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 2q7t_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MMSIAQVRSA GSAGNFYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGADXXXXX XXSNRHRPGY DLTFSAPKSV SMMAMLGGDK DATA SEQUENCE RLIDAHNQAV DFAVRQVEAL ASTRVMTDGQ SETVLTGNLV MALFNHDTSR DATA SEQUENCE DQEPQLHTHA VVANVTQHNG EWKTLSSDKV GKTGFIENVY ANQIAFGRLY DATA SEQUENCE REKLKEQVEA LGYETEVVGK HGMWEMPGVP VEAFSXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXSKQHVDP EIKMAEWMQT LKETGFDIRA YRDAADQRAD 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.234 176.300 -0.109 0.000 1.140 1001 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1001 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1002 M N 1.893 121.387 119.600 -0.176 0.000 2.294 1002 M HA 0.671 5.151 4.480 -0.000 0.000 0.335 1002 M C -1.414 174.714 176.300 -0.286 0.000 1.079 1002 M CA -0.062 54.953 55.300 -0.475 0.000 0.982 1002 M CB 1.791 34.034 32.600 -0.594 0.000 1.651 1002 M HN 0.816 nan 8.290 nan 0.000 0.437 1003 S N 4.808 120.331 115.700 -0.295 0.000 2.568 1003 S HA 0.741 5.211 4.470 -0.000 0.000 0.302 1003 S C -0.729 173.787 174.600 -0.140 0.000 1.082 1003 S CA -0.740 57.377 58.200 -0.139 0.000 1.009 1003 S CB 1.655 64.812 63.200 -0.072 0.000 1.069 1003 S HN 0.680 nan 8.310 nan 0.000 0.500 1004 I N 1.418 121.948 120.570 -0.067 0.000 2.569 1004 I HA 0.790 4.960 4.170 -0.000 0.000 0.296 1004 I C -0.269 175.877 176.117 0.047 0.000 1.028 1004 I CA -0.625 60.612 61.300 -0.105 0.000 1.082 1004 I CB 1.920 39.673 38.000 -0.413 0.000 1.264 1004 I HN 0.737 nan 8.210 nan 0.000 0.429 1005 A N 4.949 127.827 122.820 0.096 0.000 2.594 1005 A HA 0.692 5.011 4.320 -0.000 0.000 0.295 1005 A C -1.541 176.175 177.584 0.221 0.000 1.071 1005 A CA -0.758 51.380 52.037 0.167 0.000 0.685 1005 A CB 1.940 21.034 19.000 0.158 0.000 1.285 1005 A HN 0.544 nan 8.150 nan 0.000 0.405 1006 Q N 0.626 120.551 119.800 0.209 0.000 2.230 1006 Q HA 0.459 4.799 4.340 -0.000 0.000 0.253 1006 Q C -0.544 175.516 176.000 0.101 0.000 0.919 1006 Q CA -0.644 55.265 55.803 0.177 0.000 0.908 1006 Q CB 1.879 30.712 28.738 0.159 0.000 1.245 1006 Q HN 0.458 nan 8.270 nan 0.000 0.437 1007 V N 3.650 123.589 119.914 0.041 0.000 2.389 1007 V HA 0.093 4.213 4.120 -0.000 0.000 0.264 1007 V C 1.682 177.785 176.094 0.015 0.000 1.049 1007 V CA 0.056 62.397 62.300 0.069 0.000 0.932 1007 V CB 0.648 32.516 31.823 0.074 0.000 1.011 1007 V HN 0.735 nan 8.190 nan 0.000 0.475 1008 R N 3.628 124.142 120.500 0.023 0.000 2.062 1008 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 1008 R C 0.664 176.966 176.300 0.002 0.000 1.136 1008 R CA 1.460 57.564 56.100 0.007 0.000 0.948 1008 R CB 0.244 30.542 30.300 -0.002 0.000 0.845 1008 R HN 0.766 nan 8.270 nan 0.000 0.430 1009 S N -1.942 113.759 115.700 0.002 0.000 2.619 1009 S HA 0.531 5.001 4.470 -0.000 0.000 0.280 1009 S C 0.181 174.778 174.600 -0.005 0.000 1.150 1009 S CA -0.458 57.740 58.200 -0.003 0.000 0.978 1009 S CB 1.994 65.190 63.200 -0.006 0.000 1.041 1009 S HN 0.260 nan 8.310 nan 0.000 0.485 1010 A N 3.311 126.114 122.820 -0.028 0.000 2.024 1010 A HA 0.149 4.468 4.320 -0.000 0.000 0.220 1010 A C 1.871 179.432 177.584 -0.039 0.000 1.164 1010 A CA 1.939 53.936 52.037 -0.066 0.000 0.643 1010 A CB -1.404 17.540 19.000 -0.094 0.000 0.806 1010 A HN 1.187 nan 8.150 nan 0.000 0.451 1011 G N -0.690 108.102 108.800 -0.014 0.000 2.637 1011 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 1011 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 1011 G C 1.756 176.669 174.900 0.022 0.000 1.289 1011 G CA 1.085 46.187 45.100 0.002 0.000 0.816 1011 G HN 0.458 nan 8.290 nan 0.000 0.580 1012 S N 1.166 116.874 115.700 0.014 0.000 2.420 1012 S HA -0.071 4.398 4.470 -0.000 0.000 0.237 1012 S C 2.648 177.281 174.600 0.055 0.000 1.023 1012 S CA 1.249 59.461 58.200 0.018 0.000 0.991 1012 S CB -0.451 62.736 63.200 -0.021 0.000 0.792 1012 S HN 0.667 nan 8.310 nan 0.000 0.488 1013 A N 1.833 124.700 122.820 0.079 0.000 1.837 1013 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 1013 A C 2.430 180.229 177.584 0.358 0.000 1.210 1013 A CA 1.901 54.066 52.037 0.213 0.000 0.632 1013 A CB -1.696 17.448 19.000 0.241 0.000 0.843 1013 A HN 0.516 nan 8.150 nan 0.000 0.448 1014 G N -0.485 108.496 108.800 0.302 0.000 2.507 1014 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 1014 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 1014 G C 1.554 176.599 174.900 0.242 0.000 1.119 1014 G CA 1.347 46.701 45.100 0.422 0.000 0.751 1014 G HN 0.573 nan 8.290 nan 0.000 0.574 1015 N N -0.109 118.677 118.700 0.144 0.000 2.171 1015 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 1015 N C 1.967 177.502 175.510 0.041 0.000 1.021 1015 N CA 0.906 54.006 53.050 0.083 0.000 0.854 1015 N CB -0.220 38.306 38.487 0.065 0.000 0.994 1015 N HN 0.300 nan 8.380 nan 0.000 0.426 1016 F N 1.180 121.055 119.950 -0.125 0.000 2.102 1016 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 1016 F C 1.741 177.408 175.800 -0.221 0.000 1.105 1016 F CA 1.352 59.209 58.000 -0.237 0.000 1.239 1016 F CB -0.894 37.848 39.000 -0.429 0.000 0.991 1016 F HN 0.024 nan 8.300 nan 0.000 0.474 1017 Y N 0.274 120.288 120.300 -0.478 0.000 2.421 1017 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 1017 Y C 2.365 178.000 175.900 -0.442 0.000 1.136 1017 Y CA 1.356 59.016 58.100 -0.732 0.000 1.255 1017 Y CB -0.670 37.074 38.460 -1.192 0.000 0.991 1017 Y HN 0.229 nan 8.280 nan 0.000 0.552 1018 T N -3.037 111.439 114.554 -0.130 0.000 3.092 1018 T HA 0.011 4.361 4.350 -0.000 0.000 0.258 1018 T C 0.135 174.931 174.700 0.161 0.000 1.031 1018 T CA -0.424 61.710 62.100 0.058 0.000 0.925 1018 T CB -0.293 68.612 68.868 0.061 0.000 1.036 1018 T HN 0.213 nan 8.240 nan 0.000 0.544 1019 D N 1.774 122.190 120.400 0.025 0.000 2.343 1019 D HA 0.082 4.722 4.640 -0.000 0.000 0.255 1019 D C 1.025 177.253 176.300 -0.121 0.000 1.187 1019 D CA -0.291 53.695 54.000 -0.023 0.000 0.875 1019 D CB 1.363 42.121 40.800 -0.069 0.000 1.136 1019 D HN 0.149 nan 8.370 nan 0.000 0.469 1020 K N 3.285 123.552 120.400 -0.222 0.000 2.160 1020 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 1020 K C 0.658 176.873 176.600 -0.642 0.000 1.047 1020 K CA 1.327 57.160 56.287 -0.757 0.000 0.930 1020 K CB 0.117 32.404 32.500 -0.354 0.000 0.720 1020 K HN 0.451 nan 8.250 nan 0.000 0.450 1021 D N 0.771 120.994 120.400 -0.294 0.000 2.271 1021 D HA -0.146 4.494 4.640 -0.000 0.000 0.207 1021 D C 1.158 177.347 176.300 -0.186 0.000 0.983 1021 D CA 0.834 54.724 54.000 -0.184 0.000 0.878 1021 D CB -0.186 40.567 40.800 -0.078 0.000 0.920 1021 D HN 0.276 nan 8.370 nan 0.000 0.479 1022 N N -0.254 118.258 118.700 -0.313 0.000 2.412 1022 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 1022 N C 0.324 175.716 175.510 -0.197 0.000 1.101 1022 N CA 0.257 53.096 53.050 -0.353 0.000 0.881 1022 N CB 0.273 38.218 38.487 -0.903 0.000 0.969 1022 N HN 0.469 nan 8.380 nan 0.000 0.459 1023 Y N -3.936 116.309 120.300 -0.092 0.000 2.810 1023 Y HA 0.337 4.886 4.550 -0.000 0.000 0.244 1023 Y C 1.031 176.968 175.900 0.062 0.000 1.092 1023 Y CA -1.189 56.917 58.100 0.009 0.000 1.130 1023 Y CB -0.939 37.536 38.460 0.026 0.000 1.219 1023 Y HN -0.200 nan 8.280 nan 0.000 0.616 1024 Y N 1.148 121.312 120.300 -0.227 0.000 2.128 1024 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 1024 Y C 1.972 177.856 175.900 -0.026 0.000 1.154 1024 Y CA 2.528 60.526 58.100 -0.169 0.000 1.149 1024 Y CB -0.131 38.223 38.460 -0.177 0.000 0.976 1024 Y HN 0.149 nan 8.280 nan 0.000 0.505 1025 V N 0.158 120.174 119.914 0.169 0.000 2.515 1025 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 1025 V C 2.361 178.508 176.094 0.087 0.000 1.058 1025 V CA 1.827 64.217 62.300 0.151 0.000 1.064 1025 V CB -0.757 31.260 31.823 0.323 0.000 0.675 1025 V HN 0.417 nan 8.190 nan 0.000 0.461 1026 L N 0.032 121.326 121.223 0.118 0.000 2.072 1026 L HA 0.108 4.448 4.340 -0.000 0.000 0.205 1026 L C 2.174 179.086 176.870 0.071 0.000 1.079 1026 L CA 1.532 56.434 54.840 0.103 0.000 0.752 1026 L CB -0.649 41.499 42.059 0.148 0.000 0.906 1026 L HN 0.557 nan 8.230 nan 0.000 0.436 1027 G N -0.972 107.878 108.800 0.084 0.000 2.258 1027 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 1027 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 1027 G C 0.398 175.410 174.900 0.187 0.000 1.006 1027 G CA 0.260 45.381 45.100 0.035 0.000 0.620 1027 G HN 0.463 nan 8.290 nan 0.000 0.511 1028 S N -1.249 114.577 115.700 0.210 0.000 2.579 1028 S HA 0.727 5.197 4.470 -0.000 0.000 0.272 1028 S C 1.050 175.531 174.600 -0.198 0.000 1.141 1028 S CA 0.196 58.420 58.200 0.040 0.000 0.843 1028 S CB 1.380 64.569 63.200 -0.018 0.000 1.122 1028 S HN 0.250 nan 8.310 nan 0.000 0.468 1029 M N 2.007 121.268 119.600 -0.564 0.000 2.466 1029 M HA 0.260 4.740 4.480 -0.000 0.000 0.265 1029 M C 1.558 177.715 176.300 -0.239 0.000 1.122 1029 M CA 0.904 55.900 55.300 -0.506 0.000 1.157 1029 M CB -0.355 31.908 32.600 -0.561 0.000 1.352 1029 M HN 1.118 nan 8.290 nan 0.000 0.464 1030 G N 2.410 111.080 108.800 -0.216 0.000 2.221 1030 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 1030 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 1030 G C -0.627 174.125 174.900 -0.248 0.000 1.041 1030 G CA 0.085 45.084 45.100 -0.169 0.000 0.807 1030 G HN 0.529 nan 8.290 nan 0.000 0.502 1031 E N 0.103 120.104 120.200 -0.333 0.000 2.415 1031 E HA 0.513 4.863 4.350 -0.000 0.000 0.263 1031 E C 0.800 177.091 176.600 -0.515 0.000 0.995 1031 E CA 0.191 56.257 56.400 -0.557 0.000 0.915 1031 E CB 0.398 29.725 29.700 -0.622 0.000 0.951 1031 E HN 0.895 nan 8.360 nan 0.000 0.449 1032 R N 1.274 121.412 120.500 -0.603 0.000 2.643 1032 R HA 0.472 4.812 4.340 -0.000 0.000 0.269 1032 R C -1.319 174.717 176.300 -0.439 0.000 1.037 1032 R CA -1.049 54.794 56.100 -0.428 0.000 0.894 1032 R CB 0.794 30.961 30.300 -0.222 0.000 1.238 1032 R HN 0.507 nan 8.270 nan 0.000 0.459 1033 W N 1.128 122.310 121.300 -0.197 0.000 2.129 1033 W HA 0.627 5.286 4.660 -0.000 0.000 0.349 1033 W C 0.251 176.699 176.519 -0.119 0.000 1.279 1033 W CA 0.153 57.408 57.345 -0.150 0.000 1.306 1033 W CB 1.354 30.760 29.460 -0.091 0.000 1.140 1033 W HN 0.847 nan 8.180 nan 0.000 0.613 1034 A N 0.961 123.904 122.820 0.205 0.000 2.601 1034 A HA 0.817 5.137 4.320 -0.000 0.000 0.291 1034 A C -0.358 177.277 177.584 0.084 0.000 1.075 1034 A CA -0.194 51.894 52.037 0.085 0.000 0.671 1034 A CB 0.951 19.958 19.000 0.011 0.000 1.277 1034 A HN 1.694 nan 8.150 nan 0.000 0.417 1035 G N -0.217 108.607 108.800 0.041 0.000 2.675 1035 G HA2 0.005 3.965 3.960 -0.000 0.000 0.686 1035 G HA3 0.005 3.965 3.960 -0.000 0.000 0.686 1035 G C 0.073 174.990 174.900 0.029 0.000 1.215 1035 G CA 0.016 45.135 45.100 0.031 0.000 0.777 1035 G HN 1.056 nan 8.290 nan 0.000 0.638 1036 R N 0.819 121.331 120.500 0.019 0.000 2.189 1036 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 1036 R C 2.783 179.112 176.300 0.048 0.000 1.092 1036 R CA 1.437 57.548 56.100 0.019 0.000 0.989 1036 R CB -0.083 30.219 30.300 0.003 0.000 0.876 1036 R HN 0.740 nan 8.270 nan 0.000 0.457 1037 G N 0.999 109.845 108.800 0.078 0.000 2.394 1037 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 1037 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 1037 G C 1.573 176.549 174.900 0.127 0.000 1.165 1037 G CA 0.594 45.807 45.100 0.188 0.000 0.784 1037 G HN 0.352 nan 8.290 nan 0.000 0.535 1038 A N 0.961 123.792 122.820 0.018 0.000 1.883 1038 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 1038 A C 2.127 179.636 177.584 -0.125 0.000 1.186 1038 A CA 2.124 54.086 52.037 -0.125 0.000 0.624 1038 A CB -0.601 18.366 19.000 -0.055 0.000 0.822 1038 A HN 0.461 nan 8.150 nan 0.000 0.444 1039 E N -1.068 119.109 120.200 -0.038 0.000 2.085 1039 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 1039 E C 2.127 178.720 176.600 -0.012 0.000 0.994 1039 E CA 1.611 57.995 56.400 -0.027 0.000 0.801 1039 E CB -0.110 29.590 29.700 -0.001 0.000 0.743 1039 E HN 0.592 nan 8.360 nan 0.000 0.453 1040 Q N 0.043 119.869 119.800 0.045 0.000 2.369 1040 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 1040 Q C 1.511 177.571 176.000 0.100 0.000 0.963 1040 Q CA 0.835 56.701 55.803 0.105 0.000 0.894 1040 Q CB 0.165 29.020 28.738 0.196 0.000 0.965 1040 Q HN 0.354 nan 8.270 nan 0.000 0.475 1041 L N -1.643 119.569 121.223 -0.019 0.000 2.628 1041 L HA 0.308 4.648 4.340 -0.000 0.000 0.229 1041 L C 0.933 177.683 176.870 -0.199 0.000 1.137 1041 L CA 0.306 55.044 54.840 -0.170 0.000 0.909 1041 L CB 0.114 41.942 42.059 -0.384 0.000 1.137 1041 L HN 0.364 nan 8.230 nan 0.000 0.470 1042 G N 0.989 109.700 108.800 -0.147 0.000 2.160 1042 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.251 1042 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.251 1042 G C 0.090 174.857 174.900 -0.220 0.000 1.008 1042 G CA -0.153 44.863 45.100 -0.141 0.000 0.724 1042 G HN 0.260 nan 8.290 nan 0.000 0.514 1043 L N 0.865 121.868 121.223 -0.366 0.000 2.272 1043 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 1043 L C 0.100 176.766 176.870 -0.341 0.000 1.045 1043 L CA -0.461 53.984 54.840 -0.657 0.000 0.842 1043 L CB 0.919 42.079 42.059 -1.498 0.000 1.224 1043 L HN 0.133 nan 8.230 nan 0.000 0.430 1044 Q N 2.241 122.015 119.800 -0.044 0.000 2.397 1044 Q HA 0.658 4.998 4.340 -0.000 0.000 0.275 1044 Q C 0.368 176.497 176.000 0.215 0.000 1.090 1044 Q CA -0.196 55.673 55.803 0.109 0.000 0.809 1044 Q CB 2.980 31.738 28.738 0.034 0.000 1.362 1044 Q HN 0.708 nan 8.270 nan 0.000 0.431 1045 G N 1.571 110.475 108.800 0.172 0.000 2.525 1045 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 1045 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 1045 G C -0.030 174.904 174.900 0.056 0.000 1.238 1045 G CA -0.073 45.082 45.100 0.091 0.000 0.926 1045 G HN 0.706 nan 8.290 nan 0.000 0.574 1046 S N -1.279 114.415 115.700 -0.010 0.000 2.554 1046 S HA 0.323 4.793 4.470 -0.000 0.000 0.290 1046 S C 0.639 175.143 174.600 -0.159 0.000 1.309 1046 S CA 0.288 58.422 58.200 -0.109 0.000 1.047 1046 S CB 0.309 63.475 63.200 -0.057 0.000 0.828 1046 S HN 1.475 nan 8.310 nan 0.000 0.509 1047 V N 4.383 124.049 119.914 -0.413 0.000 2.439 1047 V HA 0.291 4.410 4.120 -0.000 0.000 0.282 1047 V C 0.087 176.086 176.094 -0.159 0.000 1.039 1047 V CA -0.680 61.245 62.300 -0.626 0.000 0.913 1047 V CB 1.587 32.732 31.823 -1.130 0.000 0.983 1047 V HN 0.948 nan 8.190 nan 0.000 0.460 1048 D N 3.186 123.652 120.400 0.109 0.000 2.280 1048 D HA 0.214 4.854 4.640 -0.000 0.000 0.243 1048 D C 1.046 177.477 176.300 0.218 0.000 1.129 1048 D CA -0.329 53.773 54.000 0.170 0.000 0.848 1048 D CB 1.099 42.036 40.800 0.228 0.000 1.107 1048 D HN 0.532 nan 8.370 nan 0.000 0.471 1049 K N 2.870 123.378 120.400 0.181 0.000 2.015 1049 K HA -0.239 4.080 4.320 -0.000 0.000 0.216 1049 K C 0.747 177.514 176.600 0.277 0.000 1.052 1049 K CA 1.810 58.249 56.287 0.253 0.000 0.937 1049 K CB 0.042 32.650 32.500 0.179 0.000 0.719 1049 K HN 0.525 nan 8.250 nan 0.000 0.446 1050 D N 0.155 120.667 120.400 0.186 0.000 2.123 1050 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 1050 D C 1.945 178.340 176.300 0.158 0.000 0.992 1050 D CA 1.127 55.211 54.000 0.140 0.000 0.833 1050 D CB -0.227 40.632 40.800 0.098 0.000 0.954 1050 D HN 0.074 nan 8.370 nan 0.000 0.455 1051 V N 0.764 120.811 119.914 0.221 0.000 2.427 1051 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 1051 V C 2.119 178.418 176.094 0.342 0.000 1.051 1051 V CA 1.120 63.564 62.300 0.241 0.000 1.048 1051 V CB -0.550 31.459 31.823 0.310 0.000 0.666 1051 V HN 0.099 nan 8.190 nan 0.000 0.456 1052 F N 1.580 121.706 119.950 0.293 0.000 2.134 1052 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 1052 F C 2.314 178.217 175.800 0.172 0.000 1.097 1052 F CA 2.225 60.395 58.000 0.283 0.000 1.264 1052 F CB -0.768 38.336 39.000 0.173 0.000 1.001 1052 F HN 0.124 nan 8.300 nan 0.000 0.479 1053 T N 1.425 115.950 114.554 -0.048 0.000 2.668 1053 T HA -0.147 4.203 4.350 -0.000 0.000 0.262 1053 T C 2.046 176.672 174.700 -0.123 0.000 1.045 1053 T CA 1.610 63.612 62.100 -0.164 0.000 1.152 1053 T CB -0.267 68.589 68.868 -0.020 0.000 0.864 1053 T HN 0.242 nan 8.240 nan 0.000 0.419 1054 R N 0.592 121.069 120.500 -0.038 0.000 2.117 1054 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 1054 R C 2.348 178.605 176.300 -0.071 0.000 1.143 1054 R CA 1.030 57.104 56.100 -0.043 0.000 0.968 1054 R CB -0.849 29.439 30.300 -0.021 0.000 0.863 1054 R HN 0.238 nan 8.270 nan 0.000 0.444 1055 L N 1.218 122.405 121.223 -0.060 0.000 2.017 1055 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 1055 L C 2.216 179.021 176.870 -0.107 0.000 1.073 1055 L CA 1.558 56.359 54.840 -0.065 0.000 0.745 1055 L CB -0.454 41.631 42.059 0.044 0.000 0.894 1055 L HN 0.132 nan 8.230 nan 0.000 0.432 1056 L N -1.090 120.015 121.223 -0.195 0.000 2.275 1056 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 1056 L C 1.651 178.444 176.870 -0.128 0.000 1.119 1056 L CA 0.901 55.622 54.840 -0.198 0.000 0.790 1056 L CB -0.438 41.429 42.059 -0.319 0.000 0.919 1056 L HN 0.325 nan 8.230 nan 0.000 0.443 1057 E N -0.129 120.004 120.200 -0.111 0.000 2.445 1057 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 1057 E C 1.199 177.748 176.600 -0.086 0.000 1.069 1057 E CA 0.383 56.735 56.400 -0.080 0.000 0.871 1057 E CB 0.213 29.877 29.700 -0.060 0.000 0.991 1057 E HN 0.462 nan 8.360 nan 0.000 0.481 1058 G N 2.056 110.800 108.800 -0.094 0.000 2.143 1058 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.248 1058 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.248 1058 G C 0.090 174.936 174.900 -0.089 0.000 0.991 1058 G CA -0.142 44.902 45.100 -0.095 0.000 0.689 1058 G HN 0.203 nan 8.290 nan 0.000 0.522 1059 R N 0.153 120.599 120.500 -0.090 0.000 2.310 1059 R HA 0.510 4.850 4.340 -0.000 0.000 0.316 1059 R C 1.057 177.282 176.300 -0.126 0.000 1.004 1059 R CA -0.747 55.297 56.100 -0.093 0.000 0.900 1059 R CB 0.830 31.089 30.300 -0.068 0.000 1.152 1059 R HN 0.292 nan 8.270 nan 0.000 0.513 1060 L N 3.418 124.531 121.223 -0.184 0.000 2.453 1060 L HA 0.079 4.419 4.340 -0.000 0.000 0.274 1060 L C -1.739 174.998 176.870 -0.222 0.000 1.270 1060 L CA -1.363 53.307 54.840 -0.283 0.000 0.822 1060 L CB -0.239 41.549 42.059 -0.451 0.000 1.091 1060 L HN 0.189 nan 8.230 nan 0.000 0.546 1061 P HA -0.022 nan 4.420 nan 0.000 0.272 1061 P C -0.880 176.327 177.300 -0.155 0.000 1.254 1061 P CA -0.312 62.679 63.100 -0.182 0.000 0.795 1061 P CB 0.290 31.854 31.700 -0.226 0.000 1.022 1062 D N 0.088 120.427 120.400 -0.103 0.000 2.563 1062 D HA 0.065 4.705 4.640 -0.000 0.000 0.229 1062 D C 1.332 177.576 176.300 -0.093 0.000 1.159 1062 D CA 2.147 56.098 54.000 -0.081 0.000 0.869 1062 D CB -0.002 40.767 40.800 -0.053 0.000 1.203 1062 D HN 0.732 nan 8.370 nan 0.000 0.478 1063 G N 0.397 109.154 108.800 -0.072 0.000 2.131 1063 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.223 1063 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.223 1063 G C 0.589 175.436 174.900 -0.088 0.000 0.990 1063 G CA 0.512 45.576 45.100 -0.060 0.000 0.671 1063 G HN 0.805 nan 8.290 nan 0.000 0.521 1064 A N -0.689 122.069 122.820 -0.103 0.000 2.394 1064 A HA 0.579 4.899 4.320 -0.000 0.000 0.256 1064 A C 0.711 178.246 177.584 -0.082 0.000 1.700 1064 A CA 1.159 53.120 52.037 -0.126 0.000 0.887 1064 A CB 0.202 