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 2qj2_1_B DATA FIRST_RESID 1035 DATA SEQUENCE RRNTIHEFKK SAKTTLIKID PALKIKTKKV NTADQcANRc TRNKGLPFTc DATA SEQUENCE KAFVFDKARK QcLWFPFNSM SSGVKKEFGH EFDLYENKDY IRNcIIGKGR DATA SEQUENCE SYKGTVSITK SGIKcQPWSS MIPHEHSFLP SSYRGKDLQE NYcRNPRGEE DATA SEQUENCE GGPWcFTSNP EVRYEVcDIP QcSEV 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 1035 R HA 0.000 nan 4.340 nan 0.000 0.208 1035 R C 0.000 176.294 176.300 -0.011 0.000 0.893 1035 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 1035 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 1036 R N 0.639 121.139 120.500 0.000 0.000 2.698 1036 R HA 0.050 4.391 4.340 0.001 0.000 0.266 1036 R C -0.191 176.126 176.300 0.028 0.000 1.026 1036 R CA -0.143 55.966 56.100 0.014 0.000 1.102 1036 R CB 0.319 30.631 30.300 0.020 0.000 0.978 1036 R HN 0.146 nan 8.270 nan 0.000 0.436 1037 N N 1.161 119.886 118.700 0.040 0.000 2.411 1037 N HA -0.002 4.739 4.740 0.001 0.000 0.259 1037 N C -0.096 175.492 175.510 0.130 0.000 1.103 1037 N CA -0.170 52.918 53.050 0.064 0.000 0.954 1037 N CB 1.152 39.683 38.487 0.073 0.000 1.085 1037 N HN 0.738 nan 8.380 nan 0.000 0.485 1038 T N 0.982 115.634 114.554 0.164 0.000 3.129 1038 T HA 0.100 4.451 4.350 0.001 0.000 0.267 1038 T C 1.522 176.482 174.700 0.435 0.000 1.018 1038 T CA -0.360 61.916 62.100 0.293 0.000 0.903 1038 T CB -0.383 68.689 68.868 0.340 0.000 1.067 1038 T HN 0.443 nan 8.240 nan 0.000 0.549 1039 I N 2.119 122.830 120.570 0.236 0.000 2.502 1039 I HA -0.184 3.987 4.170 0.001 0.000 0.258 1039 I C 1.516 177.756 176.117 0.204 0.000 1.172 1039 I CA 1.500 62.852 61.300 0.087 0.000 1.430 1039 I CB -0.197 37.732 38.000 -0.118 0.000 1.086 1039 I HN 0.353 nan 8.210 nan 0.000 0.440 1040 H N -0.122 119.117 119.070 0.282 0.000 2.548 1040 H HA 0.166 4.723 4.556 0.001 0.000 0.265 1040 H C 1.117 176.598 175.328 0.256 0.000 0.969 1040 H CA 0.465 56.664 56.048 0.251 0.000 1.155 1040 H CB -0.036 29.821 29.762 0.158 0.000 1.394 1040 H HN 0.457 nan 8.280 nan 0.000 0.570 1041 E N 0.328 120.773 120.200 0.407 0.000 2.368 1041 E HA 0.114 4.464 4.350 0.001 0.000 0.188 1041 E C -0.798 175.743 176.600 -0.098 0.000 1.061 1041 E CA -0.028 56.446 56.400 0.125 0.000 0.933 1041 E CB 0.243 29.948 29.700 0.010 0.000 1.091 1041 E HN 0.249 nan 8.360 nan 0.000 0.458 1042 F N 0.723 120.768 119.950 0.158 0.000 2.588 1042 F HA 0.317 4.844 4.527 0.001 0.000 0.314 1042 F C 0.115 175.980 175.800 0.108 0.000 1.069 1042 F CA -1.292 56.801 58.000 0.154 0.000 0.931 1042 F CB 1.495 40.637 39.000 0.235 0.000 1.260 1042 F HN -0.328 nan 8.300 nan 0.000 0.465 1043 K N 2.946 123.475 120.400 0.216 0.000 2.253 1043 K HA 0.296 4.617 4.320 0.001 0.000 0.277 1043 K C -0.710 175.918 176.600 0.048 0.000 1.053 1043 K CA -0.538 55.805 56.287 0.093 0.000 0.892 1043 K CB 0.892 33.380 32.500 -0.020 0.000 1.102 1043 K HN 0.707 nan 8.250 nan 0.000 0.469 1044 K N 2.518 122.911 120.400 -0.010 0.000 2.172 1044 K HA 0.191 4.512 4.320 0.001 0.000 0.276 1044 K C -1.181 175.318 176.600 -0.169 0.000 1.013 1044 K CA -0.448 55.672 56.287 -0.279 0.000 0.913 1044 K CB 1.200 33.480 32.500 -0.368 0.000 1.055 1044 K HN 0.480 nan 8.250 nan 0.000 0.461 1045 S N 2.397 117.956 115.700 -0.235 0.000 2.718 1045 S HA 0.371 4.842 4.470 0.001 0.000 0.294 1045 S C -0.707 173.819 174.600 -0.124 0.000 1.157 1045 S CA -0.789 57.346 58.200 -0.108 0.000 1.121 1045 S CB 1.445 64.612 63.200 -0.056 0.000 1.015 1045 S HN 0.767 nan 8.310 nan 0.000 0.479 1046 A N 2.836 125.609 122.820 -0.078 0.000 2.425 1046 A HA 0.482 4.803 4.320 0.001 0.000 0.242 1046 A C 0.650 178.215 177.584 -0.031 0.000 1.077 1046 A CA -0.190 51.816 52.037 -0.051 0.000 0.781 1046 A CB -0.187 18.807 19.000 -0.011 0.000 1.020 1046 A HN 0.888 nan 8.150 nan 0.000 0.494 1047 K N -0.423 119.937 120.400 -0.066 0.000 3.071 1047 K HA -0.154 4.166 4.320 0.001 0.000 0.262 1047 K C -0.499 175.958 176.600 -0.239 0.000 0.977 1047 K CA 1.305 57.454 56.287 -0.230 0.000 0.721 1047 K CB -2.025 30.272 32.500 -0.337 0.000 1.293 1047 K HN 0.764 nan 8.250 nan 0.000 0.475 1048 T N -0.735 113.784 114.554 -0.059 0.000 2.933 1048 T HA 0.425 4.775 4.350 0.001 0.000 0.305 1048 T C -0.599 174.095 174.700 -0.011 0.000 1.092 1048 T CA -0.583 61.504 62.100 -0.022 0.000 1.008 1048 T CB 2.517 71.382 68.868 -0.005 0.000 1.102 1048 T HN 0.180 nan 8.240 nan 0.000 0.469 1049 T N 1.631 116.140 114.554 -0.075 0.000 2.831 1049 T HA 0.838 5.188 4.350 0.001 0.000 0.287 1049 T C -1.604 173.023 174.700 -0.122 0.000 1.070 1049 T CA -0.657 61.335 62.100 -0.181 0.000 1.010 1049 T CB 0.897 69.399 68.868 -0.610 0.000 1.264 1049 T HN 0.423 nan 8.240 nan 0.000 0.532 1050 L N 1.965 123.101 121.223 -0.146 0.000 2.354 1050 L HA 0.689 5.029 4.340 0.001 0.000 0.269 1050 L C -0.777 175.938 176.870 -0.259 0.000 1.005 1050 L CA -1.004 53.721 54.840 -0.191 0.000 0.819 1050 L CB 1.989 43.931 42.059 -0.195 0.000 1.311 1050 L HN 0.533 nan 8.230 nan 0.000 0.423 1051 I N 3.011 123.440 120.570 -0.234 0.000 2.498 1051 I HA 0.448 4.618 4.170 0.001 0.000 0.290 1051 I C -0.601 175.325 176.117 -0.318 0.000 1.032 1051 I CA -0.664 60.500 61.300 -0.225 0.000 1.073 1051 I CB 2.084 39.997 38.000 -0.146 0.000 1.251 1051 I HN 0.444 nan 8.210 nan 0.000 0.426 1052 K N 7.090 127.289 120.400 -0.336 0.000 2.427 1052 K HA 0.453 4.773 4.320 0.001 0.000 0.252 1052 K C 0.202 176.658 176.600 -0.240 0.000 0.931 1052 K CA -0.541 55.486 56.287 -0.432 0.000 0.793 1052 K CB 2.167 34.153 32.500 -0.857 0.000 1.211 1052 K HN 0.716 nan 8.250 nan 0.000 0.426 1053 I N -0.294 120.153 120.570 -0.205 0.000 2.130 1053 I HA -0.026 4.144 4.170 0.001 0.000 0.232 1053 I C 0.735 176.792 176.117 -0.100 0.000 1.064 1053 I CA 0.491 61.715 61.300 -0.126 0.000 1.338 1053 I CB -0.729 37.206 38.000 -0.108 0.000 1.084 1053 I HN 0.612 nan 8.210 nan 0.000 0.404 1054 D N 4.497 124.833 120.400 -0.106 0.000 3.465 1054 D HA -0.076 4.564 4.640 0.001 0.000 0.252 1054 D C -1.464 174.811 176.300 -0.042 0.000 1.399 1054 D CA -0.682 53.277 54.000 -0.069 0.000 0.946 1054 D CB 0.259 41.014 40.800 -0.075 0.000 1.183 1054 D HN 0.299 nan 8.370 nan 0.000 0.622 1055 P HA -0.008 nan 4.420 nan 0.000 0.252 1055 P C 0.513 177.821 177.300 0.013 0.000 1.265 1055 P CA 0.228 63.329 63.100 0.001 0.000 