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 3i5n_1_A DATA FIRST_RESID 1052 DATA SEQUENCE HIDLSALNPE LVQAVQHVVI GPSSLIVHFN EVIGRGHFGC VYHGTLLDND DATA SEQUENCE GKKIHCAVKS LNRXXXXXEV SQFLTEGIIM KDFSHPNVLS LLGICLXXXX DATA SEQUENCE XPLVVLPYMK HGDLRNFIRN ETHNPTVKDL IGFGLQVAKG MKYLASKKFV DATA SEQUENCE HRDLAARNCM LDEKFTVKVA DFGLARDMYD KEYYSVHXXX XXKLPVKWMA DATA SEQUENCE LESLQTQKFT TKSDVWSFGV LLWELMTRGA PPYPDVNTFD ITVYLLQGRR DATA SEQUENCE LLQPEYCPDP LYEVMLKCWH PKAEMRPSFS ELVSRISAIF STFIG 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 1052 H HA 0.000 nan 4.556 nan 0.000 0.296 1052 H C 0.000 175.313 175.328 -0.024 0.000 0.993 1052 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 1052 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 1053 I N 3.937 124.142 120.570 -0.608 0.000 2.307 1053 I HA 0.046 4.215 4.170 -0.002 0.000 0.289 1053 I C -0.176 175.684 176.117 -0.429 0.000 1.021 1053 I CA -0.296 60.779 61.300 -0.376 0.000 1.224 1053 I CB 0.970 38.831 38.000 -0.233 0.000 1.376 1053 I HN 0.381 nan 8.210 nan 0.000 0.470 1054 D N 6.924 127.232 120.400 -0.152 0.000 2.467 1054 D HA 0.248 4.887 4.640 -0.002 0.000 0.220 1054 D C 0.871 177.155 176.300 -0.027 0.000 1.103 1054 D CA -0.259 53.721 54.000 -0.032 0.000 0.886 1054 D CB 0.950 41.790 40.800 0.066 0.000 1.025 1054 D HN 0.427 nan 8.370 nan 0.000 0.514 1055 L N 2.339 123.541 121.223 -0.036 0.000 2.275 1055 L HA -0.088 4.250 4.340 -0.002 0.000 0.215 1055 L C 2.214 179.081 176.870 -0.004 0.000 1.119 1055 L CA 0.619 55.445 54.840 -0.023 0.000 0.790 1055 L CB -0.316 41.727 42.059 -0.027 0.000 0.919 1055 L HN 0.370 nan 8.230 nan 0.000 0.443 1056 S N 0.029 115.733 115.700 0.005 0.000 2.402 1056 S HA -0.088 4.381 4.470 -0.002 0.000 0.229 1056 S C 2.078 176.685 174.600 0.012 0.000 1.021 1056 S CA 1.016 59.222 58.200 0.011 0.000 0.974 1056 S CB 0.016 63.226 63.200 0.017 0.000 0.800 1056 S HN 0.436 nan 8.310 nan 0.000 0.484 1057 A N 0.839 123.668 122.820 0.014 0.000 2.119 1057 A HA 0.301 4.620 4.320 -0.002 0.000 0.217 1057 A C 0.938 178.530 177.584 0.013 0.000 1.153 1057 A CA 0.308 52.354 52.037 0.015 0.000 0.692 1057 A CB -0.375 18.636 19.000 0.020 0.000 0.799 1057 A HN 0.544 nan 8.150 nan 0.000 0.458 1058 L N -0.140 121.088 121.223 0.010 0.000 2.466 1058 L HA 0.132 4.470 4.340 -0.002 0.000 0.257 1058 L C 0.735 177.611 176.870 0.010 0.000 1.189 1058 L CA -0.775 54.071 54.840 0.009 0.000 0.813 1058 L CB 0.126 42.188 42.059 0.005 0.000 1.118 1058 L HN 0.260 nan 8.230 nan 0.000 0.471 1059 N N 2.449 121.155 118.700 0.010 0.000 2.440 1059 N HA -0.005 4.733 4.740 -0.002 0.000 0.265 1059 N C -1.650 173.866 175.510 0.010 0.000 1.239 1059 N CA -1.078 51.979 53.050 0.011 0.000 0.909 1059 N CB 1.209 39.703 38.487 0.012 0.000 1.066 1059 N HN 0.314 nan 8.380 nan 0.000 0.474 1060 P HA -0.178 nan 4.420 nan 0.000 0.217 1060 P C 0.635 177.942 177.300 0.012 0.000 1.148 1060 P CA 1.306 64.412 63.100 0.010 0.000 0.834 1060 P CB 0.365 32.071 31.700 0.010 0.000 0.783 1061 E N -0.386 119.823 120.200 0.014 0.000 2.204 1061 E HA -0.085 4.263 4.350 -0.002 0.000 0.195 1061 E C 1.933 178.545 176.600 0.020 0.000 0.990 1061 E CA 0.884 57.294 56.400 0.017 0.000 0.821 1061 E CB -0.288 29.423 29.700 0.018 0.000 0.750 1061 E HN 0.411 nan 8.360 nan 0.000 0.477 1062 L N 0.195 121.428 121.223 0.017 0.000 2.640 1062 L HA 0.032 4.371 4.340 -0.002 0.000 0.230 1062 L C 2.102 178.981 176.870 0.014 0.000 1.123 1062 L CA -0.180 54.670 54.840 0.017 0.000 0.900 1062 L CB 0.280 42.346 42.059 0.012 0.000 1.146 1062 L HN -0.098 nan 8.230 nan 0.000 0.484 1063 V N -0.258 119.662 119.914 0.009 0.000 2.287 1063 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 1063 V C 2.394 178.485 176.094 -0.005 0.000 1.053 1063 V CA 1.706 64.006 62.300 -0.000 0.000 1.027 1063 V CB -0.377 31.445 31.823 -0.002 0.000 0.646 1063 V HN 0.414 nan 8.190 nan 0.000 0.447 1064 Q N -0.346 119.460 119.800 0.009 0.000 2.437 1064 Q HA 0.055 4.394 4.340 -0.002 0.000 0.210 1064 Q C 1.982 178.003 176.000 0.036 0.000 0.972 1064 Q CA 1.171 56.981 55.803 0.011 0.000 0.903 1064 Q CB -0.495 28.265 28.738 0.038 0.000 0.967 1064 Q HN 0.682 nan 8.270 nan 0.000 0.486 1065 A N -1.156 121.702 122.820 0.063 0.000 2.208 1065 A HA 0.041 4.360 4.320 -0.002 0.000 0.209 1065 A C 1.906 179.524 177.584 0.056 0.000 1.161 1065 A CA 0.392 52.503 52.037 0.123 0.000 0.782 1065 A CB 0.006 19.058 19.000 0.087 0.000 0.816 1065 A HN 0.203 nan 8.150 nan 0.000 0.477 1066 V N 0.970 120.878 119.914 -0.011 0.000 2.427 1066 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 1066 V C 2.771 178.819 176.094 -0.077 0.000 1.051 1066 V CA 2.207 64.487 62.300 -0.033 0.000 1.048 1066 V CB -0.880 30.920 31.823 -0.039 0.000 0.666 1066 V HN 0.917 nan 8.190 nan 0.000 0.456 1067 Q N 0.006 119.701 119.800 -0.176 0.000 2.226 1067 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 1067 Q C 1.734 177.577 176.000 -0.262 0.000 0.975 1067 Q CA 2.404 58.051 55.803 -0.260 0.000 0.866 1067 Q CB -0.561 27.953 28.738 -0.373 0.000 0.915 1067 Q HN 0.778 nan 8.270 nan 0.000 0.440 1068 H N -0.188 118.879 119.070 -0.006 0.000 2.562 1068 H HA 0.084 4.638 4.556 -0.002 0.000 0.267 1068 H C 1.953 177.276 175.328 -0.008 0.000 0.959 1068 H CA 0.744 56.789 56.048 -0.005 0.000 1.204 1068 H CB 0.747 30.508 29.762 -0.002 0.000 1.430 1068 H HN 0.309 nan 8.280 nan 0.000 0.545 1069 V N -2.222 117.736 119.914 0.073 0.000 3.125 1069 V HA 0.127 4.246 4.120 -0.002 0.000 0.249 1069 V C 0.821 176.929 176.094 0.023 0.000 1.113 1069 V CA -0.068 62.255 62.300 0.037 0.000 1.106 1069 V CB -0.111 31.721 31.823 0.014 0.000 0.768 1069 V HN -0.028 nan 8.190 nan 0.000 0.468 1070 V N 2.778 122.698 119.914 0.010 0.000 2.455 1070 V HA 0.354 4.473 4.120 -0.002 0.000 0.273 1070 V C 0.111 176.208 176.094 0.005 0.000 1.045 1070 V CA -0.080 62.224 62.300 0.007 0.000 0.976 1070 V CB 0.920 32.736 31.823 -0.012 0.000 0.993 1070 V HN 0.352 nan 8.190 nan 0.000 0.475 1071 I N 4.467 125.045 120.570 0.013 0.000 2.315 1071 I HA 0.367 4.536 4.170 -0.002 0.000 0.291 1071 I C 1.165 177.284 176.117 0.004 0.000 1.006 1071 I CA -0.173 61.133 61.300 0.010 0.000 1.265 1071 I CB 1.284 39.293 38.000 0.015 0.000 1.387 1071 I HN 0.711 nan 8.210 nan 0.000 0.475 1072 G N 7.592 116.391 108.800 -0.003 0.000 2.340 1072 G HA2 0.123 4.082 3.960 -0.002 0.000 0.245 1072 G HA3 0.123 4.082 3.960 -0.002 0.000 0.245 1072 G C -1.309 173.588 174.900 -0.005 0.000 1.294 1072 G CA -0.815 44.281 45.100 -0.006 0.000 0.896 1072 G HN 0.480 nan 8.290 nan 0.000 0.522 1073 P HA -0.174 nan 4.420 nan 0.000 0.220 1073 P C 1.771 179.065 177.300 -0.010 0.000 1.144 1073 P CA 1.665 64.764 63.100 -0.003 0.000 0.800 1073 P CB 0.189 31.889 31.700 -0.001 0.000 0.772 1074 S N -2.046 113.647 115.700 -0.012 0.000 2.562 1074 S HA 0.084 4.553 4.470 -0.002 0.000 0.221 1074 S C 1.669 176.258 174.600 -0.019 0.000 0.975 1074 S CA 0.322 58.513 58.200 -0.016 0.000 0.918 1074 S CB -0.763 62.429 63.200 -0.014 0.000 0.772 1074 S HN 0.020 nan 8.310 nan 0.000 0.531 1075 S N 0.647 116.337 115.700 -0.016 0.000 2.556 1075 S HA 0.409 4.878 4.470 -0.002 0.000 0.216 1075 S C -0.196 174.390 174.600 -0.024 0.000 0.970 1075 S CA -0.405 57.785 58.200 -0.017 0.000 0.912 1075 S CB 0.002 63.196 63.200 -0.010 0.000 0.790 1075 S HN 0.530 nan 8.310 nan 0.000 0.504 1076 L N 1.694 122.900 121.223 -0.029 0.000 2.372 1076 L HA 0.580 4.918 4.340 -0.002 0.000 0.274 1076 L C -1.422 175.406 176.870 -0.071 0.000 0.988 1076 L CA -0.411 54.404 54.840 -0.042 0.000 0.833 1076 L CB 1.156 43.199 42.059 -0.026 0.000 1.236 1076 L HN 0.026 nan 8.230 nan 0.000 0.410 1077 I N 5.793 126.300 120.570 -0.105 0.000 2.339 1077 I HA 0.425 4.593 4.170 -0.002 0.000 0.290 1077 I C -0.645 175.312 176.117 -0.267 0.000 0.994 1077 I CA -0.797 60.390 61.300 -0.188 0.000 1.191 1077 I CB 1.846 39.723 38.000 -0.205 0.000 1.343 1077 I HN 0.393 nan 8.210 nan 0.000 0.458 1078 V N 6.695 126.390 119.914 -0.365 0.000 2.495 1078 V HA 0.416 4.535 4.120 -0.002 0.000 0.298 1078 V C -0.790 174.876 176.094 -0.714 0.000 1.031 1078 V CA -0.440 61.560 62.300 -0.500 0.000 0.871 1078 V CB 1.425 32.876 31.823 -0.621 0.000 0.988 1078 V HN 0.671 nan 8.190 nan 0.000 0.432 1079 H N 6.870 125.707 119.070 -0.389 0.000 2.818 1079 H HA 0.353 4.908 4.556 -0.002 0.000 0.269 1079 H C 0.094 175.255 175.328 -0.280 0.000 1.277 1079 H CA -0.261 55.651 56.048 -0.227 0.000 1.290 1079 H CB 0.285 30.017 29.762 -0.049 0.000 1.479 1079 H HN 0.716 nan 8.280 nan 0.000 0.507 1080 F N 0.514 120.354 119.950 -0.184 0.000 2.802 1080 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 1080 F C 1.355 177.100 175.800 -0.090 0.000 1.168 1080 F CA 0.186 57.897 58.000 -0.483 0.000 1.433 1080 F CB 0.122 38.819 39.000 -0.504 0.000 1.115 1080 F HN 0.522 nan 8.300 nan 0.000 0.582 1081 N N 0.477 119.291 118.700 0.189 0.000 2.446 1081 N HA -0.033 4.706 4.740 -0.002 0.000 0.179 1081 N C -0.226 175.420 175.510 0.227 0.000 1.054 1081 N CA 0.623 53.787 53.050 0.189 0.000 0.905 1081 N CB 0.013 38.587 38.487 0.145 0.000 0.973 1081 N HN 0.391 nan 8.380 nan 0.000 0.448 1082 E N 0.634 121.016 120.200 0.303 0.000 2.267 1082 E HA 0.300 4.649 4.350 -0.002 0.000 0.248 1082 E C -0.987 175.799 176.600 0.309 0.000 0.899 1082 E CA -0.380 56.191 56.400 0.284 0.000 0.764 1082 E CB 2.307 32.182 29.700 0.292 0.000 1.227 1082 E HN -0.196 nan 8.360 nan 0.000 0.421 1083 V N 4.943 124.977 119.914 0.199 0.000 2.488 1083 V HA 0.096 4.214 4.120 -0.002 0.000 0.277 1083 V C 1.175 177.241 176.094 -0.046 0.000 1.046 1083 V CA 0.136 62.430 62.300 -0.011 0.000 0.986 1083 V CB 0.321 32.130 31.823 -0.023 0.000 0.989 1083 V HN 0.709 nan 8.190 nan 0.000 0.475 1084 I N 1.556 122.040 120.570 -0.144 0.000 4.070 1084 I HA 0.668 4.837 4.170 -0.002 0.000 0.328 1084 I C 0.811 176.870 176.117 -0.098 0.000 1.298 1084 I CA 0.255 61.482 61.300 -0.121 0.000 1.173 1084 I CB 0.572 38.441 38.000 -0.219 0.000 1.051 1084 I HN 0.622 nan 8.210 nan 0.000 0.409 1085 G N 1.520 110.253 