19.135 19.000 -0.111 0.000 1.487 1064 A HN 0.381 nan 8.150 nan 0.000 0.641 1074 N N 1.820 120.559 118.700 0.066 0.000 2.906 1074 N HA 0.270 5.010 4.740 -0.000 0.000 0.282 1074 N C -0.223 175.342 175.510 0.092 0.000 1.293 1074 N CA 0.059 53.153 53.050 0.074 0.000 1.059 1074 N CB -0.057 38.469 38.487 0.065 0.000 1.388 1074 N HN 0.019 nan 8.380 nan 0.000 0.533 1075 R N -0.583 119.977 120.500 0.100 0.000 2.621 1075 R HA 0.426 4.765 4.340 -0.000 0.000 0.284 1075 R C -1.441 174.933 176.300 0.124 0.000 0.998 1075 R CA -0.941 55.219 56.100 0.099 0.000 0.895 1075 R CB 0.731 31.072 30.300 0.067 0.000 1.195 1075 R HN 0.495 nan 8.270 nan 0.000 0.450 1076 H N 1.273 120.356 119.070 0.020 0.000 4.050 1076 H HA 0.232 4.788 4.556 -0.000 0.000 0.250 1076 H C -0.955 174.367 175.328 -0.011 0.000 1.150 1076 H CA -0.203 55.849 56.048 0.005 0.000 1.162 1076 H CB 0.287 30.054 29.762 0.008 0.000 3.486 1076 H HN 0.266 nan 8.280 nan 0.000 0.657 1077 R N 0.048 120.575 120.500 0.046 0.000 2.514 1077 R HA 0.327 4.667 4.340 -0.000 0.000 0.301 1077 R C -2.247 174.000 176.300 -0.089 0.000 0.962 1077 R CA -2.521 53.571 56.100 -0.013 0.000 0.882 1077 R CB 0.702 30.977 30.300 -0.043 0.000 1.143 1077 R HN 0.072 nan 8.270 nan 0.000 0.452 1078 P HA -0.127 nan 4.420 nan 0.000 0.216 1078 P C 0.255 177.465 177.300 -0.151 0.000 1.153 1078 P CA 1.942 64.979 63.100 -0.105 0.000 0.858 1078 P CB 0.299 31.955 31.700 -0.074 0.000 0.789 1079 G N -3.813 104.823 108.800 -0.273 0.000 2.356 1079 G HA2 0.258 4.218 3.960 -0.000 0.000 0.266 1079 G HA3 0.258 4.218 3.960 -0.000 0.000 0.266 1079 G C -1.941 172.598 174.900 -0.602 0.000 1.312 1079 G CA -0.883 43.974 45.100 -0.405 0.000 0.922 1079 G HN -0.021 nan 8.290 nan 0.000 0.480 1080 Y N -0.165 120.225 120.300 0.150 0.000 2.570 1080 Y HA 0.669 5.219 4.550 -0.000 0.000 0.345 1080 Y C -0.780 175.208 175.900 0.147 0.000 1.014 1080 Y CA -0.813 57.375 58.100 0.146 0.000 1.063 1080 Y CB 2.561 41.116 38.460 0.159 0.000 1.272 1080 Y HN 0.504 nan 8.280 nan 0.000 0.477 1081 D N 2.136 122.717 120.400 0.301 0.000 2.471 1081 D HA 0.392 5.031 4.640 -0.000 0.000 0.245 1081 D C -1.588 174.820 176.300 0.179 0.000 1.116 1081 D CA -0.278 53.879 54.000 0.262 0.000 0.853 1081 D CB 0.817 41.823 40.800 0.344 0.000 1.123 1081 D HN 0.530 nan 8.370 nan 0.000 0.540 1082 L N 3.511 124.806 121.223 0.121 0.000 2.276 1082 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 1082 L C 0.148 176.944 176.870 -0.123 0.000 1.024 1082 L CA -0.672 54.123 54.840 -0.077 0.000 0.826 1082 L CB 1.639 43.644 42.059 -0.090 0.000 1.211 1082 L HN 0.227 nan 8.230 nan 0.000 0.422 1083 T N 2.806 117.234 114.554 -0.210 0.000 2.799 1083 T HA 0.528 4.877 4.350 -0.000 0.000 0.286 1083 T C -0.481 173.958 174.700 -0.435 0.000 0.973 1083 T CA -0.106 61.872 62.100 -0.203 0.000 1.035 1083 T CB 0.588 69.388 68.868 -0.112 0.000 0.932 1083 T HN 0.099 nan 8.240 nan 0.000 0.469 1084 F N 1.861 121.697 119.950 -0.190 0.000 2.402 1084 F HA 0.436 4.963 4.527 -0.000 0.000 0.355 1084 F C 0.713 176.385 175.800 -0.215 0.000 1.123 1084 F CA -0.767 57.003 58.000 -0.385 0.000 1.021 1084 F CB 1.472 40.054 39.000 -0.697 0.000 1.160 1084 F HN 0.403 nan 8.300 nan 0.000 0.451 1085 S N 2.323 117.990 115.700 -0.055 0.000 2.451 1085 S HA 0.784 5.253 4.470 -0.000 0.000 0.301 1085 S C 0.014 174.713 174.600 0.165 0.000 1.116 1085 S CA -0.816 57.416 58.200 0.054 0.000 1.093 1085 S CB 1.538 64.716 63.200 -0.036 0.000 1.017 1085 S HN 0.726 nan 8.310 nan 0.000 0.482 1086 A N 4.183 127.104 122.820 0.169 0.000 2.272 1086 A HA 0.714 5.034 4.320 -0.000 0.000 0.275 1086 A C -2.394 175.147 177.584 -0.072 0.000 1.096 1086 A CA -1.646 50.491 52.037 0.166 0.000 0.822 1086 A CB -0.439 18.599 19.000 0.063 0.000 1.088 1086 A HN 0.548 nan 8.150 nan 0.000 0.495 1087 P HA 0.128 nan 4.420 nan 0.000 0.271 1087 P C 0.095 177.243 177.300 -0.253 0.000 1.218 1087 P CA -0.260 62.625 63.100 -0.358 0.000 0.780 1087 P CB 0.867 32.124 31.700 -0.739 0.000 0.901 1088 K N 2.695 122.968 120.400 -0.212 0.000 2.089 1088 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 1088 K C 1.969 178.422 176.600 -0.246 0.000 1.048 1088 K CA 2.615 58.776 56.287 -0.209 0.000 0.926 1088 K CB -1.062 31.344 32.500 -0.156 0.000 0.714 1088 K HN 0.530 nan 8.250 nan 0.000 0.448 1089 S N -0.802 114.770 115.700 -0.212 0.000 2.368 1089 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 1089 S C 2.107 176.586 174.600 -0.202 0.000 1.030 1089 S CA 1.327 59.401 58.200 -0.209 0.000 0.999 1089 S CB -0.766 62.367 63.200 -0.111 0.000 0.844 1089 S HN 0.067 nan 8.310 nan 0.000 0.459 1090 V N 2.273 122.083 119.914 -0.173 0.000 2.295 1090 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 1090 V C 2.873 178.862 176.094 -0.175 0.000 1.049 1090 V CA 2.130 64.341 62.300 -0.149 0.000 1.024 1090 V CB -1.146 30.619 31.823 -0.096 0.000 0.648 1090 V HN 0.555 nan 8.190 nan 0.000 0.447 1091 S N -0.349 115.228 115.700 -0.206 0.000 2.370 1091 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 1091 S C 1.946 176.374 174.600 -0.287 0.000 1.033 1091 S CA 1.939 60.002 58.200 -0.229 0.000 1.011 1091 S CB -0.364 62.688 63.200 -0.247 0.000 0.852 1091 S HN 0.471 nan 8.310 nan 0.000 0.457 1092 M N 0.060 119.440 119.600 -0.366 0.000 2.086 1092 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 1092 M C 2.311 178.453 176.300 -0.264 0.000 1.067 1092 M CA 1.367 56.402 55.300 -0.442 0.000 1.116 1092 M CB -0.403 31.864 32.600 -0.554 0.000 1.348 1092 M HN 0.251 nan 8.290 nan 0.000 0.407 1093 M N 0.305 119.784 119.600 -0.202 0.000 2.213 1093 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 1093 M C 2.093 178.366 176.300 -0.045 0.000 1.062 1093 M CA 1.667 56.916 55.300 -0.086 0.000 1.105 1093 M CB -0.628 31.911 32.600 -0.101 0.000 1.385 1093 M HN 0.279 nan 8.290 nan 0.000 0.417 1094 A N -1.144 121.626 122.820 -0.083 0.000 1.903 1094 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 1094 A C 2.072 179.640 177.584 -0.026 0.000 1.185 1094 A CA 1.334 53.345 52.037 -0.044 0.000 0.628 1094 A CB -0.277 18.687 19.000 -0.059 0.000 0.830 1094 A HN 0.491 nan 8.150 nan 0.000 0.446 1095 M N -1.426 118.139 119.600 -0.057 0.000 2.412 1095 M HA 0.123 4.603 4.480 -0.000 0.000 0.263 1095 M C 1.668 177.972 176.300 0.006 0.000 1.122 1095 M CA 0.764 56.056 55.300 -0.013 0.000 1.179 1095 M CB -0.134 32.457 32.600 -0.016 0.000 1.335 1095 M HN 0.262 nan 8.290 nan 0.000 0.465 1096 L N -0.242 120.946 121.223 -0.057 0.000 2.209 1096 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 1096 L C 2.439 179.322 176.870 0.023 0.000 1.094 1096 L CA 1.403 56.232 54.840 -0.019 0.000 0.790 1096 L CB -1.332 40.648 42.059 -0.130 0.000 0.932 1096 L HN 0.314 nan 8.230 nan 0.000 0.447 1097 G N -1.877 106.930 108.800 0.013 0.000 2.880 1097 G HA2 0.287 4.247 3.960 -0.000 0.000 0.209 1097 G HA3 0.287 4.247 3.960 -0.000 0.000 0.209 1097 G C 1.369 176.326 174.900 0.094 0.000 1.157 1097 G CA 0.519 45.670 45.100 0.084 0.000 0.779 1097 G HN 0.500 nan 8.290 nan 0.000 0.539 1098 G N 0.306 109.144 108.800 0.064 0.000 2.189 1098 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 1098 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 1098 G C 0.362 175.305 174.900 0.071 0.000 0.975 1098 G CA 0.446 45.585 45.100 0.065 0.000 0.644 1098 G HN 0.547 nan 8.290 nan 0.000 0.537 1099 D N 0.554 121.007 120.400 0.090 0.000 2.398 1099 D HA 0.385 5.025 4.640 -0.000 0.000 0.250 1099 D C 1.554 177.894 176.300 0.067 0.000 1.287 1099 D CA -0.184 53.880 54.000 0.106 0.000 0.992 1099 D CB 0.495 41.400 40.800 0.175 0.000 1.071 1099 D HN 0.132 nan 8.370 nan 0.000 0.514 1100 K N 1.948 122.383 120.400 0.058 0.000 2.442 1100 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 1100 K C 1.747 178.374 176.600 0.046 0.000 1.042 1100 K CA 0.512 56.825 56.287 0.043 0.000 0.958 1100 K CB 0.122 32.644 32.500 0.036 0.000 0.766 1100 K HN 0.335 nan 8.250 nan 0.000 0.474 1101 R N -0.215 120.321 120.500 0.060 0.000 2.148 1101 R HA 0.045 4.385 4.340 -0.000 0.000 0.223 1101 R C 1.796 178.131 176.300 0.058 0.000 1.088 1101 R CA 0.720 56.856 56.100 0.060 0.000 0.985 1101 R CB -0.235 30.112 30.300 0.078 0.000 0.880 1101 R HN 0.135 nan 8.270 nan 0.000 0.451 1102 L N 0.311 121.563 121.223 0.050 0.000 2.093 1102 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 1102 L C 2.207 179.115 176.870 0.064 0.000 1.085 1102 L CA 1.190 56.049 54.840 0.032 0.000 0.755 1102 L CB -0.355 41.687 42.059 -0.029 0.000 0.904 1102 L HN 0.173 nan 8.230 nan 0.000 0.435 1103 I N 0.124 120.727 120.570 0.055 0.000 2.252 1103 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 1103 I C 2.231 178.415 176.117 0.111 0.000 1.102 1103 I CA 1.574 62.921 61.300 0.079 0.000 1.385 1103 I CB -0.315 37.710 38.000 0.043 0.000 1.064 1103 I HN 0.299 nan 8.210 nan 0.000 0.414 1104 D N 1.158 121.598 120.400 0.068 0.000 2.144 1104 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 1104 D C 2.154 178.482 176.300 0.047 0.000 0.984 1104 D CA 1.456 55.484 54.000 0.048 0.000 0.834 1104 D CB 0.110 40.929 40.800 0.031 0.000 0.955 1104 D HN 0.284 nan 8.370 nan 0.000 0.465 1105 A N -0.715 122.140 122.820 0.058 0.000 1.930 1105 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 1105 A C 2.111 179.728 177.584 0.056 0.000 1.175 1105 A CA 1.879 53.940 52.037 0.039 0.000 0.627 1105 A CB -1.116 17.909 19.000 0.043 0.000 0.815 1105 A HN 0.552 nan 8.150 nan 0.000 0.443 1106 H N 0.604 119.692 119.070 0.029 0.000 2.357 1106 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 1106 H C 1.854 177.239 175.328 0.096 0.000 1.082 1106 H CA 2.019 58.120 56.048 0.089 0.000 1.342 1106 H CB -0.102 29.727 29.762 0.111 0.000 1.389 1106 H HN 0.401 nan 8.280 nan 0.000 0.511 