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 1i7m_1_C DATA FIRST_RESID 1069 DATA SEQUENCE SXFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFX DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAGYC XGRXNSDCWY LYTLDFXXXX DATA SEQUENCE XXXQPDQTLE ILXSELDPAV XDQFYXKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATXFNPCGY SXNGXKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCXXXXXX PQKIEGFKRL DCQSAXFNDY DATA SEQUENCE NFVFTSFAKK Q 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 1069 S HA 0.000 nan 4.470 nan 0.000 0.327 1069 S C 0.000 174.509 174.600 -0.152 0.000 1.055 1069 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1069 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1072 V N 3.102 123.113 119.914 0.162 0.000 2.444 1072 V HA 0.782 4.901 4.120 -0.002 0.000 0.294 1072 V C -0.395 175.802 176.094 0.171 0.000 1.022 1072 V CA -0.585 61.849 62.300 0.224 0.000 0.850 1072 V CB 1.612 33.566 31.823 0.218 0.000 0.992 1072 V HN 0.808 nan 8.190 nan 0.000 0.426 1073 S N 3.600 119.401 115.700 0.169 0.000 2.841 1073 S HA 0.534 5.003 4.470 -0.002 0.000 0.318 1073 S C 0.931 175.627 174.600 0.160 0.000 1.127 1073 S CA -0.613 57.668 58.200 0.136 0.000 0.883 1073 S CB 1.942 65.201 63.200 0.099 0.000 1.271 1073 S HN 0.574 nan 8.310 nan 0.000 0.567 1074 K N 0.343 120.832 120.400 0.148 0.000 2.001 1074 K HA -0.057 4.262 4.320 -0.002 0.000 0.214 1074 K C 1.988 178.734 176.600 0.243 0.000 1.050 1074 K CA 1.468 57.869 56.287 0.191 0.000 0.934 1074 K CB -0.142 32.456 32.500 0.164 0.000 0.718 1074 K HN 0.600 nan 8.250 nan 0.000 0.443 1075 R N -0.911 119.666 120.500 0.129 0.000 2.287 1075 R HA 0.150 4.489 4.340 -0.002 0.000 0.197 1075 R C 0.602 176.899 176.300 -0.005 0.000 0.900 1075 R CA -0.312 55.774 56.100 -0.023 0.000 1.052 1075 R CB 0.548 30.795 30.300 -0.088 0.000 1.117 1075 R HN 0.018 nan 8.270 nan 0.000 0.568 1076 R N 0.797 121.336 120.500 0.064 0.000 2.410 1076 R HA 0.175 4.514 4.340 -0.002 0.000 0.288 1076 R C -1.434 174.968 176.300 0.170 0.000 1.051 1076 R CA -0.100 56.047 56.100 0.078 0.000 1.021 1076 R CB 0.672 30.988 30.300 0.026 0.000 1.032 1076 R HN -0.146 nan 8.270 nan 0.000 0.481 1077 F N 5.138 125.091 119.950 0.004 0.000 2.547 1077 F HA 0.530 5.056 4.527 -0.002 0.000 0.316 1077 F C -1.393 174.411 175.800 0.008 0.000 1.121 1077 F CA -0.889 57.129 58.000 0.029 0.000 0.911 1077 F CB 1.250 40.289 39.000 0.064 0.000 1.179 1077 F HN 0.343 nan 8.300 nan 0.000 0.443 1078 I N 7.297 127.399 120.570 -0.781 0.000 2.478 1078 I HA 0.383 4.552 4.170 -0.002 0.000 0.287 1078 I C -1.761 173.902 176.117 -0.757 0.000 1.042 1078 I CA -0.927 60.020 61.300 -0.588 0.000 1.067 1078 I CB 1.984 39.789 38.000 -0.326 0.000 1.233 1078 I HN 0.443 nan 8.210 nan 0.000 0.431 1079 L N 7.615 128.508 121.223 -0.551 0.000 2.372 1079 L HA 0.537 4.876 4.340 -0.002 0.000 0.274 1079 L C -0.924 175.885 176.870 -0.101 0.000 0.988 1079 L CA -0.343 54.312 54.840 -0.308 0.000 0.833 1079 L CB 1.389 43.377 42.059 -0.118 0.000 1.236 1079 L HN 0.504 nan 8.230 nan 0.000 0.410 1080 K N 3.010 123.367 120.400 -0.072 0.000 2.376 1080 K HA 0.793 5.112 4.320 -0.002 0.000 0.257 1080 K C -1.002 175.547 176.600 -0.085 0.000 0.939 1080 K CA -0.347 55.913 56.287 -0.046 0.000 0.809 1080 K CB 1.425 33.926 32.500 0.001 0.000 1.121 1080 K HN 0.787 nan 8.250 nan 0.000 0.425 1081 T N -0.301 114.206 114.554 -0.078 0.000 2.906 1081 T HA 0.679 5.028 4.350 -0.002 0.000 0.295 1081 T C 0.152 174.781 174.700 -0.118 0.000 1.075 1081 T CA -0.842 61.193 62.100 -0.109 0.000 1.005 1081 T CB 0.826 69.651 68.868 -0.073 0.000 1.136 1081 T HN 0.798 nan 8.240 nan 0.000 0.498 1082 C N -0.356 118.852 119.300 -0.153 0.000 3.205 1082 C HA 1.062 5.521 4.460 -0.002 0.000 0.372 1082 C C 1.577 176.460 174.990 -0.179 0.000 1.892 1082 C CA 0.104 59.033 59.018 -0.148 0.000 1.516 1082 C CB 0.491 28.135 27.740 -0.161 0.000 2.371 1082 C HN 1.965 nan 8.230 nan 0.000 0.468 1083 G N 1.005 109.680 108.800 -0.209 0.000 2.574 1083 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.286 1083 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.286 1083 G C 0.558 175.293 174.900 -0.274 0.000 1.212 1083 G CA 1.732 46.694 45.100 -0.231 0.000 0.979 1083 G HN 2.190 nan 8.290 nan 0.000 0.557 1084 T N -1.681 112.747 114.554 -0.211 0.000 3.054 1084 T HA 0.410 4.759 4.350 -0.002 0.000 0.255 1084 T C 1.161 175.773 174.700 -0.147 0.000 1.035 1084 T CA 1.209 63.191 62.100 -0.196 0.000 0.941 1084 T CB -0.342 68.446 68.868 -0.133 0.000 1.026 1084 T HN 1.695 nan 8.240 nan 0.000 0.533 1085 T N 2.494 116.966 114.554 -0.136 0.000 2.758 1085 T HA 0.310 4.659 4.350 -0.002 0.000 0.281 1085 T C 0.338 174.979 174.700 -0.098 0.000 0.963 1085 T CA -0.506 61.537 62.100 -0.094 0.000 1.201 1085 T CB -0.348 68.472 68.868 -0.081 0.000 0.906 1085 T HN 0.358 nan 8.240 nan 0.000 0.528 1086 L N 4.814 126.017 121.223 -0.033 0.000 2.617 1086 L HA 0.078 4.417 4.340 -0.002 0.000 0.282 1086 L C 1.563 178.477 176.870 0.073 0.000 1.174 1086 L CA -0.627 54.247 54.840 0.056 0.000 1.016 1086 L CB -0.138 41.959 42.059 0.062 0.000 1.337 1086 L HN 0.617 nan 8.230 nan 0.000 0.460 1087 L N 4.036 125.299 121.223 0.067 0.000 2.023 1087 L HA -0.119 4.220 4.340 -0.002 0.000 0.205 1087 L C 2.001 178.973 176.870 0.171 0.000 1.073 1087 L CA 1.641 56.553 54.840 0.120 0.000 0.745 1087 L CB -0.362 41.767 42.059 0.117 0.000 0.900 1087 L HN 0.530 nan 8.230 nan 0.000 0.435 1088 L N -0.340 121.011 121.223 0.214 0.000 2.351 1088 L HA -0.259 4.080 4.340 -0.002 0.000 0.220 1088 L C 2.416 179.284 176.870 -0.003 0.000 1.127 1088 L CA 1.196 56.029 54.840 -0.013 0.000 0.786 1088 L CB -0.570 41.243 42.059 -0.411 0.000 0.914 1088 L HN 0.364 nan 8.230 nan 0.000 0.443 1089 K N -0.293 120.088 120.400 -0.031 0.000 2.296 1089 K HA -0.010 4.309 4.320 -0.002 0.000 0.200 1089 K C 1.869 178.525 176.600 0.092 0.000 1.048 1089 K CA 0.919 57.228 56.287 0.035 0.000 0.966 1089 K CB 0.005 32.500 32.500 -0.007 0.000 0.754 1089 K HN 0.267 nan 8.250 nan 0.000 0.466 1090 A N 0.682 123.560 122.820 0.098 0.000 2.251 1090 A HA 0.022 4.341 4.320 -0.002 0.000 0.209 1090 A C 1.675 179.331 177.584 0.120 0.000 1.187 1090 A CA 0.148 52.246 52.037 0.102 0.000 0.823 1090 A CB -0.151 18.915 19.000 0.111 0.000 0.846 1090 A HN 0.168 nan 8.150 nan 0.000 0.486 1091 L N -0.304 121.006 121.223 0.144 0.000 1.988 1091 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 1091 L C 2.324 179.245 176.870 0.085 0.000 1.071 1091 L CA 2.055 56.992 54.840 0.160 0.000 0.744 1091 L CB -0.778 41.395 42.059 0.191 0.000 0.893 1091 L HN 0.144 nan 8.230 nan 0.000 0.433 1092 V N 0.536 120.472 119.914 0.036 0.000 2.255 1092 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 1092 V C -0.007 176.092 176.094 0.008 0.000 1.051 1092 V CA 2.448 64.737 62.300 -0.018 0.000 1.018 1092 V CB -1.748 30.043 31.823 -0.053 0.000 0.641 1092 V HN 0.358 nan 8.190 nan 0.000 0.445 1093 P HA -0.169 nan 4.420 nan 0.000 0.216 1093 P C 1.843 179.155 177.300 0.019 0.000 1.150 1093 P CA 1.243 64.359 63.100 0.026 0.000 0.843 1093 P CB -0.092 31.630 31.700 0.036 0.000 0.787 1094 L N -0.634 120.595 121.223 0.010 0.000 1.970 1094 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 1094 L C 2.145 179.000 176.870 -0.027 0.000 1.071 1094 L CA 1.927 56.733 54.840 -0.057 0.000 0.751 1094 L CB -1.541 40.475 42.059 -0.072 0.000 0.889 1094 L HN -0.133 nan 8.230 nan 0.000 0.432 1095 L N -0.302 120.936 121.223 0.025 0.000 2.129 1095 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 1095 L C 2.686 179.588 176.870 0.053 0.000 1.087 1095 L CA 1.914 56.789 54.840 0.058 0.000 0.757 1095 L CB -0.659 41.438 42.059 0.062 0.000 0.896 1095 L HN 0.406 nan 8.230 nan 0.000 0.434 1096 K