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 3cd8_1_A DATA FIRST_RESID 1054 DATA SEQUENCE DLSALNPELV QAVQHVVIGP SSLIVHFNEV IGRGHFGCVY HGTLXXXXXX DATA SEQUENCE KIHCAVKSLN RIXXXGEVSQ FLTEGIIMKD FSHPNVLSLL GICXXXXXSP DATA SEQUENCE LVVLPYMKHG DLRNFIRNET HNPTVKDLIG FGLQVAKGMK YLASKKFVHR DATA SEQUENCE DLAARNCMLD EKFTVKVADF GLARDMYDKE YYSVHXKTGA KLPVKWMALE DATA SEQUENCE SLQTQKFTTK SDVWSFGVLL WELMTRGAPP YPDVNTFDIT VYLLQGRRLL DATA SEQUENCE QPEYCPDPLY EVMLKCWHPK AEMRPSFSEL VSRISAIFST FIG 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 1054 D HA 0.000 nan 4.640 nan 0.000 0.175 1054 D C 0.000 176.302 176.300 0.003 0.000 2.045 1054 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1054 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 1055 L N 0.920 122.144 121.223 0.001 0.000 2.275 1055 L HA -0.016 4.323 4.340 -0.002 0.000 0.215 1055 L C 2.219 179.091 176.870 0.003 0.000 1.119 1055 L CA 1.002 55.843 54.840 0.002 0.000 0.790 1055 L CB -0.273 41.785 42.059 -0.002 0.000 0.919 1055 L HN 0.332 nan 8.230 nan 0.000 0.443 1056 S N 0.213 115.914 115.700 0.002 0.000 2.423 1056 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 1056 S C 2.026 176.628 174.600 0.004 0.000 1.014 1056 S CA 1.050 59.251 58.200 0.002 0.000 0.965 1056 S CB 0.031 63.232 63.200 0.001 0.000 0.785 1056 S HN 0.439 nan 8.310 nan 0.000 0.495 1057 A N 0.592 123.415 122.820 0.005 0.000 2.167 1057 A HA 0.372 4.691 4.320 -0.002 0.000 0.214 1057 A C 0.839 178.429 177.584 0.009 0.000 1.151 1057 A CA 0.083 52.124 52.037 0.007 0.000 0.735 1057 A CB -0.281 18.723 19.000 0.007 0.000 0.802 1057 A HN 0.533 nan 8.150 nan 0.000 0.467 1058 L N 0.110 121.339 121.223 0.009 0.000 2.439 1058 L HA 0.149 4.488 4.340 -0.002 0.000 0.261 1058 L C 0.610 177.485 176.870 0.009 0.000 1.153 1058 L CA -0.808 54.038 54.840 0.010 0.000 0.808 1058 L CB 0.209 42.273 42.059 0.010 0.000 1.126 1058 L HN 0.223 nan 8.230 nan 0.000 0.460 1059 N N 3.138 121.843 118.700 0.009 0.000 2.365 1059 N HA -0.038 4.701 4.740 -0.002 0.000 0.265 1059 N C -1.598 173.918 175.510 0.009 0.000 1.288 1059 N CA -0.942 52.113 53.050 0.009 0.000 0.869 1059 N CB 1.018 39.510 38.487 0.009 0.000 1.071 1059 N HN 0.322 nan 8.380 nan 0.000 0.480 1060 P HA -0.155 nan 4.420 nan 0.000 0.220 1060 P C 0.579 177.886 177.300 0.011 0.000 1.144 1060 P CA 1.155 64.260 63.100 0.009 0.000 0.800 1060 P CB 0.412 32.117 31.700 0.008 0.000 0.772 1061 E N -0.232 119.975 120.200 0.012 0.000 2.204 1061 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 1061 E C 1.952 178.562 176.600 0.017 0.000 0.989 1061 E CA 0.887 57.296 56.400 0.014 0.000 0.824 1061 E CB -0.279 29.430 29.700 0.014 0.000 0.756 1061 E HN 0.419 nan 8.360 nan 0.000 0.477 1062 L N 0.187 121.418 121.223 0.014 0.000 2.585 1062 L HA 0.037 4.376 4.340 -0.002 0.000 0.226 1062 L C 2.158 179.036 176.870 0.015 0.000 1.113 1062 L CA -0.117 54.731 54.840 0.014 0.000 0.876 1062 L CB 0.193 42.256 42.059 0.007 0.000 1.072 1062 L HN -0.104 nan 8.230 nan 0.000 0.468 1063 V N 0.535 120.456 119.914 0.012 0.000 2.392 1063 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 1063 V C 3.091 179.187 176.094 0.003 0.000 1.059 1063 V CA 2.470 64.774 62.300 0.006 0.000 1.051 1063 V CB -1.067 30.758 31.823 0.003 0.000 0.658 1063 V HN 0.682 nan 8.190 nan 0.000 0.455 1064 Q N -0.602 119.208 119.800 0.016 0.000 2.291 1064 Q HA 0.031 4.370 4.340 -0.002 0.000 0.205 1064 Q C 2.098 178.128 176.000 0.049 0.000 0.970 1064 Q CA 1.691 57.509 55.803 0.025 0.000 0.876 1064 Q CB -0.793 27.975 28.738 0.049 0.000 0.935 1064 Q HN 0.762 nan 8.270 nan 0.000 0.455 1065 A N -0.298 122.562 122.820 0.067 0.000 2.178 1065 A HA 0.295 4.614 4.320 -0.002 0.000 0.211 1065 A C 2.342 179.956 177.584 0.051 0.000 1.157 1065 A CA 0.956 53.065 52.037 0.120 0.000 0.780 1065 A CB 0.014 19.064 19.000 0.082 0.000 0.828 1065 A HN 0.427 nan 8.150 nan 0.000 0.476 1066 V N 1.304 121.215 119.914 -0.006 0.000 2.343 1066 V HA -0.345 3.774 4.120 -0.002 0.000 0.247 1066 V C 2.782 178.840 176.094 -0.061 0.000 1.051 1066 V CA 2.240 64.528 62.300 -0.021 0.000 1.036 1066 V CB -0.996 30.816 31.823 -0.018 0.000 0.654 1066 V HN 0.911 nan 8.190 nan 0.000 0.451 1067 Q N -0.625 119.080 119.800 -0.158 0.000 2.291 1067 Q HA -0.224 4.115 4.340 -0.002 0.000 0.206 1067 Q C 1.784 177.624 176.000 -0.267 0.000 0.976 1067 Q CA 1.821 57.478 55.803 -0.244 0.000 0.875 1067 Q CB -0.415 28.114 28.738 -0.347 0.000 0.927 1067 Q HN 0.698 nan 8.270 nan 0.000 0.450 1068 H N 0.278 119.348 119.070 0.000 0.000 2.563 1068 H HA 0.091 4.646 4.556 -0.001 0.000 0.264 1068 H C 2.071 177.395 175.328 -0.006 0.000 0.957 1068 H CA 1.163 57.210 56.048 -0.001 0.000 1.173 1068 H CB 0.884 30.645 29.762 -0.002 0.000 1.420 1068 H HN 0.380 nan 8.280 nan 0.000 0.551 1069 V N -1.947 118.012 119.914 0.074 0.000 3.431 1069 V HA 0.194 4.313 4.120 -0.002 0.000 0.253 1069 V C 0.994 177.103 176.094 0.026 0.000 1.184 1069 V CA -0.052 62.270 62.300 0.036 0.000 1.104 1069 V CB -0.058 31.769 31.823 0.007 0.000 0.799 1069 V HN -0.117 nan 8.190 nan 0.000 0.462 1070 V N 2.461 122.387 119.914 0.021 0.000 2.461 1070 V HA 0.412 4.531 4.120 -0.002 0.000 0.275 1070 V C -0.015 176.092 176.094 0.021 0.000 1.047 1070 V CA -0.162 62.152 62.300 0.024 0.000 0.955 1070 V CB 1.262 33.093 31.823 0.013 0.000 0.988 1070 V HN 0.347 nan 8.190 nan 0.000 0.471 1071 I N 4.256 124.844 120.570 0.030 0.000 2.321 1071 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 1071 I C 1.057 177.187 176.117 0.022 0.000 0.998 1071 I CA -0.209 61.106 61.300 0.026 0.000 1.227 1071 I CB 1.405 39.424 38.000 0.032 0.000 1.368 1071 I HN 0.708 nan 8.210 nan 0.000 0.466 1072 G N 7.438 116.246 108.800 0.014 0.000 2.343 1072 G HA2 0.165 4.124 3.960 -0.002 0.000 0.254 1072 G HA3 0.165 4.124 3.960 -0.002 0.000 0.254 1072 G C -1.333 173.574 174.900 0.012 0.000 1.277 1072 G CA -0.873 44.232 45.100 0.010 0.000 0.909 1072 G HN 0.469 nan 8.290 nan 0.000 0.502 1073 P HA -0.185 nan 4.420 nan 0.000 0.220 1073 P C 1.817 179.121 177.300 0.007 0.000 1.144 1073 P CA 1.607 64.715 63.100 0.014 0.000 0.800 1073 P CB 0.162 31.869 31.700 0.013 0.000 0.772 1074 S N -1.395 114.307 115.700 0.004 0.000 2.481 1074 S HA -0.005 4.465 4.470 -0.002 0.000 0.231 1074 S C 1.816 176.416 174.600 0.000 0.000 0.996 1074 S CA 0.803 59.003 58.200 -0.000 0.000 0.942 1074 S CB -0.943 62.256 63.200 -0.002 0.000 0.768 1074 S HN 0.117 nan 8.310 nan 0.000 0.520 1075 S N 0.732 116.435 115.700 0.005 0.000 2.503 1075 S HA 0.345 4.814 4.470 -0.002 0.000 0.217 1075 S C 0.056 174.661 174.600 0.009 0.000 0.999 1075 S CA -0.308 57.896 58.200 0.007 0.000 0.914 1075 S CB -0.140 63.067 63.200 0.011 0.000 0.782 1075 S HN 0.497 nan 8.310 nan 0.000 0.520 1076 L N 2.033 123.260 121.223 0.007 0.000 2.325 1076 L HA 0.576 4.915 4.340 -0.002 0.000 0.281 1076 L C -1.193 175.671 176.870 -0.012 0.000 1.004 1076 L CA -0.571 54.273 54.840 0.007 0.000 0.823 1076 L CB 0.858 42.926 42.059 0.015 0.000 1.236 1076 L HN 0.035 nan 8.230 nan 0.000 0.415 1077 I N 5.549 126.109 120.570 -0.017 0.000 2.359 1077 I HA 0.494 4.663 4.170 -0.002 0.000 0.294 1077 I C -0.595 175.473 176.117 -0.081 0.000 0.987 1077 I CA -0.835 60.426 61.300 -0.066 0.000 1.225 1077 I CB 1.814 39.775 38.000 -0.065 0.000 1.366 1077 I HN 0.413 nan 8.210 nan 0.000 0.466 1078 V N 6.209 125.996 119.914 -0.213 0.000 2.531 1078 V HA 0.400 4.519 4.120 -0.002 0.000 0.301 1078 V C -0.980 174.801 176.094 -0.522 0.000 1.034 1078 V CA -0.461 61.634 62.300 -0.342 0.000 0.865 1078 V CB 1.530 33.025 31.823 -0.547 0.000 0.995 1078 V HN 0.697 nan 8.190 nan 0.000 0.424 1079 H N 6.903 125.784 119.070 -0.314 0.000 2.914 1079 H HA 0.352 4.907 4.556 -0.001 0.000 0.264 1079 H C 0.274 175.488 175.328 -0.189 0.000 1.433 1079 H CA -0.217 55.737 56.048 -0.156 0.000 1.342 1079 H CB 0.175 29.947 29.762 0.015 0.000 1.582 1079 H HN 0.718 nan 8.280 nan 0.000 0.525 1080 F N 0.879 120.744 119.950 -0.141 0.000 2.771 1080 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 1080 F C 1.923 177.714 175.800 -0.015 0.000 1.177 1080 F CA 0.109 57.870 58.000 -0.397 0.000 1.450 1080 F CB 0.098 38.819 39.000 -0.463 0.000 1.114 1080 F HN 0.610 nan 8.300 nan 0.000 0.587 1081 N N 1.578 120.416 118.700 0.229 0.000 2.331 1081 N HA -0.145 4.594 4.740 -0.002 0.000 0.180 1081 N C 0.056 175.710 175.510 0.239 0.000 1.019 1081 N CA 0.770 53.945 53.050 0.208 0.000 0.881 1081 N CB -0.403 38.181 38.487 0.162 0.000 0.972 1081 N HN 0.485 nan 8.380 nan 0.000 0.435 1082 E N 0.489 120.872 120.200 0.306 0.000 2.260 1082 E HA 0.434 4.783 4.350 -0.002 0.000 0.266 1082 E C -1.230 175.537 176.600 0.278 0.000 0.887 1082 E CA -0.955 55.604 56.400 0.265 0.000 0.777 1082 E CB 2.113 31.940 29.700 0.210 0.000 1.205 1082 E HN -0.229 nan 8.360 nan 0.000 0.414 1083 V N 5.153 125.166 119.914 0.165 0.000 2.572 1083 V HA 0.041 4.160 4.120 -0.002 0.000 0.291 1083 V C 1.193 177.244 176.094 -0.072 0.000 1.039 1083 V CA 0.122 62.383 62.300 -0.065 0.000 1.055 1083 V CB 0.287 32.069 31.823 -0.069 0.000 0.969 1083 V HN 0.853 nan 8.190 nan 0.000 0.482 1084 I N 1.653 122.120 120.570 -0.171 0.000 3.939 1084 I HA 0.608 4.777 4.170 -0.002 0.000 0.313 1084 I C 0.869 176.914 176.117 -0.120 0.000 1.274 1084 I CA 0.364 61.580 61.300 -0.140 0.000 1.301 1084 I CB 0.541 38.393 38.000 -0.247 0.000 1.105 1084 I HN 0.605 nan 8.210 nan 0.000 0.427 1085 G N 1.755 110.469 108.800 -0.143 0.000 2.719 1085 G HA2 0.651 4.610 3.960 -0.002 0.000 0.298 1085 G HA3 0.651 4.610 3.960 -0.002 0.000 0.298 1085 G C -1.364 173.517 174.900 -0.033 0.000 1.411 1085 G CA -0.834 44.219 45.100 -0.078 0.000 0.991 1085 G HN 0.072 nan 8.290 nan 0.000 0.509 1086 R N 0.847 121.377 120.500 0.051 0.000 2.360 1086 R HA 0.632 4.971 4.340 -0.002 0.000 0.318 1086 R C 0.088 176.463 176.300 0.125 0.000 0.950 