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 1kgy_1_E DATA FIRST_RESID 1031 DATA SEQUENCE IVLEPIYWNS SNSKFLPGGG LVLYPQIGDK LDIIcPKVDS KTVGQYEYYK DATA SEQUENCE VYMVDKDQAD RcTIKKENTP LLNcARPDQD VKFTIKFQEF SPNLWGLEFQ DATA SEQUENCE KNKDYYIIST SNGSLEGLDN QEGGVcQTRA MKILMKVG 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 1031 I HA 0.000 nan 4.170 nan 0.000 0.288 1031 I C 0.000 176.129 176.117 0.020 0.000 1.063 1031 I CA 0.000 61.308 61.300 0.013 0.000 1.566 1031 I CB 0.000 38.005 38.000 0.008 0.000 1.214 1032 V N 6.519 126.444 119.914 0.018 0.000 2.346 1032 V HA 0.147 4.268 4.120 0.001 0.000 0.244 1032 V C 0.706 176.820 176.094 0.034 0.000 1.037 1032 V CA 0.641 62.954 62.300 0.023 0.000 1.029 1032 V CB -0.620 31.214 31.823 0.018 0.000 0.663 1032 V HN 0.703 nan 8.190 nan 0.000 0.454 1033 L N 1.254 122.495 121.223 0.030 0.000 2.344 1033 L HA -0.113 4.228 4.340 0.001 0.000 0.542 1033 L C 0.330 177.224 176.870 0.040 0.000 1.001 1033 L CA -0.121 54.740 54.840 0.034 0.000 1.242 1033 L CB -0.764 41.326 42.059 0.052 0.000 1.749 1033 L HN 0.743 nan 8.230 nan 0.000 0.902 1034 E N 3.397 123.619 120.200 0.036 0.000 2.568 1034 E HA 0.156 4.506 4.350 0.001 0.000 0.262 1034 E C -2.321 174.316 176.600 0.061 0.000 0.961 1034 E CA -1.325 55.104 56.400 0.048 0.000 0.945 1034 E CB -0.013 29.710 29.700 0.039 0.000 0.924 1034 E HN 0.254 nan 8.360 nan 0.000 0.467 1035 P HA 0.083 nan 4.420 nan 0.000 0.271 1035 P C -0.624 176.730 177.300 0.091 0.000 1.216 1035 P CA 0.046 63.182 63.100 0.061 0.000 0.771 1035 P CB 0.452 32.184 31.700 0.054 0.000 0.864 1036 I N 3.886 124.483 120.570 0.045 0.000 2.269 1036 I HA 0.108 4.278 4.170 0.001 0.000 0.293 1036 I C -0.035 176.136 176.117 0.090 0.000 1.106 1036 I CA -0.519 60.823 61.300 0.071 0.000 1.248 1036 I CB -0.177 37.881 38.000 0.096 0.000 1.444 1036 I HN 0.337 nan 8.210 nan 0.000 0.497 1037 Y N 5.758 126.092 120.300 0.056 0.000 2.644 1037 Y HA -0.055 4.496 4.550 0.001 0.000 0.354 1037 Y C 0.536 176.528 175.900 0.153 0.000 1.166 1037 Y CA -0.008 58.150 58.100 0.097 0.000 1.591 1037 Y CB 0.032 38.521 38.460 0.048 0.000 1.346 1037 Y HN 0.571 nan 8.280 nan 0.000 0.497 1038 W N 7.445 128.796 121.300 0.085 0.000 2.518 1038 W HA 0.034 4.694 4.660 0.001 0.000 0.439 1038 W C -0.725 175.743 176.519 -0.085 0.000 1.075 1038 W CA 0.501 57.887 57.345 0.069 0.000 1.646 1038 W CB -0.280 29.133 29.460 -0.078 0.000 1.721 1038 W HN 0.533 nan 8.180 nan 0.000 0.386 1039 N N 2.053 120.716 118.700 -0.063 0.000 2.331 1039 N HA -0.007 4.734 4.740 0.001 0.000 0.280 1039 N C 0.941 176.413 175.510 -0.062 0.000 1.155 1039 N CA 0.395 53.413 53.050 -0.053 0.000 0.822 1039 N CB 1.451 40.002 38.487 0.107 0.000 1.619 1039 N HN 0.151 nan 8.380 nan 0.000 0.476 1040 S N 1.001 116.700 115.700 -0.002 0.000 2.407 1040 S HA -0.200 4.271 4.470 0.001 0.000 0.235 1040 S C 1.196 175.817 174.600 0.035 0.000 1.036 1040 S CA 1.780 59.990 58.200 0.017 0.000 1.013 1040 S CB -0.531 62.720 63.200 0.085 0.000 0.820 1040 S HN 0.616 nan 8.310 nan 0.000 0.476 1041 S N 0.703 116.430 115.700 0.046 0.000 2.602 1041 S HA 0.321 4.792 4.470 0.001 0.000 0.246 1041 S C 0.626 175.246 174.600 0.033 0.000 1.009 1041 S CA -0.188 58.034 58.200 0.037 0.000 1.052 1041 S CB -0.492 62.724 63.200 0.028 0.000 0.778 1041 S HN 0.530 nan 8.310 nan 0.000 0.455 1042 N N 2.478 121.216 118.700 0.063 0.000 2.461 1042 N HA -0.091 4.650 4.740 0.001 0.000 0.188 1042 N C 1.254 176.734 175.510 -0.049 0.000 1.134 1042 N CA 0.812 53.874 53.050 0.019 0.000 0.878 1042 N CB -0.539 37.976 38.487 0.046 0.000 0.972 1042 N HN 0.542 nan 8.380 nan 0.000 0.456 1043 S N -1.604 114.097 115.700 0.001 0.000 2.783 1043 S HA -0.352 4.119 4.470 0.001 0.000 0.329 1043 S C 1.188 175.748 174.600 -0.066 0.000 1.297 1043 S CA 1.863 60.053 58.200 -0.016 0.000 1.075 1043 S CB -1.569 61.619 63.200 -0.020 0.000 1.170 1043 S HN 0.459 nan 8.310 nan 0.000 0.743 1044 K N -0.137 120.154 120.400 -0.183 0.000 2.361 1044 K HA 0.432 4.753 4.320 0.001 0.000 0.194 1044 K C -0.080 176.364 176.600 -0.261 0.000 1.032 1044 K CA 0.076 56.219 56.287 -0.240 0.000 1.048 1044 K CB 0.080 32.386 32.500 -0.323 0.000 0.842 1044 K HN 0.524 nan 8.250 nan 0.000 0.526 1045 F N 2.160 122.061 119.950 -0.082 0.000 2.619 1045 F HA 0.164 4.692 4.527 0.001 0.000 0.350 1045 F C 0.028 175.789 175.800 -0.063 0.000 1.259 1045 F CA -0.731 57.209 58.000 -0.100 0.000 1.204 1045 F CB -0.654 38.238 39.000 -0.180 0.000 1.556 1045 F HN -0.174 nan 8.300 nan 0.000 0.650 1046 L N 5.680 126.956 121.223 0.089 0.000 2.559 1046 L HA 0.064 4.405 4.340 0.001 0.000 0.274 1046 L C -1.677 175.232 176.870 0.064 0.000 1.205 1046 L CA -1.752 53.122 54.840 0.056 0.000 0.907 1046 L CB -0.132 41.948 42.059 0.035 0.000 1.153 1046 L HN 0.251 nan 8.230 nan 0.000 0.490 1047 P HA -0.050 nan 4.420 nan 0.000 0.260 1047 P C 0.871 178.190 177.300 0.032 0.000 1.185 1047 P CA 0.967 64.087 63.100 0.034 0.000 0.763 1047 P CB 0.979 32.693 31.700 