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 1lvu_1_E DATA FIRST_RESID 1002 DATA SEQUENCE QNGYTYEDYQ DTAKWLLSHT EQRPQVAVIC GSGLGGLVNK LTQAQTFDYS DATA SEQUENCE EIPNFPESTV PGHAGRLVFG ILNGRACVMM QGRFHMYEGY PFWKVTFPVR DATA SEQUENCE VFRLLGVETL VVTNAAGGLN PNFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE EERFGVRFPA MSDAYDRDMR QKAHSTWKQM GEQRELQEGT YVMLGGPNFE DATA SEQUENCE TVAECRLLRN LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYXX DATA SEQUENCE XXXXXXXXXX XXXKQAAQKL EQFVSLLMAS IPV 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 1002 Q HA 0.000 nan 4.340 nan 0.000 0.214 1002 Q C 0.000 175.857 176.000 -0.238 0.000 1.003 1002 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 1002 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 1003 N N -0.214 118.137 118.700 -0.582 0.000 2.438 1003 N HA -0.107 4.633 4.740 0.000 0.000 0.279 1003 N C 0.128 174.964 175.510 -1.122 0.000 1.343 1003 N CA 1.084 53.595 53.050 -0.897 0.000 0.632 1003 N CB -0.937 37.467 38.487 -0.138 0.000 0.902 1003 N HN 0.478 nan 8.380 nan 0.000 0.518 1004 G N 1.589 109.026 108.800 -2.272 0.000 2.708 1004 G HA2 -0.048 3.912 3.960 0.000 0.000 0.210 1004 G HA3 -0.048 3.912 3.960 0.000 0.000 0.210 1004 G C 0.127 174.553 174.900 -0.789 0.000 1.141 1004 G CA 0.481 44.733 45.100 -1.413 0.000 0.788 1004 G HN 0.529 nan 8.290 nan 0.000 0.531 1005 Y N -0.472 119.583 120.300 -0.408 0.000 2.352 1005 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 1005 Y C 0.836 176.700 175.900 -0.059 0.000 1.166 1005 Y CA -0.709 57.261 58.100 -0.217 0.000 1.182 1005 Y CB 1.642 39.925 38.460 -0.294 0.000 1.216 1005 Y HN -0.107 nan 8.280 nan 0.000 0.474 1006 T N 1.200 115.848 114.554 0.157 0.000 2.944 1006 T HA 0.107 4.457 4.350 0.000 0.000 0.284 1006 T C 0.792 175.720 174.700 0.380 0.000 1.010 1006 T CA -0.296 61.935 62.100 0.219 0.000 1.025 1006 T CB 0.439 69.383 68.868 0.127 0.000 1.079 1006 T HN 0.620 nan 8.240 nan 0.000 0.516 1007 Y N 1.590 122.071 120.300 0.302 0.000 2.114 1007 Y HA -0.115 4.435 4.550 0.000 0.000 0.282 1007 Y C 2.294 178.373 175.900 0.299 0.000 1.165 1007 Y CA 2.302 60.614 58.100 0.353 0.000 1.148 1007 Y CB -0.113 38.392 38.460 0.075 0.000 0.972 1007 Y HN 0.818 nan 8.280 nan 0.000 0.504 1008 E N -0.439 119.870 120.200 0.182 0.000 2.265 1008 E HA -0.206 4.144 4.350 0.000 0.000 0.196 1008 E C 1.606 178.232 176.600 0.042 0.000 0.996 1008 E CA 0.984 57.421 56.400 0.062 0.000 0.832 1008 E CB -0.094 29.665 29.700 0.097 0.000 0.756 1008 E HN 0.580 nan 8.360 nan 0.000 0.491 1009 D N -0.062 120.373 120.400 0.059 0.000 2.117 1009 D HA -0.144 4.496 4.640 0.000 0.000 0.198 1009 D C 1.644 177.961 176.300 0.029 0.000 0.982 1009 D CA 1.067 55.080 54.000 0.021 0.000 0.828 1009 D CB -0.251 40.553 40.800 0.007 0.000 0.967 1009 D HN 0.277 nan 8.370 nan 0.000 0.464 1010 Y N 1.574 121.918 120.300 0.073 0.000 2.181 1010 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 1010 Y C 2.650 178.491 175.900 -0.099 0.000 1.146 1010 Y CA 1.037 59.105 58.100 -0.053 0.000 1.164 1010 Y CB -0.447 37.976 38.460 -0.062 0.000 0.982 1010 Y HN 0.024 nan 8.280 nan 0.000 0.515 1011 Q N -0.072 119.719 119.800 -0.015 0.000 2.084 1011 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 1011 Q C 1.649 177.677 176.000 0.046 0.000 0.978 1011 Q CA 1.502 57.277 55.803 -0.046 0.000 0.844 1011 Q CB -0.201 28.465 28.738 -0.120 0.000 0.898 1011 Q HN 0.494 nan 8.270 nan 0.000 0.426 1012 D N -0.029 120.409 120.400 0.064 0.000 2.117 1012 D HA -0.118 4.522 4.640 0.000 0.000 0.197 1012 D C 1.860 178.247 176.300 0.145 0.000 0.987 1012 D CA 1.458 55.518 54.000 0.099 0.000 0.829 1012 D CB -0.235 40.614 40.800 0.080 0.000 0.961 1012 D HN 0.190 nan 8.370 nan 0.000 0.460 1013 T N 0.733 115.374 114.554 0.145 0.000 2.777 1013 T HA -0.072 4.278 4.350 0.000 0.000 0.266 1013 T C 2.031 176.857 174.700 0.209 0.000 1.040 1013 T CA 1.399 63.606 62.100 0.178 0.000 1.141 1013 T CB -0.227 68.803 68.868 0.270 0.000 0.868 1013 T HN 0.187 nan 8.240 nan 0.000 0.444 1014 A N 1.809 124.723 122.820 0.157 0.000 1.902 1014 A HA -0.115 4.205 4.320 0.000 0.000 0.217 1014 A C 2.304 179.984 177.584 0.160 0.000 1.181 1014 A CA 1.258 53.390 52.037 0.157 0.000 0.623 1014 A CB -0.302 18.762 19.000 0.107 0.000 0.818 1014 A HN 0.188 nan 8.150 nan 0.000 0.443 1015 K N -1.376 119.114 120.400 0.149 0.000 2.057 1015 K HA -0.179 4.141 4.320 0.000 0.000 0.206 1015 K C 1.665 178.373 176.600 0.179 0.000 1.050 1015 K CA 1.253 57.620 56.287 0.133 0.000 0.935 1015 K CB -0.599 31.970 32.500 0.115 0.000 0.715 1015 K HN 0.768 nan 8.250 nan 0.000 0.439 1016 W N 1.806 123.123 121.300 0.029 0.000 2.335 1016 W HA -0.184 4.476 4.660 0.000 0.000 0.311 1016 W C 1.793 178.298 176.519 -0.024 0.000 1.213 1016 W CA 1.465 58.820 57.345 0.016 0.000 1.274 1016 W CB -0.293 29.109 29.460 -0.096 0.000 1.148 1016 W HN -0.044 nan 8.180 nan 0.000 0.498 1017 L N -0.042 121.333 121.223 0.254 0.000 2.056 1017 L HA -0.231 4.109 4.340 0.000 0.000 0.207 1017 L C 2.462 179.258 176.870 -0.123 0.000 1.078 1017 L CA 1.146 55.975 54.840 -0.018 0.000 0.749 1017 L CB -0.976 41.186 42.059 0.171 0.000 0.901 1017 L HN 0.043 nan 8.230 nan 0.000 0.433 1018 L N -0.512 120.706 121.223 -0.009 0.000 2.191 1018 L HA -0.161 4.179 4.340 0.000 0.000 0.212 1018 L C 2.623 179.446 176.870 -0.078 0.000 1.103 1018 L CA 1.403 56.222 54.840 -0.035 0.000 0.769 1018 L CB -0.484 41.588 42.059 0.022 0.000 0.908 1018 L HN 0.390 nan 8.230 nan 0.000 0.438 1019 S N -2.650 113.002 115.700 -0.081 0.000 2.524 1019 S HA -0.052 4.418 4.470 0.000 0.000 0.216 1019 S C 1.394 175.800 174.600 -0.324 0.000 0.987 1019 S CA 0.066 58.169 58.200 -0.161 0.000 0.909 1019 S CB -0.227 62.887 63.200 -0.143 0.000 0.781 1019 S HN 0.446 nan 8.310 nan 0.000 0.521 1020 H N 0.623 119.451 119.070 -0.404 0.000 2.622 1020 H HA 0.444 5.000 4.556 0.000 0.000 0.269 1020 H C 0.284 175.537 175.328 -0.125 0.000 0.977 1020 H CA 0.609 56.426 56.048 -0.385 0.000 1.179 1020 H CB 0.877 30.152 29.762 -0.811 0.000 1.458 1020 H HN 0.409 nan 8.280 nan 0.000 0.531 1021 T N -0.281 114.210 114.554 -0.104 0.000 2.923 1021 T HA 0.130 4.480 4.350 0.000 0.000 0.311 1021 T C 0.096 174.708 174.700 -0.148 0.000 1.183 1021 T CA -0.730 61.296 62.100 -0.122 0.000 1.020 1021 T CB 1.400 70.090 68.868 -0.297 0.000 1.165 1021 T HN 0.272 nan 8.240 nan 0.000 0.482 1022 E N 2.555 122.691 120.200 -0.106 0.000 2.472 1022 E HA 0.110 4.460 4.350 0.000 0.000 0.196 1022 E C 0.270 176.838 176.600 -0.054 0.000 1.033 1022 E CA -0.013 56.343 56.400 -0.073 0.000 0.886 1022 E CB 0.104 29.773 29.700 -0.052 0.000 0.944 1022 E HN 0.674 nan 8.360 nan 0.000 0.492 1023 Q N 1.300 121.057 119.800 -0.071 0.000 2.352 1023 Q HA 0.207 4.547 4.340 0.000 0.000 0.260 1023 Q C -0.187 175.835 176.000 0.036 0.000 0.976 1023 Q CA 0.162 55.966 55.803 0.001 0.000 0.881 1023 Q CB 0.828 29.600 28.738 0.057 0.000 1.235 1023 Q HN -0.067 nan 8.270 nan 0.000 0.419 1024 R N 3.441 123.990 120.500 0.082 0.000 2.363 1024 R HA 0.316 4.656 4.340 0.000 0.000 0.297 1024 R C -2.499 173.874 176.300 0.122 0.000 1.208 1024 R CA -1.861 54.300 56.100 0.102 0.000 1.121 1024 R CB 0.745 31.081 30.300 0.061 0.000 1.124 1024 R HN 0.530 nan 8.270 nan 0.000 0.561 1025 P HA 0.087 nan 4.420 nan 0.000 0.268 1025 P C -0.063 177.269 177.300 0.054 0.000 1.205 1025 P CA -0.135 63.027 63.100 0.104 0.000 0.771 1025 P CB 1.324 33.069 31.700 0.076 0.000 0.858 1026 Q N 1.277 121.093 119.800 0.027 0.000 2.378 1026 Q HA 0.186 4.526 4.340 0.000 0.000 0.229 1026 Q C 0.024 176.025 176.000 0.002 0.000 0.882 1026 Q CA 0.668 56.485 55.803 0.023 0.000 0.936 1026 Q CB 0.458 29.212 28.738 0.027 0.000 1.092 1026 Q HN 0.306 nan 8.270 nan 0.000 0.535 1027 V N 0.439 120.335 119.914 -0.030 0.000 2.735 1027 V HA 0.863 4.983 4.120 0.000 0.000 0.310 1027 V C -0.909 175.084 176.094 -0.169 0.000 1.061 1027 V CA -0.964 61.300 62.300 -0.060 0.000 0.913 1027 V CB 1.702 33.511 31.823 -0.024 0.000 1.005 1027 V HN 0.099 nan 8.190 nan 0.000 0.428 1028 A N 3.612 126.302 122.820 -0.217 0.000 2.342 1028 A HA 0.926 5.246 4.320 0.000 0.000 0.323 1028 A C -1.069 176.349 177.584 -0.277 0.000 1.125 1028 A CA -0.595 51.197 52.037 -0.408 0.000 0.785 1028 A CB 1.763 20.411 19.000 -0.587 0.000 1.221 1028 A HN 0.743 nan 8.150 nan 0.000 0.463 1029 V N 3.425 123.172 119.914 -0.279 0.000 2.531 1029 V HA 0.382 4.502 4.120 0.000 0.000 0.301 1029 V C -0.528 175.494 176.094 -0.120 0.000 1.034 1029 V CA -0.186 62.006 62.300 -0.180 0.000 0.865 1029 V CB 1.578 33.313 31.823 -0.146 0.000 0.995 1029 V HN 0.770 nan 8.190 nan 0.000 0.424 1030 I N 3.780 124.303 120.570 -0.079 0.000 2.312 1030 I HA 0.324 4.494 4.170 0.000 0.000 0.290 1030 I C -0.155 175.939 176.117 -0.039 0.000 1.008 1030 I CA -0.184 61.094 61.300 -0.037 0.000 1.226 1030 I CB 1.175 39.153 38.000 -0.038 0.000 1.371 1030 I HN 0.547 nan 8.210 nan 0.000 0.468 1031 C N 5.891 125.180 119.300 -0.019 0.000 2.482 1031 C HA 0.448 4.908 4.460 0.000 0.000 0.378 1031 C C 1.349 176.350 174.990 0.018 0.000 1.284 1031 C CA -0.570 58.447 59.018 -0.002 0.000 1.826 1031 C CB -0.246 27.497 27.740 0.004 0.000 2.473 1031 C HN 0.934 nan 8.230 nan 0.000 0.562 1032 G N 2.147 110.968 108.800 0.034 0.000 2.570 1032 G HA2 0.331 4.291 3.960 0.000 0.000 0.276 1032 G HA3 0.331 4.291 3.960 0.000 0.000 0.276 1032 G C 0.083 175.039 174.900 0.093 0.000 1.346 1032 G CA -0.221 44.921 45.100 0.070 0.000 1.034 1032 G HN 0.775 nan 8.290 nan 0.000 0.512 1033 S N -1.004 114.773 115.700 0.128 0.000 2.516 1033 S HA 0.414 4.884 4.470 0.000 0.000 0.282 1033 S C 1.471 176.128 174.600 0.095 0.000 1.286 1033 S CA 