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 2wqs_1_A DATA FIRST_RESID 1081 DATA SEQUENCE AMVNKNKEGL NIDGKEVLAG STNYYELTWD LDQYKGDKSS KEAIQNGFYY DATA SEQUENCE VDDYPEEALD VRPDLVKVAD EKGNQVSGVS VQQYDSLEAA PKKVQDLLKK DATA SEQUENCE ANITVKGAFQ LFSADNPEEF YKQYVATGTS LVITDPMTVK SEFGKTGGKY DATA SEQUENCE ENKAYQIDFG NGYATEVVVN NVPKITPKKD VTVSLDPTSE NLDGQTVQLY DATA SEQUENCE QTFNYRLIGG LIPQNHSEEL EDYSFVDDYD QAGDQYTGNY KTFSSLNLTM DATA SEQUENCE KDGSVIKAGT DLTSQTTAET DATNGIVTVR FKEDFLQKIS LDSPFQAETY DATA SEQUENCE LQMRRIAIGT FENTYVNTVN KVAYASNTVR TTT 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 1081 A HA 0.000 nan 4.320 nan 0.000 0.244 1081 A C 0.000 177.636 177.584 0.086 0.000 1.274 1081 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1081 A CB 0.000 19.043 19.000 0.072 0.000 0.831 1082 M N 3.222 122.861 119.600 0.065 0.000 2.393 1082 M HA 0.742 5.230 4.480 0.013 0.000 0.299 1082 M C -1.506 174.849 176.300 0.092 0.000 1.103 1082 M CA -0.745 54.598 55.300 0.072 0.000 0.910 1082 M CB 1.948 34.571 32.600 0.038 0.000 1.659 1082 M HN 1.430 nan 8.290 nan 0.000 0.445 1083 V N 1.326 121.316 119.914 0.126 0.000 3.040 1083 V HA 0.717 4.845 4.120 0.013 0.000 0.312 1083 V C -1.282 174.942 176.094 0.217 0.000 1.115 1083 V CA -0.803 61.578 62.300 0.136 0.000 0.998 1083 V CB 1.989 33.862 31.823 0.084 0.000 1.042 1083 V HN 0.944 nan 8.190 nan 0.000 0.433 1084 N N 1.749 120.553 118.700 0.173 0.000 2.399 1084 N HA 0.568 5.316 4.740 0.013 0.000 0.295 1084 N C -0.968 174.557 175.510 0.025 0.000 1.048 1084 N CA -0.492 52.600 53.050 0.070 0.000 0.886 1084 N CB 1.777 40.277 38.487 0.022 0.000 1.185 1084 N HN 0.890 nan 8.380 nan 0.000 0.487 1085 K N 1.101 121.510 120.400 0.014 0.000 2.435 1085 K HA 0.364 4.692 4.320 0.013 0.000 0.251 1085 K C -0.330 176.325 176.600 0.091 0.000 0.954 1085 K CA -0.968 55.341 56.287 0.037 0.000 0.820 1085 K CB 1.306 33.824 32.500 0.030 0.000 1.292 1085 K HN 0.706 nan 8.250 nan 0.000 0.436 1086 N N 0.523 119.256 118.700 0.054 0.000 2.366 1086 N HA 0.019 4.767 4.740 0.013 0.000 0.277 1086 N C 0.619 176.062 175.510 -0.112 0.000 1.275 1086 N CA -0.253 52.853 53.050 0.093 0.000 0.964 1086 N CB 0.429 38.944 38.487 0.047 0.000 1.167 1086 N HN 0.557 nan 8.380 nan 0.000 0.568 1087 K N -1.053 119.211 120.400 -0.226 0.000 2.211 1087 K HA -0.072 4.256 4.320 0.013 0.000 0.203 1087 K C 0.238 176.601 176.600 -0.397 0.000 1.050 1087 K CA 1.054 56.928 56.287 -0.688 0.000 0.945 1087 K CB 0.086 32.363 32.500 -0.372 0.000 0.732 1087 K HN 0.467 nan 8.250 nan 0.000 0.451 1088 E N -0.574 119.504 120.200 -0.203 0.000 2.465 1088 E HA 0.058 4.416 4.350 0.013 0.000 0.191 1088 E C 0.878 177.410 176.600 -0.115 0.000 1.053 1088 E CA 0.669 56.986 56.400 -0.137 0.000 0.869 1088 E CB 0.720 30.369 29.700 -0.085 0.000 0.977 1088 E HN 0.550 nan 8.360 nan 0.000 0.483 1089 G N 1.372 110.095 108.800 -0.130 0.000 2.157 1089 G HA2 -0.277 3.690 3.960 0.013 0.000 0.248 1089 G HA3 -0.277 3.690 3.960 0.013 0.000 0.248 1089 G C 0.059 174.931 174.900 -0.047 0.000 0.979 1089 G CA 0.222 45.272 45.100 -0.084 0.000 0.650 1089 G HN 0.283 nan 8.290 nan 0.000 0.529 1090 L N 1.755 122.952 121.223 -0.043 0.000 2.410 1090 L HA 0.472 4.820 4.340 0.013 0.000 0.273 1090 L C 0.640 177.502 176.870 -0.013 0.000 1.152 1090 L CA -0.913 53.911 54.840 -0.028 0.000 0.855 1090 L CB 0.636 42.676 42.059 -0.030 0.000 1.129 1090 L HN 0.285 nan 8.230 nan 0.000 0.463 1091 N N 5.373 124.069 118.700 -0.007 0.000 2.483 1091 N HA 0.019 4.767 4.740 0.013 0.000 0.264 1091 N C 0.217 175.728 175.510 0.003 0.000 1.197 1091 N CA 0.209 53.263 53.050 0.005 0.000 0.927 1091 N CB 0.478 38.971 38.487 0.009 0.000 1.065 1091 N HN 0.738 nan 8.380 nan 0.000 0.461 1092 I N -0.837 119.739 120.570 0.010 0.000 3.658 1092 I HA 0.335 4.513 4.170 0.013 0.000 0.328 1092 I C -0.773 175.350 176.117 0.010 0.000 1.567 1092 I CA -0.794 60.509 61.300 0.006 0.000 1.078 1092 I CB 0.177 38.183 38.000 0.010 0.000 1.267 1092 I HN 0.040 nan 8.210 nan 0.000 0.495 1093 D N 2.886 123.298 120.400 0.021 0.000 2.488 1093 D HA 0.218 4.866 4.640 0.013 0.000 0.238 1093 D C 1.511 177.813 176.300 0.003 0.000 1.138 1093 D CA 1.727 55.742 54.000 0.025 0.000 0.873 1093 D CB 1.156 41.976 40.800 0.033 0.000 1.183 1093 D HN 0.594 nan 8.370 nan 0.000 0.458 1094 G N 1.910 110.702 108.800 -0.012 0.000 2.184 1094 G HA2 -0.339 3.629 3.960 0.013 0.000 0.264 1094 G HA3 -0.339 3.629 3.960 0.013 0.000 0.264 1094 G C 0.480 175.365 174.900 -0.025 0.000 0.975 1094 G CA 0.458 45.544 45.100 -0.025 0.000 0.642 1094 G HN 0.509 nan 8.290 nan 0.000 0.536 1095 K N 0.773 121.163 120.400 -0.017 0.000 2.168 1095 K HA 0.369 4.697 4.320 0.013 0.000 0.258 1095 K C 0.257 176.866 176.600 0.014 0.000 1.010 1095 K CA -0.510 55.777 56.287 0.001 0.000 0.929 1095 K CB 0.541 33.045 32.500 0.006 0.000 0.998 1095 K HN 0.187 nan 8.250 nan 0.000 0.479 1096 E N 1.603 121.834 120.200 0.052 0.000 2.324 1096 E HA 0.099 4.457 4.350 0.013 0.000 0.271 1096 E C -0.689 175.983 176.600 0.120 0.000 1.028 1096 E CA -0.096 56.355 56.400 0.086 0.000 0.890 1096 E CB 1.101 30.869 29.700 0.112 0.000 1.004 1096 E HN 0.138 nan 8.360 nan 0.000 0.431 1097 V N 5.033 125.033 119.914 0.142 0.000 2.407 1097 V HA 0.241 4.369 4.120 0.013 0.000 0.291 1097 V C 0.354 176.556 176.094 0.180 0.000 1.018 1097 V CA -0.725 61.675 62.300 0.166 0.000 0.842 1097 V CB 1.264 33.215 31.823 0.213 0.000 0.996 1097 V HN 0.513 nan 8.190 nan 0.000 0.426 1098 L N 3.761 125.071 121.223 0.145 0.000 2.461 1098 L HA 0.451 4.799 4.340 0.013 0.000 0.272 1098 L C 1.178 178.141 176.870 0.155 0.000 1.197 1098 L CA -0.067 54.859 54.840 0.144 0.000 0.836 1098 L CB 0.571 42.697 42.059 0.112 0.000 1.105 1098 L HN 0.797 nan 8.230 nan 0.000 0.477 1099 A N 2.312 125.253 122.820 0.202 0.000 2.587 1099 A HA 0.340 4.668 4.320 0.013 0.000 0.235 1099 A C 1.300 178.947 177.584 0.105 0.000 1.044 1099 A CA 0.713 52.854 52.037 0.173 0.000 0.754 1099 A CB -0.379 18.762 19.000 0.236 0.000 0.968 1099 A HN 1.168 nan 8.150 nan 0.000 0.509 1100 G N 1.605 110.430 108.800 0.041 0.000 2.217 1100 G HA2 -0.216 3.752 3.960 0.013 0.000 0.246 1100 G HA3 -0.216 3.752 3.960 0.013 0.000 0.246 1100 G C 0.586 175.491 174.900 0.007 0.000 0.990 1100 G CA 0.481 45.588 45.100 0.012 0.000 0.627 1100 G HN 1.244 nan 8.290 nan 0.000 0.522 1101 S N 0.427 116.141 115.700 0.022 0.000 2.652 1101 S HA 0.664 5.142 4.470 0.013 0.000 0.270 1101 S C 0.289 174.860 174.600 -0.048 0.000 1.243 1101 S CA 0.318 58.531 58.200 0.021 0.000 0.999 1101 S CB 1.548 64.785 63.200 0.061 0.000 0.973 1101 S HN 0.423 nan 8.310 nan 0.000 0.544 1102 T N 2.913 117.420 114.554 -0.079 0.000 2.823 1102 T HA 0.344 4.702 4.350 0.013 0.000 0.279 1102 T C -0.381 174.115 174.700 -0.339 0.000 0.998 1102 T CA -0.799 61.119 62.100 -0.304 0.000 0.994 1102 T CB 0.514 69.044 68.868 -0.564 0.000 0.960 1102 T HN 0.461 nan 8.240 nan 0.000 0.448 1103 N N 2.803 121.249 118.700 -0.424 0.000 2.462 1103 N HA 0.150 4.898 4.740 0.013 0.000 0.242 1103 N C -1.020 174.126 175.510 -0.607 0.000 1.010 1103 N CA -0.183 52.571 53.050 -0.494 0.000 0.939 1103 N CB 0.864 38.949 38.487 -0.671 0.000 1.127 1103 N HN 0.595 nan 8.380 nan 0.000 0.509 1104 Y N 2.078 122.216 120.300 -0.269 0.000 2.667 1104 Y HA 0.150 4.705 4.550 0.008 0.000 0.340 1104 Y C 0.125 175.962 175.900 -0.106 0.000 1.303 1104 Y CA -0.668 57.347 58.100 -0.141 0.000 1.769 1104 Y CB -0.657 37.759 38.460 -0.075 0.000 1.804 1104 Y HN 0.398 nan 8.280 nan 0.000 0.451 1105 Y N 1.037 121.387 120.300 0.083 0.000 2.702 1105 Y HA 0.031 4.590 4.550 0.016 0.000 0.336 1105 Y C 0.628 176.553 175.900 0.043 0.000 1.235 1105 Y CA -0.248 57.890 58.100 0.062 0.000 1.492 1105 Y CB 0.441 38.928 38.460 0.045 0.000 1.308 1105 Y HN 0.379 nan 8.280 nan 0.000 0.589 1106 E N 4.071 124.393 120.200 0.205 0.000 2.216 1106 E HA 0.393 4.751 4.350 0.013 0.000 0.260 1106 E C -1.394 175.230 176.600 0.040 0.000 0.880 1106 E CA -0.541 55.911 56.400 0.086 0.000 0.765 1106 E CB 1.370 31.109 29.700 0.064 0.000 1.174 1106 E HN 0.468 nan 8.360 nan 0.000 0.417 1107 L N 2.354 123.538 121.223 -0.066 0.000 2.282 1107 L HA 0.416 4.764 4.340 0.013 0.000 0.288 1107 L C 0.165 176.952 176.870 -0.139 0.000 1.033 1107 L CA -0.748 54.018 54.840 -0.124 0.000 0.807 1107 L CB 1.391 43.238 42.059 -0.354 0.000 1.209 1107 L HN 0.362 nan 8.230 nan 0.000 0.423 1108 T N 1.622 116.185 114.554 0.014 0.000 2.780 1108 T HA 0.127 4.485 4.350 0.013 0.000 0.294 1108 T C -0.613 174.212 174.700 0.209 0.000 0.949 1108 T CA -0.091 62.058 62.100 0.082 0.000 1.074 1108 T CB 0.638 69.570 68.868 0.108 0.000 0.910 1108 T HN 0.384 nan 8.240 nan 0.000 0.501 1109 W N 5.131 126.431 121.300 -0.000 0.000 2.309 1109 W HA 0.285 4.953 4.660 0.013 0.000 0.332 1109 W C -0.631 175.980 176.519 0.153 0.000 0.962 1109 W CA -1.515 55.914 57.345 0.141 0.000 1.497 1109 W CB -0.052 29.411 29.460 0.005 0.000 1.308 1109 W HN 0.534 nan 8.180 nan 0.000 0.384 1110 D N 4.603 125.310 120.400 0.512 0.000 2.339 1110 D HA 0.111 4.759 4.640 0.013 0.000 0.241 1110 D C 0.549 177.054 176.300 0.342 0.000 1.183 1110 D CA 0.070 54.257 54.000 0.313 0.000 0.859 1110 D CB 0.902 41.846 40.800 0.241 0.000 1.067 1110 D HN 0.457 nan 8.370 nan 0.000 0.484 1111 L N 3.022 124.384 121.223 0.233 0.000 2.741 1111 L HA 0.117 4.465 4.340 0.013 0.000 0.237 1111 L C 1.260 178.313 176.870 0.304 0.000 1.178 1111 L CA -0.297 54.718 54.840 0.291 0.000 0.973 1111 L CB 0.306 42.372 42.059 0.012 0.000 1.255 1111 L HN 0.222 nan 8.230 nan 0.000 0.498 1112 D N 1.104 121.627 120.400 0.204 0.000 2.178 1112 D HA -0.230 4.418 4.640 0.013 0.000 0.201 1112 D C 2.147 178.536 176.300 0.149 0.000 0.980 1112 D CA 1.272 55.357 54.000 0.142 0.000 0.842 1112 D CB 0.128 40.985 40.800 0.094 0.000 0.948 1112 D HN 0.539 nan 8.370 nan 0.000 0.472 1113 Q N -0.475 119.410 119.800 0.142 0.000 2.437 1113 Q HA -0.157 4.191 4.340 0.013 0.000 0.210 1113 Q C 1.096 177.115 176.000 0.031 0.000 0.972 1113 Q CA 0.972 56.800 55.803 0.041 0.000 0.903 1113 Q CB -0.394 28.328 28.738 -0.027 0.000 0.967 1113 Q HN 0.352 nan 8.270 nan 0.000 0.486 1114 Y N 0.598 121.024 120.300 0.210 0.000 2.529 1114 Y HA 0.135 4.693 4.550 0.013 0.000 0.290 1114 Y C 1.664 177.659 175.900 0.159 0.000 1.177 1114 Y CA 0.416 58.667 58.100 0.252 0.000 1.305 1114 Y CB 0.320 38.916 38.460 0.227 0.000 1.047 1114 Y HN 0.052 nan 8.280 nan 0.000 0.522 1115 K N 0.518 121.043 120.400 0.209 0.000 2.525 1115 K HA 0.069 4.397 4.320 0.013 0.000 0.192 1115 K C 1.353 178.013 176.600 0.101 0.000 1.029 1115 K CA 0.133 56.496 56.287 0.128 0.000 1.029 1115 K CB -0.189 32.361 32.500 0.083 0.000 0.814 1115 K HN 0.349 nan 8.250 nan 0.000 0.503 1116 G N 0.005 108.867 108.800 0.103 0.000 2.489 1116 G HA2 -0.045 3.923 3.960 0.013 0.000 0.271 1116 G HA3 -0.045 3.923 3.960 0.013 0.000 0.271 1116 G C -0.139 174.807 174.900 0.077 0.000 1.427 1116 G CA -0.318 44.817 45.100 0.058 0.000 1.057 1116 G HN 0.146 nan 8.290 nan 0.000 0.532 1117 D N -0.712 119.710 120.400 0.038 0.000 2.440 1117 D HA 0.160 4.808 4.640 0.013 0.000 0.216 1117 D C 0.519 176.844 176.300 0.041 0.000 1.150 1117 D CA -0.013 54.014 54.000 0.046 0.000 0.832 1117 D CB 0.355 41.169 40.800 0.022 0.000 0.992 1117 D HN 0.215 nan 8.370 nan 0.000 0.502 1118 K N 0.666 121.083 120.400 0.027 0.000 2.319 1118 K HA 0.204 4.532 4.320 0.013 0.000 0.265 1118 K C 0.836 177.543 176.600 0.180 0.000 1.000 1118 K CA -0.141 56.163 56.287 0.029 0.000 0.943 1118 K CB 0.860 33.255 32.500 -0.175 0.000 0.950 1118 K HN -0.007 nan 8.250 nan 0.000 0.485 1119 S N -0.037 115.755 115.700 0.154 0.000 2.632 1119 S HA 0.014 4.492 4.470 0.013 0.000 0.267 1119 S C 1.330 176.025 174.600 0.158 0.000 1.276 1119 S CA -0.213 58.073 58.200 0.144 0.000 0.998 1119 S CB 1.497 64.745 63.200 0.078 0.000 0.953 1119 S HN 0.676 nan 8.310 nan 0.000 0.547 1120 S N 0.678 116.376 115.700 -0.003 0.000 2.399 1120 S HA -0.178 4.300 4.470 0.013 0.000 0.231 1120 S C 1.694 176.152 174.600 -0.236 0.000 1.022 1120 S CA 1.108 59.056 58.200 -0.420 0.000 0.983 1120 S CB -0.639 62.208 