1107 N N 0.478 119.162 118.700 -0.027 0.000 2.166 1107 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 1107 N C 1.824 177.267 175.510 -0.112 0.000 1.019 1107 N CA 1.361 54.347 53.050 -0.106 0.000 0.856 1107 N CB -0.252 38.221 38.487 -0.023 0.000 0.993 1107 N HN 0.624 nan 8.380 nan 0.000 0.426 1108 Q N 0.206 119.968 119.800 -0.063 0.000 2.172 1108 Q HA 0.106 4.446 4.340 -0.000 0.000 0.200 1108 Q C 1.983 177.958 176.000 -0.041 0.000 0.964 1108 Q CA 1.174 56.950 55.803 -0.045 0.000 0.855 1108 Q CB -0.047 28.669 28.738 -0.037 0.000 0.918 1108 Q HN 0.381 nan 8.270 nan 0.000 0.444 1109 A N 0.330 123.102 122.820 -0.080 0.000 1.929 1109 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 1109 A C 2.288 179.868 177.584 -0.006 0.000 1.176 1109 A CA 0.981 52.979 52.037 -0.064 0.000 0.628 1109 A CB -0.442 18.406 19.000 -0.254 0.000 0.816 1109 A HN 0.187 nan 8.150 nan 0.000 0.444 1110 V N 0.563 120.384 119.914 -0.155 0.000 2.358 1110 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 1110 V C 2.040 177.945 176.094 -0.314 0.000 1.047 1110 V CA 2.379 64.414 62.300 -0.441 0.000 1.035 1110 V CB -0.962 30.558 31.823 -0.505 0.000 0.658 1110 V HN 0.537 nan 8.190 nan 0.000 0.452 1111 D N -0.564 119.742 120.400 -0.156 0.000 2.218 1111 D HA -0.185 4.454 4.640 -0.000 0.000 0.204 1111 D C 1.784 178.068 176.300 -0.026 0.000 0.976 1111 D CA 1.133 55.081 54.000 -0.086 0.000 0.853 1111 D CB -0.191 40.585 40.800 -0.040 0.000 0.939 1111 D HN 0.461 nan 8.370 nan 0.000 0.481 1112 F N 0.811 120.683 119.950 -0.130 0.000 2.187 1112 F HA 0.075 4.602 4.527 -0.000 0.000 0.295 1112 F C 2.141 177.895 175.800 -0.077 0.000 1.091 1112 F CA 1.060 59.012 58.000 -0.080 0.000 1.308 1112 F CB -0.188 38.778 39.000 -0.055 0.000 1.030 1112 F HN -0.058 nan 8.300 nan 0.000 0.487 1113 A N -0.608 122.180 122.820 -0.055 0.000 1.897 1113 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 1113 A C 2.242 179.669 177.584 -0.262 0.000 1.181 1113 A CA 1.483 53.447 52.037 -0.123 0.000 0.620 1113 A CB -1.284 17.663 19.000 -0.090 0.000 0.821 1113 A HN 0.221 nan 8.150 nan 0.000 0.443 1114 V N -0.327 119.417 119.914 -0.284 0.000 2.759 1114 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 1114 V C 2.589 178.581 176.094 -0.170 0.000 1.080 1114 V CA 2.158 64.340 62.300 -0.197 0.000 1.101 1114 V CB -0.701 31.028 31.823 -0.156 0.000 0.698 1114 V HN 0.585 nan 8.190 nan 0.000 0.477 1115 R N -0.683 119.698 120.500 -0.198 0.000 2.119 1115 R HA -0.067 4.273 4.340 -0.000 0.000 0.222 1115 R C 2.318 178.514 176.300 -0.174 0.000 1.088 1115 R CA 0.976 56.975 56.100 -0.170 0.000 0.984 1115 R CB -0.075 30.104 30.300 -0.203 0.000 0.884 1115 R HN 0.420 nan 8.270 nan 0.000 0.447 1116 Q N -0.410 119.250 119.800 -0.233 0.000 2.172 1116 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 1116 Q C 2.068 177.993 176.000 -0.125 0.000 0.964 1116 Q CA 1.016 56.745 55.803 -0.123 0.000 0.855 1116 Q CB -0.023 28.703 28.738 -0.020 0.000 0.918 1116 Q HN 0.219 nan 8.270 nan 0.000 0.444 1117 V N 1.308 120.986 119.914 -0.392 0.000 2.427 1117 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 1117 V C 2.323 178.434 176.094 0.028 0.000 1.051 1117 V CA 1.887 63.948 62.300 -0.398 0.000 1.048 1117 V CB -0.481 31.092 31.823 -0.416 0.000 0.666 1117 V HN 0.413 nan 8.190 nan 0.000 0.456 1118 E N 0.552 120.752 120.200 -0.000 0.000 2.085 1118 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 1118 E C 2.184 178.819 176.600 0.058 0.000 0.994 1118 E CA 1.346 57.766 56.400 0.032 0.000 0.801 1118 E CB -0.258 29.433 29.700 -0.014 0.000 0.743 1118 E HN 0.575 nan 8.360 nan 0.000 0.453 1119 A N 0.596 123.447 122.820 0.052 0.000 2.139 1119 A HA -0.145 4.174 4.320 -0.000 0.000 0.221 1119 A C 1.969 179.620 177.584 0.111 0.000 1.159 1119 A CA 1.009 53.084 52.037 0.065 0.000 0.662 1119 A CB -0.435 18.600 19.000 0.058 0.000 0.796 1119 A HN 0.331 nan 8.150 nan 0.000 0.463 1120 L N -0.791 120.544 121.223 0.187 0.000 2.592 1120 L HA 0.193 4.532 4.340 -0.000 0.000 0.227 1120 L C 1.379 178.448 176.870 0.332 0.000 1.127 1120 L CA -0.122 54.867 54.840 0.249 0.000 0.884 1120 L CB -0.391 41.832 42.059 0.273 0.000 1.065 1120 L HN 0.361 nan 8.230 nan 0.000 0.457 1121 A N 0.887 123.824 122.820 0.194 0.000 2.584 1121 A HA 0.288 4.608 4.320 -0.000 0.000 0.239 1121 A C 0.551 178.154 177.584 0.031 0.000 1.043 1121 A CA 0.738 52.758 52.037 -0.027 0.000 0.756 1121 A CB -0.079 18.847 19.000 -0.123 0.000 0.963 1121 A HN 0.398 nan 8.150 nan 0.000 0.511 1122 S N 0.975 116.685 115.700 0.017 0.000 2.570 1122 S HA 0.800 5.269 4.470 -0.000 0.000 0.270 1122 S C -0.566 174.027 174.600 -0.012 0.000 1.149 1122 S CA -0.031 58.179 58.200 0.016 0.000 0.837 1122 S CB 1.781 65.023 63.200 0.069 0.000 1.124 1122 S HN 1.428 nan 8.310 nan 0.000 0.465 1123 T N 0.134 114.649 114.554 -0.066 0.000 2.896 1123 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 1123 T C -1.311 173.340 174.700 -0.082 0.000 1.108 1123 T CA -0.690 61.370 62.100 -0.066 0.000 1.004 1123 T CB 1.691 70.499 68.868 -0.100 0.000 1.159 1123 T HN 0.778 nan 8.240 nan 0.000 0.499 1124 R N 2.108 122.586 120.500 -0.037 0.000 2.229 1124 R HA 0.668 5.008 4.340 -0.000 0.000 0.328 1124 R C -1.325 174.949 176.300 -0.042 0.000 1.009 1124 R CA -0.468 55.614 56.100 -0.029 0.000 0.864 1124 R CB 1.000 31.306 30.300 0.010 0.000 1.085 1124 R HN 0.367 nan 8.270 nan 0.000 0.453 1125 V N 7.472 127.352 119.914 -0.057 0.000 2.447 1125 V HA 0.331 4.451 4.120 -0.000 0.000 0.292 1125 V C -0.536 175.551 176.094 -0.013 0.000 1.021 1125 V CA -0.866 61.412 62.300 -0.037 0.000 0.850 1125 V CB 1.549 33.333 31.823 -0.065 0.000 1.005 1125 V HN 0.868 nan 8.190 nan 0.000 0.426 1126 M N 6.309 125.910 119.600 0.002 0.000 2.180 1126 M HA 0.816 5.296 4.480 -0.000 0.000 0.358 1126 M C -0.226 176.081 176.300 0.011 0.000 1.233 1126 M CA 0.383 55.687 55.300 0.007 0.000 1.114 1126 M CB 1.452 34.058 32.600 0.011 0.000 1.594 1126 M HN 0.657 nan 8.290 nan 0.000 0.467 1127 T N -0.688 113.872 114.554 0.010 0.000 2.909 1127 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 1127 T C -0.592 174.114 174.700 0.010 0.000 1.073 1127 T CA -0.529 61.578 62.100 0.012 0.000 0.999 1127 T CB 1.346 70.223 68.868 0.014 0.000 1.098 1127 T HN 0.878 nan 8.240 nan 0.000 0.477 1128 D N 0.654 121.059 120.400 0.009 0.000 2.907 1128 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 1128 D C 1.176 177.481 176.300 0.008 0.000 1.141 1128 D CA 1.831 55.836 54.000 0.008 0.000 0.779 1128 D CB -1.622 39.182 40.800 0.007 0.000 1.095 1128 D HN 1.711 nan 8.370 nan 0.000 0.430 1129 G N -0.141 108.665 108.800 0.009 0.000 2.203 1129 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 1129 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 1129 G C 0.010 174.915 174.900 0.009 0.000 1.012 1129 G CA 0.798 45.903 45.100 0.009 0.000 0.749 1129 G HN 0.865 nan 8.290 nan 0.000 0.512 1130 Q N -0.847 118.958 119.800 0.009 0.000 2.289 1130 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 1130 Q C -0.667 175.338 176.000 0.008 0.000 1.038 1130 Q CA -0.798 55.010 55.803 0.008 0.000 0.812 1130 Q CB 1.732 30.475 28.738 0.007 0.000 1.300 1130 Q HN 0.129 nan 8.270 nan 0.000 0.427 1131 S N 2.090 117.795 115.700 0.009 0.000 2.584 1131 S HA 0.417 4.887 4.470 -0.000 0.000 0.273 1131 S C -0.625 173.977 174.600 0.004 0.000 1.311 1131 S CA -0.474 57.731 58.200 0.007 0.000 1.034 1131 S CB 0.693 63.900 63.200 0.012 0.000 0.939 1131 S HN 0.682 nan 8.310 nan 0.000 0.513 1132 E N 0.134 120.332 120.200 -0.003 0.000 2.392 1132 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 1132 E C -1.573 175.016 176.600 -0.019 0.000 0.964 1132 E CA -0.976 55.420 56.400 -0.006 0.000 0.777 1132 E CB 0.953 30.649 29.700 -0.007 0.000 1.249 1132 E HN 0.325 nan 8.360 nan 0.000 0.449 1133 T N 1.318 115.864 114.554 -0.013 0.000 2.845 1133 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 1133 T C -0.545 174.130 174.700 -0.041 0.000 0.980 1133 T CA -0.401 61.687 62.100 -0.020 0.000 1.071 1133 T CB 1.042 69.915 68.868 0.008 0.000 0.941 1133 T HN 0.316 nan 8.240 nan 0.000 0.487 1134 V N 4.139 124.001 119.914 -0.086 0.000 2.789 1134 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 1134 V C -0.240 175.796 176.094 -0.095 0.000 1.073 1134 V CA -1.030 61.205 62.300 -0.108 0.000 0.921 1134 V CB 2.090 33.785 31.823 -0.213 0.000 1.009 1134 V HN 0.733 nan 8.190 nan 0.000 0.426 1135 L N 3.306 124.507 121.223 -0.036 0.000 2.331 1135 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 1135 L C 1.336 178.212 176.870 0.011 0.000 1.106 1135 L CA 0.123 54.962 54.840 -0.002 0.000 0.824 1135 L CB 1.492 43.565 42.059 0.023 0.000 1.142 1135 L HN 0.983 nan 8.230 nan 0.000 0.443 1136 T N -2.854 111.705 114.554 0.009 0.000 2.978 1136 T HA 0.149 4.499 4.350 -0.000 0.000 0.248 1136 T C 1.300 176.000 174.700 0.001 0.000 1.018 1136 T CA 0.446 62.561 62.100 0.025 0.000 1.026 1136 T CB 0.482 69.349 68.868 -0.003 0.000 1.032 1136 T HN 0.845 nan 8.240 nan 0.000 0.485 1137 G N 2.664 111.464 108.800 0.000 0.000 2.168 1137 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.257 1137 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.257 1137 G C -0.205 174.685 174.900 -0.017 0.000 0.997 1137 G CA 0.370 45.470 45.100 0.000 0.000 0.708 1137 G HN 1.145 nan 8.290 nan 0.000 0.520 1138 N N -1.181 117.498 118.700 -0.036 0.000 2.260 1138 N HA 0.769 5.509 4.740 -0.000 0.000 0.293 1138 N C -0.621 174.867 175.510 -0.037 0.000 1.058 1138 N CA -1.185 51.847 53.050 -0.029 0.000 0.824 1138 N CB 1.917 40.387 38.487 -0.028 0.000 1.551 1138 N HN 0.193 nan 8.380 nan 0.000 0.475 1139 L N 0.582 121.797 121.223 -0.014 0.000 2.303 1139 L HA 0.723 5.063 4.340 -0.000 0.000 0.256 