1.033 59.308 58.200 0.125 0.000 1.066 1033 S CB -0.076 63.211 63.200 0.144 0.000 0.884 1033 S HN 2.153 nan 8.310 nan 0.000 0.491 1034 G N 3.849 112.700 108.800 0.084 0.000 2.179 1034 G HA2 -0.167 3.793 3.960 0.000 0.000 0.260 1034 G HA3 -0.167 3.793 3.960 0.000 0.000 0.260 1034 G C 0.386 175.319 174.900 0.055 0.000 0.977 1034 G CA 0.282 45.423 45.100 0.068 0.000 0.641 1034 G HN 0.657 nan 8.290 nan 0.000 0.533 1035 L N 1.159 122.414 121.223 0.054 0.000 2.769 1035 L HA 0.300 4.640 4.340 0.000 0.000 0.240 1035 L C 2.474 179.361 176.870 0.028 0.000 1.163 1035 L CA 1.250 56.113 54.840 0.038 0.000 0.962 1035 L CB -0.392 41.689 42.059 0.037 0.000 1.258 1035 L HN 0.289 nan 8.230 nan 0.000 0.513 1036 G N 0.365 109.185 108.800 0.034 0.000 2.479 1036 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 1036 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 1036 G C 1.487 176.393 174.900 0.010 0.000 1.115 1036 G CA 0.753 45.866 45.100 0.022 0.000 0.757 1036 G HN 0.475 nan 8.290 nan 0.000 0.560 1037 G N 0.505 109.313 108.800 0.014 0.000 2.527 1037 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 1037 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 1037 G C 1.598 176.499 174.900 0.002 0.000 1.117 1037 G CA 0.398 45.502 45.100 0.008 0.000 0.759 1037 G HN 0.450 nan 8.290 nan 0.000 0.556 1038 L N 0.178 121.401 121.223 -0.000 0.000 2.131 1038 L HA -0.077 4.263 4.340 0.000 0.000 0.210 1038 L C 2.861 179.723 176.870 -0.013 0.000 1.092 1038 L CA 0.592 55.428 54.840 -0.007 0.000 0.759 1038 L CB -0.097 41.955 42.059 -0.013 0.000 0.903 1038 L HN 0.146 nan 8.230 nan 0.000 0.435 1039 V N 0.267 120.172 119.914 -0.015 0.000 2.469 1039 V HA -0.293 3.827 4.120 0.000 0.000 0.251 1039 V C 2.037 178.123 176.094 -0.014 0.000 1.064 1039 V CA 1.755 64.043 62.300 -0.019 0.000 1.066 1039 V CB -0.715 31.095 31.823 -0.022 0.000 0.667 1039 V HN 0.568 nan 8.190 nan 0.000 0.461 1040 N N 0.130 118.824 118.700 -0.011 0.000 2.453 1040 N HA -0.123 4.617 4.740 0.000 0.000 0.183 1040 N C 1.679 177.185 175.510 -0.007 0.000 1.041 1040 N CA 0.892 53.936 53.050 -0.009 0.000 0.900 1040 N CB -0.177 38.306 38.487 -0.007 0.000 0.961 1040 N HN 0.530 nan 8.380 nan 0.000 0.443 1041 K N 0.062 120.458 120.400 -0.006 0.000 2.366 1041 K HA 0.050 4.370 4.320 0.000 0.000 0.198 1041 K C 0.020 176.618 176.600 -0.004 0.000 1.044 1041 K CA -0.010 56.274 56.287 -0.004 0.000 0.973 1041 K CB 0.155 32.653 32.500 -0.003 0.000 0.767 1041 K HN -0.009 nan 8.250 nan 0.000 0.475 1042 L N 1.362 122.582 121.223 -0.006 0.000 2.467 1042 L HA 0.029 4.369 4.340 0.000 0.000 0.270 1042 L C 0.753 177.624 176.870 0.001 0.000 1.205 1042 L CA 0.606 55.445 54.840 -0.002 0.000 0.828 1042 L CB 0.592 42.649 42.059 -0.002 0.000 1.101 1042 L HN 0.117 nan 8.230 nan 0.000 0.479 1043 T N -1.095 113.462 114.554 0.006 0.000 2.924 1043 T HA 0.447 4.797 4.350 0.000 0.000 0.291 1043 T C -0.002 174.705 174.700 0.011 0.000 1.045 1043 T CA -0.645 61.458 62.100 0.005 0.000 1.015 1043 T CB 1.555 70.425 68.868 0.004 0.000 1.103 1043 T HN 0.612 nan 8.240 nan 0.000 0.496 1044 Q N -0.273 119.531 119.800 0.006 0.000 2.494 1044 Q HA -0.204 4.136 4.340 0.000 0.000 0.272 1044 Q C 0.021 176.032 176.000 0.017 0.000 1.145 1044 Q CA 0.331 56.139 55.803 0.008 0.000 0.943 1044 Q CB -1.694 27.053 28.738 0.015 0.000 1.338 1044 Q HN 1.246 nan 8.270 nan 0.000 0.492 1045 A N 1.059 123.885 122.820 0.011 0.000 2.477 1045 A HA 0.334 4.654 4.320 0.000 0.000 0.246 1045 A C -0.024 177.557 177.584 -0.006 0.000 1.078 1045 A CA 0.531 52.578 52.037 0.017 0.000 0.770 1045 A CB 0.687 19.688 19.000 0.001 0.000 1.011 1045 A HN 0.494 nan 8.150 nan 0.000 0.494 1046 Q N 1.368 121.176 119.800 0.014 0.000 2.292 1046 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 1046 Q C -1.154 174.773 176.000 -0.121 0.000 1.024 1046 Q CA -0.380 55.369 55.803 -0.091 0.000 0.768 1046 Q CB 1.713 30.401 28.738 -0.083 0.000 1.250 1046 Q HN 0.762 nan 8.270 nan 0.000 0.447 1047 T N 2.815 117.199 114.554 -0.283 0.000 2.918 1047 T HA 0.663 5.013 4.350 0.000 0.000 0.286 1047 T C -1.064 173.343 174.700 -0.489 0.000 1.026 1047 T CA -0.315 61.648 62.100 -0.229 0.000 1.031 1047 T CB 0.622 69.423 68.868 -0.111 0.000 1.046 1047 T HN 0.337 nan 8.240 nan 0.000 0.479 1048 F N 1.058 121.095 119.950 0.144 0.000 2.557 1048 F HA 0.313 4.840 4.527 0.000 0.000 0.316 1048 F C 0.088 175.927 175.800 0.066 0.000 1.141 1048 F CA -1.207 56.887 58.000 0.156 0.000 0.922 1048 F CB 1.470 40.629 39.000 0.266 0.000 1.194 1048 F HN 0.416 nan 8.300 nan 0.000 0.443 1049 D N 2.273 122.796 120.400 0.205 0.000 2.382 1049 D HA -0.010 4.630 4.640 0.000 0.000 0.245 1049 D C 0.917 177.311 176.300 0.158 0.000 1.120 1049 D CA 0.177 54.229 54.000 0.087 0.000 0.890 1049 D CB 0.857 41.704 40.800 0.080 0.000 1.201 1049 D HN 0.424 nan 8.370 nan 0.000 0.433 1050 Y N 1.191 121.543 120.300 0.087 0.000 2.207 1050 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 1050 Y C 2.677 178.632 175.900 0.091 0.000 1.156 1050 Y CA 1.077 59.237 58.100 0.100 0.000 1.182 1050 Y CB -1.186 37.517 38.460 0.405 0.000 0.979 1050 Y HN 0.391 nan 8.280 nan 0.000 0.521 1051 S N 0.417 116.275 115.700 0.264 0.000 2.400 1051 S HA -0.254 4.216 4.470 0.000 0.000 0.232 1051 S C 1.586 176.222 174.600 0.061 0.000 1.025 1051 S CA 1.523 59.817 58.200 0.155 0.000 0.993 1051 S CB -0.677 62.600 63.200 0.129 0.000 0.808 1051 S HN 0.771 nan 8.310 nan 0.000 0.478 1052 E N 0.799 121.021 120.200 0.038 0.000 2.385 1052 E HA 0.190 4.540 4.350 0.000 0.000 0.194 1052 E C 0.287 176.681 176.600 -0.343 0.000 1.013 1052 E CA -0.109 56.269 56.400 -0.036 0.000 0.866 1052 E CB -0.346 29.424 29.700 0.116 0.000 0.832 1052 E HN 0.569 nan 8.360 nan 0.000 0.500 1053 I N 3.163 123.486 120.570 -0.412 0.000 2.416 1053 I HA 0.172 4.342 4.170 0.000 0.000 0.288 1053 I C -2.168 173.651 176.117 -0.497 0.000 1.051 1053 I CA -2.478 58.337 61.300 -0.808 0.000 1.375 1053 I CB 0.532 38.124 38.000 -0.679 0.000 1.407 1053 I HN -0.190 nan 8.210 nan 0.000 0.516 1054 P HA 0.024 nan 4.420 nan 0.000 0.265 1054 P C -0.130 177.116 177.300 -0.089 0.000 1.193 1054 P CA 0.472 63.370 63.100 -0.336 0.000 0.765 1054 P CB 0.218 31.688 31.700 -0.384 0.000 0.823 1055 N N -1.425 117.217 118.700 -0.096 0.000 2.936 1055 N HA -0.233 4.507 4.740 0.000 0.000 0.236 1055 N C -0.374 174.923 175.510 -0.355 0.000 0.930 1055 N CA 0.116 53.041 53.050 -0.208 0.000 0.966 1055 N CB -1.536 36.785 38.487 -0.277 0.000 1.090 1055 N HN 0.302 nan 8.380 nan 0.000 0.592 1056 F N 1.601 121.412 119.950 -0.232 0.000 2.396 1056 F HA 0.368 4.895 4.527 0.000 0.000 0.343 1056 F C -1.740 173.919 175.800 -0.234 0.000 1.104 1056 F CA -1.909 56.002 58.000 -0.149 0.000 1.161 1056 F CB 0.734 39.730 39.000 -0.007 0.000 1.146 1056 F HN -0.208 nan 8.300 nan 0.000 0.522 1057 P HA 0.116 nan 4.420 nan 0.000 0.272 1057 P C -1.316 175.828 177.300 -0.260 0.000 1.230 1057 P CA -0.171 62.564 63.100 -0.608 0.000 0.788 1057 P CB 0.544 31.336 31.700 -1.514 0.000 0.949 1058 E N 0.149 120.331 120.200 -0.030 0.000 2.212 1058 E HA 0.318 4.668 4.350 0.000 0.000 0.268 1058 E C -0.389 176.455 176.600 0.407 0.000 0.902 1058 E CA -0.685 55.868 56.400 0.255 0.000 0.779 1058 E CB 1.203 31.014 29.700 0.184 0.000 1.172 1058 E HN 0.354 nan 8.360 nan 0.000 0.409 1059 S N 0.797 116.824 115.700 0.545 0.000 2.559 1059 S HA -0.069 4.401 4.470 0.000 0.000 0.282 1059 S C 1.297 176.115 174.600 0.364 0.000 1.336 1059 S CA 0.338 58.852 58.200 0.523 0.000 1.037 1059 S CB 0.613 64.061 63.200 0.412 0.000 0.853 1059 S HN 0.781 nan 8.310 nan 0.000 0.523 1060 T N -2.151 112.608 114.554 0.341 0.000 3.046 1060 T HA 0.066 4.416 4.350 0.000 0.000 0.242 1060 T C 0.801 175.593 174.700 0.154 0.000 1.018 1060 T CA 0.369 62.583 62.100 0.190 0.000 1.131 1060 T CB -0.703 68.236 68.868 0.117 0.000 0.904 1060 T HN 0.570 nan 8.240 nan 0.000 0.459 1061 V N 1.859 121.877 119.914 0.174 0.000 2.450 1061 V HA 0.401 4.521 4.120 0.000 0.000 0.281 1061 V C -2.763 173.437 176.094 0.177 0.000 1.019 1061 V CA -2.281 60.093 62.300 0.123 0.000 1.062 1061 V CB -0.358 31.483 31.823 0.030 0.000 0.979 1061 V HN 0.093 nan 8.190 nan 0.000 0.477 1062 P HA 0.308 nan 4.420 nan 0.000 0.266 1062 P C 1.133 178.581 177.300 0.246 0.000 1.195 1062 P CA 1.587 64.781 63.100 0.156 0.000 0.768 1062 P CB 0.837 32.599 31.700 0.105 0.000 0.838 1063 G N 1.808 110.704 108.800 0.159 0.000 2.184 1063 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 1063 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 1063 G C 0.168 175.004 174.900 -0.106 0.000 0.975 1063 G CA 0.095 45.230 45.100 0.058 0.000 0.642 1063 G HN 0.688 nan 8.290 nan 0.000 0.536 1064 H N 0.105 119.210 119.070 0.057 0.000 2.624 1064 H HA 0.641 5.197 4.556 0.000 0.000 0.233 1064 H C 0.758 176.124 175.328 0.064 0.000 1.376 1064 H CA -0.097 55.985 56.048 0.056 0.000 1.137 1064 H CB 0.327 30.133 29.762 0.073 0.000 1.867 1064 H HN 0.653 nan 8.280 nan 0.000 0.547 1065 A N 1.120 124.006 122.820 0.109 0.000 2.491 1065 A HA 0.463 4.783 4.320 0.000 0.000 0.261 1065 A C 1.280 178.853 177.584 -0.020 0.000 1.101 1065 A CA 0.341 52.434 52.037 0.092 0.000 0.772 1065 A CB -0.188 18.851 19.000 0.065 0.000 1.043 1065 A HN 0.578 nan 8.150 nan 0.000 0.501 1066 G N 2.082 110.842 108.800 -0.068 0.000 2.667 1066 G HA2 0.493 4.453 3.960 0.000 0.000 0.250 1066 G HA3 0.493 4.453 3.960 0.000 0.000 0.250 1066 G C 0.052 174.330 174.900 -1.037 0.000 1.212 1066 G CA -0.545 44.218 45.100 -0.560 0.000 0.874 1066 G HN 0.888 nan 8.290 nan 0.000 0.561 1067 R N -0.950 118.853 120.500 -1.162 0.000 2.668 1067 R HA 0.412 4.752 4.340 0.000 0.000 0.272 