0.775 1055 P CB 0.326 32.026 31.700 0.001 0.000 1.128 1056 A N -0.225 122.600 122.820 0.008 0.000 2.081 1056 A HA 0.114 4.435 4.320 0.001 0.000 0.214 1056 A C 1.319 178.919 177.584 0.027 0.000 1.158 1056 A CA 0.142 52.189 52.037 0.017 0.000 0.724 1056 A CB -0.652 18.355 19.000 0.011 0.000 0.826 1056 A HN 0.172 nan 8.150 nan 0.000 0.463 1057 L N 0.473 121.712 121.223 0.027 0.000 2.452 1057 L HA 0.159 4.500 4.340 0.001 0.000 0.267 1057 L C 0.137 177.012 176.870 0.009 0.000 1.188 1057 L CA -0.039 54.818 54.840 0.027 0.000 0.821 1057 L CB 0.549 42.655 42.059 0.077 0.000 1.102 1057 L HN 0.171 nan 8.230 nan 0.000 0.470 1058 K N 3.181 123.546 120.400 -0.059 0.000 2.185 1058 K HA 0.624 4.944 4.320 0.001 0.000 0.269 1058 K C -0.929 175.526 176.600 -0.242 0.000 0.987 1058 K CA -0.366 55.905 56.287 -0.028 0.000 0.865 1058 K CB 1.676 34.276 32.500 0.168 0.000 1.090 1058 K HN 0.407 nan 8.250 nan 0.000 0.450 1059 I N 2.683 123.260 120.570 0.011 0.000 2.498 1059 I HA 0.265 4.436 4.170 0.001 0.000 0.290 1059 I C -0.629 175.640 176.117 0.254 0.000 1.032 1059 I CA -1.024 60.321 61.300 0.075 0.000 1.073 1059 I CB 2.120 40.214 38.000 0.155 0.000 1.251 1059 I HN 0.387 nan 8.210 nan 0.000 0.426 1060 K N 3.663 124.310 120.400 0.412 0.000 2.156 1060 K HA 0.687 5.007 4.320 0.001 0.000 0.254 1060 K C -1.027 175.814 176.600 0.402 0.000 0.950 1060 K CA -0.177 56.366 56.287 0.427 0.000 0.849 1060 K CB 1.708 34.494 32.500 0.476 0.000 1.100 1060 K HN 0.594 nan 8.250 nan 0.000 0.434 1061 T N 2.668 117.399 114.554 0.296 0.000 2.906 1061 T HA 0.567 4.917 4.350 0.001 0.000 0.295 1061 T C -1.391 173.435 174.700 0.209 0.000 1.061 1061 T CA -0.913 61.273 62.100 0.144 0.000 1.000 1061 T CB 1.452 70.362 68.868 0.070 0.000 1.103 1061 T HN 0.522 nan 8.240 nan 0.000 0.486 1062 K N 1.339 121.791 120.400 0.087 0.000 2.569 1062 K HA 0.304 4.625 4.320 0.001 0.000 0.259 1062 K C -1.449 175.179 176.600 0.047 0.000 0.932 1062 K CA -0.758 55.612 56.287 0.138 0.000 0.833 1062 K CB 1.524 34.234 32.500 0.350 0.000 1.340 1062 K HN 0.459 nan 8.250 nan 0.000 0.429 1063 K N 2.590 123.023 120.400 0.055 0.000 2.322 1063 K HA 0.329 4.649 4.320 0.001 0.000 0.283 1063 K C -0.063 176.574 176.600 0.062 0.000 1.042 1063 K CA -0.564 55.748 56.287 0.042 0.000 0.958 1063 K CB 1.110 33.629 32.500 0.033 0.000 0.984 1063 K HN 0.422 nan 8.250 nan 0.000 0.473 1064 V N -0.954 119.011 119.914 0.085 0.000 3.165 1064 V HA 0.342 4.463 4.120 0.001 0.000 0.309 1064 V C 0.092 176.253 176.094 0.113 0.000 1.267 1064 V CA -0.953 61.397 62.300 0.083 0.000 1.067 1064 V CB 1.936 33.791 31.823 0.054 0.000 1.082 1064 V HN 0.652 nan 8.190 nan 0.000 0.451 1065 N N 0.599 119.336 118.700 0.061 0.000 2.368 1065 N HA 0.128 4.869 4.740 0.001 0.000 0.178 1065 N C 0.666 176.217 175.510 0.069 0.000 1.021 1065 N CA 1.475 54.566 53.050 0.067 0.000 0.875 1065 N CB 0.364 38.862 38.487 0.019 0.000 1.020 1065 N HN 1.017 nan 8.380 nan 0.000 0.433 1066 T N -3.429 111.059 114.554 -0.110 0.000 2.883 1066 T HA 0.679 5.029 4.350 0.001 0.000 0.296 1066 T C 0.844 175.016 174.700 -0.880 0.000 1.117 1066 T CA -0.507 61.366 62.100 -0.378 0.000 1.006 1066 T CB 2.175 70.902 68.868 -0.234 0.000 1.191 1066 T HN 0.004 nan 8.240 nan 0.000 0.508 1067 A N 0.539 122.573 122.820 -1.311 0.000 2.015 1067 A HA 0.006 4.326 4.320 0.001 0.000 0.219 1067 A C 1.619 178.771 177.584 -0.720 0.000 1.163 1067 A CA 1.886 53.181 52.037 -1.237 0.000 0.646 1067 A CB -1.240 17.223 19.000 -0.895 0.000 0.806 1067 A HN 0.930 nan 8.150 nan 0.000 0.448 1068 D N -0.093 120.010 120.400 -0.494 0.000 2.123 1068 D HA -0.193 4.448 4.640 0.001 0.000 0.196 1068 D C 2.123 178.241 176.300 -0.303 0.000 0.992 1068 D CA 1.633 55.440 54.000 -0.322 0.000 0.833 1068 D CB -0.275 40.416 40.800 -0.182 0.000 0.954 1068 D HN 0.624 nan 8.370 nan 0.000 0.455 1069 Q N -0.392 119.232 119.800 -0.294 0.000 2.170 1069 Q HA -0.136 4.205 4.340 0.001 0.000 0.203 1069 Q C 2.170 178.035 176.000 -0.226 0.000 0.976 1069 Q CA 0.902 56.584 55.803 -0.202 0.000 0.858 1069 Q CB -0.297 28.357 28.738 -0.140 0.000 0.907 1069 Q HN 0.385 nan 8.270 nan 0.000 0.433 1070 c N 0.266 118.602 118.600 -0.439 0.000 2.457 1070 c HA 0.001 4.571 4.570 0.001 0.000 0.278 1070 c C 2.853 176.465 174.090 -0.797 0.000 1.309 1070 c CA 0.791 56.768 56.329 -0.588 0.000 1.735 1070 c CB -0.968 40.792 42.510 -1.249 0.000 1.992 1070 c HN 0.609 nan 8.230 nan 0.000 0.493 1071 A N 0.817 123.073 122.820 -0.940 0.000 1.883 1071 A HA -0.245 4.076 4.320 0.001 0.000 0.217 1071 A C 2.181 179.715 177.584 -0.083 0.000 1.186 1071 A CA 2.113 53.791 52.037 -0.598 0.000 0.624 1071 A CB -1.030 17.718 19.000 -0.421 0.000 0.822 1071 A HN 0.772 nan 8.150 nan 0.000 0.444 1072 N N -0.095 118.551 118.700 -0.089 0.000 2.104 1072 N HA -0.220 4.520 4.740 0.001 0.000 0.190 1072 N C 1.975 177.466 175.510 -0.032 0.000 1.024 1072 N CA 1.818 54.861 53.050 -0.012 0.000 0.853 1072 N CB -0.328 38.133 38.487 -0.044 0.000 1.008 1072 N HN 0.598 nan 8.380 nan 0.000 0.424 1073 R N -0.020 120.422 120.500 -0.098 0.000 2.090 1073 R HA -0.036 4.304 4.340 0.001 0.000 0.228 1073 R C 2.725 178.890 176.300 -0.224 0.000 1.110 1073 R CA 1.234 57.199 56.100 -0.226 0.000 0.973 1073 R CB -0.652 29.395 30.300 -0.423 0.000 0.869 1073 R HN 0.342 nan 8.270 nan 0.000 0.440 1074 c N 0.082 118.665 118.600 -0.028 0.000 2.453 1074 c HA -0.038 4.532 4.570 0.001 0.000 0.277 1074 c C 2.483 176.700 174.090 0.211 0.000 1.262 1074 c CA 1.545 57.971 56.329 0.161 0.000 1.718 1074 c CB -0.851 42.002 42.510 0.571 0.000 2.031 1074 c HN 0.582 nan 8.230 nan 0.000 0.480 1075 T N 0.499 115.229 114.554 0.294 0.000 2.652 1075 T HA -0.179 4.172 4.350 0.001 0.000 0.267 1075 T C 1.915 176.662 174.700 0.079 0.000 1.039 1075 T CA 1.568 63.791 62.100 0.204 0.000 1.153 1075 T CB -0.318 68.682 68.868 0.219 0.000 0.863 1075 T HN 0.607 nan 8.240 nan 0.000 0.428 1076 R N 0.949 121.463 120.500 0.024 0.000 2.236 1076 R HA 0.104 4.444 4.340 0.001 0.000 0.208 1076 R C 0.827 177.086 176.300 -0.068 0.000 1.036 1076 R CA 0.201 56.285 56.100 -0.027 0.000 1.001 1076 R CB -0.139 30.130 30.300 -0.053 0.000 0.896 1076 R HN 0.304 nan 8.270 nan 0.000 0.464 1077 N N 1.502 120.142 118.700 -0.099 0.000 2.735 1077 N HA -0.184 4.556 4.740 0.001 0.000 0.248 1077 N C -0.744 174.618 