63.200 -0.588 0.000 0.803 1120 S HN 0.815 nan 8.310 nan 0.000 0.480 1121 K N 1.204 121.563 120.400 -0.068 0.000 2.057 1121 K HA -0.125 4.202 4.320 0.013 0.000 0.207 1121 K C 2.363 178.984 176.600 0.035 0.000 1.049 1121 K CA 1.552 57.827 56.287 -0.021 0.000 0.931 1121 K CB -0.270 32.234 32.500 0.006 0.000 0.714 1121 K HN 0.577 nan 8.250 nan 0.000 0.440 1122 E N -0.302 119.967 120.200 0.114 0.000 2.077 1122 E HA -0.182 4.176 4.350 0.013 0.000 0.193 1122 E C 1.813 178.581 176.600 0.278 0.000 0.989 1122 E CA 0.996 57.529 56.400 0.221 0.000 0.800 1122 E CB -0.058 29.812 29.700 0.283 0.000 0.746 1122 E HN 0.442 nan 8.360 nan 0.000 0.452 1123 A N 0.919 123.914 122.820 0.291 0.000 1.855 1123 A HA -0.150 4.178 4.320 0.013 0.000 0.215 1123 A C 2.113 179.592 177.584 -0.175 0.000 1.191 1123 A CA 1.146 53.223 52.037 0.066 0.000 0.613 1123 A CB -0.565 18.681 19.000 0.410 0.000 0.829 1123 A HN 0.245 nan 8.150 nan 0.000 0.442 1124 I N -0.535 119.999 120.570 -0.061 0.000 2.394 1124 I HA -0.245 3.933 4.170 0.013 0.000 0.251 1124 I C 2.680 178.742 176.117 -0.093 0.000 1.136 1124 I CA 1.603 62.875 61.300 -0.046 0.000 1.425 1124 I CB -0.189 37.813 38.000 0.002 0.000 1.079 1124 I HN 0.433 nan 8.210 nan 0.000 0.425 1125 Q N 1.260 121.030 119.800 -0.050 0.000 2.119 1125 Q HA -0.173 4.175 4.340 0.013 0.000 0.201 1125 Q C 1.786 177.767 176.000 -0.032 0.000 0.972 1125 Q CA 1.730 57.524 55.803 -0.016 0.000 0.847 1125 Q CB -0.203 28.547 28.738 0.020 0.000 0.903 1125 Q HN 0.420 nan 8.270 nan 0.000 0.433 1126 N N -0.361 118.292 118.700 -0.078 0.000 2.376 1126 N HA 0.089 4.837 4.740 0.013 0.000 0.177 1126 N C 0.512 175.945 175.510 -0.129 0.000 1.024 1126 N CA 1.068 54.081 53.050 -0.063 0.000 0.893 1126 N CB 0.247 38.710 38.487 -0.040 0.000 0.980 1126 N HN 0.372 nan 8.380 nan 0.000 0.439 1127 G N 0.609 109.130 108.800 -0.465 0.000 2.796 1127 G HA2 -0.225 3.743 3.960 0.013 0.000 0.571 1127 G HA3 -0.225 3.743 3.960 0.013 0.000 0.571 1127 G C -1.176 173.070 174.900 -1.091 0.000 1.370 1127 G CA -0.659 44.016 45.100 -0.709 0.000 0.856 1127 G HN 0.160 nan 8.290 nan 0.000 0.538 1128 F N 0.081 119.739 119.950 -0.486 0.000 2.553 1128 F HA 0.707 5.241 4.527 0.013 0.000 0.335 1128 F C -0.135 175.496 175.800 -0.282 0.000 1.148 1128 F CA -0.689 57.180 58.000 -0.218 0.000 0.963 1128 F CB 1.780 40.552 39.000 -0.381 0.000 1.217 1128 F HN 0.536 nan 8.300 nan 0.000 0.441 1129 Y N 1.382 121.954 120.300 0.454 0.000 2.581 1129 Y HA 0.610 5.167 4.550 0.013 0.000 0.345 1129 Y C -1.302 174.648 175.900 0.083 0.000 1.036 1129 Y CA -1.667 56.605 58.100 0.286 0.000 1.042 1129 Y CB 2.287 40.842 38.460 0.157 0.000 1.289 1129 Y HN 0.509 nan 8.280 nan 0.000 0.471 1130 Y N 0.418 120.711 120.300 -0.012 0.000 2.457 1130 Y HA 0.708 5.266 4.550 0.013 0.000 0.343 1130 Y C -1.436 174.562 175.900 0.162 0.000 0.994 1130 Y CA -1.012 56.957 58.100 -0.219 0.000 1.031 1130 Y CB 1.736 39.685 38.460 -0.852 0.000 1.246 1130 Y HN 0.402 nan 8.280 nan 0.000 0.449 1131 V N 4.857 124.893 119.914 0.203 0.000 2.495 1131 V HA 0.311 4.439 4.120 0.013 0.000 0.298 1131 V C -1.042 175.297 176.094 0.409 0.000 1.031 1131 V CA -0.784 61.734 62.300 0.364 0.000 0.871 1131 V CB 1.773 33.743 31.823 0.246 0.000 0.988 1131 V HN 0.707 nan 8.190 nan 0.000 0.432 1132 D N 3.302 123.992 120.400 0.484 0.000 2.440 1132 D HA 0.166 4.814 4.640 0.013 0.000 0.239 1132 D C -1.131 175.405 176.300 0.392 0.000 1.084 1132 D CA -0.329 53.896 54.000 0.375 0.000 0.843 1132 D CB 1.763 42.794 40.800 0.384 0.000 1.097 1132 D HN 0.554 nan 8.370 nan 0.000 0.531 1133 D N 4.235 124.804 120.400 0.281 0.000 2.453 1133 D HA 0.055 4.703 4.640 0.013 0.000 0.223 1133 D C -0.442 175.938 176.300 0.132 0.000 1.183 1133 D CA -0.305 53.827 54.000 0.219 0.000 0.933 1133 D CB -0.404 40.508 40.800 0.188 0.000 1.038 1133 D HN 0.353 nan 8.370 nan 0.000 0.513 1134 Y N 1.509 121.864 120.300 0.092 0.000 2.316 1134 Y HA 0.644 5.201 4.550 0.013 0.000 0.324 1134 Y C -2.313 173.609 175.900 0.036 0.000 1.267 1134 Y CA -2.957 55.159 58.100 0.025 0.000 1.311 1134 Y CB 0.366 38.835 38.460 0.014 0.000 1.267 1134 Y HN 0.126 nan 8.280 nan 0.000 0.516 1135 P HA 0.038 nan 4.420 nan 0.000 0.256 1135 P C 0.046 177.340 177.300 -0.010 0.000 1.689 1135 P CA -0.105 63.006 63.100 0.018 0.000 1.124 1135 P CB 0.691 32.453 31.700 0.103 0.000 1.766 1136 E N 2.983 123.107 120.200 -0.127 0.000 2.347 1136 E HA -0.179 4.179 4.350 0.013 0.000 0.196 1136 E C 0.696 177.295 176.600 -0.001 0.000 1.008 1136 E CA 1.055 57.442 56.400 -0.022 0.000 0.852 1136 E CB -0.216 29.394 29.700 -0.150 0.000 0.783 1136 E HN 0.447 nan 8.360 nan 0.000 0.505 1137 E N 0.607 120.801 120.200 -0.011 0.000 2.150 1137 E HA -0.063 4.295 4.350 0.013 0.000 0.193 1137 E C 1.747 178.322 176.600 -0.042 0.000 0.985 1137 E CA 1.213 57.638 56.400 0.043 0.000 0.814 1137 E CB 0.065 29.835 29.700 0.117 0.000 0.752 1137 E HN 0.452 nan 8.360 nan 0.000 0.466 1138 A N 0.172 122.815 122.820 -0.295 0.000 2.055 1138 A HA 0.228 4.556 4.320 0.013 0.000 0.205 1138 A C 0.835 178.043 177.584 -0.626 0.000 1.235 1138 A CA -0.012 51.491 52.037 -0.890 0.000 0.822 1138 A CB 0.479 18.762 19.000 -1.196 0.000 0.903 1138 A HN 0.002 nan 8.150 nan 0.000 0.473 1139 L N 0.581 121.598 121.223 -0.343 0.000 2.354 1139 L HA 0.485 4.833 4.340 0.013 0.000 0.269 1139 L C -1.501 175.315 176.870 -0.089 0.000 1.005 1139 L CA -0.971 53.721 54.840 -0.247 0.000 0.819 1139 L CB 1.929 43.863 42.059 -0.208 0.000 1.311 1139 L HN 0.025 nan 8.230 nan 0.000 0.423 1140 D N 1.655 121.982 120.400 -0.122 0.000 2.256 1140 D HA 0.311 4.959 4.640 0.013 0.000 0.240 1140 D C -0.256 175.940 176.300 -0.173 0.000 1.062 1140 D CA -0.290 53.645 54.000 -0.109 0.000 0.832 1140 D CB 2.746 43.492 40.800 -0.091 0.000 1.135 1140 D HN 0.030 nan 8.370 nan 0.000 0.484 1141 V N 3.186 122.944 119.914 -0.259 0.000 2.872 1141 V HA 0.032 4.160 4.120 0.013 0.000 0.307 1141 V C 1.081 177.062 176.094 -0.187 0.000 1.072 1141 V CA 0.051 62.175 62.300 -0.295 0.000 1.148 1141 V CB 0.569 32.124 31.823 -0.446 0.000 0.954 1141 V HN 0.307 nan 8.190 nan 0.000 0.490 1142 R N 4.689 125.097 120.500 -0.155 0.000 2.575 1142 R HA 0.266 4.614 4.340 0.013 0.000 0.281 1142 R C -2.043 174.206 176.300 -0.084 0.000 1.272 1142 R CA -1.890 54.144 56.100 -0.111 0.000 1.417 1142 R CB 0.957 31.193 30.300 -0.108 0.000 1.121 1142 R HN 0.519 nan 8.270 nan 0.000 0.583 1143 P HA -0.154 nan 4.420 nan 0.000 0.219 1143 P C 0.771 178.046 177.300 -0.041 0.000 1.146 1143 P CA 1.074 64.126 63.100 -0.080 0.000 0.808 1143 P CB 0.245 31.886 31.700 -0.099 0.000 0.779 1144 D N -0.383 119.996 120.400 -0.035 0.000 2.310 1144 D HA -0.107 4.541 4.640 0.013 0.000 0.212 1144 D C 1.412 177.716 176.300 0.005 0.000 0.965 1144 D CA 0.864 54.855 54.000 -0.014 0.000 0.879 1144 D CB -0.628 40.162 40.800 -0.015 0.000 0.921 1144 D HN 0.267 nan 8.370 nan 0.000 0.510 1145 L N 0.484 121.712 121.223 0.008 0.000 2.693 1145 L HA 0.189 4.537 4.340 0.013 0.000 0.235 1145 L C 0.345 177.248 176.870 0.055 0.000 1.127 1145 L CA -0.260 54.603 54.840 0.039 0.000 0.914 1145 L CB 0.991 43.080 42.059 0.051 0.000 1.193 1145 L HN -0.208 nan 8.230 nan 0.000 0.502 1146 V N 1.703 121.646 119.914 0.049 0.000 2.508 1146 V HA 0.139 4.267 4.120 0.013 0.000 0.281 1146 V C 0.114 176.270 176.094 0.103 0.000 1.041 1146 V CA 0.195 62.552 62.300 0.096 0.000 1.016 1146 V CB 0.736 32.627 31.823 0.113 0.000 0.984 1146 V HN 0.257 nan 8.190 nan 0.000 0.478 1147 K N 3.459 123.922 120.400 0.105 0.000 2.508 1147 K HA 0.781 5.109 4.320 0.013 0.000 0.260 1147 K C -1.746 174.892 176.600 0.063 0.000 0.949 1147 K CA -0.816 55.518 56.287 0.078 0.000 0.834 1147 K CB 2.854 35.385 32.500 0.050 0.000 1.365 1147 K HN 0.347 nan 8.250 nan 0.000 0.437 1148 V N 1.239 121.184 119.914 0.052 0.000 2.588 1148 V HA 0.799 4.927 4.120 0.013 0.000 0.304 1148 V C -0.839 175.237 176.094 -0.031 0.000 1.042 1148 V CA -0.626 61.686 62.300 0.021 0.000 0.877 1148 V CB 1.450 33.321 31.823 0.078 0.000 0.996 1148 V HN 0.972 nan 8.190 nan 0.000 0.425 1149 A N 3.164 125.949 122.820 -0.059 0.000 2.569 1149 A HA 0.883 5.211 4.320 0.013 0.000 0.290 1149 A C -1.008 176.510 177.584 -0.110 0.000 1.136 1149 A CA -0.636 51.353 52.037 -0.080 0.000 0.710 1149 A CB 1.651 20.626 19.000 -0.042 0.000 1.303 1149 A HN 0.860 nan 8.150 nan 0.000 0.413 1150 D N -0.526 119.810 120.400 -0.107 0.000 2.447 1150 D HA 0.232 4.880 4.640 0.013 0.000 0.265 1150 D C 0.465 176.733 176.300 -0.054 0.000 1.250 1150 D CA -0.036 53.906 54.000 -0.096 0.000 1.046 1150 D CB 0.169 40.922 40.800 -0.078 0.000 1.095 1150 D HN 0.542 nan 8.370 nan 0.000 0.555 1151 E N -1.147 119.028 120.200 -0.042 0.000 2.347 1151 E HA -0.083 4.275 4.350 0.013 0.000 0.196 1151 E C 1.232 177.819 176.600 -0.022 0.000 1.008 1151 E CA 0.644 57.029 56.400 -0.025 0.000 0.852 1151 E CB -0.019 29.671 29.700 -0.017 0.000 0.783 1151 E HN 0.386 nan 8.360 nan 0.000 0.505 1152 K N -0.630 119.755 120.400 -0.025 0.000 2.404 1152 K HA 0.110 4.438 4.320 0.013 0.000 0.194 1152 K C 1.018 177.606 176.600 -0.020 0.000 1.023 1152 K CA 0.472 56.747 56.287 -0.021 0.000 1.094 1152 K CB 0.908 33.396 32.500 -0.020 0.000 0.841 1152 K HN 0.202 nan 8.250 nan 0.000 0.523 1153 G N 1.589 110.375 108.800 -0.024 0.000 2.176 1153 G HA2 -0.220 3.748 3.960 0.013 0.000 0.232 1153 G HA3 -0.220 3.748 3.960 0.013 0.000 0.232 1153 G C -0.285 174.603 174.900 -0.020 0.000 0.986 1153 G CA -0.518 44.570 45.100 -0.021 0.000 0.643 1153 G HN 0.273 nan 8.290 nan 0.000 0.522 1154 N N 1.205 119.893 118.700 -0.021 0.000 2.447 1154 N HA 0.172 4.920 4.740 0.013 0.000 0.263 1154 N C 0.517 176.014 175.510 -0.022 0.000 1.226 1154 N CA 0.438 53.480 53.050 -0.014 0.000 0.906 1154 N CB 0.744 39.228 38.487 -0.005 0.000 1.060 1154 N HN 0.700 nan 8.380 nan 0.000 0.468 1155 Q N 1.465 121.258 119.800 -0.012 0.000 2.352 1155 Q HA 0.199 4.547 4.340 0.013 0.000 0.260 1155 Q C -0.964 175.025 176.000 -0.019 0.000 0.976 1155 Q CA -0.230 55.564 55.803 -0.015 0.000 0.881 1155 Q CB 0.765 29.505 28.738 0.002 0.000 1.235 1155 Q HN 0.283 nan 8.270 nan 0.000 0.419 1156 V N 4.107 123.987 119.914 -0.058 0.000 2.370 1156 V HA 0.325 4.453 4.120 0.013 0.000 0.283 1156 V C -0.209 175.879 176.094 -0.010 0.000 1.023 1156 V CA -0.454 61.783 62.300 -0.106 0.000 0.857 1156 V CB 1.312 32.922 31.823 -0.355 0.000 0.985 1156 V HN 0.945 nan 8.190 nan 0.000 0.443 1157 S N 3.005 118.741 115.700 0.061 0.000 2.654 1157 S HA 0.774 5.252 4.470 0.013 0.000 0.283 1157 S C 0.913 175.590 174.600 0.129 0.000 1.180 1157 S CA 0.161 58.412 58.200 0.085 0.000 1.021 1157 S CB 1.610 64.859 63.200 0.082 0.000 1.018 1157 S HN 2.077 nan 8.310 nan 0.000 0.532 1158 G N -0.502 108.371 108.800 0.122 0.000 2.157 1158 G HA2 -0.181 3.787 3.960 0.013 0.000 0.239 1158 G HA3 -0.181 3.787 3.960 0.013 0.000 0.239 1158 G C -0.199 174.793 174.900 0.154 0.000 0.982 1158 G CA -0.069 45.119 45.100 0.146 0.000 0.650 1158 G HN 1.185 nan 8.290 nan 0.000 0.527 1159 V N 1.533 121.538 119.914 0.153 0.000 2.347 1159 V HA 0.676 4.804 4.120 0.013 0.000 0.280 1159 V C 0.480 176.685 176.094 0.186 0.000 1.021 1159 V CA -0.275 62.140 62.300 0.191 0.000 0.847 1159 V CB 1.593 33.584 31.823 0.280 0.000 0.990 1159 V HN 0.314 nan 8.190 nan 0.000 0.444 1160 S N 3.248 119.043 115.700 0.159 0.000 2.608 1160 S HA 0.669 5.147 4.470 0.013 0.000 0.291 1160 S C -0.510 174.115 174.600 0.041 0.000 1.146 1160 S CA -0.466 57.789 58.200 0.091 0.000 1.043 1160 S CB 2.026 65.263 63.200 0.062 0.000 1.037 1160 S HN 0.595 nan 8.310 nan 0.000 0.520 1161 V N 2.879 122.730 119.914 -0.104 0.000 2.540 1161 V HA 0.519 4.647 4.120 0.013 0.000 0.302 1161 V C -1.383 174.517 176.094 -0.323 0.000 1.035 1161 V CA -0.385 61.681 62.300 -0.389 0.000 0.873 1161 V CB 1.667 33.109 31.823 -0.636 0.000 0.992 1161 V HN 0.926 nan 8.190 nan 0.000 0.428 1162 Q N 4.799 124.376 119.800 -0.370 0.000 2.330 1162 Q HA 0.461 4.809 4.340 0.013 0.000 0.269 1162 Q C -1.141 174.459 176.000 -0.667 0.000 1.022 1162 Q CA -0.500 55.020 55.803 -0.472 0.000 0.796 1162 Q CB 2.295 30.773 28.738 -0.434 0.000 1.271 1162 Q HN 0.726 nan 8.270 nan 0.000 0.450 1163 Q N 2.609 122.016 119.800 -0.656 0.000 2.241 1163 Q HA 0.287 4.635 4.340 0.013 0.000 0.254 1163 Q C -1.674 173.842 176.000 -0.808 0.000 0.917 1163 Q CA -0.189 55.275 55.803 -0.565 0.000 0.919 1163 Q CB 0.863 29.417 28.738 -0.306 0.000 1.237 1163 Q HN 0.600 nan 8.270 nan 0.000 0.434 1164 Y N 1.903 121.940 120.300 -0.439 0.000 2.425 1164 Y HA 0.188 4.746 4.550 0.014 0.000 0.344 1164 Y C 0.639 176.370 175.900 -0.282 0.000 0.969 1164 Y CA -0.942 56.900 58.100 -0.429 0.000 1.052 1164 Y CB 1.795 39.822 38.460 -0.721 0.000 1.215 1164 Y HN 0.586 nan 8.280 nan 0.000 0.451 1165 D N 0.707 121.123 120.400 0.027 0.000 2.219 1165 D HA -0.039 4.608 4.640 0.013 0.000 0.205 1165 D C 0.286 176.623 176.300 0.061 0.000 0.970 1165 D CA 1.374 55.391 54.000 0.030 0.000 0.851 1165 D CB 0.300 41.118 40.800 0.030 0.000 0.943 1165 D HN 0.478 nan 8.370 nan 0.000 0.488 1166 S N -1.763 114.006 115.700 0.114 0.000 2.636 1166 S HA 0.195 4.673 4.470 0.013 0.000 0.266 1166 S C 0.334 175.084 174.600 0.251 0.000 1.147 1166 S CA -0.837 57.464 58.200 0.169 0.000 0.815 1166 S CB 1.022 64.270 63.200 0.080 0.000 1.119 1166 S HN -0.081 nan 8.310 nan 0.000 0.470 1167 L N 1.652 123.003 121.223 0.213 0.000 2.017 1167 L HA 0.095 4.443 4.340 0.013 0.000 0.208 1167 L C 2.358 179.241 176.870 0.021 0.000 1.073 1167 L CA 2.279 57.186 54.840 0.112 0.000 0.745 1167 L CB -1.346 40.686 42.059 -0.044 0.000 0.894 1167 L HN 0.912 nan 8.230 nan 0.000 0.432 1168 E N -0.181 120.025 120.200 0.010 0.000 2.118 1168 E HA -0.237 4.121 4.350 0.013 0.000 0.195 1168 E C 2.123 178.715 176.600 -0.012 0.000 0.992 1168 E CA 1.295 57.688 56.400 -0.011 0.000 0.804 1168 E CB -0.461 29.236 29.700 -0.005 0.000 0.741 1168 E HN 0.652 nan 8.360 nan 0.000 0.458 1169 A N 1.484 124.311 122.820 0.011 0.000 2.014 1169 A HA 0.150 4.478 4.320 0.013 0.000 0.218 1169 A C 1.493 179.055 177.584 -0.036 0.000 1.163 1169 A CA 0.777 52.822 52.037 0.014 0.000 0.652 1169 A CB -0.333 18.700 19.000 0.055 0.000 0.808 1169 A HN 0.265 nan 8.150 nan 0.000 0.449 1170 A N 0.399 123.125 122.820 -0.157 0.000 2.425 1170 A HA 0.518 4.846 4.320 0.013 0.000 0.242 1170 A C -2.287 175.142 177.584 -0.258 0.000 1.077 1170 A CA -1.148 50.596 52.037 -0.487 0.000 0.781 1170 A CB -0.375 18.185 19.000 -0.733 0.000 1.020 1170 A HN 0.253 nan 8.150 nan 0.000 0.494 1171 P HA 0.132 nan 4.420 nan 0.000 0.270 1171 P C 0.583 177.818 177.300 -0.107 0.000 1.223 1171 P CA -0.312 62.724 63.100 -0.108 0.000 0.785 1171 P CB 0.552 32.221 31.700 -0.051 0.000 0.923 1172 K N 2.831 123.190 120.400 -0.068 0.000 2.074 1172 K HA -0.225 4.102 4.320 0.013 0.000 0.209 1172 K C 1.799 178.355 176.600 -0.073 0.000 1.048 1172 K CA 1.948 58.196 56.287 -0.065 0.000 0.926 1172 K CB -0.566 31.907 32.500 -0.044 0.000 0.713 1172 K HN 0.321 nan 8.250 nan 0.000 0.444 1173 K N -0.196 120.168 120.400 -0.059 0.000 2.097 1173 K HA -0.102 4.226 4.320 0.013 0.000 0.206 1173 K C 1.726 178.267 176.600 -0.098 0.000 1.049 1173 K CA 1.532 57.784 56.287 -0.059 0.000 0.933 1173 K CB -0.015 32.471 32.500 -0.023 0.000 0.717 1173 K HN 0.050 nan 8.250 nan 0.000 0.442 1174 V N 1.716 121.563 119.914 -0.112 0.000 2.358 1174 V HA -0.222 3.905 4.120 0.013 0.000 0.246 1174 V C 2.350 178.349 176.094 -0.158 0.000 1.047 1174 V CA 1.737 63.952 62.300 -0.142 0.000 1.035 1174 V CB -0.517 31.195 31.823 -0.186 0.000 0.658 1174 V HN 0.415 nan 8.190 nan 0.000 0.452 1175 Q N -0.244 119.467 119.800 -0.149 0.000 2.061 1175 Q HA -0.254 4.094 4.340 0.013 0.000 0.204 1175 Q C 2.055 177.966 176.000 -0.147 0.000 0.984 1175 Q CA 1.923 57.638 55.803 -0.147 0.000 0.846 1175 Q CB -0.279 28.388 28.738 -0.117 0.000 0.902 1175 Q HN 0.605 nan 8.270 nan 0.000 0.421 1176 D N 0.487 120.812 120.400 -0.125 0.000 2.144 1176 D HA -0.125 4.523 4.640 0.013 0.000 0.200 1176 D C 1.864 178.081 176.300 -0.138 0.000 0.978 1176 D CA 0.582 54.514 54.000 -0.114 0.000 0.833 1176 D CB -0.176 40.573 40.800 -0.086 0.000 0.961 1176 D HN 0.092 nan 8.370 nan 0.000 0.470 1177 L N 0.748 121.868 121.223 -0.171 0.000 2.012 1177 L HA -0.157 4.191 4.340 0.013 0.000 0.210 1177 L C 2.183 178.919 176.870 -0.224 0.000 1.073 1177 L CA 1.522 56.227 54.840 -0.225 0.000 0.748 1177 L CB -0.503 41.341 42.059 -0.357 0.000 0.891 1177 L HN 0.010 nan 8.230 nan 0.000 0.431 1178 L N -0.709 120.370 121.223 -0.241 0.000 2.093 1178 L HA -0.210 4.138 4.340 0.013 0.000 0.208 1178 L C 2.648 179.372 176.870 -0.243 0.000 1.085 1178 L CA 1.551 56.224 54.840 -0.278 0.000 0.755 1178 L CB -0.725 41.122 42.059 -0.353 0.000 0.904 1178 L HN 0.347 nan 8.230 nan 0.000 0.435 1179 K N 1.039 121.320 120.400 -0.198 0.000 2.009 1179 K HA -0.260 4.068 4.320 0.013 0.000 0.210 1179 K C 2.259 178.772 176.600 -0.144 0.000 1.049 1179 K CA 1.715 57.904 56.287 -0.163 0.000 0.929 1179 K CB -0.028 32.394 32.500 -0.130 0.000 0.714 1179 K HN 0.076 nan 8.250 nan 0.000 0.440 1180 K N -0.155 120.168 120.400 -0.127 0.000 2.147 1180 K HA -0.087 4.241 4.320 0.013 0.000 0.205 1180 K C 1.630 178.163 176.600 -0.110 0.000 1.049 1180 K CA 1.171 57.399 56.287 -0.099 0.000 0.936 1180 K CB -0.080 32.374 32.500 -0.076 0.000 0.722 1180 K HN 0.248 nan 8.250 nan 0.000 0.446 1181 A N 0.814 123.545 122.820 -0.148 0.000 2.206 1181 A HA -0.059 4.269 4.320 0.013 0.000 0.211 1181 A C 0.575 178.022 177.584 -0.228 0.000 1.158 1181 A CA 0.760 52.695 52.037 -0.170 0.000 0.761 1181 A CB -0.518 18.369 19.000 -0.189 0.000 0.801 1181 A HN 0.712 nan 8.150 nan 0.000 0.473 1182 N N -1.298 117.274 118.700 -0.213 0.000 2.776 1182 N HA -0.138 4.610 4.740 0.013 0.000 0.249 1182 N C -0.817 174.522 175.510 -0.286 0.000 1.111 1182 N CA 0.342 53.261 53.050 -0.217 0.000 0.711 1182 N CB -0.839 37.528 38.487 -0.200 0.000 1.065 1182 N HN 0.505 nan 8.380 nan 0.000 0.556 1183 I N 1.201 121.557 120.570 -0.356 0.000 2.392 1183 I HA 0.288 4.466 4.170 0.013 0.000 0.295 1183 I C 0.786 176.658 176.117 -0.408 0.000 0.985 1183 I CA -0.426 60.563 61.300 -0.517 0.000 1.221 1183 I CB 1.803 39.386 38.000 -0.694 0.000 1.366 1183 I HN 0.055 nan 8.210 nan 0.000 0.467 1184 T N 3.114 117.445 114.554 -0.372 0.000 2.912 1184 T HA 0.775 5.133 4.350 0.013 0.000 0.288 1184 T C -0.404 174.135 174.700 -0.270 0.000 1.030 1184 T CA -0.758 61.176 62.100 -0.276 0.000 1.020 1184 T CB 1.912 70.679 68.868 -0.168 0.000 1.056 1184 T HN 0.415 nan 8.240 nan 0.000 0.480 1185 V N -0.888 118.873 119.914 -0.255 0.000 2.960 1185 V HA 0.734 4.862 4.120 0.013 0.000 0.315 1185 V C -0.863 175.173 176.094 -0.097 0.000 1.087 1185 V CA -1.393 60.794 62.300 -0.189 0.000 0.982 1185 V CB 1.664 33.270 31.823 -0.362 0.000 1.039 1185 V HN 0.957 nan 8.190 nan 0.000 0.437 1186 K N 2.717 123.093 120.400 -0.039 0.000 2.263 1186 K HA 0.645 4.972 4.320 0.013 0.000 0.272 1186 K C 0.825 177.414 176.600 -0.017 0.000 1.033 1186 K CA 0.168 56.441 56.287 -0.023 0.000 0.884 1186 K CB 1.162 33.655 32.500 -0.011 0.000 1.107 1186 K HN 1.470 nan 8.250 nan 0.000 0.460 1187 G N 3.079 111.879 108.800 -0.000 0.000 2.622 1187 G HA2 -0.384 3.583 3.960 0.013 0.000 0.307 1187 G HA3 -0.384 3.583 3.960 0.013 0.000 0.307 1187 G C 0.018 174.958 174.900 0.067 0.000 1.226 1187 G CA -0.000 45.106 45.100 0.011 0.000 0.997 1187 G HN 0.812 nan 8.290 nan 0.000 0.551 1188 A N 0.167 122.951 122.820 -0.059 0.000 2.351 1188 A HA 0.792 5.120 4.320 0.013 0.000 0.257 1188 A C -0.087 177.434 177.584 -0.106 0.000 1.087 1188 A CA 1.102 53.079 52.037 -0.100 0.000 0.798 1188 A CB 0.044 18.901 19.000 -0.238 0.000 1.033 1188 A HN 2.132 nan 8.150 nan 0.000 0.488 1189 F N -1.547 118.379 119.950 -0.040 0.000 2.745 1189 F HA 0.693 5.228 4.527 0.013 0.000 0.316 1189 F C -0.824 175.159 175.800 0.304 0.000 1.155 1189 F CA -1.078 56.991 58.000 0.116 0.000 0.937 1189 F CB 1.174 40.228 39.000 0.091 0.000 1.361 1189 F HN 0.507 nan 8.300 nan 0.000 0.472 1190 Q N 1.377 121.394 119.800 0.360 0.000 2.345 1190 Q HA 0.669 5.017 4.340 0.013 0.000 0.268 1190 Q C -1.913 174.230 176.000 0.239 0.000 1.054 1190 Q CA -1.184 54.657 55.803 0.064 0.000 0.835 1190 Q CB 3.073 31.787 28.738 -0.041 0.000 1.339 1190 Q HN 0.700 nan 8.270 nan 0.000 0.447 1191 L N 2.257 123.521 121.223 0.069 0.000 2.325 1191 L HA 0.551 4.899 4.340 0.013 0.000 0.281 1191 L C -1.795 175.092 176.870 0.028 0.000 1.004 1191 L CA -0.131 54.850 54.840 0.235 0.000 0.823 1191 L CB 0.775 43.055 42.059 0.368 0.000 1.236 1191 L HN 0.482 nan 8.230 nan 0.000 0.415 1192 F N 3.219 123.296 119.950 0.211 0.000 2.421 1192 F HA 0.699 5.233 4.527 0.012 0.000 0.337 1192 F C 0.465 176.431 175.800 0.277 0.000 1.105 1192 F CA -0.161 57.944 58.000 0.175 0.000 1.049 1192 F CB 1.981 41.013 39.000 0.053 0.000 1.139 1192 F HN 0.577 nan 8.300 nan 0.000 0.479 1193 S N 1.513 117.448 115.700 0.391 0.000 2.540 1193 S HA 0.809 5.287 4.470 0.013 0.000 0.275 1193 S C -0.880 173.767 174.600 0.079 0.000 1.123 1193 S CA -1.136 57.205 58.200 0.236 0.000 0.907 1193 S CB 1.546 64.936 63.200 0.316 0.000 1.081 1193 S HN 0.875 nan 8.310 nan 0.000 0.476 1194 A N 2.027 124.742 122.820 -0.174 0.000 2.438 1194 A HA 0.347 4.675 4.320 0.013 0.000 0.280 1194 A C 0.774 178.326 177.584 -0.052 0.000 1.160 1194 A CA -0.409 51.470 52.037 -0.264 0.000 0.821 1194 A CB -0.380 18.206 19.000 -0.690 0.000 1.101 1194 A HN 0.845 nan 8.150 nan 0.000 0.515 1195 D N 1.101 121.526 120.400 0.041 0.000 2.182 1195 D HA -0.102 4.546 4.640 0.013 0.000 0.201 1195 D C 0.341 176.688 176.300 0.079 0.000 0.986 1195 D CA 1.590 55.633 54.000 0.071 0.000 0.847 1195 D CB 0.172 41.022 40.800 0.084 0.000 0.942 1195 D HN 0.564 nan 8.370 nan 0.000 0.467 1196 N N -0.515 118.248 118.700 0.105 0.000 2.716 1196 N HA 0.133 4.881 4.740 0.013 0.000 0.253 1196 N C -2.247 173.372 175.510 0.181 0.000 1.170 1196 N CA -1.744 51.379 53.050 0.122 0.000 0.807 1196 N CB 1.751 40.306 38.487 0.114 0.000 1.183 1196 N HN -0.272 nan 8.380 nan 0.000 0.524 1197 P HA -0.162 nan 4.420 nan 0.000 0.215 1197 P C 1.117 178.641 177.300 0.375 0.000 1.157 1197 P CA 1.204 64.512 63.100 0.346 0.000 0.874 1197 P CB 0.523 32.349 31.700 0.210 0.000 0.790 1198 E N -0.383 119.952 120.200 0.224 0.000 2.085 1198 E HA -0.232 4.126 4.350 0.013 0.000 0.194 1198 E C 1.844 178.548 176.600 0.174 0.000 0.994 1198 E CA 1.139 57.650 56.400 0.185 0.000 0.801 1198 E CB -0.187 29.576 29.700 0.105 0.000 0.743 1198 E HN 0.094 nan 8.360 nan 0.000 0.453 1199 E N -0.038 120.242 120.200 0.132 0.000 2.107 1199 E HA -0.136 4.222 4.350 0.013 0.000 0.191 1199 E C 1.784 178.396 176.600 0.021 0.000 0.982 1199 E CA 0.489 56.922 56.400 0.056 0.000 0.809 1199 E CB -0.422 29.304 29.700 0.043 0.000 0.756 1199 E HN 0.329 nan 8.360 nan 0.000 0.459 1200 F N 0.718 120.645 119.950 -0.039 0.000 2.126 1200 F HA -0.304 4.231 4.527 0.013 0.000 0.299 1200 F C 2.367 177.976 175.800 -0.318 0.000 1.096 1200 F CA 1.553 59.482 58.000 -0.119 0.000 1.255 1200 F CB -0.353 38.542 39.000 -0.176 0.000 0.997 1200 F HN 0.055 nan 8.300 nan 0.000 0.479 1201 Y N 0.998 121.175 120.300 -0.206 0.000 2.145 1201 Y HA -0.215 4.343 4.550 0.013 0.000 0.286 1201 Y C 2.326 178.050 175.900 -0.293 0.000 1.145 1201 Y CA 2.181 60.088 58.100 -0.322 0.000 1.148 1201 Y CB -0.443 37.993 38.460 -0.041 0.000 0.981 1201 Y HN -0.021 nan 8.280 nan 0.000 0.507 1202 K N -0.567 119.768 120.400 -0.108 0.000 2.057 1202 K HA -0.162 4.166 4.320 0.013 0.000 0.206 1202 K C 2.020 178.392 176.600 -0.380 0.000 1.050 1202 K CA 1.537 57.714 56.287 -0.182 0.000 0.935 1202 K CB -0.066 32.400 32.500 -0.057 0.000 0.715 1202 K HN 0.332 nan 8.250 nan 0.000 0.439 1203 Q N -0.922 118.563 119.800 -0.525 0.000 2.250 1203 Q HA -0.021 4.327 4.340 0.013 0.000 0.200 1203 Q C 1.419 176.820 176.000 -0.999 0.000 0.941 1203 Q CA 1.438 56.770 55.803 -0.785 0.000 0.872 1203 Q CB 0.143 28.257 28.738 -1.040 0.000 0.965 1203 Q HN 0.423 nan 8.270 nan 0.000 0.480 1204 Y N -1.012 118.897 120.300 -0.653 0.000 2.576 1204 Y HA 0.077 4.635 4.550 0.014 0.000 0.282 1204 Y C 2.336 177.779 175.900 -0.761 0.000 1.139 1204 Y CA -0.050 57.586 58.100 -0.772 0.000 1.265 1204 Y CB -0.445 37.312 38.460 -1.173 0.000 1.376 1204 Y HN -0.240 nan 8.280 nan 0.000 0.511 1205 V N 0.542 119.967 119.914 -0.816 0.000 2.261 1205 V HA -0.288 3.840 4.120 0.013 0.000 0.246 1205 V C 2.455 178.157 176.094 -0.654 0.000 1.047 1205 V CA 2.183 64.000 62.300 -0.804 0.000 1.015 1205 V CB -1.389 29.765 31.823 -1.116 0.000 0.642 1205 V HN 0.422 nan 8.190 nan 0.000 0.446 1206 A N 0.461 122.791 122.820 -0.818 0.000 2.119 1206 A HA -0.127 4.201 4.320 0.013 0.000 0.217 1206 A C 2.228 179.623 177.584 -0.314 0.000 1.153 1206 A CA 1.818 53.514 52.037 -0.568 0.000 0.692 1206 A CB -0.695 17.954 19.000 -0.584 0.000 0.799 1206 A HN 0.656 nan 8.150 nan 0.000 0.458 1207 T N -4.444 109.918 114.554 -0.320 0.000 3.107 1207 T HA 0.400 4.758 4.350 0.013 0.000 0.249 1207 T C 1.226 175.829 174.700 -0.162 0.000 1.096 1207 T CA 0.904 62.873 62.100 -0.218 0.000 1.012 1207 T CB -0.111 68.616 68.868 -0.235 0.000 0.977 1207 T HN 1.600 nan 8.240 nan 0.000 0.527 1208 G N 1.322 110.021 108.800 -0.169 0.000 2.198 1208 G HA2 -0.229 3.739 3.960 0.013 0.000 0.257 1208 G HA3 -0.229 3.739 3.960 0.013 0.000 0.257 1208 G C 0.033 174.874 174.900 -0.098 0.000 1.042 1208 G CA 0.139 45.179 45.100 -0.101 0.000 0.791 1208 G HN 0.631 nan 8.290 nan 0.000 0.502 1209 T N 1.677 116.144 114.554 -0.146 0.000 3.016 1209 T HA 0.542 4.900 4.350 0.013 0.000 0.335 1209 T C 0.735 175.344 174.700 -0.152 0.000 1.176 1209 T CA 0.188 62.217 62.100 -0.117 0.000 0.987 1209 T CB 1.000 69.825 68.868 -0.071 0.000 1.073 1209 T HN 0.335 nan 8.240 nan 0.000 0.547 1210 S N 3.201 118.845 115.700 -0.092 0.000 2.593 1210 S HA 0.520 4.997 4.470 0.013 0.000 0.269 1210 S C 0.215 174.759 174.600 -0.094 0.000 1.334 1210 S CA -0.657 57.501 58.200 -0.069 0.000 1.015 1210 S CB 0.437 63.650 63.200 0.020 0.000 0.912 1210 S HN 0.471 nan 8.310 nan 0.000 0.541 1211 L N 1.173 122.360 121.223 -0.059 0.000 2.301 1211 L HA 0.723 5.071 4.340 0.013 0.000 0.264 1211 L C -1.106 175.783 176.870 0.031 0.000 1.016 1211 L CA -1.006 53.794 54.840 -0.067 0.000 0.821 1211 L CB 1.738 43.707 42.059 -0.151 0.000 1.346 1211 L HN 0.285 nan 8.230 nan 0.000 0.429 1212 V N 2.285 122.192 119.914 -0.012 0.000 2.482 1212 V HA 0.397 4.525 4.120 0.013 0.000 0.295 1212 V C -0.173 175.883 176.094 -0.063 0.000 1.026 1212 V CA -0.323 61.961 62.300 -0.028 0.000 0.856 1212 V CB 1.867 33.678 31.823 -0.020 0.000 1.001 1212 V HN 0.461 nan 8.190 nan 0.000 0.424 1213 I N 3.869 124.344 120.570 -0.159 0.000 2.352 1213 I HA 0.303 4.480 4.170 0.013 0.000 0.290 1213 I C 0.492 176.538 176.117 -0.120 0.000 1.036 1213 I CA 0.231 61.392 61.300 -0.232 0.000 1.336 1213 I CB 1.302 38.921 38.000 -0.636 0.000 1.407 1213 I HN 0.499 nan 8.210 nan 0.000 0.497 1214 T N 4.569 119.108 114.554 -0.026 0.000 2.767 1214 T HA 0.206 4.564 4.350 0.013 0.000 0.288 1214 T C -0.342 174.409 174.700 0.086 0.000 0.963 1214 T CA -0.223 61.906 62.100 0.049 0.000 1.019 1214 T CB 0.774 69.684 68.868 0.069 0.000 0.923 1214 T HN 0.446 nan 8.240 nan 0.000 0.468 1215 D N 4.340 124.815 120.400 0.126 0.000 2.468 1215 D HA 0.331 4.979 4.640 0.013 0.000 0.272 1215 D C -2.750 173.637 176.300 0.145 0.000 1.221 1215 D CA -1.958 52.135 54.000 0.155 0.000 0.860 1215 D CB 1.064 41.975 40.800 0.186 0.000 1.190 1215 D HN 0.177 nan 8.370 nan 0.000 0.509 1216 P HA 0.435 nan 4.420 nan 0.000 0.284 1216 P C -0.581 176.619 177.300 -0.166 0.000 1.253 1216 P CA -0.359 62.647 63.100 -0.156 0.000 0.800 1216 P CB 1.012 32.531 31.700 -0.301 0.000 0.961 1217 M N 1.089 120.559 119.600 -0.216 0.000 2.324 1217 M HA 0.338 4.826 4.480 0.013 0.000 0.288 1217 M C -0.677 175.483 176.300 -0.234 0.000 1.097 1217 M CA -0.334 54.864 55.300 -0.170 0.000 0.928 1217 M CB 2.445 35.028 32.600 -0.029 0.000 1.648 1217 M HN 0.104 nan 8.290 nan 0.000 0.460 1218 T N 1.945 116.373 114.554 -0.210 0.000 2.837 1218 T HA 0.448 4.806 4.350 0.013 0.000 0.285 1218 T C 0.025 174.606 174.700 -0.197 0.000 0.984 1218 T CA -0.615 61.368 62.100 -0.195 0.000 1.049 1218 T CB 1.503 70.281 68.868 -0.150 0.000 0.947 1218 T HN 0.402 nan 8.240 nan 0.000 0.472 1219 V N 4.351 124.152 119.914 -0.188 0.000 2.521 1219 V HA 0.075 4.203 4.120 0.013 0.000 0.286 1219 V C 0.818 176.840 176.094 -0.120 0.000 1.034 1219 V CA -0.317 61.851 62.300 -0.220 0.000 1.045 1219 V CB -0.040 31.711 31.823 -0.120 0.000 0.974 1219 V HN 0.749 nan 8.190 nan 0.000 0.480 1220 K N 3.531 123.852 120.400 -0.131 0.000 2.511 1220 K HA 0.025 4.353 4.320 0.013 0.000 0.280 1220 K C 1.333 177.959 176.600 0.044 0.000 1.008 1220 K CA 0.037 56.307 56.287 -0.029 0.000 1.050 1220 K CB 0.241 32.746 32.500 0.009 0.000 0.889 1220 K HN 0.710 nan 8.250 nan 0.000 0.484 1221 S N 2.977 118.683 115.700 0.011 0.000 2.400 1221 S HA -0.190 4.288 4.470 0.013 0.000 0.232 1221 S C 1.350 175.956 174.600 0.010 0.000 1.025 1221 S CA 1.652 59.849 58.200 -0.006 0.000 0.993 1221 S CB -0.175 62.985 63.200 -0.067 0.000 0.808 1221 S HN 0.640 nan 8.310 nan 0.000 0.478 1222 E N 0.708 120.931 120.200 0.039 0.000 2.077 1222 E HA -0.146 4.212 4.350 0.013 0.000 0.193 1222 E C 1.656 178.329 176.600 0.122 0.000 0.989 1222 E CA 1.037 57.465 56.400 0.048 0.000 0.800 1222 E CB -0.467 29.268 29.700 0.058 0.000 0.746 1222 E HN 0.478 nan 8.360 nan 0.000 0.452 1223 F N 1.987 121.950 119.950 0.023 0.000 2.236 1223 F HA -0.099 4.432 4.527 0.008 0.000 0.302 1223 F C 2.224 178.082 175.800 0.095 0.000 1.073 1223 F CA 1.553 59.583 58.000 0.050 0.000 1.336 1223 F CB -0.345 38.678 39.000 0.038 0.000 1.040 1223 F HN 0.068 nan 8.300 nan 0.000 0.507 1224 G N -0.532 108.440 108.800 0.287 0.000 2.498 1224 G HA2 -0.237 3.731 3.960 0.013 0.000 0.219 1224 G HA3 -0.237 3.731 3.960 0.013 0.000 0.219 1224 G C 1.678 176.725 174.900 0.245 0.000 1.119 1224 G CA 0.652 45.946 45.100 0.324 0.000 0.766 1224 G HN 0.343 nan 8.290 nan 0.000 0.552 1225 K N -0.302 120.195 120.400 0.162 0.000 2.262 1225 K HA 0.027 4.355 4.320 0.013 0.000 0.200 1225 K C 2.734 179.319 176.600 -0.024 0.000 1.049 1225 K CA 1.308 57.650 56.287 0.092 0.000 0.979 1225 K CB 0.134 32.678 32.500 0.073 0.000 0.773 1225 K HN 0.402 nan 8.250 nan 0.000 0.474 1226 T N -2.087 112.394 114.554 -0.122 0.000 3.021 1226 T HA 0.218 4.576 4.350 0.013 0.000 0.245 1226 T C 1.133 175.689 174.700 -0.241 0.000 1.028 1226 T CA 0.476 62.453 62.100 -0.204 0.000 1.139 1226 T CB -0.073 68.609 68.868 -0.310 0.000 0.884 1226 T HN 0.282 nan 8.240 nan 0.000 0.457 1227 G N 0.253 108.856 108.800 -0.329 0.000 2.804 1227 G HA2 0.366 4.334 3.960 0.013 0.000 0.230 1227 G HA3 0.366 4.334 3.960 0.013 0.000 0.230 1227 G C 0.180 174.961 174.900 -0.199 0.000 1.386 1227 G CA -0.433 44.569 45.100 -0.165 0.000 0.875 1227 G HN 2.066 nan 8.290 nan 0.000 0.557 1228 G N -1.532 107.346 108.800 0.131 0.000 2.351 1228 G HA2 0.498 4.466 3.960 0.013 0.000 0.353 1228 G HA3 0.498 4.466 3.960 0.013 0.000 0.353 1228 G C -0.620 174.493 174.900 0.354 0.000 1.358 1228 G CA 0.136 45.353 45.100 0.194 0.000 0.995 1228 G HN 0.906 nan 8.290 nan 0.000 0.611 1229 K N -0.327 120.215 120.400 0.237 0.000 2.154 1229 K HA 0.645 4.973 4.320 0.013 0.000 0.264 1229 K C -0.386 176.367 176.600 0.255 0.000 1.008 1229 K CA -0.345 56.033 56.287 0.151 0.000 0.937 1229 K CB 0.864 33.404 32.500 0.067 0.000 1.002 1229 K HN 0.662 nan 8.250 nan 0.000 0.469 1230 Y N -1.678 118.690 120.300 0.114 0.000 2.609 1230 Y HA 0.603 5.160 4.550 0.012 0.000 0.342 1230 Y C -0.953 174.991 175.900 0.074 0.000 1.058 1230 Y CA -1.245 56.900 58.100 0.074 0.000 1.055 1230 Y CB 1.553 40.016 38.460 0.004 0.000 1.292 1230 Y HN 0.466 nan 8.280 nan 0.000 0.476 1231 E N 1.162 121.505 120.200 0.239 0.000 2.292 1231 E HA 0.336 4.694 4.350 0.013 0.000 0.272 1231 E C -1.939 174.748 176.600 0.145 0.000 0.881 1231 E CA -0.977 55.497 56.400 0.124 0.000 0.754 1231 E CB 1.777 31.519 29.700 0.071 0.000 1.201 1231 E HN 0.688 nan 8.360 nan 0.000 0.425 1232 N N 2.453 121.199 118.700 0.076 0.000 2.321 1232 N HA 0.358 5.106 4.740 0.013 0.000 0.299 1232 N C -1.732 173.713 175.510 -0.109 0.000 1.048 1232 N CA -0.420 52.592 53.050 -0.064 0.000 0.836 1232 N CB 1.028 39.266 38.487 -0.415 0.000 1.269 1232 N HN 0.257 nan 8.380 nan 0.000 0.486 1233 K N 1.507 121.844 120.400 -0.106 0.000 2.371 1233 K HA 0.863 5.191 4.320 0.013 0.000 0.251 1233 K C -1.301 175.146 176.600 -0.255 0.000 0.934 1233 K CA -0.985 55.187 56.287 -0.193 0.000 0.798 1233 K CB 2.096 34.505 32.500 -0.151 0.000 1.204 1233 K HN 0.553 nan 8.250 nan 0.000 0.427 1234 A N 2.050 124.602 122.820 -0.445 0.000 2.527 1234 A HA 0.822 5.150 4.320 0.013 0.000 0.293 1234 A C -1.862 175.260 177.584 -0.769 0.000 1.117 1234 A CA -0.665 51.163 52.037 -0.349 0.000 0.723 1234 A CB 0.967 19.961 19.000 -0.010 0.000 1.313 1234 A HN 0.631 nan 8.150 nan 0.000 0.411 1235 Y N -0.443 119.677 120.300 -0.300 0.000 2.513 1235 Y HA 0.549 5.107 4.550 0.013 0.000 0.340 1235 Y C -0.068 175.378 175.900 -0.756 0.000 1.055 1235 Y CA -0.442 57.437 58.100 -0.369 0.000 1.020 1235 Y CB 2.240 40.567 38.460 -0.221 0.000 1.301 1235 Y HN 0.797 nan 8.280 nan 0.000 0.453 1236 Q N 2.954 122.482 119.800 -0.454 0.000 2.245 1236 Q HA 0.721 5.069 4.340 0.013 0.000 0.256 1236 Q C -1.498 174.501 176.000 -0.002 0.000 0.942 1236 Q CA -0.683 54.833 55.803 -0.479 0.000 0.896 1236 Q CB 1.331 29.952 28.738 -0.195 0.000 1.272 1236 Q HN 0.734 nan 8.270 nan 0.000 0.442 1237 I N 3.466 124.104 120.570 0.113 0.000 2.410 1237 I HA 0.396 4.574 4.170 0.013 0.000 0.286 1237 I C -0.968 175.339 176.117 0.317 0.000 1.009 1237 I CA -0.565 60.859 61.300 0.207 0.000 1.111 1237 I CB 1.589 39.699 38.000 0.183 0.000 1.262 1237 I HN 0.489 nan 8.210 nan 0.000 0.443 1238 D N 6.415 127.003 120.400 0.312 0.000 2.879 1238 D HA 0.327 4.975 4.640 0.013 0.000 0.236 1238 D C -0.203 176.249 176.300 0.254 0.000 1.171 1238 D CA -0.381 53.776 54.000 0.262 0.000 0.868 1238 D CB 2.295 43.296 40.800 0.335 0.000 1.598 1238 D HN 0.413 nan 8.370 nan 0.000 0.497 1239 F N 1.461 121.528 119.950 0.195 0.000 3.100 1239 F HA -0.239 4.296 4.527 0.013 0.000 0.283 1239 F C 1.484 177.338 175.800 0.090 0.000 0.900 1239 F CA 0.994 59.065 58.000 0.117 0.000 1.010 1239 F CB -1.968 37.090 39.000 0.097 0.000 1.029 1239 F HN 0.806 nan 8.300 nan 0.000 0.637 1240 G N -0.891 108.013 108.800 0.173 0.000 2.184 1240 G HA2 -0.336 3.631 3.960 0.013 0.000 0.264 1240 G HA3 -0.336 3.631 3.960 0.013 0.000 0.264 1240 G C 0.097 175.044 174.900 0.078 0.000 0.975 1240 G CA 0.196 45.362 45.100 0.109 0.000 0.642 1240 G HN 0.528 nan 8.290 nan 0.000 0.536 1241 N N 0.831 119.613 118.700 0.136 0.000 2.400 1241 N HA 0.546 5.293 4.740 0.013 0.000 0.288 1241 N C 0.385 175.897 175.510 0.003 0.000 1.024 1241 N CA 0.403 53.479 53.050 0.043 0.000 0.894 1241 N CB 1.668 40.230 38.487 0.125 0.000 1.173 1241 N HN 0.392 nan 8.380 nan 0.000 0.487 1242 G N 1.090 109.779 108.800 -0.185 0.000 2.372 1242 G HA2 0.460 4.428 3.960 0.013 0.000 0.283 1242 G HA3 0.460 4.428 3.960 0.013 0.000 0.283 1242 G C -1.228 173.456 174.900 -0.360 0.000 1.177 1242 G CA -0.096 44.905 45.100 -0.166 0.000 0.842 1242 G HN 0.419 nan 8.290 nan 0.000 0.503 1243 Y N 0.626 120.973 120.300 0.079 0.000 2.361 1243 Y HA 0.532 5.090 4.550 0.013 0.000 0.337 1243 Y C 0.631 176.596 175.900 0.109 0.000 0.965 1243 Y CA -0.688 57.468 58.100 0.093 0.000 1.091 1243 Y CB 2.149 40.648 38.460 0.065 0.000 1.182 1243 Y HN 0.805 nan 8.280 nan 0.000 0.450 1244 A N 2.220 125.188 122.820 0.248 0.000 2.462 1244 A HA 0.427 4.755 4.320 0.013 0.000 0.243 1244 A C 0.665 178.219 177.584 -0.048 0.000 1.076 1244 A CA 0.036 52.073 52.037 -0.000 0.000 0.773 1244 A CB -0.162 18.833 19.000 -0.008 0.000 1.010 1244 A HN 0.777 nan 8.150 nan 0.000 0.493 1245 T N 0.569 115.015 114.554 -0.180 0.000 2.771 1245 T HA 0.422 4.780 4.350 0.013 0.000 0.290 1245 T C 0.403 175.053 174.700 -0.084 0.000 1.005 1245 T CA -0.202 61.849 62.100 -0.081 0.000 0.944 1245 T CB 0.254 69.083 68.868 -0.066 0.000 1.147 1245 T HN 0.782 nan 8.240 nan 0.000 0.534 1246 E N -0.002 120.178 120.200 -0.034 0.000 2.410 1246 E HA 0.311 4.669 4.350 0.013 0.000 0.255 1246 E C -0.687 175.879 