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 2e6y_1_B DATA FIRST_RESID 1011 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL 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 1011 V HA 0.000 nan 4.120 nan 0.000 0.244 1011 V C 0.000 176.159 176.094 0.107 0.000 1.182 1011 V CA 0.000 62.388 62.300 0.146 0.000 1.235 1011 V CB 0.000 31.935 31.823 0.187 0.000 1.184 1012 M N 4.310 123.959 119.600 0.082 0.000 2.327 1012 M HA 0.265 4.746 4.480 0.003 0.000 0.353 1012 M C 0.989 177.337 176.300 0.081 0.000 1.539 1012 M CA 1.205 56.547 55.300 0.070 0.000 1.039 1012 M CB -0.489 32.145 32.600 0.057 0.000 1.967 1012 M HN 1.034 nan 8.290 nan 0.000 0.459 1013 N N 3.511 122.257 118.700 0.076 0.000 2.778 1013 N HA -0.235 4.506 4.740 0.003 0.000 0.249 1013 N C -0.419 175.131 175.510 0.068 0.000 1.069 1013 N CA 1.466 54.561 53.050 0.074 0.000 0.831 1013 N CB -0.931 37.612 38.487 0.095 0.000 1.142 1013 N HN 0.922 nan 8.380 nan 0.000 0.573 1014 R N -2.397 118.152 120.500 0.082 0.000 3.770 1014 R HA -0.211 4.131 4.340 0.003 0.000 0.305 1014 R C -0.417 175.921 176.300 0.063 0.000 1.184 1014 R CA 1.100 57.251 56.100 0.084 0.000 0.823 1014 R CB -1.573 28.763 30.300 0.061 0.000 1.285 1014 R HN 0.298 nan 8.270 nan 0.000 0.499 1015 L N 0.881 122.144 121.223 0.066 0.000 2.356 1015 L HA 0.575 4.916 4.340 0.003 0.000 0.277 1015 L C -0.542 176.359 176.870 0.053 0.000 0.996 1015 L CA -0.613 54.255 54.840 0.048 0.000 0.822 1015 L CB 1.607 43.693 42.059 0.044 0.000 1.256 1015 L HN 0.085 nan 8.230 nan 0.000 0.413 1016 I N 5.416 126.007 120.570 0.035 0.000 2.378 1016 I HA 0.322 4.493 4.170 0.003 0.000 0.291 1016 I C -0.767 175.363 176.117 0.021 0.000 0.992 1016 I CA -0.888 60.429 61.300 0.027 0.000 1.154 1016 I CB 1.883 39.885 38.000 0.004 0.000 1.315 1016 I HN 0.489 nan 8.210 nan 0.000 0.448 1017 L N 7.088 128.330 121.223 0.031 0.000 2.319 1017 L HA 0.537 4.879 4.340 0.003 0.000 0.280 1017 L C 0.264 177.162 176.870 0.047 0.000 1.099 1017 L CA 0.133 55.002 54.840 0.047 0.000 0.828 1017 L CB 0.974 43.065 42.059 0.052 0.000 1.150 1017 L HN 0.687 nan 8.230 nan 0.000 0.442 1018 A N 6.267 129.133 122.820 0.078 0.000 2.391 1018 A HA 0.448 4.769 4.320 0.003 0.000 0.316 1018 A C -0.016 177.647 177.584 0.133 0.000 1.381 1018 A CA -0.499 51.585 52.037 0.078 0.000 0.998 1018 A CB -0.308 18.748 19.000 0.094 0.000 1.147 1018 A HN 0.756 nan 8.150 nan 0.000 0.545 1019 M N 3.160 122.768 119.600 0.013 0.000 2.664 1019 M HA 0.251 4.732 4.480 0.003 0.000 0.332 1019 M C -0.703 175.473 176.300 -0.206 0.000 1.354 1019 M CA -0.803 54.446 55.300 -0.085 0.000 1.399 1019 M CB -0.400 32.178 32.600 -0.037 0.000 1.224 1019 M HN 0.499 nan 8.290 nan 0.000 0.479 1020 D N 3.656 123.835 120.400 -0.368 0.000 2.388 1020 D HA 0.176 4.817 4.640 0.003 0.000 0.221 1020 D C 0.123 176.147 176.300 -0.459 0.000 1.133 1020 D CA 0.157 53.976 54.000 -0.302 0.000 0.831 1020 D CB 0.128 40.911 40.800 -0.029 0.000 0.962 1020 D HN 0.481 nan 8.370 nan 0.000 0.502 1021 L N 0.189 121.039 121.223 -0.622 0.000 2.473 1021 L HA 0.207 4.548 4.340 0.003 0.000 0.268 1021 L C 1.466 178.236 176.870 -0.167 0.000 1.215 1021 L CA 0.148 54.764 54.840 -0.374 0.000 0.823 1021 L CB 0.693 42.580 42.059 -0.287 0.000 1.099 1021 L HN -0.208 nan 8.230 nan 0.000 0.483 1022 M N 2.034 121.582 119.600 -0.086 0.000 2.589 1022 M HA 0.186 4.667 4.480 0.003 0.000 0.344 1022 M C -0.501 175.791 176.300 -0.014 0.000 1.168 1022 M CA -0.088 55.187 55.300 -0.042 0.000 0.956 1022 M CB -0.072 32.513 32.600 -0.024 0.000 1.370 1022 M HN 0.642 nan 8.290 nan 0.000 0.518 1023 N N -0.578 118.119 118.700 -0.005 0.000 2.310 1023 N HA 0.308 5.050 4.740 0.003 0.000 0.292 1023 N C 0.264 175.803 175.510 0.049 0.000 1.049 1023 N CA -0.783 52.279 53.050 0.020 0.000 0.849 1023 N CB 1.603 40.102 38.487 0.020 0.000 1.532 1023 N HN 0.038 nan 8.380 nan 0.000 0.479 1024 R N 1.842 122.383 120.500 0.067 0.000 2.081 1024 R HA -0.137 4.204 4.340 0.003 0.000 0.235 1024 R C 0.269 176.640 176.300 0.118 0.000 1.131 1024 R CA 1.927 58.097 56.100 0.117 0.000 0.960 1024 R CB -0.201 30.162 30.300 0.105 0.000 0.856 1024 R HN 0.701 nan 8.270 nan 0.000 0.436 1025 D N 0.604 121.050 120.400 0.076 0.000 2.097 1025 D HA -0.150 4.492 4.640 0.003 0.000 0.195 1025 D C 1.419 177.760 176.300 0.069 0.000 0.989 1025 D CA 1.287 55.326 54.000 0.066 0.000 0.827 1025 D CB -0.329 40.498 40.800 0.045 0.000 0.966 1025 D HN 0.310 nan 8.370 nan 0.000 0.456 1026 D N 0.565 121.000 120.400 0.059 0.000 2.144 1026 D HA -0.048 4.593 4.640 0.003 0.000 0.200 1026 D C 2.032 178.372 176.300 0.067 0.000 0.978 1026 D CA 0.970 55.002 54.000 0.053 0.000 0.833 1026 D CB -0.218 40.602 40.800 0.035 0.000 0.961 1026 D HN 0.117 nan 8.370 nan 0.000 0.470 1027 A N 0.834 123.712 122.820 0.097 0.000 1.902 1027 A HA -0.106 4.215 4.320 0.003 0.000 0.217 1027 A C 2.379 180.106 177.584 0.237 0.000 1.181 1027 A CA 0.854 52.996 52.037 0.174 0.000 0.623 1027 A CB -0.731 18.413 19.000 0.240 0.000 0.818 1027 A HN 0.178 nan 8.150 nan 0.000 0.443 1028 L N -1.184 120.159 121.223 0.199 0.000 2.056 1028 L HA -0.143 4.198 4.340 0.003 0.000 0.207 1028 L C 2.790 179.721 176.870 0.100 0.000 1.078 1028 L CA 1.559 56.477 54.840 0.130 0.000 0.749 1028 L CB -0.449 41.674 42.059 0.107 0.000 0.901 1028 L HN 0.469 nan 8.230 nan 0.000 0.433 1029 R N 0.129 120.674 120.500 0.075 0.000 2.080 1029 R HA -0.160 4.182 4.340 0.003 0.000 0.236 1029 R C 2.209 178.524 176.300 0.026 0.000 1.137 1029 R CA 1.929 58.061 56.100 0.053 0.000 0.943 1029 R CB -0.297 30.032 30.300 0.049 0.000 0.846 1029 R HN 0.136 nan 8.270 nan 0.000 0.431 1030 V N 0.622 120.552 119.914 0.027 0.000 2.343 1030 V HA -0.223 3.899 4.120 0.003 0.000 0.247 1030 V C 2.301 178.362 176.094 -0.055 0.000 1.051 1030 V CA 2.322 64.634 62.300 0.020 0.000 1.036 1030 V CB -0.630 31.231 31.823 0.064 0.000 0.654 1030 V HN 0.504 nan 8.190 nan 0.000 0.451 1031 T N 0.398 114.862 114.554 -0.149 0.000 2.746 1031 T HA -0.124 4.227 4.350 0.003 0.000 0.267 1031 T C 1.899 176.244 174.700 -0.592 0.000 1.039 1031 T CA 1.547 63.391 62.100 -0.427 0.000 1.142 1031 T CB -0.621 67.823 68.868 -0.707 0.000 0.866 1031 T HN 0.624 nan 8.240 nan 0.000 0.444 1032 G N 1.117 109.679 108.800 -0.397 0.000 2.408 1032 G HA2 -0.154 3.807 3.960 0.003 0.000 0.217 1032 G HA3 -0.154 3.807 3.960 0.003 0.000 0.217 1032 G C 1.433 176.305 174.900 -0.045 0.000 1.150 1032 G CA 0.459 45.505 45.100 -0.090 0.000 0.776 1032 G HN 0.509 nan 8.290 nan 0.000 0.542 1033 E N -0.176 120.007 120.200 -0.028 0.000 2.204 1033 E HA -0.054 4.297 4.350 0.003 0.000 0.194 1033 E C 2.418 179.050 176.600 0.052 0.000 0.989 1033 E CA 1.175 57.587 56.400 0.021 0.000 0.824 1033 E CB 0.051 29.774 29.700 0.038 0.000 0.756 1033 E HN 0.499 nan 8.360 nan 0.000 0.477 1034 V N -1.421 118.509 119.914 0.028 0.000 3.483 1034 V HA 0.243 4.365 4.120 0.003 0.000 0.301 1034 V C 1.729 177.858 176.094 0.059 0.000 1.389 1034 V CA -0.091 62.291 62.300 0.137 0.000 1.101 1034 V CB 0.405 32.300 31.823 0.119 0.000 0.971 1034 V HN -0.041 nan 8.190 nan 0.000 0.434 1035 R N 3.186 123.646 120.500 -0.067 0.000 2.127 1035 R HA -0.187 4.154 4.340 0.003 0.000 0.238 1035 R C 2.098 178.342 176.300 -0.093 0.000 1.134 1035 R CA 2.287 58.334 56.100 -0.088 0.000 0.975 1035 R CB -0.680 29.579 30.300 -0.069 0.000 0.865 1035 R HN 0.853 nan 8.270 nan 0.000 0.447 1036 E N -1.382 118.694 120.200 -0.207 0.000 2.478 1036 E HA -0.194 4.157 4.350 0.003 0.000 0.198 1036 E C 0.709 177.052 176.600 -0.428 0.000 1.046 1036 E CA 1.007 57.201 56.400 -0.342 0.000 0.870 1036 E CB -0.168 29.239 29.700 -0.488 0.000 0.818 1036 E HN 0.583 nan 8.360 nan 0.000 0.527 1037 Y N 0.325 120.622 120.300 -0.005 0.000 2.498 1037 Y HA 0.388 