0.024 0.000 0.776 1048 G N 2.907 111.725 108.800 0.030 0.000 2.253 1048 G HA2 -0.255 3.706 3.960 0.001 0.000 0.251 1048 G HA3 -0.255 3.706 3.960 0.001 0.000 0.251 1048 G C 0.880 175.804 174.900 0.039 0.000 0.998 1048 G CA 0.308 45.426 45.100 0.029 0.000 0.621 1048 G HN 0.759 nan 8.290 nan 0.000 0.524 1049 G N -1.074 107.755 108.800 0.050 0.000 2.881 1049 G HA2 0.596 4.557 3.960 0.001 0.000 0.198 1049 G HA3 0.596 4.557 3.960 0.001 0.000 0.198 1049 G C 1.512 176.463 174.900 0.084 0.000 1.081 1049 G CA 1.834 46.970 45.100 0.060 0.000 0.787 1049 G HN 2.155 nan 8.290 nan 0.000 0.622 1050 G N -0.523 108.342 108.800 0.108 0.000 2.516 1050 G HA2 0.009 3.970 3.960 0.001 0.000 0.220 1050 G HA3 0.009 3.970 3.960 0.001 0.000 0.220 1050 G C -0.872 174.131 174.900 0.173 0.000 1.165 1050 G CA -0.099 45.113 45.100 0.186 0.000 1.013 1050 G HN 1.057 nan 8.290 nan 0.000 0.590 1051 L N -0.282 121.044 121.223 0.171 0.000 2.401 1051 L HA 0.816 5.156 4.340 0.001 0.000 0.266 1051 L C -0.604 176.277 176.870 0.018 0.000 0.991 1051 L CA -1.082 53.785 54.840 0.045 0.000 0.818 1051 L CB 2.098 44.116 42.059 -0.068 0.000 1.321 1051 L HN 0.750 nan 8.230 nan 0.000 0.413 1052 V N 5.151 125.046 119.914 -0.032 0.000 2.769 1052 V HA 0.450 4.571 4.120 0.001 0.000 0.312 1052 V C 0.243 176.269 176.094 -0.114 0.000 1.061 1052 V CA -0.370 61.853 62.300 -0.129 0.000 0.931 1052 V CB 1.979 33.707 31.823 -0.159 0.000 1.010 1052 V HN 0.840 nan 8.190 nan 0.000 0.433 1053 L N 1.605 122.686 121.223 -0.237 0.000 2.678 1053 L HA 0.339 4.680 4.340 0.001 0.000 0.211 1053 L C -0.200 176.717 176.870 0.077 0.000 1.043 1053 L CA 0.000 54.800 54.840 -0.068 0.000 0.881 1053 L CB 0.342 42.347 42.059 -0.089 0.000 1.361 1053 L HN 0.749 nan 8.230 nan 0.000 0.484 1054 Y N -1.317 118.898 120.300 -0.141 0.000 3.233 1054 Y HA -0.145 4.405 4.550 0.001 0.000 0.201 1054 Y C -2.355 173.408 175.900 -0.230 0.000 1.486 1054 Y CA -1.114 56.895 58.100 -0.153 0.000 1.326 1054 Y CB -2.542 35.859 38.460 -0.100 0.000 1.460 1054 Y HN 0.183 nan 8.280 nan 0.000 0.512 1055 P HA 0.202 nan 4.420 nan 0.000 0.275 1055 P C 0.066 177.103 177.300 -0.439 0.000 1.228 1055 P CA -0.144 62.638 63.100 -0.529 0.000 0.786 1055 P CB 0.892 31.798 31.700 -1.323 0.000 0.927 1056 Q N 1.217 120.848 119.800 -0.282 0.000 2.297 1056 Q HA 0.403 4.743 4.340 0.001 0.000 0.268 1056 Q C -0.201 175.748 176.000 -0.084 0.000 1.045 1056 Q CA -1.056 54.659 55.803 -0.146 0.000 0.861 1056 Q CB 1.179 29.877 28.738 -0.067 0.000 1.344 1056 Q HN 0.309 nan 8.270 nan 0.000 0.452 1057 I N 1.038 121.594 120.570 -0.023 0.000 2.668 1057 I HA 0.134 4.305 4.170 0.001 0.000 0.285 1057 I C 1.399 177.539 176.117 0.038 0.000 1.168 1057 I CA 1.596 62.918 61.300 0.036 0.000 1.424 1057 I CB -0.084 37.940 38.000 0.040 0.000 1.377 1057 I HN 0.912 nan 8.210 nan 0.000 0.560 1058 G N 3.818 112.654 108.800 0.059 0.000 2.253 1058 G HA2 -0.174 3.786 3.960 0.001 0.000 0.209 1058 G HA3 -0.174 3.786 3.960 0.001 0.000 0.209 1058 G C -0.262 174.667 174.900 0.048 0.000 0.997 1058 G CA -0.008 45.118 45.100 0.044 0.000 0.640 1058 G HN 0.699 nan 8.290 nan 0.000 0.496 1059 D N 0.439 120.888 120.400 0.083 0.000 2.326 1059 D HA 0.718 5.359 4.640 0.001 0.000 0.251 1059 D C 0.200 176.575 176.300 0.124 0.000 1.023 1059 D CA -0.646 53.409 54.000 0.091 0.000 0.966 1059 D CB 1.158 42.001 40.800 0.072 0.000 1.156 1059 D HN 0.368 nan 8.370 nan 0.000 0.494 1060 K N -0.481 119.959 120.400 0.067 0.000 2.258 1060 K HA 0.765 5.085 4.320 0.001 0.000 0.236 1060 K C -1.247 175.386 176.600 0.055 0.000 1.008 1060 K CA -1.246 55.044 56.287 0.004 0.000 0.869 1060 K CB 1.642 34.129 32.500 -0.022 0.000 1.171 1060 K HN 0.353 nan 8.250 nan 0.000 0.447 1061 L N 1.003 122.226 121.223 0.001 0.000 2.641 1061 L HA 0.314 4.655 4.340 0.001 0.000 0.261 1061 L C -2.140 174.743 176.870 0.023 0.000 0.926 1061 L CA -0.340 54.533 54.840 0.055 0.000 0.917 1061 L CB 2.090 44.254 42.059 0.174 0.000 1.361 1061 L HN 0.512 nan 8.230 nan 0.000 0.417 1062 D N 5.407 125.819 120.400 0.019 0.000 2.280 1062 D HA 0.557 5.197 4.640 0.001 0.000 0.236 1062 D C -0.399 175.898 176.300 -0.005 0.000 1.082 1062 D CA 0.392 54.391 54.000 -0.002 0.000 0.834 1062 D CB 1.725 42.500 40.800 -0.041 0.000 1.100 1062 D HN 0.442 nan 8.370 nan 0.000 0.486 1063 I N 3.969 124.553 120.570 0.022 0.000 2.330 1063 I HA 0.325 4.495 4.170 0.001 0.000 0.286 1063 I C -0.247 175.846 176.117 -0.039 0.000 1.025 1063 I CA -0.502 60.813 61.300 0.027 0.000 1.197 1063 I CB 0.545 38.576 38.000 0.051 0.000 1.358 1063 I HN 0.148 nan 8.210 nan 0.000 0.467 1064 I N 4.991 125.471 120.570 -0.150 0.000 2.460 1064 I HA 0.381 4.552 4.170 0.001 0.000 0.298 1064 I C -0.447 175.606 176.117 -0.106 0.000 0.989 1064 I CA -0.591 60.574 61.300 -0.224 0.000 1.173 1064 I CB 2.112 39.781 38.000 -0.552 0.000 1.338 1064 I HN 0.466 nan 8.210 nan 0.000 0.456 1065 c N 6.210 124.804 118.600 -0.011 0.000 2.271 1065 c HA 0.411 4.981 4.570 0.001 0.000 