1067 R C -1.751 174.396 176.300 -0.255 0.000 1.019 1067 R CA -0.977 54.753 56.100 -0.617 0.000 0.894 1067 R CB 1.999 32.160 30.300 -0.231 0.000 1.228 1067 R HN 0.369 nan 8.270 nan 0.000 0.460 1068 L N 2.262 123.555 121.223 0.116 0.000 2.280 1068 L HA 0.464 4.804 4.340 0.000 0.000 0.287 1068 L C -1.200 175.777 176.870 0.178 0.000 1.023 1068 L CA -0.482 54.512 54.840 0.257 0.000 0.819 1068 L CB 1.872 44.125 42.059 0.324 0.000 1.212 1068 L HN 0.407 nan 8.230 nan 0.000 0.420 1069 V N 5.492 125.421 119.914 0.026 0.000 2.448 1069 V HA 0.461 4.581 4.120 0.000 0.000 0.295 1069 V C -0.409 175.660 176.094 -0.042 0.000 1.025 1069 V CA -0.549 61.778 62.300 0.045 0.000 0.859 1069 V CB 1.245 33.069 31.823 0.002 0.000 0.988 1069 V HN 0.456 nan 8.190 nan 0.000 0.431 1070 F N 2.624 122.612 119.950 0.062 0.000 2.421 1070 F HA 0.896 5.423 4.527 0.000 0.000 0.337 1070 F C 0.891 176.699 175.800 0.012 0.000 1.105 1070 F CA 0.136 58.166 58.000 0.050 0.000 1.049 1070 F CB 2.010 41.076 39.000 0.111 0.000 1.139 1070 F HN 0.761 nan 8.300 nan 0.000 0.479 1071 G N 2.304 111.201 108.800 0.163 0.000 2.320 1071 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 1071 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 1071 G C -2.172 172.759 174.900 0.051 0.000 1.306 1071 G CA -0.951 44.203 45.100 0.089 0.000 0.836 1071 G HN 0.294 nan 8.290 nan 0.000 0.517 1072 I N 1.737 122.326 120.570 0.033 0.000 2.336 1072 I HA 0.381 4.551 4.170 0.000 0.000 0.292 1072 I C 1.100 177.223 176.117 0.010 0.000 0.991 1072 I CA -0.333 60.980 61.300 0.021 0.000 1.227 1072 I CB 1.210 39.221 38.000 0.020 0.000 1.366 1072 I HN 0.529 nan 8.210 nan 0.000 0.466 1073 L N 5.125 126.351 121.223 0.004 0.000 2.117 1073 L HA 0.069 4.409 4.340 0.000 0.000 0.200 1073 L C 0.713 177.586 176.870 0.004 0.000 1.110 1073 L CA 0.941 55.781 54.840 -0.000 0.000 0.774 1073 L CB 0.202 42.258 42.059 -0.005 0.000 0.934 1073 L HN 0.688 nan 8.230 nan 0.000 0.456 1074 N N -0.405 118.300 118.700 0.007 0.000 2.765 1074 N HA 0.242 4.982 4.740 0.000 0.000 0.277 1074 N C 0.117 175.633 175.510 0.011 0.000 1.750 1074 N CA 0.511 53.567 53.050 0.009 0.000 0.827 1074 N CB 0.773 39.266 38.487 0.010 0.000 1.200 1074 N HN 0.457 nan 8.380 nan 0.000 0.494 1075 G N 1.198 110.004 108.800 0.010 0.000 2.179 1075 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 1075 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 1075 G C 0.086 174.994 174.900 0.014 0.000 0.977 1075 G CA 0.169 45.276 45.100 0.012 0.000 0.641 1075 G HN 0.587 nan 8.290 nan 0.000 0.533 1076 R N 0.533 121.042 120.500 0.015 0.000 2.562 1076 R HA 0.765 5.105 4.340 0.000 0.000 0.298 1076 R C 0.303 176.613 176.300 0.018 0.000 0.961 1076 R CA 0.146 56.256 56.100 0.018 0.000 0.881 1076 R CB 1.354 31.666 30.300 0.020 0.000 1.159 1076 R HN 0.724 nan 8.270 nan 0.000 0.450 1077 A N 2.720 125.555 122.820 0.025 0.000 2.409 1077 A HA 0.461 4.781 4.320 0.000 0.000 0.267 1077 A C 0.001 177.596 177.584 0.019 0.000 1.127 1077 A CA -0.167 51.892 52.037 0.037 0.000 0.795 1077 A CB -0.543 18.489 19.000 0.054 0.000 1.061 1077 A HN 0.939 nan 8.150 nan 0.000 0.502 1078 C N 1.050 120.353 119.300 0.004 0.000 3.291 1078 C HA 0.847 5.307 4.460 0.000 0.000 0.316 1078 C C -0.639 174.257 174.990 -0.156 0.000 1.391 1078 C CA -0.608 58.365 59.018 -0.075 0.000 1.394 1078 C CB 0.939 28.622 27.740 -0.094 0.000 1.744 1078 C HN 1.365 nan 8.230 nan 0.000 0.461 1079 V N 2.349 122.047 119.914 -0.360 0.000 2.540 1079 V HA 0.739 4.859 4.120 0.000 0.000 0.302 1079 V C -0.726 175.047 176.094 -0.534 0.000 1.035 1079 V CA -0.433 61.475 62.300 -0.653 0.000 0.873 1079 V CB 1.717 32.919 31.823 -1.035 0.000 0.992 1079 V HN 1.013 nan 8.190 nan 0.000 0.428 1080 M N 6.762 126.139 119.600 -0.372 0.000 2.465 1080 M HA 0.570 5.050 4.480 0.000 0.000 0.316 1080 M C -0.780 175.476 176.300 -0.074 0.000 1.121 1080 M CA -0.448 54.727 55.300 -0.208 0.000 0.934 1080 M CB 2.407 34.934 32.600 -0.122 0.000 1.692 1080 M HN 0.502 nan 8.290 nan 0.000 0.444 1081 M N 2.534 122.141 119.600 0.011 0.000 2.080 1081 M HA 0.269 4.749 4.480 0.000 0.000 0.350 1081 M C -0.518 175.839 176.300 0.095 0.000 1.173 1081 M CA -0.175 55.229 55.300 0.172 0.000 1.052 1081 M CB 1.254 33.967 32.600 0.188 0.000 1.577 1081 M HN 0.554 nan 8.290 nan 0.000 0.455 1082 Q N 3.242 123.090 119.800 0.079 0.000 2.466 1082 Q HA 0.549 4.889 4.340 0.000 0.000 0.242 1082 Q C -0.567 175.428 176.000 -0.008 0.000 1.046 1082 Q CA -0.267 55.538 55.803 0.003 0.000 0.841 1082 Q CB 1.080 29.790 28.738 -0.046 0.000 1.193 1082 Q HN 0.954 nan 8.270 nan 0.000 0.508 1083 G N 2.826 111.652 108.800 0.043 0.000 2.906 1083 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 1083 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 1083 G C -1.518 173.370 174.900 -0.020 0.000 1.170 1083 G CA -0.582 44.555 45.100 0.061 0.000 0.775 1083 G HN 0.676 nan 8.290 nan 0.000 0.630 1084 R N 0.228 120.633 120.500 -0.158 0.000 2.930 1084 R HA 0.892 5.232 4.340 0.000 0.000 0.257 1084 R C -0.881 175.033 176.300 -0.644 0.000 1.107 1084 R CA -1.035 54.752 56.100 -0.523 0.000 0.999 1084 R CB 1.034 31.109 30.300 -0.376 0.000 1.209 1084 R HN 0.425 nan 8.270 nan 0.000 0.486 1085 F N 0.759 120.458 119.950 -0.418 0.000 2.480 1085 F HA 0.503 5.030 4.527 0.000 0.000 0.329 1085 F C 0.168 175.623 175.800 -0.575 0.000 1.091 1085 F CA -0.492 57.187 58.000 -0.536 0.000 0.972 1085 F CB 1.521 39.960 39.000 -0.934 0.000 1.150 1085 F HN 0.252 nan 8.300 nan 0.000 0.467 1086 H N 3.197 122.291 119.070 0.040 0.000 2.690 1086 H HA 0.248 4.804 4.556 0.000 0.000 0.368 1086 H C 0.879 176.139 175.328 -0.113 0.000 1.150 1086 H CA -0.655 55.275 56.048 -0.197 0.000 1.174 1086 H CB 2.595 31.785 29.762 -0.953 0.000 1.684 1086 H HN 0.789 nan 8.280 nan 0.000 0.538 1087 M N 2.539 122.168 119.600 0.048 0.000 2.108 1087 M HA -0.226 4.254 4.480 0.000 0.000 0.261 1087 M C 1.640 177.920 176.300 -0.032 0.000 1.066 1087 M CA 1.935 57.197 55.300 -0.064 0.000 1.107 1087 M CB -0.288 32.221 32.600 -0.151 0.000 1.356 1087 M HN 0.676 nan 8.290 nan 0.000 0.406 1088 Y N 0.102 120.470 120.300 0.114 0.000 2.465 1088 Y HA -0.049 4.501 4.550 0.000 0.000 0.289 1088 Y C 1.415 177.327 175.900 0.021 0.000 1.150 1088 Y CA 1.360 59.490 58.100 0.050 0.000 1.293 1088 Y CB -1.479 37.013 38.460 0.054 0.000 0.977 1088 Y HN 0.420 nan 8.280 nan 0.000 0.556 1089 E N 0.083 120.263 120.200 -0.033 0.000 2.435 1089 E HA 0.180 4.530 4.350 0.000 0.000 0.195 1089 E C 1.611 178.055 176.600 -0.261 0.000 1.029 1089 E CA 0.556 56.928 56.400 -0.047 0.000 0.865 1089 E CB -0.094 29.583 29.700 -0.038 0.000 0.833 1089 E HN 0.740 nan 8.360 nan 0.000 0.510 1090 G N 0.365 109.020 108.800 -0.241 0.000 2.192 1090 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 1090 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 1090 G C -0.325 174.355 174.900 -0.366 0.000 0.999 1090 G CA -0.521 44.401 45.100 -0.298 0.000 0.659 1090 G HN 0.151 nan 8.290 nan 0.000 0.503 1091 Y N 2.493 122.651 120.300 -0.237 0.000 2.335 1091 Y HA 0.492 5.042 4.550 0.000 0.000 0.331 1091 Y C -1.313 174.329 175.900 -0.431 0.000 1.094 1091 Y CA -1.980 55.908 58.100 -0.354 0.000 1.253 1091 Y CB 0.742 39.007 38.460 -0.325 0.000 1.203 1091 Y HN 0.024 nan 8.280 nan 0.000 0.508 1092 P HA 0.067 nan 4.420 nan 0.000 0.276 1092 P C 0.243 177.292 177.300 -0.418 0.000 1.252 1092 P CA -0.268 62.531 63.100 -0.501 0.000 0.802 1092 P CB 0.858 32.167 31.700 -0.652 0.000 1.035 1093 F N 0.188 120.050 119.950 -0.146 0.000 2.250 1093 F HA -0.120 4.407 4.527 0.000 0.000 0.301 1093 F C 2.308 178.096 175.800 -0.019 0.000 1.077 1093 F CA 0.847 58.807 58.000 -0.068 0.000 1.348 1093 F CB -1.276 37.731 39.000 0.012 0.000 1.040 1093 F HN 0.494 nan 8.300 nan 0.000 0.509 1094 W N 0.386 121.803 121.300 0.195 0.000 2.525 1094 W HA -0.058 4.602 4.660 0.000 0.000 0.259 1094 W C 1.371 178.024 176.519 0.223 0.000 1.253 1094 W CA 0.706 58.163 57.345 0.188 0.000 1.262 1094 W CB -1.153 28.404 29.460 0.161 0.000 1.122 1094 W HN 0.108 nan 8.180 nan 0.000 0.607 1095 K N 0.813 121.058 120.400 -0.259 0.000 2.168 1095 K HA -0.009 4.311 4.320 0.000 0.000 0.201 1095 K C 2.199 178.651 176.600 -0.245 0.000 1.049 1095 K CA 0.875 56.996 56.287 -0.277 0.000 0.974 1095 K CB -0.310 31.800 32.500 -0.651 0.000 0.792 1095 K HN -0.093 nan 8.250 nan 0.000 0.463 1096 V N 1.989 121.791 119.914 -0.188 0.000 2.380 1096 V HA -0.242 3.878 4.120 0.000 0.000 0.251 1096 V C 2.257 178.339 176.094 -0.021 0.000 1.063 1096 V CA 2.445 64.698 62.300 -0.078 0.000 1.055 1096 V CB -0.801 31.075 31.823 0.088 0.000 0.657 1096 V HN 0.546 nan 8.190 nan 0.000 0.455 1097 T N -3.591 110.962 114.554 -0.002 0.000 3.086 1097 T HA 0.045 4.395 4.350 0.000 0.000 0.250 1097 T C 1.485 176.118 174.700 -0.112 0.000 1.074 1097 T CA 0.029 62.088 62.100 -0.068 0.000 0.988 1097 T CB -0.331 68.502 68.868 -0.058 0.000 0.988 1097 T HN 0.302 nan 8.240 nan 0.000 0.530 1098 F N 3.941 123.758 119.950 -0.222 0.000 2.087 1098 F HA 0.019 4.546 4.527 0.000 0.000 0.299 1098 F C -1.110 174.405 175.800 -0.475 0.000 1.100 1098 F CA 0.996 58.799 58.000 -0.329 0.000 1.226 1098 F CB -1.267 37.386 39.000 -0.579 0.000 0.983 1098 F HN 0.182 nan 8.300 nan 0.000 0.479 1099 P HA -0.175 nan 4.420 nan 0.000 0.216 1099 P C 2.074 178.523 177.300 -1.418 0.000 1.150 1099 P CA 1.939 64.368 63.100 -1.119 0.000 0.843 1099 P CB -0.116 31.110 31.700 -0.789 0.000 0.787 1100 V N -0.218 119.198 119.914 -0.830 0.000 2.343 1100 V HA -0.246 3.874 4.120 0.000 0.000 0.247 1100 V C 2.431 178.230 176.094 -0.492 0.000 1.051 1100 V CA 1.844 63.819 62.300 -0.540 0.000 1.036 1100 V CB -0.997 