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 1ywk_1_E DATA FIRST_RESID 998 DATA SEQUENCE LQNMETRYTH SPADIRHYST EQLRDEFLVE KVFIPGAISL TYTHNDRMIF DATA SEQUENCE GGVTPTTEEL EIILDKELGV DYFLERRELG VINIGGPGFI EIDGAKETMK DATA SEQUENCE KQDGYYIGKE TKHVRFSSEN PDNPAKFYIS CVPAHHKYPN VKISIDEITP DATA SEQUENCE METGDPLTLN QRKIYQYIHP NVCESCQLQM GYTILEPGSA WNTXXXXXXX DATA SEQUENCE XXMEAYVYFD MEEDTRIFHM MGKPDETKHL VMSNEQAAIS PSWSIHSGVG DATA SEQUENCE TSNYSFIWAM CGE 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 998 L HA 0.000 nan 4.340 nan 0.000 0.249 998 L C 0.000 176.851 176.870 -0.031 0.000 1.165 998 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 998 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 999 Q N -0.155 119.617 119.800 -0.048 0.000 2.445 999 Q HA 0.675 5.015 4.340 -0.001 0.000 0.281 999 Q C -1.410 174.542 176.000 -0.079 0.000 1.101 999 Q CA -0.874 54.887 55.803 -0.071 0.000 0.833 999 Q CB 2.626 31.309 28.738 -0.092 0.000 1.416 999 Q HN 0.240 nan 8.270 nan 0.000 0.451 1000 N N 1.343 119.983 118.700 -0.100 0.000 2.521 1000 N HA 0.286 5.026 4.740 -0.001 0.000 0.269 1000 N C -2.075 173.358 175.510 -0.129 0.000 1.079 1000 N CA -0.312 52.678 53.050 -0.101 0.000 0.980 1000 N CB 2.223 40.660 38.487 -0.084 0.000 1.667 1000 N HN 0.843 nan 8.380 nan 0.000 0.498 1001 M N 2.886 122.410 119.600 -0.127 0.000 2.067 1001 M HA 0.270 4.750 4.480 -0.001 0.000 0.286 1001 M C -1.006 175.215 176.300 -0.131 0.000 0.922 1001 M CA -0.530 54.686 55.300 -0.141 0.000 0.937 1001 M CB 1.083 33.606 32.600 -0.127 0.000 1.550 1001 M HN 0.450 nan 8.290 nan 0.000 0.433 1002 E N 3.803 123.918 120.200 -0.141 0.000 2.194 1002 E HA 0.231 4.581 4.350 -0.001 0.000 0.284 1002 E C -0.621 175.903 176.600 -0.125 0.000 1.035 1002 E CA -0.159 56.166 56.400 -0.125 0.000 0.836 1002 E CB 1.128 30.760 29.700 -0.113 0.000 1.070 1002 E HN 0.714 nan 8.360 nan 0.000 0.401 1003 T N 2.967 117.435 114.554 -0.144 0.000 2.909 1003 T HA 0.427 4.777 4.350 -0.001 0.000 0.289 1003 T C -0.052 174.532 174.700 -0.192 0.000 1.005 1003 T CA -0.700 61.308 62.100 -0.152 0.000 1.084 1003 T CB 0.953 69.648 68.868 -0.288 0.000 0.975 1003 T HN 0.458 nan 8.240 nan 0.000 0.509 1004 R N 2.344 122.756 120.500 -0.145 0.000 2.514 1004 R HA 0.290 4.629 4.340 -0.001 0.000 0.296 1004 R C -0.982 175.299 176.300 -0.031 0.000 1.012 1004 R CA -0.664 55.369 56.100 -0.112 0.000 0.897 1004 R CB 1.623 31.912 30.300 -0.019 0.000 1.184 1004 R HN 0.707 nan 8.270 nan 0.000 0.440 1005 Y N 0.912 121.297 120.300 0.142 0.000 2.357 1005 Y HA 0.052 4.602 4.550 -0.001 0.000 0.340 1005 Y C 1.718 177.495 175.900 -0.205 0.000 1.260 1005 Y CA 0.195 58.335 58.100 0.068 0.000 1.425 1005 Y CB 0.743 39.177 38.460 -0.043 0.000 1.326 1005 Y HN 0.513 nan 8.280 nan 0.000 0.580 1006 T N -1.313 113.238 114.554 -0.004 0.000 2.912 1006 T HA 0.505 4.855 4.350 -0.001 0.000 0.280 1006 T C -0.574 173.918 174.700 -0.346 0.000 0.989 1006 T CA -0.793 61.266 62.100 -0.069 0.000 0.995 1006 T CB 1.276 70.254 68.868 0.184 0.000 1.077 1006 T HN 0.585 nan 8.240 nan 0.000 0.531 1007 H N -0.474 118.851 119.070 0.425 0.000 3.043 1007 H HA 0.671 5.226 4.556 -0.001 0.000 0.302 1007 H C -0.257 175.265 175.328 0.324 0.000 1.506 1007 H CA -0.774 55.471 56.048 0.328 0.000 1.282 1007 H CB 1.451 31.396 29.762 0.306 0.000 1.914 1007 H HN 0.857 nan 8.280 nan 0.000 0.625 1008 S N 0.603 116.374 115.700 0.118 0.000 2.607 1008 S HA 0.248 4.717 4.470 -0.001 0.000 0.303 1008 S C -2.044 172.073 174.600 -0.806 0.000 1.086 1008 S CA -1.422 56.539 58.200 -0.399 0.000 0.995 1008 S CB 2.746 65.797 63.200 -0.248 0.000 1.084 1008 S HN 0.356 nan 8.310 nan 0.000 0.507 1009 P HA -0.157 nan 4.420 nan 0.000 0.218 1009 P C 1.255 178.258 177.300 -0.495 0.000 1.146 1009 P CA 1.773 64.197 63.100 -1.126 0.000 0.813 1009 P CB -0.191 31.000 31.700 -0.848 0.000 0.778 1010 A N 0.241 122.840 122.820 -0.369 0.000 1.903 1010 A HA -0.109 4.211 4.320 -0.001 0.000 0.213 1010 A C 2.065 179.565 177.584 -0.141 0.000 1.185 1010 A CA 1.322 53.245 52.037 -0.190 0.000 0.628 1010 A CB -0.966 17.955 19.000 -0.132 0.000 0.830 1010 A HN 0.039 nan 8.150 nan 0.000 0.446 1011 D N 0.021 120.329 120.400 -0.154 0.000 2.123 1011 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 1011 D C 1.715 177.834 176.300 -0.301 0.000 0.992 1011 D CA 1.476 55.412 54.000 -0.106 0.000 0.833 1011 D CB -0.258 40.538 40.800 -0.006 0.000 0.954 1011 D HN 0.545 nan 8.370 nan 0.000 0.455 1012 I N 0.592 120.863 120.570 -0.499 0.000 3.251 1012 I HA -0.098 4.072 4.170 -0.001 0.000 0.277 1012 I C 2.289 178.225 176.117 -0.303 0.000 1.268 1012 I CA 0.247 61.051 61.300 -0.828 0.000 1.449 1012 I CB 0.054 37.780 38.000 -0.455 0.000 1.083 1012 I HN -0.161 nan 8.210 nan 0.000 0.464 1013 R N 0.514 120.911 120.500 -0.173 0.000 2.140 1013 R HA -0.268 4.072 4.340 -0.001 0.000 0.250 1013 R C 0.880 177.048 176.300 -0.220 0.000 1.150 1013 R CA 2.365 58.374 56.100 -0.153 0.000 0.966 1013 R CB -0.296 29.947 30.300 -0.095 0.000 0.869 1013 R HN 0.530 nan 8.270 nan 0.000 0.445 1014 H N -1.940 117.158 119.070 0.047 0.000 2.486 1014 H HA 0.176 4.731 4.556 -0.001 0.000 0.284 1014 H C -0.873 174.568 175.328 0.189 0.000 1.103 1014 H CA -0.558 55.545 56.048 0.092 0.000 1.089 1014 H CB 0.152 29.953 29.762 0.065 0.000 1.603 1014 H HN 0.062 nan 8.280 nan 0.000 0.557 1015 Y N 1.977 122.327 120.300 0.083 0.000 2.683 1015 Y HA -0.010 4.539 4.550 -0.001 0.000 0.340 1015 Y C 1.257 177.185 175.900 0.047 0.000 1.245 1015 Y CA -0.529 57.611 58.100 0.067 0.000 1.485 1015 Y CB 0.446 38.957 38.460 0.085 0.000 1.328 1015 Y HN 0.213 nan 8.280 nan 0.000 0.603 1016 S N 0.358 116.110 115.700 0.086 0.000 2.652 1016 S HA 0.171 4.641 4.470 -0.001 0.000 0.270 1016 S C 1.150 175.769 174.600 0.032 0.000 1.243 1016 S CA -0.258 57.966 58.200 0.040 0.000 0.999 1016 S CB 1.289 64.486 63.200 -0.005 0.000 0.973 1016 S HN 0.673 nan 8.310 nan 0.000 0.544 1017 T N 0.848 115.411 114.554 0.015 0.000 2.699 1017 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 1017 T C 1.612 176.319 174.700 0.012 0.000 1.036 1017 T CA 2.040 64.144 62.100 0.007 0.000 1.147 1017 T CB -0.596 68.268 68.868 -0.008 0.000 0.862 1017 T HN 0.820 nan 8.240 nan 0.000 0.446 1018 E N 0.697 120.891 120.200 -0.010 0.000 2.007 1018 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 1018 E C 2.322 178.894 176.600 -0.047 0.000 0.999 1018 E CA 1.301 57.687 56.400 -0.024 0.000 0.811 1018 E CB -0.106 29.572 29.700 -0.037 0.000 0.762 1018 E HN 0.580 nan 8.360 nan 0.000 0.450 1019 Q N 0.416 120.138 119.800 -0.130 0.000 2.082 1019 Q HA -0.244 4.096 4.340 -0.001 0.000 0.211 1019 Q C 2.561 178.492 176.000 -0.116 0.000 1.002 1019 Q CA 1.854 57.467 55.803 -0.316 0.000 0.868 1019 Q CB -0.426 27.864 28.738 -0.746 0.000 0.931 1019 Q HN 0.388 nan 8.270 nan 0.000 0.414 1020 L N 0.352 121.656 121.223 0.134 0.000 1.990 1020 L HA -0.268 4.071 4.340 -0.001 0.000 0.213 1020 L C 2.725 179.804 176.870 0.349 0.000 1.072 1020 L CA 1.625 56.722 54.840 0.428 0.000 0.755 1020 L CB -0.378 41.855 42.059 0.291 0.000 0.889 1020 L HN 0.236 nan 8.230 nan 0.000 0.432 1021 R N -0.335 120.266 120.500 0.168 0.000 2.083 1021 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 1021 R C 1.933 178.292 176.300 0.098 0.000 1.137 1021 R CA 1.668 57.842 56.100 0.124 0.000 0.951 1021 R CB -0.524 29.810 30.300 0.057 0.000 0.851 1021 R HN 0.416 nan 8.270 nan 0.000 0.434 1022 D N 0.270 120.697 120.400 0.044 0.000 2.149 1022 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 1022 D C 1.741 178.044 176.300 0.005 0.000 0.990 1022 D CA 1.183 55.188 54.000 0.007 0.000 0.839 1022 D CB 0.040 40.816 40.800 -0.040 0.000 0.948 1022 D HN 0.233 nan 8.370 nan 0.000 0.460 1023 E N -0.667 119.527 120.200 -0.009 0.000 2.166 1023 E HA 0.039 4.389 4.350 -0.001 0.000 0.192 1023 E C 1.607 177.988 176.600 -0.366 0.000 0.967 1023 E CA 0.352 56.633 56.400 -0.199 0.000 0.840 1023 E CB -0.136 29.355 29.700 -0.347 0.000 0.795 1023 E HN 0.371 nan 8.360 nan 0.000 0.470 1024 F N -0.121 119.950 119.950 0.201 0.000 2.682 1024 F HA 0.244 4.771 4.527 -0.001 0.000 0.308 1024 F C 0.631 176.499 175.800 0.114 0.000 1.093 1024 F CA -0.484 57.614 58.000 0.163 0.000 1.244 1024 F CB 0.587 39.680 39.000 0.155 0.000 1.052 1024 F HN -0.112 nan 8.300 nan 0.000 0.573 1025 L N 0.872 122.231 121.223 0.227 0.000 2.322 1025 L HA 0.675 5.015 4.340 -0.001 0.000 0.281 1025 L C -0.736 176.203 176.870 0.115 0.000 1.014 1025 L CA -0.721 54.209 54.840 0.150 0.000 0.815 1025 L CB 1.568 43.692 42.059 0.109 0.000 1.247 1025 L HN -0.213 nan 8.230 nan 0.000 0.421 1026 V N 5.961 125.950 119.914 0.124 0.000 2.311 1026 V HA 0.296 4.415 4.120 -0.001 0.000 0.275 1026 V C 0.816 176.946 176.094 0.059 0.000 1.022 1026 V CA -0.324 62.030 62.300 0.090 0.000 0.830 1026 V CB 0.831 32.740 31.823 0.143 0.000 1.012 1026 V HN 0.904 nan 8.190 nan 0.000 0.452 1027 E N 2.874 123.092 120.200 0.030 0.000 2.107 1027 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 1027 E C 0.301 176.912 176.600 0.018 0.000 0.982 1027 E CA 0.800 57.214 56.400 0.022 0.000 0.809 1027 E CB 0.314 30.021 29.700 0.012 