1086 R CA -0.668 55.465 56.100 0.055 0.000 0.837 1086 R CB 2.280 32.595 30.300 0.026 0.000 1.165 1086 R HN 0.626 nan 8.270 nan 0.000 0.458 1087 G N -0.324 108.504 108.800 0.047 0.000 2.537 1087 G HA2 0.089 4.048 3.960 -0.002 0.000 0.323 1087 G HA3 0.089 4.048 3.960 -0.002 0.000 0.323 1087 G C 0.213 174.990 174.900 -0.204 0.000 1.207 1087 G CA -0.447 44.533 45.100 -0.200 0.000 0.976 1087 G HN 0.730 nan 8.290 nan 0.000 0.487 1088 H N 0.079 118.863 119.070 -0.477 0.000 2.387 1088 H HA -0.064 4.491 4.556 -0.002 0.000 0.299 1088 H C 1.478 176.618 175.328 -0.313 0.000 1.090 1088 H CA 1.587 57.361 56.048 -0.457 0.000 1.332 1088 H CB 0.109 29.459 29.762 -0.687 0.000 1.386 1088 H HN 0.511 nan 8.280 nan 0.000 0.516 1089 F N 0.132 119.989 119.950 -0.156 0.000 2.710 1089 F HA 0.213 4.739 4.527 -0.002 0.000 0.298 1089 F C 1.393 177.138 175.800 -0.091 0.000 1.137 1089 F CA 0.120 58.035 58.000 -0.141 0.000 1.444 1089 F CB 0.835 39.791 39.000 -0.073 0.000 1.111 1089 F HN 0.248 nan 8.300 nan 0.000 0.580 1090 G N -1.022 107.811 108.800 0.056 0.000 2.321 1090 G HA2 0.218 4.177 3.960 -0.002 0.000 0.298 1090 G HA3 0.218 4.177 3.960 -0.002 0.000 0.298 1090 G C -1.723 173.209 174.900 0.053 0.000 1.385 1090 G CA -1.245 43.897 45.100 0.071 0.000 0.856 1090 G HN -0.069 nan 8.290 nan 0.000 0.584 1091 C N -0.806 118.525 119.300 0.051 0.000 2.403 1091 C HA 0.799 5.258 4.460 -0.002 0.000 0.361 1091 C C 0.700 175.576 174.990 -0.190 0.000 1.274 1091 C CA -0.387 58.564 59.018 -0.111 0.000 2.433 1091 C CB 0.865 28.462 27.740 -0.239 0.000 2.323 1091 C HN 0.647 nan 8.230 nan 0.000 0.614 1092 V N 0.943 120.620 119.914 -0.396 0.000 2.680 1092 V HA 0.555 4.674 4.120 -0.002 0.000 0.309 1092 V C -1.145 174.598 176.094 -0.585 0.000 1.052 1092 V CA -0.539 61.579 62.300 -0.304 0.000 0.908 1092 V CB 1.212 32.955 31.823 -0.134 0.000 1.001 1092 V HN 0.833 nan 8.190 nan 0.000 0.431 1093 Y N 0.769 121.049 120.300 -0.033 0.000 2.605 1093 Y HA 0.549 5.098 4.550 -0.002 0.000 0.343 1093 Y C 0.448 176.282 175.900 -0.110 0.000 1.036 1093 Y CA -1.096 56.956 58.100 -0.080 0.000 1.065 1093 Y CB 1.270 39.656 38.460 -0.124 0.000 1.288 1093 Y HN 0.552 nan 8.280 nan 0.000 0.481 1094 H N 0.578 119.737 119.070 0.148 0.000 2.897 1094 H HA 0.405 4.960 4.556 -0.002 0.000 0.347 1094 H C 0.056 175.443 175.328 0.098 0.000 1.068 1094 H CA 0.573 56.650 56.048 0.047 0.000 1.426 1094 H CB 0.895 30.629 29.762 -0.046 0.000 1.410 1094 H HN 0.872 nan 8.280 nan 0.000 0.597 1095 G N 1.082 110.021 108.800 0.230 0.000 2.667 1095 G HA2 0.377 4.336 3.960 -0.002 0.000 0.298 1095 G HA3 0.377 4.336 3.960 -0.002 0.000 0.298 1095 G C -1.012 174.006 174.900 0.196 0.000 1.377 1095 G CA -0.599 44.613 45.100 0.186 0.000 0.964 1095 G HN 0.485 nan 8.290 nan 0.000 0.493 1096 T N 1.735 116.373 114.554 0.139 0.000 2.770 1096 T HA 0.545 4.894 4.350 -0.002 0.000 0.283 1096 T C -0.378 174.353 174.700 0.052 0.000 0.988 1096 T CA -0.317 61.830 62.100 0.078 0.000 0.957 1096 T CB 1.640 70.532 68.868 0.041 0.000 0.930 1096 T HN 0.387 nan 8.240 nan 0.000 0.443 1105 I N -1.095 119.487 120.570 0.020 0.000 2.488 1105 I HA 0.601 4.770 4.170 -0.002 0.000 0.299 1105 I C 0.260 176.434 176.117 0.095 0.000 0.984 1105 I CA -0.863 60.466 61.300 0.048 0.000 1.250 1105 I CB 1.713 39.740 38.000 0.045 0.000 1.389 1105 I HN 0.779 nan 8.210 nan 0.000 0.488 1106 H N 5.592 124.650 119.070 -0.021 0.000 2.580 1106 H HA 0.527 5.082 4.556 -0.002 0.000 0.322 1106 H C -0.682 174.665 175.328 0.031 0.000 1.082 1106 H CA -0.790 55.226 56.048 -0.053 0.000 1.383 1106 H CB 1.076 30.761 29.762 -0.128 0.000 1.450 1106 H HN 0.986 nan 8.280 nan 0.000 0.505 1107 C N 2.684 122.042 119.300 0.098 0.000 3.154 1107 C HA 0.874 5.333 4.460 -0.002 0.000 0.312 1107 C C -0.369 174.643 174.990 0.036 0.000 1.349 1107 C CA -0.993 58.057 59.018 0.054 0.000 1.518 1107 C CB 0.718 28.497 27.740 0.064 0.000 1.934 1107 C HN 0.911 nan 8.230 nan 0.000 0.462 1108 A N 0.830 123.688 122.820 0.063 0.000 2.287 1108 A HA 0.721 5.040 4.320 -0.002 0.000 0.317 1108 A C -0.728 176.882 177.584 0.042 0.000 1.220 1108 A CA -0.378 51.690 52.037 0.052 0.000 0.835 1108 A CB 0.581 19.591 19.000 0.017 0.000 1.180 1108 A HN 1.228 nan 8.150 nan 0.000 0.500 1109 V N 3.760 123.714 119.914 0.066 0.000 2.347 1109 V HA 0.307 4.426 4.120 -0.002 0.000 0.280 1109 V C 0.294 176.479 176.094 0.151 0.000 1.021 1109 V CA -0.526 61.831 62.300 0.096 0.000 0.847 1109 V CB 1.266 33.130 31.823 0.068 0.000 0.990 1109 V HN 0.846 nan 8.190 nan 0.000 0.444 1110 K N 2.948 123.431 120.400 0.139 0.000 2.240 1110 K HA 0.435 4.754 4.320 -0.002 0.000 0.271 1110 K C 0.026 176.756 176.600 0.216 0.000 1.018 1110 K CA -0.094 56.291 56.287 0.164 0.000 0.874 1110 K CB 1.458 34.043 32.500 0.142 0.000 1.098 1110 K HN 0.682 nan 8.250 nan 0.000 0.458 1111 S N 3.405 119.267 115.700 0.271 0.000 2.584 1111 S HA 0.283 4.752 4.470 -0.002 0.000 0.273 1111 S C 0.585 175.294 174.600 0.183 0.000 1.311 1111 S CA -0.497 57.863 58.200 0.267 0.000 1.034 1111 S CB 0.431 63.858 63.200 0.379 0.000 0.939 1111 S HN 0.620 nan 8.310 nan 0.000 0.513 1112 L N 4.301 125.604 121.223 0.133 0.000 3.110 1112 L HA 0.303 4.642 4.340 -0.002 0.000 0.266 1112 L C 1.245 178.146 176.870 0.052 0.000 1.257 1112 L CA -0.198 54.700 54.840 0.097 0.000 1.038 1112 L CB -0.237 41.860 42.059 0.063 0.000 1.395 1112 L HN 0.553 nan 8.230 nan 0.000 0.566 1113 N N 1.072 119.811 118.700 0.064 0.000 2.060 1113 N HA -0.197 4.542 4.740 -0.002 0.000 0.195 1113 N C 1.762 177.278 175.510 0.009 0.000 1.028 1113 N CA 1.556 54.624 53.050 0.029 0.000 0.861 1113 N CB -0.025 38.490 38.487 0.046 0.000 1.029 1113 N HN 0.222 nan 8.380 nan 0.000 0.428 1114 R N -0.051 120.459 120.500 0.017 0.000 2.280 1114 R HA 0.105 4.444 4.340 -0.002 0.000 0.207 1114 R C 1.187 177.477 176.300 -0.017 0.000 1.043 1114 R CA 0.391 56.478 56.100 -0.022 0.000 1.006 1114 R CB -0.498 29.758 30.300 -0.074 0.000 0.885 1114 R HN 0.212 nan 8.270 nan 0.000 0.467 1120 E N 0.108 120.312 120.200 0.006 0.000 2.328 1120 E HA 0.303 4.652 4.350 -0.002 0.000 0.265 1120 E C 1.402 178.025 176.600 0.039 0.000 1.057 1120 E CA -0.274 56.135 56.400 0.014 0.000 0.916 1120 E CB 1.110 30.822 29.700 0.019 0.000 0.993 1120 E HN 0.202 nan 8.360 nan 0.000 0.446 1121 V N 3.746 123.669 119.914 0.015 0.000 2.392 1121 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 1121 V C 2.249 178.400 176.094 0.095 0.000 1.059 1121 V CA 2.049 64.367 62.300 0.030 0.000 1.051 1121 V CB -0.533 31.278 31.823 -0.020 0.000 0.658 1121 V HN 0.754 nan 8.190 nan 0.000 0.455 1122 S N -0.665 115.070 115.700 0.058 0.000 2.370 1122 S HA -0.334 4.135 4.470 -0.002 0.000 0.226 1122 S C 2.074 176.711 174.600 0.063 0.000 1.033 1122 S CA 2.299 60.530 58.200 0.053 0.000 1.011 1122 S CB -0.238 62.980 63.200 0.029 0.000 0.852 1122 S HN 0.631 nan 8.310 nan 0.000 0.457 1123 Q N 0.118 119.958 119.800 0.067 0.000 2.079 1123 Q HA -0.018 4.321 4.340 -0.002 0.000 0.200 1123 Q C 1.753 177.794 176.000 0.070 0.000 0.974 1123 Q CA 1.825 57.660 55.803 0.055 0.000 0.840 1123 Q CB -0.821 27.945 28.738 0.046 0.000 0.898 1123 Q HN 0.652 nan 8.270 nan 0.000 0.430 1124 F N -0.089 119.841 119.950 -0.032 0.000 2.126 1124 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 1124 F C 1.605 177.383 175.800 -0.036 0.000 1.096 1124 F CA 1.428 59.404 58.000 -0.039 0.000 1.255 1124 F CB -0.117 38.859 39.000 -0.040 0.000 0.997 1124 F HN 0.127 nan 8.300 nan 0.000 0.479 1125 L N -0.262 121.039 121.223 0.129 0.000 2.056 1125 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 1125 L C 2.680 179.514 176.870 -0.059 0.000 1.078 1125 L CA 1.792 56.651 54.840 0.032 0.000 0.749 1125 L CB -1.024 41.084 42.059 0.081 0.000 0.901 1125 L HN 0.353 nan 8.230 nan 0.000 0.433 1126 T N -3.302 111.228 114.554 -0.040 0.000 2.746 1126 T HA -0.247 4.102 4.350 -0.002 0.000 0.267 1126 T C 1.658 176.295 174.700 -0.105 0.000 1.039 1126 T CA 1.379 63.447 62.100 -0.054 0.000 1.142 1126 T CB -0.241 68.612 68.868 -0.024 0.000 0.866 1126 T HN 0.204 nan 8.240 nan 0.000 0.444 1127 E N 1.702 121.818 120.200 -0.141 0.000 2.058 1127 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 1127 E C 2.397 178.837 176.600 -0.268 0.000 0.997 1127 E CA 1.661 57.944 56.400 -0.195 0.000 0.801 1127 E CB -1.052 28.509 29.700 -0.230 0.000 0.746 1127 E HN 0.625 nan 8.360 nan 0.000 0.450 1128 G N 0.175 108.784 108.800 -0.318 0.000 2.408 1128 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 1128 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 1128 G C 1.630 176.410 174.900 -0.200 0.000 1.150 1128 G CA 0.803 45.727 45.100 -0.294 0.000 0.776 1128 G HN 0.283 nan 8.290 nan 0.000 0.542 1129 I N 0.732 121.212 120.570 -0.150 0.000 2.252 1129 I HA -0.118 4.051 4.170 -0.002 0.000 0.245 1129 I C 2.526 178.555 176.117 -0.146 0.000 1.102 1129 I CA 0.454 61.692 61.300 -0.103 0.000 1.385 1129 I CB -0.062 37.904 38.000 -0.057 0.000 1.064 1129 I HN 0.069 nan 8.210 nan 0.000 0.414 1130 I N 0.183 120.631 120.570 -0.202 0.000 2.179 1130 I HA -0.333 3.836 4.170 -0.002 0.000 0.242 1130 I C 2.506 178.267 176.117 -0.594 0.000 1.088 1130 I CA 1.895 63.005 61.300 -0.317 0.000 1.357 1130 I CB -0.744 37.084 38.000 -0.285 0.000 1.051 1130 I HN 0.352 nan 8.210 nan 0.000 0.409 1131 M N -0.017 119.270 119.600 -0.522 0.000 2.254 1131 M HA -0.183 4.296 4.480 -0.002 0.000 0.265 1131 M C 2.184 178.322 176.300 -0.270 0.000 1.066 1131 M CA 1.432 56.407 55.300 -0.541 0.000 1.123 1131 M CB -0.098 32.277 32.600 -0.374 0.000 1.388 1131 M HN 0.053 nan 8.290 nan 0.000 0.425 1132 K N 0.063 120.354 120.400 -0.181 0.000 2.217 1132 K HA -0.147 4.172 4.320 -0.002 0.000 0.202 1132 K C 0.864 177.464 176.600 0.000 0.000 1.051 1132 K CA 1.266 57.513 56.287 -0.066 0.000 0.952 1132 K CB 0.026 32.496 32.500 -0.050 0.000 0.736 1132 K