4.940 4.550 0.002 0.000 0.259 1037 Y C 0.831 176.733 175.900 0.003 0.000 1.086 1037 Y CA -0.391 57.709 58.100 -0.001 0.000 1.287 1037 Y CB 0.961 39.419 38.460 -0.004 0.000 1.146 1037 Y HN -0.082 nan 8.280 nan 0.000 0.523 1038 I N 0.874 121.514 120.570 0.118 0.000 2.499 1038 I HA 0.172 4.343 4.170 0.003 0.000 0.288 1038 I C -0.582 175.559 176.117 0.042 0.000 1.048 1038 I CA -0.563 60.784 61.300 0.078 0.000 1.062 1038 I CB 1.921 39.964 38.000 0.071 0.000 1.238 1038 I HN 0.022 nan 8.210 nan 0.000 0.426 1039 D N 1.830 122.260 120.400 0.051 0.000 2.433 1039 D HA 0.065 4.706 4.640 0.003 0.000 0.211 1039 D C 0.041 176.380 176.300 0.064 0.000 1.114 1039 D CA 0.099 54.130 54.000 0.052 0.000 0.837 1039 D CB 0.585 41.414 40.800 0.048 0.000 0.984 1039 D HN 0.278 nan 8.370 nan 0.000 0.505 1040 T N 0.406 114.998 114.554 0.063 0.000 2.812 1040 T HA 0.543 4.895 4.350 0.003 0.000 0.282 1040 T C -0.692 174.037 174.700 0.047 0.000 0.990 1040 T CA -0.591 61.546 62.100 0.061 0.000 0.960 1040 T CB 2.279 71.188 68.868 0.069 0.000 0.948 1040 T HN -0.144 nan 8.240 nan 0.000 0.438 1041 V N 3.581 123.526 119.914 0.053 0.000 2.495 1041 V HA 0.499 4.621 4.120 0.003 0.000 0.298 1041 V C 0.037 176.121 176.094 -0.017 0.000 1.031 1041 V CA -0.992 61.335 62.300 0.045 0.000 0.871 1041 V CB 1.938 33.843 31.823 0.137 0.000 0.988 1041 V HN 0.721 nan 8.190 nan 0.000 0.432 1042 K N 5.066 125.436 120.400 -0.050 0.000 2.253 1042 K HA 0.627 4.949 4.320 0.003 0.000 0.277 1042 K C -1.150 175.374 176.600 -0.126 0.000 1.053 1042 K CA -0.395 55.824 56.287 -0.112 0.000 0.892 1042 K CB 0.765 33.199 32.500 -0.110 0.000 1.102 1042 K HN 0.626 nan 8.250 nan 0.000 0.469 1043 I N 3.486 123.946 120.570 -0.182 0.000 2.404 1043 I HA 0.387 4.559 4.170 0.003 0.000 0.293 1043 I C 0.542 176.573 176.117 -0.143 0.000 0.992 1043 I CA -0.693 60.490 61.300 -0.195 0.000 1.149 1043 I CB 2.011 39.850 38.000 -0.269 0.000 1.315 1043 I HN 0.786 nan 8.210 nan 0.000 0.446 1044 G N 3.353 112.120 108.800 -0.056 0.000 3.209 1044 G HA2 0.311 4.273 3.960 0.003 0.000 0.236 1044 G HA3 0.311 4.273 3.960 0.003 0.000 0.236 1044 G C 0.085 175.031 174.900 0.077 0.000 1.329 1044 G CA -0.245 44.870 45.100 0.025 0.000 1.015 1044 G HN 0.579 nan 8.290 nan 0.000 0.571 1045 Y N 0.458 120.807 120.300 0.082 0.000 2.293 1045 Y HA -0.045 4.506 4.550 0.002 0.000 0.291 1045 Y C 0.026 175.891 175.900 -0.059 0.000 1.137 1045 Y CA 0.984 59.037 58.100 -0.079 0.000 1.202 1045 Y CB -0.539 37.829 38.460 -0.153 0.000 0.990 1045 Y HN 0.306 nan 8.280 nan 0.000 0.537 1046 P HA -0.222 nan 4.420 nan 0.000 0.216 1046 P C 1.569 178.872 177.300 0.006 0.000 1.153 1046 P CA 1.312 64.434 63.100 0.036 0.000 0.858 1046 P CB 0.026 31.732 31.700 0.010 0.000 0.789 1047 L N -1.094 120.120 121.223 -0.015 0.000 2.102 1047 L HA -0.036 4.305 4.340 0.003 0.000 0.202 1047 L C 2.172 179.037 176.870 -0.009 0.000 1.076 1047 L CA 1.598 56.413 54.840 -0.043 0.000 0.761 1047 L CB -1.091 40.897 42.059 -0.118 0.000 0.921 1047 L HN -0.221 nan 8.230 nan 0.000 0.444 1048 V N -0.065 119.869 119.914 0.033 0.000 2.343 1048 V HA -0.270 3.851 4.120 0.003 0.000 0.247 1048 V C 2.447 178.566 176.094 0.041 0.000 1.051 1048 V CA 1.886 64.222 62.300 0.061 0.000 1.036 1048 V CB -0.493 31.416 31.823 0.144 0.000 0.654 1048 V HN 0.414 nan 8.190 nan 0.000 0.451 1049 L N -0.696 120.550 121.223 0.038 0.000 2.376 1049 L HA -0.039 4.302 4.340 0.003 0.000 0.219 1049 L C 2.287 179.147 176.870 -0.016 0.000 1.133 1049 L CA 0.845 55.675 54.840 -0.017 0.000 0.816 1049 L CB -0.349 41.672 42.059 -0.063 0.000 0.933 1049 L HN 0.284 nan 8.230 nan 0.000 0.449 1050 S N -0.964 114.734 115.700 -0.003 0.000 2.456 1050 S HA 0.028 4.499 4.470 0.003 0.000 0.224 1050 S C 1.511 176.113 174.600 0.004 0.000 1.035 1050 S CA 0.515 58.712 58.200 -0.004 0.000 0.940 1050 S CB 0.295 63.493 63.200 -0.004 0.000 0.799 1050 S HN 0.348 nan 8.310 nan 0.000 0.508 1051 E N 0.229 120.435 120.200 0.010 0.000 2.572 1051 E HA 0.345 4.697 4.350 0.003 0.000 0.220 1051 E C 0.689 177.304 176.600 0.025 0.000 0.945 1051 E CA 0.245 56.657 56.400 0.021 0.000 1.070 1051 E CB 1.128 30.847 29.700 0.032 0.000 1.090 1051 E HN 0.393 nan 8.360 nan 0.000 0.506 1052 G N 1.733 110.546 108.800 0.021 0.000 2.675 1052 G HA2 -0.201 3.760 3.960 0.003 0.000 0.686 1052 G HA3 -0.201 3.760 3.960 0.003 0.000 0.686 1052 G C 0.593 175.519 174.900 0.043 0.000 1.215 1052 G CA -0.212 44.904 45.100 0.027 0.000 0.777 1052 G HN -0.078 nan 8.290 nan 0.000 0.638 1053 M N 0.366 119.999 119.600 0.054 0.000 2.358 1053 M HA -0.041 4.440 4.480 0.003 0.000 0.264 1053 M C 1.833 178.173 176.300 0.067 0.000 1.064 1053 M CA 1.622 56.970 55.300 0.080 0.000 1.093 1053 M CB -0.868 31.786 32.600 0.090 0.000 1.401 1053 M HN 0.617 nan 8.290 nan 0.000 0.440 1054 D N 0.407 120.841 120.400 0.056 0.000 2.309 1054 D HA -0.109 4.533 4.640 0.003 0.000 0.212 1054 D C 1.784 178.129 176.300 0.074 0.000 0.968 1054 D CA 0.661 54.696 54.000 0.059 0.000 0.882 1054 D CB -0.268 40.561 40.800 0.049 0.000 0.918 1054 D HN 0.312 nan 8.370 nan 0.000 0.503 1055 I N 0.479 121.091 120.570 0.070 0.000 2.454 1055 I HA -0.183 3.989 4.170 0.003 0.000 0.254 1055 I C 1.949 178.122 176.117 0.093 0.000 1.156 1055 I CA 0.708 62.066 61.300 0.096 0.000 1.433 1055 I CB 0.073 38.089 38.000 0.026 0.000 1.082 1055 I HN -0.056 nan 8.210 nan 0.000 0.432 1056 I N 0.114 120.710 120.570 0.043 0.000 2.202 1056 I HA -0.284 3.887 4.170 0.003 0.000 0.242 1056 I C 2.569 178.757 176.117 0.118 0.000 1.091 1056 I CA 1.371 62.696 61.300 0.041 0.000 1.368 1056 I CB -0.602 37.411 38.000 0.021 0.000 1.058 1056 I HN 0.248 nan 8.210 nan 0.000 0.410 1057 A N 0.087 122.966 122.820 0.099 0.000 1.930 1057 A HA -0.251 4.070 4.320 0.003 0.000 0.217 1057 A C 2.284 179.930 177.584 0.102 0.000 1.175 1057 A CA 1.799 53.890 52.037 0.090 0.000 0.627 1057 A CB -0.610 18.428 19.000 0.064 0.000 0.815 1057 A HN 0.508 nan 8.150 nan 0.000 0.443 1058 E N -1.256 119.022 120.200 0.131 0.000 2.077 1058 E HA -0.195 4.156 4.350 0.003 0.000 0.193 1058 E C 1.638 178.305 176.600 0.112 0.000 0.989 1058 E CA 1.292 57.757 56.400 0.107 0.000 0.800 1058 E CB -0.246 29.538 29.700 0.139 0.000 0.746 1058 E HN 0.535 nan 8.360 nan 0.000 0.452 1059 F N 0.974 120.941 119.950 0.028 0.000 2.113 1059 F HA -0.051 4.477 4.527 0.002 0.000 0.297 1059 F C 2.680 178.544 175.800 0.108 0.000 1.103 1059 F CA 1.483 59.562 58.000 0.133 0.000 1.248 1059 F CB -0.450 38.689 39.000 0.231 0.000 0.999 1059 F HN -0.038 nan 8.300 nan 0.000 0.475 1060 R N 0.551 121.215 120.500 0.273 0.000 2.091 1060 R HA -0.220 4.121 4.340 0.003 0.000 0.238 1060 R C 2.366 178.707 176.300 0.068 0.000 1.136 1060 R CA 1.960 58.158 56.100 0.163 0.000 0.959 1060 R CB -0.249 30.123 30.300 0.119 0.000 0.856 1060 R HN 0.242 nan 8.270 nan 0.000 0.437 1061 K N 0.138 120.546 120.400 0.014 0.000 2.007 1061 K HA -0.184 4.138 4.320 0.003 0.000 0.206 1061 K C 2.238 178.755 176.600 -0.139 0.000 1.047 1061 K CA 1.417 57.677 56.287 -0.046 0.000 0.937 1061 K CB -0.180 32.294 32.500 -0.044 0.000 0.718 1061 K HN 0.043 nan 8.250 nan 0.000 0.438 1062 R N -0.640 119.682 120.500 -0.296 0.000 2.096 1062 R HA -0.092 4.250 4.340 0.003 0.000 0.235 1062 R C 1.482 177.403 176.300 -0.632 0.000 1.127 1062 R CA 1.778 57.536 56.100 -0.571 0.000 0.968 1062 R CB -0.088 29.648 30.300 -0.940 0.000 0.861 1062 R HN 0.269 nan 8.270 nan 0.000 0.440 1063 F N -1.219 118.682 119.950 -0.081 0.000 2.704 1063 F HA 0.337 4.865 4.527 0.003 0.000 0.304 1063 F C 1.351 177.137 175.800 -0.023 0.000 1.094 1063 F CA 0.104 58.063 58.000 -0.068 0.000 1.275 1063 F CB 0.891 39.837 39.000 -0.090 0.000 1.073 1063 F HN 0.182 nan 8.300 nan 0.000 0.586 1064 G N 1.727 110.585 108.800 0.098 