30.654 31.823 -0.287 0.000 0.654 1100 V HN 0.078 nan 8.190 nan 0.000 0.451 1101 R N -0.569 119.567 120.500 -0.607 0.000 2.115 1101 R HA -0.067 4.273 4.340 0.000 0.000 0.230 1101 R C 2.226 178.264 176.300 -0.436 0.000 1.111 1101 R CA 1.039 56.722 56.100 -0.695 0.000 0.976 1101 R CB -0.369 29.159 30.300 -1.287 0.000 0.870 1101 R HN 0.404 nan 8.270 nan 0.000 0.445 1102 V N 0.573 120.168 119.914 -0.532 0.000 2.358 1102 V HA -0.231 3.889 4.120 0.000 0.000 0.246 1102 V C 1.903 177.976 176.094 -0.036 0.000 1.047 1102 V CA 1.621 63.734 62.300 -0.311 0.000 1.035 1102 V CB -0.490 31.069 31.823 -0.439 0.000 0.658 1102 V HN 0.140 nan 8.190 nan 0.000 0.452 1103 F N 0.717 120.617 119.950 -0.083 0.000 2.126 1103 F HA -0.150 4.377 4.527 0.000 0.000 0.299 1103 F C 2.551 178.344 175.800 -0.012 0.000 1.096 1103 F CA 1.693 59.675 58.000 -0.030 0.000 1.255 1103 F CB -1.162 37.801 39.000 -0.061 0.000 0.997 1103 F HN 0.100 nan 8.300 nan 0.000 0.479 1104 R N 1.016 121.595 120.500 0.131 0.000 2.091 1104 R HA -0.120 4.220 4.340 0.000 0.000 0.238 1104 R C 2.006 178.378 176.300 0.119 0.000 1.136 1104 R CA 1.400 57.559 56.100 0.098 0.000 0.959 1104 R CB -0.989 29.343 30.300 0.055 0.000 0.856 1104 R HN 0.354 nan 8.270 nan 0.000 0.437 1105 L N 0.027 121.320 121.223 0.117 0.000 2.376 1105 L HA -0.055 4.285 4.340 0.000 0.000 0.219 1105 L C 1.888 178.827 176.870 0.116 0.000 1.133 1105 L CA 0.618 55.524 54.840 0.110 0.000 0.816 1105 L CB -0.255 41.853 42.059 0.081 0.000 0.933 1105 L HN 0.225 nan 8.230 nan 0.000 0.449 1106 L N -0.625 120.691 121.223 0.154 0.000 2.418 1106 L HA 0.075 4.415 4.340 0.000 0.000 0.218 1106 L C 1.496 178.447 176.870 0.135 0.000 1.125 1106 L CA 0.841 55.786 54.840 0.174 0.000 0.835 1106 L CB -0.253 41.965 42.059 0.265 0.000 0.953 1106 L HN 0.488 nan 8.230 nan 0.000 0.454 1107 G N -0.537 108.334 108.800 0.117 0.000 2.175 1107 G HA2 -0.200 3.760 3.960 0.000 0.000 0.182 1107 G HA3 -0.200 3.760 3.960 0.000 0.000 0.182 1107 G C 0.161 175.108 174.900 0.077 0.000 1.003 1107 G CA -0.219 44.933 45.100 0.087 0.000 0.666 1107 G HN 0.014 nan 8.290 nan 0.000 0.506 1108 V N 0.540 120.507 119.914 0.089 0.000 2.843 1108 V HA 0.323 4.443 4.120 0.000 0.000 0.305 1108 V C 1.289 177.414 176.094 0.051 0.000 1.065 1108 V CA 1.214 63.547 62.300 0.056 0.000 1.116 1108 V CB 1.472 33.321 31.823 0.044 0.000 0.968 1108 V HN 0.462 nan 8.190 nan 0.000 0.487 1109 E N 0.732 120.954 120.200 0.036 0.000 2.541 1109 E HA 0.168 4.518 4.350 0.000 0.000 0.219 1109 E C -0.191 176.429 176.600 0.034 0.000 0.922 1109 E CA 0.145 56.565 56.400 0.034 0.000 1.095 1109 E CB 1.109 30.828 29.700 0.032 0.000 1.112 1109 E HN 0.767 nan 8.360 nan 0.000 0.516 1110 T N 1.034 115.608 114.554 0.033 0.000 2.916 1110 T HA 0.462 4.812 4.350 0.000 0.000 0.298 1110 T C -1.503 173.198 174.700 0.000 0.000 1.031 1110 T CA -0.606 61.523 62.100 0.048 0.000 0.993 1110 T CB 2.055 70.988 68.868 0.108 0.000 1.045 1110 T HN -0.072 nan 8.240 nan 0.000 0.454 1111 L N 3.862 125.069 121.223 -0.026 0.000 2.349 1111 L HA 0.757 5.097 4.340 0.000 0.000 0.278 1111 L C -1.214 175.516 176.870 -0.234 0.000 0.996 1111 L CA -0.571 54.212 54.840 -0.094 0.000 0.825 1111 L CB 1.438 43.468 42.059 -0.047 0.000 1.243 1111 L HN 0.471 nan 8.230 nan 0.000 0.412 1112 V N 5.892 125.607 119.914 -0.333 0.000 2.370 1112 V HA 0.511 4.631 4.120 0.000 0.000 0.279 1112 V C -0.176 175.736 176.094 -0.303 0.000 1.029 1112 V CA -0.591 61.368 62.300 -0.567 0.000 0.870 1112 V CB 1.495 32.956 31.823 -0.603 0.000 0.984 1112 V HN 0.623 nan 8.190 nan 0.000 0.451 1113 V N 2.445 122.204 119.914 -0.258 0.000 2.435 1113 V HA 0.965 5.085 4.120 0.000 0.000 0.290 1113 V C 0.016 176.058 176.094 -0.087 0.000 1.030 1113 V CA -0.222 61.993 62.300 -0.142 0.000 0.881 1113 V CB 1.462 33.214 31.823 -0.118 0.000 0.983 1113 V HN 0.931 nan 8.190 nan 0.000 0.445 1114 T N 1.719 116.247 114.554 -0.044 0.000 2.906 1114 T HA 0.742 5.092 4.350 0.000 0.000 0.295 1114 T C -0.755 173.950 174.700 0.007 0.000 1.061 1114 T CA -0.550 61.563 62.100 0.021 0.000 1.000 1114 T CB 2.070 70.969 68.868 0.051 0.000 1.103 1114 T HN 1.282 nan 8.240 nan 0.000 0.486 1115 N N -0.113 118.611 118.700 0.039 0.000 3.046 1115 N HA 0.526 5.266 4.740 0.000 0.000 0.243 1115 N C -1.586 173.993 175.510 0.114 0.000 1.452 1115 N CA -1.295 51.800 53.050 0.075 0.000 0.882 1115 N CB 1.620 40.142 38.487 0.059 0.000 1.425 1115 N HN 0.951 nan 8.380 nan 0.000 0.517 1116 A N -0.076 122.830 122.820 0.143 0.000 2.312 1116 A HA 0.892 5.212 4.320 0.000 0.000 0.326 1116 A C -0.592 177.089 177.584 0.162 0.000 1.172 1116 A CA -0.235 51.883 52.037 0.134 0.000 0.821 1116 A CB 1.044 20.119 19.000 0.126 0.000 1.166 1116 A HN 1.004 nan 8.150 nan 0.000 0.493 1117 A N 0.921 123.823 122.820 0.137 0.000 2.594 1117 A HA 0.822 5.142 4.320 0.000 0.000 0.291 1117 A C 0.080 177.689 177.584 0.041 0.000 1.105 1117 A CA -0.106 51.997 52.037 0.111 0.000 0.694 1117 A CB 1.095 20.222 19.000 0.211 0.000 1.291 1117 A HN 1.880 nan 8.150 nan 0.000 0.410 1118 G N -0.229 108.539 108.800 -0.054 0.000 2.372 1118 G HA2 0.524 4.484 3.960 0.000 0.000 0.283 1118 G HA3 0.524 4.484 3.960 0.000 0.000 0.283 1118 G C 0.329 175.228 174.900 -0.002 0.000 1.177 1118 G CA 0.203 45.263 45.100 -0.067 0.000 0.842 1118 G HN 1.276 nan 8.290 nan 0.000 0.503 1119 G N 0.501 109.332 108.800 0.052 0.000 2.349 1119 G HA2 0.402 4.362 3.960 0.000 0.000 0.281 1119 G HA3 0.402 4.362 3.960 0.000 0.000 0.281 1119 G C 0.447 175.334 174.900 -0.021 0.000 1.182 1119 G CA -0.381 44.785 45.100 0.111 0.000 0.899 1119 G HN 0.391 nan 8.290 nan 0.000 0.455 1120 L N 2.148 123.318 121.223 -0.089 0.000 2.388 1120 L HA 0.215 4.555 4.340 0.000 0.000 0.209 1120 L C 1.406 178.126 176.870 -0.250 0.000 1.061 1120 L CA 0.194 54.945 54.840 -0.149 0.000 0.834 1120 L CB -0.471 41.507 42.059 -0.134 0.000 1.029 1120 L HN 0.504 nan 8.230 nan 0.000 0.473 1121 N N 2.070 120.478 118.700 -0.485 0.000 2.431 1121 N HA 0.017 4.757 4.740 0.000 0.000 0.265 1121 N C -1.808 173.389 175.510 -0.522 0.000 1.184 1121 N CA -1.120 51.525 53.050 -0.675 0.000 0.943 1121 N CB 1.349 38.993 38.487 -1.404 0.000 1.080 1121 N HN 0.054 nan 8.380 nan 0.000 0.477 1122 P HA -0.072 nan 4.420 nan 0.000 0.231 1122 P C 0.359 177.605 177.300 -0.089 0.000 1.158 1122 P CA 0.699 63.713 63.100 -0.144 0.000 0.763 1122 P CB 0.455 32.097 31.700 -0.097 0.000 0.805 1123 N N -0.616 118.003 118.700 -0.136 0.000 2.409 1123 N HA -0.005 4.735 4.740 0.000 0.000 0.179 1123 N C 0.489 176.145 175.510 0.243 0.000 1.032 1123 N CA 0.508 53.581 53.050 0.037 0.000 0.898 1123 N CB -0.234 38.291 38.487 0.064 0.000 0.971 1123 N HN 0.119 nan 8.380 nan 0.000 0.441 1124 F N 1.938 121.886 119.950 -0.004 0.000 2.429 1124 F HA 0.252 4.779 4.527 0.000 0.000 0.348 1124 F C 1.143 176.945 175.800 0.003 0.000 1.109 1124 F CA -0.561 57.438 58.000 -0.002 0.000 1.232 1124 F CB 0.315 39.312 39.000 -0.004 0.000 1.157 1124 F HN -0.231 nan 8.300 nan 0.000 0.564 1125 E N 0.922 121.236 120.200 0.189 0.000 2.281 1125 E HA 0.374 4.724 4.350 0.000 0.000 0.262 1125 E C -0.845 175.805 176.600 0.083 0.000 0.933 1125 E CA -1.003 55.462 56.400 0.109 0.000 0.809 1125 E CB 2.566 32.312 29.700 0.077 0.000 1.242 1125 E HN 0.185 nan 8.360 nan 0.000 0.418 1126 V N 1.390 121.345 119.914 0.068 0.000 2.599 1126 V HA 0.266 4.386 4.120 0.000 0.000 0.300 1126 V C 1.438 177.558 176.094 0.043 0.000 1.034 1126 V CA 1.833 64.167 62.300 0.057 0.000 1.115 1126 V CB 0.336 32.190 31.823 0.051 0.000 0.934 1126 V HN 1.007 nan 8.190 nan 0.000 0.485 1127 G N 3.738 112.559 108.800 0.035 0.000 2.232 1127 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 1127 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 1127 G C 0.023 174.927 174.900 0.007 0.000 0.996 1127 G CA -0.018 45.099 45.100 0.028 0.000 0.626 1127 G HN 0.648 nan 8.290 nan 0.000 0.509 1128 D N 0.520 120.907 120.400 -0.022 0.000 2.400 1128 D HA 0.441 5.081 4.640 0.000 0.000 0.238 1128 D C 0.786 176.995 176.300 -0.151 0.000 1.157 1128 D CA 0.418 54.356 54.000 -0.103 0.000 0.889 1128 D CB 0.773 41.464 40.800 -0.181 0.000 1.199 1128 D HN 0.359 nan 8.370 nan 0.000 0.436 1129 I N 1.782 122.211 120.570 -0.234 0.000 2.378 1129 I HA 0.251 4.421 4.170 0.000 0.000 0.291 1129 I C 0.056 176.000 176.117 -0.289 0.000 0.992 1129 I CA -0.499 60.675 61.300 -0.210 0.000 1.154 1129 I CB 1.478 39.324 38.000 -0.257 0.000 1.315 1129 I HN 0.085 nan 8.210 nan 0.000 0.448 1130 M N 7.659 127.156 119.600 -0.172 0.000 2.125 1130 M HA 0.383 4.863 4.480 0.000 0.000 0.321 1130 M C -1.372 174.915 176.300 -0.022 0.000 0.983 1130 M CA -1.024 54.146 55.300 -0.217 0.000 0.934 1130 M CB 1.575 33.994 32.600 -0.301 0.000 1.542 1130 M HN 0.464 nan 8.290 nan 0.000 0.424 1131 L N 6.744 127.936 121.223 -0.051 0.000 2.410 1131 L HA 0.339 4.679 4.340 0.000 0.000 0.273 1131 L C -0.881 175.849 176.870 -0.234 0.000 1.152 1131 L CA 0.476 55.207 54.840 -0.183 0.000 0.855 1131 L CB 0.317 42.261 42.059 -0.191 0.000 1.129 1131 L HN 0.649 nan 8.230 nan 0.000 0.463 1132 I N 6.501 126.849 120.570 -0.370 0.000 2.421 1132 I HA 0.157 4.327 4.170 0.000 0.000 0.291 1132 I C 1.279 177.081 176.117 -0.526 0.000 1.089 1132 I CA 0.085 61.117 61.300 -0.447 0.000 1.354 1132 I CB 0.439 38.053 38.000 -0.643 0.000 1.413 1132 I HN 0.778 nan 8.210 nan 0.000 0.513 1133 R N 3.537 123.833 120.500 -0.340 0.000 2.206 1133 R HA 0.094 4.434 4.340 0.000 0.000 0.198 1133 R C -0.086 176.107 176.300 -0.178 0.000 0.986 1133 R CA 0.659 56.646 56.100 -0.187 0.000 1.029 1133 R CB 0.489 30.760 30.300 -0.049 0.000 0.966 1133 R HN 0.719 nan 8.270 nan 0.000 0.487 1134 D N -1.268 