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 3k88_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 0.000 175.801 175.800 0.002 0.000 0.967 1014 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1014 F CB 0.000 39.003 39.000 0.005 0.000 1.145 1015 E N 0.756 121.070 120.200 0.189 0.000 2.231 1015 E HA 0.421 4.771 4.350 0.000 0.000 0.277 1015 E C -0.504 176.155 176.600 0.098 0.000 0.999 1015 E CA -0.748 55.717 56.400 0.108 0.000 0.827 1015 E CB 2.045 31.787 29.700 0.069 0.000 1.101 1015 E HN 0.493 nan 8.360 nan 0.000 0.393 1016 T N 1.414 116.002 114.554 0.057 0.000 2.913 1016 T HA 0.160 4.510 4.350 0.000 0.000 0.297 1016 T C 0.215 174.931 174.700 0.026 0.000 1.029 1016 T CA -0.757 61.356 62.100 0.023 0.000 1.104 1016 T CB 0.529 69.387 68.868 -0.015 0.000 0.964 1016 T HN 0.330 nan 8.240 nan 0.000 0.532 1017 V N 2.639 122.570 119.914 0.028 0.000 3.287 1017 V HA 0.604 4.724 4.120 0.000 0.000 0.306 1017 V C 0.741 176.871 176.094 0.059 0.000 1.103 1017 V CA -0.983 61.353 62.300 0.061 0.000 1.159 1017 V CB -0.469 31.415 31.823 0.101 0.000 1.036 1017 V HN 1.049 nan 8.190 nan 0.000 0.487 1018 A N 2.898 125.773 122.820 0.092 0.000 2.498 1018 A HA 0.318 4.638 4.320 0.000 0.000 0.239 1018 A C 1.584 179.255 177.584 0.145 0.000 1.068 1018 A CA 0.615 52.718 52.037 0.110 0.000 0.766 1018 A CB -0.153 18.931 19.000 0.141 0.000 1.003 1018 A HN 1.208 nan 8.150 nan 0.000 0.497 1019 S N 0.989 116.762 115.700 0.123 0.000 2.380 1019 S HA -0.225 4.245 4.470 0.000 0.000 0.229 1019 S C 1.559 176.294 174.600 0.225 0.000 1.043 1019 S CA 2.204 60.496 58.200 0.153 0.000 1.038 1019 S CB -0.558 62.713 63.200 0.118 0.000 0.872 1019 S HN 0.782 nan 8.310 nan 0.000 0.456 1020 F N 2.174 122.180 119.950 0.094 0.000 2.134 1020 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 1020 F C 2.091 177.941 175.800 0.083 0.000 1.097 1020 F CA 1.756 59.802 58.000 0.078 0.000 1.264 1020 F CB -0.392 38.637 39.000 0.048 0.000 1.001 1020 F HN 0.140 nan 8.300 nan 0.000 0.479 1021 D N -0.524 120.030 120.400 0.256 0.000 2.178 1021 D HA -0.243 4.397 4.640 0.000 0.000 0.202 1021 D C 2.068 178.420 176.300 0.087 0.000 0.974 1021 D CA 1.220 55.318 54.000 0.162 0.000 0.841 1021 D CB -0.452 40.461 40.800 0.188 0.000 0.953 1021 D HN 0.342 nan 8.370 nan 0.000 0.478 1022 F N 1.133 121.063 119.950 -0.032 0.000 2.113 1022 F HA 0.024 4.551 4.527 0.000 0.000 0.297 1022 F C 2.275 178.021 175.800 -0.091 0.000 1.103 1022 F CA 1.315 59.286 58.000 -0.047 0.000 1.248 1022 F CB -0.145 38.838 39.000 -0.028 0.000 0.999 1022 F HN -0.183 nan 8.300 nan 0.000 0.475 1023 R N 0.324 120.755 120.500 -0.115 0.000 2.081 1023 R HA -0.199 4.141 4.340 0.000 0.000 0.235 1023 R C 2.237 178.341 176.300 -0.327 0.000 1.131 1023 R CA 1.615 57.558 56.100 -0.261 0.000 0.960 1023 R CB -1.044 29.159 30.300 -0.163 0.000 0.856 1023 R HN 0.451 nan 8.270 nan 0.000 0.436 1024 D N 0.686 120.858 120.400 -0.380 0.000 2.103 1024 D HA -0.209 4.431 4.640 0.000 0.000 0.190 1024 D C 1.771 177.941 176.300 -0.218 0.000 0.997 1024 D CA 1.896 55.697 54.000 -0.331 0.000 0.833 1024 D CB 0.049 40.670 40.800 -0.299 0.000 0.961 1024 D HN 0.215 nan 8.370 nan 0.000 0.447 1025 A N 0.922 123.631 122.820 -0.185 0.000 1.908 1025 A HA -0.144 4.176 4.320 0.000 0.000 0.218 1025 A C 2.655 180.122 177.584 -0.195 0.000 1.181 1025 A CA 1.107 53.052 52.037 -0.153 0.000 0.627 1025 A CB -0.863 18.065 19.000 -0.121 0.000 0.818 1025 A HN 0.407 nan 8.150 nan 0.000 0.445 1026 L N 0.523 121.562 121.223 -0.307 0.000 2.201 1026 L HA -0.159 4.181 4.340 0.000 0.000 0.212 1026 L C 2.912 179.678 176.870 -0.174 0.000 1.105 1026 L CA 1.327 55.990 54.840 -0.295 0.000 0.775 1026 L CB -0.405 41.375 42.059 -0.466 0.000 0.913 1026 L HN 0.650 nan 8.230 nan 0.000 0.440 1027 S N -0.307 115.287 115.700 -0.177 0.000 2.442 1027 S HA -0.200 4.270 4.470 0.000 0.000 0.236 1027 S C 1.730 176.241 174.600 -0.148 0.000 1.007 1027 S CA 0.918 59.025 58.200 -0.155 0.000 0.965 1027 S CB -0.261 62.831 63.200 -0.180 0.000 0.773 1027 S HN 0.442 nan 8.310 nan 0.000 0.504 1028 K N 1.220 121.558 120.400 -0.104 0.000 2.426 1028 K HA 0.399 4.719 4.320 0.000 0.000 0.193 1028 K C 0.848 177.518 176.600 0.117 0.000 1.028 1028 K CA 0.374 56.645 56.287 -0.027 0.000 1.047 1028 K CB 0.054 32.537 32.500 -0.028 0.000 0.821 1028 K HN 0.505 nan 8.250 nan 0.000 0.513 1029 A N 1.404 124.256 122.820 0.053 0.000 2.257 1029 A HA 0.430 4.750 4.320 0.000 0.000 0.289 1029 A C 0.147 177.808 177.584 0.129 0.000 1.095 1029 A CA -0.540 51.527 52.037 0.050 0.000 0.836 1029 A CB 0.652 19.638 19.000 -0.023 0.000 1.111 1029 A HN 0.186 nan 8.150 nan 0.000 0.497 1030 S N -0.685 115.036 115.700 0.035 0.000 2.607 1030 S HA 0.847 5.317 4.470 0.000 0.000 0.303 1030 S C -0.302 174.328 174.600 0.049 0.000 1.086 1030 S CA 0.167 58.394 58.200 0.044 0.000 0.995 1030 S CB 1.566 64.708 63.200 -0.096 0.000 1.084 1030 S HN 1.636 nan 8.310 nan 0.000 0.507 1031 T N -1.452 113.157 114.554 0.091 0.000 2.864 1031 T HA 0.744 5.094 4.350 0.000 0.000 0.299 1031 T C -3.262 171.504 174.700 0.109 0.000 1.166 1031 T CA -1.795 60.356 62.100 0.084 0.000 1.007 1031 T CB 1.368 70.280 68.868 0.073 0.000 1.219 1031 T HN 0.525 nan 8.240 nan 0.000 0.506 1032 P HA 0.490 nan 4.420 nan 0.000 0.277 1032 P C -0.989 176.356 177.300 0.074 0.000 1.271 1032 P CA -0.562 62.618 63.100 0.134 0.000 0.795 1032 P CB 0.718 32.549 31.700 0.219 0.000 1.101 1033 V N 0.311 120.266 119.914 0.069 0.000 2.444 1033 V HA 0.422 4.542 4.120 0.000 0.000 0.294 1033 V C 0.585 176.626 176.094 -0.088 0.000 1.022 1033 V CA -0.357 61.951 62.300 0.013 0.000 0.850 1033 V CB 1.217 33.117 31.823 0.128 0.000 0.992 1033 V HN 0.820 nan 8.190 nan 0.000 0.426 1034 T N 1.958 116.389 114.554 -0.205 0.000 2.942 1034 T HA 0.807 5.157 4.350 0.000 0.000 0.289 1034 T C -0.773 173.800 174.700 -0.212 0.000 1.044 1034 T CA -0.762 61.153 62.100 -0.309 0.000 