N 0.544 120.964 120.400 0.034 0.000 2.057 1096 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 1096 K C 2.065 178.701 176.600 0.060 0.000 1.050 1096 K CA 1.109 57.415 56.287 0.030 0.000 0.935 1096 K CB -0.027 32.484 32.500 0.018 0.000 0.715 1096 K HN 0.225 nan 8.250 nan 0.000 0.439 1097 L N 0.206 121.485 121.223 0.093 0.000 2.093 1097 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 1097 L C 2.559 179.553 176.870 0.207 0.000 1.085 1097 L CA 1.046 56.014 54.840 0.214 0.000 0.755 1097 L CB -0.526 41.601 42.059 0.113 0.000 0.904 1097 L HN 0.241 nan 8.230 nan 0.000 0.435 1098 A N -0.191 122.699 122.820 0.117 0.000 2.014 1098 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 1098 A C 2.441 180.111 177.584 0.143 0.000 1.163 1098 A CA 1.172 53.311 52.037 0.171 0.000 0.652 1098 A CB -0.375 18.753 19.000 0.212 0.000 0.808 1098 A HN 0.302 nan 8.150 nan 0.000 0.449 1099 R N -0.422 120.135 120.500 0.096 0.000 2.057 1099 R HA -0.061 4.278 4.340 -0.002 0.000 0.224 1099 R C 1.446 177.730 176.300 -0.028 0.000 1.136 1099 R CA 1.323 57.451 56.100 0.046 0.000 0.968 1099 R CB -0.158 30.165 30.300 0.038 0.000 0.863 1099 R HN 0.411 nan 8.270 nan 0.000 0.433 1100 D N -0.351 120.008 120.400 -0.068 0.000 2.078 1100 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 1100 D C 1.842 177.994 176.300 -0.246 0.000 0.990 1100 D CA 1.565 55.442 54.000 -0.207 0.000 0.827 1100 D CB -0.439 40.145 40.800 -0.360 0.000 0.975 1100 D HN 0.272 nan 8.370 nan 0.000 0.451 1101 Y N 0.780 121.045 120.300 -0.058 0.000 2.263 1101 Y HA 0.012 4.562 4.550 -0.001 0.000 0.292 1101 Y C 2.446 178.269 175.900 -0.129 0.000 1.130 1101 Y CA 0.886 58.943 58.100 -0.072 0.000 1.179 1101 Y CB 0.065 38.495 38.460 -0.050 0.000 0.998 1101 Y HN -0.119 nan 8.280 nan 0.000 0.532 1102 S N -1.994 113.678 115.700 -0.048 0.000 2.540 1102 S HA 0.322 4.791 4.470 -0.002 0.000 0.222 1102 S C 1.807 176.078 174.600 -0.548 0.000 1.008 1102 S CA 0.432 58.417 58.200 -0.358 0.000 0.939 1102 S CB 0.677 63.570 63.200 -0.512 0.000 0.865 1102 S HN 0.644 nan 8.310 nan 0.000 0.499 1103 G N 1.900 110.543 108.800 -0.262 0.000 2.320 1103 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.242 1103 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.242 1103 G C 0.004 174.885 174.900 -0.031 0.000 1.033 1103 G CA -0.184 44.818 45.100 -0.165 0.000 0.620 1103 G HN 0.421 nan 8.290 nan 0.000 0.517 1104 F N 2.978 122.959 119.950 0.051 0.000 2.477 1104 F HA 0.320 4.846 4.527 -0.002 0.000 0.392 1104 F C 1.214 177.046 175.800 0.054 0.000 1.028 1104 F CA 0.220 58.255 58.000 0.059 0.000 1.069 1104 F CB 0.302 39.341 39.000 0.066 0.000 0.970 1104 F HN 0.329 nan 8.300 nan 0.000 0.540 1105 D N -1.036 119.511 120.400 0.245 0.000 2.513 1105 D HA 0.152 4.791 4.640 -0.002 0.000 0.222 1105 D C 0.134 176.519 176.300 0.141 0.000 1.210 1105 D CA -0.084 54.008 54.000 0.152 0.000 0.825 1105 D CB -0.138 40.721 40.800 0.100 0.000 1.037 1105 D HN 0.293 nan 8.370 nan 0.000 0.506 1106 S N -0.773 115.024 115.700 0.162 0.000 2.732 1106 S HA 0.749 5.218 4.470 -0.002 0.000 0.293 1106 S C -0.813 173.846 174.600 0.099 0.000 1.159 1106 S CA -1.012 57.273 58.200 0.142 0.000 0.847 1106 S CB 1.553 64.857 63.200 0.174 0.000 1.169 1106 S HN 0.078 nan 8.310 nan 0.000 0.501 1107 I N 1.284 121.885 120.570 0.051 0.000 2.478 1107 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 1107 I C 1.036 176.985 176.117 -0.280 0.000 1.042 1107 I CA -0.521 60.731 61.300 -0.079 0.000 1.067 1107 I CB 2.087 40.008 38.000 -0.131 0.000 1.233 1107 I HN 0.908 nan 8.210 nan 0.000 0.431 1108 Q N 3.624 123.291 119.800 -0.222 0.000 1.994 1108 Q HA 0.037 4.376 4.340 -0.002 0.000 0.198 1108 Q C -0.013 175.663 176.000 -0.541 0.000 0.976 1108 Q CA 1.207 56.815 55.803 -0.325 0.000 0.828 1108 Q CB 0.454 29.186 28.738 -0.009 0.000 0.894 1108 Q HN 0.703 nan 8.270 nan 0.000 0.432 1109 S N -0.988 114.568 115.700 -0.239 0.000 2.569 1109 S HA 0.597 5.066 4.470 -0.002 0.000 0.280 1109 S C -1.677 172.801 174.600 -0.204 0.000 1.111 1109 S CA -0.689 57.388 58.200 -0.205 0.000 0.887 1109 S CB 1.764 65.054 63.200 0.150 0.000 1.095 1109 S HN 0.347 nan 8.310 nan 0.000 0.476 1110 F N 2.177 121.692 119.950 -0.725 0.000 2.596 1110 F HA 0.747 5.274 4.527 -0.001 0.000 0.311 1110 F C -2.347 172.868 175.800 -0.975 0.000 1.116 1110 F CA -0.853 56.789 58.000 -0.596 0.000 0.957 1110 F CB 1.007 39.684 39.000 -0.539 0.000 1.250 1110 F HN 0.548 nan 8.300 nan 0.000 0.444 1111 F N 6.645 126.037 119.950 -0.930 0.000 2.653 1111 F HA 0.341 4.868 4.527 -0.001 0.000 0.327 1111 F C -1.647 173.787 175.800 -0.610 0.000 1.195 1111 F CA -0.906 56.723 58.000 -0.620 0.000 0.993 1111 F CB 1.504 40.201 39.000 -0.504 0.000 1.259 1111 F HN 0.443 nan 8.300 nan 0.000 0.478 1112 Y N 3.322 123.471 120.300 -0.252 0.000 2.350 1112 Y HA 0.744 5.293 4.550 -0.002 0.000 0.338 1112 Y C -0.585 175.296 175.900 -0.032 0.000 0.961 1112 Y CA -0.716 57.336 58.100 -0.079 0.000 1.100 1112 Y CB 1.591 40.137 38.460 0.143 0.000 1.179 1112 Y HN 0.636 nan 8.280 nan 0.000 0.454 1113 S N 5.922 121.164 115.700 -0.765 0.000 2.588 1113 S HA 0.949 5.418 4.470 -0.002 0.000 0.269 1113 S C -1.416 172.755 174.600 -0.714 0.000 1.157 1113 S CA -1.188 56.539 58.200 -0.788 0.000 0.824 1113 S CB 2.732 65.548 63.200 -0.640 0.000 1.126 1113 S HN 1.057 nan 8.310 nan 0.000 0.464 1114 R N -0.113 119.920 120.500 -0.778 0.000 2.824 1114 R HA 0.495 4.834 4.340 -0.002 0.000 0.267 1114 R C -1.709 174.344 176.300 -0.410 0.000 1.035 1114 R CA -1.088 54.761 56.100 -0.419 0.000 0.887 1114 R CB 0.930 30.956 30.300 -0.457 0.000 1.262 1114 R HN 0.755 nan 8.270 nan 0.000 0.487 1115 K N 1.435 121.789 120.400 -0.076 0.000 2.107 1115 K HA 0.165 4.484 4.320 -0.002 0.000 0.251 1115 K C -0.265 176.140 176.600 -0.325 0.000 1.012 1115 K CA -0.641 55.625 56.287 -0.034 0.000 0.920 1115 K CB 0.612 33.209 32.500 0.161 0.000 1.033 1115 K HN 0.762 nan 8.250 nan 0.000 0.478 1116 N N 1.776 120.297 118.700 -0.298 0.000 2.454 1116 N HA -0.055 4.684 4.740 -0.002 0.000 0.254 1116 N C -0.416 174.996 175.510 -0.162 0.000 1.228 1116 N CA 0.281 53.191 53.050 -0.233 0.000 0.900 1116 N CB 0.102 38.524 38.487 -0.109 0.000 1.089 1116 N HN 0.187 nan 8.380 nan 0.000 0.449 1120 P HA -0.259 nan 4.420 nan 0.000 0.216 1120 P C 1.452 178.837 177.300 0.141 0.000 1.153 1120 P CA 1.610 64.834 63.100 0.208 0.000 0.858 1120 P CB 0.236 32.074 31.700 0.230 0.000 0.789 1121 S N -2.008 113.781 115.700 0.148 0.000 2.442 1121 S HA -0.222 4.247 4.470 -0.002 0.000 0.236 1121 S C 1.692 176.331 174.600 0.065 0.000 1.007 1121 S CA 1.186 59.447 58.200 0.100 0.000 0.965 1121 S CB -1.499 61.745 63.200 0.073 0.000 0.773 1121 S HN 0.240 nan 8.310 nan 0.000 0.504 1122 H N 1.618 120.644 119.070 -0.074 0.000 2.423 1122 H HA 0.193 4.748 4.556 -0.002 0.000 0.297 1122 H C 1.057 176.307 175.328 -0.129 0.000 1.075 1122 H CA 1.175 57.155 56.048 -0.112 0.000 1.342 1122 H CB -0.231 29.431 29.762 -0.166 0.000 1.395 1122 H HN 0.422 nan 8.280 nan 0.000 0.530 1123 Q N 0.421 120.206 119.800 -0.026 0.000 2.421 1123 Q HA 0.306 4.645 4.340 -0.002 0.000 0.255 1123 Q C 0.662 176.664 176.000 0.003 0.000 1.013 1123 Q CA 0.297 56.054 55.803 -0.077 0.000 0.895 1123 Q CB 1.064 29.735 28.738 -0.112 0.000 1.271 1123 Q HN 0.438 nan 8.270 nan 0.000 0.460 1124 G N 0.263 109.072 108.800 0.016 0.000 2.511 1124 G HA2 0.349 4.308 3.960 -0.002 0.000 0.318 1124 G HA3 0.349 4.308 3.960 -0.002 0.000 0.318 1124 G C -1.364 173.574 174.900 0.063 0.000 1.210 1124 G CA -0.688 44.440 45.100 0.047 0.000 0.969 1124 G HN 0.553 nan 8.290 nan 0.000 0.484 1125 Y N 1.880 122.149 120.300 -0.053 0.000 2.805 1125 Y HA 0.231 4.780 4.550 -0.002 0.000 0.337 1125 Y C -1.410 174.358 175.900 -0.220 0.000 1.252 