118.960 120.400 -0.285 0.000 2.725 1134 D HA 0.161 4.801 4.640 0.000 0.000 0.292 1134 D C -1.631 174.652 176.300 -0.028 0.000 1.288 1134 D CA -0.440 53.510 54.000 -0.084 0.000 0.784 1134 D CB 1.175 41.977 40.800 0.002 0.000 1.308 1134 D HN 0.301 nan 8.370 nan 0.000 0.429 1135 H N -1.145 118.014 119.070 0.149 0.000 2.990 1135 H HA 0.685 5.241 4.556 0.000 0.000 0.343 1135 H C -1.070 174.325 175.328 0.112 0.000 1.270 1135 H CA -0.987 55.154 56.048 0.154 0.000 1.118 1135 H CB 1.283 31.198 29.762 0.254 0.000 1.861 1135 H HN 0.261 nan 8.280 nan 0.000 0.544 1136 I N 1.780 122.555 120.570 0.342 0.000 2.439 1136 I HA 0.135 4.305 4.170 0.000 0.000 0.285 1136 I C -0.340 175.761 176.117 -0.026 0.000 1.021 1136 I CA -0.395 61.003 61.300 0.163 0.000 1.091 1136 I CB 1.760 39.806 38.000 0.077 0.000 1.242 1136 I HN 0.609 nan 8.210 nan 0.000 0.439 1137 N N 6.943 125.547 118.700 -0.159 0.000 2.767 1137 N HA 0.268 5.008 4.740 0.000 0.000 0.238 1137 N C 0.976 176.100 175.510 -0.643 0.000 1.083 1137 N CA -0.314 52.538 53.050 -0.329 0.000 0.964 1137 N CB 0.697 39.038 38.487 -0.244 0.000 1.252 1137 N HN 0.658 nan 8.380 nan 0.000 0.512 1138 L N 3.187 124.119 121.223 -0.487 0.000 2.046 1138 L HA -0.073 4.267 4.340 0.000 0.000 0.208 1138 L C -0.696 176.043 176.870 -0.219 0.000 1.077 1138 L CA 1.274 55.835 54.840 -0.466 0.000 0.747 1138 L CB -1.407 40.565 42.059 -0.146 0.000 0.896 1138 L HN 0.444 nan 8.230 nan 0.000 0.432 1139 P HA -0.128 nan 4.420 nan 0.000 0.218 1139 P C 1.576 178.938 177.300 0.103 0.000 1.149 1139 P CA 1.596 64.758 63.100 0.102 0.000 0.817 1139 P CB -0.168 31.708 31.700 0.294 0.000 0.785 1140 G N -1.208 107.586 108.800 -0.011 0.000 2.448 1140 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 1140 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 1140 G C 1.077 176.093 174.900 0.193 0.000 1.127 1140 G CA 0.299 45.428 45.100 0.050 0.000 0.766 1140 G HN 0.126 nan 8.290 nan 0.000 0.552 1141 F N 2.179 122.181 119.950 0.087 0.000 2.216 1141 F HA -0.042 4.485 4.527 0.000 0.000 0.300 1141 F C 2.852 178.694 175.800 0.070 0.000 1.085 1141 F CA 0.882 58.925 58.000 0.072 0.000 1.326 1141 F CB -0.650 38.387 39.000 0.062 0.000 1.027 1141 F HN 0.260 nan 8.300 nan 0.000 0.497 1142 S N -1.373 114.484 115.700 0.261 0.000 2.577 1142 S HA 0.455 4.925 4.470 0.000 0.000 0.219 1142 S C 1.676 176.362 174.600 0.143 0.000 0.962 1142 S CA 0.314 58.617 58.200 0.171 0.000 0.921 1142 S CB 0.029 63.311 63.200 0.138 0.000 0.789 1142 S HN 0.557 nan 8.310 nan 0.000 0.497 1143 G N 0.873 109.769 108.800 0.160 0.000 2.194 1143 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 1143 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 1143 G C -0.015 174.979 174.900 0.157 0.000 0.987 1143 G CA -0.227 44.957 45.100 0.141 0.000 0.635 1143 G HN 0.482 nan 8.290 nan 0.000 0.520 1144 Q N 0.841 120.751 119.800 0.184 0.000 2.359 1144 Q HA 0.346 4.686 4.340 0.000 0.000 0.249 1144 Q C -0.074 176.175 176.000 0.414 0.000 1.181 1144 Q CA 0.454 56.408 55.803 0.252 0.000 0.897 1144 Q CB 0.185 29.046 28.738 0.205 0.000 1.424 1144 Q HN 0.656 nan 8.270 nan 0.000 0.478 1145 N N 2.460 121.369 118.700 0.348 0.000 2.336 1145 N HA 0.272 5.012 4.740 0.000 0.000 0.290 1145 N C -2.034 173.616 175.510 0.234 0.000 1.058 1145 N CA -1.459 51.727 53.050 0.227 0.000 0.865 1145 N CB 1.897 40.450 38.487 0.110 0.000 1.581 1145 N HN 0.029 nan 8.380 nan 0.000 0.480 1146 P HA -0.090 nan 4.420 nan 0.000 0.228 1146 P C 0.560 177.914 177.300 0.090 0.000 1.151 1146 P CA 0.976 64.182 63.100 0.178 0.000 0.770 1146 P CB 0.353 32.080 31.700 0.045 0.000 0.786 1147 L N -1.332 119.889 121.223 -0.004 0.000 2.607 1147 L HA 0.190 4.530 4.340 0.000 0.000 0.228 1147 L C 1.617 178.463 176.870 -0.040 0.000 1.123 1147 L CA -0.410 54.370 54.840 -0.099 0.000 0.890 1147 L CB -0.312 41.611 42.059 -0.226 0.000 1.103 1147 L HN -0.108 nan 8.230 nan 0.000 0.468 1148 R N 1.291 121.814 120.500 0.038 0.000 2.570 1148 R HA 0.371 4.711 4.340 0.000 0.000 0.277 1148 R C 0.235 176.543 176.300 0.014 0.000 1.039 1148 R CA 1.016 57.141 56.100 0.042 0.000 1.065 1148 R CB 0.312 30.667 30.300 0.092 0.000 0.964 1148 R HN 0.215 nan 8.270 nan 0.000 0.428 1149 G N 4.073 112.868 108.800 -0.008 0.000 2.353 1149 G HA2 -0.121 3.839 3.960 0.000 0.000 0.615 1149 G HA3 -0.121 3.839 3.960 0.000 0.000 0.615 1149 G C -2.797 172.084 174.900 -0.032 0.000 1.280 1149 G CA -0.851 44.234 45.100 -0.026 0.000 1.000 1149 G HN 0.585 nan 8.290 nan 0.000 0.516 1150 P HA 0.275 nan 4.420 nan 0.000 0.271 1150 P C -0.257 177.034 177.300 -0.016 0.000 1.216 1150 P CA -0.260 62.823 63.100 -0.028 0.000 0.776 1150 P CB 0.742 32.431 31.700 -0.019 0.000 0.881 1151 N N 1.746 120.426 118.700 -0.033 0.000 2.513 1151 N HA 0.050 4.790 4.740 0.000 0.000 0.268 1151 N C -0.295 175.242 175.510 0.044 0.000 1.180 1151 N CA -0.073 52.978 53.050 0.001 0.000 0.948 1151 N CB 0.370 38.837 38.487 -0.034 0.000 1.083 1151 N HN 0.285 nan 8.380 nan 0.000 0.455 1152 E N 2.412 122.689 120.200 0.129 0.000 2.014 1152 E HA 0.117 4.467 4.350 0.000 0.000 0.275 1152 E C 0.057 176.683 176.600 0.044 0.000 0.997 1152 E CA -0.265 56.189 56.400 0.090 0.000 0.804 1152 E CB 0.349 30.189 29.700 0.232 0.000 1.090 1152 E HN 0.465 nan 8.360 nan 0.000 0.401 1153 E N 3.814 123.977 120.200 -0.060 0.000 2.204 1153 E HA -0.169 4.181 4.350 0.000 0.000 0.195 1153 E C 1.075 177.573 176.600 -0.170 0.000 0.990 1153 E CA 0.684 57.031 56.400 -0.089 0.000 0.821 1153 E CB -0.006 29.637 29.700 -0.094 0.000 0.750 1153 E HN 0.512 nan 8.360 nan 0.000 0.477 1154 R N -0.637 119.665 120.500 -0.330 0.000 2.285 1154 R HA -0.051 4.289 4.340 0.000 0.000 0.213 1154 R C 1.489 177.555 176.300 -0.389 0.000 1.068 1154 R CA 0.704 56.514 56.100 -0.483 0.000 1.004 1154 R CB -0.024 29.682 30.300 -0.990 0.000 0.873 1154 R HN 0.113 nan 8.270 nan 0.000 0.467 1155 F N -1.397 118.469 119.950 -0.141 0.000 2.399 1155 F HA 0.346 4.873 4.527 0.000 0.000 0.282 1155 F C 1.406 176.980 175.800 -0.377 0.000 1.027 1155 F CA 0.661 58.566 58.000 -0.158 0.000 1.333 1155 F CB -0.034 38.929 39.000 -0.062 0.000 1.132 1155 F HN -0.023 nan 8.300 nan 0.000 0.590 1156 G N -0.756 107.837 108.800 -0.345 0.000 2.554 1156 G HA2 0.472 4.432 3.960 0.000 0.000 0.306 1156 G HA3 0.472 4.432 3.960 0.000 0.000 0.306 1156 G C -1.542 173.225 174.900 -0.222 0.000 1.320 1156 G CA -0.149 44.577 45.100 -0.623 0.000 0.800 1156 G HN 0.163 nan 8.290 nan 0.000 0.481 1157 V N -1.187 118.671 119.914 -0.092 0.000 3.083 1157 V HA 0.644 4.764 4.120 0.000 0.000 0.306 1157 V C 1.845 178.015 176.094 0.127 0.000 1.077 1157 V CA 0.166 62.495 62.300 0.048 0.000 1.073 1157 V CB 1.458 33.312 31.823 0.052 0.000 1.081 1157 V HN 0.932 nan 8.190 nan 0.000 0.474 1158 R N 2.262 122.737 120.500 -0.041 0.000 2.081 1158 R HA 0.028 4.368 4.340 0.000 0.000 0.235 1158 R C 0.473 176.499 176.300 -0.457 0.000 1.131 1158 R CA 1.748 57.654 56.100 -0.322 0.000 0.960 1158 R CB -0.757 29.194 30.300 -0.583 0.000 0.856 1158 R HN 0.735 nan 8.270 nan 0.000 0.436 1159 F N 3.077 123.074 119.950 0.078 0.000 2.389 1159 F HA 0.418 4.945 4.527 0.000 0.000 0.327 1159 F C -1.904 173.939 175.800 0.072 0.000 1.204 1159 F CA -2.811 55.227 58.000 0.063 0.000 1.209 1159 F CB 0.713 39.739 39.000 0.045 0.000 1.460 1159 F HN 0.018 nan 8.300 nan 0.000 0.537 1160 P HA 0.225 nan 4.420 nan 0.000 0.268 1160 P C -0.308 177.071 177.300 0.132 0.000 1.205 1160 P CA -0.093 63.110 63.100 0.172 0.000 0.771 1160 P CB 1.326 33.149 31.700 0.206 0.000 0.858 1161 A N 3.010 125.885 122.820 0.092 0.000 2.371 1161 A HA 0.400 4.720 4.320 0.000 0.000 0.257 1161 A C 0.725 178.331 177.584 0.037 0.000 1.089 1161 A CA -0.284 51.791 52.037 0.062 0.000 0.794 1161 A CB 0.310 19.334 19.000 0.041 0.000 1.029 1161 A HN 0.575 nan 8.150 nan 0.000 0.488 1162 M N 1.557 121.171 119.600 0.023 0.000 2.289 1162 M HA 0.077 4.557 4.480 0.000 0.000 0.335 1162 M C 1.718 177.984 176.300 -0.056 0.000 0.961 1162 M CA 0.892 56.181 55.300 -0.018 0.000 1.018 1162 M CB -0.056 32.554 32.600 0.016 0.000 1.678 1162 M HN 0.852 nan 8.290 nan 0.000 0.589 1163 S N -0.065 115.623 115.700 -0.020 0.000 2.442 1163 S HA -0.084 4.386 4.470 0.000 0.000 0.236 1163 S C 1.073 175.665 174.600 -0.013 0.000 1.007 1163 S CA 1.378 59.569 58.200 -0.014 0.000 0.965 1163 S CB -0.527 62.676 63.200 0.005 0.000 0.773 1163 S HN 0.607 nan 8.310 nan 0.000 0.504 1164 D N 0.590 120.976 120.400 -0.024 0.000 2.559 1164 D HA 0.491 5.131 4.640 0.000 0.000 0.234 1164 D C 1.338 177.601 176.300 -0.062 0.000 1.226 1164 D CA 0.294 54.282 54.000 -0.020 0.000 0.830 1164 D CB 0.114 40.908 40.800 -0.011 0.000 1.028 1164 D HN 0.357 nan 8.370 nan 0.000 0.492 1165 A N 0.234 122.974 122.820 -0.134 0.000 1.892 1165 A HA -0.185 4.135 4.320 0.000 0.000 0.218 1165 A C 0.415 177.731 177.584 -0.448 0.000 1.188 1165 A CA 0.865 52.704 52.037 -0.331 0.000 0.631 1165 A CB -0.939 17.745 19.000 -0.526 0.000 0.822 1165 A HN 0.340 nan 8.150 nan 0.000 0.447 1166 Y N 0.841 121.121 120.300 -0.034 0.000 2.535 1166 Y HA 0.358 4.908 4.550 0.000 0.000 0.349 1166 Y C 0.114 176.008 175.900 -0.009 0.000 0.992 1166 Y CA -1.351 56.738 58.100 -0.018 0.000 1.248 1166 Y CB -0.237 38.200 38.460 -0.038 0.000 1.124 1166 Y HN 0.311 nan 8.280 nan 0.000 0.520 1167 D N 2.617 123.061 120.400 0.073 0.000 2.793 1167 D HA -0.152 4.488 4.640 0.000 0.000 0.230 1167 D C 1.531 177.850 176.300 0.032 0.000 1.139 1167 D CA 0.616 54.639 54.000 0.038 0.000 0.838 1167 D CB 0.681 41.499 40.800 0.029 0.000 1.149 1167 D HN 0.613 nan 8.370 nan 0.000 0.526 1168 R N 3.144 123.658 120.500 0.024 0.000 2.096 1168 R HA -0.197 4.143 4.340 0.000 