0.000 0.756 1027 E HN 0.519 nan 8.360 nan 0.000 0.459 1028 K N 0.666 121.063 120.400 -0.004 0.000 2.394 1028 K HA 0.253 4.572 4.320 -0.001 0.000 0.260 1028 K C -0.046 176.511 176.600 -0.071 0.000 0.967 1028 K CA -0.315 55.964 56.287 -0.014 0.000 0.855 1028 K CB 2.312 34.803 32.500 -0.015 0.000 1.101 1028 K HN -0.153 nan 8.250 nan 0.000 0.433 1029 V N 2.550 122.394 119.914 -0.117 0.000 2.908 1029 V HA 0.151 4.271 4.120 -0.001 0.000 0.240 1029 V C -0.061 175.708 176.094 -0.542 0.000 1.117 1029 V CA 0.459 62.543 62.300 -0.360 0.000 1.133 1029 V CB 0.174 31.693 31.823 -0.507 0.000 0.857 1029 V HN 0.547 nan 8.190 nan 0.000 0.478 1030 F N 1.415 121.380 119.950 0.026 0.000 2.363 1030 F HA 0.513 5.040 4.527 -0.001 0.000 0.366 1030 F C -0.168 175.627 175.800 -0.008 0.000 1.083 1030 F CA -0.322 57.677 58.000 -0.001 0.000 1.176 1030 F CB 1.018 40.008 39.000 -0.016 0.000 1.432 1030 F HN -0.015 nan 8.300 nan 0.000 0.482 1031 I N 6.048 126.676 120.570 0.096 0.000 2.306 1031 I HA 0.409 4.578 4.170 -0.001 0.000 0.288 1031 I C -2.125 174.029 176.117 0.061 0.000 1.036 1031 I CA -2.599 58.738 61.300 0.061 0.000 1.221 1031 I CB 1.038 39.048 38.000 0.016 0.000 1.385 1031 I HN 0.147 nan 8.210 nan 0.000 0.472 1032 P HA 0.003 nan 4.420 nan 0.000 0.260 1032 P C 0.700 178.024 177.300 0.039 0.000 1.172 1032 P CA 1.260 64.390 63.100 0.050 0.000 0.760 1032 P CB 0.642 32.363 31.700 0.036 0.000 0.773 1033 G N 1.491 110.318 108.800 0.045 0.000 2.195 1033 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.246 1033 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.246 1033 G C 0.116 175.035 174.900 0.032 0.000 0.984 1033 G CA 0.148 45.272 45.100 0.039 0.000 0.633 1033 G HN 0.953 nan 8.290 nan 0.000 0.525 1034 A N -0.657 122.179 122.820 0.027 0.000 2.569 1034 A HA 0.872 5.191 4.320 -0.001 0.000 0.290 1034 A C -0.428 177.152 177.584 -0.006 0.000 1.136 1034 A CA -0.252 51.789 52.037 0.007 0.000 0.710 1034 A CB 1.187 20.182 19.000 -0.008 0.000 1.303 1034 A HN 1.761 nan 8.150 nan 0.000 0.413 1035 I N -0.752 119.796 120.570 -0.038 0.000 2.336 1035 I HA 0.724 4.894 4.170 -0.001 0.000 0.292 1035 I C -0.356 175.695 176.117 -0.109 0.000 0.991 1035 I CA -0.166 61.087 61.300 -0.078 0.000 1.227 1035 I CB 1.796 39.734 38.000 -0.104 0.000 1.366 1035 I HN 0.368 nan 8.210 nan 0.000 0.466 1036 S N 7.786 123.405 115.700 -0.136 0.000 2.498 1036 S HA 0.670 5.140 4.470 -0.001 0.000 0.324 1036 S C -0.721 173.738 174.600 -0.234 0.000 1.071 1036 S CA -0.631 57.471 58.200 -0.163 0.000 1.113 1036 S CB 0.303 63.414 63.200 -0.150 0.000 0.976 1036 S HN 0.645 nan 8.310 nan 0.000 0.462 1037 L N 3.195 124.272 121.223 -0.243 0.000 2.341 1037 L HA 0.718 5.058 4.340 -0.001 0.000 0.267 1037 L C -0.059 176.598 176.870 -0.356 0.000 1.009 1037 L CA -0.822 53.827 54.840 -0.319 0.000 0.819 1037 L CB 2.479 44.385 42.059 -0.255 0.000 1.323 1037 L HN 0.602 nan 8.230 nan 0.000 0.425 1038 T N -0.266 113.956 114.554 -0.553 0.000 2.928 1038 T HA 0.378 4.727 4.350 -0.001 0.000 0.296 1038 T C -1.509 172.953 174.700 -0.396 0.000 1.000 1038 T CA -0.383 61.414 62.100 -0.505 0.000 0.989 1038 T CB 0.875 69.340 68.868 -0.670 0.000 1.005 1038 T HN 0.427 nan 8.240 nan 0.000 0.442 1039 Y N 3.986 124.112 120.300 -0.291 0.000 2.404 1039 Y HA 0.527 5.076 4.550 -0.001 0.000 0.344 1039 Y C 0.389 176.180 175.900 -0.181 0.000 0.970 1039 Y CA -0.370 57.607 58.100 -0.206 0.000 1.180 1039 Y CB 1.147 39.473 38.460 -0.223 0.000 1.138 1039 Y HN 0.748 nan 8.280 nan 0.000 0.510 1040 T N 5.470 119.906 114.554 -0.196 0.000 2.795 1040 T HA 0.153 4.502 4.350 -0.001 0.000 0.282 1040 T C 0.794 175.388 174.700 -0.176 0.000 0.980 1040 T CA -0.404 61.660 62.100 -0.060 0.000 1.012 1040 T CB 0.441 69.378 68.868 0.116 0.000 0.936 1040 T HN 0.809 nan 8.240 nan 0.000 0.457 1041 H N 3.678 122.788 119.070 0.067 0.000 2.561 1041 H HA 0.055 4.611 4.556 -0.001 0.000 0.278 1041 H C 0.591 175.962 175.328 0.072 0.000 1.014 1041 H CA 0.507 56.625 56.048 0.116 0.000 1.211 1041 H CB 0.095 29.975 29.762 0.197 0.000 1.365 1041 H HN 0.549 nan 8.280 nan 0.000 0.594 1042 N N 1.796 120.576 118.700 0.134 0.000 2.406 1042 N HA -0.052 4.688 4.740 -0.001 0.000 0.269 1042 N C -0.131 175.407 175.510 0.047 0.000 1.210 1042 N CA 0.074 53.188 53.050 0.107 0.000 0.966 1042 N CB 0.199 38.739 38.487 0.088 0.000 1.293 1042 N HN 0.124 nan 8.380 nan 0.000 0.491 1043 D N 1.811 122.251 120.400 0.066 0.000 3.077 1043 D HA -0.261 4.378 4.640 -0.001 0.000 0.217 1043 D C -0.147 176.129 176.300 -0.039 0.000 1.162 1043 D CA 0.659 54.678 54.000 0.033 0.000 0.943 1043 D CB -0.499 40.317 40.800 0.027 0.000 1.122 1043 D HN 0.709 nan 8.370 nan 0.000 0.413 1044 R N -1.641 118.787 120.500 -0.120 0.000 3.651 1044 R HA -0.203 4.137 4.340 -0.001 0.000 0.292 1044 R C 0.741 176.761 176.300 -0.466 0.000 1.161 1044 R CA 1.168 57.032 56.100 -0.393 0.000 0.787 1044 R CB -1.682 28.535 30.300 -0.139 0.000 1.249 1044 R HN 0.477 nan 8.270 nan 0.000 0.476 1045 M N 1.537 120.964 119.600 -0.289 0.000 2.217 1045 M HA 0.272 4.752 4.480 -0.001 0.000 0.354 1045 M C -0.027 176.170 176.300 -0.170 0.000 1.225 1045 M CA -0.255 54.953 55.300 -0.155 0.000 1.137 1045 M CB 0.592 33.174 32.600 -0.029 0.000 1.576 1045 M HN 0.227 nan 8.290 nan 0.000 0.461 1046 I N 5.730 126.254 120.570 -0.077 0.000 2.382 1046 I HA 0.635 4.805 4.170 -0.001 0.000 0.286 1046 I C -1.634 174.507 176.117 0.040 0.000 1.002 1046 I CA -0.421 60.852 61.300 -0.045 0.000 1.135 1046 I CB 0.935 38.967 38.000 0.054 0.000 1.288 1046 I HN 0.652 nan 8.210 nan 0.000 0.448 1047 F N 4.657 124.523 119.950 -0.140 0.000 2.664 1047 F HA 1.096 5.622 4.527 -0.001 0.000 0.329 1047 F C 0.177 175.829 175.800 -0.247 0.000 1.090 1047 F CA -0.448 57.409 58.000 -0.238 0.000 0.978 1047 F CB 1.206 40.071 39.000 -0.226 0.000 1.378 1047 F HN 0.944 nan 8.300 nan 0.000 0.495 1048 G N -0.889 107.708 108.800 -0.339 0.000 2.352 1048 G HA2 0.476 4.435 3.960 -0.001 0.000 0.283 1048 G HA3 0.476 4.435 3.960 -0.001 0.000 0.283 1048 G C -1.502 173.178 174.900 -0.368 0.000 1.308 1048 G CA -0.322 44.566 45.100 -0.352 0.000 0.892 1048 G HN 1.435 nan 8.290 nan 0.000 0.504 1049 G N -1.303 107.278 108.800 -0.365 0.000 2.530 1049 G HA2 0.699 4.658 3.960 -0.001 0.000 0.316 1049 G HA3 0.699 4.658 3.960 -0.001 0.000 0.316 1049 G C -0.934 173.908 174.900 -0.097 0.000 1.298 1049 G CA 0.116 45.054 45.100 -0.270 0.000 0.948 1049 G HN 1.737 nan 8.290 nan 0.000 0.486 1050 V N 2.576 122.459 119.914 -0.052 0.000 2.313 1050 V HA 0.729 4.849 4.120 -0.001 0.000 0.278 1050 V C -0.077 176.075 176.094 0.097 0.000 1.017 1050 V CA -0.285 61.974 62.300 -0.069 0.000 0.823 1050 V CB 1.204 32.846 31.823 -0.302 0.000 1.010 1050 V HN 0.776 nan 8.190 nan 0.000 0.443 1051 T N 9.044 123.677 114.554 0.132 0.000 3.053 1051 T HA 0.514 4.863 4.350 -0.001 0.000 0.363 1051 T C -2.471 172.298 174.700 0.116 0.000 1.239 1051 T CA -1.808 60.373 62.100 0.135 0.000 1.071 1051 T CB 1.067 70.020 68.868 0.143 0.000 1.089 1051 T HN 0.715 nan 8.240 nan 0.000 0.527 1052 P HA 0.248 nan 4.420 nan 0.000 0.275 1052 P C 0.387 177.753 177.300 0.110 0.000 1.228 1052 P CA -0.158 63.036 63.100 0.156 0.000 0.786 1052 P CB 1.714 33.561 31.700 0.245 0.000 0.927 1053 T N -1.663 112.943 114.554 0.087 0.000 3.429 1053 T HA 0.060 4.410 4.350 -0.001 0.000 0.212 1053 T C 1.342 176.082 174.700 0.067 0.000 0.980 1053 T CA 0.873 63.011 62.100 0.064 0.000 1.201 1053 T CB -1.051 67.844 68.868 0.043 0.000 1.289 1053 T HN 0.408 nan 8.240 nan 0.000 0.346 1054 T N -0.655 113.933 114.554 0.056 0.000 3.145 1054 T HA 0.401 4.751 4.350 -0.001 0.000 0.255 1054 T C 0.130 174.861 174.700 0.051 0.000 1.039 1054 T CA -0.318 61.812 62.100 0.050 0.000 0.928 1054 T CB -0.192 68.698 68.868 0.035 0.000 1.029 1054 T HN 0.696 nan 8.240 nan 0.000 0.554 1055 E N 1.602 121.840 120.200 0.064 0.000 2.397 1055 E HA 0.197 4.546 4.350 -0.001 0.000 0.293 1055 E C -1.096 175.553 176.600 0.082 0.000 0.930 1055 E CA -0.650 55.785 56.400 0.059 0.000 0.793 1055 E CB 1.489 31.214 29.700 0.042 0.000 1.259 1055 E HN 0.595 nan 8.360 nan 0.000 0.406 1056 E N 4.479 124.729 120.200 0.083 0.000 2.437 1056 E HA 0.178 4.528 4.350 -0.001 0.000 0.263 1056 E C -0.553 176.107 176.600 0.099 0.000 1.030 1056 E CA 0.015 56.479 56.400 0.107 0.000 0.934 1056 E CB 0.824 30.568 29.700 0.074 0.000 0.943 1056 E HN 0.318 nan 8.360 nan 0.000 0.444 1057 L N 1.565 122.876 121.223 0.147 0.000 2.333 1057 L HA 0.514 4.853 4.340 -0.001 0.000 0.269 1057 L C -0.209 176.761 176.870 0.167 0.000 1.010 1057 L CA -0.850 54.074 54.840 0.140 0.000 0.818 1057 L CB 1.879 44.029 42.059 0.151 0.000 1.306 1057 L HN 0.770 nan 8.230 nan 0.000 0.430 1058 E N 2.127 122.391 120.200 0.106 0.000 2.304 1058 E HA 0.373 4.722 4.350 -0.001 0.000 0.277 1058 E C -1.362 175.244 176.600 0.011 0.000 0.898 1058 E CA -0.668 55.783 56.400 0.086 0.000 0.764 1058 E CB 1.868 31.599 29.700 0.053 0.000 1.216 1058 E HN 0.505 nan 8.360 nan 0.000 0.419 1059 I N 6.446 126.986 120.570 -0.049 0.000 2.483 1059 I HA 0.108 4.278 4.170 -0.001 0.000 0.291 1059 I C 0.277 176.221 176.117 -0.288 0.000 1.112 1059 I CA 0.020 61.136 