1139 L C -0.988 175.918 176.870 0.059 0.000 1.034 1139 L CA -1.482 53.350 54.840 -0.013 0.000 0.832 1139 L CB 2.373 44.397 42.059 -0.058 0.000 1.403 1139 L HN 0.358 nan 8.230 nan 0.000 0.419 1140 V N 1.950 121.913 119.914 0.082 0.000 2.349 1140 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 1140 V C -0.182 176.024 176.094 0.187 0.000 1.014 1140 V CA -0.188 62.179 62.300 0.112 0.000 0.826 1140 V CB 1.374 33.235 31.823 0.063 0.000 1.009 1140 V HN 0.631 nan 8.190 nan 0.000 0.431 1141 M N 3.529 123.262 119.600 0.222 0.000 2.598 1141 M HA 0.858 5.338 4.480 -0.000 0.000 0.317 1141 M C -0.315 176.118 176.300 0.221 0.000 1.179 1141 M CA -0.595 54.832 55.300 0.212 0.000 0.936 1141 M CB 2.506 35.172 32.600 0.110 0.000 1.713 1141 M HN 0.596 nan 8.290 nan 0.000 0.460 1142 A N 3.186 126.017 122.820 0.019 0.000 2.335 1142 A HA 0.802 5.122 4.320 -0.000 0.000 0.304 1142 A C -1.194 176.024 177.584 -0.610 0.000 1.118 1142 A CA -0.687 51.058 52.037 -0.487 0.000 0.757 1142 A CB 0.842 19.424 19.000 -0.695 0.000 1.188 1142 A HN 0.849 nan 8.150 nan 0.000 0.460 1143 L N 2.579 123.335 121.223 -0.778 0.000 2.287 1143 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 1143 L C -1.378 174.999 176.870 -0.823 0.000 1.022 1143 L CA -0.252 54.255 54.840 -0.556 0.000 0.814 1143 L CB 0.931 42.805 42.059 -0.308 0.000 1.217 1143 L HN 0.644 nan 8.230 nan 0.000 0.420 1144 F N 1.330 121.135 119.950 -0.242 0.000 2.507 1144 F HA 0.426 4.953 4.527 -0.000 0.000 0.325 1144 F C 0.292 175.977 175.800 -0.191 0.000 1.116 1144 F CA -0.906 56.947 58.000 -0.245 0.000 0.930 1144 F CB 1.410 40.254 39.000 -0.260 0.000 1.146 1144 F HN 0.384 nan 8.300 nan 0.000 0.447 1145 N N 1.972 120.678 118.700 0.009 0.000 2.479 1145 N HA 0.357 5.097 4.740 -0.000 0.000 0.285 1145 N C -0.802 174.809 175.510 0.168 0.000 1.075 1145 N CA -0.472 52.582 53.050 0.008 0.000 0.967 1145 N CB 0.747 39.240 38.487 0.010 0.000 1.137 1145 N HN 0.710 nan 8.380 nan 0.000 0.472 1146 H N -0.944 118.000 119.070 -0.210 0.000 2.864 1146 H HA 0.263 4.819 4.556 -0.000 0.000 0.354 1146 H C -0.352 174.851 175.328 -0.208 0.000 1.208 1146 H CA -0.759 55.176 56.048 -0.187 0.000 1.191 1146 H CB 2.007 31.618 29.762 -0.252 0.000 1.889 1146 H HN 0.580 nan 8.280 nan 0.000 0.574 1147 D N -1.174 119.343 120.400 0.196 0.000 2.516 1147 D HA 0.080 4.720 4.640 -0.000 0.000 0.241 1147 D C -0.414 176.088 176.300 0.335 0.000 1.246 1147 D CA 0.062 54.204 54.000 0.238 0.000 0.808 1147 D CB 0.588 41.516 40.800 0.213 0.000 1.147 1147 D HN 0.181 nan 8.370 nan 0.000 0.527 1148 T N 0.665 115.464 114.554 0.407 0.000 2.829 1148 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 1148 T C 0.116 174.955 174.700 0.232 0.000 0.999 1148 T CA -0.658 61.633 62.100 0.319 0.000 0.983 1148 T CB 1.726 70.696 68.868 0.170 0.000 0.968 1148 T HN 0.219 nan 8.240 nan 0.000 0.446 1149 S N 3.005 118.782 115.700 0.129 0.000 2.641 1149 S HA 0.226 4.695 4.470 -0.000 0.000 0.261 1149 S C 1.712 176.355 174.600 0.072 0.000 1.257 1149 S CA -0.873 57.348 58.200 0.035 0.000 0.983 1149 S CB 0.662 63.868 63.200 0.011 0.000 0.990 1149 S HN 0.709 nan 8.310 nan 0.000 0.572 1150 R N 0.987 121.521 120.500 0.057 0.000 2.120 1150 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 1150 R C -0.118 176.239 176.300 0.094 0.000 1.123 1150 R CA 1.615 57.770 56.100 0.092 0.000 0.975 1150 R CB -1.742 28.596 30.300 0.063 0.000 0.866 1150 R HN 0.783 nan 8.270 nan 0.000 0.446 1151 D N 1.598 122.045 120.400 0.079 0.000 2.460 1151 D HA 0.053 4.693 4.640 -0.000 0.000 0.229 1151 D C -0.237 176.135 176.300 0.120 0.000 1.170 1151 D CA -0.334 53.717 54.000 0.086 0.000 0.827 1151 D CB 0.325 41.165 40.800 0.066 0.000 0.973 1151 D HN -0.080 nan 8.370 nan 0.000 0.496 1152 Q N -0.412 119.465 119.800 0.128 0.000 2.494 1152 Q HA -0.163 4.176 4.340 -0.000 0.000 0.272 1152 Q C -0.398 175.863 176.000 0.436 0.000 1.145 1152 Q CA 0.962 56.878 55.803 0.189 0.000 0.943 1152 Q CB -1.447 27.362 28.738 0.118 0.000 1.338 1152 Q HN 0.513 nan 8.270 nan 0.000 0.492 1153 E N -0.132 120.259 120.200 0.319 0.000 2.239 1153 E HA 0.522 4.871 4.350 -0.000 0.000 0.261 1153 E C -2.302 174.269 176.600 -0.049 0.000 1.016 1153 E CA -2.261 54.268 56.400 0.216 0.000 0.882 1153 E CB 0.675 30.430 29.700 0.093 0.000 1.190 1153 E HN -0.116 nan 8.360 nan 0.000 0.415 1154 P HA 0.153 nan 4.420 nan 0.000 0.276 1154 P C -0.932 176.166 177.300 -0.336 0.000 1.253 1154 P CA 0.212 62.827 63.100 -0.808 0.000 0.766 1154 P CB 0.377 31.351 31.700 -1.210 0.000 0.845 1155 Q N 3.240 122.963 119.800 -0.129 0.000 2.526 1155 Q HA 0.313 4.653 4.340 -0.000 0.000 0.238 1155 Q C -1.551 174.537 176.000 0.147 0.000 0.866 1155 Q CA -0.833 54.952 55.803 -0.031 0.000 0.801 1155 Q CB 0.915 29.626 28.738 -0.045 0.000 1.380 1155 Q HN 0.246 nan 8.270 nan 0.000 0.446 1156 L N 6.419 127.637 121.223 -0.008 0.000 2.433 1156 L HA 0.318 4.657 4.340 -0.000 0.000 0.275 1156 L C -1.056 175.781 176.870 -0.055 0.000 1.128 1156 L CA 0.654 55.443 54.840 -0.085 0.000 0.875 1156 L CB 0.062 41.967 42.059 -0.257 0.000 1.171 1156 L HN 0.607 nan 8.230 nan 0.000 0.463 1157 H N 1.545 120.540 119.070 -0.127 0.000 3.012 1157 H HA 0.592 5.148 4.556 -0.000 0.000 0.367 1157 H C -1.282 174.065 175.328 0.032 0.000 1.211 1157 H CA -0.950 55.067 56.048 -0.052 0.000 1.139 1157 H CB 1.134 30.850 29.762 -0.076 0.000 1.838 1157 H HN 0.411 nan 8.280 nan 0.000 0.550 1158 T N 2.145 116.782 114.554 0.138 0.000 2.824 1158 T HA 0.229 4.579 4.350 -0.000 0.000 0.282 1158 T C -0.515 174.167 174.700 -0.030 0.000 0.993 1158 T CA -0.652 61.481 62.100 0.054 0.000 0.967 1158 T CB 0.730 69.692 68.868 0.156 0.000 0.960 1158 T HN 0.472 nan 8.240 nan 0.000 0.441 1159 H N 2.035 121.152 119.070 0.079 0.000 2.690 1159 H HA 0.476 5.032 4.556 -0.000 0.000 0.289 1159 H C -0.134 175.252 175.328 0.098 0.000 1.089 1159 H CA -0.443 55.684 56.048 0.131 0.000 1.299 1159 H CB 0.850 30.707 29.762 0.158 0.000 1.405 1159 H HN 0.703 nan 8.280 nan 0.000 0.463 1160 A N 5.308 128.255 122.820 0.211 0.000 2.478 1160 A HA 0.334 4.654 4.320 -0.000 0.000 0.327 1160 A C 0.204 177.884 177.584 0.159 0.000 1.431 1160 A CA -0.607 51.519 52.037 0.147 0.000 1.014 1160 A CB -0.233 18.894 19.000 0.211 0.000 1.143 1160 A HN 0.423 nan 8.150 nan 0.000 0.532 1161 V N 3.429 123.416 119.914 0.122 0.000 2.432 1161 V HA 0.198 4.318 4.120 -0.000 0.000 0.271 1161 V C 0.151 176.372 176.094 0.213 0.000 1.046 1161 V CA -0.291 62.102 62.300 0.155 0.000 0.945 1161 V CB 1.182 33.078 31.823 0.122 0.000 0.992 1161 V HN 0.506 nan 8.190 nan 0.000 0.471 1162 V N 5.084 125.141 119.914 0.238 0.000 2.328 1162 V HA 0.570 4.690 4.120 -0.000 0.000 0.278 1162 V C 0.715 176.926 176.094 0.195 0.000 1.021 1162 V CA -0.604 61.837 62.300 0.234 0.000 0.838 1162 V CB 1.220 33.226 31.823 0.305 0.000 0.999 1162 V HN 1.003 nan 8.190 nan 0.000 0.447 1163 A N 3.816 126.734 122.820 0.162 0.000 2.498 1163 A HA 0.193 4.513 4.320 -0.000 0.000 0.239 1163 A C 0.870 178.486 177.584 0.053 0.000 1.068 1163 A CA -0.098 51.991 52.037 0.087 0.000 0.766 1163 A CB -0.084 18.972 19.000 0.093 0.000 1.003 1163 A HN 0.815 nan 8.150 nan 0.000 0.497 1164 N N 1.030 119.728 118.700 -0.003 0.000 3.167 1164 N HA 0.195 4.935 4.740 -0.000 0.000 0.318 1164 N C -0.527 175.006 175.510 0.037 0.000 1.268 1164 N CA 0.536 53.595 53.050 0.014 0.000 1.197 1164 N CB -0.816 37.643 38.487 -0.046 0.000 1.464 1164 N HN 0.700 nan 8.380 nan 0.000 0.555 1165 V N -2.106 117.843 119.914 0.059 0.000 2.971 1165 V HA 0.844 4.963 4.120 -0.000 0.000 0.309 1165 V C -0.294 175.896 176.094 0.159 0.000 1.130 1165 V CA -0.755 61.618 62.300 0.121 0.000 0.964 1165 V CB 1.691 33.584 31.823 0.116 0.000 1.029 1165 V HN 0.119 nan 8.190 nan 0.000 0.427 1166 T N 1.946 116.635 114.554 0.225 0.000 2.957 1166 T HA 0.401 4.751 4.350 -0.000 0.000 0.336 1166 T C -1.605 173.075 174.700 -0.034 0.000 1.462 1166 T CA -0.344 61.827 62.100 0.119 0.000 1.073 1166 T CB 2.128 70.986 68.868 -0.016 0.000 1.319 1166 T HN 1.209 nan 8.240 nan 0.000 0.485 1167 Q N 2.844 122.420 119.800 -0.374 0.000 2.278 1167 Q HA 0.391 4.731 4.340 -0.000 0.000 0.257 1167 Q C -1.249 174.544 176.000 -0.345 0.000 0.928 1167 Q CA -0.638 54.691 55.803 -0.790 0.000 0.932 1167 Q CB 0.603 28.483 28.738 -1.429 0.000 1.221 1167 Q HN 0.738 nan 8.270 nan 0.000 0.434 1168 H N 4.882 123.734 119.070 -0.363 0.000 2.924 1168 H HA 0.172 4.728 4.556 -0.000 0.000 0.333 1168 H C -0.668 174.542 175.328 -0.196 0.000 0.979 1168 H CA -0.281 55.635 56.048 -0.219 0.000 1.326 1168 H CB 0.814 30.494 29.762 -0.136 0.000 1.600 1168 H HN 0.962 nan 8.280 nan 0.000 0.520 1169 N N 3.172 121.468 118.700 -0.673 0.000 2.741 1169 N HA -0.208 4.531 4.740 -0.000 0.000 0.250 1169 N C 1.129 176.459 175.510 -0.301 0.000 1.115 1169 N CA 1.979 54.735 53.050 -0.490 0.000 0.724 1169 N CB -1.167 37.009 38.487 -0.519 0.000 1.090 1169 N HN 1.075 nan 8.380 nan 0.000 0.558 1170 G N -0.939 107.667 108.800 -0.324 0.000 2.358 1170 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.224 1170 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.224 1170 G C -0.075 174.625 174.900 -0.334 0.000 1.073 1170 G CA 0.412 45.344 45.100 -0.280 0.000 0.635 1170 G HN 0.670 nan 8.290 nan 0.000 0.509 1171 E N -0.030 120.014 120.200 -0.260 0.000 2.366 1171 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 1171 E C -0.716 175.708 176.600 -0.293 0.000 1.051 1171 E CA -0.976 55.323 56.400 -0.167 0.000 0.884 1171 E CB 0.374 30.046 29.700 -0.046 0.000 1.006 1171 E HN 0.332 nan 8.360 nan 0.000 0.417 1172 W N 3.986 125.283 121.300 -0.006 0.000 2.308 1172 W HA 0.306 4.966 4.660 -0.000 0.000 0.311 1172 W C -0.046 176.472 176.519 -0.002 0.000 1.088 1172 W CA -0.471 56.869 57.345 -0.009 0.000 1.309 1172 W CB 0.840 30.284 29.460 -0.026 0.000 1.229 1172 W HN 0.305 nan 8.180 nan 0.000 0.427 1173 K N 0.986 121.474 120.400 0.147 0.000 2.306 1173 K HA 0.590 4.910 4.320 -0.000 0.000 0.236 1173 K C 0.487 177.148 176.600 0.100 0.000 1.013 1173 K CA -0.939 55.409 56.287 0.101 0.000 0.857 1173 K CB 1.261 33.794 32.500 0.056 0.000 1.214 1173 K HN 0.296 nan 8.250 nan 0.000 0.449 1174 T N -1.501 113.094 114.554 0.069 0.000 2.788 1174 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 1174 T C 0.456 175.193 174.700 0.061 0.000 0.984 1174 T CA -0.817 61.321 62.100 0.063 0.000 0.972 1174 T CB 0.310 69.208 68.868 0.051 0.000 1.039 1174 T HN 0.256 nan 8.240 nan 0.000 0.530 1175 L N 1.455 122.726 121.223 0.081 0.000 2.436 1175 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 1175 L C 1.138 178.092 176.870 0.140 0.000 1.168 1175 L CA -0.633 54.259 54.840 0.086 0.000 0.815 1175 L CB 1.211 43.338 42.059 0.114 0.000 1.109 1175 L HN 0.807 nan 8.230 nan 0.000 0.462 1176 S N 1.279 117.057 115.700 0.131 0.000 2.564 1176 S HA 0.259 4.728 4.470 -0.000 0.000 0.278 1176 S C -0.260 174.444 174.600 0.173 0.000 1.333 1176 S CA -0.375 57.900 58.200 0.125 0.000 1.048 1176 S CB 0.790 64.042 63.200 0.086 0.000 0.900 1176 S HN 0.585 nan 8.310 nan 0.000 0.505 1177 S N 2.298 118.082 115.700 0.140 0.000 2.571 1177 S HA 0.502 4.972 4.470 -0.000 0.000 0.284 1177 S C -1.939 172.719 174.600 0.096 0.000 1.128 1177 S CA -0.692 57.594 58.200 0.142 0.000 0.970 1177 S CB 1.428 64.734 63.200 0.177 0.000 1.039 1177 S HN 0.809 nan 8.310 nan 0.000 0.485 1178 D N 3.223 123.671 120.400 0.080 0.000 2.411 1178 D HA 0.330 4.970 4.640 -0.000 0.000 0.239 1178 D C 0.770 177.097 176.300 0.045 0.000 1.307 1178 D CA -0.470 53.563 54.000 0.056 0.000 0.930 1178 D CB 0.628 41.454 40.800 0.044 0.000 1.395 1178 D HN 0.333 nan 8.370 nan 0.000 0.536 1179 K N 0.647 121.074 120.400 0.045 0.000 2.063 1179 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 1179 K C 1.015 177.624 176.600 0.015 0.000 1.048 1179 K CA 0.975 57.280 56.287 0.030 0.000 0.928 1179 K CB -0.479 32.039 32.500 0.030 0.000 0.713 1179 K HN 0.425 nan 8.250 nan 0.000 0.442 1180 V N -1.467 118.457 119.914 0.017 0.000 2.353 1180 V HA 0.651 4.771 4.120 -0.000 0.000 0.264 1180 V C 0.903 177.003 176.094 0.011 0.000 1.049 1180 V CA 0.058 62.364 62.300 0.010 0.000 0.896 1180 V CB 0.293 32.122 31.823 0.011 0.000 1.025 1180 V HN 0.559 nan 8.190 nan 0.000 0.475 1181 G N 3.353 112.156 108.800 0.006 0.000 2.201 1181 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 1181 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 1181 G C 0.367 175.272 174.900 0.008 0.000 0.994 1181 G CA -0.194 44.910 45.100 0.007 0.000 0.644 1181 G HN 1.014 nan 8.290 nan 0.000 0.508 1182 K N 0.312 120.718 120.400 0.010 0.000 3.415 1182 K HA -0.261 4.059 4.320 -0.000 0.000 0.271 1182 K C 1.392 178.000 176.600 0.014 0.000 0.876 1182 K CA 1.174 57.467 56.287 0.012 0.000 0.670 1182 K CB -1.650 30.850 32.500 0.001 0.000 1.510 1182 K HN 1.020 nan 8.250 nan 0.000 0.455 1183 T N -3.638 110.930 114.554 0.022 0.000 3.054 1183 T HA 0.164 4.514 4.350 -0.000 0.000 0.255 1183 T C 1.107 175.831 174.700 0.040 0.000 1.035 1183 T CA 0.078 62.193 62.100 0.024 0.000 0.941 1183 T CB 0.671 69.552 68.868 0.022 0.000 1.026 1183 T HN 0.345 nan 8.240 nan 0.000 0.533 1184 G N 0.526 109.356 108.800 0.049 0.000 2.621 1184 G HA2 0.406 4.366 3.960 -0.000 0.000 0.271 1184 G HA3 0.406 4.366 3.960 -0.000 0.000 0.271 1184 G C 0.306 175.257 174.900 0.085 0.000 1.236 1184 G CA -0.588 44.562 45.100 0.084 0.000 0.958 1184 G HN 0.111 nan 8.290 nan 0.000 0.512 1185 F N 0.559 120.503 119.950 -0.010 0.000 2.010 1185 F HA -0.114 4.413 4.527 0.000 0.000 0.296 1185 F C 2.330 178.058 175.800 -0.120 0.000 1.146 1185 F CA 1.790 59.762 58.000 -0.047 0.000 1.181 1185 F CB -0.407 38.568 39.000 -0.043 0.000 0.965 1185 F HN 0.228 nan 8.300 nan 0.000 0.480 1186 I N 1.012 121.265 120.570 -0.528 0.000 2.335 1186 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 1186 I C 1.965 177.889 176.117 -0.323 0.000 1.129 1186 I CA 1.513 62.354 61.300 -0.765 0.000 1.402 1186 I CB -0.727 36.783 38.000 -0.817 0.000 1.069 1186 I HN 0.250 nan 8.210 nan 0.000 0.424 1187 E N 0.376 120.518 120.200 -0.096 0.000 2.077 1187 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 1187 E C 2.018 178.610 176.600 -0.014 0.000 0.989 1187 E CA 1.247 57.670 56.400 0.037 0.000 0.800 1187 E CB -0.365 29.353 29.700 0.030 0.000 0.746 1187 E HN 0.475 nan 8.360 nan 0.000 0.452 1188 N N -0.058 118.582 118.700 -0.099 0.000 2.331 1188 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 1188 N C 1.689 177.135 175.510 -0.106 0.000 1.019 1188 N CA 0.761 53.762 53.050 -0.082 0.000 0.881 1188 N CB 0.125 38.582 38.487 -0.051 0.000 0.972 1188 N HN 0.045 nan 8.380 nan 0.000 0.435 1189 V N 0.408 120.164 119.914 -0.264 0.000 2.358 1189 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 1189 V C 1.774 177.802 176.094 -0.110 0.000 1.047 1189 V CA 1.258 63.441 62.300 -0.195 0.000 1.035 1189 V CB -0.761 30.721 31.823 -0.567 0.000 0.658 1189 V HN 0.261 nan 8.190 nan 0.000 0.452 1190 Y N 0.566 120.777 120.300 -0.149 0.000 2.181 1190 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 1190 Y C 2.567 178.410 175.900 -0.095 0.000 1.146 1190 Y CA 1.303 59.341 58.100 -0.104 0.000 1.164 1190 Y CB -0.326 38.075 38.460 -0.099 0.000 0.982 1190 Y HN 0.228 nan 8.280 nan 0.000 0.515 1191 A N -0.262 122.599 122.820 0.069 0.000 2.067 1191 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 1191 A C 1.543 179.075 177.584 -0.086 0.000 1.158 1191 A CA 1.561 53.591 52.037 -0.012 0.000 0.661 1191 A CB -0.336 18.648 19.000 -0.027 0.000 0.801 1191 A HN 0.460 nan 8.150 nan 0.000 0.452 1192 N N -1.024 117.591 118.700 -0.142 0.000 2.204 1192 N HA 0.025 4.765 4.740 -0.000 0.000 0.219 1192 N C 1.320 176.651 175.510 -0.299 0.000 1.151 1192 N CA 0.091 52.934 53.050 -0.346 0.000 0.867 1192 N CB 0.280 38.357 38.487 -0.684 0.000 1.043 1192 N HN 0.666 nan 8.380 nan 0.000 0.516 1193 Q N 1.148 120.901 119.800 -0.079 0.000 2.062 1193 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 1193 Q C 1.812 177.794 176.000 -0.031 0.000 0.996 1193 Q CA 1.522 57.324 55.803 -0.000 0.000 0.859 1193 Q CB 0.045 28.791 28.738 0.013 0.000 0.920 1193 Q HN 0.375 nan 8.270 nan 0.000 0.415 1194 I N 0.122 120.627 120.570 -0.109 0.000 2.252 1194 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 1194 I C 2.439 178.489 176.117 -0.112 0.000 1.102 1194 I CA 0.901 62.099 61.300 -0.169 0.000 1.385 1194 I CB -0.445 37.340 38.000 -0.359 0.000 1.064 1194 I HN 0.267 nan 8.210 nan 0.000 0.414 1195 A N 0.713 123.436 122.820 -0.161 0.000 1.908 1195 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 1195 A C 2.197 179.775 177.584 -0.009 0.000 1.181 1195 A CA 1.528 53.481 52.037 -0.140 0.000 0.627 1195 A CB -1.064 17.767 19.000 -0.282 0.000 0.818 1195 A HN 0.386 nan 8.150 nan 0.000 0.445 1196 F N -0.101 119.893 119.950 0.074 0.000 2.186 1196 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 1196 F C 2.663 178.623 175.800 0.266 0.000 1.090 1196 F CA 0.459 58.554 58.000 0.159 0.000 1.307 1196 F CB -0.311 38.774 39.000 0.142 0.000 1.019 1196 F HN 0.363 nan 8.300 nan 0.000 0.489 1197 G N -0.259 108.756 108.800 0.358 0.000 2.408 1197 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 1197 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 1197 G C 1.720 176.838 174.900 0.364 0.000 1.150 1197 G CA 0.245 45.547 45.100 0.336 0.000 0.776 1197 G HN 0.145 nan 8.290 nan 0.000 0.542 1198 R N -0.166 120.483 120.500 0.250 0.000 2.092 1198 R HA 0.144 4.484 4.340 -0.000 0.000 0.231 1198 R C 2.458 178.922 176.300 0.273 0.000 1.119 1198 R CA 0.581 56.822 56.100 0.235 0.000 0.970 1198 R CB -0.400 29.997 30.300 0.162 0.000 0.864 1198 R HN 0.403 nan 8.270 nan 0.000 0.440 1199 L N 0.234 121.643 121.223 0.311 0.000 2.012 1199 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 1199 L C 2.354 179.438 176.870 0.358 0.000 1.073 1199 L CA 1.772 56.819 54.840 0.344 0.000 0.748 1199 L CB -0.491 41.816 42.059 0.413 0.000 0.891 1199 L HN 0.247 nan 8.230 nan 0.000 0.431 1200 Y N 0.513 120.982 120.300 0.280 0.000 2.200 1200 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 1200 Y C 2.635 178.662 175.900 0.212 0.000 1.137 1200 Y CA 1.513 59.735 58.100 0.203 0.000 1.163 1200 Y CB -0.234 38.372 38.460 0.244 0.000 0.988 1200 Y HN 0.018 nan 8.280 nan 0.000 0.518 1201 R N -0.149 120.429 120.500 0.130 0.000 2.115 1201 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 1201 R C 2.146 178.604 176.300 0.263 0.000 1.111 1201 R CA 1.459 57.650 56.100 0.151 0.000 0.976 1201 R CB -0.192 30.296 30.300 0.313 0.000 0.870 1201 R HN 0.352 nan 8.270 nan 0.000 0.445 1202 E N 0.999 121.298 120.200 0.165 0.000 2.046 1202 E HA -0.182 4.167 4.350 -0.000 0.000 0.190 1202 E C 1.735 178.314 176.600 -0.034 0.000 0.982 1202 E CA 1.355 57.803 56.400 0.078 0.000 0.800 1202 E CB 0.072 29.823 29.700 0.086 0.000 0.756 1202 E HN -0.086 nan 8.360 nan 0.000 0.449 1203 K N 0.007 120.363 120.400 -0.073 0.000 2.097 1203 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 1203 K C 1.987 178.484 176.600 -0.173 0.000 1.049 1203 K CA 1.133 57.299 56.287 -0.201 0.000 0.933 1203 K CB -0.631 31.726 32.500 -0.239 0.000 0.717 1203 K HN 0.261 nan 8.250 nan 0.000 0.442 1204 L N 0.830 121.953 121.223 -0.166 0.000 2.093 1204 L HA -0.065 4.274 4.340 -0.000 0.000 0.208 1204 L C 2.035 178.915 176.870 0.016 0.000 1.085 1204 L CA 1.853 56.643 54.840 -0.084 0.000 0.755 1204 L CB -0.729 41.247 42.059 -0.138 0.000 0.904 1204 L HN 0.162 nan 8.230 nan 0.000 0.435 1205 K N 0.304 120.697 120.400 -0.012 0.000 2.001 1205 K HA -0.240 4.079 4.320 -0.000 0.000 0.214 1205 K C 1.943 178.383 176.600 -0.267 0.000 1.050 1205 K CA 2.279 58.352 56.287 -0.356 0.000 0.934 1205 K CB -0.470 31.783 32.500 -0.412 0.000 0.718 1205 K HN 0.481 nan 8.250 nan 0.000 0.443 1206 E N 0.051 120.140 120.200 -0.186 0.000 2.065 1206 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 1206 E C 2.308 178.838 176.600 -0.117 0.000 1.016 1206 E CA 2.068 58.378 56.400 -0.151 0.000 0.818 1206 E CB -0.141 29.469 29.700 -0.150 0.000 0.749 1206 E HN 0.468 nan 8.360 nan 0.000 0.453 1207 Q N 0.021 119.761 119.800 -0.099 0.000 2.119 1207 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 1207 Q C 2.376 178.367 176.000 -0.014 0.000 0.972 1207 Q CA 1.216 56.986 55.803 -0.055 0.000 0.847 1207 Q CB 0.021 28.730 28.738 -0.048 0.000 0.903 1207 Q HN 0.155 nan 8.270 nan 0.000 0.433 1208 V N 1.495 121.398 119.914 -0.019 0.000 2.358 1208 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 1208 V C 1.928 178.063 176.094 0.068 0.000 1.047 1208 V CA 1.913 64.235 62.300 0.036 0.000 1.035 1208 V CB -0.455 31.373 31.823 0.009 0.000 0.658 1208 V HN 0.362 nan 8.190 nan 0.000 0.452 1209 E N 0.402 120.571 120.200 -0.051 0.000 2.150 1209 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 1209 E C 2.242 178.828 176.600 -0.024 0.000 0.985 1209 E CA 1.147 57.519 56.400 -0.047 0.000 0.814 1209 E CB -0.306 29.320 29.700 -0.123 0.000 0.752 1209 E HN 0.592 nan 8.360 nan 0.000 0.466 1210 A N 1.014 123.817 122.820 -0.028 0.000 2.125 1210 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 1210 A C 1.987 179.569 177.584 -0.004 0.000 1.156 1210 A CA 0.818 52.840 52.037 -0.025 0.000 0.671 1210 A CB -0.347 18.634 19.000 -0.033 0.000 0.794 1210 A HN 0.143 nan 8.150 nan 0.000 0.459 1211 L N -1.934 119.315 121.223 0.043 0.000 2.592 1211 L HA 0.245 4.584 4.340 -0.000 0.000 0.227 1211 L C 1.692 178.536 176.870 -0.044 0.000 1.127 1211 L CA 0.574 55.448 54.840 0.056 0.000 0.884 1211 L CB 0.042 42.219 42.059 0.197 0.000 1.065 1211 L HN 0.546 nan 8.230 nan 0.000 0.457 1212 G N -1.477 107.288 108.800 -0.059 0.000 2.201 1212 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.212 1212 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.212 1212 G C 0.034 174.807 174.900 -0.211 0.000 0.994 1212 G CA -0.580 44.422 45.100 -0.164 0.000 0.644 1212 G HN 0.189 nan 8.290 nan 0.000 0.508 1213 Y N 1.907 122.170 120.300 -0.061 0.000 2.397 1213 Y HA 0.501 5.051 4.550 -0.000 0.000 0.335 1213 Y C 1.156 177.022 175.900 -0.055 0.000 1.213 1213 Y CA 0.062 58.135 58.100 -0.046 0.000 1.391 1213 Y CB 0.551 39.036 38.460 0.042 0.000 1.293 1213 Y HN 0.282 nan 8.280 nan 0.000 0.557 1214 E N 0.475 120.753 120.200 0.131 0.000 2.280 1214 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 1214 E C -0.690 175.958 176.600 0.080 0.000 1.064 1214 E CA -0.806 55.631 56.400 0.061 0.000 0.900 1214 E CB 1.263 30.998 29.700 0.058 0.000 1.123 1214 E HN 0.612 nan 8.360 nan 0.000 0.418 1215 T N -1.454 113.095 114.554 -0.008 0.000 2.916 1215 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 1215 T C -1.107 173.613 174.700 0.033 0.000 1.119 1215 T CA -1.193 60.893 62.100 -0.023 0.000 1.008 1215 T CB 1.524 70.151 68.868 -0.403 0.000 1.129 1215 T HN 0.575 nan 8.240 nan 0.000 0.480 1216 E N 0.738 121.021 120.200 0.139 0.000 2.292 1216 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 1216 E C -1.253 175.461 176.600 0.191 0.000 0.881 1216 E CA -1.279 55.197 56.400 0.127 0.000 0.754 1216 E CB 1.950 31.721 29.700 0.118 0.000 1.201 1216 E HN 0.424 nan 8.360 nan 0.000 0.425 1217 V N 3.390 123.391 119.914 0.146 0.000 2.521 1217 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 1217 V C 1.135 177.306 176.094 0.129 0.000 1.034 1217 V CA 0.283 62.683 62.300 0.168 0.000 1.045 1217 V CB 0.842 32.733 31.823 0.114 0.000 0.974 1217 V HN 0.773 nan 8.190 nan 0.000 0.480 1218 V N 2.142 122.134 119.914 0.130 0.000 3.523 1218 V HA 0.660 4.780 4.120 -0.000 0.000 0.255 1218 V C 0.771 176.898 176.094 0.054 0.000 1.226 1218 V CA 1.058 63.407 62.300 0.080 0.000 1.092 1218 V CB 0.088 31.951 31.823 0.067 0.000 0.817 1218 V HN 0.873 nan 8.190 nan 0.000 0.458 1219 G N -0.244 108.592 108.800 0.059 0.000 2.911 1219 G HA2 0.415 4.375 3.960 -0.000 0.000 0.299 1219 G HA3 0.415 4.375 3.960 -0.000 0.000 0.299 1219 G C -1.272 173.642 174.900 0.024 0.000 1.283 1219 G CA -0.776 44.344 45.100 0.034 0.000 0.805 1219 G HN 0.257 nan 8.290 nan 0.000 0.548 1220 K N -0.164 120.227 120.400 -0.015 0.000 2.355 1220 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 1220 K C 0.039 176.619 176.600 -0.034 0.000 1.003 1220 K CA -0.002 56.215 56.287 -0.117 0.000 0.957 1220 K CB 0.025 32.401 32.500 -0.207 0.000 0.939 1220 K HN 0.660 nan 8.250 nan 0.000 0.482 1221 H N 1.047 120.151 119.070 0.056 0.000 2.936 1221 H HA -0.161 4.395 4.556 -0.000 0.000 0.276 1221 H C 0.782 176.170 175.328 0.100 0.000 1.216 1221 H CA 1.091 57.181 56.048 0.069 0.000 1.132 1221 H CB -1.789 28.011 29.762 0.062 0.000 1.303 1221 H HN 1.071 nan 8.280 nan 0.000 0.370 1222 G N -0.448 108.458 108.800 0.177 0.000 2.162 1222 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 1222 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 1222 G C 0.560 175.627 174.900 0.279 0.000 0.976 1222 G CA 0.434 45.660 45.100 0.210 0.000 0.655 1222 G HN 0.438 nan 8.290 nan 0.000 0.533 1223 M N 0.526 120.244 119.600 0.195 0.000 2.251 1223 M HA 0.340 4.820 4.480 -0.000 0.000 0.343 1223 M C 0.963 177.370 176.300 0.177 0.000 1.245 1223 M CA 0.733 56.099 55.300 0.111 0.000 1.061 1223 M CB 0.042 32.673 32.600 0.051 0.000 1.723 1223 M HN 0.515 nan 8.290 nan 0.000 0.449 1224 W N 1.579 122.909 121.300 0.050 0.000 3.032 1224 W HA 0.764 5.424 4.660 -0.000 0.000 0.341 1224 W C -1.082 175.452 176.519 0.025 0.000 1.202 1224 W CA -0.827 56.539 57.345 0.035 0.000 1.132 1224 W CB 1.346 30.825 29.460 0.031 0.000 1.465 1224 W HN 0.418 nan 8.180 nan 0.000 0.576 1225 E N 0.912 121.366 120.200 0.423 0.000 2.433 1225 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 1225 E C -0.897 175.949 176.600 0.411 0.000 0.976 1225 E CA -1.224 55.331 56.400 0.258 0.000 0.793 1225 E CB 2.696 32.441 29.700 0.075 0.000 1.311 1225 E HN 0.417 nan 8.360 nan 0.000 0.460 1226 M N 2.059 121.843 119.600 0.306 0.000 2.162 1226 M HA 0.289 4.769 4.480 -0.000 0.000 0.356 1226 M C -2.253 174.190 176.300 0.239 0.000 1.303 1226 M CA -1.581 53.910 55.300 0.319 0.000 1.116 1226 M CB 0.482 33.284 32.600 0.336 0.000 1.632 1226 M HN -0.101 nan 8.290 nan 0.000 0.469 1227 P HA 0.095 nan 4.420 nan 0.000 0.268 1227 P C 0.777 178.242 177.300 0.276 0.000 1.204 1227 P CA 0.757 63.991 63.100 0.224 0.000 0.768 1227 P CB 0.722 32.544 31.700 0.204 0.000 0.842 1228 G N 1.207 110.118 108.800 0.185 0.000 2.336 1228 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.233 1228 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.233 1228 G C 0.103 175.043 174.900 0.068 0.000 1.053 1228 G CA -0.071 45.165 45.100 0.227 0.000 0.625 1228 G HN 0.544 nan 8.290 nan 0.000 0.511 1229 V N 3.120 122.902 119.914 -0.219 0.000 2.529 1229 V HA 0.365 4.485 4.120 -0.000 0.000 0.292 1229 V C -1.533 174.337 176.094 -0.374 0.000 1.028 1229 V CA -0.346 61.550 62.300 -0.672 0.000 1.074 1229 V CB 1.189 32.647 31.823 -0.610 0.000 0.958 1229 V HN 0.218 nan 8.190 nan 0.000 0.481 1230 P HA 0.161 nan 4.420 nan 0.000 0.244 1230 P C 0.802 178.078 177.300 -0.040 0.000 1.769 1230 P CA 0.043 63.061 63.100 -0.136 0.000 1.102 1230 P CB 0.456 32.112 31.700 -0.075 0.000 1.937 1231 V N 2.455 122.338 119.914 -0.052 0.000 2.515 1231 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 1231 V C 2.401 178.521 176.094 0.045 0.000 1.058 1231 V CA 1.721 64.019 62.300 -0.004 0.000 1.064 1231 V CB -0.773 31.021 31.823 -0.048 0.000 0.675 1231 V HN 0.472 nan 8.190 nan 0.000 0.461 1232 E N 1.934 122.135 120.200 0.003 0.000 2.160 1232 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 1232 E C 2.016 178.576 176.600 -0.067 0.000 0.991 1232 E CA 1.756 58.144 56.400 -0.021 0.000 0.810 1232 E CB -0.569 29.116 29.700 -0.025 0.000 0.742 1232 E HN 0.549 nan 8.360 nan 0.000 0.466 1233 A N 0.151 122.903 122.820 -0.113 0.000 2.239 1233 A HA 0.073 4.393 4.320 -0.000 0.000 0.209 1233 A C 0.531 177.665 177.584 -0.750 0.000 1.171 1233 A CA 0.305 52.112 52.037 -0.384 0.000 0.768 1233 A CB -0.523 18.211 19.000 -0.444 0.000 0.790 1233 A HN 0.222 nan 8.150 nan 0.000 0.478 1234 F N -0.863 119.029 119.950 -0.098 0.000 2.733 1234 F HA 0.325 4.852 4.527 -0.000 0.000 0.380 1234 F C 0.625 176.365 175.800 -0.101 0.000 1.324 1234 F CA 0.171 58.098 58.000 -0.122 0.000 1.178 1234 F CB -0.221 38.649 39.000 -0.216 0.000 1.093 1234 F HN 0.033 nan 8.300 nan 0.000 0.512 1265 K N 1.686 122.026 120.400 -0.100 0.000 3.896 1265 K HA -0.002 4.318 4.320 -0.000 0.000 0.955 1265 K C -1.071 175.399 176.600 -0.218 0.000 1.356 1265 K CA 1.156 57.356 56.287 -0.145 0.000 1.298 1265 K CB -1.707 30.689 32.500 -0.175 0.000 2.979 1265 K HN 0.644 nan 8.250 nan 0.000 0.197 1266 Q N 0.804 120.377 119.800 -0.378 0.000 3.092 1266 Q HA 0.207 4.547 4.340 -0.000 0.000 0.310 1266 Q C -0.783 174.754 176.000 -0.771 0.000 0.885 1266 Q CA -0.926 54.514 55.803 -0.606 0.000 0.838 1266 Q CB 0.893 29.469 28.738 -0.270 0.000 1.649 1266 Q HN 0.719 nan 8.270 nan 0.000 0.525 1267 H N -1.322 117.740 119.070 -0.014 0.000 4.163 1267 H HA 0.753 5.309 4.556 -0.000 0.000 0.404 1267 H C -0.644 174.654 175.328 -0.051 0.000 1.538 1267 H CA -0.135 55.897 56.048 -0.027 0.000 1.059 1267 H CB 0.721 30.466 29.762 -0.028 0.000 1.175 1267 H HN 0.399 nan 8.280 nan 0.000 0.763 1268 V N -1.228 118.741 119.914 0.091 0.000 2.610 1268 V HA 0.268 