HN 0.326 nan 8.250 nan 0.000 0.453 1133 D N -0.138 120.255 120.400 -0.013 0.000 2.269 1133 D HA -0.072 4.567 4.640 -0.002 0.000 0.208 1133 D C 0.125 176.607 176.300 0.303 0.000 0.963 1133 D CA 0.466 54.523 54.000 0.095 0.000 0.864 1133 D CB -0.034 40.807 40.800 0.068 0.000 0.936 1133 D HN -0.020 nan 8.370 nan 0.000 0.505 1134 F N 1.024 121.036 119.950 0.103 0.000 2.541 1134 F HA 0.223 4.749 4.527 -0.001 0.000 0.378 1134 F C 0.916 176.781 175.800 0.108 0.000 1.068 1134 F CA -0.618 57.508 58.000 0.209 0.000 1.199 1134 F CB 0.325 39.451 39.000 0.210 0.000 1.091 1134 F HN -0.362 nan 8.300 nan 0.000 0.555 1135 S N 4.202 120.015 115.700 0.189 0.000 2.775 1135 S HA 0.346 4.815 4.470 -0.002 0.000 0.277 1135 S C -1.405 172.973 174.600 -0.370 0.000 1.156 1135 S CA -0.387 57.783 58.200 -0.049 0.000 1.081 1135 S CB 0.179 63.384 63.200 0.008 0.000 1.054 1135 S HN 0.740 nan 8.310 nan 0.000 0.482 1136 H N 4.844 123.605 119.070 -0.513 0.000 2.974 1136 H HA 0.357 4.912 4.556 -0.002 0.000 0.366 1136 H C -2.387 172.769 175.328 -0.287 0.000 1.155 1136 H CA -1.482 54.219 56.048 -0.578 0.000 1.186 1136 H CB 2.556 31.703 29.762 -1.024 0.000 1.799 1136 H HN 0.340 nan 8.280 nan 0.000 0.541 1137 P HA -0.075 nan 4.420 nan 0.000 0.221 1137 P C -0.060 177.194 177.300 -0.076 0.000 1.145 1137 P CA 1.116 64.068 63.100 -0.246 0.000 0.795 1137 P CB 0.374 31.895 31.700 -0.299 0.000 0.775 1138 N N -1.025 117.740 118.700 0.108 0.000 2.275 1138 N HA 0.182 4.921 4.740 -0.002 0.000 0.236 1138 N C -0.832 174.718 175.510 0.067 0.000 1.154 1138 N CA -0.201 52.913 53.050 0.107 0.000 0.866 1138 N CB 0.846 39.408 38.487 0.126 0.000 1.093 1138 N HN -0.089 nan 8.380 nan 0.000 0.515 1139 V N 1.447 121.399 119.914 0.062 0.000 2.588 1139 V HA 0.274 4.393 4.120 -0.002 0.000 0.304 1139 V C -0.444 175.734 176.094 0.140 0.000 1.042 1139 V CA -1.007 61.345 62.300 0.087 0.000 0.877 1139 V CB 2.203 34.034 31.823 0.014 0.000 0.996 1139 V HN 0.096 nan 8.190 nan 0.000 0.425 1140 L N 5.377 126.735 121.223 0.226 0.000 2.477 1140 L HA 0.314 4.653 4.340 -0.002 0.000 0.272 1140 L C 0.889 177.837 176.870 0.130 0.000 1.157 1140 L CA 0.899 55.817 54.840 0.130 0.000 0.889 1140 L CB 0.919 43.024 42.059 0.078 0.000 1.158 1140 L HN 0.935 nan 8.230 nan 0.000 0.473 1141 S N 4.984 120.714 115.700 0.051 0.000 2.645 1141 S HA 0.534 5.003 4.470 -0.002 0.000 0.266 1141 S C -0.395 174.184 174.600 -0.036 0.000 1.258 1141 S CA -0.899 57.325 58.200 0.040 0.000 0.990 1141 S CB 1.280 64.494 63.200 0.023 0.000 0.967 1141 S HN 0.637 nan 8.310 nan 0.000 0.556 1142 L N 1.903 123.097 121.223 -0.048 0.000 2.287 1142 L HA 0.466 4.805 4.340 -0.002 0.000 0.287 1142 L C 0.409 177.256 176.870 -0.039 0.000 1.022 1142 L CA -0.443 54.349 54.840 -0.080 0.000 0.814 1142 L CB 0.649 42.629 42.059 -0.132 0.000 1.217 1142 L HN 0.905 nan 8.230 nan 0.000 0.420 1143 L N 4.392 125.599 121.223 -0.026 0.000 2.095 1143 L HA 0.384 4.723 4.340 -0.002 0.000 0.204 1143 L C 1.113 177.984 176.870 0.002 0.000 1.080 1143 L CA 0.828 55.665 54.840 -0.004 0.000 0.759 1143 L CB -0.495 41.568 42.059 0.007 0.000 0.914 1143 L HN 0.864 nan 8.230 nan 0.000 0.439 1144 G N -0.353 108.445 108.800 -0.004 0.000 2.327 1144 G HA2 0.315 4.274 3.960 -0.002 0.000 0.291 1144 G HA3 0.315 4.274 3.960 -0.002 0.000 0.291 1144 G C -1.869 173.043 174.900 0.020 0.000 1.290 1144 G CA -0.402 44.701 45.100 0.005 0.000 0.857 1144 G HN 0.077 nan 8.290 nan 0.000 0.520 1145 I N -2.136 118.461 120.570 0.046 0.000 2.603 1145 I HA 0.889 5.058 4.170 -0.002 0.000 0.300 1145 I C -0.037 176.137 176.117 0.094 0.000 1.017 1145 I CA -0.980 60.382 61.300 0.104 0.000 1.098 1145 I CB 1.873 39.993 38.000 0.199 0.000 1.279 1145 I HN 0.846 nan 8.210 nan 0.000 0.437 1153 P HA 0.358 nan 4.420 nan 0.000 0.266 1153 P C -1.166 176.156 177.300 0.037 0.000 1.195 1153 P CA -0.195 62.838 63.100 -0.112 0.000 0.768 1153 P CB 0.233 31.707 31.700 -0.378 0.000 0.838 1154 L N 2.181 123.468 121.223 0.107 0.000 2.295 1154 L HA 0.360 4.699 4.340 -0.002 0.000 0.285 1154 L C -0.205 176.766 176.870 0.168 0.000 1.035 1154 L CA -1.099 53.832 54.840 0.151 0.000 0.806 1154 L CB 1.536 43.683 42.059 0.146 0.000 1.214 1154 L HN 0.091 nan 8.230 nan 0.000 0.426 1155 V N 4.275 124.290 119.914 0.167 0.000 2.406 1155 V HA 0.232 4.351 4.120 -0.002 0.000 0.272 1155 V C 0.127 176.264 176.094 0.073 0.000 1.043 1155 V CA -0.544 61.827 62.300 0.118 0.000 0.915 1155 V CB 1.570 33.452 31.823 0.098 0.000 0.988 1155 V HN 0.409 nan 8.190 nan 0.000 0.466 1156 V N 7.363 127.303 119.914 0.043 0.000 2.347 1156 V HA 0.499 4.618 4.120 -0.002 0.000 0.280 1156 V C -0.147 175.948 176.094 0.003 0.000 1.021 1156 V CA -0.303 62.016 62.300 0.031 0.000 0.847 1156 V CB 1.171 33.016 31.823 0.036 0.000 0.990 1156 V HN 0.641 nan 8.190 nan 0.000 0.444 1157 L N 6.910 128.133 121.223 -0.000 0.000 2.354 1157 L HA 0.612 4.951 4.340 -0.002 0.000 0.269 1157 L C -2.406 174.458 176.870 -0.010 0.000 1.005 1157 L CA -2.214 52.611 54.840 -0.025 0.000 0.819 1157 L CB 2.758 44.787 42.059 -0.051 0.000 1.311 1157 L HN 0.352 nan 8.230 nan 0.000 0.423 1158 P HA -0.116 nan 4.420 nan 0.000 0.266 1158 P C -1.120 176.169 177.300 -0.018 0.000 1.195 1158 P CA 0.192 63.288 63.100 -0.006 0.000 0.768 1158 P CB 0.227 31.913 31.700 -0.024 0.000 0.838 1159 Y N 3.542 123.749 120.300 -0.156 0.000 2.465 1159 Y HA 0.144 4.693 4.550 -0.002 0.000 0.331 1159 Y C 0.464 176.243 175.900 -0.201 0.000 1.102 1159 Y CA -0.104 57.847 58.100 -0.248 0.000 1.358 1159 Y CB 0.415 38.591 38.460 -0.474 0.000 1.213 1159 Y HN 0.187 nan 8.280 nan 0.000 0.525 1160 M N 7.936 127.099 119.600 -0.729 0.000 2.208 1160 M HA 0.117 4.596 4.480 -0.002 0.000 0.352 1160 M C 1.028 176.833 176.300 -0.825 0.000 1.137 1160 M CA -0.213 54.731 55.300 -0.592 0.000 1.091 1160 M CB 1.127 33.498 32.600 -0.381 0.000 1.309 1160 M HN 0.811 nan 8.290 nan 0.000 0.408 1161 K N 1.915 121.867 120.400 -0.748 0.000 2.089 1161 K HA -0.189 4.130 4.320 -0.002 0.000 0.210 1161 K C 0.927 177.197 176.600 -0.550 0.000 1.048 1161 K CA 1.671 57.570 56.287 -0.647 0.000 0.926 1161 K CB 0.221 32.445 32.500 -0.458 0.000 0.714 1161 K HN 0.600 nan 8.250 nan 0.000 0.448 1162 H N -0.399 118.514 119.070 -0.262 0.000 2.517 1162 H HA 0.165 4.720 4.556 -0.002 0.000 0.282 1162 H C 1.045 176.317 175.328 -0.093 0.000 1.023 1162 H CA 0.562 56.542 56.048 -0.114 0.000 1.169 1162 H CB 0.259 29.926 29.762 -0.159 0.000 1.454 1162 H HN 0.522 nan 8.280 nan 0.000 0.556 1163 G N 2.006 110.728 108.800 -0.130 0.000 2.569 1163 G HA2 -0.270 3.690 3.960 -0.002 0.000 0.259 1163 G HA3 -0.270 3.690 3.960 -0.002 0.000 0.259 1163 G C -0.122 174.708 174.900 -0.118 0.000 1.263 1163 G CA -0.010 45.015 45.100 -0.124 0.000 0.928 1163 G HN 0.501 nan 8.290 nan 0.000 0.572 1164 D N 0.294 120.646 120.400 -0.081 0.000 2.339 1164 D HA 0.306 4.946 4.640 -0.002 0.000 0.245 1164 D C 1.699 177.979 176.300 -0.033 0.000 1.115 1164 D CA -0.211 53.743 54.000 -0.077 0.000 0.917 1164 D CB 1.599 42.362 40.800 -0.061 0.000 1.192 1164 D HN 0.579 nan 8.370 nan 0.000 0.428 1165 L N 1.888 123.067 121.223 -0.072 0.000 2.042 1165 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 1165 L C 2.576 179.473 176.870 0.045 0.000 1.076 1165 L CA 1.719 56.513 54.840 -0.077 0.000 0.749 1165 L CB -0.722 41.271 42.059 -0.110 0.000 0.893 1165 L HN 0.566 nan 8.230 nan 0.000 0.432 1166 R N -0.476 120.055 120.500 0.051 0.000 2.073 1166 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 1166 R C 2.134 178.491 176.300 0.095 0.000 1.134 1166 R CA 2.117 58.266 56.100 0.081 0.000 0.952 1166 R CB -0.380 29.965 30.300 0.075 0.000 0.850 1166 R HN 0.548 nan 8.270 nan 0.000 0.433 1167 N N -0.494 118.262 118.700 0.094 0.000 2.166 1167 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 1167 N C 1.541 177.118 175.510 0.111 0.000 1.019 1167 N CA 1.347 54.454 53.050 0.096 0.000 0.856 1167 N CB -0.207 38.332 38.487 0.087 0.000 0.993 1167 N HN 0.143 nan 8.380 nan 0.000 0.426 1168 F N 2.059 122.004 119.950 -0.008 0.000 2.126 1168 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 1168 F C 1.892 177.695 175.800 0.005 0.000 1.096 1168 F CA 1.179 59.170 58.000 -0.016 0.000 1.255 1168 F CB -0.179 38.757 39.000 -0.107 0.000 0.997 1168 F HN 0.034 nan 8.300 nan 0.000 0.479 1169 I N -1.882 118.762 120.570 0.124 0.000 2.928 1169 I HA -0.018 4.151 4.170 -0.002 0.000 0.266 1169 I C 2.041 178.152 176.117 -0.011 0.000 1.234 1169 I CA 0.847 62.185 61.300 0.062 0.000 1.483 1169 I CB -0.530 37.562 38.000 0.152 0.000 1.097 1169 I HN 0.026 nan 8.210 nan 0.000 0.455 1170 R N 1.187 121.688 120.500 0.002 0.000 2.161 1170 R HA 0.077 4.416 4.340 -0.002 0.000 0.213 1170 R C 0.704 176.987 176.300 -0.028 0.000 1.055 1170 R CA 0.012 56.112 56.100 0.001 0.000 0.996 1170 R CB -0.310 30.012 30.300 0.037 0.000 0.901 1170 R HN 0.326 nan 8.270 nan 0.000 0.456 1171 N N 2.226 120.888 118.700 -0.064 0.000 2.440 1171 N HA -0.088 4.651 4.740 -0.002 0.000 0.265 1171 N C 0.268 175.725 175.510 -0.088 0.000 1.239 1171 N CA 0.544 53.552 53.050 -0.071 0.000 0.909 1171 N CB 0.885 39.314 38.487 -0.096 0.000 1.066 1171 N HN 0.149 nan 8.380 nan 0.000 0.474 1172 E N 0.986 121.153 120.200 -0.056 0.000 2.401 1172 E HA -0.069 4.280 4.350 -0.002 0.000 0.199 1172 E C -0.072 176.478 176.600 -0.083 0.000 1.023 1172 E CA 0.754 57.118 56.400 -0.060 0.000 0.859 1172 E CB 0.190 29.867 29.700 -0.038 0.000 0.780 1172 E HN 0.555 nan 8.360 nan 0.000 0.523 1173 T N 0.133 114.629 114.554 -0.096 0.000 2.909 1173 T HA 0.233 4.582 4.350 -0.002 0.000 0.289 1173 T C -0.867 173.720 174.700 -0.188 0.000 1.005 1173 T CA -0.329 61.672 62.100 -0.165 0.000 1.084 1173 T CB 0.640 69.411 68.868 -0.162 0.000 0.975 1173 T HN 0.235 nan 8.240 nan 0.000 0.509 1174 H N 1.026 120.002 119.070 -0.157 0.000 4.417 1174 H HA -0.120 4.435 4.556 -0.002 0.000 0.278 1174 H C -0.202 175.001 175.328 -0.209 0.000 0.625 1174 H CA 0.096 56.014 56.048 -0.217 0.000 0.764 1174 H CB -0.302 29.208 29.762 -0.421 0.000 1.119 1174 H HN 0.667 nan 8.280 nan 0.000 0.313 1175 N N 2.839 121.519 118.700 -0.033 0.000 2.841 1175 N HA 0.247 4.986 4.740 -0.002 0.000 0.257 1175 N C -3.012 172.459 175.510 -0.065 0.000 1.396 1175 N CA -1.705 51.304 53.050 -0.068 0.000 0.823 1175 N CB 0.841 39.284 38.487 -0.074 0.000 1.162 1175 N HN 0.277 nan 8.380 nan 0.000 0.503 1176 P HA 0.093 nan 4.420 nan 0.000 0.268 1176 P C 0.451 177.676 177.300 -0.125 0.000 1.204 1176 P CA 0.151 63.217 63.100 -0.056 0.000 0.768 1176 P CB 0.693 32.435 31.700 0.071 0.000 0.842 1177 T N -1.247 113.213 114.554 -0.157 0.000 2.754 1177 T HA 0.115 4.464 4.350 -0.002 0.000 0.286 1177 T C 1.474 176.044 174.700 -0.217 0.000 0.997 1177 T CA -0.690 61.308 62.100 -0.170 0.000 0.982 1177 T CB 0.179 68.964 68.868 -0.139 0.000 1.027 1177 T HN 0.057 nan 8.240 nan 0.000 0.529 1178 V N 1.096 120.876 119.914 -0.224 0.000 2.392 1178 V HA -0.144 3.975 4.120 -0.002 0.000 0.249 1178 V C 2.859 178.684 176.094 -0.448 0.000 1.059 1178 V CA 2.231 64.354 62.300 -0.295 0.000 1.051 1178 V CB -0.960 30.726 31.823 -0.228 0.000 0.658 1178 V HN 0.986 nan 8.190 nan 0.000 0.455 1179 K N -0.177 119.959 120.400 -0.441 0.000 2.026 1179 K HA -0.222 4.098 4.320 -0.002 0.000 0.208 1179 K C 1.921 178.409 176.600 -0.186 0.000 1.048 1179 K CA 1.850 57.897 56.287 -0.400 0.000 0.929 1179 K CB -0.246 32.073 32.500 -0.302 0.000 0.713 1179 K HN 0.455 nan 8.250 nan 0.000 0.439 1180 D N 0.956 121.194 120.400 -0.270 0.000 2.116 1180 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 1180 D C 2.015 177.843 176.300 -0.787 0.000 0.998 1180 D CA 1.211 54.913 54.000 -0.496 0.000 0.836 1180 D CB -0.179 40.319 40.800 -0.503 0.000 0.951 1180 D HN 0.255 nan 8.370 nan 0.000 0.449 1181 L N 0.518 121.453 121.223 -0.478 0.000 2.046 1181 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 1181 L C 2.619 179.401 176.870 -0.146 0.000 1.077 1181 L CA 0.707 55.390 54.840 -0.261 0.000 0.747 1181 L CB -0.324 41.665 42.059 -0.117 0.000 0.896 1181 L HN 0.018 nan 8.230 nan 0.000 0.432 1182 I N -0.178 120.300 120.570 -0.153 0.000 2.286 1182 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 1182 I C 2.632 178.726 176.117 -0.038 0.000 1.115 1182 I CA 1.364 62.634 61.300 -0.050 0.000 1.392 1182 I CB -0.895 37.074 38.000 -0.050 0.000 1.065 1182 I HN 0.281 nan 8.210 nan 0.000 0.418 1183 G N 0.695 109.433 108.800 -0.103 0.000 2.422 1183 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 1183 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 1183 G C 1.647 176.479 174.900 -0.114 0.000 1.146 1183 G CA 0.464 45.364 45.100 -0.332 0.000 0.769 1183 G HN 0.310 nan 8.290 nan 0.000 0.547 1184 F N 1.232 121.153 119.950 -0.049 0.000 2.126 1184 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 1184 F C 3.006 178.814 175.800 0.012 0.000 1.096 1184 F CA 0.369 58.353 58.000 -0.027 0.000 1.255 1184 F CB -0.223 38.772 39.000 -0.008 0.000 0.997 1184 F HN 0.249 nan 8.300 nan 0.000 0.479 1185 G N 0.285 109.211 108.800 0.210 0.000 2.418 1185 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 1185 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 1185 G C 1.491 176.558 174.900 0.278 0.000 1.158 1185 G CA 0.775 46.008 45.100 0.222 0.000 0.771 1185 G HN 0.237 nan 8.290 nan 0.000 0.545 1186 L N 0.457 121.742 121.223 0.103 0.000 2.046 1186 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 1186 L C 2.873 179.751 176.870 0.014 0.000 1.077 1186 L CA 2.015 56.869 54.840 0.023 0.000 0.747 1186 L CB -0.773 41.177 42.059 -0.183 0.000 0.896 1186 L HN 0.325 nan 8.230 nan 0.000 0.432 1187 Q N -1.232 118.577 119.800 0.015 0.000 2.061 1187 Q HA -0.199 4.140 4.340 -0.002 0.000 0.204 1187 Q C 2.180 178.198 176.000 0.030 0.000 0.984 1187 Q CA 2.070 57.889 55.803 0.026 0.000 0.846 1187 Q CB -0.315 28.454 28.738 0.053 0.000 0.902 1187 Q HN 0.470 nan 8.270 nan 0.000 0.421 1188 V N 0.926 120.893 119.914 0.089 0.000 2.332 1188 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 1188 V C 2.266 178.301 176.094 -0.099 0.000 1.055 1188 V CA 1.863 64.208 62.300 0.075 0.000 1.038 1188 V CB -1.032 30.953 31.823 0.270 0.000 0.651 1188 V HN 0.428 nan 8.190 nan 0.000 0.450 1189 A N -0.297 122.460 122.820 -0.106 0.000 1.940 1189 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 1189 A C 2.286 179.710 177.584 -0.266 0.000 1.176 1189 A CA 2.109 53.930 52.037 -0.360 0.000 0.631 1189 A CB -0.413 18.466 19.000 -0.202 0.000 0.814 1189 A HN 0.579 nan 8.150 nan 0.000 0.446 1190 K N -0.855 119.458 120.400 -0.144 0.000 2.062 1190 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 1190 K C 2.162 178.587 176.600 -0.292 0.000 1.051 1190 K CA 0.917 57.134 56.287 -0.116 0.000 0.941 1190 K CB -0.425 32.097 32.500 0.037 0.000 0.719 1190 K HN 0.440 nan 8.250 nan 0.000 0.440 1191 G N 1.225 109.869 108.800 -0.261 0.000 2.440 1191 G HA2 -0.239 3.721 3.960 -0.002 0.000 0.218 1191 G HA3 -0.239 3.721 3.960 -0.002 0.000 0.218 1191 G C 1.457 176.109 174.900 -0.413 0.000 1.154 1191 G CA 0.719 45.615 45.100 -0.340 0.000 0.767 1191 G HN 0.064 nan 8.290 nan 0.000 0.552 1192 M N 0.401 119.674 119.600 -0.545 0.000 2.254 1192 M HA 0.095 4.574 4.480 -0.002 0.000 0.265 1192 M C 2.275 178.127 176.300 -0.747 0.000 1.066 1192 M CA 0.905 55.683 55.300 -0.871 0.000 1.123 1192 M CB -0.773 30.765 32.600 -1.769 0.000 1.388 1192 M HN 0.306 nan 8.290 nan 0.000 0.425 1193 K N -0.435 119.668 120.400 -0.495 0.000 2.057 1193 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 1193 K C 2.135 178.606 176.600 -0.216 0.000 1.049 1193 K CA 1.505 57.669 56.287 -0.205 0.000 0.931 1193 K CB -0.304 32.134 32.500 -0.104 0.000 0.714 1193 K HN 0.237 nan 8.250 nan 0.000 0.440 1194 Y N 1.549 121.576 120.300 -0.454 0.000 2.114 1194 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 1194 Y C 1.885 177.523 175.900 -0.435 0.000 1.143 1194 Y CA 1.669 59.485 58.100 -0.474 0.000 1.135 1194 Y CB -0.272 37.729 38.460 -0.765 0.000 0.980 1194 Y HN -0.001 nan 8.280 nan 0.000 0.499 1195 L N -0.237 120.766 121.223 -0.367 0.000 2.012 1195 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 1195 L C 2.754 179.481 176.870 -0.239 0.000 1.073 1195 L CA 1.338 55.948 54.840 -0.384 0.000 0.748 1195 L CB -1.021 40.920 42.059 -0.197 0.000 0.891 1195 L HN 0.372 nan 8.230 nan 0.000 0.431 1196 A N -0.192 122.521 122.820 -0.179 0.000 2.015 1196 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 1196 A C 2.490 180.019 177.584 -0.092 0.000 1.163 1196 A CA 1.739 53.744 52.037 -0.054 0.000 0.646 1196 A CB -0.536 18.511 19.000 0.078 0.000 0.806 1196 A HN 0.539 nan 8.150 nan 0.000 0.448 1197 S N -0.787 114.796 115.700 -0.195 0.000 2.428 1197 S HA -0.022 4.447 4.470 -0.002 0.000 0.230 1197 S C 1.441 175.900 174.600 -0.234 0.000 1.014 1197 S CA 0.896 58.978 58.200 -0.197 0.000 0.957 1197 S CB -0.122 62.940 63.200 -0.230 0.000 0.784 1197 S HN 0.350 nan 8.310 nan 0.000 0.499 1198 K N 1.277 121.467 120.400 -0.350 0.000 2.505 1198 K HA 0.178 4.497 4.320 -0.002 0.000 0.192 1198 K C 0.032 176.616 176.600 -0.027 0.000 1.025 1198 K CA 0.029 56.161 56.287 -0.259 0.000 1.086 1198 K CB -0.129 32.044 32.500 -0.545 0.000 0.840 1198 K HN 0.302 nan 8.250 nan 0.000 0.514 1199 K N -0.077 120.314 120.400 -0.016 0.000 3.069 1199 K HA -0.222 4.097 4.320 -0.002 0.000 0.267 1199 K C -0.251 176.426 176.600 0.128 0.000 1.082 1199 K CA 0.537 56.853 56.287 0.049 0.000 0.782 1199 K CB -2.321 30.207 32.500 0.048 0.000 1.230 1199 K HN 0.197 nan 8.250 nan 0.000 0.488 1200 F N 0.616 120.549 119.950 -0.028 0.000 2.415 1200 F HA 0.369 4.895 4.527 -0.002 0.000 0.348 1200 F C 0.199 176.009 175.800 0.018 0.000 1.119 1200 F CA -0.941 57.073 58.000 0.023 0.000 1.069 1200 F CB 1.119 40.153 39.000 0.056 0.000 1.124 1200 F HN -0.162 nan 8.300 nan 0.000 0.472 1201 V N 7.160 126.713 119.914 -0.601 0.000 2.370 1201 V HA 0.084 4.203 4.120 -0.002 0.000 0.279 1201 V C 1.098 176.771 176.094 -0.702 0.000 1.029 1201 V CA -0.380 61.676 62.300 -0.407 0.000 0.870 1201 V CB 0.950 32.676 31.823 -0.162 0.000 0.984 1201 V HN 0.875 nan 8.190 nan 0.000 0.451 1202 H N 5.152 123.989 119.070 -0.389 0.000 2.363 1202 H HA -0.017 4.539 4.556 -0.002 0.000 0.301 1202 H C 1.665 176.909 175.328 -0.139 0.000 1.074 1202 H CA 2.001 57.923 56.048 -0.209 0.000 1.354 1202 H CB 0.401 30.177 29.762 0.022 0.000 1.397 1202 H HN 0.758 nan 8.280 nan 0.000 0.516 1203 R N -1.129 119.420 120.500 0.082 0.000 3.769 1203 R HA -0.185 4.154 4.340 -0.002 0.000 0.443 1203 R C -0.202 176.107 176.300 0.014 0.000 0.647 1203 R CA 1.510 57.522 56.100 -0.147 0.000 1.563 1203 R CB -1.385 28.587 30.300 -0.547 0.000 2.174 1203 R HN 0.324 nan 8.270 nan 0.000 0.403 1204 D N 0.161 120.782 120.400 0.368 0.000 2.940 1204 D HA 0.159 4.798 4.640 -0.002 0.000 0.366 1204 D C -1.135 175.291 176.300 0.210 0.000 1.446 1204 D CA -0.432 53.746 54.000 0.298 0.000 0.780 1204 D CB 0.388 41.347 40.800 0.265 0.000 1.206 1204 D HN 0.035 nan 8.370 nan 0.000 0.454 1205 L N 1.621 122.873 121.223 0.050 0.000 2.477 1205 L HA 0.598 4.937 4.340 -0.002 0.000 0.272 1205 L C -0.395 176.469 176.870 -0.010 0.000 1.157 1205 L CA 0.330 55.084 54.840 -0.143 0.000 0.889 1205 L CB 0.235 42.285 42.059 -0.014 0.000 1.158 1205 L HN 0.219 nan 8.230 nan 0.000 0.473 1206 A N 3.925 126.687 122.820 -0.097 0.000 2.586 1206 A HA 0.717 5.036 4.320 -0.002 0.000 0.290 1206 A C 0.451 178.015 177.584 -0.034 0.000 1.086 1206 A CA -0.142 51.794 52.037 -0.169 0.000 0.665 1206 A CB 0.365 18.857 19.000 -0.847 0.000 1.279 1206 A HN 0.983 nan 8.150 nan 0.000 0.423 1207 A N 0.471 123.325 122.820 0.057 0.000 1.933 1207 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 1207 A C 1.950 