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 1ih8_1_B DATA FIRST_RESID 1001 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGXXXXEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLXXXXXX XXXXXXXXXX XXXXGISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1001 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1001 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1001 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 1002 M N 1.381 120.982 119.600 0.001 0.000 2.229 1002 M HA 0.063 4.543 4.480 0.000 0.000 0.264 1002 M C 2.093 178.380 176.300 -0.023 0.000 1.063 1002 M CA 2.082 57.387 55.300 0.008 0.000 1.114 1002 M CB -0.992 31.636 32.600 0.047 0.000 1.387 1002 M HN 0.846 nan 8.290 nan 0.000 0.420 1003 Q N -0.213 119.565 119.800 -0.037 0.000 2.119 1003 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 1003 Q C 1.711 177.551 176.000 -0.267 0.000 0.972 1003 Q CA 1.926 57.585 55.803 -0.240 0.000 0.847 1003 Q CB -0.074 28.443 28.738 -0.368 0.000 0.903 1003 Q HN 0.671 nan 8.270 nan 0.000 0.433 1004 E N 0.327 120.428 120.200 -0.165 0.000 2.106 1004 E HA -0.185 4.165 4.350 0.000 0.000 0.192 1004 E C 1.919 178.447 176.600 -0.120 0.000 0.984 1004 E CA 0.933 57.251 56.400 -0.137 0.000 0.806 1004 E CB -0.028 29.617 29.700 -0.091 0.000 0.750 1004 E HN 0.242 nan 8.360 nan 0.000 0.458 1005 K N 1.242 121.583 120.400 -0.098 0.000 2.026 1005 K HA -0.151 4.169 4.320 0.000 0.000 0.208 1005 K C 2.093 178.621 176.600 -0.120 0.000 1.048 1005 K CA 1.159 57.399 56.287 -0.079 0.000 0.929 1005 K CB -0.059 32.418 32.500 -0.040 0.000 0.713 1005 K HN 0.053 nan 8.250 nan 0.000 0.439 1006 I N 0.929 121.383 120.570 -0.193 0.000 2.252 1006 I HA -0.287 3.883 4.170 0.000 0.000 0.245 1006 I C 2.716 178.707 176.117 -0.210 0.000 1.102 1006 I CA 1.179 62.290 61.300 -0.316 0.000 1.385 1006 I CB -0.193 37.525 38.000 -0.470 0.000 1.064 1006 I HN 0.364 nan 8.210 nan 0.000 0.414 1007 M N 0.640 120.119 119.600 -0.202 0.000 2.108 1007 M HA -0.283 4.197 4.480 0.000 0.000 0.261 1007 M C 2.449 178.667 176.300 -0.137 0.000 1.066 1007 M CA 1.895 57.096 55.300 -0.163 0.000 1.107 1007 M CB -0.126 32.363 32.600 -0.184 0.000 1.356 1007 M HN 0.056 nan 8.290 nan 0.000 0.406 1008 R N 0.580 120.996 120.500 -0.139 0.000 2.066 1008 R HA -0.099 4.241 4.340 0.000 0.000 0.232 1008 R C 1.639 177.789 176.300 -0.251 0.000 1.131 1008 R CA 2.226 58.239 56.100 -0.145 0.000 0.955 1008 R CB -0.774 29.466 30.300 -0.101 0.000 0.851 1008 R HN 0.513 nan 8.270 nan 0.000 0.432 1009 E N 0.030 120.109 120.200 -0.202 0.000 2.153 1009 E HA -0.119 4.231 4.350 0.000 0.000 0.194 1009 E C 1.507 177.901 176.600 -0.343 0.000 0.988 1009 E CA 1.290 57.557 56.400 -0.223 0.000 0.811 1009 E CB -0.052 29.637 29.700 -0.019 0.000 0.746 1009 E HN 0.361 nan 8.360 nan 0.000 0.466 1010 L N -0.357 120.741 121.223 -0.209 0.000 2.592 1010 L HA 0.108 4.448 4.340 0.000 0.000 0.227 1010 L C -0.341 176.513 176.870 -0.027 0.000 1.127 1010 L CA 0.035 54.831 54.840 -0.073 0.000 0.884 1010 L CB -0.396 41.689 42.059 0.043 0.000 1.065 1010 L HN 0.238 nan 8.230 nan 0.000 0.457 1011 H N -2.158 116.906 119.070 -0.011 0.000 2.826 1011 H HA -0.113 4.443 4.556 0.000 0.000 0.306 1011 H C -0.258 175.053 175.328 -0.029 0.000 1.235 1011 H CA -0.065 55.966 56.048 -0.028 0.000 1.150 1011 H CB -2.076 27.659 29.762 -0.044 0.000 1.409 1011 H HN 0.049 nan 8.280 nan 0.000 0.420 1012 V N 0.725 120.657 119.914 0.029 0.000 2.509 1012 V HA 0.195 4.315 4.120 0.000 0.000 0.284 1012 V C 0.813 176.903 176.094 -0.007 0.000 1.047 1012 V CA -0.352 61.956 62.300 0.013 0.000 0.952 1012 V CB 1.720 33.539 31.823 -0.007 0.000 0.988 1012 V HN 0.249 nan 8.190 nan 0.000 0.469 1013 K N 6.388 126.783 120.400 -0.007 0.000 2.159 1013 K HA 0.377 4.697 4.320 0.000 0.000 0.266 1013 K C -1.626 174.959 176.600 -0.025 0.000 0.975 1013 K CA -1.675 54.601 56.287 -0.017 0.000 0.865 1013 K CB 1.914 34.405 32.500 -0.015 0.000 1.087 1013 K HN 0.374 nan 8.250 nan 0.000 0.446 1014 P HA -0.136 nan 4.420 nan 0.000 0.218 1014 P C 0.119 177.402 177.300 -0.028 0.000 1.149 1014 P CA 1.019 64.098 63.100 -0.034 0.000 0.817 1014 P CB 0.456 32.133 31.700 -0.039 0.000 0.785 1015 S N -0.538 115.147 115.700 -0.026 0.000 2.536 1015 S HA 0.671 5.142 4.470 0.000 0.000 0.287 1015 S C -0.502 174.083 174.600 -0.025 0.000 1.101 1015 S CA -0.909 57.276 58.200 -0.025 0.000 0.950 1015 S CB 0.602 63.789 63.200 -0.023 0.000 1.056 1015 S HN 0.065 nan 8.310 nan 0.000 0.481 1016 I N 0.645 121.199 120.570 -0.028 0.000 2.934 1016 I HA 0.700 4.870 4.170 0.000 0.000 0.306 1016 I C -1.402 174.697 176.117 -0.030 0.000 1.110 1016 I CA -0.879 60.404 61.300 -0.029 0.000 1.019 1016 I CB 2.196 40.175 38.000 -0.033 0.000 1.227 1016 I HN 0.483 nan 8.210 nan 0.000 0.434 1017 D N 4.585 124.968 120.400 -0.028 0.000 2.454 1017 D HA 0.426 5.066 4.640 0.000 0.000 0.225 1017 D C -1.955 174.327 176.300 -0.031 0.000 1.081 1017 D CA -2.421 51.562 54.000 -0.027 0.000 0.864 1017 D CB 1.752 42.539 40.800 -0.022 0.000 1.040 1017 D HN 0.266 nan 8.370 nan 0.000 0.517 1018 P HA -0.219 nan 4.420 nan 0.000 0.217 1018 P C 1.068 178.348 177.300 -0.033 0.000 1.162 1018 P CA 1.677 64.752 63.100 -0.042 0.000 0.901 1018 P CB 0.323 31.992 31.700 -0.052 0.000 0.793 1019 K N -1.012 119.371 120.400 -0.027 0.000 2.097 1019 K HA -0.192 4.128 4.320 0.000 0.000 0.205 1019 K C 2.295 178.885 176.600 -0.017 0.000 1.050 1019 K CA 1.291 57.567 56.287 -0.019 0.000 0.938 1019 K CB -0.313 32.178 32.500 -0.015 0.000 0.718 1019 K HN 0.053 nan 8.250 nan 0.000 0.442 1020 Q N 1.143 120.932 119.800 -0.018 0.000 2.172 1020 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 1020 Q C 1.690 177.679 176.000 -0.018 0.000 0.964 1020 Q CA 1.358 57.152 55.803 -0.015 0.000 0.855 1020 Q CB 0.160 28.889 28.738 -0.015 0.000 0.918 1020 Q HN 0.155 nan 8.270 nan 0.000 0.444 1021 E N 0.093 120.279 120.200 -0.024 0.000 2.077 1021 E HA -0.145 4.205 4.350 0.000 0.000 0.193 1021 E C 2.028 178.613 176.600 -0.024 0.000 0.989 1021 E CA 1.111 57.495 56.400 -0.028 0.000 0.800 1021 E CB -0.213 29.466 29.700 -0.035 0.000 0.746 1021 E HN 0.477 nan 8.360 nan 0.000 0.452 1022 I N 0.914 121.471 120.570 -0.023 0.000 2.179 1022 I HA -0.278 3.893 4.170 0.000 0.000 0.242 1022 I C 2.573 178.681 176.117 -0.015 0.000 1.088 1022 I CA 1.260 62.547 61.300 -0.021 0.000 1.357 1022 I CB -0.207 37.782 38.000 -0.017 0.000 1.051 1022 I HN 0.056 nan 8.210 nan 0.000 0.409 1023 E N 1.431 121.624 120.200 -0.011 0.000 2.051 1023 E HA -0.248 4.102 4.350 0.000 0.000 0.192 1023 E C 1.720 178.324 176.600 0.007 0.000 0.991 1023 E CA 1.801 58.199 56.400 -0.004 0.000 0.799 1023 E CB -0.135 29.562 29.700 -0.004 0.000 0.748 1023 E HN 0.369 nan 8.360 nan 0.000 0.449 1024 D N -0.193 120.210 120.400 0.005 0.000 2.117 1024 D HA -0.124 4.516 4.640 0.000 0.000 0.197 1024 D C 2.077 178.405 176.300 0.047 0.000 0.987 1024 D CA 1.057 55.067 54.000 0.016 0.000 0.829 1024 D CB -0.213 40.583 40.800 -0.008 0.000 0.961 1024 D HN 0.214 nan 8.370 nan 0.000 0.460 1025 R N 0.236 120.753 120.500 0.028 0.000 2.115 1025 R HA 0.004 4.344 4.340 0.000 0.000 0.226 1025 R C 2.391 178.729 176.300 0.063 0.000 1.100 1025 R CA 0.302 56.439 56.100 0.062 0.000 0.980 1025 R CB -0.113 30.190 30.300 0.005 0.000 0.875 1025 R HN 0.047 nan 8.270 nan 0.000 0.445 1026 V N 1.442 121.360 119.914 0.008 0.000 2.379 1026 V HA -0.209 3.911 4.120 0.000 0.000 0.245 1026 V C 1.566 177.662 176.094 0.004 0.000 1.044 1026 V CA 1.759 64.043 62.300 -0.028 0.000 1.036 1026 V CB -0.510 31.293 31.823 -0.033 0.000 0.664 1026 V HN 0.397 nan 8.190 nan 0.000 0.453 1027 N N -0.504 118.220 118.700 0.039 0.000 2.223 1027 N HA -0.191 4.549 4.740 0.000 0.000 0.185 1027 N C 1.798 177.368 175.510 0.100 0.000 1.016 1027 N CA 1.307 54.391 53.050 0.056 0.000 0.863 1027 N CB -0.179 38.341 38.487 0.055 0.000 0.983 1027 N HN 0.518 nan 8.380 nan 0.000 0.429 1028 F N 2.002 121.946 119.950 -0.010 0.000 2.113 1028 F HA -0.054 4.473 4.527 0.000 0.000 0.297 1028 F C 1.785 177.616 175.800 0.051 0.000 1.103 1028 F CA 1.120 59.124 58.000 0.008 0.000 1.248 1028 F CB -0.526 38.451 39.000 -0.038 0.000 0.999 1028 F HN -0.073 nan 8.300 nan 0.000 0.475 1029 L N 0.306 121.330 121.223 -0.331 0.000 2.012 1029 L HA -0.252 4.088 4.340 0.000 0.000 0.210 1029 L C 2.541 179.403 176.870 -0.013 0.000 1.073 1029 L CA 1.810 56.431 54.840 -0.365 0.000 0.748 1029 L CB -0.796 41.024 42.059 -0.398 0.000 0.891 1029 L HN 0.111 nan 8.230 nan 0.000 0.431 1030 K N -0.242 120.163 120.400 0.008 0.000 2.009 1030 K HA -0.274 4.046 4.320 0.000 0.000 0.210 1030 K C 2.151 178.757 176.600 0.011 0.000 1.049 1030 K CA 1.759 58.071 56.287 0.042 0.000 0.929 1030 K CB -0.242 32.272 32.500 0.023 0.000 0.714 1030 K HN 0.297 nan 8.250 nan 0.000 0.440 1031 Q N 0.025 119.827 119.800 0.002 0.000 2.084 1031 