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 3k87_1_A DATA FIRST_RESID 1014 DATA SEQUENCE FETVASFDFR DALSKASTPV TVVATNGPFG LAGLTCSAVC SVCDRPPTVL DATA SEQUENCE LCINRKSYAA GIIKSNGVLS VNWLAAGQAV ISQTFAGVGS VPMEERFADK DATA SEQUENCE GWQTIATGAP YRMDAAVSFD CTIANIVDVG SHSVIFAEVV ARNHAEECTP DATA SEQUENCE LIYHRRQYAT TRSL 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 1014 F HA 0.000 nan 4.527 nan 0.000 0.279 1014 F C 0.000 175.800 175.800 -0.001 0.000 0.967 1014 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1014 F CB 0.000 39.001 39.000 0.002 0.000 1.145 1015 E N 0.262 120.593 120.200 0.219 0.000 2.175 1015 E HA 0.618 4.967 4.350 -0.000 0.000 0.278 1015 E C -0.134 176.524 176.600 0.097 0.000 0.969 1015 E CA -0.622 55.849 56.400 0.117 0.000 0.796 1015 E CB 1.109 30.857 29.700 0.080 0.000 1.104 1015 E HN 0.627 nan 8.360 nan 0.000 0.395 1016 T N -1.079 113.506 114.554 0.051 0.000 2.900 1016 T HA 0.373 4.723 4.350 -0.000 0.000 0.307 1016 T C 1.048 175.760 174.700 0.019 0.000 1.065 1016 T CA -0.087 62.020 62.100 0.011 0.000 1.105 1016 T CB 0.552 69.399 68.868 -0.036 0.000 0.979 1016 T HN 1.337 nan 8.240 nan 0.000 0.544 1017 V N 0.108 120.033 119.914 0.018 0.000 3.178 1017 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 1017 V C 0.909 177.035 176.094 0.053 0.000 1.107 1017 V CA -0.849 61.481 62.300 0.050 0.000 1.195 1017 V CB -1.205 30.666 31.823 0.081 0.000 0.993 1017 V HN 1.306 nan 8.190 nan 0.000 0.493 1018 A N 2.990 125.864 122.820 0.090 0.000 2.462 1018 A HA 0.358 4.678 4.320 -0.000 0.000 0.243 1018 A C 1.562 179.234 177.584 0.146 0.000 1.076 1018 A CA 0.526 52.631 52.037 0.113 0.000 0.773 1018 A CB -0.098 18.994 19.000 0.153 0.000 1.010 1018 A HN 1.210 nan 8.150 nan 0.000 0.493 1019 S N 1.041 116.818 115.700 0.129 0.000 2.380 1019 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 1019 S C 1.542 176.283 174.600 0.235 0.000 1.043 1019 S CA 2.199 60.500 58.200 0.167 0.000 1.038 1019 S CB -0.582 62.694 63.200 0.128 0.000 0.872 1019 S HN 0.842 nan 8.310 nan 0.000 0.456 1020 F N 2.279 122.289 119.950 0.099 0.000 2.186 1020 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 1020 F C 1.946 177.791 175.800 0.076 0.000 1.090 1020 F CA 1.548 59.594 58.000 0.077 0.000 1.307 1020 F CB -0.286 38.743 39.000 0.048 0.000 1.019 1020 F HN 0.086 nan 8.300 nan 0.000 0.489 1021 D N -0.455 119.954 120.400 0.016 0.000 2.224 1021 D HA -0.185 4.455 4.640 -0.000 0.000 0.205 1021 D C 1.951 178.216 176.300 -0.057 0.000 0.965 1021 D CA 0.932 54.888 54.000 -0.073 0.000 0.852 1021 D CB -0.380 40.486 40.800 0.111 0.000 0.947 1021 D HN 0.356 nan 8.370 nan 0.000 0.494 1022 F N 1.275 121.158 119.950 -0.111 0.000 2.128 1022 F HA 0.051 4.578 4.527 -0.000 0.000 0.295 1022 F C 2.133 177.859 175.800 -0.122 0.000 1.100 1022 F CA 1.248 59.196 58.000 -0.087 0.000 1.260 1022 F CB -0.110 38.862 39.000 -0.047 0.000 1.009 1022 F HN -0.188 nan 8.300 nan 0.000 0.476 1023 R N 0.074 120.445 120.500 -0.214 0.000 2.092 1023 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 1023 R C 1.925 178.019 176.300 -0.344 0.000 1.119 1023 R CA 1.657 57.572 56.100 -0.308 0.000 0.970 1023 R CB -0.839 29.378 30.300 -0.138 0.000 0.864 1023 R HN 0.413 nan 8.270 nan 0.000 0.440 1024 D N 0.730 120.868 120.400 -0.436 0.000 2.097 1024 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 1024 D C 1.888 178.028 176.300 -0.268 0.000 0.989 1024 D CA 1.476 55.232 54.000 -0.406 0.000 0.827 1024 D CB 0.026 40.492 40.800 -0.557 0.000 0.966 1024 D HN 0.195 nan 8.370 nan 0.000 0.456 1025 A N 0.121 122.794 122.820 -0.246 0.000 1.933 1025 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 1025 A C 2.390 179.853 177.584 -0.202 0.000 1.175 1025 A CA 1.060 52.988 52.037 -0.181 0.000 0.628 1025 A CB -0.853 18.066 19.000 -0.136 0.000 0.814 1025 A HN 0.403 nan 8.150 nan 0.000 0.444 1026 L N 0.456 121.496 121.223 -0.305 0.000 2.201 1026 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 1026 L C 2.904 179.677 176.870 -0.161 0.000 1.105 1026 L CA 1.302 55.972 54.840 -0.282 0.000 0.775 1026 L CB -0.386 41.415 42.059 -0.430 0.000 0.913 1026 L HN 0.629 nan 8.230 nan 0.000 0.440 1027 S N -0.320 115.279 115.700 -0.168 0.000 2.442 1027 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 1027 S C 1.816 176.333 174.600 -0.139 0.000 1.007 1027 S CA 0.874 58.988 58.200 -0.144 0.000 0.965 1027 S CB -0.202 62.897 63.200 -0.169 0.000 0.773 1027 S HN 0.391 nan 8.310 nan 0.000 0.504 1028 K N 1.215 121.556 120.400 -0.100 0.000 2.418 1028 K HA 0.377 4.697 4.320 -0.000 0.000 0.195 1028 K C 0.889 177.561 176.600 0.120 0.000 1.035 1028 K CA 0.471 56.747 56.287 -0.018 0.000 1.003 1028 K CB 0.001 32.481 32.500 -0.033 0.000 0.793 1028 K HN 0.525 nan 8.250 nan 0.000 0.494 1029 A N 1.077 123.932 122.820 0.058 0.000 2.257 1029 A HA 0.456 4.776 4.320 -0.000 0.000 0.289 1029 A C 0.080 177.737 177.584 0.123 0.000 1.095 1029 A CA -0.557 51.512 52.037 0.053 0.000 0.836 1029 A CB 0.668 19.662 19.000 -0.011 0.000 1.111 1029 A HN 0.185 nan 8.150 nan 0.000 0.497 1030 S N -0.774 114.940 115.700 0.024 0.000 2.607 1030 S HA 0.862 5.332 4.470 -0.000 0.000 0.303 1030 S C -0.294 174.339 174.600 0.054 0.000 1.086 1030 S CA 0.155 58.377 58.200 0.035 0.000 0.995 1030 S CB 1.585 64.707 63.200 -0.129 0.000 1.084 1030 S HN 1.713 nan 8.310 nan 0.000 0.507 1031 T N -1.914 112.702 114.554 0.102 0.000 2.864 1031 T HA 0.760 5.110 4.350 -0.000 0.000 0.299 1031 T C -3.288 171.490 174.700 0.130 0.000 1.166 1031 T CA -1.805 60.355 62.100 0.101 0.000 1.007 1031 T CB 1.182 70.104 68.868 0.091 0.000 1.219 1031 T HN 0.492 nan 8.240 nan 0.000 0.506 1032 P HA 0.489 nan 4.420 nan 0.000 0.277 1032 P C -0.927 176.444 177.300 0.118 0.000 1.276 1032 P CA -0.555 62.649 63.100 0.174 0.000 0.788 1032 P CB 0.438 32.313 31.700 0.291 0.000 1.114 1033 V N -0.220 119.757 119.914 0.106 0.000 2.487 1033 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 1033 V C 0.485 176.530 176.094 -0.083 0.000 1.028 1033 V CA -0.363 61.953 62.300 