175.510 -0.246 0.000 1.083 1077 N CA 0.739 53.681 53.050 -0.179 0.000 0.703 1077 N CB -0.580 37.843 38.487 -0.106 0.000 1.005 1077 N HN 0.310 nan 8.380 nan 0.000 0.550 1078 K N 0.308 120.550 120.400 -0.263 0.000 2.339 1078 K HA 0.293 4.614 4.320 0.001 0.000 0.286 1078 K C 1.078 177.477 176.600 -0.334 0.000 1.050 1078 K CA 0.755 56.890 56.287 -0.253 0.000 0.956 1078 K CB 0.029 32.404 32.500 -0.208 0.000 0.990 1078 K HN 0.298 nan 8.250 nan 0.000 0.475 1079 G N 3.977 112.614 108.800 -0.272 0.000 2.249 1079 G HA2 -0.242 3.718 3.960 0.001 0.000 0.273 1079 G HA3 -0.242 3.718 3.960 0.001 0.000 0.273 1079 G C -0.302 174.376 174.900 -0.370 0.000 1.036 1079 G CA 0.238 45.173 45.100 -0.273 0.000 0.824 1079 G HN 0.533 nan 8.290 nan 0.000 0.504 1080 L N -0.586 120.358 121.223 -0.464 0.000 2.343 1080 L HA 0.363 4.704 4.340 0.001 0.000 0.278 1080 L C -1.896 174.586 176.870 -0.646 0.000 0.996 1080 L CA -2.213 52.186 54.840 -0.735 0.000 0.831 1080 L CB 2.336 43.780 42.059 -1.024 0.000 1.232 1080 L HN -0.161 nan 8.230 nan 0.000 0.413 1081 P HA 0.072 nan 4.420 nan 0.000 0.271 1081 P C -1.013 176.317 177.300 0.049 0.000 1.535 1081 P CA 0.365 63.394 63.100 -0.118 0.000 0.820 1081 P CB -0.372 31.365 31.700 0.062 0.000 1.606 1082 F N -6.129 113.809 119.950 -0.020 0.000 2.900 1082 F HA 0.375 4.902 4.527 0.001 0.000 0.321 1082 F C -0.949 174.836 175.800 -0.024 0.000 1.160 1082 F CA -1.312 56.682 58.000 -0.009 0.000 0.890 1082 F CB 0.107 39.111 39.000 0.007 0.000 1.334 1082 F HN -0.547 nan 8.300 nan 0.000 0.459 1083 T N 1.687 116.406 114.554 0.275 0.000 2.727 1083 T HA 0.244 4.595 4.350 0.001 0.000 0.295 1083 T C -0.375 174.447 174.700 0.202 0.000 0.915 1083 T CA -0.121 62.054 62.100 0.125 0.000 1.066 1083 T CB 0.155 69.048 68.868 0.042 0.000 0.891 1083 T HN 0.836 nan 8.240 nan 0.000 0.516 1084 c N 5.594 124.277 118.600 0.139 0.000 2.555 1084 c HA 0.268 4.839 4.570 0.001 0.000 0.385 1084 c C 1.437 175.577 174.090 0.083 0.000 1.296 1084 c CA -0.314 56.161 56.329 0.244 0.000 1.757 1084 c CB -1.240 41.402 42.510 0.220 0.000 2.445 1084 c HN 0.945 nan 8.230 nan 0.000 0.571 1085 K N 3.514 123.920 120.400 0.011 0.000 2.360 1085 K HA 0.425 4.745 4.320 0.001 0.000 0.196 1085 K C 0.318 177.042 176.600 0.207 0.000 1.049 1085 K CA 0.358 56.589 56.287 -0.093 0.000 1.049 1085 K CB 0.563 32.900 32.500 -0.271 0.000 0.881 1085 K HN 0.748 nan 8.250 nan 0.000 0.542 1086 A N 1.053 124.051 122.820 0.297 0.000 2.567 1086 A HA 0.592 4.912 4.320 0.001 0.000 0.291 1086 A C -1.860 175.929 177.584 0.342 0.000 1.048 1086 A CA -0.937 51.309 52.037 0.347 0.000 0.661 1086 A CB 0.711 19.876 19.000 0.275 0.000 1.288 1086 A HN 0.164 nan 8.150 nan 0.000 0.424 1087 F N -0.928 119.099 119.950 0.128 0.000 2.631 1087 F HA 0.842 5.370 4.527 0.001 0.000 0.308 1087 F C -1.364 174.380 175.800 -0.094 0.000 1.097 1087 F CA -1.214 56.651 58.000 -0.226 0.000 0.952 1087 F CB 1.316 40.116 39.000 -0.334 0.000 1.307 1087 F HN 0.443 nan 8.300 nan 0.000 0.450 1088 V N 2.854 122.737 119.914 -0.052 0.000 2.555 1088 V HA 0.459 4.580 4.120 0.001 0.000 0.302 1088 V C -1.368 174.878 176.094 0.253 0.000 1.038 1088 V CA -0.653 61.711 62.300 0.107 0.000 0.887 1088 V CB 1.813 33.675 31.823 0.065 0.000 0.991 1088 V HN 0.729 nan 8.190 nan 0.000 0.434 1089 F N 4.294 124.376 119.950 0.221 0.000 2.402 1089 F HA 0.480 5.007 4.527 0.001 0.000 0.355 1089 F C -0.022 175.903 175.800 0.209 0.000 1.123 1089 F CA -1.157 56.944 58.000 0.169 0.000 1.021 1089 F CB 1.130 40.255 39.000 0.208 0.000 1.160 1089 F HN 0.525 nan 8.300 nan 0.000 0.451 1090 D N 6.068 126.268 120.400 -0.334 0.000 2.365 1090 D HA 0.115 4.756 4.640 0.001 0.000 0.237 1090 D C 0.558 176.363 176.300 -0.824 0.000 1.190 1090 D CA 0.048 53.846 54.000 -0.337 0.000 0.867 1090 D CB 1.017 41.767 40.800 -0.083 0.000 1.050 1090 D HN 0.692 nan 8.370 nan 0.000 0.491 1091 K N 2.188 122.177 120.400 -0.686 0.000 2.439 1091 K HA -0.005 4.316 4.320 0.001 0.000 0.197 1091 K C 1.528 177.928 176.600 -0.333 0.000 1.041 1091 K CA 0.526 56.484 56.287 -0.547 0.000 0.970 1091 K CB 0.379 32.748 32.500 -0.219 0.000 0.773 1091 K HN 0.371 nan 8.250 nan 0.000 0.479 1092 A N 1.083 123.705 122.820 -0.331 0.000 1.943 1092 A HA 0.007 4.328 4.320 0.001 0.000 0.213 1092 A C 1.792 179.265 177.584 -0.184 0.000 1.181 1092 A CA 0.707 52.608 52.037 -0.228 0.000 0.653 1092 A CB 0.100 18.954 19.000 -0.242 0.000 0.833 1092 A HN 0.087 nan 8.150 nan 0.000 0.451 1093 R N -0.743 119.632 120.500 -0.209 0.000 2.362 1093 R HA 0.087 4.428 4.340 0.001 0.000 0.227 1093 R C -0.445 175.770 176.300 -0.140 0.000 0.905 1093 R CA -0.215 55.803 56.100 -0.137 0.000 1.067 1093 R CB 0.326 30.569 30.300 -0.094 0.000 1.078 1093 R HN 0.123 nan 8.270 nan 0.000 0.516 1094 K N 2.132 122.391 120.400 -0.236 0.000 3.730 1094 K HA -0.217 4.103 4.320 0.001 0.000 0.276 1094 K C -0.483 176.083 176.600 -0.057 0.000 0.904 1094 K CA 1.118 57.301 56.287 -0.173 0.000 0.741 1094 K CB -1.426 31.069 32.500 -0.008 0.000 1.542 1094 K HN 0.657 nan 8.250 nan 0.000 0.446 1095 Q N -1.981 117.733 119.800 -0.144 0.000 2.575 1095 Q HA 0.665 5.005 4.340 0.001 0.000 0.290 1095 Q C -1.104 174.861 176.000 -0.059 0.000 0.963 1095 Q CA -1.166 54.613 55.803 -0.040 0.000 0.783 1095 Q CB 2.060 30.767 28.738 -0.053 0.000 1.467 1095 Q HN 0.207 nan 8.270 nan 0.000 0.402 1096 c N 1.098 119.582 118.600 -0.194 0.000 2.707 1096 c HA 0.841 5.412 4.570 0.001 0.000 0.313 1096 c C -1.548 172.142 174.090 -0.667 0.000 1.209 1096 c CA -0.379 55.693 56.329 -0.429 0.000 1.635 1096 c CB 1.326 43.363 42.510 -0.789 0.000 2.206 1096 c HN 0.759 nan 8.230 nan 0.000 0.485 1097 L N 3.947 124.769 121.223 -0.668 0.000 2.381 1097 L HA 0.560 4.901 4.340 0.001 0.000 0.274 1097 L C -0.745 175.556 176.870 -0.950 0.000 0.988 1097 L CA -0.105 54.349 54.840 -0.643 0.000 0.824 1097 L CB 1.151 42.928 42.059 -0.469 0.000 1.263 1097 L HN 0.643 nan 8.230 nan 0.000 0.410 1098 W N 3.663 124.739 121.300 -0.373 0.000 2.390 1098 W HA 0.456 5.117 4.660 0.001 0.000 0.312 1098 W C -0.791 175.544 176.519 -0.307 0.000 1.123 1098 W CA -0.495 56.717 57.345 -0.221 0.000 1.202 1098 W CB 1.421 30.934 29.460 0.087 0.000 1.251 1098 W HN 0.234 nan 8.180 nan 0.000 0.511 1099 F N 3.177 123.156 119.950 0.049 0.000 2.538 1099 F HA 0.354 4.882 4.527 0.001 