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 1z7q_1_i DATA FIRST_RESID 1002 DATA SEQUENCE PPKRAALIQN LRDSYTETSS FAVIEEWAAG TLQEIEGIAK AAAEAHGVIR DATA SEQUENCE NSTYGRAQAE KSPEQLLGVL QRYQDLCHNV YCQAETIRTV IAIRIPEHKE DATA SEQUENCE EDNLGVAVQH AVLKIIDELE IKTLGSGEKS GSGGAPTPIG MYALREYLSA DATA SEQUENCE RSTVEDKLLG VDAESGKTKG GGSQSPSLLL ELRQIDADFM LKVELATTHL DATA SEQUENCE STMVRAVINA YLLNWKKLIQ PRTGSDHMVS 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 1002 P HA 0.000 nan 4.420 nan 0.000 0.216 1002 P C 0.000 177.303 177.300 0.005 0.000 1.155 1002 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1002 P CB 0.000 31.703 31.700 0.004 0.000 0.726 1003 P HA 0.056 nan 4.420 nan 0.000 0.230 1003 P C 1.319 178.623 177.300 0.006 0.000 1.168 1003 P CA 0.658 63.761 63.100 0.005 0.000 0.793 1003 P CB 0.967 32.670 31.700 0.005 0.000 0.851 1004 K N 0.529 120.933 120.400 0.007 0.000 2.137 1004 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 1004 K C 2.281 178.886 176.600 0.008 0.000 1.052 1004 K CA 0.380 56.671 56.287 0.007 0.000 0.961 1004 K CB 0.068 32.572 32.500 0.007 0.000 0.741 1004 K HN -0.122 nan 8.250 nan 0.000 0.452 1005 R N 0.071 120.576 120.500 0.007 0.000 2.148 1005 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 1005 R C 2.215 178.521 176.300 0.008 0.000 1.103 1005 R CA 1.136 57.240 56.100 0.008 0.000 0.983 1005 R CB -0.174 30.130 30.300 0.007 0.000 0.874 1005 R HN 0.191 nan 8.270 nan 0.000 0.451 1006 A N 1.084 123.909 122.820 0.008 0.000 1.929 1006 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 1006 A C 2.314 179.905 177.584 0.011 0.000 1.176 1006 A CA 1.336 53.378 52.037 0.009 0.000 0.628 1006 A CB -0.489 18.516 19.000 0.007 0.000 0.816 1006 A HN 0.358 nan 8.150 nan 0.000 0.444 1007 A N 0.220 123.047 122.820 0.011 0.000 1.845 1007 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 1007 A C 2.149 179.743 177.584 0.015 0.000 1.195 1007 A CA 1.537 53.582 52.037 0.013 0.000 0.616 1007 A CB -0.835 18.172 19.000 0.012 0.000 0.832 1007 A HN 0.457 nan 8.150 nan 0.000 0.443 1008 L N -0.483 120.748 121.223 0.014 0.000 1.997 1008 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 1008 L C 2.551 179.432 176.870 0.018 0.000 1.074 1008 L CA 1.819 56.669 54.840 0.016 0.000 0.763 1008 L CB -0.635 41.432 42.059 0.013 0.000 0.890 1008 L HN 0.416 nan 8.230 nan 0.000 0.434 1009 I N -0.892 119.686 120.570 0.015 0.000 2.361 1009 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 1009 I C 2.622 178.752 176.117 0.021 0.000 1.133 1009 I CA 0.866 62.175 61.300 0.015 0.000 1.413 1009 I CB -0.193 37.814 38.000 0.011 0.000 1.073 1009 I HN 0.356 nan 8.210 nan 0.000 0.424 1010 Q N 1.578 121.390 119.800 0.021 0.000 2.016 1010 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 1010 Q C 1.918 177.937 176.000 0.032 0.000 0.978 1010 Q CA 1.792 57.609 55.803 0.024 0.000 0.833 1010 Q CB -0.203 28.547 28.738 0.020 0.000 0.895 1010 Q HN 0.396 nan 8.270 nan 0.000 0.427 1011 N N 0.153 118.872 118.700 0.032 0.000 2.149 1011 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 1011 N C 1.785 177.331 175.510 0.059 0.000 1.019 1011 N CA 1.107 54.181 53.050 0.040 0.000 0.857 1011 N CB -0.362 38.146 38.487 0.035 0.000 0.997 1011 N HN 0.280 nan 8.380 nan 0.000 0.426 1012 L N 0.979 122.235 121.223 0.054 0.000 1.989 1012 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 1012 L C 2.257 179.186 176.870 0.098 0.000 1.071 1012 L CA 1.371 56.251 54.840 0.067 0.000 0.749 1012 L CB -0.162 41.914 42.059 0.028 0.000 0.890 1012 L HN 0.142 nan 8.230 nan 0.000 0.431 1013 R N -0.544 119.999 120.500 0.072 0.000 2.280 1013 R HA -0.090 4.250 4.340 -0.000 0.000 0.207 1013 R C 1.301 177.656 176.300 0.091 0.000 1.043 1013 R CA 0.622 56.771 56.100 0.083 0.000 1.006 1013 R CB -0.102 30.230 30.300 0.054 0.000 0.885 1013 R HN 0.428 nan 8.270 nan 0.000 0.467 1014 D N -0.427 120.020 120.400 0.079 0.000 2.305 1014 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 1014 D C 1.418 177.751 176.300 0.056 0.000 0.974 1014 D CA 0.779 54.813 54.000 0.057 0.000 0.871 1014 D CB 0.318 41.141 40.800 0.039 0.000 0.947 1014 D HN 0.014 nan 8.370 nan 0.000 0.516 1015 S N -0.173 115.589 115.700 0.104 0.000 2.414 1015 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 1015 S C 0.235 174.818 174.600 -0.028 0.000 1.022 1015 S CA 0.572 58.819 58.200 0.077 0.000 0.958 1015 S CB 0.091 63.427 63.200 0.227 0.000 0.797 1015 S HN 0.238 nan 8.310 nan 0.000 0.493 1016 Y N 2.223 122.527 120.300 0.007 0.000 2.787 1016 Y HA 0.321 4.871 4.550 -0.000 0.000 0.352 1016 Y C 0.728 176.638 175.900 0.016 0.000 1.027 1016 Y CA -1.328 56.776 58.100 0.007 0.000 1.219 1016 Y CB -0.002 38.461 38.460 0.005 0.000 1.110 1016 Y HN 0.064 nan 8.280 nan 0.000 0.614 1017 T N -3.227 111.383 114.554 0.095 0.000 2.770 1017 T HA 0.094 4.444 4.350 -0.000 0.000 0.281 1017 T C 1.256 176.013 174.700 0.095 0.000 0.981 1017 T CA -0.503 61.647 62.100 0.083 0.000 0.955 1017 T CB 1.149 70.045 68.868 0.046 0.000 1.060 1017 T HN 0.483 nan 8.240 nan 0.000 0.531 1018 E N -0.005 120.255 120.200 0.100 0.000 2.204 1018 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 1018 E C 1.938 178.600 176.600 0.104 0.000 0.989 1018 E CA 1.166 57.644 56.400 0.130 0.000 0.824 1018 E CB -0.677 29.105 29.700 0.137 0.000 0.756 1018 E HN 0.783 nan 8.360 nan 0.000 0.477 1019 T N 0.329 114.921 114.554 0.064 0.000 2.788 1019 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 1019 T C 2.015 176.731 174.700 0.026 0.000 1.044 1019 T CA 1.378 63.517 62.100 0.065 0.000 1.139 1019 T CB -0.126 68.759 68.868 0.029 0.000 0.867 1019 T HN 0.113 nan 8.240 nan 0.000 0.454 1020 S N 1.893 117.588 115.700 -0.007 0.000 2.359 1020 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 1020 S C 2.531 177.076 174.600 -0.092 0.000 1.035 1020 S CA 1.547 59.708 58.200 -0.065 0.000 1.018 1020 S CB -0.463 62.692 63.200 -0.074 0.000 0.876 1020 S HN 0.762 nan 8.310 nan 0.000 0.448 1021 S N 1.136 116.807 115.700 -0.048 0.000 2.414 1021 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 1021 S C 1.631 176.054 174.600 -0.295 0.000 1.022 1021 S CA 0.463 58.565 58.200 -0.163 0.000 0.958 1021 S CB -0.633 62.537 63.200 -0.050 0.000 0.797 1021 S HN 0.416 nan 8.310 nan 0.000 0.493 1022 F N 3.250 123.027 119.950 -0.287 0.000 2.234 1022 F HA 0.251 4.778 4.527 0.000 0.000 0.299 1022 F C 2.409 178.019 175.800 -0.317 0.000 1.087 1022 F CA 0.196 58.002 58.000 -0.323 0.000 1.340 1022 F CB -1.012 37.868 39.000 -0.200 0.000 1.031 1022 F HN 0.285 nan 8.300 nan 0.000 0.500 1023 A N -0.028 122.557 122.820 -0.392 0.000 1.902 1023 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 1023 A C 2.328 179.620 177.584 -0.486 0.000 1.181 1023 A CA 2.027 53.792 52.037 -0.453 0.000 0.623 1023 A CB -1.388 17.455 19.000 -0.261 0.000 0.818 1023 A HN 0.235 nan 8.150 nan 0.000 0.443 1024 V N 0.599 120.211 119.914 -0.502 0.000 2.407 1024 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 1024 V C 2.376 177.890 176.094 -0.966 0.000 1.055 1024 V CA 1.677 63.566 62.300 -0.685 0.000 1.049 1024 V CB -0.713 30.663 31.823 -0.745 0.000 0.662 1024 V HN 0.518 nan 8.190 nan 0.000 0.455 1025 I N 0.020 120.093 120.570 -0.827 0.000 2.353 1025 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 1025 I C 2.502 178.380 176.117 -0.397 0.000 1.119 1025 I CA 1.395 62.310 61.300 -0.642 0.000 1.417 1025 I CB -1.138 36.569 38.000 -0.489 0.000 1.078 1025 I HN 0.453 nan 8.210 nan 0.000 0.421 1026 E N 0.540 120.424 120.200 -0.527 0.000 2.077 1026 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 1026 E C 2.023 178.503 176.600 -0.199 0.000 0.989 1026 E CA 1.258 57.423 56.400 -0.391 0.000 0.800 1026 E CB -0.032 29.342 29.700 -0.543 0.000 0.746 1026 E HN 0.328 nan 8.360 nan 0.000 0.452 1027 E N 0.455 120.535 120.200 -0.200 0.000 2.058 1027 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 1027 E C 1.524 178.211 176.600 0.145 0.000 0.997 1027 E CA 1.342 57.719 56.400 -0.039 0.000 0.801 1027 E CB -0.272 29.409 29.700 -0.033 0.000 0.746 1027 E HN 0.291 nan 8.360 nan 0.000 0.450 1028 W N 0.548 121.774 121.300 -0.123 0.000 2.402 1028 W HA 0.142 4.803 4.660 0.000 0.000 0.286 1028 W C 2.388 178.863 176.519 -0.075 0.000 1.221 1028 W CA 0.944 58.234 57.345 -0.091 0.000 1.257 1028 W CB -1.249 28.157 29.460 -0.091 0.000 1.120 1028 W HN 0.251 nan 8.180 nan 0.000 0.551 1029 A N 0.020 122.921 122.820 0.136 0.000 1.902 1029 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 1029 A C 2.099 179.705 177.584 0.037 0.000 1.181 1029 A CA 2.813 54.889 52.037 0.064 0.000 