1.023 1034 T CB 2.027 70.526 68.868 -0.614 0.000 1.123 1034 T HN 0.269 nan 8.240 nan 0.000 0.512 1035 V N 1.985 121.774 119.914 -0.208 0.000 2.459 1035 V HA 0.521 4.641 4.120 0.000 0.000 0.295 1035 V C -0.259 175.723 176.094 -0.187 0.000 1.029 1035 V CA -0.748 61.418 62.300 -0.224 0.000 0.874 1035 V CB 1.726 33.345 31.823 -0.341 0.000 0.985 1035 V HN 0.879 nan 8.190 nan 0.000 0.438 1036 V N 4.724 124.536 119.914 -0.170 0.000 2.394 1036 V HA 0.827 4.947 4.120 0.000 0.000 0.282 1036 V C 0.390 176.429 176.094 -0.093 0.000 1.031 1036 V CA -0.106 62.128 62.300 -0.111 0.000 0.881 1036 V CB 1.313 33.080 31.823 -0.093 0.000 0.982 1036 V HN 1.027 nan 8.190 nan 0.000 0.451 1037 A N 3.870 126.653 122.820 -0.061 0.000 2.430 1037 A HA 0.970 5.290 4.320 0.000 0.000 0.300 1037 A C -0.390 177.129 177.584 -0.107 0.000 1.124 1037 A CA -0.593 51.404 52.037 -0.067 0.000 0.766 1037 A CB 2.423 21.368 19.000 -0.093 0.000 1.328 1037 A HN 0.716 nan 8.150 nan 0.000 0.424 1038 T N -0.104 114.364 114.554 -0.144 0.000 2.853 1038 T HA 0.615 4.965 4.350 0.000 0.000 0.311 1038 T C -1.672 172.908 174.700 -0.199 0.000 1.307 1038 T CA -0.538 61.484 62.100 -0.129 0.000 1.019 1038 T CB 1.476 70.322 68.868 -0.036 0.000 1.264 1038 T HN 0.943 nan 8.240 nan 0.000 0.497 1039 N N 0.036 118.655 118.700 -0.136 0.000 2.708 1039 N HA 0.839 5.579 4.740 0.000 0.000 0.257 1039 N C -0.470 175.026 175.510 -0.024 0.000 1.373 1039 N CA 0.700 53.676 53.050 -0.124 0.000 0.843 1039 N CB 1.927 40.289 38.487 -0.209 0.000 1.503 1039 N HN 1.231 nan 8.380 nan 0.000 0.504 1040 G N 0.263 109.063 108.800 -0.001 0.000 2.351 1040 G HA2 0.110 4.070 3.960 0.000 0.000 0.279 1040 G HA3 0.110 4.070 3.960 0.000 0.000 0.279 1040 G C -2.396 172.512 174.900 0.012 0.000 1.297 1040 G CA -0.409 44.713 45.100 0.036 0.000 0.886 1040 G HN 0.397 nan 8.290 nan 0.000 0.493 1041 P HA 0.106 nan 4.420 nan 0.000 0.223 1041 P C 0.918 177.987 177.300 -0.385 0.000 1.144 1041 P CA 1.039 64.005 63.100 -0.223 0.000 0.783 1041 P CB -0.060 31.447 31.700 -0.321 0.000 0.771 1042 F N -0.996 118.950 119.950 -0.006 0.000 2.695 1042 F HA 0.439 4.966 4.527 -0.000 0.000 0.303 1042 F C 1.571 177.376 175.800 0.008 0.000 1.091 1042 F CA 0.608 58.608 58.000 0.001 0.000 1.300 1042 F CB 0.031 39.035 39.000 0.007 0.000 1.071 1042 F HN -0.035 nan 8.300 nan 0.000 0.578 1043 G N 0.748 109.604 108.800 0.094 0.000 2.541 1043 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 1043 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 1043 G C -1.811 173.100 174.900 0.019 0.000 1.286 1043 G CA -1.191 43.944 45.100 0.058 0.000 0.894 1043 G HN 0.034 nan 8.290 nan 0.000 0.575 1044 L N 0.927 122.127 121.223 -0.039 0.000 2.292 1044 L HA 0.887 5.227 4.340 0.000 0.000 0.284 1044 L C 0.618 177.450 176.870 -0.064 0.000 1.065 1044 L CA 0.839 55.571 54.840 -0.181 0.000 0.806 1044 L CB 0.859 42.737 42.059 -0.300 0.000 1.175 1044 L HN 2.179 nan 8.230 nan 0.000 0.431 1045 A N 2.873 125.663 122.820 -0.049 0.000 2.599 1045 A HA 0.945 5.265 4.320 0.000 0.000 0.290 1045 A C -0.713 177.008 177.584 0.227 0.000 1.101 1045 A CA -0.031 52.052 52.037 0.077 0.000 0.674 1045 A CB 1.321 20.332 19.000 0.017 0.000 1.277 1045 A HN 1.138 nan 8.150 nan 0.000 0.419 1046 G N -0.892 108.048 108.800 0.234 0.000 2.547 1046 G HA2 0.740 4.700 3.960 0.000 0.000 0.291 1046 G HA3 0.740 4.700 3.960 0.000 0.000 0.291 1046 G C -1.324 173.712 174.900 0.225 0.000 1.471 1046 G CA 0.151 45.371 45.100 0.200 0.000 0.798 1046 G HN 2.049 nan 8.290 nan 0.000 0.504 1047 L N -2.181 119.101 121.223 0.098 0.000 2.671 1047 L HA 0.886 5.226 4.340 0.000 0.000 0.259 1047 L C -0.704 176.180 176.870 0.024 0.000 1.021 1047 L CA -1.069 53.844 54.840 0.122 0.000 0.871 1047 L CB 1.636 43.719 42.059 0.040 0.000 1.472 1047 L HN 0.466 nan 8.230 nan 0.000 0.410 1048 T N 1.207 115.792 114.554 0.052 0.000 2.832 1048 T HA 0.398 4.748 4.350 0.000 0.000 0.296 1048 T C -0.529 174.135 174.700 -0.058 0.000 0.968 1048 T CA -0.054 62.039 62.100 -0.011 0.000 1.107 1048 T CB 0.488 69.372 68.868 0.025 0.000 0.916 1048 T HN 0.670 nan 8.240 nan 0.000 0.517 1049 C N 3.789 123.028 119.300 -0.102 0.000 2.481 1049 C HA 0.602 5.062 4.460 0.000 0.000 0.324 1049 C C 1.325 176.234 174.990 -0.136 0.000 1.170 1049 C CA -0.441 58.514 59.018 -0.106 0.000 1.361 1049 C CB 0.375 28.049 27.740 -0.109 0.000 1.977 1049 C HN 0.974 nan 8.230 nan 0.000 0.459 1050 S N 3.397 119.035 115.700 -0.105 0.000 2.512 1050 S HA 0.280 4.750 4.470 0.000 0.000 0.216 1050 S C 0.749 175.311 174.600 -0.065 0.000 1.006 1050 S CA 0.573 58.719 58.200 -0.091 0.000 0.915 1050 S CB 0.195 63.351 63.200 -0.074 0.000 0.824 1050 S HN 1.467 nan 8.310 nan 0.000 0.497 1051 A N 1.940 124.728 122.820 -0.055 0.000 3.078 1051 A HA 0.678 4.998 4.320 0.000 0.000 0.279 1051 A C -0.355 177.198 177.584 -0.052 0.000 1.594 1051 A CA -0.438 51.578 52.037 -0.035 0.000 1.301 1051 A CB -0.341 18.650 19.000 -0.015 0.000 1.162 1051 A HN 0.318 nan 8.150 nan 0.000 0.585 1052 V N 1.057 120.940 119.914 -0.053 0.000 2.789 1052 V HA 0.636 4.756 4.120 0.000 0.000 0.311 1052 V C -0.023 176.096 176.094 0.041 0.000 1.073 1052 V CA -0.372 61.892 62.300 -0.060 0.000 0.921 1052 V CB 1.570 33.272 31.823 -0.202 0.000 1.009 1052 V HN 1.153 nan 8.190 nan 0.000 0.426 1053 C N 1.482 120.826 119.300 0.074 0.000 3.321 1053 C HA 0.821 5.281 4.460 0.000 0.000 0.329 1053 C C -0.122 174.975 174.990 0.178 0.000 1.394 1053 C CA -0.837 58.270 59.018 0.148 0.000 1.291 1053 C CB 1.242 29.037 27.740 0.092 0.000 1.606 1053 C HN 0.891 nan 8.230 nan 0.000 0.463 1054 S N 0.235 116.051 115.700 0.193 0.000 2.548 1054 S HA 0.548 5.018 4.470 0.000 0.000 0.277 1054 S C 0.502 175.184 174.600 0.136 0.000 1.315 1054 S CA -0.081 58.232 58.200 0.188 0.000 1.050 1054 S CB 0.790 64.083 63.200 0.155 0.000 0.918 1054 S HN 0.947 nan 8.310 nan 0.000 0.497 1055 V N 3.580 123.579 119.914 0.143 0.000 2.735 