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 2q7u_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MMSIAQVRSA GSAGNFYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGAXXXXXX 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 XXXSKXHVDP 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 0.000 176.164 176.300 -0.227 0.000 1.140 1001 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1001 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 1002 M N 2.371 121.786 119.600 -0.308 0.000 2.124 1002 M HA 0.569 5.049 4.480 0.001 0.000 0.280 1002 M C -1.634 174.452 176.300 -0.355 0.000 0.954 1002 M CA -0.065 54.883 55.300 -0.587 0.000 0.958 1002 M CB 1.834 33.962 32.600 -0.787 0.000 1.611 1002 M HN 0.697 nan 8.290 nan 0.000 0.449 1003 S N 4.359 119.879 115.700 -0.300 0.000 2.693 1003 S HA 0.759 5.230 4.470 0.001 0.000 0.276 1003 S C -0.540 173.965 174.600 -0.158 0.000 1.192 1003 S CA -0.598 57.505 58.200 -0.162 0.000 0.994 1003 S CB 1.173 64.316 63.200 -0.095 0.000 1.012 1003 S HN 0.693 nan 8.310 nan 0.000 0.550 1004 I N 1.303 121.826 120.570 -0.078 0.000 2.512 1004 I HA 0.667 4.838 4.170 0.001 0.000 0.287 1004 I C -0.534 175.624 176.117 0.069 0.000 1.069 1004 I CA -0.470 60.775 61.300 -0.092 0.000 1.056 1004 I CB 1.751 39.535 38.000 -0.361 0.000 1.229 1004 I HN 0.663 nan 8.210 nan 0.000 0.429 1005 A N 5.979 128.877 122.820 0.129 0.000 2.589 1005 A HA 0.655 4.975 4.320 0.001 0.000 0.296 1005 A C -1.273 176.465 177.584 0.256 0.000 1.062 1005 A CA -0.772 51.386 52.037 0.202 0.000 0.686 1005 A CB 1.893 20.992 19.000 0.166 0.000 1.282 1005 A HN 0.601 nan 8.150 nan 0.000 0.404 1006 Q N 1.238 121.195 119.800 0.262 0.000 2.260 1006 Q HA 0.547 4.888 4.340 0.001 0.000 0.242 1006 Q C -0.285 175.784 176.000 0.116 0.000 0.932 1006 Q CA -0.659 55.264 55.803 0.201 0.000 0.891 1006 Q CB 1.050 29.877 28.738 0.148 0.000 1.222 1006 Q HN 0.479 nan 8.270 nan 0.000 0.453 1007 V N 2.555 122.512 119.914 0.072 0.000 2.555 1007 V HA 0.048 4.168 4.120 0.001 0.000 0.286 1007 V C 1.807 177.898 176.094 -0.004 0.000 1.044 1007 V CA -0.148 62.194 62.300 0.070 0.000 1.026 1007 V CB 0.565 32.443 31.823 0.092 0.000 0.981 1007 V HN 0.841 nan 8.190 nan 0.000 0.480 1008 R N 2.975 123.463 120.500 -0.019 0.000 2.070 1008 R HA -0.051 4.290 4.340 0.001 0.000 0.232 1008 R C 0.592 176.868 176.300 -0.041 0.000 1.138 1008 R CA 1.625 57.705 56.100 -0.033 0.000 0.936 1008 R CB 0.160 30.432 30.300 -0.047 0.000 0.839 1008 R HN 0.946 nan 8.270 nan 0.000 0.429 1009 S N -3.478 112.189 115.700 -0.055 0.000 2.558 1009 S HA 0.438 4.909 4.470 0.001 0.000 0.277 1009 S C 0.124 174.679 174.600 -0.076 0.000 1.143 1009 S CA -0.451 57.715 58.200 -0.056 0.000 0.865 1009 S CB 1.397 64.570 63.200 -0.045 0.000 1.102 1009 S HN 0.245 nan 8.310 nan 0.000 0.454 1010 A N 1.902 124.670 122.820 -0.085 0.000 2.093 1010 A HA 0.142 4.463 4.320 0.001 0.000 0.222 1010 A C 1.803 179.347 177.584 -0.068 0.000 1.162 1010 A CA 2.250 54.222 52.037 -0.109 0.000 0.655 1010 A CB -1.570 17.363 19.000 -0.112 0.000 0.805 1010 A HN 1.445 nan 8.150 nan 0.000 0.461 1011 G N -0.740 108.028 108.800 -0.053 0.000 2.798 1011 G HA2 -0.106 3.854 3.960 0.001 0.000 0.202 1011 G HA3 -0.106 3.854 3.960 0.001 0.000 0.202 1011 G C 1.621 176.495 174.900 -0.044 0.000 1.432 1011 G CA 0.947 46.024 45.100 -0.039 0.000 0.861 1011 G HN 0.452 nan 8.290 nan 0.000 0.598 1012 S N 1.044 116.711 115.700 -0.055 0.000 2.465 1012 S HA 0.009 4.480 4.470 0.001 0.000 0.241 1012 S C 2.474 177.023 174.600 -0.085 0.000 1.000 1012 S CA 1.114 59.277 58.200 -0.061 0.000 0.964 1012 S CB -0.311 62.846 63.200 -0.072 0.000 0.763 1012 S HN 0.674 nan 8.310 nan 0.000 0.512 1013 A N 1.859 124.608 122.820 -0.119 0.000 1.832 1013 A HA 0.194 4.515 4.320 0.001 0.000 0.214 1013 A C 2.424 179.882 177.584 -0.209 0.000 1.204 1013 A CA 1.435 53.331 52.037 -0.235 0.000 0.606 1013 A CB -1.673 17.201 19.000 -0.211 0.000 0.849 1013 A HN 0.475 nan 8.150 nan 0.000 0.445 1014 G N -0.028 108.753 108.800 -0.031 0.000 2.656 1014 G HA2 -0.403 3.557 3.960 0.001 0.000 0.223 1014 G HA3 -0.403 3.557 3.960 0.001 0.000 0.223 1014 G C 1.459 176.376 174.900 0.028 0.000 1.130 1014 G CA 1.499 46.677 45.100 0.131 0.000 0.758 1014 G HN 0.694 nan 8.290 nan 0.000 0.608 1015 N N -0.614 118.080 118.700 -0.010 0.000 2.135 1015 N HA -0.081 4.660 4.740 0.001 0.000 0.186 1015 N C 1.975 177.476 175.510 -0.016 0.000 1.027 1015 N CA 0.895 53.940 53.050 -0.008 0.000 0.849 1015 N CB -0.204 38.283 38.487 -0.000 0.000 1.002 1015 N HN 0.305 nan 8.380 nan 0.000 0.425 1016 F N 2.173 122.011 119.950 -0.188 0.000 2.015 1016 F HA -0.293 4.235 4.527 0.001 0.000 0.297 1016 F C 1.836 177.611 175.800 -0.042 0.000 1.141 1016 F CA 1.605 59.505 58.000 -0.166 0.000 1.192 1016 F CB -1.173 37.659 39.000 -0.280 0.000 0.957 1016 F HN 0.115 nan 8.300 nan 0.000 0.491 1017 Y N -0.001 119.996 120.300 -0.504 0.000 2.348 1017 Y HA -0.265 4.286 4.550 0.001 0.000 0.285 1017 Y C 2.250 177.885 175.900 -0.442 0.000 1.173 1017 Y CA 0.989 58.664 58.100 -0.708 0.000 1.263 1017 Y CB -0.633 37.170 38.460 -1.095 0.000 0.974 1017 Y HN 0.329 nan 8.280 nan 0.000 0.547 1018 T N -4.368 110.104 114.554 -0.136 0.000 3.003 1018 T HA -0.008 4.343 4.350 0.001 0.000 0.261 1018 T C 0.378 175.085 174.700 0.013 0.000 1.003 1018 T CA -0.332 61.789 62.100 0.034 0.000 0.917 1018 T CB -0.075 68.812 68.868 0.032 0.000 1.084 1018 T HN 0.062 nan 8.240 nan 0.000 0.522 1019 D N 3.095 123.431 120.400 -0.106 0.000 2.503 1019 D HA -0.059 4.582 4.640 0.001 0.000 0.280 1019 D C 1.367 177.474 176.300 -0.321 0.000 1.405 1019 D CA 0.151 54.062 54.000 -0.147 0.000 1.049 1019 D CB 0.453 41.191 40.800 -0.103 0.000 1.127 1019 D HN 0.176 nan 8.370 nan 0.000 0.551 1020 K N 2.851 123.060 120.400 -0.318 0.000 2.277 1020 K HA -0.239 4.081 4.320 0.001 0.000 0.206 1020 K C 0.102 176.305 176.600 -0.661 0.000 1.044 1020 K CA 1.242 57.170 56.287 -0.598 0.000 0.932 1020 K CB 0.127 32.516 32.500 -0.186 0.000 0.726 1020 K HN 0.423 nan 8.250 nan 0.000 0.473 1021 D N 0.273 120.448 120.400 -0.375 0.000 2.538 1021 D HA 0.055 4.695 4.640 0.001 0.000 0.234 1021 D C 0.481 176.646 176.300 -0.225 0.000 1.191 1021 D CA 0.081 53.923 54.000 -0.264 0.000 0.828 1021 D CB 0.021 40.706 40.800 -0.191 0.000 0.981 1021 D HN 0.140 nan 8.370 nan 0.000 0.490 1022 N N -0.448 118.020 118.700 -0.386 0.000 2.166 1022 N HA -0.019 4.722 4.740 0.001 0.000 0.213 1022 N C 0.115 175.512 175.510 -0.187 0.000 1.222 1022 N CA 0.198 53.045 53.050 -0.338 0.000 0.900 1022 N CB 0.843 38.915 38.487 -0.691 0.000 1.055 1022 N HN 0.283 nan 8.380 nan 0.000 0.515 1023 Y N -2.999 117.285 120.300 -0.028 0.000 2.767 1023 Y HA 0.353 4.904 4.550 0.001 0.000 0.254 1023 Y C 1.390 177.341 175.900 0.084 0.000 1.133 1023 Y CA -1.147 56.979 58.100 0.044 0.000 1.225 1023 Y CB -1.061 37.439 38.460 0.068 0.000 1.312 1023 Y HN -0.177 nan 8.280 nan 0.000 0.560 1024 Y N 1.624 121.913 120.300 -0.018 0.000 2.102 1024 Y HA -0.280 4.270 4.550 0.001 0.000 0.280 1024 Y C 2.105 178.048 175.900 0.072 0.000 1.178 1024 Y CA 2.713 60.819 58.100 0.011 0.000 1.146 1024 Y CB -0.341 38.069 38.460 -0.084 0.000 0.968 1024 Y HN 0.065 nan 8.280 nan 0.000 0.504 1025 V N 0.060 120.089 119.914 0.192 0.000 2.392 1025 V HA -0.328 3.792 4.120 0.001 0.000 0.249 1025 V C 2.437 178.572 176.094 0.069 0.000 1.059 1025 V CA 2.008 64.384 62.300 0.127 0.000 1.051 1025 V CB -0.826 31.149 31.823 0.254 0.000 0.658 1025 V HN 0.439 nan 8.190 nan 0.000 0.455 1026 L N -0.467 120.817 121.223 0.101 0.000 2.005 1026 L HA 0.102 4.442 4.340 0.001 0.000 0.207 1026 L C 2.062 178.940 176.870 0.013 0.000 1.072 1026 L CA 1.780 56.654 54.840 0.056 0.000 0.744 1026 L CB -0.385 41.713 42.059 0.065 0.000 0.895 1026 L HN 0.566 nan 8.230 nan 0.000 0.433 1027 G N -1.830 106.994 108.800 0.041 0.000 2.391 1027 G HA2 -0.233 3.727 3.960 0.001 0.000 0.204 1027 G HA3 -0.233 3.727 3.960 0.001 0.000 0.204 1027 G C 0.365 175.273 174.900 0.014 0.000 1.012 1027 G CA 0.126 45.218 45.100 -0.012 0.000 0.651 1027 G HN 0.426 nan 8.290 nan 0.000 0.494 1028 S N -0.714 114.936 115.700 -0.084 0.000 2.651 1028 S HA 0.682 5.152 4.470 0.001 0.000 0.279 1028 S C 0.854 175.156 174.600 -0.497 0.000 1.148 1028 S CA 0.346 58.359 58.200 -0.312 0.000 0.837 1028 S CB 1.370 64.452 63.200 -0.197 0.000 1.138 1028 S HN 1.069 nan 8.310 nan 0.000 0.478 1029 M N 1.380 120.550 119.600 -0.716 0.000 2.337 1029 M HA 0.448 4.929 4.480 0.001 0.000 0.256 1029 M C 1.213 177.348 176.300 -0.275 0.000 1.075 1029 M CA 0.784 55.791 55.300 -0.489 0.000 1.024 1029 M CB -0.056 32.217 32.600 -0.545 0.000 1.429 1029 M HN 1.068 nan 8.290 nan 0.000 0.497 1030 G N 2.452 111.090 108.800 -0.270 0.000 2.233 1030 G HA2 -0.299 3.662 3.960 0.001 0.000 0.270 1030 G HA3 -0.299 3.662 3.960 0.001 0.000 0.270 1030 G C -0.444 174.278 174.900 -0.297 0.000 1.011 1030 G CA 0.740 45.706 45.100 -0.223 0.000 0.762 1030 G HN 0.830 nan 8.290 nan 0.000 0.511 1031 E N 0.144 120.114 120.200 -0.383 0.000 2.652 1031 E HA 0.320 4.670 4.350 0.001 0.000 0.255 1031 E C 0.835 177.080 176.600 -0.592 0.000 0.952 1031 E CA 0.695 56.709 56.400 -0.645 0.000 0.947 1031 E CB 0.202 29.505 29.700 -0.662 0.000 0.912 1031 E HN 0.894 nan 8.360 nan 0.000 0.489 1032 R N 1.771 121.873 120.500 -0.665 0.000 2.739 1032 R