0.323 1065 c C -2.231 171.956 174.090 0.163 0.000 1.245 1065 c CA -1.325 55.060 56.329 0.093 0.000 1.548 1065 c CB 0.626 43.187 42.510 0.086 0.000 2.214 1065 c HN 0.462 nan 8.230 nan 0.000 0.477 1066 P HA 0.110 nan 4.420 nan 0.000 0.268 1066 P C -0.532 176.976 177.300 0.346 0.000 1.205 1066 P CA 0.080 63.355 63.100 0.291 0.000 0.771 1066 P CB 0.484 32.363 31.700 0.298 0.000 0.858 1067 K N 1.557 122.123 120.400 0.277 0.000 2.087 1067 K HA 0.470 4.790 4.320 0.001 0.000 0.255 1067 K C -0.551 176.170 176.600 0.201 0.000 0.988 1067 K CA -0.975 55.447 56.287 0.225 0.000 0.915 1067 K CB 0.942 33.485 32.500 0.070 0.000 1.043 1067 K HN 0.148 nan 8.250 nan 0.000 0.457 1068 V N 2.139 122.143 119.914 0.150 0.000 2.508 1068 V HA 0.017 4.137 4.120 0.001 0.000 0.281 1068 V C -0.482 175.649 176.094 0.062 0.000 1.041 1068 V CA 0.002 62.378 62.300 0.127 0.000 1.016 1068 V CB 0.719 32.608 31.823 0.110 0.000 0.984 1068 V HN 0.967 nan 8.190 nan 0.000 0.478 1069 D N 4.362 124.800 120.400 0.063 0.000 2.329 1069 D HA 0.226 4.866 4.640 0.001 0.000 0.246 1069 D C 1.299 177.617 176.300 0.031 0.000 1.111 1069 D CA 0.548 54.572 54.000 0.040 0.000 0.941 1069 D CB 1.811 42.634 40.800 0.038 0.000 1.169 1069 D HN 0.573 nan 8.370 nan 0.000 0.441 1070 S N 0.963 116.676 115.700 0.021 0.000 2.399 1070 S HA -0.226 4.245 4.470 0.001 0.000 0.235 1070 S C 0.590 175.203 174.600 0.022 0.000 1.063 1070 S CA 1.906 60.116 58.200 0.017 0.000 1.070 1070 S CB -0.513 62.695 63.200 0.013 0.000 0.904 1070 S HN 0.656 nan 8.310 nan 0.000 0.456 1071 K N -2.185 118.229 120.400 0.023 0.000 2.250 1071 K HA 0.727 5.048 4.320 0.001 0.000 0.261 1071 K C 0.525 177.142 176.600 0.028 0.000 1.047 1071 K CA -0.141 56.161 56.287 0.025 0.000 0.884 1071 K CB -0.258 32.253 32.500 0.019 0.000 1.476 1071 K HN -0.142 nan 8.250 nan 0.000 0.445 1072 T N -1.814 112.755 114.554 0.026 0.000 10.732 1072 T HA -0.143 4.208 4.350 0.001 0.000 0.396 1072 T C -0.021 174.700 174.700 0.035 0.000 1.605 1072 T CA 1.633 63.748 62.100 0.025 0.000 2.571 1072 T CB -1.225 67.654 68.868 0.019 0.000 2.779 1072 T HN 0.439 nan 8.240 nan 0.000 1.025 1073 V N 2.267 122.208 119.914 0.046 0.000 2.304 1073 V HA 0.586 4.706 4.120 0.001 0.000 0.269 1073 V C 1.077 177.214 176.094 0.072 0.000 1.036 1073 V CA -0.196 62.143 62.300 0.065 0.000 0.840 1073 V CB 0.954 32.828 31.823 0.084 0.000 1.036 1073 V HN 0.568 nan 8.190 nan 0.000 0.466 1074 G N 4.317 113.157 108.800 0.066 0.000 2.588 1074 G HA2 0.377 4.338 3.960 0.001 0.000 0.297 1074 G HA3 0.377 4.338 3.960 0.001 0.000 0.297 1074 G C -0.007 174.946 174.900 0.090 0.000 0.874 1074 G CA 0.006 45.146 45.100 0.067 0.000 1.607 1074 G HN 0.813 nan 8.290 nan 0.000 0.486 1075 Q N -1.098 118.767 119.800 0.107 0.000 3.192 1075 Q HA -0.228 4.112 4.340 0.001 0.000 0.031 1075 Q C -0.118 175.998 176.000 0.195 0.000 1.686 1075 Q CA 0.356 56.249 55.803 0.149 0.000 0.259 1075 Q CB -0.972 27.847 28.738 0.136 0.000 0.583 1075 Q HN 0.754 nan 8.270 nan 0.000 0.322 1076 Y N 1.888 122.222 120.300 0.057 0.000 2.546 1076 Y HA 0.080 4.631 4.550 0.001 0.000 0.351 1076 Y C 0.438 176.364 175.900 0.043 0.000 1.266 1076 Y CA 0.709 58.800 58.100 -0.014 0.000 1.487 1076 Y CB 0.705 39.047 38.460 -0.198 0.000 1.365 1076 Y HN 0.543 nan 8.280 nan 0.000 0.642 1077 E N 3.979 123.901 120.200 -0.464 0.000 2.182 1077 E HA 0.158 4.509 4.350 0.001 0.000 0.258 1077 E C -1.729 174.576 176.600 -0.492 0.000 0.879 1077 E CA -0.652 55.609 56.400 -0.233 0.000 0.754 1077 E CB 0.838 30.620 29.700 0.136 0.000 1.162 1077 E HN 0.438 nan 8.360 nan 0.000 0.419 1078 Y N 1.899 121.980 120.300 -0.365 0.000 2.335 1078 Y HA 0.290 4.841 4.550 0.001 0.000 0.331 1078 Y C -0.335 175.360 175.900 -0.341 0.000 1.094 1078 Y CA -0.084 57.895 58.100 -0.201 0.000 1.253 1078 Y CB 0.392 38.833 38.460 -0.032 0.000 1.203 1078 Y HN 0.413 nan 8.280 nan 0.000 0.508 1079 Y N 0.454 120.822 120.300 0.112 0.000 2.571 1079 Y HA 0.437 4.988 4.550 0.001 0.000 0.341 1079 Y C -0.467 175.448 175.900 0.026 0.000 1.076 1079 Y CA -1.591 56.571 58.100 0.104 0.000 1.029 1079 Y CB 2.176 40.727 38.460 0.152 0.000 1.308 1079 Y HN 0.320 nan 8.280 nan 0.000 0.461 1080 K N 2.249 122.767 120.400 0.197 0.000 2.572 1080 K HA 0.561 4.882 4.320 0.001 0.000 0.244 1080 K C -1.602 174.976 176.600 -0.037 0.000 0.965 1080 K CA -0.450 55.864 56.287 0.045 0.000 0.943 1080 K CB 1.296 33.905 32.500 0.180 0.000 1.154 1080 K HN 0.440 nan 8.250 nan 0.000 0.447 1081 V N 4.665 124.384 119.914 -0.325 0.000 2.498 1081 V HA 0.288 4.408 4.120 0.001 0.000 0.279 1081 V C -0.539 175.268 176.094 -0.479 0.000 1.048 1081 V CA -0.322 61.695 62.300 -0.473 0.000 0.967 1081 V CB 0.160 31.461 31.823 -0.869 0.000 0.988 1081 V HN 0.521 nan 8.190 nan 0.000 0.473 1082 Y N 2.989 123.168 120.300 -0.201 0.000 2.562 1082 Y HA 0.639 5.190 4.550 0.001 0.000 0.343 1082 Y C 0.136 175.974 175.900 -0.103 0.000 1.025 1082 Y CA -0.983 57.038 58.100 -0.132 0.000 1.082 1082 Y CB 2.073 40.494 