 nan 0.000 0.421 413 L N 2.151 123.420 121.223 0.078 0.000 2.513 413 L HA 0.094 4.434 4.340 0.000 0.000 0.272 413 L C -0.297 176.614 176.870 0.068 0.000 1.187 413 L CA 0.274 55.157 54.840 0.072 0.000 0.895 413 L CB 0.393 42.485 42.059 0.055 0.000 1.147 413 L HN 0.041 nan 8.230 nan 0.000 0.483 414 L N 5.750 127.022 121.223 0.083 0.000 2.268 414 L HA 0.380 4.720 4.340 0.000 0.000 0.289 414 L C -0.035 176.873 176.870 0.064 0.000 1.064 414 L CA 0.209 55.100 54.840 0.085 0.000 0.824 414 L CB 0.328 42.465 42.059 0.130 0.000 1.202 414 L HN 0.826 nan 8.230 nan 0.000 0.433 415 D N 3.121 123.544 120.400 0.040 0.000 2.501 415 D HA 0.105 4.745 4.640 0.000 0.000 0.224 415 D C -0.206 176.090 176.300 -0.006 0.000 1.202 415 D CA -0.136 53.872 54.000 0.014 0.000 0.829 415 D CB 0.266 41.073 40.800 0.011 0.000 1.023 415 D HN 0.568 nan 8.370 nan 0.000 0.499 416 Q N 0.533 120.334 119.800 0.001 0.000 2.403 416 Q HA 0.331 4.671 4.340 0.000 0.000 0.267 416 Q C -3.016 172.985 176.000 0.001 0.000 0.991 416 Q CA -1.526 54.266 55.803 -0.019 0.000 0.906 416 Q CB 2.338 31.072 28.738 -0.006 0.000 1.422 416 Q HN -0.203 nan 8.270 nan 0.000 0.400 417 P HA -0.052 nan 4.420 nan 0.000 0.269 417 P C -0.745 176.628 177.300 0.122 0.000 1.200 417 P CA 0.336 63.430 63.100 -0.010 0.000 0.779 417 P CB 0.463 32.129 31.700 -0.057 0.000 0.841 418 L N 0.655 122.030 121.223 0.254 0.000 2.344 418 L HA 0.361 4.701 4.340 0.000 0.000 0.272 418 L C 0.822 177.751 176.870 0.098 0.000 1.035 418 L CA -0.873 54.061 54.840 0.156 0.000 0.807 418 L CB 0.626 42.762 42.059 0.128 0.000 1.237 418 L HN 0.282 nan 8.230 nan 0.000 0.442 419 D N 0.770 121.201 120.400 0.052 0.000 2.383 419 D HA 0.350 4.990 4.640 0.000 0.000 0.252 419 D C 0.867 177.180 176.300 0.022 0.000 1.166 419 D CA 1.412 55.431 54.000 0.032 0.000 0.879 419 D CB 1.319 42.128 40.800 0.016 0.000 1.164 419 D HN 0.707 nan 8.370 nan 0.000 0.462 420 G N 2.451 111.264 108.800 0.022 0.000 2.345 420 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 420 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 420 G C 0.207 175.107 174.900 0.001 0.000 1.058 420 G CA 0.095 45.198 45.100 0.005 0.000 0.632 420 G HN 0.608 nan 8.290 nan 0.000 0.508 421 V N 2.610 122.533 119.914 0.016 0.000 2.470 421 V HA 0.553 4.673 4.120 0.000 0.000 0.276 421 V C 1.252 177.382 176.094 0.059 0.000 1.040 421 V CA 1.433 63.731 62.300 -0.003 0.000 1.008 421 V CB 0.671 32.498 31.823 0.007 0.000 0.990 421 V HN 1.075 nan 8.190 nan 0.000 0.477 422 T N -0.543 114.011 114.554 -0.000 0.000 3.417 422 T HA -0.042 4.308 4.350 0.000 0.000 0.279 422 T C 1.306 176.058 174.700 0.087 0.000 0.918 422 T CA 0.672 62.826 62.100 0.090 0.000 1.005 422 T CB 0.178 69.093 68.868 0.079 0.000 1.212 422 T HN 0.442 nan 8.240 nan 0.000 0.510 423 T N 2.051 116.568 114.554 -0.062 0.000 3.051 423 T HA 0.441 4.792 4.350 0.000 0.000 0.255 423 T C 0.505 175.007 174.700 -0.331 0.000 1.085 423 T CA 0.459 62.539 62.100 -0.032 0.000 1.109 423 T CB 0.041 68.901 68.868 -0.013 0.000 0.921 423 T HN 0.452 nan 8.240 nan 0.000 0.488 424 S N -0.079 115.182 115.700 -0.732 0.000 2.794 424 S HA 0.604 5.074 4.470 0.000 0.000 0.299 424 S C -1.525 172.464 174.600 -1.018 0.000 1.179 424 S CA -0.854 56.830 58.200 -0.860 0.000 0.838 424 S CB 1.261 64.250 63.200 -0.351 0.000 1.206 424 S HN -0.037 nan 8.310 nan 0.000 0.523 425 L N 3.108 124.021 121.223 -0.515 0.000 2.417 425 L HA 0.465 4.805 4.340 0.000 0.000 0.268 425 L C -2.176 174.495 176.870 -0.332 0.000 1.158 425 L CA -1.727 52.943 54.840 -0.284 0.000 0.819 425 L CB -0.349 41.708 42.059 -0.003 0.000 1.112 425 L HN 0.371 nan 8.230 nan 0.000 0.458 426 P HA 0.104 nan 4.420 nan 0.000 0.270 426 P C -0.721 176.429 177.300 -0.249 0.000 1.223 426 P CA -0.343 62.533 63.100 -0.373 0.000 0.785 426 P CB 0.359 31.756 31.700 -0.505 0.000 0.923 427 S N 0.721 116.297 115.700 -0.207 0.000 2.672 427 S HA 0.390 4.860 4.470 0.000 0.000 0.276 427 S C -1.878 172.549 174.600 -0.289 0.000 1.207 427 S CA -1.334 56.746 58.200 -0.199 0.000 1.002 427 S CB 0.507 63.623 63.200 -0.139 0.000 0.998 427 S HN 0.183 nan 8.310 nan 0.000 0.542 428 P HA -0.088 nan 4.420 nan 0.000 0.216 428 P C 1.425 178.651 177.300 -0.124 0.000 1.150 428 P CA 1.079 63.837 63.100 -0.571 0.000 0.837 428 P CB 0.076 31.097 31.700 -1.131 0.000 0.786 429 E N -0.110 120.038 120.200 -0.088 0.000 2.031 429 E HA -0.202 4.148 4.350 0.000 0.000 0.193 429 E C 2.069 178.627 176.600 -0.069 0.000 0.994 429 E CA 1.319 57.721 56.400 0.004 0.000 0.800 429 E CB -0.648 29.045 29.700 -0.012 0.000 0.752 429 E HN 0.423 nan 8.360 nan 0.000 0.447 430 Q N 0.011 119.753 119.800 -0.097 0.000 2.234 430 Q HA -0.084 4.257 4.340 0.000 0.000 0.206 430 Q C 1.929 177.873 176.000 -0.093 0.000 0.980 430 Q CA 0.796 56.542 55.803 -0.095 0.000 0.869 430 Q CB -0.058 28.614 28.738 -0.109 0.000 0.912 430 Q HN 0.209 nan 8.270 nan 0.000 0.436 431 L N 0.379 121.537 121.223 -0.109 0.000 2.653 431 L HA 0.105 4.445 4.340 0.000 0.000 0.231 431 L C 0.306 177.129 176.870 -0.080 0.000 1.153 431 L CA -0.208 54.585 54.840 -0.078 0.000 0.933 431 L CB 0.148 42.159 42.059 -0.079 0.000 1.175 431 L HN -0.017 nan 8.230 nan 0.000 0.473 432 K N 0.708 121.025 120.400 -0.138 0.000 2.527 432 K HA 0.035 4.355 4.320 0.000 0.000 0.278 432 K C 1.250 177.661 176.600 -0.316 0.000 0.981 432 K CA 0.946 57.076 56.287 -0.261 0.000 1.009 432 K CB 0.345 32.648 32.500 -0.330 0.000 0.895 432 K HN 0.291 nan 8.250 nan 0.000 0.493 433 G N 2.076 110.529 108.800 -0.578 0.000 2.180 433 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 433 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 433 G C -0.071 174.593 174.900 -0.393 0.000 0.989 433 G CA 0.527 45.022 45.100 -1.009 0.000 0.692 433 G HN 0.408 nan 8.290 nan 0.000 0.526 434 K N -0.238 120.151 120.400 -0.018 0.000 2.156 434 K HA 0.736 5.056 4.320 0.000 0.000 0.250 434 K C 0.282 177.075 176.600 0.321 0.000 0.955 434 K CA -0.987 55.396 56.287 0.160 0.000 0.855 434 K CB 1.492 34.041 32.500 0.081 0.000 1.101 434 K HN 0.203 nan 8.250 nan 0.000 0.434 435 I N 4.156 124.863 120.570 0.229 0.000 2.382 435 I HA 0.259 4.429 4.170 0.000 0.000 0.285 435 I C -0.106 176.088 176.117 0.129 0.000 1.007 435 I CA -0.659 60.738 61.300 0.162 0.000 1.142 435 I CB 0.855 38.913 38.000 0.096 0.000 1.289 435 I HN 0.181 nan 8.210 nan 0.000 0.453 436 L N 6.015 127.321 121.223 0.139 0.000 2.387 436 L HA 0.596 4.936 4.340 0.000 0.000 0.266 436 L C -0.366 176.572 176.870 0.114 0.000 1.059 436 L CA -0.907 54.020 54.840 0.145 0.000 0.801 436 L CB 1.138 43.311 42.059 0.191 0.000 1.223 436 L HN 0.405 nan 8.230 nan 0.000 0.456 437 L N 1.790 123.076 121.223 0.106 0.000 2.334 437 L HA 0.515 4.855 4.340 0.000 0.000 0.276 437 L C -0.227 176.698 176.870 0.091 0.000 1.014 437 L CA -0.541 54.349 54.840 0.083 0.000 0.815 437 L CB 2.023 44.120 42.059 0.062 0.000 1.268 437 L HN 0.603 nan 8.230 nan 0.000 0.428 438 K N 1.852 122.300 120.400 0.080 0.000 2.345 438 K HA 0.773 5.094 4.320 0.000 0.000 0.255 438 K C -0.683 175.944 176.600 0.046 0.000 0.934 438 K CA -0.307 56.029 56.287 0.082 0.000 0.801 438 K CB 2.267 34.827 32.500 0.099 0.000 1.137 438 K HN 0.817 nan 8.250 nan 0.000 0.424 439 G N 2.432 111.250 108.800 0.030 0.000 2.325 439 G HA2 0.145 4.106 3.960 0.000 0.000 0.295 439 G HA3 0.145 4.106 3.960 0.000 0.000 0.295 439 G C -1.698 173.186 174.900 -0.027 0.000 1.274 439 G CA -0.879 44.214 45.100 -0.011 0.000 0.857 439 G HN 0.438 nan 8.290 nan 0.000 0.499 440 K N 0.560 120.924 120.400 -0.061 0.000 2.205 440 K HA 0.468 4.788 4.320 0.000 0.000 0.279 440 K C -0.467 176.101 176.600 -0.054 0.000 1.027 440 K CA -0.367 55.877 56.287 -0.071 0.000 0.932 440 K CB 2.002 34.441 32.500 -0.102 0.000 1.032 440 K HN 0.392 nan 8.250 nan 0.000 0.466 441 K N 3.130 123.505 120.400 -0.042 0.000 2.316 441 K HA 0.310 4.631 4.320 0.000 0.000 0.251 441 K C -0.466 176.112 176.600 -0.036 0.000 0.934 441 K CA -0.727 55.539 56.287 -0.036 0.000 0.802 441 K CB 1.144 33.631 32.500 -0.022 0.000 1.171 441 K HN 0.471 nan 8.250 nan 0.000 0.426 442 L N 2.893 124.094 121.223 -0.038 0.000 2.559 442 L HA 0.011 4.351 4.340 0.000 0.000 0.274 442 L C 1.119 177.973 176.870 -0.026 0.000 1.205 442 L CA 0.030 54.849 54.840 -0.033 0.000 0.907 442 L CB 0.081 42.119 42.059 -0.035 0.000 1.153 442 L HN 0.805 nan 8.230 nan 0.000 0.490 443 G N 2.896 111.684 108.800 -0.020 0.000 2.257 443 G HA2 0.261 4.221 3.960 0.000 0.000 0.235 443 G HA3 0.261 4.221 3.960 0.000 0.000 0.235 443 G C 0.498 175.390 174.900 -0.013 0.000 1.225 443 G CA 0.169 45.261 45.100 -0.013 0.000 0.878 443 G HN 0.845 nan 8.290 nan 0.000 0.505 444 G N 0.676 109.471 108.800 -0.007 0.000 3.039 444 G HA2 0.535 4.495 3.960 0.000 0.000 0.159 444 G HA3 0.535 4.495 3.960 0.000 0.000 0.159 444 G C 0.503 175.401 174.900 -0.003 0.000 1.284 444 G CA -1.094 44.001 45.100 -0.009 0.000 0.996 444 G HN 0.652 nan 8.290 nan 0.000 0.592 485 K N 1.763 122.150 120.400 -0.023 0.000 2.515 485 K HA 0.076 4.396 4.320 0.000 0.000 0.196 485 K C 1.437 178.023 176.600 -0.025 0.000 1.038 485 K CA 0.982 57.254 56.287 -0.025 0.000 0.967 485 K CB -0.038 32.449 32.500 -0.022 0.000 0.780 485 K HN 0.248 nan 8.250 nan 0.000 0.483 486 L N -0.249 120.961 121.223 -0.021 0.000 2.640 486 L HA 0.236 4.576 4.340 0.000 0.000 0.230 486 L C 1.426 178.282 176.870 -0.023 0.000 1.123 486 L CA 0.053 54.882 54.840 -0.019 0.000 0.900 486 L CB 0.191 42.243 42.059 -0.013 0.000 1.146 486 L HN -0.003 nan 8.230 nan 0.000 0.484 487 K N -0.314 120.068 120.400 -0.030 0.000 2.443 487 K HA 0.376 4.696 4.320 0.000 0.000 0.200 487 K C 0.186 176.752 176.600 -0.057 0.000 1.278 487 K CA 0.156 56.419 56.287 -0.040 0.000 0.925 487 K CB 0.921 33.399 32.500 -0.037 0.000 1.225 487 K HN -0.026 nan 8.250 nan 0.000 0.514 488 L N 2.281 123.472 121.223 -0.054 0.000 2.346 488 L HA 0.420 4.760 4.340 0.000 0.000 0.276 488 L C -0.722 176.115 176.870 -0.055 0.000 1.006 488 L CA -1.302 53.501 54.840 -0.062 0.000 0.817 488 L CB 2.009 44.033 42.059 -0.058 0.000 1.272 488 L HN -0.150 nan 8.230 nan 0.000 0.421 489 V N 1.255 121.133 119.914 -0.060 0.000 2.481 489 V HA 0.333 4.453 4.120 0.000 0.000 0.286 489 V C -1.825 174.239 176.094 -0.051 0.000 1.042 489 V CA -1.497 60.771 62.300 -0.054 0.000 0.928 489 V CB 0.914 32.701 31.823 -0.060 0.000 0.986 489 V HN 0.612 nan 8.190 nan 0.000 0.462 490 P HA -0.097 nan 4.420 nan 0.000 0.218 490 P C 1.324 178.599 177.300 -0.042 0.000 1.149 490 P CA 1.050 64.125 63.100 -0.042 0.000 0.817 490 P CB 0.407 32.084 31.700 -0.037 0.000 0.785 491 E N -0.593 119.581 120.200 -0.043 0.000 2.086 491 E HA -0.191 4.159 4.350 0.000 0.000 0.200 491 E C 1.966 