0.000 0.235 1168 R C 1.470 177.772 176.300 0.003 0.000 1.127 1168 R CA 1.800 57.914 56.100 0.023 0.000 0.968 1168 R CB -0.069 30.244 30.300 0.020 0.000 0.861 1168 R HN 0.603 nan 8.270 nan 0.000 0.440 1169 D N -0.052 120.338 120.400 -0.017 0.000 2.097 1169 D HA -0.177 4.463 4.640 0.000 0.000 0.195 1169 D C 1.768 178.021 176.300 -0.078 0.000 0.989 1169 D CA 1.471 55.450 54.000 -0.035 0.000 0.827 1169 D CB 0.055 40.831 40.800 -0.039 0.000 0.966 1169 D HN 0.145 nan 8.370 nan 0.000 0.456 1170 M N 0.097 119.610 119.600 -0.146 0.000 2.213 1170 M HA -0.032 4.448 4.480 0.000 0.000 0.263 1170 M C 2.240 178.412 176.300 -0.213 0.000 1.062 1170 M CA 1.103 56.213 55.300 -0.317 0.000 1.105 1170 M CB -0.850 31.384 32.600 -0.610 0.000 1.385 1170 M HN 0.079 nan 8.290 nan 0.000 0.417 1171 R N -0.220 120.230 120.500 -0.084 0.000 2.092 1171 R HA -0.115 4.225 4.340 0.000 0.000 0.231 1171 R C 2.282 178.644 176.300 0.103 0.000 1.119 1171 R CA 1.140 57.237 56.100 -0.005 0.000 0.970 1171 R CB -0.142 30.185 30.300 0.046 0.000 0.864 1171 R HN 0.553 nan 8.270 nan 0.000 0.440 1172 Q N 0.280 120.128 119.800 0.082 0.000 2.083 1172 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 1172 Q C 1.832 177.902 176.000 0.118 0.000 0.969 1172 Q CA 1.199 57.076 55.803 0.123 0.000 0.838 1172 Q CB 0.027 28.801 28.738 0.060 0.000 0.900 1172 Q HN 0.262 nan 8.270 nan 0.000 0.436 1173 K N 0.708 121.129 120.400 0.035 0.000 2.148 1173 K HA -0.072 4.248 4.320 0.000 0.000 0.204 1173 K C 2.102 178.751 176.600 0.081 0.000 1.050 1173 K CA 0.982 57.286 56.287 0.027 0.000 0.942 1173 K CB -0.126 32.338 32.500 -0.059 0.000 0.724 1173 K HN 0.129 nan 8.250 nan 0.000 0.446 1174 A N 1.324 124.179 122.820 0.057 0.000 1.902 1174 A HA -0.203 4.117 4.320 0.000 0.000 0.217 1174 A C 1.843 179.630 177.584 0.340 0.000 1.181 1174 A CA 1.400 53.547 52.037 0.184 0.000 0.623 1174 A CB -0.639 18.441 19.000 0.133 0.000 0.818 1174 A HN 0.273 nan 8.150 nan 0.000 0.443 1175 H N -0.300 118.920 119.070 0.250 0.000 2.389 1175 H HA -0.028 4.528 4.556 0.000 0.000 0.299 1175 H C 2.530 178.002 175.328 0.239 0.000 1.081 1175 H CA 1.611 57.792 56.048 0.222 0.000 1.345 1175 H CB -0.154 29.679 29.762 0.118 0.000 1.393 1175 H HN 0.487 nan 8.280 nan 0.000 0.520 1176 S N -0.140 115.740 115.700 0.300 0.000 2.368 1176 S HA -0.101 4.369 4.470 0.000 0.000 0.224 1176 S C 2.235 176.968 174.600 0.221 0.000 1.029 1176 S CA 1.464 59.790 58.200 0.210 0.000 0.988 1176 S CB -0.197 63.085 63.200 0.137 0.000 0.838 1176 S HN 0.460 nan 8.310 nan 0.000 0.462 1177 T N 1.224 115.940 114.554 0.271 0.000 2.788 1177 T HA -0.115 4.235 4.350 0.000 0.000 0.268 1177 T C 1.335 176.250 174.700 0.358 0.000 1.044 1177 T CA 0.829 63.108 62.100 0.298 0.000 1.139 1177 T CB -0.271 68.798 68.868 0.335 0.000 0.867 1177 T HN 0.576 nan 8.240 nan 0.000 0.454 1178 W N 2.445 123.878 121.300 0.222 0.000 2.358 1178 W HA -0.097 4.563 4.660 0.000 0.000 0.303 1178 W C 1.767 178.273 176.519 -0.022 0.000 1.208 1178 W CA 1.108 58.431 57.345 -0.037 0.000 1.274 1178 W CB -0.127 29.243 29.460 -0.151 0.000 1.138 1178 W HN 0.274 nan 8.180 nan 0.000 0.515 1179 K N 0.149 120.667 120.400 0.196 0.000 2.057 1179 K HA -0.189 4.131 4.320 0.000 0.000 0.206 1179 K C 2.053 178.648 176.600 -0.010 0.000 1.050 1179 K CA 1.563 57.898 56.287 0.081 0.000 0.935 1179 K CB -0.521 32.063 32.500 0.139 0.000 0.715 1179 K HN 0.256 nan 8.250 nan 0.000 0.439 1180 Q N 0.426 120.242 119.800 0.026 0.000 2.181 1180 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 1180 Q C 2.007 177.972 176.000 -0.059 0.000 0.980 1180 Q CA 1.393 57.197 55.803 0.001 0.000 0.862 1180 Q CB -0.185 28.575 28.738 0.036 0.000 0.905 1180 Q HN 0.358 nan 8.270 nan 0.000 0.429 1181 M N -0.794 118.732 119.600 -0.123 0.000 2.374 1181 M HA -0.002 4.478 4.480 0.000 0.000 0.264 1181 M C 1.071 177.219 176.300 -0.254 0.000 1.067 1181 M CA 0.997 56.170 55.300 -0.213 0.000 1.103 1181 M CB 0.075 32.456 32.600 -0.366 0.000 1.402 1181 M HN 0.420 nan 8.290 nan 0.000 0.444 1182 G N 1.440 110.092 108.800 -0.246 0.000 2.221 1182 G HA2 -0.195 3.765 3.960 0.000 0.000 0.265 1182 G HA3 -0.195 3.765 3.960 0.000 0.000 0.265 1182 G C -0.312 174.427 174.900 -0.269 0.000 1.041 1182 G CA -0.188 44.793 45.100 -0.198 0.000 0.807 1182 G HN 0.410 nan 8.290 nan 0.000 0.502 1183 E N -0.378 119.525 120.200 -0.496 0.000 2.415 1183 E HA 0.088 4.438 4.350 0.000 0.000 0.262 1183 E C 1.301 177.778 176.600 -0.204 0.000 1.038 1183 E CA -0.360 55.733 56.400 -0.512 0.000 0.921 1183 E CB 0.694 29.707 29.700 -1.145 0.000 0.950 1183 E HN 0.337 nan 8.360 nan 0.000 0.438 1184 Q N 2.054 121.789 119.800 -0.107 0.000 2.020 1184 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 1184 Q C 0.593 176.632 176.000 0.066 0.000 0.974 1184 Q CA 1.210 57.003 55.803 -0.016 0.000 0.829 1184 Q CB 0.076 28.806 28.738 -0.014 0.000 0.894 1184 Q HN 0.327 nan 8.270 nan 0.000 0.433 1185 R N 1.718 122.288 120.500 0.117 0.000 2.539 1185 R HA 0.099 4.439 4.340 0.000 0.000 0.275 1185 R C -0.592 175.925 176.300 0.363 0.000 1.077 1185 R CA 0.130 56.342 56.100 0.188 0.000 1.097 1185 R CB 0.428 30.829 30.300 0.169 0.000 1.018 1185 R HN 0.037 nan 8.270 nan 0.000 0.483 1186 E N 2.653 122.989 120.200 0.226 0.000 2.374 1186 E HA 0.097 4.447 4.350 0.000 0.000 0.260 1186 E C -0.550 175.948 176.600 -0.169 0.000 1.101 1186 E CA -0.731 55.784 56.400 0.191 0.000 0.907 1186 E CB 0.732 30.488 29.700 0.094 0.000 1.014 1186 E HN 0.341 nan 8.360 nan 0.000 0.427 1187 L N 3.510 124.369 121.223 -0.607 0.000 2.325 1187 L HA 0.077 4.417 4.340 0.000 0.000 0.284 1187 L C -0.219 176.393 176.870 -0.431 0.000 1.089 1187 L CA -0.044 54.161 54.840 -1.058 0.000 0.836 1187 L CB 0.393 41.630 42.059 -1.371 0.000 1.184 1187 L HN 0.521 nan 8.230 nan 0.000 0.444 1188 Q N 4.219 123.769 119.800 -0.417 0.000 2.443 1188 Q HA 0.282 4.622 4.340 0.000 0.000 0.232 1188 Q C -0.541 175.343 176.000 -0.193 0.000 1.026 1188 Q CA 0.035 55.660 55.803 -0.297 0.000 0.924 1188 Q CB 1.491 29.812 28.738 -0.695 0.000 1.256 1188 Q HN 0.646 nan 8.270 nan 0.000 0.519 1189 E N -1.271 118.911 120.200 -0.030 0.000 2.335 1189 E HA 0.619 4.969 4.350 0.000 0.000 0.280 1189 E C -1.256 175.424 176.600 0.134 0.000 0.918 1189 E CA -0.406 56.013 56.400 0.031 0.000 0.765 1189 E CB 1.628 31.395 29.700 0.111 0.000 1.218 1189 E HN 0.720 nan 8.360 nan 0.000 0.425 1190 G N 1.099 109.954 108.800 0.091 0.000 2.340 1190 G HA2 0.267 4.227 3.960 0.000 0.000 0.299 1190 G HA3 0.267 4.227 3.960 0.000 0.000 0.299 1190 G C -1.246 173.687 174.900 0.056 0.000 1.291 1190 G CA -0.618 44.560 45.100 0.129 0.000 0.841 1190 G HN 0.354 nan 8.290 nan 0.000 0.500 1191 T N 0.620 115.216 114.554 0.070 0.000 2.806 1191 T HA 0.469 4.819 4.350 0.000 0.000 0.290 1191 T C -1.102 173.667 174.700 0.115 0.000 0.966 1191 T CA 0.170 62.306 62.100 0.061 0.000 1.060 1191 T CB 0.949 69.848 68.868 0.052 0.000 0.927 1191 T HN 0.465 nan 8.240 nan 0.000 0.485 1192 Y N 3.940 124.234 120.300 -0.010 0.000 2.328 1192 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 1192 Y C -0.475 175.444 175.900 0.031 0.000 1.008 1192 Y CA -0.840 57.264 58.100 0.008 0.000 1.129 1192 Y CB 0.886 39.334 38.460 -0.021 0.000 1.185 1192 Y HN 0.421 nan 8.280 nan 0.000 0.476 1193 V N 8.856 128.559 119.914 -0.351 0.000 2.435 1193 V HA 0.459 4.579 4.120 0.000 0.000 0.290 1193 V C -0.813 175.013 176.094 -0.448 0.000 1.030 1193 V CA -0.787 61.363 62.300 -0.250 0.000 0.881 1193 V CB 1.376 33.102 31.823 -0.163 0.000 0.983 1193 V HN 0.923 nan 8.190 nan 0.000 0.445 1194 M N 7.550 127.039 119.600 -0.186 0.000 2.336 1194 M HA 0.595 5.075 4.480 0.000 0.000 0.342 1194 M C -1.664 174.603 176.300 -0.054 0.000 1.128 1194 M CA -0.590 54.656 55.300 -0.090 0.000 1.016 1194 M CB 1.476 34.133 32.600 0.096 0.000 1.665 1194 M HN 0.718 nan 8.290 nan 0.000 0.445 1195 L N 2.651 123.865 121.223 -0.015 0.000 2.303 1195 L HA 0.813 5.153 4.340 0.000 0.000 0.256 1195 L C 0.750 177.679 176.870 0.098 0.000 1.034 1195 L CA -0.596 54.257 54.840 0.021 0.000 0.832 1195 L CB 0.023 42.072 42.059 -0.016 0.000 1.403 1195 L HN 0.691 nan 8.230 nan 0.000 0.419 1196 G N -0.774 108.091 108.800 0.108 0.000 2.421 1196 G HA2 0.376 4.336 3.960 0.000 0.000 0.216 1196 G HA3 0.376 4.336 3.960 0.000 0.000 0.216 1196 G C 0.763 175.782 174.900 0.198 0.000 1.171 1196 G CA 0.862 46.053 45.100 0.152 0.000 0.775 1196 G HN 1.474 nan 8.290 nan 0.000 0.543 1197 G N 0.078 108.949 108.800 0.118 0.000 2.681 1197 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 1197 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 1197 G C -0.970 173.971 174.900 0.068 0.000 1.353 1197 G CA 0.220 45.367 45.100 0.078 0.000 0.872 1197 G HN 0.432 nan 8.290 nan 0.000 0.557 1198 P HA 0.078 nan 4.420 nan 0.000 0.245 1198 P C 0.636 177.890 177.300 -0.077 0.000 1.206 1198 P CA 0.833 63.781 63.100 -0.253 0.000 0.781 1198 P CB -0.389 31.064 31.700 -0.411 0.000 0.994 1199 N N -0.211 118.493 118.700 0.008 0.000 2.444 1199 N HA 0.081 4.821 4.740 0.000 0.000 0.255 1199 N C -0.377 175.282 175.510 0.248 0.000 1.255 1199 N CA -0.399 52.696 53.050 0.074 0.000 0.933 1199 N CB 0.037 38.548 38.487 0.040 0.000 1.143 1199 N HN -0.257 nan 8.380 nan 0.000 0.453 1200 F N 0.176 120.085 119.950 -0.068 0.000 2.370 1200 F HA 0.298 4.825 4.527 0.000 0.000 0.319 1200 F C 0.903 176.679 175.800 -0.039 0.000 1.129 1200 F CA -1.004 56.964 58.000 -0.055 0.000 1.109 1200 F CB 0.336 39.306 39.000 -0.051 0.000 1.262 1200 F HN 0.502 nan 8.300 nan 0.000 0.534 1201 E N -0.299 119.936 120.200 0.058 0.000 2.404 1201 E HA 0.237 4.587 4.350 0.000 0.000 0.261 1201 E C 0.125 176.743 176.600 0.029 