38.460 -0.066 0.000 1.264 1082 Y HN 0.497 nan 8.280 nan 0.000 0.478 1083 M N 3.637 123.285 119.600 0.081 0.000 2.294 1083 M HA 0.694 5.175 4.480 0.001 0.000 0.335 1083 M C -1.381 174.993 176.300 0.123 0.000 1.079 1083 M CA -0.684 54.665 55.300 0.082 0.000 0.982 1083 M CB 0.815 33.425 32.600 0.018 0.000 1.651 1083 M HN 0.624 nan 8.290 nan 0.000 0.437 1084 V N 1.335 121.336 119.914 0.145 0.000 3.084 1084 V HA 0.686 4.807 4.120 0.001 0.000 0.311 1084 V C -0.972 175.178 176.094 0.093 0.000 1.311 1084 V CA -0.895 61.457 62.300 0.087 0.000 1.062 1084 V CB 1.750 33.595 31.823 0.038 0.000 1.113 1084 V HN 0.859 nan 8.190 nan 0.000 0.468 1085 D N -0.412 119.973 120.400 -0.026 0.000 2.388 1085 D HA 0.208 4.848 4.640 0.001 0.000 0.254 1085 D C 0.704 176.719 176.300 -0.474 0.000 1.111 1085 D CA -0.502 53.421 54.000 -0.128 0.000 0.993 1085 D CB 2.218 42.952 40.800 -0.110 0.000 1.118 1085 D HN 0.719 nan 8.370 nan 0.000 0.502 1086 K N 0.171 120.066 120.400 -0.841 0.000 2.034 1086 K HA -0.298 4.023 4.320 0.001 0.000 0.214 1086 K C 1.469 177.746 176.600 -0.538 0.000 1.051 1086 K CA 2.241 57.802 56.287 -1.210 0.000 0.931 1086 K CB -0.302 31.790 32.500 -0.679 0.000 0.715 1086 K HN 0.495 nan 8.250 nan 0.000 0.446 1087 D N 0.095 120.309 120.400 -0.310 0.000 2.103 1087 D HA -0.212 4.428 4.640 0.001 0.000 0.190 1087 D C 1.905 178.112 176.300 -0.156 0.000 0.997 1087 D CA 1.847 55.737 54.000 -0.183 0.000 0.833 1087 D CB -0.022 40.703 40.800 -0.126 0.000 0.961 1087 D HN 0.344 nan 8.370 nan 0.000 0.447 1088 Q N -0.586 119.124 119.800 -0.149 0.000 2.291 1088 Q HA -0.051 4.290 4.340 0.001 0.000 0.206 1088 Q C 2.092 178.038 176.000 -0.091 0.000 0.976 1088 Q CA 1.136 56.877 55.803 -0.104 0.000 0.875 1088 Q CB -0.088 28.598 28.738 -0.086 0.000 0.927 1088 Q HN 0.419 nan 8.270 nan 0.000 0.450 1089 A N 1.054 123.789 122.820 -0.142 0.000 1.970 1089 A HA -0.119 4.202 4.320 0.001 0.000 0.216 1089 A C 1.352 178.911 177.584 -0.042 0.000 1.170 1089 A CA 1.116 53.110 52.037 -0.072 0.000 0.645 1089 A CB 0.121 19.060 19.000 -0.102 0.000 0.816 1089 A HN 0.197 nan 8.150 nan 0.000 0.447 1090 D N -0.660 119.690 120.400 -0.084 0.000 2.354 1090 D HA 0.038 4.679 4.640 0.001 0.000 0.209 1090 D C 1.411 177.691 176.300 -0.033 0.000 1.015 1090 D CA 0.416 54.390 54.000 -0.042 0.000 0.867 1090 D CB -0.040 40.727 40.800 -0.055 0.000 0.933 1090 D HN 0.437 nan 8.370 nan 0.000 0.520 1091 R N -0.212 120.261 120.500 -0.045 0.000 2.362 1091 R HA 0.191 4.531 4.340 0.001 0.000 0.227 1091 R C 0.358 176.642 176.300 -0.027 0.000 0.905 1091 R CA -0.115 55.964 56.100 -0.036 0.000 1.067 1091 R CB 0.061 30.333 30.300 -0.046 0.000 1.078 1091 R HN -0.091 nan 8.270 nan 0.000 0.516 1092 c N 2.039 120.629 118.600 -0.018 0.000 3.563 1092 c HA -0.158 4.413 4.570 0.001 0.000 0.284 1092 c C 0.502 174.582 174.090 -0.017 0.000 1.356 1092 c CA 1.046 57.373 56.329 -0.002 0.000 2.166 1092 c CB -2.351 40.165 42.510 0.010 0.000 1.399 1092 c HN 0.512 nan 8.230 nan 0.000 0.583 1093 T N -0.310 114.221 114.554 -0.037 0.000 2.921 1093 T HA 0.659 5.010 4.350 0.001 0.000 0.297 1093 T C 0.647 175.291 174.700 -0.092 0.000 1.013 1093 T CA -0.409 61.655 62.100 -0.060 0.000 0.990 1093 T CB 0.795 69.628 68.868 -0.059 0.000 1.023 1093 T HN 0.603 nan 8.240 nan 0.000 0.447 1094 I N 1.041 121.523 120.570 -0.147 0.000 3.956 1094 I HA 0.455 4.626 4.170 0.001 0.000 0.333 1094 I C 0.767 176.742 176.117 -0.236 0.000 1.302 1094 I CA -0.730 60.419 61.300 -0.251 0.000 1.122 1094 I CB -0.022 37.672 38.000 -0.510 0.000 1.013 1094 I HN 0.331 nan 8.210 nan 0.000 0.405 1095 K N 2.489 122.795 120.400 -0.157 0.000 2.229 1095 K HA -0.011 4.310 4.320 0.001 0.000 0.250 1095 K C 0.661 177.204 176.600 -0.095 0.000 1.016 1095 K CA 0.431 56.647 56.287 -0.118 0.000 0.866 1095 K CB 0.347 32.797 32.500 -0.082 0.000 1.028 1095 K HN 0.216 nan 8.250 nan 0.000 0.514 1096 K N -0.222 120.136 120.400 -0.070 0.000 11.093 1096 K HA -0.320 4.001 4.320 0.001 0.000 0.522 1096 K C -0.795 175.778 176.600 -0.044 0.000 0.412 1096 K CA 2.134 58.391 56.287 -0.050 0.000 1.899 1096 K CB -0.735 31.738 32.500 -0.046 0.000 0.786 1096 K HN 0.776 nan 8.250 nan 0.000 1.241 1097 E N 0.645 120.817 120.200 -0.046 0.000 2.393 1097 E HA 0.521 4.871 4.350 0.001 0.000 0.273 1097 E C -1.264 175.318 176.600 -0.030 0.000 0.918 1097 E CA -0.520 55.865 56.400 -0.026 0.000 0.773 1097 E CB 1.870 31.562 29.700 -0.013 0.000 1.275 1097 E HN 0.600 nan 8.360 nan 0.000 0.451 1098 N N -1.199 117.508 118.700 0.011 0.000 3.348 1098 N HA 0.283 5.024 4.740 0.001 0.000 0.233 1098 N C -1.792 173.791 175.510 0.121 0.000 1.440 1098 N CA -0.813 52.273 53.050 0.061 0.000 0.887 1098 N CB 1.467 39.963 38.487 0.016 0.000 1.410 1098 N HN 0.224 nan 8.380 nan 0.000 0.502 1099 T N 1.045 115.686 114.554 0.146 0.000 2.864 1099 T HA 0.531 4.882 4.350 0.001 0.000 0.310 1099 T C -2.803 171.902 174.700 0.010 0.000 1.040 1099 T CA -0.867 61.273 62.100 0.067 0.000 0.977 1099 T CB 