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 1031 Q C 2.031 178.021 176.000 -0.016 0.000 0.978 1031 Q CA 1.544 57.352 55.803 0.010 0.000 0.844 1031 Q CB -0.155 28.624 28.738 0.067 0.000 0.898 1031 Q HN 0.366 nan 8.270 nan 0.000 0.426 1032 Y N -0.187 120.003 120.300 -0.183 0.000 2.163 1032 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 1032 Y C 2.152 177.986 175.900 -0.109 0.000 1.136 1032 Y CA 1.525 59.518 58.100 -0.177 0.000 1.147 1032 Y CB -0.310 37.910 38.460 -0.400 0.000 0.987 1032 Y HN 0.045 nan 8.280 nan 0.000 0.509 1033 V N 0.575 120.521 119.914 0.053 0.000 2.407 1033 V HA -0.296 3.824 4.120 0.000 0.000 0.248 1033 V C 2.047 178.052 176.094 -0.148 0.000 1.055 1033 V CA 2.266 64.518 62.300 -0.080 0.000 1.049 1033 V CB -0.348 31.339 31.823 -0.227 0.000 0.662 1033 V HN 0.439 nan 8.190 nan 0.000 0.455 1034 K N -0.217 120.116 120.400 -0.112 0.000 2.025 1034 K HA -0.205 4.115 4.320 0.000 0.000 0.207 1034 K C 2.239 178.761 176.600 -0.130 0.000 1.049 1034 K CA 1.593 57.817 56.287 -0.105 0.000 0.933 1034 K CB -0.277 32.182 32.500 -0.068 0.000 0.714 1034 K HN 0.252 nan 8.250 nan 0.000 0.438 1035 K N 1.139 121.439 120.400 -0.167 0.000 2.063 1035 K HA -0.145 4.175 4.320 0.000 0.000 0.208 1035 K C 1.979 178.447 176.600 -0.219 0.000 1.048 1035 K CA 2.304 58.475 56.287 -0.193 0.000 0.928 1035 K CB -0.644 31.706 32.500 -0.249 0.000 0.713 1035 K HN 0.296 nan 8.250 nan 0.000 0.442 1036 T N -3.701 110.677 114.554 -0.293 0.000 3.067 1036 T HA 0.141 4.491 4.350 0.000 0.000 0.261 1036 T C 1.385 175.997 174.700 -0.146 0.000 1.110 1036 T CA 0.662 62.623 62.100 -0.232 0.000 1.113 1036 T CB -0.373 68.339 68.868 -0.260 0.000 0.917 1036 T HN 0.410 nan 8.240 nan 0.000 0.499 1037 G N 1.403 110.118 108.800 -0.141 0.000 2.160 1037 G HA2 -0.037 3.923 3.960 0.000 0.000 0.251 1037 G HA3 -0.037 3.923 3.960 0.000 0.000 0.251 1037 G C 0.285 175.116 174.900 -0.114 0.000 1.008 1037 G CA 0.075 45.108 45.100 -0.111 0.000 0.724 1037 G HN 1.170 nan 8.290 nan 0.000 0.514 1038 A N -0.601 122.135 122.820 -0.141 0.000 2.313 1038 A HA 0.704 5.024 4.320 0.000 0.000 0.261 1038 A C 1.264 178.734 177.584 -0.189 0.000 1.090 1038 A CA 0.702 52.648 52.037 -0.153 0.000 0.807 1038 A CB 0.370 19.269 19.000 -0.169 0.000 1.055 1038 A HN 0.396 nan 8.150 nan 0.000 0.492 1039 K N 0.231 120.523 120.400 -0.181 0.000 2.459 1039 K HA 0.313 4.633 4.320 0.000 0.000 0.193 1039 K C 0.830 177.282 176.600 -0.246 0.000 1.030 1039 K CA 0.678 56.861 56.287 -0.174 0.000 1.026 1039 K CB 0.063 32.490 32.500 -0.121 0.000 0.809 1039 K HN 0.995 nan 8.250 nan 0.000 0.504 1040 G N 0.236 108.795 108.800 -0.402 0.000 2.373 1040 G HA2 0.143 4.103 3.960 0.000 0.000 0.250 1040 G HA3 0.143 4.103 3.960 0.000 0.000 0.250 1040 G C -1.678 172.745 174.900 -0.795 0.000 1.304 1040 G CA -1.071 43.663 45.100 -0.611 0.000 0.948 1040 G HN 0.029 nan 8.290 nan 0.000 0.474 1041 F N -1.038 118.928 119.950 0.027 0.000 2.640 1041 F HA 0.843 5.370 4.527 -0.000 0.000 0.324 1041 F C 0.049 175.927 175.800 0.130 0.000 1.077 1041 F CA -1.086 56.944 58.000 0.049 0.000 0.965 1041 F CB 2.370 41.373 39.000 0.004 0.000 1.351 1041 F HN 0.521 nan 8.300 nan 0.000 0.487 1042 V N 2.700 122.780 119.914 0.275 0.000 2.808 1042 V HA 0.843 4.964 4.120 0.000 0.000 0.308 1042 V C -2.099 174.088 176.094 0.154 0.000 1.099 1042 V CA -0.585 61.768 62.300 0.089 0.000 0.920 1042 V CB 2.034 33.783 31.823 -0.123 0.000 1.014 1042 V HN 0.710 nan 8.190 nan 0.000 0.425 1043 L N 5.561 126.884 121.223 0.167 0.000 2.526 1043 L HA 0.899 5.239 4.340 0.000 0.000 0.263 1043 L C 0.057 176.978 176.870 0.084 0.000 0.943 1043 L CA 0.424 55.356 54.840 0.153 0.000 0.859 1043 L CB 2.078 44.305 42.059 0.279 0.000 1.313 1043 L HN 0.831 nan 8.230 nan 0.000 0.406 1044 G N 5.199 114.035 108.800 0.061 0.000 2.378 1044 G HA2 0.479 4.439 3.960 0.000 0.000 0.255 1044 G HA3 0.479 4.439 3.960 0.000 0.000 0.255 1044 G C -0.521 174.429 174.900 0.083 0.000 1.270 1044 G CA -0.332 44.806 45.100 0.063 0.000 0.876 1044 G HN 0.433 nan 8.290 nan 0.000 0.521 1045 I N 2.986 123.605 120.570 0.082 0.000 2.330 1045 I HA 0.148 4.318 4.170 0.000 0.000 0.289 1045 I C 1.291 177.460 176.117 0.085 0.000 1.001 1045 I CA -0.557 60.798 61.300 0.092 0.000 1.193 1045 I CB 1.182 39.237 38.000 0.092 0.000 1.345 1045 I HN 0.598 nan 8.210 nan 0.000 0.461 1046 S N 3.336 119.087 115.700 0.084 0.000 2.492 1046 S HA 0.225 4.695 4.470 0.000 0.000 0.218 1046 S C 1.341 175.984 174.600 0.072 0.000 1.016 1046 S CA 0.466 58.713 58.200 0.078 0.000 0.916 1046 S CB 0.666 63.913 63.200 0.078 0.000 0.791 1046 S HN 0.971 nan 8.310 nan 0.000 0.513 1047 G N 0.487 109.331 108.800 0.074 0.000 2.218 1047 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 1047 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 1047 G C 0.412 175.344 174.900 0.053 0.000 0.994 1047 G CA -0.238 44.900 45.100 0.063 0.000 0.637 1047 G HN 1.034 nan 8.290 nan 0.000 0.505 1048 G N -0.561 108.274 108.800 0.058 0.000 2.537 1048 G HA2 0.482 4.442 3.960 0.000 0.000 0.273 1048 G HA3 0.482 4.442 3.960 0.000 0.000 0.273 1048 G C 0.783 175.710 174.900 0.045 0.000 1.189 1048 G CA 0.847 45.975 45.100 0.047 0.000 0.881 1048 G HN 0.462 nan 8.290 nan 0.000 0.535 1049 Q N -0.252 119.562 119.800 0.022 0.000 2.062 1049 Q HA -0.227 4.113 4.340 0.000 0.000 0.209 1049 Q C 1.704 177.720 176.000 0.027 0.000 0.996 1049 Q CA 2.434 58.245 55.803 0.014 0.000 0.859 1049 Q CB -0.127 28.594 28.738 -0.028 0.000 0.920 1049 Q HN 0.646 nan 8.270 nan 0.000 0.415 1050 D N -0.043 120.381 120.400 0.038 0.000 2.092 1050 D HA -0.155 4.485 4.640 0.000 0.000 0.193 1050 D C 2.128 178.466 176.300 0.064 0.000 0.994 1050 D CA 1.931 55.971 54.000 0.066 0.000 0.828 1050 D CB -0.485 40.398 40.800 0.138 0.000 0.963 1050 D HN 0.436 nan 8.370 nan 0.000 0.450 1051 S N -0.527 115.216 115.700 0.072 0.000 2.428 1051 S HA -0.077 4.393 4.470 0.000 0.000 0.230 1051 S C 1.977 176.635 174.600 0.098 0.000 1.014 1051 S CA 1.155 59.402 58.200 0.078 0.000 0.957 1051 S CB -0.523 62.729 63.200 0.086 0.000 0.784 1051 S HN 0.121 nan 8.310 nan 0.000 0.499 1052 T N 2.673 117.291 114.554 0.107 0.000 2.777 1052 T HA 0.087 4.437 4.350 0.000 0.000 0.266 1052 T C 1.639 176.438 174.700 0.166 0.000 1.040 1052 T CA 1.243 63.439 62.100 0.160 0.000 1.141 1052 T CB -0.470 68.490 68.868 0.153 0.000 0.868 1052 T HN 0.311 nan 8.240 nan 0.000 0.444 1053 L N 1.571 122.855 121.223 0.103 0.000 2.027 1053 L HA 0.205 4.545 4.340 0.000 0.000 0.206 1053 L C 2.620 179.496 176.870 0.010 0.000 1.074 1053 L CA 1.870 56.753 54.840 0.072 0.000 0.745 1053 L CB -1.142 40.930 42.059 0.022 0.000 0.898 1053 L HN 0.198 nan 8.230 nan 0.000 0.433 1054 A N -0.437 122.375 122.820 -0.014 0.000 1.908 1054 A HA -0.086 4.234 4.320 0.000 0.000 0.218 1054 A C 2.318 179.798 177.584 -0.173 0.000 1.181 1054 A CA 1.639 53.622 52.037 -0.090 0.000 0.627 1054 A CB -1.617 17.343 19.000 -0.066 0.000 0.818 1054 A HN 0.552 nan 8.150 nan 0.000 0.445 1055 G N -0.608 108.153 108.800 -0.065 0.000 2.421 1055 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 1055 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 1055 G C 1.706 176.502 174.900 -0.175 0.000 1.171 1055 G CA 1.215 46.273 45.100 -0.069 0.000 0.775 1055 G HN 0.501 nan 8.290 nan 0.000 0.543 1056 R N 0.460 120.922 120.500 -0.064 0.000 2.081 1056 R HA 0.112 4.452 4.340 0.000 0.000 0.235 1056 R C 2.554 178.749 176.300 -0.174 0.000 1.131 1056 R CA 1.051 57.077 56.100 -0.123 0.000 0.960 1056 R CB -0.812 29.458 30.300 -0.050 0.000 0.856 1056 R HN 0.414 nan 8.270 nan 0.000 0.436 1057 L N -0.367 120.750 121.223 -0.176 0.000 2.083 1057 L HA -0.083 4.257 4.340 0.000 0.000 0.209 1057 L C 2.459 179.134 176.870 -0.324 0.000 1.083 1057 L CA 1.340 56.061 54.840 -0.198 0.000 0.752 1057 L CB -0.662 41.295 42.059 -0.170 0.000 0.899 1057 L HN 0.298 nan 8.230 nan 0.000 0.433 1058 A N -0.314 122.185 122.820 -0.536 0.000 1.902 1058 A HA -0.281 4.039 4.320 0.000 0.000 0.217 1058 A C 2.221 179.484 177.584 -0.535 0.000 1.181 1058 A CA 1.890 53.443 52.037 -0.807 0.000 0.623 1058 A CB -0.513 17.617 19.000 -1.450 0.000 0.818 1058 A HN 0.394 nan 8.150 nan 0.000 0.443 1059 Q N -0.036 119.499 119.800 -0.442 0.000 2.079 1059 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 1059 Q C 1.813 177.771 176.000 -0.069 0.000 0.974 1059 Q CA 1.633 57.380 55.803 -0.093 0.000 0.840 1059 Q CB -0.534 28.223 28.738 0.033 0.000 0.898 1059 Q HN 0.643 nan 8.270 nan 0.000 0.430 1060 L N -0.282 120.874 121.223 -0.113 0.000 2.083 1060 L HA -0.139 4.201 4.340 0.000 0.000 0.209 1060 L C 2.359 179.199 176.870 -0.050 0.000 1.083 1060 L CA 1.014 55.810 54.840 -0.074 0.000 0.752 1060 L CB -0.683 41.328 42.059 -0.080 0.000 0.899 1060 L HN 0.315 nan 8.230 nan 0.000 0.433 1061 A N 0.066 122.843 122.820 -0.071 0.000 1.877 1061 A HA -0.166 4.154 4.320 0.000 