108.800 -0.111 0.000 2.667 1085 G HA2 0.593 4.552 3.960 -0.002 0.000 0.294 1085 G HA3 0.593 4.552 3.960 -0.002 0.000 0.294 1085 G C -1.549 173.343 174.900 -0.015 0.000 1.467 1085 G CA -0.917 44.154 45.100 -0.048 0.000 0.852 1085 G HN 0.066 nan 8.290 nan 0.000 0.521 1086 R N 0.220 120.760 120.500 0.067 0.000 2.534 1086 R HA 0.707 5.046 4.340 -0.002 0.000 0.301 1086 R C -0.092 176.269 176.300 0.101 0.000 0.961 1086 R CA -0.758 55.374 56.100 0.053 0.000 0.871 1086 R CB 2.472 32.787 30.300 0.024 0.000 1.170 1086 R HN 0.719 nan 8.270 nan 0.000 0.446 1087 G N -0.369 108.424 108.800 -0.011 0.000 2.600 1087 G HA2 0.117 4.075 3.960 -0.002 0.000 0.303 1087 G HA3 0.117 4.075 3.960 -0.002 0.000 0.303 1087 G C 0.131 174.901 174.900 -0.216 0.000 1.253 1087 G CA -0.434 44.520 45.100 -0.244 0.000 0.974 1087 G HN 0.736 nan 8.290 nan 0.000 0.483 1088 H N -0.156 118.628 119.070 -0.476 0.000 2.387 1088 H HA -0.031 4.524 4.556 -0.002 0.000 0.299 1088 H C 1.522 176.653 175.328 -0.329 0.000 1.090 1088 H CA 1.554 57.328 56.048 -0.457 0.000 1.332 1088 H CB 0.126 29.483 29.762 -0.674 0.000 1.386 1088 H HN 0.503 nan 8.280 nan 0.000 0.516 1089 F N 0.068 119.933 119.950 -0.143 0.000 2.512 1089 F HA 0.204 4.729 4.527 -0.002 0.000 0.296 1089 F C 1.467 177.212 175.800 -0.092 0.000 1.110 1089 F CA 0.228 58.152 58.000 -0.128 0.000 1.446 1089 F CB 0.765 39.729 39.000 -0.060 0.000 1.092 1089 F HN 0.237 nan 8.300 nan 0.000 0.554 1090 G N -1.139 107.701 108.800 0.065 0.000 2.325 1090 G HA2 0.273 4.232 3.960 -0.002 0.000 0.297 1090 G HA3 0.273 4.232 3.960 -0.002 0.000 0.297 1090 G C -1.842 173.080 174.900 0.037 0.000 1.448 1090 G CA -1.219 43.920 45.100 0.065 0.000 0.838 1090 G HN -0.070 nan 8.290 nan 0.000 0.579 1091 C N -0.628 118.685 119.300 0.021 0.000 2.443 1091 C HA 0.763 5.222 4.460 -0.002 0.000 0.369 1091 C C 0.922 175.767 174.990 -0.241 0.000 1.241 1091 C CA -0.417 58.516 59.018 -0.141 0.000 2.413 1091 C CB 0.948 28.534 27.740 -0.258 0.000 2.451 1091 C HN 0.782 nan 8.230 nan 0.000 0.595 1092 V N 2.123 121.819 119.914 -0.363 0.000 2.667 1092 V HA 0.697 4.816 4.120 -0.002 0.000 0.308 1092 V C -1.396 174.364 176.094 -0.556 0.000 1.048 1092 V CA -0.244 61.882 62.300 -0.290 0.000 0.928 1092 V CB 1.543 33.320 31.823 -0.076 0.000 1.004 1092 V HN 0.864 nan 8.190 nan 0.000 0.444 1093 Y N 3.442 123.732 120.300 -0.016 0.000 2.605 1093 Y HA 0.576 5.125 4.550 -0.002 0.000 0.343 1093 Y C 0.382 176.236 175.900 -0.077 0.000 1.036 1093 Y CA -1.056 57.004 58.100 -0.067 0.000 1.065 1093 Y CB 1.271 39.654 38.460 -0.127 0.000 1.288 1093 Y HN 0.592 nan 8.280 nan 0.000 0.481 1094 H N 0.537 119.710 119.070 0.171 0.000 2.871 1094 H HA 0.385 4.940 4.556 -0.002 0.000 0.355 1094 H C 0.077 175.427 175.328 0.038 0.000 1.092 1094 H CA 0.704 56.782 56.048 0.050 0.000 1.420 1094 H CB 0.821 30.537 29.762 -0.077 0.000 1.400 1094 H HN 0.873 nan 8.280 nan 0.000 0.604 1095 G N 0.804 109.636 108.800 0.054 0.000 2.706 1095 G HA2 0.355 4.313 3.960 -0.002 0.000 0.297 1095 G HA3 0.355 4.313 3.960 -0.002 0.000 0.297 1095 G C -1.047 173.754 174.900 -0.166 0.000 1.403 1095 G CA -0.570 44.520 45.100 -0.016 0.000 0.954 1095 G HN 0.485 nan 8.290 nan 0.000 0.500 1096 T N 1.734 116.225 114.554 -0.105 0.000 2.791 1096 T HA 0.462 4.811 4.350 -0.002 0.000 0.288 1096 T C -0.678 173.976 174.700 -0.077 0.000 0.999 1096 T CA -0.303 61.719 62.100 -0.130 0.000 0.952 1096 T CB 1.267 70.088 68.868 -0.078 0.000 0.938 1096 T HN 0.408 nan 8.240 nan 0.000 0.444 1097 L N 4.411 125.598 121.223 -0.060 0.000 2.309 1097 L HA 0.723 5.062 4.340 -0.002 0.000 0.282 1097 L C -1.066 175.790 176.870 -0.023 0.000 1.036 1097 L CA -0.960 53.862 54.840 -0.031 0.000 0.806 1097 L CB 1.292 43.344 42.059 -0.013 0.000 1.220 1097 L HN 0.533 nan 8.230 nan 0.000 0.429 1098 L N 4.043 125.255 121.223 -0.018 0.000 2.296 1098 L HA 0.477 4.816 4.340 -0.002 0.000 0.286 1098 L C -0.478 176.389 176.870 -0.004 0.000 1.023 1098 L CA -0.091 54.741 54.840 -0.012 0.000 0.812 1098 L CB 1.035 43.085 42.059 -0.015 0.000 1.223 1098 L HN 0.649 nan 8.230 nan 0.000 0.421 1099 D N 2.178 122.578 120.400 -0.000 0.000 2.371 1099 D HA 0.114 4.752 4.640 -0.002 0.000 0.242 1099 D C 1.014 177.318 176.300 0.006 0.000 1.218 1099 D CA -0.022 53.982 54.000 0.005 0.000 0.945 1099 D CB 0.635 41.439 40.800 0.007 0.000 1.137 1099 D HN 0.480 nan 8.370 nan 0.000 0.464 1100 N N 0.606 119.313 118.700 0.011 0.000 2.137 1100 N HA -0.195 4.544 4.740 -0.002 0.000 0.190 1100 N C 1.149 176.664 175.510 0.008 0.000 1.017 1100 N CA 1.021 54.078 53.050 0.012 0.000 0.859 1100 N CB -0.167 38.333 38.487 0.021 0.000 1.002 1100 N HN 0.520 nan 8.380 nan 0.000 0.428 1101 D N -0.878 119.527 120.400 0.007 0.000 2.091 1101 D HA 0.009 4.648 4.640 -0.002 0.000 0.199 1101 D C 0.799 177.100 176.300 0.002 0.000 0.980 1101 D CA 1.625 55.628 54.000 0.005 0.000 0.831 1101 D CB -0.047 40.756 40.800 0.005 0.000 0.987 1101 D HN 0.280 nan 8.370 nan 0.000 0.460 1102 G N 0.135 108.936 108.800 0.001 0.000 2.321 1102 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.177 1102 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.177 1102 G C -0.494 174.404 174.900 -0.002 0.000 1.072 1102 G CA -0.471 44.628 45.100 -0.002 0.000 0.768 1102 G HN 0.232 nan 8.290 nan 0.000 0.481 1103 K N 0.582 120.982 120.400 -0.001 0.000 2.156 1103 K HA 0.363 4.682 4.320 -0.002 0.000 0.271 1103 K C 0.158 176.757 176.600 -0.002 0.000 0.995 1103 K CA -0.757 55.529 56.287 -0.000 0.000 0.890 1103 K CB 1.924 34.426 32.500 0.003 0.000 1.073 1103 K HN 0.173 nan 8.250 nan 0.000 0.454 1104 K N 5.365 125.763 120.400 -0.004 0.000 2.338 1104 K HA 0.144 4.463 4.320 -0.002 0.000 0.290 1104 K C -0.384 176.216 176.600 0.001 0.000 1.069 1104 K CA -0.243 56.038 56.287 -0.009 0.000 0.941 1104 K CB -0.026 32.466 32.500 -0.014 0.000 1.023 1104 K HN 0.569 nan 8.250 nan 0.000 0.477 1105 I N 0.731 121.302 120.570 0.001 0.000 2.474 1105 I HA 0.341 4.510 4.170 -0.002 0.000 0.294 1105 I C -0.664 175.469 176.117 0.026 0.000 1.005 1105 I CA -1.101 60.215 61.300 0.028 0.000 1.113 1105 I CB 1.501 39.520 38.000 0.032 0.000 1.289 1105 I HN 0.538 nan 8.210 nan 0.000 0.436 1106 H N 4.983 124.044 119.070 -0.014 0.000 2.610 1106 H HA 0.589 5.144 4.556 -0.002 0.000 0.336 1106 H C -0.355 174.997 175.328 0.039 0.000 1.087 1106 H CA 0.252 56.276 56.048 -0.040 0.000 1.405 1106 H CB 0.922 30.619 29.762 -0.108 0.000 1.460 1106 H HN 0.990 nan 8.280 nan 0.000 0.538 1107 C N 2.614 121.982 119.300 0.113 0.000 3.236 1107 C HA 0.914 5.372 4.460 -0.002 0.000 0.312 1107 C C -0.593 174.539 174.990 0.237 0.000 1.374 1107 C CA -0.787 58.342 59.018 0.186 0.000 1.455 1107 C CB 0.713 28.498 27.740 0.076 0.000 1.834 1107 C HN 0.962 nan 8.230 nan 0.000 0.460 1108 A N 1.081 124.031 122.820 0.216 0.000 2.303 1108 A HA 0.749 5.068 4.320 -0.002 0.000 0.320 1108 A C -0.779 176.860 177.584 0.091 0.000 1.192 1108 A CA -0.414 51.725 52.037 0.170 0.000 0.821 1108 A CB 0.754 19.838 19.000 0.139 0.000 1.188 1108 A HN 1.400 nan 8.150 nan 0.000 0.492 1109 V N 3.519 123.486 119.914 0.089 0.000 2.357 1109 V HA 0.353 4.472 4.120 -0.002 0.000 0.284 1109 V C 0.220 176.398 176.094 0.140 0.000 1.018 1109 V CA -0.622 61.735 62.300 0.095 0.000 0.841 1109 V CB 1.302 33.160 31.823 0.060 0.000 0.991 1109 V HN 0.863 nan 8.190 nan 0.000 0.437 1110 K N 2.808 123.287 120.400 0.131 0.000 2.185 1110 K HA 0.540 4.859 4.320 -0.002 0.000 0.269 1110 K C -0.179 176.538 176.600 0.195 0.000 0.987 1110 K CA -0.244 56.132 56.287 0.148 0.000 0.865 1110 K CB 1.459 34.041 32.500 0.136 0.000 1.090 1110 K HN 0.709 nan 8.250 nan 0.000 0.450 1111 S N 3.265 119.105 115.700 0.234 0.000 2.610 1111 S HA 0.334 4.802 4.470 -0.002 0.000 0.273 1111 S C 0.491 175.192 174.600 0.169 0.000 1.274 1111 S CA -0.621 57.720 58.200 0.234 0.000 1.023 1111 S CB 0.783 64.176 63.200 0.322 0.000 0.962 1111 S HN 0.541 nan 8.310 nan 0.000 0.523 1112 L N 2.535 123.835 121.223 0.129 0.000 3.094 1112 L HA 0.281 4.620 4.340 -0.002 0.000 0.254 1112 L C 1.455 178.362 176.870 0.062 0.000 1.298 1112 L CA -0.130 54.770 54.840 0.099 0.000 1.050 1112 L CB -0.497 41.599 42.059 0.061 0.000 1.420 1112 L HN 0.596 nan 8.230 nan 0.000 0.548 1113 N N 0.774 119.521 118.700 0.077 0.000 2.025 1113 N HA -0.130 4.609 4.740 -0.002 0.000 0.194 1113 N C 1.060 176.582 175.510 0.020 0.000 1.044 1113 N CA 1.431 54.508 53.050 0.046 0.000 0.851 1113 N CB 0.274 38.802 38.487 0.069 0.000 1.036 1113 N HN 0.274 nan 8.380 nan 0.000 0.422 1121 V N 2.462 122.390 119.914 0.023 0.000 2.427 1121 V HA -0.178 3.940 4.120 -0.002 0.000 0.248 1121 V C 2.091 178.235 176.094 0.083 0.000 1.051 1121 V CA 2.094 64.412 62.300 0.028 0.000 1.048 1121 V CB -0.280 31.532 31.823 -0.019 0.000 0.666 1121 V HN 0.707 nan 8.190 nan 0.000 0.456 1122 S N -0.433 115.299 115.700 0.054 0.000 2.370 1122 S HA -0.312 4.157 4.470 -0.002 0.000 0.226 1122 S C 2.083 176.718 174.600 0.058 0.000 1.033 1122 S CA 2.190 60.418 58.200 0.047 0.000 1.011 1122 S CB -0.199 63.019 63.200 0.030 0.000 0.852 1122 S HN 0.604 nan 8.310 nan 0.000 0.457 1123 Q N 0.204 120.043 119.800 0.066 0.000 2.079 1123 Q HA -0.010 4.329 4.340 -0.002 0.000 0.200 1123 Q C 1.750 177.790 176.000 0.068 0.000 0.974 1123 Q CA 1.843 57.678 55.803 0.054 0.000 0.840 1123 Q CB -0.821 27.945 28.738 0.048 0.000 0.898 1123 Q HN 0.644 nan 8.270 nan 0.000 0.430 1124 F N -0.056 119.871 119.950 -0.038 0.000 2.120 1124 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 1124 F C 1.620 177.392 175.800 -0.046 0.000 1.095 1124 F CA 1.470 59.442 58.000 -0.047 0.000 1.249 1124 F CB -0.097 38.874 39.000 -0.048 0.000 0.995 1124 F HN 0.113 nan 8.300 nan 0.000 0.480 1125 L N -0.347 120.977 121.223 0.167 0.000 2.056 1125 L HA -0.209 4.129 4.340 -0.002 0.000 0.207 1125 L C 2.666 179.515 176.870 -0.035 0.000 1.078 1125 L CA 1.813 56.693 54.840 0.067 0.000 0.749 1125 L CB -1.204 40.903 42.059 0.080 0.000 0.901 1125 L HN 0.334 nan 8.230 nan 0.000 0.433 1126 T N -3.158 111.379 114.554 -0.028 0.000 2.821 1126 