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 1s35_1_A DATA FIRST_RESID 1063 DATA SEQUENCE EQAFLQDLDD FQAWLSITQK AVASEDMPES LPEAEQLLQQ HAGIKDEIDG DATA SEQUENCE HQDSYQRVKE SGEKVIQGQT DPEYLLLGQR LEGLDTGWDA LGRMWESRSH DATA SEQUENCE TLAQCLGFQE FQKDAKQAEA ILSNQEYTLA HLEPPDSLEA AEAGIRKFED DATA SEQUENCE FLGSMENNRD KVLSPVDSGN KLVAEGNLYS DKIKEKVQLI EDRHRKNNEK DATA SEQUENCE AQEASVLLRD N 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 1063 E HA 0.000 nan 4.350 nan 0.000 0.291 1063 E C 0.000 176.649 176.600 0.082 0.000 1.382 1063 E CA 0.000 56.452 56.400 0.087 0.000 0.976 1063 E CB 0.000 29.740 29.700 0.067 0.000 0.812 1064 Q N -0.472 119.374 119.800 0.078 0.000 2.627 1064 Q HA 0.419 4.760 4.340 0.001 0.000 0.201 1064 Q C 1.935 177.972 176.000 0.061 0.000 0.912 1064 Q CA 0.609 56.446 55.803 0.056 0.000 0.877 1064 Q CB -0.037 28.723 28.738 0.037 0.000 1.125 1064 Q HN 0.271 nan 8.270 nan 0.000 0.637 1065 A N 1.071 123.931 122.820 0.066 0.000 1.915 1065 A HA -0.264 4.056 4.320 0.001 0.000 0.220 1065 A C 1.899 179.524 177.584 0.069 0.000 1.198 1065 A CA 1.907 53.979 52.037 0.058 0.000 0.647 1065 A CB -0.965 18.071 19.000 0.061 0.000 0.825 1065 A HN 0.471 nan 8.150 nan 0.000 0.456 1066 F N 0.295 120.242 119.950 -0.005 0.000 2.075 1066 F HA -0.123 4.405 4.527 0.001 0.000 0.297 1066 F C 2.005 177.803 175.800 -0.002 0.000 1.113 1066 F CA 1.771 59.764 58.000 -0.011 0.000 1.218 1066 F CB -0.398 38.596 39.000 -0.010 0.000 0.984 1066 F HN 0.154 nan 8.300 nan 0.000 0.472 1067 L N -0.043 121.143 121.223 -0.061 0.000 2.012 1067 L HA -0.280 4.061 4.340 0.001 0.000 0.210 1067 L C 2.624 179.405 176.870 -0.148 0.000 1.073 1067 L CA 1.733 56.491 54.840 -0.137 0.000 0.748 1067 L CB -0.919 41.148 42.059 0.012 0.000 0.891 1067 L HN 0.255 nan 8.230 nan 0.000 0.431 1068 Q N -0.120 119.636 119.800 -0.073 0.000 2.045 1068 Q HA -0.274 4.066 4.340 0.001 0.000 0.206 1068 Q C 1.876 177.835 176.000 -0.068 0.000 0.991 1068 Q CA 2.125 57.900 55.803 -0.046 0.000 0.851 1068 Q CB -0.216 28.511 28.738 -0.018 0.000 0.911 1068 Q HN 0.493 nan 8.270 nan 0.000 0.418 1069 D N 0.345 120.677 120.400 -0.113 0.000 2.123 1069 D HA -0.158 4.483 4.640 0.001 0.000 0.196 1069 D C 1.757 177.989 176.300 -0.113 0.000 0.992 1069 D CA 0.699 54.637 54.000 -0.103 0.000 0.833 1069 D CB -0.236 40.482 40.800 -0.137 0.000 0.954 1069 D HN 0.094 nan 8.370 nan 0.000 0.455 1070 L N 1.017 122.059 121.223 -0.301 0.000 2.017 1070 L HA -0.142 4.199 4.340 0.001 0.000 0.208 1070 L C 1.385 178.244 176.870 -0.020 0.000 1.073 1070 L CA 1.836 56.532 54.840 -0.239 0.000 0.745 1070 L CB -0.571 41.227 42.059 -0.436 0.000 0.894 1070 L HN -0.140 nan 8.230 nan 0.000 0.432 1071 D N -0.123 120.257 120.400 -0.034 0.000 2.106 1071 D HA -0.208 4.433 4.640 0.001 0.000 0.191 1071 D C 1.813 178.162 176.300 0.081 0.000 0.997 1071 D CA 1.709 55.724 54.000 0.026 0.000 0.834 1071 D CB -0.324 40.481 40.800 0.008 0.000 0.956 1071 D HN 0.394 nan 8.370 nan 0.000 0.448 1072 D N -0.345 120.104 120.400 0.082 0.000 2.104 1072 D HA -0.148 4.493 4.640 0.001 0.000 0.194 1072 D C 1.825 178.255 176.300 0.216 0.000 0.994 1072 D CA 0.535 54.609 54.000 0.123 0.000 0.830 1072 D CB -0.527 40.327 40.800 0.090 0.000 0.959 1072 D HN 0.175 nan 8.370 nan 0.000 0.452 1073 F N 0.844 120.866 119.950 0.121 0.000 2.146 1073 F HA -0.162 4.366 4.527 0.001 0.000 0.298 1073 F C 2.498 178.479 175.800 0.302 0.000 1.096 1073 F CA 1.290 59.436 58.000 0.243 0.000 1.275 1073 F CB -0.019 39.068 39.000 0.144 0.000 1.008 1073 F HN -0.118 nan 8.300 nan 0.000 0.480 1074 Q N 0.093 120.136 119.800 0.406 0.000 2.084 1074 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 1074 Q C 2.244 178.330 176.000 0.145 0.000 0.978 1074 Q CA 1.788 57.761 55.803 0.284 0.000 0.844 1074 Q CB -0.327 28.525 28.738 0.190 0.000 0.898 1074 Q HN 0.485 nan 8.270 nan 0.000 0.426 1075 A N -0.299 122.595 122.820 0.123 0.000 1.873 1075 A HA -0.197 4.124 4.320 0.001 0.000 0.215 1075 A C 1.757 179.353 177.584 0.020 0.000 1.186 1075 A CA 1.312 53.386 52.037 0.063 0.000 0.616 1075 A CB -1.315 17.729 19.000 0.073 0.000 0.823 1075 A HN 0.774 nan 8.150 nan 0.000 0.442 1076 W N 0.528 121.763 121.300 -0.108 0.000 2.338 1076 W HA -0.190 4.471 4.660 0.001 0.000 0.304 1076 W C 1.647 178.022 176.519 -0.240 0.000 1.212 1076 W CA 1.858 59.082 57.345 -0.202 0.000 1.264 1076 W CB -0.401 28.869 29.460 -0.318 0.000 1.142 1076 W HN 0.288 nan 8.180 nan 0.000 0.512 1077 L N 1.043 122.046 121.223 -0.367 0.000 1.989 1077 L HA -0.197 4.144 4.340 0.001 0.000 0.211 1077 L C 2.820 179.456 176.870 -0.391 0.000 1.071 1077 L CA 2.794 57.348 54.840 -0.477 0.000 0.749 1077 L CB -1.750 40.334 42.059 0.043 0.000 0.890 1077 L HN 0.151 nan 8.230 nan 0.000 0.431 1078 S N -0.636 114.949 115.700 -0.193 0.000 2.365 1078 S HA -0.231 4.240 4.470 0.001 0.000 0.225 1078 S C 2.098 176.579 174.600 -0.198 0.000 1.039 1078 S CA 1.975 60.091 58.200 -0.139 0.000 1.033 1078 S CB -0.529 62.633 63.200 -0.062 0.000 0.887 1078 S HN 0.479 nan 8.310 nan 0.000 0.447 1079 I N 0.953 121.376 120.570 -0.246 0.000 2.226 1079 I HA -0.156 4.015 4.170 0.001 0.000 0.245 1079 I C 2.587 178.514 176.117 -0.318 0.000 1.100 1079 I CA 1.645 62.803 61.300 -0.236 0.000 1.374 1079 I CB -0.787 37.089 38.000 -0.207 0.000 1.057 1079 I HN 0.366 nan 8.210 nan 0.000 0.413 1080 T N -0.126 114.086 114.554 -0.570 0.000 2.821 1080 T HA -0.170 4.180 4.350 0.001 0.000 0.267 1080 T C 1.856 176.356 174.700 -0.332 0.000 1.046 1080 T CA 1.060 62.827 62.100 -0.554 0.000 1.139 1080 T CB -0.218 68.023 68.868 -1.044 0.000 0.871 1080 T HN 0.389 nan 8.240 nan 0.000 0.454 1081 Q N 0.763 120.377 119.800 -0.310 0.000 2.084 1081 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 1081 Q C 2.389 178.319 176.000 -0.116 0.000 0.978 1081 Q CA 1.293 56.990 55.803 -0.177 0.000 0.844 1081 Q CB -0.155 28.498 28.738 -0.142 0.000 0.898 1081 Q HN 0.457 nan 8.270 nan 0.000 0.426 1082 K N 0.607 120.934 120.400 -0.122 0.000 1.985 1082 K HA -0.178 4.143 4.320 0.001 0.000 0.210 1082 K C 2.117 178.678 176.600 -0.066 0.000 1.047 1082 K CA 1.256 57.494 56.287 -0.082 0.000 0.932 1082 K CB -0.233 32.219 32.500 -0.079 0.000 0.716 1082 K HN 0.164 nan 8.250 nan 0.000 0.439 1083 A N 0.672 123.447 122.820 -0.076 0.000 1.917 1083 A HA -0.162 4.159 4.320 0.001 0.000 0.219 1083 A C 2.249 179.829 177.584 -0.007 0.000 1.182 1083 A CA 2.015 54.028 52.037 -0.039 0.000 0.633 1083 A CB -0.791 18.183 19.000 -0.043 0.000 0.819 1083 A HN 0.231 nan 8.150 nan 0.000 0.448 1084 V N -0.522 119.390 119.914 -0.003 0.000 2.667 1084 V HA -0.128 3.993 4.120 0.001 0.000 0.252 1084 V C 2.814 178.906 176.094 -0.004 0.000 1.065 1084 V CA 1.504 63.834 62.300 0.050 0.000 1.083 1084 V CB -0.826 31.047 31.823 0.083 0.000 0.692 1084 V HN 0.617 nan 8.190 nan 0.000 0.468 1085 A N -0.347 122.456 122.820 -0.029 0.000 2.168 1085 A HA -0.029 4.292 4.320 0.001 0.000 0.215 1085 A C 1.576 179.134 177.584 -0.043 0.000 1.152 1085 A CA 0.876 52.890 52.037 -0.039 0.000 0.716 1085 A CB -0.372 18.602 19.000 -0.042 0.000 0.794 1085 A HN 0.481 nan 8.150 nan 0.000 0.465 1086 S N 0.110 115.786 115.700 -0.040 0.000 2.573 1086 S HA -0.053 4.417 4.470 0.001 0.000 0.297 1086 S C 0.657 175.223 174.600 -0.056 0.000 1.280 1086 S CA 0.440 58.614 58.200 -0.042 0.000 1.061 1086 S CB 0.215 63.394 63.200 -0.035 0.000 0.812 1086 S HN 0.556 nan 8.310 nan 0.000 0.500 1087 E N 1.882 122.053 120.200 -0.049 0.000 2.481 1087 E HA 0.070 4.420 4.350 0.001 0.000 0.198 1087 E C -0.671 175.899 176.600 -0.049 0.000 1.027 1087 E CA -0.177 56.190 56.400 -0.054 0.000 0.900 1087 E CB 0.159 29.831 29.700 -0.047 0.000 0.993 1087 E HN 0.701 nan 8.360 nan 0.000 0.482 1088 D N 1.740 122.116 