61.300 -0.307 0.000 1.350 1059 I CB -0.157 37.397 38.000 -0.743 0.000 1.419 1059 I HN 0.434 nan 8.210 nan 0.000 0.523 1060 I N 5.324 125.785 120.570 -0.182 0.000 2.330 1060 I HA 0.579 4.748 4.170 -0.001 0.000 0.286 1060 I C -1.126 174.931 176.117 -0.101 0.000 1.025 1060 I CA -0.627 60.620 61.300 -0.088 0.000 1.197 1060 I CB 1.034 39.017 38.000 -0.028 0.000 1.358 1060 I HN 0.295 nan 8.210 nan 0.000 0.467 1061 L N 6.518 127.712 121.223 -0.049 0.000 2.464 1061 L HA 0.521 4.861 4.340 -0.001 0.000 0.266 1061 L C -0.568 176.341 176.870 0.066 0.000 0.965 1061 L CA 0.119 54.956 54.840 -0.005 0.000 0.833 1061 L CB 2.027 44.083 42.059 -0.006 0.000 1.296 1061 L HN 0.899 nan 8.230 nan 0.000 0.405 1062 D N 0.221 120.640 120.400 0.032 0.000 2.617 1062 D HA 0.028 4.668 4.640 -0.001 0.000 0.124 1062 D C 1.022 177.326 176.300 0.007 0.000 1.490 1062 D CA 0.261 54.278 54.000 0.028 0.000 1.487 1062 D CB 0.093 40.918 40.800 0.042 0.000 1.992 1062 D HN 0.328 nan 8.370 nan 0.000 0.237 1063 K N 0.829 121.229 120.400 0.001 0.000 2.063 1063 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 1063 K C 1.449 178.037 176.600 -0.021 0.000 1.048 1063 K CA 1.598 57.880 56.287 -0.008 0.000 0.928 1063 K CB -0.349 32.146 32.500 -0.009 0.000 0.713 1063 K HN 0.064 nan 8.250 nan 0.000 0.442 1064 E N 1.158 121.340 120.200 -0.031 0.000 2.209 1064 E HA -0.078 4.272 4.350 -0.001 0.000 0.196 1064 E C 1.365 177.928 176.600 -0.062 0.000 0.993 1064 E CA 1.023 57.387 56.400 -0.061 0.000 0.819 1064 E CB -0.077 29.578 29.700 -0.076 0.000 0.745 1064 E HN 0.361 nan 8.360 nan 0.000 0.477 1065 L N -1.021 120.191 121.223 -0.018 0.000 3.066 1065 L HA 0.358 4.698 4.340 -0.001 0.000 0.265 1065 L C 0.741 177.613 176.870 0.003 0.000 1.232 1065 L CA -0.120 54.724 54.840 0.006 0.000 1.031 1065 L CB 0.235 42.329 42.059 0.059 0.000 1.379 1065 L HN 0.200 nan 8.230 nan 0.000 0.563 1066 G N 1.679 110.475 108.800 -0.007 0.000 2.356 1066 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.296 1066 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.296 1066 G C 0.034 174.923 174.900 -0.017 0.000 1.022 1066 G CA 0.640 45.736 45.100 -0.006 0.000 0.961 1066 G HN 0.355 nan 8.290 nan 0.000 0.510 1067 V N -5.218 114.679 119.914 -0.028 0.000 3.202 1067 V HA 0.746 4.865 4.120 -0.001 0.000 0.306 1067 V C 0.593 176.665 176.094 -0.037 0.000 1.283 1067 V CA -0.188 62.073 62.300 -0.065 0.000 1.065 1067 V CB 1.609 33.348 31.823 -0.140 0.000 1.079 1067 V HN -0.056 nan 8.190 nan 0.000 0.448 1068 D N -0.278 120.099 120.400 -0.038 0.000 2.240 1068 D HA 0.165 4.805 4.640 -0.001 0.000 0.206 1068 D C -0.011 176.400 176.300 0.184 0.000 0.963 1068 D CA 2.024 56.081 54.000 0.095 0.000 0.863 1068 D CB 0.219 41.139 40.800 0.200 0.000 0.973 1068 D HN 0.795 nan 8.370 nan 0.000 0.501 1069 Y N -3.673 116.620 120.300 -0.011 0.000 2.544 1069 Y HA 0.271 4.821 4.550 -0.001 0.000 0.342 1069 Y C 0.723 176.654 175.900 0.052 0.000 1.062 1069 Y CA -1.523 56.570 58.100 -0.012 0.000 1.023 1069 Y CB 0.403 38.805 38.460 -0.097 0.000 1.308 1069 Y HN -0.279 nan 8.280 nan 0.000 0.457 1070 F N 2.473 122.409 119.950 -0.024 0.000 2.060 1070 F HA -0.299 4.228 4.527 -0.001 0.000 0.293 1070 F C 0.880 176.611 175.800 -0.116 0.000 1.096 1070 F CA 2.385 60.349 58.000 -0.059 0.000 1.241 1070 F CB -0.181 38.811 39.000 -0.014 0.000 0.959 1070 F HN 0.624 nan 8.300 nan 0.000 0.499 1071 L N -0.112 120.947 121.223 -0.273 0.000 2.685 1071 L HA 0.096 4.435 4.340 -0.001 0.000 0.233 1071 L C 1.851 178.495 176.870 -0.377 0.000 1.173 1071 L CA 0.215 54.802 54.840 -0.423 0.000 0.961 1071 L CB -0.591 41.290 42.059 -0.297 0.000 1.217 1071 L HN 0.252 nan 8.230 nan 0.000 0.478 1072 E N 1.704 121.446 120.200 -0.762 0.000 2.130 1072 E HA -0.199 4.151 4.350 -0.001 0.000 0.196 1072 E C 1.078 177.474 176.600 -0.341 0.000 0.998 1072 E CA 1.341 57.218 56.400 -0.871 0.000 0.806 1072 E CB 0.284 29.323 29.700 -1.101 0.000 0.738 1072 E HN 0.447 nan 8.360 nan 0.000 0.459 1073 R N -0.541 119.797 120.500 -0.270 0.000 2.668 1073 R HA 0.326 4.666 4.340 -0.001 0.000 0.435 1073 R C -0.642 175.575 176.300 -0.138 0.000 1.059 1073 R CA -0.176 55.842 56.100 -0.137 0.000 1.073 1073 R CB 0.937 31.194 30.300 -0.072 0.000 1.401 1073 R HN -0.116 nan 8.270 nan 0.000 0.590 1074 R N 0.627 121.002 120.500 -0.208 0.000 2.740 1074 R HA 0.240 4.579 4.340 -0.001 0.000 0.273 1074 R C -0.895 175.269 176.300 -0.228 0.000 0.998 1074 R CA -0.852 55.112 56.100 -0.227 0.000 0.900 1074 R CB 2.209 32.303 30.300 -0.342 0.000 1.223 1074 R HN 0.188 nan 8.270 nan 0.000 0.466 1075 E N 2.517 122.617 120.200 -0.167 0.000 2.235 1075 E HA 0.642 4.991 4.350 -0.001 0.000 0.265 1075 E C -1.162 175.314 176.600 -0.207 0.000 0.940 1075 E CA -0.981 55.317 56.400 -0.169 0.000 0.819 1075 E CB 2.470 32.199 29.700 0.049 0.000 1.206 1075 E HN 0.366 nan 8.360 nan 0.000 0.409 1076 L N 0.363 121.418 121.223 -0.280 0.000 2.455 1076 L HA 0.703 5.043 4.340 -0.001 0.000 0.264 1076 L C -0.953 175.857 176.870 -0.100 0.000 0.968 1076 L CA -0.498 54.248 54.840 -0.157 0.000 0.827 1076 L CB 2.083 44.063 42.059 -0.131 0.000 1.317 1076 L HN 0.782 nan 8.230 nan 0.000 0.407 1077 G N 3.307 112.119 108.800 0.020 0.000 2.420 1077 G HA2 0.674 4.633 3.960 -0.001 0.000 0.331 1077 G HA3 0.674 4.633 3.960 -0.001 0.000 0.331 1077 G C -1.524 173.442 174.900 0.111 0.000 1.168 1077 G CA -0.539 44.627 45.100 0.110 0.000 0.936 1077 G HN 0.524 nan 8.290 nan 0.000 0.479 1078 V N 1.754 121.786 119.914 0.197 0.000 2.841 1078 V HA 0.593 4.713 4.120 -0.001 0.000 0.310 1078 V C -0.577 175.675 176.094 0.263 0.000 1.090 1078 V CA -0.636 61.801 62.300 0.228 0.000 0.930 1078 V CB 2.006 34.022 31.823 0.323 0.000 1.014 1078 V HN 0.704 nan 8.190 nan 0.000 0.425 1079 I N 2.692 123.396 120.570 0.225 0.000 2.548 1079 I HA 0.340 4.510 4.170 -0.001 0.000 0.287 1079 I C -0.812 175.363 176.117 0.098 0.000 1.103 1079 I CA -0.524 60.854 61.300 0.130 0.000 1.049 1079 I CB 2.227 40.148 38.000 -0.130 0.000 1.232 1079 I HN 0.636 nan 8.210 nan 0.000 0.429 1080 N N 6.493 125.233 118.700 0.067 0.000 2.420 1080 N HA 0.234 4.974 4.740 -0.001 0.000 0.262 1080 N C 0.436 175.774 175.510 -0.287 0.000 1.144 1080 N CA -0.033 52.877 53.050 -0.234 0.000 0.952 1080 N CB 0.882 39.167 38.487 -0.336 0.000 1.081 1080 N HN 0.482 nan 8.380 nan 0.000 0.480 1081 I N 1.728 122.018 120.570 -0.467 0.000 3.427 1081 I HA 0.189 4.358 4.170 -0.001 0.000 0.288 1081 I C 1.465 177.293 176.117 -0.482 0.000 1.249 1081 I CA 0.411 61.344 61.300 -0.611 0.000 1.421 1081 I CB -1.109 36.242 38.000 -1.081 0.000 1.086 1081 I HN 0.554 nan 8.210 nan 0.000 0.448 1082 G N -0.127 108.386 108.800 -0.478 0.000 3.075 1082 G HA2 0.494 4.454 3.960 -0.001 0.000 0.156 1082 G HA3 0.494 4.454 3.960 -0.001 0.000 0.156 1082 G C 0.292 175.030 174.900 -0.270 0.000 1.403 1082 G CA 0.114 44.997 45.100 -0.362 0.000 1.033 1082 G HN 0.306 nan 8.290 nan 0.000 0.589 1083 G N 0.211 108.868 108.800 -0.238 0.000 2.599 1083 G HA2 0.512 4.471 3.960 -0.001 0.000 0.264 1083 G HA3 0.512 4.471 3.960 -0.001 0.000 0.264 1083 G C -2.266 172.502 174.900 -0.221 0.000 1.200 1083 G CA -0.715 44.275 45.100 -0.184 0.000 0.896 1083 G HN 0.448 nan 8.290 nan 0.000 0.536 1084 P HA 0.231 nan 4.420 nan 0.000 0.268 1084 P C 0.234 177.352 177.300 -0.303 0.000 1.204 1084 P CA 0.282 63.246 63.100 -0.226 0.000 0.768 1084 P CB 1.474 33.062 31.700 -0.186 0.000 0.842 1085 G N 1.367 109.946 108.800 -0.368 0.000 2.947 1085 G HA2 0.721 4.681 3.960 -0.001 0.000 0.293 1085 G HA3 0.721 4.681 3.960 -0.001 0.000 0.293 1085 G C -1.908 172.630 174.900 -0.604 0.000 1.243 1085 G CA -0.653 44.228 45.100 -0.366 0.000 0.802 1085 G HN 0.342 nan 8.290 nan 0.000 0.560 1086 F N -0.688 119.471 119.950 0.350 0.000 2.601 1086 F HA 0.669 5.195 4.527 -0.000 0.000 0.309 1086 F C -0.384 175.513 175.800 0.162 0.000 1.089 1086 F CA -0.784 57.354 58.000 0.230 0.000 0.940 1086 F CB 2.550 41.622 39.000 0.120 0.000 1.273 1086 F HN 0.364 nan 8.300 nan 0.000 0.450 1087 I N 1.714 122.423 120.570 0.232 0.000 2.466 1087 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 1087 I C -1.198 174.854 176.117 -0.109 0.000 1.026 1087 I CA -0.324 60.911 61.300 -0.109 0.000 1.078 1087 I CB 1.646 39.568 38.000 -0.130 0.000 1.249 1087 I HN 0.713 nan 8.210 nan 0.000 0.429 1088 E N 8.011 128.066 120.200 -0.241 0.000 2.149 1088 E HA 0.255 4.604 4.350 -0.001 0.000 0.255 1088 E C -1.291 175.168 176.600 -0.235 0.000 0.888 1088 E CA -0.829 55.465 56.400 -0.176 0.000 0.742 1088 E CB 1.395 31.013 29.700 -0.137 0.000 1.164 1088 E HN 0.557 nan 8.360 nan 0.000 0.422 1089 I N 4.384 124.824 120.570 -0.216 0.000 2.306 1089 I HA 0.234 4.403 4.170 -0.001 0.000 0.288 1089 I C -0.677 175.367 176.117 -0.123 0.000 1.036 1089 I CA -0.205 60.964 61.300 -0.218 0.000 1.221 1089 I CB 0.575 38.382 38.000 -0.322 0.000 1.385 1089 I HN 0.457 nan 8.210 nan 0.000 0.472 1090 D N 5.990 126.340 120.400 -0.084 0.000 2.697 1090 D HA -0.179 4.461 4.640 -0.001 0.000 0.238 1090 D C 1.068 177.330 176.300 -0.064 0.000 1.152 1090 D CA 1.644 55.614 54.000 -0.050 0.000 0.666 1090 D CB -1.062 39.713 40.800 -0.042 0.000 1.037 1090 