0.000 2.305 1064 G HA2 -0.334 3.628 3.960 0.003 0.000 0.287 1064 G HA3 -0.334 3.628 3.960 0.003 0.000 0.287 1064 G C 0.187 175.147 174.900 0.101 0.000 1.036 1064 G CA 0.235 45.379 45.100 0.074 0.000 0.887 1064 G HN 0.534 nan 8.290 nan 0.000 0.505 1065 C N -1.602 117.788 119.300 0.150 0.000 2.349 1065 C HA 0.950 5.411 4.460 0.003 0.000 0.361 1065 C C 0.766 175.822 174.990 0.111 0.000 1.189 1065 C CA -2.104 56.992 59.018 0.131 0.000 2.155 1065 C CB 1.652 29.489 27.740 0.163 0.000 2.336 1065 C HN 0.486 nan 8.230 nan 0.000 0.540 1066 R N 1.177 121.728 120.500 0.085 0.000 2.490 1066 R HA 0.567 4.908 4.340 0.003 0.000 0.278 1066 R C -0.463 175.879 176.300 0.071 0.000 1.069 1066 R CA -0.464 55.677 56.100 0.069 0.000 1.080 1066 R CB 0.707 31.041 30.300 0.057 0.000 1.030 1066 R HN 0.701 nan 8.270 nan 0.000 0.491 1067 I N 4.423 125.026 120.570 0.054 0.000 2.418 1067 I HA 0.375 4.547 4.170 0.003 0.000 0.287 1067 I C 0.247 176.342 176.117 -0.036 0.000 1.008 1067 I CA -0.713 60.598 61.300 0.018 0.000 1.104 1067 I CB 1.568 39.585 38.000 0.028 0.000 1.264 1067 I HN 0.408 nan 8.210 nan 0.000 0.438 1068 I N 5.009 125.517 120.570 -0.103 0.000 2.321 1068 I HA 0.416 4.587 4.170 0.003 0.000 0.291 1068 I C 0.563 176.507 176.117 -0.289 0.000 0.998 1068 I CA -0.598 60.591 61.300 -0.184 0.000 1.227 1068 I CB 1.807 39.636 38.000 -0.285 0.000 1.368 1068 I HN 0.629 nan 8.210 nan 0.000 0.466 1069 A N 4.726 127.296 122.820 -0.416 0.000 2.279 1069 A HA 0.208 4.530 4.320 0.003 0.000 0.306 1069 A C -0.188 176.936 177.584 -0.765 0.000 1.300 1069 A CA -0.344 51.195 52.037 -0.831 0.000 0.925 1069 A CB 0.011 18.214 19.000 -1.329 0.000 1.152 1069 A HN 0.667 nan 8.150 nan 0.000 0.544 1070 D N 3.064 123.161 120.400 -0.504 0.000 2.522 1070 D HA 0.232 4.873 4.640 0.003 0.000 0.218 1070 D C 0.011 176.255 176.300 -0.093 0.000 1.149 1070 D CA -0.066 53.778 54.000 -0.261 0.000 0.981 1070 D CB -0.495 40.207 40.800 -0.164 0.000 1.041 1070 D HN 0.550 nan 8.370 nan 0.000 0.518 1071 F N 1.155 120.894 119.950 -0.352 0.000 2.695 1071 F HA 0.143 4.671 4.527 0.002 0.000 0.303 1071 F C 1.184 176.945 175.800 -0.066 0.000 1.091 1071 F CA -0.745 56.973 58.000 -0.469 0.000 1.300 1071 F CB 0.272 38.998 39.000 -0.457 0.000 1.071 1071 F HN 0.017 nan 8.300 nan 0.000 0.578 1072 K N 1.633 122.097 120.400 0.107 0.000 3.540 1072 K HA -0.187 4.134 4.320 0.003 0.000 0.274 1072 K C -0.376 176.381 176.600 0.261 0.000 0.890 1072 K CA -0.298 56.044 56.287 0.090 0.000 0.701 1072 K CB -1.287 31.262 32.500 0.082 0.000 1.523 1072 K HN 0.019 nan 8.250 nan 0.000 0.450 1073 V N 0.469 120.508 119.914 0.209 0.000 2.557 1073 V HA 0.074 4.196 4.120 0.003 0.000 0.301 1073 V C 1.118 177.351 176.094 0.232 0.000 1.026 1073 V CA 1.200 63.628 62.300 0.213 0.000 1.137 1073 V CB 1.027 32.942 31.823 0.154 0.000 0.917 1073 V HN 0.553 nan 8.190 nan 0.000 0.484 1074 A N 3.731 126.665 122.820 0.190 0.000 3.106 1074 A HA 0.413 4.735 4.320 0.003 0.000 0.227 1074 A C -0.149 177.487 177.584 0.087 0.000 0.920 1074 A CA -0.412 51.716 52.037 0.151 0.000 1.088 1074 A CB 0.018 19.088 19.000 0.117 0.000 1.233 1074 A HN 0.733 nan 8.150 nan 0.000 0.503 1075 D N 0.014 120.463 120.400 0.081 0.000 2.650 1075 D HA 0.537 5.179 4.640 0.003 0.000 0.255 1075 D C 0.476 176.804 176.300 0.046 0.000 1.135 1075 D CA -0.350 53.681 54.000 0.050 0.000 1.099 1075 D CB 1.529 42.354 40.800 0.042 0.000 1.273 1075 D HN 0.449 nan 8.370 nan 0.000 0.628 1076 I N -1.970 118.619 120.570 0.032 0.000 3.004 1076 I HA 0.243 4.414 4.170 0.003 0.000 0.287 1076 I C -1.820 174.316 176.117 0.032 0.000 1.144 1076 I CA -1.384 59.932 61.300 0.027 0.000 1.353 1076 I CB 0.393 38.404 38.000 0.018 0.000 1.417 1076 I HN 0.110 nan 8.210 nan 0.000 0.602 1077 P HA -0.182 nan 4.420 nan 0.000 0.215 1077 P C 1.136 178.455 177.300 0.032 0.000 1.163 1077 P CA 1.752 64.871 63.100 0.032 0.000 0.894 1077 P CB 0.101 31.817 31.700 0.027 0.000 0.791 1078 E N -1.388 118.827 120.200 0.025 0.000 2.110 1078 E HA -0.127 4.225 4.350 0.003 0.000 0.193 1078 E C 1.975 178.590 176.600 0.025 0.000 0.988 1078 E CA 1.663 58.078 56.400 0.024 0.000 0.804 1078 E CB -1.165 28.546 29.700 0.018 0.000 0.745 1078 E HN 0.235 nan 8.360 nan 0.000 0.458 1079 T N 0.598 115.167 114.554 0.024 0.000 2.896 1079 T HA -0.045 4.307 4.350 0.003 0.000 0.263 1079 T C 1.456 176.176 174.700 0.033 0.000 1.050 1079 T CA 0.913 63.026 62.100 0.023 0.000 1.140 1079 T CB -0.208 68.670 68.868 0.017 0.000 0.877 1079 T HN 0.067 nan 8.240 nan 0.000 0.457 1080 N N 1.337 120.061 118.700 0.041 0.000 2.104 1080 N HA -0.104 4.637 4.740 0.003 0.000 0.190 1080 N C 1.800 177.336 175.510 0.044 0.000 1.024 1080 N CA 1.059 54.139 53.050 0.051 0.000 0.853 1080 N CB -0.307 38.215 38.487 0.059 0.000 1.008 1080 N HN 0.589 nan 8.380 nan 0.000 0.424 1081 E N 0.988 121.214 120.200 0.044 0.000 2.085 1081 E HA -0.190 4.161 4.350 0.003 0.000 0.194 1081 E C 1.439 178.064 176.600 0.041 0.000 0.994 1081 E CA 1.181 57.610 56.400 0.049 0.000 0.801 1081 E CB 0.086 29.814 29.700 0.047 0.000 0.743 1081 E HN 0.299 nan 8.360 nan 0.000 0.453 1082 K N 0.148 120.568 120.400 0.033 0.000 2.057 1082 K HA -0.111 4.211 4.320 0.003 0.000 0.207 1082 K C 2.262 178.876 176.600 0.024 0.000 1.049 1082 K CA 1.435 57.739 56.287 0.029 0.000 0.931 1082 K CB -0.133 32.380 32.500 0.022 0.000 0.714 1082 K HN 0.242 nan 8.250 nan 0.000 0.440 1083 I N 0.756 121.342 120.570 0.027 0.000 2.226 1083 I HA -0.349 3.823 4.170 0.003 0.000 0.245 1083 I C 2.419 178.523 176.117 -0.021 0.000 1.100 1083 I CA 0.952 62.275 61.300 0.039 0.000 1.374 1083 I CB -0.356 37.690 38.000 0.078 0.000 1.057 1083 I HN 0.250 nan 8.210 nan 0.000 0.413 1084 C N 0.168 119.422 119.300 -0.076 0.000 2.429 1084 C HA -0.147 4.314 4.460 0.003 0.000 0.277 1084 C C 2.956 177.784 174.990 -0.270 0.000 1.262 1084 C CA 0.781 59.623 59.018 -0.294 0.000 1.733 1084 C CB -1.166 26.498 27.740 -0.126 0.000 2.010 1084 C HN 0.439 nan 8.230 nan 0.000 0.483 1085 R N 0.923 121.412 120.500 -0.018 0.000 2.081 1085 R HA -0.118 4.224 4.340 0.003 0.000 0.235 1085 R C 2.246 178.576 176.300 0.049 0.000 1.131 1085 R CA 1.691 57.837 56.100 0.078 0.000 0.960 1085 R CB -0.371 29.978 30.300 0.082 0.000 0.856 1085 R HN 0.501 nan 8.270 nan 0.000 0.436 1086 A N -0.426 122.405 122.820 0.019 0.000 1.930 1086 A HA -0.111 4.211 4.320 0.003 0.000 0.217 1086 A C 2.085 179.691 177.584 0.036 0.000 1.175 1086 A CA 1.887 53.947 52.037 0.039 0.000 0.627 1086 A CB -0.604 18.424 19.000 0.046 0.000 0.815 1086 A HN 0.410 nan 8.150 nan 0.000 0.443 1087 T N -0.504 114.021 114.554 -0.049 0.000 2.812 1087 T HA -0.038 4.313 4.350 0.003 0.000 0.264 1087 T C 1.447 176.097 174.700 -0.085 0.000 1.042 1087 T CA 1.397 63.437 62.100 -0.101 0.000 1.140 1087 T CB -0.369 68.331 68.868 -0.280 0.000 0.870 1087 T HN 0.404 nan 8.240 nan 0.000 0.445 1088 F N 1.638 121.606 119.950 0.030 0.000 2.206 1088 F HA 0.182 4.710 4.527 0.001 0.000 0.298 1088 F C 2.262 178.075 175.800 0.022 0.000 1.090 1088 F CA 0.183 58.191 58.000 0.013 0.000 1.323 1088 F CB -0.583 38.425 39.000 0.013 0.000 1.028 1088 F HN 0.073 nan 8.300 nan 0.000 0.492 1089 K N 0.751 121.269 120.400 0.197 0.000 2.152 1089 K HA -0.122 4.200 4.320 0.003 0.000 0.206 1089 K C 1.996 178.656 176.600 0.100 0.000 1.048 1089 K CA 1.216 57.578 56.287 0.125 0.000 0.933 1089 K CB -0.240 32.316 32.500 0.092 0.000 0.721 1089 K HN 0.178 nan 8.250 nan 0.000 0.447 1090 A N -0.116 122.763 122.820 0.097 0.000 2.239 1090 A HA 0.151 4.473 4.320 0.003 0.000 0.209 1090 A C 1.398 179.031 177.584 0.082 0.000 1.171 1090 A CA 1.018 53.104 52.037 0.082 0.000 0.768 1090 A CB -0.398 18.652 19.000 0.083 0.000 0.790 1090 A HN 0.615 nan 8.150 nan 0.000 0.478 1091 G N -2.435 