178.543 176.600 -0.038 0.000 1.012 491 E CA 1.167 57.542 56.400 -0.041 0.000 0.812 491 E CB -1.019 28.652 29.700 -0.048 0.000 0.743 491 E HN 0.159 nan 8.360 nan 0.000 0.453 492 L N -0.487 120.709 121.223 -0.046 0.000 2.084 492 L HA -0.038 4.302 4.340 0.000 0.000 0.202 492 L C 2.332 179.180 176.870 -0.037 0.000 1.074 492 L CA 1.410 56.225 54.840 -0.041 0.000 0.757 492 L CB -0.619 41.404 42.059 -0.061 0.000 0.918 492 L HN 0.081 nan 8.230 nan 0.000 0.444 493 S N -0.697 114.976 115.700 -0.045 0.000 2.400 493 S HA -0.225 4.245 4.470 0.000 0.000 0.232 493 S C 1.655 176.229 174.600 -0.044 0.000 1.025 493 S CA 1.705 59.878 58.200 -0.044 0.000 0.993 493 S CB -0.435 62.737 63.200 -0.047 0.000 0.808 493 S HN 0.471 nan 8.310 nan 0.000 0.478 494 D N 0.756 121.130 120.400 -0.043 0.000 2.264 494 D HA -0.003 4.637 4.640 0.000 0.000 0.208 494 D C 1.625 177.898 176.300 -0.045 0.000 0.966 494 D CA 0.844 54.815 54.000 -0.047 0.000 0.864 494 D CB -0.222 40.553 40.800 -0.041 0.000 0.933 494 D HN 0.515 nan 8.370 nan 0.000 0.499 495 M N -0.185 119.397 119.600 -0.031 0.000 2.558 495 M HA 0.019 4.499 4.480 0.000 0.000 0.255 495 M C 0.018 176.310 176.300 -0.014 0.000 1.113 495 M CA 0.140 55.430 55.300 -0.016 0.000 1.097 495 M CB 0.484 33.086 32.600 0.003 0.000 1.426 495 M HN -0.169 nan 8.290 nan 0.000 0.488 496 I N 0.986 121.540 120.570 -0.025 0.000 2.322 496 I HA 0.019 4.190 4.170 0.000 0.000 0.292 496 I C 0.755 176.832 176.117 -0.066 0.000 1.060 496 I CA 0.139 61.430 61.300 -0.016 0.000 1.309 496 I CB 0.435 38.429 38.000 -0.008 0.000 1.415 496 I HN 0.096 nan 8.210 nan 0.000 0.492 497 I N 5.097 125.613 120.570 -0.090 0.000 2.962 497 I HA -0.016 4.154 4.170 0.000 0.000 0.246 497 I C 1.270 177.185 176.117 -0.337 0.000 1.091 497 I CA 1.136 62.260 61.300 -0.294 0.000 1.469 497 I CB -0.940 36.807 38.000 -0.421 0.000 1.324 497 I HN 0.440 nan 8.210 nan 0.000 0.461 498 Y N 0.335 120.712 120.300 0.127 0.000 2.449 498 Y HA 0.222 4.772 4.550 0.000 0.000 0.254 498 Y C 0.827 176.872 175.900 0.241 0.000 1.140 498 Y CA -0.394 57.843 58.100 0.228 0.000 1.272 498 Y CB 0.184 38.788 38.460 0.239 0.000 1.114 498 Y HN 0.091 nan 8.280 nan 0.000 0.525 499 C N 1.720 121.185 119.300 0.276 0.000 3.003 499 C HA 0.284 4.744 4.460 0.000 0.000 0.241 499 C C 0.108 175.189 174.990 0.151 0.000 1.224 499 C CA -1.463 57.689 59.018 0.224 0.000 1.560 499 C CB -0.905 26.957 27.740 0.203 0.000 1.768 499 C HN 0.139 nan 8.230 nan 0.000 0.440 500 K N 1.768 122.261 120.400 0.155 0.000 2.285 500 K HA 0.267 4.587 4.320 0.000 0.000 0.286 500 K C 0.286 176.923 176.600 0.061 0.000 1.072 500 K CA 0.228 56.572 56.287 0.095 0.000 0.913 500 K CB 0.722 33.296 32.500 0.122 0.000 1.067 500 K HN 0.545 nan 8.250 nan 0.000 0.479 501 S N 3.791 119.504 115.700 0.020 0.000 2.498 501 S HA 0.179 4.650 4.470 0.000 0.000 0.281 501 S C -0.231 174.322 174.600 -0.079 0.000 1.265 501 S CA -0.697 57.494 58.200 -0.015 0.000 1.071 501 S CB -0.077 63.097 63.200 -0.044 0.000 0.894 501 S HN 0.434 nan 8.310 nan 0.000 0.491 502 V N 3.877 123.747 119.914 -0.073 0.000 3.126 502 V HA 0.647 4.767 4.120 0.000 0.000 0.314 502 V C -0.837 175.179 176.094 -0.130 0.000 1.138 502 V CA -1.038 61.191 62.300 -0.118 0.000 1.034 502 V CB 1.605 33.415 31.823 -0.021 0.000 1.075 502 V HN 0.846 nan 8.190 nan 0.000 0.442 503 H N 1.861 120.930 119.070 -0.001 0.000 2.580 503 H HA 0.384 4.940 4.556 0.000 0.000 0.322 503 H C -0.446 174.887 175.328 0.008 0.000 1.082 503 H CA -0.545 55.496 56.048 -0.012 0.000 1.383 503 H CB 1.288 31.038 29.762 -0.021 0.000 1.450 503 H HN 0.768 nan 8.280 nan 0.000 0.505 504 F N 2.882 122.800 119.950 -0.054 0.000 2.602 504 F HA 0.071 4.599 4.527 0.000 0.000 0.385 504 F C 1.103 176.887 175.800 -0.026 0.000 1.063 504 F CA 0.182 58.133 58.000 -0.081 0.000 1.233 504 F CB 0.422 39.290 39.000 -0.220 0.000 1.067 504 F HN 0.608 nan 8.300 nan 0.000 0.564 505 G N 3.541 111.948 108.800 -0.655 0.000 2.572 505 G HA2 0.449 4.410 3.960 0.000 0.000 0.214 505 G HA3 0.449 4.410 3.960 0.000 0.000 0.214 505 G C 0.405 174.611 174.900 -1.158 0.000 1.246 505 G CA 0.486 45.206 45.100 -0.634 0.000 0.835 505 G HN 1.217 nan 8.290 nan 0.000 0.551 506 G N -1.858 106.142 108.800 -1.332 0.000 2.342 506 G HA2 0.414 4.374 3.960 0.000 0.000 0.297 506 G HA3 0.414 4.374 3.960 0.000 0.000 0.297 506 G C -1.759 172.968 174.900 -0.289 0.000 1.313 506 G CA -0.928 43.517 45.100 -1.092 0.000 0.830 506 G HN 0.079 nan 8.290 nan 0.000 0.506 507 F N 1.403 121.447 119.950 0.156 0.000 2.390 507 F HA 0.535 5.062 4.527 0.000 0.000 0.361 507 F C 1.128 176.982 175.800 0.089 0.000 1.124 507 F CA -1.203 56.931 58.000 0.224 0.000 1.149 507 F CB 1.743 40.868 39.000 0.207 0.000 1.160 507 F HN 0.136 nan 8.300 nan 0.000 0.501 508 S N 1.533 117.378 115.700 0.240 0.000 2.945 508 S HA 0.011 4.481 4.470 0.000 0.000 0.227 508 S C 1.612 176.270 174.600 0.096 0.000 1.353 508 S CA -0.012 58.255 58.200 0.111 0.000 1.236 508 S CB 0.020 63.250 63.200 0.049 0.000 1.069 508 S HN 0.704 nan 8.310 nan 0.000 0.509 509 S N 2.713 118.483 115.700 0.116 0.000 2.362 509 S HA 0.073 4.543 4.470 0.000 0.000 0.221 509 S C -1.835 172.803 174.600 0.063 0.000 1.032 509 S CA 0.282 58.532 58.200 0.084 0.000 0.973 509 S CB -0.626 62.626 63.200 0.088 0.000 0.849 509 S HN 0.301 nan 8.310 nan 0.000 0.465 510 P HA 0.314 nan 4.420 nan 0.000 0.258 510 P C 0.250 177.571 177.300 0.034 0.000 1.563 510 P CA 0.823 63.949 63.100 0.044 0.000 1.241 510 P CB -0.236 31.489 31.700 0.042 0.000 1.811 511 G N 1.540 110.359 108.800 0.033 0.000 2.250 511 G HA2 0.076 4.036 3.960 0.000 0.000 0.252 511 G HA3 0.076 4.036 3.960 0.000 0.000 0.252 511 G C -0.136 174.783 174.900 0.031 0.000 1.325 511 G CA 0.049 45.164 45.100 0.026 0.000 1.091 511 G HN 0.415 nan 8.290 nan 0.000 0.476 512 T N -3.264 111.306 114.554 0.026 0.000 3.732 512 T HA 0.593 4.944 4.350 0.000 0.000 0.317 512 T C 0.126 174.840 174.700 0.023 0.000 0.896 512 T CA 1.254 63.372 62.100 0.029 0.000 0.976 512 T CB -0.419 68.467 68.868 0.030 0.000 1.195 512 T HN 2.238 nan 8.240 nan 0.000 0.594 513 S N -0.431 115.277 115.700 0.014 0.000 2.775 513 S HA 0.784 5.254 4.470 0.000 0.000 0.277 513 S C 0.439 175.032 174.600 -0.011 0.000 1.156 513 S CA 0.014 58.215 58.200 0.001 0.000 1.081 513 S CB 1.320 64.519 63.200 -0.001 0.000 1.054 513 S HN 0.554 nan 8.310 nan 0.000 0.482 514 G N 2.663 111.450 108.800 -0.022 0.000 2.449 514 G HA2 0.410 4.370 3.960 0.000 0.000 0.192 514 G HA3 0.410 4.370 3.960 0.000 0.000 0.192 514 G C -0.519 174.349 174.900 -0.052 0.000 1.776 514 G CA -0.251 44.832 45.100 -0.028 0.000 0.699 514 G HN 0.652 nan 8.290 nan 0.000 0.745 515 Q N 0.148 119.908 119.800 -0.066 0.000 2.306 515 Q HA 0.666 5.007 4.340 0.000 0.000 0.265 515 Q C -0.441 175.441 176.000 -0.195 0.000 1.022 515 Q CA -0.836 54.905 55.803 -0.103 0.000 0.853 515 Q CB 2.472 31.205 28.738 -0.008 0.000 1.327 515 Q HN 0.543 nan 8.270 nan 0.000 0.449 516 A N 1.187 123.765 122.820 -0.403 0.000 2.366 516 A HA 0.189 4.509 4.320 0.000 0.000 0.249 516 A C 0.517 177.771 177.584 -0.550 0.000 1.084 516 A CA -0.195 51.414 52.037 -0.712 0.000 0.794 516 A CB -0.119 17.810 19.000 -1.785 0.000 1.034 516 A HN 0.866 nan 8.150 nan 0.000 0.491 517 F N -0.070 119.759 119.950 -0.200 0.000 2.307 517 F HA -0.182 4.345 4.527 0.000 0.000 0.301 517 F C 1.214 177.061 175.800 0.079 0.000 1.076 517 F CA 1.289 59.295 58.000 0.009 0.000 1.383 517 F CB -1.197 37.877 39.000 0.124 0.000 1.055 517 F HN 0.579 nan 8.300 nan 0.000 0.526 518 Y N -0.099 120.029 120.300 -0.286 0.000 2.532 518 Y HA 0.520 5.070 4.550 0.000 0.000 0.283 518 Y C -0.497 175.409 175.900 0.011 0.000 1.181 518 Y CA -1.441 56.646 58.100 -0.021 0.000 1.256 518 Y CB -1.266 37.062 38.460 -0.220 0.000 1.112 518 Y HN 0.134 nan 8.280 nan 0.000 0.521 519 E N 2.245 122.319 120.200 -0.211 0.000 2.158 519 E HA 0.378 4.728 4.350 0.000 0.000 0.271 519 E C -1.242 175.418 176.600 0.100 0.000 0.911 519 E CA -0.746 55.615 56.400 -0.065 0.000 0.767 519 E CB 2.011 31.598 29.700 -0.188 0.000 1.120 519 E HN 0.356 nan 8.360 nan 0.000 0.405 520 M N 2.908 122.596 119.600 0.147 0.000 2.125 520 M HA 0.529 5.009 4.480 0.000 0.000 0.321 520 M C -1.321 175.090 176.300 0.184 0.000 0.983 520 M CA -0.487 54.941 55.300 0.214 0.000 0.934 520 M CB 1.101 33.832 32.600 0.219 0.000 1.542 520 M HN 0.619 nan 8.290 nan 0.000 0.424 521 A N 3.564 126.533 122.820 0.248 0.000 2.304 521 A HA 0.762 5.082 4.320 0.000 0.000 0.301 521 A C -0.566 177.049 177.584 0.051 0.000 1.132 521 A CA -0.500 51.597 52.037 0.099 0.000 0.819 521 A CB 0.837 19.901 19.000 0.107 0.000 1.094 521 A HN 0.806 nan 8.150 nan 0.000 0.492 522 S N 0.145 115.780 115.700 -0.109 0.000 2.549 522 S HA 0.807 5.278 4.470 0.000 0.000 0.297 522 S C -1.157 173.301 174.600 -0.237 0.000 1.115 522 S CA -0.120 58.125 58.200 0.075 0.000 1.059 522 S CB 0.591 63.956 63.200 0.275 0.000 1.046 522 S HN 0.449 nan 8.310 nan 0.000 0.506 523 F N 0.935 120.913 119.950 0.047 0.000 2.578 523 F HA 0.469 4.996 4.527 0.000 0.000 0.311 523 F C 0.657 176.066 175.800 -0.653 0.000 1.094 523 F CA -0.933 56.970 58.000 -0.161 0.000 0.923 523 F CB 1.543 40.480 39.000 -0.106 0.000 1.230 523 F HN 0.563 nan 8.300 nan 0.000 0.450 524 S N 0.360 115.734 115.700 -0.543 0.000 2.614 524 S HA 0.151 4.622 4.470 0.000 0.000 0.265 524 S C 1.205 175.497 174.600 -0.513 0.000 1.303 524 S CA -0.087 57.569 58.200 -0.907 0.000 1.000 524 S CB 1.228 64.208 63.200 -0.367 0.000 0.935 524 S HN 0.903 nan 8.310 nan 0.000 0.551 525 E N 1.584 121.419 120.200 -0.608 0.000 2.097 525 E HA -0.237 4.113 4.350 0.000 0.000 0.196 525 E C 1.609 178.031 176.600 -0.297 0.000 1.000 525 E CA 1.920 57.964 56.400 -0.593 0.000 0.804 525 E CB -0.535 28.692 29.700 -0.787 0.000 0.740 525 E HN 0.762 nan 8.360 nan 0.000 0.454 526 S N 0.966 116.553 115.700 -0.189 0.000 2.338 526 S HA -0.180 4.290 4.470 0.000 0.000 0.218 526 S C 2.063 176.632 174.600 -0.051 0.000 1.032 526 S CA 1.130 59.288 58.200 -0.069 0.000 0.999 526 S CB -0.560 62.637 63.200 -0.005 0.000 0.905 526 S HN 0.287 nan 8.310 nan 0.000 0.439 527 R N 1.662 122.139 120.500 -0.039 0.000 2.105 527 R HA -0.106 4.234 4.340 0.000 0.000 0.239 527 R C 2.417 178.726 176.300 0.014 0.000 1.135 527 R CA 1.311 57.420 56.100 0.016 0.000 0.967 527 R CB -0.633 29.712 30.300 0.075 0.000 0.861 527 R HN 0.452 nan 8.270 nan 0.000 0.442 528 A N 1.110 123.917 122.820 -0.022 0.000 1.877 528 A HA -0.147 4.173 4.320 0.000 0.000 0.216 528 A C 2.202 179.780 177.584 -0.010 0.000 1.186 528 A CA 1.297 53.313 52.037 -0.035 0.000 0.620 528 A CB -0.589 18.324 19.000 -0.145 0.000 0.822 528 A HN 0.342 nan 8.150 nan 0.000 0.443 529 L