1055 V HA 0.240 4.360 4.120 0.000 0.000 0.234 1055 V C 0.596 176.759 176.094 0.115 0.000 1.121 1055 V CA 0.707 63.094 62.300 0.145 0.000 1.160 1055 V CB -0.057 31.898 31.823 0.221 0.000 0.908 1055 V HN 1.083 nan 8.190 nan 0.000 0.495 1056 C N -0.410 118.952 119.300 0.103 0.000 3.288 1056 C HA 0.633 5.093 4.460 0.000 0.000 0.318 1056 C C 0.263 175.283 174.990 0.049 0.000 1.356 1056 C CA -0.123 58.935 59.018 0.068 0.000 1.359 1056 C CB 1.402 29.177 27.740 0.059 0.000 1.688 1056 C HN 0.577 nan 8.230 nan 0.000 0.467 1057 D N -0.595 119.823 120.400 0.030 0.000 2.369 1057 D HA 0.144 4.784 4.640 0.000 0.000 0.211 1057 D C 0.492 176.793 176.300 0.001 0.000 1.077 1057 D CA 0.230 54.238 54.000 0.012 0.000 0.842 1057 D CB 0.188 40.995 40.800 0.011 0.000 0.947 1057 D HN 0.529 nan 8.370 nan 0.000 0.509 1058 R N 1.437 121.941 120.500 0.007 0.000 2.631 1058 R HA 0.347 4.687 4.340 0.000 0.000 0.289 1058 R C -2.949 173.354 176.300 0.005 0.000 1.303 1058 R CA -1.391 54.710 56.100 0.001 0.000 0.989 1058 R CB 0.865 31.166 30.300 0.001 0.000 1.208 1058 R HN 0.001 nan 8.270 nan 0.000 0.461 1059 P HA 0.324 nan 4.420 nan 0.000 0.271 1059 P C -2.690 174.610 177.300 -0.001 0.000 1.218 1059 P CA -1.512 61.586 63.100 -0.004 0.000 0.780 1059 P CB 0.049 31.748 31.700 -0.001 0.000 0.901 1060 P HA 0.134 nan 4.420 nan 0.000 0.265 1060 P C -0.747 176.537 177.300 -0.025 0.000 1.222 1060 P CA 0.401 63.474 63.100 -0.045 0.000 0.767 1060 P CB 0.246 31.872 31.700 -0.124 0.000 0.801 1061 T N 2.552 117.128 114.554 0.036 0.000 2.921 1061 T HA 0.490 4.840 4.350 0.000 0.000 0.297 1061 T C -0.094 174.693 174.700 0.146 0.000 1.013 1061 T CA -0.512 61.648 62.100 0.100 0.000 0.990 1061 T CB 1.382 70.341 68.868 0.151 0.000 1.023 1061 T HN 0.240 nan 8.240 nan 0.000 0.447 1062 V N 1.218 121.236 119.914 0.173 0.000 3.166 1062 V HA 0.991 5.111 4.120 0.000 0.000 0.317 1062 V C -1.040 175.099 176.094 0.076 0.000 1.136 1062 V CA -1.255 61.161 62.300 0.194 0.000 1.035 1062 V CB 1.406 33.437 31.823 0.346 0.000 1.110 1062 V HN 0.818 nan 8.190 nan 0.000 0.450 1063 L N 0.851 122.054 121.223 -0.032 0.000 2.327 1063 L HA 1.003 5.343 4.340 0.000 0.000 0.258 1063 L C -0.847 175.932 176.870 -0.151 0.000 1.024 1063 L CA -0.986 53.703 54.840 -0.252 0.000 0.825 1063 L CB 1.621 43.288 42.059 -0.653 0.000 1.386 1063 L HN 0.959 nan 8.230 nan 0.000 0.417 1064 L N -1.176 119.944 121.223 -0.172 0.000 2.434 1064 L HA 0.900 5.240 4.340 0.000 0.000 0.260 1064 L C -1.219 175.600 176.870 -0.084 0.000 0.983 1064 L CA -0.544 54.231 54.840 -0.109 0.000 0.820 1064 L CB 2.020 44.024 42.059 -0.091 0.000 1.361 1064 L HN 0.736 nan 8.230 nan 0.000 0.410 1065 C N 3.635 122.920 119.300 -0.025 0.000 2.281 1065 C HA 0.828 5.288 4.460 0.000 0.000 0.323 1065 C C 0.090 175.187 174.990 0.178 0.000 1.270 1065 C CA -0.671 58.390 59.018 0.072 0.000 1.559 1065 C CB -0.088 27.691 27.740 0.065 0.000 2.239 1065 C HN 0.805 nan 8.230 nan 0.000 0.488 1066 I N 0.657 121.297 120.570 0.117 0.000 2.647 1066 I HA 0.509 4.679 4.170 0.000 0.000 0.295 1066 I C -0.403 175.518 176.117 -0.328 0.000 1.078 1066 I CA -0.444 60.833 61.300 -0.039 0.000 1.048 1066 I CB 1.258 39.230 38.000 -0.047 0.000 1.239 1066 I HN 0.449 nan 8.210 nan 0.000 0.421 1067 N N 4.799 123.121 118.700 -0.629 0.000 2.447 1067 N HA -0.004 4.736 4.740 0.000 0.000 0.263 1067 N C 1.088 176.444 175.510 -0.258 0.000 1.226 1067 N CA 0.173 52.824 53.050 -0.665 0.000 0.906 1067 N CB 1.112 39.325 38.487 -0.456 0.000 1.060 1067 N HN 0.866 nan 8.380 nan 0.000 0.468 1068 R N 2.776 123.170 120.500 -0.177 0.000 2.280 1068 R HA -0.088 4.252 4.340 0.000 0.000 0.207 1068 R C 1.073 177.339 176.300 -0.057 0.000 1.043 1068 R CA 0.954 57.005 56.100 -0.082 0.000 1.006 1068 R CB -0.061 30.212 30.300 -0.046 0.000 0.885 1068 R HN 0.328 nan 8.270 nan 0.000 0.467 1069 K N 1.338 121.699 120.400 -0.064 0.000 2.486 1069 K HA 0.007 4.327 4.320 0.000 0.000 0.194 1069 K C 0.442 177.036 176.600 -0.011 0.000 1.033 1069 K CA 0.657 56.925 56.287 -0.032 0.000 1.004 1069 K CB -0.084 32.401 32.500 -0.025 0.000 0.798 1069 K HN 0.275 nan 8.250 nan 0.000 0.495 1070 S N -0.616 115.077 115.700 -0.012 0.000 2.617 1070 S HA 0.137 4.607 4.470 0.000 0.000 0.269 1070 S C 1.010 175.674 174.600 0.107 0.000 1.292 1070 S CA -0.848 57.375 58.200 0.038 0.000 1.010 1070 S CB 0.327 63.537 63.200 0.016 0.000 0.944 1070 S HN 0.321 nan 8.310 nan 0.000 0.536 1071 Y N 2.035 122.327 120.300 -0.015 0.000 2.128 1071 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 1071 Y C 2.456 178.356 175.900 0.001 0.000 1.154 1071 Y CA 1.414 59.511 58.100 -0.004 0.000 1.149 1071 Y CB -0.754 37.708 38.460 0.003 0.000 0.976 1071 Y HN 0.870 nan 8.280 nan 0.000 0.505 1072 A N 0.668 123.621 122.820 0.221 0.000 1.902 1072 A HA -0.169 4.151 4.320 0.000 0.000 0.217 1072 A C 2.361 179.993 177.584 0.080 0.000 1.181 1072 A CA 1.654 53.758 52.037 0.112 0.000 0.623 1072 A CB -1.419 17.599 19.000 0.029 0.000 0.818 1072 A HN 0.650 nan 8.150 nan 0.000 0.443 1073 A N -0.330 122.518 122.820 0.046 0.000 1.892 1073 A HA 0.019 4.339 4.320 0.000 0.000 0.218 1073 A C 2.451 180.036 177.584 0.001 0.000 1.188 1073 A CA 2.197 54.238 52.037 0.007 0.000 0.631 1073 A CB -1.522 17.466 19.000 -0.020 0.000 0.822 1073 A HN 0.786 nan 8.150 nan 0.000 0.447 1074 G N -0.061 108.749 108.800 0.017 0.000 2.446 1074 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 1074 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 1074 G C 1.371 176.245 174.900 -0.042 0.000 1.168 1074 G CA 1.237 46.325 45.100 -0.021 0.000 0.771 1074 G HN 0.387 nan 8.290 nan 0.000 0.551 1075 I N 0.896 121.490 120.570 0.040 0.000 2.286 1075 I HA -0.002 4.168 4.170 0.000 0.000 0.245 1075 I C 2.815 178.933 176.117 0.002 0.000 1.104 1075 I CA 0.523 61.855 61.300 0.053 0.000 1.397 1075 I CB -1.125 36.977 38.000 0.169 0.000 1.072 1075 I HN 0.165 nan 8.210 nan 0.000 0.417 