0.000 0.325 1099 F C -1.315 174.145 175.800 -0.567 0.000 1.066 1099 F CA -3.120 54.521 58.000 -0.598 0.000 0.946 1099 F CB 0.878 39.190 39.000 -1.148 0.000 1.199 1099 F HN 0.057 nan 8.300 nan 0.000 0.473 1100 P HA 0.118 nan 4.420 nan 0.000 0.258 1100 P C -0.961 176.272 177.300 -0.111 0.000 1.416 1100 P CA 0.447 63.363 63.100 -0.307 0.000 0.927 1100 P CB -0.158 31.299 31.700 -0.405 0.000 1.444 1101 F N -1.252 118.703 119.950 0.008 0.000 2.715 1101 F HA 0.689 5.217 4.527 0.001 0.000 0.318 1101 F C -0.710 175.100 175.800 0.018 0.000 1.141 1101 F CA -1.547 56.434 58.000 -0.031 0.000 0.950 1101 F CB 0.246 39.191 39.000 -0.091 0.000 1.374 1101 F HN -0.256 nan 8.300 nan 0.000 0.477 1102 N N -1.432 117.449 118.700 0.302 0.000 3.038 1102 N HA 0.321 5.061 4.740 0.001 0.000 0.307 1102 N C 0.242 175.851 175.510 0.165 0.000 1.441 1102 N CA -0.293 52.887 53.050 0.216 0.000 0.772 1102 N CB 0.687 39.263 38.487 0.148 0.000 1.651 1102 N HN 0.724 nan 8.380 nan 0.000 0.593 1103 S N -1.055 114.701 115.700 0.094 0.000 2.465 1103 S HA -0.144 4.326 4.470 0.001 0.000 0.241 1103 S C 1.111 175.716 174.600 0.009 0.000 1.000 1103 S CA 0.977 59.196 58.200 0.032 0.000 0.964 1103 S CB -0.652 62.557 63.200 0.015 0.000 0.763 1103 S HN 0.540 nan 8.310 nan 0.000 0.512 1104 M N 1.676 121.293 119.600 0.028 0.000 2.428 1104 M HA 0.314 4.794 4.480 0.001 0.000 0.239 1104 M C 0.359 176.664 176.300 0.009 0.000 1.121 1104 M CA 0.049 55.357 55.300 0.013 0.000 1.019 1104 M CB 0.244 32.857 32.600 0.022 0.000 1.485 1104 M HN 0.023 nan 8.290 nan 0.000 0.484 1105 S N 0.937 116.646 115.700 0.014 0.000 2.564 1105 S HA 0.274 4.745 4.470 0.001 0.000 0.278 1105 S C 0.509 175.064 174.600 -0.075 0.000 1.333 1105 S CA -0.794 57.401 58.200 -0.008 0.000 1.048 1105 S CB 0.558 63.774 63.200 0.028 0.000 0.900 1105 S HN 0.526 nan 8.310 nan 0.000 0.505 1106 S N 1.685 117.345 115.700 -0.068 0.000 2.549 1106 S HA 0.490 4.961 4.470 0.001 0.000 0.283 1106 S C 1.270 175.785 174.600 -0.141 0.000 1.320 1106 S CA -0.098 58.051 58.200 -0.085 0.000 1.058 1106 S CB 0.369 63.536 63.200 -0.056 0.000 0.882 1106 S HN 1.611 nan 8.310 nan 0.000 0.498 1107 G N 1.196 109.910 108.800 -0.143 0.000 2.176 1107 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 1107 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 1107 G C -0.036 174.709 174.900 -0.258 0.000 0.979 1107 G CA -0.001 44.992 45.100 -0.179 0.000 0.641 1107 G HN 1.216 nan 8.290 nan 0.000 0.530 1108 V N 0.800 120.548 119.914 -0.276 0.000 2.483 1108 V HA 0.696 4.817 4.120 0.001 0.000 0.295 1108 V C 0.267 176.239 176.094 -0.203 0.000 1.035 1108 V CA -0.532 61.563 62.300 -0.341 0.000 0.896 1108 V CB 1.781 33.344 31.823 -0.433 0.000 0.986 1108 V HN 0.296 nan 8.190 nan 0.000 0.447 1109 K N 2.924 123.211 120.400 -0.188 0.000 2.426 1109 K HA 0.555 4.876 4.320 0.001 0.000 0.251 1109 K C -0.928 175.614 176.600 -0.097 0.000 0.941 1109 K CA -1.003 55.214 56.287 -0.117 0.000 0.808 1109 K CB 2.897 35.339 32.500 -0.096 0.000 1.265 1109 K HN 0.522 nan 8.250 nan 0.000 0.432 1110 K N 1.482 121.848 120.400 -0.057 0.000 2.202 1110 K HA 0.134 4.455 4.320 0.001 0.000 0.264 1110 K C -0.487 176.104 176.600 -0.014 0.000 1.010 1110 K CA -0.056 56.212 56.287 -0.032 0.000 0.940 1110 K CB 0.855 33.353 32.500 -0.004 0.000 0.983 1110 K HN 0.512 nan 8.250 nan 0.000 0.475 1111 E N 1.870 122.069 120.200 -0.001 0.000 2.290 1111 E HA 0.176 4.526 4.350 0.001 0.000 0.274 1111 E C -1.643 175.014 176.600 0.095 0.000 0.889 1111 E CA -0.673 55.750 56.400 0.039 0.000 0.760 1111 E CB 0.819 30.515 29.700 -0.007 0.000 1.206 1111 E HN 0.357 nan 8.360 nan 0.000 0.419 1112 F N 3.037 122.992 119.950 0.009 0.000 2.459 1112 F HA 0.627 5.155 4.527 0.001 0.000 0.346 1112 F C 0.385 176.222 175.800 0.062 0.000 1.128 1112 F CA 0.977 58.990 58.000 0.022 0.000 1.268 1112 F CB 1.215 40.201 39.000 -0.023 0.000 1.161 1112 F HN 0.450 nan 8.300 nan 0.000 0.583 1113 G N 3.941 112.271 108.800 -0.783 0.000 2.269 1113 G HA2 0.117 4.078 3.960 0.001 0.000 0.297 1113 G HA3 0.117 4.078 3.960 0.001 0.000 0.297 1113 G C -0.375 174.190 174.900 -0.559 0.000 1.340 1113 G CA -0.593 44.268 45.100 -0.398 0.000 1.240 1113 G HN 0.904 nan 8.290 nan 0.000 0.596 1114 H N 0.873 119.652 119.070 -0.485 0.000 2.394 1114 H HA -0.171 4.386 4.556 0.001 0.000 0.297 1114 H C 2.355 177.506 175.328 -0.294 0.000 1.113 1114 H CA 1.721 57.578 56.048 -0.318 0.000 1.277 1114 H CB 0.613 30.304 29.762 -0.118 0.000 1.370 1114 H HN 0.593 nan 8.280 nan 0.000 0.506 1115 E N 0.939 120.962 120.200 -0.296 0.000 2.489 1115 E HA -0.046 4.304 4.350 0.001 0.000 0.193 1115 E C -0.577 175.720 176.600 -0.504 0.000 1.057 1115 E CA 0.168 56.305 56.400 -0.437 0.000 0.866 1115 E CB 0.092 29.441 29.700 -0.584 0.000 0.916 1115 E HN 0.254 nan 8.360 nan 0.000 0.500 1116 F N 1.454 121.329 119.950 -0.125 0.000 2.450 1116 F HA 0.421 4.948 4.527 0.001 0.000 0.332 1116 F C 0.097 175.857 175.800 -0.067 0.000 1.093 1116 F CA -1.166 56.777 58.000 -0.094 0.000 1.003 1116 F CB 1.377 40.322 39.000 -0.091 0.000 1.151 1116 F HN -0.251 nan 8.300 nan 0.000 0.474 1117 D N 2.694 123.236 120.400 0.237 0.000 2.593 1117 D HA 0.312 4.952 4.640 0.001 0.000 0.251 1117 D C -1.253 175.063 176.300 0.026 0.000 1.140 1117 D CA -0.367 53.685 54.000 0.088 0.000 0.855 1117 D CB 2.513 43.421 40.800 0.180 0.000 1.267 1117 D HN 0.310 nan 8.370 nan 0.000 0.532 1118 L N 3.322 124.451 121.223 -0.157 0.000 2.289 1118 L HA 0.425 4.765 4.340 0.001 0.000 0.285 1118 L C -1.594 175.010 176.870 -0.443 0.000 1.049 1118 L CA -0.254 54.488 54.840 -0.163 0.000 0.804 1118 L CB 0.530 42.549 42.059 -0.068 0.000 1.195 1118 L HN 0.226 nan 8.230 nan 0.000 0.428 1119 Y N 3.240 123.283 120.300 -0.429 0.000 2.332 1119 Y HA 0.450 5.001 4.550 0.001 0.000 0.326 1119 Y C -0.303 175.500 175.900 -0.162 0.000 0.978 1119 Y CA -0.653 57.153 58.100 -0.490 0.000 1.205 1119 Y CB 1.364 39.017 38.460 -1.345 0.000 1.131 1119 Y HN 0.561 nan 8.280 nan 0.000 0.462 1120 E N 2.226 122.548 120.200 0.204 0.000 2.156 1120 E HA 0.134 4.485 4.350 0.001 0.000 0.279 1120 E C -0.570 176.217 176.600 0.311 0.000 0.965 1120 E CA -0.942 55.612 56.400 0.256 0.000 0.789 1120 E CB 0.992 30.770 29.700 0.130 0.000 1.098 1120 E HN 0.399 nan 8.360 nan 0.000 0.397 1121 N N 2.945 121.817 118.700 