0.623 1029 A CB -0.841 18.164 19.000 0.010 0.000 0.818 1029 A HN 0.126 nan 8.150 nan 0.000 0.443 1030 A N -1.568 121.265 122.820 0.021 0.000 2.417 1030 A HA 0.487 4.807 4.320 -0.000 0.000 0.224 1030 A C 2.333 179.924 177.584 0.010 0.000 2.273 1030 A CA 1.091 53.132 52.037 0.007 0.000 1.018 1030 A CB -1.352 17.640 19.000 -0.013 0.000 1.400 1030 A HN 0.754 nan 8.150 nan 0.000 0.580 1031 G N -0.293 108.511 108.800 0.007 0.000 2.672 1031 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 1031 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 1031 G C 1.496 176.400 174.900 0.007 0.000 1.238 1031 G CA 2.192 47.295 45.100 0.005 0.000 0.791 1031 G HN 0.462 nan 8.290 nan 0.000 0.606 1032 T N 1.066 115.638 114.554 0.029 0.000 2.803 1032 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 1032 T C 2.366 177.031 174.700 -0.059 0.000 1.052 1032 T CA 0.939 63.027 62.100 -0.020 0.000 1.136 1032 T CB -0.134 68.714 68.868 -0.033 0.000 0.864 1032 T HN 0.131 nan 8.240 nan 0.000 0.467 1033 L N 0.367 121.573 121.223 -0.029 0.000 2.072 1033 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 1033 L C 2.829 179.683 176.870 -0.027 0.000 1.079 1033 L CA 1.272 56.089 54.840 -0.038 0.000 0.752 1033 L CB -0.389 41.663 42.059 -0.012 0.000 0.906 1033 L HN 0.313 nan 8.230 nan 0.000 0.436 1034 Q N -0.592 119.198 119.800 -0.015 0.000 2.167 1034 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 1034 Q C 1.957 177.949 176.000 -0.013 0.000 0.970 1034 Q CA 1.441 57.237 55.803 -0.011 0.000 0.855 1034 Q CB -0.017 28.717 28.738 -0.007 0.000 0.911 1034 Q HN 0.287 nan 8.270 nan 0.000 0.438 1035 E N 1.298 121.487 120.200 -0.019 0.000 2.077 1035 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 1035 E C 1.632 178.223 176.600 -0.014 0.000 0.989 1035 E CA 1.204 57.594 56.400 -0.017 0.000 0.800 1035 E CB -0.190 29.495 29.700 -0.026 0.000 0.746 1035 E HN 0.365 nan 8.360 nan 0.000 0.452 1036 I N 0.541 121.095 120.570 -0.027 0.000 2.252 1036 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 1036 I C 2.531 178.645 176.117 -0.004 0.000 1.102 1036 I CA 1.601 62.892 61.300 -0.015 0.000 1.385 1036 I CB -0.387 37.586 38.000 -0.044 0.000 1.064 1036 I HN 0.266 nan 8.210 nan 0.000 0.414 1037 E N 1.283 121.476 120.200 -0.012 0.000 2.265 1037 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 1037 E C 2.177 178.774 176.600 -0.004 0.000 0.996 1037 E CA 1.226 57.621 56.400 -0.008 0.000 0.832 1037 E CB -0.093 29.601 29.700 -0.009 0.000 0.756 1037 E HN 0.486 nan 8.360 nan 0.000 0.491 1038 G N 1.091 109.890 108.800 -0.001 0.000 2.395 1038 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 1038 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 1038 G C 1.553 176.457 174.900 0.007 0.000 1.177 1038 G CA 0.548 45.649 45.100 0.002 0.000 0.794 1038 G HN 0.262 nan 8.290 nan 0.000 0.532 1039 I N 1.595 122.175 120.570 0.017 0.000 2.567 1039 I HA -0.137 4.033 4.170 -0.000 0.000 0.257 1039 I C 3.138 179.261 176.117 0.009 0.000 1.184 1039 I CA 0.553 61.871 61.300 0.029 0.000 1.451 1039 I CB -0.078 37.968 38.000 0.077 0.000 1.089 1039 I HN 0.250 nan 8.210 nan 0.000 0.441 1040 A N 2.217 125.039 122.820 0.002 0.000 1.845 1040 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 1040 A C 2.328 179.900 177.584 -0.020 0.000 1.195 1040 A CA 1.974 54.002 52.037 -0.015 0.000 0.616 1040 A CB -0.474 18.518 19.000 -0.013 0.000 0.832 1040 A HN 0.515 nan 8.150 nan 0.000 0.443 1041 K N -0.586 119.807 120.400 -0.010 0.000 2.365 1041 K HA 0.328 4.648 4.320 -0.000 0.000 0.197 1041 K C 1.858 178.457 176.600 -0.001 0.000 1.042 1041 K CA 0.941 57.224 56.287 -0.007 0.000 0.987 1041 K CB -0.258 32.240 32.500 -0.004 0.000 0.779 1041 K HN 0.260 nan 8.250 nan 0.000 0.484 1042 A N 1.897 124.717 122.820 0.000 0.000 1.933 1042 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 1042 A C 2.336 179.923 177.584 0.005 0.000 1.175 1042 A CA 1.653 53.694 52.037 0.005 0.000 0.628 1042 A CB -0.495 18.510 19.000 0.008 0.000 0.814 1042 A HN 0.468 nan 8.150 nan 0.000 0.444 1043 A N -1.197 121.620 122.820 -0.006 0.000 2.238 1043 A HA 0.565 4.885 4.320 -0.000 0.000 0.210 1043 A C 2.136 179.730 177.584 0.016 0.000 1.179 1043 A CA 1.101 53.135 52.037 -0.005 0.000 0.827 1043 A CB -0.446 18.527 19.000 -0.044 0.000 0.856 1043 A HN 0.780 nan 8.150 nan 0.000 0.488 1044 A N 1.247 124.068 122.820 0.003 0.000 1.898 1044 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 1044 A C 1.923 179.536 177.584 0.048 0.000 1.183 1044 A CA 1.428 53.466 52.037 0.002 0.000 0.622 1044 A CB -0.436 18.553 19.000 -0.018 0.000 0.824 1044 A HN 0.686 nan 8.150 nan 0.000 0.444 1045 E N -0.246 119.977 120.200 0.039 0.000 2.216 1045 E HA 0.146 4.496 4.350 -0.000 0.000 0.192 1045 E C 1.820 178.454 176.600 0.056 0.000 0.988 1045 E CA 0.746 57.173 56.400 0.045 0.000 0.834 1045 E CB -0.300 29.416 29.700 0.027 0.000 0.772 1045 E HN 0.430 nan 8.360 nan 0.000 0.479 1046 A N 1.719 124.573 122.820 0.056 0.000 2.014 1046 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 1046 A C 2.089 179.718 177.584 0.076 0.000 1.163 1046 A CA 1.358 53.426 52.037 0.052 0.000 0.652 1046 A CB -0.798 18.223 19.000 0.036 0.000 0.808 1046 A HN 0.424 nan 8.150 nan 0.000 0.449 1047 H N -0.386 118.685 119.070 0.002 0.000 2.482 1047 H HA 0.019 4.575 4.556 -0.000 0.000 0.286 1047 H C 2.080 177.416 175.328 0.013 0.000 1.017 1047 H CA 1.359 57.410 56.048 0.005 0.000 1.322 1047 H CB -0.182 29.574 29.762 -0.010 0.000 1.426 1047 H HN 0.397 nan 8.280 nan 0.000 0.546 1048 G N 0.424 109.313 108.800 0.149 0.000 2.421 1048 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 1048 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 1048 G C 1.830 176.749 174.900 0.032 0.000 1.143 1048 G CA 0.747 45.906 45.100 0.098 0.000 0.784 1048 G HN 0.306 nan 8.290 nan 0.000 0.541 1049 V N 1.508 121.439 119.914 0.028 0.000 2.261 1049 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 1049 V C 2.751 178.858 176.094 0.021 0.000 1.047 1049 V CA 1.524 63.837 62.300 0.023 0.000 1.015 1049 V CB -0.438 31.401 31.823 0.026 0.000 0.642 1049 V HN 0.386 nan 8.190 nan 0.000 0.446 1050 I N -0.059 120.514 120.570 0.004 0.000 2.567 1050 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 1050 I C 2.654 178.760 176.117 -0.018 0.000 1.184 1050 I CA 1.480 62.798 61.300 0.030 0.000 1.451 1050 I CB -0.462 37.524 38.000 -0.024 0.000 1.089 1050 I HN 0.268 nan 8.210 nan 0.000 0.441 1051 R N 1.446 121.899 120.500 -0.079 0.000 2.148 1051 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 1051 R C 0.751 177.049 176.300 -0.003 0.000 1.088 1051 R CA 1.047 57.109 56.100 -0.064 0.000 0.985 1051 R CB 0.083 30.351 30.300 -0.054 0.000 0.880 1051 R HN 0.350 nan 8.270 nan 0.000 0.451 1052 N N 0.545 119.254 118.700 0.016 0.000 2.380 1052 N HA 0.113 4.853 4.740 -0.000 0.000 0.255 1052 N C -1.107 174.427 175.510 0.039 0.000 1.158 1052 N CA 0.055 53.120 53.050 0.025 0.000 0.878 1052 N CB 1.445 39.944 38.487 0.021 0.000 1.138 1052 N HN -0.007 nan 8.380 nan 0.000 0.509 1053 S N -0.508 115.234 115.700 0.070 0.000 2.599 1053 S HA 0.526 4.996 4.470 -0.000 0.000 0.294 1053 S C -0.118 174.570 174.600 0.146 0.000 1.094 1053 S CA -0.532 57.723 58.200 0.093 0.000 0.931 1053 S CB 2.387 65.656 63.200 0.115 0.000 1.093 1053 S HN -0.007 nan 8.310 nan 0.000 0.488 1054 T N 2.571 117.189 114.554 0.107 0.000 2.770 1054 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 1054 T C -1.271 173.514 174.700 0.142 0.000 0.988 1054 T CA -0.228 61.950 62.100 0.130 0.000 0.957 1054 T CB 0.150 69.053 68.868 0.059 0.000 0.930 1054 T HN 0.387 nan 8.240 nan 0.000 0.443 1055 Y N 1.806 122.101 120.300 -0.008 0.000 2.316 1055 Y HA 0.591 5.141 4.550 -0.000 0.000 0.331 1055 Y C 0.955 176.851 175.900 -0.007 0.000 1.083 1055 Y CA -0.136 57.960 58.100 -0.008 0.000 1.206 1055 Y CB 1.181 39.637 38.460 -0.008 0.000 1.195 1055 Y HN 0.837 nan 8.280 nan 0.000 0.497 1056 G N 2.078 110.904 108.800 0.043 0.000 3.015 1056 G HA2 0.279 4.239 3.960 -0.000 0.000 0.281 1056 G HA3 0.279 4.239 3.960 -0.000 0.000 0.281 1056 G C 0.307 175.219 174.900 0.019 0.000 1.386 1056 G CA -0.915 44.202 45.100 0.028 0.000 0.959 1056 G HN 0.599 nan 8.290 nan 0.000 0.522 1057 R N -0.719 119.788 120.500 0.011 0.000 2.159 1057 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 1057 R C 2.506 178.799 176.300 -0.011 0.000 1.131 1057 R CA 1.870 57.974 56.100 0.007 0.000 0.982 1057 R CB -0.398 29.903 30.300 0.002 0.000 0.868 1057 R HN 0.500 nan 8.270 nan 0.000 0.453 1058 A N 0.616 123.418 122.820 -0.030 0.000 1.940 1058 