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 3k86_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 0.000 175.798 175.800 -0.004 0.000 0.967 1014 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 1014 F CB 0.000 39.000 39.000 0.000 0.000 1.145 1015 E N 1.095 121.410 120.200 0.191 0.000 2.283 1015 E HA 0.446 4.796 4.350 0.000 0.000 0.278 1015 E C -0.434 176.222 176.600 0.094 0.000 1.027 1015 E CA -0.704 55.760 56.400 0.107 0.000 0.843 1015 E CB 1.465 31.208 29.700 0.071 0.000 1.062 1015 E HN 0.568 nan 8.360 nan 0.000 0.401 1016 T N -1.282 113.300 114.554 0.047 0.000 2.898 1016 T HA 0.241 4.591 4.350 0.000 0.000 0.301 1016 T C 0.783 175.491 174.700 0.013 0.000 1.049 1016 T CA -1.095 61.009 62.100 0.007 0.000 1.095 1016 T CB 0.702 69.545 68.868 -0.043 0.000 0.976 1016 T HN 0.293 nan 8.240 nan 0.000 0.539 1017 V N -0.101 119.818 119.914 0.009 0.000 3.287 1017 V HA 0.565 4.685 4.120 0.000 0.000 0.306 1017 V C 0.880 177.004 176.094 0.049 0.000 1.103 1017 V CA -0.917 61.411 62.300 0.047 0.000 1.159 1017 V CB -1.028 30.845 31.823 0.083 0.000 1.036 1017 V HN 1.302 nan 8.190 nan 0.000 0.487 1018 A N 2.372 125.246 122.820 0.090 0.000 2.462 1018 A HA 0.365 4.685 4.320 0.000 0.000 0.243 1018 A C 1.497 179.177 177.584 0.160 0.000 1.076 1018 A CA 0.511 52.617 52.037 0.114 0.000 0.773 1018 A CB -0.010 19.074 19.000 0.141 0.000 1.010 1018 A HN 1.146 nan 8.150 nan 0.000 0.493 1019 S N 0.899 116.687 115.700 0.146 0.000 2.399 1019 S HA -0.150 4.320 4.470 0.000 0.000 0.231 1019 S C 1.503 176.247 174.600 0.241 0.000 1.022 1019 S CA 1.773 60.079 58.200 0.178 0.000 0.983 1019 S CB -0.491 62.786 63.200 0.128 0.000 0.803 1019 S HN 0.751 nan 8.310 nan 0.000 0.480 1020 F N 2.357 122.366 119.950 0.099 0.000 2.186 1020 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 1020 F C 2.071 177.920 175.800 0.082 0.000 1.090 1020 F CA 1.518 59.565 58.000 0.078 0.000 1.307 1020 F CB -0.219 38.811 39.000 0.049 0.000 1.019 1020 F HN 0.103 nan 8.300 nan 0.000 0.489 1021 D N -0.272 120.309 120.400 0.302 0.000 2.117 1021 D HA -0.226 4.414 4.640 0.000 0.000 0.198 1021 D C 2.104 178.473 176.300 0.115 0.000 0.982 1021 D CA 1.203 55.325 54.000 0.203 0.000 0.828 1021 D CB -0.488 40.436 40.800 0.206 0.000 0.967 1021 D HN 0.298 nan 8.370 nan 0.000 0.464 1022 F N 1.717 121.661 119.950 -0.010 0.000 2.065 1022 F HA -0.139 4.388 4.527 0.000 0.000 0.298 1022 F C 2.304 178.056 175.800 -0.080 0.000 1.112 1022 F CA 1.691 59.670 58.000 -0.035 0.000 1.212 1022 F CB -0.291 38.696 39.000 -0.022 0.000 0.975 1022 F HN -0.124 nan 8.300 nan 0.000 0.476 1023 R N -0.150 120.262 120.500 -0.146 0.000 2.096 1023 R HA -0.184 4.157 4.340 0.000 0.000 0.235 1023 R C 1.983 178.086 176.300 -0.329 0.000 1.127 1023 R CA 1.620 57.537 56.100 -0.305 0.000 0.968 1023 R CB -0.823 29.350 30.300 -0.212 0.000 0.861 1023 R HN 0.404 nan 8.270 nan 0.000 0.440 1024 D N 0.599 120.791 120.400 -0.348 0.000 2.097 1024 D HA -0.146 4.494 4.640 0.000 0.000 0.195 1024 D C 1.857 178.044 176.300 -0.189 0.000 0.989 1024 D CA 1.608 55.432 54.000 -0.293 0.000 0.827 1024 D CB 0.007 40.661 40.800 -0.243 0.000 0.966 1024 D HN 0.205 nan 8.370 nan 0.000 0.456 1025 A N 0.157 122.882 122.820 -0.159 0.000 1.902 1025 A HA -0.094 4.226 4.320 0.000 0.000 0.217 1025 A C 2.427 179.910 177.584 -0.168 0.000 1.181 1025 A CA 1.128 53.090 52.037 -0.124 0.000 0.623 1025 A CB -0.930 18.023 19.000 -0.078 0.000 0.818 1025 A HN 0.397 nan 8.150 nan 0.000 0.443 1026 L N 0.620 121.670 121.223 -0.288 0.000 2.191 1026 L HA -0.177 4.164 4.340 0.000 0.000 0.212 1026 L C 2.869 179.645 176.870 -0.157 0.000 1.103 1026 L CA 1.438 56.109 54.840 -0.282 0.000 0.769 1026 L CB -0.426 41.361 42.059 -0.454 0.000 0.908 1026 L HN 0.641 nan 8.230 nan 0.000 0.438 1027 S N -0.679 114.926 115.700 -0.159 0.000 2.474 1027 S HA -0.136 4.335 4.470 0.000 0.000 0.235 1027 S C 1.740 176.272 174.600 -0.114 0.000 0.997 1027 S CA 0.625 58.746 58.200 -0.132 0.000 0.949 1027 S CB -0.164 62.938 63.200 -0.164 0.000 0.766 1027 S HN 0.433 nan 8.310 nan 0.000 0.517 1028 K N 0.983 121.344 120.400 -0.067 0.000 2.400 1028 K HA 0.372 4.692 4.320 0.000 0.000 0.194 1028 K C 0.874 177.558 176.600 0.139 0.000 1.033 1028 K CA 0.411 56.712 56.287 0.023 0.000 1.021 1028 K CB 0.130 32.630 32.500 -0.000 0.000 0.808 1028 K HN 0.496 nan 8.250 nan 0.000 0.505 1029 A N 1.642 124.499 122.820 0.061 0.000 2.271 1029 A HA 0.386 4.706 4.320 0.000 0.000 0.288 1029 A C 0.203 177.847 177.584 0.100 0.000 1.094 1029 A CA -0.481 51.581 52.037 0.042 0.000 0.828 1029 A CB 0.666 19.658 19.000 -0.013 0.000 1.091 1029 A HN 0.186 nan 8.150 nan 0.000 0.493 1030 S N -0.537 115.169 115.700 0.011 0.000 2.621 1030 S HA 0.858 5.328 4.470 0.000 0.000 0.302 1030 S C -0.263 174.368 174.600 0.052 0.000 1.093 1030 S CA 0.145 58.364 58.200 0.030 0.000 1.017 1030 S CB 1.555 64.687 63.200 -0.113 0.000 1.077 1030 S HN 1.616 nan 8.310 nan 0.000 0.517 1031 T N -1.643 112.972 114.554 0.101 0.000 2.883 1031 T HA 0.721 5.071 4.350 0.000 0.000 0.301 1031 T C -3.294 171.485 174.700 0.133 0.000 1.158 1031 T CA -1.825 60.336 62.100 0.102 0.000 1.007 1031 T CB 1.390 70.313 68.868 0.091 0.000 1.186 1031 T HN 0.530 nan 8.240 nan 0.000 0.499 1032 P HA 0.416 nan 4.420 nan 0.000 0.274 1032 P C -0.868 176.496 177.300 0.107 0.000 1.256 1032 P CA -0.491 62.714 63.100 0.173 0.000 0.795 1032 P CB 0.700 32.578 31.700 0.297 0.000 1.038 1033 V N 1.012 120.986 119.914 0.100 0.000 2.417 1033 V HA 0.437 4.557 4.120 0.000 0.000 0.291 1033 V C 0.746 176.793 176.094 -0.079 0.000 1.024 1033 V CA -0.225 62.094 62.300 0.032 0.000 0.861 1033 V CB 1.166 33.066 31.823 0.129 0.000 0.985 1033 V HN 0.825 nan 8.190 nan 0.000 0.436 1034 T N 1.890 116.328 114.554 -0.193 0.000 2.930 1034 T HA 0.814 5.164 4.350 0.000 0.000 0.290 1034 T C -0.858 173.723 174.700 -0.199 0.000 1.052 1034 T CA -0.790 61.128 62.100 -0.303 0.000 1.017 1034 T CB 2.025 70.530 68.868 -0.605 0.000 1.137 1034 T HN 0.270 nan 8.240 nan 0.000 0.511 1035 V N 1.660 121.460 119.914 -0.189 0.000 2.495 1035 V HA 0.543 4.664 4.120 0.000 0.000 0.298 1035 V C -0.394 175.605 176.094 -0.158 0.000 1.031 1035 V CA -0.768 61.415 62.300 -0.195 0.000 0.871 1035 V CB 1.816 33.468 31.823 -0.284 0.000 0.988 1035 V HN 0.892 nan 8.190 nan 0.000 0.432 1036 V N 4.571 124.396 119.914 -0.148 0.000 2.394 1036 V HA 0.846 4.966 4.120 0.000 0.000 0.282 1036 V C 0.396 176.446 176.094 -0.073 0.000 1.031 1036 V CA -0.124 62.128 62.300 -0.080 0.000 0.881 1036 V CB 1.324 33.105 31.823 -0.069 0.000 0.982 1036 V HN 1.026 nan 8.190 nan 0.000 0.451 1037 A N 3.806 126.614 122.820 -0.020 0.000 2.435 1037 A HA 0.978 5.298 4.320 0.000 0.000 0.296 1037 A C -0.376 177.166 177.584 -0.070 0.000 1.147 1037 A CA -0.620 51.388 52.037 -0.049 0.000 0.775 1037 A CB 2.421 21.354 19.000 -0.112 0.000 1.340 1037 A HN 0.718 nan 8.150 nan 0.000 0.427 1038 T N -0.326 114.142 114.554 -0.142 0.000 2.840 1038 T HA 0.596 4.946 4.350 0.000 0.000 0.317 1038 T C -1.356 173.213 174.700 -0.218 0.000 1.401 1038 T CA -0.584 61.438 62.100 -0.129 0.000 1.028 1038 T CB 1.200 70.046 68.868 -0.037 0.000 1.317 1038 T HN 0.954 nan 8.240 nan 0.000 0.495 1039 N N 0.480 119.086 118.700 -0.158 0.000 2.823 1039 N HA 0.661 5.401 4.740 0.000 0.000 0.251 1039 N C -0.680 174.799 175.510 -0.052 0.000 1.392 1039 N CA -0.120 52.838 53.050 -0.153 0.000 0.864 1039 N CB 1.806 40.144 38.487 -0.248 0.000 1.481 1039 N HN 1.126 nan 8.380 nan 0.000 0.508 1040 G N 0.575 109.359 108.800 -0.027 0.000 2.356 1040 G HA2 0.076 4.036 3.960 0.000 0.000 0.266 1040 G HA3 0.076 4.036 3.960 0.000 0.000 0.266 1040 G C -2.538 172.356 174.900 -0.010 0.000 1.312 1040 G CA -0.504 44.603 45.100 0.011 0.000 0.922 1040 G HN 0.388 nan 8.290 nan 0.000 0.480 1041 P HA 0.133 nan 4.420 nan 0.000 0.222 1041 P C 1.154 178.213 177.300 -0.402 0.000 1.147 1041 P CA 1.002 63.951 63.100 -0.252 0.000 0.790 1041 P CB -0.047 31.418 31.700 -0.392 0.000 0.780 1042 F N -1.098 118.844 119.950 -0.014 0.000 2.765 1042 F HA 0.386 4.913 4.527 0.000 0.000 0.302 1042 F C 1.688 177.488 175.800 0.001 0.000 1.111 1042 F CA 0.680 58.676 58.000 -0.005 0.000 1.359 1042 F CB -0.359 38.642 39.000 0.002 0.000 1.097 1042 F HN -0.021 nan 8.300 nan 0.000 0.577 1043 G N 0.643 109.494 108.800 0.085 0.000 2.549 1043 G HA2 -0.080 3.880 3.960 0.000 0.000 0.404 1043 G HA3 -0.080 3.880 3.960 0.000 0.000 0.404 1043 G C -1.765 173.136 174.900 0.001 0.000 1.292 1043 G CA -0.915 44.207 45.100 0.037 0.000 0.935 1043 G HN 0.093 nan 8.290 nan 0.000 0.512 1044 L N 0.711 121.906 121.223 -0.046 0.000 2.317 1044 L HA 0.946 5.286 4.340 0.000 0.000 0.281 1044 L C 0.476 177.290 176.870 -0.093 0.000 1.024 1044 L CA 0.720 55.440 54.840 -0.201 0.000 0.810 1044 L CB 1.145 43.021 42.059 -0.306 0.000 1.240 1044 L HN 2.353 nan 8.230 nan 0.000 0.427 1045 A N 2.733 125.494 122.820 -0.099 0.000 2.586 1045 A HA 0.896 5.217 4.320 0.000 0.000 0.291 1045 A C -0.809 176.893 177.584 0.198 0.000 1.062 1045 A CA -0.026 52.043 52.037 0.053 0.000 0.666 1045 A CB 1.064 20.064 19.000 -0.000 0.000 1.281 1045 A HN 1.215 nan 8.150 nan 0.000 0.421 1046 G N -0.884 108.061 108.800 0.243 0.000 2.601 1046 G HA2 0.779 4.739 3.960 0.000 0.000 0.291 1046 G HA3 0.779 4.739 3.960 0.000 0.000 0.291 1046 G C -1.326 173.705 174.900 0.218 0.000 1.456 1046 G CA 0.143 45.352 45.100 0.182 0.000 0.804 1046 G HN 2.102 nan 8.290 nan 0.000 0.499 1047 L N -2.259 119.015 121.223 0.084 0.000 2.622 1047 L HA 0.868 5.208 4.340 0.000 0.000 0.258 1047 L C -0.586 176.299 176.870 0.024 0.000 0.996 1047 L CA -1.049 53.861 54.840 0.117 0.000 0.858 1047 L CB 1.625 43.709 42.059 0.042 0.000 1.449 1047 L HN 0.491 nan 8.230 nan 0.000 0.411 1048 T N 0.826 115.417 114.554 0.061 0.000 2.907 1048 T HA 0.405 4.755 4.350 0.000 0.000 0.298 1048 T C -0.570 174.099 174.700 -0.050 0.000 1.017 1048 T CA -0.055 62.042 62.100 -0.006 0.000 1.118 1048 T CB 0.806 69.688 68.868 0.023 0.000 0.948 1048 T HN 0.672 nan 8.240 nan 0.000 0.531 1049 C N 3.094 122.339 119.300 -0.092 0.000 2.607 1049 C HA 0.544 5.004 4.460 0.000 0.000 0.350 1049 C C 1.116 176.033 174.990 -0.122 0.000 1.101 1049 C CA -0.538 58.423 59.018 -0.095 0.000 1.282 1049 C CB 0.364 28.041 27.740 -0.106 0.000 1.825 1049 C HN 0.989 nan 8.230 nan 0.000 0.460 1050 S N 2.947 118.592 115.700 -0.091 0.000 2.539 1050 S HA 0.349 4.819 4.470 0.000 0.000 0.221 1050 S C 0.483 175.055 174.600 -0.046 0.000 0.987 1050 S CA 0.421 58.577 58.200 -0.074 0.000 0.929 1050 S CB 0.325 63.490 63.200 -0.058 0.000 0.832 1050 S HN 1.353 nan 8.310 nan 0.000 0.492 1051 A N 1.690 124.484 122.820 -0.043 0.000 2.880 1051 A HA 0.706 5.026 4.320 0.000 0.000 0.328 1051 A C -0.452 177.108 177.584 -0.041 0.000 1.440 1051 A CA -0.485 51.538 52.037 -0.023 0.000 1.068 1051 A CB -0.055 18.944 19.000 -0.002 0.000 1.163 1051 A HN 0.338 nan 8.150 nan 0.000 0.510 1052 V N 1.239 121.132 119.914 -0.036 0.000 2.841 1052 V HA 0.634 4.754 4.120 0.000 0.000 0.310 1052 V C -0.156 175.981 176.094 0.073 0.000 1.090 1052 V CA -0.410 61.867 62.300 -0.039 0.000 0.930 1052 V CB 1.752 33.462 31.823 -0.188 0.000 1.014 1052 V HN 1.245 nan 8.190 nan 0.000 0.425 1053 C N 1.406 120.770 119.300 0.107 0.000 3.311 1053 C HA 0.853 5.314 4.460 0.000 0.000 0.325 1053 C C 0.070 175.183 174.990 0.205 0.000 1.352 1053 C CA -0.601 58.527 59.018 0.184 0.000 1.308 1053 C CB 1.223 29.032 27.740 0.114 0.000 1.619 1053 C HN 1.029 nan 8.230 nan 0.000 0.469 1054 S N 0.841 116.672 115.700 0.218 0.000 2.580 1054 S HA 0.546 5.016 4.470 0.000 0.000 0.274 1054 S C 0.398 175.075 174.600 0.129 0.000 1.329 1054 S CA -0.183 58.129 58.200 0.186 0.000 1.036 1054 S CB 1.217 64.510 63.200 0.156 0.000 0.919 1054 S HN 1.051 nan 8.310 nan 0.000 0.515 1055 V N 0.450 120.440 119.914 0.127 