D HN 1.285 nan 8.370 nan 0.000 0.423 1091 G N -0.717 108.035 108.800 -0.081 0.000 2.527 1091 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 1091 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 1091 G C 0.594 175.457 174.900 -0.063 0.000 1.177 1091 G CA 0.376 45.430 45.100 -0.076 0.000 0.695 1091 G HN 1.417 nan 8.290 nan 0.000 0.517 1092 A N 1.225 124.016 122.820 -0.048 0.000 2.505 1092 A HA 0.518 4.838 4.320 -0.001 0.000 0.271 1092 A C 0.416 177.986 177.584 -0.023 0.000 1.112 1092 A CA 1.418 53.441 52.037 -0.023 0.000 0.781 1092 A CB -0.032 18.968 19.000 -0.000 0.000 1.059 1092 A HN 0.644 nan 8.150 nan 0.000 0.508 1093 K N 3.135 123.528 120.400 -0.013 0.000 2.263 1093 K HA 0.376 4.695 4.320 -0.001 0.000 0.272 1093 K C -0.210 176.438 176.600 0.080 0.000 1.033 1093 K CA -0.143 56.146 56.287 0.003 0.000 0.884 1093 K CB 0.657 33.118 32.500 -0.064 0.000 1.107 1093 K HN 0.863 nan 8.250 nan 0.000 0.460 1094 E N 0.878 121.179 120.200 0.169 0.000 2.334 1094 E HA 0.277 4.627 4.350 -0.001 0.000 0.256 1094 E C -0.804 176.028 176.600 0.386 0.000 0.958 1094 E CA -1.102 55.442 56.400 0.240 0.000 0.821 1094 E CB 1.611 31.463 29.700 0.254 0.000 1.269 1094 E HN 0.611 nan 8.360 nan 0.000 0.413 1095 T N -1.012 113.734 114.554 0.320 0.000 2.795 1095 T HA 0.513 4.862 4.350 -0.001 0.000 0.282 1095 T C -0.060 174.733 174.700 0.155 0.000 0.980 1095 T CA -0.848 61.405 62.100 0.255 0.000 1.012 1095 T CB 0.524 69.503 68.868 0.186 0.000 0.936 1095 T HN 0.172 nan 8.240 nan 0.000 0.457 1096 M N 3.327 122.986 119.600 0.099 0.000 2.023 1096 M HA 0.424 4.903 4.480 -0.001 0.000 0.325 1096 M C -0.263 176.043 176.300 0.009 0.000 0.963 1096 M CA -0.783 54.621 55.300 0.173 0.000 0.928 1096 M CB 1.279 34.164 32.600 0.474 0.000 1.429 1096 M HN 0.702 nan 8.290 nan 0.000 0.404 1097 K N 2.388 122.787 120.400 -0.001 0.000 2.090 1097 K HA 0.345 4.665 4.320 -0.001 0.000 0.249 1097 K C -0.182 176.388 176.600 -0.050 0.000 0.995 1097 K CA -0.421 55.834 56.287 -0.055 0.000 0.914 1097 K CB 1.059 33.538 32.500 -0.034 0.000 1.057 1097 K HN 0.467 nan 8.250 nan 0.000 0.462 1098 K N 1.967 122.316 120.400 -0.085 0.000 2.524 1098 K HA -0.145 4.175 4.320 -0.001 0.000 0.279 1098 K C -0.504 176.085 176.600 -0.019 0.000 0.993 1098 K CA 1.091 57.329 56.287 -0.082 0.000 1.030 1098 K CB 0.174 32.624 32.500 -0.084 0.000 0.891 1098 K HN 0.683 nan 8.250 nan 0.000 0.488 1099 Q N -0.276 119.542 119.800 0.029 0.000 2.342 1099 Q HA -0.217 4.123 4.340 -0.001 0.000 0.196 1099 Q C -0.907 175.217 176.000 0.207 0.000 0.629 1099 Q CA 1.253 57.113 55.803 0.095 0.000 1.365 1099 Q CB -1.229 27.477 28.738 -0.054 0.000 1.406 1099 Q HN 0.730 nan 8.270 nan 0.000 0.840 1100 D N 0.193 120.687 120.400 0.157 0.000 2.302 1100 D HA 0.529 5.169 4.640 -0.001 0.000 0.248 1100 D C 0.554 177.048 176.300 0.322 0.000 1.094 1100 D CA 0.963 55.081 54.000 0.197 0.000 0.897 1100 D CB 1.175 42.060 40.800 0.141 0.000 1.200 1100 D HN 0.287 nan 8.370 nan 0.000 0.429 1101 G N 0.386 109.403 108.800 0.362 0.000 3.015 1101 G HA2 0.642 4.602 3.960 -0.001 0.000 0.281 1101 G HA3 0.642 4.602 3.960 -0.001 0.000 0.281 1101 G C -1.776 173.324 174.900 0.334 0.000 1.386 1101 G CA -0.553 44.810 45.100 0.438 0.000 0.959 1101 G HN 0.442 nan 8.290 nan 0.000 0.522 1102 Y N -1.166 119.299 120.300 0.274 0.000 2.465 1102 Y HA 0.365 4.914 4.550 -0.001 0.000 0.323 1102 Y C -1.957 174.063 175.900 0.199 0.000 1.191 1102 Y CA -1.092 57.132 58.100 0.207 0.000 1.082 1102 Y CB 2.352 40.906 38.460 0.157 0.000 1.334 1102 Y HN 0.685 nan 8.280 nan 0.000 0.449 1103 Y N 6.768 127.362 120.300 0.490 0.000 2.369 1103 Y HA 0.679 5.229 4.550 -0.001 0.000 0.337 1103 Y C -1.310 174.745 175.900 0.260 0.000 0.961 1103 Y CA -0.885 57.385 58.100 0.282 0.000 1.186 1103 Y CB 0.475 39.045 38.460 0.183 0.000 1.139 1103 Y HN 0.406 nan 8.280 nan 0.000 0.494 1104 I N 6.351 126.545 120.570 -0.627 0.000 2.404 1104 I HA 0.510 4.680 4.170 -0.001 0.000 0.293 1104 I C 0.713 176.390 176.117 -0.735 0.000 0.992 1104 I CA -0.783 60.209 61.300 -0.514 0.000 1.149 1104 I CB 1.608 39.403 38.000 -0.342 0.000 1.315 1104 I HN 0.805 nan 8.210 nan 0.000 0.446 1105 G N 4.222 112.793 108.800 -0.382 0.000 2.522 1105 G HA2 0.287 4.247 3.960 -0.001 0.000 0.304 1105 G HA3 0.287 4.247 3.960 -0.001 0.000 0.304 1105 G C -0.528 174.312 174.900 -0.100 0.000 1.210 1105 G CA -0.691 44.314 45.100 -0.157 0.000 0.960 1105 G HN 0.662 nan 8.290 nan 0.000 0.497 1106 K N -0.132 120.245 120.400 -0.038 0.000 2.561 1106 K HA -0.030 4.289 4.320 -0.001 0.000 0.280 1106 K C 0.321 176.904 176.600 -0.029 0.000 0.975 1106 K CA 1.276 57.527 56.287 -0.060 0.000 1.024 1106 K CB 0.018 32.493 32.500 -0.043 0.000 0.883 1106 K HN 0.757 nan 8.250 nan 0.000 0.496 1107 E N -0.342 119.863 120.200 0.009 0.000 4.028 1107 E HA -0.200 4.149 4.350 -0.001 0.000 0.343 1107 E C -0.688 176.019 176.600 0.178 0.000 0.700 1107 E CA 1.164 57.663 56.400 0.165 0.000 1.288 1107 E CB -1.656 28.099 29.700 0.092 0.000 1.677 1107 E HN 0.899 nan 8.360 nan 0.000 0.424 1108 T N -1.045 113.552 114.554 0.072 0.000 2.834 1108 T HA 0.222 4.572 4.350 -0.001 0.000 0.298 1108 T C 1.096 175.798 174.700 0.002 0.000 0.966 1108 T CA -0.590 61.508 62.100 -0.003 0.000 1.141 1108 T CB 1.457 70.285 68.868 -0.066 0.000 0.905 1108 T HN -0.070 nan 8.240 nan 0.000 0.535 1109 K N 2.658 122.965 120.400 -0.155 0.000 1.985 1109 K HA -0.041 4.279 4.320 -0.001 0.000 0.210 1109 K C 0.134 176.483 176.600 -0.418 0.000 1.047 1109 K CA 1.550 57.590 56.287 -0.411 0.000 0.932 1109 K CB -0.343 31.926 32.500 -0.384 0.000 0.716 1109 K HN 0.814 nan 8.250 nan 0.000 0.439 1110 H N -1.185 117.827 119.070 -0.097 0.000 2.658 1110 H HA 0.347 4.903 4.556 -0.001 0.000 0.337 1110 H C -1.212 174.033 175.328 -0.138 0.000 1.009 1110 H CA -0.589 55.411 56.048 -0.080 0.000 1.231 1110 H CB 1.820 31.524 29.762 -0.095 0.000 1.508 1110 H HN -0.265 nan 8.280 nan 0.000 0.517 1111 V N 4.786 124.662 119.914 -0.063 0.000 2.326 1111 V HA 0.391 4.511 4.120 -0.001 0.000 0.281 1111 V C -0.096 175.714 176.094 -0.472 0.000 1.015 1111 V CA -0.717 61.400 62.300 -0.305 0.000 0.823 1111 V CB 0.680 32.319 31.823 -0.306 0.000 1.009 1111 V HN 0.701 nan 8.190 nan 0.000 0.436 1112 R N 4.377 124.581 120.500 -0.493 0.000 2.393 1112 R HA 0.659 4.998 4.340 -0.001 0.000 0.310 1112 R C -1.367 174.584 176.300 -0.582 0.000 0.968 1112 R CA -0.435 55.425 56.100 -0.401 0.000 0.867 1112 R CB 1.827 32.032 30.300 -0.159 0.000 1.124 1112 R HN 0.468 nan 8.270 nan 0.000 0.450 1113 F N 0.788 120.673 119.950 -0.108 0.000 2.450 1113 F HA 0.457 4.984 4.527 -0.001 0.000 0.332 1113 F C 0.603 176.464 175.800 0.101 0.000 1.093 1113 F CA -0.496 57.418 58.000 -0.142 0.000 1.003 1113 F CB 2.044 40.876 39.000 -0.280 0.000 1.151 1113 F HN 0.508 nan 8.300 nan 0.000 0.474 1114 S N 0.231 116.192 115.700 0.435 0.000 2.550 1114 S HA 0.785 5.255 4.470 -0.001 0.000 0.270 1114 S C -1.191 173.659 174.600 0.417 0.000 1.145 1114 S CA -0.905 57.530 58.200 0.392 0.000 0.852 1114 S CB 1.618 65.017 63.200 0.332 0.000 1.119 1114 S HN 0.424 nan 8.310 nan 0.000 0.465 1115 S N 0.740 116.607 115.700 0.277 0.000 2.621 1115 S HA 0.460 4.929 4.470 -0.001 0.000 0.302 1115 S C 0.728 175.428 174.600 0.168 0.000 1.093 1115 S CA -0.758 57.525 58.200 0.139 0.000 1.017 1115 S CB 1.377 64.618 63.200 0.070 0.000 1.077 1115 S HN 0.913 nan 8.310 nan 0.000 0.517 1116 E N 0.036 120.272 120.200 0.060 0.000 2.481 1116 E HA 0.165 4.514 4.350 -0.001 0.000 0.198 1116 E C -0.175 176.476 176.600 0.085 0.000 1.027 1116 E CA -0.094 56.398 56.400 0.152 0.000 0.900 1116 E CB 0.081 29.844 29.700 0.106 0.000 0.993 1116 E HN 0.369 nan 8.360 nan 0.000 0.482 1117 N N 0.517 119.243 118.700 0.043 0.000 2.655 1117 N HA 0.185 4.925 4.740 -0.001 0.000 0.277 1117 N C -2.557 172.963 175.510 0.017 0.000 1.177 1117 N CA -1.847 51.219 53.050 0.026 0.000 0.882 1117 N CB 1.926 40.415 38.487 0.004 0.000 1.481 1117 N HN -0.262 nan 8.380 nan 0.000 0.547 1118 P HA -0.097 nan 4.420 nan 0.000 0.221 1118 P C 0.649 177.955 177.300 0.009 0.000 1.145 1118 P CA 0.806 63.920 63.100 0.024 0.000 0.795 1118 P CB 0.377 32.094 31.700 0.030 0.000 0.775 1119 D N -0.954 119.449 120.400 0.004 0.000 2.149 1119 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 1119 D C 0.501 176.792 176.300 -0.015 0.000 0.972 1119 D CA 0.956 54.955 54.000 -0.002 0.000 0.835 1119 D CB -0.123 40.677 40.800 -0.000 0.000 0.966 1119 D HN 0.058 nan 8.370 nan 0.000 0.476 1120 N N 0.561 119.246 118.700 -0.024 0.000 2.813 1120 N HA 0.183 4.922 4.740 -0.001 0.000 0.282 1120 N C -2.736 172.734 175.510 -0.066 0.000 1.748 1120 N CA -1.636 51.385 53.050 -0.047 0.000 0.860 1120 N CB 1.290 39.748 38.487 -0.048 0.000 1.204 1120 N HN -0.084 nan 8.380 nan 0.000 0.490 1121 P HA 0.096 nan 4.420 nan 0.000 0.268 1121 P C -0.585 176.622 177.300 -0.154 0.000 1.208 1121 P CA -0.247 62.810 63.100 -0.071 0.000 0.777 1121 P CB 0.858 32.537 31.700 -0.036 0.000 0.875 1122 A N 3.203 125.910 122.820 -0.189 0.000 2.366 1122 A HA 0.255 4.575 4.320 -0.001 0.000 0.272 1122 A C 0.325 177.641 177.584 -0.446 0.000 1.135 1122 A CA -0.439 51.354 52.037 -0.407 0.000 0.804 1122 A CB -0.034 18.633 19.000 -0.554 0.000 1.064 1122 A HN 0.410 nan 8.150 nan 0.000 0.499 1123 K N 3.027 123.094 120.400 -0.555 0.000 2.354 1123 K HA 0.295 4.615 4.320 -0.001 0.000 0.257 1123 K C -1.597 174.753 176.600 -0.418 0.000 1.062 1123 K CA 0.212 56.199 56.287 -0.500 0.000 0.971 1123 K CB 0.759 32.677 32.500 -0.970 0.000 1.305 1123 K HN 0.608 nan 8.250 nan 0.000 0.449 1124 F N 2.484 122.417 119.950 -0.028 0.000 2.413 1124 F HA 0.107 4.633 4.527 -0.001 0.000 0.359 1124 F C 0.328 176.181 175.800 0.088 0.000 1.122 1124 F CA -0.874 57.088 58.000 -0.064 0.000 1.160 1124 F CB 0.364 39.140 39.000 -0.375 0.000 1.146 1124 F HN 0.425 nan 8.300 nan 0.000 0.514 1125 Y N 6.347 126.770 120.300 0.204 0.000 2.383 1125 Y HA 0.510 5.060 4.550 -0.001 0.000 0.344 1125 Y C -0.394 175.539 175.900 0.055 0.000 0.986 1125 Y CA -1.619 56.574 58.100 0.154 0.000 1.175 1125 Y CB 0.341 38.877 38.460 0.127 0.000 1.152 1125 Y HN 0.495 nan 8.280 nan 0.000 0.511 1126 I N 2.397 122.687 120.570 -0.467 0.000 2.562 1126 I HA 0.674 4.844 4.170 -0.001 0.000 0.301 1126 I C -0.652 175.228 176.117 -0.394 0.000 1.003 1126 I CA -0.670 60.447 61.300 -0.304 0.000 1.127 1126 I CB 2.238 40.150 38.000 -0.148 0.000 1.304 1126 I HN 0.422 nan 8.210 nan 0.000 0.446 1127 S N 5.255 120.844 115.700 -0.185 0.000 2.718 1127 S HA 0.535 5.005 4.470 -0.001 0.000 0.294 1127 S C -0.954 173.631 174.600 -0.025 0.000 1.157 1127 S CA -0.490 57.650 58.200 -0.100 0.000 1.121 1127 S CB 0.388 63.537 63.200 -0.085 0.000 1.015 1127 S HN 0.960 nan 8.310 nan 0.000 0.479 1128 C N 5.482 124.787 119.300 0.008 0.000 2.355 1128 C HA 0.922 5.381 4.460 -0.001 0.000 0.332 1128 C C -0.391 174.571 174.990 -0.047 0.000 1.255 1128 C CA 0.051 59.056 59.018 -0.021 0.000 1.792 1128 C CB 0.093 27.861 27.740 0.047 0.000 2.300 1128 C HN 0.743 nan 8.230 nan 0.000 0.515 1129 V N 6.453 126.319 119.914 -0.080 0.000 3.049 1129 V HA 0.478 4.598 4.120 -0.001 0.000 0.309 1129 V C -2.363 173.674 176.094 -0.096 0.000 1.148 1129 V CA -1.491 60.765 62.300 -0.074 0.000 0.990 1129 V CB 2.501 34.302 31.823 -0.037 0.000 1.039 1129 V HN 0.737 nan 8.190 nan 0.000 0.430 1130 P HA 0.352 nan 4.420 nan 0.000 0.268 1130 P C -1.130 176.061 177.300 -0.180 0.000 1.204 1130 P CA 0.259 63.294 63.100 -0.108 0.000 0.768 1130 P CB 0.581 32.246 31.700 -0.058 0.000 0.842 1131 A N 2.827 125.539 122.820 -0.179 0.000 2.374 1131 A HA 0.478 4.798 4.320 -0.001 0.000 0.305 1131 A C 0.064 177.574 177.584 -0.124 0.000 1.053 1131 A CA -0.376 51.554 52.037 -0.178 0.000 0.726 1131 A CB 0.710 19.698 19.000 -0.019 0.000 1.229 1131 A HN 0.580 nan 8.150 nan 0.000 0.431 1132 H N 0.790 119.902 119.070 0.070 0.000 2.582 1132 H HA 0.117 4.673 4.556 -0.001 0.000 0.269 1132 H C 0.294 175.659 175.328 0.061 0.000 0.962 1132 H CA 0.879 56.958 56.048 0.051 0.000 1.230 1132 H CB 0.240 30.037 29.762 0.060 0.000 1.445 1132 H HN 0.747 nan 8.280 nan 0.000 0.528 1133 H N 0.840 119.935 119.070 0.042 0.000 2.679 1133 H HA 0.368 4.924 4.556 -0.001 0.000 0.367 1133 H C -0.617 174.614 175.328 -0.161 0.000 1.162 1133 H CA -0.668 55.321 56.048 -0.098 0.000 1.181 1133 H CB 2.427 32.074 29.762 -0.193 0.000 1.693 1133 H HN 0.014 nan 8.280 nan 0.000 0.538 1134 K N 4.292 124.257 120.400 -0.725 0.000 2.263 1134 K HA 0.237 4.556 4.320 -0.001 0.000 0.272 1134 K C -1.456 174.940 176.600 -0.341 0.000 1.033 1134 K CA -0.387 55.682 56.287 -0.363 0.000 0.884 1134 K CB 0.429 32.771 32.500 -0.265 0.000 1.107 1134 K HN 0.401 nan 8.250 nan 0.000 0.460 1135 Y N 3.631 124.054 120.300 0.205 0.000 2.534 1135 Y HA 0.364 4.913 4.550 -0.001 0.000 0.329 1135 Y C -1.718 174.328 175.900 0.244 0.000 1.154 1135 Y CA -2.238 56.013 58.100 0.252 0.000 1.192 1135 Y CB 1.063 39.672 38.460 0.247 0.000 1.275 1135 Y HN 0.587 nan 8.280 nan 0.000 0.491 1136 P HA 0.004 nan 4.420 nan 0.000 0.271 1136 P C -1.111 176.406 177.300 0.362 0.000 1.218 1136 P CA -0.198 63.068 63.100 0.276 0.000 0.780 1136 P CB 0.713 32.538 31.700 0.209 0.000 0.901 1137 N N 0.816 119.682 118.700 0.278 0.000 2.518 1137 N HA 0.257 4.996 4.740 -0.001 0.000 0.266 1137 N C -0.306 175.450 175.510 0.411 0.000 1.196 1137 N CA -0.163 53.089 53.050 0.335 0.000 0.947 1137 N CB 0.936 39.536 38.487 0.188 0.000 1.098 1137 N HN 0.310 nan 8.380 nan 0.000 0.450 1138 V N 0.447 120.658 119.914 0.494 0.000 2.668 1138 V HA 0.352 4.471 4.120 -0.001 0.000 0.304 1138 V C -0.390 175.639 176.094 -0.109 0.000 1.071 1138 V CA -1.013 61.419 62.300 0.219 0.000 0.894 1138 V CB 1.697 33.612 31.823 0.152 0.000 1.008 1138 V HN 0.665 nan 8.190 nan 0.000 0.425 1139 K N 5.754 125.839 120.400 -0.525 0.000 2.270 1139 K HA 0.635 4.954 4.320 -0.001 0.000 0.276 1139 K C -0.950 175.436 176.600 -0.358 0.000 1.023 1139 K CA -0.466 55.251 56.287 -0.949 0.000 0.955 1139 K CB 0.932 32.964 32.500 -0.780 0.000 0.975 1139 K HN 0.815 nan 8.250 nan 0.000 0.471 1140 I N 2.414 122.834 120.570 -0.251 0.000 2.436 1140 I HA 0.197 4.366 4.170 -0.001 0.000 0.289 1140 I C -0.760 175.287 176.117 -0.116 0.000 1.010 1140 I CA -0.728 60.484 61.300 -0.146 0.000 1.098 1140 I CB 2.210 40.153 38.000 -0.095 0.000 1.266 1140 I HN 0.490 nan 8.210 nan 0.000 0.434 1141 S N 5.178 120.794 115.700 -0.140 0.000 2.502 1141 S HA 0.353 4.823 4.470 -0.001 0.000 0.304 1141 S C 1.072 175.591 174.600 -0.135 0.000 1.097 1141 S CA -0.678 57.467 58.200 -0.092 0.000 1.045 1141 S CB 1.659 64.822 63.200 -0.061 0.000 1.019 1141 S HN 0.542 nan 8.310 nan 0.000 0.481 1142 I N 1.727 122.237 120.570 -0.100 0.000 2.191 1142 I HA -0.327 3.842 4.170 -0.001 0.000 0.248 1142 I C 1.818 177.918 176.117 -0.028 0.000 1.061 1142 I CA 1.587 62.845 61.300 -0.070 0.000 1.329 1142 I CB -1.181 36.785 38.000 -0.056 0.000 1.024 1142 I HN 0.526 nan 8.210 nan 0.000 0.423 1143 D N 1.603 121.981 120.400 -0.037 0.000 2.242 1143 D HA -0.279 4.360 4.640 -0.001 0.000 0.193 1143 D C 1.975 178.243 176.300 -0.054 0.000 1.005 1143 D CA 2.164 56.144 54.000 -0.032 0.000 0.856 1143 D CB -0.795 39.985 40.800 -0.033 0.000 1.001 1143 D HN 0.776 nan 8.370 nan 0.000 0.452 1144 E N 0.832 120.988 120.200 -0.073 0.000 2.448 1144 E HA -0.138 4.212 4.350 -0.001 0.000 0.203 1144 E C 0.574 177.110 176.600 -0.106 0.000 1.046 1144 E CA 0.506 56.856 56.400 -0.084 0.000 0.871 1144 E CB -0.346 29.300 29.700 -0.089 0.000 0.790 1144 E HN 0.368 nan 8.360 nan 0.000 0.545 1145 I N 2.270 122.770 120.570 -0.117 0.000 2.359 1145 I HA 0.108 4.278 4.170 -0.001 0.000 0.294 1145 I C 0.055 176.072 176.117 -0.167 0.000 0.987 1145 I CA -0.902 60.311 61.300 -0.145 0.000 1.225 1145 I CB 1.763 39.671 38.000 -0.154 0.000 1.366 1145 I HN -0.033 nan 8.210 nan 0.000 0.466 1146 T N 3.856 118.295 114.554 -0.192 0.000 2.811 1146 T HA 0.339 4.689 4.350 -0.001 0.000 0.309 1146 T C -2.163 172.345 174.700 -0.321 0.000 1.005 1146 T CA -1.918 60.056 62.100 -0.210 0.000 0.955 1146 T CB 0.271 69.051 68.868 -0.148 0.000 0.970 1146 T HN 0.343 nan 8.240 nan 0.000 0.496 1147 P HA 0.096 nan 4.420 nan 0.000 0.264 1147 P C -0.297 176.798 177.300 -0.342 0.000 1.236 1147 P CA -0.467 62.190 63.100 -0.739 0.000 0.811 1147 P CB 0.356 31.322 31.700 -1.224 0.000 0.840 1148 M N 4.822 124.284 119.600 -0.230 0.000 3.042 1148 M HA 0.067 4.547 4.480 -0.001 0.000 0.283 1148 M C 0.471 176.728 176.300 -0.073 0.000 1.473 1148 M CA -0.537 54.691 55.300 -0.121 0.000 1.583 1148 M CB -1.138 31.413 32.600 -0.082 0.000 1.221 1148 M HN 0.293 nan 8.290 nan 0.000 0.518 1149 E N 2.172 122.331 120.200 -0.068 0.000 2.373 1149 E HA 0.572 4.922 4.350 -0.001 0.000 0.263 1149 E C -0.288 176.308 176.600 -0.006 0.000 1.073 1149 E CA -0.388 55.999 56.400 -0.023 0.000 0.894 1149 E CB 0.650 30.338 29.700 -0.019 0.000 1.008 1149 E HN 0.647 nan 8.360 nan 0.000 0.420 1150 T N -1.332 113.231 114.554 0.015 0.000 2.637 1150 T HA 0.637 4.987 4.350 -0.001 0.000 0.303 1150 T C 0.396 175.113 174.700 0.029 0.000 1.288 1150 T CA -0.436 61.673 62.100 0.016 0.000 1.040 1150 T CB 0.812 69.690 68.868 0.016 0.000 1.644 1150 T HN 1.334 nan 8.240 nan 0.000 0.480 1151 G N 0.143 108.958 108.800 0.025 0.000 2.814 1151 G HA2 0.267 4.226 3.960 -0.001 0.000 0.677 1151 G HA3 0.267 4.226 3.960 -0.001 0.000 0.677 1151 G C -1.121 173.795 174.900 0.026 0.000 1.429 1151 G CA 0.107 45.227 45.100 0.033 0.000 0.868 1151 G HN 1.233 nan 8.290 nan 0.000 0.553 1152 D N -0.110 120.306 120.400 0.028 0.000 2.947 1152 D HA 0.617 5.257 4.640 -0.001 0.000 0.224 1152 D C -0.840 175.480 176.300 0.033 0.000 1.230 1152 D CA -1.137 52.877 54.000 0.023 0.000 0.871 1152 D CB 2.101 42.907 40.800 0.010 0.000 1.671 1152 D HN 0.169 nan 8.370 nan 0.000 0.507 1153 P HA -0.145 nan 4.420 nan 0.000 0.224 1153 P C 1.288 178.611 177.300 0.038 0.000 1.142 1153 P CA 0.413 63.536 63.100 0.038 0.000 0.778 1153 P CB 0.456 32.173 31.700 0.028 0.000 0.764 1154 L N 0.291 121.530 121.223 0.027 0.000 2.313 1154 L HA 0.037 4.376 4.340 -0.001 0.000 0.214 1154 L C 1.431 178.315 176.870 0.023 0.000 1.119 1154 L CA 1.699 56.551 54.840 0.020 0.000 0.809 1154 L CB -0.860 41.204 42.059 0.008 0.000 0.933 1154 L HN -0.005 nan 8.230 nan 0.000 0.449 1155 T N -3.291 111.280 114.554 0.027 