0.288 0.000 2.434 1121 N HA -0.075 4.666 4.740 0.001 0.000 0.268 1121 N C 0.340 175.829 175.510 -0.035 0.000 1.256 1121 N CA 0.482 53.480 53.050 -0.085 0.000 0.914 1121 N CB 0.584 39.205 38.487 0.223 0.000 1.088 1121 N HN 0.428 nan 8.380 nan 0.000 0.478 1122 K N 2.107 122.388 120.400 -0.199 0.000 2.442 1122 K HA -0.114 4.207 4.320 0.001 0.000 0.198 1122 K C 0.347 176.858 176.600 -0.148 0.000 1.044 1122 K CA 0.748 56.960 56.287 -0.125 0.000 0.948 1122 K CB 0.275 32.699 32.500 -0.127 0.000 0.762 1122 K HN 0.492 nan 8.250 nan 0.000 0.472 1123 D N -0.451 119.814 120.400 -0.226 0.000 2.310 1123 D HA -0.103 4.538 4.640 0.001 0.000 0.212 1123 D C 0.345 176.247 176.300 -0.664 0.000 0.965 1123 D CA 1.036 54.765 54.000 -0.451 0.000 0.879 1123 D CB 0.168 40.608 40.800 -0.599 0.000 0.921 1123 D HN 0.292 nan 8.370 nan 0.000 0.510 1124 Y N -0.721 119.566 120.300 -0.023 0.000 2.660 1124 Y HA 0.376 4.926 4.550 0.001 0.000 0.254 1124 Y C 0.210 176.108 175.900 -0.004 0.000 1.176 1124 Y CA -0.390 57.713 58.100 0.005 0.000 1.195 1124 Y CB 0.520 39.002 38.460 0.038 0.000 1.190 1124 Y HN -0.191 nan 8.280 nan 0.000 0.535 1125 I N 1.886 122.478 120.570 0.038 0.000 2.330 1125 I HA 0.270 4.441 4.170 0.001 0.000 0.286 1125 I C -0.164 175.934 176.117 -0.031 0.000 1.025 1125 I CA -0.881 60.415 61.300 -0.007 0.000 1.197 1125 I CB 0.856 38.822 38.000 -0.057 0.000 1.358 1125 I HN 0.031 nan 8.210 nan 0.000 0.467 1126 R N 4.472 124.968 120.500 -0.008 0.000 2.526 1126 R HA -0.125 4.216 4.340 0.001 0.000 0.319 1126 R C 0.631 176.962 176.300 0.053 0.000 0.888 1126 R CA 0.140 56.252 56.100 0.020 0.000 1.127 1126 R CB -0.240 30.085 30.300 0.042 0.000 0.888 1126 R HN 0.647 nan 8.270 nan 0.000 0.410 1127 N N 1.822 120.562 118.700 0.067 0.000 2.235 1127 N HA 0.022 4.762 4.740 0.001 0.000 0.209 1127 N C -0.328 175.269 175.510 0.145 0.000 1.122 1127 N CA -0.532 52.599 53.050 0.134 0.000 0.845 1127 N CB 0.224 38.745 38.487 0.056 0.000 1.004 1127 N HN 0.570 nan 8.380 nan 0.000 0.499 1128 c N -0.495 118.177 118.600 0.119 0.000 2.971 1128 c HA 0.877 5.448 4.570 0.001 0.000 0.310 1128 c C 0.221 174.353 174.090 0.070 0.000 1.285 1128 c CA -1.693 54.668 56.329 0.054 0.000 1.593 1128 c CB 0.556 43.081 42.510 0.024 0.000 2.076 1128 c HN 0.348 nan 8.230 nan 0.000 0.472 1129 I N -0.871 119.701 120.570 0.003 0.000 2.910 1129 I HA 0.743 4.914 4.170 0.001 0.000 0.310 1129 I C -0.940 175.186 176.117 0.016 0.000 1.043 1129 I CA -1.201 60.109 61.300 0.017 0.000 1.053 1129 I CB 1.651 39.619 38.000 -0.052 0.000 1.242 1129 I HN 0.636 nan 8.210 nan 0.000 0.452 1130 I N 3.603 124.191 120.570 0.029 0.000 2.382 1130 I HA 0.526 4.697 4.170 0.001 0.000 0.285 1130 I C 0.865 176.996 176.117 0.022 0.000 1.007 1130 I CA -0.020 61.294 61.300 0.023 0.000 1.142 1130 I CB 0.904 38.921 38.000 0.028 0.000 1.289 1130 I HN 1.121 nan 8.210 nan 0.000 0.453 1131 G N 6.300 115.109 108.800 0.015 0.000 2.536 1131 G HA2 -0.310 3.650 3.960 0.001 0.000 0.280 1131 G HA3 -0.310 3.650 3.960 0.001 0.000 0.280 1131 G C 0.693 175.604 174.900 0.020 0.000 1.152 1131 G CA 0.101 45.211 45.100 0.018 0.000 0.970 1131 G HN 0.607 nan 8.290 nan 0.000 0.549 1132 K N 1.959 122.379 120.400 0.032 0.000 2.486 1132 K HA 0.327 4.647 4.320 0.001 0.000 0.194 1132 K C 1.642 178.273 176.600 0.050 0.000 1.033 1132 K CA 0.857 57.171 56.287 0.044 0.000 1.004 1132 K CB -0.175 32.360 32.500 0.058 0.000 0.798 1132 K HN 1.951 nan 8.250 nan 0.000 0.495 1133 G N 3.081 111.908 108.800 0.045 0.000 2.323 1133 G HA2 -0.331 3.630 3.960 0.001 0.000 0.292 1133 G HA3 -0.331 3.630 3.960 0.001 0.000 0.292 1133 G C 0.658 175.616 174.900 0.097 0.000 1.040 1133 G CA 0.747 45.886 45.100 0.064 0.000 0.942 1133 G HN 0.519 nan 8.290 nan 0.000 0.506 1134 R N -0.233 120.314 120.500 0.080 0.000 2.193 1134 R HA -0.008 4.333 4.340 0.001 0.000 0.229 1134 R C 2.209 178.547 176.300 0.063 0.000 1.110 1134 R CA 1.672 57.815 56.100 0.072 0.000 0.988 1134 R CB -0.396 29.940 30.300 0.060 0.000 0.871 1134 R HN 0.870 nan 8.270 nan 0.000 0.458 1135 S N -0.376 115.367 115.700 0.071 0.000 2.614 1135 S HA 0.009 4.479 4.470 0.001 0.000 0.230 1135 S C -0.033 174.611 174.600 0.073 0.000 0.952 1135 S CA -0.945 57.285 58.200 0.050 0.000 0.949 1135 S CB -0.352 62.870 63.200 0.036 0.000 0.786 1135 S HN 0.388 nan 8.310 nan 0.000 0.478 1136 Y N 2.879 123.167 120.300 -0.020 0.000 2.526 1136 Y HA 0.325 4.876 4.550 0.001 0.000 0.330 1136 Y C 0.657 176.534 175.900 -0.037 0.000 1.156 1136 Y CA 0.075 58.161 58.100 -0.024 0.000 1.419 1136 Y CB 0.497 38.947 38.460 -0.017 0.000 1.250 1136 Y HN 0.130 nan 8.280 nan 0.000 0.540 1137 K N 4.814 124.822 120.400 -0.653 0.000 2.619 1137 K HA 0.255 4.576 4.320 0.001 0.000 0.201 1137 K C 0.538 176.679 176.600 -0.765 0.000 1.090 1137 K CA -0.006 55.941 56.287 -0.567 0.000 1.063 1137 K CB 0.682 33.025 32.500 -0.262 0.000 0.810 1137 K HN 0.871 nan 8.250 nan 0.000 0.506 1138 G N 0.602 108.525 108.800 -1.462 0.000 2.611 1138 G HA2 0.025 3.985 3.960 0.001 0.000 0.273 1138 G HA3 0.025 3.985 3.960 0.001 0.000 0.273 1138 G C 0.761 175.269 174.900 -0.653 0.000 1.305 1138 G CA -0.061 44.537 45.100 -0.837 0.000 1.010 1138 G HN 0.167 nan 8.290 nan 0.000 0.509 1139 T N -2.814 111.495 114.554 -0.408 0.000 3.134 1139 T HA 0.280 4.630 4.350 0.001 0.000 0.260 1139 T C 0.490 175.160 174.700 -0.049 0.000 1.027 1139 T CA -0.369 61.379 62.100 -0.586 0.000 0.913 1139 T CB -0.008 68.549 68.868 -0.519 0.000 1.046 1139 T HN 0.213 nan 8.240 nan 0.000 0.553 1140 V N 3.506 123.507 119.914 0.145 0.000 2.599 1140 V HA 0.284 4.405 4.120 0.001 0.000 0.300 1140 V C 1.045 177.289 176.094 0.251 0.000 1.034 1140 V CA 0.627 63.041 62.300 0.190 0.000 1.115 1140 V CB 0.823 32.749 31.823 0.173 0.000 0.934 1140 V HN 0.778 nan 8.190 nan 0.000 0.485 1141 S N 4.552 120.375 115.700 0.205 0.000 2.902 1141 S HA 0.467 4.938 4.470 0.001 0.000 0.250 1141 S C -0.424 174.232 174.600 0.093 0.000 1.046 1141 S CA -0.366 57.945 58.200 0.185 0.000 1.069 1141 S CB 0.079 63.410 63.200 0.218 0.000 0.967 1141 S HN 0.575 nan 8.310 nan 0.000 0.530 1142 I N 2.141 122.757 120.570 0.076 0.000 2.619 1142 I HA 0.511 4.681 4.170 0.001 0.000 0.292 1142 I C 0.037 176.175 176.117 0.034 0.000 1.100 1142 I CA -0.429 60.897 61.300 0.045 0.000 1.043 1142 I CB 2.232 40.256 