T HA -0.238 4.111 4.350 -0.002 0.000 0.267 1126 T C 1.655 176.298 174.700 -0.096 0.000 1.046 1126 T CA 1.368 63.441 62.100 -0.045 0.000 1.139 1126 T CB -0.210 68.646 68.868 -0.019 0.000 0.871 1126 T HN 0.229 nan 8.240 nan 0.000 0.454 1127 E N 1.711 121.828 120.200 -0.137 0.000 2.058 1127 E HA -0.007 4.342 4.350 -0.002 0.000 0.194 1127 E C 2.405 178.844 176.600 -0.268 0.000 0.997 1127 E CA 1.646 57.924 56.400 -0.203 0.000 0.801 1127 E CB -1.063 28.480 29.700 -0.262 0.000 0.746 1127 E HN 0.611 nan 8.360 nan 0.000 0.450 1128 G N 0.354 108.975 108.800 -0.298 0.000 2.408 1128 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 1128 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 1128 G C 1.643 176.437 174.900 -0.176 0.000 1.150 1128 G CA 0.887 45.830 45.100 -0.262 0.000 0.776 1128 G HN 0.293 nan 8.290 nan 0.000 0.542 1129 I N 0.853 121.348 120.570 -0.126 0.000 2.226 1129 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 1129 I C 2.523 178.573 176.117 -0.112 0.000 1.100 1129 I CA 0.594 61.847 61.300 -0.079 0.000 1.374 1129 I CB -0.092 37.885 38.000 -0.038 0.000 1.057 1129 I HN 0.074 nan 8.210 nan 0.000 0.413 1130 I N 0.085 120.557 120.570 -0.164 0.000 2.226 1130 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 1130 I C 2.503 178.309 176.117 -0.518 0.000 1.100 1130 I CA 1.794 62.947 61.300 -0.246 0.000 1.374 1130 I CB -0.865 37.003 38.000 -0.220 0.000 1.057 1130 I HN 0.361 nan 8.210 nan 0.000 0.413 1131 M N 0.290 119.588 119.600 -0.504 0.000 2.175 1131 M HA -0.192 4.287 4.480 -0.002 0.000 0.264 1131 M C 2.213 178.352 176.300 -0.269 0.000 1.063 1131 M CA 1.592 56.556 55.300 -0.560 0.000 1.119 1131 M CB -0.094 32.264 32.600 -0.402 0.000 1.377 1131 M HN 0.054 nan 8.290 nan 0.000 0.415 1132 K N 0.076 120.381 120.400 -0.159 0.000 2.148 1132 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 1132 K C 1.101 177.720 176.600 0.032 0.000 1.050 1132 K CA 1.367 57.627 56.287 -0.045 0.000 0.942 1132 K CB -0.119 32.362 32.500 -0.031 0.000 0.724 1132 K HN 0.379 nan 8.250 nan 0.000 0.446 1133 D N -0.287 120.139 120.400 0.042 0.000 2.269 1133 D HA -0.064 4.575 4.640 -0.002 0.000 0.208 1133 D C 0.087 176.607 176.300 0.367 0.000 0.963 1133 D CA 0.546 54.639 54.000 0.155 0.000 0.864 1133 D CB -0.024 40.860 40.800 0.140 0.000 0.936 1133 D HN -0.053 nan 8.370 nan 0.000 0.505 1134 F N 0.927 120.943 119.950 0.110 0.000 2.506 1134 F HA 0.272 4.798 4.527 -0.002 0.000 0.371 1134 F C 0.878 176.774 175.800 0.159 0.000 1.078 1134 F CA -0.788 57.354 58.000 0.237 0.000 1.195 1134 F CB 0.524 39.663 39.000 0.231 0.000 1.099 1134 F HN -0.373 nan 8.300 nan 0.000 0.548 1135 S N 4.228 120.078 115.700 0.249 0.000 2.776 1135 S HA 0.387 4.856 4.470 -0.002 0.000 0.284 1135 S C -1.485 172.890 174.600 -0.374 0.000 1.160 1135 S CA -0.381 57.805 58.200 -0.024 0.000 1.051 1135 S CB 0.226 63.436 63.200 0.018 0.000 1.037 1135 S HN 0.760 nan 8.310 nan 0.000 0.485 1136 H N 4.959 123.726 119.070 -0.505 0.000 3.085 1136 H HA 0.336 4.891 4.556 -0.002 0.000 0.356 1136 H C -2.486 172.675 175.328 -0.279 0.000 1.178 1136 H CA -1.321 54.378 56.048 -0.582 0.000 1.214 1136 H CB 2.498 31.621 29.762 -1.065 0.000 1.881 1136 H HN 0.365 nan 8.280 nan 0.000 0.538 1137 P HA -0.065 nan 4.420 nan 0.000 0.223 1137 P C -0.052 177.207 177.300 -0.069 0.000 1.144 1137 P CA 1.061 64.019 63.100 -0.237 0.000 0.783 1137 P CB 0.342 31.866 31.700 -0.293 0.000 0.771 1138 N N -0.910 117.861 118.700 0.119 0.000 2.275 1138 N HA 0.189 4.927 4.740 -0.002 0.000 0.236 1138 N C -0.824 174.745 175.510 0.098 0.000 1.154 1138 N CA -0.208 52.919 53.050 0.128 0.000 0.866 1138 N CB 0.791 39.366 38.487 0.146 0.000 1.093 1138 N HN -0.084 nan 8.380 nan 0.000 0.515 1139 V N 1.417 121.393 119.914 0.102 0.000 2.638 1139 V HA 0.274 4.393 4.120 -0.002 0.000 0.306 1139 V C -0.502 175.702 176.094 0.184 0.000 1.052 1139 V CA -1.009 61.373 62.300 0.137 0.000 0.885 1139 V CB 2.262 34.146 31.823 0.101 0.000 0.999 1139 V HN 0.085 nan 8.190 nan 0.000 0.424 1140 L N 5.190 126.576 121.223 0.272 0.000 2.462 1140 L HA 0.391 4.730 4.340 -0.002 0.000 0.272 1140 L C 0.831 177.783 176.870 0.137 0.000 1.166 1140 L CA 0.899 55.829 54.840 0.150 0.000 0.880 1140 L CB 1.089 43.198 42.059 0.083 0.000 1.142 1140 L HN 0.927 nan 8.230 nan 0.000 0.473 1141 S N 5.015 120.750 115.700 0.058 0.000 2.652 1141 S HA 0.554 5.023 4.470 -0.002 0.000 0.270 1141 S C -0.423 174.154 174.600 -0.039 0.000 1.243 1141 S CA -0.917 57.308 58.200 0.041 0.000 0.999 1141 S CB 1.325 64.545 63.200 0.033 0.000 0.973 1141 S HN 0.644 nan 8.310 nan 0.000 0.544 1142 L N 2.194 123.384 121.223 -0.055 0.000 2.272 1142 L HA 0.459 4.798 4.340 -0.002 0.000 0.289 1142 L C 0.432 177.281 176.870 -0.035 0.000 1.032 1142 L CA -0.406 54.385 54.840 -0.081 0.000 0.810 1142 L CB 0.474 42.453 42.059 -0.132 0.000 1.205 1142 L HN 0.915 nan 8.230 nan 0.000 0.422 1143 L N 4.460 125.671 121.223 -0.020 0.000 2.095 1143 L HA 0.373 4.711 4.340 -0.002 0.000 0.204 1143 L C 1.124 177.995 176.870 0.003 0.000 1.080 1143 L CA 0.802 55.642 54.840 -0.000 0.000 0.759 1143 L CB -0.509 41.556 42.059 0.010 0.000 0.914 1143 L HN 0.871 nan 8.230 nan 0.000 0.439 1144 G N -0.681 108.118 108.800 -0.003 0.000 2.327 1144 G HA2 0.332 4.290 3.960 -0.002 0.000 0.291 1144 G HA3 0.332 4.290 3.960 -0.002 0.000 0.291 1144 G C -2.016 172.897 174.900 0.021 0.000 1.290 1144 G CA -0.803 44.301 45.100 0.006 0.000 0.857 1144 G HN -0.126 nan 8.290 nan 0.000 0.520 1145 I N 0.041 120.638 120.570 0.044 0.000 2.465 1145 I HA 0.595 4.764 4.170 -0.002 0.000 0.291 1145 I C -0.012 176.148 176.117 0.071 0.000 1.014 1145 I CA -0.667 60.689 61.300 0.093 0.000 1.093 1145 I CB 1.899 40.007 38.000 0.179 0.000 1.267 1145 I HN 0.659 nan 8.210 nan 0.000 0.431 1146 C N 7.244 126.586 119.300 0.070 0.000 2.411 1146 C HA 0.782 5.241 4.460 -0.002 0.000 0.330 1146 C C -0.043 174.967 174.990 0.034 0.000 1.224 1146 C CA -0.574 58.470 59.018 0.043 0.000 1.770 1146 C CB 0.039 27.802 27.740 0.038 0.000 2.297 1146 C HN 0.737 nan 8.230 nan 0.000 0.507 1154 L N 1.371 122.646 121.223 0.086 0.000 2.296 1154 L HA 0.516 4.855 4.340 -0.002 0.000 0.286 1154 L C -0.173 176.784 176.870 0.145 0.000 1.023 1154 L CA -0.807 54.110 54.840 0.129 0.000 0.812 1154 L CB 2.021 44.152 42.059 0.119 0.000 1.223 1154 L HN 0.228 nan 8.230 nan 0.000 0.421 1155 V N 4.654 124.658 119.914 0.151 0.000 2.406 1155 V HA 0.347 4.465 4.120 -0.002 0.000 0.272 1155 V C 0.007 176.142 176.094 0.068 0.000 1.043 1155 V CA -0.645 61.719 62.300 0.106 0.000 0.915 1155 V CB 1.436 33.312 31.823 0.087 0.000 0.988 1155 V HN 0.423 nan 8.190 nan 0.000 0.466 1156 V N 7.428 127.367 119.914 0.041 0.000 2.347 1156 V HA 0.511 4.630 4.120 -0.002 0.000 0.280 1156 V C -0.115 175.987 176.094 0.012 0.000 1.021 1156 V CA -0.337 61.983 62.300 0.033 0.000 0.847 1156 V CB 1.179 33.020 31.823 0.029 0.000 0.990 1156 V HN 0.642 nan 8.190 nan 0.000 0.444 1157 L N 6.243 127.478 121.223 0.020 0.000 2.341 1157 L HA 0.616 4.954 4.340 -0.002 0.000 0.267 1157 L C -2.571 174.321 176.870 0.037 0.000 1.009 1157 L CA -2.245 52.596 54.840 0.003 0.000 0.819 1157 L CB 2.535 44.580 42.059 -0.023 0.000 1.323 1157 L HN 0.354 nan 8.230 nan 0.000 0.425 1158 P HA -0.071 nan 4.420 nan 0.000 0.266 1158 P C -1.225 176.129 177.300 0.089 0.000 1.195 1158 P CA 0.103 63.238 63.100 0.060 0.000 0.768 1158 P CB 0.164 31.876 31.700 0.020 0.000 0.838 1159 Y N 3.494 123.810 120.300 0.026 0.000 2.465 1159 Y HA 0.159 4.708 4.550 -0.002 0.000 0.331 1159 Y C 0.236 176.102 175.900 -0.056 0.000 1.102 1159 Y CA 0.021 58.133 58.100 0.020 0.000 1.358 1159 Y CB 0.356 38.895 38.460 0.131 0.000 1.213 1159 Y HN 0.207 nan 8.280 nan 0.000 0.525 1160 M N 7.783 127.009 119.600 -0.623 0.000 2.103 1160 M HA 0.126 4.605 4.480 -0.002 0.000 0.350 1160 M C 0.971 176.788 176.300 -0.806 0.000 1.100 1160 M CA -0.226 54.749 55.300 -0.541 0.000 1.042 1160 M CB 1.191 33.580 32.600 -0.352 0.000 1.368 1160 M HN 0.816 nan 8.290 nan 0.000 0.404 1161 K N 1.665 121.636 120.400 -0.715 0.000 2.089 1161 K HA -0.178 4.140 4.320 -0.002 0.000 0.210 1161 K C 0.961 177.212 176.600 -0.582 0.000 1.048 1161 K CA 1.593 57.492 56.287 -0.646 0.000 0.926 1161 K CB 0.245 32.445 32.500 -0.500 0.000 0.714 1161 K HN 0.597 nan 8.250 nan 0.000 0.448 1162 H N -0.494 118.403 119.070 -0.289 0.000 2.517 1162 H HA 0.155 4.710 4.556 -0.002 0.000 0.282 1162 H C 1.071 176.324 175.328 -0.125 0.000 1.023 1162 H CA 0.504 56.462 56.048 -0.150 0.000 1.169 1162 H CB 0.206 29.856 29.762 -0.186 0.000 1.454 1162 H HN 0.496 nan 8.280 nan 0.000 0.556 1163 G N 2.093 110.799 108.800 -0.156 0.000 2.575 1163 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.267 1163 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.267 1163 G C -0.030 174.793 174.900 -0.128 0.000 1.264 1163 G CA 0.100 45.114 45.100 -0.145 0.000 0.935 1163 G HN 0.524 nan 8.290 nan 0.000 0.568 1164 D N 0.384 120.730 120.400 -0.089 0.000 2.313 1164 D HA 0.316 4.955 4.640 -0.002 0.000 0.247 1164 D C 1.674 177.949 176.300 -0.041 0.000 1.094 1164 D CA -0.220 53.730 54.000 -0.084 0.000 0.925 1164 D CB 1.652 42.409 40.800 -0.070 0.000 1.188 1164 D HN 0.576 nan 8.370 nan 0.000 0.430 1165 L N 2.033 123.210 121.223 -0.078 0.000 2.042 1165 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 1165 L C 2.539 179.432 176.870 0.037 0.000 1.076 1165 L CA 1.638 56.428 54.840 -0.084 0.000 0.749 1165 L CB -0.671 41.316 42.059 -0.120 0.000 0.893 1165 L HN 0.542 nan 8.230 nan 0.000 0.432 1166 R N -0.343 120.184 120.500 0.045 0.000 2.070 1166 R HA -0.188 4.151 4.340 -0.002 0.000 0.233 1166 R C 2.141 178.491 176.300 0.084 0.000 1.137 1166 R CA 2.169 58.313 56.100 0.074 0.000 0.945 1166 R CB -0.443 29.901 30.300 0.072 0.000 0.845 1166 R HN 0.549 nan 8.270 nan 0.000 0.430 1167 N N -0.444 118.304 118.700 0.080 0.000 2.149 1167 N HA -0.198 4.541 4.740 -0.002 0.000 0.188 1167 N C 1.578 177.138 175.510 0.084 0.000 1.019 1167 N CA 1.393 54.490 53.050 0.078 0.000 0.857 1167 N CB -0.225 