1125 Y CA -0.852 57.173 58.100 -0.124 0.000 1.515 1125 Y CB 1.159 39.560 38.460 -0.098 0.000 1.305 1125 Y HN 0.285 nan 8.280 nan 0.000 0.600 1126 P HA 0.094 nan 4.420 nan 0.000 0.227 1126 P C -0.792 175.945 177.300 -0.939 0.000 1.801 1126 P CA 0.518 62.672 63.100 -1.575 0.000 0.971 1126 P CB 0.026 30.446 31.700 -2.134 0.000 1.653 1127 H N -0.319 118.590 119.070 -0.269 0.000 2.510 1127 H HA 0.302 4.857 4.556 -0.001 0.000 0.266 1127 H C 1.330 176.701 175.328 0.071 0.000 1.146 1127 H CA -0.231 55.786 56.048 -0.052 0.000 0.993 1127 H CB 0.521 30.284 29.762 0.003 0.000 1.727 1127 H HN 0.186 nan 8.280 nan 0.000 0.590 1128 R N 1.145 121.714 120.500 0.115 0.000 2.235 1128 R HA -0.035 4.304 4.340 -0.002 0.000 0.213 1128 R C -0.201 176.194 176.300 0.160 0.000 1.059 1128 R CA 0.794 56.974 56.100 0.133 0.000 0.997 1128 R CB 0.178 30.534 30.300 0.093 0.000 0.884 1128 R HN 0.429 nan 8.270 nan 0.000 0.462 1129 N N -3.357 115.426 118.700 0.139 0.000 3.265 1129 N HA -0.058 4.681 4.740 -0.002 0.000 0.235 1129 N C -0.331 175.219 175.510 0.066 0.000 1.343 1129 N CA -0.708 52.410 53.050 0.113 0.000 0.904 1129 N CB -0.099 38.427 38.487 0.065 0.000 1.492 1129 N HN -0.258 nan 8.380 nan 0.000 0.504 1130 F N 0.820 120.620 119.950 -0.250 0.000 2.102 1130 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 1130 F C 2.448 178.117 175.800 -0.220 0.000 1.105 1130 F CA 1.996 59.780 58.000 -0.360 0.000 1.239 1130 F CB -0.321 38.088 39.000 -0.985 0.000 0.991 1130 F HN 0.790 nan 8.300 nan 0.000 0.474 1131 Q N 0.940 120.566 119.800 -0.288 0.000 2.133 1131 Q HA -0.301 4.038 4.340 -0.002 0.000 0.208 1131 Q C 2.182 178.028 176.000 -0.257 0.000 0.991 1131 Q CA 2.447 58.078 55.803 -0.287 0.000 0.867 1131 Q CB -0.655 28.003 28.738 -0.133 0.000 0.911 1131 Q HN 0.674 nan 8.270 nan 0.000 0.417 1132 E N -0.597 119.501 120.200 -0.170 0.000 2.107 1132 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 1132 E C 1.632 178.110 176.600 -0.205 0.000 0.982 1132 E CA 1.042 57.368 56.400 -0.123 0.000 0.809 1132 E CB -0.029 29.640 29.700 -0.051 0.000 0.756 1132 E HN 0.563 nan 8.360 nan 0.000 0.459 1133 E N 0.371 120.415 120.200 -0.259 0.000 2.150 1133 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 1133 E C 2.132 178.493 176.600 -0.399 0.000 0.985 1133 E CA 1.019 57.231 56.400 -0.312 0.000 0.814 1133 E CB -0.036 29.633 29.700 -0.053 0.000 0.752 1133 E HN 0.399 nan 8.360 nan 0.000 0.466 1134 I N 1.406 121.661 120.570 -0.525 0.000 2.142 1134 I HA -0.275 3.894 4.170 -0.002 0.000 0.240 1134 I C 2.229 178.205 176.117 -0.236 0.000 1.078 1134 I CA 1.331 62.372 61.300 -0.432 0.000 1.343 1134 I CB -0.320 37.417 38.000 -0.439 0.000 1.046 1134 I HN 0.086 nan 8.210 nan 0.000 0.405 1135 E N 0.476 120.570 120.200 -0.178 0.000 2.085 1135 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 1135 E C 2.113 178.651 176.600 -0.103 0.000 0.994 1135 E CA 1.484 57.823 56.400 -0.102 0.000 0.801 1135 E CB -0.287 29.376 29.700 -0.062 0.000 0.743 1135 E HN 0.428 nan 8.360 nan 0.000 0.453 1136 F N 1.450 121.238 119.950 -0.270 0.000 2.134 1136 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 1136 F C 1.944 177.537 175.800 -0.345 0.000 1.097 1136 F CA 1.289 59.111 58.000 -0.297 0.000 1.264 1136 F CB -0.005 38.741 39.000 -0.422 0.000 1.001 1136 F HN -0.093 nan 8.300 nan 0.000 0.479 1137 L N -0.035 121.018 121.223 -0.283 0.000 2.217 1137 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 1137 L C 1.995 178.685 176.870 -0.300 0.000 1.107 1137 L CA 0.693 55.276 54.840 -0.429 0.000 0.783 1137 L CB -0.778 40.808 42.059 -0.788 0.000 0.919 1137 L HN 0.144 nan 8.230 nan 0.000 0.442 1138 N N 0.718 119.317 118.700 -0.168 0.000 2.309 1138 N HA -0.111 4.628 4.740 -0.002 0.000 0.182 1138 N C 1.653 177.063 175.510 -0.167 0.000 1.018 1138 N CA 1.298 54.314 53.050 -0.056 0.000 0.876 1138 N CB -0.108 38.363 38.487 -0.026 0.000 0.972 1138 N HN 0.258 nan 8.380 nan 0.000 0.434 1139 A N -0.272 122.376 122.820 -0.287 0.000 2.252 1139 A HA 0.158 4.477 4.320 -0.002 0.000 0.207 1139 A C 1.711 179.052 177.584 -0.405 0.000 1.194 1139 A CA 0.376 52.221 52.037 -0.321 0.000 0.809 1139 A CB -0.266 18.510 19.000 -0.372 0.000 0.814 1139 A HN 0.234 nan 8.150 nan 0.000 0.482 1140 I N -3.141 117.132 120.570 -0.496 0.000 4.228 1140 I HA 0.255 4.424 4.170 -0.002 0.000 0.298 1140 I C -0.586 175.154 176.117 -0.627 0.000 1.206 1140 I CA -0.001 60.886 61.300 -0.688 0.000 1.322 1140 I CB 0.458 37.800 38.000 -1.096 0.000 1.411 1140 I HN 0.108 nan 8.210 nan 0.000 0.454 1141 F N 2.802 122.646 119.950 -0.176 0.000 2.469 1141 F HA 0.423 4.949 4.527 -0.002 0.000 0.332 1141 F C -1.851 173.903 175.800 -0.076 0.000 1.103 1141 F CA -2.670 55.251 58.000 -0.133 0.000 0.979 1141 F CB 0.605 39.513 39.000 -0.153 0.000 1.137 1141 F HN -0.197 nan 8.300 nan 0.000 0.463 1142 P HA 0.064 nan 4.420 nan 0.000 0.267 1142 P C -0.310 177.016 177.300 0.044 0.000 1.289 1142 P CA 0.410 63.544 63.100 0.056 0.000 0.866 1142 P CB 0.379 32.100 31.700 0.035 0.000 1.309 1143 N N -0.303 118.424 118.700 0.046 0.000 2.571 1143 N HA 0.158 4.897 4.740 -0.002 0.000 0.298 1143 N C 0.480 175.945 175.510 -0.074 0.000 1.671 1143 N CA -0.420 52.624 53.050 -0.009 0.000 0.900 1143 N CB -0.084 38.398 38.487 -0.007 0.000 1.365 1143 N HN -0.163 nan 8.380 nan 0.000 0.493 1144 G N 0.076 108.839 108.800 -0.062 0.000 2.653 1144 G HA2 0.582 4.541 3.960 -0.002 0.000 0.265 1144 G HA3 0.582 4.541 3.960 -0.002 0.000 0.265 1144 G C -0.713 173.961 174.900 -0.376 0.000 1.237 1144 G CA -0.156 44.768 45.100 -0.293 0.000 0.946 1144 G HN 0.621 nan 8.290 nan 0.000 0.522 1145 A N -0.834 121.587 122.820 -0.665 0.000 2.495 1145 A HA 0.630 4.949 4.320 -0.002 0.000 0.297 1145 A C -0.164 177.150 177.584 -0.449 0.000 1.036 1145 A CA 0.120 51.910 52.037 -0.412 0.000 0.982 1145 A CB 0.584 19.528 19.000 -0.094 0.000 1.476 1145 A HN 1.691 nan 8.150 nan 0.000 0.393 1146 G N 0.890 109.444 108.800 -0.409 0.000 2.371 1146 G HA2 0.654 4.613 3.960 -0.002 0.000 0.326 1146 G HA3 0.654 4.613 3.960 -0.002 0.000 0.326 1146 G C -1.051 173.720 174.900 -0.215 0.000 1.127 1146 G CA -0.450 44.630 45.100 -0.033 0.000 0.885 1146 G HN 0.566 nan 8.290 nan 0.000 0.477 1147 Y N -0.281 120.161 120.300 0.235 0.000 2.524 1147 Y HA 0.559 5.108 4.550 -0.002 0.000 0.347 1147 Y C 0.316 176.313 175.900 0.160 0.000 1.005 1147 Y CA -0.913 57.302 58.100 0.191 0.000 1.025 1147 Y CB 2.085 40.667 38.460 0.203 0.000 1.275 1147 Y HN 0.739 nan 8.280 nan 0.000 0.460 1154 S N -0.140 115.589 115.700 0.049 0.000 2.640 1154 S HA 0.036 4.505 4.470 -0.002 0.000 0.276 1154 S C -2.040 172.582 174.600 0.038 0.000 1.170 1154 S CA -0.542 57.687 58.200 0.049 0.000 1.046 1154 S CB 0.322 63.551 63.200 0.048 0.000 1.229 1154 S HN 0.119 nan 8.310 nan 0.000 0.464 1155 D N 2.243 122.679 120.400 0.060 0.000 2.359 1155 D HA 0.315 4.954 4.640 -0.002 0.000 0.273 1155 D C 0.289 176.643 176.300 0.090 0.000 1.362 1155 D CA 0.646 54.698 54.000 0.086 0.000 1.010 1155 D CB -0.586 40.283 40.800 0.115 0.000 1.090 1155 D HN 0.667 nan 8.370 nan 0.000 0.521 1156 C N 1.997 121.275 119.300 -0.037 0.000 3.213 1156 C HA 0.791 5.250 4.460 -0.002 0.000 0.319 1156 C C -1.261 173.551 174.990 -0.297 0.000 1.386 1156 C CA -1.077 57.816 59.018 -0.209 0.000 1.494 1156 C CB 1.447 28.994 27.740 -0.321 0.000 1.905 1156 C HN 0.683 nan 8.230 nan 0.000 0.456 1157 W N 1.476 122.344 121.300 -0.721 0.000 2.839 1157 W HA 0.693 5.352 4.660 -0.002 0.000 0.334 1157 W C -2.050 174.079 176.519 -0.651 0.000 1.064 1157 W CA -0.544 56.437 57.345 -0.607 0.000 1.236 1157 W CB 1.293 30.551 29.460 -0.336 0.000 1.405 1157 W HN 0.756 nan 8.180 nan 0.000 0.478 1158 Y N 6.192 125.915 120.300 -0.963 0.000 2.360 1158 Y HA 0.664 5.213 4.550 -0.002 