106.427 108.800 0.105 0.000 2.184 1091 G HA2 0.145 4.107 3.960 0.003 0.000 0.206 1091 G HA3 0.145 4.107 3.960 0.003 0.000 0.206 1091 G C 0.431 175.394 174.900 0.105 0.000 0.995 1091 G CA 0.106 45.263 45.100 0.095 0.000 0.651 1091 G HN 1.534 nan 8.290 nan 0.000 0.511 1092 A N 0.393 123.287 122.820 0.123 0.000 2.498 1092 A HA 0.517 4.838 4.320 0.003 0.000 0.239 1092 A C 1.164 178.868 177.584 0.200 0.000 1.068 1092 A CA 0.898 53.000 52.037 0.108 0.000 0.766 1092 A CB 0.276 19.275 19.000 -0.001 0.000 1.003 1092 A HN 0.233 nan 8.150 nan 0.000 0.497 1093 D N 0.488 120.959 120.400 0.119 0.000 2.249 1093 D HA 0.270 4.912 4.640 0.003 0.000 0.205 1093 D C 0.667 177.053 176.300 0.144 0.000 0.962 1093 D CA 1.703 55.756 54.000 0.088 0.000 0.860 1093 D CB 0.298 41.135 40.800 0.061 0.000 0.955 1093 D HN 0.712 nan 8.370 nan 0.000 0.505 1094 A N 0.175 123.135 122.820 0.233 0.000 2.610 1094 A HA 0.653 4.975 4.320 0.003 0.000 0.291 1094 A C -1.610 176.105 177.584 0.220 0.000 1.086 1094 A CA -0.596 51.643 52.037 0.336 0.000 0.677 1094 A CB 1.811 21.049 19.000 0.397 0.000 1.278 1094 A HN 0.071 nan 8.150 nan 0.000 0.414 1095 I N 0.781 121.489 120.570 0.231 0.000 2.647 1095 I HA 0.591 4.763 4.170 0.003 0.000 0.295 1095 I C -1.400 174.744 176.117 0.045 0.000 1.078 1095 I CA -1.170 60.103 61.300 -0.044 0.000 1.048 1095 I CB 1.584 39.457 38.000 -0.211 0.000 1.239 1095 I HN 0.622 nan 8.210 nan 0.000 0.421 1096 I N 7.558 128.088 120.570 -0.066 0.000 2.331 1096 I HA 0.356 4.527 4.170 0.003 0.000 0.292 1096 I C -0.463 175.657 176.117 0.005 0.000 0.998 1096 I CA -0.637 60.661 61.300 -0.003 0.000 1.267 1096 I CB 1.527 39.471 38.000 -0.093 0.000 1.386 1096 I HN 0.316 nan 8.210 nan 0.000 0.476 1097 V N 3.237 123.175 119.914 0.040 0.000 2.735 1097 V HA 0.488 4.609 4.120 0.003 0.000 0.310 1097 V C -0.171 175.964 176.094 0.068 0.000 1.061 1097 V CA -0.772 61.568 62.300 0.066 0.000 0.913 1097 V CB 1.662 33.538 31.823 0.089 0.000 1.005 1097 V HN 0.560 nan 8.190 nan 0.000 0.428 1098 H N 2.907 122.044 119.070 0.110 0.000 2.732 1098 H HA 0.319 4.876 4.556 0.002 0.000 0.351 1098 H C 1.186 176.596 175.328 0.137 0.000 1.090 1098 H CA 1.156 57.283 56.048 0.132 0.000 1.431 1098 H CB 2.040 31.887 29.762 0.143 0.000 1.447 1098 H HN 1.047 nan 8.280 nan 0.000 0.582 1099 G N 2.792 111.784 108.800 0.321 0.000 2.838 1099 G HA2 -0.151 3.810 3.960 0.003 0.000 0.210 1099 G HA3 -0.151 3.810 3.960 0.003 0.000 0.210 1099 G C 1.427 176.468 174.900 0.236 0.000 1.153 1099 G CA -0.276 44.961 45.100 0.228 0.000 0.778 1099 G HN 0.570 nan 8.290 nan 0.000 0.539 1100 F N 2.207 122.246 119.950 0.148 0.000 2.161 1100 F HA -0.005 4.524 4.527 0.002 0.000 0.300 1100 F C -0.244 175.576 175.800 0.034 0.000 1.089 1100 F CA 1.044 59.087 58.000 0.072 0.000 1.282 1100 F CB -0.197 38.818 39.000 0.026 0.000 1.010 1100 F HN 0.115 nan 8.300 nan 0.000 0.485 1101 P HA 0.145 nan 4.420 nan 0.000 0.239 1101 P C -0.084 177.224 177.300 0.013 0.000 1.184 1101 P CA 1.235 64.382 63.100 0.079 0.000 0.760 1101 P CB -0.109 31.651 31.700 0.100 0.000 0.884 1102 G N -1.282 107.520 108.800 0.002 0.000 2.555 1102 G HA2 0.048 4.009 3.960 0.003 0.000 0.686 1102 G HA3 0.048 4.009 3.960 0.003 0.000 0.686 1102 G C 0.744 175.655 174.900 0.017 0.000 1.275 1102 G CA -0.478 44.614 45.100 -0.013 0.000 0.871 1102 G HN 0.068 nan 8.290 nan 0.000 0.603 1103 A N -0.315 122.510 122.820 0.009 0.000 1.930 1103 A HA 0.090 4.411 4.320 0.003 0.000 0.217 1103 A C 2.148 179.746 177.584 0.024 0.000 1.175 1103 A CA 2.583 54.632 52.037 0.020 0.000 0.627 1103 A CB -0.572 18.436 19.000 0.014 0.000 0.815 1103 A HN 1.376 nan 8.150 nan 0.000 0.443 1104 D N -0.186 120.225 120.400 0.019 0.000 2.144 1104 D HA -0.093 4.549 4.640 0.003 0.000 0.200 1104 D C 1.815 178.134 176.300 0.031 0.000 0.978 1104 D CA 1.612 55.625 54.000 0.022 0.000 0.833 1104 D CB -0.931 39.878 40.800 0.016 0.000 0.961 1104 D HN 0.288 nan 8.370 nan 0.000 0.470 1105 S N -0.287 115.435 115.700 0.037 0.000 2.383 1105 S HA -0.066 4.405 4.470 0.003 0.000 0.227 1105 S C 2.196 176.831 174.600 0.059 0.000 1.026 1105 S CA 0.796 59.026 58.200 0.050 0.000 0.981 1105 S CB -0.208 63.028 63.200 0.060 0.000 0.818 1105 S HN 0.192 nan 8.310 nan 0.000 0.472 1106 V N 1.789 121.737 119.914 0.057 0.000 2.379 1106 V HA -0.082 4.040 4.120 0.003 0.000 0.245 1106 V C 2.471 178.593 176.094 0.046 0.000 1.044 1106 V CA 1.627 63.961 62.300 0.057 0.000 1.036 1106 V CB -0.563 31.291 31.823 0.052 0.000 0.664 1106 V HN 0.273 nan 8.190 nan 0.000 0.453 1107 R N 1.398 121.921 120.500 0.039 0.000 2.120 1107 R HA -0.088 4.253 4.340 0.003 0.000 0.234 1107 R C 2.092 178.417 176.300 0.042 0.000 1.123 1107 R CA 1.841 57.961 56.100 0.034 0.000 0.975 1107 R CB -0.967 29.350 30.300 0.027 0.000 0.866 1107 R HN 0.439 nan 8.270 nan 0.000 0.446 1108 A N -0.412 122.435 122.820 0.046 0.000 1.940 1108 A HA -0.177 4.145 4.320 0.003 0.000 0.219 1108 A C 2.488 180.113 177.584 0.069 0.000 1.176 1108 A CA 1.679 53.746 52.037 0.051 0.000 0.631 1108 A CB -1.022 18.006 19.000 0.048 0.000 0.814 1108 A HN 0.547 nan 8.150 nan 0.000 0.446 1109 C N -0.911 118.434 119.300 0.075 0.000 2.466 1109 C HA 0.028 4.490 4.460 0.003 0.000 0.278 1109 C C 2.604 177.669 174.990 0.125 0.000 1.288 1109 C CA 0.804 59.885 59.018 0.104 0.000 1.722 1109 C CB -1.493 26.304 27.740 0.095 0.000 2.017 1109 C HN 0.625 nan 8.230 nan 0.000 0.488 1110 L N 1.389 122.660 121.223 0.079 0.000 2.083 1110 L HA -0.162 4.179 4.340 0.003 0.000 0.209 1110 L C 2.353 179.255 176.870 0.053 0.000 1.083 1110 L CA 1.345 56.218 54.840 0.055 0.000 0.752 1110 L CB -0.749 41.324 42.059 0.024 0.000 0.899 1110 L HN 0.415 nan 8.230 nan 0.000 0.433 1111 N N -0.255 118.478 118.700 0.056 0.000 2.120 1111 N HA -0.136 4.605 4.740 0.003 0.000 0.188 1111 N C 1.881 177.430 175.510 0.065 0.000 1.024 1111 N CA 1.248 54.327 53.050 0.048 0.000 0.852 1111 N CB -0.444 38.069 38.487 0.043 0.000 1.003 1111 N HN 0.122 nan 8.380 nan 0.000 0.424 1112 V N 1.502 121.483 119.914 0.112 0.000 2.358 1112 V HA -0.135 3.986 4.120 0.003 0.000 0.246 1112 V C 2.416 178.606 176.094 0.159 0.000 1.047 1112 V CA 1.634 64.032 62.300 0.163 0.000 1.035 1112 V CB -0.971 30.991 31.823 0.232 0.000 0.658 1112 V HN 0.273 nan 8.190 nan 0.000 0.452 1113 A N -0.260 122.659 122.820 0.166 0.000 1.902 1113 A HA -0.288 4.034 4.320 0.003 0.000 0.217 1113 A C 2.292 179.797 177.584 -0.130 0.000 1.181 1113 A CA 2.080 54.069 52.037 -0.081 0.000 0.623 1113 A CB -0.499 18.503 19.000 0.003 0.000 0.818 1113 A HN 0.632 nan 8.150 nan 0.000 0.443 1114 E N -0.359 119.815 120.200 -0.045 0.000 2.077 1114 E HA -0.246 4.105 4.350 0.003 0.000 0.193 1114 E C 2.024 178.594 176.600 -0.048 0.000 0.989 1114 E CA 1.304 57.674 56.400 -0.049 0.000 0.800 1114 E CB -0.172 29.516 29.700 -0.020 0.000 0.746 1114 E HN 0.763 nan 8.360 nan 0.000 0.452 1115 E N -0.283 119.904 120.200 -0.021 0.000 2.153 1115 E HA -0.170 4.182 4.350 0.003 0.000 0.194 1115 E C 1.586 178.165 176.600 -0.034 0.000 0.988 1115 E CA 1.150 57.544 56.400 -0.011 0.000 0.811 1115 E CB 0.068 29.782 29.700 0.023 0.000 0.746 1115 E HN 0.340 nan 8.360 nan 0.000 0.466 1116 M N -0.898 118.654 119.600 -0.079 0.000 2.356 1116 M HA 0.230 4.711 4.480 0.003 0.000 0.262 1116 M C 0.824 177.004 176.300 -0.199 0.000 1.097 1116 M CA 0.483 55.711 55.300 -0.121 0.000 0.991 1116 M CB 1.413 33.951 32.600 -0.104 0.000 1.450 1116 M HN 0.223 nan 8.290 nan 0.000 0.495 1117 G N 2.237 110.924 108.800 -0.189 0.000 2.246 1117 G HA2 -0.211 3.750 3.960 0.003 0.000 0.273 1117 G HA3 -0.211 3.750 3.960 0.003 0.000 0.273 1117 G C -0.109 174.637 174.900 -0.258 0.000 1.055 1117 G CA 0.050 45.043 45.100 -0.177 0.000 0.851 1117 G HN 0.343 nan 8.290 nan 0.000 0.500 