38.304 38.487 0.070 0.000 0.997 1167 N HN 0.144 nan 8.380 nan 0.000 0.426 1168 F N 2.143 122.069 119.950 -0.041 0.000 2.095 1168 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 1168 F C 1.931 177.708 175.800 -0.038 0.000 1.104 1168 F CA 1.255 59.212 58.000 -0.072 0.000 1.232 1168 F CB -0.219 38.682 39.000 -0.166 0.000 0.987 1168 F HN 0.031 nan 8.300 nan 0.000 0.475 1169 I N -1.759 118.874 120.570 0.105 0.000 2.928 1169 I HA -0.025 4.144 4.170 -0.002 0.000 0.266 1169 I C 1.946 178.045 176.117 -0.031 0.000 1.234 1169 I CA 0.885 62.214 61.300 0.048 0.000 1.483 1169 I CB -0.543 37.545 38.000 0.146 0.000 1.097 1169 I HN 0.053 nan 8.210 nan 0.000 0.455 1170 R N 1.262 121.751 120.500 -0.018 0.000 2.240 1170 R HA 0.098 4.436 4.340 -0.002 0.000 0.203 1170 R C 0.661 176.938 176.300 -0.040 0.000 1.011 1170 R CA -0.081 56.009 56.100 -0.016 0.000 1.007 1170 R CB -0.290 30.023 30.300 0.022 0.000 0.911 1170 R HN 0.345 nan 8.270 nan 0.000 0.468 1171 N N 2.092 120.744 118.700 -0.079 0.000 2.452 1171 N HA -0.071 4.667 4.740 -0.002 0.000 0.266 1171 N C 0.285 175.750 175.510 -0.074 0.000 1.209 1171 N CA 0.509 53.517 53.050 -0.071 0.000 0.929 1171 N CB 1.008 39.435 38.487 -0.099 0.000 1.063 1171 N HN 0.140 nan 8.380 nan 0.000 0.472 1172 E N 1.036 121.209 120.200 -0.045 0.000 2.338 1172 E HA -0.136 4.213 4.350 -0.002 0.000 0.197 1172 E C 1.198 177.759 176.600 -0.065 0.000 1.007 1172 E CA 1.269 57.639 56.400 -0.050 0.000 0.849 1172 E CB 0.204 29.884 29.700 -0.032 0.000 0.774 1172 E HN 0.801 nan 8.360 nan 0.000 0.506 1173 T N -2.318 112.195 114.554 -0.069 0.000 3.014 1173 T HA -0.044 4.305 4.350 -0.002 0.000 0.263 1173 T C 0.664 175.221 174.700 -0.238 0.000 1.078 1173 T CA 0.309 62.334 62.100 -0.125 0.000 1.135 1173 T CB -0.091 68.711 68.868 -0.111 0.000 0.895 1173 T HN 0.023 nan 8.240 nan 0.000 0.480 1174 H N 2.643 121.598 119.070 -0.192 0.000 2.472 1174 H HA 0.559 5.114 4.556 -0.002 0.000 0.335 1174 H C -0.096 175.106 175.328 -0.210 0.000 1.136 1174 H CA -0.516 55.382 56.048 -0.250 0.000 1.264 1174 H CB 0.786 30.227 29.762 -0.536 0.000 1.486 1174 H HN 0.339 nan 8.280 nan 0.000 0.517 1175 N N 2.377 121.051 118.700 -0.043 0.000 2.790 1175 N HA 0.180 4.918 4.740 -0.002 0.000 0.256 1175 N C -3.074 172.404 175.510 -0.054 0.000 1.409 1175 N CA -1.703 51.308 53.050 -0.066 0.000 0.799 1175 N CB 0.482 38.923 38.487 -0.077 0.000 1.170 1175 N HN 0.313 nan 8.380 nan 0.000 0.507 1176 P HA 0.156 nan 4.420 nan 0.000 0.271 1176 P C 0.347 177.577 177.300 -0.116 0.000 1.216 1176 P CA 0.065 63.141 63.100 -0.040 0.000 0.771 1176 P CB 0.832 32.585 31.700 0.089 0.000 0.864 1177 T N -1.365 113.103 114.554 -0.144 0.000 2.754 1177 T HA 0.122 4.470 4.350 -0.002 0.000 0.286 1177 T C 1.456 176.036 174.700 -0.200 0.000 0.997 1177 T CA -0.656 61.356 62.100 -0.147 0.000 0.982 1177 T CB 0.151 68.950 68.868 -0.114 0.000 1.027 1177 T HN 0.051 nan 8.240 nan 0.000 0.529 1178 V N 1.149 120.948 119.914 -0.192 0.000 2.332 1178 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 1178 V C 2.883 178.708 176.094 -0.447 0.000 1.055 1178 V CA 2.297 64.428 62.300 -0.281 0.000 1.038 1178 V CB -0.975 30.718 31.823 -0.216 0.000 0.651 1178 V HN 0.996 nan 8.190 nan 0.000 0.450 1179 K N -0.168 119.958 120.400 -0.457 0.000 2.032 1179 K HA -0.244 4.075 4.320 -0.002 0.000 0.209 1179 K C 1.911 178.395 176.600 -0.194 0.000 1.048 1179 K CA 2.009 58.045 56.287 -0.418 0.000 0.927 1179 K CB -0.264 32.038 32.500 -0.330 0.000 0.712 1179 K HN 0.455 nan 8.250 nan 0.000 0.441 1180 D N 0.812 121.052 120.400 -0.265 0.000 2.123 1180 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 1180 D C 1.995 177.831 176.300 -0.774 0.000 0.992 1180 D CA 1.109 54.825 54.000 -0.473 0.000 0.833 1180 D CB -0.150 40.364 40.800 -0.477 0.000 0.954 1180 D HN 0.251 nan 8.370 nan 0.000 0.455 1181 L N 0.394 121.339 121.223 -0.463 0.000 2.056 1181 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 1181 L C 2.552 179.343 176.870 -0.131 0.000 1.078 1181 L CA 0.658 55.344 54.840 -0.256 0.000 0.749 1181 L CB -0.272 41.715 42.059 -0.121 0.000 0.901 1181 L HN 0.011 nan 8.230 nan 0.000 0.433 1182 I N -0.247 120.245 120.570 -0.130 0.000 2.286 1182 I HA -0.193 3.976 4.170 -0.002 0.000 0.248 1182 I C 2.612 178.743 176.117 0.022 0.000 1.115 1182 I CA 1.326 62.617 61.300 -0.015 0.000 1.392 1182 I CB -0.842 37.152 38.000 -0.011 0.000 1.065 1182 I HN 0.273 nan 8.210 nan 0.000 0.418 1183 G N 0.665 109.455 108.800 -0.016 0.000 2.418 1183 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 1183 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 1183 G C 1.647 176.504 174.900 -0.071 0.000 1.158 1183 G CA 0.461 45.414 45.100 -0.244 0.000 0.771 1183 G HN 0.312 nan 8.290 nan 0.000 0.545 1184 F N 1.247 121.183 119.950 -0.024 0.000 2.126 1184 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 1184 F C 3.012 178.826 175.800 0.024 0.000 1.096 1184 F CA 0.349 58.340 58.000 -0.015 0.000 1.255 1184 F CB -0.228 38.769 39.000 -0.005 0.000 0.997 1184 F HN 0.250 nan 8.300 nan 0.000 0.479 1185 G N 0.352 109.287 108.800 0.226 0.000 2.418 1185 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 1185 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 1185 G C 1.491 176.563 174.900 0.287 0.000 1.158 1185 G CA 0.798 46.038 45.100 0.233 0.000 0.771 1185 G HN 0.228 nan 8.290 nan 0.000 0.545 1186 L N 0.543 121.839 121.223 0.122 0.000 2.017 1186 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 1186 L C 2.904 179.786 176.870 0.021 0.000 1.073 1186 L CA 2.025 56.886 54.840 0.034 0.000 0.745 1186 L CB -0.812 41.146 42.059 -0.168 0.000 0.894 1186 L HN 0.344 nan 8.230 nan 0.000 0.432 1187 Q N -1.289 118.526 119.800 0.026 0.000 2.096 1187 Q HA -0.192 4.146 4.340 -0.002 0.000 0.204 1187 Q C 2.169 178.191 176.000 0.038 0.000 0.982 1187 Q CA 1.973 57.796 55.803 0.034 0.000 0.850 1187 Q CB -0.320 28.456 28.738 0.063 0.000 0.901 1187 Q HN 0.468 nan 8.270 nan 0.000 0.422 1188 V N 0.986 120.956 119.914 0.094 0.000 2.343 1188 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 1188 V C 2.279 178.312 176.094 -0.103 0.000 1.051 1188 V CA 1.833 64.177 62.300 0.074 0.000 1.036 1188 V CB -1.019 30.959 31.823 0.258 0.000 0.654 1188 V HN 0.412 nan 8.190 nan 0.000 0.451 1189 A N -0.309 122.446 122.820 -0.110 0.000 1.933 1189 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 1189 A C 2.297 179.712 177.584 -0.282 0.000 1.175 1189 A CA 2.011 53.818 52.037 -0.383 0.000 0.628 1189 A CB -0.409 18.458 19.000 -0.222 0.000 0.814 1189 A HN 0.568 nan 8.150 nan 0.000 0.444 1190 K N -0.861 119.450 120.400 -0.147 0.000 2.057 1190 K HA -0.050 4.268 4.320 -0.002 0.000 0.206 1190 K C 2.168 178.597 176.600 -0.285 0.000 1.050 1190 K CA 0.968 57.187 56.287 -0.114 0.000 0.935 1190 K CB -0.423 32.102 32.500 0.042 0.000 0.715 1190 K HN 0.452 nan 8.250 nan 0.000 0.439 1191 G N 1.254 109.905 108.800 -0.247 0.000 2.418 1191 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 1191 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 1191 G C 1.458 176.125 174.900 -0.389 0.000 1.158 1191 G CA 0.657 45.570 45.100 -0.312 0.000 0.771 1191 G HN 0.065 nan 8.290 nan 0.000 0.545 1192 M N 0.419 119.697 119.600 -0.537 0.000 2.254 1192 M HA 0.087 4.566 4.480 -0.002 0.000 0.265 1192 M C 2.268 178.130 176.300 -0.729 0.000 1.066 1192 M CA 0.911 55.694 55.300 -0.862 0.000 1.123 1192 M CB -0.771 30.760 32.600 -1.781 0.000 1.388 1192 M HN 0.306 nan 8.290 nan 0.000 0.425 1193 K N -0.392 119.717 120.400 -0.485 0.000 2.057 1193 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 1193 K C 2.137 178.615 176.600 -0.203 0.000 1.049 1193 K CA 1.498 57.669 56.287 -0.195 0.000 0.931 1193 K CB -0.304 32.133 32.500 -0.104 0.000 0.714 1193 K HN 0.217 nan 8.250 nan 0.000 0.440 1194 Y N 1.568 121.601 120.300 -0.444 0.000 2.114 1194 Y HA -0.217 4.332 4.550 -0.002 0.000 0.284 1194 Y C 1.839 177.495 175.900 -0.408 0.000 1.143 1194 Y CA 1.699 59.522 58.100 -0.461 0.000 1.135 1194 Y CB -0.299 37.718 38.460 -0.739 0.000 0.980 1194 Y HN 0.008 nan 8.280 nan 0.000 0.499 1195 L N -0.340 120.653 121.223 -0.384 0.000 2.046 1195 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 1195 L C 2.762 179.493 176.870 -0.233 0.000 1.077 1195 L CA 1.263 55.874 54.840 -0.381 0.000 0.747 1195 L CB -1.026 40.935 42.059 -0.163 0.000 0.896 1195 L HN 0.362 nan 8.230 nan 0.000 0.432 1196 A N 0.002 122.728 122.820 -0.157 0.000 1.972 1196 A HA -0.201 4.117 4.320 -0.002 0.000 0.219 1196 A C 2.505 180.036 177.584 -0.088 0.000 1.169 1196 A CA 1.822 53.839 52.037 -0.034 0.000 0.635 1196 A CB -0.603 18.466 19.000 0.115 0.000 0.810 1196 A HN 0.536 nan 8.150 nan 0.000 0.446 1197 S N -0.653 114.935 115.700 -0.186 0.000 2.423 1197 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 1197 S C 1.407 175.861 174.600 -0.244 0.000 1.014 1197 S CA 1.098 59.181 58.200 -0.195 0.000 0.965 1197 S CB -0.144 62.926 63.200 -0.216 0.000 0.785 1197 S HN 0.365 nan 8.310 nan 0.000 0.495 1198 K N 1.205 121.382 120.400 -0.372 0.000 2.458 1198 K HA 0.192 4.511 4.320 -0.002 0.000 0.194 1198 K C 0.094 176.651 176.600 -0.072 0.000 1.024 1198 K CA 0.019 56.111 56.287 -0.325 0.000 1.108 1198 K CB -0.149 31.921 32.500 -0.718 0.000 0.846 1198 K HN 0.297 nan 8.250 nan 0.000 0.518 1199 K N -0.069 120.310 120.400 -0.036 0.000 3.088 1199 K HA -0.224 4.095 4.320 -0.002 0.000 0.273 1199 K C -0.234 176.438 176.600 0.120 0.000 1.111 1199 K CA 0.511 56.822 56.287 0.039 0.000 0.803 1199 K CB -2.422 30.102 32.500 0.039 0.000 1.226 1199 K HN 0.205 nan 8.250 nan 0.000 0.485 1200 F N 0.822 120.754 119.950 -0.031 0.000 2.405 1200 F HA 0.334 4.860 4.527 -0.002 0.000 0.355 1200 F C 0.299 176.118 175.800 0.031 0.000 1.121 1200 F CA -0.921 57.097 58.000 0.030 0.000 1.112 1200 F CB 1.006 40.048 39.000 0.070 0.000 1.126 1200 F HN -0.153 nan 8.300 nan 0.000 0.481 1201 V N 7.235 126.849 119.914 -0.501 0.000 2.406 1201 V HA 0.060 4.179 4.120 -0.002 0.000 0.272 1201 V C 1.187 176.884 176.094 -0.661 0.000 