120.400 -0.041 0.000 2.451 1088 D HA -0.035 4.606 4.640 0.001 0.000 0.254 1088 D C -0.093 176.188 176.300 -0.032 0.000 1.204 1088 D CA 0.879 54.861 54.000 -0.030 0.000 0.896 1088 D CB 0.370 41.156 40.800 -0.023 0.000 1.136 1088 D HN -0.102 nan 8.370 nan 0.000 0.499 1089 M N 3.430 123.021 119.600 -0.015 0.000 2.300 1089 M HA 0.371 4.851 4.480 0.001 0.000 0.348 1089 M C -2.237 174.081 176.300 0.029 0.000 1.151 1089 M CA -2.592 52.711 55.300 0.004 0.000 1.046 1089 M CB 1.061 33.673 32.600 0.019 0.000 1.647 1089 M HN 0.015 nan 8.290 nan 0.000 0.451 1090 P HA 0.141 nan 4.420 nan 0.000 0.269 1090 P C -0.237 177.102 177.300 0.065 0.000 1.209 1090 P CA 0.116 63.239 63.100 0.039 0.000 0.776 1090 P CB 0.732 32.452 31.700 0.033 0.000 0.876 1091 E N -0.429 119.797 120.200 0.044 0.000 2.601 1091 E HA 0.140 4.491 4.350 0.001 0.000 0.219 1091 E C -0.325 176.289 176.600 0.023 0.000 0.964 1091 E CA -0.099 56.331 56.400 0.051 0.000 1.050 1091 E CB 0.514 30.239 29.700 0.041 0.000 1.068 1091 E HN 0.517 nan 8.360 nan 0.000 0.496 1092 S N -0.988 114.715 115.700 0.006 0.000 2.570 1092 S HA 0.215 4.685 4.470 0.001 0.000 0.270 1092 S C 0.254 174.838 174.600 -0.028 0.000 1.149 1092 S CA -0.826 57.361 58.200 -0.021 0.000 0.837 1092 S CB 1.422 64.611 63.200 -0.019 0.000 1.124 1092 S HN 0.032 nan 8.310 nan 0.000 0.465 1093 L N 1.706 122.899 121.223 -0.050 0.000 2.083 1093 L HA 0.192 4.532 4.340 0.001 0.000 0.209 1093 L C -0.772 176.082 176.870 -0.027 0.000 1.083 1093 L CA 1.740 56.552 54.840 -0.047 0.000 0.752 1093 L CB -1.395 40.626 42.059 -0.064 0.000 0.899 1093 L HN 0.688 nan 8.230 nan 0.000 0.433 1094 P HA -0.198 nan 4.420 nan 0.000 0.217 1094 P C 1.414 178.710 177.300 -0.006 0.000 1.151 1094 P CA 1.393 64.486 63.100 -0.013 0.000 0.828 1094 P CB 0.070 31.761 31.700 -0.014 0.000 0.788 1095 E N 0.207 120.404 120.200 -0.006 0.000 2.072 1095 E HA -0.133 4.218 4.350 0.001 0.000 0.191 1095 E C 2.153 178.754 176.600 0.002 0.000 0.985 1095 E CA 1.055 57.455 56.400 0.000 0.000 0.801 1095 E CB -0.405 29.296 29.700 0.003 0.000 0.750 1095 E HN 0.072 nan 8.360 nan 0.000 0.452 1096 A N 1.044 123.864 122.820 -0.000 0.000 1.940 1096 A HA -0.247 4.074 4.320 0.001 0.000 0.219 1096 A C 1.890 179.475 177.584 0.001 0.000 1.176 1096 A CA 1.762 53.799 52.037 0.000 0.000 0.631 1096 A CB -0.482 18.518 19.000 0.001 0.000 0.814 1096 A HN 0.288 nan 8.150 nan 0.000 0.446 1097 E N -0.910 119.291 120.200 0.002 0.000 2.106 1097 E HA -0.203 4.148 4.350 0.001 0.000 0.192 1097 E C 2.270 178.881 176.600 0.018 0.000 0.984 1097 E CA 1.017 57.423 56.400 0.010 0.000 0.806 1097 E CB -0.129 29.575 29.700 0.007 0.000 0.750 1097 E HN 0.795 nan 8.360 nan 0.000 0.458 1098 Q N 0.957 120.766 119.800 0.015 0.000 2.002 1098 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 1098 Q C 2.271 178.288 176.000 0.029 0.000 0.988 1098 Q CA 1.351 57.166 55.803 0.021 0.000 0.843 1098 Q CB -0.139 28.608 28.738 0.015 0.000 0.908 1098 Q HN 0.303 nan 8.270 nan 0.000 0.420 1099 L N 0.598 121.832 121.223 0.018 0.000 2.079 1099 L HA -0.236 4.105 4.340 0.001 0.000 0.210 1099 L C 2.630 179.524 176.870 0.039 0.000 1.081 1099 L CA 0.897 55.746 54.840 0.016 0.000 0.752 1099 L CB -0.520 41.527 42.059 -0.019 0.000 0.896 1099 L HN 0.333 nan 8.230 nan 0.000 0.433 1100 L N -0.536 120.705 121.223 0.031 0.000 2.017 1100 L HA -0.267 4.074 4.340 0.001 0.000 0.208 1100 L C 2.799 179.737 176.870 0.113 0.000 1.073 1100 L CA 1.440 56.316 54.840 0.060 0.000 0.745 1100 L CB -0.478 41.604 42.059 0.039 0.000 0.894 1100 L HN 0.395 nan 8.230 nan 0.000 0.432 1101 Q N -0.094 119.757 119.800 0.085 0.000 2.030 1101 Q HA -0.287 4.054 4.340 0.001 0.000 0.204 1101 Q C 2.200 178.267 176.000 0.111 0.000 0.986 1101 Q CA 1.981 57.837 55.803 0.089 0.000 0.843 1101 Q CB -0.065 28.710 28.738 0.061 0.000 0.904 1101 Q HN 0.537 nan 8.270 nan 0.000 0.420 1102 Q N -0.898 118.964 119.800 0.104 0.000 2.096 1102 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 1102 Q C 2.047 178.149 176.000 0.171 0.000 0.982 1102 Q CA 1.663 57.534 55.803 0.114 0.000 0.850 1102 Q CB -0.279 28.513 28.738 0.090 0.000 0.901 1102 Q HN 0.531 nan 8.270 nan 0.000 0.422 1103 H N 0.250 119.372 119.070 0.087 0.000 2.387 1103 H HA -0.019 4.538 4.556 0.001 0.000 0.299 1103 H C 1.860 177.394 175.328 0.343 0.000 1.090 1103 H CA 1.472 57.608 56.048 0.148 0.000 1.332 1103 H CB -0.068 29.675 29.762 -0.032 0.000 1.386 1103 H HN 0.300 nan 8.280 nan 0.000 0.516 1104 A N -0.339 122.649 122.820 0.280 0.000 1.898 1104 A HA -0.058 4.262 4.320 0.001 0.000 0.216 1104 A C 2.694 180.368 177.584 0.150 0.000 1.181 1104 A CA 1.424 53.608 52.037 0.245 0.000 0.620 1104 A CB -1.227 17.880 19.000 0.179 0.000 0.819 1104 A HN 0.560 nan 8.150 nan 0.000 0.442 1105 G N 0.090 108.966 108.800 0.126 0.000 2.418 1105 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 1105 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 1105 G C 1.507 176.458 174.900 0.085 0.000 1.158 1105 G CA 1.107 46.262 45.100 0.093 0.000 0.771 1105 G HN 0.480 nan 8.290 nan 0.000 0.545 1106 I N 0.478 121.107 120.570 0.099 0.000 2.286 1106 I HA -0.167 4.004 4.170 0.001 0.000 0.248 1106 I C 2.690 178.785 176.117 -0.036 0.000 1.115 1106 I CA 1.422 62.766 61.300 0.073 0.000 1.392 1106 I CB -0.180 37.877 38.000 0.094 0.000 1.065 1106 I HN 0.190 nan 8.210 nan 0.000 0.418 1107 K N 1.052 121.376 120.400 -0.127 0.000 2.057 1107 K HA -0.224 4.097 4.320 0.001 0.000 0.207 1107 K C 1.680 178.150 176.600 -0.218 0.000 1.049 1107 K CA 1.811 57.801 56.287 -0.495 0.000 0.931 1107 K CB -0.040 32.103 32.500 -0.594 0.000 0.714 1107 K HN 0.231 nan 8.250 nan 0.000 0.440 1108 D N 0.900 121.259 120.400 -0.069 0.000 2.149 1108 D HA -0.168 4.472 4.640 0.001 0.000 0.198 1108 D C 1.735 178.064 176.300 0.048 0.000 0.990 1108 D CA 1.184 55.178 54.000 -0.009 0.000 0.839 1108 D CB -0.015 40.799 40.800 0.023 0.000 0.948 1108 D HN 0.416 nan 8.370 nan 0.000 0.460 1109 E N 0.160 120.421 120.200 0.102 0.000 2.106 1109 E HA -0.090 4.260 4.350 0.001 0.000 0.192 1109 E C 2.414 179.194 176.600 0.299 0.000 0.984 1109 E CA 0.348 56.883 56.400 0.226 0.000 0.806 1109 E CB 0.061 29.956 29.700 0.324 0.000 0.750 1109 E HN 0.339 nan 8.360 nan 0.000 0.458 1110 I N 1.661 122.366 120.570 0.224 0.000 2.202 1110 I HA -0.248 3.923 4.170 0.001 0.000 0.242 1110 I C 1.815 178.100 176.117 0.279 0.000 1.091 1110 I CA 1.007 62.475 61.300 0.281 0.000 1.368 1110 I CB -0.263 37.688 38.000 -0.081 0.000 1.058 1110 I HN -0.003 nan 8.210 nan 0.000 0.410 1111 D N 0.988 121.444 120.400 0.095 0.000 2.178 1111 D HA -0.115 4.526 4.640 0.001 0.000 0.202 1111 D C 2.158 178.529 176.300 0.119 0.000 0.974 1111 D CA 1.468 55.527 54.000 0.098 0.000 0.841 1111 D CB -0.395 40.405 40.800 0.001 0.000 0.953 1111 D HN 0.419 nan 8.370 nan 0.000 0.478 1112 G N -0.295 108.567 108.800 0.103 0.000 2.484 1112 G HA2 -0.204 3.757 3.960 0.001 0.000 0.218 1112 G HA3 -0.204 3.757 3.960 0.001 0.000 0.218 1112 G C 1.131 175.980 174.900 -0.084 0.000 1.130 1112 G CA 0.475 45.583 45.100 0.012 0.000 0.784 1112 G HN 0.339 nan 8.290 nan 0.000 0.543 1113 H N -1.080 117.934 119.070 -0.093 0.000 2.592 1113 H HA 0.183 4.740 4.556 0.001 0.000 0.265 1113 H C 2.272 177.644 175.328 0.073 0.000 0.955 1113 H CA 0.566 56.538 56.048 -0.127 0.000 1.175 1113 H CB 0.252 29.627 29.762 -0.645 0.000 1.433 1113 H HN 0.416 nan 8.280 nan 0.000 0.537 1114 Q N 0.974 120.938 119.800 0.273 0.000 2.014 1114 Q HA -0.221 4.120 4.340 0.001 0.000 0.207 1114 Q C 1.279 177.306 176.000 0.046 0.000 0.993 1114 Q CA 2.135 58.067 55.803 0.216 0.000 0.850 1114 Q CB 0.043 28.972 28.738 0.318 0.000 0.916 1114 Q HN 0.487 nan 8.270 nan 0.000 0.417 1115 D N -0.307 120.105 