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 1058 A C 1.885 179.430 177.584 -0.065 0.000 1.176 1058 A CA 1.420 53.429 52.037 -0.047 0.000 0.631 1058 A CB -0.278 18.688 19.000 -0.058 0.000 0.814 1058 A HN 0.405 nan 8.150 nan 0.000 0.446 1059 Q N -0.742 118.999 119.800 -0.098 0.000 2.472 1059 Q HA 0.310 4.650 4.340 -0.000 0.000 0.208 1059 Q C 1.703 177.687 176.000 -0.027 0.000 0.958 1059 Q CA 0.866 56.591 55.803 -0.130 0.000 0.932 1059 Q CB -0.238 28.278 28.738 -0.369 0.000 1.007 1059 Q HN 0.649 nan 8.270 nan 0.000 0.508 1060 A N 0.233 123.053 122.820 -0.000 0.000 2.238 1060 A HA 0.034 4.354 4.320 -0.000 0.000 0.210 1060 A C 0.964 178.542 177.584 -0.009 0.000 1.179 1060 A CA 0.150 52.195 52.037 0.013 0.000 0.827 1060 A CB 0.242 19.255 19.000 0.022 0.000 0.856 1060 A HN 0.219 nan 8.150 nan 0.000 0.488 1061 E N -0.133 120.056 120.200 -0.018 0.000 2.437 1061 E HA 0.188 4.538 4.350 -0.000 0.000 0.195 1061 E C -0.219 176.368 176.600 -0.023 0.000 1.029 1061 E CA -0.030 56.358 56.400 -0.020 0.000 0.948 1061 E CB 0.214 29.902 29.700 -0.020 0.000 1.082 1061 E HN 0.408 nan 8.360 nan 0.000 0.456 1062 K N 0.258 120.644 120.400 -0.023 0.000 2.622 1062 K HA 0.210 4.530 4.320 -0.000 0.000 0.273 1062 K C -1.599 174.992 176.600 -0.014 0.000 0.957 1062 K CA -0.408 55.867 56.287 -0.020 0.000 0.861 1062 K CB 1.812 34.299 32.500 -0.023 0.000 1.405 1062 K HN -0.137 nan 8.250 nan 0.000 0.406 1063 S N 3.871 119.567 115.700 -0.008 0.000 2.438 1063 S HA 0.337 4.807 4.470 -0.000 0.000 0.293 1063 S C -2.456 172.167 174.600 0.038 0.000 1.141 1063 S CA -1.131 57.075 58.200 0.010 0.000 1.080 1063 S CB 1.102 64.301 63.200 -0.003 0.000 0.978 1063 S HN 0.403 nan 8.310 nan 0.000 0.479 1064 P HA 0.014 nan 4.420 nan 0.000 0.254 1064 P C 0.158 177.499 177.300 0.068 0.000 1.186 1064 P CA 0.251 63.389 63.100 0.062 0.000 0.868 1064 P CB 0.294 32.049 31.700 0.092 0.000 0.856 1065 E N 2.126 122.352 120.200 0.042 0.000 2.209 1065 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 1065 E C 1.906 178.528 176.600 0.038 0.000 0.993 1065 E CA 0.960 57.384 56.400 0.040 0.000 0.819 1065 E CB 0.007 29.722 29.700 0.025 0.000 0.745 1065 E HN 0.607 nan 8.360 nan 0.000 0.477 1066 Q N 0.811 120.631 119.800 0.032 0.000 2.119 1066 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 1066 Q C 2.137 178.151 176.000 0.024 0.000 0.972 1066 Q CA 1.002 56.821 55.803 0.026 0.000 0.847 1066 Q CB 0.060 28.811 28.738 0.021 0.000 0.903 1066 Q HN 0.316 nan 8.270 nan 0.000 0.433 1067 L N 0.289 121.530 121.223 0.030 0.000 2.109 1067 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 1067 L C 2.366 179.230 176.870 -0.009 0.000 1.086 1067 L CA 0.705 55.541 54.840 -0.007 0.000 0.760 1067 L CB -0.449 41.598 42.059 -0.019 0.000 0.910 1067 L HN 0.313 nan 8.230 nan 0.000 0.437 1068 L N -0.112 121.143 121.223 0.052 0.000 2.265 1068 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 1068 L C 2.575 179.474 176.870 0.048 0.000 1.117 1068 L CA 0.983 55.867 54.840 0.072 0.000 0.782 1068 L CB -0.979 41.137 42.059 0.094 0.000 0.914 1068 L HN 0.299 nan 8.230 nan 0.000 0.441 1069 G N -0.565 108.256 108.800 0.035 0.000 2.421 1069 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 1069 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 1069 G C 1.549 176.468 174.900 0.032 0.000 1.143 1069 G CA 0.570 45.689 45.100 0.032 0.000 0.784 1069 G HN 0.163 nan 8.290 nan 0.000 0.541 1070 V N 0.882 120.808 119.914 0.021 0.000 2.300 1070 V HA 0.012 4.132 4.120 -0.000 0.000 0.241 1070 V C 2.806 178.930 176.094 0.050 0.000 1.034 1070 V CA 0.993 63.306 62.300 0.022 0.000 1.021 1070 V CB -0.504 31.313 31.823 -0.010 0.000 0.662 1070 V HN 0.291 nan 8.190 nan 0.000 0.458 1071 L N 0.103 121.339 121.223 0.022 0.000 2.189 1071 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 1071 L C 2.548 179.499 176.870 0.134 0.000 1.097 1071 L CA 1.573 56.456 54.840 0.071 0.000 0.764 1071 L CB -0.458 41.614 42.059 0.022 0.000 0.900 1071 L HN 0.425 nan 8.230 nan 0.000 0.436 1072 Q N 0.495 120.350 119.800 0.092 0.000 2.089 1072 Q HA -0.155 4.185 4.340 -0.000 0.000 0.195 1072 Q C 2.255 178.298 176.000 0.072 0.000 0.963 1072 Q CA 1.292 57.141 55.803 0.077 0.000 0.834 1072 Q CB -0.129 28.644 28.738 0.058 0.000 0.906 1072 Q HN 0.225 nan 8.270 nan 0.000 0.452 1073 R N -1.093 119.451 120.500 0.074 0.000 2.152 1073 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 1073 R C 1.886 178.238 176.300 0.087 0.000 1.117 1073 R CA 1.388 57.525 56.100 0.062 0.000 0.981 1073 R CB -0.295 30.037 30.300 0.054 0.000 0.870 1073 R HN 0.420 nan 8.270 nan 0.000 0.451 1074 Y N 0.862 121.152 120.300 -0.015 0.000 2.176 1074 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 1074 Y C 2.382 178.265 175.900 -0.028 0.000 1.122 1074 Y CA 1.792 59.877 58.100 -0.024 0.000 1.128 1074 Y CB -0.460 37.986 38.460 -0.022 0.000 1.005 1074 Y HN 0.066 nan 8.280 nan 0.000 0.509 1075 Q N 0.195 119.976 119.800 -0.031 0.000 2.197 1075 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 1075 Q C 1.510 177.427 176.000 -0.139 0.000 0.984 1075 Q CA 2.123 57.834 55.803 -0.154 0.000 0.869 1075 Q CB -0.204 28.506 28.738 -0.047 0.000 0.906 1075 Q HN 0.576 nan 8.270 nan 0.000 0.426 1076 D N 0.435 120.799 120.400 -0.061 0.000 2.097 1076 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 1076 D C 2.003 178.259 176.300 -0.073 0.000 0.984 1076 D CA 0.995 54.980 54.000 -0.025 0.000 0.826 1076 D CB -0.176 40.616 40.800 -0.012 0.000 0.973 1076 D HN 0.317 nan 8.370 nan 0.000 0.460 1077 L N 0.620 121.768 121.223 -0.125 0.000 2.046 1077 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 1077 L C 2.433 179.193 176.870 -0.183 0.000 1.077 1077 L CA 1.398 56.149 54.840 -0.149 0.000 0.747 1077 L CB -0.203 41.770 42.059 -0.144 0.000 0.896 1077 L HN 0.024 nan 8.230 nan 0.000 0.432 1078 C N -0.413 118.710 119.300 -0.295 0.000 2.413 1078 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 1078 C C 2.621 177.578 174.990 -0.055 0.000 1.236 1078 C CA 1.290 60.156 59.018 -0.254 0.000 1.735 1078 C CB -1.461 26.037 27.740 -0.403 0.000 2.031 1078 C HN 0.726 nan 8.230 nan 0.000 0.474 1079 H N 1.272 120.240 119.070 -0.169 0.000 2.265 1079 H HA -0.189 4.367 4.556 -0.000 0.000 0.293 1079 H C 2.062 177.395 175.328 0.008 0.000 1.089 1079 H CA 2.052 58.046 56.048 -0.089 0.000 1.244 1079 H CB -0.158 29.546 29.762 -0.097 0.000 1.355 1079 H HN 0.474 nan 8.280 nan 0.000 0.485 1080 N N 0.522 119.199 118.700 -0.038 0.000 2.025 1080 N HA -0.160 4.580 4.740 -0.000 0.000 0.194 1080 N C 2.228 177.779 175.510 0.069 0.000 1.044 1080 N CA 1.381 54.385 53.050 -0.077 0.000 0.851 1080 N CB -0.782 37.641 38.487 -0.106 0.000 1.036 1080 N HN 0.210 nan 8.380 nan 0.000 0.422 1081 V N 1.321 121.251 119.914 0.027 0.000 2.231 1081 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 1081 V C 2.152 178.343 176.094 0.161 0.000 1.058 1081 V CA 1.858 64.173 62.300 0.025 0.000 1.022 1081 V CB -0.845 30.860 31.823 -0.197 0.000 0.640 1081 V HN 0.307 nan 8.190 nan 0.000 0.445 1082 Y N -0.152 120.173 120.300 0.043 0.000 2.241 1082 Y HA -0.333 4.217 4.550 0.000 0.000 0.286 1082 Y C 2.436 178.410 175.900 0.124 0.000 1.166 1082 Y CA 2.071 60.218 58.100 0.078 0.000 1.203 1082 Y CB -0.352 38.140 38.460 0.053 0.000 0.977 1082 Y HN 0.315 nan 8.280 nan 0.000 0.529 1083 C N -0.128 119.342 119.300 0.283 0.000 2.492 1083 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 1083 C C 2.451 177.512 174.990 0.119 0.000 1.335 1083 C CA 0.934 60.075 59.018 0.204 0.000 1.734 1083 C CB -0.884 26.992 27.740 0.227 0.000 2.027 1083 C HN 0.596 nan 8.230 nan 0.000 0.496 1084 Q N 0.985 120.886 119.800 0.168 0.000 2.297 1084 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 1084 Q C 2.357 178.440 176.000 0.139 0.000 0.962 1084 Q CA 1.414 57.315 55.803 0.164 0.000 0.879 1084 Q CB -0.200 28.743 28.738 0.341 0.000 0.947 1084 Q HN 0.737 nan 8.270 nan 0.000 0.462 1085 A N 1.387 124.328 122.820 0.202 0.000 1.854 1085 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 1085 A C 1.909 179.483 177.584 -0.016 0.000 1.192 1085 A CA 0.886 53.007 52.037 0.140 0.000 0.611 1085 A CB -0.226 18.838 19.000 0.108 0.000 0.832 1085 A HN 0.111 nan 8.150 nan 0.000 0.442 1086 E N 0.015 120.151 120.200 -0.108 0.000 2.273 1086 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 1086 E C 1.956 178.550 176.600 -0.011 0.000 1.002 1086 E CA 1.573 57.910 56.400 -0.105 0.000 0.828 1086 E CB -0.638 28.987 29.700 -0.126 0.000 0.747 1086 E HN 0.619 nan 8.360 nan 0.000 0.491 1087 T N 1.001 115.574 114.554 0.032 0.000 2.732 1087 