1076 I N 0.996 121.572 120.570 0.010 0.000 2.163 1076 I HA -0.330 3.840 4.170 0.000 0.000 0.243 1076 I C 2.473 178.570 176.117 -0.034 0.000 1.085 1076 I CA 1.597 62.895 61.300 -0.003 0.000 1.347 1076 I CB -0.306 37.695 38.000 0.002 0.000 1.044 1076 I HN 0.184 nan 8.210 nan 0.000 0.408 1077 K N -0.030 120.333 120.400 -0.063 0.000 2.097 1077 K HA -0.076 4.244 4.320 0.000 0.000 0.205 1077 K C 2.235 178.736 176.600 -0.166 0.000 1.050 1077 K CA 1.366 57.603 56.287 -0.084 0.000 0.938 1077 K CB -0.086 32.369 32.500 -0.075 0.000 0.718 1077 K HN 0.139 nan 8.250 nan 0.000 0.442 1078 S N 0.687 116.199 115.700 -0.315 0.000 2.425 1078 S HA -0.014 4.456 4.470 0.000 0.000 0.225 1078 S C 1.458 175.805 174.600 -0.422 0.000 1.024 1078 S CA 0.758 58.559 58.200 -0.664 0.000 0.951 1078 S CB -0.184 62.128 63.200 -1.481 0.000 0.796 1078 S HN 0.333 nan 8.310 nan 0.000 0.498 1079 N N 0.577 119.214 118.700 -0.105 0.000 2.166 1079 N HA -0.035 4.705 4.740 0.000 0.000 0.186 1079 N C 1.365 176.925 175.510 0.083 0.000 1.019 1079 N CA 0.700 53.836 53.050 0.144 0.000 0.856 1079 N CB -0.086 38.476 38.487 0.125 0.000 0.993 1079 N HN 0.490 nan 8.380 nan 0.000 0.426 1080 G N 0.038 108.852 108.800 0.023 0.000 2.184 1080 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 1080 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 1080 G C 0.030 174.965 174.900 0.058 0.000 0.975 1080 G CA 0.713 45.834 45.100 0.035 0.000 0.642 1080 G HN 0.426 nan 8.290 nan 0.000 0.536 1081 V N -2.104 117.850 119.914 0.067 0.000 3.078 1081 V HA 0.981 5.101 4.120 0.000 0.000 0.311 1081 V C -0.320 175.823 176.094 0.083 0.000 1.138 1081 V CA -0.626 61.729 62.300 0.091 0.000 1.007 1081 V CB 1.945 33.835 31.823 0.111 0.000 1.045 1081 V HN 1.628 nan 8.190 nan 0.000 0.432 1082 L N 0.299 121.595 121.223 0.121 0.000 2.775 1082 L HA 0.989 5.329 4.340 0.000 0.000 0.263 1082 L C -0.423 176.559 176.870 0.187 0.000 1.017 1082 L CA -0.447 54.444 54.840 0.086 0.000 0.891 1082 L CB 1.458 43.554 42.059 0.060 0.000 1.482 1082 L HN 1.073 nan 8.230 nan 0.000 0.410 1083 S N -0.273 115.483 115.700 0.092 0.000 2.568 1083 S HA 0.951 5.421 4.470 0.000 0.000 0.302 1083 S C -0.757 173.945 174.600 0.169 0.000 1.082 1083 S CA -0.763 57.610 58.200 0.288 0.000 1.009 1083 S CB 1.991 65.166 63.200 -0.041 0.000 1.069 1083 S HN 0.735 nan 8.310 nan 0.000 0.500 1084 V N 2.668 122.722 119.914 0.233 0.000 2.487 1084 V HA 0.503 4.623 4.120 0.000 0.000 0.298 1084 V C -0.822 175.299 176.094 0.045 0.000 1.028 1084 V CA -0.751 61.545 62.300 -0.005 0.000 0.860 1084 V CB 1.453 33.194 31.823 -0.137 0.000 0.991 1084 V HN 0.959 nan 8.190 nan 0.000 0.427 1085 N N 4.585 123.231 118.700 -0.090 0.000 2.623 1085 N HA 0.245 4.985 4.740 0.000 0.000 0.256 1085 N C -0.904 174.575 175.510 -0.052 0.000 1.045 1085 N CA -0.390 52.669 53.050 0.015 0.000 0.863 1085 N CB 1.458 39.928 38.487 -0.027 0.000 1.182 1085 N HN 0.656 nan 8.380 nan 0.000 0.523 1086 W N 2.773 123.998 121.300 -0.124 0.000 2.446 1086 W HA 0.147 4.807 4.660 0.000 0.000 0.316 1086 W C 0.130 176.587 176.519 -0.104 0.000 1.376 1086 W CA -0.289 56.989 57.345 -0.111 0.000 1.300 1086 W CB 0.632 30.007 29.460 -0.141 0.000 1.351 1086 W HN 0.200 nan 8.180 nan 0.000 0.530 1087 L N 3.041 124.310 121.223 0.077 0.000 2.418 1087 L HA 0.359 4.699 4.340 0.000 0.000 0.265 1087 L C 0.733 177.620 176.870 0.029 0.000 1.143 1087 L CA -0.273 54.573 54.840 0.010 0.000 0.809 1087 L CB 0.483 42.530 42.059 -0.020 0.000 1.124 1087 L HN 0.430 nan 8.230 nan 0.000 0.456 1088 A N 2.057 124.871 122.820 -0.009 0.000 2.252 1088 A HA 0.653 4.973 4.320 0.000 0.000 0.305 1088 A C 1.152 178.729 177.584 -0.011 0.000 1.097 1088 A CA 0.158 52.190 52.037 -0.008 0.000 0.849 1088 A CB 0.326 19.310 19.000 -0.027 0.000 1.142 1088 A HN 0.928 nan 8.150 nan 0.000 0.499 1089 A N 0.387 123.206 122.820 -0.002 0.000 1.948 1089 A HA 0.025 4.345 4.320 0.000 0.000 0.220 1089 A C 1.924 179.495 177.584 -0.022 0.000 1.177 1089 A CA 2.192 54.230 52.037 0.001 0.000 0.636 1089 A CB -1.107 17.899 19.000 0.009 0.000 0.815 1089 A HN 1.552 nan 8.150 nan 0.000 0.449 1090 G N -1.447 107.334 108.800 -0.031 0.000 2.956 1090 G HA2 0.143 4.103 3.960 0.000 0.000 0.207 1090 G HA3 0.143 4.103 3.960 0.000 0.000 0.207 1090 G C 0.908 175.770 174.900 -0.063 0.000 1.162 1090 G CA 0.320 45.395 45.100 -0.042 0.000 0.796 1090 G HN 0.664 nan 8.290 nan 0.000 0.527 1091 Q N -0.209 119.543 119.800 -0.080 0.000 2.186 1091 Q HA 0.398 4.738 4.340 0.000 0.000 0.241 1091 Q C 2.041 177.948 176.000 -0.156 0.000 0.849 1091 Q CA -0.079 55.667 55.803 -0.096 0.000 1.053 1091 Q CB 1.049 29.736 28.738 -0.085 0.000 1.146 1091 Q HN 0.327 nan 8.270 nan 0.000 0.475 1092 A N 0.624 123.302 122.820 -0.236 0.000 2.024 1092 A HA -0.151 4.169 4.320 0.000 0.000 0.220 1092 A C 2.099 179.469 177.584 -0.356 0.000 1.164 1092 A CA 1.501 53.239 52.037 -0.499 0.000 0.643 1092 A CB -0.462 18.173 19.000 -0.609 0.000 0.806 1092 A HN 0.349 nan 8.150 nan 0.000 0.451 1093 V N 0.010 119.819 119.914 -0.174 0.000 2.427 1093 V HA -0.192 3.928 4.120 0.000 0.000 0.248 1093 V C 2.134 178.204 176.094 -0.040 0.000 1.051 1093 V CA 2.028 64.274 62.300 -0.090 0.000 1.048 1093 V CB -0.409 31.384 31.823 -0.052 0.000 0.666 1093 V HN 0.580 nan 8.190 nan 0.000 0.456 1094 I N 0.038 120.602 120.570 -0.010 0.000 2.163 1094 I HA -0.198 3.972 4.170 0.000 0.000 0.240 1094 I C 2.782 178.998 176.117 0.165 0.000 1.081 1094 I CA 1.863 63.236 61.300 0.121 0.000 1.353 1094 I CB -0.809 37.252 38.000 0.101 0.000 1.054 1094 I HN 0.402 nan 8.210 nan 0.000 0.407 1095 S N 0.339 116.055 115.700 0.027 0.000 2.372 1095 S HA -0.268 4.202 4.470 0.000 0.000 0.227 1095 S C 2.093 176.744 174.600 0.085 0.000 1.044 1095 S CA 1.641 59.869 58.200 0.046 0.000 1.050 1095 S CB -0.191 62.983 63.200 -0.043 0.000 0.901 1095 S HN 0.373 nan 8.310 nan 0.000 0.447 1096 Q N 0.185 119.997 119.800 0.020 0.000 2.050 