0.000 0.337 1158 Y C -0.363 174.618 175.900 -1.531 0.000 1.039 1158 Y CA -1.212 56.138 58.100 -1.250 0.000 1.109 1158 Y CB 1.444 38.839 38.460 -1.776 0.000 1.201 1158 Y HN 0.317 nan 8.280 nan 0.000 0.458 1159 L N 3.476 124.208 121.223 -0.818 0.000 2.388 1159 L HA 0.616 4.955 4.340 -0.002 0.000 0.264 1159 L C -2.134 174.845 176.870 0.181 0.000 0.998 1159 L CA -1.228 53.295 54.840 -0.529 0.000 0.817 1159 L CB 2.022 43.750 42.059 -0.551 0.000 1.338 1159 L HN 0.602 nan 8.230 nan 0.000 0.414 1160 Y N 2.804 123.201 120.300 0.161 0.000 2.322 1160 Y HA 0.616 5.164 4.550 -0.002 0.000 0.324 1160 Y C -0.733 175.287 175.900 0.201 0.000 1.027 1160 Y CA -0.189 58.110 58.100 0.332 0.000 1.179 1160 Y CB 1.641 40.423 38.460 0.537 0.000 1.136 1160 Y HN 0.769 nan 8.280 nan 0.000 0.449 1161 T N 5.241 119.730 114.554 -0.108 0.000 2.907 1161 T HA 0.625 4.974 4.350 -0.002 0.000 0.290 1161 T C -0.271 174.265 174.700 -0.274 0.000 1.066 1161 T CA -0.428 61.537 62.100 -0.225 0.000 1.012 1161 T CB 1.010 69.594 68.868 -0.474 0.000 1.184 1161 T HN 0.665 nan 8.240 nan 0.000 0.522 1162 L N 0.261 121.300 121.223 -0.307 0.000 2.638 1162 L HA 0.537 4.876 4.340 -0.002 0.000 0.205 1162 L C 0.545 177.286 176.870 -0.214 0.000 1.696 1162 L CA -0.776 53.875 54.840 -0.315 0.000 3.037 1162 L CB 0.100 41.876 42.059 -0.472 0.000 2.844 1162 L HN 0.584 nan 8.230 nan 0.000 0.836 1163 D N -0.853 119.415 120.400 -0.221 0.000 3.443 1163 D HA 0.205 4.844 4.640 -0.002 0.000 0.199 1163 D C -0.074 176.165 176.300 -0.101 0.000 1.137 1163 D CA -0.137 53.820 54.000 -0.072 0.000 1.258 1163 D CB -0.422 40.420 40.800 0.071 0.000 1.001 1163 D HN 0.082 nan 8.370 nan 0.000 0.320 1173 P HA 0.266 nan 4.420 nan 0.000 0.261 1173 P C -0.694 176.650 177.300 0.074 0.000 1.183 1173 P CA 0.917 64.040 63.100 0.038 0.000 0.761 1173 P CB 0.526 32.251 31.700 0.040 0.000 0.785 1174 D N 1.694 122.157 120.400 0.105 0.000 2.655 1174 D HA 0.424 5.063 4.640 -0.002 0.000 0.229 1174 D C -1.591 174.875 176.300 0.278 0.000 1.229 1174 D CA -0.412 53.706 54.000 0.195 0.000 0.807 1174 D CB 1.313 42.281 40.800 0.279 0.000 1.514 1174 D HN 0.240 nan 8.370 nan 0.000 0.444 1175 Q N 0.781 120.713 119.800 0.221 0.000 2.472 1175 Q HA 0.612 4.951 4.340 -0.002 0.000 0.281 1175 Q C -1.614 174.421 176.000 0.058 0.000 0.997 1175 Q CA -0.748 55.174 55.803 0.197 0.000 0.828 1175 Q CB 1.418 30.278 28.738 0.204 0.000 1.443 1175 Q HN 0.374 nan 8.270 nan 0.000 0.390 1176 T N 1.589 116.150 114.554 0.012 0.000 3.032 1176 T HA 0.586 4.935 4.350 -0.002 0.000 0.312 1176 T C -1.328 173.309 174.700 -0.106 0.000 1.078 1176 T CA -0.573 61.479 62.100 -0.080 0.000 1.028 1176 T CB 1.342 70.127 68.868 -0.138 0.000 1.091 1176 T HN 0.586 nan 8.240 nan 0.000 0.457 1177 L N 2.465 123.554 121.223 -0.223 0.000 2.386 1177 L HA 0.776 5.115 4.340 -0.002 0.000 0.271 1177 L C -1.004 175.779 176.870 -0.145 0.000 0.993 1177 L CA -0.200 54.481 54.840 -0.265 0.000 0.819 1177 L CB 1.765 43.537 42.059 -0.478 0.000 1.294 1177 L HN 0.638 nan 8.230 nan 0.000 0.414 1178 E N 5.107 125.256 120.200 -0.084 0.000 2.317 1178 E HA 0.571 4.920 4.350 -0.002 0.000 0.270 1178 E C -1.355 175.256 176.600 0.019 0.000 0.885 1178 E CA -0.637 55.759 56.400 -0.007 0.000 0.760 1178 E CB 2.831 32.541 29.700 0.018 0.000 1.227 1178 E HN 0.537 nan 8.360 nan 0.000 0.434 1179 I N 3.660 124.282 120.570 0.085 0.000 2.493 1179 I HA 0.252 4.421 4.170 -0.002 0.000 0.279 1179 I C -0.452 175.664 176.117 -0.002 0.000 1.045 1179 I CA -0.259 61.064 61.300 0.038 0.000 1.106 1179 I CB 0.656 38.623 38.000 -0.054 0.000 1.216 1179 I HN 0.254 nan 8.210 nan 0.000 0.459 1183 E N 0.163 120.457 120.200 0.157 0.000 2.297 1183 E HA -0.222 4.127 4.350 -0.002 0.000 0.228 1183 E C -0.894 175.784 176.600 0.131 0.000 1.213 1183 E CA 0.228 56.711 56.400 0.137 0.000 0.712 1183 E CB -1.475 28.310 29.700 0.141 0.000 1.202 1183 E HN 0.335 nan 8.360 nan 0.000 0.376 1184 L N 0.636 121.932 121.223 0.121 0.000 2.417 1184 L HA 0.134 4.473 4.340 -0.002 0.000 0.268 1184 L C 0.823 177.766 176.870 0.122 0.000 1.158 1184 L CA 0.193 55.111 54.840 0.130 0.000 0.819 1184 L CB 0.446 42.584 42.059 0.131 0.000 1.112 1184 L HN 0.098 nan 8.230 nan 0.000 0.458 1185 D N 3.712 124.185 120.400 0.122 0.000 2.472 1185 D HA -0.026 4.613 4.640 -0.002 0.000 0.248 1185 D C -1.352 175.006 176.300 0.098 0.000 1.174 1185 D CA -0.735 53.320 54.000 0.092 0.000 0.883 1185 D CB 0.900 41.746 40.800 0.076 0.000 1.149 1185 D HN 0.298 nan 8.370 nan 0.000 0.488 1186 P HA -0.231 nan 4.420 nan 0.000 0.216 1186 P C 0.986 178.315 177.300 0.049 0.000 1.150 1186 P CA 1.168 64.307 63.100 0.065 0.000 0.837 1186 P CB 0.051 31.768 31.700 0.029 0.000 0.786 1187 A N -0.002 122.834 122.820 0.027 0.000 1.972 1187 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 1187 A C 1.624 179.213 177.584 0.008 0.000 1.169 1187 A CA 1.085 53.122 52.037 0.000 0.000 0.635 1187 A CB -1.214 17.780 19.000 -0.010 0.000 0.810 1187 A HN 0.105 nan 8.150 nan 0.000 0.446 1191 Q N -0.091 119.588 119.800 -0.202 0.000 2.291 1191 Q HA -0.028 4.311 4.340 -0.002 0.000 0.206 1191 Q C 0.450 176.120 176.000 -0.550 0.000 0.976 1191 Q CA 1.011 56.519 55.803 -0.491 0.000 0.875 1191 Q CB -0.112 28.083 28.738 -0.905 0.000 0.927 1191 Q HN 0.241 nan 8.270 nan 0.000 0.450 1192 F N -0.468 119.575 119.950 0.155 0.000 2.974 1192 F HA 0.275 4.801 4.527 -0.001 0.000 0.292 1192 F C -0.213 175.650 175.800 0.106 0.000 1.209 1192 F CA -0.364 57.707 58.000 0.118 0.000 1.366 1192 F CB -0.155 38.890 39.000 0.075 0.000 1.033 1192 F HN -0.091 nan 8.300 nan 0.000 0.516 1196 D N 0.964 121.381 120.400 0.028 0.000 2.450 1196 D HA 0.141 4.780 4.640 -0.002 0.000 0.247 1196 D C 1.250 177.559 176.300 0.014 0.000 1.162 1196 D CA 1.981 55.994 54.000 0.020 0.000 0.879 1196 D CB 0.914 41.724 40.800 0.016 0.000 1.163 1196 D HN 0.811 nan 8.370 nan 0.000 0.472 1197 G N 1.436 110.244 108.800 0.013 0.000 2.162 1197 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 1197 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 1197 G C 0.153 175.058 174.900 0.009 0.000 0.976 1197 G CA 0.169 45.274 45.100 0.009 0.000 0.655 1197 G HN 0.492 nan 8.290 nan 0.000 0.533 1198 V N 2.203 122.125 119.914 0.014 0.000 2.326 1198 V HA 0.613 4.732 4.120 -0.002 0.000 0.281 1198 V C 0.882 176.992 176.094 0.027 0.000 1.015 1198 V CA -0.132 62.177 62.300 0.015 0.000 0.823 1198 V CB 1.100 32.928 31.823 0.008 0.000 1.009 1198 V HN 0.676 nan 8.190 nan 0.000 0.436 1199 T N 2.103 116.672 114.554 0.026 0.000 2.816 1199 T HA 0.528 4.877 4.350 -0.002 0.000 0.282 1199 T C 1.459 176.198 174.700 0.064 0.000 0.993 1199 T CA 0.157 62.276 62.100 0.033 0.000 0.994 1199 T CB 1.635 70.516 68.868 0.022 0.000 1.025 1199 T HN 0.681 nan 8.240 nan 0.000 0.529 1200 A N 0.303 123.166 122.820 0.072 0.000 1.972 1200 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 1200 A C 2.349 180.028 177.584 0.158 0.000 1.169 1200 A CA 1.765 53.890 52.037 0.147 0.000 0.635 1200 A CB -0.885 18.149 19.000 0.056 0.000 0.810 1200 A HN 0.964 nan 8.150 nan 0.000 0.446 1201 K N -0.181 120.269 120.400 0.082 0.000 2.025 1201 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 1201 K C 1.325 177.968 176.600 0.071 0.000 1.049 1201 K CA 1.647 57.977 56.287 0.071 0.000 0.933 1201 K CB -0.158 32.365 32.500 0.038 0.000 0.714 1201 K HN 0.414 nan 8.250 nan 0.000 0.438 1202 D N 0.209 120.640 120.400 0.052 0.000 2.117 1202 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 1202 D C 1.980 178.294 176.300 0.024 0.000 0.987 1202 D CA 1.085 55.102 54.000 0.029 0.000 0.829 1202 D CB -0.153 40.656 40.800 0.015 0.000 0.961 1202 D HN 0.062 nan 8.370 nan 0.000 0.460 1203 V N 1.322 121.263 119.914 0.045 0.000 2.261 1203 