179.535 177.584 0.002 0.000 1.175 1207 A CA 1.950 54.022 52.037 0.058 0.000 0.628 1207 A CB -0.653 18.416 19.000 0.115 0.000 0.814 1207 A HN 1.088 nan 8.150 nan 0.000 0.444 1208 R N -0.666 119.810 120.500 -0.040 0.000 2.200 1208 R HA -0.071 4.268 4.340 -0.002 0.000 0.234 1208 R C 0.402 176.698 176.300 -0.007 0.000 1.127 1208 R CA 1.663 57.750 56.100 -0.022 0.000 0.989 1208 R CB -0.472 29.811 30.300 -0.028 0.000 0.869 1208 R HN 0.348 nan 8.270 nan 0.000 0.459 1209 N N -0.150 118.546 118.700 -0.005 0.000 2.235 1209 N HA 0.129 4.868 4.740 -0.002 0.000 0.209 1209 N C -0.827 174.712 175.510 0.049 0.000 1.122 1209 N CA -0.053 53.033 53.050 0.061 0.000 0.845 1209 N CB 0.581 39.148 38.487 0.134 0.000 1.004 1209 N HN 0.156 nan 8.380 nan 0.000 0.499 1210 C N 0.634 119.932 119.300 -0.004 0.000 2.529 1210 C HA 0.650 5.109 4.460 -0.002 0.000 0.329 1210 C C 0.215 175.159 174.990 -0.077 0.000 1.194 1210 C CA -0.760 58.246 59.018 -0.019 0.000 1.779 1210 C CB 1.376 29.104 27.740 -0.020 0.000 2.322 1210 C HN 0.179 nan 8.230 nan 0.000 0.500 1211 M N 1.758 121.296 119.600 -0.103 0.000 2.631 1211 M HA 0.634 5.113 4.480 -0.002 0.000 0.288 1211 M C -1.652 174.521 176.300 -0.211 0.000 1.260 1211 M CA -0.609 54.593 55.300 -0.164 0.000 0.842 1211 M CB 1.769 34.266 32.600 -0.171 0.000 1.743 1211 M HN 0.272 nan 8.290 nan 0.000 0.461 1212 L N 1.379 122.441 121.223 -0.268 0.000 2.365 1212 L HA 0.435 4.774 4.340 -0.002 0.000 0.273 1212 L C -0.202 176.513 176.870 -0.260 0.000 1.000 1212 L CA -0.411 54.244 54.840 -0.309 0.000 0.819 1212 L CB 1.441 43.190 42.059 -0.517 0.000 1.284 1212 L HN 0.655 nan 8.230 nan 0.000 0.418 1213 D N 1.397 121.659 120.400 -0.230 0.000 2.469 1213 D HA 0.055 4.694 4.640 -0.002 0.000 0.278 1213 D C 0.930 177.078 176.300 -0.254 0.000 1.231 1213 D CA -0.264 53.600 54.000 -0.227 0.000 1.075 1213 D CB 0.315 41.017 40.800 -0.163 0.000 1.121 1213 D HN 0.585 nan 8.370 nan 0.000 0.571 1214 E N 0.124 120.183 120.200 -0.235 0.000 2.204 1214 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 1214 E C 0.774 177.129 176.600 -0.408 0.000 0.989 1214 E CA 1.071 57.309 56.400 -0.270 0.000 0.824 1214 E CB -0.338 29.279 29.700 -0.138 0.000 0.756 1214 E HN 0.518 nan 8.360 nan 0.000 0.477 1215 K N -0.013 120.222 120.400 -0.276 0.000 2.446 1215 K HA 0.146 4.465 4.320 -0.002 0.000 0.203 1215 K C -0.612 175.977 176.600 -0.018 0.000 1.027 1215 K CA -0.194 56.011 56.287 -0.137 0.000 1.166 1215 K CB -0.189 32.300 32.500 -0.018 0.000 0.869 1215 K HN -0.029 nan 8.250 nan 0.000 0.504 1216 F N -0.208 119.712 119.950 -0.050 0.000 3.084 1216 F HA -0.261 4.265 4.527 -0.002 0.000 0.286 1216 F C 0.017 175.747 175.800 -0.117 0.000 0.855 1216 F CA 0.470 58.370 58.000 -0.167 0.000 1.091 1216 F CB -2.778 36.149 39.000 -0.121 0.000 1.177 1216 F HN -0.080 nan 8.300 nan 0.000 0.542 1217 T N 1.482 116.030 114.554 -0.009 0.000 2.779 1217 T HA 0.455 4.804 4.350 -0.002 0.000 0.296 1217 T C 0.564 175.217 174.700 -0.079 0.000 0.938 1217 T CA -0.387 61.702 62.100 -0.017 0.000 1.119 1217 T CB 1.044 69.890 68.868 -0.037 0.000 0.891 1217 T HN 0.064 nan 8.240 nan 0.000 0.526 1218 V N 5.321 125.202 119.914 -0.056 0.000 2.530 1218 V HA 0.329 4.448 4.120 -0.002 0.000 0.282 1218 V C 0.352 176.415 176.094 -0.051 0.000 1.048 1218 V CA -0.328 61.911 62.300 -0.103 0.000 0.997 1218 V CB 0.811 32.585 31.823 -0.081 0.000 0.987 1218 V HN 0.739 nan 8.190 nan 0.000 0.477 1219 K N 3.265 123.629 120.400 -0.059 0.000 2.426 1219 K HA 0.540 4.859 4.320 -0.002 0.000 0.254 1219 K C -1.116 175.497 176.600 0.021 0.000 0.936 1219 K CA -0.793 55.488 56.287 -0.010 0.000 0.801 1219 K CB 2.412 34.906 32.500 -0.010 0.000 1.139 1219 K HN 0.430 nan 8.250 nan 0.000 0.424 1220 V N 3.146 123.088 119.914 0.047 0.000 2.493 1220 V HA 0.154 4.273 4.120 -0.002 0.000 0.292 1220 V C 0.394 176.656 176.094 0.281 0.000 1.016 1220 V CA 0.448 62.803 62.300 0.092 0.000 1.097 1220 V CB 0.348 32.174 31.823 0.004 0.000 0.947 1220 V HN 0.974 nan 8.190 nan 0.000 0.479 1221 A N 3.793 126.805 122.820 0.319 0.000 3.042 1221 A HA 0.692 5.011 4.320 -0.002 0.000 0.229 1221 A C 0.461 178.379 177.584 0.557 0.000 1.185 1221 A CA 0.092 52.353 52.037 0.373 0.000 0.844 1221 A CB 0.175 19.240 19.000 0.110 0.000 1.403 1221 A HN 0.907 nan 8.150 nan 0.000 0.555 1222 D N -2.018 118.571 120.400 0.315 0.000 2.689 1222 D HA -0.146 4.493 4.640 -0.002 0.000 0.237 1222 D C -0.445 176.050 176.300 0.325 0.000 1.148 1222 D CA 1.626 55.842 54.000 0.359 0.000 0.656 1222 D CB -1.698 39.360 40.800 0.430 0.000 1.050 1222 D HN 1.203 nan 8.370 nan 0.000 0.426 1223 F N -2.448 117.563 119.950 0.102 0.000 2.626 1223 F HA 0.730 5.256 4.527 -0.001 0.000 0.311 1223 F C 1.169 176.998 175.800 0.047 0.000 1.088 1223 F CA 0.060 58.084 58.000 0.041 0.000 0.949 1223 F CB 1.090 40.153 39.000 0.106 0.000 1.322 1223 F HN 0.237 nan 8.300 nan 0.000 0.461 1224 G N 1.458 110.343 108.800 0.141 0.000 2.591 1224 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.298 1224 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.298 1224 G C 0.497 175.322 174.900 -0.124 0.000 1.195 1224 G CA 0.380 45.446 45.100 -0.056 0.000 0.989 1224 G HN 1.069 nan 8.290 nan 0.000 0.551 1225 L N 1.397 122.482 121.223 -0.229 0.000 2.465 1225 L HA 0.276 4.615 4.340 -0.002 0.000 0.224 1225 L C 3.075 179.904 176.870 -0.068 0.000 1.145 1225 L CA 1.293 56.025 54.840 -0.179 0.000 0.834 1225 L CB -0.467 41.413 42.059 -0.297 0.000 0.944 1225 L HN 0.684 nan 8.230 nan 0.000 0.451 1226 A N 0.234 122.985 122.820 -0.114 0.000 2.218 1226 A HA 0.168 4.487 4.320 -0.002 0.000 0.209 1226 A C 1.636 179.313 177.584 0.154 0.000 1.168 1226 A CA 0.197 52.237 52.037 0.005 0.000 0.804 1226 A CB -0.500 18.433 19.000 -0.112 0.000 0.834 1226 A HN 0.322 nan 8.150 nan 0.000 0.482 1227 R N 0.576 121.139 120.500 0.105 0.000 2.522 1227 R HA 0.448 4.787 4.340 -0.002 0.000 0.284 1227 R C -0.336 176.057 176.300 0.156 0.000 1.032 1227 R CA 0.668 56.858 56.100 0.150 0.000 1.049 1227 R CB -0.432 29.939 30.300 0.117 0.000 0.956 1227 R HN 0.512 nan 8.270 nan 0.000 0.422 1228 D N 0.996 121.371 120.400 -0.042 0.000 2.769 1228 D HA 0.245 4.884 4.640 -0.002 0.000 0.309 1228 D C -1.018 174.909 176.300 -0.622 0.000 1.315 1228 D CA -0.584 53.141 54.000 -0.458 0.000 0.780 1228 D CB 1.066 41.319 40.800 -0.911 0.000 1.312 1228 D HN 0.469 nan 8.370 nan 0.000 0.437 1229 M N 2.319 121.416 119.600 -0.838 0.000 2.080 1229 M HA 0.254 4.733 4.480 -0.002 0.000 0.350 1229 M C -0.324 175.668 176.300 -0.514 0.000 1.143 1229 M CA -0.367 54.468 55.300 -0.775 0.000 1.064 1229 M CB 0.927 32.907 32.600 -1.034 0.000 1.429 1229 M HN 0.345 nan 8.290 nan 0.000 0.418 1230 Y N -0.515 119.734 120.300 -0.085 0.000 2.500 1230 Y HA 0.128 4.677 4.550 -0.001 0.000 0.270 1230 Y C 0.702 176.629 175.900 0.046 0.000 1.134 1230 Y CA 0.076 58.165 58.100 -0.019 0.000 1.293 1230 Y CB 0.484 38.944 38.460 0.000 0.000 1.063 1230 Y HN 0.470 nan 8.280 nan 0.000 0.534 1231 D N -0.129 120.420 120.400 0.248 0.000 2.346 1231 D HA 0.204 4.843 4.640 -0.002 0.000 0.255 1231 D C 0.907 177.388 176.300 0.302 0.000 1.276 1231 D CA 0.080 54.236 54.000 0.259 0.000 0.941 1231 D CB 0.818 41.816 40.800 0.330 0.000 1.199 1231 D HN 0.142 nan 8.370 nan 0.000 0.537 1232 K N 2.232 122.716 120.400 0.140 0.000 2.360 1232 K HA -0.150 4.169 4.320 -0.002 0.000 0.201 1232 K C 1.532 178.216 176.600 0.140 0.000 1.046 1232 K CA 1.486 57.843 56.287 0.116 0.000 0.945 1232 K CB -0.527 31.963 32.500 -0.018 0.000 0.750 1232 K HN 0.594 nan 8.250 nan 0.000 0.464 1233 E N -0.956 119.247 120.200 0.005 0.000 2.130 1233 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 1233 E C 0.499 176.928 176.600 -0.284 0.000 0.998 1233 E CA 1.310 57.576 56.400 -0.222 0.000 0.806 1233 E CB -0.124 29.294 29.700 -0.471 0.000 0.738 1233 E HN 0.819 nan 8.360 nan 0.000 0.459 1234 Y N -1.140 119.209 120.300 0.082 0.000 2.583 1234 Y HA 0.172 4.721 4.550 -0.002 0.000 0.294 1234 Y C -0.734 174.948 175.900 -0.363 0.000 1.170 1234 Y CA -0.019 58.031 58.100 -0.085 0.000 1.265 1234 Y CB 0.097 38.463 38.460 -0.158 0.000 1.119 1234 Y HN -0.043 nan 8.280 nan 0.000 0.522 1235 Y N -1.119 119.237 120.300 0.094 0.000 2.361 1235 Y HA 0.552 5.101 4.550 -0.001 0.000 0.337 1235 Y C 0.109 176.038 175.900 0.047 0.000 0.965 1235 Y CA -1.025 57.110 58.100 0.059 0.000 1.091 1235 Y CB 1.822 40.281 38.460 -0.002 0.000 1.182 1235 Y HN -0.244 nan 8.280 nan 0.000 0.450 1236 S N 1.892 117.706 115.700 0.190 0.000 2.503 1236 S HA 0.530 4.999 4.470 -0.002 0.000 0.301 1236 S C -0.751 174.044 174.600 0.325 0.000 1.087 1236 S CA -0.853 57.470 58.200 0.205 0.000 1.042 1236 S CB 1.664 64.949 63.200 0.142 0.000 1.043 1236 S HN 0.345 nan 8.310 nan 0.000 0.489 1237 V N 3.763 123.842 119.914 0.275 0.000 2.470 1237 V HA 0.151 4.270 4.120 -0.002 0.000 0.276 1237 V C 0.499 176.751 176.094 0.262 0.000 1.040 1237 V CA -0.146 62.295 62.300 0.235 0.000 1.008 1237 V CB -0.100 31.795 31.823 0.120 0.000 0.990 1237 V HN 0.875 nan 8.190 nan 0.000 0.477 1241 T N 0.261 115.004 114.554 0.316 0.000 2.771 1241 T HA 0.630 4.979 4.350 -0.002 0.000 0.281 1241 T C 1.407 176.213 174.700 0.177 0.000 0.982 1241 T CA 0.040 62.242 62.100 0.169 0.000 0.978 1241 T CB 1.176 70.111 68.868 0.111 0.000 0.930 1241 T HN 1.582 nan 8.240 nan 0.000 0.447 1242 G N 1.936 110.806 108.800 0.116 0.000 2.657 1242 G HA2 0.307 4.266 3.960 -0.002 0.000 0.210 1242 G HA3 0.307 4.266 3.960 -0.002 0.000 0.210 1242 G C 0.913 175.892 174.900 0.132 0.000 1.145 1242 G CA 0.603 45.767 45.100 0.107 0.000 0.776 1242 G HN 1.276 nan 8.290 nan 0.000 0.540 1243 A N 0.187 123.102 122.820 0.158 0.000 2.567 1243 A HA 0.331 4.650 4.320 -0.002 0.000 0.240 1243 A C 0.506 178.215 177.584 0.207 0.000 1.053 1243 A CA 0.279 52.416 52.037 0.167 0.000 0.755 1243 A CB 0.220 19.324 19.000 