1096 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 1096 Q C 2.461 178.463 176.000 0.003 0.000 0.980 1096 Q CA 1.968 57.801 55.803 0.050 0.000 0.840 1096 Q CB -1.408 27.347 28.738 0.028 0.000 0.898 1096 Q HN 0.596 nan 8.270 nan 0.000 0.424 1097 T N 0.946 115.477 114.554 -0.038 0.000 2.665 1097 T HA -0.137 4.213 4.350 0.000 0.000 0.268 1097 T C 1.465 175.993 174.700 -0.286 0.000 1.035 1097 T CA 1.300 63.291 62.100 -0.182 0.000 1.151 1097 T CB -0.330 68.390 68.868 -0.247 0.000 0.862 1097 T HN 0.169 nan 8.240 nan 0.000 0.438 1098 F N 0.755 120.642 119.950 -0.105 0.000 2.780 1098 F HA 0.350 4.877 4.527 -0.000 0.000 0.299 1098 F C 2.202 177.946 175.800 -0.093 0.000 1.146 1098 F CA 0.010 57.933 58.000 -0.128 0.000 1.428 1098 F CB -0.137 38.788 39.000 -0.125 0.000 1.115 1098 F HN 0.116 nan 8.300 nan 0.000 0.583 1099 A N -0.540 122.314 122.820 0.058 0.000 2.251 1099 A HA 0.462 4.782 4.320 0.000 0.000 0.209 1099 A C 2.005 179.580 177.584 -0.014 0.000 1.187 1099 A CA 0.795 52.843 52.037 0.019 0.000 0.823 1099 A CB -0.786 18.228 19.000 0.023 0.000 0.846 1099 A HN 0.511 nan 8.150 nan 0.000 0.486 1100 G N -1.505 107.262 108.800 -0.054 0.000 2.176 1100 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 1100 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 1100 G C 0.220 175.092 174.900 -0.046 0.000 0.986 1100 G CA 0.005 45.066 45.100 -0.064 0.000 0.643 1100 G HN 0.755 nan 8.290 nan 0.000 0.522 1101 V N 1.003 120.900 119.914 -0.028 0.000 2.540 1101 V HA 0.413 4.534 4.120 0.000 0.000 0.297 1101 V C 1.925 177.999 176.094 -0.034 0.000 1.024 1101 V CA 1.752 64.045 62.300 -0.011 0.000 1.105 1101 V CB 0.541 32.377 31.823 0.022 0.000 0.938 1101 V HN 1.993 nan 8.190 nan 0.000 0.482 1102 G N 3.987 112.772 108.800 -0.026 0.000 2.179 1102 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 1102 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 1102 G C 0.469 175.340 174.900 -0.048 0.000 0.977 1102 G CA 0.269 45.348 45.100 -0.035 0.000 0.641 1102 G HN 1.412 nan 8.290 nan 0.000 0.533 1103 S N -1.847 113.821 115.700 -0.054 0.000 3.631 1103 S HA -0.206 4.264 4.470 0.000 0.000 0.366 1103 S C 0.670 175.224 174.600 -0.076 0.000 0.993 1103 S CA 0.676 58.842 58.200 -0.056 0.000 1.167 1103 S CB -1.422 61.759 63.200 -0.032 0.000 0.909 1103 S HN 1.609 nan 8.310 nan 0.000 0.478 1104 V N 2.127 121.969 119.914 -0.119 0.000 2.479 1104 V HA 0.184 4.304 4.120 0.000 0.000 0.281 1104 V C -1.469 174.530 176.094 -0.157 0.000 1.031 1104 V CA -1.504 60.709 62.300 -0.145 0.000 1.038 1104 V CB 0.190 31.887 31.823 -0.209 0.000 0.981 1104 V HN 0.184 nan 8.190 nan 0.000 0.478 1105 P HA 0.011 nan 4.420 nan 0.000 0.265 1105 P C 0.751 177.968 177.300 -0.138 0.000 1.187 1105 P CA -0.124 62.927 63.100 -0.081 0.000 0.766 1105 P CB 0.446 32.124 31.700 -0.035 0.000 0.820 1106 M N 3.338 122.844 119.600 -0.156 0.000 2.088 1106 M HA -0.237 4.243 4.480 0.000 0.000 0.256 1106 M C 1.537 177.769 176.300 -0.114 0.000 1.071 1106 M CA 2.026 57.165 55.300 -0.269 0.000 1.097 1106 M CB -1.028 31.222 32.600 -0.583 0.000 1.315 1106 M HN 0.420 nan 8.290 nan 0.000 0.406 1107 E N -0.734 119.454 120.200 -0.020 0.000 2.511 1107 E HA -0.100 4.250 4.350 0.000 0.000 0.196 1107 E C 0.952 177.584 176.600 0.053 0.000 1.066 1107 E CA 0.498 56.933 56.400 0.058 0.000 0.871 1107 E CB 0.038 29.770 29.700 0.053 0.000 0.863 1107 E HN 0.640 nan 8.360 nan 0.000 0.520 1108 E N -0.748 119.437 120.200 -0.026 0.000 2.481 1108 E HA 0.061 4.411 4.350 0.000 0.000 0.198 1108 E C 1.327 177.863 176.600 -0.108 0.000 1.027 1108 E CA -0.152 56.225 56.400 -0.039 0.000 0.900 1108 E CB 0.427 30.093 29.700 -0.057 0.000 0.993 1108 E HN 0.031 nan 8.360 nan 0.000 0.482 1109 R N -0.393 119.969 120.500 -0.231 0.000 2.276 1109 R HA 0.031 4.371 4.340 0.000 0.000 0.203 1109 R C 0.449 176.427 176.300 -0.537 0.000 1.017 1109 R CA 0.767 56.512 56.100 -0.592 0.000 1.010 1109 R CB 0.190 29.789 30.300 -1.169 0.000 0.900 1109 R HN 0.050 nan 8.270 nan 0.000 0.469 1110 F N -0.914 118.942 119.950 -0.155 0.000 2.772 1110 F HA 0.368 4.895 4.527 0.000 0.000 0.302 1110 F C 1.458 177.273 175.800 0.024 0.000 1.136 1110 F CA -0.432 57.456 58.000 -0.186 0.000 1.322 1110 F CB 0.288 39.073 39.000 -0.359 0.000 0.967 1110 F HN -0.031 nan 8.300 nan 0.000 0.513 1111 A N -0.717 122.207 122.820 0.175 0.000 1.835 1111 A HA -0.183 4.137 4.320 0.000 0.000 0.215 1111 A C 0.958 178.660 177.584 0.198 0.000 1.199 1111 A CA 1.013 53.138 52.037 0.147 0.000 0.615 1111 A CB -0.674 18.375 19.000 0.082 0.000 0.838 1111 A HN 0.254 nan 8.150 nan 0.000 0.444 1112 D N -0.162 120.374 120.400 0.226 0.000 2.836 1112 D HA -0.056 4.584 4.640 0.000 0.000 0.220 1112 D C 1.214 177.672 176.300 0.264 0.000 1.094 1112 D CA 0.937 55.073 54.000 0.227 0.000 0.820 1112 D CB 0.513 41.464 40.800 0.252 0.000 1.171 1112 D HN 0.537 nan 8.370 nan 0.000 0.507 1113 K N 1.752 122.249 120.400 0.161 0.000 2.504 1113 K HA 0.036 4.356 4.320 0.000 0.000 0.195 1113 K C 1.672 178.344 176.600 0.120 0.000 1.036 1113 K CA 0.818 57.191 56.287 0.145 0.000 0.984 1113 K CB 0.058 32.612 32.500 0.092 0.000 0.788 1113 K HN 0.309 nan 8.250 nan 0.000 0.488 1114 G N 0.594 109.428 108.800 0.057 0.000 2.625 1114 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 1114 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 1114 G C -0.657 174.195 174.900 -0.080 0.000 1.132 1114 G CA -0.321 44.745 45.100 -0.056 0.000 0.782 1114 G HN 0.336 nan 8.290 nan 0.000 0.538 1115 W N 0.399 121.767 121.300 0.112 0.000 2.342 1115 W HA 0.663 5.323 4.660 0.000 0.000 0.310 1115 W C 0.277 176.862 176.519 0.111 0.000 1.128 1115 W CA -0.824 56.603 57.345 0.136 0.000 1.322 1115 W CB 0.981 30.578 29.460 0.230 0.000 1.251 1115 W HN -0.097 nan 8.180 nan 0.000 0.439 1116 Q N 1.143 121.149 119.800 0.344 0.000 2.458 1116 Q HA 0.490 4.830 4.340 0.000 0.000 0.282 1116 Q C -0.199 175.990 176.000 0.314 