0.000 3.228 1155 T HA 0.281 4.630 4.350 -0.001 0.000 0.278 1155 T C 0.681 175.433 174.700 0.086 0.000 1.014 1155 T CA -0.348 61.763 62.100 0.018 0.000 0.904 1155 T CB -0.425 68.425 68.868 -0.029 0.000 1.110 1155 T HN 0.164 nan 8.240 nan 0.000 0.541 1156 L N 1.399 122.695 121.223 0.122 0.000 3.829 1156 L HA -0.220 4.119 4.340 -0.001 0.000 0.440 1156 L C 0.249 177.261 176.870 0.235 0.000 1.192 1156 L CA 0.740 55.691 54.840 0.185 0.000 0.848 1156 L CB -2.263 39.957 42.059 0.267 0.000 1.744 1156 L HN 0.645 nan 8.230 nan 0.000 0.920 1157 N N -0.534 118.260 118.700 0.157 0.000 2.387 1157 N HA 0.064 4.804 4.740 -0.001 0.000 0.259 1157 N C 0.217 175.790 175.510 0.106 0.000 1.369 1157 N CA -0.485 52.665 53.050 0.167 0.000 0.867 1157 N CB 0.453 39.031 38.487 0.153 0.000 1.341 1157 N HN 0.494 nan 8.380 nan 0.000 0.495 1158 Q N 2.608 122.455 119.800 0.078 0.000 2.301 1158 Q HA 0.092 4.432 4.340 -0.001 0.000 0.262 1158 Q C -0.271 175.762 176.000 0.053 0.000 1.168 1158 Q CA 0.150 55.985 55.803 0.054 0.000 0.908 1158 Q CB 0.153 28.915 28.738 0.039 0.000 1.348 1158 Q HN 0.482 nan 8.270 nan 0.000 0.441 1159 R N 1.762 122.301 120.500 0.066 0.000 2.774 1159 R HA 0.628 4.967 4.340 -0.001 0.000 0.272 1159 R C -1.062 175.288 176.300 0.083 0.000 1.000 1159 R CA -1.125 55.021 56.100 0.076 0.000 0.906 1159 R CB 1.412 31.779 30.300 0.112 0.000 1.227 1159 R HN 0.220 nan 8.270 nan 0.000 0.468 1160 K N 2.617 123.087 120.400 0.117 0.000 2.339 1160 K HA 0.387 4.706 4.320 -0.001 0.000 0.264 1160 K C -0.196 176.545 176.600 0.236 0.000 0.986 1160 K CA -0.651 55.721 56.287 0.141 0.000 0.866 1160 K CB 1.681 34.317 32.500 0.226 0.000 1.103 1160 K HN 0.583 nan 8.250 nan 0.000 0.441 1161 I N -0.226 120.424 120.570 0.133 0.000 2.385 1161 I HA 0.408 4.578 4.170 -0.001 0.000 0.294 1161 I C -1.173 175.051 176.117 0.179 0.000 0.988 1161 I CA -0.814 60.627 61.300 0.236 0.000 1.265 1161 I CB 0.588 38.694 38.000 0.176 0.000 1.388 1161 I HN 0.406 nan 8.210 nan 0.000 0.480 1162 Y N 4.425 124.850 120.300 0.208 0.000 2.345 1162 Y HA 0.348 4.898 4.550 -0.001 0.000 0.331 1162 Y C -0.224 175.855 175.900 0.298 0.000 0.959 1162 Y CA -0.808 57.410 58.100 0.197 0.000 1.204 1162 Y CB 1.509 40.105 38.460 0.227 0.000 1.135 1162 Y HN 0.503 nan 8.280 nan 0.000 0.477 1163 Q N 3.938 123.879 119.800 0.235 0.000 2.307 1163 Q HA 0.093 4.433 4.340 -0.001 0.000 0.261 1163 Q C -0.214 175.896 176.000 0.182 0.000 1.051 1163 Q CA 0.299 56.231 55.803 0.216 0.000 0.911 1163 Q CB 0.663 29.365 28.738 -0.060 0.000 1.227 1163 Q HN 0.906 nan 8.270 nan 0.000 0.418 1164 Y N 0.966 121.303 120.300 0.061 0.000 2.259 1164 Y HA 0.089 4.639 4.550 -0.001 0.000 0.285 1164 Y C 0.982 176.918 175.900 0.061 0.000 1.130 1164 Y CA 0.027 58.160 58.100 0.055 0.000 1.144 1164 Y CB 0.639 39.124 38.460 0.042 0.000 1.093 1164 Y HN 0.401 nan 8.280 nan 0.000 0.507 1165 I N 2.070 122.770 120.570 0.217 0.000 2.276 1165 I HA 0.144 4.313 4.170 -0.001 0.000 0.290 1165 I C -0.486 175.707 176.117 0.126 0.000 1.109 1165 I CA 0.309 61.688 61.300 0.132 0.000 1.229 1165 I CB -0.971 37.108 38.000 0.132 0.000 1.452 1165 I HN 0.368 nan 8.210 nan 0.000 0.497 1166 H N 7.864 126.930 119.070 -0.006 0.000 3.046 1166 H HA 0.331 4.887 4.556 -0.001 0.000 0.361 1166 H C -2.486 172.811 175.328 -0.052 0.000 1.235 1166 H CA -1.419 54.634 56.048 0.008 0.000 1.146 1166 H CB 2.901 32.707 29.762 0.074 0.000 1.859 1166 H HN 0.008 nan 8.280 nan 0.000 0.548 1167 P HA -0.144 nan 4.420 nan 0.000 0.217 1167 P C 0.898 178.285 177.300 0.145 0.000 1.148 1167 P CA 1.299 64.396 63.100 -0.005 0.000 0.834 1167 P CB 0.369 32.003 31.700 -0.110 0.000 0.783 1168 N N -1.076 117.853 118.700 0.383 0.000 2.453 1168 N HA -0.078 4.662 4.740 -0.001 0.000 0.183 1168 N C 1.509 177.032 175.510 0.020 0.000 1.041 1168 N CA 0.987 54.099 53.050 0.104 0.000 0.900 1168 N CB -0.237 38.220 38.487 -0.049 0.000 0.961 1168 N HN 0.199 nan 8.380 nan 0.000 0.443 1169 V N -1.770 118.162 119.914 0.031 0.000 3.539 1169 V HA 0.319 4.438 4.120 -0.001 0.000 0.262 1169 V C 0.211 176.284 176.094 -0.035 0.000 1.381 1169 V CA 0.381 62.668 62.300 -0.020 0.000 1.060 1169 V CB 0.008 31.805 31.823 -0.044 0.000 0.842 1169 V HN 0.340 nan 8.190 nan 0.000 0.445 1170 C N -0.974 118.287 119.300 -0.065 0.000 3.253 1170 C HA 0.628 5.088 4.460 -0.001 0.000 0.342 1170 C C -0.676 174.129 174.990 -0.307 0.000 1.306 1170 C CA -0.806 58.119 59.018 -0.156 0.000 1.207 1170 C CB 0.816 28.465 27.740 -0.152 0.000 1.479 1170 C HN 0.560 nan 8.230 nan 0.000 0.469 1171 E N 1.309 121.243 120.200 -0.444 0.000 2.318 1171 E HA 0.734 5.083 4.350 -0.001 0.000 0.265 1171 E C -0.074 175.913 176.600 -1.022 0.000 1.069 1171 E CA -0.041 55.919 56.400 -0.734 0.000 0.893 1171 E CB 1.701 30.833 29.700 -0.947 0.000 1.076 1171 E HN 1.096 nan 8.360 nan 0.000 0.414 1172 S N -0.572 114.558 115.700 -0.950 0.000 2.565 1172 S HA 0.145 4.614 4.470 -0.001 0.000 0.274 1172 S C 0.180 174.691 174.600 -0.149 0.000 1.144 1172 S CA -0.928 56.981 58.200 -0.486 0.000 0.849 1172 S CB 0.292 63.268 63.200 -0.373 0.000 1.103 1172 S HN 0.643 nan 8.310 nan 0.000 0.455 1173 C N 1.400 120.812 119.300 0.187 0.000 2.453 1173 C HA 0.021 4.481 4.460 -0.001 0.000 0.277 1173 C C 2.247 177.268 174.990 0.051 0.000 1.262 1173 C CA 1.517 60.642 59.018 0.179 0.000 1.718 1173 C CB -1.491 26.338 27.740 0.149 0.000 2.031 1173 C HN 0.996 nan 8.230 nan 0.000 0.480 1174 Q N -1.877 117.944 119.800 0.034 0.000 1.925 1174 Q HA 0.252 4.592 4.340 -0.001 0.000 0.211 1174 Q C 0.300 176.316 176.000 0.025 0.000 0.698 1174 Q CA -0.340 55.473 55.803 0.016 0.000 0.840 1174 Q CB -0.494 28.250 28.738 0.010 0.000 1.218 1174 Q HN 0.363 nan 8.270 nan 0.000 0.432 1175 L N 2.619 123.872 121.223 0.050 0.000 2.506 1175 L HA 0.166 4.505 4.340 -0.001 0.000 0.281 1175 L C -0.822 176.074 176.870 0.044 0.000 1.228 1175 L CA 1.158 56.034 54.840 0.061 0.000 0.850 1175 L CB 0.651 42.779 42.059 0.116 0.000 1.110 1175 L HN 0.162 nan 8.230 nan 0.000 0.496 1176 Q N 6.155 125.980 119.800 0.042 0.000 2.263 1176 Q HA 0.466 4.805 4.340 -0.001 0.000 0.262 1176 Q C -1.357 174.560 176.000 -0.138 0.000 0.984 1176 Q CA -0.263 55.564 55.803 0.041 0.000 0.813 1176 Q CB 2.207 31.056 28.738 0.185 0.000 1.299 1176 Q HN 0.738 nan 8.270 nan 0.000 0.428 1177 M N 0.636 120.061 119.600 -0.292 0.000 2.572 1177 M HA 0.837 5.317 4.480 -0.001 0.000 0.299 1177 M C -0.138 175.575 176.300 -0.979 0.000 1.205 1177 M CA -0.812 54.093 55.300 -0.659 0.000 0.876 1177 M CB 2.878 35.310 32.600 -0.279 0.000 1.728 1177 M HN 0.697 nan 8.290 nan 0.000 0.458 1178 G N 0.675 108.519 108.800 -1.594 0.000 2.704 1178 G HA2 0.581 4.541 3.960 -0.001 0.000 0.293 1178 G HA3 0.581 4.541 3.960 -0.001 0.000 0.293 1178 G C -2.695 171.888 174.900 -0.529 0.000 1.421 1178 G CA -0.398 44.148 45.100 -0.923 0.000 0.870 1178 G HN 0.696 nan 8.290 nan 0.000 0.492 1179 Y N 0.930 121.167 120.300 -0.105 0.000 2.331 1179 Y HA 0.623 5.172 4.550 -0.001 0.000 0.334 1179 Y C -0.477 175.415 175.900 -0.013 0.000 0.960 1179 Y CA -0.605 57.411 58.100 -0.139 0.000 1.130 1179 Y CB 2.150 40.510 38.460 -0.167 0.000 1.164 1179 Y HN 0.508 nan 8.280 nan 0.000 0.458 1180 T N 7.453 121.998 114.554 -0.015 0.000 2.848 1180 T HA 0.472 4.821 4.350 -0.001 0.000 0.285 1180 T C -0.704 173.930 174.700 -0.109 0.000 0.995 1180 T CA -0.612 61.410 62.100 -0.129 0.000 0.970 1180 T CB 0.872 69.335 68.868 -0.674 0.000 0.976 1180 T HN 0.566 nan 8.240 nan 0.000 0.441 1181 I N 0.897 121.510 120.570 0.072 0.000 2.389 1181 I HA 0.517 4.687 4.170 -0.001 0.000 0.288 1181 I C -0.672 175.438 176.117 -0.012 0.000 0.999 1181 I CA -1.190 60.128 61.300 0.029 0.000 1.129 1181 I CB 1.114 39.154 38.000 0.068 0.000 1.288 1181 I HN 0.253 nan 8.210 nan 0.000 0.444 1182 L N 5.465 126.605 121.223 -0.140 0.000 2.369 1182 L HA 0.248 4.588 4.340 -0.001 0.000 0.279 1182 L C 0.804 177.609 176.870 -0.107 0.000 1.108 1182 L CA 0.581 55.311 54.840 -0.184 0.000 0.852 1182 L CB 0.778 42.512 42.059 -0.543 0.000 1.169 1182 L HN 0.797 nan 8.230 nan 0.000 0.452 1183 E N 6.509 126.688 120.200 -0.035 0.000 2.392 1183 E HA 0.133 4.482 4.350 -0.001 0.000 0.264 1183 E C -2.228 174.362 176.600 -0.016 0.000 1.024 1183 E CA -1.589 54.804 56.400 -0.011 0.000 0.903 1183 E CB 1.037 30.745 29.700 0.013 0.000 0.963 1183 E HN 0.279 nan 8.360 nan 0.000 0.432 1184 P HA -0.053 nan 4.420 nan 0.000 0.261 1184 P C 0.156 177.461 177.300 0.008 0.000 1.165 1184 P CA 1.522 64.622 63.100 -0.001 0.000 0.759 1184 P CB 0.270 31.973 31.700 0.006 0.000 0.772 1185 G N 1.176 109.983 108.800 0.012 0.000 2.141 1185 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.242 1185 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.242 1185 G C 0.134 175.056 174.900 0.038 0.000 0.982 1185 G CA -0.052 45.062 45.100 0.023 0.000 0.662 1185 G HN 0.608 nan 8.290 nan 0.000 0.527 1186 S N -1.275 114.444 115.700 0.031 0.000 2.595 1186 S HA 0.871 5.340 4.470 -0.001 0.000 0.281 1186 S C 0.364 174.988 174.600 0.040 0.000 1.117 1186 S CA 0.170 58.407 58.200 0.062 0.000 0.873 1186 S CB 2.147 65.381 63.200 0.056 0.000 1.108 1186 S HN 1.695 nan 8.310 nan 0.000 0.477 