120.400 0.019 0.000 2.106 1115 D HA -0.174 4.466 4.640 0.001 0.000 0.191 1115 D C 2.120 178.355 176.300 -0.109 0.000 0.997 1115 D CA 1.920 55.894 54.000 -0.042 0.000 0.834 1115 D CB -0.165 40.609 40.800 -0.043 0.000 0.956 1115 D HN 0.435 nan 8.370 nan 0.000 0.448 1116 S N 0.161 115.796 115.700 -0.108 0.000 2.399 1116 S HA -0.231 4.240 4.470 0.001 0.000 0.231 1116 S C 2.147 176.559 174.600 -0.313 0.000 1.022 1116 S CA 0.808 58.920 58.200 -0.147 0.000 0.983 1116 S CB -0.839 62.312 63.200 -0.081 0.000 0.803 1116 S HN 0.389 nan 8.310 nan 0.000 0.480 1117 Y N 2.408 122.384 120.300 -0.539 0.000 2.128 1117 Y HA -0.171 4.380 4.550 0.001 0.000 0.284 1117 Y C 2.685 178.204 175.900 -0.635 0.000 1.154 1117 Y CA 2.200 59.675 58.100 -1.040 0.000 1.149 1117 Y CB -0.994 36.625 38.460 -1.402 0.000 0.976 1117 Y HN 0.330 nan 8.280 nan 0.000 0.505 1118 Q N 0.770 120.161 119.800 -0.682 0.000 2.050 1118 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 1118 Q C 2.331 178.075 176.000 -0.427 0.000 0.980 1118 Q CA 2.121 57.580 55.803 -0.573 0.000 0.840 1118 Q CB -0.296 28.302 28.738 -0.234 0.000 0.898 1118 Q HN 0.522 nan 8.270 nan 0.000 0.424 1119 R N -0.981 119.338 120.500 -0.302 0.000 2.096 1119 R HA -0.080 4.261 4.340 0.001 0.000 0.235 1119 R C 2.241 178.445 176.300 -0.161 0.000 1.127 1119 R CA 1.419 57.406 56.100 -0.188 0.000 0.968 1119 R CB -0.349 29.875 30.300 -0.128 0.000 0.861 1119 R HN 0.164 nan 8.270 nan 0.000 0.440 1120 V N 1.404 121.161 119.914 -0.263 0.000 2.453 1120 V HA -0.224 3.897 4.120 0.001 0.000 0.247 1120 V C 2.417 178.438 176.094 -0.122 0.000 1.048 1120 V CA 1.557 63.768 62.300 -0.148 0.000 1.049 1120 V CB -0.424 31.176 31.823 -0.372 0.000 0.672 1120 V HN 0.307 nan 8.190 nan 0.000 0.457 1121 K N 0.416 120.568 120.400 -0.415 0.000 1.985 1121 K HA -0.225 4.096 4.320 0.001 0.000 0.210 1121 K C 2.140 178.628 176.600 -0.185 0.000 1.047 1121 K CA 2.054 58.121 56.287 -0.367 0.000 0.932 1121 K CB -0.176 31.918 32.500 -0.676 0.000 0.716 1121 K HN 0.562 nan 8.250 nan 0.000 0.439 1122 E N 0.110 120.191 120.200 -0.197 0.000 2.077 1122 E HA -0.147 4.204 4.350 0.001 0.000 0.193 1122 E C 2.165 178.699 176.600 -0.110 0.000 0.989 1122 E CA 1.371 57.693 56.400 -0.130 0.000 0.800 1122 E CB -0.039 29.587 29.700 -0.124 0.000 0.746 1122 E HN 0.223 nan 8.360 nan 0.000 0.452 1123 S N 0.223 115.866 115.700 -0.094 0.000 2.383 1123 S HA -0.085 4.385 4.470 0.001 0.000 0.227 1123 S C 2.020 176.434 174.600 -0.310 0.000 1.026 1123 S CA 0.883 58.985 58.200 -0.164 0.000 0.981 1123 S CB -0.389 62.756 63.200 -0.091 0.000 0.818 1123 S HN 0.484 nan 8.310 nan 0.000 0.472 1124 G N 1.508 110.231 108.800 -0.128 0.000 2.469 1124 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 1124 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 1124 G C 1.222 176.057 174.900 -0.107 0.000 1.150 1124 G CA 0.943 45.998 45.100 -0.074 0.000 0.763 1124 G HN 0.548 nan 8.290 nan 0.000 0.561 1125 E N 0.419 120.571 120.200 -0.081 0.000 2.038 1125 E HA -0.121 4.230 4.350 0.001 0.000 0.195 1125 E C 2.570 179.114 176.600 -0.093 0.000 1.000 1125 E CA 1.107 57.468 56.400 -0.065 0.000 0.803 1125 E CB -0.116 29.549 29.700 -0.058 0.000 0.750 1125 E HN 0.354 nan 8.360 nan 0.000 0.448 1126 K N 0.607 120.930 120.400 -0.128 0.000 2.057 1126 K HA -0.125 4.196 4.320 0.001 0.000 0.207 1126 K C 2.305 178.812 176.600 -0.156 0.000 1.049 1126 K CA 1.168 57.376 56.287 -0.133 0.000 0.931 1126 K CB -0.254 32.164 32.500 -0.137 0.000 0.714 1126 K HN 0.014 nan 8.250 nan 0.000 0.440 1127 V N 2.724 122.503 119.914 -0.225 0.000 2.255 1127 V HA -0.266 3.854 4.120 0.001 0.000 0.247 1127 V C 2.365 178.415 176.094 -0.074 0.000 1.051 1127 V CA 2.189 64.370 62.300 -0.197 0.000 1.018 1127 V CB -0.634 30.964 31.823 -0.375 0.000 0.641 1127 V HN 0.404 nan 8.190 nan 0.000 0.445 1128 I N -1.393 119.168 120.570 -0.016 0.000 2.761 1128 I HA -0.030 4.140 4.170 0.001 0.000 0.261 1128 I C 1.460 177.538 176.117 -0.065 0.000 1.198 1128 I CA 0.619 61.945 61.300 0.044 0.000 1.482 1128 I CB -0.455 37.607 38.000 0.104 0.000 1.100 1128 I HN 0.293 nan 8.210 nan 0.000 0.445 1129 Q N 2.493 122.245 119.800 -0.079 0.000 2.436 1129 Q HA 0.061 4.401 4.340 0.001 0.000 0.326 1129 Q C 1.340 177.273 176.000 -0.111 0.000 1.079 1129 Q CA 1.263 57.017 55.803 -0.081 0.000 1.049 1129 Q CB 0.132 28.823 28.738 -0.079 0.000 1.047 1129 Q HN 0.701 nan 8.270 nan 0.000 0.386 1130 G N 2.751 111.499 108.800 -0.087 0.000 2.189 1130 G HA2 -0.265 3.696 3.960 0.001 0.000 0.267 1130 G HA3 -0.265 3.696 3.960 0.001 0.000 0.267 1130 G C -0.063 174.758 174.900 -0.132 0.000 0.975 1130 G CA 0.320 45.363 45.100 -0.095 0.000 0.644 1130 G HN 0.607 nan 8.290 nan 0.000 0.537 1131 Q N 0.075 119.764 119.800 -0.186 0.000 2.299 1131 Q HA 0.517 4.857 4.340 0.001 0.000 0.246 1131 Q C 1.395 177.337 176.000 -0.096 0.000 0.935 1131 Q CA 0.885 56.522 55.803 -0.277 0.000 0.887 1131 Q CB 1.315 29.660 28.738 -0.656 0.000 1.223 1131 Q HN 0.638 nan 8.270 nan 0.000 0.439 1132 T N -3.688 110.835 114.554 -0.052 0.000 3.016 1132 T HA 0.123 4.474 4.350 0.001 0.000 0.271 1132 T C 0.125 174.871 174.700 0.078 0.000 0.968 1132 T CA -0.378 61.733 62.100 0.019 0.000 0.891 1132 T CB 0.409 69.278 68.868 0.001 0.000 1.149 1132 T HN 0.226 nan 8.240 nan 0.000 0.524 1133 D N 3.199 123.688 120.400 0.148 0.000 2.372 1133 D HA 0.223 4.864 4.640 0.001 0.000 0.243 1133 D C -1.497 174.909 176.300 0.177 0.000 1.121 1133 D CA -1.902 52.211 54.000 0.188 0.000 0.898 1133 D CB 1.687 42.655 40.800 0.280 0.000 1.202 1133 D HN 0.012 nan 8.370 nan 0.000 0.428 1134 P HA -0.207 nan 4.420 nan 0.000 0.216 1134 P C 1.226 178.543 177.300 0.029 0.000 1.154 1134 P CA 1.296 64.429 63.100 0.056 0.000 0.865 1134 P CB 0.295 32.015 31.700 0.033 0.000 0.789 1135 E N -1.113 119.076 120.200 -0.018 0.000 2.070 1135 E HA -0.252 4.099 4.350 0.001 0.000 0.197 1135 E C 1.613 178.086 176.600 -0.212 0.000 1.004 1135 E CA 1.387 57.691 56.400 -0.159 0.000 0.805 1135 E CB -0.583 28.932 29.700 -0.309 0.000 0.744 1135 E HN 0.282 nan 8.360 nan 0.000 0.451 1136 Y N 0.473 120.785 120.300 0.021 0.000 2.314 1136 Y HA -0.053 4.497 4.550 0.001 0.000 0.293 1136 Y C 2.242 178.155 175.900 0.020 0.000 1.129 1136 Y CA 0.744 58.855 58.100 0.018 0.000 1.201 1136 Y CB -0.074 38.387 38.460 0.002 0.000 0.999 1136 Y HN 0.057 nan 8.280 nan 0.000 0.541 1137 L N -0.770 120.541 121.223 0.147 0.000 2.093 1137 L HA -0.204 4.137 4.340 0.001 0.000 0.208 1137 L C 2.109 179.018 176.870 0.064 0.000 1.085 1137 L CA 1.131 56.027 54.840 0.093 0.000 0.755 1137 L CB -0.638 41.465 42.059 0.072 0.000 0.904 1137 L HN 0.275 nan 8.230 nan 0.000 0.435 1138 L N -0.679 120.570 121.223 0.042 0.000 2.056 1138 L HA -0.211 4.130 4.340 0.001 0.000 0.207 1138 L C 2.529 179.420 176.870 0.035 0.000 1.078 1138 L CA 0.648 55.504 54.840 0.028 0.000 0.749 1138 L CB -0.400 41.663 42.059 0.006 0.000 0.901 1138 L HN 0.233 nan 8.230 nan 0.000 0.433 1139 L N 0.211 121.451 121.223 0.029 0.000 2.083 1139 L HA -0.071 4.270 4.340 0.001 0.000 0.209 1139 L C 2.298 179.221 176.870 0.088 0.000 1.083 1139 L CA 2.081 56.955 54.840 0.057 0.000 0.752 1139 L CB -1.145 40.944 42.059 0.050 0.000 0.899 1139 L HN 0.136 nan 8.230 nan 0.000 0.433 1140 G N -1.318 107.535 108.800 0.088 0.000 2.418 1140 G HA2 -0.274 3.687 3.960 0.001 0.000 0.217 1140 G HA3 -0.274 3.687 3.960 0.001 0.000 0.217 1140 G C 1.421 176.364 174.900 0.071 0.000 1.158 1140 G CA 0.798 45.947 45.100 0.082 0.000 0.771 1140 G HN 0.569 nan 8.290 nan 0.000 0.545 1141 Q N -0.446 119.391 119.800 0.062 0.000 2.079 1141 Q HA 0.006 4.347 4.340 0.001 0.000 0.200 1141 Q C 2.603 178.643 176.000 0.065 0.000 0.974 1141 Q CA 0.908 56.745 55.803 0.057 0.000 0.840 1141 