N -1.321 119.868 121.223 -0.057 0.000 2.079 529 L HA -0.199 4.141 4.340 0.000 0.000 0.210 529 L C 2.854 179.722 176.870 -0.003 0.000 1.081 529 L CA 1.669 56.487 54.840 -0.036 0.000 0.752 529 L CB -0.523 41.510 42.059 -0.044 0.000 0.896 529 L HN 0.424 nan 8.230 nan 0.000 0.433 530 R N 0.447 120.947 120.500 0.000 0.000 2.062 530 R HA -0.134 4.206 4.340 0.000 0.000 0.231 530 R C 2.392 178.704 176.300 0.020 0.000 1.136 530 R CA 1.293 57.398 56.100 0.007 0.000 0.948 530 R CB -0.257 30.046 30.300 0.005 0.000 0.845 530 R HN 0.288 nan 8.270 nan 0.000 0.430 531 L N 0.691 121.924 121.223 0.016 0.000 2.081 531 L HA -0.232 4.108 4.340 0.000 0.000 0.212 531 L C 2.345 179.297 176.870 0.137 0.000 1.080 531 L CA 1.213 56.065 54.840 0.020 0.000 0.754 531 L CB -0.332 41.605 42.059 -0.204 0.000 0.893 531 L HN 0.272 nan 8.230 nan 0.000 0.433 532 L N -1.017 120.301 121.223 0.158 0.000 2.179 532 L HA -0.160 4.180 4.340 0.000 0.000 0.208 532 L C 2.628 179.517 176.870 0.032 0.000 1.096 532 L CA 0.526 55.435 54.840 0.115 0.000 0.779 532 L CB -0.277 41.795 42.059 0.023 0.000 0.922 532 L HN 0.267 nan 8.230 nan 0.000 0.443 533 Q N 0.879 120.692 119.800 0.022 0.000 2.046 533 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 533 Q C 1.859 177.864 176.000 0.007 0.000 0.975 533 Q CA 1.902 57.706 55.803 0.002 0.000 0.836 533 Q CB 0.052 28.791 28.738 0.001 0.000 0.896 533 Q HN 0.534 nan 8.270 nan 0.000 0.428 534 E N -0.908 119.308 120.200 0.026 0.000 2.190 534 E HA 0.102 4.452 4.350 0.000 0.000 0.191 534 E C 0.149 176.782 176.600 0.055 0.000 0.978 534 E CA 0.855 57.274 56.400 0.033 0.000 0.839 534 E CB 0.451 30.171 29.700 0.033 0.000 0.787 534 E HN 0.114 nan 8.360 nan 0.000 0.473 535 S N 0.600 116.358 115.700 0.097 0.000 2.474 535 S HA 0.273 4.743 4.470 0.000 0.000 0.224 535 S C 0.956 175.604 174.600 0.080 0.000 1.209 535 S CA -0.247 58.035 58.200 0.136 0.000 1.212 535 S CB 1.106 64.500 63.200 0.323 0.000 1.137 535 S HN 0.335 nan 8.310 nan 0.000 0.446 536 G N 3.446 112.256 108.800 0.017 0.000 2.586 536 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 536 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 536 G C 1.459 176.312 174.900 -0.078 0.000 1.216 536 G CA 1.161 46.239 45.100 -0.036 0.000 0.786 536 G HN 0.566 nan 8.290 nan 0.000 0.583 537 N N 1.600 120.237 118.700 -0.105 0.000 2.149 537 N HA -0.124 4.616 4.740 0.000 0.000 0.188 537 N C 2.391 177.836 175.510 -0.108 0.000 1.019 537 N CA 1.729 54.723 53.050 -0.093 0.000 0.857 537 N CB -0.614 37.831 38.487 -0.070 0.000 0.997 537 N HN 0.292 nan 8.380 nan 0.000 0.426 538 G N 0.421 109.142 108.800 -0.132 0.000 2.491 538 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 538 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 538 G C 1.384 175.693 174.900 -0.986 0.000 1.180 538 G CA 0.558 45.461 45.100 -0.328 0.000 0.774 538 G HN 0.256 nan 8.290 nan 0.000 0.562 539 F N 0.994 120.318 119.950 -1.043 0.000 1.988 539 F HA -0.112 4.415 4.527 0.001 0.000 0.296 539 F C 3.013 178.555 175.800 -0.429 0.000 1.178 539 F CA 1.171 58.627 58.000 -0.907 0.000 1.174 539 F CB -0.968 37.747 39.000 -0.475 0.000 0.963 539 F HN -0.001 nan 8.300 nan 0.000 0.489 540 V N 0.580 120.497 119.914 0.006 0.000 2.265 540 V HA -0.473 3.648 4.120 0.000 0.000 0.260 540 V C 2.517 178.634 176.094 0.037 0.000 1.084 540 V CA 2.620 64.933 62.300 0.022 0.000 1.086 540 V CB -0.999 30.858 31.823 0.056 0.000 0.704 540 V HN 0.338 nan 8.190 nan 0.000 0.457 541 R N -1.290 119.217 120.500 0.011 0.000 2.081 541 R HA -0.176 4.164 4.340 0.000 0.000 0.235 541 R C 2.353 178.702 176.300 0.081 0.000 1.131 541 R CA 1.916 58.037 56.100 0.036 0.000 0.960 541 R CB -0.510 29.803 30.300 0.021 0.000 0.856 541 R HN 0.830 nan 8.270 nan 0.000 0.436 542 H N 0.663 119.698 119.070 -0.058 0.000 2.290 542 H HA -0.063 4.493 4.556 0.000 0.000 0.298 542 H C 1.543 176.942 175.328 0.119 0.000 1.087 542 H CA 1.782 57.858 56.048 0.046 0.000 1.291 542 H CB 0.074 29.836 29.762 -0.000 0.000 1.369 542 H HN 0.105 nan 8.280 nan 0.000 0.492 543 N N 0.492 119.427 118.700 0.392 0.000 2.585 543 N HA -0.108 4.632 4.740 0.000 0.000 0.188 543 N C 1.795 177.413 175.510 0.180 0.000 1.102 543 N CA 0.716 53.954 53.050 0.313 0.000 0.920 543 N CB 0.042 38.625 38.487 0.159 0.000 0.963 543 N HN 0.265 nan 8.380 nan 0.000 0.447 544 V N 0.605 120.588 119.914 0.115 0.000 2.343 544 V HA -0.167 3.953 4.120 0.000 0.000 0.247 544 V C 1.854 178.034 176.094 0.143 0.000 1.051 544 V CA 2.063 64.384 62.300 0.034 0.000 1.036 544 V CB -0.322 31.508 31.823 0.010 0.000 0.654 544 V HN 0.381 nan 8.190 nan 0.000 0.451 545 S N -3.561 112.239 115.700 0.167 0.000 2.540 545 S HA 0.217 4.687 4.470 0.000 0.000 0.222 545 S C 0.311 175.039 174.600 0.213 0.000 1.008 545 S CA -0.407 57.911 58.200 0.197 0.000 0.939 545 S CB 0.054 63.342 63.200 0.147 0.000 0.865 545 S HN 0.416 nan 8.310 nan 0.000 0.499 546 C N 1.734 121.169 119.300 0.224 0.000 2.561 546 C HA 0.616 5.076 4.460 0.000 0.000 0.319 546 C C -0.109 175.095 174.990 0.357 0.000 1.198 546 C CA -1.046 58.139 59.018 0.279 0.000 1.665 546 C CB 1.171 29.037 27.740 0.210 0.000 2.258 546 C HN 0.525 nan 8.230 nan 0.000 0.493 547 L N 2.731 124.161 121.223 0.345 0.000 2.290 547 L HA 0.396 4.737 4.340 0.000 0.000 0.284 547 L C 0.085 177.181 176.870 0.377 0.000 1.078 547 L CA 0.456 55.495 54.840 0.331 0.000 0.815 547 L CB 1.124 43.361 42.059 0.297 0.000 1.162 547 L HN 0.705 nan 8.230 nan 0.000 0.435 548 S N 3.574 119.487 115.700 0.355 0.000 2.482 548 S HA 0.540 5.010 4.470 0.000 0.000 0.303 548 S C -0.484 174.321 174.600 0.342 0.000 1.091 548 S CA -0.704 57.741 58.200 0.410 0.000 1.057 548 S CB 2.065 65.492 63.200 0.379 0.000 1.031 548 S HN 0.503 nan 8.310 nan 0.000 0.485 549 R N 2.623 123.354 120.500 0.386 0.000 2.532 549 R HA 0.622 4.963 4.340 0.000 0.000 0.295 549 R C -1.219 175.294 176.300 0.354 0.000 0.968 549 R CA -0.521 55.778 56.100 0.331 0.000 0.916 549 R CB 0.559 31.044 30.300 0.308 0.000 1.124 549 R HN 0.560 nan 8.270 nan 0.000 0.463 550 I N 5.302 126.031 120.570 0.264 0.000 2.533 550 I HA 0.314 4.485 4.170 0.000 0.000 0.290 550 I C -0.979 175.219 176.117 0.134 0.000 1.056 550 I CA -0.960 60.403 61.300 0.104 0.000 1.057 550 I CB 1.508 39.526 38.000 0.029 0.000 1.240 550 I HN 0.682 nan 8.210 nan 0.000 0.423 551 Y N 4.824 125.130 120.300 0.010 0.000 2.602 551 Y HA 0.789 5.339 4.550 0.000 0.000 0.342 551 Y C -2.941 172.790 175.900 -0.281 0.000 1.029 551 Y CA -3.425 54.637 58.100 -0.064 0.000 1.080 551 Y CB 0.513 38.958 38.460 -0.025 0.000 1.284 551 Y HN 0.260 nan 8.280 nan 0.000 0.485 552 P HA 0.151 nan 4.420 nan 0.000 0.271 552 P C -0.342 176.781 177.300 -0.296 0.000 1.216 552 P CA 0.076 63.002 63.100 -0.289 0.000 0.776 552 P CB 0.748 32.309 31.700 -0.232 0.000 0.881 553 A N 3.200 125.776 122.820 -0.406 0.000 2.555 553 A HA 0.276 4.597 4.320 0.000 0.000 0.233 553 A C 1.952 179.334 177.584 -0.336 0.000 1.060 553 A CA 0.532 52.376 52.037 -0.322 0.000 0.759 553 A CB -0.829 17.995 19.000 -0.294 0.000 0.995 553 A HN 0.682 nan 8.150 nan 0.000 0.506 554 G N 1.442 110.200 108.800 -0.070 0.000 2.450 554 G HA2 -0.243 3.718 3.960 0.000 0.000 0.220 554 G HA3 -0.243 3.718 3.960 0.000 0.000 0.220 554 G C 1.204 176.134 174.900 0.051 0.000 1.130 554 G CA 1.091 46.214 45.100 0.038 0.000 0.760 554 G HN 1.051 nan 8.290 nan 0.000 0.557 555 W N 0.875 122.210 121.300 0.057 0.000 2.848 555 W HA 0.178 4.838 4.660 0.000 0.000 0.241 555 W C 0.567 177.117 176.519 0.051 0.000 1.289 555 W CA -0.211 57.164 57.345 0.050 0.000 1.396 555 W CB -0.347 29.132 29.460 0.032 0.000 1.138 555 W HN 0.102 nan 8.180 nan 0.000 0.677 556 R N 2.309 122.509 120.500 -0.500 0.000 4.464 556 R HA 0.012 4.353 4.340 0.000 0.000 0.229 556 R C 1.836 178.071 176.300 -0.108 0.000 1.916 556 R CA 0.729 56.552 56.100 -0.462 0.000 1.601 556 R CB -0.439 29.444 30.300 -0.694 0.000 1.315 556 R HN 0.150 nan 8.270 nan 0.000 0.725 557 T N -2.279 112.307 114.554 0.052 0.000 2.977 557 T HA -0.148 4.202 4.350 0.000 0.000 0.271 557 T C 1.182 175.925 174.700 0.071 0.000 1.105 557 T CA 1.285 63.441 62.100 0.094 0.000 1.116 557 T CB -0.097 68.856 68.868 0.141 0.000 0.878 557 T HN 0.340 nan 8.240 nan 0.000 0.509 558 D N 0.371 120.806 120.400 0.058 0.000 2.349 558 D HA 0.135 4.776 4.640 0.000 0.000 0.224 558 D C 0.770 177.071 176.300 0.001 0.000 1.029 558 D CA 0.212 54.237 54.000 0.042 0.000 0.879 558 D CB -0.584 40.252 40.800 0.060 0.000 0.906 558 D HN 0.324 nan 8.370 nan 0.000 0.528 559 S N -1.088 114.598 115.700 -0.024 0.000 3.490 559 S HA -0.210 4.261 4.470 0.000 0.000 0.301 559 S C 0.506 175.061 174.600 -0.075 0.000 1.233 559 S CA 0.627 58.800 58.200 -0.045 0.000 0.914 559 S CB -2.168 61.008 63.200 -0.039 0.000 1.047 559 S HN 0.779 nan 8.310 nan 0.000 0.602 560 S N 1.289 116.936 115.700 -0.089 0.000 2.606 560 S HA 0.557 5.027 4.470 0.000 0.000 0.257 560 S C 0.045 174.561 174.600 -0.139 0.000 1.327 560 S CA -0.522 57.622 58.200 -0.092 0.000 0.984 560 S CB 0.605 63.776 63.200 -0.050 0.000 0.941 560 S HN 0.414 nan 8.310 nan 0.000 0.576 561 N N -0.122 118.496 118.700 -0.136 0.000 2.312 561 N HA 0.482 5.222 4.740 0.000 0.000 0.296 561 N C -1.089 174.339 175.510 -0.138 0.000 1.193 561 N CA -0.493 52.438 53.050 -0.198 0.000 0.773 561 N CB 1.525 39.826 38.487 -0.311 0.000 1.435 561 N HN 0.800 nan 8.380 nan 0.000 0.484 562 Y N -1.352 118.843 120.300 -0.175 0.000 2.565 562 Y HA 0.572 5.122 4.550 0.001 0.000 0.325 562 Y C 0.772 176.583 175.900 -0.149 0.000 1.221 562 Y CA -1.335 56.684 58.100 -0.135 0.000 1.316 562 Y CB -0.077 38.296 38.460 -0.145 0.000 1.404 562 Y HN 0.324 nan 8.280 nan 0.000 0.527 563 S N 2.683 118.355 115.700 -0.047 0.000 2.448 563 S HA 0.243 4.713 4.470 0.000 0.000 0.279 563 S C -1.628 172.816 174.600 -0.260 0.000 1.195 563 S CA -1.366 56.737 58.200 -0.161 0.000 1.051 563 S CB 0.396 63.566 63.200 -0.050 0.000 0.948 563 S HN 0.619 nan 8.310 nan 0.000 0.493 564 P HA -0.078 nan 4.420 nan 0.000 0.219 564 P C 1.648 178.347 177.300 -1.002 0.000 1.150 564 P CA 0.659 63.255 63.100 -0.840 0.000 0.814 564 P CB -0.119 30.915 31.700 -1.110 0.000 0.787 565 V N 1.429 120.943 119.914 -0.667 0.000 2.278 565 V HA -0.280 3.840 4.120 0.000 0.000 0.251 565 V C 2.540 178.577 176.094 -0.094 0.000 1.062 565 V CA 2.246 64.415 62.300 -0.219 0.000 1.038 565 V CB -1.475 30.349 31.823 0.001 0.000 0.646 565 V HN 0.179 nan 8.190 nan 0.000 0.447 566 E N -0.597 119.541 120.200 -0.102 0.000 2.097 566 E HA -0.267 4.083 4.350 0.000 0.000 0.196 566 E C 2.213 178.757 176.600 -0.093 0.000 1.000 566 E CA 1.667 58.030 56.400 -0.061 0.000 0.804 566 E CB -0.241 29.429 29.700 -0.049 0.000 