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 1qsj_1_C DATA FIRST_RESID 1010 DATA SEQUENCE CGEQNMIGMT PTVIAVHYLD QTEQWEKFGL EKRQEALELI KKGYTQQLAF DATA SEQUENCE KQPISAYAAF NNRPPSTWLT AYVSRVFSLA ANLIAIDSQV LCGAVKWLIL DATA SEQUENCE EKQKPDGVFQ EDGPVIHQEM IGGFRNTKEA DVSLTAFVLI ALQEARDICE DATA SEQUENCE GQVNSLPGSI NKAGEYLEAS YLNLQRPYTV AIAGYALALM NKLEEPYLTK DATA SEQUENCE FLNTAKDRNR WEEPGQQLYN VEATSYALLA LLLLKDFDSV PPVVRWLNDE DATA SEQUENCE RYYGGGYGST QATFMVFQAL AQYRAD 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 1010 C HA 0.000 nan 4.460 nan 0.000 0.325 1010 C C 0.000 174.466 174.990 -0.873 0.000 1.270 1010 C CA 0.000 58.797 59.018 -0.368 0.000 1.963 1010 C CB 0.000 27.624 27.740 -0.194 0.000 2.134 1011 G N 0.916 108.801 108.800 -1.526 0.000 3.639 1011 G HA2 -0.394 3.572 3.960 0.009 0.000 0.224 1011 G HA3 -0.394 3.572 3.960 0.009 0.000 0.224 1011 G C 0.659 175.260 174.900 -0.499 0.000 1.339 1011 G CA 1.435 45.795 45.100 -1.234 0.000 0.933 1011 G HN 0.616 nan 8.290 nan 0.000 0.568 1012 E N -0.490 119.466 120.200 -0.407 0.000 2.132 1012 E HA 0.147 4.503 4.350 0.009 0.000 0.193 1012 E C 2.381 178.824 176.600 -0.262 0.000 0.951 1012 E CA 0.687 56.954 56.400 -0.222 0.000 0.843 1012 E CB -0.070 29.544 29.700 -0.143 0.000 0.807 1012 E HN 0.493 nan 8.360 nan 0.000 0.467 1013 Q N 1.133 120.709 119.800 -0.373 0.000 2.181 1013 Q HA -0.200 4.146 4.340 0.009 0.000 0.205 1013 Q C 1.808 177.721 176.000 -0.146 0.000 0.980 1013 Q CA 1.527 57.139 55.803 -0.318 0.000 0.862 1013 Q CB -0.038 28.544 28.738 -0.260 0.000 0.905 1013 Q HN 0.073 nan 8.270 nan 0.000 0.429 1014 N N -1.132 117.488 118.700 -0.134 0.000 2.120 1014 N HA -0.148 4.597 4.740 0.009 0.000 0.188 1014 N C 1.286 176.809 175.510 0.021 0.000 1.024 1014 N CA 1.437 54.470 53.050 -0.028 0.000 0.852 1014 N CB 0.055 38.540 38.487 -0.003 0.000 1.003 1014 N HN 0.183 nan 8.380 nan 0.000 0.424 1015 M N 0.000 119.605 119.600 0.007 0.000 2.229 1015 M HA 0.005 4.490 4.480 0.009 0.000 0.264 1015 M C 1.954 178.354 176.300 0.166 0.000 1.063 1015 M CA 0.848 56.207 55.300 0.097 0.000 1.114 1015 M CB -0.820 31.859 32.600 0.133 0.000 1.387 1015 M HN 0.257 nan 8.290 nan 0.000 0.420 1016 I N -0.316 120.301 120.570 0.078 0.000 2.202 1016 I HA -0.184 3.991 4.170 0.009 0.000 0.242 1016 I C 2.482 178.651 176.117 0.087 0.000 1.091 1016 I CA 1.386 62.729 61.300 0.072 0.000 1.368 1016 I CB -0.810 37.156 38.000 -0.058 0.000 1.058 1016 I HN 0.314 nan 8.210 nan 0.000 0.410 1017 G N 1.259 110.092 108.800 0.055 0.000 2.422 1017 G HA2 -0.238 3.727 3.960 0.009 0.000 0.218 1017 G HA3 -0.238 3.727 3.960 0.009 0.000 0.218 1017 G C 1.687 176.643 174.900 0.093 0.000 1.140 1017 G CA 0.843 45.984 45.100 0.068 0.000 0.775 1017 G HN 0.497 nan 8.290 nan 0.000 0.545 1018 M N -0.764 118.903 119.600 0.112 0.000 2.510 1018 M HA 0.250 4.736 4.480 0.009 0.000 0.256 1018 M C 2.065 178.451 176.300 0.144 0.000 1.132 1018 M CA 1.169 56.544 55.300 0.124 0.000 1.105 1018 M CB -0.391 32.292 32.600 0.138 0.000 1.375 1018 M HN -0.090 nan 8.290 nan 0.000 0.477 1019 T N 2.576 117.242 114.554 0.186 0.000 2.635 1019 T HA -0.072 4.283 4.350 0.009 0.000 0.267 1019 T C -0.706 174.107 174.700 0.188 0.000 1.040 1019 T CA 2.110 64.361 62.100 0.252 0.000 1.156 1019 T CB -1.397 67.691 68.868 0.368 0.000 0.863 1019 T HN 0.344 nan 8.240 nan 0.000 0.430 1020 P HA -0.073 nan 4.420 nan 0.000 0.215 1020 P C 1.612 178.904 177.300 -0.013 0.000 1.157 1020 P