38.000 0.041 0.000 1.239 1142 I HN 0.355 nan 8.210 nan 0.000 0.420 1143 T N 2.744 117.310 114.554 0.021 0.000 2.726 1143 T HA 0.199 4.550 4.350 0.001 0.000 0.294 1143 T C 1.211 175.913 174.700 0.004 0.000 1.013 1143 T CA 0.111 62.219 62.100 0.014 0.000 0.996 1143 T CB 0.876 69.745 68.868 0.001 0.000 1.016 1143 T HN 0.832 nan 8.240 nan 0.000 0.529 1144 K N 0.404 120.801 120.400 -0.005 0.000 2.103 1144 K HA -0.131 4.190 4.320 0.001 0.000 0.207 1144 K C 2.166 178.759 176.600 -0.013 0.000 1.048 1144 K CA 1.795 58.075 56.287 -0.012 0.000 0.930 1144 K CB -0.563 31.925 32.500 -0.020 0.000 0.716 1144 K HN 0.607 nan 8.250 nan 0.000 0.444 1145 S N -0.419 115.270 115.700 -0.018 0.000 2.603 1145 S HA 0.192 4.662 4.470 0.001 0.000 0.220 1145 S C 1.306 175.902 174.600 -0.007 0.000 0.967 1145 S CA 0.095 58.286 58.200 -0.016 0.000 0.920 1145 S CB -0.003 63.182 63.200 -0.024 0.000 0.773 1145 S HN 0.694 nan 8.310 nan 0.000 0.529 1146 G N 0.871 109.670 108.800 -0.001 0.000 2.130 1146 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 1146 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 1146 G C -0.139 174.767 174.900 0.009 0.000 0.999 1146 G CA -0.053 45.050 45.100 0.006 0.000 0.686 1146 G HN 0.580 nan 8.290 nan 0.000 0.515 1147 I N 0.790 121.365 120.570 0.008 0.000 2.365 1147 I HA 0.282 4.452 4.170 0.001 0.000 0.291 1147 I C 0.962 177.088 176.117 0.016 0.000 1.004 1147 I CA -0.722 60.586 61.300 0.013 0.000 1.311 1147 I CB 1.365 39.373 38.000 0.014 0.000 1.401 1147 I HN 0.056 nan 8.210 nan 0.000 0.491 1148 K N 5.384 125.795 120.400 0.017 0.000 2.451 1148 K HA 0.142 4.463 4.320 0.001 0.000 0.280 1148 K C -0.703 175.898 176.600 0.002 0.000 1.020 1148 K CA -0.425 55.871 56.287 0.015 0.000 1.008 1148 K CB 0.508 33.017 32.500 0.015 0.000 0.917 1148 K HN 0.665 nan 8.250 nan 0.000 0.478 1149 c N 3.647 122.238 118.600 -0.016 0.000 2.652 1149 c HA 0.070 4.640 4.570 0.001 0.000 0.412 1149 c C 0.600 174.631 174.090 -0.099 0.000 1.294 1149 c CA -0.440 55.846 56.329 -0.072 0.000 2.127 1149 c CB 0.425 42.867 42.510 -0.113 0.000 2.691 1149 c HN 0.797 nan 8.230 nan 0.000 0.615 1150 Q N 3.050 122.776 119.800 -0.123 0.000 2.293 1150 Q HA 0.270 4.611 4.340 0.001 0.000 0.251 1150 Q C -2.426 173.427 176.000 -0.245 0.000 0.930 1150 Q CA -1.074 54.665 55.803 -0.106 0.000 0.893 1150 Q CB 0.778 29.514 28.738 -0.004 0.000 1.215 1150 Q HN 0.440 nan 8.270 nan 0.000 0.425 1151 P HA -0.036 nan 4.420 nan 0.000 0.271 1151 P C -0.639 176.606 177.300 -0.091 0.000 1.216 1151 P CA 0.063 63.082 63.100 -0.136 0.000 0.771 1151 P CB 0.319 31.997 31.700 -0.037 0.000 0.864 1152 W N 1.655 122.971 121.300 0.027 0.000 2.342 1152 W HA -0.172 4.489 4.660 0.001 0.000 0.297 1152 W C 2.337 178.978 176.519 0.202 0.000 1.213 1152 W CA 1.721 59.120 57.345 0.091 0.000 1.251 1152 W CB -1.171 28.310 29.460 0.035 0.000 1.136 1152 W HN 0.342 nan 8.180 nan 0.000 0.526 1153 S N -1.173 114.712 115.700 0.309 0.000 2.515 1153 S HA 0.001 4.471 4.470 0.001 0.000 0.231 1153 S C 1.054 175.744 174.600 0.151 0.000 0.987 1153 S CA 0.451 58.777 58.200 0.211 0.000 0.936 1153 S CB -0.352 62.928 63.200 0.134 0.000 0.766 1153 S HN 0.031 nan 8.310 nan 0.000 0.528 1154 S N 0.142 115.929 115.700 0.145 0.000 2.646 1154 S HA 0.564 5.035 4.470 0.001 0.000 0.276 1154 S C 0.469 175.129 174.600 0.100 0.000 1.222 1154 S CA -0.723 57.528 58.200 0.084 0.000 1.014 1154 S CB 0.685 63.910 63.200 0.041 0.000 0.991 1154 S HN 0.303 nan 8.310 nan 0.000 0.533 1155 M N 2.996 122.607 119.600 0.018 0.000 2.416 1155 M HA 0.427 4.907 4.480 0.001 0.000 0.337 1155 M C -0.867 175.413 176.300 -0.034 0.000 1.074 1155 M CA 0.297 55.581 55.300 -0.027 0.000 0.968 1155 M CB -0.388 32.166 32.600 -0.075 0.000 1.472 1155 M HN 0.468 nan 8.290 nan 0.000 0.539 1156 I N 0.548 121.099 120.570 -0.031 0.000 2.498 1156 I HA 0.282 4.452 4.170 0.001 0.000 0.290 1156 I C -1.738 174.327 176.117 -0.086 0.000 1.032 1156 I CA -1.612 59.644 61.300 -0.074 0.000 1.073 1156 I CB 2.703 40.670 38.000 -0.055 0.000 1.251 1156 I HN -0.133 nan 8.210 nan 0.000 0.426 1157 P HA -0.007 nan 4.420 nan 0.000 0.227 1157 P C -0.435 176.595 177.300 -0.450 0.000 1.161 1157 P CA 0.955 63.841 63.100 -0.356 0.000 0.788 1157 P CB 0.090 31.485 31.700 -0.508 0.000 0.822 1158 H N -0.261 118.795 119.070 -0.024 0.000 2.488 1158 H HA 0.312 4.869 4.556 0.001 0.000 0.322 1158 H C 0.190 175.456 175.328 -0.104 0.000 1.078 1158 H CA -0.613 55.395 56.048 -0.066 0.000 1.260 1158 H CB 0.736 30.446 29.762 -0.088 0.000 1.425 1158 H HN -0.002 nan 8.280 nan 0.000 0.471 1159 E N 3.841 124.050 120.200 0.015 0.000 2.301 1159 E HA 0.178 4.529 4.350 0.001 0.000 0.275 1159 E C -0.071 176.503 176.600 -0.044 0.000 1.030 1159 E CA -0.504 55.864 56.400 -0.054 0.000 0.852 1159 E CB 0.949 30.627 29.700 -0.036 0.000 1.060 1159 E HN 0.716 nan 8.360 nan 0.000 0.401 1160 H N -1.687 117.324 119.070 -0.098 0.000 2.918 1160 H HA 0.243 4.799 4.556 0.001 0.000 0.303 1160 H C -0.679 174.737 175.328 0.146 0.000 1.380 1160 H CA -0.823 55.229 56.048 0.007 0.000 1.134 1160 H CB 0.882 30.520 29.762 -0.206 0.000 1.842 1160 H HN 0.420 nan 8.280 nan 0.000 0.533 1161 S N -0.434 115.495 115.700 0.381 0.000 2.663 1161 S HA 0.244 4.714 4.470 0.001 0.000 0.243 1161 S C -0.334 174.413 174.600 0.245 0.000 1.009 1161 S CA -0.658 57.657 58.200 0.191 0.000 0.988 1161 S CB -0.706 62.546 63.200 0.086 0.000 0.896 1161 S HN 0.345 nan 8.310 nan 0.000 0.502 1162 F N 3.015 123.323 119.950 0.598 0.000 2.661 1162 F HA 0.416 4.943 4.527 0.001 0.000 0.356 1162 F C 0.268 176.268 175.800 0.332 0.000 1.244 1162 F CA -0.583 57.676 58.000 0.432 0.000 1.290 1162 F CB -0.224 39.094 39.000 0.530 0.000 1.677 1162 F HN 0.115 nan 8.300 nan 0.000 0.649 1163 L N 3.420 124.788 121.223 0.242 0.000 2.375 1163 L HA 0.329 4.670 4.340 0.001 0.000 0.268 1163 L C -0.911 176.012 176.870 0.089 0.000 1.058 1163 L CA -2.032 52.902 54.840 0.157 0.000 0.803 1163 L CB 0.755 42.864 42.059 0.084 0.000 1.212 1163 L HN 0.076 nan 8.230 nan 0.000 0.451 1164 P HA -0.241 nan 4.420 nan 0.000 0.217 1164 P C 0.977 178.287 177.300 0.017 0.000 1.158 1164 P CA 1.443 64.565 63.100 0.037 0.000 0.887 1164 P CB 0.239 31.962 31.700 0.038 0.000 0.792 1165 S N -0.890 114.823 115.700 0.020 0.000 2.537 1165 S HA 0.220 4.690 4.470 0.001 