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 1087 T C 2.097 176.837 174.700 0.067 0.000 1.040 1087 T CA 0.668 62.831 62.100 0.106 0.000 1.145 1087 T CB -0.122 68.778 68.868 0.054 0.000 0.866 1087 T HN 0.132 nan 8.240 nan 0.000 0.427 1088 I N 0.741 121.298 120.570 -0.022 0.000 2.264 1088 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 1088 I C 2.853 178.983 176.117 0.022 0.000 1.111 1088 I CA 1.263 62.547 61.300 -0.028 0.000 1.382 1088 I CB -0.336 37.599 38.000 -0.109 0.000 1.060 1088 I HN 0.136 nan 8.210 nan 0.000 0.418 1089 R N 0.130 120.630 120.500 -0.000 0.000 2.092 1089 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 1089 R C 2.275 178.549 176.300 -0.043 0.000 1.119 1089 R CA 1.780 57.873 56.100 -0.012 0.000 0.970 1089 R CB -0.638 29.643 30.300 -0.031 0.000 0.864 1089 R HN 0.348 nan 8.270 nan 0.000 0.440 1090 T N 0.924 115.430 114.554 -0.081 0.000 2.833 1090 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 1090 T C 1.967 176.574 174.700 -0.154 0.000 1.054 1090 T CA 0.973 62.945 62.100 -0.213 0.000 1.135 1090 T CB -0.069 68.510 68.868 -0.481 0.000 0.869 1090 T HN -0.002 nan 8.240 nan 0.000 0.466 1091 V N 1.034 120.948 119.914 -0.000 0.000 2.427 1091 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 1091 V C 2.229 178.349 176.094 0.044 0.000 1.051 1091 V CA 1.353 63.700 62.300 0.079 0.000 1.048 1091 V CB -0.481 31.425 31.823 0.139 0.000 0.666 1091 V HN 0.498 nan 8.190 nan 0.000 0.456 1092 I N 0.094 120.679 120.570 0.024 0.000 2.364 1092 I HA -0.044 4.126 4.170 -0.000 0.000 0.241 1092 I C 2.733 178.829 176.117 -0.035 0.000 1.082 1092 I CA 1.053 62.355 61.300 0.004 0.000 1.401 1092 I CB -0.770 37.233 38.000 0.006 0.000 1.126 1092 I HN 0.221 nan 8.210 nan 0.000 0.429 1093 A N 1.949 124.740 122.820 -0.050 0.000 1.985 1093 A HA -0.255 4.065 4.320 -0.000 0.000 0.223 1093 A C 2.204 179.756 177.584 -0.053 0.000 1.189 1093 A CA 2.421 54.423 52.037 -0.059 0.000 0.658 1093 A CB -1.280 17.684 19.000 -0.060 0.000 0.820 1093 A HN 0.677 nan 8.150 nan 0.000 0.464 1094 I N -4.808 115.729 120.570 -0.056 0.000 3.564 1094 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 1094 I C 1.361 177.466 176.117 -0.019 0.000 1.289 1094 I CA 0.677 61.953 61.300 -0.042 0.000 1.325 1094 I CB -0.059 37.909 38.000 -0.053 0.000 1.039 1094 I HN 0.090 nan 8.210 nan 0.000 0.474 1095 R N 1.200 121.688 120.500 -0.020 0.000 2.652 1095 R HA 0.483 4.823 4.340 -0.000 0.000 0.372 1095 R C -0.219 176.064 176.300 -0.028 0.000 1.104 1095 R CA -0.270 55.822 56.100 -0.013 0.000 1.072 1095 R CB 0.582 30.882 30.300 -0.001 0.000 1.367 1095 R HN 0.325 nan 8.270 nan 0.000 0.577 1096 I N 3.935 124.484 120.570 -0.034 0.000 2.312 1096 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 1096 I C -1.437 174.679 176.117 -0.002 0.000 1.031 1096 I CA -1.905 59.371 61.300 -0.038 0.000 1.293 1096 I CB 0.931 38.900 38.000 -0.052 0.000 1.403 1096 I HN -0.085 nan 8.210 nan 0.000 0.484 1097 P HA 0.003 nan 4.420 nan 0.000 0.274 1097 P C -0.263 177.061 177.300 0.040 0.000 1.264 1097 P CA -0.436 62.672 63.100 0.014 0.000 0.795 1097 P CB 0.549 32.250 31.700 0.002 0.000 1.064 1098 E N -0.046 120.173 120.200 0.032 0.000 2.529 1098 E HA -0.141 4.209 4.350 -0.000 0.000 0.259 1098 E C -0.129 176.515 176.600 0.073 0.000 0.966 1098 E CA -0.032 56.397 56.400 0.049 0.000 0.937 1098 E CB -0.031 29.683 29.700 0.024 0.000 0.923 1098 E HN 0.374 nan 8.360 nan 0.000 0.468 1099 H N 4.630 123.708 119.070 0.014 0.000 3.138 1099 H HA 0.111 4.667 4.556 -0.000 0.000 0.275 1099 H C -0.714 174.621 175.328 0.011 0.000 0.997 1099 H CA 0.676 56.736 56.048 0.019 0.000 1.460 1099 H CB 0.183 29.957 29.762 0.019 0.000 1.524 1099 H HN 0.348 nan 8.280 nan 0.000 0.532 1100 K N 3.160 123.331 120.400 -0.382 0.000 2.378 1100 K HA 0.239 4.559 4.320 -0.000 0.000 0.244 1100 K C 0.179 176.557 176.600 -0.369 0.000 1.039 1100 K CA -0.962 55.144 56.287 -0.301 0.000 0.863 1100 K CB 1.423 33.841 32.500 -0.137 0.000 1.326 1100 K HN 0.536 nan 8.250 nan 0.000 0.460 1101 E N 1.447 121.522 120.200 -0.208 0.000 2.548 1101 E HA 0.052 4.402 4.350 -0.000 0.000 0.206 1101 E C -0.726 175.820 176.600 -0.090 0.000 1.005 1101 E CA 0.236 56.549 56.400 -0.145 0.000 0.951 1101 E CB 0.723 30.366 29.700 -0.094 0.000 1.035 1101 E HN 0.580 nan 8.360 nan 0.000 0.470 1102 E N -0.621 119.527 120.200 -0.087 0.000 2.433 1102 E HA 0.307 4.657 4.350 -0.000 0.000 0.278 1102 E C -0.712 175.856 176.600 -0.053 0.000 0.976 1102 E CA -0.827 55.539 56.400 -0.057 0.000 0.793 1102 E CB 0.974 30.645 29.700 -0.048 0.000 1.311 1102 E HN -0.252 nan 8.360 nan 0.000 0.460 1103 D N 0.454 120.830 120.400 -0.040 0.000 2.699 1103 D HA -0.147 4.493 4.640 -0.000 0.000 0.239 1103 D C -0.709 175.573 176.300 -0.031 0.000 1.136 1103 D CA 0.575 54.554 54.000 -0.035 0.000 0.668 1103 D CB -1.309 39.468 40.800 -0.038 0.000 1.060 1103 D HN 0.564 nan 8.370 nan 0.000 0.429 1104 N N 0.275 118.961 118.700 -0.024 0.000 2.321 1104 N HA 0.142 4.882 4.740 -0.000 0.000 0.242 1104 N C 1.772 177.282 175.510 0.000 0.000 1.141 1104 N CA -0.286 52.759 53.050 -0.007 0.000 0.864 1104 N CB 0.231 38.717 38.487 -0.001 0.000 1.100 1104 N HN 0.408 nan 8.380 nan 0.000 0.510 1105 L N -0.320 120.896 121.223 -0.013 0.000 2.093 1105 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 1105 L C 2.347 179.207 176.870 -0.017 0.000 1.085 1105 L CA 1.381 56.212 54.840 -0.014 0.000 0.755 1105 L CB -0.361 41.684 42.059 -0.024 0.000 0.904 1105 L HN 0.222 nan 8.230 nan 0.000 0.435 1106 G N -0.671 108.114 108.800 -0.026 0.000 2.396 1106 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 1106 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 1106 G C 1.579 176.467 174.900 -0.021 0.000 1.166 1106 G CA 0.574 45.651 45.100 -0.038 0.000 0.793 1106 G HN 0.146 nan 8.290 nan 0.000 0.533 1107 V N 1.954 121.868 119.914 -0.000 0.000 2.380 1107 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 1107 V C 3.332 179.478 176.094 0.087 0.000 1.063 1107 V CA 2.081 64.399 62.300 0.030 0.000 1.055 1107 V CB -1.030 30.841 31.823 0.080 0.000 0.657 1107 V HN 0.464 nan 8.190 nan 0.000 0.455 1108 A N -0.150 122.720 122.820 0.085 0.000 1.908 1108 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 1108 A C 2.413 180.043 177.584 0.077 0.000 1.181 1108 A CA 2.202 54.299 52.037 0.100 0.000 0.627 1108 A CB -0.740 18.290 19.000 0.051 0.000 0.818 1108 A HN 0.356 nan 8.150 nan 0.000 0.445 1109 V N 0.142 120.072 119.914 0.026 0.000 2.343 1109 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 1109 V C 2.675 178.770 176.094 0.002 0.000 1.051 1109 V CA 2.284 64.587 62.300 0.004 0.000 1.036 1109 V CB -0.990 30.814 31.823 -0.033 0.000 0.654 1109 V HN 0.646 nan 8.190 nan 0.000 0.451 1110 Q N -0.915 118.867 119.800 -0.031 0.000 2.002 1110 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 1110 Q C 2.341 178.295 176.000 -0.077 0.000 0.988 1110 Q CA 1.851 57.604 55.803 -0.082 0.000 0.843 1110 Q CB -0.395 28.242 28.738 -0.168 0.000 0.908 1110 Q HN 0.689 nan 8.270 nan 0.000 0.420 1111 H N 0.126 119.208 119.070 0.021 0.000 2.387 1111 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 1111 H C 2.094 177.440 175.328 0.029 0.000 1.099 1111 H CA 1.413 57.477 56.048 0.026 0.000 1.315 1111 H CB -0.190 29.587 29.762 0.025 0.000 1.380 1111 H HN 0.343 nan 8.280 nan 0.000 0.513 1112 A N 0.603 123.506 122.820 0.137 0.000 1.851 1112 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 1112 A C 2.894 180.527 177.584 0.081 0.000 1.195 1112 A CA 1.950 54.043 52.037 0.093 0.000 0.622 1112 A CB -0.985 18.055 19.000 0.066 0.000 0.831 1112 A HN 0.218 nan 8.150 nan 0.000 0.444 1113 V N 0.170 120.125 119.914 0.069 0.000 2.343 1113 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 1113 V C 2.570 178.715 176.094 0.085 0.000 1.051 1113 V CA 1.899 64.247 62.300 0.081 0.000 1.036 1113 V CB -0.782 31.088 31.823 0.080 0.000 0.654 1113 V HN 0.561 nan 8.190 nan 0.000 0.451 1114 L N -0.177 121.087 121.223 0.068 0.000 2.081 1114 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 1114 L C 2.602 179.520 176.870 0.080 0.000 1.080 1114 L CA 2.070 56.949 54.840 0.065 0.000 0.754 1114 L CB -0.559 41.529 42.059 0.047 0.000 0.893 1114 L HN 0.366 nan 8.230 nan 0.000 0.433 1115 K N 0.648 121.102 120.400 0.090 0.000 2.057 1115 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 1115 K C 2.157 178.805 176.600 0.079 0.000 1.050 1115 K CA 1.311 57.648 56.287 0.083 0.000 0.935 1115 K CB -0.074 32.475 32.500 0.081 0.000 0.715 1115 K HN 0.255 nan 8.250 nan 0.000 0.439 1116 I N 0.819 121.439 120.570 0.083 0.000 