176.600 -0.057 0.000 1.194 1246 E CA -0.721 55.662 56.400 -0.029 0.000 0.955 1246 E CB 0.392 30.093 29.700 0.002 0.000 0.988 1246 E HN 0.398 nan 8.360 nan 0.000 0.461 1247 V N 1.065 120.955 119.914 -0.041 0.000 2.547 1247 V HA 0.266 4.394 4.120 0.013 0.000 0.299 1247 V C -0.105 175.986 176.094 -0.004 0.000 1.040 1247 V CA -0.876 61.397 62.300 -0.044 0.000 0.913 1247 V CB 1.759 33.561 31.823 -0.036 0.000 0.992 1247 V HN 0.500 nan 8.190 nan 0.000 0.449 1248 V N 4.962 124.886 119.914 0.017 0.000 2.495 1248 V HA 0.524 4.652 4.120 0.013 0.000 0.298 1248 V C -0.253 175.870 176.094 0.049 0.000 1.031 1248 V CA -0.527 61.811 62.300 0.063 0.000 0.871 1248 V CB 1.982 33.901 31.823 0.160 0.000 0.988 1248 V HN 0.608 nan 8.190 nan 0.000 0.432 1249 V N 4.832 124.744 119.914 -0.003 0.000 2.581 1249 V HA 0.592 4.720 4.120 0.013 0.000 0.303 1249 V C -0.274 175.719 176.094 -0.169 0.000 1.041 1249 V CA -0.594 61.657 62.300 -0.080 0.000 0.907 1249 V CB 2.072 33.861 31.823 -0.057 0.000 0.994 1249 V HN 1.018 nan 8.190 nan 0.000 0.442 1250 N N 1.959 120.404 118.700 -0.424 0.000 2.647 1250 N HA 0.529 5.277 4.740 0.013 0.000 0.266 1250 N C -1.300 173.918 175.510 -0.487 0.000 1.373 1250 N CA -0.816 51.944 53.050 -0.484 0.000 0.807 1250 N CB 1.770 39.873 38.487 -0.640 0.000 1.513 1250 N HN 0.744 nan 8.380 nan 0.000 0.505 1251 N N -0.495 118.085 118.700 -0.200 0.000 2.238 1251 N HA 0.509 5.257 4.740 0.013 0.000 0.302 1251 N C -1.904 173.688 175.510 0.137 0.000 1.072 1251 N CA -0.571 52.470 53.050 -0.015 0.000 0.792 1251 N CB 1.604 40.104 38.487 0.022 0.000 1.425 1251 N HN 0.169 nan 8.380 nan 0.000 0.478 1252 V N 4.190 124.278 119.914 0.290 0.000 2.350 1252 V HA 0.452 4.580 4.120 0.013 0.000 0.276 1252 V C -2.045 174.171 176.094 0.204 0.000 1.028 1252 V CA -1.648 60.850 62.300 0.330 0.000 0.860 1252 V CB 1.033 33.203 31.823 0.579 0.000 0.990 1252 V HN 0.703 nan 8.190 nan 0.000 0.453 1253 P HA 0.123 nan 4.420 nan 0.000 0.268 1253 P C -0.476 176.848 177.300 0.039 0.000 1.204 1253 P CA -0.300 62.841 63.100 0.068 0.000 0.768 1253 P CB 0.539 32.265 31.700 0.043 0.000 0.842 1254 K N 3.780 124.182 120.400 0.004 0.000 2.312 1254 K HA 0.231 4.559 4.320 0.013 0.000 0.287 1254 K C -0.451 176.098 176.600 -0.085 0.000 1.062 1254 K CA -0.305 55.966 56.287 -0.028 0.000 0.934 1254 K CB 0.080 32.564 32.500 -0.027 0.000 1.027 1254 K HN 0.345 nan 8.250 nan 0.000 0.478 1255 I N 4.478 124.936 120.570 -0.186 0.000 2.312 1255 I HA 0.159 4.337 4.170 0.013 0.000 0.290 1255 I C -0.326 175.635 176.117 -0.260 0.000 1.008 1255 I CA -0.337 60.740 61.300 -0.371 0.000 1.226 1255 I CB 1.325 38.734 38.000 -0.984 0.000 1.371 1255 I HN 0.590 nan 8.210 nan 0.000 0.468 1256 T N 7.119 121.586 114.554 -0.145 0.000 3.209 1256 T HA 0.325 4.683 4.350 0.013 0.000 0.366 1256 T C -2.392 172.290 174.700 -0.030 0.000 1.293 1256 T CA -1.052 61.011 62.100 -0.061 0.000 1.417 1256 T CB 1.050 69.902 68.868 -0.026 0.000 1.013 1256 T HN 0.272 nan 8.240 nan 0.000 0.572 1257 P HA 0.405 nan 4.420 nan 0.000 0.269 1257 P C -0.326 177.025 177.300 0.084 0.000 1.215 1257 P CA -0.493 62.622 63.100 0.025 0.000 0.780 1257 P CB 0.771 32.370 31.700 -0.167 0.000 0.898 1258 K N 1.108 121.635 120.400 0.212 0.000 2.469 1258 K HA 0.528 4.856 4.320 0.013 0.000 0.254 1258 K C -1.194 175.559 176.600 0.255 0.000 0.939 1258 K CA -0.882 55.510 56.287 0.174 0.000 0.812 1258 K CB 1.663 34.232 32.500 0.115 0.000 1.301 1258 K HN 0.233 nan 8.250 nan 0.000 0.433 1259 K N 2.716 123.229 120.400 0.188 0.000 2.397 1259 K HA 0.339 4.667 4.320 0.013 0.000 0.253 1259 K C -1.467 175.199 176.600 0.110 0.000 0.932 1259 K CA -0.618 55.767 56.287 0.164 0.000 0.795 1259 K CB 1.271 33.885 32.500 0.190 0.000 1.159 1259 K HN 0.599 nan 8.250 nan 0.000 0.424 1260 D N 1.394 121.852 120.400 0.097 0.000 2.497 1260 D HA 0.439 5.087 4.640 0.013 0.000 0.243 1260 D C -1.080 175.337 176.300 0.196 0.000 1.039 1260 D CA -0.482 53.586 54.000 0.114 0.000 1.052 1260 D CB 2.157 43.003 40.800 0.077 0.000 1.344 1260 D HN 0.168 nan 8.370 nan 0.000 0.553 1261 V N 0.452 120.484 119.914 0.196 0.000 2.487 1261 V HA 0.681 4.808 4.120 0.013 0.000 0.298 1261 V C 0.136 176.339 176.094 0.182 0.000 1.028 1261 V CA -0.554 61.897 62.300 0.251 0.000 0.860 1261 V CB 1.514 33.457 31.823 0.200 0.000 0.991 1261 V HN 0.830 nan 8.190 nan 0.000 0.427 1262 T N 0.513 115.199 114.554 0.220 0.000 2.838 1262 T HA 0.629 4.987 4.350 0.013 0.000 0.292 1262 T C 0.033 174.842 174.700 0.182 0.000 1.113 1262 T CA -0.094 62.117 62.100 0.185 0.000 1.008 1262 T CB 1.943 70.948 68.868 0.228 0.000 1.259 1262 T HN 0.821 nan 8.240 nan 0.000 0.520 1263 V N -1.395 118.593 119.914 0.123 0.000 3.176 1263 V HA 0.614 4.742 4.120 0.013 0.000 0.332 1263 V C 0.305 176.431 176.094 0.053 0.000 1.414 1263 V CA 0.129 62.488 62.300 0.099 0.000 1.133 1263 V CB -0.642 31.225 31.823 0.072 0.000 1.088 1263 V HN 1.065 nan 8.190 nan 0.000 0.473 1264 S N -0.319 115.410 115.700 0.047 0.000 2.607 1264 S HA 0.660 5.138 4.470 0.013 0.000 0.273 1264 S C -0.047 174.487 174.600 -0.109 0.000 1.148 1264 S CA -0.631 57.552 58.200 -0.028 0.000 0.833 1264 S CB 2.097 65.280 63.200 -0.029 0.000 1.130 1264 S HN 0.180 nan 8.310 nan 0.000 0.470 1265 L N 1.240 122.293 121.223 -0.283 0.000 2.567 1265 L HA 0.280 4.628 4.340 0.013 0.000 0.225 1265 L C 0.582 177.111 176.870 -0.569 0.000 1.119 1265 L CA 0.080 54.501 54.840 -0.698 0.000 0.871 1265 L CB -0.153 41.552 42.059 -0.590 0.000 1.036 1265 L HN 0.642 nan 8.230 nan 0.000 0.459 1266 D N 1.599 121.837 120.400 -0.271 0.000 2.401 1266 D HA 0.020 4.668 4.640 0.013 0.000 0.254 1266 D C -1.614 174.638 176.300 -0.081 0.000 1.192 1266 D CA -1.563 52.328 54.000 -0.181 0.000 0.885 1266 D CB 1.703 42.442 40.800 -0.100 0.000 1.147 1266 D HN -0.072 nan 8.370 nan 0.000 0.478 1267 P HA -0.074 nan 4.420 nan 0.000 0.225 1267 P C 0.981 178.303 177.300 0.037 0.000 1.148 1267 P CA 1.098 64.219 63.100 0.035 0.000 0.779 1267 P CB 0.101 31.798 31.700 -0.004 0.000 0.780 1268 T N -5.909 108.649 114.554 0.008 0.000 3.086 1268 T HA 0.150 4.508 4.350 0.013 0.000 0.250 1268 T C 0.945 175.657 174.700 0.021 0.000 1.074 1268 T CA -0.259 61.849 62.100 0.013 0.000 0.988 1268 T CB -0.588 68.279 68.868 -0.001 0.000 0.988 1268 T HN -0.085 nan 8.240 nan 0.000 0.530 1269 S N 1.393 117.110 115.700 0.028 0.000 2.576 1269 S HA 0.104 4.582 4.470 0.013 0.000 0.272 1269 S C 0.164 174.793 174.600 0.049 0.000 1.352 1269 S CA -0.557 57.664 58.200 0.035 0.000 1.021 1269 S CB 0.411 63.636 63.200 0.043 0.000 0.887 1269 S HN 0.660 nan 8.310 nan 0.000 0.542 1270 E N 1.960 122.185 120.200 0.042 0.000 2.384 1270 E HA -0.001 4.357 4.350 0.013 0.000 0.266 1270 E C -0.320 176.313 176.600 0.056 0.000 1.012 1270 E CA -0.356 56.069 56.400 0.041 0.000 0.901 1270 E CB 0.394 30.111 29.700 0.030 0.000 0.967 1270 E HN 0.538 nan 8.360 nan 0.000 0.435 1271 N N 4.443 123.175 118.700 0.054 0.000 2.430 1271 N HA 0.033 4.781 4.740 0.013 0.000 0.265 1271 N C 0.247 175.788 175.510 0.051 0.000 1.100 1271 N CA 0.112 53.200 53.050 0.063 0.000 0.961 1271 N CB 0.627 39.150 38.487 0.060 0.000 1.075 1271 N HN 0.560 nan 8.380 nan 0.000 0.478 1272 L N 0.975 122.232 121.223 0.056 0.000 2.592 1272 L HA 0.154 4.502 4.340 0.013 0.000 0.227 1272 L C 0.453 177.340 176.870 0.028 0.000 1.127 1272 L CA -0.232 54.624 54.840 0.028 0.000 0.884 1272 L CB -0.394 41.667 42.059 0.002 0.000 1.065 1272 L HN 0.471 nan 8.230 nan 0.000 0.457 1273 D N 1.360 121.794 120.400 0.056 0.000 2.531 1273 D HA 0.125 4.772 4.640 0.013 0.000 0.239 1273 D C 1.299 177.619 176.300 0.034 0.000 1.144 1273 D CA 1.525 55.560 54.000 0.059 0.000 0.869 1273 D CB 0.813 41.654 40.800 0.068 0.000 1.160 1273 D HN 0.332 nan 8.370 nan 0.000 0.484 1274 G N 2.893 111.708 108.800 0.025 0.000 2.175 1274 G HA2 -0.249 3.719 3.960 0.013 0.000 0.244 1274 G HA3 -0.249 3.719 3.960 0.013 0.000 0.244 1274 G C 0.435 175.335 174.900 0.000 0.000 0.982 1274 G CA 0.570 45.677 45.100 0.012 0.000 0.641 1274 G HN 0.598 nan 8.290 nan 0.000 0.527 1275 Q N -0.545 119.252 119.800 -0.005 0.000 3.106 1275 Q HA 0.698 5.046 4.340 0.013 0.000 0.247 1275 Q C 0.179 176.159 176.000 -0.033 0.000 1.033 1275 Q CA -0.232 55.561 55.803 -0.016 0.000 0.888 1275 Q CB 0.990 29.720 28.738 -0.013 0.000 1.586 1275 Q HN 0.447 nan 8.270 nan 0.000 0.482 1276 T N -1.779 112.751 114.554 -0.040 0.000 2.895 1276 T HA 0.668 5.026 4.350 0.013 0.000 0.283 1276 T C -0.525 174.126 174.700 -0.082 0.000 1.014 1276 T CA -0.672 61.397 62.100 -0.052 0.000 1.037 1276 T CB 1.142 69.987 68.868 -0.038 0.000 1.006 1276 T HN 0.232 nan 8.240 nan 0.000 0.468 1277 V N 2.597 122.444 119.914 -0.111 0.000 2.531 1277 V HA 0.349 4.476 4.120 0.013 0.000 0.301 1277 V C -0.067 175.970 176.094 -0.095 0.000 1.034 1277 V CA -0.921 61.282 62.300 -0.161 0.000 0.865 1277 V CB 1.732 33.331 31.823 -0.375 0.000 0.995 1277 V HN 0.957 nan 8.190 nan 0.000 0.424 1278 Q N 2.300 122.065 119.800 -0.057 0.000 2.354 1278 Q HA 0.408 4.756 4.340 0.013 0.000 0.244 1278 Q C -0.301 175.659 176.000 -0.067 0.000 0.969 1278 Q CA -0.672 55.103 55.803 -0.045 0.000 0.885 1278 Q CB 1.267 29.997 28.738 -0.014 0.000 1.241 1278 Q HN 0.589 nan 8.270 nan 0.000 0.461 1279 L N 2.750 123.884 121.223 -0.149 0.000 2.525 1279 L HA -0.130 4.218 4.340 0.013 0.000 0.278 1279 L C -0.695 175.988 176.870 -0.312 0.000 1.218 1279 L CA 0.928 55.558 54.840 -0.350 0.000 0.878 1279 L CB -0.347 41.351 42.059 -0.601 0.000 1.127 1279 L HN 0.719 nan 8.230 nan 0.000 0.492 1280 Y N 0.709 121.038 120.300 0.048 0.000 4.936 1280 Y HA -0.291 4.266 4.550 0.013 0.000 0.260 1280 Y C 0.780 176.708 175.900 0.046 0.000 0.928 1280 Y CA 1.056 59.179 58.100 0.039 0.000 1.869 1280 Y CB -2.443 36.032 38.460 0.025 0.000 1.344 1280 Y HN 0.791 nan 8.280 nan 0.000 0.521 1281 Q N 1.336 121.235 119.800 0.164 0.000 2.354 1281 Q HA 0.515 4.862 4.340 0.013 0.000 0.244 1281 Q C -0.086 176.023 176.000 0.183 0.000 0.969 1281 Q CA 0.082 55.973 55.803 0.146 0.000 0.885 1281 Q CB 1.263 30.064 28.738 0.105 0.000 1.241 1281 Q HN 0.263 nan 8.270 nan 0.000 0.461 1282 T N 4.188 118.816 114.554 0.123 0.000 2.856 1282 T HA 0.545 4.903 4.350 0.013 0.000 0.292 1282 T C -0.695 174.091 174.700 0.143 0.000 0.980 1282 T CA -0.314 61.821 62.100 0.058 0.000 1.091 1282 T CB 0.073 68.936 68.868 -0.008 0.000 0.936 1282 T HN 0.534 nan 8.240 nan 0.000 0.503 1283 F N 0.440 120.340 119.950 -0.083 0.000 2.789 1283 F HA 0.680 5.215 4.527 0.013 0.000 0.319 1283 F C -1.117 174.617 175.800 -0.109 0.000 1.168 1283 F CA -1.405 56.540 58.000 -0.091 0.000 0.934 1283 F CB 1.401 40.325 39.000 -0.126 0.000 1.375 1283 F HN 0.237 nan 8.300 nan 0.000 0.480 1284 N N 0.084 118.807 118.700 0.038 0.000 2.319 1284 N HA 0.288 5.036 4.740 0.013 0.000 0.305 1284 N C -2.045 173.511 175.510 0.076 0.000 1.103 1284 N CA -0.491 52.542 53.050 -0.027 0.000 0.815 1284 N CB 1.876 40.502 38.487 0.232 0.000 1.288 1284 N HN 0.512 nan 8.380 nan 0.000 0.493 1285 Y N 0.796 121.129 120.300 0.056 0.000 2.341 1285 Y HA 0.247 4.806 4.550 0.015 0.000 0.340 1285 Y C 0.891 176.735 175.900 -0.093 0.000 0.997 1285 Y CA -0.541 57.595 58.100 0.060 0.000 1.149 1285 Y CB 0.693 39.170 38.460 0.028 0.000 1.171 1285 Y HN 0.213 nan 8.280 nan 0.000 0.494 1286 R N 5.271 125.778 120.500 0.012 0.000 2.198 1286 R HA 0.469 4.817 4.340 0.013 0.000 0.339 1286 R C -1.587 174.547 176.300 -0.276 0.000 1.020 1286 R CA -0.386 55.481 56.100 -0.388 0.000 0.864 1286 R CB 0.119 30.162 30.300 -0.428 0.000 1.105 1286 R HN 0.723 nan 8.270 nan 0.000 0.463 1287 L N 7.388 128.370 121.223 -0.401 0.000 2.283 1287 L HA 0.427 4.775 4.340 0.013 0.000 0.281 1287 L C -0.283 176.494 176.870 -0.155 0.000 1.033 1287 L CA -0.619 53.917 54.840 -0.505 0.000 0.848 1287 L CB 1.234 42.680 42.059 -1.021 0.000 1.226 1287 L HN 0.553 nan 8.230 nan 0.000 0.429 1288 I N 2.611 123.237 120.570 0.093 0.000 2.325 1288 I HA 0.304 4.482 4.170 0.013 0.000 0.291 1288 I C 1.212 177.568 176.117 0.398 0.000 1.019 1288 I CA -0.140 61.295 61.300 0.224 0.000 1.302 1288 I CB 1.331 39.418 38.000 0.146 0.000 1.401 