1.043 1201 V CA -0.328 61.762 62.300 -0.350 0.000 0.915 1201 V CB 0.938 32.679 31.823 -0.137 0.000 0.988 1201 V HN 0.858 nan 8.190 nan 0.000 0.466 1202 H N 5.292 124.162 119.070 -0.333 0.000 2.333 1202 H HA -0.013 4.542 4.556 -0.002 0.000 0.302 1202 H C 1.616 176.863 175.328 -0.135 0.000 1.075 1202 H CA 2.046 57.994 56.048 -0.167 0.000 1.348 1202 H CB 0.397 30.196 29.762 0.062 0.000 1.393 1202 H HN 0.754 nan 8.280 nan 0.000 0.509 1203 R N -1.122 119.426 120.500 0.079 0.000 3.606 1203 R HA -0.179 4.160 4.340 -0.002 0.000 0.439 1203 R C -0.224 176.070 176.300 -0.010 0.000 0.585 1203 R CA 1.443 57.441 56.100 -0.170 0.000 1.521 1203 R CB -1.444 28.511 30.300 -0.574 0.000 2.112 1203 R HN 0.334 nan 8.270 nan 0.000 0.375 1204 D N 0.277 120.889 120.400 0.354 0.000 2.940 1204 D HA 0.163 4.801 4.640 -0.002 0.000 0.366 1204 D C -1.061 175.383 176.300 0.239 0.000 1.446 1204 D CA -0.426 53.752 54.000 0.296 0.000 0.780 1204 D CB 0.382 41.335 40.800 0.254 0.000 1.206 1204 D HN 0.041 nan 8.370 nan 0.000 0.454 1205 L N 1.627 122.906 121.223 0.094 0.000 2.477 1205 L HA 0.577 4.916 4.340 -0.002 0.000 0.272 1205 L C -0.386 176.490 176.870 0.009 0.000 1.157 1205 L CA 0.396 55.168 54.840 -0.113 0.000 0.889 1205 L CB 0.254 42.310 42.059 -0.006 0.000 1.158 1205 L HN 0.220 nan 8.230 nan 0.000 0.473 1206 A N 3.911 126.680 122.820 -0.084 0.000 2.601 1206 A HA 0.705 5.024 4.320 -0.002 0.000 0.291 1206 A C 0.449 178.016 177.584 -0.028 0.000 1.075 1206 A CA -0.153 51.788 52.037 -0.161 0.000 0.671 1206 A CB 0.401 18.881 19.000 -0.867 0.000 1.277 1206 A HN 0.993 nan 8.150 nan 0.000 0.417 1207 A N 0.526 123.388 122.820 0.070 0.000 1.972 1207 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 1207 A C 1.939 179.526 177.584 0.005 0.000 1.169 1207 A CA 1.969 54.044 52.037 0.063 0.000 0.635 1207 A CB -0.629 18.442 19.000 0.119 0.000 0.810 1207 A HN 1.085 nan 8.150 nan 0.000 0.446 1208 R N -0.780 119.698 120.500 -0.037 0.000 2.193 1208 R HA -0.042 4.296 4.340 -0.002 0.000 0.229 1208 R C 0.485 176.780 176.300 -0.009 0.000 1.110 1208 R CA 1.609 57.696 56.100 -0.021 0.000 0.988 1208 R CB -0.428 29.854 30.300 -0.031 0.000 0.871 1208 R HN 0.335 nan 8.270 nan 0.000 0.458 1209 N N -0.135 118.561 118.700 -0.007 0.000 2.230 1209 N HA 0.120 4.859 4.740 -0.002 0.000 0.202 1209 N C -0.807 174.729 175.510 0.045 0.000 1.119 1209 N CA -0.048 53.036 53.050 0.057 0.000 0.851 1209 N CB 0.573 39.141 38.487 0.135 0.000 0.990 1209 N HN 0.154 nan 8.380 nan 0.000 0.497 1210 C N 1.142 120.438 119.300 -0.007 0.000 2.435 1210 C HA 0.615 5.073 4.460 -0.002 0.000 0.333 1210 C C 0.187 175.128 174.990 -0.082 0.000 1.202 1210 C CA -0.855 58.150 59.018 -0.022 0.000 1.830 1210 C CB 1.272 28.998 27.740 -0.023 0.000 2.326 1210 C HN 0.173 nan 8.230 nan 0.000 0.507 1211 M N 2.157 121.696 119.600 -0.103 0.000 2.716 1211 M HA 0.646 5.125 4.480 -0.002 0.000 0.307 1211 M C -1.236 174.937 176.300 -0.212 0.000 1.223 1211 M CA -0.598 54.605 55.300 -0.162 0.000 0.871 1211 M CB 1.429 33.931 32.600 -0.163 0.000 1.739 1211 M HN 0.316 nan 8.290 nan 0.000 0.475 1212 L N 1.649 122.710 121.223 -0.269 0.000 2.365 1212 L HA 0.396 4.735 4.340 -0.002 0.000 0.273 1212 L C 0.061 176.776 176.870 -0.259 0.000 1.000 1212 L CA -0.368 54.282 54.840 -0.316 0.000 0.819 1212 L CB 1.478 43.217 42.059 -0.534 0.000 1.284 1212 L HN 0.683 nan 8.230 nan 0.000 0.418 1213 D N 1.409 121.674 120.400 -0.225 0.000 2.469 1213 D HA 0.072 4.711 4.640 -0.002 0.000 0.278 1213 D C 0.918 177.069 176.300 -0.248 0.000 1.231 1213 D CA -0.272 53.598 54.000 -0.218 0.000 1.075 1213 D CB 0.338 41.049 40.800 -0.148 0.000 1.121 1213 D HN 0.570 nan 8.370 nan 0.000 0.571 1214 E N 0.152 120.215 120.200 -0.228 0.000 2.204 1214 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 1214 E C 0.885 177.289 176.600 -0.327 0.000 0.989 1214 E CA 1.093 57.339 56.400 -0.258 0.000 0.824 1214 E CB -0.355 29.254 29.700 -0.151 0.000 0.756 1214 E HN 0.521 nan 8.360 nan 0.000 0.477 1215 K N -0.199 120.078 120.400 -0.204 0.000 2.410 1215 K HA 0.147 4.466 4.320 -0.002 0.000 0.200 1215 K C -0.581 176.063 176.600 0.074 0.000 1.023 1215 K CA -0.115 56.143 56.287 -0.049 0.000 1.149 1215 K CB -0.188 32.322 32.500 0.015 0.000 0.859 1215 K HN -0.029 nan 8.250 nan 0.000 0.514 1216 F N -0.318 119.617 119.950 -0.026 0.000 3.057 1216 F HA -0.267 4.259 4.527 -0.002 0.000 0.287 1216 F C -0.050 175.684 175.800 -0.109 0.000 0.834 1216 F CA 0.446 58.360 58.000 -0.144 0.000 1.147 1216 F CB -2.753 36.196 39.000 -0.085 0.000 1.245 1216 F HN -0.097 nan 8.300 nan 0.000 0.509 1217 T N 1.458 116.013 114.554 0.003 0.000 2.779 1217 T HA 0.461 4.809 4.350 -0.002 0.000 0.296 1217 T C 0.548 175.199 174.700 -0.081 0.000 0.938 1217 T CA -0.373 61.720 62.100 -0.012 0.000 1.119 1217 T CB 1.149 70.000 68.868 -0.027 0.000 0.891 1217 T HN 0.052 nan 8.240 nan 0.000 0.526 1218 V N 5.389 125.265 119.914 -0.063 0.000 2.498 1218 V HA 0.336 4.455 4.120 -0.002 0.000 0.279 1218 V C 0.309 176.373 176.094 -0.050 0.000 1.048 1218 V CA -0.376 61.857 62.300 -0.112 0.000 0.967 1218 V CB 0.875 32.636 31.823 -0.103 0.000 0.988 1218 V HN 0.749 nan 8.190 nan 0.000 0.473 1219 K N 3.384 123.751 120.400 -0.054 0.000 2.397 1219 K HA 0.546 4.865 4.320 -0.002 0.000 0.253 1219 K C -1.148 175.472 176.600 0.033 0.000 0.932 1219 K CA -0.839 55.449 56.287 0.002 0.000 0.795 1219 K CB 2.414 34.918 32.500 0.005 0.000 1.159 1219 K HN 0.409 nan 8.250 nan 0.000 0.424 1220 V N 2.969 122.919 119.914 0.060 0.000 2.493 1220 V HA 0.139 4.258 4.120 -0.002 0.000 0.292 1220 V C 0.420 176.694 176.094 0.301 0.000 1.016 1220 V CA 0.442 62.803 62.300 0.102 0.000 1.097 1220 V CB 0.262 32.090 31.823 0.009 0.000 0.947 1220 V HN 0.986 nan 8.190 nan 0.000 0.479 1221 A N 3.758 126.779 122.820 0.334 0.000 3.458 1221 A HA 0.690 5.008 4.320 -0.002 0.000 0.205 1221 A C 0.457 178.378 177.584 0.561 0.000 1.060 1221 A CA 0.095 52.368 52.037 0.392 0.000 0.829 1221 A CB 0.139 19.207 19.000 0.114 0.000 1.419 1221 A HN 0.928 nan 8.150 nan 0.000 0.644 1222 D N -1.901 118.684 120.400 0.308 0.000 2.697 1222 D HA -0.146 4.493 4.640 -0.002 0.000 0.235 1222 D C -0.429 176.073 176.300 0.337 0.000 1.167 1222 D CA 1.601 55.816 54.000 0.357 0.000 0.656 1222 D CB -1.702 39.354 40.800 0.426 0.000 1.025 1222 D HN 1.200 nan 8.370 nan 0.000 0.419 1223 F N -2.418 117.593 119.950 0.101 0.000 2.643 1223 F HA 0.736 5.262 4.527 -0.002 0.000 0.314 1223 F C 1.227 177.039 175.800 0.020 0.000 1.096 1223 F CA 0.028 58.047 58.000 0.032 0.000 0.953 1223 F CB 1.088 40.141 39.000 0.087 0.000 1.345 1223 F HN 0.223 nan 8.300 nan 0.000 0.468 1224 G N 1.407 110.285 108.800 0.131 0.000 2.596 1224 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.304 1224 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.304 1224 G C 0.495 175.305 174.900 -0.150 0.000 1.189 1224 G CA 0.468 45.521 45.100 -0.078 0.000 0.986 1224 G HN 1.015 nan 8.290 nan 0.000 0.548 1225 L N 1.460 122.528 121.223 -0.258 0.000 2.492 1225 L HA 0.319 4.658 4.340 -0.002 0.000 0.223 1225 L C 3.122 179.935 176.870 -0.096 0.000 1.132 1225 L CA 1.223 55.931 54.840 -0.220 0.000 0.850 1225 L CB -0.372 41.488 42.059 -0.332 0.000 0.966 1225 L HN 0.671 nan 8.230 nan 0.000 0.454 1226 A N 0.172 122.913 122.820 -0.132 0.000 2.169 1226 A HA -0.045 4.274 4.320 -0.002 0.000 0.212 1226 A C 1.348 179.024 177.584 0.153 0.000 1.153 1226 A CA -0.152 51.882 52.037 -0.006 0.000 0.756 1226 A CB -0.292 18.633 19.000 -0.125 0.000 0.813 1226 A HN 0.319 nan 8.150 nan 0.000 0.471 1227 R N 0.764 121.324 120.500 0.099 0.000 2.484 1227 R HA 0.244 4.583 4.340 -0.002 0.000 0.293 1227 R C -1.065 175.338 176.300 0.172 0.000 1.023 1227 R CA 0.452 56.646 56.100 0.157 0.000 1.037 1227 R CB 0.152 30.520 30.300 0.114 0.000 0.951 1227 R HN 0.299 nan 8.270 nan 0.000 0.418 1228 D N 2.944 123.323 120.400 -0.035 0.000 2.713 1228 D HA 0.183 4.822 4.640 -0.002 0.000 0.306 1228 D C -1.212 174.727 176.300 -0.603 0.000 1.299 1228 D CA -0.581 53.151 54.000 -0.447 0.000 0.823 1228 D CB 1.269 41.525 40.800 -0.908 0.000 1.353 1228 D HN 0.519 nan 8.370 nan 0.000 0.447 1229 M N 2.318 121.440 119.600 -0.797 0.000 2.111 1229 M HA 0.241 4.719 4.480 -0.002 0.000 0.351 1229 M C -0.254 175.746 176.300 -0.499 0.000 1.214 1229 M CA -0.356 54.497 55.300 -0.745 0.000 1.120 1229 M CB 0.911 32.917 32.600 -0.990 0.000 1.443 1229 M HN 0.367 nan 8.290 nan 0.000 0.429 1230 Y N -0.453 119.798 120.300 -0.082 0.000 2.510 1230 Y HA 0.093 4.641 4.550 -0.002 0.000 0.273 1230 Y C 0.801 176.726 175.900 0.043 0.000 1.119 1230 Y CA 0.255 58.346 58.100 -0.015 0.000 1.286 1230 Y CB 0.466 38.929 38.460 0.006 0.000 1.061 1230 Y HN 0.477 nan 8.280 nan 0.000 0.542 1231 D N -0.299 120.248 120.400 0.245 0.000 2.346 1231 D HA 0.176 4.814 4.640 -0.002 0.000 0.255 1231 D C 0.193 176.669 176.300 0.293 0.000 1.276 1231 D CA -0.162 53.990 54.000 0.254 0.000 0.941 1231 D CB 0.784 41.779 40.800 0.325 0.000 1.199 1231 D HN 0.061 nan 8.370 nan 0.000 0.537 1232 K N 1.239 121.719 120.400 0.133 0.000 2.280 1232 K HA -0.134 4.185 4.320 -0.002 0.000 0.202 1232 K C 1.550 178.233 176.600 0.140 0.000 1.047 1232 K CA 0.628 56.981 56.287 0.110 0.000 0.942 1232 K CB 0.411 32.909 32.500 -0.003 0.000 0.739 1232 K HN 0.451 nan 8.250 nan 0.000 0.457 1233 E N 0.276 120.472 120.200 -0.007 0.000 2.171 1233 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 1233 E C 0.434 176.839 176.600 -0.324 0.000 0.997 1233 E CA 1.202 57.452 56.400 -0.250 0.000 0.810 1233 E CB 0.085 29.478 29.700 -0.513 0.000 0.738 1233 E HN 0.406 nan 8.360 nan 0.000 0.467 1234 Y N -1.271 119.079 120.300 0.084 0.000 2.583 1234 Y HA 0.174 4.723 4.550 -0.002 0.000 0.294 1234 Y C -0.735 174.944 175.900 -0.368 0.000 1.170 1234 Y CA -0.069 57.975 58.100 -0.092 0.000 1.265 1234 Y CB 0.175 38.541 38.460 -0.157 0.000 1.119 1234 Y HN -0.049 nan 8.280 nan 0.000 0.522 1235 Y N -0.962 119.388 120.300 0.083 0.000 2.338 1235 Y HA 0.522 5.071 4.550 -0.002 0.000 0.333 1235 Y C 0.135 176.053 175.900 