HA 0.508 4.848 4.340 0.001 0.000 0.271 1032 R C -1.102 174.914 176.300 -0.473 0.000 1.010 1032 R CA -1.102 54.710 56.100 -0.479 0.000 0.897 1032 R CB 0.866 31.014 30.300 -0.254 0.000 1.236 1032 R HN 0.542 nan 8.270 nan 0.000 0.466 1033 W N 0.655 121.860 121.300 -0.158 0.000 1.916 1033 W HA 0.669 5.330 4.660 0.001 0.000 0.403 1033 W C 0.159 176.632 176.519 -0.078 0.000 1.711 1033 W CA 0.141 57.427 57.345 -0.098 0.000 1.879 1033 W CB 0.968 30.399 29.460 -0.048 0.000 1.359 1033 W HN 0.879 nan 8.180 nan 0.000 0.718 1034 A N -0.122 122.869 122.820 0.286 0.000 2.522 1034 A HA 0.595 4.916 4.320 0.001 0.000 0.294 1034 A C -0.496 177.161 177.584 0.121 0.000 1.001 1034 A CA -0.185 51.934 52.037 0.136 0.000 0.642 1034 A CB 0.320 19.361 19.000 0.068 0.000 1.326 1034 A HN 1.871 nan 8.150 nan 0.000 0.435 1035 G N -0.227 108.616 108.800 0.072 0.000 2.719 1035 G HA2 0.042 4.002 3.960 0.001 0.000 0.686 1035 G HA3 0.042 4.002 3.960 0.001 0.000 0.686 1035 G C 0.113 175.042 174.900 0.047 0.000 1.201 1035 G CA 0.181 45.315 45.100 0.055 0.000 0.768 1035 G HN 1.214 nan 8.290 nan 0.000 0.629 1036 R N 1.069 121.589 120.500 0.033 0.000 2.193 1036 R HA -0.010 4.331 4.340 0.001 0.000 0.229 1036 R C 2.866 179.199 176.300 0.056 0.000 1.110 1036 R CA 1.670 57.787 56.100 0.029 0.000 0.988 1036 R CB -0.157 30.149 30.300 0.009 0.000 0.871 1036 R HN 0.768 nan 8.270 nan 0.000 0.458 1037 G N 1.044 109.893 108.800 0.082 0.000 2.414 1037 G HA2 -0.255 3.706 3.960 0.001 0.000 0.215 1037 G HA3 -0.255 3.706 3.960 0.001 0.000 0.215 1037 G C 1.576 176.573 174.900 0.162 0.000 1.188 1037 G CA 0.719 45.937 45.100 0.198 0.000 0.783 1037 G HN 0.377 nan 8.290 nan 0.000 0.537 1038 A N 0.803 123.653 122.820 0.051 0.000 1.865 1038 A HA -0.108 4.212 4.320 0.001 0.000 0.217 1038 A C 2.135 179.654 177.584 -0.109 0.000 1.191 1038 A CA 2.245 54.224 52.037 -0.097 0.000 0.623 1038 A CB -0.683 18.282 19.000 -0.059 0.000 0.826 1038 A HN 0.476 nan 8.150 nan 0.000 0.444 1039 E N -0.950 119.233 120.200 -0.028 0.000 2.065 1039 E HA -0.318 4.033 4.350 0.001 0.000 0.201 1039 E C 2.108 178.703 176.600 -0.007 0.000 1.016 1039 E CA 1.804 58.191 56.400 -0.021 0.000 0.818 1039 E CB -0.166 29.540 29.700 0.009 0.000 0.749 1039 E HN 0.614 nan 8.360 nan 0.000 0.453 1040 Q N -0.295 119.535 119.800 0.049 0.000 2.500 1040 Q HA -0.002 4.338 4.340 0.001 0.000 0.213 1040 Q C 1.296 177.360 176.000 0.106 0.000 0.974 1040 Q CA 0.658 56.519 55.803 0.097 0.000 0.918 1040 Q CB 0.161 28.993 28.738 0.155 0.000 0.980 1040 Q HN 0.353 nan 8.270 nan 0.000 0.505 1041 L N -2.152 119.071 121.223 0.001 0.000 2.693 1041 L HA 0.311 4.652 4.340 0.001 0.000 0.235 1041 L C 0.945 177.699 176.870 -0.193 0.000 1.127 1041 L CA 0.255 55.014 54.840 -0.135 0.000 0.914 1041 L CB 0.347 42.237 42.059 -0.281 0.000 1.193 1041 L HN 0.314 nan 8.230 nan 0.000 0.502 1042 G N 1.325 110.034 108.800 -0.153 0.000 2.198 1042 G HA2 -0.276 3.685 3.960 0.001 0.000 0.257 1042 G HA3 -0.276 3.685 3.960 0.001 0.000 0.257 1042 G C -0.035 174.715 174.900 -0.250 0.000 1.042 1042 G CA -0.104 44.905 45.100 -0.151 0.000 0.791 1042 G HN 0.254 nan 8.290 nan 0.000 0.502 1043 L N 0.736 121.711 121.223 -0.413 0.000 2.387 1043 L HA 0.440 4.780 4.340 0.001 0.000 0.259 1043 L C 0.071 176.608 176.870 -0.555 0.000 1.050 1043 L CA -0.612 53.732 54.840 -0.827 0.000 0.922 1043 L CB 1.008 42.063 42.059 -1.673 0.000 1.280 1043 L HN 0.106 nan 8.230 nan 0.000 0.449 1044 Q N 1.379 121.118 119.800 -0.101 0.000 2.306 1044 Q HA 0.659 5.000 4.340 0.001 0.000 0.265 1044 Q C 0.630 176.826 176.000 0.326 0.000 1.022 1044 Q CA 0.103 55.986 55.803 0.133 0.000 0.853 1044 Q CB 2.689 31.459 28.738 0.053 0.000 1.327 1044 Q HN 0.653 nan 8.270 nan 0.000 0.449 1045 G N 1.741 110.697 108.800 0.261 0.000 2.547 1045 G HA2 -0.306 3.654 3.960 0.001 0.000 0.271 1045 G HA3 -0.306 3.654 3.960 0.001 0.000 0.271 1045 G C 0.144 175.083 174.900 0.065 0.000 1.209 1045 G CA 0.088 45.271 45.100 0.138 0.000 0.959 1045 G HN 0.752 nan 8.290 nan 0.000 0.563 1046 S N -1.283 114.403 115.700 -0.024 0.000 2.560 1046 S HA 0.349 4.820 4.470 0.001 0.000 0.276 1046 S C 0.365 174.789 174.600 -0.295 0.000 1.350 1046 S CA 0.384 58.483 58.200 -0.168 0.000 1.024 1046 S CB 0.531 63.680 63.200 -0.084 0.000 0.864 1046 S HN 1.539 nan 8.310 nan 0.000 0.536 1047 V N 3.882 123.483 119.914 -0.522 0.000 2.384 1047 V HA 0.298 4.419 4.120 0.001 0.000 0.287 1047 V C -0.254 175.727 176.094 -0.188 0.000 1.020 1047 V CA -0.801 61.089 62.300 -0.684 0.000 0.850 1047 V CB 1.538 32.611 31.823 -1.249 0.000 0.987 1047 V HN 0.975 nan 8.190 nan 0.000 0.436 1048 D N 4.109 124.552 120.400 0.072 0.000 2.336 1048 D HA 0.125 4.765 4.640 0.001 0.000 0.249 1048 D C 1.244 177.658 176.300 0.191 0.000 1.213 1048 D CA -0.109 53.974 54.000 0.139 0.000 0.870 1048 D CB 0.960 41.874 40.800 0.190 0.000 1.076 1048 D HN 0.525 nan 8.370 nan 0.000 0.483 1049 K N 3.085 123.577 120.400 0.152 0.000 2.163 1049 K HA -0.281 4.039 4.320 0.001 0.000 0.210 1049 K C 0.408 177.161 176.600 0.255 0.000 1.048 1049 K CA 2.002 58.410 56.287 0.201 0.000 0.928 1049 K CB 0.114 32.695 32.500 0.136 0.000 0.716 1049 K HN 0.555 nan 8.250 nan 0.000 0.459 1050 D N -0.105 120.411 120.400 0.194 0.000 2.103 1050 D HA -0.108 4.533 4.640 0.001 0.000 0.199 1050 D C 2.010 178.424 176.300 0.190 0.000 0.978 1050 D CA 0.994 55.092 54.000 0.163 0.000 0.829 1050 D CB -0.358 40.511 40.800 0.115 0.000 0.981 1050 D HN 0.070 nan 8.370 nan 0.000 0.464 1051 V N 1.052 121.112 119.914 0.242 0.000 2.515 1051 V HA -0.193 3.927 4.120 0.001 0.000 0.250 1051 V C 2.105 178.407 176.094 0.347 0.000 1.058 1051 V CA 0.939 63.394 62.300 0.258 0.000 1.064 1051 V CB -0.583 31.430 31.823 0.317 0.000 0.675 1051 V HN 0.032 nan 8.190 nan 0.000 0.461 1052 F N 1.649 121.762 119.950 0.271 0.000 2.075 1052 F HA -0.187 4.340 4.527 0.001 0.000 0.297 1052 F C 2.367 178.278 175.800 0.186 0.000 1.113 1052 F CA 2.285 60.455 58.000 0.283 0.000 1.218 1052 F CB -0.785 38.365 39.000 0.250 0.000 0.984 1052 F HN 0.116 nan 8.300 nan 0.000 0.472 1053 T N 1.539 116.143 114.554 0.084 0.000 2.545 1053 T HA -0.214 4.136 4.350 0.001 0.000 0.261 1053 T C 2.056 176.711 174.700 -0.075 0.000 1.097 1053 T CA 1.704 63.765 62.100 -0.065 0.000 1.189 1053 T CB -0.413 68.478 68.868 0.039 0.000 0.863 1053 T HN 0.166 nan 8.240 nan 0.000 0.405 1054 R N 0.456 120.955 120.500 -0.001 0.000 2.189 1054 R HA -0.208 4.133 4.340 0.001 0.000 0.252 1054 R C 2.377 178.649 176.300 -0.047 0.000 1.134 1054 R CA 1.750 57.841 56.100 -0.014 0.000 0.954 1054 R CB -1.341 28.964 30.300 0.008 0.000 0.890 1054 R HN 0.287 nan 8.270 nan 0.000 0.443 1055 L N 1.320 122.521 121.223 -0.036 0.000 1.951 1055 L HA -0.216 4.124 4.340 0.001 0.000 0.222 1055 L C 2.432 179.240 176.870 -0.104 0.000 1.078 1055 L CA 1.788 56.593 54.840 -0.057 0.000 0.778 1055 L CB -0.830 41.243 42.059 0.023 0.000 0.893 1055 L HN 0.196 nan 8.230 nan 0.000 0.436 1056 L N -0.663 120.439 121.223 -0.202 0.000 2.103 1056 L HA -0.276 4.065 4.340 0.001 0.000 0.215 1056 L C 1.645 178.446 176.870 -0.114 0.000 1.080 1056 L CA 1.591 56.307 54.840 -0.206 0.000 0.764 1056 L CB -0.747 41.109 42.059 -0.339 0.000 0.890 1056 L HN 0.434 nan 8.230 nan 0.000 0.435 1057 E N -0.014 120.130 120.200 -0.094 0.000 2.303 1057 E HA 0.112 4.462 4.350 0.001 0.000 0.211 1057 E C 1.235 177.809 176.600 -0.044 0.000 1.223 1057 E CA 0.345 56.714 56.400 -0.050 0.000 1.344 1057 E CB -0.138 29.540 29.700 -0.038 0.000 1.299 1057 E HN 0.482 nan 8.360 nan 0.000 0.441 1058 G N 2.149 110.915 108.800 -0.056 0.000 2.244 1058 G HA2 -0.383 3.578 3.960 0.001 0.000 0.274 1058 G HA3 -0.383 3.578 3.960 0.001 0.000 0.274 1058 G C 0.341 175.201 174.900 -0.067 0.000 1.002 1058 G CA 0.230 45.295 45.100 -0.059 0.000 0.740 1058 G HN 0.304 nan 8.290 nan 0.000 0.516 1059 R N 0.054 120.514 120.500 -0.067 0.000 2.471 1059 R HA 0.417 4.758 4.340 0.001 0.000 0.292 1059 R C 0.640 176.881 176.300 -0.098 0.000 1.192 1059 R CA -0.550 55.508 56.100 -0.070 0.000 1.257 1059 R CB 0.355 30.629 30.300 -0.044 0.000 1.130 1059 R HN 0.298 nan 8.270 nan 0.000 0.558 1060 L N 3.718 124.849 121.223 -0.153 0.000 2.426 1060 L HA 0.227 4.568 4.340 0.001 0.000 0.271 1060 L C -1.850 174.908 176.870 -0.187 0.000 1.169 1060 L CA -1.933 52.767 54.840 -0.233 0.000 0.836 1060 L CB 0.391 42.209 42.059 -0.402 0.000 1.112 1060 L HN 0.141 nan 8.230 nan 0.000 0.465 1061 P HA 0.055 nan 4.420 nan 0.000 0.267 1061 P C -1.373 175.842 177.300 -0.142 0.000 1.328 1061 P CA 0.070 63.093 63.100 -0.128 0.000 0.990 1061 P CB 0.099 31.730 31.700 -0.114 0.000 1.168 1062 D N 3.267 123.598 120.400 -0.114 0.000 3.916 1062 D HA -0.096 4.544 4.640 0.001 0.000 0.250 1062 D C 0.854 177.078 176.300 -0.126 0.000 1.058 1062 D CA 1.506 55.448 54.000 -0.097 0.000 1.130 1062 D CB -1.641 39.114 40.800 -0.074 0.000 0.913 1062 D HN 0.642 nan 8.370 nan 0.000 0.418 1063 G N -1.266 107.461 108.800 -0.121 0.000 3.288 1063 G HA2 0.277 4.237 3.960 0.001 0.000 0.219 1063 G HA3 0.277 4.237 3.960 0.001 0.000 0.219 1063 G C 0.525 175.350 174.900 -0.125 0.000 0.944 1063 G CA 0.545 45.571 45.100 -0.123 0.000 0.854 1063 G HN 1.041 nan 8.290 nan 0.000 0.632 1074 N N 1.456 120.193 118.700 0.062 0.000 3.105 1074 N HA 0.679 5.419 4.740 0.001 0.000 0.256 1074 N C -0.609 174.955 175.510 