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 1203 V C 2.571 178.686 176.094 0.034 0.000 1.047 1203 V CA 1.968 64.271 62.300 0.004 0.000 1.015 1203 V CB -0.848 31.012 31.823 0.062 0.000 0.642 1203 V HN 0.217 nan 8.190 nan 0.000 0.446 1204 T N -0.234 114.413 114.554 0.154 0.000 2.720 1204 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 1204 T C 2.001 176.770 174.700 0.116 0.000 1.037 1204 T CA 2.044 64.259 62.100 0.192 0.000 1.144 1204 T CB -0.258 68.757 68.868 0.244 0.000 0.864 1204 T HN 0.450 nan 8.240 nan 0.000 0.444 1205 R N 0.722 121.267 120.500 0.076 0.000 2.062 1205 R HA -0.047 4.292 4.340 -0.002 0.000 0.226 1205 R C 2.317 178.624 176.300 0.011 0.000 1.125 1205 R CA 1.209 57.338 56.100 0.048 0.000 0.966 1205 R CB -0.111 30.211 30.300 0.037 0.000 0.861 1205 R HN 0.129 nan 8.270 nan 0.000 0.433 1206 E N 0.568 120.761 120.200 -0.012 0.000 2.110 1206 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 1206 E C 1.885 178.440 176.600 -0.076 0.000 0.988 1206 E CA 1.736 58.108 56.400 -0.048 0.000 0.804 1206 E CB -0.058 29.603 29.700 -0.064 0.000 0.745 1206 E HN 0.475 nan 8.360 nan 0.000 0.458 1207 S N -1.686 113.965 115.700 -0.082 0.000 2.481 1207 S HA 0.048 4.517 4.470 -0.002 0.000 0.231 1207 S C 1.745 176.285 174.600 -0.101 0.000 0.996 1207 S CA 0.927 59.066 58.200 -0.100 0.000 0.942 1207 S CB 0.009 63.194 63.200 -0.025 0.000 0.768 1207 S HN 0.366 nan 8.310 nan 0.000 0.520 1208 G N 1.010 109.776 108.800 -0.056 0.000 2.175 1208 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.244 1208 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.244 1208 G C 0.627 175.513 174.900 -0.023 0.000 0.982 1208 G CA 0.257 45.319 45.100 -0.063 0.000 0.641 1208 G HN 0.531 nan 8.290 nan 0.000 0.527 1209 I N 0.165 120.760 120.570 0.042 0.000 2.286 1209 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 1209 I C 2.802 179.122 176.117 0.339 0.000 1.115 1209 I CA 1.716 63.135 61.300 0.198 0.000 1.392 1209 I CB -0.291 37.884 38.000 0.291 0.000 1.065 1209 I HN 0.314 nan 8.210 nan 0.000 0.418 1210 R N 1.040 121.687 120.500 0.246 0.000 2.091 1210 R HA -0.202 4.137 4.340 -0.002 0.000 0.238 1210 R C 1.066 177.529 176.300 0.271 0.000 1.136 1210 R CA 1.876 58.140 56.100 0.274 0.000 0.959 1210 R CB -0.114 30.281 30.300 0.158 0.000 0.856 1210 R HN 0.327 nan 8.270 nan 0.000 0.437 1211 D N 0.430 120.911 120.400 0.136 0.000 2.328 1211 D HA -0.006 4.633 4.640 -0.002 0.000 0.226 1211 D C 1.616 177.904 176.300 -0.020 0.000 1.066 1211 D CA 0.145 54.180 54.000 0.059 0.000 0.861 1211 D CB 0.205 41.011 40.800 0.011 0.000 0.912 1211 D HN 0.310 nan 8.370 nan 0.000 0.521 1212 L N -0.154 121.051 121.223 -0.031 0.000 2.046 1212 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 1212 L C 1.052 177.699 176.870 -0.372 0.000 1.077 1212 L CA 1.078 55.786 54.840 -0.219 0.000 0.747 1212 L CB 0.041 41.963 42.059 -0.228 0.000 0.896 1212 L HN -0.029 nan 8.230 nan 0.000 0.432 1213 I N -0.062 120.184 120.570 -0.541 0.000 2.623 1213 I HA 0.253 4.422 4.170 -0.002 0.000 0.275 1213 I C -2.373 173.677 176.117 -0.112 0.000 1.108 1213 I CA -1.763 59.224 61.300 -0.522 0.000 1.120 1213 I CB 1.370 38.657 38.000 -1.188 0.000 1.249 1213 I HN -0.193 nan 8.210 nan 0.000 0.500 1214 P HA 0.045 nan 4.420 nan 0.000 0.266 1214 P C 0.878 178.227 177.300 0.082 0.000 1.193 1214 P CA 0.772 63.901 63.100 0.048 0.000 0.770 1214 P CB 0.564 32.267 31.700 0.005 0.000 0.836 1215 G N 0.826 109.691 108.800 0.108 0.000 2.160 1215 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 1215 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 1215 G C -0.018 174.974 174.900 0.153 0.000 1.022 1215 G CA -0.124 45.039 45.100 0.105 0.000 0.741 1215 G HN 0.548 nan 8.290 nan 0.000 0.508 1216 S N -1.137 114.699 115.700 0.227 0.000 2.537 1216 S HA 0.684 5.153 4.470 -0.002 0.000 0.301 1216 S C 0.281 174.976 174.600 0.158 0.000 1.092 1216 S CA -0.722 57.641 58.200 0.270 0.000 1.048 1216 S CB 2.632 66.172 63.200 0.567 0.000 1.053 1216 S HN 0.678 nan 8.310 nan 0.000 0.501 1217 V N 3.512 123.489 119.914 0.105 0.000 2.432 1217 V HA 0.335 4.454 4.120 -0.002 0.000 0.271 1217 V C -0.158 175.929 176.094 -0.012 0.000 1.046 1217 V CA -0.144 62.185 62.300 0.047 0.000 0.945 1217 V CB 0.006 31.854 31.823 0.042 0.000 0.992 1217 V HN 0.707 nan 8.190 nan 0.000 0.471 1218 I N 4.085 124.633 120.570 -0.036 0.000 2.441 1218 I HA 0.452 4.621 4.170 -0.002 0.000 0.295 1218 I C -0.701 175.357 176.117 -0.099 0.000 0.994 1218 I CA -0.404 60.827 61.300 -0.115 0.000 1.144 1218 I CB 2.061 39.994 38.000 -0.112 0.000 1.314 1218 I HN 0.537 nan 8.210 nan 0.000 0.445 1219 D N 5.633 125.946 120.400 -0.144 0.000 2.469 1219 D HA 0.634 5.273 4.640 -0.002 0.000 0.251 1219 D C -1.087 175.098 176.300 -0.193 0.000 1.173 1219 D CA -0.180 53.738 54.000 -0.136 0.000 0.882 1219 D CB 1.572 42.295 40.800 -0.128 0.000 1.129 1219 D HN 0.613 nan 8.370 nan 0.000 0.549 1220 A N 2.886 125.595 122.820 -0.184 0.000 2.365 1220 A HA 0.809 5.128 4.320 -0.002 0.000 0.318 1220 A C -0.108 177.296 177.584 -0.301 0.000 1.091 1220 A CA -0.518 51.341 52.037 -0.297 0.000 0.763 1220 A CB 1.710 20.592 19.000 -0.196 0.000 1.248 1220 A HN 0.468 nan 8.150 nan 0.000 0.442 1224 N N 3.675 122.499 118.700 0.207 0.000 2.444 1224 N HA 0.506 5.245 4.740 -0.002 0.000 0.271 1224 N C -1.307 174.281 175.510 0.130 0.000 1.069 1224 N CA -1.425 51.707 53.050 0.137 0.000 0.965 1224 N CB 1.259 39.806 38.487 0.099 0.000 1.092 1224 N HN 0.421 nan 8.380 nan 0.000 0.476 1225 P HA 0.159 nan 4.420 nan 0.000 0.230 1225 P C -0.334 177.007 177.300 0.067 0.000 1.168 1225 P CA 0.063 63.227 63.100 0.107 0.000 0.793 1225 P CB 0.055 31.830 31.700 0.125 0.000 0.851 1226 C N -2.535 116.756 119.300 -0.015 0.000 3.241 1226 C HA 0.922 5.381 4.460 -0.002 0.000 0.312 1226 C C -0.209 174.797 174.990 0.027 0.000 1.350 1226 C CA -0.109 58.802 59.018 -0.178 0.000 1.415 1226 C CB 1.378 28.614 27.740 -0.839 0.000 1.770 1226 C HN 0.552 nan 8.230 nan 0.000 0.466 1227 G N 0.188 109.057 108.800 0.115 0.000 2.627 1227 G HA2 0.433 4.392 3.960 -0.002 0.000 0.680 1227 G HA3 0.433 4.392 3.960 -0.002 0.000 0.680 1227 G C -1.693 173.544 174.900 0.561 0.000 1.341 1227 G CA -0.155 45.113 45.100 0.279 0.000 0.835 1227 G HN 2.321 nan 8.290 nan 0.000 0.643 1228 Y N 1.190 121.694 120.300 0.340 0.000 2.433 1228 Y HA 0.739 5.288 4.550 -0.002 0.000 0.337 1228 Y C -0.126 175.923 175.900 0.248 0.000 1.026 1228 Y CA -0.328 57.943 58.100 0.285 0.000 1.037 1228 Y CB 1.997 40.575 38.460 0.196 0.000 1.245 1228 Y HN 0.874 nan 8.280 nan 0.000 0.443 1235 S N -0.016 115.741 115.700 0.095 0.000 2.383 1235 S HA -0.177 4.292 4.470 -0.002 0.000 0.227 1235 S C 1.174 175.818 174.600 0.073 0.000 1.026 1235 S CA 1.874 60.120 58.200 0.077 0.000 0.981 1235 S CB -0.461 62.776 63.200 0.062 0.000 0.818 1235 S HN 0.798 nan 8.310 nan 0.000 0.472 1236 D N 1.193 121.635 120.400 0.069 0.000 2.371 1236 D HA 0.198 4.837 4.640 -0.002 0.000 0.234 1236 D C 1.321 177.664 176.300 0.072 0.000 1.049 1236 D CA 0.688 54.725 54.000 0.061 0.000 0.907 1236 D CB -0.849 39.979 40.800 0.047 0.000 0.891 1236 D HN 0.608 nan 8.370 nan 0.000 0.531 1237 G N -0.922 107.932 108.800 0.090 0.000 2.176 1237 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.232 1237 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.232 1237 G C 0.343 175.319 174.900 0.126 0.000 0.986 1237 G CA 0.141 45.304 45.100 0.105 0.000 0.643 1237 G HN 0.451 nan 8.290 nan 0.000 0.522 1238 T N 1.308 115.929 114.554 0.112 0.000 2.870 1238 T HA 0.509 4.858 4.350 -0.002 0.000 0.300 1238 T C -0.060 174.741 174.700 0.168 0.000 0.989 1238 T CA 0.844 62.997 62.100 0.089 0.000 1.139 1238 T CB 0.603 69.502 68.868 0.052 0.000 0.920 1238 T HN 0.809 nan 8.240 nan 0.000 