0.030 0.000 0.968 1235 Y CA -1.023 57.104 58.100 0.045 0.000 1.123 1235 Y CB 1.644 40.099 38.460 -0.008 0.000 1.165 1235 Y HN -0.230 nan 8.280 nan 0.000 0.452 1236 S N 1.796 117.584 115.700 0.147 0.000 2.501 1236 S HA 0.304 4.773 4.470 -0.002 0.000 0.301 1236 S C 0.826 175.626 174.600 0.333 0.000 1.096 1236 S CA -0.759 57.545 58.200 0.172 0.000 1.063 1236 S CB 1.889 65.109 63.200 0.033 0.000 1.042 1236 S HN 0.540 nan 8.310 nan 0.000 0.494 1237 V N 1.954 122.059 119.914 0.318 0.000 2.237 1237 V HA -0.085 4.034 4.120 -0.002 0.000 0.245 1237 V C 0.855 177.173 176.094 0.373 0.000 1.046 1237 V CA 2.406 64.866 62.300 0.266 0.000 1.007 1237 V CB -1.198 30.717 31.823 0.154 0.000 0.638 1237 V HN 1.104 nan 8.190 nan 0.000 0.445 1245 L N 3.146 124.546 121.223 0.294 0.000 2.325 1245 L HA 0.554 4.893 4.340 -0.002 0.000 0.278 1245 L C -1.921 175.042 176.870 0.155 0.000 1.023 1245 L CA -2.124 52.883 54.840 0.278 0.000 0.811 1245 L CB 1.180 43.405 42.059 0.277 0.000 1.249 1245 L HN 0.308 nan 8.230 nan 0.000 0.431 1246 P HA 0.016 nan 4.420 nan 0.000 0.220 1246 P C 1.080 178.458 177.300 0.130 0.000 1.806 1246 P CA -0.234 62.810 63.100 -0.092 0.000 0.976 1246 P CB 0.166 31.766 31.700 -0.167 0.000 1.952 1247 V N 0.473 120.380 119.914 -0.011 0.000 2.370 1247 V HA -0.285 3.834 4.120 -0.002 0.000 0.252 1247 V C 1.871 177.935 176.094 -0.050 0.000 1.068 1247 V CA 1.577 63.801 62.300 -0.126 0.000 1.061 1247 V CB -1.489 30.050 31.823 -0.473 0.000 0.656 1247 V HN 0.164 nan 8.190 nan 0.000 0.455 1248 K N -1.197 119.238 120.400 0.057 0.000 2.504 1248 K HA 0.014 4.332 4.320 -0.002 0.000 0.195 1248 K C 1.596 178.131 176.600 -0.110 0.000 1.036 1248 K CA 1.111 57.352 56.287 -0.077 0.000 0.984 1248 K CB -0.122 32.301 32.500 -0.129 0.000 0.788 1248 K HN 0.697 nan 8.250 nan 0.000 0.488 1249 W N 0.228 121.579 121.300 0.085 0.000 3.127 1249 W HA 0.256 4.915 4.660 -0.002 0.000 0.344 1249 W C 0.159 176.816 176.519 0.230 0.000 1.151 1249 W CA -0.448 57.017 57.345 0.201 0.000 1.765 1249 W CB 0.287 29.835 29.460 0.148 0.000 1.085 1249 W HN -0.016 nan 8.180 nan 0.000 0.596 1250 M N 0.489 120.216 119.600 0.213 0.000 2.274 1250 M HA 0.400 4.879 4.480 -0.002 0.000 0.344 1250 M C 0.616 176.547 176.300 -0.615 0.000 1.161 1250 M CA -0.235 55.054 55.300 -0.018 0.000 1.126 1250 M CB 1.312 33.910 32.600 -0.004 0.000 1.522 1250 M HN -0.256 nan 8.290 nan 0.000 0.461 1251 A N 2.702 125.062 122.820 -0.766 0.000 2.445 1251 A HA 0.230 4.549 4.320 -0.002 0.000 0.242 1251 A C 1.073 178.081 177.584 -0.961 0.000 1.075 1251 A CA -0.368 50.841 52.037 -1.379 0.000 0.777 1251 A CB 0.153 18.836 19.000 -0.527 0.000 1.013 1251 A HN 1.064 nan 8.150 nan 0.000 0.493 1252 L N 0.674 121.249 121.223 -1.079 0.000 2.021 1252 L HA -0.252 4.087 4.340 -0.002 0.000 0.215 1252 L C 2.852 179.539 176.870 -0.305 0.000 1.074 1252 L CA 2.179 56.715 54.840 -0.507 0.000 0.760 1252 L CB -0.355 41.522 42.059 -0.302 0.000 0.889 1252 L HN 1.005 nan 8.230 nan 0.000 0.433 1253 E N -0.814 119.228 120.200 -0.263 0.000 2.204 1253 E HA -0.157 4.191 4.350 -0.002 0.000 0.194 1253 E C 1.961 178.427 176.600 -0.223 0.000 0.989 1253 E CA 1.547 57.840 56.400 -0.178 0.000 0.824 1253 E CB -0.285 29.345 29.700 -0.116 0.000 0.756 1253 E HN 0.386 nan 8.360 nan 0.000 0.477 1254 S N 1.031 116.540 115.700 -0.319 0.000 2.387 1254 S HA 0.070 4.539 4.470 -0.002 0.000 0.226 1254 S C 2.102 176.499 174.600 -0.338 0.000 1.026 1254 S CA 0.596 58.525 58.200 -0.452 0.000 0.972 1254 S CB -0.197 62.621 63.200 -0.635 0.000 0.814 1254 S HN 0.196 nan 8.310 nan 0.000 0.477 1255 L N 1.046 122.129 121.223 -0.233 0.000 2.131 1255 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 1255 L C 2.545 179.410 176.870 -0.010 0.000 1.092 1255 L CA 1.143 55.939 54.840 -0.073 0.000 0.759 1255 L CB -0.359 41.651 42.059 -0.082 0.000 0.903 1255 L HN 0.315 nan 8.230 nan 0.000 0.435 1256 Q N -1.139 118.615 119.800 -0.076 0.000 2.204 1256 Q HA -0.088 4.251 4.340 -0.002 0.000 0.198 1256 Q C 2.085 178.055 176.000 -0.051 0.000 0.946 1256 Q CA 1.794 57.571 55.803 -0.044 0.000 0.859 1256 Q CB 0.248 28.951 28.738 -0.059 0.000 0.946 1256 Q HN 0.575 nan 8.270 nan 0.000 0.474 1257 T N -4.391 110.101 114.554 -0.104 0.000 2.969 1257 T HA 0.137 4.485 4.350 -0.002 0.000 0.250 1257 T C 0.598 175.216 174.700 -0.135 0.000 1.021 1257 T CA -0.008 62.032 62.100 -0.101 0.000 1.003 1257 T CB 0.389 69.197 68.868 -0.101 0.000 1.040 1257 T HN 0.161 nan 8.240 nan 0.000 0.492 1258 Q N -0.037 119.631 119.800 -0.220 0.000 2.460 1258 Q HA -0.187 4.152 4.340 -0.002 0.000 0.248 1258 Q C -0.117 175.704 176.000 -0.298 0.000 0.847 1258 Q CA 1.021 56.658 55.803 -0.275 0.000 1.214 1258 Q CB -1.372 27.287 28.738 -0.131 0.000 1.523 1258 Q HN 0.714 nan 8.270 nan 0.000 0.602 1259 K N 0.433 120.645 120.400 -0.314 0.000 2.201 1259 K HA 0.493 4.811 4.320 -0.002 0.000 0.278 1259 K C -1.046 175.340 176.600 -0.355 0.000 1.027 1259 K CA -0.208 55.964 56.287 -0.192 0.000 0.909 1259 K CB 0.617 33.061 32.500 -0.093 0.000 1.062 1259 K HN -0.033 nan 8.250 nan 0.000 0.465 1260 F N 2.542 122.491 119.950 -0.001 0.000 2.458 1260 F HA 0.380 4.905 4.527 -0.002 0.000 0.336 1260 F C 0.514 176.320 175.800 0.010 0.000 1.114 1260 F CA -0.409 57.599 58.000 0.012 0.000 0.987 1260 F CB 2.140 41.151 39.000 0.018 0.000 1.130 1260 F HN 0.662 nan 8.300 nan 0.000 0.458 1261 T N -2.331 112.335 114.554 0.186 0.000 2.864 1261 T HA 0.293 4.642 4.350 -0.002 0.000 0.289 1261 T C 0.742 175.532 174.700 0.150 0.000 1.082 1261 T CA -0.600 61.574 62.100 0.123 0.000 1.009 1261 T CB 1.445 70.355 68.868 0.071 0.000 1.234 1261 T HN 0.412 nan 8.240 nan 0.000 0.526 1262 T N 0.820 115.446 114.554 0.121 0.000 2.788 1262 T HA -0.056 4.293 4.350 -0.002 0.000 0.268 1262 T C 1.801 176.582 174.700 0.136 0.000 1.044 1262 T CA 0.992 63.191 62.100 0.166 0.000 1.139 1262 T CB -0.274 68.678 68.868 0.141 0.000 0.867 1262 T HN 0.460 nan 8.240 nan 0.000 0.454 1263 K N 1.584 122.031 120.400 0.080 0.000 2.211 1263 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 1263 K C 2.674 179.368 176.600 0.156 0.000 1.050 1263 K CA 1.220 57.543 56.287 0.060 0.000 0.945 1263 K CB -0.565 31.961 32.500 0.043 0.000 0.732 1263 K HN 0.552 nan 8.250 nan 0.000 0.451 1264 S N 0.699 116.509 115.700 0.184 0.000 2.436 1264 S HA -0.069 4.400 4.470 -0.002 0.000 0.228 1264 S C 1.416 176.237 174.600 0.368 0.000 1.014 1264 S CA 0.695 59.043 58.200 0.247 0.000 0.950 1264 S CB -0.002 63.285 63.200 0.144 0.000 0.784 1264 S HN 0.088 nan 8.310 nan 0.000 0.504 1265 D N 1.845 122.459 120.400 0.357 0.000 2.144 1265 D HA -0.028 4.611 4.640 -0.002 0.000 0.199 1265 D C 2.063 178.677 176.300 0.523 0.000 0.984 1265 D CA 0.903 55.174 54.000 0.452 0.000 0.834 1265 D CB -0.465 40.627 40.800 0.486 0.000 0.955 1265 D HN 0.323 nan 8.370 nan 0.000 0.465 1266 V N 0.801 120.870 119.914 0.257 0.000 2.343 1266 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 1266 V C 2.182 178.465 176.094 0.316 0.000 1.051 1266 V CA 1.226 63.543 62.300 0.028 0.000 1.036 1266 V CB -0.447 31.203 31.823 -0.289 0.000 0.654 1266 V HN 0.385 nan 8.190 nan 0.000 0.451 1267 W N 1.224 122.661 121.300 0.229 0.000 2.335 1267 W HA -0.216 4.443 4.660 -0.002 0.000 0.311 1267 W C 2.545 179.348 176.519 0.472 0.000 1.213 1267 W CA 2.233 59.803 57.345 0.376 0.000 1.274 1267 W CB -0.619 29.037 29.460 0.328 0.000 1.148 1267 W HN 0.336 nan 8.180 nan 0.000 0.498 1268 S N 0.553 116.725 115.700 0.787 0.000 2.382 1268 S HA -0.225 4.244 4.470 -0.002 0.000 0.228 1268 S C 1.556 176.524 174.600 0.613 0.000 1.027 1268 S CA 1.507 60.135 58.200 0.714 0.000 0.991 1268 S CB -1.032 62.526 63.200 0.597 0.000 0.823 1268 S HN 0.312 nan 8.310 nan 0.000 0.469 1269 F N 2.737 122.934 119.950 0.411 0.000 2.134 1269 F HA -0.009 4.517 4.527 -0.002 0.000 0.299 1269 F C 2.251 178.186 175.800 0.226 0.000 1.097 1269 F CA 1.159 59.355 58.000 0.327 0.000 1.264 1269 F CB -1.010 38.237 39.000 0.412 0.000 1.001 1269 F HN 0.207 nan 8.300 nan 0.000 0.479 1270 G N 0.009 108.829 108.800 0.032 0.000 2.440 1270 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.218 1270 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.218 1270 G C 1.740 176.727 174.900 0.146 0.000 1.154 1270 G CA 1.297 46.213 45.100 -0.306 0.000 0.767 1270 G HN 0.349 nan 8.290 nan 0.000 0.552 1271 V N 0.801 121.007 119.914 0.486 0.000 2.358 1271 V HA -0.111 4.008 4.120 -0.002 0.000 0.246 1271 V C 2.674 178.955 176.094 0.311 0.000 1.047 1271 V CA 1.556 64.073 62.300 0.361 0.000 1.035 1271 V CB -0.472 31.373 31.823 0.036 0.000 0.658 1271 V HN 0.397 nan 8.190 nan 0.000 0.452 1272 L N -0.594 120.804 121.223 0.292 0.000 2.042 1272 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 1272 L C 2.337 179.240 176.870 0.054 0.000 1.076 1272 L CA 1.707 56.680 54.840 0.222 0.000 0.749 1272 L CB -0.191 41.983 42.059 0.191 0.000 0.893 1272 L HN 0.246 nan 8.230 nan 0.000 0.432 1273 L N -1.698 119.433 121.223 -0.154 0.000 2.046 1273 L HA -0.269 4.070 4.340 -0.002 0.000 0.208 1273 L C 2.353 179.249 176.870 0.044 0.000 1.077 1273 L CA 1.842 56.586 54.840 -0.160 0.000 0.747 1273 L CB -0.724 41.134 42.059 -0.334 0.000 0.896 1273 L HN 0.509 nan 8.230 nan 0.000 0.432 1274 W N 1.370 122.665 121.300 -0.008 0.000 2.358 1274 W HA -0.198 4.461 4.660 -0.002 0.000 0.303 1274 W C 2.423 178.953 176.519 0.018 0.000 1.208 1274 W CA 1.666 59.043 57.345 0.054 0.000 1.274 1274 W CB 0.035 29.576 29.460 0.136 0.000 1.138 1274 W HN 0.103 nan 8.180 nan 0.000 0.515 1275 E N 0.158 120.526 120.200 0.279 0.000 2.058 1275 E HA -0.273 4.075 4.350 -0.002 0.000 0.194 1275 E C 2.177 178.764 176.600 -0.020 0.000 0.997 1275 E CA 1.841 58.324 56.400 0.138 0.000 0.801 1275 E CB -0.737 29.119 29.700 0.260 0.000 0.746 1275 E HN 0.351 nan 8.360 nan 0.000 0.450 1276 L N 0.277 121.510 121.223 0.018 0.000 2.042 1276 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 1276 L C 2.437 179.262 176.870 -0.075 0.000 1.076 1276 L CA 0.805 55.655 54.840 0.016 0.000 0.749 1276 L CB -0.265 