0.740 566 E HN 0.450 nan 8.360 nan 0.000 0.454 567 M N -0.604 118.904 119.600 -0.152 0.000 2.123 567 M HA -0.101 4.379 4.480 0.000 0.000 0.263 567 M C 1.900 178.162 176.300 -0.063 0.000 1.069 567 M CA 1.122 56.319 55.300 -0.172 0.000 1.133 567 M CB -1.209 31.302 32.600 -0.148 0.000 1.356 567 M HN 0.244 nan 8.290 nan 0.000 0.415 568 W N 1.728 122.998 121.300 -0.048 0.000 2.350 568 W HA -0.121 4.539 4.660 0.000 0.000 0.289 568 W C 1.825 178.302 176.519 -0.070 0.000 1.215 568 W CA 0.838 58.144 57.345 -0.064 0.000 1.236 568 W CB -1.778 27.645 29.460 -0.060 0.000 1.130 568 W HN 0.366 nan 8.180 nan 0.000 0.541 569 N N -0.569 118.232 118.700 0.168 0.000 2.520 569 N HA -0.057 4.683 4.740 0.000 0.000 0.185 569 N C 1.827 177.400 175.510 0.104 0.000 1.068 569 N CA 1.407 54.550 53.050 0.154 0.000 0.911 569 N CB -0.682 37.877 38.487 0.119 0.000 0.961 569 N HN 0.150 nan 8.380 nan 0.000 0.446 570 G N -1.436 107.335 108.800 -0.048 0.000 3.233 570 G HA2 0.379 4.339 3.960 0.000 0.000 0.234 570 G HA3 0.379 4.339 3.960 0.000 0.000 0.234 570 G C 0.989 175.783 174.900 -0.176 0.000 1.137 570 G CA 0.208 45.205 45.100 -0.172 0.000 0.763 570 G HN 0.349 nan 8.290 nan 0.000 0.549 571 G N -0.736 108.025 108.800 -0.066 0.000 2.199 571 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 571 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 571 G C 0.634 175.509 174.900 -0.042 0.000 0.982 571 G CA 0.104 45.171 45.100 -0.055 0.000 0.632 571 G HN 0.686 nan 8.290 nan 0.000 0.529 572 C N 2.675 121.898 119.300 -0.128 0.000 2.590 572 C HA 0.367 4.828 4.460 0.000 0.000 0.411 572 C C 1.910 177.001 174.990 0.169 0.000 1.420 572 C CA 0.599 59.584 59.018 -0.055 0.000 1.643 572 C CB 0.686 28.316 27.740 -0.183 0.000 2.528 572 C HN 0.665 nan 8.230 nan 0.000 0.606 573 Q N 2.630 122.547 119.800 0.195 0.000 2.394 573 Q HA 0.179 4.519 4.340 0.000 0.000 0.218 573 Q C 0.469 176.645 176.000 0.293 0.000 0.907 573 Q CA 1.072 57.026 55.803 0.251 0.000 0.919 573 Q CB 0.144 29.013 28.738 0.218 0.000 1.051 573 Q HN 0.848 nan 8.270 nan 0.000 0.538 574 I N 3.132 123.863 120.570 0.268 0.000 2.325 574 I HA 0.203 4.373 4.170 0.000 0.000 0.285 574 I C -0.660 175.630 176.117 0.289 0.000 1.128 574 I CA -0.653 60.804 61.300 0.263 0.000 1.261 574 I CB 1.114 39.252 38.000 0.230 0.000 1.529 574 I HN -0.192 nan 8.210 nan 0.000 0.557 575 V N 4.052 124.186 119.914 0.366 0.000 2.356 575 V HA 0.331 4.451 4.120 0.000 0.000 0.258 575 V C 0.920 177.201 176.094 0.311 0.000 1.065 575 V CA -0.415 62.090 62.300 0.342 0.000 0.935 575 V CB 0.733 32.743 31.823 0.312 0.000 1.061 575 V HN 0.651 nan 8.190 nan 0.000 0.484 576 A N 7.250 130.223 122.820 0.255 0.000 2.328 576 A HA 0.799 5.120 4.320 0.000 0.000 0.284 576 A C -0.436 177.182 177.584 0.057 0.000 1.160 576 A CA -0.317 51.822 52.037 0.171 0.000 0.818 576 A CB 0.445 19.588 19.000 0.238 0.000 1.087 576 A HN 0.755 nan 8.150 nan 0.000 0.504 577 L N 1.739 122.905 121.223 -0.094 0.000 2.350 577 L HA 0.390 4.730 4.340 0.000 0.000 0.260 577 L C -0.509 176.340 176.870 -0.035 0.000 1.015 577 L CA -1.106 53.597 54.840 -0.228 0.000 0.821 577 L CB 1.955 43.656 42.059 -0.597 0.000 1.370 577 L HN 0.642 nan 8.230 nan 0.000 0.416 578 N N 1.486 120.140 118.700 -0.076 0.000 2.508 578 N HA 0.084 4.824 4.740 0.000 0.000 0.253 578 N C 0.501 175.984 175.510 -0.046 0.000 1.145 578 N CA 0.027 53.062 53.050 -0.025 0.000 0.973 578 N CB 0.351 38.814 38.487 -0.040 0.000 1.305 578 N HN 0.439 nan 8.380 nan 0.000 0.506 579 F N 1.298 121.122 119.950 -0.209 0.000 2.664 579 F HA -0.124 4.403 4.527 0.000 0.000 0.297 579 F C 1.818 177.525 175.800 -0.154 0.000 1.164 579 F CA 0.967 58.853 58.000 -0.190 0.000 1.472 579 F CB 0.199 39.094 39.000 -0.175 0.000 1.108 579 F HN 0.501 nan 8.300 nan 0.000 0.596 580 Q N -2.339 117.449 119.800 -0.020 0.000 2.352 580 Q HA 0.138 4.478 4.340 0.000 0.000 0.212 580 Q C 0.334 176.284 176.000 -0.084 0.000 0.888 580 Q CA 0.346 56.116 55.803 -0.056 0.000 0.934 580 Q CB 0.033 28.726 28.738 -0.075 0.000 1.093 580 Q HN 0.028 nan 8.270 nan 0.000 0.523 581 T N 3.581 118.070 114.554 -0.108 0.000 2.832 581 T HA 0.336 4.687 4.350 0.000 0.000 0.313 581 T C -2.481 172.130 174.700 -0.148 0.000 1.035 581 T CA -1.438 60.593 62.100 -0.116 0.000 0.950 581 T CB 0.934 69.735 68.868 -0.110 0.000 0.984 581 T HN -0.030 nan 8.240 nan 0.000 0.486 582 P HA 0.454 nan 4.420 nan 0.000 0.266 582 P C 0.265 177.449 177.300 -0.192 0.000 1.195 582 P CA 0.371 63.361 63.100 -0.184 0.000 0.768 582 P CB 0.598 32.184 31.700 -0.190 0.000 0.838 583 G N 2.290 110.961 108.800 -0.216 0.000 2.328 583 G HA2 0.201 4.162 3.960 0.000 0.000 0.299 583 G HA3 0.201 4.162 3.960 0.000 0.000 0.299 583 G C -2.778 172.027 174.900 -0.158 0.000 1.435 583 G CA -0.815 44.174 45.100 -0.185 0.000 0.865 583 G HN 0.097 nan 8.290 nan 0.000 0.601 584 P HA -0.048 nan 4.420 nan 0.000 0.217 584 P C 1.411 178.644 177.300 -0.112 0.000 1.148 584 P CA 1.509 64.567 63.100 -0.070 0.000 0.828 584 P CB 0.315 32.004 31.700 -0.019 0.000 0.783 585 E N -1.232 118.885 120.200 -0.138 0.000 2.051 585 E HA -0.129 4.221 4.350 0.000 0.000 0.192 585 E C 1.989 178.488 176.600 -0.168 0.000 0.991 585 E CA 1.249 57.538 56.400 -0.185 0.000 0.799 585 E CB -0.774 28.781 29.700 -0.242 0.000 0.748 585 E HN 0.118 nan 8.360 nan 0.000 0.449 586 M N 0.789 120.274 119.600 -0.191 0.000 2.319 586 M HA -0.094 4.386 4.480 0.000 0.000 0.265 586 M C 1.066 177.324 176.300 -0.070 0.000 1.068 586 M CA 1.125 56.309 55.300 -0.193 0.000 1.118 586 M CB -0.560 31.867 32.600 -0.288 0.000 1.395 586 M HN 0.047 nan 8.290 nan 0.000 0.435 587 D N 0.016 120.373 120.400 -0.071 0.000 2.097 587 D HA -0.105 4.535 4.640 0.000 0.000 0.195 587 D C 2.204 178.514 176.300 0.017 0.000 0.989 587 D CA 1.136 55.126 54.000 -0.017 0.000 0.827 587 D CB -0.103 40.690 40.800 -0.011 0.000 0.966 587 D HN 0.124 nan 8.370 nan 0.000 0.456 588 V N 0.350 120.244 119.914 -0.033 0.000 2.427 588 V HA -0.234 3.886 4.120 0.000 0.000 0.248 588 V C 2.091 178.277 176.094 0.153 0.000 1.051 588 V CA 1.157 63.439 62.300 -0.030 0.000 1.048 588 V CB -0.509 31.199 31.823 -0.192 0.000 0.666 588 V HN 0.189 nan 8.190 nan 0.000 0.456 589 Y N 0.480 120.811 120.300 0.051 0.000 2.089 589 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 589 Y C 2.174 178.252 175.900 0.296 0.000 1.139 589 Y CA 1.792 60.040 58.100 0.248 0.000 1.123 589 Y CB -0.132 38.362 38.460 0.057 0.000 0.980 589 Y HN 0.126 nan 8.280 nan 0.000 0.493 590 L N -0.670 120.729 121.223 0.294 0.000 2.465 590 L HA -0.066 4.274 4.340 0.000 0.000 0.224 590 L C 2.414 179.380 176.870 0.160 0.000 1.145 590 L CA 0.758 55.729 54.840 0.219 0.000 0.834 590 L CB -0.843 41.275 42.059 0.099 0.000 0.944 590 L HN 0.376 nan 8.230 nan 0.000 0.451 591 G N -0.788 108.094 108.800 0.138 0.000 2.396 591 G HA2 -0.240 3.720 3.960 0.000 0.000 0.214 591 G HA3 -0.240 3.720 3.960 0.000 0.000 0.214 591 G C 1.794 176.775 174.900 0.135 0.000 1.166 591 G CA 0.616 45.821 45.100 0.174 0.000 0.793 591 G HN 0.453 nan 8.290 nan 0.000 0.533 592 C N 0.342 119.611 119.300 -0.052 0.000 2.413 592 C HA 0.035 4.496 4.460 0.000 0.000 0.277 592 C C 2.363 177.081 174.990 -0.452 0.000 1.228 592 C CA 0.737 59.526 59.018 -0.380 0.000 1.731 592 C CB -1.222 26.039 27.740 -0.800 0.000 2.042 592 C HN 0.304 nan 8.230 nan 0.000 0.468 593 F N 0.947 120.840 119.950 -0.094 0.000 2.816 593 F HA 0.124 4.651 4.527 0.000 0.000 0.302 593 F C 2.259 178.076 175.800 0.029 0.000 1.178 593 F CA 0.648 58.613 58.000 -0.059 0.000 1.421 593 F CB -0.617 38.337 39.000 -0.076 0.000 1.114 593 F HN 0.319 nan 8.300 nan 0.000 0.573 594 Q N 0.523 120.416 119.800 0.155 0.000 2.269 594 Q HA -0.054 4.287 4.340 0.000 0.000 0.201 594 Q C 0.673 176.767 176.000 0.156 0.000 0.946 594 Q CA 0.573 56.417 55.803 0.069 0.000 0.877 594 Q CB -0.330 28.378 28.738 -0.049 0.000 0.963 594 Q HN 0.246 nan 8.270 nan 0.000 0.472 595 D N 0.247 120.840 120.400 0.322 0.000 2.354 595 D HA -0.066 4.575 4.640 0.000 0.000 0.238 595 D C 0.153 176.597 176.300 0.240 0.000 1.250 595 D CA 0.356 54.575 54.000 0.364 0.000 0.911 595 D CB 0.352 41.250 40.800 0.164 0.000 1.163 595 D HN 0.177 nan 8.370 nan 0.000 0.456 596 N N 0.152 119.036 118.700 0.306 0.000 2.710 596 N HA -0.214 4.526 4.740 0.000 0.000 0.249 596 N C 0.700 176.330 175.510 0.199 0.000 1.059 596 N CA 1.890 55.038 53.050 0.165 0.000 0.720 596 N CB -1.325 37.126 38.487 -0.060 0.000 0.983 596 N HN 0.721 nan 8.380 nan 0.000 0.544 597 G N -1.621 107.327 108.800 0.248 0.000 2.166 597 G HA2 -0.103 3.857 3.960 0.000 0.000 0.260 597 G HA3 -0.103 3.857 3.960 0.000 0.000 0.260 597 G C 1.207 176.201 174.900 0.156 0.000 0.986 597 G CA 0.990 46.202 45.100 0.187 0.000 0.683 597 G HN 1.734 nan 8.290 nan 0.000 0.527 598 G N -1.430 107.466 108.800 0.160 0.000 2.305 598 G HA2 -0.115 3.845 3.960 0.000 0.000 0.287 598 G HA3 -0.115 3.845 3.960 0.000 0.000 0.287 598 G C 1.846 176.859 174.900 0.190 0.000 1.036 598 G CA 1.575 46.775 45.100 0.167 0.000 0.887 598 G HN 2.278 nan 8.290 nan 0.000 0.505 599 C N -2.509 116.920 119.300 0.214 0.000 2.481 599 C HA 0.552 5.012 4.460 0.000 0.000 0.275 599 C C 2.440 177.606 174.990 0.294 0.000 1.419 599 C CA 0.943 60.143 59.018 0.303 0.000 1.773 599 C CB -0.667 27.284 27.740 0.351 0.000 1.862 599 C HN 2.315 nan 8.230 nan 0.000 0.530 600 G N -1.097 107.809 108.800 0.176 0.000 2.238 600 G HA2 -0.156 3.805 3.960 0.000 0.000 0.217 600 G HA3 -0.156 3.805 3.960 0.000 0.000 0.217 600 G C -0.362 174.401 174.900 -0.228 0.000 0.996 600 G CA 0.230 45.298 45.100 -0.054 0.000 0.632 600 G HN 0.591 nan 8.290 nan 0.000 0.503 601 Y N 0.126 120.440 120.300 0.024 0.000 2.341 601 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 601 Y C -0.012 175.918 175.900 0.051 0.000 0.965 601 Y CA -0.961 57.136 58.100 -0.006 0.000 1.108 601 Y CB 2.446 40.692 38.460 -0.357 0.000 1.180 601 Y HN 0.097 nan 8.280 nan 0.000 0.458 602 V N 5.206 125.274 119.914 0.257 0.000 2.483 602 V HA 0.277 4.397 4.120 0.000 0.000 0.297 602 V C -0.612 175.501 176.094 0.032 0.000 1.027 602 V CA -0.944 61.386 62.300 0.050 0.000 0.855 602 V CB 1.921 33.616 31.823 -0.214 0.000 0.995 602 V HN 0.595 nan 8.190 nan 0.000 0.424 603 L N 6.181 127.373 121.223 -0.053 0.000 2.455 603 L HA 0.304 4.645 4.340 0.000 0.000 0.272 603 L C 0.585 177.257 176.870 -0.331 0.000 1.174 603 L CA 0.632 55.277 54.840 -0.325 0.000 0.869 603 L CB 0.219 42.071 42.059 -0.345 0.000 1.130 603 L HN 0.562 nan 8.230 nan 0.000 0.474 604 K N 5.489 125.664 120.400 -0.375 0.000 2.180 604 K HA 0.300 4.620 4.320 0.000 0.000 0.251 604 K C -2.240 174.113 176.600 -0.412 0.000 1.014 604 K CA -1.479 54.583 56.287 -0.376 