0.027 0.000 0.860 1033 V CB 1.343 33.241 31.823 0.125 0.000 0.991 1033 V HN 0.844 nan 8.190 nan 0.000 0.427 1034 T N 1.689 116.120 114.554 -0.205 0.000 2.930 1034 T HA 0.800 5.149 4.350 -0.000 0.000 0.290 1034 T C -0.879 173.682 174.700 -0.232 0.000 1.052 1034 T CA -0.766 61.142 62.100 -0.319 0.000 1.017 1034 T CB 2.005 70.479 68.868 -0.656 0.000 1.137 1034 T HN 0.288 nan 8.240 nan 0.000 0.511 1035 V N 2.182 121.953 119.914 -0.239 0.000 2.417 1035 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 1035 V C 0.090 176.040 176.094 -0.241 0.000 1.024 1035 V CA -0.816 61.324 62.300 -0.266 0.000 0.861 1035 V CB 1.344 32.928 31.823 -0.398 0.000 0.985 1035 V HN 0.906 nan 8.190 nan 0.000 0.436 1036 V N 5.372 125.156 119.914 -0.217 0.000 2.394 1036 V HA 0.957 5.077 4.120 -0.000 0.000 0.282 1036 V C 0.115 176.121 176.094 -0.146 0.000 1.031 1036 V CA 0.157 62.358 62.300 -0.165 0.000 0.881 1036 V CB 1.023 32.766 31.823 -0.133 0.000 0.982 1036 V HN 1.095 nan 8.190 nan 0.000 0.451 1037 A N 4.621 127.363 122.820 -0.131 0.000 2.435 1037 A HA 0.959 5.279 4.320 -0.000 0.000 0.296 1037 A C -0.217 177.286 177.584 -0.134 0.000 1.147 1037 A CA -0.306 51.661 52.037 -0.116 0.000 0.775 1037 A CB 2.296 21.202 19.000 -0.156 0.000 1.340 1037 A HN 1.283 nan 8.150 nan 0.000 0.427 1038 T N -0.258 114.197 114.554 -0.166 0.000 2.840 1038 T HA 0.597 4.946 4.350 -0.000 0.000 0.317 1038 T C -1.365 173.216 174.700 -0.198 0.000 1.401 1038 T CA -0.581 61.442 62.100 -0.128 0.000 1.028 1038 T CB 1.216 70.053 68.868 -0.052 0.000 1.317 1038 T HN 0.968 nan 8.240 nan 0.000 0.495 1039 N N 0.429 119.059 118.700 -0.118 0.000 2.823 1039 N HA 0.642 5.382 4.740 -0.000 0.000 0.251 1039 N C -0.719 174.781 175.510 -0.016 0.000 1.392 1039 N CA -0.087 52.895 53.050 -0.113 0.000 0.864 1039 N CB 1.764 40.136 38.487 -0.192 0.000 1.481 1039 N HN 1.162 nan 8.380 nan 0.000 0.508 1040 G N 0.576 109.376 108.800 0.001 0.000 2.339 1040 G HA2 0.050 4.010 3.960 -0.000 0.000 0.275 1040 G HA3 0.050 4.010 3.960 -0.000 0.000 0.275 1040 G C -2.561 172.353 174.900 0.022 0.000 1.323 1040 G CA -0.540 44.584 45.100 0.040 0.000 0.927 1040 G HN 0.388 nan 8.290 nan 0.000 0.486 1041 P HA 0.115 nan 4.420 nan 0.000 0.222 1041 P C 1.174 178.265 177.300 -0.349 0.000 1.147 1041 P CA 1.102 64.084 63.100 -0.196 0.000 0.790 1041 P CB -0.051 31.471 31.700 -0.297 0.000 0.780 1042 F N -1.365 118.580 119.950 -0.009 0.000 2.727 1042 F HA 0.398 4.925 4.527 -0.001 0.000 0.302 1042 F C 1.684 177.486 175.800 0.003 0.000 1.097 1042 F CA 0.734 58.733 58.000 -0.002 0.000 1.330 1042 F CB -0.228 38.775 39.000 0.004 0.000 1.084 1042 F HN -0.023 nan 8.300 nan 0.000 0.578 1043 G N 0.678 109.538 108.800 0.100 0.000 2.466 1043 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.316 1043 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.316 1043 G C -1.798 173.103 174.900 0.002 0.000 1.270 1043 G CA -0.878 44.248 45.100 0.043 0.000 0.982 1043 G HN 0.108 nan 8.290 nan 0.000 0.506 1044 L N 0.654 121.847 121.223 -0.050 0.000 2.307 1044 L HA 0.946 5.286 4.340 -0.000 0.000 0.284 1044 L C 0.452 177.251 176.870 -0.119 0.000 1.023 1044 L CA 0.776 55.490 54.840 -0.209 0.000 0.810 1044 L CB 1.159 43.025 42.059 -0.323 0.000 1.231 1044 L HN 2.331 nan 8.230 nan 0.000 0.423 1045 A N 2.793 125.535 122.820 -0.131 0.000 2.586 1045 A HA 0.925 5.245 4.320 -0.000 0.000 0.290 1045 A C -0.761 176.932 177.584 0.182 0.000 1.086 1045 A CA -0.062 51.991 52.037 0.026 0.000 0.665 1045 A CB 1.159 20.145 19.000 -0.024 0.000 1.279 1045 A HN 1.255 nan 8.150 nan 0.000 0.423 1046 G N -0.852 108.086 108.800 0.230 0.000 2.579 1046 G HA2 0.726 4.685 3.960 -0.000 0.000 0.292 1046 G HA3 0.726 4.685 3.960 -0.000 0.000 0.292 1046 G C -1.343 173.705 174.900 0.246 0.000 1.484 1046 G CA 0.153 45.376 45.100 0.205 0.000 0.813 1046 G HN 2.064 nan 8.290 nan 0.000 0.515 1047 L N -1.941 119.338 121.223 0.094 0.000 2.568 1047 L HA 0.899 5.239 4.340 -0.000 0.000 0.257 1047 L C -0.630 176.249 176.870 0.016 0.000 1.024 1047 L CA -1.041 53.867 54.840 0.114 0.000 0.854 1047 L CB 1.734 43.813 42.059 0.033 0.000 1.460 1047 L HN 0.452 nan 8.230 nan 0.000 0.409 1048 T N 1.177 115.761 114.554 0.049 0.000 2.832 1048 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 1048 T C -0.591 174.072 174.700 -0.061 0.000 0.968 1048 T CA -0.020 62.071 62.100 -0.015 0.000 1.107 1048 T CB 0.535 69.417 68.868 0.023 0.000 0.916 1048 T HN 0.661 nan 8.240 nan 0.000 0.517 1049 C N 3.692 122.927 119.300 -0.108 0.000 2.516 1049 C HA 0.577 5.036 4.460 -0.000 0.000 0.338 1049 C C 1.355 176.260 174.990 -0.141 0.000 1.132 1049 C CA -0.443 58.508 59.018 -0.112 0.000 1.310 1049 C CB 0.335 28.002 27.740 -0.122 0.000 1.898 1049 C HN 0.995 nan 8.230 nan 0.000 0.452 1050 S N 3.392 119.029 115.700 -0.104 0.000 2.505 1050 S HA 0.247 4.717 4.470 -0.000 0.000 0.216 1050 S C 0.856 175.424 174.600 -0.054 0.000 1.018 1050 S CA 0.609 58.759 58.200 -0.082 0.000 0.911 1050 S CB 0.124 63.287 63.200 -0.062 0.000 0.818 1050 S HN 1.421 nan 8.310 nan 0.000 0.497 1051 A N 2.054 124.846 122.820 -0.046 0.000 3.037 1051 A HA 0.643 4.963 4.320 -0.000 0.000 0.272 1051 A C -0.294 177.263 177.584 -0.045 0.000 1.723 1051 A CA -0.364 51.657 52.037 -0.028 0.000 1.413 1051 A CB -0.586 18.408 19.000 -0.009 0.000 1.112 1051 A HN 0.334 nan 8.150 nan 0.000 0.606 1052 V N 0.945 120.833 119.914 -0.043 0.000 2.789 1052 V HA 0.624 4.743 4.120 -0.000 0.000 0.311 1052 V C -0.059 176.071 176.094 0.060 0.000 1.073 1052 V CA -0.384 61.888 62.300 -0.047 0.000 0.921 1052 V CB 1.610 33.327 31.823 -0.178 0.000 1.009 1052 V HN 1.145 nan 8.190 nan 0.000 0.426 1053 C N 1.190 120.542 119.300 0.087 0.000 3.311 1053 C HA 0.804 5.264 4.460 -0.000 0.000 0.325 1053 C C -0.015 175.081 174.990 0.176 0.000 1.352 1053 C CA -0.877 58.238 59.018 0.162 0.000 1.308 1053 C CB 1.176 28.977 27.740 0.101 0.000 1.619 1053 C HN 0.868 nan 8.230 nan 0.000 0.469 1054 S N -0.012 115.808 115.700 0.200 0.000 2.572 1054 S HA 0.462 4.932 4.470 -0.000 0.000 0.279 1054 S