1118 R N -0.508 119.744 120.500 -0.414 0.000 3.084 1118 R HA 0.776 5.118 4.340 0.003 0.000 0.234 1118 R C 0.130 176.238 176.300 -0.320 0.000 1.433 1118 R CA -0.788 54.999 56.100 -0.523 0.000 1.053 1118 R CB 0.607 30.102 30.300 -1.341 0.000 1.449 1118 R HN 0.462 nan 8.270 nan 0.000 0.505 1119 E N 0.027 120.123 120.200 -0.173 0.000 2.312 1119 E HA 0.498 4.850 4.350 0.003 0.000 0.267 1119 E C -0.980 175.711 176.600 0.151 0.000 0.894 1119 E CA -0.977 55.409 56.400 -0.023 0.000 0.773 1119 E CB 2.826 32.519 29.700 -0.012 0.000 1.241 1119 E HN 0.024 nan 8.360 nan 0.000 0.432 1120 V N 2.575 122.529 119.914 0.067 0.000 2.459 1120 V HA 0.377 4.498 4.120 0.003 0.000 0.295 1120 V C -1.031 175.057 176.094 -0.011 0.000 1.029 1120 V CA -0.616 61.756 62.300 0.120 0.000 0.874 1120 V CB 0.796 32.657 31.823 0.064 0.000 0.985 1120 V HN 0.511 nan 8.190 nan 0.000 0.438 1121 F N 4.518 124.454 119.950 -0.023 0.000 2.427 1121 F HA 0.559 5.087 4.527 0.002 0.000 0.346 1121 F C -0.110 175.630 175.800 -0.099 0.000 1.120 1121 F CA -0.667 57.294 58.000 -0.064 0.000 1.033 1121 F CB 1.711 40.702 39.000 -0.015 0.000 1.126 1121 F HN 0.287 nan 8.300 nan 0.000 0.462 1122 L N 5.776 126.952 121.223 -0.078 0.000 2.260 1122 L HA 0.469 4.810 4.340 0.003 0.000 0.289 1122 L C -0.913 176.007 176.870 0.083 0.000 1.057 1122 L CA -0.621 54.196 54.840 -0.038 0.000 0.811 1122 L CB 0.662 42.618 42.059 -0.171 0.000 1.184 1122 L HN 0.526 nan 8.230 nan 0.000 0.429 1123 L N 5.449 126.715 121.223 0.072 0.000 2.313 1123 L HA 0.399 4.740 4.340 0.003 0.000 0.282 1123 L C 0.995 177.953 176.870 0.148 0.000 1.092 1123 L CA 0.849 55.726 54.840 0.062 0.000 0.831 1123 L CB 0.898 42.880 42.059 -0.129 0.000 1.159 1123 L HN 0.931 nan 8.230 nan 0.000 0.442 1124 T N 1.045 115.706 114.554 0.178 0.000 3.523 1124 T HA 0.191 4.542 4.350 0.003 0.000 0.216 1124 T C 0.461 175.273 174.700 0.187 0.000 0.922 1124 T CA -0.005 62.214 62.100 0.199 0.000 1.558 1124 T CB -0.344 68.633 68.868 0.182 0.000 1.424 1124 T HN 0.588 nan 8.240 nan 0.000 0.452 1125 E N 0.354 120.636 120.200 0.136 0.000 2.204 1125 E HA 0.484 4.836 4.350 0.003 0.000 0.276 1125 E C -0.736 175.929 176.600 0.107 0.000 0.974 1125 E CA -0.562 55.906 56.400 0.114 0.000 0.815 1125 E CB 1.173 30.912 29.700 0.064 0.000 1.119 1125 E HN 0.395 nan 8.360 nan 0.000 0.393 1126 M N 1.699 121.375 119.600 0.126 0.000 2.283 1126 M HA 0.104 4.585 4.480 0.003 0.000 0.314 1126 M C 1.246 177.614 176.300 0.114 0.000 1.153 1126 M CA -0.162 55.240 55.300 0.170 0.000 1.084 1126 M CB 1.402 34.206 32.600 0.340 0.000 1.468 1126 M HN 0.663 nan 8.290 nan 0.000 0.474 1127 S N -1.144 114.656 115.700 0.167 0.000 2.503 1127 S HA 0.009 4.481 4.470 0.003 0.000 0.217 1127 S C 0.586 175.239 174.600 0.089 0.000 0.999 1127 S CA -0.168 58.090 58.200 0.097 0.000 0.914 1127 S CB -0.428 62.822 63.200 0.084 0.000 0.782 1127 S HN 0.771 nan 8.310 nan 0.000 0.520 1128 H N 0.920 119.997 119.070 0.011 0.000 2.544 1128 H HA 0.442 5.000 4.556 0.003 0.000 0.365 1128 H C -2.338 172.986 175.328 -0.005 0.000 1.268 1128 H CA -1.880 54.171 56.048 0.004 0.000 1.400 1128 H CB -0.483 29.285 29.762 0.011 0.000 1.538 1128 H HN -0.098 nan 8.280 nan 0.000 0.597 1129 P HA -0.099 nan 4.420 nan 0.000 0.216 1129 P C 1.717 178.854 177.300 -0.272 0.000 1.153 1129 P CA 2.344 65.350 63.100 -0.157 0.000 0.858 1129 P CB -0.405 31.265 31.700 -0.050 0.000 0.789 1130 G N -0.125 108.499 108.800 -0.294 0.000 2.498 1130 G HA2 -0.218 3.743 3.960 0.003 0.000 0.219 1130 G HA3 -0.218 3.743 3.960 0.003 0.000 0.219 1130 G C 1.566 176.251 174.900 -0.360 0.000 1.119 1130 G CA 0.710 45.678 45.100 -0.220 0.000 0.766 1130 G HN 0.340 nan 8.290 nan 0.000 0.552 1131 A N 0.800 123.189 122.820 -0.719 0.000 2.076 1131 A HA -0.023 4.299 4.320 0.003 0.000 0.220 1131 A C 2.073 179.526 177.584 -0.218 0.000 1.160 1131 A CA 1.649 53.455 52.037 -0.384 0.000 0.653 1131 A CB -0.270 18.521 19.000 -0.350 0.000 0.801 1131 A HN 0.489 nan 8.150 nan 0.000 0.455 1132 E N -0.730 119.331 120.200 -0.232 0.000 2.347 1132 E HA -0.103 4.248 4.350 0.003 0.000 0.196 1132 E C 1.872 178.335 176.600 -0.228 0.000 1.008 1132 E CA 0.848 57.141 56.400 -0.177 0.000 0.852 1132 E CB -0.213 29.395 29.700 -0.154 0.000 0.783 1132 E HN 0.704 nan 8.360 nan 0.000 0.505 1133 M N -0.806 118.586 119.600 -0.346 0.000 2.099 1133 M HA -0.084 4.398 4.480 0.003 0.000 0.262 1133 M C 1.174 176.971 176.300 -0.839 0.000 1.067 1133 M CA 1.786 56.682 55.300 -0.672 0.000 1.124 1133 M CB 0.052 32.096 32.600 -0.926 0.000 1.353 1133 M HN 0.127 nan 8.290 nan 0.000 0.410 1134 F N -2.068 117.853 119.950 -0.049 0.000 2.671 1134 F HA 0.247 4.775 4.527 0.003 0.000 0.303 1134 F C 1.816 177.638 175.800 0.036 0.000 0.935 1134 F CA -0.315 57.682 58.000 -0.005 0.000 1.136 1134 F CB 0.058 39.009 39.000 -0.082 0.000 0.929 1134 F HN -0.131 nan 8.300 nan 0.000 0.659 1135 I N 0.625 121.231 120.570 0.060 0.000 2.286 1135 I HA -0.251 3.921 4.170 0.003 0.000 0.245 1135 I C 2.570 178.787 176.117 0.167 0.000 1.104 1135 I CA 1.419 62.777 61.300 0.098 0.000 1.397 1135 I CB -0.355 37.650 38.000 0.008 0.000 1.072 1135 I HN 0.228 nan 8.210 nan 0.000 0.417 1136 Q N 1.118 120.957 119.800 0.065 0.000 2.096 1136 Q HA -0.209 4.132 4.340 0.003 0.000 0.204 1136 Q C 2.181 178.224 176.000 0.073 0.000 0.982 1136 Q CA 2.045 57.876 55.803 0.046 0.000 0.850 1136 Q CB -0.347 28.381 28.738 -0.016 0.000 0.901 1136 Q HN 0.561 nan 8.270 nan 0.000 0.422 1137 G N -0.535 108.319 108.800 0.091 0.000 2.509 1137 G HA2 -0.105 3.856 3.960 0.003 0.000 0.218 1137 G HA3 -0.105 3.856 3.960 0.003 0.000 0.218 1137 G C 1.126 176.098 174.900 0.119 0.000 1.124 1137 G CA 0.700 45.856 45.100 0.093 0.000 0.776 1137 G HN 0.467 nan 8.290 nan 0.000 0.547 1138 A N -0.041 122.893 122.820 0.191 0.000 2.343 1138 A HA 0.708 5.029 4.320 0.003 0.000 0.223 1138 A C 2.411 180.082 177.584 0.144 0.000 1.214 1138 A CA 1.156 53.289 52.037 0.160 0.000 0.900 1138 A CB -0.037 19.088 19.000 0.208 0.000 0.942 1138 A HN 0.458 nan 8.150 nan 0.000 0.507 1139 A N 0.756 123.666 122.820 0.151 0.000 1.933 1139 A HA -0.174 4.147 4.320 0.003 0.000 0.218 1139 A C 1.647 179.279 177.584 0.081 0.000 1.175 1139 A CA 1.962 54.077 52.037 0.130 0.000 0.628 1139 A CB -0.441 18.623 19.000 0.108 0.000 0.814 1139 A HN 0.391 nan 8.150 nan 0.000 0.444 1140 D N -0.220 120.209 120.400 0.049 0.000 2.117 1140 D HA -0.116 4.526 4.640 0.003 0.000 0.197 1140 D C 1.936 178.253 176.300 0.028 0.000 0.987 1140 D CA 1.491 55.504 54.000 0.021 0.000 0.829 1140 D CB -0.373 40.430 40.800 0.005 0.000 0.961 1140 D HN 0.663 nan 8.370 nan 0.000 0.460 1141 E N 0.040 120.261 120.200 0.035 0.000 2.106 1141 E HA -0.085 4.266 4.350 0.003 0.000 0.192 1141 E C 2.269 178.895 176.600 0.044 0.000 0.984 1141 E CA 0.383 56.800 56.400 0.028 0.000 0.806 1141 E CB 0.006 29.714 29.700 0.013 0.000 0.750 1141 E HN 0.304 nan 8.360 nan 0.000 0.458 1142 I N 1.051 121.663 120.570 0.070 0.000 2.226 1142 I HA -0.264 3.907 4.170 0.003 0.000 0.245 1142 I C 2.486 178.683 176.117 0.133 0.000 1.100 1142 I CA 0.894 62.256 61.300 0.103 0.000 1.374 1142 I CB -0.232 37.862 38.000 0.156 0.000 1.057 1142 I HN 0.100 nan 8.210 nan 0.000 0.413 1143 A N 0.705 123.595 122.820 0.117 0.000 1.898 1143 A HA -0.176 4.145 4.320 0.003 0.000 0.216 1143 A C 2.388 180.027 177.584 0.091 0.000 1.181 1143 A CA 1.290 53.397 52.037 0.117 0.000 0.620 1143 A CB -0.498 18.499 19.000 -0.006 0.000 0.819 1143 A HN 0.292 nan 8.150 nan 0.000 0.442 1144 R N -1.227 119.302 120.500 0.049 0.000 2.096 1144 R HA -0.095 4.247 4.340 0.003 0.000 0.235 1144 R C 2.318 178.656 176.300 0.063 0.000 1.127 1144 R CA 1.526 57.649 56.100 0.038 0.000 0.968 1144 R CB -0.408 29.904 30.300 0.019 0.000 0.861 1144 R