0.000 2.721 1055 V HA 0.222 4.342 4.120 0.000 0.000 0.236 1055 V C 0.815 176.971 176.094 0.104 0.000 1.116 1055 V CA 0.776 63.157 62.300 0.136 0.000 1.148 1055 V CB -0.224 31.726 31.823 0.213 0.000 0.886 1055 V HN 1.215 nan 8.190 nan 0.000 0.490 1056 C N -0.700 118.651 119.300 0.085 0.000 3.312 1056 C HA 0.566 5.026 4.460 0.000 0.000 0.332 1056 C C 0.287 175.295 174.990 0.030 0.000 1.340 1056 C CA -0.119 58.931 59.018 0.053 0.000 1.265 1056 C CB 1.252 29.022 27.740 0.050 0.000 1.563 1056 C HN 0.549 nan 8.230 nan 0.000 0.471 1057 D N -0.260 120.149 120.400 0.015 0.000 2.369 1057 D HA 0.111 4.751 4.640 0.000 0.000 0.211 1057 D C 0.532 176.825 176.300 -0.012 0.000 1.077 1057 D CA 0.250 54.248 54.000 -0.004 0.000 0.842 1057 D CB 0.164 40.963 40.800 -0.002 0.000 0.947 1057 D HN 0.742 nan 8.370 nan 0.000 0.509 1058 R N 1.062 121.560 120.500 -0.003 0.000 2.631 1058 R HA 0.360 4.700 4.340 0.000 0.000 0.289 1058 R C -2.738 173.560 176.300 -0.003 0.000 1.303 1058 R CA -1.216 54.880 56.100 -0.007 0.000 0.989 1058 R CB 1.312 31.608 30.300 -0.006 0.000 1.208 1058 R HN -0.074 nan 8.270 nan 0.000 0.461 1059 P HA 0.240 nan 4.420 nan 0.000 0.274 1059 P C -2.735 174.555 177.300 -0.017 0.000 1.231 1059 P CA -1.569 61.523 63.100 -0.013 0.000 0.790 1059 P CB 0.344 32.038 31.700 -0.010 0.000 0.951 1060 P HA 0.110 nan 4.420 nan 0.000 0.271 1060 P C -0.741 176.515 177.300 -0.074 0.000 1.233 1060 P CA 0.404 63.458 63.100 -0.077 0.000 0.764 1060 P CB 0.274 31.886 31.700 -0.146 0.000 0.825 1061 T N 2.626 117.169 114.554 -0.019 0.000 2.971 1061 T HA 0.450 4.800 4.350 0.000 0.000 0.304 1061 T C -0.050 174.702 174.700 0.088 0.000 1.038 1061 T CA -0.502 61.629 62.100 0.051 0.000 1.007 1061 T CB 1.475 70.418 68.868 0.125 0.000 1.055 1061 T HN 0.292 nan 8.240 nan 0.000 0.451 1062 V N 1.317 121.295 119.914 0.106 0.000 3.103 1062 V HA 0.991 5.111 4.120 0.000 0.000 0.318 1062 V C -0.992 175.125 176.094 0.037 0.000 1.114 1062 V CA -1.255 61.132 62.300 0.146 0.000 1.020 1062 V CB 1.404 33.403 31.823 0.293 0.000 1.085 1062 V HN 0.807 nan 8.190 nan 0.000 0.446 1063 L N 1.300 122.491 121.223 -0.053 0.000 2.350 1063 L HA 1.007 5.347 4.340 0.000 0.000 0.260 1063 L C -0.864 175.916 176.870 -0.150 0.000 1.015 1063 L CA -1.021 53.663 54.840 -0.260 0.000 0.821 1063 L CB 1.592 43.247 42.059 -0.673 0.000 1.370 1063 L HN 0.954 nan 8.230 nan 0.000 0.416 1064 L N -0.953 120.171 121.223 -0.165 0.000 2.434 1064 L HA 0.906 5.246 4.340 0.000 0.000 0.260 1064 L C -1.201 175.622 176.870 -0.078 0.000 0.983 1064 L CA -0.511 54.267 54.840 -0.103 0.000 0.820 1064 L CB 1.986 43.992 42.059 -0.088 0.000 1.361 1064 L HN 0.736 nan 8.230 nan 0.000 0.410 1065 C N 3.805 123.095 119.300 -0.017 0.000 2.319 1065 C HA 0.856 5.316 4.460 0.000 0.000 0.323 1065 C C 0.061 175.152 174.990 0.168 0.000 1.277 1065 C CA -0.650 58.416 59.018 0.081 0.000 1.517 1065 C CB 0.014 27.813 27.740 0.098 0.000 2.206 1065 C HN 0.833 nan 8.230 nan 0.000 0.486 1066 I N 0.644 121.262 120.570 0.079 0.000 2.730 1066 I HA 0.547 4.718 4.170 0.000 0.000 0.298 1066 I C -0.564 175.298 176.117 -0.425 0.000 1.089 1066 I CA -0.511 60.733 61.300 -0.093 0.000 1.041 1066 I CB 1.438 39.397 38.000 -0.069 0.000 1.235 1066 I HN 0.434 nan 8.210 nan 0.000 0.423 1067 N N 4.151 122.445 118.700 -0.677 0.000 2.475 1067 N HA 0.079 4.819 4.740 0.000 0.000 0.267 1067 N C 1.017 176.362 175.510 -0.276 0.000 1.169 1067 N CA -0.091 52.532 53.050 -0.711 0.000 0.947 1067 N CB 1.234 39.444 38.487 -0.462 0.000 1.061 1067 N HN 0.855 nan 8.380 nan 0.000 0.466 1068 R N 3.339 123.731 120.500 -0.181 0.000 2.285 1068 R HA -0.090 4.251 4.340 0.000 0.000 0.213 1068 R C 1.251 177.517 176.300 -0.057 0.000 1.068 1068 R CA 1.149 57.197 56.100 -0.085 0.000 1.004 1068 R CB -0.186 30.086 30.300 -0.046 0.000 0.873 1068 R HN 0.562 nan 8.270 nan 0.000 0.467 1069 K N 1.272 121.636 120.400 -0.060 0.000 2.432 1069 K HA 0.006 4.327 4.320 0.000 0.000 0.196 1069 K C 0.418 177.015 176.600 -0.006 0.000 1.038 1069 K CA 0.694 56.965 56.287 -0.026 0.000 0.986 1069 K CB 0.146 32.636 32.500 -0.018 0.000 0.782 1069 K HN 0.212 nan 8.250 nan 0.000 0.485 1070 S N -0.356 115.340 115.700 -0.006 0.000 2.617 1070 S HA 0.006 4.476 4.470 0.000 0.000 0.269 1070 S C 0.950 175.616 174.600 0.110 0.000 1.292 1070 S CA -0.928 57.298 58.200 0.044 0.000 1.010 1070 S CB 0.566 63.780 63.200 0.024 0.000 0.944 1070 S HN 0.357 nan 8.310 nan 0.000 0.536 1071 Y N 2.233 122.526 120.300 -0.013 0.000 2.040 1071 Y HA -0.286 4.264 4.550 -0.000 0.000 0.275 1071 Y C 2.521 178.421 175.900 0.000 0.000 1.171 1071 Y CA 1.716 59.814 58.100 -0.003 0.000 1.123 1071 Y CB -0.838 37.625 38.460 0.005 0.000 0.963 1071 Y HN 0.871 nan 8.280 nan 0.000 0.493 1072 A N 0.373 123.321 122.820 0.214 0.000 1.933 1072 A HA -0.151 4.169 4.320 0.000 0.000 0.218 1072 A C 2.320 179.953 177.584 0.082 0.000 1.175 1072 A CA 1.580 53.682 52.037 0.109 0.000 0.628 1072 A CB -1.346 17.667 19.000 0.022 0.000 0.814 1072 A HN 0.665 nan 8.150 nan 0.000 0.444 1073 A N -0.272 122.578 122.820 0.050 0.000 1.883 1073 A HA 0.073 4.393 4.320 0.000 0.000 0.217 1073 A C 2.445 180.030 177.584 0.002 0.000 1.186 1073 A CA 2.038 54.079 52.037 0.006 0.000 0.624 1073 A CB -1.491 17.494 19.000 -0.025 0.000 0.822 1073 A HN 0.752 nan 8.150 nan 0.000 0.444 1074 G N 0.075 108.886 108.800 0.019 0.000 2.476 1074 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 1074 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 1074 G C 1.369 176.244 174.900 -0.042 0.000 1.164 1074 G CA 1.301 46.390 45.100 -0.019 0.000 0.768 1074 G HN 0.375 nan 8.290 nan 0.000 0.560 1075 I N 0.879 121.476 120.570 0.045 0.000 2.286 1075 I HA 0.006 4.176 4.170 0.000 0.000 0.245 1075 I C 2.829 178.947 176.117 0.003 0.000 1.104 1075 I CA 0.443 61.777 61.300 0.056 0.000 1.397 1075 I CB -1.087 37.015 38.000 0.170 0.000 1.072 1075 I HN 0.171 nan 8.210 