C 0.626 175.299 174.600 0.121 0.000 1.341 1054 S CA 0.037 58.345 58.200 0.180 0.000 1.043 1054 S CB 0.655 63.947 63.200 0.153 0.000 0.887 1054 S HN 0.923 nan 8.310 nan 0.000 0.516 1055 V N 3.171 123.157 119.914 0.120 0.000 2.721 1055 V HA 0.241 4.360 4.120 -0.000 0.000 0.236 1055 V C 0.558 176.716 176.094 0.108 0.000 1.116 1055 V CA 0.778 63.154 62.300 0.127 0.000 1.148 1055 V CB 0.064 32.003 31.823 0.193 0.000 0.886 1055 V HN 1.090 nan 8.190 nan 0.000 0.490 1056 C N -0.690 118.667 119.300 0.094 0.000 3.311 1056 C HA 0.577 5.037 4.460 -0.000 0.000 0.325 1056 C C 0.473 175.489 174.990 0.044 0.000 1.352 1056 C CA -0.083 58.974 59.018 0.065 0.000 1.308 1056 C CB 1.258 29.035 27.740 0.061 0.000 1.619 1056 C HN 0.550 nan 8.230 nan 0.000 0.469 1057 D N -0.372 120.045 120.400 0.029 0.000 2.360 1057 D HA 0.101 4.740 4.640 -0.000 0.000 0.210 1057 D C 0.524 176.824 176.300 0.001 0.000 1.047 1057 D CA 0.341 54.347 54.000 0.011 0.000 0.854 1057 D CB 0.111 40.918 40.800 0.012 0.000 0.936 1057 D HN 0.659 nan 8.370 nan 0.000 0.514 1058 R N 0.800 121.305 120.500 0.007 0.000 2.521 1058 R HA 0.414 4.754 4.340 -0.000 0.000 0.295 1058 R C -2.657 173.647 176.300 0.007 0.000 1.183 1058 R CA -1.329 54.772 56.100 0.002 0.000 0.957 1058 R CB 1.521 31.823 30.300 0.002 0.000 1.171 1058 R HN -0.028 nan 8.270 nan 0.000 0.494 1059 P HA 0.188 nan 4.420 nan 0.000 0.275 1059 P C -2.659 174.639 177.300 -0.003 0.000 1.228 1059 P CA -1.552 61.546 63.100 -0.003 0.000 0.786 1059 P CB 0.281 31.981 31.700 0.000 0.000 0.927 1060 P HA 0.041 nan 4.420 nan 0.000 0.264 1060 P C -0.812 176.457 177.300 -0.052 0.000 1.229 1060 P CA 0.477 63.542 63.100 -0.059 0.000 0.780 1060 P CB 0.159 31.787 31.700 -0.119 0.000 0.808 1061 T N 2.883 117.439 114.554 0.003 0.000 2.921 1061 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 1061 T C 0.077 174.834 174.700 0.096 0.000 1.013 1061 T CA -0.522 61.617 62.100 0.064 0.000 0.990 1061 T CB 1.589 70.539 68.868 0.136 0.000 1.023 1061 T HN 0.300 nan 8.240 nan 0.000 0.447 1062 V N 1.178 121.157 119.914 0.109 0.000 3.103 1062 V HA 0.990 5.110 4.120 -0.000 0.000 0.318 1062 V C -1.116 174.980 176.094 0.003 0.000 1.114 1062 V CA -1.285 61.095 62.300 0.133 0.000 1.020 1062 V CB 1.427 33.417 31.823 0.279 0.000 1.085 1062 V HN 0.801 nan 8.190 nan 0.000 0.446 1063 L N 1.145 122.312 121.223 -0.094 0.000 2.371 1063 L HA 0.998 5.338 4.340 -0.000 0.000 0.262 1063 L C -0.904 175.862 176.870 -0.172 0.000 1.006 1063 L CA -1.028 53.627 54.840 -0.308 0.000 0.818 1063 L CB 1.499 43.115 42.059 -0.738 0.000 1.354 1063 L HN 0.964 nan 8.230 nan 0.000 0.415 1064 L N -0.619 120.502 121.223 -0.170 0.000 2.445 1064 L HA 0.923 5.263 4.340 -0.000 0.000 0.262 1064 L C -1.117 175.711 176.870 -0.069 0.000 0.974 1064 L CA -0.510 54.267 54.840 -0.106 0.000 0.822 1064 L CB 1.929 43.930 42.059 -0.096 0.000 1.339 1064 L HN 0.744 nan 8.230 nan 0.000 0.409 1065 C N 3.267 122.561 119.300 -0.010 0.000 2.298 1065 C HA 0.854 5.314 4.460 -0.000 0.000 0.323 1065 C C -0.170 174.937 174.990 0.196 0.000 1.284 1065 C CA -0.347 58.725 59.018 0.090 0.000 1.577 1065 C CB 0.246 28.042 27.740 0.093 0.000 2.249 1065 C HN 0.727 nan 8.230 nan 0.000 0.497 1066 I N 3.340 123.980 120.570 0.117 0.000 2.569 1066 I HA 0.315 4.484 4.170 -0.000 0.000 0.290 1066 I C -0.209 175.685 176.117 -0.372 0.000 1.088 1066 I CA -0.102 61.163 61.300 -0.059 0.000 1.047 1066 I CB 1.249 39.220 38.000 -0.049 0.000 1.237 1066 I HN 0.639 nan 8.210 nan 0.000 0.421 1067 N N 5.378 123.643 118.700 -0.725 0.000 2.411 1067 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 1067 N C 1.208 176.553 175.510 -0.276 0.000 1.266 1067 N CA 0.311 52.938 53.050 -0.705 0.000 0.889 1067 N CB 0.795 38.999 38.487 -0.472 0.000 1.069 1067 N HN 0.639 nan 8.380 nan 0.000 0.476 1068 R N 3.632 124.021 120.500 -0.185 0.000 2.328 1068 R HA -0.088 4.252 4.340 -0.000 0.000 0.207 1068 R C 1.259 177.524 176.300 -0.058 0.000 1.056 1068 R CA 1.119 57.167 56.100 -0.087 0.000 1.016 1068 R CB -0.114 30.157 30.300 -0.048 0.000 0.872 1068 R HN 0.551 nan 8.270 nan 0.000 0.471 1069 K N 1.228 121.592 120.400 -0.061 0.000 2.418 1069 K HA 0.010 4.330 4.320 -0.000 0.000 0.195 1069 K C 0.403 176.999 176.600 -0.007 0.000 1.035 1069 K CA 0.598 56.868 56.287 -0.027 0.000 1.003 1069 K CB 0.169 32.657 32.500 -0.020 0.000 0.793 1069 K HN 0.194 nan 8.250 nan 0.000 0.494 1070 S N -0.067 115.629 115.700 -0.008 0.000 2.576 1070 S HA -0.038 4.432 4.470 -0.000 0.000 0.276 1070 S C 0.997 175.661 174.600 0.108 0.000 1.339 1070 S CA -0.843 57.382 58.200 0.042 0.000 1.039 1070 S CB 0.433 63.645 63.200 0.020 0.000 0.902 1070 S HN 0.372 nan 8.310 nan 0.000 0.516 1071 Y N 2.842 123.134 120.300 -0.014 0.000 2.069 1071 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 1071 Y C 2.485 178.384 175.900 -0.002 0.000 1.175 1071 Y CA 1.732 59.830 58.100 -0.004 0.000 1.134 1071 Y CB -0.836 37.626 38.460 0.003 0.000 0.965 1071 Y HN 0.889 nan 8.280 nan 0.000 0.498 1072 A N 0.365 123.313 122.820 0.212 0.000 1.933 1072 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 1072 A C 2.327 179.953 177.584 0.070 0.000 1.175 1072 A CA 1.663 53.757 52.037 0.095 0.000 0.628 1072 A CB -1.373 17.635 19.000 0.013 0.000 0.814 1072 A HN 0.659 nan 8.150 nan 0.000 0.444 1073 A N -0.337 122.509 122.820 0.043 0.000 1.902 1073 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 1073 A C 2.446 180.028 177.584 -0.004 0.000 1.181 1073 A CA 1.979 54.016 52.037 0.001 0.000 0.623 1073 A CB -1.486 17.498 19.000 -0.028 0.000 0.818 1073 A HN 0.753 nan 8.150 nan 0.000 0.443 1074 G N 0.263 109.072 108.800 0.015 0.000 2.476 1074 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.218 1074 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.218 1074 G C 1.372 176.247 174.900 -0.042 0.000 1.164 1074 G CA 1.341 46.430 45.100 -0.019 0.000 0.768 1074 G HN 0.373 nan 8.290 nan 0.000 0.560 1075 I N 0.977 121.572 120.570 0.042 0.000 2.202 1075 I HA -0.033 4.136 4.170 -0.000 0.000 0.242 1075 I C 2.861 