0.537 1239 Y N 1.328 121.631 120.300 0.005 0.000 2.524 1239 Y HA 0.825 5.374 4.550 -0.002 0.000 0.344 1239 Y C -1.384 174.556 175.900 0.066 0.000 1.012 1239 Y CA -1.815 56.256 58.100 -0.047 0.000 1.068 1239 Y CB 1.555 39.683 38.460 -0.554 0.000 1.249 1239 Y HN 0.746 nan 8.280 nan 0.000 0.468 1240 W N 1.284 122.470 121.300 -0.190 0.000 3.479 1240 W HA 0.680 5.339 4.660 -0.002 0.000 0.304 1240 W C -2.521 174.006 176.519 0.014 0.000 1.243 1240 W CA -1.185 55.975 57.345 -0.308 0.000 1.202 1240 W CB 1.203 30.460 29.460 -0.338 0.000 1.346 1240 W HN 0.733 nan 8.180 nan 0.000 0.539 1241 T N 3.642 118.265 114.554 0.114 0.000 2.909 1241 T HA 0.699 5.048 4.350 -0.002 0.000 0.299 1241 T C -0.773 173.941 174.700 0.024 0.000 1.073 1241 T CA -0.538 61.608 62.100 0.077 0.000 0.999 1241 T CB 2.237 71.273 68.868 0.280 0.000 1.098 1241 T HN 0.369 nan 8.240 nan 0.000 0.477 1242 I N 2.454 122.977 120.570 -0.080 0.000 2.582 1242 I HA 0.440 4.609 4.170 -0.002 0.000 0.292 1242 I C -0.829 175.104 176.117 -0.307 0.000 1.066 1242 I CA -0.873 60.430 61.300 0.004 0.000 1.053 1242 I CB 1.903 40.063 38.000 0.267 0.000 1.241 1242 I HN 0.523 nan 8.210 nan 0.000 0.421 1243 H N 6.651 125.752 119.070 0.051 0.000 2.689 1243 H HA 0.577 5.132 4.556 -0.002 0.000 0.346 1243 H C -1.066 174.243 175.328 -0.032 0.000 1.037 1243 H CA -0.436 55.644 56.048 0.053 0.000 1.234 1243 H CB 2.556 32.362 29.762 0.073 0.000 1.572 1243 H HN 0.349 nan 8.280 nan 0.000 0.524 1244 I N 2.073 122.695 120.570 0.088 0.000 2.509 1244 I HA 0.216 4.385 4.170 -0.002 0.000 0.293 1244 I C -0.093 176.061 176.117 0.061 0.000 1.020 1244 I CA -0.475 60.789 61.300 -0.060 0.000 1.088 1244 I CB 2.277 40.042 38.000 -0.392 0.000 1.267 1244 I HN 0.400 nan 8.210 nan 0.000 0.430 1245 T N 6.750 121.354 114.554 0.082 0.000 3.064 1245 T HA 0.236 4.585 4.350 -0.002 0.000 0.367 1245 T C -1.702 173.050 174.700 0.086 0.000 1.202 1245 T CA -1.024 61.152 62.100 0.127 0.000 1.133 1245 T CB 1.284 70.299 68.868 0.245 0.000 1.074 1245 T HN 0.460 nan 8.240 nan 0.000 0.519 1246 P HA -0.068 nan 4.420 nan 0.000 0.218 1246 P C 0.157 177.502 177.300 0.075 0.000 1.149 1246 P CA 0.678 63.844 63.100 0.109 0.000 0.817 1246 P CB 0.258 32.046 31.700 0.147 0.000 0.785 1247 E N 2.065 122.210 120.200 -0.092 0.000 2.765 1247 E HA -0.081 4.268 4.350 -0.002 0.000 0.256 1247 E C -1.250 175.171 176.600 -0.298 0.000 0.935 1247 E CA -0.381 55.876 56.400 -0.237 0.000 0.954 1247 E CB -0.133 29.148 29.700 -0.699 0.000 0.908 1247 E HN 0.346 nan 8.360 nan 0.000 0.500 1248 P HA -0.153 nan 4.420 nan 0.000 0.225 1248 P C 0.133 177.374 177.300 -0.098 0.000 1.148 1248 P CA 1.022 64.079 63.100 -0.071 0.000 0.779 1248 P CB 0.435 32.129 31.700 -0.012 0.000 0.780 1249 E N -0.034 120.036 120.200 -0.216 0.000 2.208 1249 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 1249 E C 0.663 177.321 176.600 0.096 0.000 0.988 1249 E CA 1.017 57.386 56.400 -0.051 0.000 0.828 1249 E CB -0.590 29.135 29.700 0.042 0.000 0.763 1249 E HN 0.530 nan 8.360 nan 0.000 0.478 1250 F N -1.608 118.392 119.950 0.082 0.000 2.481 1250 F HA 0.383 4.909 4.527 -0.002 0.000 0.386 1250 F C -0.440 175.432 175.800 0.119 0.000 1.454 1250 F CA -1.355 56.694 58.000 0.082 0.000 1.092 1250 F CB -0.616 38.406 39.000 0.037 0.000 1.346 1250 F HN -0.212 nan 8.300 nan 0.000 0.511 1251 S N 0.567 116.317 115.700 0.084 0.000 2.563 1251 S HA 0.282 4.751 4.470 -0.002 0.000 0.294 1251 S C -0.958 173.795 174.600 0.255 0.000 1.279 1251 S CA 0.094 58.367 58.200 0.121 0.000 1.069 1251 S CB 0.784 64.034 63.200 0.084 0.000 0.828 1251 S HN 0.566 nan 8.310 nan 0.000 0.497 1252 Y N 1.585 121.929 120.300 0.074 0.000 2.442 1252 Y HA 0.549 5.098 4.550 -0.002 0.000 0.330 1252 Y C -1.491 174.391 175.900 -0.031 0.000 1.100 1252 Y CA -0.908 57.224 58.100 0.053 0.000 1.034 1252 Y CB 1.633 40.151 38.460 0.097 0.000 1.285 1252 Y HN 0.687 nan 8.280 nan 0.000 0.440 1253 V N 5.138 124.628 119.914 -0.707 0.000 2.668 1253 V HA 0.609 4.728 4.120 -0.002 0.000 0.304 1253 V C -1.020 174.642 176.094 -0.720 0.000 1.071 1253 V CA -0.586 61.324 62.300 -0.650 0.000 0.894 1253 V CB 1.989 33.317 31.823 -0.826 0.000 1.008 1253 V HN 0.814 nan 8.190 nan 0.000 0.425 1254 S N 4.081 119.547 115.700 -0.390 0.000 2.536 1254 S HA 0.882 5.351 4.470 -0.002 0.000 0.298 1254 S C -1.159 173.455 174.600 0.024 0.000 1.083 1254 S CA -0.651 57.459 58.200 -0.152 0.000 0.995 1254 S CB 2.316 65.565 63.200 0.082 0.000 1.058 1254 S HN 0.735 nan 8.310 nan 0.000 0.488 1255 F N 1.151 121.052 119.950 -0.082 0.000 2.557 1255 F HA 0.669 5.195 4.527 -0.002 0.000 0.316 1255 F C -0.624 175.191 175.800 0.025 0.000 1.141 1255 F CA -0.422 57.580 58.000 0.002 0.000 0.922 1255 F CB 1.621 40.615 39.000 -0.011 0.000 1.194 1255 F HN 0.919 nan 8.300 nan 0.000 0.443 1256 E N 3.997 123.906 120.200 -0.484 0.000 2.317 1256 E HA 0.654 5.003 4.350 -0.002 0.000 0.270 1256 E C -1.669 174.500 176.600 -0.718 0.000 0.885 1256 E CA -0.580 55.577 56.400 -0.405 0.000 0.760 1256 E CB 2.406 32.069 29.700 -0.063 0.000 1.227 1256 E HN 0.754 nan 8.360 nan 0.000 0.434 1257 T N 1.222 115.363 114.554 -0.689 0.000 2.831 1257 T HA 0.169 4.518 4.350 -0.002 0.000 0.333 1257 T C -1.335 172.957 174.700 -0.681 0.000 1.684 1257 T CA -0.596 60.976 62.100 -0.880 0.000 1.049 1257 T CB 0.659 69.138 68.868 -0.648 0.000 1.518 1257 T HN 0.616 nan 8.240 nan 0.000 0.491 1258 N N 2.715 120.982 118.700 -0.722 0.000 2.282 1258 N HA 0.158 4.897 4.740 -0.002 0.000 0.240 1258 N C 0.084 175.526 175.510 -0.113 0.000 1.182 1258 N CA -0.430 52.450 53.050 -0.283 0.000 0.874 1258 N CB -0.100 38.327 38.487 -0.100 0.000 1.126 1258 N HN 0.457 nan 8.380 nan 0.000 0.516 1259 L N 1.666 122.813 121.223 -0.125 0.000 2.584 1259 L HA 0.129 4.468 4.340 -0.002 0.000 0.272 1259 L C 0.360 177.289 176.870 0.099 0.000 1.195 1259 L CA 0.126 54.951 54.840 -0.025 0.000 0.920 1259 L CB 0.292 42.314 42.059 -0.062 0.000 1.173 1259 L HN 0.155 nan 8.230 nan 0.000 0.489 1260 S N 4.932 120.658 115.700 0.043 0.000 2.510 1260 S HA 0.313 4.782 4.470 -0.002 0.000 0.279 1260 S C -0.347 174.191 174.600 -0.104 0.000 1.284 1260 S CA -0.435 57.783 58.200 0.030 0.000 1.059 1260 S CB 0.042 63.250 63.200 0.014 0.000 0.901 1260 S HN 0.761 nan 8.310 nan 0.000 0.491 1261 Q N 2.762 122.394 119.800 -0.280 0.000 2.379 1261 Q HA 0.292 4.631 4.340 -0.002 0.000 0.278 1261 Q C 0.555 176.299 176.000 -0.426 0.000 1.068 1261 Q CA -0.676 54.834 55.803 -0.488 0.000 0.816 1261 Q CB 1.666 29.800 28.738 -1.007 0.000 1.387 1261 Q HN 0.656 nan 8.270 nan 0.000 0.413 1262 T N 0.072 114.452 114.554 -0.290 0.000 2.812 1262 T HA -0.019 4.330 4.350 -0.002 0.000 0.264 1262 T C 0.737 175.302 174.700 -0.225 0.000 1.042 1262 T CA 1.104 63.092 62.100 -0.188 0.000 1.140 1262 T CB 0.157 68.951 68.868 -0.124 0.000 0.870 1262 T HN 0.407 nan 8.240 nan 0.000 0.445 1263 S N -0.860 114.658 115.700 -0.304 0.000 2.536 1263 S HA 0.467 4.936 4.470 -0.002 0.000 0.287 1263 S C -0.769 173.600 174.600 -0.385 0.000 1.101 1263 S CA -0.761 57.291 58.200 -0.246 0.000 0.950 1263 S CB 0.880 64.003 63.200 -0.128 0.000 1.056 1263 S HN 0.254 nan 8.310 nan 0.000 0.481 1264 Y N 2.021 122.286 120.300 -0.060 0.000 2.457 1264 Y HA 0.162 4.711 4.550 -0.002 0.000 0.263 1264 Y C 1.366 177.213 175.900 -0.088 0.000 1.164 1264 Y CA -0.119 57.939 58.100 -0.071 0.000 1.274 1264 Y CB 0.036 38.458 38.460 -0.064 0.000 1.097 1264 Y HN 0.609 nan 8.280 nan 0.000 0.523 1265 D N 0.265 120.667 120.400 0.003 0.000 2.149 1265 D HA -0.225 4.414 4.640 -0.002 0.000 0.198 1265 D C 1.791 178.049 176.300 -0.070 0.000 0.990 1265 D CA 1.851 55.831 54.000 -0.034 0.000 0.839 1265 D CB -0.145 40.631 40.800 -0.039 0.000 0.948 1265 D HN 0.401 nan 8.370 nan 0.000 0.460 1266 D N -0.407 