41.829 42.059 0.058 0.000 0.893 1276 L HN 0.231 nan 8.230 nan 0.000 0.432 1277 M N -0.936 118.576 119.600 -0.147 0.000 2.492 1277 M HA -0.033 4.446 4.480 -0.002 0.000 0.262 1277 M C 2.049 178.180 176.300 -0.281 0.000 1.090 1277 M CA 1.293 56.482 55.300 -0.185 0.000 1.110 1277 M CB -1.372 31.138 32.600 -0.150 0.000 1.407 1277 M HN 0.356 nan 8.290 nan 0.000 0.470 1278 T N -3.205 111.093 114.554 -0.427 0.000 3.122 1278 T HA 0.249 4.598 4.350 -0.002 0.000 0.250 1278 T C 0.706 175.249 174.700 -0.260 0.000 1.067 1278 T CA -0.362 61.470 62.100 -0.448 0.000 0.966 1278 T CB -0.154 68.221 68.868 -0.823 0.000 1.002 1278 T HN 0.393 nan 8.240 nan 0.000 0.542 1279 R N 0.904 121.295 120.500 -0.182 0.000 3.322 1279 R HA -0.154 4.185 4.340 -0.002 0.000 0.253 1279 R C 0.984 177.251 176.300 -0.055 0.000 0.987 1279 R CA 0.492 56.535 56.100 -0.094 0.000 0.666 1279 R CB -2.193 28.043 30.300 -0.107 0.000 1.072 1279 R HN 0.948 nan 8.270 nan 0.000 0.447 1280 G N -1.769 107.007 108.800 -0.040 0.000 2.165 1280 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.226 1280 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.226 1280 G C 0.179 175.108 174.900 0.048 0.000 1.035 1280 G CA 0.022 45.141 45.100 0.032 0.000 0.744 1280 G HN 0.820 nan 8.290 nan 0.000 0.501 1281 A N 0.635 123.451 122.820 -0.008 0.000 2.407 1281 A HA 0.714 5.033 4.320 -0.002 0.000 0.248 1281 A C -1.162 176.571 177.584 0.248 0.000 1.082 1281 A CA -0.801 51.281 52.037 0.075 0.000 0.785 1281 A CB 0.380 19.366 19.000 -0.023 0.000 1.020 1281 A HN 0.309 nan 8.150 nan 0.000 0.489 1282 P HA 0.225 nan 4.420 nan 0.000 0.276 1282 P C -2.702 174.666 177.300 0.113 0.000 1.243 1282 P CA -1.082 62.142 63.100 0.207 0.000 0.768 1282 P CB 0.277 32.138 31.700 0.269 0.000 0.856 1283 P HA 0.053 nan 4.420 nan 0.000 0.275 1283 P C -0.572 176.431 177.300 -0.494 0.000 1.227 1283 P CA -0.099 62.550 63.100 -0.752 0.000 0.781 1283 P CB 0.036 31.067 31.700 -1.115 0.000 0.906 1284 Y N 0.957 120.970 120.300 -0.478 0.000 3.001 1284 Y HA -0.174 4.375 4.550 -0.002 0.000 0.187 1284 Y C -1.058 174.682 175.900 -0.267 0.000 1.462 1284 Y CA -0.115 57.725 58.100 -0.434 0.000 0.936 1284 Y CB -2.619 35.499 38.460 -0.569 0.000 1.337 1284 Y HN 0.442 nan 8.280 nan 0.000 0.428 1285 P HA -0.134 nan 4.420 nan 0.000 0.217 1285 P C 0.797 178.090 177.300 -0.011 0.000 1.151 1285 P CA 1.647 64.755 63.100 0.013 0.000 0.828 1285 P CB 0.341 32.068 31.700 0.045 0.000 0.788 1286 D N -0.315 120.063 120.400 -0.037 0.000 2.319 1286 D HA 0.089 4.728 4.640 -0.002 0.000 0.230 1286 D C 0.256 176.507 176.300 -0.081 0.000 1.094 1286 D CA 0.206 54.187 54.000 -0.031 0.000 0.856 1286 D CB 0.338 41.142 40.800 0.006 0.000 0.915 1286 D HN 0.076 nan 8.370 nan 0.000 0.517 1287 V N 1.209 121.028 119.914 -0.158 0.000 2.483 1287 V HA 0.229 4.347 4.120 -0.002 0.000 0.295 1287 V C 0.162 176.186 176.094 -0.116 0.000 1.035 1287 V CA -0.924 61.250 62.300 -0.210 0.000 0.896 1287 V CB 1.809 33.353 31.823 -0.465 0.000 0.986 1287 V HN -0.109 nan 8.190 nan 0.000 0.447 1288 N N 3.494 122.149 118.700 -0.075 0.000 2.462 1288 N HA 0.433 5.172 4.740 -0.002 0.000 0.242 1288 N C 0.722 176.211 175.510 -0.036 0.000 1.010 1288 N CA 0.731 53.759 53.050 -0.036 0.000 0.939 1288 N CB 1.067 39.551 38.487 -0.004 0.000 1.127 1288 N HN 1.088 nan 8.380 nan 0.000 0.509 1289 T N -0.310 114.210 114.554 -0.057 0.000 13.588 1289 T HA -0.394 3.955 4.350 -0.002 0.000 0.411 1289 T C 1.135 175.736 174.700 -0.164 0.000 1.448 1289 T CA 1.240 63.279 62.100 -0.101 0.000 2.302 1289 T CB -1.281 67.594 68.868 0.011 0.000 2.729 1289 T HN 0.272 nan 8.240 nan 0.000 0.423 1290 F N 2.717 122.651 119.950 -0.026 0.000 2.699 1290 F HA 0.237 4.763 4.527 -0.002 0.000 0.298 1290 F C 2.290 178.058 175.800 -0.052 0.000 1.154 1290 F CA 0.918 58.898 58.000 -0.033 0.000 1.457 1290 F CB -0.463 38.525 39.000 -0.021 0.000 1.106 1290 F HN 0.516 nan 8.300 nan 0.000 0.585 1291 D N -0.018 120.428 120.400 0.076 0.000 2.378 1291 D HA -0.112 4.527 4.640 -0.002 0.000 0.227 1291 D C 2.101 178.389 176.300 -0.020 0.000 1.012 1291 D CA 0.356 54.375 54.000 0.032 0.000 0.905 1291 D CB -0.188 40.624 40.800 0.020 0.000 0.895 1291 D HN 0.218 nan 8.370 nan 0.000 0.532 1292 I N -0.302 120.207 120.570 -0.100 0.000 2.315 1292 I HA -0.188 3.980 4.170 -0.002 0.000 0.248 1292 I C 1.952 178.002 176.117 -0.113 0.000 1.117 1292 I CA 1.356 62.527 61.300 -0.216 0.000 1.404 1292 I CB -0.448 37.315 38.000 -0.396 0.000 1.071 1292 I HN -0.076 nan 8.210 nan 0.000 0.419 1293 T N -0.222 114.298 114.554 -0.057 0.000 2.746 1293 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 1293 T C 2.034 176.730 174.700 -0.007 0.000 1.039 1293 T CA 1.741 63.821 62.100 -0.034 0.000 1.142 1293 T CB -0.382 68.486 68.868 -0.001 0.000 0.866 1293 T HN 0.191 nan 8.240 nan 0.000 0.444 1294 V N 0.354 120.278 119.914 0.017 0.000 2.307 1294 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 1294 V C 1.984 178.098 176.094 0.034 0.000 1.045 1294 V CA 1.586 63.899 62.300 0.023 0.000 1.024 1294 V CB -0.736 31.105 31.823 0.030 0.000 0.651 1294 V HN 0.490 nan 8.190 nan 0.000 0.449 1295 Y N 0.481 120.730 120.300 -0.085 0.000 2.128 1295 Y HA -0.262 4.286 4.550 -0.002 0.000 0.284 1295 Y C 2.238 178.086 175.900 -0.088 0.000 1.154 1295 Y CA 1.866 59.910 58.100 -0.093 0.000 1.149 1295 Y CB -0.205 38.168 38.460 -0.145 0.000 0.976 1295 Y HN 0.134 nan 8.280 nan 0.000 0.505 1296 L N -0.572 120.673 121.223 0.035 0.000 2.056 1296 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 1296 L C 2.247 179.095 176.870 -0.036 0.000 1.078 1296 L CA 1.081 55.917 54.840 -0.006 0.000 0.749 1296 L CB -0.529 41.548 42.059 0.031 0.000 0.901 1296 L HN 0.264 nan 8.230 nan 0.000 0.433 1297 L N -0.632 120.573 121.223 -0.030 0.000 2.551 1297 L HA -0.141 4.198 4.340 -0.002 0.000 0.228 1297 L C 2.245 179.086 176.870 -0.049 0.000 1.153 1297 L CA 0.514 55.337 54.840 -0.027 0.000 0.851 1297 L CB -0.348 41.700 42.059 -0.018 0.000 0.959 1297 L HN 0.363 nan 8.230 nan 0.000 0.451 1298 Q N 0.224 119.970 119.800 -0.090 0.000 2.436 1298 Q HA 0.012 4.351 4.340 -0.002 0.000 0.209 1298 Q C 1.090 177.026 176.000 -0.108 0.000 0.965 1298 Q CA 0.660 56.398 55.803 -0.109 0.000 0.910 1298 Q CB 0.203 28.844 28.738 -0.161 0.000 0.980 1298 Q HN 0.565 nan 8.270 nan 0.000 0.491 1299 G N 1.050 109.789 108.800 -0.102 0.000 2.309 1299 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.183 1299 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.183 1299 G C -0.576 174.269 174.900 -0.093 0.000 1.063 1299 G CA -0.590 44.467 45.100 -0.071 0.000 0.768 1299 G HN 0.106 nan 8.290 nan 0.000 0.490 1300 R N -0.429 119.990 120.500 -0.135 0.000 2.740 1300 R HA 0.860 5.199 4.340 -0.002 0.000 0.282 1300 R C -0.136 176.130 176.300 -0.057 0.000 0.969 1300 R CA -0.990 55.012 56.100 -0.164 0.000 0.918 1300 R CB 1.603 31.616 30.300 -0.480 0.000 1.175 1300 R HN 0.147 nan 8.270 nan 0.000 0.464 1301 R N 1.273 121.764 120.500 -0.014 0.000 2.836 1301 R HA 0.401 4.740 4.340 -0.002 0.000 0.269 1301 R C -0.560 175.702 176.300 -0.063 0.000 1.010 1301 R CA -1.203 54.855 56.100 -0.071 0.000 0.930 1301 R CB 1.058 31.365 30.300 0.013 0.000 1.218 1301 R HN 0.439 nan 8.270 nan 0.000 0.473 1302 L N 2.193 123.180 121.223 -0.393 0.000 2.543 1302 L HA 0.058 4.397 4.340 -0.002 0.000 0.285 1302 L C 0.604 177.536 176.870 0.102 0.000 1.236 1302 L CA 0.302 54.847 54.840 -0.491 0.000 0.871 1302 L CB -0.028 41.248 42.059 -1.303 0.000 1.121 1302 L HN 0.243 nan 8.230 nan 0.000 0.501 1303 L N 2.632 123.963 121.223 0.180 0.000 2.453 1303 L HA 0.163 4.502 4.340 -0.002 0.000 0.261 1303 L C 0.551 177.561 176.870 0.233 0.000 1.179 1303 L CA -0.278 54.700 54.840 0.230 0.000 0.813 1303 L CB 0.287 42.432 42.059 0.143 0.000 1.110 1303 L HN 0.618 nan 8.230 nan 0.000 0.466 1304 Q N 2.364 121.951 119.800 -0.355 0.000 2.281 1304 Q HA 0.193 4.532 4.340 -0.002 0.000 0.267 1304 Q C -2.232 173.650 176.000 -0.196 0.000 1.053 1304 Q CA -1.533 53.884 55.803 -0.644 0.000 0.905 1304 Q CB 0.809 28.853 28.738 -1.157 0.000 1.195 1304 Q HN 0.269 nan 8.270 nan 0.000 0.398 1305 P HA -0.063 nan 4.420 nan 0.000 0.269 1305 P C 0.007 177.254 177.300 -0.089 0.000 1.215 1305 P CA 0.018 63.028 63.100 -0.151 0.000 0.780 1305 P CB 0.697 32.221 31.700 -0.293 0.000 0.898 1306 E N 1.061 121.237 120.200 -0.040 0.000 2.097 1306 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 1306 E C 0.579 177.122 176.600 -0.095 0.000 1.000 1306 E CA 1.510 57.876 56.400 -0.057 0.000 0.804 1306 E CB -0.228 29.459 29.700 -0.023 0.000 0.740 1306 E HN 0.506 nan 8.360 nan 0.000 0.454 1307 Y N -0.577 119.671 120.300 -0.087 0.000 2.466 1307 Y HA 0.123 4.672 4.550 -0.002 0.000 0.272 1307 Y C 0.768 176.640 175.900 -0.046 0.000 1.169 1307 Y CA -0.292 57.772 58.100 -0.059 0.000 1.285 1307 Y CB 0.179 38.593 38.460 -0.076 0.000 1.078 1307 Y HN 0.094 nan 8.280 nan 0.000 0.523 1308 C N 4.231 123.565 119.300 0.058 0.000 2.627 1308 C HA 0.242 4.701 4.460 -0.002 0.000 0.404 1308 C C -2.017 173.016 174.990 0.072 0.000 1.340 1308 C CA -2.187 56.857 59.018 0.043 0.000 1.758 1308 C CB -0.524 27.227 27.740 0.017 0.000 2.501 1308 C HN 0.165 nan 8.230 nan 0.000 0.588 1309 P HA 0.117 nan 4.420 nan 0.000 0.268 1309 P C 0.443 177.820 177.300 0.129 0.000 1.205 1309 P CA 0.276 63.476 63.100 0.167 0.000 0.771 1309 P CB 0.581 32.451 31.700 0.284 0.000 0.858 1310 D N 3.961 124.420 120.400 0.099 0.000 2.116 1310 D HA -0.161 4.478 4.640 -0.002 0.000 0.193 1310 D C -0.550 175.825 176.300 0.125 0.000 0.998 1310 D CA 2.022 56.088 54.000 0.110 0.000 0.836 1310 D CB -1.850 38.992 40.800 0.070 0.000 0.951 1310 D HN 0.448 nan 8.370 nan 0.000 0.449 1311 P HA -0.086 nan 4.420 nan 0.000 0.221 1311 P C 1.826 179.170 177.300 0.074 0.000 1.150 1311 P CA 0.647 63.792 63.100 0.075 0.000 0.800 1311 P CB 0.115 31.857 31.700 0.070 0.000 0.787 1312 L N -1.305 119.980 121.223 0.103 0.000 2.093 1312 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 1312 L C 2.635 179.543 176.870 0.064 