178.968 176.117 -0.017 0.000 1.091 1075 I CA 0.517 61.846 61.300 0.049 0.000 1.368 1075 I CB -1.229 36.866 38.000 0.159 0.000 1.058 1075 I HN 0.170 nan 8.210 nan 0.000 0.410 1076 I N 0.999 121.565 120.570 -0.007 0.000 2.118 1076 I HA -0.350 3.819 4.170 -0.000 0.000 0.241 1076 I C 2.496 178.582 176.117 -0.052 0.000 1.070 1076 I CA 1.672 62.960 61.300 -0.021 0.000 1.327 1076 I CB -0.363 37.627 38.000 -0.017 0.000 1.034 1076 I HN 0.214 nan 8.210 nan 0.000 0.405 1077 K N -0.049 120.306 120.400 -0.076 0.000 2.148 1077 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 1077 K C 2.244 178.734 176.600 -0.183 0.000 1.050 1077 K CA 1.445 57.674 56.287 -0.096 0.000 0.942 1077 K CB -0.158 32.292 32.500 -0.084 0.000 0.724 1077 K HN 0.154 nan 8.250 nan 0.000 0.446 1078 S N 0.860 116.363 115.700 -0.329 0.000 2.425 1078 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 1078 S C 1.492 175.813 174.600 -0.464 0.000 1.024 1078 S CA 0.762 58.559 58.200 -0.671 0.000 0.951 1078 S CB -0.158 62.170 63.200 -1.452 0.000 0.796 1078 S HN 0.333 nan 8.310 nan 0.000 0.498 1079 N N 0.472 119.081 118.700 -0.152 0.000 2.244 1079 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 1079 N C 1.336 176.876 175.510 0.050 0.000 1.016 1079 N CA 0.666 53.773 53.050 0.095 0.000 0.866 1079 N CB -0.049 38.498 38.487 0.100 0.000 0.980 1079 N HN 0.477 nan 8.380 nan 0.000 0.430 1080 G N 0.117 108.916 108.800 -0.003 0.000 2.179 1080 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.260 1080 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.260 1080 G C 0.017 174.939 174.900 0.037 0.000 0.977 1080 G CA 0.694 45.801 45.100 0.013 0.000 0.641 1080 G HN 0.424 nan 8.290 nan 0.000 0.533 1081 V N -2.140 117.801 119.914 0.045 0.000 3.078 1081 V HA 0.983 5.102 4.120 -0.000 0.000 0.311 1081 V C -0.325 175.803 176.094 0.057 0.000 1.138 1081 V CA -0.587 61.752 62.300 0.065 0.000 1.007 1081 V CB 1.960 33.832 31.823 0.082 0.000 1.045 1081 V HN 1.647 nan 8.190 nan 0.000 0.432 1082 L N 0.269 121.542 121.223 0.084 0.000 2.838 1082 L HA 0.993 5.333 4.340 -0.000 0.000 0.266 1082 L C -0.456 176.473 176.870 0.097 0.000 1.040 1082 L CA -0.409 54.458 54.840 0.044 0.000 0.906 1082 L CB 1.405 43.474 42.059 0.017 0.000 1.501 1082 L HN 1.133 nan 8.230 nan 0.000 0.407 1083 S N -0.357 115.315 115.700 -0.046 0.000 2.536 1083 S HA 0.941 5.410 4.470 -0.000 0.000 0.298 1083 S C -0.773 173.806 174.600 -0.035 0.000 1.083 1083 S CA -0.710 57.446 58.200 -0.073 0.000 0.995 1083 S CB 1.908 64.484 63.200 -1.039 0.000 1.058 1083 S HN 0.775 nan 8.310 nan 0.000 0.488 1084 V N 3.075 123.045 119.914 0.093 0.000 2.384 1084 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 1084 V C -0.619 175.433 176.094 -0.069 0.000 1.020 1084 V CA -0.755 61.488 62.300 -0.095 0.000 0.850 1084 V CB 1.170 32.880 31.823 -0.189 0.000 0.987 1084 V HN 0.964 nan 8.190 nan 0.000 0.436 1085 N N 4.572 123.157 118.700 -0.193 0.000 2.623 1085 N HA 0.227 4.967 4.740 -0.000 0.000 0.256 1085 N C -0.951 174.502 175.510 -0.095 0.000 1.045 1085 N CA -0.413 52.595 53.050 -0.069 0.000 0.863 1085 N CB 1.406 39.829 38.487 -0.108 0.000 1.182 1085 N HN 0.654 nan 8.380 nan 0.000 0.523 1086 W N 2.712 123.935 121.300 -0.128 0.000 2.446 1086 W HA 0.154 4.814 4.660 -0.000 0.000 0.316 1086 W C 0.019 176.482 176.519 -0.093 0.000 1.376 1086 W CA -0.223 57.062 57.345 -0.101 0.000 1.300 1086 W CB 0.658 30.050 29.460 -0.113 0.000 1.351 1086 W HN 0.211 nan 8.180 nan 0.000 0.530 1087 L N 3.140 124.419 121.223 0.093 0.000 2.417 1087 L HA 0.306 4.646 4.340 -0.000 0.000 0.268 1087 L C 0.822 177.719 176.870 0.044 0.000 1.158 1087 L CA -0.446 54.408 54.840 0.022 0.000 0.819 1087 L CB 0.151 42.198 42.059 -0.019 0.000 1.112 1087 L HN 0.409 nan 8.230 nan 0.000 0.458 1088 A N 2.278 125.101 122.820 0.005 0.000 2.271 1088 A HA 0.604 4.924 4.320 -0.000 0.000 0.288 1088 A C 1.285 178.868 177.584 -0.002 0.000 1.094 1088 A CA 0.185 52.225 52.037 0.005 0.000 0.828 1088 A CB 0.204 19.196 19.000 -0.013 0.000 1.091 1088 A HN 0.948 nan 8.150 nan 0.000 0.493 1089 A N 0.733 123.557 122.820 0.006 0.000 1.997 1089 A HA -0.048 4.272 4.320 -0.000 0.000 0.221 1089 A C 1.897 179.469 177.584 -0.020 0.000 1.172 1089 A CA 2.324 54.364 52.037 0.006 0.000 0.645 1089 A CB -1.072 17.936 19.000 0.012 0.000 0.813 1089 A HN 1.588 nan 8.150 nan 0.000 0.454 1090 G N -1.717 107.065 108.800 -0.030 0.000 3.124 1090 G HA2 0.228 4.188 3.960 -0.000 0.000 0.212 1090 G HA3 0.228 4.188 3.960 -0.000 0.000 0.212 1090 G C 0.841 175.702 174.900 -0.064 0.000 1.181 1090 G CA 0.277 45.353 45.100 -0.041 0.000 0.803 1090 G HN 0.653 nan 8.290 nan 0.000 0.529 1091 Q N -0.245 119.505 119.800 -0.084 0.000 2.165 1091 Q HA 0.391 4.731 4.340 -0.000 0.000 0.245 1091 Q C 1.987 177.888 176.000 -0.164 0.000 0.841 1091 Q CA -0.085 55.657 55.803 -0.101 0.000 1.078 1091 Q CB 1.156 29.842 28.738 -0.087 0.000 1.169 1091 Q HN 0.317 nan 8.270 nan 0.000 0.475 1092 A N 0.362 123.033 122.820 -0.249 0.000 1.933 1092 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 1092 A C 2.086 179.459 177.584 -0.352 0.000 1.175 1092 A CA 1.315 53.040 52.037 -0.520 0.000 0.628 1092 A CB -0.376 18.254 19.000 -0.617 0.000 0.814 1092 A HN 0.253 nan 8.150 nan 0.000 0.444 1093 V N 0.333 120.140 119.914 -0.178 0.000 2.343 1093 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 1093 V C 2.405 178.470 176.094 -0.047 0.000 1.051 1093 V CA 1.983 64.227 62.300 -0.093 0.000 1.036 1093 V CB -0.663 31.127 31.823 -0.055 0.000 0.654 1093 V HN 0.592 nan 8.190 nan 0.000 0.451 1094 I N -0.029 120.526 120.570 -0.025 0.000 2.163 1094 I HA -0.285 3.884 4.170 -0.000 0.000 0.243 1094 I C 2.740 178.944 176.117 0.144 0.000 1.085 1094 I CA 1.967 63.321 61.300 0.090 0.000 1.347 1094 I CB -0.592 37.448 38.000 0.067 0.000 1.044 1094 I HN 0.363 nan 8.210 nan 0.000 0.408 1095 S N 0.181 115.891 115.700 0.015 0.000 2.370 1095 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 1095 S C 2.077 176.729 174.600 0.086 0.000 1.033 1095 S CA 1.478 59.703 58.200 