Q CB -0.182 28.585 28.738 0.048 0.000 0.898 1141 Q HN 0.405 nan 8.270 nan 0.000 0.430 1142 R N 0.858 121.398 120.500 0.067 0.000 2.105 1142 R HA -0.130 4.211 4.340 0.001 0.000 0.239 1142 R C 2.028 178.382 176.300 0.090 0.000 1.135 1142 R CA 1.051 57.194 56.100 0.073 0.000 0.967 1142 R CB -0.128 30.211 30.300 0.065 0.000 0.861 1142 R HN 0.262 nan 8.270 nan 0.000 0.442 1143 L N 0.123 121.403 121.223 0.095 0.000 2.217 1143 L HA -0.103 4.237 4.340 0.001 0.000 0.211 1143 L C 2.105 179.038 176.870 0.106 0.000 1.107 1143 L CA 1.151 56.051 54.840 0.101 0.000 0.783 1143 L CB -0.253 41.865 42.059 0.098 0.000 0.919 1143 L HN 0.265 nan 8.230 nan 0.000 0.442 1144 E N 0.119 120.376 120.200 0.094 0.000 2.072 1144 E HA -0.141 4.210 4.350 0.001 0.000 0.191 1144 E C 2.267 178.935 176.600 0.114 0.000 0.985 1144 E CA 0.975 57.432 56.400 0.096 0.000 0.801 1144 E CB -0.269 29.476 29.700 0.075 0.000 0.750 1144 E HN 0.522 nan 8.360 nan 0.000 0.452 1145 G N 1.732 110.595 108.800 0.106 0.000 2.446 1145 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 1145 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 1145 G C 1.563 176.556 174.900 0.156 0.000 1.168 1145 G CA 0.790 45.957 45.100 0.112 0.000 0.771 1145 G HN 0.145 nan 8.290 nan 0.000 0.551 1146 L N 1.109 122.441 121.223 0.181 0.000 1.990 1146 L HA -0.111 4.230 4.340 0.001 0.000 0.213 1146 L C 2.252 179.322 176.870 0.333 0.000 1.072 1146 L CA 2.473 57.470 54.840 0.261 0.000 0.755 1146 L CB -0.597 41.596 42.059 0.225 0.000 0.889 1146 L HN 0.151 nan 8.230 nan 0.000 0.432 1147 D N -1.273 119.309 120.400 0.304 0.000 2.149 1147 D HA -0.168 4.472 4.640 0.001 0.000 0.198 1147 D C 2.018 178.480 176.300 0.270 0.000 0.990 1147 D CA 1.860 56.071 54.000 0.351 0.000 0.839 1147 D CB -0.271 40.689 40.800 0.265 0.000 0.948 1147 D HN 0.422 nan 8.370 nan 0.000 0.460 1148 T N 0.163 114.833 114.554 0.193 0.000 2.668 1148 T HA -0.076 4.275 4.350 0.001 0.000 0.262 1148 T C 2.053 176.829 174.700 0.128 0.000 1.045 1148 T CA 1.587 63.768 62.100 0.135 0.000 1.152 1148 T CB -0.783 68.145 68.868 0.101 0.000 0.864 1148 T HN 0.254 nan 8.240 nan 0.000 0.419 1149 G N 0.448 109.338 108.800 0.150 0.000 2.469 1149 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 1149 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 1149 G C 1.464 176.454 174.900 0.149 0.000 1.136 1149 G CA 0.691 45.869 45.100 0.130 0.000 0.759 1149 G HN 0.609 nan 8.290 nan 0.000 0.562 1150 W N 1.389 122.701 121.300 0.020 0.000 2.358 1150 W HA -0.086 4.575 4.660 0.001 0.000 0.303 1150 W C 1.575 178.042 176.519 -0.087 0.000 1.208 1150 W CA 1.480 58.779 57.345 -0.077 0.000 1.274 1150 W CB 0.022 29.237 29.460 -0.409 0.000 1.138 1150 W HN 0.208 nan 8.180 nan 0.000 0.515 1151 D N 0.426 120.791 120.400 -0.058 0.000 2.123 1151 D HA -0.095 4.545 4.640 0.001 0.000 0.200 1151 D C 2.381 178.602 176.300 -0.132 0.000 0.976 1151 D CA 1.729 55.650 54.000 -0.130 0.000 0.831 1151 D CB -0.718 40.092 40.800 0.017 0.000 0.974 1151 D HN 0.149 nan 8.370 nan 0.000 0.469 1152 A N 1.089 123.871 122.820 -0.064 0.000 1.908 1152 A HA -0.171 4.149 4.320 0.001 0.000 0.218 1152 A C 2.186 179.717 177.584 -0.088 0.000 1.181 1152 A CA 1.148 53.154 52.037 -0.051 0.000 0.627 1152 A CB -0.798 18.192 19.000 -0.017 0.000 0.818 1152 A HN 0.252 nan 8.150 nan 0.000 0.445 1153 L N 0.183 121.319 121.223 -0.145 0.000 2.042 1153 L HA -0.067 4.274 4.340 0.001 0.000 0.210 1153 L C 2.393 179.161 176.870 -0.170 0.000 1.076 1153 L CA 2.470 57.203 54.840 -0.177 0.000 0.749 1153 L CB -1.125 40.769 42.059 -0.275 0.000 0.893 1153 L HN 0.307 nan 8.230 nan 0.000 0.432 1154 G N -0.783 107.832 108.800 -0.309 0.000 2.446 1154 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 1154 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 1154 G C 1.755 176.642 174.900 -0.021 0.000 1.168 1154 G CA 0.898 45.855 45.100 -0.237 0.000 0.771 1154 G HN 0.416 nan 8.290 nan 0.000 0.551 1155 R N -0.521 119.956 120.500 -0.037 0.000 2.075 1155 R HA 0.090 4.431 4.340 0.001 0.000 0.232 1155 R C 2.803 179.129 176.300 0.045 0.000 1.126 1155 R CA 1.275 57.383 56.100 0.013 0.000 0.963 1155 R CB -0.349 29.944 30.300 -0.012 0.000 0.858 1155 R HN 0.360 nan 8.270 nan 0.000 0.435 1156 M N -1.006 118.612 119.600 0.030 0.000 2.108 1156 M HA -0.232 4.249 4.480 0.001 0.000 0.261 1156 M C 2.069 178.421 176.300 0.087 0.000 1.066 1156 M CA 1.712 57.032 55.300 0.032 0.000 1.107 1156 M CB -0.419 32.187 32.600 0.010 0.000 1.356 1156 M HN 0.293 nan 8.290 nan 0.000 0.406 1157 W N 1.751 123.046 121.300 -0.008 0.000 2.354 1157 W HA -0.193 4.468 4.660 0.001 0.000 0.315 1157 W C 2.273 178.895 176.519 0.172 0.000 1.206 1157 W CA 1.537 58.935 57.345 0.087 0.000 1.290 1157 W CB -0.066 29.350 29.460 -0.073 0.000 1.152 1157 W HN 0.102 nan 8.180 nan 0.000 0.489 1158 E N -0.199 120.232 120.200 0.385 0.000 2.070 1158 E HA -0.266 4.085 4.350 0.001 0.000 0.197 1158 E C 2.238 178.837 176.600 -0.002 0.000 1.004 1158 E CA 1.758 58.296 56.400 0.230 0.000 0.805 1158 E CB -1.172 28.660 29.700 0.220 0.000 0.744 1158 E HN 0.316 nan 8.360 nan 0.000 0.451 1159 S N 0.505 116.205 115.700 0.001 0.000 2.368 1159 S HA -0.193 4.278 4.470 0.001 0.000 0.225 1159 S C 2.044 176.591 174.600 -0.089 0.000 1.030 1159 S CA 1.573 59.767 58.200 -0.010 0.000 0.999 1159 S CB 0.006 63.199 63.200 -0.011 0.000 0.844 1159 S HN 0.054 nan 8.310 nan 0.000 0.459 1160 R N 1.309 121.686 120.500 -0.205 0.000 2.081 1160 R HA 0.066 4.407 4.340 0.001 0.000 0.235 1160 R C 2.561 178.476 176.300 -0.641 0.000 1.131 1160 R CA 2.115 57.974 56.100 -0.401 0.000 0.960 1160 R CB -1.367 28.671 30.300 -0.436 0.000 0.856 1160 R HN 0.420 nan 8.270 nan 0.000 0.436 1161 S N -0.534 114.728 115.700 -0.729 0.000 2.368 1161 S HA -0.229 4.241 4.470 0.001 0.000 0.225 1161 S C 1.915 176.340 174.600 -0.292 0.000 1.030 1161 S CA 1.617 59.416 58.200 -0.668 0.000 0.999 1161 S CB -0.578 62.100 63.200 -0.871 0.000 0.844 1161 S HN 0.714 nan 8.310 nan 0.000 0.459 1162 H N 0.704 119.617 119.070 -0.263 0.000 2.319 1162 H HA -0.032 4.525 4.556 0.001 0.000 0.299 1162 H C 2.074 177.320 175.328 -0.137 0.000 1.092 1162 H CA 2.530 58.490 56.048 -0.145 0.000 1.302 1162 H CB -0.906 28.794 29.762 -0.104 0.000 1.373 1162 H HN 0.367 nan 8.280 nan 0.000 0.497 1163 T N 0.865 115.220 114.554 -0.331 0.000 2.777 1163 T HA -0.053 4.298 4.350 0.001 0.000 0.266 1163 T C 2.284 176.839 174.700 -0.242 0.000 1.040 1163 T CA 1.285 63.178 62.100 -0.346 0.000 1.141 1163 T CB -0.252 68.469 68.868 -0.244 0.000 0.868 1163 T HN 0.236 nan 8.240 nan 0.000 0.444 1164 L N 0.768 121.843 121.223 -0.246 0.000 2.093 1164 L HA -0.046 4.295 4.340 0.001 0.000 0.208 1164 L C 3.040 179.846 176.870 -0.107 0.000 1.085 1164 L CA 0.984 55.720 54.840 -0.174 0.000 0.755 1164 L CB -0.691 41.225 42.059 -0.237 0.000 0.904 1164 L HN 0.237 nan 8.230 nan 0.000 0.435 1165 A N -0.173 122.575 122.820 -0.120 0.000 1.883 1165 A HA -0.274 4.047 4.320 0.001 0.000 0.217 1165 A C 2.228 179.788 177.584 -0.039 0.000 1.186 1165 A CA 1.713 53.715 52.037 -0.058 0.000 0.624 1165 A CB -0.522 18.456 19.000 -0.036 0.000 0.822 1165 A HN 0.472 nan 8.150 nan 0.000 0.444 1166 Q N -1.191 118.556 119.800 -0.088 0.000 2.124 1166 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 1166 Q C 2.291 178.347 176.000 0.093 0.000 0.977 1166 Q CA 1.581 57.369 55.803 -0.025 0.000 0.850 1166 Q CB -0.451 28.218 28.738 -0.116 0.000 0.901 1166 Q HN 0.768 nan 8.270 nan 0.000 0.429 1167 C N 0.124 119.472 119.300 0.079 0.000 2.440 1167 C HA -0.095 4.366 4.460 0.001 0.000 0.278 1167 C C 2.560 177.604 174.990 0.090 0.000 1.295 1167 C CA 0.276 59.384 59.018 0.149 0.000 1.738 1167 C CB -0.883 26.919 27.740 0.103 0.000 1.987 