2.361 1116 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 1116 I C 1.874 178.046 176.117 0.092 0.000 1.133 1116 I CA 1.126 62.478 61.300 0.086 0.000 1.413 1116 I CB 0.054 38.109 38.000 0.092 0.000 1.073 1116 I HN 0.262 nan 8.210 nan 0.000 0.424 1117 I N 0.837 121.466 120.570 0.099 0.000 2.252 1117 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 1117 I C 1.943 178.107 176.117 0.077 0.000 1.102 1117 I CA 1.331 62.693 61.300 0.104 0.000 1.385 1117 I CB -0.514 37.545 38.000 0.098 0.000 1.064 1117 I HN 0.260 nan 8.210 nan 0.000 0.414 1118 D N 0.436 120.876 120.400 0.068 0.000 2.178 1118 D HA -0.219 4.421 4.640 -0.000 0.000 0.202 1118 D C 1.951 178.296 176.300 0.075 0.000 0.974 1118 D CA 1.035 55.074 54.000 0.064 0.000 0.841 1118 D CB -0.176 40.662 40.800 0.064 0.000 0.953 1118 D HN 0.432 nan 8.370 nan 0.000 0.478 1119 E N 0.182 120.427 120.200 0.076 0.000 2.150 1119 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 1119 E C 2.100 178.749 176.600 0.083 0.000 0.985 1119 E CA 0.299 56.747 56.400 0.081 0.000 0.814 1119 E CB 0.070 29.818 29.700 0.079 0.000 0.752 1119 E HN 0.101 nan 8.360 nan 0.000 0.466 1120 L N 1.257 122.521 121.223 0.069 0.000 2.044 1120 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 1120 L C 1.868 178.775 176.870 0.061 0.000 1.075 1120 L CA 1.828 56.695 54.840 0.044 0.000 0.747 1120 L CB -0.344 41.733 42.059 0.031 0.000 0.903 1120 L HN 0.030 nan 8.230 nan 0.000 0.435 1121 E N -0.295 119.952 120.200 0.080 0.000 2.160 1121 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 1121 E C 2.273 178.987 176.600 0.191 0.000 0.991 1121 E CA 1.532 58.016 56.400 0.138 0.000 0.810 1121 E CB -0.197 29.545 29.700 0.069 0.000 0.742 1121 E HN 0.596 nan 8.360 nan 0.000 0.466 1122 I N 0.896 121.548 120.570 0.137 0.000 2.315 1122 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 1122 I C 2.211 178.397 176.117 0.116 0.000 1.117 1122 I CA 0.821 62.197 61.300 0.126 0.000 1.404 1122 I CB -0.064 37.997 38.000 0.101 0.000 1.071 1122 I HN 0.025 nan 8.210 nan 0.000 0.419 1123 K N 0.464 120.932 120.400 0.112 0.000 2.002 1123 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 1123 K C 2.160 178.819 176.600 0.098 0.000 1.048 1123 K CA 2.211 58.569 56.287 0.118 0.000 0.930 1123 K CB -1.189 31.394 32.500 0.139 0.000 0.714 1123 K HN 0.442 nan 8.250 nan 0.000 0.438 1124 T N 0.829 115.426 114.554 0.072 0.000 2.684 1124 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 1124 T C 2.046 176.759 174.700 0.021 0.000 1.036 1124 T CA 1.243 63.357 62.100 0.024 0.000 1.148 1124 T CB -0.568 68.318 68.868 0.030 0.000 0.863 1124 T HN 0.047 nan 8.240 nan 0.000 0.436 1125 L N 1.912 123.184 121.223 0.081 0.000 2.187 1125 L HA 0.231 4.571 4.340 -0.000 0.000 0.213 1125 L C 1.419 178.345 176.870 0.093 0.000 1.100 1125 L CA 1.599 56.467 54.840 0.045 0.000 0.765 1125 L CB -1.323 40.795 42.059 0.097 0.000 0.904 1125 L HN 0.930 nan 8.230 nan 0.000 0.437 1126 G N -2.165 106.696 108.800 0.101 0.000 2.741 1126 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.222 1126 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.222 1126 G C 0.610 175.575 174.900 0.108 0.000 1.364 1126 G CA 0.353 45.522 45.100 0.116 0.000 0.866 1126 G HN 0.566 nan 8.290 nan 0.000 0.555 1127 S N -0.430 115.327 115.700 0.096 0.000 2.325 1127 S HA 0.419 4.889 4.470 -0.000 0.000 0.213 1127 S C 2.342 176.982 174.600 0.066 0.000 1.031 1127 S CA 1.774 60.015 58.200 0.068 0.000 0.984 1127 S CB -0.703 62.526 63.200 0.047 0.000 0.939 1127 S HN 2.928 nan 8.310 nan 0.000 0.438 1128 G N 1.113 109.960 108.800 0.078 0.000 2.715 1128 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.221 1128 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.221 1128 G C -0.056 174.852 174.900 0.013 0.000 1.204 1128 G CA 0.132 45.249 45.100 0.028 0.000 1.063 1128 G HN 0.440 nan 8.290 nan 0.000 0.586 1129 E N -0.712 119.481 120.200 -0.012 0.000 2.534 1129 E HA 0.193 4.543 4.350 -0.000 0.000 0.179 1129 E C -0.220 176.374 176.600 -0.009 0.000 0.916 1129 E CA 0.104 56.501 56.400 -0.005 0.000 1.354 1129 E CB 0.977 30.669 29.700 -0.013 0.000 1.321 1129 E HN 0.341 nan 8.360 nan 0.000 0.663 1130 K N 1.659 122.051 120.400 -0.013 0.000 2.426 1130 K HA 0.445 4.765 4.320 -0.000 0.000 0.254 1130 K C -1.156 175.443 176.600 -0.002 0.000 0.936 1130 K CA -0.500 55.781 56.287 -0.010 0.000 0.801 1130 K CB 1.536 34.024 32.500 -0.019 0.000 1.139 1130 K HN 0.007 nan 8.250 nan 0.000 0.424 1131 S N 1.721 117.422 115.700 0.002 0.000 2.542 1131 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 1131 S C 0.039 174.645 174.600 0.010 0.000 1.089 1131 S CA -0.858 57.346 58.200 0.008 0.000 0.961 1131 S CB 1.548 64.753 63.200 0.009 0.000 1.062 1131 S HN 0.719 nan 8.310 nan 0.000 0.483 1132 G N 1.206 110.015 108.800 0.015 0.000 2.378 1132 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 1132 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 1132 G C 1.060 175.969 174.900 0.014 0.000 1.270 1132 G CA -0.125 44.985 45.100 0.017 0.000 0.876 1132 G HN 1.467 nan 8.290 nan 0.000 0.521 1133 S N 1.570 117.278 115.700 0.013 0.000 2.462 1133 S HA -0.227 4.243 4.470 -0.000 0.000 0.255 1133 S C 2.189 176.795 174.600 0.010 0.000 1.058 1133 S CA 1.726 59.932 58.200 0.010 0.000 1.019 1133 S CB -0.429 62.777 63.200 0.010 0.000 0.801 1133 S HN 0.988 nan 8.310 nan 0.000 0.491 1134 G N 0.390 109.198 108.800 0.012 0.000 2.813 1134 G HA2 0.459 4.419 3.960 -0.000 0.000 0.209 1134 G HA3 0.459 4.419 3.960 -0.000 0.000 0.209 1134 G C 0.952 175.856 174.900 0.007 0.000 1.150 1134 G CA 0.138 45.244 45.100 0.011 0.000 0.785 1134 G HN 1.341 nan 8.290 nan 0.000 0.535 1135 G N -0.479 108.326 108.800 0.008 0.000 2.496 1135 G HA2 0.240 4.200 3.960 -0.000 0.000 0.243 1135 G HA3 0.240 4.200 3.960 -0.000 0.000 0.243 1135 G C 0.483 175.387 174.900 0.007 0.000 1.176 1135 G CA 0.351 45.455 45.100 0.005 0.000 0.940 1135 G HN 1.381 nan 8.290 nan 0.000 0.573 1136 A N 0.530 123.351 122.820 0.002 0.000 2.795 1136 A HA 0.732 5.052 4.320 -0.000 0.000 0.282 1136 A C -0.515 177.062 177.584 -0.012 0.000 0.964 1136 A CA 0.837 52.875 52.037 0.002 0.000 1.045 1136 A CB 0.545 19.548 19.000 0.004 0.000 1.174 1136 A HN 0.678 nan 8.150 nan 0.000 0.493 1137 P HA -0.062 nan 4.420 nan 0.000 0.234 1137 P C 0.649 177.918 177.300 -0.052 0.000 1.167 1137 P CA 1.002 64.080 63.100 -0.036 0.000 0.763 1137 P CB -0.258 31.421 31.700 -0.035 0.000 0.835 1138 T N 0.845 115.382 114.554 -0.027 0.000 2.779 1138 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 1138 T C -1.604 173.084 174.700 -0.021 0.000 0.938 1138 T CA -1.701 60.389 62.100 -0.018 0.000 1.119 1138 T CB 0.392 69.278 68.868 0.029 0.000 0.891 1138 T HN -0.126 nan 8.240 nan 0.000 0.526 1139 P HA -0.103 nan 4.420 nan 0.000 0.228 1139 P C 0.118 177.384 177.300 -0.056 0.000 0.821 1139 P CA 1.023 64.091 63.100 -0.054 0.000 1.093 1139 P CB 0.169 31.846 31.700 -0.038 0.000 0.688 1140 I N -2.637 117.922 120.570 -0.018 0.000 2.619 1140 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 1140 I C 0.553 176.749 176.117 0.130 0.000 1.100 1140 I CA -1.052 60.248 61.300 -0.000 0.000 1.043 1140 I CB 1.868 39.805 38.000 -0.104 0.000 1.239 1140 I HN 0.103 nan 8.210 nan 0.000 0.420 1141 G N 5.316 114.204 108.800 0.147 0.000 2.527 1141 G HA2 0.080 4.040 3.960 -0.000 0.000 0.279 1141 G HA3 0.080 4.040 3.960 -0.000 0.000 0.279 1141 G C 0.491 175.503 174.900 0.186 0.000 1.374 1141 G CA -0.120 45.089 45.100 0.183 0.000 1.053 1141 G HN 0.805 nan 8.290 nan 0.000 0.539 1142 M N -1.791 117.814 119.600 0.009 0.000 2.453 1142 M HA 0.431 4.911 4.480 -0.000 0.000 0.239 1142 M C -0.142 175.955 176.300 -0.337 0.000 1.151 1142 M CA 0.332 55.509 55.300 -0.206 0.000 0.989 1142 M CB 0.356 32.708 32.600 -0.412 0.000 1.548 1142 M HN 0.338 nan 8.290 nan 0.000 0.479 1143 Y N 0.361 120.716 120.300 0.090 0.000 2.751 1143 Y HA 0.602 5.152 4.550 -0.000 0.000 0.289 1143 Y C 1.890 177.884 175.900 0.157 0.000 1.110 1143 Y CA -0.316 57.838 58.100 0.090 0.000 1.251 1143 Y CB -0.086 38.407 38.460 0.055 0.000 1.178 1143 Y HN 0.424 nan 8.280 nan 0.000 0.540 1144 A N 0.050 123.036 122.820 0.277 0.000 1.883 1144 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 1144 A C 2.082 179.876 177.584 0.350 0.000 1.186 1144 A CA 1.613 53.852 52.037 0.336 0.000 0.624 1144 A CB -0.603 18.566 19.000 0.283 0.000 0.822 1144 A HN 0.476 nan 8.150 nan 0.000 0.444 1145 L N -0.367 121.009 121.223 0.255 0.000 1.997 1145 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 1145 L C 2.569 179.572 176.870 0.221 0.000 1.074 1145 