0.043 0.000 1.011 1095 S CB -0.140 63.036 63.200 -0.039 0.000 0.852 1095 S HN 0.379 nan 8.310 nan 0.000 0.457 1096 Q N 0.256 120.075 119.800 0.031 0.000 2.079 1096 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 1096 Q C 2.411 178.418 176.000 0.011 0.000 0.974 1096 Q CA 1.784 57.625 55.803 0.063 0.000 0.840 1096 Q CB -1.256 27.506 28.738 0.039 0.000 0.898 1096 Q HN 0.576 nan 8.270 nan 0.000 0.430 1097 T N 0.776 115.314 114.554 -0.028 0.000 2.708 1097 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 1097 T C 1.380 175.909 174.700 -0.285 0.000 1.037 1097 T CA 1.053 63.053 62.100 -0.167 0.000 1.146 1097 T CB -0.299 68.434 68.868 -0.225 0.000 0.865 1097 T HN 0.162 nan 8.240 nan 0.000 0.435 1098 F N 0.927 120.819 119.950 -0.098 0.000 2.748 1098 F HA 0.299 4.826 4.527 -0.000 0.000 0.299 1098 F C 2.165 177.914 175.800 -0.085 0.000 1.154 1098 F CA 0.057 57.987 58.000 -0.116 0.000 1.446 1098 F CB -0.170 38.760 39.000 -0.116 0.000 1.112 1098 F HN 0.129 nan 8.300 nan 0.000 0.584 1099 A N -0.668 122.189 122.820 0.061 0.000 2.267 1099 A HA 0.485 4.805 4.320 -0.000 0.000 0.213 1099 A C 1.972 179.551 177.584 -0.008 0.000 1.192 1099 A CA 0.711 52.763 52.037 0.025 0.000 0.851 1099 A CB -0.639 18.379 19.000 0.029 0.000 0.881 1099 A HN 0.488 nan 8.150 nan 0.000 0.494 1100 G N -1.226 107.546 108.800 -0.046 0.000 2.157 1100 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.239 1100 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.239 1100 G C 0.203 175.080 174.900 -0.039 0.000 0.982 1100 G CA 0.006 45.070 45.100 -0.060 0.000 0.650 1100 G HN 0.773 nan 8.290 nan 0.000 0.527 1101 V N 0.712 120.614 119.914 -0.020 0.000 2.540 1101 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 1101 V C 1.950 178.027 176.094 -0.030 0.000 1.024 1101 V CA 1.751 64.047 62.300 -0.006 0.000 1.105 1101 V CB 0.629 32.468 31.823 0.027 0.000 0.938 1101 V HN 2.001 nan 8.190 nan 0.000 0.482 1102 G N 3.866 112.653 108.800 -0.022 0.000 2.179 1102 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 1102 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 1102 G C 0.468 175.342 174.900 -0.043 0.000 0.977 1102 G CA 0.272 45.353 45.100 -0.031 0.000 0.641 1102 G HN 1.413 nan 8.290 nan 0.000 0.533 1103 S N -1.798 113.874 115.700 -0.047 0.000 3.559 1103 S HA -0.205 4.264 4.470 -0.000 0.000 0.369 1103 S C 0.698 175.257 174.600 -0.069 0.000 0.987 1103 S CA 0.681 58.852 58.200 -0.049 0.000 1.187 1103 S CB -1.300 61.885 63.200 -0.025 0.000 0.914 1103 S HN 1.574 nan 8.310 nan 0.000 0.480 1104 V N 2.310 122.158 119.914 -0.111 0.000 2.479 1104 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 1104 V C -1.501 174.507 176.094 -0.144 0.000 1.031 1104 V CA -1.447 60.773 62.300 -0.135 0.000 1.038 1104 V CB 0.331 32.036 31.823 -0.197 0.000 0.981 1104 V HN 0.180 nan 8.190 nan 0.000 0.478 1105 P HA 0.035 nan 4.420 nan 0.000 0.266 1105 P C 0.742 177.972 177.300 -0.116 0.000 1.195 1105 P CA -0.143 62.918 63.100 -0.065 0.000 0.768 1105 P CB 0.471 32.158 31.700 -0.022 0.000 0.838 1106 M N 3.720 123.240 119.600 -0.133 0.000 2.088 1106 M HA -0.252 4.228 4.480 -0.000 0.000 0.256 1106 M C 1.297 177.536 176.300 -0.102 0.000 1.071 1106 M CA 2.117 57.265 55.300 -0.254 0.000 1.097 1106 M CB -0.957 31.257 32.600 -0.643 0.000 1.315 1106 M HN 0.381 nan 8.290 nan 0.000 0.406 1107 E N -0.840 119.353 120.200 -0.012 0.000 2.427 1107 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 1107 E C 1.386 178.017 176.600 0.051 0.000 1.028 1107 E CA 0.758 57.187 56.400 0.049 0.000 0.864 1107 E CB -0.116 29.611 29.700 0.045 0.000 0.813 1107 E HN 0.654 nan 8.360 nan 0.000 0.514 1108 E N 0.254 120.447 120.200 -0.012 0.000 2.502 1108 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 1108 E C 1.386 177.936 176.600 -0.084 0.000 1.062 1108 E CA -0.005 56.379 56.400 -0.027 0.000 0.867 1108 E CB 0.230 29.905 29.700 -0.041 0.000 0.888 1108 E HN 0.053 nan 8.360 nan 0.000 0.510 1109 R N -0.625 119.772 120.500 -0.173 0.000 2.275 1109 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 1109 R C 0.429 176.463 176.300 -0.443 0.000 0.989 1109 R CA 0.674 56.481 56.100 -0.488 0.000 1.016 1109 R CB 0.260 29.955 30.300 -1.009 0.000 0.918 1109 R HN 0.087 nan 8.270 nan 0.000 0.473 1110 F N -0.566 119.307 119.950 -0.129 0.000 2.708 1110 F HA 0.369 4.896 4.527 -0.001 0.000 0.300 1110 F C 0.455 176.290 175.800 0.058 0.000 1.118 1110 F CA -0.636 57.278 58.000 -0.144 0.000 1.307 1110 F CB 0.776 39.551 39.000 -0.374 0.000 0.986 1110 F HN -0.132 nan 8.300 nan 0.000 0.522 1111 A N 1.822 124.753 122.820 0.185 0.000 2.990 1111 A HA 0.474 4.794 4.320 -0.000 0.000 0.282 1111 A C -0.659 177.028 177.584 0.171 0.000 1.688 1111 A CA 0.012 52.139 52.037 0.151 0.000 1.391 1111 A CB -1.198 17.850 19.000 0.080 0.000 1.112 1111 A HN 0.526 nan 8.150 nan 0.000 0.588 1112 D N -1.441 119.105 120.400 0.243 0.000 2.738 1112 D HA 0.098 4.737 4.640 -0.000 0.000 0.229 1112 D C 0.296 176.721 176.300 0.209 0.000 1.200 1112 D CA -0.794 53.321 54.000 0.192 0.000 0.746 1112 D CB 0.510 41.404 40.800 0.157 0.000 1.597 1112 D HN -0.170 nan 8.370 nan 0.000 0.471 1113 K N 1.414 121.891 120.400 0.127 0.000 2.366 1113 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 1113 K C 1.866 178.520 176.600 0.090 0.000 1.045 1113 K CA 1.502 57.852 56.287 0.106 0.000 0.934 1113 K CB -0.623 31.915 32.500 0.063 0.000 0.746 1113 K HN 0.699 nan 8.250 nan 0.000 0.470 1114 G N -0.350 108.475 108.800 0.043 0.000 2.448 1114 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 1114 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 1114 G C 0.069 174.869 174.900 -0.166 0.000 1.127 1114 G CA 0.106 45.141 45.100 -0.109 0.000 0.766 1114 G HN 0.208 nan 8.290 nan 0.000 0.552 1115 W N 1.045 122.411 121.300 0.110 0.000 2.331 1115 W HA 0.624 5.284 4.660 -0.000 0.000 0.306 1115 W C 0.316 176.906 176.519 0.117 0.000 1.162 1115 W CA -0.755 56.674 57.345 0.140 0.000 1.232 1115 W CB 0.816 30.422 29.460 0.245 0.000 1.235 1115 W HN 0.020 nan 8.180 nan 0.000 