0.000 1.074 1201 E CA -0.185 56.222 56.400 0.011 0.000 0.917 1201 E CB 0.184 29.849 29.700 -0.058 0.000 0.965 1201 E HN 0.562 nan 8.360 nan 0.000 0.433 1202 T N -1.999 112.566 114.554 0.018 0.000 2.824 1202 T HA 0.172 4.522 4.350 0.000 0.000 0.277 1202 T C 1.216 175.898 174.700 -0.030 0.000 0.975 1202 T CA -0.814 61.298 62.100 0.021 0.000 0.966 1202 T CB 0.727 69.624 68.868 0.048 0.000 1.054 1202 T HN 0.122 nan 8.240 nan 0.000 0.533 1203 V N 1.253 121.118 119.914 -0.083 0.000 2.407 1203 V HA -0.093 4.027 4.120 0.000 0.000 0.248 1203 V C 3.080 179.096 176.094 -0.130 0.000 1.055 1203 V CA 2.193 64.362 62.300 -0.218 0.000 1.049 1203 V CB -1.631 29.804 31.823 -0.647 0.000 0.662 1203 V HN 1.067 nan 8.190 nan 0.000 0.455 1204 A N -0.183 122.623 122.820 -0.023 0.000 1.902 1204 A HA -0.234 4.086 4.320 0.000 0.000 0.217 1204 A C 2.168 179.753 177.584 0.002 0.000 1.181 1204 A CA 1.853 53.906 52.037 0.026 0.000 0.623 1204 A CB -0.419 18.632 19.000 0.086 0.000 0.818 1204 A HN 0.637 nan 8.150 nan 0.000 0.443 1205 E N -0.853 119.345 120.200 -0.002 0.000 2.072 1205 E HA -0.163 4.187 4.350 0.000 0.000 0.191 1205 E C 2.078 178.658 176.600 -0.033 0.000 0.985 1205 E CA 1.160 57.554 56.400 -0.010 0.000 0.801 1205 E CB -0.392 29.304 29.700 -0.006 0.000 0.750 1205 E HN 0.662 nan 8.360 nan 0.000 0.452 1206 C N 0.742 120.010 119.300 -0.053 0.000 2.413 1206 C HA -0.111 4.349 4.460 0.000 0.000 0.276 1206 C C 2.613 177.563 174.990 -0.066 0.000 1.236 1206 C CA 0.715 59.689 59.018 -0.072 0.000 1.735 1206 C CB -0.849 26.838 27.740 -0.088 0.000 2.031 1206 C HN 0.391 nan 8.230 nan 0.000 0.474 1207 R N 0.302 120.764 120.500 -0.062 0.000 2.096 1207 R HA -0.120 4.220 4.340 0.000 0.000 0.235 1207 R C 2.217 178.498 176.300 -0.032 0.000 1.127 1207 R CA 1.256 57.326 56.100 -0.050 0.000 0.968 1207 R CB -0.527 29.749 30.300 -0.041 0.000 0.861 1207 R HN 0.590 nan 8.270 nan 0.000 0.440 1208 L N 0.950 122.161 121.223 -0.020 0.000 1.994 1208 L HA -0.180 4.160 4.340 0.000 0.000 0.208 1208 L C 2.057 178.921 176.870 -0.010 0.000 1.071 1208 L CA 1.493 56.330 54.840 -0.006 0.000 0.745 1208 L CB -0.218 41.845 42.059 0.006 0.000 0.892 1208 L HN 0.190 nan 8.230 nan 0.000 0.431 1209 L N -0.201 121.008 121.223 -0.023 0.000 2.042 1209 L HA -0.239 4.101 4.340 0.000 0.000 0.210 1209 L C 2.847 179.693 176.870 -0.039 0.000 1.076 1209 L CA 1.263 56.084 54.840 -0.032 0.000 0.749 1209 L CB -0.625 41.398 42.059 -0.059 0.000 0.893 1209 L HN 0.327 nan 8.230 nan 0.000 0.432 1210 R N 0.900 121.368 120.500 -0.052 0.000 2.081 1210 R HA -0.126 4.214 4.340 0.000 0.000 0.235 1210 R C 1.877 178.152 176.300 -0.042 0.000 1.131 1210 R CA 1.534 57.596 56.100 -0.062 0.000 0.960 1210 R CB -0.530 29.725 30.300 -0.076 0.000 0.856 1210 R HN 0.336 nan 8.270 nan 0.000 0.436 1211 N N 0.044 118.727 118.700 -0.027 0.000 2.459 1211 N HA -0.094 4.646 4.740 0.000 0.000 0.181 1211 N C 0.949 176.458 175.510 -0.002 0.000 1.046 1211 N CA 0.609 53.650 53.050 -0.015 0.000 0.904 1211 N CB -0.052 38.430 38.487 -0.009 0.000 0.964 1211 N HN 0.162 nan 8.380 nan 0.000 0.444 1212 L N -0.196 121.030 121.223 0.005 0.000 2.478 1212 L HA 0.149 4.489 4.340 0.000 0.000 0.223 1212 L C 1.385 178.270 176.870 0.025 0.000 1.140 1212 L CA 0.683 55.539 54.840 0.028 0.000 0.842 1212 L CB -0.653 41.433 42.059 0.046 0.000 0.953 1212 L HN 0.329 nan 8.230 nan 0.000 0.452 1213 G N -1.814 106.987 108.800 0.002 0.000 2.148 1213 G HA2 -0.141 3.819 3.960 0.000 0.000 0.203 1213 G HA3 -0.141 3.819 3.960 0.000 0.000 0.203 1213 G C 0.421 175.317 174.900 -0.007 0.000 0.993 1213 G CA -0.028 45.071 45.100 -0.001 0.000 0.661 1213 G HN 0.635 nan 8.290 nan 0.000 0.518 1214 A N -0.117 122.690 122.820 -0.022 0.000 2.327 1214 A HA 0.674 4.994 4.320 0.000 0.000 0.283 1214 A C 0.893 178.438 177.584 -0.065 0.000 1.127 1214 A CA 0.419 52.437 52.037 -0.033 0.000 0.810 1214 A CB 0.562 19.529 19.000 -0.056 0.000 1.066 1214 A HN 0.146 nan 8.150 nan 0.000 0.492 1215 D N 0.367 120.745 120.400 -0.035 0.000 2.422 1215 D HA 0.325 4.965 4.640 0.000 0.000 0.218 1215 D C 0.452 176.767 176.300 0.025 0.000 1.047 1215 D CA 1.263 55.221 54.000 -0.071 0.000 0.885 1215 D CB 0.647 41.481 40.800 0.056 0.000 1.035 1215 D HN 0.661 nan 8.370 nan 0.000 0.502 1216 A N 0.746 123.600 122.820 0.057 0.000 2.515 1216 A HA 0.569 4.889 4.320 0.000 0.000 0.298 1216 A C -1.360 176.096 177.584 -0.214 0.000 1.059 1216 A CA -0.577 51.484 52.037 0.040 0.000 0.698 1216 A CB 2.485 21.609 19.000 0.208 0.000 1.289 1216 A HN -0.061 nan 8.150 nan 0.000 0.404 1217 V N 1.366 121.122 119.914 -0.263 0.000 2.604 1217 V HA 0.932 5.052 4.120 0.000 0.000 0.305 1217 V C 0.209 176.059 176.094 -0.406 0.000 1.043 1217 V CA 0.734 62.779 62.300 -0.426 0.000 0.888 1217 V CB 1.697 33.349 31.823 -0.286 0.000 0.995 1217 V HN 1.813 nan 8.190 nan 0.000 0.429 1218 G N 4.517 113.012 108.800 -0.509 0.000 2.749 1218 G HA2 0.530 4.490 3.960 0.000 0.000 0.300 1218 G HA3 0.530 4.490 3.960 0.000 0.000 0.300 1218 G C -0.806 174.117 174.900 0.040 0.000 1.352 1218 G CA -0.630 44.411 45.100 -0.099 0.000 0.789 1218 G HN 0.677 nan 8.290 nan 0.000 0.509 1219 M N 1.213 120.960 119.600 0.244 0.000 2.692 1219 M HA 0.345 4.825 4.480 0.000 0.000 0.372 1219 M C 0.409 176.963 176.300 0.424 0.000 1.192 1219 M CA -0.332 55.161 55.300 0.322 0.000 0.928 1219 M CB 0.911 33.758 32.600 0.410 0.000 1.366 1219 M HN 0.585 nan 8.290 nan 0.000 0.517 1220 S N -2.570 113.367 115.700 0.395 0.000 3.070 1220 S HA 0.650 5.120 4.470 0.000 0.000 0.320 1220 S C 0.623 175.287 174.600 0.107 0.000 1.215 1220 S CA 0.291 58.640 58.200 0.249 0.000 0.956 1220 S CB 1.472 64.800 63.200 0.214 0.000 1.337 1220 S HN 0.236 nan 8.310 nan 0.000 0.639 1221 T N 0.280 114.804 114.554 -0.050 0.000 12.278 1221 T HA -0.276 4.074 4.350 0.000 0.000 0.418 1221 T C 1.399 175.991 174.700 -0.180 0.000 1.446 1221 T CA 1.855 63.857 62.100 -0.164 0.000 2.394 1221 T CB -2.235 66.416 68.868 -0.361 0.000 2.852 1221 T HN 0.984 nan 8.240 nan 0.000 0.835 1222 V N 2.924 122.726 119.914 -0.186 0.000 2.324 1222 V HA -0.176 3.944 4.120 0.000 0.000 0.250 1222 V C -0.194 175.687 176.094 -0.355 0.000 1.060 1222 V CA 2.806 64.907 62.300 -0.333 0.000 1.042 1222 V CB -1.532 30.039 31.823 -0.421 0.000 0.650 1222 V HN 0.458 nan 8.190 nan 0.000 0.450 1223 P HA -0.118 nan 4.420 nan 0.000 0.215 1223 P C 1.530 178.660 177.300 -0.283 0.000 1.157 1223 P CA 1.286 64.079 63.100 -0.511 0.000 0.863 1223 P CB 0.010 31.282 31.700 -0.714 0.000 0.787 1224 E N -0.676 119.397 120.200 -0.212 0.000 2.077 1224 E HA -0.119 4.231 4.350 0.000 0.000 0.193 1224 E C 2.015 178.531 176.600 -0.141 0.000 0.989 1224 E CA 0.951 57.255 56.400 -0.159 0.000 0.800 1224 E CB -1.203 28.417 29.700 -0.132 0.000 0.746 1224 E HN -0.008 nan 8.360 nan 0.000 0.452 1225 V N 0.929 120.761 119.914 -0.137 0.000 2.343 1225 V HA -0.255 3.865 4.120 0.000 0.000 0.247 1225 V C 2.157 178.189 176.094 -0.104 0.000 1.051 1225 V CA 1.575 63.801 62.300 -0.123 0.000 1.036 1225 V CB -0.419 31.355 31.823 -0.083 0.000 0.654 1225 V HN 0.278 nan 8.190 nan 0.000 0.451 1226 I N -0.390 120.124 120.570 -0.093 0.000 2.163 1226 I HA -0.225 3.945 4.170 0.000 0.000 0.243 1226 I C 2.350 178.431 176.117 -0.060 0.000 1.085 1226 I CA 1.370 62.633 61.300 -0.061 0.000 1.347 1226 I CB -0.358 37.582 38.000 -0.100 0.000 1.044 1226 I HN 0.154 nan 8.210 nan 0.000 0.408 1227 V N 0.813 120.665 119.914 -0.102 0.000 2.427 1227 V HA -0.234 3.886 4.120 0.000 0.000 0.248 1227 V C 2.647 178.691 176.094 -0.083 0.000 1.051 1227 V CA 1.760 64.000 62.300 -0.100 0.000 1.048 1227 V CB -0.830 30.898 31.823 -0.157 0.000 0.666 1227 V HN 0.475 nan 8.190 nan 0.000 0.456 1228 A N 0.063 122.826 122.820 -0.095 0.000 1.877 1228 A HA -0.192 4.128 4.320 0.000 0.000 0.216 1228 A C 2.351 179.900 177.584 -0.058 0.000 1.186 1228 A CA 1.476 53.464 52.037 -0.083 0.000 0.620 1228 A CB -0.428 18.521 19.000 -0.085 0.000 0.822 1228 A HN 0.386 nan 8.150 nan 0.000 0.443 1229 R N -0.839 119.629 120.500 -0.054 0.000 2.092 1229 R HA -0.108 4.232 4.340 0.000 0.000 0.231 1229 R C 2.138 178.444 176.300 0.010 0.000 1.119 1229 R CA 1.464 57.542 56.100 -0.037 0.000 0.970 1229 R CB -1.235 29.033 30.300 -0.054 0.000 0.864 1229 R HN 0.865 nan 8.270 nan 0.000 0.440 1230 H N 0.581 119.613 119.070 -0.063 0.000 2.352 1230 H HA -0.130 4.426 4.556 0.000 0.000 0.299 1230 H C 1.310 176.623 175.328 -0.025 0.000 1.097 1230 H CA 1.958 57.980 56.048 -0.043 0.000 1.311 1230 H CB 0.198 29.924 29.762 -0.060 0.000 1.377 1230 H HN 0.330 nan 8.280 nan 0.000 0.504 1231 C N -0.080 119.159 119.300 -0.100 0.000 2.559 1231 C HA 0.536 4.996 4.460 0.000 0.000 0.300 1231 C C 1.646 176.605 174.990 -0.051 0.000 1.288 1231 C CA 0.230 59.187 59.018 -0.102 0.000 1.699 1231 C CB -0.866 26.832 27.740 -0.071 0.000 1.819 1231 C HN 0.772 nan 8.230 nan 0.000 0.600 1232 G N 0.851 109.617 108.800 -0.056 0.000 2.143 1232 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 1232 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 1232 G C -0.160 174.730 174.900 -0.017 0.000 0.981 1232 G CA 0.283 45.364 45.100 -0.032 0.000 0.665 1232 G HN 0.684 nan 8.290 nan 0.000 0.528 1233 L N 0.263 121.474 121.223 -0.020 0.000 2.371 1233 L HA 0.450 4.790 4.340 0.000 0.000 0.272 1233 L C 1.307 178.169 176.870 -0.013 0.000 1.124 1233 L CA -0.875 53.959 54.840 -0.009 0.000 0.816 1233 L CB 0.893 42.947 42.059 -0.009 0.000 1.129 1233 L HN 0.308 nan 8.230 nan 0.000 0.448 1234 R N 1.946 122.453 120.500 0.011 0.000 2.490 1234 R HA 0.512 4.852 4.340 0.000 0.000 0.280 1234 R C -1.315 175.010 176.300 0.042 0.000 1.077 1234 R CA -0.349 55.767 56.100 0.027 