0.000 1.106 1116 Q CA -0.676 55.284 55.803 0.261 0.000 0.814 1116 Q CB 2.233 31.089 28.738 0.196 0.000 1.425 1116 Q HN 0.183 nan 8.270 nan 0.000 0.437 1117 T N 0.991 115.693 114.554 0.248 0.000 2.910 1117 T HA 0.473 4.823 4.350 0.000 0.000 0.293 1117 T C 0.399 175.262 174.700 0.272 0.000 1.015 1117 T CA 0.097 62.368 62.100 0.286 0.000 1.094 1117 T CB 0.265 69.229 68.868 0.160 0.000 0.968 1117 T HN 0.497 nan 8.240 nan 0.000 0.521 1118 I N 0.986 121.710 120.570 0.258 0.000 3.738 1118 I HA 0.318 4.488 4.170 0.000 0.000 0.250 1118 I C 1.877 177.996 176.117 0.002 0.000 1.117 1118 I CA -0.186 61.130 61.300 0.027 0.000 1.624 1118 I CB -0.271 37.592 38.000 -0.229 0.000 1.637 1118 I HN 0.644 nan 8.210 nan 0.000 0.431 1119 A N 0.466 123.265 122.820 -0.034 0.000 1.988 1119 A HA 0.067 4.387 4.320 0.000 0.000 0.198 1119 A C 1.962 179.588 177.584 0.069 0.000 1.507 1119 A CA 1.030 53.069 52.037 0.003 0.000 0.901 1119 A CB -0.630 18.346 19.000 -0.041 0.000 1.007 1119 A HN 0.403 nan 8.150 nan 0.000 0.502 1120 T N -4.266 110.369 114.554 0.135 0.000 3.065 1120 T HA 0.403 4.753 4.350 0.000 0.000 0.252 1120 T C 1.495 176.288 174.700 0.155 0.000 1.099 1120 T CA 1.265 63.455 62.100 0.149 0.000 1.063 1120 T CB 0.407 69.395 68.868 0.199 0.000 0.948 1120 T HN 1.740 nan 8.240 nan 0.000 0.506 1121 G N 1.368 110.289 108.800 0.202 0.000 2.217 1121 G HA2 -0.073 3.887 3.960 0.000 0.000 0.246 1121 G HA3 -0.073 3.887 3.960 0.000 0.000 0.246 1121 G C 0.398 175.349 174.900 0.086 0.000 0.990 1121 G CA -0.101 45.080 45.100 0.134 0.000 0.627 1121 G HN 1.189 nan 8.290 nan 0.000 0.522 1122 A N 1.334 124.224 122.820 0.116 0.000 2.483 1122 A HA 0.591 4.911 4.320 0.000 0.000 0.238 1122 A C -1.713 175.576 177.584 -0.492 0.000 1.070 1122 A CA -0.241 51.679 52.037 -0.194 0.000 0.770 1122 A CB 0.145 19.021 19.000 -0.208 0.000 1.008 1122 A HN 0.214 nan 8.150 nan 0.000 0.497 1123 P HA 0.313 nan 4.420 nan 0.000 0.276 1123 P C -1.284 175.839 177.300 -0.296 0.000 1.243 1123 P CA 0.407 63.357 63.100 -0.250 0.000 0.768 1123 P CB 0.177 31.689 31.700 -0.313 0.000 0.856 1124 Y N 1.498 122.056 120.300 0.429 0.000 2.352 1124 Y HA 0.483 5.033 4.550 -0.000 0.000 0.339 1124 Y C 1.078 177.075 175.900 0.161 0.000 0.992 1124 Y CA -0.977 57.308 58.100 0.308 0.000 1.100 1124 Y CB 1.482 40.052 38.460 0.183 0.000 1.192 1124 Y HN 0.174 nan 8.280 nan 0.000 0.458 1125 R N 3.107 123.536 120.500 -0.117 0.000 2.272 1125 R HA 0.195 4.535 4.340 0.000 0.000 0.334 1125 R C 0.380 176.543 176.300 -0.229 0.000 1.117 1125 R CA -0.051 55.671 56.100 -0.630 0.000 0.966 1125 R CB 0.064 29.815 30.300 -0.916 0.000 1.049 1125 R HN 0.694 nan 8.270 nan 0.000 0.477 1126 M N 1.846 121.364 119.600 -0.136 0.000 2.460 1126 M HA -0.067 4.413 4.480 0.000 0.000 0.263 1126 M C 0.318 176.586 176.300 -0.053 0.000 1.071 1126 M CA 1.125 56.406 55.300 -0.032 0.000 1.096 1126 M CB -0.515 32.092 32.600 0.012 0.000 1.408 1126 M HN 0.522 nan 8.290 nan 0.000 0.463 1127 D N -0.554 119.781 120.400 -0.109 0.000 2.424 1127 D HA 0.329 4.969 4.640 0.000 0.000 0.220 1127 D C 0.342 176.583 176.300 -0.098 0.000 1.150 1127 D CA -0.158 53.789 54.000 -0.089 0.000 0.831 1127 D CB -0.412 40.334 40.800 -0.090 0.000 0.981 1127 D HN 0.070 nan 8.370 nan 0.000 0.500 1128 A N 0.336 123.091 122.820 -0.109 0.000 2.332 1128 A HA 0.586 4.906 4.320 0.000 0.000 0.258 1128 A C 1.702 179.260 177.584 -0.042 0.000 1.087 1128 A CA 0.072 52.060 52.037 -0.081 0.000 0.802 1128 A CB 0.601 19.555 19.000 -0.077 0.000 1.042 1128 A HN 0.212 nan 8.150 nan 0.000 0.489 1129 A N 0.772 123.579 122.820 -0.021 0.000 1.978 1129 A HA 0.302 4.622 4.320 0.000 0.000 0.220 1129 A C 0.679 178.206 177.584 -0.094 0.000 1.170 1129 A CA 1.914 53.924 52.037 -0.045 0.000 0.636 1129 A CB -0.379 18.602 19.000 -0.032 0.000 0.810 1129 A HN 1.211 nan 8.150 nan 0.000 0.448 1130 V N -1.242 118.636 119.914 -0.061 0.000 2.817 1130 V HA 0.540 4.660 4.120 0.000 0.000 0.303 1130 V C -0.825 175.281 176.094 0.020 0.000 1.151 1130 V CA -0.374 61.818 62.300 -0.180 0.000 0.929 1130 V CB 1.766 33.209 31.823 -0.634 0.000 1.030 1130 V HN 0.190 nan 8.190 nan 0.000 0.427 1131 S N 4.131 119.839 115.700 0.014 0.000 2.707 1131 S HA 0.818 5.288 4.470 0.000 0.000 0.303 1131 S C -1.582 173.228 174.600 0.349 0.000 1.132 1131 S CA -0.299 58.023 58.200 0.204 0.000 1.046 1131 S CB 0.543 63.870 63.200 0.212 0.000 1.004 1131 S HN 0.399 nan 8.310 nan 0.000 0.483 1132 F N 3.010 123.166 119.950 0.344 0.000 2.458 1132 F HA 0.480 5.007 4.527 0.000 0.000 0.336 1132 F C 0.356 176.312 175.800 0.259 0.000 1.114 1132 F CA -1.571 56.575 58.000 0.242 0.000 0.987 1132 F CB 1.675 40.866 39.000 0.318 0.000 1.130 1132 F HN 0.516 nan 8.300 nan 0.000 0.458 1133 D N 2.584 123.088 120.400 0.174 0.000 2.193 1133 D HA 0.541 5.181 4.640 0.000 0.000 0.244 1133 D C -1.171 175.216 176.300 0.145 0.000 1.064 1133 D CA 0.091 54.130 54.000 0.065 0.000 0.845 1133 D CB 1.382 41.682 40.800 -0.833 0.000 1.148 1133 D HN 0.478 nan 8.370 nan 0.000 0.464 1134 C N 1.437 120.886 119.300 0.248 0.000 3.090 1134 C HA 0.750 5.210 4.460 0.000 0.000 0.305 1134 C C -0.247 174.821 174.990 0.130 0.000 1.292 1134 C CA -0.812 58.296 59.018 0.151 0.000 1.482 1134 C CB 1.586 29.429 27.740 0.172 0.000 1.897 1134 C HN 0.725 nan 8.230 nan 0.000 0.469 1135 T N -0.886 113.723 114.554 0.090 0.000 2.856 1135 T HA 0.700 5.050 4.350 0.000 0.000 0.283 1135 T C -0.555 174.193 174.700 0.081 0.000 1.008 1135 T CA -0.439 61.709 62.100 0.081 0.000 0.997 1135 T CB 0.755 69.659 68.868 0.061 0.000 0.992 1135 T HN 0.523 nan 8.240 nan 0.000 0.454 1136 I N 2.554 123.170 120.570 0.077 0.000 2.533 1136 I HA 0.313 4.483 4.170 0.000 0.000 0.284 1136 I C 1.273 177.438 176.117 0.080 0.000 1.109 1136 I CA -0.241 61.109 61.300 0.083 0.000 1.412 1136 I CB 1.035 39.075 38.000 0.066 0.000 1.396 1136 I HN 0.994 nan 8.210 nan 0.000 0.543 1137 A N 5.165 128.049 122.820 