nan 0.000 0.417 1076 I N 0.984 121.559 120.570 0.009 0.000 2.118 1076 I HA -0.350 3.820 4.170 0.000 0.000 0.241 1076 I C 2.486 178.582 176.117 -0.035 0.000 1.070 1076 I CA 1.666 62.964 61.300 -0.004 0.000 1.327 1076 I CB -0.340 37.660 38.000 0.001 0.000 1.034 1076 I HN 0.183 nan 8.210 nan 0.000 0.405 1077 K N -0.030 120.333 120.400 -0.063 0.000 2.148 1077 K HA -0.087 4.233 4.320 0.000 0.000 0.204 1077 K C 2.263 178.767 176.600 -0.159 0.000 1.050 1077 K CA 1.425 57.662 56.287 -0.083 0.000 0.942 1077 K CB -0.093 32.361 32.500 -0.076 0.000 0.724 1077 K HN 0.168 nan 8.250 nan 0.000 0.446 1078 S N 0.806 116.323 115.700 -0.306 0.000 2.395 1078 S HA -0.030 4.440 4.470 0.000 0.000 0.225 1078 S C 1.478 175.857 174.600 -0.368 0.000 1.027 1078 S CA 0.856 58.685 58.200 -0.618 0.000 0.965 1078 S CB -0.199 62.133 63.200 -1.446 0.000 0.812 1078 S HN 0.340 nan 8.310 nan 0.000 0.482 1079 N N 0.577 119.225 118.700 -0.086 0.000 2.166 1079 N HA -0.039 4.701 4.740 0.000 0.000 0.186 1079 N C 1.361 176.917 175.510 0.077 0.000 1.019 1079 N CA 0.710 53.847 53.050 0.145 0.000 0.856 1079 N CB -0.110 38.450 38.487 0.121 0.000 0.993 1079 N HN 0.495 nan 8.380 nan 0.000 0.426 1080 G N 0.002 108.814 108.800 0.020 0.000 2.184 1080 G HA2 -0.273 3.688 3.960 0.000 0.000 0.264 1080 G HA3 -0.273 3.688 3.960 0.000 0.000 0.264 1080 G C 0.041 174.971 174.900 0.051 0.000 0.975 1080 G CA 0.746 45.864 45.100 0.031 0.000 0.642 1080 G HN 0.443 nan 8.290 nan 0.000 0.536 1081 V N -2.173 117.776 119.914 0.059 0.000 3.078 1081 V HA 0.983 5.103 4.120 0.000 0.000 0.311 1081 V C -0.333 175.809 176.094 0.080 0.000 1.138 1081 V CA -0.596 61.751 62.300 0.080 0.000 1.007 1081 V CB 1.969 33.846 31.823 0.091 0.000 1.045 1081 V HN 1.656 nan 8.190 nan 0.000 0.432 1082 L N 0.268 121.567 121.223 0.127 0.000 2.775 1082 L HA 0.974 5.314 4.340 0.000 0.000 0.263 1082 L C -0.407 176.629 176.870 0.278 0.000 1.017 1082 L CA -0.423 54.493 54.840 0.127 0.000 0.891 1082 L CB 1.380 43.488 42.059 0.081 0.000 1.482 1082 L HN 1.074 nan 8.230 nan 0.000 0.410 1083 S N -0.305 115.582 115.700 0.312 0.000 2.578 1083 S HA 0.949 5.419 4.470 0.000 0.000 0.301 1083 S C -0.636 174.127 174.600 0.271 0.000 1.091 1083 S CA -0.739 57.807 58.200 0.577 0.000 1.032 1083 S CB 1.928 65.642 63.200 0.856 0.000 1.064 1083 S HN 0.746 nan 8.310 nan 0.000 0.508 1084 V N 2.720 122.773 119.914 0.232 0.000 2.448 1084 V HA 0.508 4.628 4.120 0.000 0.000 0.295 1084 V C -0.756 175.336 176.094 -0.003 0.000 1.025 1084 V CA -0.768 61.531 62.300 -0.002 0.000 0.859 1084 V CB 1.343 33.110 31.823 -0.094 0.000 0.988 1084 V HN 0.957 nan 8.190 nan 0.000 0.431 1085 N N 4.331 122.961 118.700 -0.115 0.000 2.573 1085 N HA 0.251 4.991 4.740 0.000 0.000 0.262 1085 N C -1.016 174.451 175.510 -0.072 0.000 1.029 1085 N CA -0.410 52.633 53.050 -0.012 0.000 0.882 1085 N CB 1.644 40.122 38.487 -0.015 0.000 1.204 1085 N HN 0.658 nan 8.380 nan 0.000 0.519 1086 W N 2.853 124.077 121.300 -0.126 0.000 2.419 1086 W HA 0.175 4.835 4.660 0.000 0.000 0.312 1086 W C 0.051 176.518 176.519 -0.087 0.000 1.323 1086 W CA -0.280 57.008 57.345 -0.095 0.000 1.293 1086 W CB 0.720 30.113 29.460 -0.111 0.000 1.324 1086 W HN 0.214 nan 8.180 nan 0.000 0.512 1087 L N 3.051 124.331 121.223 0.094 0.000 2.418 1087 L HA 0.364 4.704 4.340 0.000 0.000 0.265 1087 L C 0.712 177.611 176.870 0.048 0.000 1.143 1087 L CA -0.248 54.607 54.840 0.025 0.000 0.809 1087 L CB 0.505 42.559 42.059 -0.008 0.000 1.124 1087 L HN 0.423 nan 8.230 nan 0.000 0.456 1088 A N 2.014 124.838 122.820 0.006 0.000 2.264 1088 A HA 0.662 4.982 4.320 0.000 0.000 0.304 1088 A C 1.152 178.734 177.584 -0.003 0.000 1.100 1088 A CA 0.131 52.172 52.037 0.007 0.000 0.839 1088 A CB 0.386 19.379 19.000 -0.012 0.000 1.121 1088 A HN 0.928 nan 8.150 nan 0.000 0.496 1089 A N 0.420 123.242 122.820 0.004 0.000 1.948 1089 A HA -0.001 4.319 4.320 0.000 0.000 0.220 1089 A C 1.874 179.442 177.584 -0.026 0.000 1.177 1089 A CA 2.258 54.296 52.037 0.002 0.000 0.636 1089 A CB -1.049 17.956 19.000 0.009 0.000 0.815 1089 A HN 1.569 nan 8.150 nan 0.000 0.449 1090 G N -1.640 107.140 108.800 -0.033 0.000 3.124 1090 G HA2 0.212 4.172 3.960 0.000 0.000 0.212 1090 G HA3 0.212 4.172 3.960 0.000 0.000 0.212 1090 G C 0.856 175.715 174.900 -0.068 0.000 1.181 1090 G CA 0.204 45.277 45.100 -0.045 0.000 0.803 1090 G HN 0.638 nan 8.290 nan 0.000 0.529 1091 Q N -0.178 119.571 119.800 -0.086 0.000 2.165 1091 Q HA 0.379 4.720 4.340 0.000 0.000 0.245 1091 Q C 2.037 177.941 176.000 -0.160 0.000 0.841 1091 Q CA -0.106 55.638 55.803 -0.098 0.000 1.078 1091 Q CB 1.089 29.779 28.738 -0.081 0.000 1.169 1091 Q HN 0.336 nan 8.270 nan 0.000 0.475 1092 A N 0.569 123.232 122.820 -0.262 0.000 1.978 1092 A HA -0.156 4.164 4.320 0.000 0.000 0.220 1092 A C 2.097 179.484 177.584 -0.328 0.000 1.170 1092 A CA 1.536 53.249 52.037 -0.539 0.000 0.636 1092 A CB -0.518 18.050 19.000 -0.721 0.000 0.810 1092 A HN 0.341 nan 8.150 nan 0.000 0.448 1093 V N 0.191 120.005 119.914 -0.166 0.000 2.407 1093 V HA -0.213 3.907 4.120 0.000 0.000 0.248 1093 V C 2.180 178.258 176.094 -0.027 0.000 1.055 1093 V CA 2.112 64.362 62.300 -0.082 0.000 1.049 1093 V CB -0.432 31.362 31.823 -0.049 0.000 0.662 1093 V HN 0.587 nan 8.190 nan 0.000 0.455 1094 I N 0.114 120.685 120.570 0.003 0.000 2.226 1094 I HA -0.207 3.963 4.170 0.000 0.000 0.245 1094 I C 2.767 179.000 176.117 0.193 0.000 1.100 1094 I CA 1.920 63.302 61.300 0.137 0.000 1.374 1094 I CB -0.692 37.381 38.000 0.121 0.000 1.057 1094 I HN 0.425 nan 8.210 nan 0.000 0.413 1095 S N 0.274 116.011 115.700 0.061 0.000 2.370 1095 S HA -0.221 4.249 4.470 0.000 0.000 0.226 1095 S C 2.095 176.769 174.600 0.123 0.000 1.033 1095 S CA 1.359 59.616 58.200 0.094 0.000 1.011 1095 S CB -0.130 63.104 63.200 0.057 0.000 0.852 1095 S HN 0.365 nan 8.310 nan 0.000 0.457 1096 Q N 0.467 120.311 119.800 0.074 0.000 