1167 C HN 0.513 nan 8.230 nan 0.000 0.492 1168 L N 1.991 123.238 121.223 0.039 0.000 2.017 1168 L HA 0.067 4.407 4.340 0.001 0.000 0.208 1168 L C 2.396 179.282 176.870 0.026 0.000 1.073 1168 L CA 2.531 57.383 54.840 0.019 0.000 0.745 1168 L CB -1.390 40.674 42.059 0.008 0.000 0.894 1168 L HN 0.302 nan 8.230 nan 0.000 0.432 1169 G N -1.038 107.790 108.800 0.048 0.000 2.440 1169 G HA2 -0.366 3.594 3.960 0.001 0.000 0.218 1169 G HA3 -0.366 3.594 3.960 0.001 0.000 0.218 1169 G C 1.569 176.523 174.900 0.089 0.000 1.154 1169 G CA 0.966 46.101 45.100 0.059 0.000 0.767 1169 G HN 0.493 nan 8.290 nan 0.000 0.552 1170 F N 1.167 121.080 119.950 -0.062 0.000 2.146 1170 F HA -0.025 4.502 4.527 0.001 0.000 0.298 1170 F C 2.820 178.573 175.800 -0.079 0.000 1.096 1170 F CA 1.650 59.574 58.000 -0.127 0.000 1.275 1170 F CB -0.100 38.594 39.000 -0.510 0.000 1.008 1170 F HN 0.058 nan 8.300 nan 0.000 0.480 1171 Q N 0.884 120.550 119.800 -0.224 0.000 2.050 1171 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 1171 Q C 2.181 178.033 176.000 -0.248 0.000 0.980 1171 Q CA 2.021 57.647 55.803 -0.295 0.000 0.840 1171 Q CB -0.651 28.020 28.738 -0.113 0.000 0.898 1171 Q HN 0.600 nan 8.270 nan 0.000 0.424 1172 E N -0.101 120.024 120.200 -0.125 0.000 2.038 1172 E HA -0.192 4.159 4.350 0.001 0.000 0.195 1172 E C 1.797 178.329 176.600 -0.113 0.000 1.000 1172 E CA 1.124 57.471 56.400 -0.089 0.000 0.803 1172 E CB -0.336 29.349 29.700 -0.025 0.000 0.750 1172 E HN 0.271 nan 8.360 nan 0.000 0.448 1173 F N 2.093 121.909 119.950 -0.225 0.000 2.095 1173 F HA -0.286 4.242 4.527 0.001 0.000 0.298 1173 F C 2.486 178.107 175.800 -0.297 0.000 1.104 1173 F CA 1.934 59.802 58.000 -0.221 0.000 1.232 1173 F CB -0.265 38.622 39.000 -0.189 0.000 0.987 1173 F HN -0.071 nan 8.300 nan 0.000 0.475 1174 Q N 0.894 120.323 119.800 -0.618 0.000 2.096 1174 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 1174 Q C 2.323 178.023 176.000 -0.500 0.000 0.982 1174 Q CA 2.274 57.652 55.803 -0.707 0.000 0.850 1174 Q CB -0.375 27.906 28.738 -0.762 0.000 0.901 1174 Q HN 0.554 nan 8.270 nan 0.000 0.422 1175 K N -0.432 119.747 120.400 -0.368 0.000 2.057 1175 K HA -0.155 4.165 4.320 0.001 0.000 0.206 1175 K C 1.207 177.653 176.600 -0.257 0.000 1.050 1175 K CA 1.659 57.793 56.287 -0.255 0.000 0.935 1175 K CB -0.020 32.371 32.500 -0.182 0.000 0.715 1175 K HN 0.210 nan 8.250 nan 0.000 0.439 1176 D N 0.360 120.587 120.400 -0.287 0.000 2.144 1176 D HA -0.099 4.541 4.640 0.001 0.000 0.200 1176 D C 1.740 177.848 176.300 -0.321 0.000 0.978 1176 D CA 1.222 55.071 54.000 -0.250 0.000 0.833 1176 D CB -0.172 40.511 40.800 -0.194 0.000 0.961 1176 D HN 0.354 nan 8.370 nan 0.000 0.470 1177 A N 0.930 123.426 122.820 -0.541 0.000 1.930 1177 A HA -0.173 4.147 4.320 0.001 0.000 0.217 1177 A C 2.040 179.435 177.584 -0.314 0.000 1.175 1177 A CA 1.236 52.946 52.037 -0.545 0.000 0.627 1177 A CB -0.284 18.127 19.000 -0.981 0.000 0.815 1177 A HN 0.119 nan 8.150 nan 0.000 0.443 1178 K N -0.736 119.493 120.400 -0.285 0.000 2.155 1178 K HA -0.142 4.178 4.320 0.001 0.000 0.203 1178 K C 2.339 178.858 176.600 -0.135 0.000 1.052 1178 K CA 1.325 57.503 56.287 -0.180 0.000 0.948 1178 K CB -0.104 32.297 32.500 -0.165 0.000 0.728 1178 K HN 0.703 nan 8.250 nan 0.000 0.448 1179 Q N 0.797 120.510 119.800 -0.145 0.000 2.046 1179 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 1179 Q C 2.021 177.966 176.000 -0.091 0.000 0.975 1179 Q CA 1.550 57.289 55.803 -0.107 0.000 0.836 1179 Q CB -0.113 28.560 28.738 -0.108 0.000 0.896 1179 Q HN 0.295 nan 8.270 nan 0.000 0.428 1180 A N 0.686 123.440 122.820 -0.111 0.000 1.933 1180 A HA -0.223 4.098 4.320 0.001 0.000 0.218 1180 A C 1.785 179.335 177.584 -0.056 0.000 1.175 1180 A CA 1.662 53.647 52.037 -0.087 0.000 0.628 1180 A CB -0.532 18.404 19.000 -0.107 0.000 0.814 1180 A HN 0.563 nan 8.150 nan 0.000 0.444 1181 E N -0.373 119.787 120.200 -0.066 0.000 2.110 1181 E HA -0.094 4.256 4.350 0.001 0.000 0.193 1181 E C 2.295 178.886 176.600 -0.016 0.000 0.988 1181 E CA 0.940 57.318 56.400 -0.035 0.000 0.804 1181 E CB -0.245 29.427 29.700 -0.048 0.000 0.745 1181 E HN 0.639 nan 8.360 nan 0.000 0.458 1182 A N 0.998 123.801 122.820 -0.029 0.000 1.873 1182 A HA -0.163 4.158 4.320 0.001 0.000 0.215 1182 A C 2.159 179.747 177.584 0.006 0.000 1.186 1182 A CA 1.005 53.032 52.037 -0.015 0.000 0.616 1182 A CB -0.578 18.404 19.000 -0.030 0.000 0.823 1182 A HN 0.145 nan 8.150 nan 0.000 0.442 1183 I N -0.208 120.360 120.570 -0.004 0.000 2.151 1183 I HA -0.305 3.866 4.170 0.001 0.000 0.243 1183 I C 2.406 178.553 176.117 0.050 0.000 1.080 1183 I CA 1.377 62.684 61.300 0.012 0.000 1.339 1183 I CB -0.338 37.653 38.000 -0.015 0.000 1.039 1183 I HN 0.308 nan 8.210 nan 0.000 0.409 1184 L N -0.364 120.886 121.223 0.046 0.000 2.083 1184 L HA -0.202 4.138 4.340 0.001 0.000 0.209 1184 L C 2.643 179.571 176.870 0.096 0.000 1.083 1184 L CA 1.145 56.031 54.840 0.077 0.000 0.752 1184 L CB -0.496 41.601 42.059 0.064 0.000 0.899 1184 L HN 0.180 nan 8.230 nan 0.000 0.433 1185 S N -0.374 115.371 115.700 0.075 0.000 2.368 1185 S HA -0.123 4.348 4.470 0.001 0.000 0.224 1185 S C 1.765 176.444 174.600 0.132 0.000 1.029 1185 S CA 0.961 59.213 58.200 0.086 0.000 0.988 1185 S CB -0.258 62.973 63.200 0.051 0.000 0.838 1185 S HN 0.432 nan 8.310 nan 0.000 0.462 1186 N N 1.356 120.132 118.700 0.127 0.000 2.084 1186 N HA -0.091 4.650 4.740 0.001 0.000 0.190 1186 N C 1.885 177.566 175.510 0.284 0.000 1.030 1186 N CA 1.043 54.202 53.050 0.182 0.000 0.849 1186 N CB -0.289 38.280 38.487 0.136 0.000 1.012 1186 N HN 0.532 nan 8.380 nan 0.000 0.423 1187 Q N 0.863 120.832 119.800 0.282 0.000 2.061 1187 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 1187 Q C 1.813 177.984 176.000 0.284 0.000 0.984 1187 Q CA 1.275 57.332 55.803 0.424 0.000 0.846 1187 Q CB -0.144 28.782 28.738 0.313 0.000 0.902 1187 Q HN 0.423 nan 8.270 nan 0.000 0.421 1188 E N -0.113 120.206 120.200 0.199 0.000 2.097 1188 E HA -0.245 4.105 4.350 0.001 0.000 0.196 1188 E C 1.702 178.371 176.600 0.115 0.000 1.000 1188 E CA 1.363 57.846 56.400 0.138 0.000 0.804 1188 E CB -0.191 29.581 29.700 0.119 0.000 0.740 1188 E HN 0.356 nan 8.360 nan 0.000 0.454 1189 Y N 1.167 121.497 120.300 0.050 0.000 2.128 1189 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 1189 Y C 2.355 178.247 175.900 -0.013 0.000 1.154 1189 Y CA 1.990 60.104 58.100 0.023 0.000 1.149 1189 Y CB -0.524 37.952 38.460 0.027 0.000 0.976 1189 Y HN -0.057 nan 8.280 nan 0.000 0.505 1190 T N 1.123 115.610 114.554 -0.112 0.000 2.708 1190 T HA -0.157 4.194 4.350 0.001 0.000 0.266 1190 T C 1.909 176.399 174.700 -0.349 0.000 1.037 1190 T CA 1.803 63.684 62.100 -0.365 0.000 1.146 1190 T CB -0.519 67.916 68.868 -0.721 0.000 0.865 1190 T HN 0.316 nan 8.240 nan 0.000 0.435 1191 L N 0.799 121.901 121.223 -0.203 0.000 2.456 1191 L HA 0.063 4.403 4.340 0.001 0.000 0.224 1191 L C 2.811 179.626 176.870 -0.091 0.000 1.148 1191 L CA 0.400 55.193 54.840 -0.080 0.000 0.825 1191 L CB -0.565 41.528 42.059 0.057 0.000 0.937 1191 L HN 0.222 nan 8.230 nan 0.000 0.450 1192 A N -0.965 121.778 122.820 -0.127 0.000 1.969 1192 A HA -0.152 4.169 4.320 0.001 0.000 0.218 1192 A C 0.769 178.321 177.584 -0.053 0.000 1.169 1192 A CA 1.129 53.110 52.037 -0.093 0.000 0.635 1192 A CB -0.348 18.583 19.000 -0.115 0.000 0.810 1192 A HN 0.511 nan 8.150 nan 0.000 0.445 1193 H N -2.091 116.836 119.070 -0.239 0.000 2.954 1193 H HA 0.648 5.205 4.556 0.001 0.000 0.361 1193 H C -1.523 173.686 175.328 -0.198 0.000 1.122 1193 H CA -0.743 55.187 56.048 -0.197 0.000 1.217 1193 H CB 0.929 30.573 29.762 -0.196 0.000 1.776 1193 H HN 0.081 nan 8.280 nan 0.000 0.533 