0.106 0.000 2.055 1137 A HA 0.218 4.538 4.320 0.000 0.000 0.205 1137 A C 0.568 178.194 177.584 0.069 0.000 1.235 1137 A CA 0.472 52.557 52.037 0.080 0.000 0.822 1137 A CB 0.192 19.241 19.000 0.081 0.000 0.903 1137 A HN 0.714 nan 8.150 nan 0.000 0.473 1138 N N -1.529 117.250 118.700 0.132 0.000 2.745 1138 N HA 0.491 5.231 4.740 0.000 0.000 0.256 1138 N C -2.041 173.612 175.510 0.239 0.000 1.268 1138 N CA -0.354 52.757 53.050 0.102 0.000 0.887 1138 N CB 1.065 39.511 38.487 -0.069 0.000 1.575 1138 N HN 0.057 nan 8.380 nan 0.000 0.496 1139 I N 1.478 122.154 120.570 0.175 0.000 2.534 1139 I HA 0.411 4.581 4.170 0.000 0.000 0.288 1139 I C -0.857 175.367 176.117 0.179 0.000 1.077 1139 I CA -1.011 60.410 61.300 0.201 0.000 1.051 1139 I CB 2.158 40.222 38.000 0.106 0.000 1.234 1139 I HN 0.156 nan 8.210 nan 0.000 0.425 1140 V N 4.669 124.727 119.914 0.240 0.000 2.409 1140 V HA 0.311 4.431 4.120 0.000 0.000 0.291 1140 V C -0.436 175.733 176.094 0.125 0.000 1.020 1140 V CA -0.672 61.736 62.300 0.180 0.000 0.848 1140 V CB 1.809 33.787 31.823 0.259 0.000 0.990 1140 V HN 0.588 nan 8.190 nan 0.000 0.430 1141 D N 3.692 124.143 120.400 0.086 0.000 2.277 1141 D HA 0.453 5.093 4.640 0.000 0.000 0.249 1141 D C -0.619 175.721 176.300 0.065 0.000 1.134 1141 D CA 0.140 54.182 54.000 0.070 0.000 0.863 1141 D CB 2.207 43.037 40.800 0.050 0.000 1.143 1141 D HN 0.296 nan 8.370 nan 0.000 0.458 1142 V N 2.014 121.971 119.914 0.072 0.000 2.524 1142 V HA 0.554 4.674 4.120 0.000 0.000 0.297 1142 V C 0.969 177.099 176.094 0.059 0.000 1.035 1142 V CA -0.424 61.907 62.300 0.053 0.000 0.867 1142 V CB 1.049 32.897 31.823 0.041 0.000 1.004 1142 V HN 0.855 nan 8.190 nan 0.000 0.426 1143 G N 5.008 113.832 108.800 0.039 0.000 2.611 1143 G HA2 -0.318 3.642 3.960 0.000 0.000 0.301 1143 G HA3 -0.318 3.642 3.960 0.000 0.000 0.301 1143 G C 1.042 175.991 174.900 0.082 0.000 1.233 1143 G CA 0.864 45.990 45.100 0.043 0.000 0.993 1143 G HN 1.636 nan 8.290 nan 0.000 0.553 1144 S N 0.028 115.811 115.700 0.139 0.000 2.593 1144 S HA 0.353 4.823 4.470 0.000 0.000 0.217 1144 S C 0.655 175.326 174.600 0.118 0.000 0.966 1144 S CA 1.129 59.406 58.200 0.128 0.000 0.914 1144 S CB 0.093 63.381 63.200 0.146 0.000 0.776 1144 S HN 0.811 nan 8.310 nan 0.000 0.523 1145 H N 1.004 120.079 119.070 0.008 0.000 2.529 1145 H HA 0.636 5.192 4.556 -0.000 0.000 0.348 1145 H C -0.610 174.723 175.328 0.008 0.000 1.152 1145 H CA -0.501 55.551 56.048 0.007 0.000 1.202 1145 H CB 1.702 31.468 29.762 0.007 0.000 1.562 1145 H HN 0.058 nan 8.280 nan 0.000 0.515 1146 S N 1.640 117.387 115.700 0.079 0.000 2.457 1146 S HA 0.285 4.755 4.470 0.000 0.000 0.289 1146 S C -0.388 174.250 174.600 0.063 0.000 1.163 1146 S CA -0.807 57.431 58.200 0.064 0.000 1.078 1146 S CB 0.751 63.967 63.200 0.027 0.000 0.987 1146 S HN 0.303 nan 8.310 nan 0.000 0.482 1147 V N 5.452 125.400 119.914 0.057 0.000 2.348 1147 V HA 0.331 4.451 4.120 0.000 0.000 0.270 1147 V C -0.086 175.981 176.094 -0.045 0.000 1.037 1147 V CA -0.317 61.963 62.300 -0.032 0.000 0.872 1147 V CB 0.203 32.002 31.823 -0.040 0.000 1.002 1147 V HN 0.749 nan 8.190 nan 0.000 0.464 1148 I N 5.569 126.078 120.570 -0.102 0.000 2.321 1148 I HA 0.398 4.568 4.170 0.000 0.000 0.291 1148 I C -0.505 175.537 176.117 -0.125 0.000 0.998 1148 I CA -0.178 61.112 61.300 -0.017 0.000 1.227 1148 I CB 1.090 39.092 38.000 0.004 0.000 1.368 1148 I HN 0.403 nan 8.210 nan 0.000 0.466 1149 F N 5.329 125.303 119.950 0.041 0.000 2.411 1149 F HA 0.585 5.112 4.527 0.000 0.000 0.355 1149 F C 0.587 176.416 175.800 0.047 0.000 1.117 1149 F CA -0.371 57.657 58.000 0.047 0.000 1.139 1149 F CB 1.233 40.256 39.000 0.038 0.000 1.120 1149 F HN 0.430 nan 8.300 nan 0.000 0.493 1150 A N 3.540 126.473 122.820 0.188 0.000 2.343 1150 A HA 0.559 4.879 4.320 0.000 0.000 0.308 1150 A C -0.702 176.954 177.584 0.120 0.000 1.092 1150 A CA -0.761 51.359 52.037 0.139 0.000 0.751 1150 A CB 0.744 19.817 19.000 0.120 0.000 1.203 1150 A HN 0.748 nan 8.150 nan 0.000 0.452 1151 E N 1.065 121.316 120.200 0.086 0.000 2.259 1151 E HA 0.398 4.748 4.350 0.000 0.000 0.281 1151 E C -0.719 175.876 176.600 -0.008 0.000 1.027 1151 E CA -0.434 55.987 56.400 0.035 0.000 0.838 1151 E CB 1.592 31.309 29.700 0.028 0.000 1.066 1151 E HN 0.422 nan 8.360 nan 0.000 0.401 1152 V N 4.424 124.280 119.914 -0.097 0.000 2.432 1152 V HA 0.014 4.134 4.120 0.000 0.000 0.271 1152 V C 1.003 177.009 176.094 -0.146 0.000 1.046 1152 V CA -0.103 62.078 62.300 -0.198 0.000 0.945 1152 V CB 0.948 32.431 31.823 -0.567 0.000 0.992 1152 V HN 0.673 nan 8.190 nan 0.000 0.471 1153 V N 1.605 121.463 119.914 -0.093 0.000 3.605 1153 V HA 0.825 4.945 4.120 0.000 0.000 0.284 1153 V C 0.494 176.538 176.094 -0.083 0.000 1.386 1153 V CA 0.640 62.898 62.300 -0.071 0.000 1.053 1153 V CB 0.092 31.897 31.823 -0.030 0.000 0.857 1153 V HN 0.942 nan 8.190 nan 0.000 0.436 1154 A N 1.235 123.991 122.820 -0.108 0.000 2.601 1154 A HA 0.937 5.257 4.320 0.000 0.000 0.291 1154 A C -0.880 176.684 177.584 -0.033 0.000 1.075 1154 A CA -0.673 51.308 52.037 -0.092 0.000 0.671 1154 A CB 1.688 20.600 19.000 -0.146 0.000 1.277 1154 A HN 0.773 nan 8.150 nan 0.000 0.417 1155 R N -0.073 120.463 120.500 0.059 0.000 2.740 1155 R HA 0.564 4.904 4.340 0.000 0.000 0.273 1155 R C -0.776 175.625 176.300 0.168 0.000 0.998 1155 R CA -0.299 55.933 56.100 0.221 0.000 0.900 1155 R CB 0.803 31.315 30.300 0.353 0.000 1.223 1155 R HN 0.919 nan 8.270 nan 0.000 0.466 1156 N N 0.683 119.475 118.700 0.154 0.000 2.497 1156 N HA 0.046 4.786 4.740 0.000 0.000 0.271 1156 N C -0.779 174.815 175.510 0.141 0.000 1.142 1156 N CA -0.751 52.373 53.050 0.123 0.000 0.965 1156 N CB 0.735 39.275 38.487 0.088 0.000 1.077 1156 N HN 0.579 nan 8.380 nan 0.000 0.462 1157 H N 1.430 120.510 119.070 0.017 0.000 3.157 1157 H HA 0.157 4.713 4.556 0.000 0.000 0.260 1157 H C -0.097 175.229 175.328 -0.004 