1187 A N 0.618 123.502 122.820 0.106 0.000 2.449 1187 A HA 0.382 4.701 4.320 -0.001 0.000 0.238 1187 A C -1.032 176.661 177.584 0.182 0.000 1.009 1187 A CA -0.468 51.641 52.037 0.120 0.000 1.136 1187 A CB -0.124 18.904 19.000 0.047 0.000 1.152 1187 A HN 0.675 nan 8.150 nan 0.000 0.469 1188 W N -0.201 121.211 121.300 0.187 0.000 2.655 1188 W HA 0.551 5.211 4.660 -0.001 0.000 0.358 1188 W C 0.451 177.104 176.519 0.224 0.000 1.100 1188 W CA -0.646 56.807 57.345 0.181 0.000 1.195 1188 W CB 1.147 30.660 29.460 0.088 0.000 1.403 1188 W HN 0.143 nan 8.180 nan 0.000 0.589 1189 N N 0.779 119.822 118.700 0.573 0.000 2.291 1189 N HA 0.130 4.869 4.740 -0.001 0.000 0.244 1189 N C -0.527 175.135 175.510 0.254 0.000 1.216 1189 N CA 0.207 53.486 53.050 0.381 0.000 0.879 1189 N CB 1.300 39.941 38.487 0.256 0.000 1.167 1189 N HN 0.350 nan 8.380 nan 0.000 0.515 1201 E N 2.477 122.630 120.200 -0.078 0.000 2.359 1201 E HA 0.939 5.288 4.350 -0.001 0.000 0.266 1201 E C -1.049 175.518 176.600 -0.055 0.000 0.920 1201 E CA -1.052 55.301 56.400 -0.078 0.000 0.788 1201 E CB 2.529 32.133 29.700 -0.161 0.000 1.279 1201 E HN 0.703 nan 8.360 nan 0.000 0.438 1202 A N 1.678 124.448 122.820 -0.083 0.000 2.381 1202 A HA 0.592 4.911 4.320 -0.001 0.000 0.299 1202 A C -1.829 175.703 177.584 -0.086 0.000 1.049 1202 A CA -0.533 51.377 52.037 -0.212 0.000 0.715 1202 A CB 0.516 19.089 19.000 -0.713 0.000 1.222 1202 A HN 0.474 nan 8.150 nan 0.000 0.428 1203 Y N 0.509 120.664 120.300 -0.242 0.000 2.420 1203 Y HA 0.629 5.179 4.550 -0.001 0.000 0.334 1203 Y C 0.151 175.893 175.900 -0.264 0.000 1.094 1203 Y CA -1.005 56.952 58.100 -0.237 0.000 1.126 1203 Y CB 2.234 40.470 38.460 -0.375 0.000 1.217 1203 Y HN 0.545 nan 8.280 nan 0.000 0.462 1204 V N 4.579 124.383 119.914 -0.184 0.000 2.569 1204 V HA 0.492 4.611 4.120 -0.001 0.000 0.301 1204 V C -1.846 174.184 176.094 -0.106 0.000 1.044 1204 V CA -0.777 61.427 62.300 -0.160 0.000 0.874 1204 V CB 0.712 32.211 31.823 -0.539 0.000 1.002 1204 V HN 0.656 nan 8.190 nan 0.000 0.424 1205 Y N 7.664 128.029 120.300 0.108 0.000 2.361 1205 Y HA 0.794 5.343 4.550 -0.001 0.000 0.332 1205 Y C 0.128 176.120 175.900 0.153 0.000 1.101 1205 Y CA -0.311 57.828 58.100 0.064 0.000 1.137 1205 Y CB 1.647 40.065 38.460 -0.070 0.000 1.207 1205 Y HN 0.770 nan 8.280 nan 0.000 0.463 1206 F N -1.878 118.189 119.950 0.196 0.000 2.985 1206 F HA 0.543 5.069 4.527 -0.001 0.000 0.322 1206 F C -0.867 174.996 175.800 0.106 0.000 1.187 1206 F CA -1.827 56.233 58.000 0.099 0.000 0.910 1206 F CB 0.739 39.730 39.000 -0.015 0.000 1.411 1206 F HN 0.262 nan 8.300 nan 0.000 0.492 1207 D N 1.408 121.986 120.400 0.298 0.000 2.737 1207 D HA -0.138 4.501 4.640 -0.001 0.000 0.238 1207 D C -0.817 175.540 176.300 0.096 0.000 1.157 1207 D CA 1.526 55.632 54.000 0.178 0.000 0.694 1207 D CB -0.702 40.205 40.800 0.178 0.000 1.021 1207 D HN 0.788 nan 8.370 nan 0.000 0.420 1208 M N -2.231 117.432 119.600 0.106 0.000 2.501 1208 M HA 0.539 5.018 4.480 -0.001 0.000 0.293 1208 M C -0.089 176.252 176.300 0.069 0.000 1.192 1208 M CA -1.053 54.305 55.300 0.097 0.000 0.886 1208 M CB 2.386 35.058 32.600 0.119 0.000 1.710 1208 M HN -0.349 nan 8.290 nan 0.000 0.457 1209 E N 1.971 122.204 120.200 0.056 0.000 2.459 1209 E HA -0.092 4.257 4.350 -0.001 0.000 0.264 1209 E C 0.472 177.091 176.600 0.032 0.000 1.055 1209 E CA 0.451 56.874 56.400 0.039 0.000 0.957 1209 E CB 0.679 30.398 29.700 0.032 0.000 0.952 1209 E HN 0.927 nan 8.360 nan 0.000 0.448 1210 E N 1.325 121.540 120.200 0.025 0.000 2.160 1210 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 1210 E C 0.275 176.881 176.600 0.011 0.000 0.991 1210 E CA 1.273 57.685 56.400 0.019 0.000 0.810 1210 E CB 0.284 29.994 29.700 0.016 0.000 0.742 1210 E HN 0.323 nan 8.360 nan 0.000 0.466 1211 D N 0.157 120.563 120.400 0.010 0.000 2.367 1211 D HA -0.023 4.617 4.640 -0.001 0.000 0.207 1211 D C 0.466 176.767 176.300 0.001 0.000 1.034 1211 D CA 0.543 54.546 54.000 0.004 0.000 0.861 1211 D CB 0.258 41.062 40.800 0.007 0.000 0.943 1211 D HN 0.215 nan 8.370 nan 0.000 0.515 1212 T N -0.022 114.535 114.554 0.007 0.000 2.913 1212 T HA 0.456 4.806 4.350 -0.001 0.000 0.297 1212 T C 0.335 175.013 174.700 -0.036 0.000 1.029 1212 T CA -0.712 61.391 62.100 0.004 0.000 1.104 1212 T CB 1.342 70.229 68.868 0.032 0.000 0.964 1212 T HN 0.107 nan 8.240 nan 0.000 0.532 1213 R N 1.543 122.004 120.500 -0.065 0.000 2.698 1213 R HA 0.685 5.025 4.340 -0.001 0.000 0.275 1213 R C -1.242 174.919 176.300 -0.231 0.000 1.001 1213 R CA -1.205 54.795 56.100 -0.166 0.000 0.896 1213 R CB 1.085 31.273 30.300 -0.187 0.000 1.218 1213 R HN 0.714 nan 8.270 nan 0.000 0.462 1214 I N -1.712 118.605 120.570 -0.422 0.000 2.460 1214 I HA 0.512 4.681 4.170 -0.001 0.000 0.298 1214 I C -1.102 174.717 176.117 -0.497 0.000 0.989 1214 I CA -0.898 60.092 61.300 -0.518 0.000 1.173 1214 I CB 1.081 38.456 38.000 -1.042 0.000 1.338 1214 I HN 0.485 nan 8.210 nan 0.000 0.456 1215 F N 4.872 124.551 119.950 -0.453 0.000 2.329 1215 F HA 0.314 4.840 4.527 -0.001 0.000 0.362 1215 F C 0.502 176.124 175.800 -0.297 0.000 1.113 1215 F CA -0.263 57.510 58.000 -0.379 0.000 1.212 1215 F CB -0.150 38.556 39.000 -0.489 0.000 1.509 1215 F HN 0.565 nan 8.300 nan 0.000 0.546 1216 H N 5.377 124.314 119.070 -0.221 0.000 2.944 1216 H HA 0.172 4.727 4.556 -0.001 0.000 0.278 1216 H C -0.080 175.226 175.328 -0.037 0.000 1.083 1216 H CA -0.371 55.577 56.048 -0.167 0.000 1.479 1216 H CB 0.668 30.329 29.762 -0.169 0.000 1.486 1216 H HN 0.282 nan 8.280 nan 0.000 0.493 1217 M N 6.464 125.871 119.600 -0.322 0.000 2.233 1217 M HA 0.197 4.677 4.480 -0.001 0.000 0.350 1217 M C 0.380 176.524 176.300 -0.260 0.000 1.176 1217 M CA 0.081 55.287 55.300 -0.158 0.000 1.150 1217 M CB 0.589 33.148 32.600 -0.070 0.000 1.530 1217 M HN 0.726 nan 8.290 nan 0.000 0.459 1218 M N 0.104 119.635 119.600 -0.116 0.000 2.880 1218 M HA 0.872 5.351 4.480 -0.001 0.000 0.269 1218 M C -0.314 175.936 176.300 -0.084 0.000 1.248 1218 M CA -0.250 54.967 55.300 -0.138 0.000 0.821 1218 M CB 2.258 34.757 32.600 -0.169 0.000 1.650 1218 M HN 0.848 nan 8.290 nan 0.000 0.479 1219 G N 1.170 109.923 108.800 -0.078 0.000 2.661 1219 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.685 1219 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.685 1219 G C -1.425 173.595 174.900 0.200 0.000 1.298 1219 G CA -0.505 44.687 45.100 0.153 0.000 0.855 1219 G HN 1.044 nan 8.290 nan 0.000 0.560 1220 K N 1.564 122.154 120.400 0.316 0.000 2.485 1220 K HA 0.222 4.542 4.320 -0.001 0.000 0.277 1220 K C -0.521 176.126 176.600 0.079 0.000 0.990 1220 K CA -0.546 55.862 56.287 0.202 0.000 0.994 1220 K CB 0.771 33.338 32.500 0.112 0.000 0.906 1220 K HN 0.258 nan 8.250 nan 0.000 0.488 1221 P HA -0.223 nan 4.420 nan 0.000 0.219 1221 P C -0.138 177.163 177.300 0.002 0.000 1.144 1221 P CA 1.457 64.560 63.100 0.005 0.000 0.806 1221 P CB 0.265 31.959 31.700 -0.010 0.000 0.771 1222 D N -0.245 120.157 120.400 0.004 0.000 2.333 1222 D HA 0.005 4.644 4.640 -0.001 0.000 0.208 1222 D C 0.563 176.856 176.300 -0.011 0.000 0.984 1222 D CA 0.659 54.656 54.000 -0.006 0.000 0.873 1222 D CB 0.260 41.054 40.800 -0.011 0.000 0.935 1222 D HN 0.414 nan 8.370 nan 0.000 0.521 1223 E N 1.077 121.274 120.200 -0.005 0.000 3.896 1223 E HA 0.093 4.442 4.350 -0.001 0.000 0.217 1223 E C -0.211 176.388 176.600 -0.001 0.000 1.150 1223 E CA -0.196 56.194 56.400 -0.018 0.000 1.338 1223 E CB 0.831 30.506 29.700 -0.041 0.000 1.242 1223 E HN 0.028 nan 8.360 nan 0.000 0.435 1224 T N -1.062 113.495 114.554 0.005 0.000 2.918 1224 T HA 0.366 4.716 4.350 -0.001 0.000 0.302 1224 T C 0.161 174.864 174.700 0.006 0.000 1.045 1224 T CA -0.317 61.789 62.100 0.010 0.000 1.114 1224 T CB 1.722 70.601 68.868 0.018 0.000 0.965 1224 T HN 0.043 nan 8.240 nan 0.000 0.540 1225 K N 0.570 120.969 120.400 -0.002 0.000 2.430 1225 K HA 0.431 4.750 4.320 -0.001 0.000 0.268 1225 K C -0.766 175.845 176.600 0.018 0.000 1.043 1225 K CA -1.130 55.137 56.287 -0.033 0.000 0.899 1225 K CB 1.932 34.397 32.500 -0.058 0.000 1.472 1225 K HN 0.987 nan 8.250 nan 0.000 0.451 1226 H N -0.643 118.446 119.070 0.031 0.000 2.946 1226 H HA 0.530 5.085 4.556 -0.001 0.000 0.365 1226 H C -1.395 173.947 175.328 0.023 0.000 1.197 1226 H CA -1.002 55.064 56.048 0.030 0.000 1.131 1226 H CB 1.366 31.179 29.762 0.085 0.000 1.849 1226 H HN 0.286 nan 8.280 nan 0.000 0.555 1227 L N 2.159 123.513 121.223 0.218 0.000 2.333 1227 L HA 0.335 4.674 4.340 -0.001 0.000 0.280 1227 L C -0.365 176.497 176.870 -0.013 0.000 1.004 1227 L CA -1.313 53.594 54.840 0.111 0.000 0.820 1227 L CB 2.215 44.333 42.059 0.099 0.000 1.247 1227 L HN 0.354 nan 8.230 nan 0.000 0.416 1228 V N 4.595 124.444 119.914 -0.108 0.000 2.385 1228 V HA 0.347 4.467 4.120 -0.001 0.000 0.269 1228 V C 0.315 176.234 176.094 -0.292 0.000 1.043 1228 V CA -0.039 62.015 62.300 -0.409 0.000 0.906 1228 V CB 1.016 32.581 31.823 -0.429 0.000 0.995 1228 V HN 0.701 nan 8.190 nan 0.000 0.467 1229 M N 3.381 122.772 119.600 -0.348 0.000 2.508 1229 M HA 0.517 4.997 4.480 -0.001 0.000 0.327 1229 M C 0.058 176.227 