1288 I HN 0.582 nan 8.210 nan 0.000 0.485 1289 G N 4.098 113.190 108.800 0.487 0.000 2.634 1289 G HA2 0.408 4.376 3.960 0.013 0.000 0.255 1289 G HA3 0.408 4.376 3.960 0.013 0.000 0.255 1289 G C 0.379 175.408 174.900 0.216 0.000 1.205 1289 G CA -0.392 44.925 45.100 0.362 0.000 0.884 1289 G HN 0.762 nan 8.290 nan 0.000 0.549 1290 G N -1.338 107.487 108.800 0.041 0.000 2.594 1290 G HA2 0.416 4.384 3.960 0.013 0.000 0.243 1290 G HA3 0.416 4.384 3.960 0.013 0.000 0.243 1290 G C -0.404 174.560 174.900 0.107 0.000 1.229 1290 G CA -0.480 44.611 45.100 -0.014 0.000 0.843 1290 G HN 0.732 nan 8.290 nan 0.000 0.578 1291 L N 2.462 123.711 121.223 0.044 0.000 2.260 1291 L HA 0.387 4.735 4.340 0.013 0.000 0.289 1291 L C -0.289 176.610 176.870 0.049 0.000 1.057 1291 L CA -0.764 54.112 54.840 0.060 0.000 0.811 1291 L CB 0.688 42.767 42.059 0.033 0.000 1.184 1291 L HN 0.235 nan 8.230 nan 0.000 0.429 1292 I N 8.155 128.778 120.570 0.089 0.000 2.337 1292 I HA 0.313 4.491 4.170 0.013 0.000 0.291 1292 I C -1.967 174.177 176.117 0.044 0.000 1.046 1292 I CA -2.370 58.944 61.300 0.022 0.000 1.324 1292 I CB 0.406 38.377 38.000 -0.047 0.000 1.409 1292 I HN 0.486 nan 8.210 nan 0.000 0.494 1293 P HA 0.109 nan 4.420 nan 0.000 0.274 1293 P C -0.478 176.955 177.300 0.221 0.000 1.237 1293 P CA -0.522 62.646 63.100 0.113 0.000 0.793 1293 P CB 0.569 32.324 31.700 0.091 0.000 0.977 1294 Q N 0.817 120.717 119.800 0.167 0.000 2.540 1294 Q HA -0.051 4.297 4.340 0.013 0.000 0.256 1294 Q C 0.042 176.105 176.000 0.105 0.000 1.084 1294 Q CA -0.167 55.724 55.803 0.147 0.000 0.956 1294 Q CB -0.389 28.392 28.738 0.070 0.000 1.303 1294 Q HN 0.399 nan 8.270 nan 0.000 0.509 1295 N N 0.306 118.999 118.700 -0.012 0.000 2.758 1295 N HA -0.173 4.575 4.740 0.013 0.000 0.248 1295 N C -1.113 174.386 175.510 -0.019 0.000 1.076 1295 N CA 1.159 54.178 53.050 -0.052 0.000 0.696 1295 N CB -1.305 37.178 38.487 -0.006 0.000 0.979 1295 N HN 0.856 nan 8.380 nan 0.000 0.550 1296 H N -2.062 117.017 119.070 0.016 0.000 2.508 1296 H HA 0.507 5.074 4.556 0.019 0.000 0.358 1296 H C 1.211 176.548 175.328 0.015 0.000 1.212 1296 H CA 0.104 56.165 56.048 0.022 0.000 1.356 1296 H CB 0.928 30.707 29.762 0.029 0.000 1.525 1296 H HN 0.214 nan 8.280 nan 0.000 0.578 1297 S N -0.021 115.762 115.700 0.138 0.000 2.503 1297 S HA 0.082 4.560 4.470 0.013 0.000 0.215 1297 S C 0.231 174.874 174.600 0.071 0.000 1.003 1297 S CA -0.215 58.024 58.200 0.065 0.000 0.910 1297 S CB 0.286 63.530 63.200 0.073 0.000 0.790 1297 S HN 0.601 nan 8.310 nan 0.000 0.514 1298 E N 1.305 121.583 120.200 0.130 0.000 2.343 1298 E HA 0.404 4.762 4.350 0.013 0.000 0.270 1298 E C -0.921 175.757 176.600 0.129 0.000 0.895 1298 E CA -0.639 55.822 56.400 0.102 0.000 0.767 1298 E CB 1.431 31.187 29.700 0.095 0.000 1.248 1298 E HN 0.177 nan 8.360 nan 0.000 0.440 1299 E N 1.214 121.451 120.200 0.061 0.000 2.467 1299 E HA 0.034 4.392 4.350 0.013 0.000 0.264 1299 E C -0.050 176.561 176.600 0.019 0.000 1.020 1299 E CA 0.241 56.661 56.400 0.033 0.000 0.945 1299 E CB 0.436 30.134 29.700 -0.003 0.000 0.942 1299 E HN 0.310 nan 8.360 nan 0.000 0.449 1300 L N 3.622 124.821 121.223 -0.041 0.000 2.315 1300 L HA 0.075 4.423 4.340 0.013 0.000 0.283 1300 L C 1.562 178.396 176.870 -0.061 0.000 1.089 1300 L CA -0.073 54.712 54.840 -0.092 0.000 0.833 1300 L CB 0.459 42.361 42.059 -0.260 0.000 1.170 1300 L HN 0.403 nan 8.230 nan 0.000 0.442 1301 E N 1.538 121.734 120.200 -0.006 0.000 2.340 1301 E HA 0.052 4.410 4.350 0.013 0.000 0.198 1301 E C -0.349 176.284 176.600 0.055 0.000 0.961 1301 E CA 0.332 56.744 56.400 0.020 0.000 0.905 1301 E CB 0.764 30.481 29.700 0.027 0.000 0.884 1301 E HN 0.641 nan 8.360 nan 0.000 0.491 1302 D N -0.737 119.706 120.400 0.071 0.000 2.990 1302 D HA 0.205 4.852 4.640 0.013 0.000 0.227 1302 D C -1.896 174.512 176.300 0.181 0.000 1.249 1302 D CA -0.664 53.408 54.000 0.119 0.000 0.891 1302 D CB 1.151 41.999 40.800 0.080 0.000 1.647 1302 D HN -0.107 nan 8.370 nan 0.000 0.530 1303 Y N 2.665 123.026 120.300 0.101 0.000 2.359 1303 Y HA 0.498 5.059 4.550 0.019 0.000 0.336 1303 Y C -1.609 174.385 175.900 0.156 0.000 1.098 1303 Y CA -0.313 57.852 58.100 0.107 0.000 1.272 1303 Y CB 1.287 39.823 38.460 0.128 0.000 1.112 1303 Y HN 0.386 nan 8.280 nan 0.000 0.481 1304 S N 4.789 120.457 115.700 -0.054 0.000 2.599 1304 S HA 0.647 5.125 4.470 0.013 0.000 0.294 1304 S C -1.444 173.034 174.600 -0.203 0.000 1.094 1304 S CA -0.615 57.595 58.200 0.017 0.000 0.931 1304 S CB 1.329 64.575 63.200 0.076 0.000 1.093 1304 S HN 0.451 nan 8.310 nan 0.000 0.488 1305 F N 1.126 121.154 119.950 0.130 0.000 2.403 1305 F HA 0.523 5.072 4.527 0.037 0.000 0.355 1305 F C -0.382 175.482 175.800 0.106 0.000 1.119 1305 F CA -0.876 57.232 58.000 0.181 0.000 1.007 1305 F CB 1.240 40.224 39.000 -0.026 0.000 1.194 1305 F HN 0.132 nan 8.300 nan 0.000 0.443 1306 V N 2.699 122.807 119.914 0.324 0.000 2.384 1306 V HA 0.357 4.485 4.120 0.013 0.000 0.287 1306 V C -0.871 175.340 176.094 0.195 0.000 1.020 1306 V CA -0.523 61.877 62.300 0.167 0.000 0.850 1306 V CB 1.669 33.540 31.823 0.079 0.000 0.987 1306 V HN 0.630 nan 8.190 nan 0.000 0.436 1307 D N 3.408 123.877 120.400 0.115 0.000 2.389 1307 D HA 0.162 4.810 4.640 0.013 0.000 0.256 1307 D C -1.079 175.282 176.300 0.101 0.000 1.239 1307 D CA -0.336 53.739 54.000 0.124 0.000 0.925 1307 D CB 1.547 42.402 40.800 0.091 0.000 1.145 1307 D HN 0.528 nan 8.370 nan 0.000 0.542 1308 D N 3.767 124.192 120.400 0.042 0.000 2.453 1308 D HA 0.061 4.709 4.640 0.013 0.000 0.223 1308 D C -0.274 176.011 176.300 -0.025 0.000 1.183 1308 D CA -0.249 53.721 54.000 -0.049 0.000 0.933 1308 D CB -0.334 40.436 40.800 -0.049 0.000 1.038 1308 D HN 0.346 nan 8.370 nan 0.000 0.513 1309 Y N 0.306 120.617 120.300 0.019 0.000 2.326 1309 Y HA 0.439 4.995 4.550 0.010 0.000 0.324 1309 Y C 0.372 176.313 175.900 0.068 0.000 1.291 1309 Y CA -1.396 56.734 58.100 0.050 0.000 1.348 1309 Y CB 0.401 38.930 38.460 0.116 0.000 1.294 1309 Y HN 0.014 nan 8.280 nan 0.000 0.525 1310 D N 2.172 122.721 120.400 0.248 0.000 2.374 1310 D HA -0.006 4.641 4.640 0.013 0.000 0.240 1310 D C 0.803 177.186 176.300 0.138 0.000 1.229 1310 D CA -0.331 53.760 54.000 0.152 0.000 0.895 1310 D CB 0.777 41.717 40.800 0.233 0.000 1.046 1310 D HN 0.743 nan 8.370 nan 0.000 0.498 1311 Q N 3.045 122.872 119.800 0.044 0.000 2.500 1311 Q HA -0.116 4.231 4.340 0.013 0.000 0.213 1311 Q C 1.199 177.217 176.000 0.030 0.000 0.974 1311 Q CA 0.757 56.610 55.803 0.082 0.000 0.918 1311 Q CB -0.282 28.461 28.738 0.009 0.000 0.980 1311 Q HN 0.424 nan 8.270 nan 0.000 0.505 1312 A N 0.903 123.732 122.820 0.015 0.000 2.066 1312 A HA 0.143 4.471 4.320 0.013 0.000 0.218 1312 A C 2.025 179.479 177.584 -0.218 0.000 1.157 1312 A CA 1.248 53.299 52.037 0.024 0.000 0.670 1312 A CB -0.329 18.782 19.000 0.186 0.000 0.804 1312 A HN 0.546 nan 8.150 nan 0.000 0.453 1313 G N -1.904 106.500 108.800 -0.661 0.000 2.695 1313 G HA2 0.311 4.279 3.960 0.013 0.000 0.205 1313 G HA3 0.311 4.279 3.960 0.013 0.000 0.205 1313 G C -0.389 174.187 174.900 -0.540 0.000 1.068 1313 G CA 0.105 44.371 45.100 -1.390 0.000 0.842 1313 G HN 0.310 nan 8.290 nan 0.000 0.628 1314 D N -0.095 120.198 120.400 -0.178 0.000 2.457 1314 D HA 0.571 5.219 4.640 0.013 0.000 0.240 1314 D C -0.990 175.375 176.300 0.108 0.000 1.041 1314 D CA -0.240 53.786 54.000 0.044 0.000 0.861 1314 D CB 2.363 43.292 40.800 0.216 0.000 1.394 1314 D HN 0.057 nan 8.370 nan 0.000 0.473 1315 Q N 1.421 121.218 119.800 -0.005 0.000 2.304 1315 Q HA 0.251 4.599 4.340 0.013 0.000 0.270 1315 Q C -1.903 174.009 176.000 -0.146 0.000 1.035 1315 Q CA -0.842 54.969 55.803 0.013 0.000 0.781 1315 Q CB 1.111 29.867 28.738 0.029 0.000 1.261 1315 Q HN 0.404 nan 8.270 nan 0.000 0.444 1316 Y N 2.858 122.949 120.300 -0.348 0.000 2.377 1316 Y HA 0.234 4.796 4.550 0.019 0.000 0.330 1316 Y C 1.083 176.895 175.900 -0.148 0.000 1.108 1316 Y CA 0.644 58.540 58.100 -0.340 0.000 1.308 1316 Y CB 1.158 39.427 38.460 -0.319 0.000 1.216 1316 Y HN 0.814 nan 8.280 nan 0.000 0.518 1317 T N 1.094 115.272 114.554 -0.627 0.000 3.088 1317 T HA 0.188 4.546 4.350 0.013 0.000 0.259 1317 T C 1.427 175.728 174.700 -0.665 0.000 1.122 1317 T CA 0.550 62.349 62.100 -0.501 0.000 1.095 1317 T CB -0.503 68.167 68.868 -0.331 0.000 0.930 1317 T HN 1.421 nan 8.240 nan 0.000 0.508 1318 G N 1.327 109.272 108.800 -1.425 0.000 2.176 1318 G HA2 -0.214 3.754 3.960 0.013 0.000 0.253 1318 G HA3 -0.214 3.754 3.960 0.013 0.000 0.253 1318 G C -0.183 174.487 174.900 -0.385 0.000 0.979 1318 G CA -0.163 44.416 45.100 -0.870 0.000 0.641 1318 G HN 0.613 nan 8.290 nan 0.000 0.530 1319 N N -0.001 118.478 118.700 -0.368 0.000 2.362 1319 N HA 0.699 5.446 4.740 0.013 0.000 0.298 1319 N C -0.577 175.035 175.510 0.169 0.000 1.048 1319 N CA -0.014 52.988 53.050 -0.080 0.000 0.858 1319 N CB 1.768 40.177 38.487 -0.131 0.000 1.218 1319 N HN 0.635 nan 8.380 nan 0.000 0.488 1320 Y N -1.339 118.977 120.300 0.025 0.000 2.638 1320 Y HA 0.611 5.173 4.550 0.021 0.000 0.335 1320 Y C -1.407 174.456 175.900 -0.062 0.000 1.155 1320 Y CA -1.057 57.061 58.100 0.031 0.000 1.046 1320 Y CB 1.481 39.968 38.460 0.044 0.000 1.303 1320 Y HN 0.172 nan 8.280 nan 0.000 0.460 1321 K N 0.977 121.364 120.400 -0.020 0.000 2.477 1321 K HA 0.734 5.062 4.320 0.013 0.000 0.255 1321 K C -1.556 174.931 176.600 -0.190 0.000 0.952 1321 K CA -1.156 54.952 56.287 -0.299 0.000 0.826 1321 K CB 2.648 34.944 32.500 -0.339 0.000 1.331 1321 K HN 0.818 nan 8.250 nan 0.000 0.437 1322 T N 1.685 115.952 114.554 -0.479 0.000 2.861 1322 T HA 0.603 4.961 4.350 0.013 0.000 0.287 1322 T C -1.251 173.139 174.700 -0.517 0.000 1.003 1322 T CA -0.591 61.323 62.100 -0.310 0.000 0.977 1322 T CB 0.440 69.167 68.868 -0.236 0.000 0.996 1322 T HN 0.268 nan 8.240 nan 0.000 0.448 1323 F N 1.239 121.260 119.950 0.118 0.000 2.563 1323 F HA 0.538 5.073 4.527 0.014 0.000 0.316 1323 F C 0.892 176.771 175.800 0.132 0.000 1.076 1323 F CA -1.134 56.934 58.000 0.114 0.000 0.921 1323 F CB 1.603 40.670 39.000 0.113 0.000 1.209 1323 F HN 0.538 nan 8.300 nan 0.000 0.462 1324 S N -0.010 115.853 115.700 0.271 0.000 2.562 1324 S HA 0.156 4.634 4.470 0.013 0.000 0.281 1324 S C 0.469 175.139 174.600 0.116 0.000 1.333 1324 S CA -0.526 57.748 58.200 0.124 0.000 1.052 1324 S CB 1.229 64.484 63.200 0.091 0.000 0.884 1324 S HN 0.605 nan 8.310 nan 0.000 0.506 1325 S N 2.062 117.779 115.700 0.028 0.000 2.524 1325 S HA 0.339 4.817 4.470 0.013 0.000 0.216 1325 S C 0.269 174.879 174.600 0.017 0.000 0.987 1325 S CA -0.117 58.109 58.200 0.045 0.000 0.909 1325 S CB -0.585 62.641 63.200 0.042 0.000 0.781 1325 S HN 0.657 nan 8.310 nan 0.000 0.521 1326 L N 0.731 121.948 121.223 -0.010 0.000 2.600 1326 L HA 0.432 4.780 4.340 0.013 0.000 0.257 1326 L C -1.189 175.687 176.870 0.011 0.000 1.048 1326 L CA -1.207 53.632 54.840 -0.001 0.000 0.869 1326 L CB 1.059 43.107 42.059 -0.017 0.000 1.482 1326 L HN -0.137 nan 8.230 nan 0.000 0.408 1327 N N 2.094 120.808 118.700 0.025 0.000 2.454 1327 N HA 0.342 5.090 4.740 0.013 0.000 0.260 1327 N C -1.031 174.504 175.510 0.042 0.000 1.218 1327 N CA 0.224 53.297 53.050 0.038 0.000 0.904 1327 N CB 0.570 39.078 38.487 0.035 0.000 1.065 1327 N HN 0.354 nan 8.380 nan 0.000 0.462 1328 L N 1.640 122.901 121.223 0.062 0.000 2.333 1328 L HA 0.376 4.724 4.340 0.013 0.000 0.280 1328 L C 0.236 177.146 176.870 0.066 0.000 1.004 1328 L CA -0.715 54.174 54.840 0.082 0.000 0.820 1328 L CB 1.643 43.781 42.059 0.132 0.000 1.247 1328 L HN 0.288 nan 8.230 nan 0.000 0.416 1329 T N 3.812 118.397 114.554 0.051 0.000 2.799 1329 T HA 0.518 4.876 4.350 0.013 0.000 0.286 1329 T C 0.217 174.920 174.700 0.005 0.000 0.973 1329 T CA -0.644 61.473 62.100 0.028 0.000 1.035 1329 T CB 1.155 70.034 68.868 0.019 0.000 0.932 1329 T HN 0.268 nan 8.240 nan 0.000 0.469 1330 M N 2.253 121.848 119.600 -0.008 0.000 2.368 1330 M HA 0.409 4.897 4.480 0.013 0.000 0.311 1330 M C 1.464 177.740 176.300 -0.040 0.000 1.168 1330 M CA -0.824 54.451 55.300 -0.042 0.000 1.044 