1.322 70.193 68.868 0.005 0.000 0.976 1099 T HN 0.383 nan 8.240 nan 0.000 0.459 1100 P HA 0.251 nan 4.420 nan 0.000 0.267 1100 P C 0.115 177.229 177.300 -0.310 0.000 1.200 1100 P CA -0.067 62.833 63.100 -0.334 0.000 0.772 1100 P CB 0.823 32.380 31.700 -0.238 0.000 0.855 1101 L N 0.825 121.800 121.223 -0.413 0.000 2.658 1101 L HA 0.308 4.649 4.340 0.001 0.000 0.222 1101 L C 0.142 176.925 176.870 -0.145 0.000 1.033 1101 L CA 0.209 54.807 54.840 -0.403 0.000 0.949 1101 L CB 0.181 41.838 42.059 -0.671 0.000 1.698 1101 L HN 0.220 nan 8.230 nan 0.000 0.498 1102 L N 0.507 121.565 121.223 -0.275 0.000 2.431 1102 L HA 0.420 4.761 4.340 0.001 0.000 0.266 1102 L C -0.695 176.066 176.870 -0.182 0.000 0.978 1102 L CA -0.272 54.458 54.840 -0.183 0.000 0.822 1102 L CB 2.254 44.171 42.059 -0.237 0.000 1.310 1102 L HN -0.042 nan 8.230 nan 0.000 0.409 1103 N N 1.848 120.501 118.700 -0.078 0.000 2.990 1103 N HA 0.162 4.902 4.740 0.001 0.000 0.288 1103 N C -0.827 174.716 175.510 0.055 0.000 1.624 1103 N CA -0.440 52.596 53.050 -0.023 0.000 0.961 1103 N CB 0.559 39.039 38.487 -0.012 0.000 1.259 1103 N HN 0.564 nan 8.380 nan 0.000 0.489 1104 c N 1.697 120.341 118.600 0.075 0.000 2.734 1104 c HA 0.344 4.914 4.570 0.001 0.000 0.398 1104 c C 1.410 175.659 174.090 0.265 0.000 1.090 1104 c CA -0.404 56.021 56.329 0.160 0.000 1.251 1104 c CB -2.164 40.417 42.510 0.119 0.000 1.789 1104 c HN 0.584 nan 8.230 nan 0.000 0.556 1105 A N 2.739 125.727 122.820 0.280 0.000 2.585 1105 A HA 0.372 4.693 4.320 0.001 0.000 0.281 1105 A C 0.407 178.056 177.584 0.108 0.000 0.945 1105 A CA -0.397 51.839 52.037 0.331 0.000 1.031 1105 A CB 0.100 19.298 19.000 0.329 0.000 1.221 1105 A HN 0.750 nan 8.150 nan 0.000 0.496 1106 R N 1.008 121.480 120.500 -0.046 0.000 2.477 1106 R HA 0.254 4.595 4.340 0.001 0.000 0.285 1106 R C -1.980 173.881 176.300 -0.731 0.000 1.415 1106 R CA -1.701 54.245 56.100 -0.256 0.000 1.446 1106 R CB 1.326 31.572 30.300 -0.090 0.000 1.110 1106 R HN 0.172 nan 8.270 nan 0.000 0.590 1107 P HA -0.210 nan 4.420 nan 0.000 0.219 1107 P C -0.088 176.891 177.300 -0.535 0.000 1.144 1107 P CA 1.338 63.679 63.100 -1.266 0.000 0.806 1107 P CB 0.454 31.741 31.700 -0.688 0.000 0.771 1108 D N -1.235 118.975 120.400 -0.316 0.000 2.367 1108 D HA 0.071 4.711 4.640 0.001 0.000 0.207 1108 D C 0.877 177.120 176.300 -0.095 0.000 1.034 1108 D CA 0.532 54.441 54.000 -0.152 0.000 0.861 1108 D CB 0.413 41.154 40.800 -0.099 0.000 0.943 1108 D HN 0.374 nan 8.370 nan 0.000 0.515 1109 Q N 0.424 120.160 119.800 -0.106 0.000 2.394 1109 Q HA 0.276 4.616 4.340 0.001 0.000 0.273 1109 Q C -1.140 174.873 176.000 0.021 0.000 1.089 1109 Q CA -0.842 54.942 55.803 -0.033 0.000 0.812 1109 Q CB 2.242 30.961 28.738 -0.032 0.000 1.353 1109 Q HN -0.154 nan 8.270 nan 0.000 0.438 1110 D N 1.484 121.910 120.400 0.044 0.000 2.343 1110 D HA 0.196 4.837 4.640 0.001 0.000 0.255 1110 D C -0.882 175.443 176.300 0.041 0.000 1.187 1110 D CA 0.126 54.169 54.000 0.071 0.000 0.875 1110 D CB 1.255 42.093 40.800 0.063 0.000 1.136 1110 D HN 0.080 nan 8.370 nan 0.000 0.469 1111 V N 3.958 123.906 119.914 0.057 0.000 2.459 1111 V HA 0.423 4.544 4.120 0.001 0.000 0.295 1111 V C 0.387 176.482 176.094 0.001 0.000 1.029 1111 V CA -0.502 61.815 62.300 0.029 0.000 0.874 1111 V CB 1.539 33.395 31.823 0.056 0.000 0.985 1111 V HN 0.531 nan 8.190 nan 0.000 0.438 1112 K N 3.755 124.146 120.400 -0.015 0.000 2.430 1112 K HA 0.764 5.085 4.320 0.001 0.000 0.268 1112 K C -1.687 174.931 176.600 0.030 0.000 1.043 1112 K CA -0.880 55.397 56.287 -0.015 0.000 0.899 1112 K CB 2.510 34.977 32.500 -0.055 0.000 1.472 1112 K HN 0.372 nan 8.250 nan 0.000 0.451 1113 F N 0.996 120.883 119.950 -0.104 0.000 2.617 1113 F HA 0.305 4.833 4.527 0.001 0.000 0.325 1113 F C -1.355 174.384 175.800 -0.102 0.000 1.179 1113 F CA -0.335 57.604 58.000 -0.102 0.000 0.965 1113 F CB 2.345 41.276 39.000 -0.116 0.000 1.232 1113 F HN 0.546 nan 8.300 nan 0.000 0.461 1114 T N 7.277 121.658 114.554 -0.287 0.000 2.723 1114 T HA 0.454 4.805 4.350 0.001 0.000 0.297 1114 T C 0.288 174.935 174.700 -0.088 0.000 0.925 1114 T CA -0.134 61.881 62.100 -0.142 0.000 1.030 1114 T CB 0.237 68.998 68.868 -0.180 0.000 0.905 1114 T HN 0.354 nan 8.240 nan 0.000 0.502 1115 I N 3.162 123.736 120.570 0.007 0.000 2.532 1115 I HA 0.410 4.580 4.170 0.001 0.000 0.292 1115 I C 0.402 176.280 176.117 -0.398 0.000 1.014 1115 I CA -0.708 60.489 61.300 -0.172 0.000 1.340 1115 I CB 1.114 38.801 38.000 -0.522 0.000 1.422 1115 I HN 0.313 nan 8.210 nan 0.000 0.528 1116 K N 6.380 126.518 120.400 -0.437 0.000 2.621 1116 K HA 0.333 4.654 4.320 0.001 0.000 0.233 1116 K C -1.191 175.151 176.600 -0.431 0.000 0.972 1116 K CA -0.350 55.740 56.287 -0.329 0.000 0.988 1116 K CB 0.100 32.528 32.500 -0.119 0.000 1.187 1116 K HN 0.276 nan 8.250 nan 0.000 0.471 1117 F N 4.668 124.418 119.950 -0.335 0.000 2.670 1117 F HA 0.071 4.599 4.527 0.001 0.000 0.345 1117 F C 0.993 176.711 