176.300 -0.218 0.000 1.160 1229 M CA -0.126 55.029 55.300 -0.242 0.000 0.980 1229 M CB 2.178 34.630 32.600 -0.248 0.000 1.693 1229 M HN 0.543 nan 8.290 nan 0.000 0.452 1230 S N 0.735 116.367 115.700 -0.113 0.000 2.738 1230 S HA 0.343 4.813 4.470 -0.001 0.000 0.284 1230 S C -0.404 174.190 174.600 -0.010 0.000 1.146 1230 S CA -0.879 57.282 58.200 -0.065 0.000 0.997 1230 S CB 0.880 64.064 63.200 -0.026 0.000 1.081 1230 S HN 0.727 nan 8.310 nan 0.000 0.553 1231 N N 1.039 119.756 118.700 0.028 0.000 2.454 1231 N HA 0.011 4.751 4.740 -0.001 0.000 0.254 1231 N C -0.411 175.188 175.510 0.149 0.000 1.228 1231 N CA 0.529 53.635 53.050 0.094 0.000 0.900 1231 N CB -0.139 38.402 38.487 0.089 0.000 1.089 1231 N HN 0.662 nan 8.380 nan 0.000 0.449 1232 E N -0.642 119.703 120.200 0.241 0.000 2.513 1232 E HA -0.296 4.054 4.350 -0.001 0.000 0.257 1232 E C -0.957 175.782 176.600 0.231 0.000 1.098 1232 E CA 0.543 57.140 56.400 0.328 0.000 0.752 1232 E CB -0.962 28.959 29.700 0.368 0.000 1.324 1232 E HN 0.668 nan 8.360 nan 0.000 0.403 1233 Q N -0.659 119.251 119.800 0.184 0.000 2.348 1233 Q HA 0.775 5.114 4.340 -0.001 0.000 0.271 1233 Q C -0.598 175.496 176.000 0.156 0.000 1.067 1233 Q CA -0.365 55.514 55.803 0.127 0.000 0.839 1233 Q CB 2.327 31.110 28.738 0.074 0.000 1.354 1233 Q HN 0.185 nan 8.270 nan 0.000 0.447 1234 A N 0.687 123.593 122.820 0.143 0.000 2.380 1234 A HA 0.903 5.223 4.320 -0.001 0.000 0.315 1234 A C -1.386 176.267 177.584 0.114 0.000 1.101 1234 A CA -0.499 51.632 52.037 0.155 0.000 0.771 1234 A CB 1.638 20.818 19.000 0.300 0.000 1.287 1234 A HN 0.684 nan 8.150 nan 0.000 0.436 1235 A N 1.285 124.109 122.820 0.006 0.000 2.371 1235 A HA 0.710 5.029 4.320 -0.001 0.000 0.311 1235 A C -0.714 176.857 177.584 -0.022 0.000 1.068 1235 A CA -0.413 51.592 52.037 -0.054 0.000 0.744 1235 A CB 0.587 19.330 19.000 -0.428 0.000 1.239 1235 A HN 0.716 nan 8.150 nan 0.000 0.435 1236 I N 1.789 122.433 120.570 0.123 0.000 2.342 1236 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 1236 I C 0.553 176.766 176.117 0.161 0.000 1.010 1236 I CA -0.083 61.288 61.300 0.120 0.000 1.308 1236 I CB 1.812 39.957 38.000 0.242 0.000 1.400 1236 I HN 0.538 nan 8.210 nan 0.000 0.488 1237 S N 8.722 124.449 115.700 0.044 0.000 2.667 1237 S HA 0.454 4.923 4.470 -0.001 0.000 0.304 1237 S C -2.327 172.216 174.600 -0.096 0.000 1.135 1237 S CA -1.655 56.528 58.200 -0.029 0.000 1.125 1237 S CB 0.762 63.933 63.200 -0.048 0.000 0.996 1237 S HN 0.333 nan 8.310 nan 0.000 0.474 1238 P HA 0.136 nan 4.420 nan 0.000 0.270 1238 P C 0.782 177.859 177.300 -0.371 0.000 1.223 1238 P CA -0.151 62.748 63.100 -0.334 0.000 0.785 1238 P CB 0.594 31.943 31.700 -0.586 0.000 0.923 1239 S N 1.347 116.948 115.700 -0.164 0.000 2.378 1239 S HA -0.176 4.294 4.470 -0.001 0.000 0.229 1239 S C 1.531 176.137 174.600 0.010 0.000 1.052 1239 S CA 1.800 60.004 58.200 0.005 0.000 1.084 1239 S CB -0.999 62.269 63.200 0.114 0.000 0.950 1239 S HN 0.734 nan 8.310 nan 0.000 0.440 1240 W N 1.833 123.193 121.300 0.100 0.000 3.096 1240 W HA 0.488 5.147 4.660 -0.001 0.000 0.241 1240 W C 0.492 177.029 176.519 0.030 0.000 1.316 1240 W CA -0.003 57.375 57.345 0.054 0.000 1.520 1240 W CB -0.773 28.716 29.460 0.048 0.000 1.128 1240 W HN 0.207 nan 8.180 nan 0.000 0.707 1241 S N 0.751 116.299 115.700 -0.252 0.000 2.621 1241 S HA 0.535 5.004 4.470 -0.001 0.000 0.302 1241 S C 0.063 174.591 174.600 -0.120 0.000 1.093 1241 S CA -0.751 57.319 58.200 -0.217 0.000 1.017 1241 S CB 1.209 64.072 63.200 -0.561 0.000 1.077 1241 S HN -0.020 nan 8.310 nan 0.000 0.517 1242 I N 2.667 123.173 120.570 -0.106 0.000 2.938 1242 I HA 0.138 4.308 4.170 -0.001 0.000 0.285 1242 I C 1.074 177.174 176.117 -0.028 0.000 1.182 1242 I CA 0.736 61.945 61.300 -0.152 0.000 1.388 1242 I CB 0.265 38.202 38.000 -0.106 0.000 1.390 1242 I HN 0.888 nan 8.210 nan 0.000 0.600 1243 H N 0.926 119.897 119.070 -0.165 0.000 2.893 1243 H HA 0.108 4.664 4.556 -0.001 0.000 0.270 1243 H C 0.825 175.918 175.328 -0.393 0.000 1.095 1243 H CA -0.303 55.595 56.048 -0.249 0.000 1.186 1243 H CB 0.704 30.474 29.762 0.014 0.000 1.562 1243 H HN 0.635 nan 8.280 nan 0.000 0.536 1244 S N 0.554 116.159 115.700 -0.158 0.000 2.624 1244 S HA 0.592 5.062 4.470 -0.001 0.000 0.263 1244 S C 0.640 175.107 174.600 -0.222 0.000 1.287 1244 S CA -0.121 58.029 58.200 -0.083 0.000 0.990 1244 S CB 2.041 65.302 63.200 0.102 0.000 0.950 1244 S HN 0.325 nan 8.310 nan 0.000 0.561 1245 G N -0.593 108.196 108.800 -0.019 0.000 2.742 1245 G HA2 0.542 4.502 3.960 -0.001 0.000 0.296 1245 G HA3 0.542 4.502 3.960 -0.001 0.000 0.296 1245 G C -1.485 173.260 174.900 -0.258 0.000 1.436 1245 G CA -0.717 44.288 45.100 -0.158 0.000 0.928 1245 G HN 1.056 nan 8.290 nan 0.000 0.520 1246 V N 0.170 119.744 119.914 -0.567 0.000 2.555 1246 V HA 0.896 5.015 4.120 -0.001 0.000 0.302 1246 V C 0.808 176.622 176.094 -0.466 0.000 1.038 1246 V CA -0.353 61.413 62.300 -0.890 0.000 0.887 1246 V CB 1.374 32.330 31.823 -1.446 0.000 0.991 1246 V HN 1.111 nan 8.190 nan 0.000 0.434 1247 G N 1.199 109.843 108.800 -0.258 0.000 2.434 1247 G HA2 0.470 4.430 3.960 -0.001 0.000 0.330 1247 G HA3 0.470 4.430 3.960 -0.001 0.000 0.330 1247 G C 0.542 175.405 174.900 -0.061 0.000 1.155 1247 G CA -0.117 44.912 45.100 -0.117 0.000 0.917 1247 G HN 0.636 nan 8.290 nan 0.000 0.493 1248 T N -0.318 114.228 114.554 -0.013 0.000 2.995 1248 T HA 0.137 4.486 4.350 -0.001 0.000 0.269 1248 T C 1.246 175.956 174.700 0.016 0.000 1.091 1248 T CA 1.594 63.692 62.100 -0.002 0.000 1.128 1248 T CB -0.082 68.804 68.868 0.030 0.000 0.891 1248 T HN 0.502 nan 8.240 nan 0.000 0.492 1249 S N -1.044 114.695 115.700 0.066 0.000 3.287 1249 S HA 0.351 4.821 4.470 -0.001 0.000 0.324 1249 S C -1.418 173.264 174.600 0.137 0.000 1.205 1249 S CA -0.895 57.350 58.200 0.075 0.000 1.020 1249 S CB 0.245 63.479 63.200 0.056 0.000 1.398 1249 S HN 0.400 nan 8.310 nan 0.000 0.679 1250 N N 0.092 118.838 118.700 0.077 0.000 2.467 1250 N HA 0.541 5.281 4.740 -0.001 0.000 0.262 1250 N C -1.189 174.387 175.510 0.110 0.000 1.234 1250 N CA 0.109 53.160 53.050 0.002 0.000 0.952 1250 N CB 0.505 38.981 38.487 -0.017 0.000 1.158 1250 N HN 0.579 nan 8.380 nan 0.000 0.463 1251 Y N -2.994 117.336 120.300 0.050 0.000 2.774 1251 Y HA 0.514 5.063 4.550 -0.001 0.000 0.346 1251 Y C -1.593 174.323 175.900 0.027 0.000 1.222 1251 Y CA -1.200 56.920 58.100 0.034 0.000 1.088 1251 Y CB 0.557 39.065 38.460 0.080 0.000 1.354 1251 Y HN 0.333 nan 8.280 nan 0.000 0.455 1252 S N 1.093 116.805 115.700 0.020 0.000 2.671 1252 S HA 0.905 5.375 4.470 -0.001 0.000 0.299 1252 S C -1.542 172.835 174.600 -0.372 0.000 1.116 1252 S CA -0.592 57.434 58.200 -0.290 0.000 0.912 1252 S CB 2.042 64.859 63.200 -0.638 0.000 1.130 1252 S HN 1.082 nan 8.310 nan 0.000 0.501 1253 F N -0.827 118.785 119.950 -0.563 0.000 2.708 1253 F HA 0.643 5.169 4.527 -0.001 0.000 0.309 1253 F C -2.083 173.565 175.800 -0.253 0.000 1.120 1253 F CA -1.190 56.533 58.000 -0.462 0.000 0.978 1253 F CB 0.674 39.434 39.000 -0.400 0.000 1.283 1253 F HN 0.282 nan 8.300 nan 0.000 0.439 1254 I N 3.919 124.439 120.570 -0.084 0.000 2.339 1254 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 1254 I C -0.912 175.102 176.117 -0.173 0.000 0.994 1254 I CA -0.769 60.374 61.300 -0.262 0.000 1.191 1254 I CB 1.215 39.012 38.000 -0.339 0.000 1.343 1254 I HN 0.855 nan 8.210 nan 0.000 0.458 1255 W N 5.306 126.494 121.300 -0.187 0.000 2.529 1255 W HA 0.858 5.518 4.660 -0.001 0.000 0.321 1255 W C -1.100 175.311 176.519 -0.180 0.000 1.047 1255 W CA -1.426 55.694 57.345 -0.376 0.000 1.216 1255 W CB 1.298 30.450 29.460 -0.513 0.000 1.357 1255 W HN 0.534 nan 8.180 nan 0.000 0.489 1256 A N 6.729 129.490 122.820 -0.098 0.000 2.371 1256 A HA 0.922 5.242 4.320 -0.001 0.000 0.311 1256 A C -0.626 176.976 177.584 0.030 0.000 1.068 1256 A CA -0.996 50.990 52.037 -0.085 0.000 0.744 1256 A CB 1.674 20.630 19.000 -0.074 0.000 1.239 1256 A HN 0.805 nan 8.150 nan 0.000 0.435 1257 M N 0.704 120.359 119.600 0.091 0.000 2.683 1257 M HA 0.842 5.321 4.480 -0.001 0.000 0.274 1257 M C -0.683 175.664 176.300 0.077 0.000 1.272 1257 M CA -0.749 54.612 55.300 0.101 0.000 0.833 1257 M CB 1.880 34.592 32.600 0.187 0.000 1.708 1257 M HN 1.326 nan 8.290 nan 0.000 0.463 1258 C N -1.239 118.098 119.300 0.062 0.000 3.275 1258 C HA 1.014 5.473 4.460 -0.001 0.000 0.340 1258 C C 0.154 175.174 174.990 0.051 0.000 1.366 1258 C CA 0.458 59.505 59.018 0.048 0.000 1.227 1258 C CB 1.001 28.756 27.740 0.024 0.000 1.512 1258 C HN 1.616 nan 8.230 nan 0.000 0.461 1259 G N 0.793 109.621 108.800 0.047 0.000 2.070 1259 G HA2 0.375 4.335 3.960 -0.001 0.000 0.076 1259 G HA3 0.375 4.335 3.960 -0.001 0.000 0.076 1259 G C -0.935 173.997 174.900 0.053 0.000 0.735 1259 G CA 0.283 45.416 45.100 0.055 0.000 1.158 1259 G HN 0.996 nan 8.290 nan 0.000 0.393 1260 E N 0.000 120.232 120.200 0.054 0.000 2.725 1260 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 1260 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1260 E CB 0.000 29.732 29.700 0.053 0.000 0.812 1260 E HN 0.000 nan 8.360 nan 0.000 0.440