0.000 0.216 1061 A C 2.323 179.937 177.584 0.051 0.000 1.186 1061 A CA 1.937 53.965 52.037 -0.014 0.000 0.620 1061 A CB -0.917 18.060 19.000 -0.039 0.000 0.822 1061 A HN 0.307 nan 8.150 nan 0.000 0.443 1062 V N -2.033 117.929 119.914 0.080 0.000 2.515 1062 V HA -0.186 3.934 4.120 0.000 0.000 0.250 1062 V C 1.839 177.955 176.094 0.038 0.000 1.058 1062 V CA 2.211 64.561 62.300 0.083 0.000 1.064 1062 V CB -1.050 30.847 31.823 0.124 0.000 0.675 1062 V HN 0.597 nan 8.190 nan 0.000 0.461 1063 E N 0.927 121.142 120.200 0.026 0.000 2.150 1063 E HA -0.140 4.210 4.350 0.000 0.000 0.193 1063 E C 2.382 178.985 176.600 0.005 0.000 0.985 1063 E CA 1.352 57.760 56.400 0.012 0.000 0.814 1063 E CB -0.192 29.510 29.700 0.003 0.000 0.752 1063 E HN 0.669 nan 8.360 nan 0.000 0.466 1064 S N 0.613 116.315 115.700 0.003 0.000 2.368 1064 S HA -0.087 4.383 4.470 0.000 0.000 0.224 1064 S C 1.979 176.581 174.600 0.002 0.000 1.029 1064 S CA 0.607 58.807 58.200 0.001 0.000 0.988 1064 S CB -0.086 63.113 63.200 -0.001 0.000 0.838 1064 S HN 0.163 nan 8.310 nan 0.000 0.462 1065 I N 1.041 121.614 120.570 0.006 0.000 2.226 1065 I HA -0.149 4.021 4.170 0.000 0.000 0.245 1065 I C 2.770 178.883 176.117 -0.007 0.000 1.100 1065 I CA 1.111 62.409 61.300 -0.002 0.000 1.374 1065 I CB -0.256 37.740 38.000 -0.006 0.000 1.057 1065 I HN 0.248 nan 8.210 nan 0.000 0.413 1066 R N 0.316 120.814 120.500 -0.003 0.000 2.092 1066 R HA -0.180 4.160 4.340 0.000 0.000 0.231 1066 R C 2.164 178.462 176.300 -0.004 0.000 1.119 1066 R CA 1.200 57.297 56.100 -0.005 0.000 0.970 1066 R CB -0.308 29.991 30.300 -0.000 0.000 0.864 1066 R HN 0.426 nan 8.270 nan 0.000 0.440 1067 E N 1.639 121.838 120.200 -0.002 0.000 2.110 1067 E HA -0.207 4.143 4.350 0.000 0.000 0.193 1067 E C 1.268 177.866 176.600 -0.004 0.000 0.988 1067 E CA 1.390 57.789 56.400 -0.002 0.000 0.804 1067 E CB 0.136 29.834 29.700 -0.002 0.000 0.745 1067 E HN 0.475 nan 8.360 nan 0.000 0.458 1068 E N -0.983 119.214 120.200 -0.005 0.000 2.463 1068 E HA 0.067 4.417 4.350 0.000 0.000 0.191 1068 E C 0.941 177.536 176.600 -0.008 0.000 1.083 1068 E CA 0.488 56.884 56.400 -0.006 0.000 0.872 1068 E CB 0.446 30.143 29.700 -0.006 0.000 0.966 1068 E HN 0.338 nan 8.360 nan 0.000 0.491 1069 G N 0.200 108.995 108.800 -0.008 0.000 2.175 1069 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 1069 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 1069 G C 0.443 175.335 174.900 -0.014 0.000 0.982 1069 G CA -0.233 44.861 45.100 -0.010 0.000 0.641 1069 G HN 0.659 nan 8.290 nan 0.000 0.527 1070 G N -0.672 108.118 108.800 -0.017 0.000 2.537 1070 G HA2 0.546 4.506 3.960 0.000 0.000 0.297 1070 G HA3 0.546 4.506 3.960 0.000 0.000 0.297 1070 G C -0.822 174.063 174.900 -0.026 0.000 1.310 1070 G CA 0.307 45.392 45.100 -0.024 0.000 1.027 1070 G HN 0.439 nan 8.290 nan 0.000 0.505 1071 D N -1.135 119.243 120.400 -0.037 0.000 2.391 1071 D HA 0.621 5.261 4.640 0.000 0.000 0.245 1071 D C -0.219 176.045 176.300 -0.060 0.000 1.069 1071 D CA -0.100 53.876 54.000 -0.040 0.000 0.831 1071 D CB 1.479 42.254 40.800 -0.041 0.000 1.204 1071 D HN 0.620 nan 8.370 nan 0.000 0.503 1072 A N 3.323 126.111 122.820 -0.053 0.000 2.594 1072 A HA 0.650 4.970 4.320 0.000 0.000 0.296 1072 A C -1.623 175.938 177.584 -0.038 0.000 1.061 1072 A CA -0.900 51.091 52.037 -0.077 0.000 0.689 1072 A CB 1.553 20.507 19.000 -0.076 0.000 1.280 1072 A HN 0.612 nan 8.150 nan 0.000 0.406 1073 Q N 0.256 120.029 119.800 -0.046 0.000 2.418 1073 Q HA 0.802 5.142 4.340 0.000 0.000 0.282 1073 Q C -1.882 174.179 176.000 0.101 0.000 1.044 1073 Q CA -0.760 55.051 55.803 0.012 0.000 0.813 1073 Q CB 2.174 30.890 28.738 -0.036 0.000 1.428 1073 Q HN 1.057 nan 8.270 nan 0.000 0.402 1074 F N 2.449 122.374 119.950 -0.042 0.000 2.477 1074 F HA 0.595 5.123 4.527 0.000 0.000 0.335 1074 F C -1.677 174.064 175.800 -0.098 0.000 1.130 1074 F CA -1.573 56.419 58.000 -0.014 0.000 0.948 1074 F CB 1.221 40.251 39.000 0.049 0.000 1.154 1074 F HN 0.617 nan 8.300 nan 0.000 0.439 1075 I N 6.267 126.489 120.570 -0.581 0.000 2.328 1075 I HA 0.481 4.651 4.170 0.000 0.000 0.287 1075 I C -0.123 175.397 176.117 -0.995 0.000 1.012 1075 I CA -0.756 60.066 61.300 -0.797 0.000 1.195 1075 I CB 1.252 38.765 38.000 -0.812 0.000 1.350 1075 I HN 0.778 nan 8.210 nan 0.000 0.464 1076 A N 6.628 128.885 122.820 -0.938 0.000 2.301 1076 A HA 0.648 4.968 4.320 0.000 0.000 0.298 1076 A C -0.703 176.746 177.584 -0.224 0.000 1.185 1076 A CA -0.427 51.254 52.037 -0.592 0.000 0.830 1076 A CB 1.366 20.113 19.000 -0.422 0.000 1.112 1076 A HN 0.504 nan 8.150 nan 0.000 0.508 1077 V N 4.472 124.335 119.914 -0.084 0.000 2.638 1077 V HA 0.511 4.631 4.120 0.000 0.000 0.306 1077 V C -0.702 175.444 176.094 0.087 0.000 1.052 1077 V CA -0.957 61.374 62.300 0.052 0.000 0.885 1077 V CB 1.751 33.623 31.823 0.083 0.000 0.999 1077 V HN 0.963 nan 8.190 nan 0.000 0.424 1078 R N 6.142 126.712 120.500 0.116 0.000 2.340 1078 R HA 0.469 4.809 4.340 0.000 0.000 0.300 1078 R C -0.738 175.649 176.300 0.144 0.000 1.069 1078 R CA -0.248 55.918 56.100 0.109 0.000 0.984 1078 R CB 1.046 31.402 30.300 0.092 0.000 1.003 1078 R HN 0.702 nan 8.270 nan 0.000 0.459 1079 L N 5.017 126.322 121.223 0.138 0.000 2.732 1079 L HA 0.276 4.617 4.340 0.000 0.000 0.246 1079 L C -1.965 174.998 176.870 0.155 0.000 1.407 1079 L CA -1.554 53.391 54.840 0.176 0.000 0.861 1079 L CB 1.207 43.363 42.059 0.163 0.000 1.161 1079 L HN 0.260 nan 8.230 nan 0.000 0.510 1080 P HA 0.012 nan 4.420 nan 0.000 0.274 1080 P C -0.933 176.447 177.300 0.134 0.000 1.237 1080 P CA -0.058 63.109 63.100 0.113 0.000 0.793 1080 P CB 1.059 32.801 31.700 0.069 0.000 0.977 1081 H N 0.523 119.623 119.070 0.050 0.000 2.700 1081 H HA 0.502 5.058 4.556 0.000 0.000 0.269 1081 H C 0.606 175.950 175.328 0.027 0.000 1.222 1081 H CA 0.856 56.929 56.048 0.043 0.000 1.254 1081 H CB -0.707 29.081 29.762 0.044 0.000 1.413 1081 H HN 0.877 nan 8.280 nan 0.000 0.507 1088 D N 1.235 121.651 120.400 0.026 0.000 2.116 1088 D HA -0.144 4.496 4.640 0.000 0.000 0.193 1088 D C 1.054 177.369 176.300 0.025 0.000 0.998 1088 D CA 1.840 55.853 54.000 0.023 0.000 0.836 1088 D CB -0.132 40.677 40.800 0.015 0.000 0.951 1088 D HN 0.265 nan 8.370 nan 0.000 0.449 1089 D N -0.269 120.145 120.400 0.024 0.000 2.117 1089 D HA -0.076 4.564 4.640 0.000 0.000 0.197 1089 D C 2.001 178.326 176.300 0.042 0.000 0.987 1089 D CA 1.406 55.420 54.000 0.024 0.000 0.829 1089 D CB -0.395 40.417 40.800 0.020 0.000 0.961 1089 D HN 0.196 nan 8.370 nan 0.000 0.460 1090 A N 0.690 123.539 122.820 0.048 0.000 1.877 1090 A HA -0.219 4.101 4.320 0.000 0.000 0.216 1090 A C 2.073 179.695 177.584 0.063 0.000 1.186 1090 A CA 1.296 53.370 52.037 0.061 0.000 0.620 1090 A CB -0.476 18.561 19.000 0.060 0.000 0.822 1090 A HN 0.092 nan 8.150 nan 0.000 0.443 1091 Q N -0.849 118.983 119.800 0.052 0.000 2.096 1091 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 1091 Q C 2.102 178.139 176.000 0.062 0.000 0.982 1091 Q CA 1.515 57.349 55.803 0.051 0.000 0.850 1091 Q CB -0.724 28.038 28.738 0.039 0.000 0.901 1091 Q HN 0.584 nan 8.270 nan 0.000 0.422 1092 L N 0.674 121.932 121.223 0.058 0.000 2.083 1092 L HA -0.089 4.251 4.340 0.000 0.000 0.209 1092 L C 2.171 179.109 176.870 0.114 0.000 1.083 1092 L CA 1.949 56.830 54.840 0.067 0.000 0.752 1092 L CB -0.785 41.296 42.059 0.035 0.000 0.899 1092 L HN 0.144 nan 8.230 nan 0.000 0.433 1093 A N -0.645 122.244 122.820 0.116 0.000 1.902 1093 A HA -0.173 4.147 4.320 0.000 0.000 0.217 1093 A C 2.259 179.959 177.584 0.193 0.000 1.181 1093 A CA 1.941 54.084 52.037 0.177 0.000 0.623 1093 A CB -0.863 18.222 19.000 0.142 0.000 0.818 1093 A HN 0.484 nan 8.150 nan 0.000 0.443 1094 L N -0.764 120.535 121.223 0.126 0.000 2.046 1094 L HA -0.197 4.143 4.340 0.000 0.000 0.208 1094 L C 2.557 179.482 176.870 0.092 0.000 1.077 1094 L CA 1.615 56.512 54.840 0.094 0.000 0.747 1094 L CB -0.404 41.694 42.059 0.065 0.000 0.896 1094 L HN 0.358 nan 8.230 nan 0.000 0.432 1095 K N -0.749 119.716 120.400 0.108 0.000 2.147 1095 K HA -0.196 4.124 4.320 0.000 0.000 0.205 1095 K C 2.008 178.692 176.600 0.141 0.000 1.049 1095 K CA 1.422 57.771 56.287 0.103 0.000 0.936 1095 K CB -0.128 32.431 32.500 0.098 0.000 0.722 1095 K HN 0.166 nan 8.250 nan 0.000 0.446 1096 F N 1.317 121.292 119.950 0.041 0.000 2.179 1096 F HA 0.028 4.555 4.527 -0.000 0.000 0.292 1096 F C 1.782 177.615 175.800 0.054 0.000 1.089 1096 F CA 0.741 58.767 58.000 0.044 0.000 1.295 1096 F CB -0.180 38.846 39.000 0.045 0.000 1.041 1096 F HN -0.179 nan 8.300 nan 0.000 0.487 1097 I N 0.622 121.092 120.570 -0.167 0.000 2.208 1097 I HA -0.292 3.878 4.170 0.000 0.000 0.245 1097 I C 0.813 176.843 176.117 -0.145 0.000 1.097 1097 I CA 1.445 62.611 61.300 -0.223 0.000 1.363 1097 I CB -0.615 37.424 38.000 0.065 0.000 1.051 1097 I HN 