0.000 0.913 604 K CB 0.010 32.294 32.500 -0.361 0.000 1.008 604 K HN 0.475 nan 8.250 nan 0.000 0.490 605 P HA -0.035 nan 4.420 nan 0.000 0.270 605 P C -0.099 176.855 177.300 -0.576 0.000 1.223 605 P CA 0.106 62.867 63.100 -0.563 0.000 0.785 605 P CB 0.568 31.721 31.700 -0.911 0.000 0.923 606 A N 2.475 125.079 122.820 -0.359 0.000 1.883 606 A HA -0.223 4.097 4.320 0.000 0.000 0.217 606 A C 1.805 179.271 177.584 -0.197 0.000 1.186 606 A CA 2.071 53.980 52.037 -0.214 0.000 0.624 606 A CB -1.943 17.020 19.000 -0.061 0.000 0.822 606 A HN 0.705 nan 8.150 nan 0.000 0.444 607 F N -0.874 119.031 119.950 -0.075 0.000 2.373 607 F HA 0.017 4.544 4.527 0.001 0.000 0.300 607 F C 1.248 176.982 175.800 -0.110 0.000 1.080 607 F CA 0.819 58.803 58.000 -0.028 0.000 1.417 607 F CB -0.543 38.523 39.000 0.110 0.000 1.070 607 F HN 0.087 nan 8.300 nan 0.000 0.546 608 L N -0.010 120.903 121.223 -0.518 0.000 2.667 608 L HA 0.274 4.614 4.340 0.000 0.000 0.232 608 L C 1.545 178.230 176.870 -0.309 0.000 1.138 608 L CA 0.137 54.765 54.840 -0.353 0.000 0.921 608 L CB -0.147 41.624 42.059 -0.480 0.000 1.180 608 L HN 0.130 nan 8.230 nan 0.000 0.487 609 R N -0.789 119.521 120.500 -0.317 0.000 2.476 609 R HA 0.087 4.427 4.340 0.000 0.000 0.276 609 R C -0.258 175.910 176.300 -0.219 0.000 0.941 609 R CA -0.148 55.696 56.100 -0.428 0.000 1.088 609 R CB 0.640 30.647 30.300 -0.489 0.000 1.216 609 R HN 0.023 nan 8.270 nan 0.000 0.533 610 D N 1.321 121.671 120.400 -0.084 0.000 2.373 610 D HA 0.139 4.779 4.640 0.000 0.000 0.227 610 D C -1.736 174.584 176.300 0.034 0.000 1.091 610 D CA -2.573 51.433 54.000 0.010 0.000 0.840 610 D CB 1.777 42.624 40.800 0.079 0.000 1.060 610 D HN -0.149 nan 8.370 nan 0.000 0.502 611 P HA -0.071 nan 4.420 nan 0.000 0.223 611 P C 0.252 177.589 177.300 0.062 0.000 1.144 611 P CA 0.802 63.932 63.100 0.050 0.000 0.783 611 P CB 0.313 32.047 31.700 0.056 0.000 0.771 612 N N -1.505 117.239 118.700 0.074 0.000 2.204 612 N HA 0.053 4.793 4.740 0.000 0.000 0.219 612 N C -0.080 175.499 175.510 0.115 0.000 1.151 612 N CA 0.235 53.335 53.050 0.083 0.000 0.867 612 N CB 0.026 38.558 38.487 0.075 0.000 1.043 612 N HN 0.106 nan 8.380 nan 0.000 0.516 613 T N 0.973 115.611 114.554 0.140 0.000 2.946 613 T HA 0.011 4.361 4.350 0.000 0.000 0.311 613 T C 1.487 176.295 174.700 0.179 0.000 1.063 613 T CA 0.409 62.638 62.100 0.215 0.000 1.139 613 T CB 0.789 69.797 68.868 0.234 0.000 0.994 613 T HN 0.242 nan 8.240 nan 0.000 0.547 614 T N -0.311 114.387 114.554 0.240 0.000 3.214 614 T HA 0.267 4.617 4.350 0.000 0.000 0.264 614 T C 0.099 174.800 174.700 0.002 0.000 1.012 614 T CA -0.726 61.462 62.100 0.147 0.000 0.901 614 T CB -0.547 68.440 68.868 0.198 0.000 1.070 614 T HN 0.431 nan 8.240 nan 0.000 0.561 615 F N 2.798 122.542 119.950 -0.343 0.000 2.506 615 F HA 0.525 5.052 4.527 0.000 0.000 0.351 615 F C 0.237 175.777 175.800 -0.434 0.000 1.136 615 F CA -0.700 56.810 58.000 -0.817 0.000 1.298 615 F CB 0.541 39.032 39.000 -0.849 0.000 1.145 615 F HN 0.211 nan 8.300 nan 0.000 0.593 616 N N 2.783 120.563 118.700 -1.534 0.000 3.112 616 N HA -0.028 4.713 4.740 0.000 0.000 0.231 616 N C 0.259 175.104 175.510 -1.110 0.000 1.385 616 N CA 0.534 52.948 53.050 -1.060 0.000 0.790 616 N CB 1.075 39.274 38.487 -0.480 0.000 1.563 616 N HN 0.689 nan 8.380 nan 0.000 0.613 617 S N 2.276 117.208 115.700 -1.280 0.000 2.461 617 S HA -0.153 4.317 4.470 0.000 0.000 0.246 617 S C 1.546 175.979 174.600 -0.278 0.000 1.007 617 S CA 1.042 58.901 58.200 -0.568 0.000 0.976 617 S CB 0.062 63.172 63.200 -0.150 0.000 0.763 617 S HN 0.590 nan 8.310 nan 0.000 0.508 618 R N 0.592 120.922 120.500 -0.283 0.000 2.246 618 R HA 0.398 4.738 4.340 0.000 0.000 0.199 618 R C 0.560 176.781 176.300 -0.132 0.000 0.984 618 R CA 0.791 56.798 56.100 -0.154 0.000 1.015 618 R CB 0.220 30.445 30.300 -0.126 0.000 0.930 618 R HN 0.445 nan 8.270 nan 0.000 0.475 619 A N 1.018 123.726 122.820 -0.188 0.000 3.082 619 A HA 0.326 4.647 4.320 0.000 0.000 0.328 619 A C -0.757 176.747 177.584 -0.133 0.000 1.089 619 A CA -0.628 51.332 52.037 -0.129 0.000 0.802 619 A CB 0.255 19.185 19.000 -0.116 0.000 1.138 619 A HN 0.079 nan 8.150 nan 0.000 0.474 620 L N 2.052 123.240 121.223 -0.057 0.000 2.410 620 L HA 0.439 4.779 4.340 0.000 0.000 0.273 620 L C 1.005 177.903 176.870 0.047 0.000 1.152 620 L CA 0.243 55.121 54.840 0.064 0.000 0.855 620 L CB 0.908 43.132 42.059 0.274 0.000 1.129 620 L HN 0.736 nan 8.230 nan 0.000 0.463 621 T N -0.539 114.133 114.554 0.197 0.000 2.887 621 T HA 0.381 4.731 4.350 0.000 0.000 0.292 621 T C -0.512 174.215 174.700 0.045 0.000 1.087 621 T CA -0.995 61.133 62.100 0.047 0.000 1.009 621 T CB 1.756 70.691 68.868 0.110 0.000 1.203 621 T HN 0.443 nan 8.240 nan 0.000 0.518 622 Q N -0.038 119.615 119.800 -0.245 0.000 2.395 622 Q HA 0.532 4.872 4.340 0.000 0.000 0.271 622 Q C 0.155 175.853 176.000 -0.503 0.000 1.026 622 Q CA 1.342 56.902 55.803 -0.406 0.000 0.900 622 Q CB -0.129 28.395 28.738 -0.356 0.000 1.266 622 Q HN 1.297 nan 8.270 nan 0.000 0.430 623 G N 2.550 110.802 108.800 -0.914 0.000 2.328 623 G HA2 0.217 4.177 3.960 0.000 0.000 0.295 623 G HA3 0.217 4.177 3.960 0.000 0.000 0.295 623 G C -2.538 171.577 174.900 -1.308 0.000 1.413 623 G CA -0.396 43.757 45.100 -1.577 0.000 0.817 623 G HN 0.465 nan 8.290 nan 0.000 0.546 624 P HA -0.099 nan 4.420 nan 0.000 0.218 624 P C 1.514 178.600 177.300 -0.356 0.000 1.146 624 P CA 2.051 64.907 63.100 -0.406 0.000 0.813 624 P CB -0.116 31.515 31.700 -0.116 0.000 0.778 625 W N -1.966 119.077 121.300 -0.428 0.000 2.519 625 W HA 0.064 4.725 4.660 0.000 0.000 0.266 625 W C 1.009 177.366 176.519 -0.270 0.000 1.253 625 W CA -0.671 56.230 57.345 -0.741 0.000 1.274 625 W CB -1.565 26.831 29.460 -1.772 0.000 1.114 625 W HN -0.132 nan 8.180 nan 0.000 0.596 626 W N 4.494 125.466 121.300 -0.546 0.000 2.507 626 W HA 0.342 5.003 4.660 0.001 0.000 0.334 626 W C -0.415 175.982 176.519 -0.203 0.000 1.165 626 W CA -0.438 56.758 57.345 -0.247 0.000 1.460 626 W CB 0.238 29.511 29.460 -0.311 0.000 1.404 626 W HN -0.073 nan 8.180 nan 0.000 0.435 627 R N 5.900 126.129 120.500 -0.452 0.000 2.655 627 R HA 0.195 4.535 4.340 0.000 0.000 0.261 627 R C -2.619 173.436 176.300 -0.408 0.000 1.624 627 R CA -1.635 54.275 56.100 -0.316 0.000 1.655 627 R CB 0.930 31.117 30.300 -0.188 0.000 1.356 627 R HN 0.154 nan 8.270 nan 0.000 0.684 628 P HA -0.062 nan 4.420 nan 0.000 0.262 628 P C -0.347 176.827 177.300 -0.209 0.000 1.182 628 P CA 0.704 63.549 63.100 -0.425 0.000 0.761 628 P CB 0.700 32.193 31.700 -0.345 0.000 0.795 629 E N 2.803 122.899 120.200 -0.173 0.000 2.369 629 E HA 0.400 4.750 4.350 0.000 0.000 0.270 629 E C -0.312 176.324 176.600 0.060 0.000 0.909 629 E CA -0.881 55.513 56.400 -0.010 0.000 0.775 629 E CB 2.159 31.929 29.700 0.116 0.000 1.270 629 E HN 0.339 nan 8.360 nan 0.000 0.445 630 R N 1.157 121.720 120.500 0.105 0.000 2.265 630 R HA 0.410 4.750 4.340 0.000 0.000 0.328 630 R C -0.493 175.906 176.300 0.165 0.000 0.969 630 R CA -0.806 55.359 56.100 0.109 0.000 0.832 630 R CB 0.884 31.214 30.300 0.050 0.000 1.139 630 R HN 0.220 nan 8.270 nan 0.000 0.457 631 L N 2.839 124.204 121.223 0.237 0.000 2.317 631 L HA 0.484 4.825 4.340 0.000 0.000 0.281 631 L C -0.666 176.297 176.870 0.155 0.000 1.024 631 L CA -0.257 54.716 54.840 0.220 0.000 0.810 631 L CB 1.284 43.555 42.059 0.353 0.000 1.240 631 L HN 0.488 nan 8.230 nan 0.000 0.427 632 R N 3.919 124.457 120.500 0.063 0.000 2.561 632 R HA 0.785 5.125 4.340 0.000 0.000 0.297 632 R C -1.665 174.652 176.300 0.028 0.000 0.969 632 R CA -0.836 55.275 56.100 0.018 0.000 0.879 632 R CB 2.265 32.538 30.300 -0.044 0.000 1.178 632 R HN 0.518 nan 8.270 nan 0.000 0.445 633 V N 2.953 122.918 119.914 0.084 0.000 2.577 633 V HA 0.479 4.600 4.120 0.000 0.000 0.303 633 V C -0.295 175.825 176.094 0.044 0.000 1.042 633 V CA -0.914 61.456 62.300 0.117 0.000 0.872 633 V CB 2.036 34.062 31.823 0.337 0.000 0.998 633 V HN 0.637 nan 8.190 nan 0.000 0.423 634 R N 4.253 124.725 120.500 -0.046 0.000 2.310 634 R HA 0.559 4.899 4.340 0.000 0.000 0.324 634 R C -1.174 175.086 176.300 -0.067 0.000 0.955 634 R CA -0.740 55.303 56.100 -0.096 0.000 0.830 634 R CB 1.174 31.405 30.300 -0.115 0.000 1.154 634 R HN 0.570 nan 8.270 nan 0.000 0.458 635 I N 7.012 127.557 120.570 -0.043 0.000 2.291 635 I HA 0.067 4.237 4.170 0.000 0.000 0.292 635 I C 1.255 177.427 176.117 0.091 0.000 1.064 635 I CA 0.114 61.417 61.300 0.005 0.000 1.269 635 I CB 0.726 38.709 38.000 -0.029 0.000 1.418 635 I HN 0.741 nan 8.210 nan 0.000 0.485 636 I N 4.057 124.694 120.570 0.111 0.000 2.405 636 I HA -0.054 4.116 4.170 0.000 0.000 0.236 636 I C 1.003 177.295 176.117 0.293 0.000 1.071 636 I CA 0.847 62.258 61.300 0.185 0.000 1.398 636 I CB 0.176 38.309 38.000 0.222 0.000 1.162 636 I HN 0.719 nan 8.210 nan 0.000 0.432 637 S N -0.852 115.047 115.700 0.332 0.000 2.625 637 S HA 0.724 5.194 4.470 0.000 0.000 0.271 637 S C -0.560 174.248 174.600 0.348 0.000 1.161 637 S CA -0.541 57.839 58.200 0.299 0.000 0.820 637 S CB 1.527 64.799 63.200 0.120 0.000 1.137 637 S HN 0.246 nan 8.310 nan 0.000 0.470 638 G N -0.160 108.808 108.800 0.279 0.000 2.453 638 G HA2 0.622 4.582 3.960 0.000 0.000 0.323 638 G HA3 0.622 4.582 3.960 0.000 0.000 0.323 638 G C -1.780 173.107 174.900 -0.021 0.000 1.198 638 G CA -0.764 44.467 45.100 0.218 0.000 0.959 638 G HN 0.562 nan 8.290 nan 0.000 0.482 639 Q N 0.583 120.342 119.800 -0.068 0.000 2.327 639 Q HA 0.428 4.769 4.340 0.000 0.000 0.270 639 Q C -0.232 175.659 176.000 -0.181 0.000 1.022 639 Q CA -0.484 55.187 55.803 -0.220 0.000 0.773 639 Q CB 1.821 30.420 28.738 -0.232 0.000 1.251 639 Q HN 0.661 nan 8.270 nan 0.000 0.457 640 Q N 1.576 121.254 119.800 -0.203 0.000 2.463 640 Q HA -0.208 4.132 4.340 0.000 0.000 0.299 640 Q C -0.764 175.205 176.000 -0.052 0.000 1.353 640 Q CA 0.162 55.931 55.803 -0.056 0.000 0.828 640 Q CB -1.584 27.133 28.738 -0.035 0.000 1.157 640 Q HN 0.636 nan 8.270 nan 0.000 0.436 641 L N 1.955 123.154 121.223 -0.041 0.000 2.540 641 L HA 0.120 4.461 4.340 0.000 0.000 0.276 641 L C -1.230 175.588 176.870 -0.088 0.000 1.212 641 L CA -1.236 53.572 54.840 -0.054 0.000 0.893 641 L CB -0.408 41.653 42.059 0.003 0.000 1.138 641 L HN 0.029 nan 8.230 nan 0.000 0.491 642 P HA 0.019 nan 4.420 nan 0.000 0.271 642 P C -0.746 176.497 177.300 -0.096 0.000 1.218 642 P CA -0.487 62.475 63.100 -0.229 0.000 0.780 642 P CB 0.696 32.048 31.700 -0.581 0.000 0.901 643 K N 3.436 123.808 120.400 -0.047 0.000 2.262 643 K HA 0.124 4.445 4.320 0.000 0.000 0.288 643 K C 0.899 177.511 176.600 0.020 0.000 1.090 643 K CA -0.387 