2.061 1096 Q HA -0.092 4.249 4.340 0.000 0.000 0.204 1096 Q C 2.436 178.443 176.000 0.012 0.000 0.984 1096 Q CA 2.038 57.889 55.803 0.080 0.000 0.846 1096 Q CB -1.416 27.355 28.738 0.055 0.000 0.902 1096 Q HN 0.587 nan 8.270 nan 0.000 0.421 1097 T N 0.828 115.359 114.554 -0.038 0.000 2.684 1097 T HA -0.122 4.228 4.350 0.000 0.000 0.267 1097 T C 1.414 175.938 174.700 -0.294 0.000 1.036 1097 T CA 1.163 63.145 62.100 -0.195 0.000 1.148 1097 T CB -0.310 68.381 68.868 -0.296 0.000 0.863 1097 T HN 0.155 nan 8.240 nan 0.000 0.436 1098 F N 0.805 120.701 119.950 -0.090 0.000 2.811 1098 F HA 0.354 4.882 4.527 0.001 0.000 0.301 1098 F C 2.110 177.860 175.800 -0.082 0.000 1.151 1098 F CA -0.102 57.831 58.000 -0.112 0.000 1.412 1098 F CB -0.124 38.815 39.000 -0.103 0.000 1.113 1098 F HN 0.117 nan 8.300 nan 0.000 0.579 1099 A N -0.661 122.196 122.820 0.061 0.000 2.308 1099 A HA 0.503 4.823 4.320 0.000 0.000 0.217 1099 A C 1.934 179.510 177.584 -0.014 0.000 1.216 1099 A CA 0.666 52.714 52.037 0.019 0.000 0.864 1099 A CB -0.734 18.273 19.000 0.012 0.000 0.902 1099 A HN 0.494 nan 8.150 nan 0.000 0.499 1100 G N -1.303 107.467 108.800 -0.051 0.000 2.175 1100 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 1100 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 1100 G C 0.225 175.096 174.900 -0.048 0.000 0.982 1100 G CA 0.030 45.093 45.100 -0.063 0.000 0.641 1100 G HN 0.763 nan 8.290 nan 0.000 0.527 1101 V N 0.859 120.753 119.914 -0.032 0.000 2.540 1101 V HA 0.426 4.547 4.120 0.000 0.000 0.297 1101 V C 1.941 178.013 176.094 -0.037 0.000 1.024 1101 V CA 1.679 63.970 62.300 -0.016 0.000 1.105 1101 V CB 0.609 32.443 31.823 0.018 0.000 0.938 1101 V HN 1.982 nan 8.190 nan 0.000 0.482 1102 G N 3.967 112.751 108.800 -0.028 0.000 2.179 1102 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 1102 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 1102 G C 0.484 175.355 174.900 -0.049 0.000 0.977 1102 G CA 0.308 45.386 45.100 -0.036 0.000 0.641 1102 G HN 1.426 nan 8.290 nan 0.000 0.533 1103 S N -1.841 113.825 115.700 -0.056 0.000 3.631 1103 S HA -0.206 4.264 4.470 0.000 0.000 0.366 1103 S C 0.677 175.230 174.600 -0.078 0.000 0.993 1103 S CA 0.654 58.820 58.200 -0.057 0.000 1.167 1103 S CB -1.444 61.737 63.200 -0.031 0.000 0.909 1103 S HN 1.609 nan 8.310 nan 0.000 0.478 1104 V N 2.186 122.027 119.914 -0.122 0.000 2.479 1104 V HA 0.168 4.288 4.120 0.000 0.000 0.281 1104 V C -1.491 174.511 176.094 -0.154 0.000 1.031 1104 V CA -1.412 60.800 62.300 -0.147 0.000 1.038 1104 V CB 0.174 31.869 31.823 -0.215 0.000 0.981 1104 V HN 0.178 nan 8.190 nan 0.000 0.478 1105 P HA 0.015 nan 4.420 nan 0.000 0.265 1105 P C 0.730 177.957 177.300 -0.122 0.000 1.187 1105 P CA -0.089 62.969 63.100 -0.070 0.000 0.766 1105 P CB 0.456 32.140 31.700 -0.026 0.000 0.820 1106 M N 3.740 123.254 119.600 -0.144 0.000 2.089 1106 M HA -0.233 4.247 4.480 0.000 0.000 0.257 1106 M C 1.275 177.513 176.300 -0.104 0.000 1.071 1106 M CA 2.029 57.172 55.300 -0.261 0.000 1.096 1106 M CB -0.894 31.324 32.600 -0.637 0.000 1.330 1106 M HN 0.364 nan 8.290 nan 0.000 0.403 1107 E N -0.689 119.501 120.200 -0.016 0.000 2.511 1107 E HA -0.113 4.237 4.350 0.000 0.000 0.196 1107 E C 1.104 177.736 176.600 0.054 0.000 1.066 1107 E CA 0.521 56.955 56.400 0.056 0.000 0.871 1107 E CB -0.105 29.625 29.700 0.051 0.000 0.863 1107 E HN 0.676 nan 8.360 nan 0.000 0.520 1108 E N 0.090 120.278 120.200 -0.020 0.000 2.474 1108 E HA 0.048 4.398 4.350 0.000 0.000 0.195 1108 E C 1.355 177.890 176.600 -0.109 0.000 1.039 1108 E CA -0.114 56.263 56.400 -0.039 0.000 0.881 1108 E CB 0.338 30.005 29.700 -0.055 0.000 0.970 1108 E HN -0.010 nan 8.360 nan 0.000 0.486 1109 R N -0.590 119.785 120.500 -0.208 0.000 2.275 1109 R HA 0.066 4.406 4.340 0.000 0.000 0.199 1109 R C 0.399 176.380 176.300 -0.533 0.000 0.989 1109 R CA 0.640 56.404 56.100 -0.561 0.000 1.016 1109 R CB 0.255 29.902 30.300 -1.088 0.000 0.918 1109 R HN 0.061 nan 8.270 nan 0.000 0.473 1110 F N -0.770 119.098 119.950 -0.136 0.000 2.684 1110 F HA 0.359 4.886 4.527 0.000 0.000 0.298 1110 F C 1.582 177.411 175.800 0.047 0.000 1.120 1110 F CA -0.365 57.544 58.000 -0.151 0.000 1.332 1110 F CB 0.227 39.034 39.000 -0.323 0.000 0.986 1110 F HN -0.026 nan 8.300 nan 0.000 0.524 1111 A N 0.204 123.126 122.820 0.169 0.000 1.873 1111 A HA -0.236 4.084 4.320 0.000 0.000 0.218 1111 A C 1.049 178.741 177.584 0.181 0.000 1.193 1111 A CA 1.921 54.043 52.037 0.140 0.000 0.629 1111 A CB -1.054 17.993 19.000 0.078 0.000 0.826 1111 A HN 0.527 nan 8.150 nan 0.000 0.447 1112 D N -2.380 118.158 120.400 0.229 0.000 2.377 1112 D HA 0.209 4.849 4.640 0.000 0.000 0.245 1112 D C 0.773 177.200 176.300 0.212 0.000 1.196 1112 D CA -0.463 53.649 54.000 0.187 0.000 0.962 1112 D CB 0.538 41.416 40.800 0.130 0.000 1.127 1112 D HN -0.006 nan 8.370 nan 0.000 0.471 1113 K N 0.605 121.081 120.400 0.126 0.000 2.486 1113 K HA -0.013 4.307 4.320 0.000 0.000 0.194 1113 K C 1.869 178.520 176.600 0.085 0.000 1.033 1113 K CA 0.554 56.905 56.287 0.107 0.000 1.004 1113 K CB -0.539 32.000 32.500 0.065 0.000 0.798 1113 K HN 0.712 nan 8.250 nan 0.000 0.495 1114 G N 0.011 108.833 108.800 0.037 0.000 2.470 1114 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 1114 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 1114 G C 0.005 174.824 174.900 -0.135 0.000 1.121 1114 G CA 0.022 45.064 45.100 -0.096 0.000 0.766 1114 G HN 0.209 nan 8.290 nan 0.000 0.553 1115 W N 0.961 122.316 121.300 0.092 0.000 2.316 1115 W HA 0.585 5.245 4.660 -0.000 0.000 0.308 1115 W C 0.006 176.567 176.519 0.069 0.000 1.106 1115 W CA -0.794 56.617 57.345 0.110 0.000 1.262 1115 W CB 1.062 30.654 29.460 0.221 0.000 1.233 1115 W HN -0.104 nan 8.180 nan 0.000 0.447 1116 Q N 1.344 121.309 119.800 0.274 0.000 2.495 1116 Q HA 0.378 4.718 4.340 0.000 0.000 0.287 1116 Q C 0.004 176.100 176.000 