0.082 nan 8.210 nan 0.000 0.413 1098 K N 0.208 120.576 120.400 -0.053 0.000 3.619 1098 K HA -0.143 4.177 4.320 0.000 0.000 0.275 1098 K C -2.267 174.344 176.600 0.018 0.000 0.993 1098 K CA -0.231 56.043 56.287 -0.022 0.000 0.787 1098 K CB -1.504 30.965 32.500 -0.052 0.000 1.431 1098 K HN 0.323 nan 8.250 nan 0.000 0.451 1099 P HA 0.004 nan 4.420 nan 0.000 0.272 1099 P C 0.182 177.479 177.300 -0.005 0.000 1.223 1099 P CA -0.115 63.007 63.100 0.036 0.000 0.784 1099 P CB 0.690 32.282 31.700 -0.180 0.000 0.923 1100 D N 1.039 121.446 120.400 0.012 0.000 2.123 1100 D HA -0.101 4.539 4.640 0.000 0.000 0.196 1100 D C 0.391 176.676 176.300 -0.026 0.000 0.992 1100 D CA 1.798 55.800 54.000 0.004 0.000 0.833 1100 D CB 0.186 40.997 40.800 0.018 0.000 0.954 1100 D HN 0.485 nan 8.370 nan 0.000 0.455 1101 K N -0.519 119.818 120.400 -0.106 0.000 2.422 1101 K HA 0.446 4.766 4.320 0.000 0.000 0.251 1101 K C -0.994 175.556 176.600 -0.083 0.000 0.933 1101 K CA -0.502 55.754 56.287 -0.051 0.000 0.798 1101 K CB 2.829 35.282 32.500 -0.079 0.000 1.238 1101 K HN -0.240 nan 8.250 nan 0.000 0.428 1102 S N 2.293 118.063 115.700 0.116 0.000 2.669 1102 S HA 0.462 4.932 4.470 0.000 0.000 0.315 1102 S C -1.429 173.381 174.600 0.351 0.000 1.106 1102 S CA -0.723 57.551 58.200 0.123 0.000 1.107 1102 S CB 0.211 63.452 63.200 0.069 0.000 0.990 1102 S HN 0.437 nan 8.310 nan 0.000 0.471 1103 W N 2.921 124.184 121.300 -0.061 0.000 2.703 1103 W HA 0.708 5.368 4.660 0.000 0.000 0.359 1103 W C 0.171 176.696 176.519 0.011 0.000 1.168 1103 W CA -1.044 56.289 57.345 -0.019 0.000 1.177 1103 W CB 0.787 30.238 29.460 -0.015 0.000 1.434 1103 W HN 0.348 nan 8.180 nan 0.000 0.618 1104 K N 1.524 122.075 120.400 0.252 0.000 2.543 1104 K HA 0.388 4.708 4.320 0.000 0.000 0.255 1104 K C -2.305 174.425 176.600 0.216 0.000 0.934 1104 K CA -0.707 55.688 56.287 0.181 0.000 0.810 1104 K CB 1.901 34.448 32.500 0.079 0.000 1.315 1104 K HN 0.416 nan 8.250 nan 0.000 0.433 1105 F N 3.642 123.637 119.950 0.075 0.000 2.671 1105 F HA 0.235 4.762 4.527 0.000 0.000 0.332 1105 F C -0.736 175.094 175.800 0.050 0.000 1.189 1105 F CA -0.820 57.217 58.000 0.062 0.000 0.988 1105 F CB 1.143 40.197 39.000 0.091 0.000 1.258 1105 F HN 0.422 nan 8.300 nan 0.000 0.471 1106 D N 6.664 126.889 120.400 -0.292 0.000 2.325 1106 D HA 0.118 4.759 4.640 0.000 0.000 0.251 1106 D C 1.256 177.455 176.300 -0.169 0.000 1.196 1106 D CA -0.058 53.846 54.000 -0.160 0.000 0.866 1106 D CB 0.910 41.593 40.800 -0.194 0.000 1.101 1106 D HN 0.722 nan 8.370 nan 0.000 0.476 1107 I N 1.394 122.040 120.570 0.127 0.000 3.564 1107 I HA 0.006 4.176 4.170 0.000 0.000 0.294 1107 I C 1.849 178.065 176.117 0.164 0.000 1.289 1107 I CA -0.065 61.390 61.300 0.259 0.000 1.325 1107 I CB 0.056 38.252 38.000 0.327 0.000 1.039 1107 I HN 0.101 nan 8.210 nan 0.000 0.474 1108 K N 2.908 123.288 120.400 -0.033 0.000 2.015 1108 K HA -0.256 4.064 4.320 0.000 0.000 0.216 1108 K C 2.260 178.843 176.600 -0.029 0.000 1.052 1108 K CA 2.872 59.029 56.287 -0.217 0.000 0.937 1108 K CB -0.817 31.445 32.500 -0.396 0.000 0.719 1108 K HN 0.596 nan 8.250 nan 0.000 0.446 1109 S N -1.186 114.490 115.700 -0.039 0.000 2.399 1109 S HA -0.142 4.328 4.470 0.000 0.000 0.231 1109 S C 2.007 176.653 174.600 0.077 0.000 1.022 1109 S CA 1.661 59.864 58.200 0.005 0.000 0.983 1109 S CB -0.924 62.258 63.200 -0.030 0.000 0.803 1109 S HN 0.429 nan 8.310 nan 0.000 0.480 1110 T N 2.163 116.789 114.554 0.119 0.000 2.770 1110 T HA 0.041 4.391 4.350 0.000 0.000 0.263 1110 T C 1.926 176.744 174.700 0.197 0.000 1.039 1110 T CA 1.361 63.564 62.100 0.172 0.000 1.142 1110 T CB -0.540 68.462 68.868 0.223 0.000 0.868 1110 T HN 0.297 nan 8.240 nan 0.000 0.435 1111 V N 1.622 121.658 119.914 0.203 0.000 2.407 1111 V HA -0.155 3.965 4.120 0.000 0.000 0.248 1111 V C 2.683 178.924 176.094 0.245 0.000 1.055 1111 V CA 1.678 64.106 62.300 0.214 0.000 1.049 1111 V CB -0.764 31.196 31.823 0.229 0.000 0.662 1111 V HN 0.420 nan 8.190 nan 0.000 0.455 1112 S N 0.179 116.001 115.700 0.204 0.000 2.368 1112 S HA -0.120 4.350 4.470 0.000 0.000 0.224 1112 S C 2.251 176.938 174.600 0.146 0.000 1.029 1112 S CA 1.337 59.632 58.200 0.159 0.000 0.988 1112 S CB -0.438 62.824 63.200 0.103 0.000 0.838 1112 S HN 0.650 nan 8.310 nan 0.000 0.462 1113 A N 0.933 123.840 122.820 0.146 0.000 1.877 1113 A HA -0.081 4.239 4.320 0.000 0.000 0.216 1113 A C 1.907 179.580 177.584 0.148 0.000 1.186 1113 A CA 1.439 53.551 52.037 0.125 0.000 0.620 1113 A CB -0.886 18.187 19.000 0.121 0.000 0.822 1113 A HN 0.500 nan 8.150 nan 0.000 0.443 1114 F N 0.659 120.657 119.950 0.080 0.000 2.102 1114 F HA -0.150 4.377 4.527 0.000 0.000 0.298 1114 F C 2.773 178.640 175.800 0.112 0.000 1.105 1114 F CA 1.923 59.977 58.000 0.090 0.000 1.239 1114 F CB -0.393 38.652 39.000 0.075 0.000 0.991 1114 F HN 0.237 nan 8.300 nan 0.000 0.474 1115 S N -0.049 115.816 115.700 0.275 0.000 2.359 1115 S HA -0.216 4.254 4.470 0.000 0.000 0.224 1115 S C 1.822 176.474 174.600 0.087 0.000 1.035 1115 S CA 1.884 60.190 58.200 0.177 0.000 1.018 1115 S CB -0.622 62.683 63.200 0.176 0.000 0.876 1115 S HN 0.487 nan 8.310 nan 0.000 0.448 1116 D N 0.502 120.943 120.400 0.068 0.000 2.144 1116 D HA -0.081 4.559 4.640 0.000 0.000 0.200 1116 D C 2.101 178.399 176.300 -0.004 0.000 0.978 1116 D CA 1.064 55.087 54.000 0.039 0.000 0.833 1116 D CB -0.542 40.281 40.800 0.038 0.000 0.961 1116 D HN 0.436 nan 8.370 nan 0.000 0.470 1117 Q N -0.244 119.528 119.800 -0.047 0.000 2.079 1117 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 1117 Q C 2.017 177.924 176.000 -0.154 0.000 0.974 1117 Q CA 1.185 56.925 55.803 -0.105 0.000 0.840 1117 Q CB -0.591 28.061 28.738 -0.142 0.000 0.898 1117 Q HN 0.386 nan 8.270 nan 0.000 0.430 1118 Y N 0.292 120.396 120.300 -0.327 0.000 2.128 1118 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 1118 Y C 2.345 178.165 175.900 -0.134 0.000 1.154 1118 Y CA 2.237 60.163 58.100 -0.290 0.000 1.149 1118 Y CB -0.063 38.205 38.460 -0.320 0.000 0.976 1118 Y HN 0.216 nan 8.280 nan 0.000 0.505 1119 Q N 0.845 120.689 119.800 0.073 0.000 2.084 1119 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 1119 Q C 2.173 178.148 176.000 -0.042 0.000 0.978 1119 Q CA 2.326 58.157 55.803 0.047 0.000 0.844 1119 Q CB -0.369 28.411 28.738 0.070 0.000 0.898 1119 Q HN 0.845 nan 8.270 nan 0.000 0.426 1120 Q N -0.849 118.916 119.800 -0.057 0.000 2.230 1120 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 1120 Q C 1.518 177.457 176.000 -0.102 0.000 0.963 1120 Q CA 1.180 56.945 55.803 -0.064 0.000 0.866 1120 Q CB -0.043 28.666 28.738 -0.048 0.000 0.931 1120 Q HN 0.202 nan 8.270 nan 0.000 0.452 1121 E N 0.888 120.989 120.200 -0.164 0.000 2.076 1121 E HA -0.088 4.262 4.350 0.000 0.000 0.190 1121 E C 2.073 178.540 176.600 -0.222 0.000 0.979 1121 E CA 1.921 58.203 56.400 -0.195 0.000 0.807 1121 E CB 0.085 29.633 29.700 -0.253 0.000 0.761 1121 E HN 0.675 nan 8.360 nan 0.000 0.454 1122 T N -3.526 110.841 114.554 -0.311 0.000 3.015 1122 T HA 0.281 4.631 4.350 0.000 0.000 0.250 1122 T C 1.565 176.186 174.700 -0.131 0.000 1.057 1122 T CA 0.921 62.859 62.100 -0.269 0.000 1.066 1122 T CB 0.621 69.215 68.868 -0.456 0.000 0.959 1122 T HN 0.242 nan 8.240 nan 0.000 0.488 1123 G N 1.414 110.157 108.800 -0.095 0.000 2.179 1123 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 1123 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 1123 G C -0.439 174.466 174.900 0.007 0.000 0.977 1123 G CA 0.174 45.254 45.100 -0.034 0.000 0.641 1123 G HN 0.622 nan 8.290 nan 0.000 0.533 1124 D N 0.308 120.726 120.400 0.030 0.000 2.185 1124 D HA 0.464 5.104 4.640 0.000 0.000 0.247 1124 D C 0.266 176.686 176.300 0.199 0.000 1.027 1124 D CA -0.289 53.783 54.000 0.120 0.000 0.861 1124 D CB 1.449 42.359 40.800 0.184 0.000 1.202 1124 D HN 0.407 nan 8.370 nan 0.000 0.453 1125 Q N 1.314 121.201 119.800 0.146 0.000 2.261 1125 Q HA 0.250 4.590 4.340 0.000 0.000 0.252 1125 Q C -0.737 175.331 176.000 0.113 0.000 0.915 1125 Q CA -0.797 55.084 55.803 0.130 0.000 0.915 1125 Q CB 0.923 29.710 28.738 0.081 0.000 1.204 1125 Q HN 0.234 nan 8.270 nan 0.000 0.421 1126 L N 4.537 125.798 121.223 0.064 0.000 2.477 1126 L HA 0.099 4.439 4.340 0.000 0.000 0.272 1126 L C 0.223 177.089 176.870 -0.007 0.000 1.157 1126 L CA 0.792 55.592 54.840 -0.067 0.000 0.889 1126 L CB 0.508 42.505 42.059 -0.104 0.000 1.158 1126 L HN 0.840 nan 8.230 nan 0.000 0.473 1127 T N -0.009 114.546 114.554 0.002 0.000 2.795 1127 T HA 0.007 4.357 4.350 0.000 0.000 0.314 1127 T C 1.012 175.736 174.700 0.040 0.000 1.069 1127 T CA -0.030 62.096 62.100 0.043 0.000 1.071 1127 T CB 0.468 69.383 68.868 0.078 0.000 0.988 1127 T HN 0.653 nan 8.240 nan 0.000 0.543 1128 D N -0.176 120.264 120.400 0.066 0.000 2.123 1128 D HA -0.137 4.503 4.640 0.000 0.000 0.196 1128 D C 