175.800 -0.137 0.000 1.303 1117 F CA 0.106 57.819 58.000 -0.478 0.000 1.172 1117 F CB -0.116 38.541 39.000 -0.571 0.000 1.602 1117 F HN 0.413 nan 8.300 nan 0.000 0.679 1118 Q N 0.493 120.350 119.800 0.093 0.000 2.257 1118 Q HA 0.350 4.691 4.340 0.001 0.000 0.262 1118 Q C 0.223 176.267 176.000 0.073 0.000 0.997 1118 Q CA -0.839 55.017 55.803 0.088 0.000 0.873 1118 Q CB 1.682 30.466 28.738 0.076 0.000 1.312 1118 Q HN 0.486 nan 8.270 nan 0.000 0.450 1119 E N 0.846 121.035 120.200 -0.019 0.000 2.371 1119 E HA 0.098 4.449 4.350 0.001 0.000 0.194 1119 E C -0.626 175.581 176.600 -0.655 0.000 1.012 1119 E CA 0.600 56.839 56.400 -0.268 0.000 0.860 1119 E CB 0.295 29.848 29.700 -0.245 0.000 0.811 1119 E HN 0.464 nan 8.360 nan 0.000 0.502 1120 F N 0.316 120.315 119.950 0.082 0.000 2.730 1120 F HA 0.135 4.662 4.527 0.001 0.000 0.335 1120 F C -0.134 175.696 175.800 0.051 0.000 1.212 1120 F CA -0.796 57.239 58.000 0.059 0.000 1.016 1120 F CB 1.981 41.007 39.000 0.043 0.000 1.290 1120 F HN -0.284 nan 8.300 nan 0.000 0.495 1121 S N 5.224 121.057 115.700 0.223 0.000 2.465 1121 S HA 0.174 4.645 4.470 0.001 0.000 0.280 1121 S C -0.944 173.726 174.600 0.116 0.000 1.232 1121 S CA -1.112 57.174 58.200 0.143 0.000 1.066 1121 S CB 0.576 63.846 63.200 0.117 0.000 0.929 1121 S HN 0.502 nan 8.310 nan 0.000 0.494 1122 P HA -0.028 nan 4.420 nan 0.000 0.242 1122 P C -0.247 177.070 177.300 0.029 0.000 1.197 1122 P CA 0.340 63.469 63.100 0.049 0.000 0.765 1122 P CB -0.207 31.516 31.700 0.039 0.000 0.936 1123 N N 0.401 119.127 118.700 0.043 0.000 2.417 1123 N HA 0.249 4.990 4.740 0.001 0.000 0.274 1123 N C -0.637 174.893 175.510 0.034 0.000 0.987 1123 N CA -0.719 52.352 53.050 0.036 0.000 0.912 1123 N CB 0.994 39.517 38.487 0.061 0.000 1.177 1123 N HN -0.178 nan 8.380 nan 0.000 0.490 1124 L N 4.974 126.170 121.223 -0.045 0.000 2.461 1124 L HA 0.147 4.488 4.340 0.001 0.000 0.272 1124 L C -0.232 176.659 176.870 0.035 0.000 1.197 1124 L CA 0.321 55.081 54.840 -0.133 0.000 0.836 1124 L CB -0.317 41.504 42.059 -0.397 0.000 1.105 1124 L HN 0.739 nan 8.230 nan 0.000 0.477 1125 W N 2.996 124.313 121.300 0.029 0.000 4.301 1125 W HA -0.110 4.550 4.660 0.001 0.000 0.360 1125 W C 0.342 176.883 176.519 0.037 0.000 1.371 1125 W CA 0.644 58.007 57.345 0.030 0.000 0.781 1125 W CB -2.261 27.212 29.460 0.023 0.000 2.488 1125 W HN 0.845 nan 8.180 nan 0.000 1.350 1126 G N -0.479 108.456 108.800 0.226 0.000 2.569 1126 G HA2 0.761 4.722 3.960 0.001 0.000 0.300 1126 G HA3 0.761 4.722 3.960 0.001 0.000 0.300 1126 G C -0.677 174.305 174.900 0.136 0.000 1.269 1126 G CA -1.257 43.943 45.100 0.165 0.000 0.959 1126 G HN 0.033 nan 8.290 nan 0.000 0.478 1127 L N 0.418 121.724 121.223 0.139 0.000 2.375 1127 L HA 0.476 4.817 4.340 0.001 0.000 0.271 1127 L C 0.150 177.042 176.870 0.037 0.000 1.107 1127 L CA -0.369 54.507 54.840 0.061 0.000 0.806 1127 L CB 1.303 43.427 42.059 0.109 0.000 1.146 1127 L HN 0.462 nan 8.230 nan 0.000 0.447 1128 E N 2.035 122.155 120.200 -0.133 0.000 2.248 1128 E HA 0.503 4.854 4.350 0.001 0.000 0.267 1128 E C -1.627 174.782 176.600 -0.319 0.000 0.877 1128 E CA -0.599 55.746 56.400 -0.091 0.000 0.759 1128 E CB 2.462 32.117 29.700 -0.075 0.000 1.182 1128 E HN 0.208 nan 8.360 nan 0.000 0.418 1129 F N 1.283 121.170 119.950 -0.105 0.000 2.495 1129 F HA 0.308 4.836 4.527 0.001 0.000 0.327 1129 F C -0.119 175.673 175.800 -0.013 0.000 1.103 1129 F CA -0.924 57.016 58.000 -0.100 0.000 0.949 1129 F CB 1.762 40.653 39.000 -0.182 0.000 1.142 1129 F HN 0.232 nan 8.300 nan 0.000 0.457 1130 Q N 2.076 122.043 119.800 0.279 0.000 2.290 1130 Q HA 0.284 4.624 4.340 0.001 0.000 0.259 1130 Q C -0.376 175.739 176.000 0.190 0.000 0.941 1130 Q CA -0.784 55.110 55.803 0.152 0.000 0.912 1130 Q CB 1.435 30.244 28.738 0.117 0.000 1.244 1130 Q HN 0.404 nan 8.270 nan 0.000 0.441 1131 K N 2.146 122.610 120.400 0.107 0.000 2.484 1131 K HA -0.081 4.239 4.320 0.001 0.000 0.280 1131 K C -0.425 176.230 176.600 0.091 0.000 1.013 1131 K CA 0.492 56.835 56.287 0.094 0.000 1.029 1131 K CB 0.101 32.635 32.500 0.057 0.000 0.902 1131 K HN 0.707 nan 8.250 nan 0.000 0.481 1132 N N 1.327 120.082 118.700 0.092 0.000 3.003 1132 N HA -0.129 4.611 4.740 0.001 0.000 0.237 1132 N C -1.561 173.989 175.510 0.067 0.000 0.969 1132 N CA 0.981 54.073 53.050 0.069 0.000 0.941 1132 N CB -0.335 38.182 38.487 0.050 0.000 1.098 1132 N HN 0.557 nan 8.380 nan 0.000 0.563 1133 K N 0.335 120.805 120.400 0.117 0.000 2.185 1133 K HA 0.475 4.796 4.320 0.001 0.000 0.240 1133 K C -0.517 176.075 176.600 -0.014 0.000 0.983 1133 K CA -0.557 55.745 56.287 0.025 0.000 0.873 1133 K CB 0.968 33.464 32.500 -0.008 0.000 1.118 1133 K HN 0.001 nan 8.250 nan 0.000 0.441 1134 D N 0.317 120.576 120.400 -0.236 0.000 2.228 1134 D HA 0.421 5.061 4.640 0.001 0.000 0.247 1134 D C -0.841 175.088 176.300 -0.618 0.000 0.995 1134 D CA -0.075 53.749 54.000 -0.293 0.000 0.903 1134 D CB 0.772 41.414 40.800 -0.264 