55.898 56.287 -0.003 0.000 0.918 643 K CB -0.674 31.828 32.500 0.004 0.000 1.139 643 K HN 0.276 nan 8.250 nan 0.000 0.462 644 V N 2.907 122.844 119.914 0.038 0.000 2.273 644 V HA -0.199 3.922 4.120 0.000 0.000 0.206 644 V C 1.526 177.665 176.094 0.075 0.000 0.970 644 V CA 0.871 63.218 62.300 0.078 0.000 1.050 644 V CB -0.723 31.157 31.823 0.094 0.000 0.672 644 V HN 0.669 nan 8.190 nan 0.000 0.471 645 N N -0.426 118.316 118.700 0.070 0.000 2.118 645 N HA 0.004 4.744 4.740 0.000 0.000 0.199 645 N C 1.148 176.683 175.510 0.041 0.000 1.050 645 N CA 0.578 53.661 53.050 0.056 0.000 1.009 645 N CB -0.412 38.107 38.487 0.054 0.000 1.219 645 N HN 0.401 nan 8.380 nan 0.000 0.519 646 K N 0.137 120.557 120.400 0.034 0.000 9.541 646 K HA -0.353 3.967 4.320 0.000 0.000 0.451 646 K C 0.596 177.209 176.600 0.021 0.000 0.496 646 K CA 2.549 58.852 56.287 0.026 0.000 1.598 646 K CB -1.549 30.966 32.500 0.025 0.000 0.800 646 K HN 0.793 nan 8.250 nan 0.000 1.128 647 N N -2.483 116.230 118.700 0.020 0.000 2.926 647 N HA -0.189 4.551 4.740 0.000 0.000 0.192 647 N C -0.322 175.193 175.510 0.008 0.000 1.055 647 N CA 1.837 54.897 53.050 0.016 0.000 1.022 647 N CB -0.798 37.698 38.487 0.016 0.000 0.974 647 N HN 0.569 nan 8.380 nan 0.000 0.569 648 K N 0.775 121.179 120.400 0.007 0.000 2.731 648 K HA 0.348 4.669 4.320 0.000 0.000 0.284 648 K C 0.548 177.145 176.600 -0.004 0.000 1.027 648 K CA 0.140 56.427 56.287 0.001 0.000 1.040 648 K CB 0.069 32.570 32.500 0.003 0.000 1.334 648 K HN 0.194 nan 8.250 nan 0.000 0.498 649 N N -0.374 118.321 118.700 -0.009 0.000 2.434 649 N HA -0.041 4.699 4.740 0.000 0.000 0.196 649 N C -0.175 175.331 175.510 -0.006 0.000 1.183 649 N CA -0.045 52.996 53.050 -0.015 0.000 0.849 649 N CB 0.205 38.676 38.487 -0.026 0.000 0.992 649 N HN 0.262 nan 8.380 nan 0.000 0.460 650 S N 0.421 116.123 115.700 0.002 0.000 2.537 650 S HA 0.197 4.667 4.470 0.000 0.000 0.286 650 S C 0.018 174.627 174.600 0.014 0.000 1.299 650 S CA -0.481 57.726 58.200 0.012 0.000 1.067 650 S CB -0.041 63.169 63.200 0.016 0.000 0.864 650 S HN 0.238 nan 8.310 nan 0.000 0.494 651 I N 5.502 126.083 120.570 0.019 0.000 2.377 651 I HA 0.253 4.424 4.170 0.000 0.000 0.293 651 I C 0.068 176.205 176.117 0.034 0.000 0.987 651 I CA -1.113 60.200 61.300 0.021 0.000 1.185 651 I CB 1.815 39.823 38.000 0.014 0.000 1.341 651 I HN 0.368 nan 8.210 nan 0.000 0.455 652 V N 3.665 123.601 119.914 0.037 0.000 2.928 652 V HA -0.076 4.044 4.120 0.000 0.000 0.307 652 V C -0.221 175.915 176.094 0.071 0.000 1.105 652 V CA 0.104 62.438 62.300 0.056 0.000 1.223 652 V CB -0.103 31.752 31.823 0.053 0.000 0.930 652 V HN 0.667 nan 8.190 nan 0.000 0.499 653 D N 3.786 124.253 120.400 0.112 0.000 2.634 653 D HA 0.303 4.943 4.640 0.000 0.000 0.318 653 D C -2.438 173.972 176.300 0.182 0.000 1.226 653 D CA -1.219 52.860 54.000 0.131 0.000 0.899 653 D CB 0.592 41.505 40.800 0.189 0.000 1.025 653 D HN 0.497 nan 8.370 nan 0.000 0.501 654 P HA 0.028 nan 4.420 nan 0.000 0.267 654 P C -0.185 177.418 177.300 0.504 0.000 1.200 654 P CA -0.060 63.235 63.100 0.325 0.000 0.772 654 P CB 1.201 33.136 31.700 0.391 0.000 0.855 655 K N 0.898 121.520 120.400 0.369 0.000 2.536 655 K HA 0.561 4.882 4.320 0.000 0.000 0.269 655 K C -2.052 174.472 176.600 -0.126 0.000 0.965 655 K CA -0.966 55.441 56.287 0.201 0.000 0.860 655 K CB 1.886 34.490 32.500 0.172 0.000 1.423 655 K HN 0.180 nan 8.250 nan 0.000 0.438 656 V N 3.022 122.723 119.914 -0.356 0.000 2.735 656 V HA 0.525 4.646 4.120 0.000 0.000 0.310 656 V C -0.516 175.492 176.094 -0.143 0.000 1.061 656 V CA -0.924 61.184 62.300 -0.319 0.000 0.913 656 V CB 1.771 33.263 31.823 -0.551 0.000 1.005 656 V HN 0.643 nan 8.190 nan 0.000 0.428 657 I N 3.907 124.430 120.570 -0.079 0.000 2.474 657 I HA 0.589 4.760 4.170 0.000 0.000 0.294 657 I C -0.757 175.308 176.117 -0.086 0.000 1.005 657 I CA -0.779 60.469 61.300 -0.086 0.000 1.113 657 I CB 2.007 39.980 38.000 -0.046 0.000 1.289 657 I HN 0.240 nan 8.210 nan 0.000 0.436 658 V N 5.655 125.459 119.914 -0.183 0.000 2.531 658 V HA 0.401 4.522 4.120 0.000 0.000 0.301 658 V C -0.335 175.571 176.094 -0.313 0.000 1.034 658 V CA -0.573 61.597 62.300 -0.216 0.000 0.865 658 V CB 2.177 33.967 31.823 -0.056 0.000 0.995 658 V HN 0.751 nan 8.190 nan 0.000 0.424 659 E N 4.882 124.851 120.200 -0.385 0.000 2.288 659 E HA 0.615 4.965 4.350 0.000 0.000 0.268 659 E C -1.435 174.833 176.600 -0.552 0.000 0.885 659 E CA -0.926 55.206 56.400 -0.447 0.000 0.767 659 E CB 2.779 32.292 29.700 -0.311 0.000 1.220 659 E HN 0.332 nan 8.360 nan 0.000 0.427 660 I N 2.738 122.920 120.570 -0.647 0.000 2.382 660 I HA 0.225 4.395 4.170 0.000 0.000 0.286 660 I C -0.404 175.442 176.117 -0.451 0.000 1.002 660 I CA -0.544 60.457 61.300 -0.498 0.000 1.135 660 I CB 0.679 38.363 38.000 -0.527 0.000 1.288 660 I HN 0.475 nan 8.210 nan 0.000 0.448 661 H N 4.504 123.494 119.070 -0.133 0.000 2.459 661 H HA 0.749 5.305 4.556 0.000 0.000 0.332 661 H C 0.421 175.729 175.328 -0.034 0.000 1.094 661 H CA -0.338 55.671 56.048 -0.066 0.000 1.224 661 H CB 2.423 32.167 29.762 -0.030 0.000 1.449 661 H HN 0.853 nan 8.280 nan 0.000 0.484 662 G N 1.261 110.103 108.800 0.070 0.000 2.474 662 G HA2 0.215 4.175 3.960 0.000 0.000 0.234 662 G HA3 0.215 4.175 3.960 0.000 0.000 0.234 662 G C -0.496 174.429 174.900 0.042 0.000 1.204 662 G CA -0.154 44.974 45.100 0.047 0.000 0.939 662 G HN 0.522 nan 8.290 nan 0.000 0.491 663 V N 0.458 120.392 119.914 0.033 0.000 2.999 663 V HA 0.529 4.650 4.120 0.000 0.000 0.307 663 V C 1.890 177.991 176.094 0.012 0.000 1.084 663 V CA 0.983 63.310 62.300 0.045 0.000 1.155 663 V CB 0.546 32.413 31.823 0.072 0.000 0.975 663 V HN 1.701 nan 8.190 nan 0.000 0.490 664 G N 1.834 110.639 108.800 0.008 0.000 2.469 664 G HA2 -0.305 3.656 3.960 0.000 0.000 0.219 664 G HA3 -0.305 3.656 3.960 0.000 0.000 0.219 664 G C 1.506 176.403 174.900 -0.005 0.000 1.150 664 G CA 1.070 46.167 45.100 -0.004 0.000 0.763 664 G HN 1.007 nan 8.290 nan 0.000 0.561 665 R N 0.316 120.823 120.500 0.012 0.000 2.120 665 R HA -0.081 4.260 4.340 0.000 0.000 0.234 665 R C 1.349 177.646 176.300 -0.004 0.000 1.123 665 R CA 1.807 57.920 56.100 0.022 0.000 0.975 665 R CB -0.213 30.127 30.300 0.067 0.000 0.866 665 R HN 0.197 nan 8.270 nan 0.000 0.446 666 D N 0.402 120.783 120.400 -0.032 0.000 2.354 666 D HA -0.008 4.633 4.640 0.000 0.000 0.209 666 D C 0.007 176.257 176.300 -0.083 0.000 1.015 666 D CA 0.669 54.629 54.000 -0.066 0.000 0.867 666 D CB 0.226 40.959 40.800 -0.111 0.000 0.933 666 D HN 0.297 nan 8.370 nan 0.000 0.520 667 T N -0.110 114.395 114.554 -0.082 0.000 2.902 667 T HA 0.496 4.847 4.350 0.000 0.000 0.301 667 T C 0.561 175.183 174.700 -0.129 0.000 1.012 667 T CA -0.481 61.535 62.100 -0.140 0.000 1.151 667 T CB 1.681 70.477 68.868 -0.120 0.000 0.946 667 T HN 0.070 nan 8.240 nan 0.000 0.542 668 G N 0.336 109.018 108.800 -0.198 0.000 2.677 668 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 668 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 668 G C -1.395 173.384 174.900 -0.202 0.000 1.435 668 G CA -0.791 44.242 45.100 -0.110 0.000 0.826 668 G HN 0.881 nan 8.290 nan 0.000 0.491 669 S N -0.514 115.137 115.700 -0.083 0.000 2.541 669 S HA 0.874 5.345 4.470 0.000 0.000 0.271 669 S C -1.160 173.394 174.600 -0.077 0.000 1.133 669 S CA -0.831 57.294 58.200 -0.125 0.000 0.876 669 S CB 1.691 64.810 63.200 -0.136 0.000 1.105 669 S HN 0.693 nan 8.310 nan 0.000 0.470 670 R N 1.671 122.041 120.500 -0.216 0.000 2.739 670 R HA 0.472 4.813 4.340 0.000 0.000 0.271 670 R C -1.446 174.549 176.300 -0.508 0.000 1.010 670 R CA -0.661 55.178 56.100 -0.434 0.000 0.897 670 R CB 1.704 31.433 30.300 -0.952 0.000 1.236 670 R HN 0.920 nan 8.270 nan 0.000 0.466 671 Q N -0.761 118.856 119.800 -0.304 0.000 2.389 671 Q HA 0.527 4.868 4.340 0.000 0.000 0.277 671 Q C -0.437 175.687 176.000 0.206 0.000 1.082 671 Q CA -0.913 54.846 55.803 -0.075 0.000 0.810 671 Q CB 2.100 30.827 28.738 -0.019 0.000 1.374 671 Q HN 0.650 nan 8.270 nan 0.000 0.422 672 T N -0.775 113.899 114.554 0.200 0.000 2.729 672 T HA 0.704 5.054 4.350 0.000 0.000 0.298 672 T C 0.532 175.327 174.700 0.159 0.000 1.013 672 T CA -0.072 62.136 62.100 0.180 0.000 0.957 672 T CB 0.784 69.539 68.868 -0.188 0.000 1.130 672 T HN 0.789 nan 8.240 nan 0.000 0.526 673 A N 0.066 123.030 122.820 0.240 0.000 2.240 673 A HA 0.652 4.972 4.320 0.000 0.000 0.292 673 A C 0.001 177.754 177.584 0.282 0.000 1.121 673 A CA -0.863 51.288 52.037 0.191 0.000 0.851 673 A CB 0.267 19.356 19.000 0.149 0.000 1.167 673 A HN 0.803 nan 8.150 nan 0.000 0.503 674 V N 1.101 121.083 119.914 0.113 0.000 2.481 674 V HA 0.276 4.396 4.120 0.000 0.000 0.286 674 V C -0.454 175.671 176.094 0.052 0.000 1.042 674 V CA -0.435 61.927 62.300 0.103 0.000 0.928 674 V CB 1.205 32.933 31.823 -0.158 0.000 0.986 674 V HN 0.557 nan 8.190 nan 0.000 0.462 675 I N 3.381 123.981 120.570 0.049 0.000 2.312 675 I HA 0.274 4.445 4.170 0.000 0.000 0.290 675 I C 0.665 176.747 176.117 -0.057 0.000 1.008 675 I CA -0.162 61.068 61.300 -0.117 0.000 1.226 675 I CB 1.215 39.005 38.000 -0.350 0.000 1.371 675 I HN 0.579 nan 8.210 nan 0.000 0.468 676 T N 6.742 121.264 114.554 -0.054 0.000 2.870 676 T HA 0.104 4.454 4.350 0.000 0.000 0.300 676 T C 0.633 175.321 174.700 -0.020 0.000 0.989 676 T CA -0.134 61.957 62.100 -0.016 0.000 1.139 676 T CB -0.090 68.773 68.868 -0.009 0.000 0.920 676 T HN 0.502 nan 8.240 nan 0.000 0.537 677 N N 3.057 121.762 118.700 0.008 0.000 2.667 677 N HA -0.186 4.555 4.740 0.000 0.000 0.263 677 N C -0.739 174.751 175.510 -0.033 0.000 1.038 677 N CA 0.673 53.724 53.050 0.001 0.000 0.749 677 N CB -0.928 37.566 38.487 0.011 0.000 0.892 677 N HN 0.686 nan 8.380 nan 0.000 0.546 678 N N -0.848 117.826 118.700 -0.043 0.000 2.648 678 N HA 0.433 5.174 4.740 0.000 0.000 0.272 678 N C 0.322 175.803 175.510 -0.048 0.000 1.118 678 N CA 0.197 53.203 53.050 -0.074 0.000 0.973 678 N CB 0.998 39.388 38.487 -0.162 0.000 1.565 678 N HN 0.162 nan 8.380 nan 0.000 0.542 679 G N 1.192 109.994 108.800 0.002 0.000 3.443 679 G HA2 0.037 3.998 3.960 0.000 0.000 0.252 679 G HA3 0.037 3.998 3.960 0.000 0.000 0.252 679 G C 0.448 175.374 174.900 0.044 0.000 1.015 679 G CA -0.106 45.005 45.100 0.018 0.000 0.891 679 G HN 0.468 nan 8.290 nan 0.000 0.510 680 F N 2.673 122.556 119.950 -0.111 0.000 2.317 680 F HA 0.202 4.729 4.527 0.001 0.000 0.293 680 F C 0.612 176.336 175.800 -0.127 0.000 1.085 680 F CA 0.973 58.905 58.000 -0.113 0.000 1.390 680 F CB 0.516 39.441 39.000 -0.125 0.000 1.077 680 F HN 0.204 nan 8.300 nan 0.000 0.517 681 N N -0.978 117.564 118.700 -0.263 