1.492 177.839 176.300 0.079 0.000 0.992 1128 D CA 1.111 55.148 54.000 0.062 0.000 0.833 1128 D CB -0.407 40.441 40.800 0.078 0.000 0.954 1128 D HN 0.571 nan 8.370 nan 0.000 0.455 1129 F N 1.155 121.097 119.950 -0.014 0.000 2.102 1129 F HA -0.102 4.425 4.527 0.000 0.000 0.298 1129 F C 2.003 177.777 175.800 -0.043 0.000 1.105 1129 F CA 1.361 59.349 58.000 -0.020 0.000 1.239 1129 F CB -0.419 38.575 39.000 -0.010 0.000 0.991 1129 F HN -0.040 nan 8.300 nan 0.000 0.474 1130 N N 0.630 119.247 118.700 -0.139 0.000 2.270 1130 N HA -0.174 4.566 4.740 0.000 0.000 0.181 1130 N C 1.898 177.263 175.510 -0.242 0.000 1.016 1130 N CA 1.094 53.990 53.050 -0.257 0.000 0.870 1130 N CB -0.423 37.993 38.487 -0.118 0.000 0.979 1130 N HN 0.396 nan 8.380 nan 0.000 0.431 1131 K N 0.944 121.252 120.400 -0.154 0.000 2.148 1131 K HA -0.048 4.272 4.320 0.000 0.000 0.204 1131 K C 1.977 178.468 176.600 -0.182 0.000 1.050 1131 K CA 1.207 57.418 56.287 -0.126 0.000 0.942 1131 K CB -0.216 32.246 32.500 -0.063 0.000 0.724 1131 K HN 0.088 nan 8.250 nan 0.000 0.446 1132 G N 0.986 109.660 108.800 -0.210 0.000 2.422 1132 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 1132 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 1132 G C 1.290 176.032 174.900 -0.263 0.000 1.146 1132 G CA 0.628 45.599 45.100 -0.215 0.000 0.769 1132 G HN 0.295 nan 8.290 nan 0.000 0.547 1133 N N 0.317 118.794 118.700 -0.372 0.000 2.270 1133 N HA -0.066 4.674 4.740 0.000 0.000 0.181 1133 N C 2.304 177.663 175.510 -0.250 0.000 1.016 1133 N CA 0.762 53.611 53.050 -0.336 0.000 0.870 1133 N CB -0.170 38.066 38.487 -0.417 0.000 0.979 1133 N HN 0.195 nan 8.380 nan 0.000 0.431 1134 V N 1.711 121.466 119.914 -0.266 0.000 2.358 1134 V HA -0.196 3.924 4.120 0.000 0.000 0.246 1134 V C 2.154 178.125 176.094 -0.205 0.000 1.047 1134 V CA 1.460 63.578 62.300 -0.303 0.000 1.035 1134 V CB -0.327 31.281 31.823 -0.359 0.000 0.658 1134 V HN 0.284 nan 8.190 nan 0.000 0.452 1135 K N 0.401 120.702 120.400 -0.165 0.000 2.026 1135 K HA -0.150 4.170 4.320 0.000 0.000 0.208 1135 K C 2.322 178.886 176.600 -0.060 0.000 1.048 1135 K CA 1.568 57.794 56.287 -0.102 0.000 0.929 1135 K CB -0.454 31.954 32.500 -0.154 0.000 0.713 1135 K HN 0.471 nan 8.250 nan 0.000 0.439 1136 A N 1.552 124.322 122.820 -0.084 0.000 1.902 1136 A HA -0.164 4.156 4.320 0.000 0.000 0.217 1136 A C 2.057 179.624 177.584 -0.029 0.000 1.181 1136 A CA 1.369 53.378 52.037 -0.046 0.000 0.623 1136 A CB -0.365 18.594 19.000 -0.068 0.000 0.818 1136 A HN 0.203 nan 8.150 nan 0.000 0.443 1137 R N -1.065 119.397 120.500 -0.064 0.000 2.148 1137 R HA -0.032 4.309 4.340 0.000 0.000 0.223 1137 R C 2.040 178.316 176.300 -0.040 0.000 1.088 1137 R CA 1.518 57.592 56.100 -0.044 0.000 0.985 1137 R CB -0.445 29.807 30.300 -0.081 0.000 0.880 1137 R HN 0.491 nan 8.270 nan 0.000 0.451 1138 T N 0.394 114.918 114.554 -0.050 0.000 2.904 1138 T HA -0.044 4.306 4.350 0.000 0.000 0.267 1138 T C 1.655 176.362 174.700 0.011 0.000 1.059 1138 T CA 0.908 63.000 62.100 -0.013 0.000 1.137 1138 T CB -0.017 68.868 68.868 0.028 0.000 0.879 1138 T HN 0.238 nan 8.240 nan 0.000 0.467 1139 R N 0.524 121.042 120.500 0.030 0.000 2.115 1139 R HA 0.072 4.412 4.340 0.000 0.000 0.230 1139 R C 2.489 178.808 176.300 0.032 0.000 1.111 1139 R CA 0.842 56.967 56.100 0.041 0.000 0.976 1139 R CB -0.299 30.037 30.300 0.059 0.000 0.870 1139 R HN 0.310 nan 8.270 nan 0.000 0.445 1140 M N 1.045 120.678 119.600 0.055 0.000 2.099 1140 M HA -0.131 4.349 4.480 0.000 0.000 0.262 1140 M C 1.967 178.358 176.300 0.151 0.000 1.067 1140 M CA 1.756 57.134 55.300 0.130 0.000 1.124 1140 M CB -0.277 32.394 32.600 0.118 0.000 1.353 1140 M HN 0.099 nan 8.290 nan 0.000 0.410 1141 I N 0.682 121.278 120.570 0.044 0.000 2.226 1141 I HA -0.264 3.906 4.170 0.000 0.000 0.245 1141 I C 2.626 178.710 176.117 -0.055 0.000 1.100 1141 I CA 1.192 62.498 61.300 0.010 0.000 1.374 1141 I CB -0.782 37.198 38.000 -0.033 0.000 1.057 1141 I HN 0.339 nan 8.210 nan 0.000 0.413 1142 A N 0.340 123.057 122.820 -0.172 0.000 1.877 1142 A HA -0.269 4.051 4.320 0.000 0.000 0.216 1142 A C 2.257 179.720 177.584 -0.201 0.000 1.186 1142 A CA 1.674 53.471 52.037 -0.400 0.000 0.620 1142 A CB -0.661 18.027 19.000 -0.520 0.000 0.822 1142 A HN 0.453 nan 8.150 nan 0.000 0.443 1143 Q N -1.967 117.780 119.800 -0.088 0.000 2.124 1143 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 1143 Q C 1.844 177.749 176.000 -0.158 0.000 0.977 1143 Q CA 1.742 57.481 55.803 -0.106 0.000 0.850 1143 Q CB -0.271 28.409 28.738 -0.097 0.000 0.901 1143 Q HN 0.830 nan 8.270 nan 0.000 0.429 1144 Y N -0.255 120.009 120.300 -0.060 0.000 2.373 1144 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 1144 Y C 2.213 178.085 175.900 -0.047 0.000 1.129 1144 Y CA 0.802 58.876 58.100 -0.043 0.000 1.226 1144 Y CB -0.084 38.355 38.460 -0.036 0.000 1.000 1144 Y HN 0.146 nan 8.280 nan 0.000 0.549 1145 A N 0.106 122.952 122.820 0.045 0.000 1.898 1145 A HA -0.133 4.187 4.320 0.000 0.000 0.216 1145 A C 2.158 179.751 177.584 0.015 0.000 1.181 1145 A CA 1.528 53.573 52.037 0.015 0.000 0.620 1145 A CB -0.880 18.088 19.000 -0.053 0.000 0.819 1145 A HN 0.442 nan 8.150 nan 0.000 0.442 1146 I N -0.232 120.328 120.570 -0.016 0.000 2.179 1146 I HA -0.196 3.974 4.170 0.000 0.000 0.242 1146 I C 2.726 178.796 176.117 -0.078 0.000 1.088 1146 I CA 1.152 62.445 61.300 -0.012 0.000 1.357 1146 I CB -0.700 37.254 38.000 -0.077 0.000 1.051 1146 I HN 0.393 nan 8.210 nan 0.000 0.409 1147 G N 0.558 109.288 108.800 -0.116 0.000 2.440 1147 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 1147 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 1147 G C 1.719 176.588 174.900 -0.051 0.000 1.154 1147 G CA 0.892 45.916 45.100 -0.125 0.000 0.767 1147 G HN 0.504 nan 8.290 nan 0.000 0.552 1148 G N -0.392 108.410 108.800 0.003 0.000 2.408 1148 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 1148 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 1148 G C 1.832 176.746 174.900 0.023 0.000 1.150 1148 G CA 0.905 46.023 45.100 0.031 0.000 0.776 1148 G HN 0.378 nan 8.290 nan 0.000 0.542 1149 Q N 0.069 119.888 119.800 0.031 0.000 2.083 1149 Q HA -0.034 4.307 4.340 0.000 0.000 0.198 1149 Q C 1.916 177.939 176.000 0.038 0.000 0.969 1149 Q CA 0.925 56.760 55.803 0.052 0.000 0.838 1149 Q CB 0.022 28.821 28.738 0.102 0.000 0.900 1149 Q HN 0.443 nan 8.270 nan 0.000 0.436 1150 E N -0.879 119.320 120.200 -0.001 0.000 2.481 1150 E HA 0.153 4.503 4.350 0.000 0.000 0.198 1150 E C 0.578 177.142 176.600 -0.061 0.000 1.027 1150 E CA 0.376 56.756 56.400 -0.034 0.000 0.900 1150 E CB 0.735 30.370 29.700 -0.109 0.000 0.993 1150 E HN 0.420 nan 8.360 nan 0.000 0.482 1151 G N 1.837 110.606 108.800 -0.052 0.000 2.246 1151 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 1151 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 1151 G C 0.030 174.871 174.900 -0.100 0.000 1.055 1151 G CA 0.390 45.453 45.100 -0.062 0.000 0.851 1151 G HN 0.187 nan 8.290 nan 0.000 0.500 1152 L N -0.855 120.301 121.223 -0.112 0.000 2.330 1152 L HA 0.692 5.032 4.340 0.000 0.000 0.271 1152 L C 0.830 177.633 176.870 -0.113 0.000 1.013 1152 L CA -1.297 53.456 54.840 -0.144 0.000 0.816 1152 L CB 1.655 43.622 42.059 -0.154 0.000 1.287 1152 L HN -0.006 nan 8.230 nan 0.000 0.435 1153 L N 1.961 123.128 121.223 -0.092 0.000 2.326 1153 L HA 0.367 4.707 4.340 0.000 0.000 0.278 1153 L C -0.315 176.558 176.870 0.005 0.000 1.092 1153 L CA -0.772 54.068 54.840 0.001 0.000 0.810 1153 L CB 1.652 43.785 42.059 0.124 0.000 1.153 1153 L HN 0.264 nan 8.230 nan 0.000 0.439 1154 V N 4.850 124.674 119.914 -0.151 0.000 2.432 1154 V HA 0.202 4.322 4.120 0.000 0.000 0.271 1154 V C 0.435 176.483 176.094 -0.076 0.000 1.046 1154 V CA -0.308 61.857 62.300 -0.225 0.000 0.945 1154 V CB 1.119 32.548 31.823 -0.656 0.000 0.992 1154 V HN 0.481 nan 8.190 nan 0.000 0.471 1155 L N 4.364 125.567 121.223 -0.033 0.000 2.375 1155 L HA 0.680 5.020 4.340 0.000 0.000 0.271 1155 L C 0.866 177.707 176.870 -0.049 0.000 1.107 1155 L CA 0.098 54.899 54.840 -0.064 0.000 0.806 1155 L CB 1.068 43.057 42.059 -0.117 0.000 1.146 1155 L HN 0.754 nan 8.230 nan 0.000 0.447 1156 G N -0.768 107.996 108.800 -0.059 0.000 2.453 1156 G HA2 0.469 4.429 3.960 0.000 0.000 0.323 1156 G HA3 0.469 4.429 3.960 0.000 0.000 0.323 1156 G C 0.291 175.154 174.900 -0.062 0.000 1.198 1156 G CA -0.209 44.857 45.100 -0.056 0.000 0.959 1156 G HN 0.627 nan 8.290 nan 0.000 0.482 1157 T N -1.578 112.942 114.554 -0.057 0.000 3.145 1157 T HA 0.152 4.503 4.350 0.000 0.000 0.255 1157 T C 0.368 175.043 174.700 -0.041 0.000 1.039 1157 T CA -0.195 61.894 62.100 -0.019 0.000 0.928 1157 T CB 0.003 68.887 68.868 0.027 0.000 1.029 1157 T HN 0.421 nan 8.240 nan 0.000 0.554 1158 D N 2.651 122.956 120.400 -0.158 0.000 2.443 1158 D HA 0.246 4.886 