0.000 0.246 1165 S C 0.546 175.164 174.600 0.030 0.000 1.036 1165 S CA -0.530 57.680 58.200 0.016 0.000 1.041 1165 S CB -0.721 62.485 63.200 0.009 0.000 0.799 1165 S HN 0.292 nan 8.310 nan 0.000 0.456 1166 S N 0.519 116.238 115.700 0.031 0.000 2.722 1166 S HA 0.397 4.867 4.470 0.001 0.000 0.292 1166 S C 0.774 175.414 174.600 0.067 0.000 1.135 1166 S CA -0.795 57.443 58.200 0.063 0.000 1.003 1166 S CB 0.256 63.475 63.200 0.031 0.000 1.067 1166 S HN 0.536 nan 8.310 nan 0.000 0.546 1167 Y N -0.342 119.927 120.300 -0.052 0.000 2.639 1167 Y HA 0.308 4.858 4.550 0.001 0.000 0.297 1167 Y C 1.522 177.393 175.900 -0.049 0.000 1.151 1167 Y CA 0.189 58.262 58.100 -0.045 0.000 1.335 1167 Y CB -0.205 38.230 38.460 -0.043 0.000 0.994 1167 Y HN 0.488 nan 8.280 nan 0.000 0.548 1168 R N 0.392 120.556 120.500 -0.560 0.000 2.596 1168 R HA 0.276 4.617 4.340 0.001 0.000 0.369 1168 R C 0.905 177.095 176.300 -0.183 0.000 1.042 1168 R CA 0.353 56.161 56.100 -0.485 0.000 1.120 1168 R CB 0.967 30.761 30.300 -0.842 0.000 1.353 1168 R HN 0.402 nan 8.270 nan 0.000 0.564 1169 G N 0.608 109.330 108.800 -0.130 0.000 3.899 1169 G HA2 -0.002 3.958 3.960 0.001 0.000 0.293 1169 G HA3 -0.002 3.958 3.960 0.001 0.000 0.293 1169 G C 0.806 175.645 174.900 -0.103 0.000 1.054 1169 G CA -0.308 44.738 45.100 -0.089 0.000 0.846 1169 G HN 0.063 nan 8.290 nan 0.000 0.525 1170 K N 0.529 120.867 120.400 -0.104 0.000 1.978 1170 K HA -0.091 4.230 4.320 0.001 0.000 0.214 1170 K C 0.666 177.207 176.600 -0.098 0.000 1.049 1170 K CA 1.536 57.775 56.287 -0.080 0.000 0.939 1170 K CB 0.088 32.550 32.500 -0.062 0.000 0.721 1170 K HN 0.110 nan 8.250 nan 0.000 0.441 1171 D N 0.940 121.254 120.400 -0.144 0.000 2.525 1171 D HA 0.113 4.753 4.640 0.001 0.000 0.229 1171 D C -0.415 175.757 176.300 -0.214 0.000 1.202 1171 D CA -0.023 53.892 54.000 -0.141 0.000 0.828 1171 D CB 0.274 41.002 40.800 -0.119 0.000 1.008 1171 D HN 0.195 nan 8.370 nan 0.000 0.493 1172 L N 1.141 122.176 121.223 -0.314 0.000 2.367 1172 L HA 0.267 4.607 4.340 0.001 0.000 0.275 1172 L C 0.307 177.069 176.870 -0.180 0.000 1.129 1172 L CA 0.342 54.873 54.840 -0.516 0.000 0.839 1172 L CB 0.618 42.257 42.059 -0.701 0.000 1.133 1172 L HN -0.112 nan 8.230 nan 0.000 0.453 1173 Q N 2.492 122.268 119.800 -0.041 0.000 2.391 1173 Q HA 0.223 4.564 4.340 0.001 0.000 0.279 1173 Q C -0.563 175.425 176.000 -0.021 0.000 1.028 1173 Q CA -0.585 55.257 55.803 0.065 0.000 0.836 1173 Q CB 1.954 30.782 28.738 0.151 0.000 1.414 1173 Q HN 0.664 nan 8.270 nan 0.000 0.397 1174 E N 1.021 121.141 120.200 -0.133 0.000 3.439 1174 E HA -0.292 4.058 4.350 0.001 0.000 0.385 1174 E C -0.159 176.327 176.600 -0.190 0.000 1.557 1174 E CA 2.054 58.262 56.400 -0.321 0.000 1.684 1174 E CB -0.885 28.275 29.700 -0.901 0.000 1.677 1174 E HN 0.977 nan 8.360 nan 0.000 0.455 1175 N N 0.532 118.996 118.700 -0.393 0.000 2.497 1175 N HA 0.073 4.813 4.740 0.001 0.000 0.284 1175 N C -1.017 174.460 175.510 -0.056 0.000 1.459 1175 N CA -0.155 52.753 53.050 -0.236 0.000 0.899 1175 N CB -0.279 38.090 38.487 -0.196 0.000 1.316 1175 N HN 0.101 nan 8.380 nan 0.000 0.500 1176 Y N 0.475 120.919 120.300 0.239 0.000 2.309 1176 Y HA 0.260 4.810 4.550 0.001 0.000 0.327 1176 Y C 1.257 177.350 175.900 0.322 0.000 1.172 1176 Y CA -1.623 56.610 58.100 0.222 0.000 1.280 1176 Y CB 0.451 38.998 38.460 0.145 0.000 1.234 1176 Y HN 0.085 nan 8.280 nan 0.000 0.512 1177 c N 5.698 124.540 118.600 0.403 0.000 2.596 1177 c HA 0.314 4.885 4.570 0.001 0.000 0.414 1177 c C 0.589 174.854 174.090 0.291 0.000 1.396 1177 c CA -0.436 56.059 56.329 0.276 0.000 1.698 1177 c CB -1.118 41.509 42.510 0.196 0.000 2.572 1177 c HN 0.632 nan 8.230 nan 0.000 0.604 1178 R N 2.301 122.828 120.500 0.045 0.000 2.739 1178 R HA 0.352 4.692 4.340 0.001 0.000 0.271 1178 R C -1.056 175.023 176.300 -0.368 0.000 1.010 1178 R CA -0.656 55.367 56.100 -0.129 0.000 0.897 1178 R CB 1.456 31.527 30.300 -0.382 0.000 1.236 1178 R HN 0.634 nan 8.270 nan 0.000 0.466 1179 N N 1.543 120.166 118.700 -0.129 0.000 2.844 1179 N HA 0.295 5.036 4.740 0.001 0.000 0.268 1179 N C -2.710 172.852 175.510 0.087 0.000 1.574 1179 N CA -1.920 51.164 53.050 0.058 0.000 0.838 1179 N CB 0.822 39.413 38.487 0.172 0.000 1.177 1179 N HN 0.123 nan 8.380 nan 0.000 0.495 1180 P HA 0.020 nan 4.420 nan 0.000 0.260 1180 P C -0.054 177.312 177.300 0.110 0.000 1.172 1180 P CA 0.419 63.550 63.100 0.052 0.000 0.760 1180 P CB 0.301 32.071 31.700 0.115 0.000 0.773 1181 R N 2.580 123.115 120.500 0.058 0.000 3.932 1181 R HA -0.231 4.110 4.340 0.001 0.000 0.318 1181 R C 1.034 177.389 176.300 0.093 0.000 1.219 1181 R CA 0.762 56.905 56.100 0.072 0.000 0.889 1181 R CB -2.696 27.651 30.300 0.077 0.000 1.309 1181 R HN 0.916 nan 8.270 nan 0.000 0.537 1182 G N 0.595 109.461 108.800 0.109 0.000 2.356 1182 G HA2 -0.327 3.633 3.960 0.001 0.000 0.296 1182 G HA3 -0.327 3.633 3.960 0.001 0.000 0.296 1182 G C 0.692 175.663 174.900 0.118 0.000 1.022 1182 G CA 0.831 45.999 45.100 0.114 0.000 0.961 1182 G HN 0.666 nan 8.290 nan 0.000 0.510 1183 E N -0.758 119.534 120.200 0.153 0.000 2.158 1183 E HA -0.008 4.342 4.350 0.001 0.000 0.191 1183 E C 1.273 177.912 176.600 0.065 0.000 0.982 1183 E CA 0.703 57.169 56.400 0.110 0.000 0.823 1183 E CB 0.213 29.987 29.700 0.124 0.000 0.766 1183 E HN 0.653 nan 8.360 nan 0.000 0.468 1184 E N -0.429 119.830 120.200 0.097 0.000 2.446 1184 E HA 0.174 4.525 4.350 0.001 0.000 0.251 1184 E C 1.154 177.805 176.600 0.084 0.000 1.087 1184 E CA -0.197 56.227 56.400 0.039 0.000 0.937 1184 E CB 0.525 30.201 29.700 -0.039 0.000 1.254 1184 E HN 0.100 nan 8.360 nan 0.000 0.479 1185 G N -0.572 108.267 108.800 0.065 0.000 2.470 1185 G HA2 0.115 4.076 3.960 0.001 0.000 0.220 1185 G HA3 0.115 4.076 3.960 0.001 0.000 0.220 1185 G C 0.612 175.554 174.900 0.070 0.000 1.121 1185 G CA 0.973 46.105 45.100 0.054 0.000 0.766 1185 G HN 0.528 nan 8.290 nan 0.000 0.553 1186 G N -1.701 107.171 108.800 0.120 0.000 2.430 1186 G HA2 0.475 4.436 3.960 0.001 0.000 0.300 1186 G HA3 0.475 4.436 3.960 0.001 0.000 0.300 1186 G C -3.362 171.653 174.900 0.192 0.000 1.330 1186 G CA -0.949 44.214 45.100 0.105 0.000 0.813 1186 G HN -0.093 nan 8.290 nan 0.000 0.487 1187 P HA 0.202 nan 4.420 nan 0.000 0.264 1187 P C -0.165 177.241 177.300 