0.000 2.605 681 N HA 0.222 4.962 4.740 0.000 0.000 0.265 681 N C -3.272 172.060 175.510 -0.298 0.000 1.625 681 N CA -1.452 51.376 53.050 -0.371 0.000 0.862 681 N CB -0.495 37.742 38.487 -0.417 0.000 1.415 681 N HN -0.030 nan 8.380 nan 0.000 0.513 682 P HA 0.065 nan 4.420 nan 0.000 0.269 682 P C -0.596 176.329 177.300 -0.625 0.000 1.215 682 P CA 0.046 62.794 63.100 -0.586 0.000 0.780 682 P CB 1.020 32.229 31.700 -0.818 0.000 0.898 683 R N 3.063 123.160 120.500 -0.671 0.000 2.518 683 R HA 0.212 4.552 4.340 0.000 0.000 0.296 683 R C -0.235 175.863 176.300 -0.337 0.000 1.080 683 R CA -0.594 55.296 56.100 -0.349 0.000 0.922 683 R CB 0.597 30.791 30.300 -0.176 0.000 1.184 683 R HN 0.483 nan 8.270 nan 0.000 0.445 684 W N 1.691 122.983 121.300 -0.013 0.000 2.630 684 W HA 0.108 4.768 4.660 0.000 0.000 0.275 684 W C -0.019 176.479 176.519 -0.035 0.000 1.192 684 W CA 0.243 57.577 57.345 -0.019 0.000 1.410 684 W CB 0.223 29.680 29.460 -0.005 0.000 1.075 684 W HN 0.625 nan 8.180 nan 0.000 0.581 685 D N 0.915 121.448 120.400 0.221 0.000 2.697 685 D HA -0.209 4.431 4.640 0.000 0.000 0.235 685 D C -0.392 175.920 176.300 0.020 0.000 1.167 685 D CA 1.122 55.178 54.000 0.093 0.000 0.656 685 D CB -1.139 39.696 40.800 0.059 0.000 1.025 685 D HN 0.038 nan 8.370 nan 0.000 0.419 686 M N 0.871 120.453 119.600 -0.031 0.000 2.535 686 M HA 0.474 4.954 4.480 0.000 0.000 0.314 686 M C -0.805 175.234 176.300 -0.435 0.000 1.153 686 M CA -0.470 54.694 55.300 -0.227 0.000 0.924 686 M CB 2.036 34.486 32.600 -0.249 0.000 1.710 686 M HN 0.061 nan 8.290 nan 0.000 0.451 687 E N 2.986 122.847 120.200 -0.564 0.000 2.293 687 E HA 0.646 4.996 4.350 0.000 0.000 0.270 687 E C -1.997 174.190 176.600 -0.689 0.000 0.879 687 E CA -0.589 55.494 56.400 -0.529 0.000 0.756 687 E CB 1.372 30.922 29.700 -0.250 0.000 1.208 687 E HN 0.605 nan 8.360 nan 0.000 0.428 688 F N 1.127 120.984 119.950 -0.155 0.000 2.593 688 F HA 0.486 5.013 4.527 0.000 0.000 0.320 688 F C -0.109 175.417 175.800 -0.456 0.000 1.060 688 F CA -0.904 56.888 58.000 -0.347 0.000 0.940 688 F CB 2.038 40.770 39.000 -0.447 0.000 1.268 688 F HN 0.387 nan 8.300 nan 0.000 0.475 689 E N 1.838 121.766 120.200 -0.453 0.000 2.263 689 E HA 0.463 4.813 4.350 0.000 0.000 0.268 689 E C -2.143 174.127 176.600 -0.551 0.000 0.884 689 E CA -0.421 55.762 56.400 -0.361 0.000 0.766 689 E CB 1.559 31.161 29.700 -0.163 0.000 1.196 689 E HN 0.461 nan 8.360 nan 0.000 0.416 690 F N 1.488 121.476 119.950 0.063 0.000 2.546 690 F HA 0.349 4.876 4.527 0.000 0.000 0.320 690 F C 0.448 176.270 175.800 0.036 0.000 1.076 690 F CA -0.894 57.129 58.000 0.039 0.000 0.928 690 F CB 1.713 40.738 39.000 0.041 0.000 1.189 690 F HN 0.304 nan 8.300 nan 0.000 0.465 691 E N 2.331 122.642 120.200 0.184 0.000 2.109 691 E HA 0.505 4.855 4.350 0.000 0.000 0.278 691 E C -1.675 174.920 176.600 -0.008 0.000 0.954 691 E CA -0.398 56.042 56.400 0.068 0.000 0.779 691 E CB 1.475 31.190 29.700 0.025 0.000 1.093 691 E HN 0.478 nan 8.360 nan 0.000 0.401 692 V N 4.611 124.464 119.914 -0.102 0.000 2.350 692 V HA 0.105 4.225 4.120 0.000 0.000 0.285 692 V C 1.292 177.130 176.094 -0.426 0.000 1.014 692 V CA -0.337 61.793 62.300 -0.284 0.000 0.831 692 V CB 1.086 32.620 31.823 -0.482 0.000 1.000 692 V HN 0.868 nan 8.190 nan 0.000 0.433 693 T N 1.442 115.718 114.554 -0.464 0.000 3.014 693 T HA 0.035 4.385 4.350 0.000 0.000 0.263 693 T C 0.585 174.882 174.700 -0.673 0.000 1.078 693 T CA 0.551 62.191 62.100 -0.765 0.000 1.135 693 T CB 0.189 68.416 68.868 -1.068 0.000 0.895 693 T HN 0.361 nan 8.240 nan 0.000 0.480 694 V N 3.484 123.148 119.914 -0.416 0.000 2.454 694 V HA 0.309 4.429 4.120 0.000 0.000 0.255 694 V C -1.687 174.217 176.094 -0.317 0.000 1.009 694 V CA -1.581 60.572 62.300 -0.246 0.000 1.149 694 V CB 0.989 32.797 31.823 -0.025 0.000 1.418 694 V HN 0.210 nan 8.190 nan 0.000 0.567 695 P HA -0.177 nan 4.420 nan 0.000 0.217 695 P C 0.988 177.996 177.300 -0.488 0.000 1.148 695 P CA 1.284 63.824 63.100 -0.934 0.000 0.828 695 P CB 0.409 31.295 31.700 -1.356 0.000 0.783 696 D N -0.589 119.686 120.400 -0.209 0.000 2.351 696 D HA -0.046 4.595 4.640 0.000 0.000 0.216 696 D C 1.583 177.846 176.300 -0.061 0.000 0.968 696 D CA 0.832 54.796 54.000 -0.061 0.000 0.899 696 D CB 0.037 40.874 40.800 0.061 0.000 0.907 696 D HN 0.317 nan 8.370 nan 0.000 0.514 697 L N -0.230 120.963 121.223 -0.051 0.000 2.808 697 L HA 0.286 4.626 4.340 0.000 0.000 0.246 697 L C 0.733 177.606 176.870 0.006 0.000 1.153 697 L CA -0.288 54.548 54.840 -0.007 0.000 0.956 697 L CB 0.598 42.703 42.059 0.075 0.000 1.270 697 L HN -0.182 nan 8.230 nan 0.000 0.528 698 A N 0.635 123.432 122.820 -0.038 0.000 2.279 698 A HA 0.789 5.109 4.320 0.000 0.000 0.303 698 A C -0.746 176.912 177.584 0.123 0.000 1.108 698 A CA -0.153 51.897 52.037 0.022 0.000 0.830 698 A CB 0.906 19.861 19.000 -0.076 0.000 1.106 698 A HN 0.132 nan 8.150 nan 0.000 0.493 699 L N 0.406 121.708 121.223 0.132 0.000 2.434 699 L HA 0.536 4.876 4.340 0.000 0.000 0.260 699 L C -0.866 176.050 176.870 0.076 0.000 0.983 699 L CA -0.439 54.462 54.840 0.100 0.000 0.820 699 L CB 2.387 44.491 42.059 0.074 0.000 1.361 699 L HN 0.421 nan 8.230 nan 0.000 0.410 700 V N 1.994 121.899 119.914 -0.016 0.000 2.459 700 V HA 0.610 4.730 4.120 0.000 0.000 0.295 700 V C -0.347 175.602 176.094 -0.241 0.000 1.029 700 V CA -0.631 61.561 62.300 -0.180 0.000 0.874 700 V CB 1.771 33.440 31.823 -0.256 0.000 0.985 700 V HN 0.687 nan 8.190 nan 0.000 0.438 701 R N 3.481 123.797 120.500 -0.306 0.000 2.534 701 R HA 0.631 4.971 4.340 0.000 0.000 0.301 701 R C -1.864 174.184 176.300 -0.420 0.000 0.961 701 R CA -0.536 55.429 56.100 -0.225 0.000 0.871 701 R CB 1.356 31.681 30.300 0.041 0.000 1.170 701 R HN 0.536 nan 8.270 nan 0.000 0.446 702 F N 4.489 124.461 119.950 0.037 0.000 2.426 702 F HA 0.457 4.984 4.527 0.001 0.000 0.348 702 F C 0.278 176.088 175.800 0.017 0.000 1.124 702 F CA -0.592 57.413 58.000 0.008 0.000 1.008 702 F CB 1.783 40.784 39.000 0.003 0.000 1.139 702 F HN 0.261 nan 8.300 nan 0.000 0.452 703 M N 4.328 124.000 119.600 0.121 0.000 2.326 703 M HA 0.664 5.145 4.480 0.000 0.000 0.306 703 M C -1.895 174.388 176.300 -0.028 0.000 1.054 703 M CA -0.737 54.601 55.300 0.064 0.000 0.922 703 M CB 1.626 34.292 32.600 0.109 0.000 1.632 703 M HN 0.294 nan 8.290 nan 0.000 0.436 704 V N 4.470 124.305 119.914 -0.131 0.000 2.328 704 V HA 0.426 4.546 4.120 0.000 0.000 0.278 704 V C -0.404 175.596 176.094 -0.158 0.000 1.021 704 V CA -0.568 61.651 62.300 -0.135 0.000 0.838 704 V CB 1.194 32.944 31.823 -0.122 0.000 0.999 704 V HN 0.849 nan 8.190 nan 0.000 0.447 705 E N 2.420 122.601 120.200 -0.031 0.000 2.202 705 E HA 0.332 4.682 4.350 0.000 0.000 0.272 705 E C -1.024 175.630 176.600 0.091 0.000 0.951 705 E CA -0.752 55.666 56.400 0.031 0.000 0.813 705 E CB 1.946 31.700 29.700 0.089 0.000 1.151 705 E HN 0.649 nan 8.360 nan 0.000 0.398 706 D N 2.334 122.791 120.400 0.094 0.000 2.347 706 D HA 0.021 4.662 4.640 0.000 0.000 0.235 706 D C -1.188 175.207 176.300 0.159 0.000 1.149 706 D CA -0.348 53.727 54.000 0.124 0.000 0.850 706 D CB 0.048 40.900 40.800 0.086 0.000 1.061 706 D HN 0.327 nan 8.370 nan 0.000 0.487 707 Y N 3.520 123.862 120.300 0.071 0.000 2.511 707 Y HA 0.248 4.798 4.550 0.000 0.000 0.332 707 Y C -0.758 175.175 175.900 0.055 0.000 1.177 707 Y CA 0.369 58.508 58.100 0.066 0.000 1.422 707 Y CB 0.585 39.090 38.460 0.075 0.000 1.271 707 Y HN 0.244 nan 8.280 nan 0.000 0.550 708 D N 3.727 123.707 120.400 -0.701 0.000 2.788 708 D HA 0.089 4.729 4.640 0.000 0.000 0.247 708 D C 0.382 176.216 176.300 -0.778 0.000 1.236 708 D CA -0.351 53.355 54.000 -0.489 0.000 0.898 708 D CB 2.060 42.737 40.800 -0.206 0.000 1.401 708 D HN 0.623 nan 8.370 nan 0.000 0.549 709 S N 1.222 116.636 115.700 -0.475 0.000 2.370 709 S HA -0.132 4.339 4.470 0.000 0.000 0.226 709 S C 1.095 175.608 174.600 -0.145 0.000 1.033 709 S CA 1.500 59.557 58.200 -0.238 0.000 1.011 709 S CB 0.144 63.367 63.200 0.039 0.000 0.852 709 S HN 0.419 nan 8.310 nan 0.000 0.457 710 S N 0.293 115.927 115.700 -0.110 0.000 2.588 710 S HA 0.532 5.002 4.470 0.000 0.000 0.245 710 S C 0.001 174.562 174.600 -0.065 0.000 1.021 710 S CA -0.116 58.047 58.200 -0.061 0.000 1.006 710 S CB 0.367 63.550 63.200 -0.027 0.000 0.830 710 S HN 0.511 nan 8.310 nan 0.000 0.468 711 S N 0.954 116.593 115.700 -0.102 0.000 2.724 711 S HA 0.598 5.068 4.470 0.000 0.000 0.278 711 S C -1.816 172.732 174.600 -0.087 0.000 1.190 711 S CA -0.835 57.320 58.200 -0.075 0.000 0.860 711 S CB 0.917 64.083 63.200 -0.058 0.000 1.206 711 S HN 0.140 nan 8.310 nan 0.000 0.507 712 K N 1.440 121.811 120.400 -0.048 0.000 2.297 712 K HA 0.408 4.728 4.320 0.000 0.000 0.286 712 K C -0.637 175.947 176.600 -0.026 0.000 1.053 712 K CA -0.152 56.118 56.287 -0.027 0.000 0.940 712 K CB 0.218 32.718 32.500 0.001 0.000 1.019 712 K HN 0.514 nan 8.250 nan 0.000 0.475 713 N N 4.283 122.971 118.700 -0.021 0.000 2.429 713 N HA -0.030 4.711 4.740 0.000 0.000 0.271 713 N C -0.996 174.553 175.510 0.065 0.000 1.272 713 N CA 0.293 53.345 53.050 0.004 0.000 0.921 713 N CB 0.220 38.736 38.487 0.048 0.000 1.128 713 N HN 0.567 nan 8.380 nan 0.000 0.481 714 D N 1.452 121.892 120.400 0.067 0.000 2.488 714 D HA -0.100 4.540 4.640 0.000 0.000 0.238 714 D C 0.298 176.700 176.300 0.169 0.000 1.138 714 D CA 0.241 54.311 54.000 0.116 0.000 0.873 714 D CB 0.438 41.294 40.800 0.095 0.000 1.183 714 D HN 0.347 nan 8.370 nan 0.000 0.458 715 F N 1.924 121.904 119.950 0.050 0.000 2.412 715 F HA 0.228 4.755 4.527 0.000 0.000 0.348 715 F C 0.600 176.446 175.800 0.077 0.000 1.102 715 F CA -0.290 57.747 58.000 0.061 0.000 1.196 715 F CB 0.500 39.531 39.000 0.051 0.000 1.144 715 F HN 0.279 nan 8.300 nan 0.000 0.541 716 I N 2.994 123.224 120.570 -0.566 0.000 3.194 716 I HA 0.409 4.579 4.170 0.000 0.000 0.271 716 I C 1.008 176.800 176.117 -0.540 0.000 1.150 716 I CA 0.538 61.621 61.300 -0.362 0.000 1.440 716 I CB 0.260 38.148 38.000 -0.187 0.000 1.276 716 I HN 0.770 nan 8.210 nan 0.000 0.457 717 G N -0.358 107.839 108.800 -1.004 0.000 2.523 717 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 717 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 717 G C -2.080 172.591 174.900 -0.382 0.000 1.450 717 G CA -0.259 44.565 45.100 -0.460 0.000 0.790 717 G HN -0.090 nan 8.290 nan 0.000 0.496 718 Q N -0.761 119.093 119.800 0.090 0.000 2.630 718 Q HA 0.733 5.073 4.340 0.000 0.000 0.295 718 Q C -1.926 174.209 176.000 0.226 0.000 0.944 718 Q CA -0.698 55.231 55.803 0.210 0.000 0.766 718 Q CB 1.988 30.992 28.738 0.443 0.000 1.471 718 Q HN 1.139 nan 8.270 nan 0.000 