0.159 0.000 1.078 1116 Q CA -0.823 55.086 55.803 0.176 0.000 0.793 1116 Q CB 1.894 30.712 28.738 0.134 0.000 1.459 1116 Q HN 0.496 nan 8.270 nan 0.000 0.422 1117 T N -2.149 112.473 114.554 0.113 0.000 2.882 1117 T HA 0.676 5.026 4.350 0.000 0.000 0.287 1117 T C 0.987 175.820 174.700 0.222 0.000 1.014 1117 T CA -0.339 61.838 62.100 0.128 0.000 1.049 1117 T CB 0.658 69.568 68.868 0.069 0.000 1.001 1117 T HN 0.542 nan 8.240 nan 0.000 0.525 1118 I N 0.065 120.830 120.570 0.325 0.000 3.882 1118 I HA 0.355 4.525 4.170 0.000 0.000 0.252 1118 I C 2.292 178.498 176.117 0.148 0.000 1.087 1118 I CA -0.162 61.263 61.300 0.207 0.000 1.764 1118 I CB -0.542 37.541 38.000 0.137 0.000 1.620 1118 I HN 0.730 nan 8.210 nan 0.000 0.437 1119 A N 0.417 123.335 122.820 0.163 0.000 1.999 1119 A HA 0.053 4.373 4.320 0.000 0.000 0.200 1119 A C 2.031 179.689 177.584 0.124 0.000 1.363 1119 A CA 1.102 53.203 52.037 0.107 0.000 0.844 1119 A CB -0.668 18.365 19.000 0.055 0.000 0.954 1119 A HN 0.431 nan 8.150 nan 0.000 0.481 1120 T N -4.621 110.046 114.554 0.188 0.000 3.057 1120 T HA 0.408 4.758 4.350 0.000 0.000 0.254 1120 T C 1.496 176.257 174.700 0.101 0.000 1.094 1120 T CA 1.316 63.500 62.100 0.141 0.000 1.088 1120 T CB 0.453 69.423 68.868 0.170 0.000 0.934 1120 T HN 1.689 nan 8.240 nan 0.000 0.497 1121 G N 1.359 110.220 108.800 0.102 0.000 2.232 1121 G HA2 -0.027 3.933 3.960 0.000 0.000 0.226 1121 G HA3 -0.027 3.933 3.960 0.000 0.000 0.226 1121 G C 0.409 175.267 174.900 -0.070 0.000 0.996 1121 G CA -0.143 44.968 45.100 0.017 0.000 0.626 1121 G HN 1.168 nan 8.290 nan 0.000 0.509 1122 A N 1.525 124.299 122.820 -0.077 0.000 2.531 1122 A HA 0.573 4.893 4.320 0.000 0.000 0.236 1122 A C -1.746 175.446 177.584 -0.652 0.000 1.062 1122 A CA -0.097 51.759 52.037 -0.302 0.000 0.760 1122 A CB 0.009 18.898 19.000 -0.186 0.000 0.995 1122 A HN 0.213 nan 8.150 nan 0.000 0.501 1123 P HA 0.281 nan 4.420 nan 0.000 0.276 1123 P C -1.189 175.933 177.300 -0.296 0.000 1.235 1123 P CA 0.438 63.345 63.100 -0.322 0.000 0.772 1123 P CB 0.201 31.693 31.700 -0.347 0.000 0.871 1124 Y N 1.600 122.153 120.300 0.422 0.000 2.377 1124 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 1124 Y C 0.962 176.939 175.900 0.128 0.000 1.011 1124 Y CA -1.089 57.184 58.100 0.287 0.000 1.093 1124 Y CB 1.445 39.986 38.460 0.136 0.000 1.201 1124 Y HN 0.183 nan 8.280 nan 0.000 0.455 1125 R N 3.201 123.636 120.500 -0.108 0.000 2.272 1125 R HA 0.213 4.553 4.340 0.000 0.000 0.334 1125 R C 0.363 176.503 176.300 -0.266 0.000 1.117 1125 R CA 0.052 55.761 56.100 -0.650 0.000 0.966 1125 R CB 0.078 29.780 30.300 -0.996 0.000 1.049 1125 R HN 0.657 nan 8.270 nan 0.000 0.477 1126 M N 1.936 121.429 119.600 -0.179 0.000 2.476 1126 M HA -0.031 4.449 4.480 0.000 0.000 0.262 1126 M C 0.300 176.546 176.300 -0.090 0.000 1.079 1126 M CA 0.915 56.170 55.300 -0.076 0.000 1.104 1126 M CB -0.396 32.190 32.600 -0.023 0.000 1.409 1126 M HN 0.517 nan 8.290 nan 0.000 0.467 1127 D N -0.224 120.092 120.400 -0.138 0.000 2.388 1127 D HA 0.305 4.945 4.640 0.000 0.000 0.221 1127 D C 0.330 176.565 176.300 -0.108 0.000 1.133 1127 D CA -0.158 53.780 54.000 -0.103 0.000 0.831 1127 D CB -0.327 40.414 40.800 -0.099 0.000 0.962 1127 D HN 0.059 nan 8.370 nan 0.000 0.502 1128 A N 0.285 123.027 122.820 -0.131 0.000 2.332 1128 A HA 0.594 4.914 4.320 0.000 0.000 0.258 1128 A C 1.735 179.302 177.584 -0.028 0.000 1.087 1128 A CA 0.064 52.048 52.037 -0.089 0.000 0.802 1128 A CB 0.622 19.563 19.000 -0.098 0.000 1.042 1128 A HN 0.206 nan 8.150 nan 0.000 0.489 1129 A N 0.897 123.726 122.820 0.014 0.000 1.948 1129 A HA 0.235 4.555 4.320 0.000 0.000 0.220 1129 A C 0.765 178.389 177.584 0.067 0.000 1.177 1129 A CA 2.095 54.156 52.037 0.039 0.000 0.636 1129 A CB -0.419 18.604 19.000 0.039 0.000 0.815 1129 A HN 1.177 nan 8.150 nan 0.000 0.449 1130 V N -1.160 118.757 119.914 0.004 0.000 2.777 1130 V HA 0.540 4.660 4.120 0.000 0.000 0.306 1130 V C -0.788 175.225 176.094 -0.135 0.000 1.112 1130 V CA -0.367 61.812 62.300 -0.201 0.000 0.917 1130 V CB 1.844 33.392 31.823 -0.458 0.000 1.018 1130 V HN 0.241 nan 8.190 nan 0.000 0.426 1131 S N 4.068 119.604 115.700 -0.274 0.000 2.605 1131 S HA 0.829 5.299 4.470 0.000 0.000 0.308 1131 S C -1.540 173.009 174.600 -0.086 0.000 1.113 1131 S CA -0.308 57.840 58.200 -0.087 0.000 1.049 1131 S CB 0.595 63.786 63.200 -0.014 0.000 1.001 1131 S HN 0.380 nan 8.310 nan 0.000 0.480 1132 F N 2.850 122.829 119.950 0.049 0.000 2.458 1132 F HA 0.456 4.983 4.527 0.000 0.000 0.336 1132 F C 0.341 176.018 175.800 -0.204 0.000 1.114 1132 F CA -1.538 56.432 58.000 -0.050 0.000 0.987 1132 F CB 1.616 40.690 39.000 0.123 0.000 1.130 1132 F HN 0.493 nan 8.300 nan 0.000 0.458 1133 D N 2.406 122.650 120.400 -0.260 0.000 2.198 1133 D HA 0.552 5.193 4.640 0.000 0.000 0.245 1133 D C -1.178 175.108 176.300 -0.024 0.000 1.079 1133 D CA 0.082 53.809 54.000 -0.455 0.000 0.854 1133 D CB 1.103 41.421 40.800 -0.803 0.000 1.148 1133 D HN 0.481 nan 8.370 nan 0.000 0.456 1134 C N 1.587 120.962 119.300 0.125 0.000 2.994 1134 C HA 0.744 5.204 4.460 0.000 0.000 0.305 1134 C C -0.207 174.841 174.990 0.096 0.000 1.251 1134 C CA -0.865 58.205 59.018 0.088 0.000 1.478 1134 C CB 1.533 29.339 27.740 0.109 0.000 1.922 1134 C HN 0.728 nan 8.230 nan 0.000 0.472 1135 T N -0.709 113.883 114.554 0.065 0.000 2.855 1135 T HA 0.694 5.044 4.350 0.000 0.000 0.281 1135 T C -0.499 174.240 174.700 0.064 0.000 1.007 1135 T CA -0.427 61.711 62.100 0.063 0.000 1.009 1135 T CB 0.668 69.564 68.868 0.048 0.000 0.983 1135 T HN 0.523 nan 8.240 nan 0.000 0.455 1136 I N 2.753 123.362 120.570 0.064 0.000 2.533 1136 I HA 0.301 4.471 4.170 0.000 0.000 0.284 1136 I C 1.279 177.439 176.117 0.072 0.000 1.109 1136 I CA -0.329 61.014 61.300 0.072 0.000 1.412 1136 I CB 1.040 39.075 38.000 0.057 0.000 1.396 1136 I HN 0.986 nan 8.210 nan 0.000 