0.000 1.085 1312 L CA 1.567 56.453 54.840 0.077 0.000 0.755 1312 L CB -1.510 40.601 42.059 0.088 0.000 0.904 1312 L HN -0.171 nan 8.230 nan 0.000 0.435 1313 Y N 0.626 120.914 120.300 -0.019 0.000 2.242 1313 Y HA -0.208 4.341 4.550 -0.002 0.000 0.291 1313 Y C 2.370 178.224 175.900 -0.077 0.000 1.137 1313 Y CA 1.895 59.975 58.100 -0.033 0.000 1.181 1313 Y CB -0.148 38.327 38.460 0.024 0.000 0.989 1313 Y HN 0.355 nan 8.280 nan 0.000 0.527 1314 E N -0.926 119.241 120.200 -0.054 0.000 2.118 1314 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 1314 E C 2.253 178.736 176.600 -0.195 0.000 0.992 1314 E CA 1.604 57.925 56.400 -0.133 0.000 0.804 1314 E CB -0.273 29.409 29.700 -0.031 0.000 0.741 1314 E HN 0.301 nan 8.360 nan 0.000 0.458 1315 V N 1.152 120.974 119.914 -0.153 0.000 2.295 1315 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 1315 V C 2.255 178.132 176.094 -0.362 0.000 1.049 1315 V CA 1.769 63.967 62.300 -0.170 0.000 1.024 1315 V CB -0.387 31.396 31.823 -0.067 0.000 0.648 1315 V HN 0.327 nan 8.190 nan 0.000 0.447 1316 M N -0.764 118.524 119.600 -0.520 0.000 2.080 1316 M HA -0.209 4.270 4.480 -0.002 0.000 0.260 1316 M C 2.180 177.671 176.300 -1.348 0.000 1.068 1316 M CA 1.981 56.647 55.300 -1.057 0.000 1.109 1316 M CB -0.561 31.434 32.600 -1.008 0.000 1.342 1316 M HN 0.266 nan 8.290 nan 0.000 0.405 1317 L N -0.185 120.530 121.223 -0.847 0.000 2.083 1317 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 1317 L C 2.414 179.080 176.870 -0.339 0.000 1.083 1317 L CA 1.324 55.860 54.840 -0.508 0.000 0.752 1317 L CB -0.660 41.160 42.059 -0.398 0.000 0.899 1317 L HN 0.306 nan 8.230 nan 0.000 0.433 1318 K N -0.608 119.612 120.400 -0.300 0.000 2.057 1318 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 1318 K C 2.179 178.681 176.600 -0.163 0.000 1.049 1318 K CA 1.505 57.707 56.287 -0.143 0.000 0.931 1318 K CB -0.332 32.102 32.500 -0.110 0.000 0.714 1318 K HN 0.339 nan 8.250 nan 0.000 0.440 1319 C N -0.107 118.972 119.300 -0.368 0.000 2.422 1319 C HA -0.090 4.369 4.460 -0.002 0.000 0.279 1319 C C 1.453 176.261 174.990 -0.303 0.000 1.305 1319 C CA 0.153 58.958 59.018 -0.354 0.000 1.757 1319 C CB -0.754 26.671 27.740 -0.525 0.000 1.962 1319 C HN 0.577 nan 8.230 nan 0.000 0.499 1320 W N 0.195 121.238 121.300 -0.429 0.000 3.305 1320 W HA 0.279 4.938 4.660 -0.002 0.000 0.392 1320 W C 0.947 177.306 176.519 -0.267 0.000 1.121 1320 W CA -0.751 56.079 57.345 -0.859 0.000 1.909 1320 W CB -1.667 27.075 29.460 -1.197 0.000 1.065 1320 W HN 0.437 nan 8.180 nan 0.000 0.714 1321 H N 2.774 121.873 119.070 0.048 0.000 3.064 1321 H HA -0.029 4.525 4.556 -0.002 0.000 0.329 1321 H C -1.353 174.118 175.328 0.238 0.000 1.020 1321 H CA -0.252 55.858 56.048 0.102 0.000 1.402 1321 H CB 1.281 31.073 29.762 0.050 0.000 1.379 1321 H HN -0.131 nan 8.280 nan 0.000 0.594 1322 P HA -0.073 nan 4.420 nan 0.000 0.220 1322 P C -0.247 177.251 177.300 0.330 0.000 1.148 1322 P CA 1.476 64.762 63.100 0.309 0.000 0.803 1322 P CB 0.291 32.078 31.700 0.144 0.000 0.782 1323 K N -0.178 120.514 120.400 0.487 0.000 2.264 1323 K HA 0.427 4.746 4.320 -0.002 0.000 0.277 1323 K C 1.134 177.796 176.600 0.103 0.000 1.067 1323 K CA -0.299 56.116 56.287 0.213 0.000 0.900 1323 K CB 1.089 33.654 32.500 0.110 0.000 1.124 1323 K HN -0.126 nan 8.250 nan 0.000 0.469 1324 A N 3.728 126.606 122.820 0.097 0.000 1.927 1324 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 1324 A C 1.909 179.492 177.584 -0.002 0.000 1.185 1324 A CA 1.888 53.970 52.037 0.075 0.000 0.639 1324 A CB -0.329 18.705 19.000 0.057 0.000 0.820 1324 A HN 0.879 nan 8.150 nan 0.000 0.451 1325 E N -0.760 119.419 120.200 -0.035 0.000 2.338 1325 E HA -0.149 4.200 4.350 -0.002 0.000 0.197 1325 E C 1.407 177.931 176.600 -0.127 0.000 1.007 1325 E CA 1.048 57.410 56.400 -0.064 0.000 0.849 1325 E CB -0.365 29.307 29.700 -0.047 0.000 0.774 1325 E HN 0.547 nan 8.360 nan 0.000 0.506 1326 M N 0.864 120.322 119.600 -0.237 0.000 2.509 1326 M HA 0.171 4.650 4.480 -0.002 0.000 0.250 1326 M C 0.689 176.802 176.300 -0.312 0.000 1.132 1326 M CA 0.138 55.194 55.300 -0.406 0.000 1.080 1326 M CB -0.163 31.866 32.600 -0.951 0.000 1.408 1326 M HN -0.052 nan 8.290 nan 0.000 0.484 1327 R N 1.283 121.682 120.500 -0.167 0.000 2.694 1327 R HA 0.161 4.500 4.340 -0.002 0.000 0.268 1327 R C -2.246 173.986 176.300 -0.113 0.000 1.061 1327 R CA -1.337 54.717 56.100 -0.078 0.000 1.133 1327 R CB -0.425 29.873 30.300 -0.004 0.000 1.020 1327 R HN -0.011 nan 8.270 nan 0.000 0.475 1328 P HA 0.000 nan 4.420 nan 0.000 0.275 1328 P C -0.465 176.713 177.300 -0.202 0.000 1.228 1328 P CA -0.303 62.718 63.100 -0.130 0.000 0.786 1328 P CB 0.893 32.528 31.700 -0.108 0.000 0.927 1329 S N 1.296 116.899 115.700 -0.161 0.000 2.596 1329 S HA 0.129 4.598 4.470 -0.002 0.000 0.260 1329 S C 0.856 175.322 174.600 -0.224 0.000 1.336 1329 S CA -0.074 58.019 58.200 -0.180 0.000 0.993 1329 S CB -0.242 62.913 63.200 -0.074 0.000 0.923 1329 S HN 0.203 nan 8.310 nan 0.000 0.567 1330 F N 0.658 120.548 119.950 -0.100 0.000 2.234 1330 F HA 0.013 4.539 4.527 -0.002 0.000 0.299 1330 F C 2.997 178.715 175.800 -0.136 0.000 1.087 1330 F CA 1.247 59.145 58.000 -0.169 0.000 1.340 1330 F CB -0.961 37.917 39.000 -0.204 0.000 1.031 1330 F HN 0.710 nan 8.300 nan 0.000 0.500 1331 S N -0.293 115.449 115.700 0.070 0.000 2.370 1331 S HA -0.263 4.206 4.470 -0.002 0.000 0.226 1331 S C 2.195 176.802 174.600 0.011 0.000 1.033 1331 S CA 1.726 59.943 58.200 0.027 0.000 1.011 1331 S CB -0.365 62.843 63.200 0.014 0.000 0.852 1331 S HN 0.542 nan 8.310 nan 0.000 0.457 1332 E N 0.095 120.290 120.200 -0.009 0.000 2.106 1332 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 1332 E C 2.089 178.690 176.600 0.001 0.000 0.984 1332 E CA 1.016 57.409 56.400 -0.012 0.000 0.806 1332 E CB -0.162 29.518 29.700 -0.033 0.000 0.750 1332 E HN 0.545 nan 8.360 nan 0.000 0.458 1333 L N 0.206 121.426 121.223 -0.006 0.000 2.046 1333 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 1333 L C 2.530 179.435 176.870 0.058 0.000 1.077 1333 L CA 0.701 55.563 54.840 0.037 0.000 0.747 1333 L CB -0.376 41.689 42.059 0.010 0.000 0.896 1333 L HN 0.084 nan 8.230 nan 0.000 0.432 1334 V N -0.903 119.029 119.914 0.030 0.000 2.287 1334 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 1334 V C 2.713 178.830 176.094 0.037 0.000 1.053 1334 V CA 2.128 64.444 62.300 0.026 0.000 1.027 1334 V CB -0.487 31.341 31.823 0.009 0.000 0.646 1334 V HN 0.493 nan 8.190 nan 0.000 0.447 1335 S N -0.414 115.306 115.700 0.034 0.000 2.348 1335 S HA -0.214 4.255 4.470 -0.002 0.000 0.221 1335 S C 2.195 176.826 174.600 0.052 0.000 1.033 1335 S CA 1.670 59.893 58.200 0.038 0.000 1.010 1335 S CB -0.242 62.974 63.200 0.027 0.000 0.891 1335 S HN 0.549 nan 8.310 nan 0.000 0.442 1336 R N 0.165 120.695 120.500 0.051 0.000 2.091 1336 R HA 0.008 4.346 4.340 -0.002 0.000 0.238 1336 R C 2.327 178.681 176.300 0.091 0.000 1.136 1336 R CA 1.826 57.963 56.100 0.061 0.000 0.959 1336 R CB -0.494 29.834 30.300 0.047 0.000 0.856 1336 R HN 0.485 nan 8.270 nan 0.000 0.437 1337 I N 0.613 121.246 120.570 0.105 0.000 2.353 1337 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 1337 I C 2.571 178.779 176.117 0.151 0.000 1.119 1337 I CA 1.143 62.524 61.300 0.134 0.000 1.417 1337 I CB -0.301 37.792 38.000 0.155 0.000 1.078 1337 I HN 0.225 nan 8.210 nan 0.000 0.421 1338 S N 1.565 117.331 115.700 0.111 0.000 2.383 1338 S HA -0.199 4.270 4.470 -0.002 0.000 0.229 1338 S C 2.255 176.976 174.600 0.202 0.000 1.030 1338 S CA 1.005 59.284 58.200 0.131 0.000 1.002 1338 S CB -0.598 62.646 63.200 0.073 0.000 0.829 1338 S HN 0.394 nan 8.310 nan 0.000 0.467 1339 A N 2.119 125.027 122.820 0.146 0.000 1.877 1339 A HA 0.064 4.383 4.320 -0.002 0.000 0.216 1339 A C 2.266 179.945 177.584 0.159 0.000 1.186 1339 A CA 1.586 53.700 52.037 0.128 0.000 0.620 1339 A CB -0.911 18.140 19.000 0.086 0.000 0.822 1339 A HN 0.592 nan 8.150 nan 0.000 0.443 1340 I N -1.865 118.817 120.570 0.187 0.000 2.226 1340 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 1340 I C 2.341 178.679 176.117 0.367 0.000 1.100 1340 I CA 1.611 63.055 61.300 0.240 0.000 1.374 1340 I CB -0.405 37.733 38.000 0.230 0.000 1.057 1340 I HN 0.439 nan 8.210 nan 0.000 0.413 1341 F N 2.100 122.154 119.950 0.173 0.000 2.120 1341 F HA -0.328 4.197 4.527 -0.002 0.000 0.300 1341 F C 2.825 178.741 175.800 0.192 0.000 1.095 1341 F CA 1.898 59.988 58.000 0.151 0.000 1.249 1341 F CB -0.429 38.605 39.000 0.057 0.000 0.995 1341 F HN 0.151 nan 8.300 nan 0.000 0.480 1342 S N -1.113 114.704 115.700 0.195 0.000 2.469 1342 S HA -0.194 4.275 4.470 -0.002 0.000 0.238 1342 S C 1.927 176.517 174.600 -0.017 0.000 0.998 1342 S CA 1.280 59.514 58.200 0.056 0.000 0.957 1342 S CB -1.527 61.744 63.200 0.118 0.000 0.764 1342 S HN 0.628 nan 8.310 nan 0.000 0.514 1343 T N -1.863 112.696 114.554 0.008 0.000 3.055 1343 T HA 0.252 4.600 4.350 -0.002 0.000 0.265 1343 T C 0.252 174.792 174.700 -0.267 0.000 1.111 1343 T CA -0.186 61.834 62.100 -0.133 0.000 1.118 1343 T CB -0.620 68.131 68.868 -0.195 0.000 0.909 1343 T HN 0.291 nan 8.240 nan 0.000 0.501 1344 F N 0.736 120.578 119.950 -0.180 0.000 2.377 1344 F HA 0.650 5.176 4.527 -0.002 0.000 0.328 1344 F C 0.265 175.933 175.800 -0.220 0.000 1.094 1344 F CA -1.632 56.253 58.000 -0.192 0.000 1.093 1344 F CB 1.019 39.883 39.000 -0.226 0.000 1.214 1344 F HN -0.041 nan 8.300 nan 0.000 0.518 1345 I N 1.500 122.085 120.570 0.024 0.000 2.474 1345 I HA 0.629 4.798 4.170 -0.002 0.000 0.294 1345 I C 0.328 176.438 176.117 -0.012 0.000 1.005 1345 I CA -0.323 60.959 61.300 -0.029 0.000 1.113 1345 I CB 1.370 39.348 38.000 -0.037 0.000 1.289 1345 I HN 0.779 nan 8.210 nan 0.000 0.436 1346 G N 0.000 108.771 108.800 -0.048 0.000 5.446 1346 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1346 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1346 G CA 0.000 45.073 45.100 -0.046 0.000 0.502 1346 G HN 0.000 nan 8.290 nan 0.000 0.925