1194 L N 3.865 124.627 121.223 -0.768 0.000 2.341 1194 L HA 0.388 4.728 4.340 0.001 0.000 0.278 1194 L C -0.259 176.225 176.870 -0.644 0.000 1.005 1194 L CA -0.999 53.502 54.840 -0.566 0.000 0.818 1194 L CB 1.775 43.585 42.059 -0.414 0.000 1.259 1194 L HN 0.577 nan 8.230 nan 0.000 0.418 1195 E N 3.607 123.599 120.200 -0.346 0.000 2.229 1195 E HA 0.303 4.653 4.350 0.001 0.000 0.283 1195 E C -2.219 174.299 176.600 -0.137 0.000 1.030 1195 E CA -1.660 54.633 56.400 -0.179 0.000 0.836 1195 E CB 1.118 30.789 29.700 -0.048 0.000 1.068 1195 E HN 0.294 nan 8.360 nan 0.000 0.401 1196 P HA 0.197 nan 4.420 nan 0.000 0.276 1196 P C -2.424 174.847 177.300 -0.048 0.000 1.235 1196 P CA -1.088 61.965 63.100 -0.077 0.000 0.772 1196 P CB -0.065 31.601 31.700 -0.057 0.000 0.871 1197 P HA -0.007 nan 4.420 nan 0.000 0.262 1197 P C 0.263 177.552 177.300 -0.019 0.000 1.199 1197 P CA 0.371 63.453 63.100 -0.029 0.000 0.763 1197 P CB 0.440 32.122 31.700 -0.030 0.000 0.790 1198 D N 1.700 122.093 120.400 -0.012 0.000 2.289 1198 D HA -0.037 4.604 4.640 0.001 0.000 0.207 1198 D C 0.265 176.562 176.300 -0.006 0.000 0.966 1198 D CA 0.677 54.673 54.000 -0.007 0.000 0.868 1198 D CB 0.396 41.195 40.800 -0.002 0.000 0.943 1198 D HN 0.367 nan 8.370 nan 0.000 0.514 1199 S N -2.332 113.364 115.700 -0.006 0.000 2.703 1199 S HA 0.213 4.684 4.470 0.001 0.000 0.273 1199 S C 0.616 175.214 174.600 -0.005 0.000 1.178 1199 S CA -0.804 57.394 58.200 -0.005 0.000 0.838 1199 S CB 0.126 63.325 63.200 -0.002 0.000 1.178 1199 S HN -0.024 nan 8.310 nan 0.000 0.494 1200 L N 0.898 122.119 121.223 -0.003 0.000 2.093 1200 L HA -0.052 4.289 4.340 0.001 0.000 0.208 1200 L C 2.488 179.359 176.870 0.001 0.000 1.085 1200 L CA 1.704 56.543 54.840 -0.002 0.000 0.755 1200 L CB -0.664 41.395 42.059 -0.001 0.000 0.904 1200 L HN 0.746 nan 8.230 nan 0.000 0.435 1201 E N 0.141 120.342 120.200 0.002 0.000 2.077 1201 E HA -0.196 4.154 4.350 0.001 0.000 0.193 1201 E C 2.204 178.808 176.600 0.006 0.000 0.989 1201 E CA 1.415 57.818 56.400 0.005 0.000 0.800 1201 E CB -0.317 29.387 29.700 0.006 0.000 0.746 1201 E HN 0.459 nan 8.360 nan 0.000 0.452 1202 A N 0.928 123.750 122.820 0.003 0.000 1.898 1202 A HA -0.017 4.304 4.320 0.001 0.000 0.216 1202 A C 2.367 179.950 177.584 -0.002 0.000 1.181 1202 A CA 1.691 53.730 52.037 0.002 0.000 0.620 1202 A CB -0.855 18.144 19.000 -0.001 0.000 0.819 1202 A HN 0.279 nan 8.150 nan 0.000 0.442 1203 A N -0.009 122.807 122.820 -0.006 0.000 1.883 1203 A HA -0.237 4.084 4.320 0.001 0.000 0.217 1203 A C 2.066 179.650 177.584 -0.000 0.000 1.186 1203 A CA 1.975 54.006 52.037 -0.011 0.000 0.624 1203 A CB -0.628 18.365 19.000 -0.012 0.000 0.822 1203 A HN 0.707 nan 8.150 nan 0.000 0.444 1204 E N -0.136 120.068 120.200 0.006 0.000 2.077 1204 E HA -0.115 4.236 4.350 0.001 0.000 0.193 1204 E C 2.111 178.725 176.600 0.024 0.000 0.989 1204 E CA 1.140 57.549 56.400 0.015 0.000 0.800 1204 E CB -0.305 29.403 29.700 0.014 0.000 0.746 1204 E HN 0.510 nan 8.360 nan 0.000 0.452 1205 A N 1.012 123.845 122.820 0.022 0.000 1.877 1205 A HA -0.090 4.230 4.320 0.001 0.000 0.216 1205 A C 2.454 180.063 177.584 0.041 0.000 1.186 1205 A CA 1.818 53.873 52.037 0.031 0.000 0.620 1205 A CB -1.393 17.622 19.000 0.025 0.000 0.822 1205 A HN 0.472 nan 8.150 nan 0.000 0.443 1206 G N 0.160 108.975 108.800 0.026 0.000 2.480 1206 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 1206 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 1206 G C 1.549 176.488 174.900 0.065 0.000 1.200 1206 G CA 1.222 46.336 45.100 0.024 0.000 0.782 1206 G HN 0.465 nan 8.290 nan 0.000 0.554 1207 I N 0.406 121.006 120.570 0.049 0.000 2.118 1207 I HA -0.231 3.940 4.170 0.001 0.000 0.241 1207 I C 2.858 179.060 176.117 0.141 0.000 1.070 1207 I CA 1.659 63.012 61.300 0.088 0.000 1.327 1207 I CB -0.209 37.821 38.000 0.050 0.000 1.034 1207 I HN 0.110 nan 8.210 nan 0.000 0.405 1208 R N 1.672 122.230 120.500 0.096 0.000 2.073 1208 R HA -0.209 4.131 4.340 0.001 0.000 0.234 1208 R C 2.166 178.531 176.300 0.109 0.000 1.134 1208 R CA 1.861 58.013 56.100 0.088 0.000 0.952 1208 R CB -0.547 29.788 30.300 0.058 0.000 0.850 1208 R HN 0.265 nan 8.270 nan 0.000 0.433 1209 K N -1.165 119.306 120.400 0.118 0.000 2.057 1209 K HA -0.170 4.151 4.320 0.001 0.000 0.207 1209 K C 1.942 178.660 176.600 0.197 0.000 1.049 1209 K CA 1.613 57.978 56.287 0.131 0.000 0.931 1209 K CB -0.360 32.208 32.500 0.113 0.000 0.714 1209 K HN 0.230 nan 8.250 nan 0.000 0.440 1210 F N 2.179 122.172 119.950 0.071 0.000 2.186 1210 F HA -0.084 4.444 4.527 0.001 0.000 0.299 1210 F C 1.887 177.794 175.800 0.178 0.000 1.090 1210 F CA 1.452 59.523 58.000 0.119 0.000 1.307 1210 F CB 0.034 39.059 39.000 0.042 0.000 1.019 1210 F HN 0.141 nan 8.300 nan 0.000 0.489 1211 E N -0.064 120.233 120.200 0.161 0.000 2.051 1211 E HA -0.229 4.122 4.350 0.001 0.000 0.192 1211 E C 1.854 178.440 176.600 -0.023 0.000 0.991 1211 E CA 1.474 57.904 56.400 0.049 0.000 0.799 1211 E CB -0.204 29.544 29.700 0.078 0.000 0.748 1211 E HN 0.387 nan 8.360 nan 0.000 0.449 1212 D N 0.120 120.533 120.400 0.022 0.000 2.144 1212 D HA -0.169 4.472 4.640 0.001 0.000 0.199 1212 D C 1.678 177.956 176.300 -0.036 0.000 0.984 1212 D CA 0.695 54.695 54.000 0.001 0.000 0.834 1212 D CB -0.283 40.539 40.800 0.037 0.000 0.955 1212 D HN 0.123 nan 8.370 nan 0.000 0.465 1213 F N 1.524 121.374 119.950 -0.167 0.000 2.102 1213 F HA -0.134 4.394 4.527 0.001 0.000 0.298 1213 F C 2.140 177.767 175.800 -0.287 0.000 1.105 1213 F CA 1.107 58.972 58.000 -0.224 0.000 1.239 1213 F CB -0.390 38.422 39.000 -0.313 0.000 0.991 1213 F HN -0.132 nan 8.300 nan 0.000 0.474 1214 L N 0.017 120.960 121.223 -0.467 0.000 2.083 1214 L HA -0.158 4.183 4.340 0.001 0.000 0.209 1214 L C 2.783 179.457 176.870 -0.326 0.000 1.083 1214 L CA 1.322 55.890 54.840 -0.455 0.000 0.752 1214 L CB -1.575 40.311 42.059 -0.288 0.000 0.899 1214 L HN 0.386 nan 8.230 nan 0.000 0.433 1215 G N -0.341 108.324 108.800 -0.225 0.000 2.422 1215 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 1215 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 1215 G C 1.802 176.593 174.900 -0.181 0.000 1.146 1215 G CA 1.024 46.031 45.100 -0.154 0.000 0.769 1215 G HN 0.512 nan 8.290 nan 0.000 0.547 1216 S N 0.031 115.585 115.700 -0.243 0.000 2.406 1216 S HA 0.015 4.486 4.470 0.001 0.000 0.228 1216 S C 2.386 176.818 174.600 -0.279 0.000 1.020 1216 S CA 1.194 59.256 58.200 -0.229 0.000 0.965 1216 S CB -0.313 62.757 63.200 -0.216 0.000 0.798 1216 S HN 0.319 nan 8.310 nan 0.000 0.488 1217 M N 0.900 120.241 119.600 -0.432 0.000 2.086 1217 M HA -0.089 4.392 4.480 0.001 0.000 0.261 1217 M C 2.520 178.717 176.300 -0.171 0.000 1.067 1217 M CA 2.036 57.130 55.300 -0.344 0.000 1.116 1217 M CB -0.470 31.884 32.600 -0.411 0.000 1.348 1217 M HN 0.347 nan 8.290 nan 0.000 0.407 1218 E N 0.756 120.861 120.200 -0.160 0.000 2.110 1218 E HA -0.150 4.201 4.350 0.001 0.000 0.193 1218 E C 1.583 178.137 176.600 -0.077 0.000 0.988 1218 E CA 1.297 57.642 56.400 -0.091 0.000 0.804 1218 E CB -0.078 29.571 29.700 -0.084 0.000 0.745 1218 E HN 0.388 nan 8.360 nan 0.000 0.458 1219 N N 0.551 119.194 118.700 -0.095 0.000 2.142 1219 N HA -0.096 4.645 4.740 0.001 0.000 0.186 1219 N C 1.022 176.490 175.510 -0.070 0.000 1.023 1219 N CA 1.014 54.020 53.050 -0.075 0.000 0.852 1219 N CB -0.359 38.083 38.487 -0.076 0.000 0.998 1219 N HN 0.214 nan 8.380 nan 0.000 0.424 1220 N N 1.132 119.782 118.700 -0.083 0.000 2.461 1220 N HA -0.025 4.716 4.740 0.001 0.000 0.188 1220 N C 1.561 177.028 175.510 -0.073 0.000 1.134 1220 N CA -0.032 52.974 53.050 -0.074 0.000 0.878 1220 N CB 0.117 38.558 38.487 -0.077 0.000 0.972 1220 N HN 0.342 