HN 0.712 nan 8.270 nan 0.000 0.440 1145 M N 0.164 119.807 119.600 0.071 0.000 2.117 1145 M HA -0.110 4.372 4.480 0.003 0.000 0.262 1145 M C 2.047 178.404 176.300 0.096 0.000 1.065 1145 M CA 2.154 57.494 55.300 0.067 0.000 1.114 1145 M CB -0.381 32.253 32.600 0.056 0.000 1.361 1145 M HN 0.221 nan 8.290 nan 0.000 0.408 1146 G N -0.099 108.796 108.800 0.159 0.000 2.446 1146 G HA2 -0.203 3.759 3.960 0.003 0.000 0.217 1146 G HA3 -0.203 3.759 3.960 0.003 0.000 0.217 1146 G C 1.332 176.360 174.900 0.213 0.000 1.168 1146 G CA 1.190 46.413 45.100 0.205 0.000 0.771 1146 G HN 0.411 nan 8.290 nan 0.000 0.551 1147 V N 1.470 121.516 119.914 0.221 0.000 2.332 1147 V HA -0.178 3.944 4.120 0.003 0.000 0.248 1147 V C 2.568 178.716 176.094 0.089 0.000 1.055 1147 V CA 2.231 64.622 62.300 0.151 0.000 1.038 1147 V CB -0.452 31.416 31.823 0.074 0.000 0.651 1147 V HN 0.289 nan 8.190 nan 0.000 0.450 1148 D N 0.030 120.471 120.400 0.069 0.000 2.178 1148 D HA -0.105 4.537 4.640 0.003 0.000 0.201 1148 D C 1.921 178.245 176.300 0.040 0.000 0.980 1148 D CA 1.150 55.176 54.000 0.045 0.000 0.842 1148 D CB -0.151 40.670 40.800 0.035 0.000 0.948 1148 D HN 0.372 nan 8.370 nan 0.000 0.472 1149 L N -0.762 120.489 121.223 0.047 0.000 2.554 1149 L HA 0.159 4.500 4.340 0.003 0.000 0.226 1149 L C 1.476 178.361 176.870 0.025 0.000 1.137 1149 L CA 0.440 55.299 54.840 0.032 0.000 0.863 1149 L CB -0.009 42.067 42.059 0.029 0.000 0.985 1149 L HN 0.120 nan 8.230 nan 0.000 0.451 1150 G N 0.029 108.852 108.800 0.038 0.000 2.141 1150 G HA2 -0.240 3.722 3.960 0.003 0.000 0.242 1150 G HA3 -0.240 3.722 3.960 0.003 0.000 0.242 1150 G C 0.251 175.157 174.900 0.011 0.000 0.982 1150 G CA -0.018 45.099 45.100 0.029 0.000 0.662 1150 G HN 0.076 nan 8.290 nan 0.000 0.527 1151 V N 0.291 120.206 119.914 0.001 0.000 2.673 1151 V HA 0.243 4.364 4.120 0.003 0.000 0.303 1151 V C 1.418 177.474 176.094 -0.064 0.000 1.046 1151 V CA 1.309 63.534 62.300 -0.124 0.000 1.126 1151 V CB 1.411 33.055 31.823 -0.297 0.000 0.934 1151 V HN 0.409 nan 8.190 nan 0.000 0.487 1152 K N 2.337 122.649 120.400 -0.145 0.000 2.402 1152 K HA 0.273 4.594 4.320 0.003 0.000 0.204 1152 K C -0.075 176.501 176.600 -0.041 0.000 1.056 1152 K CA -0.104 56.185 56.287 0.004 0.000 1.069 1152 K CB 0.478 32.965 32.500 -0.021 0.000 0.888 1152 K HN 0.597 nan 8.250 nan 0.000 0.546 1153 N N 0.488 118.944 118.700 -0.406 0.000 2.296 1153 N HA 0.307 5.049 4.740 0.003 0.000 0.294 1153 N C -1.396 173.779 175.510 -0.559 0.000 1.033 1153 N CA -0.321 52.425 53.050 -0.507 0.000 0.839 1153 N CB 1.514 39.230 38.487 -1.285 0.000 1.395 1153 N HN -0.097 nan 8.380 nan 0.000 0.479 1154 Y N -0.460 119.837 120.300 -0.004 0.000 2.581 1154 Y HA 0.554 5.106 4.550 0.003 0.000 0.345 1154 Y C -0.197 175.813 175.900 0.184 0.000 1.036 1154 Y CA -0.886 57.274 58.100 0.101 0.000 1.042 1154 Y CB 1.821 40.309 38.460 0.046 0.000 1.289 1154 Y HN 0.078 nan 8.280 nan 0.000 0.471 1155 V N 1.230 121.321 119.914 0.295 0.000 2.588 1155 V HA 0.929 5.050 4.120 0.003 0.000 0.304 1155 V C -0.144 176.031 176.094 0.134 0.000 1.042 1155 V CA -0.583 61.821 62.300 0.174 0.000 0.877 1155 V CB 1.504 33.392 31.823 0.107 0.000 0.996 1155 V HN 0.937 nan 8.190 nan 0.000 0.425 1156 G N 3.853 112.705 108.800 0.087 0.000 2.672 1156 G HA2 0.781 4.742 3.960 0.003 0.000 0.292 1156 G HA3 0.781 4.742 3.960 0.003 0.000 0.292 1156 G C -3.303 171.623 174.900 0.044 0.000 1.375 1156 G CA -1.519 43.619 45.100 0.063 0.000 0.890 1156 G HN 0.491 nan 8.290 nan 0.000 0.476 1157 P HA 0.168 nan 4.420 nan 0.000 0.287 1157 P C 0.697 178.012 177.300 0.025 0.000 1.294 1157 P CA -0.018 63.099 63.100 0.029 0.000 0.776 1157 P CB 2.027 33.741 31.700 0.023 0.000 0.889 1158 S N 3.176 118.893 115.700 0.029 0.000 2.402 1158 S HA -0.108 4.364 4.470 0.003 0.000 0.229 1158 S C 1.640 176.257 174.600 0.028 0.000 1.021 1158 S CA 2.006 60.227 58.200 0.034 0.000 0.974 1158 S CB -1.041 62.174 63.200 0.025 0.000 0.800 1158 S HN 0.614 nan 8.310 nan 0.000 0.484 1159 T N -0.471 114.094 114.554 0.019 0.000 3.051 1159 T HA 0.119 4.471 4.350 0.003 0.000 0.269 1159 T C 0.782 175.482 174.700 0.001 0.000 1.127 1159 T CA 0.341 62.447 62.100 0.010 0.000 1.107 1159 T CB -0.294 68.578 68.868 0.007 0.000 0.898 1159 T HN 0.363 nan 8.240 nan 0.000 0.517 1160 R N 1.030 121.528 120.500 -0.003 0.000 2.639 1160 R HA 0.275 4.617 4.340 0.003 0.000 0.273 1160 R C -2.606 173.673 176.300 -0.034 0.000 1.732 1160 R CA -1.696 54.391 56.100 -0.021 0.000 1.586 1160 R CB 1.423 31.702 30.300 -0.035 0.000 1.263 1160 R HN 0.142 nan 8.270 nan 0.000 0.615 1161 P HA -0.230 nan 4.420 nan 0.000 0.219 1161 P C 1.268 178.441 177.300 -0.212 0.000 1.146 1161 P CA 1.044 64.140 63.100 -0.007 0.000 0.808 1161 P CB 0.347 32.142 31.700 0.158 0.000 0.779 1162 E N 0.029 120.142 120.200 -0.146 0.000 2.152 1162 E HA -0.166 4.186 4.350 0.003 0.000 0.192 1162 E C 1.681 178.146 176.600 -0.225 0.000 0.983 1162 E CA 1.131 57.414 56.400 -0.195 0.000 0.818 1162 E CB -0.607 29.034 29.700 -0.098 0.000 0.758 1162 E HN 0.157 nan 8.360 nan 0.000 0.467 1163 R N 0.250 120.652 120.500 -0.162 0.000 2.093 1163 R HA 0.068 4.410 4.340 0.003 0.000 0.224 1163 R C 2.453 178.648 176.300 -0.174 0.000 1.101 1163 R CA 0.479 56.499 56.100 -0.133 0.000 0.979 1163 R CB -0.937 29.318 30.300 -0.075 0.000 0.877 1163 R HN 0.222 nan 8.270 nan 0.000 0.441 1164 L N 1.003 122.102 121.223 -0.206 0.000 2.083 1164 L HA -0.094 4.247 4.340 0.003 0.000 0.209 1164 L C 2.405 179.032 176.870 -0.406 0.000 1.083 1164 L CA 1.657 56.375 54.840 -0.204 0.000 0.752 1164 L CB -0.689 41.314 42.059 -0.093 0.000 0.899 1164 L HN 0.093 nan 8.230 nan 0.000 0.433 1165 S N -0.936 114.278 115.700 -0.809 0.000 2.368 1165 S HA -0.232 4.240 4.470 0.003 0.000 0.224 1165 S C 2.274 176.649 174.600 -0.375 0.000 1.029 1165 S CA 1.274 58.891 58.200 -0.971 0.000 0.988 1165 S CB -0.279 62.233 63.200 -1.148 0.000 0.838 1165 S HN 0.461 nan 8.310 nan 0.000 0.462 1166 R N 0.953 121.288 120.500 -0.275 0.000 2.096 1166 R HA 0.038 4.379 4.340 0.003 0.000 0.235 1166 R C 2.167 178.389 176.300 -0.130 0.000 1.127 1166 R CA 1.638 57.644 56.100 -0.157 0.000 0.968 1166 R CB -1.185 29.043 30.300 -0.120 0.000 0.861 1166 R HN 0.493 nan 8.270 nan 0.000 0.440 1167 L N 0.510 121.651 121.223 -0.137 0.000 2.046 1167 L HA -0.032 4.310 4.340 0.003 0.000 0.208 1167 L C 2.267 179.050 176.870 -0.146 0.000 1.077 1167 L CA 2.010 56.776 54.840 -0.123 0.000 0.747 1167 L CB -0.689 41.315 42.059 -0.091 0.000 0.896 1167 L HN 0.157 nan 8.230 nan 0.000 0.432 1168 R N 0.378 120.809 120.500 -0.115 0.000 2.096 1168 R HA -0.214 4.128 4.340 0.003 0.000 0.235 1168 R C 2.265 178.525 176.300 -0.066 0.000 1.127 1168 R CA 2.038 58.100 56.100 -0.065 0.000 0.968 1168 R CB -0.756 29.569 30.300 0.042 0.000 0.861 1168 R HN 0.681 nan 8.270 nan 0.000 0.440 1169 E N -0.256 119.902 120.200 -0.070 0.000 2.110 1169 E HA -0.175 4.177 4.350 0.003 0.000 0.193 1169 E C 1.832 178.393 176.600 -0.065 0.000 0.988 1169 E CA 1.615 57.984 56.400 -0.051 0.000 0.804 1169 E CB -0.110 29.558 29.700 -0.053 0.000 0.745 1169 E HN 0.495 nan 8.360 nan 0.000 0.458 1170 I N 1.385 121.898 120.570 -0.094 0.000 2.286 1170 I HA -0.196 3.976 4.170 0.003 0.000 0.245 1170 I C 2.536 178.571 176.117 -0.136 0.000 1.104 1170 I CA 0.830 62.071 61.300 -0.099 0.000 1.397 1170 I CB -0.224 37.716 38.000 -0.101 0.000 1.072 1170 I HN 0.277 nan 8.210 nan 0.000 0.417 1171 I N -1.011 119.422 120.570 -0.229 0.000 3.251 1171 I HA 0.318 4.489 4.170 0.003 0.000 0.277 1171 I C 1.045 177.084 176.117 -0.131 0.000 1.268 1171 I CA 0.374 61.496 61.300 -0.297 0.000 1.449 1171 I CB -0.845 36.732 38.000 -0.706 0.000 1.083 1171 I HN 0.239 nan 8.210 nan 0.000 0.464 1172 G N 