0.090 0.000 1.174 1074 N CA -0.394 52.702 53.050 0.076 0.000 1.030 1074 N CB 0.499 39.027 38.487 0.068 0.000 1.305 1074 N HN -0.036 nan 8.380 nan 0.000 0.509 1075 R N 0.205 120.761 120.500 0.093 0.000 2.644 1075 R HA 0.363 4.704 4.340 0.001 0.000 0.257 1075 R C -1.795 174.567 176.300 0.104 0.000 1.082 1075 R CA -0.827 55.332 56.100 0.097 0.000 0.927 1075 R CB 0.711 31.056 30.300 0.076 0.000 1.258 1075 R HN 0.675 nan 8.270 nan 0.000 0.459 1076 H N 1.063 120.147 119.070 0.024 0.000 4.109 1076 H HA 0.239 4.795 4.556 0.001 0.000 0.229 1076 H C -0.839 174.481 175.328 -0.014 0.000 1.151 1076 H CA -0.262 55.789 56.048 0.005 0.000 1.210 1076 H CB 0.304 30.070 29.762 0.007 0.000 3.352 1076 H HN 0.199 nan 8.280 nan 0.000 0.593 1077 R N -0.139 120.407 120.500 0.078 0.000 2.664 1077 R HA 0.324 4.665 4.340 0.001 0.000 0.286 1077 R C -2.189 174.068 176.300 -0.070 0.000 0.967 1077 R CA -2.437 53.656 56.100 -0.012 0.000 0.933 1077 R CB 0.570 30.826 30.300 -0.073 0.000 1.146 1077 R HN 0.086 nan 8.270 nan 0.000 0.468 1078 P HA -0.088 nan 4.420 nan 0.000 0.211 1078 P C 0.303 177.523 177.300 -0.133 0.000 1.179 1078 P CA 1.671 64.711 63.100 -0.100 0.000 0.910 1078 P CB 0.279 31.927 31.700 -0.087 0.000 0.785 1079 G N -3.824 104.826 108.800 -0.249 0.000 2.399 1079 G HA2 0.372 4.333 3.960 0.001 0.000 0.256 1079 G HA3 0.372 4.333 3.960 0.001 0.000 0.256 1079 G C -1.950 172.615 174.900 -0.558 0.000 1.236 1079 G CA -0.732 44.167 45.100 -0.334 0.000 0.914 1079 G HN 0.004 nan 8.290 nan 0.000 0.482 1080 Y N -0.152 120.270 120.300 0.204 0.000 2.545 1080 Y HA 0.659 5.210 4.550 0.002 0.000 0.348 1080 Y C -0.910 175.112 175.900 0.204 0.000 1.002 1080 Y CA -1.049 57.167 58.100 0.194 0.000 1.039 1080 Y CB 2.377 40.942 38.460 0.176 0.000 1.271 1080 Y HN 0.417 nan 8.280 nan 0.000 0.467 1081 D N 2.439 123.045 120.400 0.343 0.000 2.392 1081 D HA 0.352 4.993 4.640 0.001 0.000 0.228 1081 D C -1.326 175.095 176.300 0.201 0.000 1.074 1081 D CA -0.210 53.968 54.000 0.297 0.000 0.838 1081 D CB 0.910 41.934 40.800 0.374 0.000 1.067 1081 D HN 0.585 nan 8.370 nan 0.000 0.511 1082 L N 3.925 125.233 121.223 0.142 0.000 2.335 1082 L HA 0.282 4.623 4.340 0.001 0.000 0.268 1082 L C 0.392 177.201 176.870 -0.101 0.000 1.037 1082 L CA -0.627 54.190 54.840 -0.038 0.000 0.895 1082 L CB 1.134 43.157 42.059 -0.059 0.000 1.266 1082 L HN 0.155 nan 8.230 nan 0.000 0.439 1083 T N 1.743 116.209 114.554 -0.147 0.000 2.851 1083 T HA 0.352 4.702 4.350 0.001 0.000 0.298 1083 T C -0.309 174.152 174.700 -0.398 0.000 0.977 1083 T CA 0.297 62.275 62.100 -0.204 0.000 1.126 1083 T CB 0.405 69.118 68.868 -0.259 0.000 0.916 1083 T HN 0.093 nan 8.240 nan 0.000 0.529 1084 F N 2.227 122.049 119.950 -0.213 0.000 2.359 1084 F HA 0.317 4.845 4.527 0.001 0.000 0.369 1084 F C 0.721 176.425 175.800 -0.160 0.000 1.084 1084 F CA -0.888 56.893 58.000 -0.365 0.000 1.096 1084 F CB 0.821 39.421 39.000 -0.666 0.000 1.335 1084 F HN 0.438 nan 8.300 nan 0.000 0.457 1085 S N 2.185 117.869 115.700 -0.027 0.000 2.545 1085 S HA 0.725 5.195 4.470 0.001 0.000 0.275 1085 S C 0.240 174.930 174.600 0.149 0.000 1.299 1085 S CA -0.845 57.382 58.200 0.045 0.000 1.048 1085 S CB 1.360 64.522 63.200 -0.063 0.000 0.938 1085 S HN 0.650 nan 8.310 nan 0.000 0.496 1086 A N 4.051 126.955 122.820 0.140 0.000 2.279 1086 A HA 0.736 5.057 4.320 0.001 0.000 0.303 1086 A C -2.300 175.243 177.584 -0.068 0.000 1.108 1086 A CA -2.021 50.104 52.037 0.146 0.000 0.830 1086 A CB -0.311 18.732 19.000 0.071 0.000 1.106 1086 A HN 0.592 nan 8.150 nan 0.000 0.493 1087 P HA 0.040 nan 4.420 nan 0.000 0.268 1087 P C 0.075 177.241 177.300 -0.224 0.000 1.208 1087 P CA -0.024 62.890 63.100 -0.310 0.000 0.777 1087 P CB 0.627 31.962 31.700 -0.608 0.000 0.875 1088 K N 1.833 122.117 120.400 -0.192 0.000 2.152 1088 K HA -0.160 4.161 4.320 0.001 0.000 0.206 1088 K C 2.119 178.600 176.600 -0.198 0.000 1.048 1088 K CA 2.152 58.329 56.287 -0.184 0.000 0.933 1088 K CB -0.746 31.671 32.500 -0.139 0.000 0.721 1088 K HN 0.587 nan 8.250 nan 0.000 0.447 1089 S N -0.647 114.946 115.700 -0.178 0.000 2.336 1089 S HA -0.141 4.329 4.470 0.001 0.000 0.214 1089 S C 2.027 176.510 174.600 -0.194 0.000 1.032 1089 S CA 1.476 59.571 58.200 -0.176 0.000 1.001 1089 S CB -0.994 62.144 63.200 -0.103 0.000 0.953 1089 S HN 0.004 nan 8.310 nan 0.000 0.430 1090 V N 2.508 122.323 119.914 -0.166 0.000 2.370 1090 V HA -0.212 3.909 4.120 0.001 0.000 0.252 1090 V C 2.892 178.893 176.094 -0.156 0.000 1.068 1090 V CA 2.183 64.395 62.300 -0.146 0.000 1.061 1090 V CB -1.535 30.234 31.823 -0.089 0.000 0.656 1090 V HN 0.573 nan 8.190 nan 0.000 0.455 1091 S N -0.402 115.187 115.700 -0.186 0.000 2.359 1091 S HA -0.227 4.244 4.470 0.001 0.000 0.224 1091 S C 1.927 176.388 174.600 -0.232 0.000 1.035 1091 S CA 2.149 60.222 58.200 -0.210 0.000 1.018 1091 S CB -0.355 62.694 63.200 -0.251 0.000 0.876 1091 S HN 0.529 nan 8.310 nan 0.000 0.448 1092 M N 0.088 119.524 119.600 -0.274 0.000 2.065 1092 M HA -0.148 4.333 4.480 0.001 0.000 0.259 1092 M C 2.389 178.589 176.300 -0.168 0.000 1.071 1092 M CA 1.523 56.659 55.300 -0.273 0.000 1.109 1092 M CB -0.512 31.915 32.600 -0.289 0.000 1.313 1092 M HN 0.241 nan 8.290 nan 0.000 0.408 1093 M N 0.563 120.066 119.600 -0.162 0.000 2.108 1093 M HA -0.204 4.277 4.480 0.001 0.000 0.257 1093 M C 2.137 178.430 176.300 -0.013 0.000 1.071 1093 M CA 2.232 57.488 55.300 -0.072 0.000 1.093 1093 M CB -0.664 31.856 32.600 -0.133 0.000 1.345 1093 M HN 0.350 nan 8.290 nan 0.000 0.403 1094 A N -0.697 122.097 122.820 -0.044 0.000 1.826 1094 A HA -0.141 4.180 4.320 0.001 0.000 0.214 1094 A C 2.122 179.707 177.584 0.002 0.000 1.212 1094 A CA 1.857 53.889 52.037 -0.008 0.000 0.605 1094 A CB -0.636 18.346 19.000 -0.030 0.000 0.861 1094 A HN 0.503 nan 8.150 nan 0.000 0.447 1095 M N -0.891 118.695 119.600 -0.022 0.000 2.091 1095 M HA -0.114 4.367 4.480 0.001 0.000 0.259 1095 M C 2.104 178.427 176.300 0.038 0.000 1.076 1095 M CA 1.602 56.909 55.300 0.012 0.000 1.111 1095 M CB -0.613 31.995 32.600 0.013 0.000 1.291 1095 M HN 0.321 nan 8.290 nan 0.000 0.417 1096 L N -0.475 120.759 121.223 0.018 0.000 2.109 1096 L HA 0.024 4.364 4.340 0.001 0.000 0.207 1096 L C 2.581 179.495 176.870 0.072 0.000 1.086 1096 L CA 1.508 56.383 54.840 0.058 0.000 0.760 1096 L CB -1.314 40.767 42.059 0.038 0.000 0.910 1096 L HN 0.388 nan 8.230 nan 0.000 0.437 1097 G N -1.537 107.296 108.800 0.056 0.000 2.623 1097 G HA2 0.251 4.211 3.960 0.001 0.000 0.214 1097 G HA3 0.251 4.211 3.960 0.001 0.000 0.214 1097 G C 1.428 176.403 174.900 0.125 0.000 1.138 1097 G CA 0.548 45.718 45.100 0.118 0.000 0.794 1097 G HN 0.537 nan 8.290 nan 0.000 0.535 1098 G N 0.081 108.934 108.800 0.089 0.000 2.184 1098 G HA2 -0.305 3.656 3.960 0.001 0.000 0.264 1098 G HA3 -0.305 3.656 3.960 0.001 0.000 0.264 1098 G C 0.220 175.174 174.900 0.090 0.000 0.975 1098 G CA 0.433 45.583 45.100 0.082 0.000 0.642 1098 G HN 0.622 nan 8.290 nan 0.000 0.536 1099 D N 0.315 120.785 120.400 0.117 0.000 2.374 1099 D HA 0.525 5.166 4.640 0.001 0.000 0.240 1099 D C 1.442 177.801 176.300 0.098 0.000 1.229 1099 D CA -0.287 53.795 54.000 0.138 0.000 0.895 1099 D CB 0.621 41.565 40.800 0.239 0.000 1.046 1099 D HN 0.106 nan 8.370 nan 0.000 0.498 1100 K N 2.154 122.597 120.400 0.073 0.000 2.366 1100 K HA 0.111 4.431 4.320 0.001 0.000 0.198 1100 K C 1.817 178.451 176.600 0.058 0.000 1.044 1100 K CA 0.366 56.684 56.287 0.051 0.000 0.973 1100 K CB 0.145 32.665 32.500 0.032 0.000 0.767 1100 K HN 0.318 nan 8.250 nan 0.000 0.475 1101 R N 0.225 120.770 120.500 0.075 0.000 2.105 1101 R HA -0.083 4.258 4.340 0.001 0.000 0.239 1101 R C 1.930 178.284 176.300 0.090 0.000 1.135 1101 R CA 1.198 57.343 56.100 0.074 0.000 0.967 1101 R CB -0.524 29.827 30.300 0.085 0.000 0.861 1101 R HN 0.145 nan 8.270 nan 0.000 0.442 1102 L N 0.499 121.790 121.223 0.115 0.000 2.013 1102 L HA -0.259 4.082 4.340 0.001 0.000 0.212 1102 L C 2.427 179.356 176.870 0.099 0.000 1.073 1102 L CA 1.604 56.510 54.840 0.110 0.000 0.753 1102 L CB -0.589 41.514 42.059 0.074 0.000 0.890 1102 L HN 0.223 nan 8.230 nan 0.000 0.432 1103 I N 0.004 120.618 120.570 0.074 0.000 2.163 1103 I HA -0.343 3.828 4.170 0.001 0.000 0.243 1103 I C 2.328 178.504 176.117 0.098 0.000 1.085 1103 I CA 1.694 63.042 61.300 0.080 0.000 1.347 1103 I CB -0.485 37.535 38.000 0.033 0.000 1.044 1103 I HN 0.320 nan 8.210 nan 0.000 0.408 1104 D N 1.103 121.539 120.400 0.059 0.000 2.158 1104 D HA -0.216 4.425 4.640 0.001 0.000 0.197 1104 D C 2.088 178.411 176.300 0.037 0.000 0.995 1104 D CA 1.724 55.745 54.000 0.035 0.000 0.846 1104 D CB 0.057 40.868 40.800 0.019 0.000 0.941 1104 D HN 0.347 nan 8.370 nan 0.000 0.456 1105 A N -0.911 121.944 122.820 0.058 0.000 1.929 1105 A HA -0.138 4.183 4.320 0.001 0.000 0.216 1105 A C 2.104 179.721 177.584 0.055 0.000 1.176 1105 A CA 1.839 53.902 52.037 0.044 0.000 0.628 1105 A CB -1.023 18.015 19.000 0.063 0.000 0.816 1105 A HN 0.540 nan 8.150 nan 0.000 0.444 1106 H N 0.896 119.989 119.070 0.037 0.000 2.321 1106 H HA -0.110 4.447 4.556 0.001 0.000 0.300 1106 H C 1.973 177.363 175.328 0.103 0.000 1.087 1106 H CA 2.165 58.269 56.048 0.093 0.000 1.319 1106 H CB -0.146 29.676 29.762 0.100 0.000 1.379 1106 H HN 0.440 nan 8.280 nan 0.000 0.501 1107 N N 0.666 119.322 