L CA 2.566 57.543 54.840 0.230 0.000 0.763 1145 L CB -0.756 41.400 42.059 0.160 0.000 0.890 1145 L HN 0.511 nan 8.230 nan 0.000 0.434 1146 R N 0.062 120.689 120.500 0.212 0.000 2.080 1146 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 1146 R C 2.163 178.553 176.300 0.149 0.000 1.137 1146 R CA 2.026 58.225 56.100 0.165 0.000 0.943 1146 R CB -0.514 29.898 30.300 0.186 0.000 0.846 1146 R HN 0.527 nan 8.270 nan 0.000 0.431 1147 E N -1.196 119.141 120.200 0.230 0.000 2.110 1147 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 1147 E C 1.719 178.426 176.600 0.178 0.000 0.988 1147 E CA 1.302 57.853 56.400 0.252 0.000 0.804 1147 E CB -0.340 29.590 29.700 0.383 0.000 0.745 1147 E HN 0.377 nan 8.360 nan 0.000 0.458 1148 Y N 1.602 121.863 120.300 -0.065 0.000 2.089 1148 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 1148 Y C 1.919 177.603 175.900 -0.359 0.000 1.139 1148 Y CA 1.421 59.144 58.100 -0.628 0.000 1.123 1148 Y CB -0.444 37.709 38.460 -0.511 0.000 0.980 1148 Y HN -0.073 nan 8.280 nan 0.000 0.493 1149 L N -0.732 120.298 121.223 -0.322 0.000 2.127 1149 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 1149 L C 2.767 179.488 176.870 -0.248 0.000 1.089 1149 L CA 1.683 56.308 54.840 -0.357 0.000 0.757 1149 L CB -0.837 41.138 42.059 -0.140 0.000 0.899 1149 L HN 0.257 nan 8.230 nan 0.000 0.434 1150 S N -0.456 115.160 115.700 -0.139 0.000 2.406 1150 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 1150 S C 2.060 176.601 174.600 -0.098 0.000 1.020 1150 S CA 1.043 59.194 58.200 -0.083 0.000 0.965 1150 S CB 0.056 63.246 63.200 -0.016 0.000 0.798 1150 S HN 0.433 nan 8.310 nan 0.000 0.488 1151 A N 1.526 124.263 122.820 -0.139 0.000 1.872 1151 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 1151 A C 2.206 179.690 177.584 -0.166 0.000 1.187 1151 A CA 1.206 53.177 52.037 -0.109 0.000 0.614 1151 A CB -0.664 18.292 19.000 -0.074 0.000 0.826 1151 A HN 0.548 nan 8.150 nan 0.000 0.442 1152 R N -0.411 119.900 120.500 -0.316 0.000 2.075 1152 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 1152 R C 2.545 178.731 176.300 -0.190 0.000 1.126 1152 R CA 1.560 57.484 56.100 -0.293 0.000 0.963 1152 R CB -0.306 29.686 30.300 -0.514 0.000 0.858 1152 R HN 0.529 nan 8.270 nan 0.000 0.435 1153 S N -0.552 115.034 115.700 -0.190 0.000 2.365 1153 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 1153 S C 1.712 176.264 174.600 -0.080 0.000 1.039 1153 S CA 2.123 60.250 58.200 -0.121 0.000 1.033 1153 S CB -0.357 62.779 63.200 -0.107 0.000 0.887 1153 S HN 0.475 nan 8.310 nan 0.000 0.447 1154 T N 1.256 115.767 114.554 -0.071 0.000 2.833 1154 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 1154 T C 1.719 176.396 174.700 -0.039 0.000 1.054 1154 T CA 1.457 63.530 62.100 -0.045 0.000 1.135 1154 T CB -0.262 68.586 68.868 -0.033 0.000 0.869 1154 T HN 0.318 nan 8.240 nan 0.000 0.466 1155 V N 1.062 120.947 119.914 -0.048 0.000 2.788 1155 V HA 0.013 4.133 4.120 -0.000 0.000 0.251 1155 V C 2.187 178.263 176.094 -0.030 0.000 1.068 1155 V CA 1.040 63.319 62.300 -0.035 0.000 1.090 1155 V CB -0.405 31.396 31.823 -0.037 0.000 0.710 1155 V HN 0.507 nan 8.190 nan 0.000 0.467 1156 E N -0.123 120.052 120.200 -0.042 0.000 2.418 1156 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 1156 E C 1.500 178.085 176.600 -0.026 0.000 1.026 1156 E CA 0.702 57.082 56.400 -0.033 0.000 0.862 1156 E CB 0.034 29.706 29.700 -0.047 0.000 0.799 1156 E HN 0.571 nan 8.360 nan 0.000 0.518 1157 D N 0.498 120.881 120.400 -0.027 0.000 2.216 1157 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 1157 D C 1.562 177.854 176.300 -0.015 0.000 0.960 1157 D CA 0.702 54.689 54.000 -0.021 0.000 0.861 1157 D CB 0.290 41.077 40.800 -0.022 0.000 0.985 1157 D HN 0.089 nan 8.370 nan 0.000 0.493 1158 K N 0.429 120.821 120.400 -0.014 0.000 2.103 1158 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 1158 K C 2.306 178.902 176.600 -0.007 0.000 1.052 1158 K CA 0.396 56.677 56.287 -0.010 0.000 0.945 1158 K CB 0.159 32.654 32.500 -0.010 0.000 0.722 1158 K HN 0.086 nan 8.250 nan 0.000 0.443 1159 L N 0.929 122.148 121.223 -0.006 0.000 2.056 1159 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 1159 L C 2.239 179.108 176.870 -0.002 0.000 1.078 1159 L CA 1.105 55.945 54.840 -0.000 0.000 0.749 1159 L CB -0.291 41.771 42.059 0.005 0.000 0.901 1159 L HN 0.176 nan 8.230 nan 0.000 0.433 1160 L N -1.187 120.032 121.223 -0.005 0.000 2.270 1160 L HA 0.107 4.447 4.340 -0.000 0.000 0.210 1160 L C 1.674 178.541 176.870 -0.007 0.000 1.104 1160 L CA 0.486 55.323 54.840 -0.006 0.000 0.804 1160 L CB -0.970 41.083 42.059 -0.010 0.000 0.937 1160 L HN 0.440 nan 8.230 nan 0.000 0.450 1161 G N 0.546 109.341 108.800 -0.008 0.000 2.614 1161 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.303 1161 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.303 1161 G C 0.372 175.267 174.900 -0.009 0.000 1.270 1161 G CA 0.229 45.324 45.100 -0.008 0.000 0.988 1161 G HN 0.062 nan 8.290 nan 0.000 0.551 1162 V N 0.474 120.384 119.914 -0.007 0.000 4.198 1162 V HA 0.308 4.428 4.120 -0.000 0.000 0.293 1162 V C 0.479 176.569 176.094 -0.007 0.000 0.997 1162 V CA 1.697 63.993 62.300 -0.007 0.000 1.053 1162 V CB 0.015 31.835 31.823 -0.005 0.000 1.179 1162 V HN 0.880 nan 8.190 nan 0.000 0.459 1163 D N -0.542 119.854 120.400 -0.007 0.000 2.300 1163 D HA 0.518 5.158 4.640 -0.000 0.000 0.218 1163 D C -0.709 175.588 176.300 -0.006 0.000 1.326 1163 D CA -0.023 53.973 54.000 -0.006 0.000 0.942 1163 D CB 1.048 41.844 40.800 -0.007 0.000 1.495 1163 D HN 0.857 nan 8.370 nan 0.000 0.545 1164 A N 2.038 124.854 122.820 -0.005 0.000 2.305 1164 A HA 0.728 5.048 4.320 -0.000 0.000 0.322 1164 A C 0.074 177.655 177.584 -0.005 0.000 1.187 1164 A CA -0.426 51.608 52.037 -0.005 0.000 0.825 1164 A CB 1.533 20.531 19.000 -0.004 0.000 1.164 1164 A HN 0.328 nan 8.150 nan 0.000 0.498 1165 E N 0.074 120.272 120.200 -0.005 0.000 2.320 1165 E HA 0.706 5.056 4.350 -0.000 0.000 0.264 1165 E C -1.218 175.379 176.600 -0.004 0.000 0.923 1165 E CA -0.699 55.698 56.400 -0.004 0.000 0.796 1165 E CB 2.131 31.828 29.700 -0.005 0.000 1.262 1165 E HN 0.581 nan 8.360 nan 0.000 0.428 1166 S N -0.282 115.416 115.700 -0.004 0.000 2.581 1166 S HA 0.293 4.763 4.470 -0.000 0.000 0.306 1166 S C -0.762 173.836 174.600 -0.003 0.000 1.080 1166 S CA -0.445 57.753 58.200 -0.003 0.000 0.925 1166 S CB 0.901 64.099 63.200 -0.003 0.000 1.128 1166 S HN 0.636 nan 8.310 nan 0.000 0.451 1167 G N 3.180 111.978 108.800 -0.004 0.000 3.102 1167 G HA2 0.344 4.304 3.960 -0.000 0.000 0.264 1167 G HA3 0.344 4.304 3.960 -0.000 0.000 0.264 1167 G C 0.353 175.251 174.900 -0.003 0.000 0.788 1167 G CA -0.183 44.915 45.100 -0.003 0.000 2.029 1167 G HN 0.677 nan 8.290 nan 0.000 0.608 1168 K N -0.150 120.249 120.400 -0.003 0.000 2.618 1168 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 1168 K C -0.377 176.222 176.600 -0.002 0.000 1.445 1168 K CA -0.050 56.236 56.287 -0.002 0.000 1.034 1168 K CB 1.313 33.812 32.500 -0.002 0.000 1.209 1168 K HN 0.327 nan 8.250 nan 0.000 0.627 1169 T N -0.485 114.067 114.554 -0.002 0.000 2.927 1169 T HA 0.218 4.568 4.350 -0.000 0.000 0.350 1169 T C -0.441 174.258 174.700 -0.003 0.000 1.746 1169 T CA -0.713 61.385 62.100 -0.002 0.000 1.081 1169 T CB 2.230 71.097 68.868 -0.002 0.000 1.551 1169 T HN -0.137 nan 8.240 nan 0.000 0.489 1170 K N 0.367 120.765 120.400 -0.003 0.000 2.378 1170 K HA 0.645 4.965 4.320 -0.000 0.000 0.222 1170 K C 1.133 177.731 176.600 -0.003 0.000 1.178 1170 K CA 0.235 56.520 56.287 -0.003 0.000 0.827 1170 K CB 0.459 32.957 32.500 -0.003 0.000 1.412 1170 K HN 0.891 nan 8.250 nan 0.000 0.443 1171 G N 0.171 108.969 108.800 -0.003 0.000 2.253 1171 G HA2 0.264 4.224 3.960 -0.000 0.000 0.190 1171 G HA3 0.264 4.224 3.960 -0.000 0.000 0.190 1171 G C -0.609 174.289 174.900 -0.003 0.000 1.274 1171 G CA -0.507 44.591 45.100 -0.003 0.000 1.275 1171 G HN 0.684 nan 8.290 nan 0.000 0.518 1172 G N -2.265 106.533 108.800 -0.004 0.000 2.313 1172 G HA2 0.761 4.721 3.960 -0.000 0.000 0.296 1172 G HA3 0.761 4.721 3.960 -0.000 0.000 0.296 1172 G C 0.590 175.488 174.900 -0.004 0.000 1.356 1172 G CA 1.450 46.548 45.100 -0.004 0.000 0.833 1172 G HN 2.874 nan 8.290 nan 0.000 0.552 1173 G N -0.688 108.110 108.800 -0.002 0.000 2.501 1173 G HA2 0.379 4.339 3.960 -0.000 0.000 0.213 1173 G HA3 0.379 4.339 3.960 -0.000 0.000 0.213 1173 G C 0.699 175.599 174.900 -0.000 0.000 1.158 1173 G CA 1.352 46.451 45.100 -0.001 0.000 1.079 1173 G HN 2.443 nan 8.290 nan 0.000 0.586 1174 S N -0.547 115.153 115.700 -0.001 0.000 3.978 1174 S HA -0.186 4.284 4.470 -0.000 0.000 0.402 1174 S C 1.261 175.862 174.600 0.002 0.000 0.927 1174 S CA 1.740 59.940 58.200 0.000 0.000 1.197 1174 S CB -1.357 61.842 63.200 -0.001 0.000 0.855 1174 S HN 0.938 nan 8.310 nan 0.000 0.524 1175 Q N 0.517 120.318 119.800 0.002 0.000 2.369 1175 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 1175 Q C 1.027 177.029 176.000 0.003 0.000 0.963 1175 Q CA 0.771 56.575 55.803 0.003 0.000 0.894 1175 Q CB 0.083 28.822 28.738 0.002 0.000 0.965 1175 Q HN 0.686 nan 8.270 nan 0.000 0.475 1176 S N 2.557 118.258 115.700 0.002 0.000 2.887 1176 S HA -0.018 4.452 4.470 -0.000 0.000 0.337 1176 S C -1.357 173.244 174.600 0.002 0.000 1.209 1176 S CA -1.052 57.149 58.200 0.001 0.000 1.186 1176 S CB 0.561 63.761 63.200 -0.001 0.000 0.925 1176 S HN 0.148 nan 8.310 nan 0.000 0.522 1177 P HA -0.062 nan 4.420 nan 0.000 0.219 1177 P C 1.205 178.505 177.300 -0.000 0.000 1.146 1177 P CA 0.909 64.011 63.100 0.004 0.000 0.808 1177 P CB 0.012 31.714 31.700 0.004 0.000 0.779 1178 S N -0.133 115.566 115.700 -0.003 0.000 2.406 1178 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 1178 S C 1.815 176.408 174.600 -0.012 0.000 1.020 1178 S CA 0.469 58.664 58.200 -0.008 0.000 0.965 1178 S CB -0.973 62.223 63.200 -0.007 0.000 0.798 1178 S HN 0.079 nan 8.310 nan 0.000 0.488 1179 L N 1.444 122.662 121.223 -0.007 0.000 2.191 1179 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 1179 L C 1.871 178.735 176.870 -0.009 0.000 1.103 1179 L CA 1.191 56.026 54.840 -0.008 0.000 0.769 1179 L CB -0.431 41.626 42.059 -0.004 0.000 0.908 1179 L HN 0.268 nan 8.230 nan 0.000 0.438 1180 L N -1.272 119.949 121.223 -0.003 0.000 2.131 1180 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 1180 L C 2.129 178.983 176.870 -0.027 0.000 1.087 1180 L CA 1.587 56.432 54.840 0.009 0.000 0.767 1180 L CB -0.426 41.650 42.059 0.029 0.000 0.917 1180 L HN 0.230 nan 8.230 nan 0.000 0.441 1181 L N -0.564 120.634 121.223 -0.043 0.000 2.201 1181 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 1181 L C 2.467 179.265 176.870 -0.119 0.000 1.105 1181 L CA 1.223 56.010 54.840 -0.088 0.000 0.775 1181 L CB -0.442 41.584 42.059 -0.054 0.000 0.913 1181 L HN 0.431 nan 8.230 nan 0.000 0.440 1182 E N 0.470 120.625 120.200 -0.074 0.000 2.152 1182 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 1182 E C 2.162 178.713 176.600 -0.081 0.000 0.983 1182 E CA 0.657 57.021 56.400 -0.060 0.000 0.818 1182 E CB 0.105 29.788 29.700 -0.027 0.000 0.758 1182 E HN 0.314 nan 8.360 nan 0.000 0.467 1183 L N 1.116 122.282 121.223 -0.095 0.000 2.201 1183 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 1183 L C 2.341 179.062 176.870 -0.248 0.000 1.105 1183 L CA 1.570 56.357 54.840 -0.088 0.000 0.775 1183 L CB -0.267 41.794 42.059 0.002 0.000 0.913 1183 L HN -0.016 nan 8.230 nan 0.000 0.440 1184 R N -1.347 118.851 120.500 -0.504 0.000 2.090 1184 R HA -0.153 4.187 4.340 -0.000 0.000 0.228 1184 R C 2.256 178.312 176.300 -0.406 0.000 1.110 1184 R CA 1.168 56.712 56.100 -0.927 0.000 0.973 1184 R CB -0.108 29.630 30.300 -0.937 0.000 0.869 1184 R HN 0.357 nan 8.270 nan 0.000 0.440 1185 Q N 0.721 120.392 119.800 -0.214 0.000 2.123 1185 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 1185 Q C 1.851 177.860 176.000 0.014 0.000 0.966 1185 Q CA 1.370 57.121 55.803 -0.086 0.000 0.845 1185 Q CB -0.019 28.692 28.738 -0.045 0.000 0.907 1185 Q HN 0.422 nan 8.270 nan 0.000 0.439 1186 I N 0.731 121.323 120.570 0.036 0.000 2.423 1186 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 1186 I C 1.085 177.345 176.117 0.239 0.000 1.151 1186 I CA 1.166 62.562 61.300 0.160 0.000 1.421 1186 I CB -0.213 37.830 38.000 0.071 0.000 1.079 1186 I HN 0.204 nan 8.210 nan 0.000 0.431 1187 D N 0.795 121.278 120.400 0.138 0.000 2.213 1187 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 1187 D C 2.245 178.593 176.300 0.081 0.000 0.961 1187 D CA 1.204 55.300 54.000 0.160 0.000 0.853 1187 D CB 0.098 40.996 40.800 0.163 0.000 0.967 1187 D HN 0.303 nan 8.370 nan 0.000 0.496 1188 A N 1.233 124.060 122.820 0.013 0.000 1.872 1188 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 1188 A C 1.844 179.510 177.584 0.136 0.000 1.187 1188 A CA 1.290 53.291 52.037 -0.060 0.000 0.614 1188 A CB -0.234 18.643 19.000 -0.205 0.000 0.826 1188 A HN -0.029 nan 8.150 nan 0.000 0.442 1189 D N -0.404 120.087 120.400 0.151 0.000 2.078 1189 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 1189 D C 1.443 177.808 176.300 0.108 0.000 0.990 1189 D CA 1.180 55.266 54.000 0.143 0.000 0.827 1189 D CB -0.601 40.278 40.800 0.132 0.000 0.975 1189 D HN 0.386 nan 8.370 nan 0.000 0.451 1190 F N 0.226 120.165 119.950 -0.018 0.000 2.481 1190 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 1190 F C 2.219 177.928 175.800 -0.152 0.000 1.095 1190 F CA 0.640 58.577 58.000 -0.106 0.000 1.465 1190 F CB -0.076 38.799 39.000 -0.208 0.000 1.098 1190 F HN -0.028 nan 8.300 nan 0.000 0.585 1191 M N -1.795 117.850 119.600 0.075 0.000 2.534 1191 M HA 0.060 4.540 4.480 -0.000 0.000 0.263 1191 M C 2.066 178.369 176.300 0.005 0.000 1.152 1191 M CA 0.698 56.018 55.300 0.034 0.000 1.145 1191 M CB -0.786 31.878 32.600 0.107 0.000 1.333 1191 M HN 0.222 nan 8.290 nan 0.000 0.477 1192 L N 0.854 122.097 121.223 0.035 0.000 2.131 1192 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 1192 L C 1.976 178.762 176.870 -0.141 0.000 1.087 1192 L CA 1.842 56.623 54.840 -0.099 0.000 0.767 1192 L CB -0.510 41.500 42.059 -0.081 0.000 0.917 1192 L HN 0.128 nan 8.230 nan 0.000 0.441 1193 K N -1.079 119.222 120.400 -0.163 0.000 2.280 1193 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 1193 K C 1.768 178.209 176.600 -0.265 0.000 1.047 1193 K CA 1.239 57.390 56.287 -0.227 0.000 0.942 1193 K CB -0.086 32.210 32.500 -0.340 0.000 0.739 1193 K HN 0.282 nan 8.250 nan 0.000 0.457 1194 V N 0.944 120.689 119.914 -0.283 0.000 2.878 1194 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 1194 V C 1.967 177.913 176.094 -0.246 0.000 1.075 1194 V CA 1.182 63.239 62.300 -0.405 0.000 1.096 1194 V CB -0.180 31.409 31.823 -0.390 0.000 0.724 1194 V HN 0.260 nan 8.190 nan 0.000 0.467 1195 E N 0.547 120.647 120.200 -0.166 0.000 2.015 1195 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 1195 E C 2.256 178.803 176.600 -0.089 0.000 0.991 1195 E CA 1.379 57.710 56.400 -0.115 0.000 0.802 1195 E CB -0.150 29.475 29.700 -0.124 0.000 0.759 1195 E HN 0.482 nan 8.360 nan 0.000 0.447 1196 L N 0.622 121.786 121.223 -0.097 0.000 1.989 1196 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 1196 L C 2.724 179.585 176.870 -0.014 0.000 1.071 1196 L CA 1.202 56.007 54.840 -0.058 0.000 0.749 1196 L CB -0.772 41.241 42.059 -0.078 0.000 0.890 1196 L HN 0.134 nan 8.230 nan 0.000 0.431 1197 A N 0.481 123.274 122.820 -0.044 0.000 1.958 1197 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 1197 A C 2.417 180.065 177.584 0.107 0.000 1.178 1197 A CA 2.713 54.772 52.037 0.036 0.000 0.642 1197 A CB -1.071 17.913 19.000 -0.025 0.000 0.816 1197 A HN 0.613 nan 8.150 nan 0.000 0.453 1198 T N -4.329 110.256 114.554 0.051 0.000 2.978 1198 T HA -0.045 4.305 4.350 -0.000 0.000 0.262 1198 T C 1.769 176.487 174.700 0.030 0.000 1.063 1198 T CA 1.657 63.800 62.100 0.071 0.000 1.140 1198 T CB -0.687 68.212 68.868 0.052 0.000 0.886 1198 T HN 0.313 nan 8.240 nan 0.000 0.470 1199 T N 1.117 115.686 114.554 0.026 0.000 2.737 1199 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 1199 T C 1.756 176.483 174.700 0.045 0.000 1.038 1199 T CA 1.792 63.905 62.100 0.022 0.000 1.144 1199 T CB -0.548 68.331 68.868 0.017 0.000 0.866 1199 T HN 0.680 nan 8.240 nan 0.000 0.434 1200 H N 0.734 119.795 119.070 -0.015 0.000 2.389 1200 H HA 0.094 4.650 4.556 -0.000 0.000 0.299 1200 H C 1.955 177.276 175.328 -0.012 0.000 1.081 1200 H CA 0.911 56.953 56.048 -0.010 0.000 1.345 1200 H CB -0.548 29.210 29.762 -0.008 0.000 1.393 1200 H HN 0.145 nan 8.280 nan 0.000 0.520 1201 L N 0.056 121.221 121.223 -0.097 0.000 2.265 1201 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 1201 L C 2.084 178.844 176.870 -0.183 0.000 1.117 1201 L CA 1.393 56.135 54.840 -0.164 0.000 0.782 1201 L CB -0.636 41.395 42.059 -0.047 0.000 0.914 1201 L HN 0.245 nan 8.230 nan 0.000 0.441 1202 S N -1.412 114.213 115.700 -0.125 0.000 2.335 1202 S HA -0.148 4.322 4.470 -0.000 0.000 0.217 1202 S C 1.784 176.317 174.600 -0.112 0.000 1.032 1202 S CA 1.599 59.737 58.200 -0.102 0.000 0.985 1202 S CB -0.509 62.658 63.200 -0.054 0.000 0.896 1202 S HN 0.529 nan 