0.173 0.000 0.978 1243 A HN 0.369 nan 8.150 nan 0.000 0.507 1244 K N 2.630 123.129 120.400 0.164 0.000 2.266 1244 K HA 0.476 4.795 4.320 -0.002 0.000 0.274 1244 K C -1.027 175.746 176.600 0.288 0.000 1.090 1244 K CA 0.167 56.565 56.287 0.186 0.000 0.925 1244 K CB 0.673 33.202 32.500 0.049 0.000 1.225 1244 K HN 0.617 nan 8.250 nan 0.000 0.458 1245 L N 4.372 125.789 121.223 0.323 0.000 2.334 1245 L HA 0.453 4.792 4.340 -0.002 0.000 0.273 1245 L C -2.009 174.968 176.870 0.178 0.000 1.013 1245 L CA -2.348 52.677 54.840 0.308 0.000 0.816 1245 L CB 1.596 43.835 42.059 0.301 0.000 1.278 1245 L HN 0.398 nan 8.230 nan 0.000 0.431 1246 P HA 0.029 nan 4.420 nan 0.000 0.225 1246 P C 0.997 178.375 177.300 0.130 0.000 1.813 1246 P CA -0.260 62.786 63.100 -0.091 0.000 1.013 1246 P CB 0.244 31.844 31.700 -0.166 0.000 1.961 1247 V N 0.541 120.445 119.914 -0.017 0.000 2.453 1247 V HA -0.250 3.869 4.120 -0.002 0.000 0.252 1247 V C 1.801 177.840 176.094 -0.091 0.000 1.068 1247 V CA 1.453 63.651 62.300 -0.169 0.000 1.070 1247 V CB -1.384 30.111 31.823 -0.547 0.000 0.664 1247 V HN 0.180 nan 8.190 nan 0.000 0.461 1248 K N -1.198 119.226 120.400 0.039 0.000 2.486 1248 K HA 0.017 4.336 4.320 -0.002 0.000 0.194 1248 K C 1.580 178.091 176.600 -0.148 0.000 1.033 1248 K CA 1.030 57.249 56.287 -0.113 0.000 1.004 1248 K CB -0.093 32.306 32.500 -0.167 0.000 0.798 1248 K HN 0.672 nan 8.250 nan 0.000 0.495 1249 W N 0.347 121.693 121.300 0.076 0.000 3.127 1249 W HA 0.264 4.923 4.660 -0.001 0.000 0.344 1249 W C 0.238 176.889 176.519 0.220 0.000 1.151 1249 W CA -0.428 57.035 57.345 0.196 0.000 1.765 1249 W CB 0.307 29.853 29.460 0.143 0.000 1.085 1249 W HN -0.024 nan 8.180 nan 0.000 0.596 1250 M N 0.408 120.118 119.600 0.184 0.000 2.314 1250 M HA 0.414 4.893 4.480 -0.002 0.000 0.342 1250 M C 0.598 176.498 176.300 -0.666 0.000 1.171 1250 M CA -0.241 55.026 55.300 -0.055 0.000 1.098 1250 M CB 1.358 33.932 32.600 -0.043 0.000 1.559 1250 M HN -0.261 nan 8.290 nan 0.000 0.459 1251 A N 2.484 124.824 122.820 -0.799 0.000 2.386 1251 A HA 0.268 4.587 4.320 -0.002 0.000 0.248 1251 A C 1.054 178.053 177.584 -0.977 0.000 1.082 1251 A CA -0.395 50.809 52.037 -1.389 0.000 0.789 1251 A CB 0.163 18.843 19.000 -0.534 0.000 1.025 1251 A HN 1.051 nan 8.150 nan 0.000 0.490 1252 L N 0.582 121.157 121.223 -1.079 0.000 2.010 1252 L HA -0.271 4.068 4.340 -0.002 0.000 0.219 1252 L C 2.859 179.540 176.870 -0.315 0.000 1.077 1252 L CA 2.234 56.767 54.840 -0.512 0.000 0.773 1252 L CB -0.393 41.489 42.059 -0.296 0.000 0.892 1252 L HN 0.994 nan 8.230 nan 0.000 0.436 1253 E N -0.793 119.245 120.200 -0.269 0.000 2.204 1253 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 1253 E C 1.989 178.449 176.600 -0.233 0.000 0.989 1253 E CA 1.589 57.878 56.400 -0.186 0.000 0.824 1253 E CB -0.321 29.305 29.700 -0.123 0.000 0.756 1253 E HN 0.401 nan 8.360 nan 0.000 0.477 1254 S N 1.035 116.538 115.700 -0.329 0.000 2.406 1254 S HA 0.063 4.532 4.470 -0.002 0.000 0.228 1254 S C 2.105 176.489 174.600 -0.359 0.000 1.020 1254 S CA 0.608 58.531 58.200 -0.463 0.000 0.965 1254 S CB -0.201 62.603 63.200 -0.661 0.000 0.798 1254 S HN 0.194 nan 8.310 nan 0.000 0.488 1255 L N 1.087 122.156 121.223 -0.257 0.000 2.131 1255 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 1255 L C 2.600 179.451 176.870 -0.032 0.000 1.092 1255 L CA 1.170 55.953 54.840 -0.095 0.000 0.759 1255 L CB -0.395 41.604 42.059 -0.099 0.000 0.903 1255 L HN 0.313 nan 8.230 nan 0.000 0.435 1256 Q N -0.958 118.785 119.800 -0.094 0.000 2.096 1256 Q HA -0.115 4.224 4.340 -0.002 0.000 0.197 1256 Q C 2.122 178.068 176.000 -0.089 0.000 0.964 1256 Q CA 1.951 57.715 55.803 -0.064 0.000 0.838 1256 Q CB 0.116 28.813 28.738 -0.069 0.000 0.906 1256 Q HN 0.582 nan 8.270 nan 0.000 0.444 1257 T N -4.097 110.374 114.554 -0.139 0.000 2.990 1257 T HA 0.123 4.472 4.350 -0.002 0.000 0.250 1257 T C 0.539 175.137 174.700 -0.171 0.000 1.041 1257 T CA -0.059 61.960 62.100 -0.134 0.000 1.010 1257 T CB 0.357 69.153 68.868 -0.119 0.000 1.003 1257 T HN 0.185 nan 8.240 nan 0.000 0.499 1258 Q N 0.154 119.803 119.800 -0.252 0.000 2.468 1258 Q HA -0.165 4.174 4.340 -0.002 0.000 0.256 1258 Q C 0.111 175.944 176.000 -0.279 0.000 0.984 1258 Q CA 1.081 56.717 55.803 -0.279 0.000 1.110 1258 Q CB -2.140 26.519 28.738 -0.133 0.000 1.527 1258 Q HN 0.877 nan 8.270 nan 0.000 0.535 1259 K N 0.565 120.767 120.400 -0.330 0.000 2.185 1259 K HA 0.672 4.991 4.320 -0.002 0.000 0.269 1259 K C -0.800 175.589 176.600 -0.350 0.000 0.987 1259 K CA -0.119 56.056 56.287 -0.188 0.000 0.865 1259 K CB 0.650 33.095 32.500 -0.092 0.000 1.090 1259 K HN 0.160 nan 8.250 nan 0.000 0.450 1260 F N 1.213 121.162 119.950 -0.001 0.000 2.458 1260 F HA 0.599 5.125 4.527 -0.002 0.000 0.336 1260 F C 1.068 176.873 175.800 0.008 0.000 1.114 1260 F CA -0.345 57.661 58.000 0.011 0.000 0.987 1260 F CB 2.820 41.831 39.000 0.020 0.000 1.130 1260 F HN 0.710 nan 8.300 nan 0.000 0.458 1261 T N -2.354 112.308 114.554 0.180 0.000 2.864 1261 T HA 0.290 4.639 4.350 -0.002 0.000 0.289 1261 T C 0.731 175.518 174.700 0.146 0.000 1.082 1261 T CA -0.599 61.573 62.100 0.119 0.000 1.009 1261 T CB 1.466 70.374 68.868 0.068 0.000 1.234 1261 T HN 0.416 nan 8.240 nan 0.000 0.526 1262 T N 0.792 115.417 114.554 0.118 0.000 2.803 1262 T HA -0.055 4.294 4.350 -0.002 0.000 0.269 1262 T C 1.772 176.563 174.700 0.152 0.000 1.052 1262 T CA 1.012 63.212 62.100 0.167 0.000 1.136 1262 T CB -0.270 68.683 68.868 0.141 0.000 0.864 1262 T HN 0.463 nan 8.240 nan 0.000 0.467 1263 K N 1.514 121.969 120.400 0.091 0.000 2.211 1263 K HA 0.032 4.351 4.320 -0.002 0.000 0.203 1263 K C 2.657 179.351 176.600 0.156 0.000 1.050 1263 K CA 1.127 57.455 56.287 0.069 0.000 0.945 1263 K CB -0.484 32.043 32.500 0.044 0.000 0.732 1263 K HN 0.543 nan 8.250 nan 0.000 0.451 1264 S N 0.771 116.579 115.700 0.180 0.000 2.436 1264 S HA -0.070 4.399 4.470 -0.002 0.000 0.228 1264 S C 1.400 176.214 174.600 0.357 0.000 1.014 1264 S CA 0.702 59.044 58.200 0.238 0.000 0.950 1264 S CB -0.016 63.264 63.200 0.134 0.000 0.784 1264 S HN 0.086 nan 8.310 nan 0.000 0.504 1265 D N 1.836 122.446 120.400 0.351 0.000 2.144 1265 D HA -0.027 4.612 4.640 -0.002 0.000 0.199 1265 D C 2.041 178.655 176.300 0.523 0.000 0.984 1265 D CA 0.844 55.111 54.000 0.445 0.000 0.834 1265 D CB -0.468 40.613 40.800 0.468 0.000 0.955 1265 D HN 0.320 nan 8.370 nan 0.000 0.465 1266 V N 0.756 120.835 119.914 0.275 0.000 2.343 1266 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 1266 V C 2.156 178.432 176.094 0.304 0.000 1.051 1266 V CA 1.208 63.528 62.300 0.033 0.000 1.036 1266 V CB -0.407 31.247 31.823 -0.280 0.000 0.654 1266 V HN 0.387 nan 8.190 nan 0.000 0.451 1267 W N 1.180 122.612 121.300 0.221 0.000 2.335 1267 W HA -0.210 4.449 4.660 -0.001 0.000 0.311 1267 W C 2.577 179.368 176.519 0.452 0.000 1.213 1267 W CA 2.184 59.746 57.345 0.361 0.000 1.274 1267 W CB -0.689 28.960 29.460 0.315 0.000 1.148 1267 W HN 0.328 nan 8.180 nan 0.000 0.498 1268 S N 0.749 116.919 115.700 0.783 0.000 2.370 1268 S HA -0.259 4.210 4.470 -0.002 0.000 0.226 1268 S C 1.583 176.546 174.600 0.604 0.000 1.033 1268 S CA 1.740 60.362 58.200 0.704 0.000 1.011 1268 S CB -1.121 62.429 63.200 0.583 0.000 0.852 1268 S HN 0.330 nan 8.310 nan 0.000 0.457 1269 F N 2.588 122.778 119.950 0.399 0.000 2.134 1269 F HA -0.019 4.507 4.527 -0.002 0.000 0.299 1269 F C 2.257 178.185 175.800 0.214 0.000 1.097 1269 F CA 1.197 59.386 58.000 0.315 0.000 1.264 1269 F CB -1.022 38.215 39.000 0.394 0.000 1.001 1269 F HN 0.203 nan 8.300 nan 0.000 0.479 1270 G N 0.024 108.834 108.800 0.018 0.000 2.440 1270 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 1270 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 1270 G C 1.738 176.710 174.900 0.122 0.000 1.154 1270 G CA 1.298 46.204 45.100 -0.323 0.000 0.767 1270 G HN 0.345 nan 8.290 nan 0.000 0.552 1271 V N 0.867 121.069 119.914 0.479 0.000 2.343 1271 V HA -0.134 3.985 4.120 -0.002 0.000 0.247 1271 V C 2.678 178.959 176.094 0.313 0.000 1.051 1271 V CA 1.604 64.119 62.300 0.358 0.000 1.036 1271 V CB -0.512 31.334 31.823 0.039 0.000 0.654 1271 V HN 0.395 nan 8.190 nan 0.000 0.451 1272 L N -0.580 120.814 121.223 0.285 0.000 2.012 1272 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 1272 L C 2.367 179.271 176.870 0.057 0.000 1.073 1272 L CA 1.708 56.678 54.840 0.217 0.000 0.748 1272 L CB -0.211 41.955 42.059 0.178 0.000 0.891 1272 L HN 0.236 nan 8.230 nan 0.000 0.431 1273 L N -1.595 119.530 121.223 -0.164 0.000 2.042 1273 L HA -0.284 4.055 4.340 -0.002 0.000 0.210 1273 L C 2.366 179.261 176.870 0.042 0.000 1.076 1273 L CA 1.934 56.675 54.840 -0.164 0.000 0.749 1273 L CB -0.735 41.120 42.059 -0.340 0.000 0.893 1273 L HN 0.521 nan 8.230 nan 0.000 0.432 1274 W N 1.332 122.626 121.300 -0.010 0.000 2.358 1274 W HA -0.200 4.459 4.660 -0.002 0.000 0.303 1274 W C 2.463 178.999 176.519 0.028 0.000 1.208 1274 W CA 1.734 59.113 57.345 0.056 0.000 1.274 1274 W CB -0.010 29.530 29.460 0.134 0.000 1.138 1274 W HN 0.095 nan 8.180 nan 0.000 0.515 1275 E N 0.156 120.537 120.200 0.300 0.000 2.058 1275 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 1275 E C 2.188 178.786 176.600 -0.004 0.000 0.997 1275 E CA 1.909 58.403 56.400 0.156 0.000 0.801 1275 E CB -0.773 29.090 29.700 0.272 0.000 0.746 1275 E HN 0.354 nan 8.360 nan 0.000 0.450 1276 L N 0.268 121.510 121.223 0.031 0.000 2.012 1276 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 1276 L C 2.465 179.304 176.870 -0.051 0.000 1.073 1276 L CA 0.864 55.722 54.840 0.031 0.000 0.748 1276 L CB -0.297 41.800 42.059 0.062 0.000 0.891 1276 L HN 0.245 nan 8.230 nan 0.000 0.431 1277 M N -0.888 118.638 119.600 -0.124 0.000 2.492 1277 M HA -0.044 4.436 4.480 -0.002 0.000 0.262 1277 M C 2.063 178.224 