0.543 1137 A N 6.033 128.911 122.820 0.097 0.000 2.108 1137 A HA 0.182 4.502 4.320 0.000 0.000 0.206 1137 A C 0.657 178.279 177.584 0.063 0.000 1.212 1137 A CA 0.285 52.365 52.037 0.072 0.000 0.843 1137 A CB 0.233 19.278 19.000 0.075 0.000 0.902 1137 A HN 0.843 nan 8.150 nan 0.000 0.477 1138 N N -1.170 117.603 118.700 0.122 0.000 2.935 1138 N HA 0.434 5.174 4.740 0.000 0.000 0.248 1138 N C -2.290 173.358 175.510 0.230 0.000 1.276 1138 N CA -0.516 52.591 53.050 0.094 0.000 0.906 1138 N CB 1.151 39.594 38.487 -0.074 0.000 1.564 1138 N HN 0.037 nan 8.380 nan 0.000 0.500 1139 I N 2.110 122.782 120.570 0.170 0.000 2.534 1139 I HA 0.354 4.524 4.170 0.000 0.000 0.288 1139 I C -0.838 175.388 176.117 0.181 0.000 1.077 1139 I CA -0.843 60.579 61.300 0.203 0.000 1.051 1139 I CB 2.210 40.274 38.000 0.106 0.000 1.234 1139 I HN 0.168 nan 8.210 nan 0.000 0.425 1140 V N 4.776 124.840 119.914 0.250 0.000 2.409 1140 V HA 0.320 4.440 4.120 0.000 0.000 0.291 1140 V C -0.462 175.713 176.094 0.134 0.000 1.020 1140 V CA -0.695 61.718 62.300 0.188 0.000 0.848 1140 V CB 1.777 33.758 31.823 0.264 0.000 0.990 1140 V HN 0.586 nan 8.190 nan 0.000 0.430 1141 D N 3.564 124.019 120.400 0.091 0.000 2.264 1141 D HA 0.500 5.140 4.640 0.000 0.000 0.250 1141 D C -0.641 175.703 176.300 0.073 0.000 1.113 1141 D CA 0.133 54.179 54.000 0.077 0.000 0.871 1141 D CB 2.293 43.125 40.800 0.054 0.000 1.167 1141 D HN 0.296 nan 8.370 nan 0.000 0.447 1142 V N 1.773 121.736 119.914 0.082 0.000 2.612 1142 V HA 0.522 4.642 4.120 0.000 0.000 0.301 1142 V C 0.956 177.093 176.094 0.071 0.000 1.059 1142 V CA -0.466 61.872 62.300 0.064 0.000 0.886 1142 V CB 1.163 33.020 31.823 0.056 0.000 1.007 1142 V HN 0.854 nan 8.190 nan 0.000 0.426 1143 G N 4.834 113.664 108.800 0.049 0.000 2.652 1143 G HA2 -0.338 3.622 3.960 0.000 0.000 0.318 1143 G HA3 -0.338 3.622 3.960 0.000 0.000 0.318 1143 G C 1.176 176.134 174.900 0.096 0.000 1.295 1143 G CA 1.094 46.227 45.100 0.056 0.000 0.999 1143 G HN 1.667 nan 8.290 nan 0.000 0.548 1144 S N -0.090 115.705 115.700 0.158 0.000 2.561 1144 S HA 0.249 4.719 4.470 0.000 0.000 0.225 1144 S C 0.771 175.469 174.600 0.163 0.000 0.977 1144 S CA 1.453 59.753 58.200 0.167 0.000 0.926 1144 S CB 0.031 63.359 63.200 0.212 0.000 0.769 1144 S HN 0.813 nan 8.310 nan 0.000 0.533 1145 H N 0.910 119.992 119.070 0.019 0.000 2.529 1145 H HA 0.647 5.203 4.556 0.000 0.000 0.348 1145 H C -0.659 174.679 175.328 0.017 0.000 1.152 1145 H CA -0.701 55.358 56.048 0.017 0.000 1.202 1145 H CB 1.682 31.455 29.762 0.018 0.000 1.562 1145 H HN 0.040 nan 8.280 nan 0.000 0.515 1146 S N 1.603 117.344 115.700 0.069 0.000 2.457 1146 S HA 0.297 4.767 4.470 0.000 0.000 0.289 1146 S C -0.398 174.240 174.600 0.063 0.000 1.163 1146 S CA -0.785 57.450 58.200 0.059 0.000 1.078 1146 S CB 0.646 63.858 63.200 0.019 0.000 0.987 1146 S HN 0.305 nan 8.310 nan 0.000 0.482 1147 V N 5.666 125.620 119.914 0.067 0.000 2.334 1147 V HA 0.353 4.473 4.120 0.000 0.000 0.267 1147 V C -0.132 175.942 176.094 -0.033 0.000 1.040 1147 V CA -0.338 61.952 62.300 -0.017 0.000 0.866 1147 V CB 0.203 32.019 31.823 -0.012 0.000 1.019 1147 V HN 0.748 nan 8.190 nan 0.000 0.468 1148 I N 5.470 125.981 120.570 -0.098 0.000 2.321 1148 I HA 0.415 4.585 4.170 0.000 0.000 0.291 1148 I C -0.513 175.529 176.117 -0.125 0.000 0.998 1148 I CA -0.195 61.099 61.300 -0.010 0.000 1.227 1148 I CB 1.150 39.153 38.000 0.004 0.000 1.368 1148 I HN 0.393 nan 8.210 nan 0.000 0.466 1149 F N 5.226 125.196 119.950 0.034 0.000 2.411 1149 F HA 0.607 5.134 4.527 0.000 0.000 0.350 1149 F C 0.577 176.396 175.800 0.032 0.000 1.114 1149 F CA -0.380 57.642 58.000 0.036 0.000 1.135 1149 F CB 1.299 40.316 39.000 0.028 0.000 1.120 1149 F HN 0.434 nan 8.300 nan 0.000 0.495 1150 A N 3.537 126.451 122.820 0.157 0.000 2.356 1150 A HA 0.585 4.905 4.320 0.000 0.000 0.310 1150 A C -0.763 176.869 177.584 0.080 0.000 1.075 1150 A CA -0.758 51.344 52.037 0.108 0.000 0.746 1150 A CB 0.842 19.894 19.000 0.088 0.000 1.221 1150 A HN 0.750 nan 8.150 nan 0.000 0.443 1151 E N 0.921 121.152 120.200 0.052 0.000 2.266 1151 E HA 0.441 4.792 4.350 0.000 0.000 0.277 1151 E C -0.855 175.718 176.600 -0.045 0.000 1.018 1151 E CA -0.601 55.800 56.400 0.001 0.000 0.840 1151 E CB 1.924 31.628 29.700 0.007 0.000 1.082 1151 E HN 0.394 nan 8.360 nan 0.000 0.395 1152 V N 3.877 123.710 119.914 -0.136 0.000 2.406 1152 V HA 0.029 4.149 4.120 0.000 0.000 0.272 1152 V C 0.938 176.944 176.094 -0.147 0.000 1.043 1152 V CA -0.141 62.024 62.300 -0.225 0.000 0.915 1152 V CB 1.090 32.570 31.823 -0.571 0.000 0.988 1152 V HN 0.670 nan 8.190 nan 0.000 0.466 1153 V N 1.850 121.709 119.914 -0.091 0.000 3.605 1153 V HA 0.815 4.935 4.120 0.000 0.000 0.284 1153 V C 0.485 176.544 176.094 -0.059 0.000 1.386 1153 V CA 0.640 62.906 62.300 -0.057 0.000 1.053 1153 V CB 0.151 31.963 31.823 -0.017 0.000 0.857 1153 V HN 0.909 nan 8.190 nan 0.000 0.436 1154 A N 1.166 123.936 122.820 -0.085 0.000 2.608 1154 A HA 0.931 5.251 4.320 0.000 0.000 0.292 1154 A C -0.860 176.697 177.584 -0.044 0.000 1.066 1154 A CA -0.840 51.155 52.037 -0.070 0.000 0.676 1154 A CB 1.684 20.634 19.000 -0.083 0.000 1.277 1154 A HN 0.667 nan 8.150 nan 0.000 0.413 1155 R N 1.080 121.578 120.500 -0.003 0.000 2.867 1155 R HA 0.861 5.201 4.340 0.000 0.000 0.268 1155 R C -0.777 175.464 176.300 -0.099 0.000 1.014 1155 R CA -0.742 55.381 56.100 0.038 0.000 0.946 1155 R CB 1.321 31.734 30.300 0.189 0.000 1.208 1155 R HN 0.673 nan 8.270 nan 0.000 0.477 1156 N N -0.238 118.304 118.700 -0.263 0.000 2.484 1156 N HA 0.292 5.032 4.740 0.000 0.000 0.269 1156 N C -1.615 173.576 175.510 -0.532 0.000 1.237 1156 N CA -0.581 52.316 53.050 -0.255 0.000 0.838 1156 N CB 1.829 40.248 38.487 -0.113 0.000 1.593 1156 N HN 0.727 nan 8.380 nan 0.000 0.485 1157 H N 0.242 119.292 119.070 -0.033 0.000 2.856 1157 H HA 0.392 4.948 4.556 