119.942 120.400 -0.085 0.000 2.077 1266 D HA -0.140 4.499 4.640 -0.002 0.000 0.193 1266 D C 1.916 178.143 176.300 -0.122 0.000 0.989 1266 D CA 0.647 54.585 54.000 -0.104 0.000 0.831 1266 D CB -0.200 40.533 40.800 -0.112 0.000 0.979 1266 D HN 0.071 nan 8.370 nan 0.000 0.449 1267 L N 0.507 121.666 121.223 -0.107 0.000 2.012 1267 L HA -0.077 4.262 4.340 -0.002 0.000 0.210 1267 L C 2.244 178.993 176.870 -0.201 0.000 1.073 1267 L CA 1.577 56.338 54.840 -0.132 0.000 0.748 1267 L CB -0.711 41.335 42.059 -0.021 0.000 0.891 1267 L HN 0.297 nan 8.230 nan 0.000 0.431 1268 I N -0.602 119.884 120.570 -0.140 0.000 2.163 1268 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 1268 I C 2.766 178.704 176.117 -0.299 0.000 1.085 1268 I CA 1.749 62.914 61.300 -0.226 0.000 1.347 1268 I CB -0.437 37.468 38.000 -0.159 0.000 1.044 1268 I HN 0.356 nan 8.210 nan 0.000 0.408 1269 R N 1.448 121.815 120.500 -0.221 0.000 2.105 1269 R HA -0.210 4.129 4.340 -0.002 0.000 0.239 1269 R C 2.231 178.406 176.300 -0.208 0.000 1.135 1269 R CA 1.652 57.633 56.100 -0.197 0.000 0.967 1269 R CB -0.047 30.174 30.300 -0.131 0.000 0.861 1269 R HN 0.304 nan 8.270 nan 0.000 0.442 1270 K N -0.295 119.971 120.400 -0.222 0.000 2.057 1270 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 1270 K C 2.024 178.446 176.600 -0.297 0.000 1.050 1270 K CA 1.425 57.573 56.287 -0.232 0.000 0.935 1270 K CB -0.021 32.344 32.500 -0.224 0.000 0.715 1270 K HN 0.009 nan 8.250 nan 0.000 0.439 1271 V N 1.022 120.706 119.914 -0.383 0.000 2.343 1271 V HA -0.225 3.894 4.120 -0.002 0.000 0.247 1271 V C 2.194 178.127 176.094 -0.268 0.000 1.051 1271 V CA 1.508 63.564 62.300 -0.407 0.000 1.036 1271 V CB -0.285 31.152 31.823 -0.643 0.000 0.654 1271 V HN 0.103 nan 8.190 nan 0.000 0.451 1272 V N -0.599 119.114 119.914 -0.335 0.000 2.427 1272 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 1272 V C 2.589 178.597 176.094 -0.144 0.000 1.051 1272 V CA 1.674 63.789 62.300 -0.307 0.000 1.048 1272 V CB -0.538 31.015 31.823 -0.450 0.000 0.666 1272 V HN 0.519 nan 8.190 nan 0.000 0.456 1273 E N 0.004 120.105 120.200 -0.163 0.000 2.106 1273 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 1273 E C 2.271 178.762 176.600 -0.182 0.000 0.984 1273 E CA 1.001 57.324 56.400 -0.130 0.000 0.806 1273 E CB -0.171 29.451 29.700 -0.130 0.000 0.750 1273 E HN 0.460 nan 8.360 nan 0.000 0.458 1274 V N 0.283 120.007 119.914 -0.317 0.000 2.358 1274 V HA -0.205 3.914 4.120 -0.002 0.000 0.246 1274 V C 1.854 177.608 176.094 -0.567 0.000 1.047 1274 V CA 1.494 63.487 62.300 -0.512 0.000 1.035 1274 V CB -0.399 30.930 31.823 -0.823 0.000 0.658 1274 V HN 0.141 nan 8.190 nan 0.000 0.452 1275 F N -0.463 119.448 119.950 -0.064 0.000 2.582 1275 F HA 0.280 4.806 4.527 -0.002 0.000 0.290 1275 F C 1.241 177.042 175.800 0.000 0.000 1.115 1275 F CA -0.421 57.562 58.000 -0.029 0.000 1.445 1275 F CB -0.367 38.577 39.000 -0.094 0.000 1.126 1275 F HN -0.006 nan 8.300 nan 0.000 0.574 1276 K N 0.853 121.328 120.400 0.124 0.000 3.974 1276 K HA -0.169 4.150 4.320 -0.002 0.000 0.280 1276 K C -2.701 174.012 176.600 0.189 0.000 0.949 1276 K CA -0.040 56.329 56.287 0.137 0.000 0.817 1276 K CB -1.596 30.950 32.500 0.076 0.000 1.535 1276 K HN 0.201 nan 8.250 nan 0.000 0.444 1277 P HA 0.058 nan 4.420 nan 0.000 0.279 1277 P C 0.621 178.148 177.300 0.378 0.000 1.252 1277 P CA -0.077 63.164 63.100 0.236 0.000 0.811 1277 P CB 1.344 33.136 31.700 0.154 0.000 1.035 1278 G N 1.007 109.989 108.800 0.303 0.000 2.838 1278 G HA2 0.106 4.065 3.960 -0.002 0.000 0.210 1278 G HA3 0.106 4.065 3.960 -0.002 0.000 0.210 1278 G C 0.271 175.402 174.900 0.386 0.000 1.153 1278 G CA -0.042 45.238 45.100 0.300 0.000 0.778 1278 G HN 0.670 nan 8.290 nan 0.000 0.539 1279 K N -1.000 119.628 120.400 0.379 0.000 2.598 1279 K HA 0.564 4.883 4.320 -0.002 0.000 0.271 1279 K C -1.496 175.279 176.600 0.291 0.000 0.947 1279 K CA -1.102 55.361 56.287 0.294 0.000 0.854 1279 K CB 1.224 33.833 32.500 0.182 0.000 1.401 1279 K HN 0.234 nan 8.250 nan 0.000 0.415 1280 F N -1.130 118.813 119.950 -0.011 0.000 2.741 1280 F HA 0.715 5.241 4.527 -0.002 0.000 0.311 1280 F C -1.730 174.044 175.800 -0.044 0.000 1.149 1280 F CA -1.127 56.835 58.000 -0.063 0.000 0.930 1280 F CB 1.134 40.024 39.000 -0.183 0.000 1.312 1280 F HN 0.404 nan 8.300 nan 0.000 0.450 1281 V N -0.335 119.588 119.914 0.015 0.000 2.823 1281 V HA 0.967 5.086 4.120 -0.002 0.000 0.312 1281 V C -0.681 175.402 176.094 -0.018 0.000 1.072 1281 V CA -0.191 62.017 62.300 -0.153 0.000 0.937 1281 V CB 1.209 33.010 31.823 -0.036 0.000 1.013 1281 V HN 1.331 nan 8.190 nan 0.000 0.430 1282 T N 0.027 114.432 114.554 -0.248 0.000 2.893 1282 T HA 0.826 5.175 4.350 -0.002 0.000 0.293 1282 T C -0.245 174.236 174.700 -0.364 0.000 1.027 1282 T CA -0.028 61.965 62.100 -0.179 0.000 0.988 1282 T CB 1.652 70.470 68.868 -0.082 0.000 1.043 1282 T HN 1.513 nan 8.240 nan 0.000 0.461 1283 T N 0.708 115.062 114.554 -0.333 0.000 2.887 1283 T HA 0.754 5.103 4.350 -0.002 0.000 0.288 1283 T C -1.065 173.389 174.700 -0.410 0.000 1.021 1283 T CA -0.943 60.871 62.100 -0.478 0.000 1.000 1283 T CB 1.636 70.193 68.868 -0.518 0.000 1.034 1283 T HN 0.823 nan 8.240 nan 0.000 0.467 1284 L N 2.320 123.171 121.223 -0.619 0.000 2.528 1284 L HA 0.691 5.030 4.340 -0.002 0.000 0.267 1284 L C -2.068 174.627 176.870 -0.291 0.000 0.961 1284 L CA -0.797 53.803 54.840 -0.401 0.000 0.866 1284 L CB 1.301 43.108 42.059 -0.421 0.000 1.248 1284 L HN 0.805 nan 8.230 nan 0.000 0.404 1285 F N 4.608 124.539 119.950 -0.031 0.000 2.443 1285 F HA 0.768 5.294 4.527 -0.002 0.000 0.335 1285 F C -0.078 175.811 175.800 0.148 0.000 1.104 1285 F CA -0.672 57.402 58.000 0.123 0.000 1.013 1285 F CB 2.081 40.999 39.000 -0.136 0.000 1.136 1285 F HN 0.141 nan 8.300 nan 0.000 0.470 1286 V N 3.907 124.079 119.914 0.429 0.000 2.532 1286 V HA 0.223 4.342 4.120 -0.002 0.000 0.294 1286 V C -0.550 175.720 176.094 0.293 0.000 1.036 1286 V CA -1.110 61.381 62.300 0.318 0.000 0.876 1286 V CB 1.427 33.361 31.823 0.184 0.000 1.012 1286 V HN 0.796 nan 8.190 nan 0.000 0.432 1287 N N 4.002 122.812 118.700 0.183 0.000 2.327 1287 N HA 0.175 4.914 4.740 -0.002 0.000 0.257 1287 N C 0.823 176.313 175.510 -0.033 0.000 1.281 1287 N CA -0.280 52.697 53.050 -0.122 0.000 0.942 1287 N CB 0.733 38.874 38.487 -0.577 0.000 1.199 1287 N HN 0.573 nan 8.380 nan 0.000 0.532 1288 Q N -0.391 119.372 119.800 -0.062 0.000 2.030 1288 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 1288 Q C 1.583 177.579 176.000 -0.007 0.000 0.986 1288 Q CA 2.165 57.958 55.803 -0.016 0.000 0.843 1288 Q CB -0.383 28.346 28.738 -0.014 0.000 0.904 1288 Q HN 0.741 nan 8.270 nan 0.000 0.420 1289 S N -0.153 115.536 115.700 -0.018 0.000 2.603 1289 S HA 0.012 4.481 4.470 -0.002 0.000 0.229 1289 S C 0.476 175.083 174.600 0.012 0.000 0.972 1289 S CA -0.130 58.069 58.200 -0.001 0.000 0.935 1289 S CB -0.037 63.163 63.200 -0.001 0.000 0.769 1289 S HN 0.241 nan 8.310 nan 0.000 0.536 1290 S N 1.887 117.599 115.700 0.020 0.000 2.452 1290 S HA 0.274 4.743 4.470 -0.002 0.000 0.284 1290 S C 0.990 175.613 174.600 0.038 0.000 1.171 1290 S CA -0.846 57.379 58.200 0.042 0.000 1.064 1290 S CB 0.483 63.731 63.200 0.079 0.000 0.967 1290 S HN 0.457 nan 8.310 nan 0.000 0.484 1291 K N 3.193 123.608 120.400 0.026 0.000 2.522 1291 K HA 0.098 4.417 4.320 -0.002 0.000 0.194 1291 K C 0.366 176.971 176.600 0.008 0.000 1.026 1291 K CA -0.099 56.195 56.287 0.012 0.000 1.119 1291 K CB -1.589 30.911 32.500 -0.000 0.000 0.856 1291 K HN 0.496 nan 8.250 nan 0.000 0.513 1300 Q N -0.813 119.075 119.800 0.146 0.000 2.179 1300 Q HA -0.240 4.099 4.340 -0.002 0.000 0.170 1300 Q C -0.064 176.027 176.000 0.152 0.000 2.751 1300 Q CA 2.599 