8.310 nan 0.000 0.445 1203 T N 2.604 117.088 114.554 -0.117 0.000 2.635 1203 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 1203 T C 1.873 176.494 174.700 -0.132 0.000 1.040 1203 T CA 1.860 63.900 62.100 -0.101 0.000 1.156 1203 T CB -0.437 68.382 68.868 -0.083 0.000 0.863 1203 T HN 0.189 nan 8.240 nan 0.000 0.430 1204 M N 1.082 120.526 119.600 -0.260 0.000 2.073 1204 M HA -0.104 4.376 4.480 -0.000 0.000 0.258 1204 M C 2.196 178.431 176.300 -0.109 0.000 1.070 1204 M CA 1.485 56.660 55.300 -0.208 0.000 1.103 1204 M CB -0.826 31.589 32.600 -0.309 0.000 1.321 1204 M HN 0.102 nan 8.290 nan 0.000 0.405 1205 V N 0.296 120.117 119.914 -0.155 0.000 2.295 1205 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 1205 V C 2.408 178.519 176.094 0.029 0.000 1.049 1205 V CA 2.124 64.347 62.300 -0.128 0.000 1.024 1205 V CB -0.826 30.833 31.823 -0.272 0.000 0.648 1205 V HN 0.471 nan 8.190 nan 0.000 0.447 1206 R N 0.036 120.539 120.500 0.004 0.000 2.120 1206 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 1206 R C 2.399 178.743 176.300 0.073 0.000 1.123 1206 R CA 1.434 57.562 56.100 0.048 0.000 0.975 1206 R CB -0.576 29.737 30.300 0.021 0.000 0.866 1206 R HN 0.562 nan 8.270 nan 0.000 0.446 1207 A N 0.844 123.696 122.820 0.053 0.000 1.855 1207 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 1207 A C 2.364 180.018 177.584 0.116 0.000 1.191 1207 A CA 1.343 53.422 52.037 0.070 0.000 0.613 1207 A CB -0.568 18.459 19.000 0.045 0.000 0.829 1207 A HN 0.105 nan 8.150 nan 0.000 0.442 1208 V N 0.528 120.529 119.914 0.144 0.000 2.469 1208 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 1208 V C 2.373 178.615 176.094 0.247 0.000 1.064 1208 V CA 1.921 64.349 62.300 0.213 0.000 1.066 1208 V CB -0.859 31.142 31.823 0.296 0.000 0.667 1208 V HN 0.548 nan 8.190 nan 0.000 0.461 1209 I N 0.727 121.439 120.570 0.237 0.000 2.142 1209 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 1209 I C 2.494 178.742 176.117 0.218 0.000 1.078 1209 I CA 2.187 63.617 61.300 0.217 0.000 1.343 1209 I CB -0.588 37.525 38.000 0.188 0.000 1.046 1209 I HN 0.422 nan 8.210 nan 0.000 0.405 1210 N N 1.496 120.298 118.700 0.170 0.000 2.043 1210 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 1210 N C 1.854 177.459 175.510 0.159 0.000 1.037 1210 N CA 1.990 55.129 53.050 0.147 0.000 0.851 1210 N CB -0.200 38.351 38.487 0.107 0.000 1.027 1210 N HN 0.302 nan 8.380 nan 0.000 0.422 1211 A N -0.958 121.956 122.820 0.157 0.000 1.940 1211 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 1211 A C 2.225 179.912 177.584 0.172 0.000 1.176 1211 A CA 1.563 53.685 52.037 0.142 0.000 0.631 1211 A CB -1.203 17.879 19.000 0.136 0.000 0.814 1211 A HN 0.658 nan 8.150 nan 0.000 0.446 1212 Y N 0.169 120.537 120.300 0.114 0.000 2.176 1212 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 1212 Y C 1.924 177.943 175.900 0.198 0.000 1.122 1212 Y CA 1.609 59.788 58.100 0.132 0.000 1.128 1212 Y CB -0.269 38.247 38.460 0.094 0.000 1.005 1212 Y HN 0.166 nan 8.280 nan 0.000 0.509 1213 L N 0.081 121.526 121.223 0.371 0.000 2.263 1213 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 1213 L C 2.061 179.110 176.870 0.298 0.000 1.111 1213 L CA 1.042 56.063 54.840 0.302 0.000 0.773 1213 L CB -0.493 41.719 42.059 0.255 0.000 0.906 1213 L HN 0.395 nan 8.230 nan 0.000 0.439 1214 L N -0.999 120.326 121.223 0.170 0.000 2.145 1214 L HA -0.016 4.324 4.340 -0.000 0.000 0.201 1214 L C 1.754 178.608 176.870 -0.027 0.000 1.075 1214 L CA 0.717 55.611 54.840 0.091 0.000 0.773 1214 L CB -0.300 41.793 42.059 0.056 0.000 0.936 1214 L HN 0.296 nan 8.230 nan 0.000 0.451 1215 N N 0.048 118.711 118.700 -0.062 0.000 2.336 1215 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 1215 N C 1.643 176.994 175.510 -0.265 0.000 1.113 1215 N CA 0.299 53.255 53.050 -0.158 0.000 0.858 1215 N CB 0.115 38.549 38.487 -0.088 0.000 0.970 1215 N HN 0.551 nan 8.380 nan 0.000 0.471 1216 W N 2.517 123.580 121.300 -0.395 0.000 2.308 1216 W HA -0.158 4.502 4.660 0.000 0.000 0.301 1216 W C 1.067 177.422 176.519 -0.273 0.000 1.220 1216 W CA 0.552 57.585 57.345 -0.519 0.000 1.240 1216 W CB -0.806 28.200 29.460 -0.757 0.000 1.142 1216 W HN -0.032 nan 8.180 nan 0.000 0.521 1217 K N 0.675 120.308 120.400 -1.277 0.000 2.032 1217 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 1217 K C 2.146 178.462 176.600 -0.474 0.000 1.048 1217 K CA 1.802 57.434 56.287 -1.091 0.000 0.927 1217 K CB -0.289 31.569 32.500 -1.070 0.000 0.712 1217 K HN -0.076 nan 8.250 nan 0.000 0.441 1218 K N 1.043 121.224 120.400 -0.364 0.000 2.211 1218 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 1218 K C 2.081 178.594 176.600 -0.145 0.000 1.050 1218 K CA 0.822 56.983 56.287 -0.209 0.000 0.945 1218 K CB -0.181 32.219 32.500 -0.167 0.000 0.732 1218 K HN 0.213 nan 8.250 nan 0.000 0.451 1219 L N 0.416 121.553 121.223 -0.142 0.000 2.093 1219 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 1219 L C 2.105 178.955 176.870 -0.033 0.000 1.085 1219 L CA 0.769 55.567 54.840 -0.070 0.000 0.755 1219 L CB -0.303 41.726 42.059 -0.050 0.000 0.904 1219 L HN 0.067 nan 8.230 nan 0.000 0.435 1220 I N -1.213 119.341 120.570 -0.026 0.000 2.585 1220 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 1220 I C 0.983 177.086 176.117 -0.023 0.000 1.129 1220 I CA 0.897 62.204 61.300 0.013 0.000 1.455 1220 I CB -0.432 37.612 38.000 0.074 0.000 1.111 1220 I HN 0.257 nan 8.210 nan 0.000 0.433 1221 Q N 2.024 121.783 119.800 -0.068 0.000 2.706 1221 Q HA 0.239 4.579 4.340 -0.000 0.000 0.250 1221 Q C -1.616 174.337 176.000 -0.079 0.000 1.120 1221 Q CA -1.655 54.106 55.803 -0.070 0.000 0.972 1221 Q CB 1.199 29.884 28.738 -0.088 0.000 1.173 1221 Q HN 0.264 nan 8.270 nan 0.000 0.522 1222 P HA -0.128 nan 4.420 nan 0.000 0.218 1222 P C -0.048 177.221 177.300 -0.051 0.000 1.149 1222 P CA 0.924 63.990 63.100 -0.057 0.000 0.817 1222 P CB 0.712 32.385 31.700 -0.044 0.000 0.785 1223 R N -0.419 120.053 120.500 -0.045 0.000 2.621 1223 R HA 0.425 4.765 4.340 -0.000 0.000 0.292 1223 R C -0.365 175.908 176.300 -0.044 0.000 0.969 1223 R CA -0.402 55.672 56.100 -0.043 0.000 0.887 1223 R CB 1.827 32.105 30.300 -0.036 0.000 1.180 1223 R HN -0.068 nan 8.270 nan 0.000 0.450 1224 T N -0.654 113.873 114.554 -0.045 0.000 3.053 1224 T HA 0.374 4.724 4.350 -0.000 0.000 0.363 1224 T C 0.588 175.262 174.700 -0.044 0.000 1.239 1224 T CA -0.837 61.239 62.100 -0.042 0.000 1.071 1224 T CB 1.175 70.020 68.868 -0.039 0.000 1.089 1224 T HN 0.658 nan 8.240 nan 0.000 0.527 1225 G N 1.987 110.759 108.800 -0.048 0.000 2.414 1225 G HA2 0.423 4.383 3.960 -0.000 0.000 0.236 1225 G HA3 0.423 4.383 3.960 -0.000 0.000 0.236 1225 G C 0.107 174.949 174.900 -0.098 0.000 1.293 1225 G CA -0.249 44.811 45.100 -0.068 0.000 0.869 1225 G HN 1.665 nan 8.290 nan 0.000 0.556 1226 S N 0.350 115.940 115.700 -0.182 0.000 2.465 1226 S HA 0.144 4.614 4.470 -0.000 0.000 0.186 1226 S C -1.443 172.775 174.600 -0.635 0.000 0.839 1226 S CA -0.954 56.999 58.200 -0.411 0.000 1.037 1226 S CB 0.791 63.836 63.200 -0.259 0.000 1.407 1226 S HN 0.403 nan 8.310 nan 0.000 0.396 1227 D N 2.780 122.895 120.400 -0.475 0.000 2.500 1227 D HA 0.344 4.984 4.640 -0.000 0.000 0.219 1227 D C 0.850 176.983 176.300 -0.278 0.000 1.137 1227 D CA -0.408 53.407 54.000 -0.308 0.000 0.946 1227 D CB 0.319 41.032 40.800 -0.145 0.000 1.022 1227 D HN 0.560 nan 8.370 nan 0.000 0.518 1228 H N 1.134 120.197 119.070 -0.012 0.000 2.582 1228 H HA 0.148 4.704 4.556 -0.000 0.000 0.269 1228 H C 1.524 176.846 175.328 -0.010 0.000 0.962 1228 H CA 0.471 56.512 56.048 -0.011 0.000 1.230 1228 H CB 0.331 30.086 29.762 -0.012 0.000 1.445 1228 H HN 0.350 nan 8.280 nan 0.000 0.528 1229 M N 0.634 120.276 119.600 0.070 0.000 2.134 1229 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 1229 M C 0.767 177.077 176.300 0.016 0.000 1.076 1229 M CA 0.618 55.941 55.300 0.039 0.000 1.143 1229 M CB 0.180 32.791 32.600 0.019 0.000 1.346 1229 M HN -0.180 nan 8.290 nan 0.000 0.421 1230 V N 1.580 121.492 119.914 -0.004 0.000 2.686 1230 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 1230 V C 0.256 176.349 176.094 -0.003 0.000 1.055 1230 V CA -0.282 62.014 62.300 -0.008 0.000 1.050 1230 V CB 0.671 32.482 31.823 -0.021 0.000 0.984 1230 V HN 0.609 nan 8.190 nan 0.000 0.482 1231 S N 0.000 115.700 115.700 -0.001 0.000 2.498 1231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1231 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1231 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1231 S HN 0.000 nan 8.310 nan 0.000 0.517