118.700 -0.073 0.000 2.039 1107 N HA -0.177 4.564 4.740 0.001 0.000 0.193 1107 N C 1.963 177.387 175.510 -0.144 0.000 1.044 1107 N CA 1.535 54.492 53.050 -0.154 0.000 0.847 1107 N CB -0.498 37.962 38.487 -0.045 0.000 1.030 1107 N HN 0.581 nan 8.380 nan 0.000 0.422 1108 Q N 0.642 120.397 119.800 -0.076 0.000 2.197 1108 Q HA -0.176 4.165 4.340 0.001 0.000 0.211 1108 Q C 2.030 178.000 176.000 -0.051 0.000 0.993 1108 Q CA 1.840 57.605 55.803 -0.063 0.000 0.883 1108 Q CB -0.268 28.430 28.738 -0.066 0.000 0.916 1108 Q HN 0.440 nan 8.270 nan 0.000 0.418 1109 A N 0.091 122.866 122.820 -0.075 0.000 1.969 1109 A HA -0.098 4.223 4.320 0.001 0.000 0.218 1109 A C 2.290 179.909 177.584 0.058 0.000 1.169 1109 A CA 1.240 53.258 52.037 -0.033 0.000 0.635 1109 A CB -0.351 18.492 19.000 -0.262 0.000 0.810 1109 A HN 0.208 nan 8.150 nan 0.000 0.445 1110 V N 0.989 120.811 119.914 -0.154 0.000 2.255 1110 V HA -0.219 3.902 4.120 0.001 0.000 0.243 1110 V C 1.991 177.898 176.094 -0.311 0.000 1.038 1110 V CA 1.961 63.944 62.300 -0.527 0.000 1.008 1110 V CB -1.015 30.395 31.823 -0.689 0.000 0.645 1110 V HN 0.565 nan 8.190 nan 0.000 0.449 1111 D N -0.313 119.991 120.400 -0.160 0.000 2.239 1111 D HA -0.236 4.404 4.640 0.001 0.000 0.202 1111 D C 1.915 178.242 176.300 0.045 0.000 0.993 1111 D CA 1.562 55.527 54.000 -0.058 0.000 0.874 1111 D CB -0.176 40.612 40.800 -0.020 0.000 0.922 1111 D HN 0.481 nan 8.370 nan 0.000 0.464 1112 F N 1.723 121.613 119.950 -0.100 0.000 2.118 1112 F HA 0.101 4.628 4.527 0.002 0.000 0.293 1112 F C 2.436 178.236 175.800 -0.000 0.000 1.102 1112 F CA 0.986 58.963 58.000 -0.038 0.000 1.247 1112 F CB -0.431 38.554 39.000 -0.025 0.000 1.017 1112 F HN -0.099 nan 8.300 nan 0.000 0.475 1113 A N -0.708 122.094 122.820 -0.030 0.000 1.968 1113 A HA -0.064 4.256 4.320 0.001 0.000 0.217 1113 A C 2.289 179.822 177.584 -0.084 0.000 1.169 1113 A CA 1.460 53.482 52.037 -0.024 0.000 0.638 1113 A CB -1.296 17.833 19.000 0.215 0.000 0.812 1113 A HN 0.275 nan 8.150 nan 0.000 0.446 1114 V N -0.317 119.518 119.914 -0.131 0.000 2.667 1114 V HA -0.141 3.979 4.120 0.001 0.000 0.252 1114 V C 2.512 178.559 176.094 -0.077 0.000 1.065 1114 V CA 2.159 64.398 62.300 -0.101 0.000 1.083 1114 V CB -0.582 31.179 31.823 -0.104 0.000 0.692 1114 V HN 0.659 nan 8.190 nan 0.000 0.468 1115 R N -0.791 119.662 120.500 -0.078 0.000 2.236 1115 R HA -0.055 4.286 4.340 0.001 0.000 0.208 1115 R C 2.120 178.389 176.300 -0.050 0.000 1.036 1115 R CA 0.960 57.030 56.100 -0.050 0.000 1.001 1115 R CB -0.020 30.256 30.300 -0.040 0.000 0.896 1115 R HN 0.405 nan 8.270 nan 0.000 0.464 1116 Q N -0.694 119.065 119.800 -0.069 0.000 2.302 1116 Q HA 0.038 4.379 4.340 0.001 0.000 0.202 1116 Q C 1.898 177.985 176.000 0.145 0.000 0.936 1116 Q CA 0.897 56.734 55.803 0.058 0.000 0.886 1116 Q CB 0.276 29.100 28.738 0.144 0.000 0.986 1116 Q HN 0.218 nan 8.270 nan 0.000 0.487 1117 V N 0.982 120.804 119.914 -0.152 0.000 2.591 1117 V HA -0.155 3.966 4.120 0.001 0.000 0.249 1117 V C 2.177 178.337 176.094 0.110 0.000 1.053 1117 V CA 1.419 63.553 62.300 -0.277 0.000 1.068 1117 V CB -0.273 31.237 31.823 -0.521 0.000 0.689 1117 V HN 0.377 nan 8.190 nan 0.000 0.462 1118 E N 0.531 120.761 120.200 0.050 0.000 2.265 1118 E HA -0.177 4.174 4.350 0.001 0.000 0.196 1118 E C 2.110 178.745 176.600 0.058 0.000 0.996 1118 E CA 0.999 57.422 56.400 0.038 0.000 0.832 1118 E CB -0.118 29.583 29.700 0.002 0.000 0.756 1118 E HN 0.598 nan 8.360 nan 0.000 0.491 1119 A N 0.379 123.252 122.820 0.089 0.000 2.172 1119 A HA -0.056 4.264 4.320 0.001 0.000 0.216 1119 A C 1.744 179.394 177.584 0.110 0.000 1.154 1119 A CA 0.625 52.712 52.037 0.082 0.000 0.701 1119 A CB -0.179 18.872 19.000 0.084 0.000 0.789 1119 A HN 0.285 nan 8.150 nan 0.000 0.465 1120 L N -0.736 120.604 121.223 0.195 0.000 2.667 1120 L HA 0.277 4.618 4.340 0.001 0.000 0.232 1120 L C 1.110 178.152 176.870 0.285 0.000 1.138 1120 L CA -0.262 54.722 54.840 0.239 0.000 0.921 1120 L CB -0.254 41.985 42.059 0.299 0.000 1.180 1120 L HN 0.318 nan 8.230 nan 0.000 0.487 1121 A N 1.040 123.934 122.820 0.123 0.000 2.540 1121 A HA 0.384 4.705 4.320 0.001 0.000 0.239 1121 A C 0.559 178.128 177.584 -0.024 0.000 1.061 1121 A CA 0.520 52.516 52.037 -0.068 0.000 0.758 1121 A CB 0.064 18.958 19.000 -0.176 0.000 0.991 1121 A HN 0.413 nan 8.150 nan 0.000 0.502 1122 S N 0.694 116.386 115.700 -0.014 0.000 2.615 1122 S HA 0.827 5.298 4.470 0.001 0.000 0.269 1122 S C -0.535 174.055 174.600 -0.016 0.000 1.161 1122 S CA -0.030 58.150 58.200 -0.033 0.000 0.817 1122 S CB 1.679 64.893 63.200 0.024 0.000 1.131 1122 S HN 1.582 nan 8.310 nan 0.000 0.467 1123 T N -0.320 114.212 114.554 -0.036 0.000 2.868 1123 T HA 0.661 5.011 4.350 0.001 0.000 0.306 1123 T C -1.049 173.681 174.700 0.051 0.000 1.224 1123 T CA -0.599 61.517 62.100 0.028 0.000 1.012 1123 T CB 1.758 70.656 68.868 0.050 0.000 1.221 1123 T HN 0.789 nan 8.240 nan 0.000 0.499 1124 R N 0.888 121.432 120.500 0.073 0.000 2.531 1124 R HA 0.703 5.044 4.340 0.001 0.000 0.273 1124 R C -1.079 175.270 176.300 0.082 0.000 1.070 1124 R CA -0.175 55.967 56.100 0.071 0.000 1.112 1124 R CB 1.110 31.450 30.300 0.067 0.000 1.049 1124 R HN 0.441 nan 8.270 nan 0.000 0.508 1125 V N 5.785 125.742 119.914 0.071 0.000 2.766 1125 V HA 0.221 4.342 4.120 0.001 0.000 0.286 1125 V C -1.062 175.060 176.094 0.047 0.000 1.237 1125 V CA -0.624 61.716 62.300 0.066 0.000 0.934 1125 V CB 1.473 33.354 31.823 0.098 0.000 1.068 1125 V HN 0.900 nan 8.190 nan 0.000 0.451 1126 M N 4.984 124.605 119.600 0.035 0.000 3.590 1126 M HA 0.437 4.918 4.480 0.001 0.000 0.214 1126 M C 0.468 176.780 176.300 0.020 0.000 1.306 1126 M CA -0.100 55.217 55.300 0.028 0.000 1.479 1126 M CB 0.068 32.683 32.600 0.025 0.000 1.083 1126 M HN 0.731 nan 8.290 nan 0.000 0.617 1127 T N -1.494 113.072 114.554 0.020 0.000 2.866 1127 T HA 0.025 4.376 4.350 0.001 0.000 0.293 1127 T C 0.500 175.206 174.700 0.011 0.000 1.005 1127 T CA 0.580 62.687 62.100 0.013 0.000 1.162 1127 T CB 0.219 69.095 68.868 0.014 0.000 0.968 1127 T HN 0.789 nan 8.240 nan 0.000 0.530 1128 D N 2.740 123.145 120.400 0.007 0.000 2.429 1128 D HA -0.216 4.425 4.640 0.001 0.000 0.162 1128 D C 0.986 177.292 176.300 0.009 0.000 1.615 1128 D CA 2.362 56.367 54.000 0.007 0.000 1.630 1128 D CB -1.595 39.210 40.800 0.007 0.000 1.347 1128 D HN 1.513 nan 8.370 nan 0.000 0.454 1129 G N 0.797 109.603 108.800 0.011 0.000 2.598 1129 G HA2 0.022 3.983 3.960 0.001 0.000 0.221 1129 G HA3 0.022 3.983 3.960 0.001 0.000 0.221 1129 G C -0.405 174.504 174.900 0.015 0.000 1.019 1129 G CA 0.225 45.333 45.100 0.012 0.000 0.912 1129 G HN 0.464 nan 8.290 nan 0.000 0.574 1130 Q N 0.081 119.891 119.800 0.017 0.000 2.294 1130 Q HA 0.652 4.992 4.340 0.001 0.000 0.264 1130 Q C -0.791 175.223 176.000 0.023 0.000 0.992 1130 Q CA -0.818 54.996 55.803 0.019 0.000 0.747 1130 Q CB 1.845 30.593 28.738 0.016 0.000 1.262 1130 Q HN 0.030 nan 8.270 nan 0.000 0.452 1131 S N 3.380 119.096 115.700 0.026 0.000 2.429 1131 S HA 0.093 4.563 4.470 0.001 0.000 0.292 1131 S C -0.370 174.250 174.600 0.033 0.000 1.183 1131 S CA -0.231 57.988 58.200 0.032 0.000 1.088 1131 S CB -0.118 63.103 63.200 0.034 0.000 1.018 1131 S HN 0.645 nan 8.310 nan 0.000 0.511 1132 E N 1.750 121.972 120.200 0.036 0.000 2.222 1132 E HA 0.433 4.783 4.350 0.001 0.000 0.267 1132 E C -0.878 175.745 176.600 0.039 0.000 0.884 1132 E CA -0.934 55.486 56.400 0.034 0.000 0.764 1132 E CB 0.882 30.600 29.700 0.030 0.000 1.169 1132 E HN 0.234 nan 8.360 nan 0.000 0.413 1133 T N 1.631 116.205 114.554 0.034 0.000 2.926 1133 T HA 0.270 4.621 4.350 0.001 0.000 0.307 1133 T C -0.311 174.396 174.700 0.011 0.000 1.059 1133 T CA -0.242 61.876 62.100 0.030 0.000 1.122 1133 T CB 0.812 69.699 68.868 0.033 0.000 0.972 1133 T HN 0.339 nan 8.240 nan 0.000 0.545 1134 V N 3.587 123.487 119.914 -0.024 0.000 2.668 1134 V HA 0.296 4.417 4.120 0.001 0.000 0.304 1134 V C -0.069 175.915 176.094 -0.184 0.000 1.071 1134 V CA -0.951 61.300 62.300 -0.083 0.000 0.894 1134 V CB 1.892 33.681 31.823 -0.057 0.000 1.008 1134 V HN 0.741 nan 8.190 nan 0.000 0.425 1135 L N 3.940 125.083 121.223 -0.133 0.000 2.525 1135 L HA 0.197 4.537 4.340 0.001 0.000 0.278 1135 L C 1.436 178.168 176.870 -0.229 0.000 1.218 1135 L CA 0.950 55.713 54.840 -0.128 0.000 0.878 1135 L CB 0.920 42.941 42.059 -0.063 0.000 1.127 1135 L HN 0.996 nan 8.230 nan 0.000 0.492 1136 T N -2.919 111.521 114.554 -0.189 0.000 2.966 1136 T HA 0.154 4.505 4.350 0.001 0.000 0.254 1136 T C 1.289 175.916 174.700 -0.122 0.000 0.961 1136 T CA 0.431 62.407 62.100 -0.207 0.000 0.915 1136 T CB 0.535 69.260 68.868 -0.238 0.000 1.186 1136 T HN 0.862 nan 8.240 nan 0.000 0.505 1137 G N 2.650 111.400 108.800 -0.082 0.000 2.200 1137 G HA2 -0.302 3.659 3.960 0.001 0.000 0.267 1137 G HA3 -0.302 3.659 3.960 0.001 0.000 0.267 1137 G C -0.171 174.696 174.900 -0.055 0.000 0.993 1137 G CA 0.615 45.685 45.100 -0.049 0.000 0.701 1137 G HN 1.136 nan 8.290 nan 0.000 0.524 1138 N N -1.147 117.501 118.700 -0.086 0.000 2.238 1138 N HA 0.802 5.542 4.740 0.001 0.000 0.302 1138 N C -0.721 174.741 175.510 -0.081 0.000 1.072 1138 N CA -1.260 51.750 53.050 -0.067 0.000 0.792 1138 N CB 2.134 40.578 38.487 -0.073 0.000 1.425 1138 N HN 0.193 nan 8.380 nan 0.000 0.478 