0.000 1.065 1234 R CB 0.955 31.288 30.300 0.055 0.000 1.003 1234 R HN 0.446 nan 8.270 nan 0.000 0.470 1235 V N 5.598 125.533 119.914 0.035 0.000 2.789 1235 V HA 0.607 4.727 4.120 0.000 0.000 0.311 1235 V C -0.970 175.232 176.094 0.180 0.000 1.073 1235 V CA -0.627 61.685 62.300 0.020 0.000 0.921 1235 V CB 1.565 33.292 31.823 -0.159 0.000 1.009 1235 V HN 0.806 nan 8.190 nan 0.000 0.426 1236 F N 1.410 121.341 119.950 -0.033 0.000 2.678 1236 F HA 0.998 5.525 4.527 0.000 0.000 0.308 1236 F C -0.231 175.502 175.800 -0.112 0.000 1.118 1236 F CA -0.262 57.711 58.000 -0.045 0.000 0.959 1236 F CB 1.751 40.687 39.000 -0.106 0.000 1.305 1236 F HN 0.837 nan 8.300 nan 0.000 0.443 1237 G N 0.949 109.595 108.800 -0.256 0.000 2.550 1237 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 1237 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 1237 G C -2.511 171.953 174.900 -0.726 0.000 1.402 1237 G CA -0.991 43.863 45.100 -0.411 0.000 0.784 1237 G HN 0.674 nan 8.290 nan 0.000 0.482 1238 F N -0.517 119.392 119.950 -0.068 0.000 2.613 1238 F HA 0.737 5.264 4.527 0.000 0.000 0.310 1238 F C 0.231 175.993 175.800 -0.063 0.000 1.085 1238 F CA -0.904 57.065 58.000 -0.051 0.000 0.945 1238 F CB 2.552 41.556 39.000 0.008 0.000 1.298 1238 F HN 0.362 nan 8.300 nan 0.000 0.455 1239 S N 1.778 117.566 115.700 0.147 0.000 2.472 1239 S HA 0.623 5.093 4.470 0.000 0.000 0.303 1239 S C -1.333 173.322 174.600 0.093 0.000 1.099 1239 S CA -0.500 57.770 58.200 0.116 0.000 1.077 1239 S CB 1.588 64.887 63.200 0.165 0.000 1.031 1239 S HN 0.513 nan 8.310 nan 0.000 0.487 1240 L N 4.936 126.211 121.223 0.088 0.000 2.257 1240 L HA 0.482 4.822 4.340 0.000 0.000 0.290 1240 L C -0.787 176.117 176.870 0.057 0.000 1.044 1240 L CA -0.314 54.559 54.840 0.054 0.000 0.810 1240 L CB 0.297 42.391 42.059 0.059 0.000 1.193 1240 L HN 0.495 nan 8.230 nan 0.000 0.425 1241 I N 5.577 126.163 120.570 0.026 0.000 2.372 1241 I HA 0.060 4.230 4.170 0.000 0.000 0.298 1241 I C 1.441 177.595 176.117 0.062 0.000 1.137 1241 I CA 0.250 61.583 61.300 0.055 0.000 1.314 1241 I CB -0.148 37.883 38.000 0.051 0.000 1.444 1241 I HN 0.780 nan 8.210 nan 0.000 0.541 1242 T N 2.202 116.800 114.554 0.074 0.000 3.100 1242 T HA 0.091 4.441 4.350 0.000 0.000 0.253 1242 T C 0.446 175.195 174.700 0.082 0.000 1.118 1242 T CA -0.108 62.037 62.100 0.076 0.000 1.058 1242 T CB -0.334 68.587 68.868 0.088 0.000 0.953 1242 T HN 0.680 nan 8.240 nan 0.000 0.515 1243 N N -0.754 117.995 118.700 0.082 0.000 2.815 1243 N HA 0.315 5.055 4.740 0.000 0.000 0.253 1243 N C -2.005 173.544 175.510 0.066 0.000 1.202 1243 N CA -1.174 51.925 53.050 0.082 0.000 0.925 1243 N CB 1.265 39.822 38.487 0.117 0.000 1.622 1243 N HN -0.047 nan 8.380 nan 0.000 0.497 1244 K N 1.353 121.787 120.400 0.057 0.000 2.253 1244 K HA 0.353 4.673 4.320 0.000 0.000 0.277 1244 K C -0.034 176.576 176.600 0.017 0.000 1.053 1244 K CA -0.977 55.333 56.287 0.038 0.000 0.892 1244 K CB 1.352 33.874 32.500 0.036 0.000 1.102 1244 K HN 0.529 nan 8.250 nan 0.000 0.469 1245 V N 1.447 121.354 119.914 -0.012 0.000 2.788 1245 V HA 0.061 4.181 4.120 0.000 0.000 0.307 1245 V C 0.506 176.581 176.094 -0.032 0.000 1.069 1245 V CA -0.548 61.734 62.300 -0.029 0.000 1.173 1245 V CB 0.093 31.871 31.823 -0.074 0.000 0.925 1245 V HN 0.487 nan 8.190 nan 0.000 0.492 1246 I N 6.103 126.658 120.570 -0.025 0.000 2.578 1246 I HA 0.107 4.277 4.170 0.000 0.000 0.286 1246 I C 0.916 176.972 176.117 -0.101 0.000 1.126 1246 I CA 0.316 61.587 61.300 -0.050 0.000 1.380 1246 I CB 0.651 38.629 38.000 -0.038 0.000 1.408 1246 I HN 0.770 nan 8.210 nan 0.000 0.532 1247 M N 4.466 124.001 119.600 -0.109 0.000 2.371 1247 M HA 0.113 4.593 4.480 0.000 0.000 0.246 1247 M C 0.190 176.372 176.300 -0.196 0.000 1.103 1247 M CA 0.430 55.647 55.300 -0.139 0.000 1.010 1247 M CB -0.288 32.254 32.600 -0.097 0.000 1.457 1247 M HN 0.558 nan 8.290 nan 0.000 0.486 1248 D N -1.326 118.946 120.400 -0.213 0.000 2.570 1248 D HA 0.295 4.935 4.640 0.000 0.000 0.244 1248 D C -1.093 175.045 176.300 -0.269 0.000 1.178 1248 D CA -0.506 53.352 54.000 -0.237 0.000 0.881 1248 D CB 1.123 41.876 40.800 -0.079 0.000 1.453 1248 D HN -0.068 nan 8.370 nan 0.000 0.447 1266 Q N 1.869 121.679 119.800 0.017 0.000 2.297 1266 Q HA 0.116 4.456 4.340 0.000 0.000 0.204 1266 Q C 1.264 177.275 176.000 0.017 0.000 0.962 1266 Q CA 1.621 57.432 55.803 0.012 0.000 0.879 1266 Q CB -0.020 28.722 28.738 0.007 0.000 0.947 1266 Q HN 0.540 nan 8.270 nan 0.000 0.462 1267 A N 1.371 124.205 122.820 0.024 0.000 1.898 1267 A HA 0.102 4.422 4.320 0.000 0.000 0.216 1267 A C 2.425 180.029 177.584 0.034 0.000 1.181 1267 A CA 1.504 53.560 52.037 0.032 0.000 0.620 1267 A CB -1.075 17.946 19.000 0.034 0.000 0.819 1267 A HN 0.536 nan 8.150 nan 0.000 0.442 1268 A N -0.706 122.134 122.820 0.032 0.000 1.898 1268 A HA -0.195 4.125 4.320 0.000 0.000 0.216 1268 A C 2.107 179.709 177.584 0.029 0.000 1.181 1268 A CA 1.589 53.645 52.037 0.033 0.000 0.620 1268 A CB -0.566 18.455 19.000 0.035 0.000 0.819 1268 A HN 0.633 nan 8.150 nan 0.000 0.442 1269 Q N -0.700 119.114 119.800 0.023 0.000 2.170 1269 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 1269 Q C 2.133 178.146 176.000 0.022 0.000 0.976 1269 Q CA 1.562 57.376 55.803 0.018 0.000 0.858 1269 Q CB -0.149 28.595 28.738 0.011 0.000 0.907 1269 Q HN 0.744 nan 8.270 nan 0.000 0.433 1270 K N 0.963 121.378 120.400 0.025 0.000 2.097 1270 K HA -0.113 4.207 4.320 0.000 0.000 0.205 1270 K C 1.987 178.633 176.600 0.077 0.000 1.050 1270 K CA 0.633 56.938 56.287 0.030 0.000 0.938 1270 K CB -0.030 32.487 32.500 0.029 0.000 0.718 1270 K HN 0.212 nan 8.250 nan 0.000 0.442 1271 L N 1.156 122.420 121.223 0.067 0.000 2.056 1271 L HA -0.167 4.173 4.340 0.000 0.000 0.207 1271 L C 1.930 178.825 176.870 0.042 0.000 1.078 1271 L CA 1.585 56.460 54.840 0.059 0.000 0.749 1271 L CB -0.185 41.881 42.059 0.013 0.000 0.901 1271 L HN 0.314 nan 8.230 nan 0.000 0.433 1272 E N -0.661 119.557 120.200 0.030 0.000 2.110 1272 E HA -0.318 4.032 4.350 0.000 0.000 0.193 1272 E C 2.035 178.653 176.600 0.030 0.000 0.988 1272 E CA 1.395 57.805 56.400 0.017 0.000 0.804 1272 E CB -0.029 29.679 29.700 0.014 0.000 0.745 1272 E HN 0.534 nan 8.360 nan 0.000 0.458 1273 Q N 0.024 119.856 119.800 0.052 0.000 2.049 1273 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 1273 Q C 2.019 178.093 176.000 0.122 0.000 0.971 1273 Q CA 1.070 56.909 55.803 0.060 0.000 0.833 1273 Q CB -0.145 28.616 28.738 0.039 0.000 0.896 1273 Q HN 0.241 nan 8.270 nan 0.000 0.434 1274 F N 0.830 120.754 119.950 -0.042 0.000 2.102 1274 F HA -0.181 4.346 4.527 0.000 0.000 0.298 1274 F C 1.997 177.771 175.800 -0.044 0.000 1.105 1274 F CA 1.184 59.164 58.000 -0.033 0.000 1.239 1274 F CB -0.632 38.356 39.000 -0.021 0.000 0.991 1274 F HN -0.069 nan 8.300 nan 0.000 0.474 1275 V N -0.829 119.010 119.914 -0.124 0.000 2.407 1275 V HA -0.287 3.833 4.120 0.000 0.000 0.248 1275 V C 2.704 178.769 176.094 -0.049 0.000 1.055 1275 V CA 1.976 64.186 62.300 -0.151 0.000 1.049 1275 V CB -1.046 30.725 31.823 -0.087 0.000 0.662 1275 V HN 0.482 nan 8.190 nan 0.000 0.455 1276 S N -0.480 115.210 115.700 -0.016 0.000 2.368 1276 S HA -0.141 4.329 4.470 0.000 0.000 0.225 1276 S C 1.941 176.544 174.600 0.005 0.000 1.030 1276 S CA 1.579 59.780 58.200 0.002 0.000 0.999 1276 S CB -0.301 62.904 63.200 0.010 0.000 0.844 1276 S HN 0.516 nan 8.310 nan 0.000 0.459 1277 L N 0.925 122.154 121.223 0.010 0.000 2.083 1277 L HA -0.079 4.261 4.340 0.000 0.000 0.209 1277 L C 2.293 179.155 176.870 -0.013 0.000 1.083 1277 L CA 1.092 55.944 54.840 0.019 0.000 0.752 1277 L CB -0.508 41.600 42.059 0.082 0.000 0.899 1277 L HN 0.354 nan 8.230 nan 0.000 0.433 1278 L N -1.175 120.004 121.223 -0.073 0.000 2.362 1278 L HA -0.180 4.160 4.340 0.000 0.000 0.219 1278 L C 2.627 179.503 176.870 0.010 0.000 1.134 1278 L CA 0.331 55.126 54.840 -0.076 0.000 0.807 1278 L CB -0.373 41.621 42.059 -0.107 0.000 0.927 1278 L HN 0.330 nan 8.230 nan 0.000 0.447 1279 M N -0.204 119.423 119.600 0.044 0.000 2.144 1279 M HA -0.209 4.271 4.480 0.000 0.000 0.260 1279 M C 2.486 178.802 176.300 0.027 0.000 1.067 1279 M CA 1.899 57.234 55.300 0.058 0.000 1.095 1279 M CB -1.176 31.447 32.600 0.037 0.000 1.365 1279 M HN 0.320 nan 8.290 nan 0.000 0.406 1280 A N -1.129 121.697 122.820 0.010 0.000 2.066 1280 A HA -0.023 4.297 4.320 0.000 0.000 0.218 1280 A C 2.292 179.870 177.584 -0.009 0.000 1.157 1280 A CA 1.459 53.498 52.037 0.004 0.000 0.670 1280 A CB -0.461 18.543 19.000 0.006 0.000 0.804 1280 A HN 0.472 nan 8.150 nan 0.000 0.453 1281 S N -0.501 115.181 115.700 -0.030 0.000 2.575 1281 S HA 0.273 4.743 4.470 0.000 0.000 0.215 1281 S C 0.492 175.045 174.600 -0.079 0.000 0.966 1281 S CA -0.294 57.871 58.200 -0.059 0.000 0.911 1281 S CB -0.225 62.919 63.200 -0.094 0.000 0.780 1281 S HN 0.484 nan 8.310 nan 0.000 0.514 1282 I N 4.495 125.037 120.570 -0.046 0.000 2.471 1282 I HA 0.148 4.318 4.170 0.000 0.000 0.286 1282 I C -1.874 174.238 176.117 -0.009 0.000 1.079 1282 I CA -2.087 59.200 61.300 -0.023 0.000 1.398 1282 I CB 0.652 38.686 38.000 0.057 0.000 1.403 1282 I HN 0.026 nan 8.210 nan 0.000 0.530 1283 P HA 0.153 nan 4.420 nan 0.000 0.271 1283 P C -0.025 177.279 177.300 0.007 0.000 1.233 1283 P CA 0.054 63.151 63.100 -0.005 0.000 0.789 1283 P CB 0.824 32.518 31.700 -0.009 0.000 0.951 1284 V N 0.000 119.918 119.914 0.007 0.000 2.409 1284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1284 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1284 V CB 0.000 31.831 31.823 0.014 0.000 1.184 1284 V HN 0.000 nan 8.190 nan 0.000 0.556