0.176 0.000 1.183 1187 P CA 0.317 63.457 63.100 0.067 0.000 0.763 1187 P CB 0.262 31.897 31.700 -0.108 0.000 0.807 1188 W N 2.280 123.626 121.300 0.076 0.000 3.098 1188 W HA 0.680 5.341 4.660 0.001 0.000 0.367 1188 W C -1.484 175.068 176.519 0.054 0.000 1.163 1188 W CA -0.969 56.407 57.345 0.052 0.000 1.113 1188 W CB 0.536 30.041 29.460 0.076 0.000 1.501 1188 W HN 0.619 nan 8.180 nan 0.000 0.598 1189 c N -0.952 117.779 118.600 0.218 0.000 3.303 1189 c HA 0.671 5.241 4.570 0.001 0.000 0.340 1189 c C -0.921 173.074 174.090 -0.158 0.000 1.274 1189 c CA -0.953 55.192 56.329 -0.306 0.000 1.234 1189 c CB 0.599 42.917 42.510 -0.319 0.000 1.532 1189 c HN 0.517 nan 8.230 nan 0.000 0.483 1190 F N 1.891 121.645 119.950 -0.328 0.000 2.471 1190 F HA 0.488 5.016 4.527 0.001 0.000 0.353 1190 F C 1.414 177.143 175.800 -0.118 0.000 1.113 1190 F CA 0.685 58.596 58.000 -0.148 0.000 1.262 1190 F CB 1.043 39.903 39.000 -0.234 0.000 1.146 1190 F HN 0.715 nan 8.300 nan 0.000 0.578 1191 T N 1.197 115.853 114.554 0.170 0.000 2.909 1191 T HA 0.151 4.502 4.350 0.001 0.000 0.286 1191 T C 0.977 175.809 174.700 0.219 0.000 1.002 1191 T CA -0.398 61.786 62.100 0.140 0.000 1.074 1191 T CB 1.133 70.060 68.868 0.098 0.000 0.984 1191 T HN 0.681 nan 8.240 nan 0.000 0.495 1192 S N 1.675 117.439 115.700 0.107 0.000 2.607 1192 S HA 0.013 4.483 4.470 0.001 0.000 0.224 1192 S C 0.692 175.336 174.600 0.072 0.000 0.969 1192 S CA -0.246 57.996 58.200 0.070 0.000 0.927 1192 S CB -0.241 62.975 63.200 0.027 0.000 0.772 1192 S HN 0.586 nan 8.310 nan 0.000 0.533 1193 N N 2.421 121.196 118.700 0.124 0.000 2.439 1193 N HA 0.344 5.085 4.740 0.001 0.000 0.249 1193 N C -2.350 173.267 175.510 0.178 0.000 1.003 1193 N CA -2.244 50.868 53.050 0.104 0.000 0.942 1193 N CB 1.649 40.183 38.487 0.079 0.000 1.115 1193 N HN -0.092 nan 8.380 nan 0.000 0.505 1194 P HA -0.103 nan 4.420 nan 0.000 0.220 1194 P C 0.152 177.569 177.300 0.195 0.000 1.144 1194 P CA 1.337 64.464 63.100 0.046 0.000 0.800 1194 P CB 0.368 32.053 31.700 -0.026 0.000 0.772 1195 E N -1.505 118.778 120.200 0.138 0.000 2.478 1195 E HA 0.065 4.415 4.350 0.001 0.000 0.194 1195 E C -0.163 176.495 176.600 0.096 0.000 1.045 1195 E CA 0.186 56.650 56.400 0.107 0.000 0.868 1195 E CB 0.346 30.080 29.700 0.056 0.000 0.885 1195 E HN 0.040 nan 8.360 nan 0.000 0.505 1196 V N 1.724 121.709 119.914 0.118 0.000 2.327 1196 V HA 0.168 4.289 4.120 0.001 0.000 0.272 1196 V C 0.839 176.896 176.094 -0.062 0.000 1.019 1196 V CA -0.487 61.825 62.300 0.020 0.000 0.814 1196 V CB 1.204 33.024 31.823 -0.004 0.000 1.040 1196 V HN 0.065 nan 8.190 nan 0.000 0.440 1197 R N 3.741 124.138 120.500 -0.171 0.000 2.094 1197 R HA -0.110 4.231 4.340 0.001 0.000 0.239 1197 R C 0.472 176.682 176.300 -0.151 0.000 1.137 1197 R CA 2.235 58.020 56.100 -0.524 0.000 0.943 1197 R CB 0.121 30.372 30.300 -0.083 0.000 0.850 1197 R HN 0.766 nan 8.270 nan 0.000 0.433 1198 Y N -2.551 117.637 120.300 -0.187 0.000 2.638 1198 Y HA 0.626 5.177 4.550 0.001 0.000 0.335 1198 Y C -1.609 174.215 175.900 -0.128 0.000 1.155 1198 Y CA -1.521 56.475 58.100 -0.174 0.000 1.046 1198 Y CB 1.268 39.498 38.460 -0.383 0.000 1.303 1198 Y HN 0.044 nan 8.280 nan 0.000 0.460 1199 E N 1.608 121.704 120.200 -0.172 0.000 2.375 1199 E HA 0.542 4.893 4.350 0.001 0.000 0.280 1199 E C -1.434 175.184 176.600 0.030 0.000 0.972 1199 E CA -1.182 55.074 56.400 -0.241 0.000 0.782 1199 E CB 2.860 32.468 29.700 -0.154 0.000 1.229 1199 E HN 0.947 nan 8.360 nan 0.000 0.439 1200 V N -0.215 119.703 119.914 0.007 0.000 3.051 1200 V HA 0.424 4.544 4.120 0.001 0.000 0.306 1200 V C 0.109 176.239 176.094 0.060 0.000 1.083 1200 V CA -0.458 61.911 62.300 0.114 0.000 1.104 1200 V CB 0.585 32.446 31.823 0.063 0.000 1.027 1200 V HN 0.698 nan 8.190 nan 0.000 0.483 1201 c N 2.759 121.396 118.600 0.062 0.000 2.349 1201 c HA 0.532 5.103 4.570 0.001 0.000 0.361 1201 c C 0.323 174.401 174.090 -0.021 0.000 1.189 1201 c CA -0.171 56.168 56.329 0.017 0.000 2.155 1201 c CB 0.863 43.384 42.510 0.018 0.000 2.336 1201 c HN 1.035 nan 8.230 nan 0.000 0.540 1202 D N 1.604 121.988 120.400 -0.027 0.000 2.522 1202 D HA 0.308 4.948 4.640 0.001 0.000 0.218 1202 D C -0.413 175.848 176.300 -0.066 0.000 1.149 1202 D CA -0.089 53.888 54.000 -0.039 0.000 0.981 1202 D CB -0.276 40.511 40.800 -0.023 0.000 1.041 1202 D HN 0.247 nan 8.370 nan 0.000 0.518 1203 I N 3.810 124.310 120.570 -0.116 0.000 2.354 1203 I HA 0.338 4.509 4.170 0.001 0.000 0.292 1203 I C -1.950 174.098 176.117 -0.115 0.000 0.989 1203 I CA -2.625 58.572 61.300 -0.172 0.000 1.188 1203 I CB 0.881 38.640 38.000 -0.401 0.000 1.342 1203 I HN 0.178 nan 8.210 nan 0.000 0.457 1204 P HA 0.102 nan 4.420 nan 0.000 0.269 1204 P C -0.377 176.899 177.300 -0.040 0.000 1.209 1204 P CA -0.325 62.748 63.100 -0.044 0.000 0.776 1204 P CB 0.517 32.201 31.700 -0.026 0.000 0.876 1205 Q N 1.200 120.984 119.800 -0.026 0.000 2.286 1205 Q HA 0.064 4.405 4.340 0.001 0.000 0.257 1205 Q C 0.914 176.910 176.000 -0.006 0.000 0.941 1205 Q CA 0.033 55.826 55.803 -0.016 0.000 0.912 1205 Q CB 0.789 29.520 28.738 -0.011 0.000 1.192 1205 Q HN 0.567 nan 8.270 nan 0.000 0.410 1206 c N 0.968 119.570 118.600 0.002 0.000 2.422 1206 c HA -0.140 4.430 4.570 0.001 0.000 0.279 1206 c C 2.482 176.575 174.090 0.005 0.000 1.305 1206 c CA 1.268 57.601 56.329 0.007 0.000 1.757 1206 c CB -0.935 41.585 42.510 0.016 0.000 1.962 1206 c HN 0.895 nan 8.230 nan 0.000 0.499 1207 S N 1.837 117.540 115.700 0.004 0.000 2.489 1207 S HA -0.130 4.340 4.470 0.001 0.000 0.228 1207 S C 1.587 176.188 174.600 0.001 0.000 0.995 1207 S CA 1.205 59.407 58.200 0.004 0.000 0.934 1207 S CB -0.627 62.576 63.200 0.005 0.000 0.771 1207 S HN 0.884 nan 8.310 nan 0.000 0.522 1208 E N 0.522 120.722 120.200 -0.001 0.000 2.158 1208 E HA 0.218 4.569 4.350 0.001 0.000 0.191 1208 E C 0.769 177.367 176.600 -0.003 0.000 0.982 1208 E CA 0.725 57.123 56.400 -0.003 0.000 0.823 1208 E CB -0.067 29.629 29.700 -0.005 0.000 0.766 1208 E HN 0.375 nan 8.360 nan 0.000 0.468 1209 V N 0.000 119.912 119.914 -0.003 0.000 2.409 1209 V HA 0.000 4.121 4.120 0.001 0.000 0.244 1209 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1209 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 1209 V HN 0.000 nan 8.190 nan 0.000 0.556