1139 L N 0.673 121.873 121.223 -0.038 0.000 2.424 1139 L HA 0.549 4.890 4.340 0.001 0.000 0.258 1139 L C -1.126 175.780 176.870 0.059 0.000 0.995 1139 L CA -1.335 53.478 54.840 -0.043 0.000 0.821 1139 L CB 2.560 44.541 42.059 -0.130 0.000 1.383 1139 L HN 0.380 nan 8.230 nan 0.000 0.410 1140 V N 2.014 121.989 119.914 0.103 0.000 2.328 1140 V HA 0.486 4.607 4.120 0.001 0.000 0.278 1140 V C 0.088 176.306 176.094 0.207 0.000 1.021 1140 V CA -0.232 62.153 62.300 0.143 0.000 0.838 1140 V CB 1.109 32.998 31.823 0.111 0.000 0.999 1140 V HN 0.668 nan 8.190 nan 0.000 0.447 1141 M N 3.372 123.115 119.600 0.237 0.000 2.654 1141 M HA 0.868 5.349 4.480 0.001 0.000 0.310 1141 M C -0.171 176.325 176.300 0.326 0.000 1.211 1141 M CA -0.563 54.890 55.300 0.255 0.000 0.947 1141 M CB 2.335 35.026 32.600 0.152 0.000 1.647 1141 M HN 0.655 nan 8.290 nan 0.000 0.481 1142 A N 2.569 125.512 122.820 0.206 0.000 2.381 1142 A HA 0.783 5.103 4.320 0.001 0.000 0.299 1142 A C -1.380 176.051 177.584 -0.255 0.000 1.049 1142 A CA -0.698 51.276 52.037 -0.104 0.000 0.715 1142 A CB 0.872 19.927 19.000 0.090 0.000 1.222 1142 A HN 0.831 nan 8.150 nan 0.000 0.428 1143 L N 2.317 123.216 121.223 -0.541 0.000 2.319 1143 L HA 0.629 4.970 4.340 0.001 0.000 0.281 1143 L C -1.335 175.143 176.870 -0.653 0.000 1.005 1143 L CA -0.284 54.319 54.840 -0.395 0.000 0.828 1143 L CB 0.900 42.808 42.059 -0.251 0.000 1.227 1143 L HN 0.608 nan 8.230 nan 0.000 0.415 1144 F N 1.166 120.940 119.950 -0.294 0.000 2.480 1144 F HA 0.433 4.960 4.527 0.001 0.000 0.329 1144 F C 0.258 175.868 175.800 -0.317 0.000 1.091 1144 F CA -0.619 57.187 58.000 -0.324 0.000 0.972 1144 F CB 1.691 40.454 39.000 -0.394 0.000 1.150 1144 F HN 0.405 nan 8.300 nan 0.000 0.467 1145 N N 1.035 119.689 118.700 -0.077 0.000 2.400 1145 N HA 0.426 5.166 4.740 0.001 0.000 0.288 1145 N C -1.367 174.178 175.510 0.058 0.000 1.024 1145 N CA -0.750 52.238 53.050 -0.103 0.000 0.894 1145 N CB 0.982 39.427 38.487 -0.071 0.000 1.173 1145 N HN 0.599 nan 8.380 nan 0.000 0.487 1146 H N -0.973 117.940 119.070 -0.262 0.000 2.797 1146 H HA 0.218 4.775 4.556 0.001 0.000 0.372 1146 H C -0.193 174.926 175.328 -0.348 0.000 1.168 1146 H CA -0.907 54.992 56.048 -0.249 0.000 1.163 1146 H CB 2.087 31.704 29.762 -0.241 0.000 1.778 1146 H HN 0.648 nan 8.280 nan 0.000 0.551 1147 D N -0.223 120.218 120.400 0.068 0.000 2.490 1147 D HA -0.001 4.640 4.640 0.001 0.000 0.244 1147 D C 0.363 176.767 176.300 0.172 0.000 0.979 1147 D CA 0.315 54.367 54.000 0.087 0.000 0.924 1147 D CB -0.253 40.644 40.800 0.163 0.000 1.075 1147 D HN 0.257 nan 8.370 nan 0.000 0.488 1148 T N 0.342 115.058 114.554 0.270 0.000 2.849 1148 T HA 0.485 4.836 4.350 0.001 0.000 0.284 1148 T C 0.623 175.481 174.700 0.264 0.000 1.004 1148 T CA -0.279 61.999 62.100 0.296 0.000 1.021 1148 T CB 1.374 70.433 68.868 0.318 0.000 1.013 1148 T HN 0.344 nan 8.240 nan 0.000 0.527 1149 S N 1.113 116.896 115.700 0.138 0.000 2.667 1149 S HA 0.394 4.864 4.470 0.001 0.000 0.292 1149 S C 1.445 176.069 174.600 0.039 0.000 1.108 1149 S CA -0.933 57.304 58.200 0.061 0.000 0.992 1149 S CB 0.884 64.070 63.200 -0.024 0.000 1.269 1149 S HN 0.810 nan 8.310 nan 0.000 0.528 1150 R N 0.725 121.226 120.500 0.001 0.000 2.066 1150 R HA 0.017 4.357 4.340 0.001 0.000 0.224 1150 R C 0.992 177.289 176.300 -0.005 0.000 1.122 1150 R CA 1.429 57.520 56.100 -0.015 0.000 0.974 1150 R CB -1.306 28.989 30.300 -0.008 0.000 0.871 1150 R HN 0.686 nan 8.270 nan 0.000 0.435 1151 D N 0.651 121.057 120.400 0.009 0.000 2.392 1151 D HA -0.140 4.501 4.640 0.001 0.000 0.228 1151 D C -0.107 176.236 176.300 0.071 0.000 1.003 1151 D CA 0.306 54.325 54.000 0.030 0.000 0.917 1151 D CB -0.138 40.676 40.800 0.023 0.000 0.890 1151 D HN 0.248 nan 8.370 nan 0.000 0.532 1152 Q N -0.464 119.389 119.800 0.088 0.000 2.477 1152 Q HA -0.106 4.234 4.340 0.001 0.000 0.279 1152 Q C -0.749 175.461 176.000 0.350 0.000 1.144 1152 Q CA 0.664 56.593 55.803 0.210 0.000 0.898 1152 Q CB -1.752 27.100 28.738 0.189 0.000 1.244 1152 Q HN 0.550 nan 8.270 nan 0.000 0.485 1153 E N -0.217 120.020 120.200 0.063 0.000 2.264 1153 E HA 0.565 4.916 4.350 0.001 0.000 0.260 1153 E C -2.403 173.746 176.600 -0.751 0.000 0.961 1153 E CA -2.152 54.004 56.400 -0.408 0.000 0.834 1153 E CB 1.003 30.510 29.700 -0.321 0.000 1.230 1153 E HN -0.155 nan 8.360 nan 0.000 0.412 1154 P HA 0.146 nan 4.420 nan 0.000 0.280 1154 P C -0.817 176.171 177.300 -0.520 0.000 1.300 1154 P CA 0.258 62.697 63.100 -1.103 0.000 0.785 1154 P CB 0.242 31.160 31.700 -1.302 0.000 0.874 1155 Q N 3.656 123.313 119.800 -0.238 0.000 3.244 1155 Q HA 0.236 4.576 4.340 0.001 0.000 0.249 1155 Q C -0.830 175.181 176.000 0.019 0.000 0.951 1155 Q CA -0.935 54.806 55.803 -0.103 0.000 0.740 1155 Q CB 0.485 29.197 28.738 -0.043 0.000 1.334 1155 Q HN 0.282 nan 8.270 nan 0.000 0.448 1156 L N 5.217 126.369 121.223 -0.118 0.000 2.700 1156 L HA 0.068 4.409 4.340 0.001 0.000 0.272 1156 L C -1.002 175.718 176.870 -0.251 0.000 1.176 1156 L CA 1.146 55.855 54.840 -0.218 0.000 0.961 1156 L CB -0.197 41.676 42.059 -0.310 0.000 1.249 1156 L HN 0.493 nan 8.230 nan 0.000 0.487 1157 H N 1.664 120.607 119.070 -0.211 0.000 3.016 1157 H HA 0.596 5.153 4.556 0.001 0.000 0.362 1157 H C -1.200 174.117 175.328 -0.018 0.000 1.233 1157 H CA -0.874 55.104 56.048 -0.118 0.000 1.124 1157 H CB 1.245 30.943 29.762 -0.107 0.000 1.850 1157 H HN 0.480 nan 8.280 nan 0.000 0.549 1158 T N 1.859 116.543 114.554 0.217 0.000 2.829 1158 T HA 0.197 4.548 4.350 0.001 0.000 0.280 1158 T C -0.552 174.171 174.700 0.039 0.000 0.999 1158 T CA -0.609 61.546 62.100 0.092 0.000 0.983 1158 T CB 0.708 69.664 68.868 0.147 0.000 0.968 1158 T HN 0.469 nan 8.240 nan 0.000 0.446 1159 H N 2.197 121.264 119.070 -0.005 0.000 2.787 1159 H HA 0.464 5.020 4.556 0.001 0.000 0.275 1159 H C -0.033 175.281 175.328 -0.023 0.000 1.183 1159 H CA -0.442 55.585 56.048 -0.035 0.000 1.290 1159 H CB 0.534 30.137 29.762 -0.264 0.000 1.438 1159 H HN 0.700 nan 8.280 nan 0.000 0.487 1160 A N 5.026 127.956 122.820 0.184 0.000 2.415 1160 A HA 0.298 4.618 4.320 0.001 0.000 0.309 1160 A C 0.246 177.938 177.584 0.180 0.000 1.356 1160 A CA -0.564 51.569 52.037 0.161 0.000 0.998 1160 A CB -0.180 18.959 19.000 0.231 0.000 1.145 1160 A HN 0.411 nan 8.150 nan 0.000 0.545 1161 V N 4.458 124.480 119.914 0.181 0.000 2.389 1161 V HA 0.150 4.271 4.120 0.001 0.000 0.264 1161 V C 0.190 176.473 176.094 0.315 0.000 1.049 1161 V CA -0.376 62.087 62.300 0.272 0.000 0.932 1161 V CB 0.882 32.936 31.823 0.387 0.000 1.011 1161 V HN 0.532 nan 8.190 nan 0.000 0.475 1162 V N 5.212 125.312 119.914 0.309 0.000 2.385 1162 V HA 0.536 4.657 4.120 0.001 0.000 0.269 1162 V C 0.871 177.120 176.094 0.258 0.000 1.043 1162 V CA -0.433 62.041 62.300 0.289 0.000 0.906 1162 V CB 1.122 33.164 31.823 0.366 0.000 0.995 1162 V HN 0.964 nan 8.190 nan 0.000 0.467 1163 A N 3.964 126.904 122.820 0.200 0.000 2.445 1163 A HA 0.226 4.546 4.320 0.001 0.000 0.242 1163 A C 0.744 178.389 177.584 0.100 0.000 1.075 1163 A CA -0.176 51.936 52.037 0.125 0.000 0.777 1163 A CB -0.171 18.899 19.000 0.117 0.000 1.013 1163 A HN 0.892 nan 8.150 nan 0.000 0.493 1164 N N 0.672 119.399 118.700 0.045 0.000 3.254 1164 N HA 0.302 5.042 4.740 0.001 0.000 0.308 1164 N C -0.650 174.911 175.510 0.084 0.000 1.281 1164 N CA 0.492 53.582 53.050 0.067 0.000 1.212 1164 N CB -0.512 37.970 38.487 -0.009 0.000 1.478 1164 N HN 0.769 nan 8.380 nan 0.000 0.548 1165 V N -2.163 117.817 119.914 0.108 0.000 3.147 1165 V HA 0.804 4.925 4.120 0.001 0.000 0.299 1165 V C -0.539 175.679 176.094 0.208 0.000 1.302 1165 V CA -0.822 61.585 62.300 0.178 0.000 1.015 1165 V CB 1.473 33.414 31.823 0.197 0.000 1.086 1165 V HN 0.137 nan 8.190 nan 0.000 0.437 1166 T N 1.470 116.168 114.554 0.241 0.000 3.047 1166 T HA 0.386 4.736 4.350 0.001 0.000 0.340 1166 T C -1.535 173.044 174.700 -0.201 0.000 1.421 1166 T CA -0.296 61.838 62.100 0.057 0.000 1.090 1166 T CB 2.100 70.929 68.868 -0.065 0.000 1.292 1166 T HN 1.229 nan 8.240 nan 0.000 0.480 1167 Q N 2.837 122.202 119.800 -0.726 0.000 2.256 1167 Q HA 0.353 4.694 4.340 0.001 0.000 0.254 1167 Q C -1.063 174.679 176.000 -0.429 0.000 0.916 1167 Q CA -0.520 54.631 55.803 -1.087 0.000 0.932 1167 Q CB 0.612 28.213 28.738 -1.894 0.000 1.207 1167 Q HN 0.789 nan 8.270 nan 0.000 0.426 1168 H N 5.517 124.347 119.070 -0.400 0.000 2.823 1168 H HA 0.193 4.750 4.556 0.001 0.000 0.332 1168 H C -0.385 174.832 175.328 -0.185 0.000 0.980 1168 H CA -0.615 55.295 56.048 -0.229 0.000 1.286 1168 H CB 0.673 30.350 29.762 -0.141 0.000 1.541 1168 H HN 0.909 nan 8.280 nan 0.000 0.521 1169 N N 3.466 122.127 118.700 -0.065 0.000 2.713 1169 N HA -0.231 4.510 4.740 0.001 0.000 0.251 1169 N C 1.074 176.487 175.510 -0.162 0.000 1.117 1169 N CA 1.605 54.549 53.050 -0.177 0.000 0.770 1169 N CB -1.263 37.003 38.487 -0.367 0.000 1.137 1169 N HN 1.042 nan 8.380 nan 0.000 0.566 1170 G N -0.296 108.392 108.800 -0.186 0.000 2.493 1170 G HA2 -0.318 3.643 3.960 0.001 0.000 0.206 1170 G HA3 -0.318 3.643 3.960 0.001 0.000 0.206 1170 G C -0.152 174.616 174.900 -0.219 0.000 1.109 1170 G CA 0.490 45.483 45.100 -0.177 0.000 0.689 1170 G HN 0.666 nan 8.290 nan 0.000 0.516 1171 E N 0.464 120.563 120.200 -0.169 0.000 2.415 1171 E HA 0.335 