0.000 1.205 1134 D HN 0.212 nan 8.370 nan 0.000 0.459 1135 Y N 0.378 120.472 120.300 -0.344 0.000 2.492 1135 Y HA 0.433 4.983 4.550 0.001 0.000 0.346 1135 Y C -0.888 174.786 175.900 -0.376 0.000 0.997 1135 Y CA -0.996 57.021 58.100 -0.137 0.000 1.025 1135 Y CB 1.435 40.002 38.460 0.179 0.000 1.263 1135 Y HN 0.187 nan 8.280 nan 0.000 0.454 1136 Y N 2.778 123.195 120.300 0.195 0.000 2.338 1136 Y HA 0.640 5.190 4.550 0.001 0.000 0.333 1136 Y C -1.007 174.983 175.900 0.149 0.000 0.968 1136 Y CA -1.392 56.797 58.100 0.148 0.000 1.123 1136 Y CB 1.090 39.601 38.460 0.085 0.000 1.165 1136 Y HN 0.337 nan 8.280 nan 0.000 0.452 1137 I N 5.025 125.766 120.570 0.284 0.000 2.377 1137 I HA 0.453 4.624 4.170 0.001 0.000 0.293 1137 I C -0.499 175.771 176.117 0.254 0.000 0.987 1137 I CA -0.626 60.793 61.300 0.198 0.000 1.185 1137 I CB 0.957 39.034 38.000 0.129 0.000 1.341 1137 I HN 0.413 nan 8.210 nan 0.000 0.455 1138 I N 3.334 124.011 120.570 0.179 0.000 2.969 1138 I HA 0.499 4.670 4.170 0.001 0.000 0.307 1138 I C -0.428 175.805 176.117 0.195 0.000 1.149 1138 I CA -0.704 60.743 61.300 0.246 0.000 1.008 1138 I CB 2.164 40.276 38.000 0.186 0.000 1.232 1138 I HN 0.476 nan 8.210 nan 0.000 0.435 1139 S N 1.195 117.093 115.700 0.330 0.000 2.677 1139 S HA 0.488 4.959 4.470 0.001 0.000 0.283 1139 S C -0.155 174.623 174.600 0.296 0.000 1.159 1139 S CA -0.211 58.195 58.200 0.343 0.000 1.001 1139 S CB 0.988 64.526 63.200 0.564 0.000 1.032 1139 S HN 0.631 nan 8.310 nan 0.000 0.487 1140 T N 3.158 117.837 114.554 0.208 0.000 3.214 1140 T HA 0.262 4.612 4.350 0.001 0.000 0.264 1140 T C 0.417 175.185 174.700 0.114 0.000 1.012 1140 T CA -0.077 62.097 62.100 0.123 0.000 0.901 1140 T CB 0.057 68.952 68.868 0.045 0.000 1.070 1140 T HN 0.500 nan 8.240 nan 0.000 0.561 1141 S N 3.135 118.939 115.700 0.174 0.000 2.634 1141 S HA 0.208 4.679 4.470 0.001 0.000 0.261 1141 S C 1.250 175.860 174.600 0.017 0.000 1.271 1141 S CA -0.782 57.470 58.200 0.087 0.000 0.985 1141 S CB 0.436 63.696 63.200 0.101 0.000 0.968 1141 S HN 0.637 nan 8.310 nan 0.000 0.568 1142 N N -0.632 118.018 118.700 -0.084 0.000 2.197 1142 N HA 0.181 4.921 4.740 0.001 0.000 0.228 1142 N C 0.745 176.147 175.510 -0.181 0.000 1.212 1142 N CA 0.491 53.487 53.050 -0.089 0.000 0.883 1142 N CB 0.378 38.835 38.487 -0.050 0.000 1.107 1142 N HN 0.890 nan 8.380 nan 0.000 0.519 1143 G N 0.341 108.894 108.800 -0.412 0.000 2.176 1143 G HA2 -0.286 3.675 3.960 0.001 0.000 0.253 1143 G HA3 -0.286 3.675 3.960 0.001 0.000 0.253 1143 G C -0.062 174.745 174.900 -0.156 0.000 0.979 1143 G CA 0.465 45.288 45.100 -0.463 0.000 0.641 1143 G HN 0.893 nan 8.290 nan 0.000 0.530 1144 S N -0.739 114.883 115.700 -0.130 0.000 2.607 1144 S HA 0.748 5.218 4.470 0.001 0.000 0.303 1144 S C 0.941 175.364 174.600 -0.295 0.000 1.086 1144 S CA -0.118 58.002 58.200 -0.133 0.000 0.995 1144 S CB 2.255 65.386 63.200 -0.113 0.000 1.084 1144 S HN 0.977 nan 8.310 nan 0.000 0.507 1145 L N 1.408 122.228 121.223 -0.672 0.000 2.046 1145 L HA 0.050 4.391 4.340 0.001 0.000 0.208 1145 L C 2.483 179.171 176.870 -0.304 0.000 1.077 1145 L CA 2.270 56.653 54.840 -0.763 0.000 0.747 1145 L CB -1.108 40.372 42.059 -0.964 0.000 0.896 1145 L HN 1.048 nan 8.230 nan 0.000 0.432 1146 E N -0.915 119.149 120.200 -0.227 0.000 2.160 1146 E HA -0.183 4.167 4.350 0.001 0.000 0.195 1146 E C 1.631 178.177 176.600 -0.091 0.000 0.991 1146 E CA 1.172 57.496 56.400 -0.127 0.000 0.810 1146 E CB -0.368 29.273 29.700 -0.098 0.000 0.742 1146 E HN 0.575 nan 8.360 nan 0.000 0.466 1147 G N 0.150 108.892 108.800 -0.095 0.000 3.393 1147 G HA2 0.017 3.978 3.960 0.001 0.000 0.255 1147 G HA3 0.017 3.978 3.960 0.001 0.000 0.255 1147 G C 1.046 175.924 174.900 -0.037 0.000 1.097 1147 G CA -0.134 44.931 45.100 -0.058 0.000 0.780 1147 G HN 0.239 nan 8.290 nan 0.000 0.540 1148 L N 0.326 121.527 121.223 -0.037 0.000 2.129 1148 L HA -0.031 4.310 4.340 0.001 0.000 0.212 1148 L C 0.762 177.670 176.870 0.062 0.000 1.087 1148 L CA 1.735 56.590 54.840 0.025 0.000 0.757 1148 L CB 0.113 42.201 42.059 0.048 0.000 0.896 1148 L HN 0.040 nan 8.230 nan 0.000 0.434 1149 D N -0.800 119.623 120.400 0.038 0.000 2.525 1149 D HA 0.130 4.771 4.640 0.001 0.000 0.229 1149 D C -0.059 176.254 176.300 0.022 0.000 1.202 1149 D CA -0.151 53.879 54.000 0.050 0.000 0.828 1149 D CB -0.329 40.494 40.800 0.039 0.000 1.008 1149 D HN 0.330 nan 8.370 nan 0.000 0.493 1150 N N 0.659 119.368 118.700 0.015 0.000 2.371 1150 N HA 0.085 4.825 4.740 0.001 0.000 0.243 1150 N C 1.047 176.547 175.510 -0.016 0.000 1.287 1150 N CA 0.238 53.286 53.050 -0.003 0.000 0.911 1150 N CB 0.858 39.344 38.487 -0.002 0.000 1.142 1150 N HN 0.132 nan 8.380 nan 0.000 0.451 1151 Q N -0.614 119.164 119.800 -0.037 0.000 2.157 1151 Q HA 0.083 4.424 4.340 0.001 0.000 0.235 1151 Q C -0.801 175.167 176.000 -0.054 0.000 0.803 1151 Q CA 0.008 55.768 55.803 -0.072 0.000 0.967 1151 Q CB 0.692 29.375 28.738 -0.091 0.000 1.150 1151 Q