1.702 110.455 108.800 -0.079 0.000 2.795 1172 G HA2 -0.206 3.755 3.960 0.003 0.000 0.664 1172 G HA3 -0.206 3.755 3.960 0.003 0.000 0.664 1172 G C 0.039 174.939 174.900 0.001 0.000 1.381 1172 G CA -0.007 45.078 45.100 -0.025 0.000 0.853 1172 G HN 0.303 nan 8.290 nan 0.000 0.545 1173 Q N 0.010 119.822 119.800 0.021 0.000 2.378 1173 Q HA 0.000 4.342 4.340 0.003 0.000 0.205 1173 Q C 2.129 178.164 176.000 0.057 0.000 0.954 1173 Q CA 2.014 57.841 55.803 0.040 0.000 0.901 1173 Q CB -0.076 28.684 28.738 0.036 0.000 0.981 1173 Q HN 0.845 nan 8.270 nan 0.000 0.483 1174 D N -0.217 120.215 120.400 0.052 0.000 2.277 1174 D HA -0.023 4.619 4.640 0.003 0.000 0.208 1174 D C 0.400 176.760 176.300 0.100 0.000 0.962 1174 D CA 0.174 54.213 54.000 0.065 0.000 0.865 1174 D CB -0.140 40.688 40.800 0.047 0.000 0.939 1174 D HN -0.200 nan 8.370 nan 0.000 0.510 1175 S N -0.349 115.417 115.700 0.111 0.000 2.585 1175 S HA 0.272 4.744 4.470 0.003 0.000 0.273 1175 S C -0.452 174.297 174.600 0.248 0.000 1.339 1175 S CA -0.675 57.637 58.200 0.186 0.000 1.028 1175 S CB 0.408 63.717 63.200 0.182 0.000 0.906 1175 S HN 0.232 nan 8.310 nan 0.000 0.528 1176 F N 2.850 122.860 119.950 0.099 0.000 2.408 1176 F HA 0.630 5.158 4.527 0.002 0.000 0.344 1176 F C -0.731 175.175 175.800 0.176 0.000 1.112 1176 F CA -1.182 56.876 58.000 0.097 0.000 1.096 1176 F CB 0.766 39.787 39.000 0.034 0.000 1.129 1176 F HN 0.329 nan 8.300 nan 0.000 0.486 1177 L N 8.809 129.877 121.223 -0.257 0.000 2.406 1177 L HA 0.611 4.952 4.340 0.003 0.000 0.272 1177 L C -1.141 175.551 176.870 -0.295 0.000 0.980 1177 L CA -0.656 54.110 54.840 -0.123 0.000 0.831 1177 L CB 1.353 43.404 42.059 -0.012 0.000 1.253 1177 L HN 0.588 nan 8.230 nan 0.000 0.406 1178 I N 0.948 121.437 120.570 -0.135 0.000 2.797 1178 I HA 0.850 5.022 4.170 0.003 0.000 0.307 1178 I C -0.646 175.451 176.117 -0.034 0.000 1.033 1178 I CA -0.579 60.640 61.300 -0.135 0.000 1.071 1178 I CB 2.198 40.123 38.000 -0.124 0.000 1.255 1178 I HN 0.631 nan 8.210 nan 0.000 0.445 1179 S N 5.178 120.857 115.700 -0.035 0.000 2.720 1179 S HA 0.616 5.088 4.470 0.003 0.000 0.278 1179 S C -2.865 171.732 174.600 -0.004 0.000 1.172 1179 S CA -0.989 57.209 58.200 -0.003 0.000 1.019 1179 S CB 1.747 64.956 63.200 0.014 0.000 1.049 1179 S HN 0.662 nan 8.310 nan 0.000 0.483 1180 P HA 0.601 nan 4.420 nan 0.000 0.283 1180 P C 0.529 177.838 177.300 0.015 0.000 1.278 1180 P CA 0.097 63.199 63.100 0.003 0.000 0.834 1180 P CB 1.227 32.927 31.700 0.001 0.000 1.150 1181 G N -1.132 107.676 108.800 0.012 0.000 2.168 1181 G HA2 -0.138 3.823 3.960 0.003 0.000 0.197 1181 G HA3 -0.138 3.823 3.960 0.003 0.000 0.197 1181 G C -0.306 174.596 174.900 0.004 0.000 0.997 1181 G CA -0.269 44.840 45.100 0.015 0.000 0.658 1181 G HN 0.478 nan 8.290 nan 0.000 0.513 1182 V N 0.842 120.753 119.914 -0.004 0.000 2.461 1182 V HA 0.659 4.781 4.120 0.003 0.000 0.275 1182 V C 1.553 177.631 176.094 -0.026 0.000 1.047 1182 V CA 1.319 63.612 62.300 -0.012 0.000 0.955 1182 V CB 0.548 32.364 31.823 -0.012 0.000 0.988 1182 V HN 1.956 nan 8.190 nan 0.000 0.471 1183 G N 4.960 113.743 108.800 -0.028 0.000 3.226 1183 G HA2 -0.206 3.755 3.960 0.003 0.000 0.270 1183 G HA3 -0.206 3.755 3.960 0.003 0.000 0.270 1183 G C 1.160 176.035 174.900 -0.041 0.000 1.592 1183 G CA 0.337 45.412 45.100 -0.041 0.000 1.055 1183 G HN 1.324 nan 8.290 nan 0.000 0.582 1184 A N -0.089 122.697 122.820 -0.057 0.000 1.917 1184 A HA -0.061 4.261 4.320 0.003 0.000 0.219 1184 A C 2.222 179.790 177.584 -0.027 0.000 1.182 1184 A CA 2.645 54.651 52.037 -0.052 0.000 0.633 1184 A CB -0.594 18.361 19.000 -0.075 0.000 0.819 1184 A HN 0.783 nan 8.150 nan 0.000 0.448 1185 Q N -2.166 117.624 119.800 -0.016 0.000 2.451 1185 Q HA 0.269 4.610 4.340 0.003 0.000 0.206 1185 Q C 1.242 177.242 176.000 0.000 0.000 0.947 1185 Q CA 0.458 56.262 55.803 0.001 0.000 0.937 1185 Q CB 0.198 28.946 28.738 0.017 0.000 1.025 1185 Q HN 0.905 nan 8.270 nan 0.000 0.511 1186 G N -0.000 108.796 108.800 -0.007 0.000 2.253 1186 G HA2 -0.199 3.762 3.960 0.003 0.000 0.209 1186 G HA3 -0.199 3.762 3.960 0.003 0.000 0.209 1186 G C 0.416 175.315 174.900 -0.003 0.000 0.997 1186 G CA -0.501 44.595 45.100 -0.006 0.000 0.640 1186 G HN 0.510 nan 8.290 nan 0.000 0.496 1187 G N 0.094 108.894 108.800 0.000 0.000 2.544 1187 G HA2 0.445 4.406 3.960 0.003 0.000 0.242 1187 G HA3 0.445 4.406 3.960 0.003 0.000 0.242 1187 G C -0.542 174.358 174.900 0.001 0.000 1.247 1187 G CA 0.725 45.829 45.100 0.006 0.000 0.840 1187 G HN 0.432 nan 8.290 nan 0.000 0.578 1188 D N 1.182 121.586 120.400 0.007 0.000 2.217 1188 D HA 0.426 5.068 4.640 0.003 0.000 0.243 1188 D C -1.424 174.876 176.300 -0.000 0.000 1.054 1188 D CA -1.852 52.148 54.000 0.000 0.000 0.838 1188 D CB 2.287 43.089 40.800 0.003 0.000 1.162 1188 D HN 0.016 nan 8.370 nan 0.000 0.472 1189 P HA -0.056 nan 4.420 nan 0.000 0.213 1189 P C 1.328 178.618 177.300 -0.016 0.000 1.170 1189 P CA 1.363 64.455 63.100 -0.013 0.000 0.898 1189 P CB 0.085 31.773 31.700 -0.020 0.000 0.787 1190 G N 0.077 108.864 108.800 -0.021 0.000 2.459 1190 G HA2 -0.257 3.704 3.960 0.003 0.000 0.217 1190 G HA3 -0.257 3.704 3.960 0.003 0.000 0.217 1190 G C 1.527 176.399 174.900 -0.045 0.000 1.183 1190 G CA 0.738 45.818 45.100 -0.033 0.000 0.776 1190 G HN 0.205 nan 8.290 nan 0.000 0.552 1191 E N 0.316 120.502 120.200 -0.023 0.000 2.110 1191 E HA -0.087 4.264 4.350 0.003 0.000 0.193 1191 E C 2.770 179.378 176.600 0.013 0.000 0.988 1191 E CA 1.359 57.752 56.400 -0.012 0.000 0.804 1191 E CB -0.632 29.089 29.700 0.036 0.000 0.745 1191 E HN 0.360 nan 8.360 nan 0.000 0.458 1192 T N 1.653 116.228 114.554 0.035 0.000 2.821 1192 T HA -0.037 4.314 4.350 0.003 0.000 0.267 1192 T C 1.960 176.680 174.700 0.034 0.000 1.046 1192 T CA 0.550 62.698 62.100 0.079 0.000 1.139 1192 T CB -0.109 68.788 68.868 0.049 0.000 0.871 1192 T HN 0.101 nan 8.240 nan 0.000 0.454 1193 L N 0.621 121.826 121.223 -0.030 0.000 2.622 1193 L HA 0.072 4.413 4.340 0.003 0.000 0.233 1193 L C 2.522 179.301 176.870 -0.151 0.000 1.156 1193 L CA 0.564 55.369 54.840 -0.058 0.000 0.866 1193 L CB -0.361 41.672 42.059 -0.043 0.000 0.980 1193 L HN 0.168 nan 8.230 nan 0.000 0.448 1194 R N -0.731 119.588 120.500 -0.301 0.000 2.148 1194 R HA -0.072 4.269 4.340 0.003 0.000 0.227 1194 R C 1.409 177.252 176.300 -0.762 0.000 1.103 1194 R CA 1.329 57.061 56.100 -0.614 0.000 0.983 1194 R CB 0.017 29.724 30.300 -0.988 0.000 0.874 1194 R HN 0.322 nan 8.270 nan 0.000 0.451 1195 F N -1.032 118.910 119.950 -0.014 0.000 2.699 1195 F HA 0.364 4.892 4.527 0.002 0.000 0.295 1195 F C 0.926 176.709 175.800 -0.028 0.000 1.052 1195 F CA -0.607 57.382 58.000 -0.019 0.000 1.239 1195 F CB 0.193 39.181 39.000 -0.021 0.000 1.018 1195 F HN -0.147 nan 8.300 nan 0.000 0.627 1196 A N 0.549 123.442 122.820 0.122 0.000 2.293 1196 A HA 0.271 4.592 4.320 0.003 0.000 0.302 1196 A C 0.627 178.195 177.584 -0.026 0.000 1.119 1196 A CA -0.375 51.678 52.037 0.026 0.000 0.823 1196 A CB 0.270 19.276 19.000 0.010 0.000 1.097 1196 A HN 0.230 nan 8.150 nan 0.000 0.491 1197 D N 0.304 120.644 120.400 -0.100 0.000 2.194 1197 D HA 0.214 4.856 4.640 0.003 0.000 0.204 1197 D C 0.651 176.928 176.300 -0.038 0.000 0.964 1197 D CA 1.750 55.717 54.000 -0.055 0.000 0.846 1197 D CB 0.276 41.039 40.800 -0.062 0.000 0.962 1197 D HN 0.662 nan 8.370 nan 0.000 0.490 1198 A N 0.586 123.331 122.820 -0.125 0.000 2.572 1198 A HA 0.595 4.916 4.320 0.003 0.000 0.295 1198 A C -0.833 176.723 177.584 -0.047 0.000 1.072 1198 A CA -0.806 51.209 52.037 -0.037 0.000 0.691 1198 A CB 1.299 20.316 19.000 0.028 0.000 1.291 1198 A HN 0.106 nan 8.150 nan 0.000 0.404 1199 I N -0.702 119.860 120.570 -0.013 0.000 2.525 1199 I