4.640 0.000 0.000 0.239 1158 D C 0.154 176.380 176.300 -0.124 0.000 1.136 1158 D CA 0.378 54.213 54.000 -0.275 0.000 0.879 1158 D CB 0.407 40.984 40.800 -0.372 0.000 1.195 1158 D HN 0.770 nan 8.370 nan 0.000 0.443 1159 H N 0.177 119.219 119.070 -0.047 0.000 2.966 1159 H HA 0.633 5.189 4.556 0.000 0.000 0.330 1159 H C 0.465 175.818 175.328 0.042 0.000 1.292 1159 H CA -0.450 55.593 56.048 -0.007 0.000 1.127 1159 H CB 0.799 30.560 29.762 -0.001 0.000 1.863 1159 H HN 0.204 nan 8.280 nan 0.000 0.543 1160 A N 0.646 123.625 122.820 0.266 0.000 1.908 1160 A HA -0.089 4.231 4.320 0.000 0.000 0.218 1160 A C 2.330 180.080 177.584 0.277 0.000 1.181 1160 A CA 2.511 54.677 52.037 0.215 0.000 0.627 1160 A CB -1.575 17.521 19.000 0.159 0.000 0.818 1160 A HN 0.946 nan 8.150 nan 0.000 0.445 1161 A N -0.840 122.259 122.820 0.465 0.000 2.015 1161 A HA -0.129 4.191 4.320 0.000 0.000 0.219 1161 A C 2.007 179.812 177.584 0.370 0.000 1.163 1161 A CA 1.735 54.037 52.037 0.442 0.000 0.646 1161 A CB -0.359 18.955 19.000 0.522 0.000 0.806 1161 A HN 0.705 nan 8.150 nan 0.000 0.448 1162 E N -0.511 119.762 120.200 0.122 0.000 2.140 1162 E HA 0.093 4.443 4.350 0.000 0.000 0.191 1162 E C 2.108 178.811 176.600 0.170 0.000 0.973 1162 E CA 0.636 57.057 56.400 0.035 0.000 0.829 1162 E CB -0.147 29.310 29.700 -0.405 0.000 0.781 1162 E HN 0.486 nan 8.360 nan 0.000 0.466 1163 A N 1.057 123.938 122.820 0.103 0.000 1.902 1163 A HA -0.127 4.193 4.320 0.000 0.000 0.217 1163 A C 2.364 180.098 177.584 0.250 0.000 1.181 1163 A CA 1.327 53.477 52.037 0.188 0.000 0.623 1163 A CB -0.920 18.142 19.000 0.104 0.000 0.818 1163 A HN 0.271 nan 8.150 nan 0.000 0.443 1164 V N 0.754 120.832 119.914 0.273 0.000 2.332 1164 V HA -0.216 3.904 4.120 0.000 0.000 0.248 1164 V C 2.668 178.930 176.094 0.281 0.000 1.055 1164 V CA 3.043 65.561 62.300 0.365 0.000 1.038 1164 V CB -0.688 31.291 31.823 0.260 0.000 0.651 1164 V HN 0.824 nan 8.190 nan 0.000 0.450 1165 T N -2.995 111.672 114.554 0.188 0.000 3.081 1165 T HA 0.242 4.593 4.350 0.000 0.000 0.250 1165 T C 1.517 176.276 174.700 0.099 0.000 1.100 1165 T CA 0.737 62.912 62.100 0.125 0.000 1.038 1165 T CB 0.088 69.008 68.868 0.087 0.000 0.962 1165 T HN 1.363 nan 8.240 nan 0.000 0.516 1166 G N 1.444 110.303 108.800 0.100 0.000 2.321 1166 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 1166 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 1166 G C -0.170 174.529 174.900 -0.333 0.000 1.018 1166 G CA 0.168 45.178 45.100 -0.149 0.000 0.855 1166 G HN 0.647 nan 8.290 nan 0.000 0.507 1167 F N 1.705 121.595 119.950 -0.099 0.000 2.384 1167 F HA 0.609 5.136 4.527 0.000 0.000 0.359 1167 F C 0.253 176.097 175.800 0.073 0.000 1.143 1167 F CA -1.308 56.647 58.000 -0.074 0.000 1.216 1167 F CB -0.263 38.744 39.000 0.012 0.000 1.512 1167 F HN 0.308 nan 8.300 nan 0.000 0.573 1168 F N 0.472 120.236 119.950 -0.311 0.000 2.725 1168 F HA 0.443 4.970 4.527 0.000 0.000 0.309 1168 F C -1.135 174.493 175.800 -0.286 0.000 1.132 1168 F CA -1.384 56.471 58.000 -0.242 0.000 0.957 1168 F CB 0.310 39.236 39.000 -0.125 0.000 1.286 1168 F HN -0.186 nan 8.300 nan 0.000 0.440 1169 T N 1.972 116.495 114.554 -0.052 0.000 2.794 1169 T HA 0.214 4.564 4.350 0.000 0.000 0.296 1169 T C -0.216 174.475 174.700 -0.015 0.000 0.949 1169 T CA -0.443 61.575 62.100 -0.137 0.000 1.101 1169 T CB 0.634 69.424 68.868 -0.129 0.000 0.905 1169 T HN 0.782 nan 8.240 nan 0.000 0.516 1170 K N 2.817 123.110 120.400 -0.177 0.000 2.451 1170 K HA 0.031 4.351 4.320 0.000 0.000 0.280 1170 K C -0.215 176.244 176.600 -0.235 0.000 1.020 1170 K CA 0.028 56.147 56.287 -0.280 0.000 1.008 1170 K CB -0.173 32.027 32.500 -0.500 0.000 0.917 1170 K HN 0.822 nan 8.250 nan 0.000 0.478 1171 Y N 0.295 120.625 120.300 0.051 0.000 4.798 1171 Y HA -0.342 4.208 4.550 0.000 0.000 0.237 1171 Y C 0.901 176.797 175.900 -0.006 0.000 1.017 1171 Y CA -0.089 58.012 58.100 0.002 0.000 2.010 1171 Y CB -1.694 36.751 38.460 -0.026 0.000 1.582 1171 Y HN 0.853 nan 8.280 nan 0.000 0.621 1172 G N 0.731 109.601 108.800 0.117 0.000 3.198 1172 G HA2 0.086 4.046 3.960 0.000 0.000 0.203 1172 G HA3 0.086 4.046 3.960 0.000 0.000 0.203 1172 G C 0.750 175.699 174.900 0.083 0.000 1.950 1172 G CA 0.472 45.611 45.100 0.066 0.000 0.798 1172 G HN 0.234 nan 8.290 nan 0.000 0.720 1173 D N 0.534 120.975 120.400 0.067 0.000 2.348 1173 D HA 0.045 4.685 4.640 0.000 0.000 0.216 1173 D C 2.002 178.301 176.300 -0.001 0.000 0.970 1173 D CA 0.887 54.915 54.000 0.047 0.000 0.889 1173 D CB -0.649 40.178 40.800 0.045 0.000 0.912 1173 D HN 0.386 nan 8.370 nan 0.000 0.524 1174 G N 0.118 108.943 108.800 0.042 0.000 2.712 1174 G HA2 0.145 4.105 3.960 0.000 0.000 0.212 1174 G HA3 0.145 4.105 3.960 0.000 0.000 0.212 1174 G C 0.888 175.786 174.900 -0.004 0.000 1.142 1174 G CA 0.127 45.172 45.100 -0.091 0.000 0.789 1174 G HN 0.438 nan 8.290 nan 0.000 0.535 1175 G N 0.034 108.897 108.800 0.105 0.000 2.327 1175 G HA2 0.664 4.624 3.960 0.000 0.000 0.302 1175 G HA3 0.664 4.624 3.960 0.000 0.000 0.302 1175 G C -0.411 174.632 174.900 0.238 0.000 1.113 1175 G CA 0.578 45.787 45.100 0.183 0.000 0.921 1175 G HN 0.621 nan 8.290 nan 0.000 0.425 1176 A N 2.404 125.352 122.820 0.215 0.000 2.581 1176 A HA 0.696 5.016 4.320 0.000 0.000 0.290 1176 A C 0.116 177.813 177.584 0.188 0.000 1.119 1176 A CA -0.524 51.629 52.037 0.193 0.000 0.670 1176 A CB 0.906 19.931 19.000 0.042 0.000 1.280 1176 A HN 0.396 nan 8.150 nan 0.000 0.425 1177 D N -0.568 119.897 120.400 0.109 0.000 2.323 1177 D HA 0.202 4.842 4.640 0.000 0.000 0.218 1177 D C 0.519 176.782 176.300 -0.061 0.000 0.973 1177 D CA 1.574 55.626 54.000 0.086 0.000 0.890 1177 D CB 0.300 41.162 40.800 0.104 0.000 1.011 1177 D HN 0.587 nan 8.370 nan 0.000 0.499 1178 L N -2.249 118.911 121.223 -0.105 0.000 2.465 1178 L HA 0.556 4.896 4.340 0.000 0.000 0.257 1178 L C -1.649 175.189 176.870 -0.053 0.000 0.988 1178 L CA -1.004 53.739 54.840 -0.161 0.000 0.827 1178 L CB 2.160 43.964 42.059 -0.425 0.000 1.397 1178 L HN -0.320 nan 8.230 nan 0.000 0.410 1179 L N 2.741 123.983 121.223 0.031 0.000 2.353 1179 L HA 0.466 4.806 4.340 0.000 0.000 0.270 1179 L C -1.747 175.150 176.870 0.045 0.000 1.003 1179 L CA -1.204 53.633 54.840 -0.006 0.000 0.862 1179 L CB 1.806 43.822 42.059 -0.070 0.000 1.221 1179 L HN 0.520 nan 8.230 nan 0.000 0.430 1180 P HA -0.035 nan 4.420 nan 0.000 0.229 1180 P C 0.996 178.280 177.300 -0.026 0.000 1.160 1180 P CA 0.744 63.885 63.100 0.067 0.000 0.777 1180 P CB 0.583 32.270 31.700 -0.023 0.000 0.814 1181 L N -0.765 120.441 121.223 -0.029 0.000 2.607 1181 L HA 0.147 4.487 4.340 0.000 0.000 0.228 1181 L C 0.565 177.438 176.870 0.005 0.000 1.123 1181 L CA -0.016 54.821 54.840 -0.006 0.000 0.890 1181 L CB -0.898 41.189 42.059 0.047 0.000 1.103 1181 L HN -0.178 nan 8.230 nan 0.000 0.468 1182 T N 0.945 115.468 114.554 -0.051 0.000 2.905 1182 T HA 0.216 4.566 4.350 0.000 0.000 0.299 1182 T C 1.287 175.977 174.700 -0.015 0.000 1.024 1182 T CA 1.216 63.291 62.100 -0.042 0.000 1.151 1182 T CB 0.921 69.711 68.868 -0.130 0.000 0.987 1182 T HN 0.626 nan 8.240 nan 0.000 0.535 1183 G N 2.440 111.276 108.800 0.060 0.000 2.258 1183 G HA2 -0.215 3.745 3.960 0.000 0.000 0.233 1183 G HA3 -0.215 3.745 3.960 0.000 0.000 0.233 1183 G C 0.115 175.046 174.900 0.051 0.000 1.006 1183 G CA -0.343 44.801 45.100 0.073 0.000 0.620 1183 G HN 0.677 nan 8.290 nan 0.000 0.511 1184 L N 2.511 123.757 121.223 0.039 0.000 2.349 1184 L HA 0.532 4.873 4.340 0.000 0.000 0.275 1184 L C 1.512 178.387 176.870 0.009 0.000 1.115 1184 L CA -0.021 54.819 54.840 -0.000 0.000 0.820 1184 L CB 1.137 43.166 42.059 -0.049 0.000 1.135 1184 L HN 0.428 nan 8.230 nan 0.000 0.445 1185 T N -1.331 113.215 114.554 -0.013 0.000 2.824 1185 T HA 0.179 4.529 4.350 0.000 0.000 0.277 1185 T C 0.917 175.546 174.700 -0.118 0.000 0.975 1185 T CA -0.759 61.347 62.100 0.010 0.000 0.966 1185 T CB 1.537 70.424 68.868 0.032 0.000 1.054 1185 T HN 0.477 nan 8.240 nan 0.000 0.533 1186 K N 0.598 120.943 120.400 -0.093 0.000 2.032 1186 K HA -0.134 4.186 4.320 0.000 0.000 0.209 1186 K C 2.573 179.073 176.600 -0.167 0.000 1.048 1186 K CA 1.817 57.972 56.287 -0.220 0.000 0.927 1186 K CB -0.323 32.082 32.500 -0.158 0.000 0.712 1186 K HN 0.745 nan 8.250 nan 0.000 0.441 1187 R N 0.027 120.479 120.500 -0.080 0.000 2.115 1187 R HA -0.080 4.260 4.340 0.000 0.000 0.226 1187 R C 2.029 178.277 176.300 -0.087 0.000 1.100 1187 R CA 1.323 57.383 56.100 -0.067 0.000 0.980 1187 R CB -0.505 29.779 30.300 -0.027 0.000 0.875 1187 R HN 0.286 nan 8.270 nan 0.000 0.445 1188 Q N 0.867 120.616 119.800 -0.085 0.000 2.119 1188 Q HA -0.040 4.300 4.340 0.000 0.000 0.201 1188 Q C 2.296 178.230 176.000 -0.110 0.000 0.972 1188 Q CA 1.458 57.210 55.803 -0.085 0.000 0.847 1188 Q CB -0.166 28.533 28.738 -0.066 0.000 0.903 1188 Q HN 