4.686 4.350 0.001 0.000 0.262 1171 E C -0.397 176.102 176.600 -0.168 0.000 1.038 1171 E CA -0.382 55.964 56.400 -0.091 0.000 0.921 1171 E CB 0.108 29.770 29.700 -0.063 0.000 0.950 1171 E HN 0.355 nan 8.360 nan 0.000 0.438 1172 W N 5.169 126.467 121.300 -0.003 0.000 1.705 1172 W HA 0.232 4.893 4.660 0.002 0.000 0.361 1172 W C 0.088 176.610 176.519 0.006 0.000 0.690 1172 W CA -0.559 56.786 57.345 0.001 0.000 1.989 1172 W CB 0.175 29.627 29.460 -0.013 0.000 1.903 1172 W HN 0.330 nan 8.180 nan 0.000 0.364 1173 K N 0.020 120.491 120.400 0.118 0.000 2.159 1173 K HA 0.217 4.537 4.320 0.001 0.000 0.242 1173 K C 1.136 177.814 176.600 0.130 0.000 1.043 1173 K CA 0.036 56.388 56.287 0.108 0.000 0.856 1173 K CB 0.174 32.724 32.500 0.084 0.000 1.072 1173 K HN 0.088 nan 8.250 nan 0.000 0.514 1174 T N -1.981 112.634 114.554 0.102 0.000 2.852 1174 T HA 0.372 4.722 4.350 0.001 0.000 0.281 1174 T C 0.464 175.222 174.700 0.097 0.000 0.993 1174 T CA -0.943 61.219 62.100 0.104 0.000 0.933 1174 T CB 0.420 69.337 68.868 0.083 0.000 1.187 1174 T HN 0.287 nan 8.240 nan 0.000 0.559 1175 L N 1.452 122.746 121.223 0.117 0.000 2.436 1175 L HA 0.347 4.688 4.340 0.001 0.000 0.265 1175 L C 1.129 178.099 176.870 0.167 0.000 1.168 1175 L CA -0.643 54.272 54.840 0.125 0.000 0.815 1175 L CB 1.304 43.468 42.059 0.174 0.000 1.109 1175 L HN 0.832 nan 8.230 nan 0.000 0.462 1176 S N 1.254 117.047 115.700 0.156 0.000 2.562 1176 S HA 0.136 4.606 4.470 0.001 0.000 0.281 1176 S C -0.079 174.628 174.600 0.177 0.000 1.333 1176 S CA -0.306 57.980 58.200 0.144 0.000 1.052 1176 S CB 0.530 63.798 63.200 0.114 0.000 0.884 1176 S HN 0.570 nan 8.310 nan 0.000 0.506 1177 S N 2.963 118.749 115.700 0.143 0.000 2.571 1177 S HA 0.310 4.780 4.470 0.001 0.000 0.238 1177 S C -1.741 172.919 174.600 0.100 0.000 1.153 1177 S CA -0.770 57.516 58.200 0.144 0.000 1.141 1177 S CB 0.568 63.876 63.200 0.180 0.000 1.133 1177 S HN 0.818 nan 8.310 nan 0.000 0.464 1178 D N 3.367 123.815 120.400 0.079 0.000 2.420 1178 D HA 0.382 5.022 4.640 0.001 0.000 0.255 1178 D C 0.804 177.130 176.300 0.043 0.000 1.185 1178 D CA -0.523 53.511 54.000 0.057 0.000 0.904 1178 D CB 0.868 41.696 40.800 0.047 0.000 1.102 1178 D HN 0.449 nan 8.370 nan 0.000 0.534 1179 K N 1.481 121.905 120.400 0.040 0.000 2.366 1179 K HA 0.048 4.369 4.320 0.001 0.000 0.198 1179 K C 0.760 177.366 176.600 0.010 0.000 1.044 1179 K CA 0.509 56.808 56.287 0.020 0.000 0.973 1179 K CB 0.203 32.714 32.500 0.019 0.000 0.767 1179 K HN 0.386 nan 8.250 nan 0.000 0.475 1180 V N -1.189 118.734 119.914 0.016 0.000 2.258 1180 V HA 0.592 4.713 4.120 0.001 0.000 0.258 1180 V C 0.633 176.734 176.094 0.011 0.000 1.121 1180 V CA -0.023 62.284 62.300 0.011 0.000 0.942 1180 V CB -0.037 31.794 31.823 0.014 0.000 1.170 1180 V HN 0.456 nan 8.190 nan 0.000 0.487 1181 G N 3.125 111.928 108.800 0.006 0.000 2.255 1181 G HA2 -0.209 3.751 3.960 0.001 0.000 0.196 1181 G HA3 -0.209 3.751 3.960 0.001 0.000 0.196 1181 G C 0.288 175.192 174.900 0.007 0.000 0.998 1181 G CA -0.279 44.825 45.100 0.007 0.000 0.656 1181 G HN 0.993 nan 8.290 nan 0.000 0.490 1182 K N 0.164 120.570 120.400 0.009 0.000 3.451 1182 K HA -0.231 4.090 4.320 0.001 0.000 0.273 1182 K C 0.949 177.559 176.600 0.016 0.000 0.944 1182 K CA 1.137 57.431 56.287 0.012 0.000 0.734 1182 K CB -2.194 30.307 32.500 0.003 0.000 1.437 1182 K HN 1.040 nan 8.250 nan 0.000 0.454 1183 T N -2.786 111.783 114.554 0.025 0.000 3.129 1183 T HA 0.265 4.616 4.350 0.001 0.000 0.267 1183 T C 0.826 175.552 174.700 0.043 0.000 1.018 1183 T CA -0.023 62.094 62.100 0.028 0.000 0.903 1183 T CB 0.965 69.849 68.868 0.026 0.000 1.067 1183 T HN 0.388 nan 8.240 nan 0.000 0.549 1184 G N 0.160 108.990 108.800 0.051 0.000 2.434 1184 G HA2 0.491 4.452 3.960 0.001 0.000 0.330 1184 G HA3 0.491 4.452 3.960 0.001 0.000 0.330 1184 G C 0.198 175.146 174.900 0.079 0.000 1.155 1184 G CA -1.004 44.146 45.100 0.084 0.000 0.917 1184 G HN 0.051 nan 8.290 nan 0.000 0.493 1185 F N 2.259 122.205 119.950 -0.006 0.000 2.037 1185 F HA -0.275 4.253 4.527 0.001 0.000 0.296 1185 F C 2.231 177.962 175.800 -0.114 0.000 1.132 1185 F CA 2.424 60.398 58.000 -0.042 0.000 1.211 1185 F CB -0.223 38.754 39.000 -0.039 0.000 0.951 1185 F HN 0.313 nan 8.300 nan 0.000 0.503 1186 I N 0.777 121.050 120.570 -0.496 0.000 2.361 1186 I HA -0.227 3.944 4.170 0.001 0.000 0.251 1186 I C 2.032 177.961 176.117 -0.315 0.000 1.133 1186 I CA 1.676 62.511 61.300 -0.775 0.000 1.413 1186 I CB -0.827 36.677 38.000 -0.827 0.000 1.073 1186 I HN 0.303 nan 8.210 nan 0.000 0.424 1187 E N 0.442 120.598 120.200 -0.074 0.000 2.051 1187 E HA -0.171 4.180 4.350 0.001 0.000 0.192 1187 E C 1.994 178.607 176.600 0.021 0.000 0.991 1187 E CA 1.305 57.750 56.400 0.075 0.000 0.799 1187 E CB -0.369 29.354 29.700 0.039 0.000 0.748 1187 E HN 0.434 nan 8.360 nan 0.000 0.449 1188 N N 0.049 118.704 118.700 -0.076 0.000 2.520 1188 N HA -0.084 4.656 4.740 0.001 0.000 0.185 1188 N C 1.409 176.862 175.510 -0.094 0.000 1.068 1188 N CA 0.436 53.447 53.050 -0.065 0.000 0.911 1188 N CB 0.298 38.765 38.487 -0.034 0.000 0.961 1188 N HN 0.031 nan 8.380 nan 0.000 0.446 1189 V N -0.029 119.727 119.914 -0.263 0.000 2.346 1189 V HA -0.164 3.957 4.120 0.001 0.000 0.244 1189 V C 1.558 177.567 176.094 -0.141 0.000 1.037 1189 V CA 1.106 63.267 62.300 -0.231 0.000 1.029 1189 V CB -0.719 30.704 31.823 -0.668 0.000 0.663 1189 V HN 0.196 nan 8.190 nan 0.000 0.454 1190 Y N 0.885 121.103 120.300 -0.136 0.000 2.151 1190 Y HA -0.292 4.259 4.550 0.000 0.000 0.284 1190 Y C 2.574 178.428 175.900 -0.076 0.000 1.166 1190 Y CA 1.570 59.615 58.100 -0.092 0.000 1.163 1190 Y CB -0.680 37.724 38.460 -0.092 0.000 0.974 1190 Y HN 0.224 nan 8.280 nan 0.000 0.511 1191 A N 0.190 123.055 122.820 0.074 0.000 1.948 1191 A HA -0.199 4.121 4.320 0.001 0.000 0.220 1191 A C 1.404 178.952 177.584 -0.060 0.000 1.177 1191 A CA 1.983 54.021 52.037 0.002 0.000 0.636 1191 A CB -0.425 18.564 19.000 -0.020 0.000 0.815 1191 A HN 0.492 nan 8.150 nan 0.000 0.449 1192 N N -0.996 117.640 118.700 -0.107 0.000 2.480 1192 N HA 0.074 4.814 4.740 0.001 0.000 0.281 1192 N C 0.963 176.378 175.510 -0.160 0.000 1.381 1192 N CA -0.018 52.875 53.050 -0.262 0.000 0.903 1192 N CB 0.617 38.748 38.487 -0.594 0.000 1.274 1192 N HN 0.681 nan 8.380 nan 0.000 0.505 1193 Q N 0.862 120.645 119.800 -0.028 0.000 1.942 1193 Q HA -0.092 4.248 4.340 0.001 0.000 0.203 1193 Q C 1.344 177.328 176.000 -0.027 0.000 0.987 1193 Q CA 1.534 57.343 55.803 0.010 0.000 0.844 1193 Q CB 0.078 28.803 28.738 -0.021 0.000 0.911 1193 Q HN 0.171 nan 8.270 nan 0.000 0.423 1194 I N 1.387 121.894 120.570 -0.105 0.000 2.300 1194 I HA -0.303 3.867 4.170 0.001 0.000 0.252 1194 I C 2.304 178.342 176.117 -0.132 0.000 1.119 1194 I CA 1.622 62.802 61.300 -0.201 0.000 1.384 1194 I CB -0.735 37.023 38.000 -0.404 0.000 1.062 1194 I HN 0.297 nan 8.210 nan 0.000 0.426 1195 A N -0.366 122.389 122.820 -0.108 0.000 1.874 1195 A HA -0.072 4.248 4.320 0.001 0.000 0.214 1195 A C 2.279 179.869 177.584 0.009 0.000 1.189 1195 A CA 0.922 52.907 52.037 -0.087 0.000 0.615 1195 A CB -1.009 17.869 19.000 -0.203 0.000 0.830 1195 A HN 0.324 nan 8.150 nan 0.000 0.443 1196 F N 0.406 120.358 119.950 0.004 0.000 2.025 1196 F HA -0.211 4.318 4.527 0.002 0.000 0.297 1196 F C 2.769 178.660 175.800 0.151 0.000 1.132 1196 F CA 1.128 59.161 58.000 0.054 0.000 1.191 1196 F CB -0.601 38.402 39.000 0.005 0.000 0.963 1196 F HN 0.343 nan 8.300 nan 0.000 0.481 1197 G N -0.495 108.490 108.800 0.309 0.000 2.469 1197 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 1197 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 1197 G C 1.736 176.860 174.900 0.373 0.000 1.136 1197 G CA 0.601 45.877 45.100 0.294 0.000 0.759 1197 G HN 0.115 nan 8.290 nan 0.000 0.562 1198 R N 0.199 120.844 120.500 0.242 0.000 2.091 1198 R HA 0.007 4.347 4.340 0.001 0.000 0.238 1198 R C 2.538 178.999 176.300 0.267 0.000 1.136 1198 R CA 1.435 57.673 56.100 0.230 0.000 0.959 1198 R CB -0.698 29.691 30.300 0.149 0.000 0.856 1198 R HN 0.472 nan 8.270 nan 0.000 0.437 1199 L N 0.394 121.779 121.223 0.270 0.000 2.131 1199 L HA -0.209 4.132 4.340 0.001 0.000 0.210 1199 L C 2.392 179.464 176.870 0.336 0.000 1.092 1199 L CA 1.563 56.563 54.840 0.267 0.000 0.759 1199 L CB -0.456 41.742 42.059 0.232 0.000 0.903 1199 L HN 0.235 nan 8.230 nan 0.000 0.435 1200 Y N 0.280 120.751 120.300 0.284 0.000 2.163 1200 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 1200 Y C 2.647 178.706 175.900 0.264 0.000 1.136 1200 Y CA 1.603 59.863 58.100 0.266 0.000 1.147 1200 Y CB -0.267 38.406 38.460 0.355 0.000 0.987 1200 Y HN 0.012 nan 8.280 nan 0.000 0.509 1201 R N 0.082 120.678 120.500 0.160 0.000 2.083 1201 R HA -0.210 4.130 4.340 0.001 0.000 0.237 1201 R C 2.265 178.714 176.300 0.248 0.000 1.137 1201 R CA 1.847 58.043 56.100 0.159 0.000 0.951 1201 R CB -0.344 30.178 30.300 0.370 0.000 0.851 1201 R HN 0.363 nan 8.270 nan 0.000 0.434 1202 E N 0.799 121.127 120.200 0.213 0.000 2.033 1202 E HA -0.260 4.091 4.350 0.001 0.000 0.199 1202 E C 1.755 178.388 176.600 0.056 0.000 1.011 1202 E CA 1.819 58.298 56.400 0.132 0.000 0.815 1202 E CB -0.069 29.712 29.700 0.135 0.000 0.755 1202 E HN -0.037 nan 8.360 nan 0.000 0.451 1203 K N 0.127 120.569 120.400 0.070 