1330 M CB 0.533 33.113 32.600 -0.034 0.000 1.506 1330 M HN 0.526 nan 8.290 nan 0.000 0.475 1331 K N 0.650 121.016 120.400 -0.057 0.000 2.211 1331 K HA -0.191 4.137 4.320 0.013 0.000 0.204 1331 K C 0.825 177.406 176.600 -0.031 0.000 1.047 1331 K CA 1.706 57.964 56.287 -0.048 0.000 0.935 1331 K CB -0.131 32.335 32.500 -0.056 0.000 0.728 1331 K HN 0.679 nan 8.250 nan 0.000 0.452 1332 D N -1.336 119.050 120.400 -0.024 0.000 2.349 1332 D HA 0.003 4.651 4.640 0.013 0.000 0.215 1332 D C 1.152 177.448 176.300 -0.007 0.000 1.016 1332 D CA 0.885 54.877 54.000 -0.013 0.000 0.870 1332 D CB 0.343 41.139 40.800 -0.006 0.000 0.917 1332 D HN 0.244 nan 8.370 nan 0.000 0.524 1333 G N -0.013 108.783 108.800 -0.007 0.000 2.213 1333 G HA2 -0.261 3.707 3.960 0.013 0.000 0.226 1333 G HA3 -0.261 3.707 3.960 0.013 0.000 0.226 1333 G C 0.469 175.374 174.900 0.008 0.000 0.992 1333 G CA 0.267 45.367 45.100 -0.000 0.000 0.632 1333 G HN 0.808 nan 8.290 nan 0.000 0.511 1334 S N -0.646 115.062 115.700 0.012 0.000 2.596 1334 S HA 0.679 5.157 4.470 0.013 0.000 0.260 1334 S C 0.042 174.659 174.600 0.030 0.000 1.336 1334 S CA 0.168 58.382 58.200 0.023 0.000 0.993 1334 S CB 2.303 65.522 63.200 0.030 0.000 0.923 1334 S HN 1.184 nan 8.310 nan 0.000 0.567 1335 V N 1.526 121.464 119.914 0.040 0.000 2.638 1335 V HA 0.433 4.561 4.120 0.013 0.000 0.306 1335 V C -0.513 175.622 176.094 0.068 0.000 1.052 1335 V CA -0.699 61.630 62.300 0.049 0.000 0.885 1335 V CB 1.662 33.509 31.823 0.039 0.000 0.999 1335 V HN 0.886 nan 8.190 nan 0.000 0.424 1336 I N 5.223 125.847 120.570 0.089 0.000 2.312 1336 I HA 0.375 4.553 4.170 0.013 0.000 0.290 1336 I C 0.502 176.675 176.117 0.093 0.000 1.008 1336 I CA -0.578 60.789 61.300 0.112 0.000 1.226 1336 I CB 1.352 39.459 38.000 0.178 0.000 1.371 1336 I HN 0.685 nan 8.210 nan 0.000 0.468 1337 K N 5.787 126.234 120.400 0.079 0.000 2.202 1337 K HA 0.580 4.908 4.320 0.013 0.000 0.264 1337 K C 0.049 176.691 176.600 0.071 0.000 1.010 1337 K CA -0.639 55.687 56.287 0.064 0.000 0.940 1337 K CB 0.902 33.433 32.500 0.052 0.000 0.983 1337 K HN 0.552 nan 8.250 nan 0.000 0.475 1338 A N 1.246 124.099 122.820 0.055 0.000 2.587 1338 A HA 0.297 4.625 4.320 0.013 0.000 0.235 1338 A C 1.335 178.960 177.584 0.068 0.000 1.044 1338 A CA 0.814 52.885 52.037 0.056 0.000 0.754 1338 A CB -1.181 17.841 19.000 0.036 0.000 0.968 1338 A HN 1.330 nan 8.150 nan 0.000 0.509 1339 G N 1.853 110.712 108.800 0.099 0.000 2.176 1339 G HA2 -0.205 3.763 3.960 0.013 0.000 0.253 1339 G HA3 -0.205 3.763 3.960 0.013 0.000 0.253 1339 G C 0.440 175.469 174.900 0.216 0.000 0.979 1339 G CA 0.474 45.636 45.100 0.103 0.000 0.641 1339 G HN 1.281 nan 8.290 nan 0.000 0.530 1340 T N 1.565 116.239 114.554 0.199 0.000 2.916 1340 T HA 0.372 4.730 4.350 0.013 0.000 0.303 1340 T C 0.128 174.972 174.700 0.239 0.000 1.025 1340 T CA 0.380 62.597 62.100 0.195 0.000 1.142 1340 T CB 1.418 70.367 68.868 0.135 0.000 0.947 1340 T HN 0.290 nan 8.240 nan 0.000 0.544 1341 D N 2.688 123.180 120.400 0.153 0.000 2.338 1341 D HA 0.065 4.713 4.640 0.013 0.000 0.255 1341 D C 0.342 176.549 176.300 -0.156 0.000 1.237 1341 D CA -0.111 53.807 54.000 -0.136 0.000 0.883 1341 D CB 0.407 41.120 40.800 -0.145 0.000 1.087 1341 D HN 0.455 nan 8.370 nan 0.000 0.485 1342 L N 3.413 124.513 121.223 -0.204 0.000 2.818 1342 L HA 0.057 4.405 4.340 0.013 0.000 0.243 1342 L C 1.976 178.690 176.870 -0.260 0.000 1.185 1342 L CA -0.137 54.603 54.840 -0.166 0.000 0.988 1342 L CB 0.186 42.256 42.059 0.020 0.000 1.292 1342 L HN 0.326 nan 8.230 nan 0.000 0.519 1343 T N -0.501 113.859 114.554 -0.324 0.000 2.759 1343 T HA -0.197 4.161 4.350 0.013 0.000 0.269 1343 T C 2.051 176.605 174.700 -0.244 0.000 1.042 1343 T CA 1.944 63.846 62.100 -0.330 0.000 1.140 1343 T CB -0.119 68.474 68.868 -0.459 0.000 0.864 1343 T HN 0.549 nan 8.240 nan 0.000 0.455 1344 S N 1.105 116.681 115.700 -0.208 0.000 2.547 1344 S HA -0.034 4.444 4.470 0.013 0.000 0.235 1344 S C 1.586 176.108 174.600 -0.129 0.000 0.980 1344 S CA 0.371 58.485 58.200 -0.142 0.000 0.941 1344 S CB -0.208 62.928 63.200 -0.107 0.000 0.763 1344 S HN 0.348 nan 8.310 nan 0.000 0.532 1345 Q N 1.852 121.526 119.800 -0.210 0.000 2.246 1345 Q HA 0.213 4.561 4.340 0.013 0.000 0.202 1345 Q C 0.465 176.379 176.000 -0.144 0.000 0.883 1345 Q CA 0.312 55.980 55.803 -0.225 0.000 0.952 1345 Q CB 0.493 28.811 28.738 -0.700 0.000 1.078 1345 Q HN 0.841 nan 8.270 nan 0.000 0.493 1346 T N -1.997 112.461 114.554 -0.160 0.000 2.916 1346 T HA 0.685 5.043 4.350 0.013 0.000 0.292 1346 T C 0.073 174.780 174.700 0.011 0.000 1.064 1346 T CA -0.652 61.365 62.100 -0.138 0.000 1.011 1346 T CB 2.472 71.202 68.868 -0.229 0.000 1.152 1346 T HN 0.068 nan 8.240 nan 0.000 0.510 1347 T N -1.695 112.880 114.554 0.035 0.000 2.916 1347 T HA 0.842 5.200 4.350 0.013 0.000 0.292 1347 T C -0.662 174.056 174.700 0.031 0.000 1.064 1347 T CA -0.853 61.289 62.100 0.070 0.000 1.011 1347 T CB 1.537 70.440 68.868 0.058 0.000 1.152 1347 T HN 1.345 nan 8.240 nan 0.000 0.510 1348 A N 0.925 123.774 122.820 0.048 0.000 2.414 1348 A HA 0.797 5.125 4.320 0.013 0.000 0.306 1348 A C -0.735 176.860 177.584 0.018 0.000 1.054 1348 A CA -0.813 51.196 52.037 -0.047 0.000 0.724 1348 A CB 1.625 20.561 19.000 -0.107 0.000 1.267 1348 A HN 1.023 nan 8.150 nan 0.000 0.418 1349 E N 0.975 121.172 120.200 -0.005 0.000 2.234 1349 E HA 0.648 5.006 4.350 0.013 0.000 0.266 1349 E C -1.278 175.339 176.600 0.029 0.000 0.877 1349 E CA -0.372 56.044 56.400 0.026 0.000 0.758 1349 E CB 1.742 31.455 29.700 0.021 0.000 1.170 1349 E HN 0.535 nan 8.360 nan 0.000 0.415 1350 T N 3.092 117.687 114.554 0.068 0.000 2.861 1350 T HA 0.225 4.583 4.350 0.013 0.000 0.287 1350 T C -1.348 173.401 174.700 0.081 0.000 1.003 1350 T CA -0.783 61.377 62.100 0.100 0.000 0.977 1350 T CB 1.318 70.313 68.868 0.211 0.000 0.996 1350 T HN 0.394 nan 8.240 nan 0.000 0.448 1351 D N 1.746 122.185 120.400 0.066 0.000 2.460 1351 D HA 0.523 5.171 4.640 0.013 0.000 0.232 1351 D C 0.891 177.218 176.300 0.046 0.000 1.079 1351 D CA -0.783 53.240 54.000 0.039 0.000 0.864 1351 D CB 1.212 42.015 40.800 0.005 0.000 1.048 1351 D HN 0.507 nan 8.370 nan 0.000 0.523 1352 A N 2.975 125.831 122.820 0.061 0.000 1.929 1352 A HA -0.091 4.237 4.320 0.013 0.000 0.216 1352 A C 1.987 179.592 177.584 0.036 0.000 1.176 1352 A CA 1.410 53.490 52.037 0.072 0.000 0.628 1352 A CB -0.370 18.670 19.000 0.067 0.000 0.816 1352 A HN 0.578 nan 8.150 nan 0.000 0.444 1353 T N 0.927 115.491 114.554 0.016 0.000 2.674 1353 T HA -0.116 4.242 4.350 0.013 0.000 0.265 1353 T C 1.552 176.239 174.700 -0.022 0.000 1.039 1353 T CA 1.587 63.688 62.100 0.002 0.000 1.150 1353 T CB -0.314 68.554 68.868 -0.000 0.000 0.864 1353 T HN 0.522 nan 8.240 nan 0.000 0.427 1354 N N 0.413 119.086 118.700 -0.045 0.000 2.336 1354 N HA 0.160 4.908 4.740 0.013 0.000 0.189 1354 N C 0.926 176.320 175.510 -0.194 0.000 1.113 1354 N CA 0.459 53.456 53.050 -0.088 0.000 0.858 1354 N CB 0.528 38.972 38.487 -0.071 0.000 0.970 1354 N HN 0.523 nan 8.380 nan 0.000 0.471 1355 G N 1.860 110.522 108.800 -0.230 0.000 2.392 1355 G HA2 -0.239 3.729 3.960 0.013 0.000 0.290 1355 G HA3 -0.239 3.729 3.960 0.013 0.000 0.290 1355 G C -0.395 174.042 174.900 -0.772 0.000 1.032 1355 G CA -0.048 44.671 45.100 -0.635 0.000 1.269 1355 G HN 0.302 nan 8.290 nan 0.000 0.511 1356 I N -0.316 120.105 120.570 -0.249 0.000 2.569 1356 I HA 0.615 4.793 4.170 0.013 0.000 0.290 1356 I C -0.252 175.888 176.117 0.037 0.000 1.088 1356 I CA -1.325 59.919 61.300 -0.093 0.000 1.047 1356 I CB 2.361 40.318 38.000 -0.071 0.000 1.237 1356 I HN 0.138 nan 8.210 nan 0.000 0.421 1357 V N 4.989 124.916 119.914 0.021 0.000 2.588 1357 V HA 0.634 4.762 4.120 0.013 0.000 0.304 1357 V C -0.653 175.374 176.094 -0.112 0.000 1.042 1357 V CA 0.153 62.380 62.300 -0.122 0.000 0.877 1357 V CB 2.278 33.796 31.823 -0.508 0.000 0.996 1357 V HN 0.818 nan 8.190 nan 0.000 0.425 1358 T N 6.069 120.566 114.554 -0.094 0.000 2.809 1358 T HA 0.569 4.926 4.350 0.013 0.000 0.284 1358 T C -0.743 173.898 174.700 -0.098 0.000 0.992 1358 T CA -0.293 61.780 62.100 -0.046 0.000 0.957 1358 T CB 1.432 70.301 68.868 0.001 0.000 0.942 1358 T HN 0.552 nan 8.240 nan 0.000 0.439 1359 V N 5.214 125.080 119.914 -0.079 0.000 2.384 1359 V HA 0.532 4.659 4.120 0.013 0.000 0.287 1359 V C 0.071 176.231 176.094 0.109 0.000 1.020 1359 V CA -0.814 61.393 62.300 -0.155 0.000 0.850 1359 V CB 1.340 32.896 31.823 -0.446 0.000 0.987 1359 V HN 0.720 nan 8.190 nan 0.000 0.436 1360 R N 3.514 124.051 120.500 0.060 0.000 2.670 1360 R HA 0.564 4.912 4.340 0.013 0.000 0.289 1360 R C -1.198 175.177 176.300 0.125 0.000 0.965 1360 R CA -0.702 55.495 56.100 0.161 0.000 0.899 1360 R CB 2.037 32.416 30.300 0.132 0.000 1.173 1360 R HN 0.470 nan 8.270 nan 0.000 0.456 1361 F N 1.943 122.065 119.950 0.288 0.000 2.471 1361 F HA 0.128 4.652 4.527 -0.005 0.000 0.353 1361 F C 1.087 177.004 175.800 0.195 0.000 1.113 1361 F CA 0.198 58.356 58.000 0.264 0.000 1.262 1361 F CB 0.654 39.860 39.000 0.344 0.000 1.146 1361 F HN 0.137 nan 8.300 nan 0.000 0.578 1362 K N 2.612 123.220 120.400 0.347 0.000 2.448 1362 K HA -0.058 4.270 4.320 0.013 0.000 0.278 1362 K C 1.189 177.955 176.600 0.276 0.000 1.009 1362 K CA 0.064 56.505 56.287 0.257 0.000 0.995 1362 K CB 0.574 33.204 32.500 0.216 0.000 0.917 1362 K HN 0.717 nan 8.250 nan 0.000 0.481 1363 E N 2.271 122.578 120.200 0.177 0.000 2.110 1363 E HA -0.240 4.118 4.350 0.013 0.000 0.193 1363 E C 0.503 177.166 176.600 0.104 0.000 0.988 1363 E CA 1.442 57.917 56.400 0.125 0.000 0.804 1363 E CB 0.253 30.004 29.700 0.085 0.000 0.745 1363 E HN 0.505 nan 8.360 nan 0.000 0.458 1364 D N -0.391 120.083 120.400 0.124 0.000 2.219 1364 D HA -0.124 4.524 4.640 0.013 0.000 0.205 1364 D C 1.412 177.785 176.300 0.121 0.000 0.970 1364 D CA 0.528 54.587 54.000 0.099 0.000 0.851 1364 D CB -0.210 40.649 40.800 0.098 0.000 0.943 1364 D HN 0.233 nan 8.370 nan 0.000 0.488 1365 F N 1.017 121.006 119.950 0.065 0.000 2.128 1365 F HA -0.006 4.523 4.527 0.004 0.000 0.295 1365 F C 1.966 177.760 175.800 -0.010 0.000 1.100 1365 F CA 0.889 58.931 58.000 0.070 0.000 1.260 1365 F CB -0.270 38.832 39.000 0.169 0.000 1.009 1365 F HN -0.148 nan 8.300 nan 0.000 0.476 1366 L N 0.179 121.355 121.223 -0.079 0.000 2.079 1366 L HA -0.242 4.105 4.340 0.013 0.000 0.210 1366 L C 2.468 179.149 176.870 -0.315 0.000 1.081 1366 L CA 1.607 56.245 54.840 -0.337 0.000 0.752 1366 L CB -0.851 41.090 42.059 -0.197 0.000 0.896 1366 L HN 0.244 nan 8.230 nan 0.000 0.433 1367 Q N 0.862 120.559 119.800 -0.172 0.000 2.226 1367 Q HA -0.192 4.156 4.340 0.013 0.000 0.204 1367 Q C 1.857 177.760 176.000 -0.162 0.000 0.975 1367 Q CA 1.556 57.283 55.803 -0.127 0.000 0.866 1367 Q CB -0.028 28.674 28.738 -0.060 0.000 0.915 1367 Q HN 0.356 nan 8.270 nan 0.000 0.440 1368 K N -0.496 119.758 120.400 -0.243 0.000 2.432 1368 K HA 0.101 4.429 4.320 0.013 0.000 0.196 1368 K C -0.119 176.331 176.600 -0.250 0.000 1.038 1368 K CA 0.049 56.198 56.287 -0.230 0.000 0.986 1368 K CB 0.165 32.520 32.500 -0.242 0.000 0.782 1368 K HN 0.235 nan 8.250 nan 0.000 0.485 1369 I N 1.443 121.824 120.570 -0.314 0.000 2.496 1369 I HA -0.045 4.132 4.170 0.013 0.000 0.285 1369 I C 0.695 176.747 176.117 -0.109 0.000 1.080 1369 I CA -0.321 60.846 61.300 -0.223 0.000 1.404 1369 I CB 1.228 39.058 38.000 -0.283 0.000 1.403 1369 I HN -0.023 nan 8.210 nan 0.000 0.539 1370 S N 5.217 120.877 115.700 -0.066 0.000 2.560 1370 S HA 0.126 4.604 4.470 0.013 0.000 0.284 1370 S C 1.257 175.795 174.600 -0.103 0.000 1.327 1370 S CA -0.449 57.710 58.200 -0.069 0.000 1.055 1370 S CB 0.496 63.664 63.200 -0.053 0.000 0.868 1370 S HN 0.545 nan 8.310 nan 0.000 0.506 1371 L N 2.846 123.951 121.223 -0.196 0.000 2.265 1371 L HA -0.069 4.279 4.340 0.013 0.000 0.215 1371 L C 1.457 177.992 176.870 -0.558 0.000 1.117 1371 L CA 0.946 55.484 54.840 -0.502 0.000 0.782 1371 L CB -0.366 41.487 42.059 -0.343 0.000 0.914 1371 L HN 0.636 nan 8.230 nan 0.000 0.441 1372 D N -1.053 119.207 120.400 -0.233 0.000 2.355 1372 D HA -0.017 4.631 4.640 0.013 0.000 0.218 1372 D C 1.090 177.366 176.300 -0.040 0.000 1.004 1372 D CA 0.336 54.256 54.000 -0.132 0.000 0.880 1372 D CB 0.280 41.037 40.800 -0.071 0.000 0.911 1372 D HN 0.068 nan 8.370 nan 0.000 0.528 1373 S N 1.593 117.298 115.700 0.009 0.000 2.586 1373 S HA 0.301 4.779 4.470 0.013 0.000 0.274 1373 S C -2.429 172.295 174.600 0.207 0.000 1.281 1373 S CA -1.437 56.820 58.200 0.095 0.000 1.035 1373 S CB 1.320 64.575 63.200 0.092 0.000 0.962 1373 S HN -0.145 nan 8.310 nan 0.000 0.512 1374 P HA 0.276 nan 4.420 nan 0.000 0.274 1374 P C -1.160 176.249 177.300 0.181 0.000 1.246 1374 P CA -0.311 62.883 63.100 0.156 0.000 0.795 1374 P CB 0.316 32.066 31.700 0.083 0.000 1.006 1375 F N 0.681 120.600 119.950 -0.053 0.000 2.573 1375 F HA 0.471 5.006 4.527 0.013 0.000 0.316 1375 F C -0.876 174.845 175.800 -0.131 0.000 1.148 1375 F CA -0.336 57.578 58.000 -0.143 0.000 0.940 1375 F CB 2.105 40.942 39.000 -0.272 0.000 1.214 1375 F HN 0.327 nan 8.300 nan 0.000 0.448 1376 Q N 4.706 124.031 119.800 -0.791 0.000 2.386 1376 Q HA 0.801 5.149 4.340 0.013 0.000 0.274 1376 Q C -2.181 173.486 176.000 -0.555 0.000 1.011 1376 Q CA -0.819 54.690 55.803 -0.489 0.000 0.867 1376 Q CB 2.399 31.077 28.738 -0.100 0.000 1.409 1376 Q HN 0.988 nan 8.270 nan 0.000 0.395 1377 A N 2.401 125.131 122.820 -0.151 0.000 2.587 1377 A HA 0.788 5.115 4.320 0.013 0.000 0.293 1377 A C -1.771 176.124 177.584 0.519 0.000 1.087 1377 A CA -0.637 51.503 52.037 0.173 0.000 0.692 1377 A CB 1.863 21.076 19.000 0.354 0.000 1.291 1377 A HN 0.756 nan 8.150 nan 0.000 0.407 1378 E N 0.126 120.562 120.200 0.394 0.000 2.367 1378 E HA 0.722 5.079 4.350 0.013 0.000 0.273 1378 E C -1.428 175.151 176.600 -0.035 0.000 0.903 1378 E CA -0.796 55.744 56.400 0.234 0.000 0.764 1378 E CB 2.127 31.915 29.700 0.147 0.000 1.252 1378 E HN 0.301 nan 8.360 nan 0.000 0.446 1379 T N 1.754 116.047 114.554 -0.433 0.000 2.824 1379 T HA 0.336 4.694 4.350 0.013 0.000 0.282 1379 T C -1.436 173.093 174.700 -0.284 0.000 0.993 1379 T CA -0.468 61.350 62.100 -0.470 0.000 0.967 1379 T CB 0.415 68.614 68.868 -1.114 0.000 0.960 1379 T HN 0.330 nan 8.240 nan 0.000 0.441 1380 Y N 2.971 123.261 120.300 -0.016 0.000 2.385 1380 Y HA 0.450 5.009 4.550 0.015 0.000 0.341 1380 Y C 0.252 176.180 175.900 0.047 0.000 0.965 1380 Y CA -0.927 57.197 58.100 0.041 0.000 1.180 1380 Y CB 0.621 39.157 38.460 0.126 0.000 1.139 1380 Y HN 0.371 nan 8.280 nan 0.000 0.502 1381 L N 4.244 125.529 121.223 0.104 0.000 2.281 1381 L HA 0.275 4.623 4.340 0.013 0.000 0.285 1381 L C 0.131 177.046 176.870 0.074 0.000 1.074 1381 L CA -0.373 54.541 54.840 0.123 0.000 0.817 1381 L CB 0.992 43.034 42.059 -0.029 0.000 1.168 1381 L HN 0.567 nan 8.230 nan 0.000 0.434 1382 Q N 4.439 124.306 119.800 0.112 0.000 2.295 1382 Q HA 0.378 4.726 4.340 0.013 0.000 0.259 1382 Q C -0.939 174.923 176.000 -0.229 0.000 0.976 1382 Q CA -0.350 55.395 55.803 -0.096 0.000 0.923 1382 Q CB 0.834 29.522 28.738 -0.084 0.000 1.185 1382 Q HN 0.499 nan 8.270 nan 0.000 0.410 1383 M N 2.905 122.170 119.600 -0.559 0.000 2.690 1383 M HA 0.557 5.045 4.480 0.013 0.000 0.302 1383 M C -0.782 175.143 176.300 -0.625 0.000 1.234 1383 M CA -0.599 54.279 55.300 -0.702 0.000 0.853 1383 M CB 2.043 33.886 32.600 -1.261 0.000 1.748 1383 M HN 0.563 nan 8.290 nan 0.000 0.469 1384 R N 0.415 120.718 120.500 -0.328 0.000 2.599 1384 R HA 0.564 4.912 4.340 0.013 0.000 0.295 1384 R C -0.619 175.742 176.300 0.100 0.000 0.963 1384 R CA -0.914 55.144 56.100 -0.070 0.000 0.883 1384 R CB 2.226 32.510 30.300 -0.026 0.000 1.171 1384 R HN 0.414 nan 8.270 nan 0.000 0.450 1385 R N 3.020 123.674 120.500 0.258 0.000 2.205 1385 R HA 0.129 4.477 4.340 0.013 0.000 0.342 1385 R C 0.270 176.614 176.300 0.073 0.000 1.058 1385 R CA -0.260 55.953 56.100 0.188 0.000 0.904 1385 R CB 0.133 30.518 30.300 0.143 0.000 1.089 1385 R HN 0.710 nan 8.270 nan 0.000 0.471 1386 I N 0.950 121.533 120.570 0.023 0.000 3.956 1386 I HA 0.531 4.709 4.170 0.013 0.000 0.333 1386 I C 0.176 176.314 176.117 0.034 0.000 1.302 1386 I CA -0.188 61.152 61.300 0.067 0.000 1.122 1386 I CB 0.278 38.320 38.000 0.069 0.000 1.013 1386 I HN 0.428 nan 8.210 nan 0.000 0.405 1387 A N 1.368 124.177 122.820 -0.018 0.000 2.606 1387 A HA 0.797 5.125 4.320 0.013 0.000 0.293 1387 A C -0.436 177.243 177.584 0.158 0.000 1.082 1387 A CA -0.820 51.249 52.037 0.053 0.000 0.685 1387 A CB 1.030 20.087 19.000 0.095 0.000 1.284 1387 A HN 0.370 nan 8.150 nan 0.000 0.408 1388 I N -0.639 120.019 120.570 0.147 0.000 2.764 1388 I HA 0.805 4.983 4.170 0.013 0.000 0.294 1388 I C 0.535 176.771 176.117 0.197 0.000 1.045 1388 I CA 0.420 61.803 61.300 0.138 0.000 1.340 1388 I CB 1.146 39.166 38.000 0.034 0.000 1.436 1388 I HN 1.744 nan 8.210 nan 0.000 0.567 1389 G N 3.014 111.824 108.800 0.017 0.000 2.316 1389 G HA2 0.037 4.005 3.960 0.013 0.000 0.349 1389 G HA3 0.037 4.005 3.960 0.013 0.000 0.349 1389 G C -0.832 173.756 174.900 -0.520 0.000 1.274 1389 G CA -0.582 44.342 45.100 -0.294 0.000 1.018 1389 G HN 0.817 nan 8.290 nan 0.000 0.486 1390 T N 0.757 114.854 114.554 -0.761 0.000 2.779 1390 T HA 0.711 5.069 4.350 0.013 0.000 0.280 1390 T C -1.108 173.095 174.700 -0.828 0.000 0.987 1390 T CA 0.036 61.809 62.100 -0.546 0.000 0.966 1390 T CB 0.822 69.526 68.868 -0.272 0.000 0.933 1390 T HN 0.501 nan 8.240 nan 0.000 0.442 1391 F N 1.239 121.212 119.950 0.039 0.000 2.565 1391 F HA 0.479 5.013 4.527 0.013 0.000 0.313 1391 F C 0.544 176.397 175.800 0.088 0.000 1.091 1391 F CA -1.094 56.952 58.000 0.077 0.000 0.915 1391 F CB 1.850 40.921 39.000 0.119 0.000 1.208 1391 F HN 0.435 nan 8.300 nan 0.000 0.453 1392 E N 0.921 121.278 120.200 0.262 0.000 2.222 1392 E HA 0.467 4.825 4.350 0.013 0.000 0.267 1392 E C -1.298 175.386 176.600 0.140 0.000 0.963 1392 E CA -1.145 55.349 56.400 0.157 0.000 0.837 1392 E CB 2.515 32.268 29.700 0.087 0.000 1.183 1392 E HN 0.518 nan 8.360 nan 0.000 0.403 1393 N N -0.026 118.689 118.700 0.026 0.000 2.277 1393 N HA 0.381 5.128 4.740 0.013 0.000 0.286 1393 N C -1.903 173.553 175.510 -0.090 0.000 1.140 1393 N CA -0.268 52.716 53.050 -0.110 0.000 0.799 1393 N CB 2.139 40.284 38.487 -0.570 0.000 1.596 1393 N HN 0.290 nan 8.380 nan 0.000 0.473 1394 T N 1.499 116.026 114.554 -0.046 0.000 2.909 1394 T HA 0.441 4.799 4.350 0.013 0.000 0.299 1394 T C -1.520 173.219 174.700 0.066 0.000 1.073 1394 T CA -0.466 61.636 62.100 0.002 0.000 0.999 1394 T CB 0.765 69.627 68.868 -0.011 0.000 1.098 1394 T HN 0.492 nan 8.240 nan 0.000 0.477 1395 Y N -0.162 120.113 120.300 -0.042 0.000 2.633 1395 Y HA 0.875 5.428 4.550 0.006 0.000 0.339 1395 Y C -1.697 174.203 175.900 -0.001 0.000 1.045 1395 Y CA -1.283 56.808 58.100 -0.015 0.000 1.098 1395 Y CB 1.112 39.578 38.460 0.010 0.000 1.296 1395 Y HN 0.402 nan 8.280 nan 0.000 0.494 1396 V N 3.018 122.759 119.914 -0.287 0.000 2.487 1396 V HA 0.286 4.413 4.120 0.013 0.000 0.298 1396 V C -0.802 175.110 176.094 -0.304 0.000 1.028 1396 V CA -0.950 61.126 62.300 -0.373 0.000 0.860 1396 V CB 1.400 33.134 31.823 -0.147 0.000 0.991 1396 V HN 0.886 nan 8.190 nan 0.000 0.427 1397 N N 2.945 121.390 118.700 -0.424 0.000 2.426 1397 N HA 0.318 5.066 4.740 0.013 0.000 0.257 1397 N C -0.117 175.304 175.510 -0.148 0.000 1.002 1397 N CA -0.372 52.531 53.050 -0.244 0.000 0.942 1397 N CB 1.222 39.527 38.487 -0.303 0.000 1.112 1397 N HN 0.807 nan 8.380 nan 0.000 0.499 1398 T N 0.181 114.647 114.554 -0.146 0.000 2.875 1398 T HA 0.422 4.780 4.350 0.013 0.000 0.284 1398 T C -0.149 174.494 174.700 -0.094 0.000 0.995 1398 T CA -0.608 61.454 62.100 -0.064 0.000 1.060 1398 T CB 1.409 70.252 68.868 -0.042 0.000 0.967 1398 T HN 0.092 nan 8.240 nan 0.000 0.476 1399 V N 3.944 123.882 119.914 0.040 0.000 2.482 1399 V HA 0.364 4.492 4.120 0.013 0.000 0.295 1399 V C -0.249 175.899 176.094 0.089 0.000 1.026 1399 V CA -1.126 61.201 62.300 0.045 0.000 0.856 1399 V CB 0.931 32.786 31.823 0.053 0.000 1.001 1399 V HN 1.041 nan 8.190 nan 0.000 0.424 1400 N N 4.628 123.368 118.700 0.066 0.000 2.714 1400 N HA -0.191 4.557 4.740 0.013 0.000 0.252 1400 N C 0.648 176.180 175.510 0.037 0.000 1.014 1400 N CA 0.987 54.069 53.050 0.053 0.000 0.735 1400 N CB -0.576 37.944 38.487 0.055 0.000 0.924 1400 N HN 0.801 nan 8.380 nan 0.000 0.540 1401 K N -4.139 116.277 120.400 0.026 0.000 3.341 1401 K HA -0.178 4.150 4.320 0.013 0.000 0.305 1401 K C -0.455 176.127 176.600 -0.030 0.000 1.270 1401 K CA 0.745 57.033 56.287 0.001 0.000 0.897 1401 K CB -1.919 30.583 32.500 0.004 0.000 1.264 1401 K HN 0.325 nan 8.250 nan 0.000 0.468 1402 V N 0.834 120.730 119.914 -0.030 0.000 2.427 1402 V HA 0.605 4.733 4.120 0.013 0.000 0.286 1402 V C 0.688 176.639 176.094 -0.237 0.000 1.034 1402 V CA -0.507 61.713 62.300 -0.133 0.000 0.893 1402 V CB 1.710 33.462 31.823 -0.119 0.000 0.982 1402 V HN 0.313 nan 8.190 nan 0.000 0.452 1403 A N 5.017 127.632 122.820 -0.343 0.000 2.331 1403 A HA 0.758 5.086 4.320 0.013 0.000 0.283 1403 A C -1.167 176.065 177.584 -0.588 0.000 1.142 1403 A CA -0.188 51.659 52.037 -0.318 0.000 0.812 1403 A CB 0.186 19.062 19.000 -0.207 0.000 1.074 1403 A HN 0.762 nan 8.150 nan 0.000 0.497 1404 Y N 1.015 121.216 120.300 -0.164 0.000 2.329 1404 Y HA 0.527 5.076 4.550 -0.003 0.000 0.328 1404 Y C 0.537 176.288 175.900 -0.248 0.000 0.992 1404 Y CA -0.432 57.564 58.100 -0.172 0.000 1.151 1404 Y CB 1.776 40.137 38.460 -0.165 0.000 1.150 1404 Y HN 0.854 nan 8.280 nan 0.000 0.450 1405 A N 2.264 125.029 122.820 -0.092 0.000 2.354 1405 A HA 0.562 4.890 4.320 0.013 0.000 0.269 1405 A C 0.484 177.964 177.584 -0.175 0.000 1.109 1405 A CA -0.328 51.607 52.037 -0.170 0.000 0.800 1405 A CB 0.174 19.107 19.000 -0.113 0.000 1.045 1405 A HN 0.792 nan 8.150 nan 0.000 0.489 1406 S N 2.691 118.226 115.700 -0.274 0.000 2.641 1406 S HA 0.212 4.690 4.470 0.013 0.000 0.261 1406 S C 0.434 175.006 174.600 -0.046 0.000 1.257 1406 S CA -0.412 57.702 58.200 -0.144 0.000 0.983 1406 S CB 0.112 63.267 63.200 -0.075 0.000 0.990 1406 S HN 0.910 nan 8.310 nan 0.000 0.572 1407 N N -0.007 118.696 118.700 0.004 0.000 2.371 1407 N HA 0.084 4.832 4.740 0.013 0.000 0.243 1407 N C -0.830 174.691 175.510 0.019 0.000 1.287 1407 N CA -0.170 52.888 53.050 0.014 0.000 0.911 1407 N CB -0.311 38.194 38.487 0.030 0.000 1.142 1407 N HN 0.603 nan 8.380 nan 0.000 0.451 1408 T N 0.418 114.982 114.554 0.015 0.000 2.749 1408 T HA 0.349 4.707 4.350 0.013 0.000 0.287 1408 T C 0.471 175.187 174.700 0.028 0.000 0.970 1408 T CA -0.804 61.306 62.100 0.015 0.000 0.980 1408 T CB 0.580 69.455 68.868 0.010 0.000 0.924 1408 T HN 0.494 nan 8.240 nan 0.000 0.456 1409 V N 2.222 122.156 119.914 0.033 0.000 2.997 1409 V HA 0.767 4.895 4.120 0.013 0.000 0.311 1409 V C -0.040 176.098 176.094 0.072 0.000 1.066 1409 V CA -1.109 61.227 62.300 0.060 0.000 1.039 1409 V CB 1.387 33.268 31.823 0.096 0.000 1.081 1409 V HN 0.868 nan 8.190 nan 0.000 0.467 1410 R N 1.036 121.582 120.500 0.077 0.000 2.548 1410 R HA 0.668 5.015 4.340 0.013 0.000 0.280 1410 R C -1.005 175.332 176.300 0.060 0.000 1.061 1410 R CA 0.176 56.318 56.100 0.070 0.000 0.915 1410 R CB 2.170 32.489 30.300 0.032 0.000 1.210 1410 R HN 1.186 nan 8.270 nan 0.000 0.442 1411 T N -0.400 114.194 114.554 0.068 0.000 2.896 1411 T HA 0.571 4.929 4.350 0.013 0.000 0.297 1411 T C -0.591 174.113 174.700 0.006 0.000 1.108 1411 T CA -0.694 61.416 62.100 0.017 0.000 1.004 1411 T CB 2.071 70.915 68.868 -0.041 0.000 1.159 1411 T HN 0.356 nan 8.240 nan 0.000 0.499 1412 T N 1.684 116.223 114.554 -0.026 0.000 2.887 1412 T HA 0.765 5.123 4.350 0.013 0.000 0.288 1412 T C -0.431 174.254 174.700 -0.025 0.000 1.021 1412 T CA -0.515 61.561 62.100 -0.041 0.000 1.000 1412 T CB 1.890 70.727 68.868 -0.052 0.000 1.034 1412 T HN 0.848 nan 8.240 nan 0.000 0.467 1413 T N 0.000 114.549 114.554 -0.009 0.000 3.816 1413 T HA 0.000 4.358 4.350 0.013 0.000 0.228 1413 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1413 T CB 0.000 68.913 68.868 0.075 0.000 0.612 1413 T HN 0.000 nan 8.240 nan 0.000 0.658