HN 0.565 nan 8.270 nan 0.000 0.482 1152 E N 0.307 120.489 120.200 -0.030 0.000 2.165 1152 E HA 0.544 4.894 4.350 0.001 0.000 0.266 1152 E C 0.453 177.050 176.600 -0.006 0.000 0.889 1152 E CA -0.281 56.106 56.400 -0.021 0.000 0.756 1152 E CB 1.058 30.745 29.700 -0.022 0.000 1.131 1152 E HN 0.201 nan 8.360 nan 0.000 0.411 1153 G N 2.366 111.167 108.800 0.000 0.000 2.561 1153 G HA2 0.163 4.124 3.960 0.001 0.000 0.360 1153 G HA3 0.163 4.124 3.960 0.001 0.000 0.360 1153 G C 0.602 175.515 174.900 0.022 0.000 1.328 1153 G CA 0.620 45.727 45.100 0.012 0.000 0.918 1153 G HN 1.815 nan 8.290 nan 0.000 0.542 1154 G N -3.949 104.863 108.800 0.020 0.000 3.399 1154 G HA2 0.292 4.253 3.960 0.001 0.000 0.685 1154 G HA3 0.292 4.253 3.960 0.001 0.000 0.685 1154 G C 0.796 175.724 174.900 0.048 0.000 0.952 1154 G CA 0.580 45.694 45.100 0.023 0.000 0.793 1154 G HN 2.353 nan 8.290 nan 0.000 0.492 1155 V N 0.992 120.928 119.914 0.037 0.000 0.516 1155 V HA -0.481 3.640 4.120 0.001 0.000 0.092 1155 V C 3.049 179.141 176.094 -0.003 0.000 2.243 1155 V CA 3.270 65.597 62.300 0.045 0.000 3.573 1155 V CB -2.121 29.812 31.823 0.185 0.000 0.862 1155 V HN 2.370 nan 8.190 nan 0.000 0.902 1156 c N -0.239 118.390 118.600 0.048 0.000 2.473 1156 c HA -0.142 4.429 4.570 0.001 0.000 0.279 1156 c C 2.608 176.705 174.090 0.011 0.000 1.250 1156 c CA 2.607 58.958 56.329 0.037 0.000 1.713 1156 c CB -0.626 41.933 42.510 0.082 0.000 2.066 1156 c HN 0.802 nan 8.230 nan 0.000 0.474 1157 Q N -0.001 119.810 119.800 0.018 0.000 2.016 1157 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 1157 Q C 1.932 177.932 176.000 0.001 0.000 0.978 1157 Q CA 2.328 58.137 55.803 0.009 0.000 0.833 1157 Q CB -0.303 28.440 28.738 0.008 0.000 0.895 1157 Q HN 0.727 nan 8.270 nan 0.000 0.427 1158 T N 0.597 115.151 114.554 0.000 0.000 4.399 1158 T HA -0.100 4.251 4.350 0.001 0.000 0.207 1158 T C 1.299 175.987 174.700 -0.019 0.000 0.948 1158 T CA 0.777 62.874 62.100 -0.005 0.000 2.140 1158 T CB -0.347 68.522 68.868 0.001 0.000 1.283 1158 T HN 0.299 nan 8.240 nan 0.000 0.301 1159 R N 1.479 121.959 120.500 -0.032 0.000 2.455 1159 R HA 0.146 4.487 4.340 0.001 0.000 0.211 1159 R C 1.047 177.285 176.300 -0.103 0.000 1.143 1159 R CA 0.389 56.453 56.100 -0.060 0.000 1.110 1159 R CB -1.004 29.253 30.300 -0.072 0.000 0.819 1159 R HN 0.601 nan 8.270 nan 0.000 0.485 1160 A N 0.569 123.340 122.820 -0.081 0.000 2.704 1160 A HA -0.224 4.096 4.320 0.001 0.000 0.299 1160 A C 0.348 177.821 177.584 -0.185 0.000 1.507 1160 A CA 0.999 52.994 52.037 -0.069 0.000 0.776 1160 A CB -1.698 17.301 19.000 -0.001 0.000 1.027 1160 A HN 0.379 nan 8.150 nan 0.000 0.475 1161 M N 0.004 119.353 119.600 -0.419 0.000 2.725 1161 M HA 0.253 4.733 4.480 0.001 0.000 0.322 1161 M C 0.173 176.208 176.300 -0.441 0.000 1.393 1161 M CA 0.839 55.510 55.300 -1.049 0.000 1.452 1161 M CB -0.064 31.655 32.600 -1.469 0.000 1.242 1161 M HN 0.387 nan 8.290 nan 0.000 0.487 1162 K N 2.403 122.759 120.400 -0.074 0.000 2.435 1162 K HA 0.795 5.116 4.320 0.001 0.000 0.251 1162 K C -1.053 175.756 176.600 0.348 0.000 0.954 1162 K CA -0.588 55.828 56.287 0.215 0.000 0.820 1162 K CB 2.961 35.569 32.500 0.179 0.000 1.292 1162 K HN 0.421 nan 8.250 nan 0.000 0.436 1163 I N 2.449 123.236 120.570 0.362 0.000 2.545 1163 I HA 0.322 4.492 4.170 0.001 0.000 0.292 1163 I C -1.278 174.930 176.117 0.151 0.000 1.040 1163 I CA -1.087 60.384 61.300 0.286 0.000 1.068 1163 I CB 1.824 40.030 38.000 0.343 0.000 1.251 1163 I HN 0.307 nan 8.210 nan 0.000 0.424 1164 L N 7.374 128.610 121.223 0.022 0.000 2.342 1164 L HA 0.577 4.917 4.340 0.001 0.000 0.276 1164 L C -1.277 175.469 176.870 -0.206 0.000 0.997 1164 L CA -0.434 54.305 54.840 -0.168 0.000 0.838 1164 L CB 1.518 43.482 42.059 -0.158 0.000 1.224 1164 L HN 0.706 nan 8.230 nan 0.000 0.416 1165 M N 5.755 125.245 119.600 -0.183 0.000 2.061 1165 M HA 0.371 4.851 4.480 0.001 0.000 0.346 1165 M C -0.192 176.007 176.300 -0.168 0.000 1.112 1165 M CA -0.204 55.000 55.300 -0.161 0.000 1.021 1165 M CB 1.254 33.836 32.600 -0.031 0.000 1.530 1165 M HN 0.364 nan 8.290 nan 0.000 0.437 1166 K N 3.318 123.544 120.400 -0.289 0.000 2.250 1166 K HA 0.390 4.711 4.320 0.001 0.000 0.280 1166 K C -0.874 175.665 176.600 -0.102 0.000 1.098 1166 K CA -0.394 55.777 56.287 -0.192 0.000 0.916 1166 K CB 0.736 33.058 32.500 -0.297 0.000 1.209 1166 K HN 0.435 nan 8.250 nan 0.000 0.461 1167 V N 2.675 122.581 119.914 -0.014 0.000 2.498 1167 V HA 0.462 4.583 4.120 0.001 0.000 0.279 1167 V C 0.861 176.967 176.094 0.020 0.000 1.048 1167 V CA 0.049 62.326 62.300 -0.038 0.000 0.967 1167 V CB 0.514 32.387 31.823 0.082 0.000 0.988 1167 V HN 1.052 nan 8.190 nan 0.000 0.473 1168 G N 0.000 108.795 108.800 -0.008 0.000 5.446 1168 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 1168 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1168 G CA 0.000 45.111 45.100 0.019 0.000 0.502 1168 G HN 0.000 nan 8.290 nan 0.000 0.925