nan 8.380 nan 0.000 0.456 1221 R N 1.362 121.824 120.500 -0.062 0.000 2.113 1221 R HA -0.189 4.152 4.340 0.001 0.000 0.244 1221 R C 0.632 176.871 176.300 -0.102 0.000 1.142 1221 R CA 1.950 58.014 56.100 -0.060 0.000 0.953 1221 R CB 0.028 30.318 30.300 -0.017 0.000 0.860 1221 R HN 0.069 nan 8.270 nan 0.000 0.438 1222 D N -0.194 120.162 120.400 -0.073 0.000 2.144 1222 D HA -0.110 4.531 4.640 0.001 0.000 0.199 1222 D C 1.737 177.989 176.300 -0.080 0.000 0.984 1222 D CA 1.234 55.192 54.000 -0.070 0.000 0.834 1222 D CB -0.024 40.747 40.800 -0.049 0.000 0.955 1222 D HN 0.260 nan 8.370 nan 0.000 0.465 1223 K N 0.023 120.375 120.400 -0.080 0.000 2.211 1223 K HA -0.038 4.283 4.320 0.001 0.000 0.203 1223 K C 1.854 178.393 176.600 -0.102 0.000 1.050 1223 K CA 0.421 56.658 56.287 -0.082 0.000 0.945 1223 K CB 0.193 32.649 32.500 -0.073 0.000 0.732 1223 K HN 0.043 nan 8.250 nan 0.000 0.451 1224 V N 1.166 121.002 119.914 -0.130 0.000 2.379 1224 V HA -0.137 3.983 4.120 0.001 0.000 0.243 1224 V C 2.000 177.979 176.094 -0.192 0.000 1.035 1224 V CA 1.245 63.444 62.300 -0.168 0.000 1.035 1224 V CB -0.195 31.490 31.823 -0.229 0.000 0.673 1224 V HN 0.246 nan 8.190 nan 0.000 0.457 1225 L N -0.121 120.972 121.223 -0.217 0.000 2.291 1225 L HA -0.081 4.260 4.340 0.001 0.000 0.214 1225 L C 2.661 179.487 176.870 -0.073 0.000 1.120 1225 L CA 1.176 55.918 54.840 -0.164 0.000 0.799 1225 L CB -0.554 41.412 42.059 -0.155 0.000 0.925 1225 L HN 0.388 nan 8.230 nan 0.000 0.446 1226 S N 0.909 116.568 115.700 -0.067 0.000 2.369 1226 S HA -0.126 4.345 4.470 0.001 0.000 0.225 1226 S C -0.131 174.474 174.600 0.009 0.000 1.043 1226 S CA 2.059 60.240 58.200 -0.032 0.000 1.074 1226 S CB -1.005 62.168 63.200 -0.045 0.000 0.962 1226 S HN 0.248 nan 8.310 nan 0.000 0.433 1227 P HA -0.025 nan 4.420 nan 0.000 0.219 1227 P C 1.607 179.047 177.300 0.233 0.000 1.146 1227 P CA 0.915 64.068 63.100 0.087 0.000 0.808 1227 P CB -0.246 31.373 31.700 -0.135 0.000 0.779 1228 V N 1.344 121.323 119.914 0.108 0.000 2.343 1228 V HA -0.195 3.926 4.120 0.001 0.000 0.247 1228 V C 2.290 178.430 176.094 0.077 0.000 1.051 1228 V CA 2.285 64.646 62.300 0.101 0.000 1.036 1228 V CB -1.166 30.678 31.823 0.035 0.000 0.654 1228 V HN 0.080 nan 8.190 nan 0.000 0.451 1229 D N 0.067 120.498 120.400 0.052 0.000 2.149 1229 D HA -0.096 4.545 4.640 0.001 0.000 0.201 1229 D C 2.433 178.758 176.300 0.042 0.000 0.972 1229 D CA 1.671 55.691 54.000 0.035 0.000 0.835 1229 D CB -0.208 40.603 40.800 0.019 0.000 0.966 1229 D HN 0.592 nan 8.370 nan 0.000 0.476 1230 S N 0.210 115.957 115.700 0.079 0.000 2.387 1230 S HA -0.037 4.433 4.470 0.001 0.000 0.226 1230 S C 2.216 176.830 174.600 0.023 0.000 1.026 1230 S CA 1.238 59.486 58.200 0.081 0.000 0.972 1230 S CB -0.746 62.540 63.200 0.143 0.000 0.814 1230 S HN 0.211 nan 8.310 nan 0.000 0.477 1231 G N 2.727 111.547 108.800 0.033 0.000 2.511 1231 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 1231 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 1231 G C 1.497 176.281 174.900 -0.194 0.000 1.218 1231 G CA 0.946 45.848 45.100 -0.330 0.000 0.788 1231 G HN 0.525 nan 8.290 nan 0.000 0.560 1232 N N 0.629 119.287 118.700 -0.070 0.000 2.091 1232 N HA -0.135 4.606 4.740 0.001 0.000 0.193 1232 N C 2.006 177.489 175.510 -0.044 0.000 1.021 1232 N CA 1.381 54.404 53.050 -0.045 0.000 0.862 1232 N CB -0.317 38.164 38.487 -0.009 0.000 1.018 1232 N HN 0.475 nan 8.380 nan 0.000 0.429 1233 K N 1.001 121.381 120.400 -0.034 0.000 2.057 1233 K HA -0.043 4.278 4.320 0.001 0.000 0.207 1233 K C 2.121 178.701 176.600 -0.033 0.000 1.049 1233 K CA 0.668 56.943 56.287 -0.021 0.000 0.931 1233 K CB -0.087 32.410 32.500 -0.006 0.000 0.714 1233 K HN 0.099 nan 8.250 nan 0.000 0.440 1234 L N 0.644 121.829 121.223 -0.064 0.000 2.017 1234 L HA -0.194 4.146 4.340 0.001 0.000 0.208 1234 L C 2.440 179.276 176.870 -0.056 0.000 1.073 1234 L CA 0.964 55.767 54.840 -0.063 0.000 0.745 1234 L CB -0.436 41.551 42.059 -0.119 0.000 0.894 1234 L HN 0.028 nan 8.230 nan 0.000 0.432 1235 V N 0.174 120.038 119.914 -0.082 0.000 2.332 1235 V HA -0.327 3.794 4.120 0.001 0.000 0.248 1235 V C 2.739 178.814 176.094 -0.032 0.000 1.055 1235 V CA 1.866 64.132 62.300 -0.058 0.000 1.038 1235 V CB -0.914 30.872 31.823 -0.062 0.000 0.651 1235 V HN 0.509 nan 8.190 nan 0.000 0.450 1236 A N -0.364 122.441 122.820 -0.026 0.000 1.972 1236 A HA -0.218 4.103 4.320 0.001 0.000 0.219 1236 A C 2.034 179.616 177.584 -0.004 0.000 1.169 1236 A CA 1.690 53.720 52.037 -0.012 0.000 0.635 1236 A CB -0.399 18.596 19.000 -0.008 0.000 0.810 1236 A HN 0.671 nan 8.150 nan 0.000 0.446 1237 E N -1.281 118.917 120.200 -0.002 0.000 2.502 1237 E HA 0.271 4.622 4.350 0.001 0.000 0.194 1237 E C 0.962 177.573 176.600 0.018 0.000 1.062 1237 E CA 0.200 56.607 56.400 0.013 0.000 0.867 1237 E CB -0.130 29.581 29.700 0.020 0.000 0.888 1237 E HN 0.715 nan 8.360 nan 0.000 0.510 1238 G N 2.747 111.548 108.800 0.002 0.000 2.176 1238 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 1238 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 1238 G C 0.030 174.925 174.900 -0.007 0.000 1.024 1238 G CA 0.135 45.235 45.100 -0.001 0.000 0.755 1238 G HN 0.322 nan 8.290 nan 0.000 0.507 1239 N N 0.170 118.862 118.700 -0.012 0.000 2.353 1239 N HA 0.123 4.864 4.740 0.001 0.000 0.248 1239 N C 2.054 177.533 175.510 -0.050 0.000 1.240 1239 N CA 0.583 53.624 53.050 -0.016 0.000 0.862 1239 N CB 0.422 38.920 38.487 0.017 0.000 1.086 1239 N HN 0.783 nan 8.380 nan 0.000 0.453 1240 L N 2.835 123.994 121.223 -0.107 0.000 2.456 1240 L HA -0.001 4.339 4.340 0.001 0.000 0.224 1240 L C 0.909 177.563 176.870 -0.359 0.000 1.148 1240 L CA 1.273 55.968 54.840 -0.241 0.000 0.825 1240 L CB -0.582 41.270 42.059 -0.345 0.000 0.937 1240 L HN 0.502 nan 8.230 nan 0.000 0.450 1241 Y N -0.725 119.422 120.300 -0.254 0.000 2.457 1241 Y HA 0.232 4.782 4.550 0.001 0.000 0.263 1241 Y C 2.393 178.177 175.900 -0.193 0.000 1.164 1241 Y CA 0.289 58.174 58.100 -0.357 0.000 1.274 1241 Y CB -0.153 37.828 38.460 -0.799 0.000 1.097 1241 Y HN 0.169 nan 8.280 nan 0.000 0.523 1242 S N 0.449 116.137 115.700 -0.020 0.000 2.414 1242 S HA -0.314 4.157 4.470 0.001 0.000 0.241 1242 S C 1.459 176.054 174.600 -0.009 0.000 1.079 1242 S CA 2.059 60.243 58.200 -0.028 0.000 1.087 1242 S CB -0.297 62.878 63.200 -0.042 0.000 0.927 1242 S HN 0.551 nan 8.310 nan 0.000 0.456 1243 D N 0.740 121.133 120.400 -0.013 0.000 2.092 1243 D HA -0.078 4.563 4.640 0.001 0.000 0.193 1243 D C 2.032 178.363 176.300 0.053 0.000 0.994 1243 D CA 1.174 55.178 54.000 0.007 0.000 0.828 1243 D CB -0.257 40.536 40.800 -0.013 0.000 0.963 1243 D HN 0.443 nan 8.370 nan 0.000 0.450 1244 K N 0.070 120.525 120.400 0.091 0.000 2.057 1244 K HA -0.024 4.296 4.320 0.001 0.000 0.206 1244 K C 2.353 179.097 176.600 0.239 0.000 1.050 1244 K CA 0.580 56.978 56.287 0.184 0.000 0.935 1244 K CB -0.029 32.633 32.500 0.270 0.000 0.715 1244 K HN 0.176 nan 8.250 nan 0.000 0.439 1245 I N 1.445 122.123 120.570 0.181 0.000 2.179 1245 I HA -0.291 3.880 4.170 0.001 0.000 0.242 1245 I C 2.208 178.342 176.117 0.028 0.000 1.088 1245 I CA 1.380 62.691 61.300 0.019 0.000 1.357 1245 I CB -0.220 37.614 38.000 -0.278 0.000 1.051 1245 I HN 0.109 nan 8.210 nan 0.000 0.409 1246 K N 0.508 120.917 120.400 0.016 0.000 2.009 1246 K HA -0.270 4.051 4.320 0.001 0.000 0.210 1246 K C 2.134 178.775 176.600 0.069 0.000 1.049 1246 K CA 1.829 58.131 56.287 0.026 0.000 0.929 1246 K CB -0.302 32.207 32.500 0.015 0.000 0.714 1246 K HN 0.348 nan 8.250 nan 0.000 0.440 1247 E N 1.499 121.750 120.200 0.084 0.000 2.058 1247 E HA -0.239 4.111 4.350 0.001 0.000 0.194 1247 E C 1.825 178.495 176.600 0.117 0.000 