HA 0.716 4.887 4.170 0.003 0.000 0.301 1199 I C -0.767 175.343 176.117 -0.011 0.000 0.992 1199 I CA -0.811 60.481 61.300 -0.013 0.000 1.162 1199 I CB 1.518 39.514 38.000 -0.006 0.000 1.332 1199 I HN 0.467 nan 8.210 nan 0.000 0.458 1200 I N 5.456 126.016 120.570 -0.017 0.000 2.331 1200 I HA 0.436 4.607 4.170 0.003 0.000 0.292 1200 I C -0.629 175.483 176.117 -0.008 0.000 0.998 1200 I CA -0.741 60.549 61.300 -0.017 0.000 1.267 1200 I CB 1.798 39.779 38.000 -0.031 0.000 1.386 1200 I HN 0.353 nan 8.210 nan 0.000 0.476 1201 V N 5.688 125.602 119.914 -0.000 0.000 2.577 1201 V HA 0.539 4.660 4.120 0.003 0.000 0.303 1201 V C 0.463 176.564 176.094 0.010 0.000 1.042 1201 V CA -0.321 61.973 62.300 -0.010 0.000 0.872 1201 V CB 1.385 33.194 31.823 -0.022 0.000 0.998 1201 V HN 0.961 nan 8.190 nan 0.000 0.423 1202 G N 3.152 111.942 108.800 -0.017 0.000 2.508 1202 G HA2 0.121 4.083 3.960 0.003 0.000 0.217 1202 G HA3 0.121 4.083 3.960 0.003 0.000 0.217 1202 G C 1.078 175.708 174.900 -0.450 0.000 2.004 1202 G CA -0.125 44.984 45.100 0.016 0.000 0.750 1202 G HN 0.542 nan 8.290 nan 0.000 0.730 1203 R N 0.615 120.688 120.500 -0.712 0.000 2.117 1203 R HA -0.073 4.269 4.340 0.003 0.000 0.243 1203 R C 2.846 178.852 176.300 -0.489 0.000 1.143 1203 R CA 1.634 57.174 56.100 -0.934 0.000 0.968 1203 R CB -0.401 29.602 30.300 -0.494 0.000 0.863 1203 R HN 0.298 nan 8.270 nan 0.000 0.444 1204 S N 0.348 115.884 115.700 -0.273 0.000 2.419 1204 S HA -0.104 4.367 4.470 0.003 0.000 0.235 1204 S C 1.798 176.314 174.600 -0.139 0.000 1.019 1204 S CA 1.074 59.176 58.200 -0.163 0.000 0.982 1204 S CB -0.076 63.059 63.200 -0.108 0.000 0.789 1204 S HN 0.253 nan 8.310 nan 0.000 0.490 1205 I N -0.185 120.298 120.570 -0.146 0.000 2.685 1205 I HA -0.026 4.145 4.170 0.003 0.000 0.251 1205 I C 2.108 178.217 176.117 -0.014 0.000 1.102 1205 I CA 0.588 61.850 61.300 -0.063 0.000 1.442 1205 I CB -0.311 37.684 38.000 -0.009 0.000 1.194 1205 I HN 0.374 nan 8.210 nan 0.000 0.448 1206 Y N 0.769 121.067 120.300 -0.003 0.000 2.571 1206 Y HA 0.148 4.699 4.550 0.003 0.000 0.294 1206 Y C 1.625 177.529 175.900 0.007 0.000 1.141 1206 Y CA 0.722 58.825 58.100 0.005 0.000 1.308 1206 Y CB -0.852 37.615 38.460 0.013 0.000 1.002 1206 Y HN 0.049 nan 8.280 nan 0.000 0.551 1207 L N 0.548 121.734 121.223 -0.062 0.000 2.640 1207 L HA 0.466 4.807 4.340 0.003 0.000 0.230 1207 L C 1.281 178.146 176.870 -0.008 0.000 1.123 1207 L CA -0.182 54.660 54.840 0.003 0.000 0.900 1207 L CB -0.264 41.745 42.059 -0.084 0.000 1.146 1207 L HN 0.261 nan 8.230 nan 0.000 0.484 1208 A N 0.007 122.815 122.820 -0.021 0.000 2.425 1208 A HA 0.038 4.360 4.320 0.003 0.000 0.242 1208 A C 0.759 178.347 177.584 0.007 0.000 1.077 1208 A CA -0.242 51.785 52.037 -0.017 0.000 0.781 1208 A CB 0.282 19.265 19.000 -0.028 0.000 1.020 1208 A HN 0.136 nan 8.150 nan 0.000 0.494 1209 D N 0.080 120.481 120.400 0.002 0.000 2.178 1209 D HA -0.077 4.564 4.640 0.003 0.000 0.201 1209 D C 0.174 176.482 176.300 0.014 0.000 0.980 1209 D CA 1.540 55.546 54.000 0.010 0.000 0.842 1209 D CB 0.114 40.917 40.800 0.005 0.000 0.948 1209 D HN 0.503 nan 8.370 nan 0.000 0.472 1210 N N -0.606 118.099 118.700 0.007 0.000 2.664 1210 N HA 0.147 4.889 4.740 0.003 0.000 0.257 1210 N C -2.283 173.230 175.510 0.006 0.000 1.108 1210 N CA -1.731 51.326 53.050 0.012 0.000 0.822 1210 N CB 1.843 40.334 38.487 0.007 0.000 1.199 1210 N HN -0.270 nan 8.380 nan 0.000 0.529 1211 P HA -0.092 nan 4.420 nan 0.000 0.216 1211 P C 1.014 178.318 177.300 0.007 0.000 1.153 1211 P CA 1.340 64.451 63.100 0.019 0.000 0.858 1211 P CB 0.381 32.111 31.700 0.050 0.000 0.789 1212 A N -0.113 122.731 122.820 0.040 0.000 1.902 1212 A HA -0.116 4.205 4.320 0.003 0.000 0.217 1212 A C 2.316 179.857 177.584 -0.072 0.000 1.181 1212 A CA 2.092 54.174 52.037 0.076 0.000 0.623 1212 A CB -1.581 17.529 19.000 0.183 0.000 0.818 1212 A HN 0.200 nan 8.150 nan 0.000 0.443 1213 A N -0.251 122.542 122.820 -0.044 0.000 1.930 1213 A HA 0.210 4.532 4.320 0.003 0.000 0.217 1213 A C 2.477 179.986 177.584 -0.124 0.000 1.175 1213 A CA 1.922 53.911 52.037 -0.079 0.000 0.627 1213 A CB -0.912 18.067 19.000 -0.035 0.000 0.815 1213 A HN 0.998 nan 8.150 nan 0.000 0.443 1214 A N -0.045 122.715 122.820 -0.099 0.000 1.877 1214 A HA 0.177 4.499 4.320 0.003 0.000 0.216 1214 A C 2.505 179.998 177.584 -0.152 0.000 1.186 1214 A CA 2.028 54.004 52.037 -0.102 0.000 0.620 1214 A CB -1.014 17.943 19.000 -0.072 0.000 0.822 1214 A HN 1.024 nan 8.150 nan 0.000 0.443 1215 A N -0.168 122.534 122.820 -0.197 0.000 1.902 1215 A HA 0.176 4.498 4.320 0.003 0.000 0.217 1215 A C 2.490 179.795 177.584 -0.464 0.000 1.181 1215 A CA 2.032 53.908 52.037 -0.269 0.000 0.623 1215 A CB -0.975 17.892 19.000 -0.222 0.000 0.818 1215 A HN 1.045 nan 8.150 nan 0.000 0.443 1216 A N -0.447 121.967 122.820 -0.676 0.000 1.902 1216 A HA 0.121 4.443 4.320 0.003 0.000 0.217 1216 A C 2.396 179.813 177.584 -0.278 0.000 1.181 1216 A CA 1.908 53.555 52.037 -0.650 0.000 0.623 1216 A CB -1.344 17.352 19.000 -0.507 0.000 0.818 1216 A HN 0.713 nan 8.150 nan 0.000 0.443 1217 G N -0.046 108.635 108.800 -0.199 0.000 2.418 1217 G HA2 -0.174 3.788 3.960 0.003 0.000 0.217 1217 G HA3 -0.174 3.788 3.960 0.003 0.000 0.217 1217 G C 1.525 176.366 174.900 -0.099 0.000 1.158 1217 G CA 1.105 46.136 45.100 -0.116 0.000 0.771 1217 G HN 0.472 nan 8.290 nan 0.000 0.545 1218 I N 0.849 121.352 120.570 -0.112 0.000 2.179 1218 I HA -0.139 4.033 4.170 0.003 0.000 0.242 1218 I C 2.534 178.612 176.117 -0.066 0.000 1.088 1218 I CA 0.538 61.791 61.300 -0.079 0.000 1.357 1218 I CB -0.115 37.840 38.000 -0.074 0.000 1.051 1218 I HN 0.066 nan 8.210 nan 0.000 0.409 1219 I N 0.570 121.088 120.570 -0.087 0.000 2.208 1219 I HA -0.252 3.920 4.170 0.003 0.000 0.245 1219 I C 2.564 178.665 176.117 -0.027 0.000 1.097 1219 I CA 1.521 62.796 61.300 -0.042 0.000 1.363 1219 I CB -1.371 36.611 38.000 -0.030 0.000 1.051 1219 I HN 0.316 nan 8.210 nan 0.000 0.413 1220 E N 0.944 121.118 120.200 -0.043 0.000 2.070 1220 E HA -0.183 4.169 4.350 0.003 0.000 0.197 1220 E C 2.349 178.937 176.600 -0.021 0.000 1.004 1220 E CA 1.621 58.005 56.400 -0.026 0.000 0.805 1220 E CB -0.327 29.353 29.700 -0.034 0.000 0.744 1220 E HN 0.424 nan 8.360 nan 0.000 0.451 1221 S N 1.012 116.695 115.700 -0.028 0.000 2.356 1221 S HA -0.123 4.349 4.470 0.003 0.000 0.223 1221 S C 2.199 176.787 174.600 -0.019 0.000 1.032 1221 S CA 0.914 59.099 58.200 -0.024 0.000 1.005 1221 S CB -0.299 62.885 63.200 -0.028 0.000 0.867 1221 S HN 0.196 nan 8.310 nan 0.000 0.449 1222 I N 1.539 122.099 120.570 -0.017 0.000 2.091 1222 I HA -0.284 3.888 4.170 0.003 0.000 0.239 1222 I C 2.434 178.548 176.117 -0.004 0.000 1.061 1222 I CA 1.452 62.746 61.300 -0.010 0.000 1.317 1222 I CB -0.392 37.607 38.000 -0.002 0.000 1.031 1222 I HN 0.243 nan 8.210 nan 0.000 0.401 1223 K N 0.477 120.879 120.400 0.002 0.000 2.160 1223 K HA -0.230 4.091 4.320 0.003 0.000 0.206 1223 K C 1.561 178.162 176.600 0.000 0.000 1.047 1223 K CA 1.676 57.967 56.287 0.007 0.000 0.930 1223 K CB -0.272 32.236 32.500 0.014 0.000 0.720 1223 K HN 0.377 nan 8.250 nan 0.000 0.450 1224 D N 0.729 121.125 120.400 -0.006 0.000 2.264 1224 D HA -0.043 4.598 4.640 0.003 0.000 0.208 1224 D C 1.034 177.326 176.300 -0.013 0.000 0.966 1224 D CA 0.658 54.653 54.000 -0.009 0.000 0.864 1224 D CB -0.058 40.735 40.800 -0.011 0.000 0.933 1224 D HN 0.146 nan 8.370 nan 0.000 0.499 1225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 1225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 1225 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1225 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 1225 L HN 0.000 nan 8.230 nan 0.000 0.502