0.000 0.000 0.355 1157 H C -0.371 174.930 175.328 -0.044 0.000 1.079 1157 H CA -0.455 55.560 56.048 -0.054 0.000 1.240 1157 H CB 1.881 31.607 29.762 -0.060 0.000 1.701 1157 H HN 0.714 nan 8.280 nan 0.000 0.527 1158 A N 2.700 125.560 122.820 0.067 0.000 2.429 1158 A HA 0.073 4.393 4.320 0.000 0.000 0.242 1158 A C 0.497 178.100 177.584 0.031 0.000 1.088 1158 A CA -0.264 51.788 52.037 0.025 0.000 0.784 1158 A CB 0.145 19.142 19.000 -0.005 0.000 1.038 1158 A HN 0.774 nan 8.150 nan 0.000 0.501 1159 E N 0.731 120.936 120.200 0.008 0.000 2.413 1159 E HA 0.079 4.430 4.350 0.000 0.000 0.263 1159 E C -0.218 176.374 176.600 -0.013 0.000 1.015 1159 E CA 0.121 56.519 56.400 -0.003 0.000 0.916 1159 E CB 0.308 30.004 29.700 -0.007 0.000 0.947 1159 E HN 0.660 nan 8.360 nan 0.000 0.440 1160 E N 0.877 121.061 120.200 -0.026 0.000 2.812 1160 E HA -0.101 4.249 4.350 0.000 0.000 0.276 1160 E C -0.348 176.237 176.600 -0.025 0.000 0.946 1160 E CA 0.484 56.862 56.400 -0.035 0.000 0.971 1160 E CB -0.102 29.572 29.700 -0.044 0.000 0.960 1160 E HN 0.547 nan 8.360 nan 0.000 0.479 1161 C N -0.357 118.928 119.300 -0.026 0.000 3.253 1161 C HA 0.546 5.006 4.460 0.000 0.000 0.342 1161 C C -0.031 174.950 174.990 -0.015 0.000 1.306 1161 C CA -0.734 58.273 59.018 -0.017 0.000 1.207 1161 C CB 0.695 28.426 27.740 -0.014 0.000 1.479 1161 C HN 0.861 nan 8.230 nan 0.000 0.469 1162 T N -1.158 113.391 114.554 -0.007 0.000 2.912 1162 T HA 0.875 5.225 4.350 0.000 0.000 0.280 1162 T C -2.741 171.967 174.700 0.014 0.000 0.989 1162 T CA -1.310 60.789 62.100 -0.001 0.000 0.995 1162 T CB 1.268 70.137 68.868 0.001 0.000 1.077 1162 T HN 0.853 nan 8.240 nan 0.000 0.531 1163 P HA 0.324 nan 4.420 nan 0.000 0.281 1163 P C -0.845 176.498 177.300 0.072 0.000 1.249 1163 P CA -0.749 62.385 63.100 0.057 0.000 0.810 1163 P CB 0.751 32.491 31.700 0.067 0.000 1.008 1164 L N 3.440 124.717 121.223 0.091 0.000 2.319 1164 L HA 0.336 4.676 4.340 0.000 0.000 0.280 1164 L C -0.240 176.737 176.870 0.178 0.000 1.099 1164 L CA 0.015 54.929 54.840 0.123 0.000 0.828 1164 L CB -0.439 41.675 42.059 0.093 0.000 1.150 1164 L HN 0.255 nan 8.230 nan 0.000 0.442 1165 I N 4.608 125.304 120.570 0.209 0.000 2.740 1165 I HA 0.299 4.470 4.170 0.000 0.000 0.303 1165 I C -1.447 174.848 176.117 0.296 0.000 1.044 1165 I CA -0.911 60.512 61.300 0.205 0.000 1.064 1165 I CB 2.030 40.104 38.000 0.122 0.000 1.249 1165 I HN 0.490 nan 8.210 nan 0.000 0.433 1166 Y N 4.938 125.295 120.300 0.094 0.000 2.376 1166 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 1166 Y C -0.815 175.128 175.900 0.072 0.000 0.965 1166 Y CA -0.417 57.696 58.100 0.022 0.000 1.078 1166 Y CB 0.953 39.385 38.460 -0.046 0.000 1.193 1166 Y HN 0.468 nan 8.280 nan 0.000 0.452 1167 H N 5.586 124.396 119.070 -0.433 0.000 3.099 1167 H HA 0.314 4.870 4.556 0.000 0.000 0.342 1167 H C -0.342 174.751 175.328 -0.393 0.000 1.054 1167 H CA -0.694 55.179 56.048 -0.292 0.000 1.328 1167 H CB 0.893 30.567 29.762 -0.146 0.000 1.876 1167 H HN 0.878 nan 8.280 nan 0.000 0.495 1168 R N 3.622 123.707 120.500 -0.692 0.000 3.422 1168 R HA -0.198 4.142 4.340 0.000 0.000 0.267 1168 R C 0.170 176.164 176.300 -0.511 0.000 1.074 1168 R CA 1.004 56.740 56.100 -0.607 0.000 0.718 1168 R CB -1.166 28.697 30.300 -0.729 0.000 1.157 1168 R HN 0.875 nan 8.270 nan 0.000 0.440 1169 R N -2.071 118.051 120.500 -0.630 0.000 3.770 1169 R HA -0.245 4.095 4.340 0.000 0.000 0.305 1169 R C -0.515 175.389 176.300 -0.660 0.000 1.184 1169 R CA 1.729 57.478 56.100 -0.585 0.000 0.823 1169 R CB -1.407 28.762 30.300 -0.217 0.000 1.285 1169 R HN 0.607 nan 8.270 nan 0.000 0.499 1170 Q N -0.721 118.540 119.800 -0.899 0.000 2.456 1170 Q HA 0.436 4.776 4.340 0.000 0.000 0.284 1170 Q C -1.025 174.630 176.000 -0.576 0.000 1.061 1170 Q CA -1.022 54.446 55.803 -0.560 0.000 0.799 1170 Q CB 1.343 29.925 28.738 -0.260 0.000 1.445 1170 Q HN 0.025 nan 8.270 nan 0.000 0.411 1171 Y N 0.213 120.498 120.300 -0.026 0.000 2.301 1171 Y HA 0.627 5.177 4.550 0.000 0.000 0.328 1171 Y C 0.335 176.253 175.900 0.029 0.000 1.242 1171 Y CA -0.026 58.126 58.100 0.087 0.000 1.323 1171 Y CB 1.257 39.793 38.460 0.127 0.000 1.266 1171 Y HN 0.722 nan 8.280 nan 0.000 0.527 1172 A N 0.650 123.605 122.820 0.226 0.000 2.581 1172 A HA 0.733 5.053 4.320 0.000 0.000 0.290 1172 A C -0.768 176.887 177.584 0.119 0.000 1.119 1172 A CA -0.336 51.778 52.037 0.129 0.000 0.670 1172 A CB 1.730 20.785 19.000 0.091 0.000 1.280 1172 A HN 0.607 nan 8.150 nan 0.000 0.425 1173 T N -0.928 113.670 114.554 0.074 0.000 2.693 1173 T HA 0.769 5.119 4.350 0.000 0.000 0.278 1173 T C -0.041 174.679 174.700 0.034 0.000 0.994 1173 T CA 0.468 62.602 62.100 0.056 0.000 1.033 1173 T CB 1.300 70.194 68.868 0.043 0.000 1.342 1173 T HN 1.612 nan 8.240 nan 0.000 0.538 1174 T N 0.217 114.784 114.554 0.022 0.000 2.934 1174 T HA 0.818 5.168 4.350 0.000 0.000 0.283 1174 T C -0.408 174.293 174.700 0.003 0.000 1.005 1174 T CA -0.885 61.219 62.100 0.008 0.000 1.041 1174 T CB 0.912 69.782 68.868 0.002 0.000 1.042 1174 T HN 0.894 nan 8.240 nan 0.000 0.505 1175 R N -0.357 120.141 120.500 -0.003 0.000 2.774 1175 R HA 0.668 5.009 4.340 0.000 0.000 0.272 1175 R C -0.535 175.759 176.300 -0.010 0.000 1.000 1175 R CA -1.030 55.067 56.100 -0.005 0.000 0.906 1175 R CB 0.999 31.297 30.300 -0.003 0.000 1.227 1175 R HN 0.752 nan 8.270 nan 0.000 0.468 1176 S N 1.434 117.128 115.700 -0.010 0.000 2.584 1176 S HA 0.220 4.690 4.470 0.000 0.000 0.270 1176 S C 0.810 175.403 174.600 -0.012 0.000 1.346 1176 S CA -0.840 57.353 58.200 -0.012 0.000 1.018 1176 S CB 0.393 63.586 63.200 -0.012 0.000 0.899 1176 S HN 0.440 nan 8.310 nan 0.000 0.542 1177 L N 0.000 121.215 121.223 -0.013 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 -0.013 0.000 0.813 1177 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 1177 L HN 0.000 nan 8.230 nan 0.000 0.502