0.479 1116 Q N 1.204 121.206 119.800 0.336 0.000 2.544 1116 Q HA 0.488 4.828 4.340 -0.000 0.000 0.291 1116 Q C -0.660 175.511 176.000 0.286 0.000 1.068 1116 Q CA -1.196 54.756 55.803 0.248 0.000 0.785 1116 Q CB 2.299 31.134 28.738 0.162 0.000 1.481 1116 Q HN 0.158 nan 8.270 nan 0.000 0.430 1117 T N 0.603 115.280 114.554 0.205 0.000 2.909 1117 T HA 0.422 4.772 4.350 -0.000 0.000 0.289 1117 T C 0.532 175.316 174.700 0.141 0.000 1.005 1117 T CA 0.087 62.309 62.100 0.203 0.000 1.084 1117 T CB 0.375 69.315 68.868 0.120 0.000 0.975 1117 T HN 0.407 nan 8.240 nan 0.000 0.509 1118 I N 0.858 121.476 120.570 0.079 0.000 4.274 1118 I HA 0.311 4.481 4.170 -0.000 0.000 0.246 1118 I C 2.012 178.102 176.117 -0.045 0.000 1.052 1118 I CA -0.179 61.087 61.300 -0.057 0.000 1.840 1118 I CB -0.314 37.531 38.000 -0.258 0.000 1.576 1118 I HN 0.653 nan 8.210 nan 0.000 0.451 1119 A N 0.431 123.204 122.820 -0.079 0.000 1.970 1119 A HA 0.024 4.344 4.320 -0.000 0.000 0.204 1119 A C 2.082 179.678 177.584 0.020 0.000 1.325 1119 A CA 1.174 53.193 52.037 -0.030 0.000 0.767 1119 A CB -0.780 18.189 19.000 -0.052 0.000 0.949 1119 A HN 0.456 nan 8.150 nan 0.000 0.481 1120 T N -4.541 110.048 114.554 0.058 0.000 3.054 1120 T HA 0.398 4.748 4.350 -0.000 0.000 0.259 1120 T C 1.513 176.269 174.700 0.092 0.000 1.092 1120 T CA 1.355 63.506 62.100 0.085 0.000 1.121 1120 T CB 0.389 69.330 68.868 0.122 0.000 0.912 1120 T HN 1.695 nan 8.240 nan 0.000 0.489 1121 G N 1.341 110.211 108.800 0.117 0.000 2.232 1121 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.226 1121 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.226 1121 G C 0.409 175.371 174.900 0.103 0.000 0.996 1121 G CA -0.129 45.027 45.100 0.093 0.000 0.626 1121 G HN 1.162 nan 8.290 nan 0.000 0.509 1122 A N 1.556 124.474 122.820 0.163 0.000 2.483 1122 A HA 0.588 4.908 4.320 -0.000 0.000 0.238 1122 A C -1.804 175.823 177.584 0.073 0.000 1.070 1122 A CA -0.235 51.847 52.037 0.075 0.000 0.770 1122 A CB 0.020 19.070 19.000 0.083 0.000 1.008 1122 A HN 0.200 nan 8.150 nan 0.000 0.497 1123 P HA 0.224 nan 4.420 nan 0.000 0.271 1123 P C -1.175 176.144 177.300 0.033 0.000 1.226 1123 P CA 0.557 63.682 63.100 0.042 0.000 0.765 1123 P CB 0.092 31.659 31.700 -0.221 0.000 0.835 1124 Y N 1.987 122.543 120.300 0.426 0.000 2.341 1124 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 1124 Y C 1.180 177.153 175.900 0.122 0.000 1.014 1124 Y CA -0.682 57.594 58.100 0.293 0.000 1.111 1124 Y CB 1.428 39.972 38.460 0.139 0.000 1.194 1124 Y HN 0.165 nan 8.280 nan 0.000 0.462 1125 R N 3.432 123.808 120.500 -0.207 0.000 2.272 1125 R HA 0.178 4.518 4.340 -0.000 0.000 0.334 1125 R C 0.360 176.506 176.300 -0.258 0.000 1.117 1125 R CA 0.038 55.733 56.100 -0.675 0.000 0.966 1125 R CB 0.070 29.798 30.300 -0.953 0.000 1.049 1125 R HN 0.707 nan 8.270 nan 0.000 0.477 1126 M N 1.892 121.388 119.600 -0.173 0.000 2.476 1126 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 1126 M C 0.321 176.575 176.300 -0.077 0.000 1.079 1126 M CA 1.038 56.300 55.300 -0.063 0.000 1.104 1126 M CB -0.429 32.162 32.600 -0.015 0.000 1.409 1126 M HN 0.526 nan 8.290 nan 0.000 0.467 1127 D N -0.251 120.072 120.400 -0.129 0.000 2.388 1127 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 1127 D C 0.302 176.543 176.300 -0.097 0.000 1.133 1127 D CA -0.183 53.761 54.000 -0.094 0.000 0.831 1127 D CB -0.334 40.409 40.800 -0.095 0.000 0.962 1127 D HN 0.056 nan 8.370 nan 0.000 0.502 1128 A N 0.243 122.994 122.820 -0.114 0.000 2.351 1128 A HA 0.594 4.914 4.320 -0.000 0.000 0.257 1128 A C 1.719 179.298 177.584 -0.009 0.000 1.087 1128 A CA 0.065 52.057 52.037 -0.074 0.000 0.798 1128 A CB 0.627 19.573 19.000 -0.089 0.000 1.033 1128 A HN 0.220 nan 8.150 nan 0.000 0.488 1129 A N 1.145 123.982 122.820 0.028 0.000 1.908 1129 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 1129 A C 0.793 178.434 177.584 0.095 0.000 1.181 1129 A CA 2.043 54.112 52.037 0.052 0.000 0.627 1129 A CB -0.441 18.583 19.000 0.040 0.000 0.818 1129 A HN 1.105 nan 8.150 nan 0.000 0.445 1130 V N -0.983 118.952 119.914 0.034 0.000 2.760 1130 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 1130 V C -0.658 175.406 176.094 -0.050 0.000 1.077 1130 V CA -0.413 61.788 62.300 -0.166 0.000 0.910 1130 V CB 1.803 33.330 31.823 -0.493 0.000 1.008 1130 V HN 0.248 nan 8.190 nan 0.000 0.424 1131 S N 3.859 119.464 115.700 -0.157 0.000 2.561 1131 S HA 0.812 5.282 4.470 -0.000 0.000 0.303 1131 S C -1.533 173.197 174.600 0.217 0.000 1.110 1131 S CA -0.325 57.942 58.200 0.112 0.000 1.034 1131 S CB 0.631 63.960 63.200 0.214 0.000 1.010 1131 S HN 0.384 nan 8.310 nan 0.000 0.482 1132 F N 2.922 123.090 119.950 0.363 0.000 2.444 1132 F HA 0.432 4.958 4.527 -0.001 0.000 0.342 1132 F C 0.381 176.446 175.800 0.442 0.000 1.121 1132 F CA -1.593 56.574 58.000 0.279 0.000 0.997 1132 F CB 1.541 40.730 39.000 0.315 0.000 1.130 1132 F HN 0.491 nan 8.300 nan 0.000 0.454 1133 D N 2.496 123.059 120.400 0.271 0.000 2.225 1133 D HA 0.517 5.157 4.640 -0.000 0.000 0.248 1133 D C -1.120 175.298 176.300 0.196 0.000 1.096 1133 D CA 0.151 54.267 54.000 0.194 0.000 0.863 1133 D CB 1.080 41.525 40.800 -0.591 0.000 1.156 1133 D HN 0.477 nan 8.370 nan 0.000 0.450 1134 C N 1.681 121.129 119.300 0.247 0.000 2.994 1134 C HA 0.702 5.162 4.460 -0.000 0.000 0.305 1134 C C -0.159 174.895 174.990 0.107 0.000 1.251 1134 C CA -0.855 58.246 59.018 0.139 0.000 1.478 1134 C CB 1.491 29.323 27.740 0.154 0.000 1.922 1134 C HN 0.726 nan 8.230 nan 0.000 0.472 1135 T N -0.582 114.014 114.554 0.070 0.000 2.855 1135 T HA 0.718 5.068 4.350 -0.000 0.000 0.281 1135 T C -0.469 174.268 174.700 0.061 0.000 1.007 1135 T CA -0.463 61.674 62.100 0.061 0.000 1.009 1135 T CB 0.735 69.630 68.868 0.045 0.000 0.983 1135 T HN 0.507 nan 8.240 nan 0.000 0.455 1136 I N 2.447 123.052 120.570 0.057 0.000 2.533 1136 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 1136 I C 1.263 177.418 176.117 0.064 0.000 1.109 1136 I CA -0.308 61.030 61.300 0.064 0.000 