4.387 4.120 -0.000 0.000 0.288 1268 V C -0.701 175.351 176.094 -0.071 0.000 1.055 1268 V CA -1.083 61.211 62.300 -0.011 0.000 0.902 1268 V CB 1.271 33.084 31.823 -0.017 0.000 1.030 1268 V HN 0.810 nan 8.190 nan 0.000 0.448 1269 D N 4.324 124.659 120.400 -0.110 0.000 7.888 1269 D HA -0.124 4.516 4.640 -0.000 0.000 0.276 1269 D C -1.823 174.311 176.300 -0.277 0.000 2.092 1269 D CA 1.073 54.961 54.000 -0.187 0.000 1.946 1269 D CB 0.944 41.651 40.800 -0.155 0.000 0.931 1269 D HN 0.516 nan 8.370 nan 0.000 0.620 1270 P HA -0.114 nan 4.420 nan 0.000 0.213 1270 P C 1.250 178.238 177.300 -0.520 0.000 1.170 1270 P CA 0.963 63.688 63.100 -0.625 0.000 0.889 1270 P CB 0.239 31.189 31.700 -1.249 0.000 0.782 1271 E N -0.085 119.825 120.200 -0.482 0.000 2.130 1271 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 1271 E C 1.830 178.336 176.600 -0.158 0.000 0.998 1271 E CA 1.237 57.534 56.400 -0.173 0.000 0.806 1271 E CB -1.109 28.538 29.700 -0.088 0.000 0.738 1271 E HN 0.166 nan 8.360 nan 0.000 0.459 1272 I N 0.271 120.725 120.570 -0.194 0.000 2.179 1272 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 1272 I C 2.562 178.540 176.117 -0.231 0.000 1.088 1272 I CA 1.365 62.566 61.300 -0.164 0.000 1.357 1272 I CB -0.418 37.494 38.000 -0.147 0.000 1.051 1272 I HN 0.111 nan 8.210 nan 0.000 0.409 1273 K N 1.295 121.482 120.400 -0.355 0.000 2.020 1273 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 1273 K C 2.267 178.386 176.600 -0.802 0.000 1.050 1273 K CA 1.811 57.728 56.287 -0.615 0.000 0.929 1273 K CB -0.115 31.940 32.500 -0.741 0.000 0.714 1273 K HN 0.184 nan 8.250 nan 0.000 0.443 1274 M N 0.280 119.548 119.600 -0.554 0.000 2.065 1274 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 1274 M C 2.420 178.690 176.300 -0.049 0.000 1.069 1274 M CA 1.776 56.928 55.300 -0.246 0.000 1.110 1274 M CB -0.464 32.123 32.600 -0.022 0.000 1.328 1274 M HN 0.363 nan 8.290 nan 0.000 0.405 1275 A N 0.378 123.161 122.820 -0.061 0.000 1.903 1275 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 1275 A C 1.931 179.537 177.584 0.036 0.000 1.191 1275 A CA 2.183 54.221 52.037 0.001 0.000 0.638 1275 A CB -0.903 18.082 19.000 -0.024 0.000 0.823 1275 A HN 0.591 nan 8.150 nan 0.000 0.451 1276 E N -1.499 118.693 120.200 -0.014 0.000 2.072 1276 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 1276 E C 1.916 178.661 176.600 0.242 0.000 0.985 1276 E CA 1.102 57.538 56.400 0.059 0.000 0.801 1276 E CB -0.247 29.453 29.700 0.000 0.000 0.750 1276 E HN 0.854 nan 8.360 nan 0.000 0.452 1277 W N 0.546 121.924 121.300 0.129 0.000 2.335 1277 W HA -0.156 4.504 4.660 -0.000 0.000 0.311 1277 W C 2.166 178.819 176.519 0.223 0.000 1.213 1277 W CA 0.759 58.250 57.345 0.244 0.000 1.274 1277 W CB -0.769 28.800 29.460 0.181 0.000 1.148 1277 W HN 0.155 nan 8.180 nan 0.000 0.498 1278 M N -0.352 119.471 119.600 0.372 0.000 2.175 1278 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 1278 M C 2.014 178.433 176.300 0.200 0.000 1.063 1278 M CA 1.572 57.020 55.300 0.246 0.000 1.119 1278 M CB -1.846 30.858 32.600 0.174 0.000 1.377 1278 M HN 0.065 nan 8.290 nan 0.000 0.415 1279 Q N 0.246 120.148 119.800 0.169 0.000 1.990 1279 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 1279 Q C 2.118 178.187 176.000 0.116 0.000 0.980 1279 Q CA 2.672 58.545 55.803 0.117 0.000 0.832 1279 Q CB -0.802 27.986 28.738 0.083 0.000 0.897 1279 Q HN 0.452 nan 8.270 nan 0.000 0.427 1280 T N 0.127 114.758 114.554 0.128 0.000 2.849 1280 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 1280 T C 1.530 176.277 174.700 0.078 0.000 1.066 1280 T CA 1.209 63.336 62.100 0.045 0.000 1.130 1280 T CB -0.293 68.544 68.868 -0.051 0.000 0.864 1280 T HN 0.313 nan 8.240 nan 0.000 0.481 1281 L N 0.258 121.626 121.223 0.242 0.000 2.131 1281 L HA 0.122 4.461 4.340 -0.000 0.000 0.206 1281 L C 2.182 179.168 176.870 0.194 0.000 1.087 1281 L CA 1.817 56.833 54.840 0.294 0.000 0.767 1281 L CB -0.691 41.569 42.059 0.335 0.000 0.917 1281 L HN 0.292 nan 8.230 nan 0.000 0.441 1282 K N 0.032 120.525 120.400 0.156 0.000 2.148 1282 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 1282 K C 1.661 178.319 176.600 0.096 0.000 1.050 1282 K CA 1.238 57.598 56.287 0.122 0.000 0.942 1282 K CB 0.022 32.582 32.500 0.099 0.000 0.724 1282 K HN 0.462 nan 8.250 nan 0.000 0.446 1283 E N 0.258 120.505 120.200 0.079 0.000 2.418 1283 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 1283 E C 1.691 178.323 176.600 0.053 0.000 1.026 1283 E CA 1.282 57.713 56.400 0.051 0.000 0.862 1283 E CB 0.020 29.736 29.700 0.027 0.000 0.799 1283 E HN 0.415 nan 8.360 nan 0.000 0.518 1284 T N -3.166 111.436 114.554 0.079 0.000 3.043 1284 T HA 0.140 4.490 4.350 -0.000 0.000 0.263 1284 T C 1.761 176.533 174.700 0.119 0.000 1.094 1284 T CA 0.681 62.835 62.100 0.090 0.000 1.127 1284 T CB 0.304 69.241 68.868 0.115 0.000 0.905 1284 T HN 0.258 nan 8.240 nan 0.000 0.490 1285 G N 1.020 109.896 108.800 0.126 0.000 2.234 1285 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 1285 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 1285 G C -0.021 174.958 174.900 0.131 0.000 0.987 1285 G CA 0.031 45.194 45.100 0.106 0.000 0.625 1285 G HN 0.755 nan 8.290 nan 0.000 0.532 1286 F N 2.642 122.615 119.950 0.038 0.000 2.602 1286 F HA 0.434 4.961 4.527 -0.000 0.000 0.385 1286 F C 0.435 176.261 175.800 0.044 0.000 1.063 1286 F CA -0.120 57.899 58.000 0.032 0.000 1.233 1286 F CB 0.655 39.660 39.000 0.009 0.000 1.067 1286 F HN 0.072 nan 8.300 nan 0.000 0.564 1287 D N 6.599 126.634 120.400 -0.608 0.000 2.393 1287 D HA 0.137 4.776 4.640 -0.000 0.000 0.232 1287 D C 0.923 176.910 176.300 -0.522 0.000 1.192 1287 D CA -0.151 53.611 54.000 -0.396 0.000 0.882 1287 D CB 0.468 41.120 40.800 -0.247 0.000 1.038 1287 D HN 0.472 nan 8.370 nan 0.000 0.499 1288 I N 3.969 124.471 120.570 -0.113 0.000 2.072 1288 I HA -0.241 3.929 4.170 -0.000 0.000 0.235 1288 I C 2.456 178.643 176.117 0.117 0.000 1.058 1288 I CA 0.916 62.299 61.300 0.138 0.000 1.320 1288 I CB -0.361 37.772 38.000 0.221 0.000 1.047 1288 I HN 0.337 nan 8.210 nan 0.000 0.397 1289 R N 0.869 121.412 120.500 0.072 0.000 2.134 1289 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 1289 R C 2.253 178.571 176.300 0.030 0.000 1.143 1289 R CA 1.844 57.978 56.100 0.057 0.000 0.957 1289 R CB -1.733 28.586 30.300 0.031 0.000 0.867 1289 R HN 0.497 nan 8.270 nan 0.000 0.441 1290 A N -0.159 122.653 122.820 -0.013 0.000 1.940 1290 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 1290 A C 2.144 179.717 177.584 -0.019 0.000 1.176 1290 A CA 1.485 53.499 52.037 -0.038 0.000 0.631 1290 A CB -0.696 18.258 19.000 -0.077 0.000 0.814 1290 A HN 0.422 nan 8.150 nan 0.000 0.446 1291 Y N -0.103 120.134 120.300 -0.105 0.000 2.184 1291 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 1291 Y C 2.618 178.530 175.900 0.021 0.000 1.129 1291 Y CA 1.730 59.826 58.100 -0.006 0.000 1.144 1291 Y CB -0.184 38.362 38.460 0.143 0.000 0.995 1291 Y HN 0.194 nan 8.280 nan 0.000 0.513 1292 R N 0.088 120.677 120.500 0.149 0.000 2.081 1292 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 1292 R C 1.715 177.942 176.300 -0.122 0.000 1.131 1292 R CA 1.683 57.808 56.100 0.041 0.000 0.960 1292 R CB -0.387 29.992 30.300 0.132 0.000 0.856 1292 R HN 0.451 nan 8.270 nan 0.000 0.436 1293 D N 0.357 120.709 120.400 -0.081 0.000 2.144 1293 D HA -0.103 4.536 4.640 -0.000 0.000 0.200 1293 D C 1.757 177.963 176.300 -0.156 0.000 0.978 1293 D CA 1.234 55.175 54.000 -0.099 0.000 0.833 1293 D CB -0.142 40.622 40.800 -0.060 0.000 0.961 1293 D HN 0.201 nan 8.370 nan 0.000 0.470 1294 A N 1.167 123.869 122.820 -0.196 0.000 1.978 1294 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 1294 A C 2.281 179.684 177.584 -0.301 0.000 1.170 1294 A CA 2.048 53.947 52.037 -0.230 0.000 0.636 1294 A CB -0.444 18.397 19.000 -0.265 0.000 0.810 1294 A HN 0.251 nan 8.150 nan 0.000 0.448 1295 A N -0.828 121.730 122.820 -0.436 0.000 2.021 1295 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 1295 A C 1.747 179.117 177.584 -0.357 0.000 1.163 1295 A CA 1.358 53.074 52.037 -0.536 0.000 0.676 1295 A CB -0.240 18.099 19.000 -1.101 0.000 0.818 1295 A HN 0.459 nan 8.150 nan 0.000 0.453 1296 D N -0.322 119.921 120.400 -0.262 0.000 2.120 1296 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 1296 D C 1.778 178.004 176.300 -0.124 0.000 0.972 1296 D CA 0.943 54.846 54.000 -0.162 0.000 0.837 1296 D CB -0.199 40.534 40.800 -0.112 0.000 0.989 1296 D HN 0.290 nan 8.370 nan 0.000 0.469 1297 Q N 0.440 120.169 119.800 -0.118 0.000 2.364 1297 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 1297 Q C 1.931 177.876 176.000 -0.093 0.000 0.977 1297 Q CA 0.565 56.313 55.803 -0.091 0.000 0.885 1297 Q CB -0.185 28.504 28.738 -0.083 0.000 0.941 1297 Q HN 0.290 nan 8.270 nan 0.000 0.464 1298 R N -0.374 120.053 120.500 -0.121 0.000 2.280 1298 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 1298 R C 1.495 177.735 176.300 -0.101 0.000 0.935 1298 R CA 0.713 56.746 56.100 -0.112 0.000 1.033 1298 R CB 0.276 30.491 30.300 -0.141 0.000 0.964 1298 R HN 0.165 nan 8.270 nan 0.000 0.489 1299 A N -0.211 122.547 122.820 -0.104 0.000 1.970 1299 A HA 0.174 4.494 4.320 -0.000 0.000 0.204 1299 A C 0.356 177.903 177.584 -0.061 0.000 1.325 1299 A CA 0.166 52.154 52.037 -0.082 0.000 0.767 1299 A CB 0.189 19.135 19.000 -0.090 0.000 0.949 1299 A HN 0.204 nan 8.150 nan 0.000 0.481 1300 D N 0.000 120.363 120.400 -0.061 0.000 6.856 1300 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1300 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1300 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 1300 D HN 0.000 nan 8.370 nan 0.000 0.683