0.000 1.232 1157 H CA -0.487 55.564 56.048 0.007 0.000 1.488 1157 H CB 0.515 30.279 29.762 0.004 0.000 1.548 1157 H HN 0.640 nan 8.280 nan 0.000 0.487 1158 A N 4.638 127.451 122.820 -0.013 0.000 2.310 1158 A HA 0.214 4.534 4.320 0.000 0.000 0.299 1158 A C 0.386 177.953 177.584 -0.029 0.000 1.147 1158 A CA -0.676 51.346 52.037 -0.025 0.000 0.818 1158 A CB 0.789 19.749 19.000 -0.066 0.000 1.096 1158 A HN 0.733 nan 8.150 nan 0.000 0.495 1159 E N 0.806 120.994 120.200 -0.020 0.000 2.349 1159 E HA 0.178 4.528 4.350 0.000 0.000 0.262 1159 E C -0.384 176.196 176.600 -0.034 0.000 1.088 1159 E CA -0.304 56.084 56.400 -0.021 0.000 0.899 1159 E CB 0.663 30.355 29.700 -0.013 0.000 1.044 1159 E HN 0.728 nan 8.360 nan 0.000 0.420 1160 E N 0.360 120.541 120.200 -0.032 0.000 2.442 1160 E HA 0.017 4.367 4.350 0.000 0.000 0.262 1160 E C -1.170 175.409 176.600 -0.035 0.000 1.004 1160 E CA 0.341 56.719 56.400 -0.037 0.000 0.928 1160 E CB 0.424 30.105 29.700 -0.031 0.000 0.937 1160 E HN 0.280 nan 8.360 nan 0.000 0.446 1161 C N 2.699 121.975 119.300 -0.040 0.000 2.817 1161 C HA 0.141 4.601 4.460 0.000 0.000 0.385 1161 C C -0.042 174.929 174.990 -0.032 0.000 1.050 1161 C CA -0.777 58.220 59.018 -0.035 0.000 1.245 1161 C CB 1.347 29.064 27.740 -0.039 0.000 1.706 1161 C HN 0.652 nan 8.230 nan 0.000 0.488 1162 T N 5.973 120.514 114.554 -0.021 0.000 2.888 1162 T HA 0.306 4.656 4.350 0.000 0.000 0.301 1162 T C -2.214 172.485 174.700 -0.000 0.000 1.001 1162 T CA 0.210 62.303 62.100 -0.013 0.000 1.147 1162 T CB 0.542 69.404 68.868 -0.009 0.000 0.931 1162 T HN 0.453 nan 8.240 nan 0.000 0.541 1163 P HA 0.404 nan 4.420 nan 0.000 0.281 1163 P C -0.926 176.408 177.300 0.057 0.000 1.264 1163 P CA -0.955 62.166 63.100 0.034 0.000 0.824 1163 P CB 0.604 32.330 31.700 0.043 0.000 1.092 1164 L N 1.895 123.166 121.223 0.079 0.000 2.305 1164 L HA 0.438 4.778 4.340 0.000 0.000 0.281 1164 L C -0.691 176.276 176.870 0.162 0.000 1.085 1164 L CA 0.061 54.970 54.840 0.115 0.000 0.813 1164 L CB -0.328 41.787 42.059 0.095 0.000 1.157 1164 L HN 0.235 nan 8.230 nan 0.000 0.436 1165 I N 4.310 124.997 120.570 0.195 0.000 2.740 1165 I HA 0.341 4.511 4.170 0.000 0.000 0.303 1165 I C -1.494 174.787 176.117 0.274 0.000 1.044 1165 I CA -0.743 60.669 61.300 0.188 0.000 1.064 1165 I CB 2.050 40.116 38.000 0.110 0.000 1.249 1165 I HN 0.503 nan 8.210 nan 0.000 0.433 1166 Y N 4.853 125.190 120.300 0.063 0.000 2.376 1166 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 1166 Y C -0.854 175.070 175.900 0.041 0.000 0.965 1166 Y CA -0.421 57.664 58.100 -0.025 0.000 1.078 1166 Y CB 1.021 39.419 38.460 -0.102 0.000 1.193 1166 Y HN 0.489 nan 8.280 nan 0.000 0.452 1167 H N 5.365 124.221 119.070 -0.357 0.000 3.087 1167 H HA 0.313 4.869 4.556 0.000 0.000 0.348 1167 H C -0.285 174.821 175.328 -0.370 0.000 1.092 1167 H CA -0.686 55.208 56.048 -0.257 0.000 1.285 1167 H CB 0.964 30.642 29.762 -0.140 0.000 1.875 1167 H HN 0.873 nan 8.280 nan 0.000 0.512 1168 R N 3.387 123.472 120.500 -0.692 0.000 3.525 1168 R HA -0.206 4.134 4.340 0.000 0.000 0.276 1168 R C 0.216 176.207 176.300 -0.516 0.000 1.116 1168 R CA 1.059 56.791 56.100 -0.613 0.000 0.745 1168 R CB -1.145 28.720 30.300 -0.725 0.000 1.185 1168 R HN 0.887 nan 8.270 nan 0.000 0.454 1169 R N -2.348 117.757 120.500 -0.658 0.000 3.878 1169 R HA -0.211 4.129 4.340 0.000 0.000 0.330 1169 R C -0.227 175.644 176.300 -0.715 0.000 1.186 1169 R CA 1.319 57.040 56.100 -0.632 0.000 0.885 1169 R CB -0.940 29.213 30.300 -0.246 0.000 1.377 1169 R HN 0.359 nan 8.270 nan 0.000 0.523 1170 Q N -0.435 118.806 119.800 -0.931 0.000 2.456 1170 Q HA 0.376 4.716 4.340 0.000 0.000 0.283 1170 Q C -0.995 174.649 176.000 -0.592 0.000 1.084 1170 Q CA -0.772 54.693 55.803 -0.564 0.000 0.801 1170 Q CB 1.440 30.020 28.738 -0.263 0.000 1.434 1170 Q HN 0.054 nan 8.270 nan 0.000 0.419 1171 Y N -0.067 120.215 120.300 -0.031 0.000 2.326 1171 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 1171 Y C 0.528 176.445 175.900 0.028 0.000 1.240 1171 Y CA 0.195 58.344 58.100 0.082 0.000 1.365 1171 Y CB 1.173 39.706 38.460 0.121 0.000 1.289 1171 Y HN 0.624 nan 8.280 nan 0.000 0.548 1172 A N 0.836 123.785 122.820 0.215 0.000 2.599 1172 A HA 0.718 5.038 4.320 0.000 0.000 0.290 1172 A C -0.793 176.859 177.584 0.112 0.000 1.101 1172 A CA -0.452 51.658 52.037 0.122 0.000 0.674 1172 A CB 1.746 20.795 19.000 0.082 0.000 1.277 1172 A HN 0.588 nan 8.150 nan 0.000 0.419 1173 T N -0.674 113.921 114.554 0.069 0.000 2.773 1173 T HA 0.761 5.111 4.350 0.000 0.000 0.278 1173 T C 0.048 174.764 174.700 0.028 0.000 1.011 1173 T CA 0.439 62.569 62.100 0.050 0.000 1.014 1173 T CB 1.314 70.204 68.868 0.037 0.000 1.293 1173 T HN 1.534 nan 8.240 nan 0.000 0.554 1174 T N 0.323 114.886 114.554 0.015 0.000 2.922 1174 T HA 0.776 5.126 4.350 0.000 0.000 0.285 1174 T C -0.107 174.592 174.700 -0.002 0.000 1.005 1174 T CA -0.815 61.286 62.100 0.001 0.000 1.061 1174 T CB 0.881 69.746 68.868 -0.004 0.000 1.007 1174 T HN 0.889 nan 8.240 nan 0.000 0.502 1175 R N 0.151 120.646 120.500 -0.008 0.000 2.846 1175 R HA 0.763 5.103 4.340 0.000 0.000 0.263 1175 R C -0.819 175.473 176.300 -0.013 0.000 1.080 1175 R CA -1.067 55.027 56.100 -0.009 0.000 0.961 1175 R CB 0.915 31.211 30.300 -0.007 0.000 1.231 1175 R HN 0.496 nan 8.270 nan 0.000 0.465 1176 S N 0.153 115.845 115.700 -0.012 0.000 2.632 1176 S HA 0.389 4.859 4.470 0.000 0.000 0.271 1176 S C 0.399 174.991 174.600 -0.014 0.000 1.260 1176 S CA -0.825 57.367 58.200 -0.014 0.000 1.010 1176 S CB 0.485 63.677 63.200 -0.012 0.000 0.965 1176 S HN 0.312 nan 8.310 nan 0.000 0.534 1177 L N 0.000 121.214 121.223 -0.016 0.000 2.949 1177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1177 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 1177 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 1177 L HN 0.000 nan 8.230 nan 0.000 0.502