176.300 -0.233 0.000 1.090 1277 M CA 1.342 56.550 55.300 -0.154 0.000 1.110 1277 M CB -1.419 31.102 32.600 -0.133 0.000 1.407 1277 M HN 0.373 nan 8.290 nan 0.000 0.470 1278 T N -3.336 110.988 114.554 -0.383 0.000 3.086 1278 T HA 0.244 4.593 4.350 -0.002 0.000 0.250 1278 T C 0.761 175.337 174.700 -0.208 0.000 1.074 1278 T CA -0.341 61.515 62.100 -0.407 0.000 0.988 1278 T CB -0.052 68.329 68.868 -0.812 0.000 0.988 1278 T HN 0.400 nan 8.240 nan 0.000 0.530 1279 R N 0.860 121.281 120.500 -0.130 0.000 3.333 1279 R HA -0.144 4.195 4.340 -0.002 0.000 0.256 1279 R C 0.948 177.234 176.300 -0.024 0.000 1.010 1279 R CA 0.429 56.498 56.100 -0.051 0.000 0.680 1279 R CB -2.229 28.039 30.300 -0.053 0.000 1.102 1279 R HN 0.943 nan 8.270 nan 0.000 0.440 1280 G N -1.704 107.087 108.800 -0.016 0.000 2.165 1280 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.226 1280 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.226 1280 G C 0.186 175.127 174.900 0.068 0.000 1.035 1280 G CA 0.070 45.200 45.100 0.051 0.000 0.744 1280 G HN 0.828 nan 8.290 nan 0.000 0.501 1281 A N 0.736 123.565 122.820 0.015 0.000 2.425 1281 A HA 0.681 5.000 4.320 -0.002 0.000 0.249 1281 A C -1.064 176.681 177.584 0.267 0.000 1.084 1281 A CA -0.695 51.399 52.037 0.095 0.000 0.781 1281 A CB 0.328 19.326 19.000 -0.004 0.000 1.019 1281 A HN 0.323 nan 8.150 nan 0.000 0.490 1282 P HA 0.207 nan 4.420 nan 0.000 0.271 1282 P C -2.696 174.691 177.300 0.145 0.000 1.226 1282 P CA -0.982 62.259 63.100 0.235 0.000 0.765 1282 P CB 0.243 32.117 31.700 0.290 0.000 0.835 1283 P HA 0.069 nan 4.420 nan 0.000 0.275 1283 P C -0.554 176.465 177.300 -0.467 0.000 1.227 1283 P CA -0.186 62.489 63.100 -0.708 0.000 0.781 1283 P CB 0.056 31.105 31.700 -1.085 0.000 0.906 1284 Y N 0.735 120.753 120.300 -0.470 0.000 2.988 1284 Y HA -0.168 4.381 4.550 -0.002 0.000 0.193 1284 Y C -1.098 174.646 175.900 -0.261 0.000 1.388 1284 Y CA -0.114 57.728 58.100 -0.430 0.000 0.904 1284 Y CB -2.529 35.582 38.460 -0.581 0.000 1.297 1284 Y HN 0.444 nan 8.280 nan 0.000 0.432 1285 P HA -0.099 nan 4.420 nan 0.000 0.225 1285 P C 0.639 177.937 177.300 -0.002 0.000 1.156 1285 P CA 1.373 64.485 63.100 0.020 0.000 0.787 1285 P CB 0.419 32.151 31.700 0.054 0.000 0.802 1286 D N -0.234 120.148 120.400 -0.030 0.000 2.358 1286 D HA 0.126 4.765 4.640 -0.002 0.000 0.224 1286 D C 0.081 176.338 176.300 -0.072 0.000 1.123 1286 D CA 0.108 54.094 54.000 -0.023 0.000 0.833 1286 D CB 0.798 41.606 40.800 0.014 0.000 0.946 1286 D HN 0.057 nan 8.370 nan 0.000 0.505 1287 V N 1.148 120.973 119.914 -0.149 0.000 2.513 1287 V HA 0.246 4.365 4.120 -0.002 0.000 0.299 1287 V C 0.124 176.149 176.094 -0.115 0.000 1.035 1287 V CA -0.937 61.239 62.300 -0.207 0.000 0.889 1287 V CB 1.910 33.446 31.823 -0.479 0.000 0.988 1287 V HN -0.110 nan 8.190 nan 0.000 0.440 1288 N N 3.487 122.144 118.700 -0.072 0.000 2.462 1288 N HA 0.432 5.171 4.740 -0.002 0.000 0.242 1288 N C 0.759 176.252 175.510 -0.028 0.000 1.010 1288 N CA 0.814 53.846 53.050 -0.031 0.000 0.939 1288 N CB 1.005 39.491 38.487 -0.002 0.000 1.127 1288 N HN 1.091 nan 8.380 nan 0.000 0.509 1289 T N -0.125 114.406 114.554 -0.039 0.000 13.618 1289 T HA -0.398 3.951 4.350 -0.002 0.000 0.415 1289 T C 1.121 175.753 174.700 -0.113 0.000 1.445 1289 T CA 1.277 63.345 62.100 -0.054 0.000 2.324 1289 T CB -1.259 67.643 68.868 0.057 0.000 2.756 1289 T HN 0.288 nan 8.240 nan 0.000 0.458 1290 F N 2.714 122.651 119.950 -0.023 0.000 2.699 1290 F HA 0.252 4.778 4.527 -0.002 0.000 0.298 1290 F C 2.240 178.014 175.800 -0.044 0.000 1.154 1290 F CA 0.897 58.882 58.000 -0.025 0.000 1.457 1290 F CB -0.406 38.594 39.000 -0.000 0.000 1.106 1290 F HN 0.540 nan 8.300 nan 0.000 0.585 1291 D N -0.098 120.356 120.400 0.090 0.000 2.371 1291 D HA -0.111 4.528 4.640 -0.002 0.000 0.234 1291 D C 2.096 178.386 176.300 -0.017 0.000 1.049 1291 D CA 0.346 54.371 54.000 0.041 0.000 0.907 1291 D CB -0.191 40.626 40.800 0.027 0.000 0.891 1291 D HN 0.212 nan 8.370 nan 0.000 0.531 1292 I N -0.381 120.128 120.570 -0.101 0.000 2.353 1292 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 1292 I C 1.956 178.001 176.117 -0.120 0.000 1.119 1292 I CA 1.329 62.493 61.300 -0.226 0.000 1.417 1292 I CB -0.429 37.323 38.000 -0.414 0.000 1.078 1292 I HN -0.059 nan 8.210 nan 0.000 0.421 1293 T N -0.141 114.378 114.554 -0.059 0.000 2.746 1293 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 1293 T C 2.043 176.741 174.700 -0.003 0.000 1.039 1293 T CA 1.830 63.910 62.100 -0.034 0.000 1.142 1293 T CB -0.435 68.439 68.868 0.009 0.000 0.866 1293 T HN 0.187 nan 8.240 nan 0.000 0.444 1294 V N 0.468 120.395 119.914 0.022 0.000 2.255 1294 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 1294 V C 1.993 178.110 176.094 0.038 0.000 1.051 1294 V CA 1.837 64.154 62.300 0.028 0.000 1.018 1294 V CB -0.788 31.058 31.823 0.037 0.000 0.641 1294 V HN 0.497 nan 8.190 nan 0.000 0.445 1295 Y N 0.426 120.677 120.300 -0.082 0.000 2.114 1295 Y HA -0.279 4.270 4.550 -0.002 0.000 0.282 1295 Y C 2.252 178.101 175.900 -0.085 0.000 1.165 1295 Y CA 1.941 59.987 58.100 -0.090 0.000 1.148 1295 Y CB -0.249 38.125 38.460 -0.142 0.000 0.972 1295 Y HN 0.139 nan 8.280 nan 0.000 0.504 1296 L N -0.556 120.700 121.223 0.055 0.000 2.056 1296 L HA -0.234 4.105 4.340 -0.002 0.000 0.207 1296 L C 2.326 179.177 176.870 -0.031 0.000 1.078 1296 L CA 1.126 55.969 54.840 0.006 0.000 0.749 1296 L CB -0.569 41.515 42.059 0.041 0.000 0.901 1296 L HN 0.269 nan 8.230 nan 0.000 0.433 1297 L N -0.573 120.635 121.223 -0.026 0.000 2.456 1297 L HA -0.161 4.178 4.340 -0.002 0.000 0.224 1297 L C 2.310 179.152 176.870 -0.046 0.000 1.148 1297 L CA 0.604 55.430 54.840 -0.024 0.000 0.825 1297 L CB -0.340 41.710 42.059 -0.015 0.000 0.937 1297 L HN 0.379 nan 8.230 nan 0.000 0.450 1298 Q N 0.128 119.876 119.800 -0.087 0.000 2.437 1298 Q HA -0.010 4.329 4.340 -0.002 0.000 0.210 1298 Q C 1.108 177.044 176.000 -0.107 0.000 0.972 1298 Q CA 0.667 56.405 55.803 -0.108 0.000 0.903 1298 Q CB 0.144 28.782 28.738 -0.166 0.000 0.967 1298 Q HN 0.571 nan 8.270 nan 0.000 0.486 1299 G N 1.122 109.864 108.800 -0.097 0.000 2.288 1299 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.205 1299 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.205 1299 G C -0.566 174.276 174.900 -0.096 0.000 1.071 1299 G CA -0.513 44.544 45.100 -0.071 0.000 0.788 1299 G HN 0.123 nan 8.290 nan 0.000 0.491 1300 R N -0.438 119.978 120.500 -0.139 0.000 2.711 1300 R HA 0.860 5.199 4.340 -0.002 0.000 0.284 1300 R C -0.035 176.232 176.300 -0.055 0.000 0.968 1300 R CA -0.973 55.027 56.100 -0.167 0.000 0.924 1300 R CB 1.556 31.561 30.300 -0.492 0.000 1.162 1300 R HN 0.156 nan 8.270 nan 0.000 0.465 1301 R N 1.223 121.712 120.500 -0.019 0.000 2.836 1301 R HA 0.406 4.745 4.340 -0.002 0.000 0.269 1301 R C -0.561 175.685 176.300 -0.091 0.000 1.010 1301 R CA -1.205 54.839 56.100 -0.093 0.000 0.930 1301 R CB 1.011 31.302 30.300 -0.015 0.000 1.218 1301 R HN 0.433 nan 8.270 nan 0.000 0.473 1302 L N 2.172 123.129 121.223 -0.443 0.000 2.525 1302 L HA 0.087 4.426 4.340 -0.002 0.000 0.278 1302 L C 0.556 177.486 176.870 0.100 0.000 1.218 1302 L CA 0.237 54.768 54.840 -0.515 0.000 0.878 1302 L CB -0.003 41.259 42.059 -1.327 0.000 1.127 1302 L HN 0.232 nan 8.230 nan 0.000 0.492 1303 L N 2.865 124.193 121.223 0.175 0.000 2.436 1303 L HA 0.153 4.492 4.340 -0.002 0.000 0.265 1303 L C 0.564 177.571 176.870 0.227 0.000 1.168 1303 L CA -0.251 54.719 54.840 0.216 0.000 0.815 1303 L CB 0.374 42.509 42.059 0.127 0.000 1.109 1303 L HN 0.624 nan 8.230 nan 0.000 0.462 1304 Q N 2.852 122.442 119.800 -0.351 0.000 2.262 1304 Q HA 0.173 4.512 4.340 -0.002 0.000 0.272 1304 Q C -2.218 173.654 176.000 -0.212 0.000 1.076 1304 Q CA -1.446 53.981 55.803 -0.628 0.000 0.905 1304 Q CB 0.757 28.822 28.738 -1.122 0.000 1.182 1304 Q HN 0.271 nan 8.270 nan 0.000 0.390 1305 P HA -0.057 nan 4.420 nan 0.000 0.269 1305 P C -0.014 177.189 177.300 -0.162 0.000 1.215 1305 P CA -0.019 62.975 63.100 -0.178 0.000 0.780 1305 P CB 0.707 32.229 31.700 -0.296 0.000 0.898 1306 E N 0.954 121.044 120.200 -0.184 0.000 2.097 1306 E HA -0.244 4.105 4.350 -0.002 0.000 0.196 1306 E C 0.542 176.911 176.600 -0.385 0.000 1.000 1306 E CA 1.528 57.728 56.400 -0.333 0.000 0.804 1306 E CB -0.225 29.181 29.700 -0.491 0.000 0.740 1306 E HN 0.540 nan 8.360 nan 0.000 0.454 1307 Y N -0.809 119.445 120.300 -0.077 0.000 2.457 1307 Y HA 0.141 4.690 4.550 -0.002 0.000 0.263 1307 Y C 0.820 176.701 175.900 -0.031 0.000 1.164 1307 Y CA -0.498 57.575 58.100 -0.045 0.000 1.274 1307 Y CB 0.242 38.669 38.460 -0.056 0.000 1.097 1307 Y HN 0.080 nan 8.280 nan 0.000 0.523 1308 C N 4.446 123.775 119.300 0.049 0.000 2.627 1308 C HA 0.249 4.708 4.460 -0.002 0.000 0.404 1308 C C -2.004 173.032 174.990 0.078 0.000 1.340 1308 C CA -2.302 56.743 59.018 0.045 0.000 1.758 1308 C CB -0.459 27.292 27.740 0.018 0.000 2.501 1308 C HN 0.162 nan 8.230 nan 0.000 0.588 1309 P HA 0.108 nan 4.420 nan 0.000 0.267 1309 P C 0.479 177.857 177.300 0.130 0.000 1.200 1309 P CA 0.308 63.511 63.100 0.172 0.000 0.772 1309 P CB 0.578 32.450 31.700 0.286 0.000 0.855 1310 D N 3.626 124.086 120.400 0.099 0.000 2.106 1310 D HA -0.159 4.480 4.640 -0.002 0.000 0.191 1310 D C -0.532 175.842 176.300 0.123 0.000 0.997 1310 D CA 2.041 56.105 54.000 0.107 0.000 0.834 1310 D CB -1.865 38.976 40.800 0.067 0.000 0.956 1310 D HN 0.448 nan 8.370 nan 0.000 0.448 1311 P HA -0.101 nan 4.420 nan 0.000 0.218 1311 P C 1.839 179.182 177.300 0.071 0.000 1.149 1311 P CA 0.701 63.846 63.100 0.075 0.000 0.817 1311 P CB 0.104 31.847 31.700 0.073 0.000 0.785 1312 L N -1.245 120.038 121.223 0.100 0.000 2.093 1312 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 1312 L C 2.648 179.550 176.870 0.055 0.000 1.085 1312 L