58.460 55.803 0.097 0.000 0.600 1300 Q CB -1.742 27.021 28.738 0.040 0.000 0.583 1300 Q HN 0.842 nan 8.270 nan 0.000 0.584 1301 K N -0.716 119.791 120.400 0.178 0.000 2.582 1301 K HA 0.603 4.922 4.320 -0.002 0.000 0.259 1301 K C -1.034 175.624 176.600 0.097 0.000 0.973 1301 K CA -0.652 55.741 56.287 0.176 0.000 0.880 1301 K CB 1.539 34.097 32.500 0.096 0.000 1.310 1301 K HN -0.042 nan 8.250 nan 0.000 0.443 1302 I N 1.899 122.537 120.570 0.113 0.000 2.418 1302 I HA 0.252 4.421 4.170 -0.002 0.000 0.287 1302 I C 0.133 176.371 176.117 0.201 0.000 1.008 1302 I CA -0.570 60.760 61.300 0.049 0.000 1.104 1302 I CB 1.507 39.405 38.000 -0.171 0.000 1.264 1302 I HN 0.843 nan 8.210 nan 0.000 0.438 1303 E N 3.783 124.057 120.200 0.123 0.000 2.480 1303 E HA 0.290 4.639 4.350 -0.002 0.000 0.258 1303 E C 1.142 177.765 176.600 0.038 0.000 0.984 1303 E CA 1.175 57.620 56.400 0.074 0.000 0.930 1303 E CB 0.478 30.191 29.700 0.022 0.000 0.936 1303 E HN 0.914 nan 8.360 nan 0.000 0.466 1304 G N 3.596 112.364 108.800 -0.054 0.000 2.258 1304 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.233 1304 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.233 1304 G C -0.161 174.499 174.900 -0.399 0.000 1.006 1304 G CA -0.012 44.920 45.100 -0.281 0.000 0.620 1304 G HN 0.469 nan 8.290 nan 0.000 0.511 1305 F N 0.476 120.476 119.950 0.084 0.000 2.507 1305 F HA 0.771 5.297 4.527 -0.001 0.000 0.327 1305 F C 0.323 176.219 175.800 0.159 0.000 1.068 1305 F CA -1.128 56.957 58.000 0.140 0.000 0.965 1305 F CB 1.945 41.071 39.000 0.210 0.000 1.192 1305 F HN 0.022 nan 8.300 nan 0.000 0.476 1306 K N 1.884 122.479 120.400 0.326 0.000 2.265 1306 K HA 0.326 4.645 4.320 -0.002 0.000 0.267 1306 K C -0.670 175.961 176.600 0.052 0.000 0.994 1306 K CA -0.554 55.826 56.287 0.155 0.000 0.860 1306 K CB 1.042 33.586 32.500 0.072 0.000 1.099 1306 K HN 0.591 nan 8.250 nan 0.000 0.448 1307 R N 6.024 126.464 120.500 -0.099 0.000 2.291 1307 R HA 0.132 4.471 4.340 -0.002 0.000 0.333 1307 R C 0.242 176.312 176.300 -0.383 0.000 1.082 1307 R CA 0.023 55.775 56.100 -0.579 0.000 0.948 1307 R CB 0.107 30.023 30.300 -0.641 0.000 1.009 1307 R HN 0.836 nan 8.270 nan 0.000 0.460 1308 L N 2.352 123.345 121.223 -0.384 0.000 2.095 1308 L HA 0.065 4.404 4.340 -0.002 0.000 0.204 1308 L C 0.431 177.178 176.870 -0.206 0.000 1.080 1308 L CA 1.089 55.797 54.840 -0.219 0.000 0.759 1308 L CB -0.044 41.923 42.059 -0.153 0.000 0.914 1308 L HN 0.561 nan 8.230 nan 0.000 0.439 1309 D N -2.185 118.036 120.400 -0.299 0.000 2.596 1309 D HA 0.365 5.004 4.640 -0.002 0.000 0.234 1309 D C -1.591 174.542 176.300 -0.278 0.000 1.181 1309 D CA -0.264 53.624 54.000 -0.187 0.000 0.856 1309 D CB 3.172 43.974 40.800 0.003 0.000 1.498 1309 D HN -0.144 nan 8.370 nan 0.000 0.446 1310 C N 1.568 120.788 119.300 -0.134 0.000 2.887 1310 C HA 0.338 4.797 4.460 -0.002 0.000 0.379 1310 C C -1.653 173.323 174.990 -0.024 0.000 1.064 1310 C CA -0.216 58.718 59.018 -0.140 0.000 1.282 1310 C CB 0.281 27.918 27.740 -0.172 0.000 1.749 1310 C HN 0.501 nan 8.230 nan 0.000 0.489 1311 Q N 3.431 123.265 119.800 0.056 0.000 2.304 1311 Q HA 0.596 4.935 4.340 -0.002 0.000 0.270 1311 Q C -0.319 175.692 176.000 0.018 0.000 1.035 1311 Q CA -0.204 55.642 55.803 0.070 0.000 0.781 1311 Q CB 2.571 31.396 28.738 0.146 0.000 1.261 1311 Q HN 0.874 nan 8.270 nan 0.000 0.444 1312 S N 1.174 116.858 115.700 -0.025 0.000 2.745 1312 S HA 0.975 5.444 4.470 -0.002 0.000 0.292 1312 S C -0.422 174.147 174.600 -0.052 0.000 1.133 1312 S CA -0.141 58.014 58.200 -0.076 0.000 0.998 1312 S CB 1.982 65.125 63.200 -0.094 0.000 1.087 1312 S HN 0.772 nan 8.310 nan 0.000 0.551 1316 N N 1.054 120.025 118.700 0.451 0.000 2.100 1316 N HA -0.251 4.488 4.740 -0.002 0.000 0.199 1316 N C 0.499 176.164 175.510 0.258 0.000 1.017 1316 N CA 3.027 56.259 53.050 0.303 0.000 0.890 1316 N CB -0.642 38.000 38.487 0.259 0.000 1.080 1316 N HN 0.689 nan 8.380 nan 0.000 0.525 1317 D N -2.087 118.486 120.400 0.290 0.000 2.932 1317 D HA 0.043 4.682 4.640 -0.002 0.000 0.294 1317 D C 0.082 176.447 176.300 0.108 0.000 1.119 1317 D CA -0.176 53.878 54.000 0.090 0.000 0.980 1317 D CB -0.401 40.317 40.800 -0.136 0.000 1.361 1317 D HN 0.211 nan 8.370 nan 0.000 0.466 1318 Y N 2.116 122.609 120.300 0.321 0.000 2.610 1318 Y HA 0.044 4.593 4.550 -0.002 0.000 0.332 1318 Y C 1.281 177.347 175.900 0.276 0.000 1.201 1318 Y CA 0.254 58.563 58.100 0.347 0.000 1.465 1318 Y CB 0.245 39.038 38.460 0.554 0.000 1.283 1318 Y HN -0.219 nan 8.280 nan 0.000 0.563 1319 N N 2.410 121.300 118.700 0.318 0.000 2.498 1319 N HA 0.301 5.040 4.740 -0.002 0.000 0.287 1319 N C -1.542 174.062 175.510 0.156 0.000 1.097 1319 N CA -0.351 52.780 53.050 0.135 0.000 0.973 1319 N CB 0.949 39.477 38.487 0.068 0.000 1.153 1319 N HN 0.494 nan 8.380 nan 0.000 0.472 1320 F N 2.438 122.267 119.950 -0.202 0.000 2.576 1320 F HA 0.587 5.113 4.527 -0.001 0.000 0.313 1320 F C -1.062 174.580 175.800 -0.263 0.000 1.078 1320 F CA -0.704 57.108 58.000 -0.314 0.000 0.921 1320 F CB 1.350 40.110 39.000 -0.400 0.000 1.232 1320 F HN 0.094 nan 8.300 nan 0.000 0.459 1321 V N 7.007 126.099 119.914 -1.370 0.000 2.777 1321 V HA 0.586 4.705 4.120 -0.002 0.000 0.306 1321 V C -2.268 173.119 176.094 -1.179 0.000 1.112 1321 V CA -0.620 61.108 62.300 -0.952 0.000 0.917 1321 V CB 1.751 33.291 31.823 -0.471 0.000 1.018 1321 V HN 0.747 nan 8.190 nan 0.000 0.426 1322 F N 6.119 125.581 119.950 -0.812 0.000 2.507 1322 F HA 0.868 5.394 4.527 -0.001 0.000 0.325 1322 F C -0.121 175.482 175.800 -0.329 0.000 1.116 1322 F CA 0.304 57.977 58.000 -0.545 0.000 0.930 1322 F CB 2.134 40.989 39.000 -0.242 0.000 1.146 1322 F HN 0.721 nan 8.300 nan 0.000 0.447 1323 T N 1.878 115.774 114.554 -1.096 0.000 2.893 1323 T HA 0.634 4.983 4.350 -0.002 0.000 0.291 1323 T C -1.078 172.902 174.700 -1.199 0.000 1.028 1323 T CA -0.853 60.684 62.100 -0.938 0.000 0.995 1323 T CB 1.604 70.188 68.868 -0.473 0.000 1.051 1323 T HN 0.651 nan 8.240 nan 0.000 0.470 1324 S N 1.348 116.433 115.700 -1.024 0.000 2.561 1324 S HA 0.762 5.231 4.470 -0.002 0.000 0.303 1324 S C -1.641 172.429 174.600 -0.884 0.000 1.110 1324 S CA -0.728 57.014 58.200 -0.762 0.000 1.034 1324 S CB 0.122 63.083 63.200 -0.399 0.000 1.010 1324 S HN 0.559 nan 8.310 nan 0.000 0.482 1325 F N 2.174 121.689 119.950 -0.725 0.000 2.546 1325 F HA 0.807 5.333 4.527 -0.002 0.000 0.320 1325 F C 0.295 175.869 175.800 -0.377 0.000 1.076 1325 F CA -0.648 56.948 58.000 -0.674 0.000 0.928 1325 F CB 2.223 40.427 39.000 -1.327 0.000 1.189 1325 F HN 0.660 nan 8.300 nan 0.000 0.465 1326 A N 2.581 125.482 122.820 0.136 0.000 2.427 1326 A HA 0.637 4.956 4.320 -0.002 0.000 0.298 1326 A C -1.031 176.790 177.584 0.395 0.000 1.036 1326 A CA -1.009 51.170 52.037 0.237 0.000 0.701 1326 A CB 1.416 20.479 19.000 0.105 0.000 1.250 1326 A HN 0.660 nan 8.150 nan 0.000 0.412 1327 K N 1.681 122.337 120.400 0.428 0.000 2.489 1327 K HA 0.098 4.417 4.320 -0.002 0.000 0.278 1327 K C 0.836 177.447 176.600 0.017 0.000 1.000 1327 K CA 0.739 57.078 56.287 0.086 0.000 1.012 1327 K CB 0.409 32.903 32.500 -0.010 0.000 0.903 1327 K HN 0.666 nan 8.250 nan 0.000 0.485 1328 K N 2.596 122.953 120.400 -0.071 0.000 1.991 1328 K HA -0.006 4.313 4.320 -0.002 0.000 0.208 1328 K C -0.160 176.416 176.600 -0.040 0.000 1.038 1328 K CA 1.016 57.283 56.287 -0.033 0.000 0.943 1328 K CB -0.022 32.454 32.500 -0.040 0.000 0.736 1328 K HN 0.781 nan 8.250 nan 0.000 0.440 1329 Q N 0.000 119.754 119.800 -0.076 0.000 2.315 1329 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 1329 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 1329 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 1329 Q HN 0.000 nan 8.270 nan 0.000 0.481