0.416 719 S N 0.300 116.150 115.700 0.250 0.000 2.563 719 S HA 0.580 5.050 4.470 0.000 0.000 0.279 719 S C -1.819 172.943 174.600 0.270 0.000 1.155 719 S CA -0.184 58.176 58.200 0.268 0.000 0.928 719 S CB 1.543 64.919 63.200 0.293 0.000 1.107 719 S HN 0.513 nan 8.310 nan 0.000 0.462 720 T N 4.931 119.619 114.554 0.224 0.000 2.815 720 T HA 0.586 4.936 4.350 0.000 0.000 0.289 720 T C -0.697 174.119 174.700 0.193 0.000 1.000 720 T CA -0.238 61.953 62.100 0.152 0.000 0.958 720 T CB 0.449 69.365 68.868 0.079 0.000 0.944 720 T HN 0.508 nan 8.240 nan 0.000 0.442 721 I N 5.417 126.042 120.570 0.091 0.000 2.406 721 I HA 0.368 4.538 4.170 0.000 0.000 0.290 721 I C -2.364 173.666 176.117 -0.145 0.000 0.999 721 I CA -2.660 58.593 61.300 -0.078 0.000 1.124 721 I CB 2.005 39.920 38.000 -0.142 0.000 1.289 721 I HN 0.303 nan 8.210 nan 0.000 0.441 722 P HA -0.101 nan 4.420 nan 0.000 0.268 722 P C 0.497 177.750 177.300 -0.078 0.000 1.205 722 P CA -0.117 62.914 63.100 -0.114 0.000 0.771 722 P CB 0.604 32.213 31.700 -0.151 0.000 0.858 723 W N 4.221 125.435 121.300 -0.143 0.000 2.290 723 W HA -0.270 4.390 4.660 0.001 0.000 0.323 723 W C 0.767 177.224 176.519 -0.104 0.000 1.260 723 W CA 1.858 59.133 57.345 -0.116 0.000 1.266 723 W CB -0.835 28.571 29.460 -0.090 0.000 1.149 723 W HN 0.352 nan 8.180 nan 0.000 0.482 724 N N 0.229 119.039 118.700 0.184 0.000 2.609 724 N HA -0.080 4.660 4.740 0.000 0.000 0.190 724 N C 1.240 176.782 175.510 0.054 0.000 1.157 724 N CA 1.206 54.327 53.050 0.118 0.000 0.918 724 N CB -0.219 38.371 38.487 0.172 0.000 0.978 724 N HN 0.022 nan 8.380 nan 0.000 0.448 725 S N -0.031 115.610 115.700 -0.099 0.000 2.539 725 S HA 0.166 4.637 4.470 0.000 0.000 0.221 725 S C 0.316 174.675 174.600 -0.402 0.000 0.987 725 S CA -0.511 57.575 58.200 -0.191 0.000 0.929 725 S CB 0.546 63.456 63.200 -0.483 0.000 0.832 725 S HN 0.123 nan 8.310 nan 0.000 0.492 726 L N 4.121 125.113 121.223 -0.385 0.000 2.407 726 L HA 0.241 4.581 4.340 0.000 0.000 0.282 726 L C 0.049 176.729 176.870 -0.318 0.000 1.110 726 L CA 0.141 54.759 54.840 -0.371 0.000 0.863 726 L CB -0.116 41.648 42.059 -0.492 0.000 1.207 726 L HN -0.089 nan 8.230 nan 0.000 0.454 727 K N 4.227 124.486 120.400 -0.236 0.000 2.202 727 K HA 0.198 4.518 4.320 0.000 0.000 0.264 727 K C -0.251 176.227 176.600 -0.203 0.000 1.010 727 K CA -0.391 55.778 56.287 -0.198 0.000 0.940 727 K CB 0.987 33.404 32.500 -0.139 0.000 0.983 727 K HN 0.627 nan 8.250 nan 0.000 0.475 728 Q N -0.607 119.074 119.800 -0.197 0.000 2.204 728 Q HA 0.458 4.798 4.340 0.000 0.000 0.254 728 Q C 0.238 176.096 176.000 -0.237 0.000 0.981 728 Q CA 0.062 55.734 55.803 -0.220 0.000 0.897 728 Q CB 1.719 30.332 28.738 -0.209 0.000 1.273 728 Q HN 0.847 nan 8.270 nan 0.000 0.464 729 G N 0.076 108.690 108.800 -0.310 0.000 2.466 729 G HA2 -0.264 3.697 3.960 0.000 0.000 0.218 729 G HA3 -0.264 3.697 3.960 0.000 0.000 0.218 729 G C -1.563 173.058 174.900 -0.465 0.000 1.237 729 G CA -0.670 44.189 45.100 -0.402 0.000 0.954 729 G HN 0.489 nan 8.290 nan 0.000 0.580 730 Y N 2.560 122.736 120.300 -0.207 0.000 2.383 730 Y HA 0.728 5.278 4.550 0.001 0.000 0.344 730 Y C 1.180 176.909 175.900 -0.285 0.000 0.986 730 Y CA -0.174 57.750 58.100 -0.293 0.000 1.175 730 Y CB 1.103 39.564 38.460 0.001 0.000 1.152 730 Y HN 0.500 nan 8.280 nan 0.000 0.511 731 R N 1.357 121.660 120.500 -0.329 0.000 2.799 731 R HA 0.413 4.754 4.340 0.000 0.000 0.270 731 R C -1.426 174.672 176.300 -0.337 0.000 1.010 731 R CA -1.364 54.595 56.100 -0.234 0.000 0.916 731 R CB 1.504 31.698 30.300 -0.177 0.000 1.228 731 R HN 0.696 nan 8.270 nan 0.000 0.469 732 H N -0.715 118.339 119.070 -0.028 0.000 2.472 732 H HA 0.433 4.989 4.556 0.001 0.000 0.338 732 H C -0.418 174.829 175.328 -0.135 0.000 1.133 732 H CA -0.527 55.478 56.048 -0.072 0.000 1.216 732 H CB 1.900 31.575 29.762 -0.145 0.000 1.497 732 H HN 0.022 nan 8.280 nan 0.000 0.500 733 V N 3.773 123.623 119.914 -0.107 0.000 2.370 733 V HA 0.091 4.211 4.120 0.000 0.000 0.279 733 V C -0.435 175.614 176.094 -0.076 0.000 1.029 733 V CA -0.586 61.653 62.300 -0.101 0.000 0.870 733 V CB 0.428 32.047 31.823 -0.339 0.000 0.984 733 V HN 0.811 nan 8.190 nan 0.000 0.451 734 H N 4.885 123.985 119.070 0.050 0.000 2.705 734 H HA 0.457 5.013 4.556 0.000 0.000 0.291 734 H C -0.100 175.277 175.328 0.081 0.000 1.085 734 H CA -0.299 55.783 56.048 0.057 0.000 1.357 734 H CB 0.555 30.344 29.762 0.046 0.000 1.419 734 H HN 0.511 nan 8.280 nan 0.000 0.462 735 L N 4.571 125.887 121.223 0.155 0.000 2.426 735 L HA 0.185 4.525 4.340 0.000 0.000 0.271 735 L C -0.099 176.897 176.870 0.209 0.000 1.169 735 L CA -0.075 54.867 54.840 0.169 0.000 0.836 735 L CB 0.360 42.498 42.059 0.132 0.000 1.112 735 L HN 0.393 nan 8.230 nan 0.000 0.465 736 L N 1.732 123.065 121.223 0.183 0.000 2.330 736 L HA 0.481 4.821 4.340 0.000 0.000 0.271 736 L C 0.538 177.498 176.870 0.149 0.000 1.013 736 L CA -0.590 54.315 54.840 0.109 0.000 0.816 736 L CB 1.977 44.100 42.059 0.106 0.000 1.287 736 L HN 0.753 nan 8.230 nan 0.000 0.435 737 S N 0.190 115.862 115.700 -0.047 0.000 2.634 737 S HA 0.124 4.595 4.470 0.000 0.000 0.261 737 S C 0.893 175.589 174.600 0.160 0.000 1.271 737 S CA -0.326 57.922 58.200 0.081 0.000 0.985 737 S CB 0.753 63.878 63.200 -0.125 0.000 0.968 737 S HN 0.765 nan 8.310 nan 0.000 0.568 738 K N 0.648 121.105 120.400 0.095 0.000 2.280 738 K HA -0.058 4.262 4.320 0.000 0.000 0.202 738 K C 0.658 177.171 176.600 -0.145 0.000 1.047 738 K CA 1.374 57.509 56.287 -0.253 0.000 0.942 738 K CB -0.581 31.709 32.500 -0.348 0.000 0.739 738 K HN 0.520 nan 8.250 nan 0.000 0.457 739 N N 0.804 119.461 118.700 -0.071 0.000 2.313 739 N HA 0.050 4.790 4.740 0.000 0.000 0.207 739 N C 0.529 176.006 175.510 -0.056 0.000 1.141 739 N CA 0.768 53.777 53.050 -0.068 0.000 0.830 739 N CB 1.026 39.484 38.487 -0.048 0.000 1.008 739 N HN 0.545 nan 8.380 nan 0.000 0.481 740 G N 1.244 110.019 108.800 -0.042 0.000 2.166 740 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 740 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 740 G C -0.448 174.435 174.900 -0.027 0.000 0.986 740 G CA 0.086 45.172 45.100 -0.023 0.000 0.683 740 G HN 0.296 nan 8.290 nan 0.000 0.527 741 D N 0.373 120.738 120.400 -0.059 0.000 2.304 741 D HA 0.336 4.977 4.640 0.000 0.000 0.247 741 D C 0.572 176.804 176.300 -0.113 0.000 1.089 741 D CA 0.035 53.987 54.000 -0.080 0.000 0.910 741 D CB 0.668 41.407 40.800 -0.103 0.000 1.199 741 D HN 0.158 nan 8.370 nan 0.000 0.426 742 Q N 1.447 121.213 119.800 -0.058 0.000 2.323 742 Q HA 0.069 4.410 4.340 0.000 0.000 0.257 742 Q C -0.356 175.652 176.000 0.013 0.000 1.022 742 Q CA -0.196 55.600 55.803 -0.012 0.000 0.919 742 Q CB 0.514 29.261 28.738 0.016 0.000 1.220 742 Q HN 0.362 nan 8.270 nan 0.000 0.427 743 H N 4.768 123.883 119.070 0.076 0.000 2.722 743 H HA 0.043 4.599 4.556 0.000 0.000 0.328 743 H C -1.262 174.107 175.328 0.069 0.000 1.067 743 H CA -1.696 54.391 56.048 0.066 0.000 1.447 743 H CB 0.895 30.693 29.762 0.061 0.000 1.469 743 H HN 0.446 nan 8.280 nan 0.000 0.544 744 P HA -0.146 nan 4.420 nan 0.000 0.214 744 P C 0.658 178.025 177.300 0.112 0.000 1.169 744 P CA 1.378 64.554 63.100 0.127 0.000 0.908 744 P CB 0.325 32.083 31.700 0.097 0.000 0.791 745 S N -1.725 114.020 115.700 0.075 0.000 2.593 745 S HA 0.468 4.938 4.470 0.000 0.000 0.236 745 S C 0.789 175.375 174.600 -0.024 0.000 0.991 745 S CA -0.255 57.957 58.200 0.019 0.000 0.963 745 S CB 0.213 63.415 63.200 0.003 0.000 0.865 745 S HN 0.292 nan 8.310 nan 0.000 0.488 746 A N 2.670 125.495 122.820 0.007 0.000 2.302 746 A HA 0.616 4.936 4.320 0.000 0.000 0.295 746 A C 0.571 178.127 177.584 -0.046 0.000 1.235 746 A CA -0.271 51.744 52.037 -0.036 0.000 0.876 746 A CB -0.032 18.930 19.000 -0.062 0.000 1.133 746 A HN 0.345 nan 8.150 nan 0.000 0.533 747 T N 0.111 114.605 114.554 -0.099 0.000 2.841 747 T HA 0.740 5.090 4.350 0.000 0.000 0.296 747 T C -0.627 174.052 174.700 -0.036 0.000 1.166 747 T CA -0.831 61.184 62.100 -0.142 0.000 1.007 747 T CB 1.061 69.772 68.868 -0.262 0.000 1.253 747 T HN 0.413 nan 8.240 nan 0.000 0.511 748 L N 1.011 122.219 121.223 -0.025 0.000 2.354 748 L HA 0.685 5.025 4.340 0.000 0.000 0.269 748 L C -1.420 175.505 176.870 0.092 0.000 1.005 748 L CA -1.028 53.822 54.840 0.017 0.000 0.819 748 L CB 2.171 44.145 42.059 -0.141 0.000 1.311 748 L HN 0.727 nan 8.230 nan 0.000 0.423 749 F N 3.856 123.771 119.950 -0.059 0.000 2.426 749 F HA 0.616 5.144 4.527 0.001 0.000 0.348 749 F C -0.322 175.388 175.800 -0.150 0.000 1.124 749 F CA -0.633 57.243 58.000 -0.206 0.000 1.008 749 F CB 1.309 40.203 39.000 -0.176 0.000 1.139 749 F HN 0.126 nan 8.300 nan 0.000 0.452 750 V N 2.675 122.173 119.914 -0.693 0.000 3.158 750 V HA 0.707 4.827 4.120 0.000 0.000 0.311 750 V C -1.548 174.178 176.094 -0.613 0.000 1.181 750 V CA -1.217 60.774 62.300 -0.516 0.000 1.054 750 V CB 1.949 33.554 31.823 -0.363 0.000 1.085 750 V HN 0.743 nan 8.190 nan 0.000 0.446 751 K N 1.254 121.402 120.400 -0.419 0.000 2.502 751 K HA 0.750 5.071 4.320 0.000 0.000 0.254 751 K C -1.639 174.768 176.600 -0.323 0.000 0.947 751 K CA -0.432 55.562 56.287 -0.490 0.000 0.834 751 K CB 1.433 33.590 32.500 -0.572 0.000 1.112 751 K HN 0.801 nan 8.250 nan 0.000 0.427 752 I N 2.855 123.239 120.570 -0.310 0.000 2.460 752 I HA 0.404 4.574 4.170 0.000 0.000 0.298 752 I C -0.569 175.410 176.117 -0.229 0.000 0.989 752 I CA -0.476 60.695 61.300 -0.215 0.000 1.173 752 I CB 2.089 39.974 38.000 -0.192 0.000 1.338 752 I HN 0.720 nan 8.210 nan 0.000 0.456 753 S N 6.866 122.461 115.700 -0.175 0.000 2.548 753 S HA 0.730 5.200 4.470 0.000 0.000 0.276 753 S C -1.097 173.436 174.600 -0.112 0.000 1.129 753 S CA -0.674 57.431 58.200 -0.159 0.000 0.931 753 S CB 1.324 64.436 63.200 -0.147 0.000 1.068 753 S HN 0.469 nan 8.310 nan 0.000 0.480 754 I N 3.094 123.600 120.570 -0.106 0.000 2.436 754 I HA 0.488 4.658 4.170 0.000 0.000 0.289 754 I C -0.152 175.967 176.117 0.005 0.000 1.010 754 I CA -0.430 60.847 61.300 -0.038 0.000 1.098 754 I CB 1.984 39.927 38.000 -0.096 0.000 1.266 754 I HN 0.738 nan 8.210 nan 0.000 0.434 755 Q N 3.789 123.617 119.800 0.048 0.000 2.857 755 Q HA 0.518 4.858 4.340 0.000 0.000 0.319 755 Q C -1.696 174.333 176.000 0.048 0.000 0.963 755 Q CA -1.087 54.734 55.803 0.031 0.000 0.770 755 Q CB 1.953 30.696 28.738 0.008 0.000 1.492 755 Q HN 0.437 nan 8.270 nan 0.000 0.493 756 D N 0.000 120.415 120.400 0.025 0.000 6.856 756 D HA 0.000 4.640 4.640 0.000 0.000 0.175 756 D CA 0.000 54.009 54.000 0.015 0.000 0.868 756 D CB 0.000 40.805 40.800 0.009 0.000 0.688 756 D HN 0.000 nan 8.370 nan 0.000 0.683