CA 1.595 56.477 54.840 0.071 0.000 0.755 1312 L CB -1.620 40.487 42.059 0.080 0.000 0.904 1312 L HN -0.171 nan 8.230 nan 0.000 0.435 1313 Y N 0.726 121.010 120.300 -0.026 0.000 2.181 1313 Y HA -0.224 4.325 4.550 -0.002 0.000 0.288 1313 Y C 2.377 178.225 175.900 -0.086 0.000 1.146 1313 Y CA 1.977 60.053 58.100 -0.041 0.000 1.164 1313 Y CB -0.173 38.296 38.460 0.014 0.000 0.982 1313 Y HN 0.375 nan 8.280 nan 0.000 0.515 1314 E N -0.978 119.184 120.200 -0.064 0.000 2.118 1314 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 1314 E C 2.254 178.726 176.600 -0.213 0.000 0.992 1314 E CA 1.510 57.822 56.400 -0.147 0.000 0.804 1314 E CB -0.260 29.416 29.700 -0.040 0.000 0.741 1314 E HN 0.309 nan 8.360 nan 0.000 0.458 1315 V N 1.230 121.040 119.914 -0.174 0.000 2.295 1315 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 1315 V C 2.262 178.125 176.094 -0.385 0.000 1.049 1315 V CA 1.775 63.961 62.300 -0.189 0.000 1.024 1315 V CB -0.390 31.382 31.823 -0.085 0.000 0.648 1315 V HN 0.325 nan 8.190 nan 0.000 0.447 1316 M N -0.729 118.535 119.600 -0.561 0.000 2.108 1316 M HA -0.202 4.277 4.480 -0.002 0.000 0.261 1316 M C 2.168 177.629 176.300 -1.398 0.000 1.066 1316 M CA 1.956 56.581 55.300 -1.124 0.000 1.107 1316 M CB -0.559 31.362 32.600 -1.132 0.000 1.356 1316 M HN 0.268 nan 8.290 nan 0.000 0.406 1317 L N -0.179 120.522 121.223 -0.870 0.000 2.093 1317 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 1317 L C 2.418 179.083 176.870 -0.342 0.000 1.085 1317 L CA 1.247 55.778 54.840 -0.514 0.000 0.755 1317 L CB -0.658 41.156 42.059 -0.408 0.000 0.904 1317 L HN 0.305 nan 8.230 nan 0.000 0.435 1318 K N -0.583 119.633 120.400 -0.308 0.000 2.097 1318 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 1318 K C 2.182 178.689 176.600 -0.155 0.000 1.050 1318 K CA 1.440 57.640 56.287 -0.146 0.000 0.938 1318 K CB -0.312 32.120 32.500 -0.113 0.000 0.718 1318 K HN 0.343 nan 8.250 nan 0.000 0.442 1319 C N -0.097 118.986 119.300 -0.361 0.000 2.422 1319 C HA -0.080 4.379 4.460 -0.002 0.000 0.279 1319 C C 1.494 176.326 174.990 -0.263 0.000 1.305 1319 C CA 0.119 58.934 59.018 -0.339 0.000 1.757 1319 C CB -0.734 26.692 27.740 -0.522 0.000 1.962 1319 C HN 0.575 nan 8.230 nan 0.000 0.499 1320 W N 0.229 121.281 121.300 -0.414 0.000 3.305 1320 W HA 0.279 4.938 4.660 -0.002 0.000 0.392 1320 W C 0.947 177.325 176.519 -0.236 0.000 1.121 1320 W CA -0.740 56.115 57.345 -0.817 0.000 1.909 1320 W CB -1.681 27.076 29.460 -1.172 0.000 1.065 1320 W HN 0.432 nan 8.180 nan 0.000 0.714 1321 H N 2.665 121.772 119.070 0.061 0.000 3.064 1321 H HA -0.031 4.524 4.556 -0.002 0.000 0.329 1321 H C -1.340 174.130 175.328 0.237 0.000 1.020 1321 H CA -0.275 55.837 56.048 0.106 0.000 1.402 1321 H CB 1.227 31.020 29.762 0.052 0.000 1.379 1321 H HN -0.134 nan 8.280 nan 0.000 0.594 1322 P HA -0.086 nan 4.420 nan 0.000 0.218 1322 P C -0.256 177.236 177.300 0.320 0.000 1.148 1322 P CA 1.553 64.847 63.100 0.323 0.000 0.822 1322 P CB 0.291 32.094 31.700 0.172 0.000 0.784 1323 K N -0.271 120.391 120.400 0.436 0.000 2.264 1323 K HA 0.431 4.750 4.320 -0.002 0.000 0.277 1323 K C 1.117 177.757 176.600 0.068 0.000 1.067 1323 K CA -0.308 56.078 56.287 0.165 0.000 0.900 1323 K CB 1.094 33.627 32.500 0.054 0.000 1.124 1323 K HN -0.128 nan 8.250 nan 0.000 0.469 1324 A N 3.645 126.510 122.820 0.076 0.000 1.917 1324 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 1324 A C 1.920 179.499 177.584 -0.008 0.000 1.182 1324 A CA 1.834 53.909 52.037 0.064 0.000 0.633 1324 A CB -0.309 18.721 19.000 0.049 0.000 0.819 1324 A HN 0.873 nan 8.150 nan 0.000 0.448 1325 E N -0.667 119.508 120.200 -0.042 0.000 2.338 1325 E HA -0.151 4.199 4.350 -0.002 0.000 0.197 1325 E C 1.420 177.943 176.600 -0.130 0.000 1.007 1325 E CA 1.039 57.398 56.400 -0.068 0.000 0.849 1325 E CB -0.401 29.268 29.700 -0.052 0.000 0.774 1325 E HN 0.537 nan 8.360 nan 0.000 0.506 1326 M N 0.943 120.397 119.600 -0.243 0.000 2.502 1326 M HA 0.166 4.645 4.480 -0.002 0.000 0.243 1326 M C 0.694 176.818 176.300 -0.293 0.000 1.130 1326 M CA 0.169 55.228 55.300 -0.401 0.000 1.055 1326 M CB -0.195 31.838 32.600 -0.945 0.000 1.457 1326 M HN -0.044 nan 8.290 nan 0.000 0.488 1327 R N 1.687 122.094 120.500 -0.156 0.000 2.641 1327 R HA 0.186 4.525 4.340 -0.002 0.000 0.269 1327 R C -2.153 174.083 176.300 -0.106 0.000 1.074 1327 R CA -1.311 54.749 56.100 -0.067 0.000 1.133 1327 R CB -0.378 29.923 30.300 0.002 0.000 1.029 1327 R HN 0.032 nan 8.270 nan 0.000 0.488 1328 P HA -0.001 nan 4.420 nan 0.000 0.274 1328 P C -0.460 176.715 177.300 -0.207 0.000 1.231 1328 P CA -0.331 62.689 63.100 -0.133 0.000 0.790 1328 P CB 0.992 32.623 31.700 -0.115 0.000 0.951 1329 S N 1.181 116.784 115.700 -0.162 0.000 2.589 1329 S HA 0.143 4.612 4.470 -0.002 0.000 0.265 1329 S C 1.010 175.472 174.600 -0.230 0.000 1.342 1329 S CA -0.186 57.908 58.200 -0.177 0.000 1.005 1329 S CB -0.217 62.941 63.200 -0.071 0.000 0.909 1329 S HN 0.231 nan 8.310 nan 0.000 0.555 1330 F N 0.949 120.836 119.950 -0.104 0.000 2.234 1330 F HA -0.010 4.516 4.527 -0.002 0.000 0.299 1330 F C 2.853 178.571 175.800 -0.138 0.000 1.087 1330 F CA 1.266 59.163 58.000 -0.173 0.000 1.340 1330 F CB -0.963 37.911 39.000 -0.210 0.000 1.031 1330 F HN 0.573 nan 8.300 nan 0.000 0.500 1331 S N -0.417 115.321 115.700 0.064 0.000 2.359 1331 S HA -0.266 4.203 4.470 -0.002 0.000 0.224 1331 S C 2.035 176.640 174.600 0.008 0.000 1.035 1331 S CA 1.551 59.765 58.200 0.024 0.000 1.018 1331 S CB -0.454 62.753 63.200 0.011 0.000 0.876 1331 S HN 0.482 nan 8.310 nan 0.000 0.448 1332 E N 0.849 121.042 120.200 -0.013 0.000 2.110 1332 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 1332 E C 1.966 178.562 176.600 -0.007 0.000 0.988 1332 E CA 0.754 57.144 56.400 -0.017 0.000 0.804 1332 E CB -0.139 29.539 29.700 -0.036 0.000 0.745 1332 E HN 0.435 nan 8.360 nan 0.000 0.458 1333 L N 0.135 121.346 121.223 -0.020 0.000 2.046 1333 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 1333 L C 2.512 179.411 176.870 0.049 0.000 1.077 1333 L CA 0.675 55.527 54.840 0.019 0.000 0.747 1333 L CB -0.312 41.733 42.059 -0.023 0.000 0.896 1333 L HN 0.077 nan 8.230 nan 0.000 0.432 1334 V N -1.065 118.865 119.914 0.026 0.000 2.295 1334 V HA -0.320 3.799 4.120 -0.002 0.000 0.246 1334 V C 2.693 178.808 176.094 0.035 0.000 1.049 1334 V CA 2.051 64.366 62.300 0.025 0.000 1.024 1334 V CB -0.490 31.339 31.823 0.010 0.000 0.648 1334 V HN 0.483 nan 8.190 nan 0.000 0.447 1335 S N -0.361 115.358 115.700 0.031 0.000 2.353 1335 S HA -0.248 4.221 4.470 -0.002 0.000 0.222 1335 S C 2.204 176.834 174.600 0.049 0.000 1.035 1335 S CA 1.904 60.125 58.200 0.036 0.000 1.025 1335 S CB -0.239 62.976 63.200 0.024 0.000 0.902 1335 S HN 0.557 nan 8.310 nan 0.000 0.440 1336 R N 0.076 120.604 120.500 0.048 0.000 2.075 1336 R HA 0.079 4.419 4.340 -0.002 0.000 0.232 1336 R C 2.345 178.697 176.300 0.086 0.000 1.126 1336 R CA 1.705 57.839 56.100 0.057 0.000 0.963 1336 R CB -0.408 29.917 30.300 0.042 0.000 0.858 1336 R HN 0.485 nan 8.270 nan 0.000 0.435 1337 I N 0.612 121.241 120.570 0.098 0.000 2.353 1337 I HA -0.234 3.936 4.170 -0.002 0.000 0.248 1337 I C 2.531 178.734 176.117 0.143 0.000 1.119 1337 I CA 1.162 62.536 61.300 0.124 0.000 1.417 1337 I CB -0.366 37.717 38.000 0.139 0.000 1.078 1337 I HN 0.218 nan 8.210 nan 0.000 0.421 1338 S N 1.677 117.441 115.700 0.108 0.000 2.370 1338 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 1338 S C 2.253 176.980 174.600 0.213 0.000 1.033 1338 S CA 1.043 59.326 58.200 0.139 0.000 1.011 1338 S CB -0.625 62.625 63.200 0.084 0.000 0.852 1338 S HN 0.404 nan 8.310 nan 0.000 0.457 1339 A N 2.167 125.077 122.820 0.150 0.000 1.858 1339 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 1339 A C 2.271 179.952 177.584 0.160 0.000 1.190 1339 A CA 1.540 53.656 52.037 0.130 0.000 0.617 1339 A CB -0.948 18.104 19.000 0.087 0.000 0.827 1339 A HN 0.574 nan 8.150 nan 0.000 0.443 1340 I N -1.718 118.962 120.570 0.184 0.000 2.163 1340 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 1340 I C 2.369 178.705 176.117 0.365 0.000 1.085 1340 I CA 1.864 63.309 61.300 0.241 0.000 1.347 1340 I CB -0.439 37.696 38.000 0.224 0.000 1.044 1340 I HN 0.457 nan 8.210 nan 0.000 0.408 1341 F N 2.115 122.161 119.950 0.160 0.000 2.091 1341 F HA -0.325 4.201 4.527 -0.002 0.000 0.299 1341 F C 2.828 178.740 175.800 0.187 0.000 1.103 1341 F CA 1.901 59.980 58.000 0.132 0.000 1.228 1341 F CB -0.491 38.532 39.000 0.038 0.000 0.984 1341 F HN 0.155 nan 8.300 nan 0.000 0.477 1342 S N -1.067 114.729 115.700 0.160 0.000 2.469 1342 S HA -0.200 4.269 4.470 -0.002 0.000 0.238 1342 S C 1.892 176.476 174.600 -0.027 0.000 0.998 1342 S CA 1.288 59.500 58.200 0.019 0.000 0.957 1342 S CB -1.575 61.686 63.200 0.102 0.000 0.764 1342 S HN 0.641 nan 8.310 nan 0.000 0.514 1343 T N -1.968 112.599 114.554 0.021 0.000 3.088 1343 T HA 0.264 4.613 4.350 -0.002 0.000 0.259 1343 T C 0.233 174.793 174.700 -0.234 0.000 1.122 1343 T CA -0.238 61.799 62.100 -0.105 0.000 1.095 1343 T CB -0.605 68.169 68.868 -0.156 0.000 0.930 1343 T HN 0.282 nan 8.240 nan 0.000 0.508 1344 F N 0.815 120.651 119.950 -0.189 0.000 2.377 1344 F HA 0.650 5.176 4.527 -0.001 0.000 0.328 1344 F C 0.336 176.002 175.800 -0.223 0.000 1.094 1344 F CA -1.651 56.231 58.000 -0.197 0.000 1.093 1344 F CB 0.961 39.823 39.000 -0.229 0.000 1.214 1344 F HN -0.033 nan 8.300 nan 0.000 0.518 1345 I N 1.216 121.796 120.570 0.017 0.000 2.530 1345 I HA 0.659 4.828 4.170 -0.002 0.000 0.297 1345 I C 0.386 176.495 176.117 -0.014 0.000 1.011 1345 I CA -0.460 60.821 61.300 -0.033 0.000 1.107 1345 I CB 1.496 39.471 38.000 -0.043 0.000 1.285 1345 I HN 0.773 nan 8.210 nan 0.000 0.436 1346 G N 0.000 108.772 108.800 -0.046 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