1.412 1136 I CB 1.063 39.091 38.000 0.047 0.000 1.396 1136 I HN 0.982 nan 8.210 nan 0.000 0.543 1137 A N 5.680 128.553 122.820 0.088 0.000 2.108 1137 A HA 0.250 4.570 4.320 -0.000 0.000 0.206 1137 A C 0.699 178.318 177.584 0.057 0.000 1.212 1137 A CA 0.359 52.436 52.037 0.067 0.000 0.843 1137 A CB 0.276 19.319 19.000 0.072 0.000 0.902 1137 A HN 0.768 nan 8.150 nan 0.000 0.477 1138 N N -1.100 117.665 118.700 0.109 0.000 2.935 1138 N HA 0.417 5.157 4.740 -0.000 0.000 0.248 1138 N C -2.249 173.379 175.510 0.196 0.000 1.276 1138 N CA -0.313 52.786 53.050 0.080 0.000 0.906 1138 N CB 1.372 39.820 38.487 -0.065 0.000 1.564 1138 N HN 0.067 nan 8.380 nan 0.000 0.500 1139 I N 1.642 122.294 120.570 0.138 0.000 2.534 1139 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 1139 I C -0.667 175.537 176.117 0.145 0.000 1.077 1139 I CA -0.838 60.565 61.300 0.173 0.000 1.051 1139 I CB 2.326 40.382 38.000 0.093 0.000 1.234 1139 I HN 0.084 nan 8.210 nan 0.000 0.425 1140 V N 4.683 124.725 119.914 0.213 0.000 2.357 1140 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 1140 V C -0.433 175.736 176.094 0.125 0.000 1.018 1140 V CA -0.689 61.705 62.300 0.158 0.000 0.841 1140 V CB 1.694 33.645 31.823 0.213 0.000 0.991 1140 V HN 0.584 nan 8.190 nan 0.000 0.437 1141 D N 3.654 124.104 120.400 0.083 0.000 2.264 1141 D HA 0.462 5.102 4.640 -0.000 0.000 0.250 1141 D C -0.587 175.754 176.300 0.068 0.000 1.113 1141 D CA 0.146 54.189 54.000 0.072 0.000 0.871 1141 D CB 2.245 43.075 40.800 0.049 0.000 1.167 1141 D HN 0.297 nan 8.370 nan 0.000 0.447 1142 V N 2.049 122.010 119.914 0.078 0.000 2.524 1142 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 1142 V C 1.068 177.201 176.094 0.065 0.000 1.035 1142 V CA -0.472 61.864 62.300 0.060 0.000 0.867 1142 V CB 1.142 32.996 31.823 0.052 0.000 1.004 1142 V HN 0.842 nan 8.190 nan 0.000 0.426 1143 G N 4.910 113.735 108.800 0.042 0.000 2.684 1143 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.332 1143 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.332 1143 G C 1.324 176.277 174.900 0.088 0.000 1.306 1143 G CA 1.344 46.473 45.100 0.048 0.000 1.002 1143 G HN 1.585 nan 8.290 nan 0.000 0.545 1144 S N -0.247 115.541 115.700 0.147 0.000 2.515 1144 S HA 0.157 4.627 4.470 -0.000 0.000 0.231 1144 S C 0.888 175.576 174.600 0.147 0.000 0.987 1144 S CA 1.589 59.886 58.200 0.161 0.000 0.936 1144 S CB -0.017 63.310 63.200 0.212 0.000 0.766 1144 S HN 0.802 nan 8.310 nan 0.000 0.528 1145 H N 1.203 120.284 119.070 0.018 0.000 2.472 1145 H HA 0.614 5.170 4.556 -0.000 0.000 0.338 1145 H C -0.533 174.806 175.328 0.018 0.000 1.133 1145 H CA -0.651 55.408 56.048 0.017 0.000 1.216 1145 H CB 1.507 31.280 29.762 0.018 0.000 1.497 1145 H HN 0.059 nan 8.280 nan 0.000 0.500 1146 S N 1.999 117.741 115.700 0.071 0.000 2.465 1146 S HA 0.210 4.679 4.470 -0.000 0.000 0.279 1146 S C -0.225 174.422 174.600 0.078 0.000 1.201 1146 S CA -0.730 57.508 58.200 0.063 0.000 1.053 1146 S CB 0.345 63.556 63.200 0.020 0.000 0.953 1146 S HN 0.315 nan 8.310 nan 0.000 0.488 1147 V N 6.165 126.131 119.914 0.088 0.000 2.320 1147 V HA 0.313 4.432 4.120 -0.000 0.000 0.265 1147 V C -0.008 176.109 176.094 0.039 0.000 1.048 1147 V CA -0.294 62.026 62.300 0.033 0.000 0.865 1147 V CB 0.018 31.871 31.823 0.049 0.000 1.043 1147 V HN 0.739 nan 8.190 nan 0.000 0.474 1148 I N 5.360 125.908 120.570 -0.037 0.000 2.315 1148 I HA 0.395 4.564 4.170 -0.000 0.000 0.291 1148 I C -0.464 175.614 176.117 -0.065 0.000 1.006 1148 I CA -0.131 61.185 61.300 0.027 0.000 1.265 1148 I CB 1.077 39.086 38.000 0.014 0.000 1.387 1148 I HN 0.389 nan 8.210 nan 0.000 0.475 1149 F N 5.355 125.322 119.950 0.029 0.000 2.405 1149 F HA 0.608 5.135 4.527 -0.001 0.000 0.355 1149 F C 0.525 176.344 175.800 0.031 0.000 1.121 1149 F CA -0.377 57.643 58.000 0.034 0.000 1.112 1149 F CB 1.357 40.374 39.000 0.027 0.000 1.126 1149 F HN 0.435 nan 8.300 nan 0.000 0.481 1150 A N 3.633 126.542 122.820 0.148 0.000 2.371 1150 A HA 0.635 4.955 4.320 -0.000 0.000 0.311 1150 A C -0.808 176.828 177.584 0.085 0.000 1.068 1150 A CA -0.755 51.346 52.037 0.108 0.000 0.744 1150 A CB 0.944 19.994 19.000 0.084 0.000 1.239 1150 A HN 0.738 nan 8.150 nan 0.000 0.435 1151 E N 0.822 121.057 120.200 0.058 0.000 2.231 1151 E HA 0.452 4.802 4.350 -0.000 0.000 0.277 1151 E C -0.936 175.647 176.600 -0.029 0.000 0.999 1151 E CA -0.695 55.713 56.400 0.013 0.000 0.827 1151 E CB 2.031 31.741 29.700 0.016 0.000 1.101 1151 E HN 0.380 nan 8.360 nan 0.000 0.393 1152 V N 3.893 123.737 119.914 -0.116 0.000 2.385 1152 V HA 0.016 4.136 4.120 -0.000 0.000 0.269 1152 V C 0.982 176.998 176.094 -0.129 0.000 1.043 1152 V CA -0.105 62.076 62.300 -0.198 0.000 0.906 1152 V CB 0.951 32.444 31.823 -0.549 0.000 0.995 1152 V HN 0.672 nan 8.190 nan 0.000 0.467 1153 V N 1.917 121.789 119.914 -0.070 0.000 3.661 1153 V HA 0.769 4.889 4.120 -0.000 0.000 0.271 1153 V C 0.569 176.625 176.094 -0.064 0.000 1.315 1153 V CA 0.665 62.933 62.300 -0.053 0.000 1.072 1153 V CB 0.152 31.961 31.823 -0.023 0.000 0.830 1153 V HN 0.850 nan 8.190 nan 0.000 0.443 1154 A N 1.236 124.009 122.820 -0.079 0.000 2.606 1154 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 1154 A C -0.573 177.000 177.584 -0.020 0.000 1.082 1154 A CA -0.892 51.093 52.037 -0.086 0.000 0.685 1154 A CB 1.681 20.584 19.000 -0.163 0.000 1.284 1154 A HN 0.643 nan 8.150 nan 0.000 0.408 1155 R N 0.711 121.222 120.500 0.018 0.000 2.837 1155 R HA 0.841 5.180 4.340 -0.000 0.000 0.271 1155 R C -1.162 175.107 176.300 -0.051 0.000 0.993 1155 R CA -0.716 55.450 56.100 0.111 0.000 0.931 1155 R CB 1.782 32.209 30.300 0.212 0.000 1.206 1155 R HN 0.709 nan 8.270 nan 0.000 0.474 1156 N N -0.287 118.303 118.700 -0.183 0.000 2.591 1156 N HA 0.414 5.154 4.740 -0.000 0.000 0.263 1156 N C -2.079 173.162 175.510 -0.448 0.000 1.308 1156 N CA -0.627 52.309 53.050 -0.190 0.000 0.837 1156 N CB 2.072 40.519 38.487 -0.067 0.000 1.548 1156 N HN 0.760 nan 8.380 nan 0.000 0.493 1157 H N -0.066 119.002 119.070 -0.003 0.000 2.865 1157 H HA 0.672 5.228 4.556 -0.000 0.000 0.362 1157 H C -0.620 174.692 175.328 -0.026 0.000 1.114 1157 H CA -0.742 55.289 56.048 -0.028 0.000 1.208 1157 H CB 1.869 31.607 29.762 -0.040 0.000 1.727 1157 H HN 0.685 nan 8.280 nan 0.000 0.534 1158 A N 1.870 124.745 122.820 0.092 0.000 2.346 1158 A HA 0.108 4.427 4.320 -0.000 0.000 0.252 1158 A C 1.025 178.631 177.584 0.037 0.000 1.089 1158 A CA -0.231 51.829 52.037 0.038 0.000 0.797 1158 A CB 0.353 19.356 19.000 0.006 0.000 1.047 1158 A HN 0.984 nan 8.150 nan 0.000 0.494 1159 E N 0.223 120.430 120.200 0.011 0.000 2.007 1159 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 1159 E C -0.098 176.494 176.600 -0.013 0.000 0.999 1159 E CA 1.556 57.955 56.400 -0.002 0.000 0.811 1159 E CB 0.011 29.708 29.700 -0.005 0.000 0.762 1159 E HN 0.767 nan 8.360 nan 0.000 0.450 1160 E N 0.055 120.246 120.200 -0.014 0.000 3.651 1160 E HA 0.232 4.582 4.350 -0.000 0.000 0.220 1160 E C -1.367 175.222 176.600 -0.018 0.000 1.222 1160 E CA -0.274 56.115 56.400 -0.019 0.000 1.114 1160 E CB 0.780 30.470 29.700 -0.017 0.000 1.278 1160 E HN 0.147 nan 8.360 nan 0.000 0.412 1161 C N 1.555 120.843 119.300 -0.019 0.000 2.362 1161 C HA 0.305 4.764 4.460 -0.000 0.000 0.309 1161 C C 1.101 176.083 174.990 -0.013 0.000 1.110 1161 C CA -1.119 57.892 59.018 -0.013 0.000 1.485 1161 C CB -0.681 27.056 27.740 -0.005 0.000 1.949 1161 C HN 0.561 nan 8.230 nan 0.000 0.419 1162 T N 1.262 115.810 114.554 -0.010 0.000 2.903 1162 T HA 0.363 4.713 4.350 -0.000 0.000 0.314 1162 T C -2.286 172.420 174.700 0.011 0.000 1.078 1162 T CA -0.598 61.499 62.100 -0.004 0.000 1.114 1162 T CB 0.373 69.240 68.868 -0.001 0.000 0.987 1162 T HN 0.448 nan 8.240 nan 0.000 0.548 1163 P HA 0.350 nan 4.420 nan 0.000 0.279 1163 P C -0.732 176.609 177.300 0.069 0.000 1.252 1163 P CA -0.900 62.231 63.100 0.052 0.000 0.811 1163 P CB 0.583 32.319 31.700 0.060 0.000 1.035 1164 L N 2.916 124.193 121.223 0.090 0.000 2.290 1164 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 1164 L C -0.553 176.423 176.870 0.178 0.000 1.078 1164 L CA 0.013 54.926 54.840 0.122 0.000 0.815 1164 L CB -0.241 41.874 42.059 0.093 0.000 1.162 1164 L HN 0.167 nan 8.230 nan 0.000 0.435 1165 I N 5.040 125.736 120.570 0.209 0.000 2.646 1165 I HA 0.282 4.452 4.170 -0.000 0.000 0.299 1165 I C -1.072 175.220 176.117 0.292 0.000 1.036 1165 I CA -0.667 60.754 61.300 0.202 0.000 1.074 1165 I CB 1.674 39.746 38.000 0.119 0.000 1.258 1165 I HN 0.555 nan 8.210 nan 0.000 0.430 1166 Y N 4.812 125.168 120.300 0.093 0.000 2.393 1166 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 1166 Y C -0.558 175.383 175.900 0.068 0.000 0.988 1166 Y CA -0.280 57.828 58.100 0.013 0.000 1.078 1166 Y CB 0.977 39.405 38.460 -0.053 0.000 1.203 1166 Y HN 0.551 nan 8.280 nan 0.000 0.453 1167 H N 5.595 124.402 119.070 -0.437 0.000 3.151 1167 H HA 0.265 4.820 4.556 -0.000 0.000 0.333 1167 H C -0.402 174.695 175.328 -0.385 0.000 1.093 1167 H CA -0.716 55.156 56.048 -0.295 0.000 1.342 1167 H CB 0.827 30.504 29.762 -0.142 0.000 1.983 1167 H HN 0.754 nan 8.280 nan 0.000 0.503 1168 R N 3.584 123.645 120.500 -0.732 0.000 3.516 1168 R HA -0.204 4.135 4.340 -0.000 0.000 0.271 1168 R C 0.350 176.346 176.300 -0.506 0.000 1.098 1168 R CA 1.143 56.879 56.100 -0.608 0.000 0.732 1168 R CB -1.988 27.930 30.300 -0.636 0.000 1.152 1168 R HN 0.964 nan 8.270 nan 0.000 0.455 1169 R N -2.154 117.947 120.500 -0.664 0.000 3.776 1169 R HA -0.240 4.100 4.340 -0.000 0.000 0.312 1169 R C -0.226 175.647 176.300 -0.712 0.000 1.181 1169 R CA 1.640 57.345 56.100 -0.659 0.000 0.836 1169 R CB -1.396 28.755 30.300 -0.248 0.000 1.324 1169 R HN 0.617 nan 8.270 nan 0.000 0.501 1170 Q N -0.574 118.703 119.800 -0.872 0.000 2.421 1170 Q HA 0.462 4.801 4.340 -0.000 0.000 0.280 1170 Q C -1.011 174.667 176.000 -0.538 0.000 1.085 1170 Q CA -0.966 54.511 55.803 -0.543 0.000 0.807 1170 Q CB 1.482 30.069 28.738 -0.251 0.000 1.405 1170 Q HN 0.051 nan 8.270 nan 0.000 0.419 1171 Y N 0.280 120.569 120.300 -0.018 0.000 2.326 1171 Y HA 0.558 5.108 4.550 -0.001 0.000 0.333 1171 Y C 0.451 176.371 175.900 0.033 0.000 1.240 1171 Y CA 0.149 58.300 58.100 0.085 0.000 1.365 1171 Y CB 0.923 39.457 38.460 0.124 0.000 1.289 1171 Y HN 0.703 nan 8.280 nan 0.000 0.548 1172 A N 0.553 123.511 122.820 0.230 0.000 2.524 1172 A HA 0.795 5.114 4.320 -0.000 0.000 0.303 1172 A C -0.668 176.987 177.584 0.118 0.000 1.195 1172 A CA -0.138 51.978 52.037 0.132 0.000 0.651 1172 A CB 1.706 20.761 19.000 0.090 0.000 1.323 1172 A HN 0.612 nan 8.150 nan 0.000 0.479 1173 T N -1.287 113.311 114.554 0.073 0.000 2.618 1173 T HA 0.713 5.062 4.350 -0.000 0.000 0.293 1173 T C -0.526 174.193 174.700 0.032 0.000 1.093 1173 T CA 0.480 62.613 62.100 0.055 0.000 1.061 1173 T CB 1.155 70.049 68.868 0.043 0.000 1.498 1173 T HN 1.603 nan 8.240 nan 0.000 0.494 1174 T N 0.382 114.947 114.554 0.020 0.000 2.943 1174 T HA 0.831 5.181 4.350 -0.000 0.000 0.284 1174 T C -0.416 174.284 174.700 0.001 0.000 1.015 1174 T CA -0.919 61.185 62.100 0.006 0.000 1.042 1174 T CB 1.089 69.957 68.868 -0.001 0.000 1.055 1174 T HN 0.912 nan 8.240 nan 0.000 0.500 1175 R N -0.567 119.930 120.500 -0.005 0.000 2.740 1175 R HA 0.665 5.004 4.340 -0.000 0.000 0.273 1175 R C -0.477 175.817 176.300 -0.011 0.000 0.998 1175 R CA -0.937 55.159 56.100 -0.006 0.000 0.900 1175 R CB 1.133 31.431 30.300 -0.004 0.000 1.223 1175 R HN 0.760 nan 8.270 nan 0.000 0.466 1176 S N 2.106 117.799 115.700 -0.011 0.000 2.573 1176 S HA 0.196 4.666 4.470 -0.000 0.000 0.277 1176 S C 0.601 175.193 174.600 -0.013 0.000 1.346 1176 S CA -0.683 57.509 58.200 -0.013 0.000 1.034 1176 S CB 0.386 63.578 63.200 -0.012 0.000 0.879 1176 S HN 0.472 nan 8.310 nan 0.000 0.528 1177 L N 0.000 121.215 121.223 -0.014 0.000 2.949 1177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1177 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 1177 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 1177 L HN 0.000 nan 8.230 nan 0.000 0.502