0.000 2.059 1203 K HA -0.193 4.128 4.320 0.001 0.000 0.212 1203 K C 1.999 178.553 176.600 -0.076 0.000 1.050 1203 K CA 1.579 57.855 56.287 -0.019 0.000 0.927 1203 K CB -0.907 31.621 32.500 0.046 0.000 0.714 1203 K HN 0.241 nan 8.250 nan 0.000 0.447 1204 L N 1.353 122.520 121.223 -0.093 0.000 1.943 1204 L HA -0.170 4.171 4.340 0.001 0.000 0.215 1204 L C 2.228 179.145 176.870 0.079 0.000 1.074 1204 L CA 2.700 57.524 54.840 -0.026 0.000 0.759 1204 L CB -1.302 40.701 42.059 -0.093 0.000 0.888 1204 L HN 0.402 nan 8.230 nan 0.000 0.433 1205 K N -0.044 120.440 120.400 0.140 0.000 2.090 1205 K HA -0.304 4.017 4.320 0.001 0.000 0.218 1205 K C 1.746 178.193 176.600 -0.254 0.000 1.055 1205 K CA 2.536 58.598 56.287 -0.376 0.000 0.941 1205 K CB -0.529 31.612 32.500 -0.599 0.000 0.722 1205 K HN 0.648 nan 8.250 nan 0.000 0.458 1206 E N 0.260 120.370 120.200 -0.149 0.000 2.026 1206 E HA -0.303 4.048 4.350 0.001 0.000 0.206 1206 E C 2.348 178.898 176.600 -0.085 0.000 1.028 1206 E CA 2.160 58.488 56.400 -0.120 0.000 0.845 1206 E CB -0.327 29.310 29.700 -0.105 0.000 0.772 1206 E HN 0.533 nan 8.360 nan 0.000 0.462 1207 Q N 0.561 120.328 119.800 -0.056 0.000 2.045 1207 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 1207 Q C 2.494 178.516 176.000 0.037 0.000 0.991 1207 Q CA 1.839 57.631 55.803 -0.018 0.000 0.851 1207 Q CB -0.409 28.323 28.738 -0.009 0.000 0.911 1207 Q HN 0.135 nan 8.270 nan 0.000 0.418 1208 V N 1.572 121.537 119.914 0.085 0.000 2.278 1208 V HA -0.318 3.803 4.120 0.001 0.000 0.251 1208 V C 2.078 178.268 176.094 0.160 0.000 1.062 1208 V CA 2.263 64.684 62.300 0.201 0.000 1.038 1208 V CB -0.650 31.320 31.823 0.246 0.000 0.646 1208 V HN 0.384 nan 8.190 nan 0.000 0.447 1209 E N 0.101 120.308 120.200 0.011 0.000 2.077 1209 E HA -0.182 4.169 4.350 0.001 0.000 0.193 1209 E C 2.246 178.820 176.600 -0.042 0.000 0.989 1209 E CA 1.260 57.641 56.400 -0.032 0.000 0.800 1209 E CB -0.344 29.289 29.700 -0.110 0.000 0.746 1209 E HN 0.610 nan 8.360 nan 0.000 0.452 1210 A N 0.722 123.516 122.820 -0.043 0.000 2.172 1210 A HA -0.084 4.237 4.320 0.001 0.000 0.216 1210 A C 1.950 179.497 177.584 -0.061 0.000 1.154 1210 A CA 0.782 52.787 52.037 -0.053 0.000 0.701 1210 A CB -0.272 18.698 19.000 -0.049 0.000 0.789 1210 A HN 0.143 nan 8.150 nan 0.000 0.465 1211 L N -2.435 118.754 121.223 -0.056 0.000 2.585 1211 L HA 0.257 4.597 4.340 0.001 0.000 0.226 1211 L C 1.773 178.487 176.870 -0.260 0.000 1.113 1211 L CA 0.665 55.439 54.840 -0.110 0.000 0.876 1211 L CB 0.242 42.282 42.059 -0.032 0.000 1.072 1211 L HN 0.554 nan 8.230 nan 0.000 0.468 1212 G N -1.658 106.995 108.800 -0.245 0.000 2.617 1212 G HA2 -0.228 3.733 3.960 0.001 0.000 0.197 1212 G HA3 -0.228 3.733 3.960 0.001 0.000 0.197 1212 G C 0.072 174.794 174.900 -0.297 0.000 1.017 1212 G CA -0.621 44.290 45.100 -0.315 0.000 0.713 1212 G HN 0.124 nan 8.290 nan 0.000 0.481 1213 Y N 2.678 122.928 120.300 -0.084 0.000 2.652 1213 Y HA 0.412 4.963 4.550 0.001 0.000 0.344 1213 Y C 1.251 177.135 175.900 -0.028 0.000 1.254 1213 Y CA 0.420 58.483 58.100 -0.061 0.000 1.480 1213 Y CB 0.391 38.886 38.460 0.058 0.000 1.345 1213 Y HN 0.308 nan 8.280 nan 0.000 0.617 1214 E N 0.279 120.597 120.200 0.197 0.000 2.254 1214 E HA 0.550 4.901 4.350 0.001 0.000 0.258 1214 E C -0.860 175.817 176.600 0.129 0.000 1.033 1214 E CA -1.045 55.419 56.400 0.106 0.000 0.893 1214 E CB 1.571 31.330 29.700 0.099 0.000 1.204 1214 E HN 0.600 nan 8.360 nan 0.000 0.425 1215 T N -2.032 112.543 114.554 0.035 0.000 2.909 1215 T HA 0.494 4.845 4.350 0.001 0.000 0.299 1215 T C -0.750 173.996 174.700 0.077 0.000 1.073 1215 T CA -0.978 61.145 62.100 0.038 0.000 0.999 1215 T CB 1.973 70.634 68.868 -0.344 0.000 1.098 1215 T HN 0.468 nan 8.240 nan 0.000 0.477 1216 E N 1.489 121.797 120.200 0.179 0.000 2.234 1216 E HA 0.522 4.872 4.350 0.001 0.000 0.266 1216 E C -1.089 175.630 176.600 0.198 0.000 0.877 1216 E CA -0.957 55.532 56.400 0.147 0.000 0.758 1216 E CB 2.117 31.902 29.700 0.142 0.000 1.170 1216 E HN 0.588 nan 8.360 nan 0.000 0.415 1217 V N 4.578 124.577 119.914 0.143 0.000 2.439 1217 V HA 0.086 4.207 4.120 0.001 0.000 0.271 1217 V C 0.444 176.616 176.094 0.130 0.000 1.040 1217 V CA -0.179 62.218 62.300 0.161 0.000 1.002 1217 V CB 0.647 32.532 31.823 0.103 0.000 1.000 1217 V HN 0.524 nan 8.190 nan 0.000 0.477 1218 V N 2.500 122.499 119.914 0.142 0.000 2.572 1218 V HA 0.967 5.087 4.120 0.001 0.000 0.274 1218 V C 0.322 176.458 176.094 0.070 0.000 1.075 1218 V CA 0.391 62.745 62.300 0.090 0.000 1.237 1218 V CB -0.119 31.752 31.823 0.079 0.000 1.517 1218 V HN 1.136 nan 8.190 nan 0.000 0.616 1219 G N 1.944 110.783 108.800 0.065 0.000 2.398 1219 G HA2 0.301 4.262 3.960 0.001 0.000 0.251 1219 G HA3 0.301 4.262 3.960 0.001 0.000 0.251 1219 G C -1.205 173.713 174.900 0.030 0.000 1.277 1219 G CA -0.353 44.774 45.100 0.046 0.000 0.927 1219 G HN 0.806 nan 8.290 nan 0.000 0.477 1220 K N -1.164 119.241 120.400 0.007 0.000 2.238 1220 K HA 0.739 5.060 4.320 0.001 0.000 0.239 1220 K C 0.263 176.856 176.600 -0.011 0.000 0.987 1220 K CA -0.578 55.651 56.287 -0.097 0.000 0.857 1220 K CB 1.331 33.684 32.500 -0.244 0.000 1.154 1220 K HN 0.701 nan 8.250 nan 0.000 0.439 1221 H N -0.550 118.558 119.070 0.064 0.000 3.047 1221 H HA -0.160 4.397 4.556 0.001 0.000 0.263 1221 H C 0.540 175.937 175.328 0.115 0.000 1.168 1221 H CA 1.245 57.339 56.048 0.077 0.000 1.152 1221 H CB -1.782 28.020 29.762 0.067 0.000 1.278 1221 H HN 1.273 nan 8.280 nan 0.000 0.339 1222 G N 0.526 109.442 108.800 0.192 0.000 2.368 1222 G HA2 -0.291 3.670 3.960 0.001 0.000 0.290 1222 G HA3 -0.291 3.670 3.960 0.001 0.000 0.290 1222 G C 0.227 175.322 174.900 0.324 0.000 1.098 1222 G CA 0.441 45.685 45.100 0.240 0.000 1.073 1222 G HN 0.385 nan 8.290 nan 0.000 0.511 1223 M N 0.469 120.206 119.600 0.228 0.000 2.233 1223 M HA 0.644 5.124 4.480 0.001 0.000 0.355 1223 M C 0.493 176.916 176.300 0.205 0.000 1.191 1223 M CA -0.276 55.104 55.300 0.133 0.000 1.101 1223 M CB 1.065 33.706 32.600 0.069 0.000 1.592 1223 M HN 0.592 nan 8.290 nan 0.000 0.461 1224 W N 1.346 122.681 121.300 0.059 0.000 3.213 1224 W HA 0.651 5.312 4.660 0.001 0.000 0.318 1224 W C -1.421 175.122 176.519 0.040 0.000 1.248 1224 W CA -0.784 56.589 57.345 0.047 0.000 1.187 1224 W CB 1.066 30.554 29.460 0.047 0.000 1.403 1224 W HN 0.464 nan 8.180 nan 0.000 0.556 1225 E N 1.731 122.090 120.200 0.264 0.000 2.378 1225 E HA 0.487 4.838 4.350 0.001 0.000 0.265 1225 E C -0.694 176.105 176.600 0.332 0.000 0.932 1225 E CA -1.476 55.010 56.400 0.142 0.000 0.795 1225 E CB 2.509 32.234 29.700 0.041 0.000 1.296 1225 E HN 0.447 nan 8.360 nan 0.000 0.438 1226 M N 2.102 121.850 119.600 0.246 0.000 2.105 1226 M HA 0.255 4.736 4.480 0.001 0.000 0.350 1226 M C -2.274 174.169 176.300 0.240 0.000 1.308 1226 M CA -1.664 53.818 55.300 0.303 0.000 1.108 1226 M CB 0.504 33.284 32.600 0.300 0.000 1.622 1226 M HN -0.116 nan 8.290 nan 0.000 0.468 1227 P HA -0.125 nan 4.420 nan 0.000 0.257 1227 P C 0.855 178.285 177.300 0.216 0.000 1.144 1227 P CA 1.424 64.652 63.100 0.214 0.000 0.761 1227 P CB 0.267 32.096 31.700 0.215 0.000 0.734 1228 G N 1.361 110.248 108.800 0.145 0.000 2.184 1228 G HA2 -0.243 3.717 3.960 0.001 0.000 0.264 1228 G HA3 -0.243 3.717 3.960 0.001 0.000 0.264 1228 G C 0.181 175.174 174.900 0.156 0.000 0.975 1228 G CA -0.018 45.167 45.100 0.142 0.000 0.642 1228 G HN 0.550 nan 8.290 nan 0.000 0.536 1229 V N 1.216 121.157 119.914 0.044 0.000 2.546 1229 V HA 0.358 4.479 4.120 0.001 0.000 0.284 1229 V C -0.914 175.087 176.094 -0.155 0.000 1.050 1229 V CA -1.005 61.194 62.300 -0.169 0.000 0.981 1229 V CB 1.578 33.179 31.823 -0.370 0.000 0.990 1229 V HN 0.029 nan 8.190 nan 0.000 0.474 1230 P HA -0.073 nan 4.420 nan 0.000 0.315 1230 P C 1.322 178.571 177.300 -0.085 0.000 1.496 1230 P CA 0.504 63.522 63.100 -0.136 0.000 0.738 1230 P CB -0.262 31.324 31.700 -0.189 0.000 1.575 1231 V N 0.886 120.751 119.914 -0.080 0.000 2.313 1231 V HA -0.310 3.810 4.120 0.001 0.000 0.253 1231 V C 2.599 178.684 176.094 -0.014 0.000 1.070 1231 V CA 2.426 64.696 62.300 -0.050 0.000 1.057 1231 V CB -0.850 30.944 31.823 -0.049 0.000 0.653 1231 V HN 0.421 nan 8.190 nan 0.000 0.450 1232 E N 1.590 121.774 120.200 -0.026 0.000 2.158 1232 E HA -0.103 4.247 4.350 0.001 0.000 0.191 1232 E C 2.050 178.620 176.600 -0.050 0.000 0.982 1232 E CA 1.515 57.901 56.400 -0.024 0.000 0.823 1232 E CB -0.653 29.034 29.700 -0.022 0.000 0.766 1232 E HN 0.505 nan 8.360 nan 0.000 0.468 1233 A N 0.098 122.852 122.820 -0.109 0.000 2.272 1233 A HA -0.056 4.265 4.320 0.001 0.000 0.213 1233 A C 0.707 178.059 177.584 -0.387 0.000 1.183 1233 A CA 0.760 52.649 52.037 -0.247 0.000 0.719 1233 A CB -0.666 18.138 19.000 -0.327 0.000 0.771 1233 A HN 0.223 nan 8.150 nan 0.000 0.484 1234 F N -0.905 118.980 119.950 -0.108 0.000 2.810 1234 F HA 0.343 4.871 4.527 0.001 0.000 0.353 1234 F C 0.842 176.572 175.800 -0.116 0.000 1.227 1234 F CA 0.134 58.052 58.000 -0.136 0.000 1.210 1234 F CB -0.206 38.657 39.000 -0.228 0.000 1.039 1234 F HN 0.211 nan 8.300 nan 0.000 0.509 1268 V N -0.458 119.522 119.914 0.109 0.000 3.415 1268 V HA 0.339 4.460 4.120 0.001 0.000 0.315 1268 V C -0.118 175.944 176.094 -0.053 0.000 1.516 1268 V CA 0.439 62.748 62.300 0.014 0.000 1.122 