0.630 nan 8.270 nan 0.000 0.433 1189 G N 1.250 109.965 108.800 -0.142 0.000 2.418 1189 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 1189 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 1189 G C 1.397 176.220 174.900 -0.127 0.000 1.158 1189 G CA 0.739 45.750 45.100 -0.148 0.000 0.771 1189 G HN 0.210 nan 8.290 nan 0.000 0.545 1190 R N -0.169 120.253 120.500 -0.130 0.000 2.081 1190 R HA -0.081 4.259 4.340 0.000 0.000 0.235 1190 R C 2.596 178.752 176.300 -0.241 0.000 1.131 1190 R CA 1.920 57.943 56.100 -0.129 0.000 0.960 1190 R CB -0.565 29.689 30.300 -0.077 0.000 0.856 1190 R HN 0.307 nan 8.270 nan 0.000 0.436 1191 T N 1.339 115.778 114.554 -0.193 0.000 2.788 1191 T HA -0.124 4.226 4.350 0.000 0.000 0.268 1191 T C 1.619 176.209 174.700 -0.183 0.000 1.044 1191 T CA 1.131 63.110 62.100 -0.201 0.000 1.139 1191 T CB -0.110 68.680 68.868 -0.130 0.000 0.867 1191 T HN 0.072 nan 8.240 nan 0.000 0.454 1192 L N 0.525 121.668 121.223 -0.133 0.000 2.056 1192 L HA 0.075 4.415 4.340 0.000 0.000 0.207 1192 L C 2.330 179.151 176.870 -0.083 0.000 1.078 1192 L CA 1.330 56.116 54.840 -0.090 0.000 0.749 1192 L CB -0.810 41.212 42.059 -0.063 0.000 0.901 1192 L HN 0.256 nan 8.230 nan 0.000 0.433 1193 L N -0.782 120.377 121.223 -0.106 0.000 2.083 1193 L HA -0.257 4.083 4.340 0.000 0.000 0.209 1193 L C 2.608 179.376 176.870 -0.171 0.000 1.083 1193 L CA 1.289 56.083 54.840 -0.076 0.000 0.752 1193 L CB -0.424 41.609 42.059 -0.042 0.000 0.899 1193 L HN 0.307 nan 8.230 nan 0.000 0.433 1194 K N 0.275 120.436 120.400 -0.397 0.000 2.025 1194 K HA -0.260 4.060 4.320 0.000 0.000 0.207 1194 K C 2.051 178.540 176.600 -0.184 0.000 1.049 1194 K CA 1.667 57.663 56.287 -0.485 0.000 0.933 1194 K CB 0.063 32.137 32.500 -0.709 0.000 0.714 1194 K HN 0.045 nan 8.250 nan 0.000 0.438 1195 E N 0.932 121.051 120.200 -0.136 0.000 2.153 1195 E HA -0.123 4.228 4.350 0.000 0.000 0.194 1195 E C 1.638 178.241 176.600 0.005 0.000 0.988 1195 E CA 1.054 57.420 56.400 -0.058 0.000 0.811 1195 E CB -0.135 29.533 29.700 -0.053 0.000 0.746 1195 E HN 0.374 nan 8.360 nan 0.000 0.466 1196 L N -0.878 120.371 121.223 0.044 0.000 2.622 1196 L HA 0.125 4.465 4.340 0.000 0.000 0.233 1196 L C 1.371 178.395 176.870 0.256 0.000 1.156 1196 L CA 0.520 55.458 54.840 0.163 0.000 0.866 1196 L CB -0.293 41.931 42.059 0.275 0.000 0.980 1196 L HN 0.459 nan 8.230 nan 0.000 0.448 1197 G N -0.084 108.793 108.800 0.129 0.000 2.136 1197 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 1197 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 1197 G C 0.358 175.277 174.900 0.031 0.000 0.989 1197 G CA 0.002 45.180 45.100 0.130 0.000 0.682 1197 G HN 0.501 nan 8.290 nan 0.000 0.522 1198 A N 0.904 123.564 122.820 -0.267 0.000 2.425 1198 A HA 0.667 4.987 4.320 0.000 0.000 0.249 1198 A C -0.954 176.478 177.584 -0.253 0.000 1.084 1198 A CA -0.530 50.999 52.037 -0.846 0.000 0.781 1198 A CB 0.341 18.757 19.000 -0.973 0.000 1.019 1198 A HN 0.328 nan 8.150 nan 0.000 0.490 1199 P HA 0.033 nan 4.420 nan 0.000 0.271 1199 P C 0.532 177.623 177.300 -0.350 0.000 1.216 1199 P CA -0.074 62.913 63.100 -0.188 0.000 0.771 1199 P CB 0.910 32.521 31.700 -0.148 0.000 0.864 1200 E N 3.159 123.072 120.200 -0.479 0.000 2.136 1200 E HA -0.295 4.055 4.350 0.000 0.000 0.208 1200 E C 1.934 178.099 176.600 -0.725 0.000 1.035 1200 E CA 1.465 57.265 56.400 -0.998 0.000 0.838 1200 E CB -0.085 29.304 29.700 -0.518 0.000 0.748 1200 E HN 0.380 nan 8.360 nan 0.000 0.459 1201 R N 0.048 120.322 120.500 -0.377 0.000 2.211 1201 R HA -0.162 4.178 4.340 0.000 0.000 0.240 1201 R C 2.234 178.406 176.300 -0.212 0.000 1.144 1201 R CA 1.239 57.196 56.100 -0.238 0.000 0.992 1201 R CB -0.060 30.152 30.300 -0.145 0.000 0.869 1201 R HN 0.288 nan 8.270 nan 0.000 0.462 1202 L N -0.765 120.307 121.223 -0.250 0.000 2.253 1202 L HA -0.019 4.322 4.340 0.000 0.000 0.205 1202 L C 1.679 178.494 176.870 -0.093 0.000 1.078 1202 L CA 0.358 55.109 54.840 -0.148 0.000 0.805 1202 L CB -0.180 41.789 42.059 -0.149 0.000 0.963 1202 L HN 0.287 nan 8.230 nan 0.000 0.459 1203 Y N -1.156 119.069 120.300 -0.124 0.000 2.466 1203 Y HA 0.535 5.085 4.550 0.000 0.000 0.272 1203 Y C 0.273 176.120 175.900 -0.087 0.000 1.169 1203 Y CA -0.623 57.411 58.100 -0.110 0.000 1.285 1203 Y CB -0.398 37.988 38.460 -0.124 0.000 1.078 1203 Y HN -0.081 nan 8.280 nan 0.000 0.523 1226 I N 1.702 122.184 120.570 -0.146 0.000 2.722 1226 I HA 0.425 4.595 4.170 0.000 0.000 0.295 1226 I C 0.296 176.313 176.117 -0.166 0.000 1.161 1226 I CA -1.143 60.076 61.300 -0.135 0.000 1.032 1226 I CB 2.408 40.324 38.000 -0.139 0.000 1.244 1226 I HN 0.133 nan 8.210 nan 0.000 0.421 1227 S N 3.071 118.709 115.700 -0.103 0.000 2.603 1227 S HA 0.279 4.749 4.470 0.000 0.000 0.268 1227 S C 0.653 175.210 174.600 -0.070 0.000 1.317 1227 S CA -0.154 58.005 58.200 -0.069 0.000 1.012 1227 S CB 0.796 63.997 63.200 0.002 0.000 0.926 1227 S HN 0.539 nan 8.310 nan 0.000 0.539 1228 Y N 0.764 121.070 120.300 0.010 0.000 2.242 1228 Y HA -0.036 4.515 4.550 0.000 0.000 0.291 1228 Y C 2.326 178.244 175.900 0.031 0.000 1.137 1228 Y CA 1.743 59.860 58.100 0.029 0.000 1.181 1228 Y CB -0.520 37.961 38.460 0.036 0.000 0.989 1228 Y HN 0.811 nan 8.280 nan 0.000 0.527 1229 D N -0.276 120.231 120.400 0.179 0.000 2.178 1229 D HA -0.146 4.494 4.640 0.000 0.000 0.201 1229 D C 1.795 178.146 176.300 0.085 0.000 0.980 1229 D CA 1.260 55.327 54.000 0.111 0.000 0.842 1229 D CB 0.069 40.915 40.800 0.077 0.000 0.948 1229 D HN 0.390 nan 8.370 nan 0.000 0.472 1230 E N -0.479 119.760 120.200 0.064 0.000 2.072 1230 E HA -0.098 4.252 4.350 0.000 0.000 0.191 1230 E C 2.228 178.873 176.600 0.074 0.000 0.985 1230 E CA 0.576 57.005 56.400 0.048 0.000 0.801 1230 E CB 0.059 29.764 29.700 0.009 0.000 0.750 1230 E HN 0.388 nan 8.360 nan 0.000 0.452 1231 I N 1.544 122.155 120.570 0.069 0.000 2.226 1231 I HA -0.257 3.914 4.170 0.000 0.000 0.245 1231 I C 1.747 177.965 176.117 0.169 0.000 1.100 1231 I CA 0.962 62.324 61.300 0.103 0.000 1.374 1231 I CB -0.227 37.816 38.000 0.073 0.000 1.057 1231 I HN 0.027 nan 8.210 nan 0.000 0.413 1232 D N 0.848 121.339 120.400 0.152 0.000 2.144 1232 D HA -0.173 4.467 4.640 0.000 0.000 0.199 1232 D C 1.761 178.116 176.300 0.091 0.000 0.984 1232 D CA 1.168 55.241 54.000 0.121 0.000 0.834 1232 D CB -0.356 40.502 40.800 0.096 0.000 0.955 1232 D HN 0.294 nan 8.370 nan 0.000 0.465 1233 D N -0.387 120.068 120.400 0.093 0.000 2.097 1233 D HA -0.170 4.470 4.640 0.000 0.000 0.195 1233 D C 1.921 178.268 176.300 0.079 0.000 0.989 1233 D CA 0.658 54.699 54.000 0.069 0.000 0.827 1233 D CB -0.469 40.372 40.800 0.068 0.000 0.966 1233 D HN 0.272 nan 8.370 nan 0.000 0.456 1234 Y N 1.471 121.770 120.300 -0.001 0.000 2.097 1234 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 1234 Y C 2.240 178.128 175.900 -0.021 0.000 1.152 1234 Y CA 1.450 59.541 58.100 -0.014 0.000 1.136 1234 Y CB -0.492 37.958 38.460 -0.017 0.000 0.975 1234 Y HN -0.085 nan 8.280 nan 0.000 0.498 1235 L N 0.016 121.263 121.223 0.039 0.000 2.083 1235 L HA -0.213 4.127 4.340 0.000 0.000 0.209 1235 L C 1.918 178.729 176.870 -0.099 0.000 1.083 1235 L CA 1.751 56.560 54.840 -0.051 0.000 0.752 1235 L CB -0.554 41.550 42.059 0.076 0.000 0.899 1235 L HN 0.275 nan 8.230 nan 0.000 0.433 1236 E N -0.017 120.151 120.200 -0.054 0.000 2.512 1236 E HA 0.041 4.391 4.350 0.000 0.000 0.195 1236 E C 1.095 177.646 176.600 -0.083 0.000 1.083 1236 E CA 0.436 56.804 56.400 -0.055 0.000 0.873 1236 E CB 0.081 29.767 29.700 -0.023 0.000 0.897 1236 E HN 0.554 nan 8.360 nan 0.000 0.514 1237 G N 2.080 110.797 108.800 -0.139 0.000 2.149 1237 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 1237 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 1237 G C -0.003 174.842 174.900 -0.092 0.000 1.018 1237 G CA 0.101 45.115 45.100 -0.144 0.000 0.728 1237 G HN 0.148 nan 8.290 nan 0.000 0.508 1238 K N -0.076 120.285 120.400 -0.065 0.000 2.132 1238 K HA 0.479 4.799 4.320 0.000 0.000 0.241 1238 K C 0.195 176.789 176.600 -0.010 0.000 1.000 1238 K CA -0.859 55.412 56.287 -0.026 0.000 0.911 1238 K CB 0.906 33.404 32.500 -0.003 0.000 1.093 1238 K HN 0.111 nan 8.250 nan 0.000 0.460 1239 E N 1.766 121.967 120.200 0.003 0.000 2.316 1239 E HA 0.137 4.487 4.350 0.000 0.000 0.275 1239 E C -0.358 176.266 176.600 0.040 0.000 1.029 1239 E CA -0.144 56.267 56.400 0.018 0.000 0.871 1239 E CB 1.156 30.862 29.700 0.010 0.000 1.022 1239 E HN 0.391 nan 8.360 nan 0.000 0.418 1240 V N -0.916 119.035 119.914 0.062 0.000 3.078 1240 V HA 0.571 4.691 4.120 0.000 0.000 0.311 1240 V C 0.094 176.217 176.094 0.048 0.000 1.138 1240 V CA -1.145 61.196 62.300 0.068 0.000 1.007 1240 V CB 1.767 33.662 31.823 0.120 0.000 1.045 1240 V HN 0.657 nan 8.190 nan 0.000 0.432 1241 S N 2.109 117.825 115.700 0.027 0.000 2.579 1241 S HA 0.526 4.996 