0.997 1247 E CA 1.482 57.936 56.400 0.090 0.000 0.801 1247 E CB 0.123 29.875 29.700 0.087 0.000 0.746 1247 E HN 0.190 nan 8.360 nan 0.000 0.450 1248 K N 0.024 120.531 120.400 0.178 0.000 2.148 1248 K HA -0.073 4.248 4.320 0.001 0.000 0.204 1248 K C 2.190 178.911 176.600 0.202 0.000 1.050 1248 K CA 0.997 57.402 56.287 0.197 0.000 0.942 1248 K CB 0.112 32.779 32.500 0.280 0.000 0.724 1248 K HN 0.064 nan 8.250 nan 0.000 0.446 1249 V N 1.480 121.537 119.914 0.239 0.000 2.358 1249 V HA -0.257 3.864 4.120 0.001 0.000 0.246 1249 V C 2.476 178.637 176.094 0.112 0.000 1.047 1249 V CA 1.667 64.082 62.300 0.190 0.000 1.035 1249 V CB -0.406 31.500 31.823 0.139 0.000 0.658 1249 V HN 0.409 nan 8.190 nan 0.000 0.452 1250 Q N -0.237 119.618 119.800 0.092 0.000 2.020 1250 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 1250 Q C 2.328 178.370 176.000 0.070 0.000 0.982 1250 Q CA 1.839 57.684 55.803 0.070 0.000 0.838 1250 Q CB -0.164 28.609 28.738 0.058 0.000 0.899 1250 Q HN 0.591 nan 8.270 nan 0.000 0.423 1251 L N 0.480 121.746 121.223 0.071 0.000 2.042 1251 L HA -0.249 4.092 4.340 0.001 0.000 0.210 1251 L C 2.468 179.376 176.870 0.065 0.000 1.076 1251 L CA 1.085 55.962 54.840 0.063 0.000 0.749 1251 L CB -0.402 41.692 42.059 0.058 0.000 0.893 1251 L HN 0.339 nan 8.230 nan 0.000 0.432 1252 I N -0.459 120.151 120.570 0.066 0.000 2.113 1252 I HA -0.289 3.881 4.170 0.001 0.000 0.238 1252 I C 2.504 178.674 176.117 0.088 0.000 1.070 1252 I CA 1.392 62.727 61.300 0.059 0.000 1.332 1252 I CB -0.359 37.663 38.000 0.036 0.000 1.044 1252 I HN 0.282 nan 8.210 nan 0.000 0.402 1253 E N 0.842 121.095 120.200 0.087 0.000 2.086 1253 E HA -0.283 4.068 4.350 0.001 0.000 0.200 1253 E C 1.779 178.451 176.600 0.120 0.000 1.012 1253 E CA 1.830 58.297 56.400 0.111 0.000 0.812 1253 E CB -0.159 29.592 29.700 0.085 0.000 0.743 1253 E HN 0.481 nan 8.360 nan 0.000 0.453 1254 D N 0.006 120.458 120.400 0.086 0.000 2.097 1254 D HA -0.127 4.513 4.640 0.001 0.000 0.195 1254 D C 2.016 178.359 176.300 0.071 0.000 0.989 1254 D CA 1.020 55.061 54.000 0.068 0.000 0.827 1254 D CB -0.222 40.610 40.800 0.054 0.000 0.966 1254 D HN 0.124 nan 8.370 nan 0.000 0.456 1255 R N -0.443 120.108 120.500 0.084 0.000 2.075 1255 R HA -0.127 4.213 4.340 0.001 0.000 0.232 1255 R C 2.286 178.651 176.300 0.109 0.000 1.126 1255 R CA 1.068 57.219 56.100 0.084 0.000 0.963 1255 R CB -0.439 29.910 30.300 0.081 0.000 0.858 1255 R HN 0.300 nan 8.270 nan 0.000 0.435 1256 H N 1.148 120.235 119.070 0.028 0.000 2.352 1256 H HA -0.106 4.451 4.556 0.001 0.000 0.299 1256 H C 2.150 177.494 175.328 0.026 0.000 1.097 1256 H CA 2.049 58.111 56.048 0.023 0.000 1.311 1256 H CB -0.002 29.769 29.762 0.015 0.000 1.377 1256 H HN 0.031 nan 8.280 nan 0.000 0.504 1257 R N 0.095 120.570 120.500 -0.043 0.000 2.073 1257 R HA -0.138 4.203 4.340 0.001 0.000 0.234 1257 R C 1.846 178.102 176.300 -0.072 0.000 1.134 1257 R CA 1.768 57.809 56.100 -0.098 0.000 0.952 1257 R CB 0.031 30.326 30.300 -0.008 0.000 0.850 1257 R HN 0.130 nan 8.270 nan 0.000 0.433 1258 K N 0.735 121.126 120.400 -0.015 0.000 2.057 1258 K HA -0.053 4.268 4.320 0.001 0.000 0.207 1258 K C 1.853 178.458 176.600 0.009 0.000 1.049 1258 K CA 1.569 57.858 56.287 0.004 0.000 0.931 1258 K CB -0.387 32.129 32.500 0.025 0.000 0.714 1258 K HN 0.230 nan 8.250 nan 0.000 0.440 1259 N N 0.975 119.685 118.700 0.016 0.000 2.069 1259 N HA -0.139 4.602 4.740 0.001 0.000 0.191 1259 N C 1.337 176.864 175.510 0.029 0.000 1.031 1259 N CA 1.153 54.235 53.050 0.053 0.000 0.852 1259 N CB -0.503 38.035 38.487 0.085 0.000 1.018 1259 N HN 0.220 nan 8.380 nan 0.000 0.423 1260 N N 1.380 120.038 118.700 -0.071 0.000 2.069 1260 N HA -0.138 4.602 4.740 0.001 0.000 0.191 1260 N C 1.528 177.028 175.510 -0.018 0.000 1.031 1260 N CA 0.987 53.988 53.050 -0.082 0.000 0.852 1260 N CB -0.282 38.079 38.487 -0.210 0.000 1.018 1260 N HN 0.531 nan 8.380 nan 0.000 0.423 1261 E N 0.861 121.048 120.200 -0.022 0.000 2.051 1261 E HA -0.139 4.212 4.350 0.001 0.000 0.192 1261 E C 1.902 178.520 176.600 0.030 0.000 0.991 1261 E CA 0.826 57.228 56.400 0.002 0.000 0.799 1261 E CB -0.062 29.636 29.700 -0.004 0.000 0.748 1261 E HN 0.318 nan 8.360 nan 0.000 0.449 1262 K N 0.710 121.135 120.400 0.041 0.000 2.097 1262 K HA -0.121 4.200 4.320 0.001 0.000 0.206 1262 K C 2.092 178.758 176.600 0.110 0.000 1.049 1262 K CA 1.053 57.375 56.287 0.058 0.000 0.933 1262 K CB -0.055 32.479 32.500 0.057 0.000 0.717 1262 K HN 0.081 nan 8.250 nan 0.000 0.442 1263 A N 0.615 123.533 122.820 0.164 0.000 1.969 1263 A HA -0.144 4.176 4.320 0.001 0.000 0.218 1263 A C 1.952 179.694 177.584 0.263 0.000 1.169 1263 A CA 1.042 53.261 52.037 0.304 0.000 0.635 1263 A CB -0.289 18.870 19.000 0.264 0.000 0.810 1263 A HN 0.286 nan 8.150 nan 0.000 0.445 1264 Q N 0.202 120.084 119.800 0.137 0.000 2.079 1264 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 1264 Q C 1.827 177.873 176.000 0.076 0.000 0.974 1264 Q CA 1.752 57.615 55.803 0.100 0.000 0.840 1264 Q CB -0.464 28.304 28.738 0.051 0.000 0.898 1264 Q HN 0.838 nan 8.270 nan 0.000 0.430 1265 E N 0.837 121.067 120.200 0.050 0.000 2.072 1265 E HA -0.107 4.243 4.350 0.001 0.000 0.191 1265 E C 1.968 178.555 176.600 -0.023 0.000 0.985 1265 E CA 0.960 57.366 56.400 0.010 0.000 0.801 1265 E CB -0.167 29.532 29.700 -0.001 0.000 0.750 1265 E HN 0.307 nan 8.360 nan 0.000 0.452 1266 A N 1.307 124.114 122.820 -0.022 0.000 1.902 1266 A HA -0.229 4.092 4.320 0.001 0.000 0.217 1266 A C 2.306 179.736 177.584 -0.258 0.000 1.181 1266 A CA 1.804 53.729 52.037 -0.187 0.000 0.623 1266 A CB -0.698 18.169 19.000 -0.222 0.000 0.818 1266 A HN 0.228 nan 8.150 nan 0.000 0.443 1267 S N -0.674 115.031 115.700 0.008 0.000 2.370 1267 S HA -0.150 4.321 4.470 0.001 0.000 0.226 1267 S C 1.917 176.511 174.600 -0.010 0.000 1.033 1267 S CA 1.794 60.053 58.200 0.099 0.000 1.011 1267 S CB -0.518 62.825 63.200 0.239 0.000 0.852 1267 S HN 0.310 nan 8.310 nan 0.000 0.457 1268 V N 2.188 122.094 119.914 -0.013 0.000 2.295 1268 V HA -0.145 3.975 4.120 0.001 0.000 0.246 1268 V C 2.446 178.502 176.094 -0.063 0.000 1.049 1268 V CA 1.931 64.215 62.300 -0.026 0.000 1.024 1268 V CB -0.736 31.077 31.823 -0.017 0.000 0.648 1268 V HN 0.483 nan 8.190 nan 0.000 0.447 1269 L N -0.638 120.525 121.223 -0.099 0.000 1.997 1269 L HA -0.269 4.071 4.340 0.001 0.000 0.216 1269 L C 2.429 179.216 176.870 -0.139 0.000 1.074 1269 L CA 1.834 56.601 54.840 -0.123 0.000 0.763 1269 L CB -0.679 41.283 42.059 -0.162 0.000 0.890 1269 L HN 0.304 nan 8.230 nan 0.000 0.434 1270 L N -0.729 120.377 121.223 -0.195 0.000 2.265 1270 L HA -0.204 4.137 4.340 0.001 0.000 0.215 1270 L C 2.771 179.586 176.870 -0.092 0.000 1.117 1270 L CA 0.979 55.712 54.840 -0.177 0.000 0.782 1270 L CB -0.436 41.469 42.059 -0.257 0.000 0.914 1270 L HN 0.293 nan 8.230 nan 0.000 0.441 1271 R N -0.245 120.216 120.500 -0.065 0.000 2.140 1271 R HA -0.050 4.291 4.340 0.001 0.000 0.213 1271 R C 0.300 176.580 176.300 -0.032 0.000 1.059 1271 R CA 0.853 56.934 56.100 -0.031 0.000 1.000 1271 R CB 0.339 30.633 30.300 -0.011 0.000 0.910 1271 R HN 0.242 nan 8.270 nan 0.000 0.455 1272 D N 0.604 120.979 120.400 -0.041 0.000 2.738 1272 D HA 0.184 4.825 4.640 0.001 0.000 0.246 1272 D C -0.929 175.346 176.300 -0.043 0.000 1.270 1272 D CA 0.086 54.065 54.000 -0.035 0.000 0.833 1272 D CB 0.332 41.114 40.800 -0.031 0.000 1.040 1272 D HN 0.123 nan 8.370 nan 0.000 0.487 1273 N N 0.000 118.670 118.700 -0.050 0.000 1.763 1273 N HA 0.000 4.741 4.740 0.001 0.000 0.220 1273 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 1273 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 1273 N HN 0.000 nan 8.380 nan 0.000 0.667