1268 V CB 1.234 33.061 31.823 0.006 0.000 0.988 1268 V HN 0.707 nan 8.190 nan 0.000 0.474 1269 D N 0.277 120.634 120.400 -0.072 0.000 10.707 1269 D HA -0.106 4.535 4.640 0.001 0.000 0.329 1269 D C -2.388 173.778 176.300 -0.223 0.000 3.123 1269 D CA 0.620 54.534 54.000 -0.144 0.000 2.734 1269 D CB -0.146 40.577 40.800 -0.128 0.000 1.209 1269 D HN 0.272 nan 8.370 nan 0.000 0.938 1270 P HA -0.065 nan 4.420 nan 0.000 0.199 1270 P C 1.211 178.287 177.300 -0.374 0.000 1.169 1270 P CA 1.263 64.034 63.100 -0.548 0.000 0.900 1270 P CB 0.032 31.027 31.700 -1.176 0.000 0.733 1271 E N -0.227 119.767 120.200 -0.344 0.000 2.068 1271 E HA -0.223 4.128 4.350 0.001 0.000 0.207 1271 E C 1.956 178.505 176.600 -0.084 0.000 1.032 1271 E CA 1.636 58.010 56.400 -0.043 0.000 0.839 1271 E CB -1.189 28.501 29.700 -0.017 0.000 0.758 1271 E HN -0.025 nan 8.360 nan 0.000 0.457 1272 I N 1.028 121.523 120.570 -0.124 0.000 2.118 1272 I HA -0.315 3.856 4.170 0.001 0.000 0.241 1272 I C 2.435 178.435 176.117 -0.194 0.000 1.070 1272 I CA 1.755 62.983 61.300 -0.121 0.000 1.327 1272 I CB -1.434 36.502 38.000 -0.106 0.000 1.034 1272 I HN 0.288 nan 8.210 nan 0.000 0.405 1273 K N 0.527 120.759 120.400 -0.280 0.000 2.097 1273 K HA -0.269 4.052 4.320 0.001 0.000 0.214 1273 K C 2.176 178.315 176.600 -0.769 0.000 1.052 1273 K CA 2.105 58.088 56.287 -0.506 0.000 0.932 1273 K CB -0.125 32.057 32.500 -0.530 0.000 0.716 1273 K HN 0.222 nan 8.250 nan 0.000 0.455 1274 M N -0.044 119.244 119.600 -0.520 0.000 2.091 1274 M HA -0.169 4.312 4.480 0.001 0.000 0.259 1274 M C 2.437 178.648 176.300 -0.149 0.000 1.076 1274 M CA 1.772 56.861 55.300 -0.352 0.000 1.111 1274 M CB -0.568 31.978 32.600 -0.090 0.000 1.291 1274 M HN 0.361 nan 8.290 nan 0.000 0.417 1275 A N 0.353 123.128 122.820 -0.074 0.000 2.023 1275 A HA -0.239 4.082 4.320 0.001 0.000 0.223 1275 A C 1.936 179.529 177.584 0.016 0.000 1.180 1275 A CA 1.951 53.986 52.037 -0.004 0.000 0.659 1275 A CB -0.809 18.184 19.000 -0.012 0.000 0.817 1275 A HN 0.554 nan 8.150 nan 0.000 0.466 1276 E N -0.823 119.341 120.200 -0.061 0.000 2.017 1276 E HA -0.210 4.141 4.350 0.001 0.000 0.193 1276 E C 1.960 178.694 176.600 0.224 0.000 0.997 1276 E CA 1.386 57.792 56.400 0.010 0.000 0.804 1276 E CB -0.414 29.217 29.700 -0.115 0.000 0.757 1276 E HN 0.893 nan 8.360 nan 0.000 0.448 1277 W N 0.660 122.053 121.300 0.154 0.000 2.381 1277 W HA -0.051 4.609 4.660 0.001 0.000 0.321 1277 W C 2.310 178.987 176.519 0.263 0.000 1.196 1277 W CA 0.327 57.843 57.345 0.285 0.000 1.304 1277 W CB -1.337 28.191 29.460 0.113 0.000 1.166 1277 W HN 0.077 nan 8.180 nan 0.000 0.473 1278 M N 0.463 120.306 119.600 0.405 0.000 2.116 1278 M HA -0.267 4.214 4.480 0.001 0.000 0.255 1278 M C 1.985 178.403 176.300 0.197 0.000 1.075 1278 M CA 1.916 57.371 55.300 0.260 0.000 1.087 1278 M CB -1.731 30.973 32.600 0.174 0.000 1.340 1278 M HN 0.124 nan 8.290 nan 0.000 0.402 1279 Q N -0.157 119.745 119.800 0.169 0.000 1.917 1279 Q HA -0.133 4.208 4.340 0.001 0.000 0.205 1279 Q C 2.075 178.134 176.000 0.098 0.000 0.988 1279 Q CA 2.921 58.792 55.803 0.112 0.000 0.851 1279 Q CB -1.048 27.742 28.738 0.088 0.000 0.916 1279 Q HN 0.498 nan 8.270 nan 0.000 0.424 1280 T N 0.431 115.048 114.554 0.105 0.000 2.802 1280 T HA -0.166 4.184 4.350 0.001 0.000 0.269 1280 T C 1.634 176.296 174.700 -0.065 0.000 1.062 1280 T CA 1.376 63.479 62.100 0.006 0.000 1.133 1280 T CB -0.384 68.470 68.868 -0.023 0.000 0.852 1280 T HN 0.314 nan 8.240 nan 0.000 0.485 1281 L N 0.153 121.410 121.223 0.057 0.000 2.093 1281 L HA 0.011 4.351 4.340 0.001 0.000 0.208 1281 L C 2.136 179.044 176.870 0.064 0.000 1.085 1281 L CA 2.020 56.899 54.840 0.065 0.000 0.755 1281 L CB -0.694 41.509 42.059 0.240 0.000 0.904 1281 L HN 0.367 nan 8.230 nan 0.000 0.435 1282 K N -0.170 120.278 120.400 0.079 0.000 2.243 1282 K HA -0.051 4.269 4.320 0.001 0.000 0.201 1282 K C 1.623 178.249 176.600 0.044 0.000 1.051 1282 K CA 0.788 57.120 56.287 0.075 0.000 0.970 1282 K CB 0.074 32.619 32.500 0.075 0.000 0.755 1282 K HN 0.446 nan 8.250 nan 0.000 0.465 1283 E N 0.684 120.896 120.200 0.020 0.000 2.478 1283 E HA -0.101 4.250 4.350 0.001 0.000 0.198 1283 E C 1.613 178.205 176.600 -0.014 0.000 1.046 1283 E CA 1.245 57.646 56.400 0.002 0.000 0.870 1283 E CB -0.021 29.674 29.700 -0.009 0.000 0.818 1283 E HN 0.424 nan 8.360 nan 0.000 0.527 1284 T N -2.909 111.635 114.554 -0.017 0.000 2.815 1284 T HA 0.186 4.537 4.350 0.001 0.000 0.244 1284 T C 1.691 176.404 174.700 0.022 0.000 1.040 1284 T CA 0.896 62.983 62.100 -0.021 0.000 1.176 1284 T CB 0.196 69.036 68.868 -0.047 0.000 0.880 1284 T HN 0.228 nan 8.240 nan 0.000 0.414 1285 G N 0.270 109.108 108.800 0.064 0.000 3.272 1285 G HA2 0.002 3.963 3.960 0.001 0.000 0.219 1285 G HA3 0.002 3.963 3.960 0.001 0.000 0.219 1285 G C -0.136 174.820 174.900 0.093 0.000 0.952 1285 G CA -0.337 44.801 45.100 0.063 0.000 0.833 1285 G HN 0.572 nan 8.290 nan 0.000 0.608 1286 F N 3.032 122.971 119.950 -0.018 0.000 2.571 1286 F HA 0.477 5.005 4.527 0.001 0.000 0.384 1286 F C 0.280 176.088 175.800 0.013 0.000 1.058 1286 F CA -0.336 57.653 58.000 -0.019 0.000 1.200 1286 F CB 0.930 39.900 39.000 -0.050 0.000 1.077 1286 F HN -0.010 nan 8.300 nan 0.000 0.558 1287 D N 7.046 127.208 120.400 -0.396 0.000 2.563 1287 D HA 0.105 4.746 4.640 0.001 0.000 0.222 1287 D C 1.300 177.453 176.300 -0.244 0.000 1.145 1287 D CA -0.015 53.860 54.000 -0.208 0.000 1.001 1287 D CB -0.150 40.553 40.800 -0.162 0.000 1.049 1287 D HN 0.502 nan 8.370 nan 0.000 0.515 1288 I N 2.161 122.802 120.570 0.117 0.000 2.280 1288 I HA -0.449 3.721 4.170 0.001 0.000 0.226 1288 I C 2.535 178.802 176.117 0.249 0.000 0.970 1288 I CA 1.448 62.995 61.300 0.411 0.000 1.279 1288 I CB -0.445 37.787 38.000 0.388 0.000 0.984 1288 I HN 0.286 nan 8.210 nan 0.000 0.382 1289 R N 0.614 121.213 120.500 0.166 0.000 2.168 1289 R HA -0.274 4.066 4.340 0.001 0.000 0.242 1289 R C 2.284 178.643 176.300 0.097 0.000 1.123 1289 R CA 2.077 58.251 56.100 0.124 0.000 0.928 1289 R CB -1.845 28.502 30.300 0.079 0.000 0.873 1289 R HN 0.576 nan 8.270 nan 0.000 0.434 1290 A N 0.425 123.268 122.820 0.039 0.000 1.929 1290 A HA -0.299 4.022 4.320 0.001 0.000 0.221 1290 A C 2.205 179.818 177.584 0.048 0.000 1.211 1290 A CA 2.075 54.117 52.037 0.009 0.000 0.657 1290 A CB -1.021 17.953 19.000 -0.043 0.000 0.827 1290 A HN 0.483 nan 8.150 nan 0.000 0.462 1291 Y N 0.085 120.340 120.300 -0.076 0.000 2.070 1291 Y HA -0.213 4.337 4.550 0.001 0.000 0.280 1291 Y C 2.641 178.613 175.900 0.120 0.000 1.148 1291 Y CA 2.128 60.246 58.100 0.030 0.000 1.125 1291 Y CB -0.450 38.095 38.460 0.141 0.000 0.975 1291 Y HN 0.262 nan 8.280 nan 0.000 0.492 1292 R N 0.222 120.857 120.500 0.226 0.000 2.127 1292 R HA -0.220 4.121 4.340 0.001 0.000 0.228 1292 R C 1.986 178.246 176.300 -0.068 0.000 1.125 1292 R CA 1.955 58.106 56.100 0.087 0.000 0.904 1292 R CB -0.885 29.512 30.300 0.162 0.000 0.831 1292 R HN 0.454 nan 8.270 nan 0.000 0.431 1293 D N 0.080 120.470 120.400 -0.017 0.000 2.220 1293 D HA -0.227 4.414 4.640 0.001 0.000 0.198 1293 D C 1.628 177.875 176.300 -0.089 0.000 1.001 1293 D CA 1.572 55.544 54.000 -0.045 0.000 0.875 1293 D CB -0.050 40.740 40.800 -0.016 0.000 0.921 1293 D HN 0.366 nan 8.370 nan 0.000 0.454 1294 A N 0.899 123.654 122.820 -0.109 0.000 1.930 1294 A HA 0.046 4.366 4.320 0.001 0.000 0.217 1294 A C 2.244 179.705 177.584 -0.205 0.000 1.175 1294 A CA 1.780 53.736 52.037 -0.137 0.000 0.627 1294 A CB -0.227 18.695 19.000 -0.129 0.000 0.815 1294 A HN 0.257 nan 8.150 nan 0.000 0.443 1295 A N -1.104 121.522 122.820 -0.323 0.000 2.238 1295 A HA 0.096 4.417 4.320 0.001 0.000 0.210 1295 A C 1.442 178.826 177.584 -0.333 0.000 1.179 1295 A CA 0.883 52.673 52.037 -0.412 0.000 0.827 1295 A CB -0.119 18.410 19.000 -0.784 0.000 0.856 1295 A HN 0.410 nan 8.150 nan 0.000 0.488 1296 D N -0.442 119.811 120.400 -0.244 0.000 2.234 1296 D HA -0.073 4.568 4.640 0.001 0.000 0.205 1296 D C 1.534 177.761 176.300 -0.121 0.000 0.962 1296 D CA 0.715 54.615 54.000 -0.167 0.000 0.855 1296 D CB 0.070 40.803 40.800 -0.111 0.000 0.951 1296 D HN 0.306 nan 8.370 nan 0.000 0.500 1297 Q N 0.491 120.224 119.800 -0.113 0.000 2.331 1297 Q HA 0.018 4.358 4.340 0.001 0.000 0.203 1297 Q C 1.978 177.927 176.000 -0.085 0.000 0.944 1297 Q CA 0.323 56.076 55.803 -0.084 0.000 0.892 1297 Q CB 0.099 28.796 28.738 -0.070 0.000 0.983 1297 Q HN 0.075 nan 8.270 nan 0.000 0.482 1298 R N 1.330 121.766 120.500 -0.108 0.000 2.171 1298 R HA -0.121 4.220 4.340 0.001 0.000 0.226 1298 R C 2.087 178.338 176.300 -0.081 0.000 1.113 1298 R CA 2.141 58.182 56.100 -0.097 0.000 0.887 1298 R CB -1.248 28.978 30.300 -0.124 0.000 0.830 1298 R HN 0.280 nan 8.270 nan 0.000 0.432 1299 A N 0.325 123.092 122.820 -0.089 0.000 2.119 1299 A HA -0.011 4.310 4.320 0.001 0.000 0.216 1299 A C 0.546 178.093 177.584 -0.061 0.000 1.152 1299 A CA 0.681 52.675 52.037 -0.071 0.000 0.708 1299 A CB -0.223 18.732 19.000 -0.074 0.000 0.805 1299 A HN 0.219 nan 8.150 nan 0.000 0.460 1300 D N 0.000 120.361 120.400 -0.064 0.000 6.856 1300 D HA 0.000 4.641 4.640 0.001 0.000 0.175 1300 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 1300 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 1300 D HN 0.000 nan 8.370 nan 0.000 0.683