4.470 0.000 0.000 0.275 1241 S C 1.455 176.061 174.600 0.009 0.000 1.345 1241 S CA 0.140 58.348 58.200 0.013 0.000 1.031 1241 S CB 1.142 64.344 63.200 0.002 0.000 0.892 1241 S HN 2.076 nan 8.310 nan 0.000 0.529 1242 A N 3.188 126.011 122.820 0.006 0.000 1.892 1242 A HA -0.219 4.101 4.320 0.000 0.000 0.218 1242 A C 2.159 179.733 177.584 -0.016 0.000 1.188 1242 A CA 2.116 54.154 52.037 0.001 0.000 0.631 1242 A CB -1.191 17.810 19.000 0.001 0.000 0.822 1242 A HN 1.072 nan 8.150 nan 0.000 0.447 1243 K N -0.488 119.900 120.400 -0.020 0.000 2.089 1243 K HA -0.168 4.152 4.320 0.000 0.000 0.210 1243 K C 1.654 178.221 176.600 -0.054 0.000 1.048 1243 K CA 1.969 58.237 56.287 -0.032 0.000 0.926 1243 K CB -0.991 31.492 32.500 -0.028 0.000 0.714 1243 K HN 0.218 nan 8.250 nan 0.000 0.448 1244 V N 2.468 122.348 119.914 -0.055 0.000 2.216 1244 V HA -0.315 3.806 4.120 0.000 0.000 0.242 1244 V C 2.851 178.842 176.094 -0.171 0.000 1.042 1244 V CA 2.333 64.576 62.300 -0.094 0.000 0.991 1244 V CB -0.853 30.935 31.823 -0.058 0.000 0.633 1244 V HN 0.695 nan 8.190 nan 0.000 0.449 1245 S N -0.207 115.404 115.700 -0.148 0.000 2.380 1245 S HA -0.312 4.158 4.470 0.000 0.000 0.229 1245 S C 1.832 176.323 174.600 -0.181 0.000 1.043 1245 S CA 1.877 59.940 58.200 -0.228 0.000 1.038 1245 S CB -0.672 62.556 63.200 0.046 0.000 0.872 1245 S HN 0.625 nan 8.310 nan 0.000 0.456 1246 E N 2.066 122.214 120.200 -0.088 0.000 2.038 1246 E HA -0.113 4.237 4.350 0.000 0.000 0.195 1246 E C 2.591 179.147 176.600 -0.073 0.000 1.000 1246 E CA 1.435 57.801 56.400 -0.056 0.000 0.803 1246 E CB -0.872 28.808 29.700 -0.033 0.000 0.750 1246 E HN 0.690 nan 8.360 nan 0.000 0.448 1247 A N 0.975 123.740 122.820 -0.091 0.000 1.877 1247 A HA -0.168 4.152 4.320 0.000 0.000 0.216 1247 A C 2.304 179.825 177.584 -0.106 0.000 1.186 1247 A CA 1.298 53.285 52.037 -0.085 0.000 0.620 1247 A CB -0.625 18.323 19.000 -0.088 0.000 0.822 1247 A HN 0.138 nan 8.150 nan 0.000 0.443 1248 L N -0.161 120.942 121.223 -0.200 0.000 2.046 1248 L HA -0.160 4.180 4.340 0.000 0.000 0.208 1248 L C 2.378 179.160 176.870 -0.146 0.000 1.077 1248 L CA 2.092 56.786 54.840 -0.243 0.000 0.747 1248 L CB -0.821 40.906 42.059 -0.553 0.000 0.896 1248 L HN 0.461 nan 8.230 nan 0.000 0.432 1249 E N -0.745 119.357 120.200 -0.163 0.000 2.150 1249 E HA -0.244 4.106 4.350 0.000 0.000 0.193 1249 E C 2.136 178.785 176.600 0.081 0.000 0.985 1249 E CA 0.945 57.336 56.400 -0.014 0.000 0.814 1249 E CB -0.017 29.680 29.700 -0.005 0.000 0.752 1249 E HN 0.375 nan 8.360 nan 0.000 0.466 1250 K N 0.823 121.243 120.400 0.035 0.000 2.076 1250 K HA -0.118 4.202 4.320 0.000 0.000 0.204 1250 K C 2.215 178.856 176.600 0.069 0.000 1.051 1250 K CA 0.707 57.026 56.287 0.053 0.000 0.949 1250 K CB 0.127 32.639 32.500 0.020 0.000 0.726 1250 K HN -0.155 nan 8.250 nan 0.000 0.443 1251 R N -0.191 120.339 120.500 0.051 0.000 2.091 1251 R HA -0.191 4.149 4.340 0.000 0.000 0.238 1251 R C 2.124 178.478 176.300 0.091 0.000 1.136 1251 R CA 1.781 57.912 56.100 0.052 0.000 0.959 1251 R CB -0.847 29.469 30.300 0.027 0.000 0.856 1251 R HN 0.330 nan 8.270 nan 0.000 0.437 1252 Y N 0.170 120.470 120.300 -0.001 0.000 2.097 1252 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 1252 Y C 2.624 178.548 175.900 0.040 0.000 1.152 1252 Y CA 2.232 60.343 58.100 0.019 0.000 1.136 1252 Y CB -0.842 37.637 38.460 0.032 0.000 0.975 1252 Y HN 0.195 nan 8.280 nan 0.000 0.498 1253 S N 0.283 116.087 115.700 0.173 0.000 2.370 1253 S HA -0.257 4.213 4.470 0.000 0.000 0.226 1253 S C 2.048 176.700 174.600 0.087 0.000 1.033 1253 S CA 1.963 60.234 58.200 0.118 0.000 1.011 1253 S CB -0.589 62.702 63.200 0.153 0.000 0.852 1253 S HN 0.630 nan 8.310 nan 0.000 0.457 1254 M N 0.515 120.166 119.600 0.084 0.000 2.476 1254 M HA 0.083 4.563 4.480 0.000 0.000 0.262 1254 M C 1.439 177.815 176.300 0.126 0.000 1.079 1254 M CA 1.528 56.894 55.300 0.111 0.000 1.104 1254 M CB -0.797 31.854 32.600 0.084 0.000 1.409 1254 M HN 0.378 nan 8.290 nan 0.000 0.467 1255 T N -3.525 111.020 114.554 -0.014 0.000 3.134 1255 T HA 0.207 4.557 4.350 0.000 0.000 0.260 1255 T C 1.168 175.667 174.700 -0.336 0.000 1.027 1255 T CA 0.061 62.052 62.100 -0.182 0.000 0.913 1255 T CB 0.189 68.919 68.868 -0.229 0.000 1.046 1255 T HN 0.326 nan 8.240 nan 0.000 0.553 1256 E N 2.785 122.851 120.200 -0.224 0.000 2.209 1256 E HA -0.244 4.106 4.350 0.000 0.000 0.196 1256 E C 1.726 178.015 176.600 -0.517 0.000 0.993 1256 E CA 1.825 58.004 56.400 -0.369 0.000 0.819 1256 E CB -0.522 29.079 29.700 -0.164 0.000 0.745 1256 E HN 0.965 nan 8.360 nan 0.000 0.477 1257 H N -0.943 117.989 119.070 -0.230 0.000 2.489 1257 H HA 0.086 4.642 4.556 0.000 0.000 0.293 1257 H C 1.498 176.693 175.328 -0.221 0.000 1.066 1257 H CA 1.376 57.307 56.048 -0.196 0.000 1.305 1257 H CB -0.005 29.904 29.762 0.244 0.000 1.386 1257 H HN 0.038 nan 8.280 nan 0.000 0.551 1258 K N 0.347 120.292 120.400 -0.760 0.000 2.365 1258 K HA 0.111 4.431 4.320 0.000 0.000 0.197 1258 K C 1.170 177.675 176.600 -0.157 0.000 1.042 1258 K CA 0.429 56.420 56.287 -0.493 0.000 0.987 1258 K CB 0.300 32.388 32.500 -0.686 0.000 0.779 1258 K HN 0.365 nan 8.250 nan 0.000 0.484 1259 R N 0.449 120.788 120.500 -0.268 0.000 2.507 1259 R HA 0.144 4.484 4.340 0.000 0.000 0.298 1259 R C -0.029 176.102 176.300 -0.281 0.000 0.999 1259 R CA 0.059 56.039 56.100 -0.201 0.000 1.082 1259 R CB 0.572 30.748 30.300 -0.208 0.000 1.246 1259 R HN 0.049 nan 8.270 nan 0.000 0.553 1260 Q N 0.357 119.946 119.800 -0.351 0.000 2.495 1260 Q HA 0.292 4.632 4.340 0.000 0.000 0.287 1260 Q C -0.008 175.953 176.000 -0.065 0.000 1.078 1260 Q CA -0.806 54.801 55.803 -0.327 0.000 0.793 1260 Q CB 2.138 30.361 28.738 -0.859 0.000 1.459 1260 Q HN -0.007 nan 8.270 nan 0.000 0.422 1261 V N -1.626 118.328 119.914 0.067 0.000 3.441 1261 V HA 0.375 4.495 4.120 0.000 0.000 0.300 1261 V C -2.170 174.078 176.094 0.256 0.000 1.091 1261 V CA -1.559 60.837 62.300 0.159 0.000 1.099 1261 V CB -0.843 31.074 31.823 0.156 0.000 1.138 1261 V HN 0.567 nan 8.190 nan 0.000 0.471 1262 P HA 0.234 nan 4.420 nan 0.000 0.265 1262 P C -0.292 177.183 177.300 0.291 0.000 1.187 1262 P CA 0.586 63.843 63.100 0.261 0.000 0.766 1262 P CB 0.107 31.920 31.700 0.187 0.000 0.820 1263 A N 2.800 125.779 122.820 0.264 0.000 2.440 1263 A HA 0.492 4.812 4.320 0.000 0.000 0.251 1263 A C 0.553 178.115 177.584 -0.037 0.000 1.089 1263 A CA 0.252 52.343 52.037 0.088 0.000 0.779 1263 A CB -0.215 18.562 19.000 -0.372 0.000 1.022 1263 A HN 0.576 nan 8.150 nan 0.000 0.492 1264 S N 2.043 117.769 115.700 0.043 0.000 2.667 1264 S HA 0.481 4.951 4.470 0.000 0.000 0.292 1264 S C 0.875 175.525 174.600 0.083 0.000 1.126 1264 S CA -0.122 58.125 58.200 0.078 0.000 0.881 1264 S CB 1.118 64.475 63.200 0.262 0.000 1.132 1264 S HN 1.013 nan 8.310 nan 0.000 0.492 1265 M N -0.375 119.212 119.600 -0.021 0.000 2.539 1265 M HA 0.141 4.621 4.480 0.000 0.000 0.261 1265 M C 0.323 176.516 176.300 -0.177 0.000 1.069 1265 M CA 1.517 56.762 55.300 -0.093 0.000 1.081 1265 M CB -1.042 31.387 32.600 -0.285 0.000 1.412 1265 M HN 0.571 nan 8.290 nan 0.000 0.482 1266 F N 1.118 121.139 119.950 0.118 0.000 2.780 1266 F HA 0.175 4.702 4.527 0.000 0.000 0.299 1266 F C 0.554 176.418 175.800 0.106 0.000 1.146 1266 F CA -0.083 57.974 58.000 0.095 0.000 1.428 1266 F CB -0.172 38.878 39.000 0.083 0.000 1.115 1266 F HN 0.144 nan 8.300 nan 0.000 0.583 1267 D N -0.089 120.476 120.400 0.275 0.000 2.277 1267 D HA 0.152 4.792 4.640 0.000 0.000 0.250 1267 D C 0.264 176.523 176.300 -0.069 0.000 1.032 1267 D CA -0.053 54.057 54.000 0.184 0.000 0.947 1267 D CB 1.474 42.386 40.800 0.188 0.000 1.159 1267 D HN 0.008 nan 8.370 nan 0.000 0.460 1268 D N -0.203 120.066 120.400 -0.219 0.000 2.502 1268 D HA -0.004 4.636 4.640 0.000 0.000 0.232 1268 D C 1.907 177.928 176.300 -0.466 0.000 1.137 1268 D CA -0.108 53.603 54.000 -0.482 0.000 0.827 1268 D CB 0.180 40.843 40.800 -0.228 0.000 1.141 1268 D HN 0.617 nan 8.370 nan 0.000 0.517 1269 W N 1.476 122.724 121.300 -0.087 0.000 2.387 1269 W HA -0.112 4.548 4.660 0.000 0.000 0.272 1269 W C 1.165 177.699 176.519 0.025 0.000 1.224 1269 W CA 0.381 57.724 57.345 -0.003 0.000 1.210 1269 W CB -1.228 28.286 29.460 0.089 0.000 1.125 1269 W HN 0.120 nan 8.180 nan 0.000 0.572 1270 W N 2.107 123.132 121.300 -0.459 0.000 3.139 1270 W HA 0.316 4.976 4.660 0.000 0.000 0.260 1270 W C 0.373 176.800 176.519 -0.152 0.000 1.312 1270 W CA -0.368 56.768 57.345 -0.348 0.000 1.606 1270 W CB -0.936 27.999 29.460 -0.875 0.000 1.118 1270 W HN -0.238 nan 8.180 nan 0.000 0.675 1271 K N 0.000 119.979 120.400 -0.701 0.000 2.780 1271 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1271 K CA 0.000 55.934 56.287 -0.588 0.000 0.838 1271 K CB 0.000 32.019 32.500 -0.801 0.000 1.064 1271 K HN 0.000 nan 8.250 nan 0.000 0.543