CA 1.362 64.508 63.100 0.077 0.000 0.874 1020 P CB -0.288 31.458 31.700 0.077 0.000 0.790 1021 T N -0.881 113.687 114.554 0.023 0.000 2.777 1021 T HA -0.083 4.272 4.350 0.009 0.000 0.266 1021 T C 1.863 176.563 174.700 -0.000 0.000 1.040 1021 T CA 1.121 63.225 62.100 0.007 0.000 1.141 1021 T CB -1.054 67.846 68.868 0.053 0.000 0.868 1021 T HN -0.126 nan 8.240 nan 0.000 0.444 1022 V N 1.206 121.142 119.914 0.037 0.000 2.255 1022 V HA -0.134 3.991 4.120 0.009 0.000 0.247 1022 V C 2.315 178.395 176.094 -0.023 0.000 1.051 1022 V CA 1.464 63.786 62.300 0.038 0.000 1.018 1022 V CB -0.483 31.395 31.823 0.092 0.000 0.641 1022 V HN 0.361 nan 8.190 nan 0.000 0.445 1023 I N -0.087 120.425 120.570 -0.098 0.000 2.928 1023 I HA 0.020 4.195 4.170 0.009 0.000 0.266 1023 I C 2.208 178.202 176.117 -0.205 0.000 1.234 1023 I CA 1.147 62.327 61.300 -0.201 0.000 1.483 1023 I CB -0.336 37.467 38.000 -0.328 0.000 1.097 1023 I HN 0.168 nan 8.210 nan 0.000 0.455 1024 A N -0.649 121.989 122.820 -0.304 0.000 1.898 1024 A HA -0.067 4.258 4.320 0.009 0.000 0.214 1024 A C 2.307 179.710 177.584 -0.303 0.000 1.183 1024 A CA 1.588 53.340 52.037 -0.476 0.000 0.622 1024 A CB -0.865 17.856 19.000 -0.465 0.000 0.824 1024 A HN 0.219 nan 8.150 nan 0.000 0.444 1025 V N -0.294 119.549 119.914 -0.119 0.000 2.358 1025 V HA -0.260 3.866 4.120 0.009 0.000 0.246 1025 V C 2.457 178.593 176.094 0.069 0.000 1.047 1025 V CA 2.407 64.745 62.300 0.063 0.000 1.035 1025 V CB -1.021 30.908 31.823 0.177 0.000 0.658 1025 V HN 0.873 nan 8.190 nan 0.000 0.452 1026 H N -0.731 118.315 119.070 -0.040 0.000 2.319 1026 H HA -0.278 4.284 4.556 0.009 0.000 0.299 1026 H C 2.166 177.470 175.328 -0.039 0.000 1.092 1026 H CA 2.533 58.561 56.048 -0.033 0.000 1.302 1026 H CB -0.348 29.371 29.762 -0.073 0.000 1.373 1026 H HN 0.489 nan 8.280 nan 0.000 0.497 1027 Y N 0.511 120.729 120.300 -0.137 0.000 2.163 1027 Y HA -0.144 4.411 4.550 0.008 0.000 0.288 1027 Y C 2.159 177.899 175.900 -0.266 0.000 1.136 1027 Y CA 1.752 59.756 58.100 -0.160 0.000 1.147 1027 Y CB -0.357 38.058 38.460 -0.076 0.000 0.987 1027 Y HN 0.238 nan 8.280 nan 0.000 0.509 1028 L N -0.177 120.782 121.223 -0.439 0.000 2.141 1028 L HA -0.189 4.156 4.340 0.009 0.000 0.209 1028 L C 1.975 178.553 176.870 -0.488 0.000 1.094 1028 L CA 1.311 55.695 54.840 -0.760 0.000 0.763 1028 L CB -0.534 40.600 42.059 -1.541 0.000 0.908 1028 L HN 0.187 nan 8.230 nan 0.000 0.437 1029 D N -0.518 119.797 120.400 -0.142 0.000 2.075 1029 D HA -0.162 4.484 4.640 0.009 0.000 0.196 1029 D C 2.350 178.573 176.300 -0.129 0.000 0.985 1029 D CA 1.011 55.050 54.000 0.064 0.000 0.834 1029 D CB -0.149 40.677 40.800 0.043 0.000 0.987 1029 D HN 0.177 nan 8.370 nan 0.000 0.452 1030 Q N -0.159 119.466 119.800 -0.292 0.000 2.170 1030 Q HA -0.082 4.264 4.340 0.009 0.000 0.203 1030 Q C 2.017 177.852 176.000 -0.274 0.000 0.976 1030 Q CA 1.563 57.188 55.803 -0.296 0.000 0.858 1030 Q CB -0.721 27.775 28.738 -0.404 0.000 0.907 1030 Q HN 0.471 nan 8.270 nan 0.000 0.433 1031 T N -2.570 111.747 114.554 -0.396 0.000 3.107 1031 T HA 0.125 4.481 4.350 0.009 0.000 0.249 1031 T C -0.018 174.541 174.700 -0.234 0.000 1.096 1031 T CA -0.036 61.846 62.100 -0.363 0.000 1.012 1031 T CB 0.040 68.542 68.868 -0.610 0.000 0.977 1031 T HN 0.317 nan 8.240 nan 0.000 0.527 1032 E N 1.309 121.403 120.200 -0.177 0.000 2.230 1032 E HA -0.205 4.150 4.350 0.009 0.000 0.206 1032 E C -0.225 176.338 176.600 -0.061 0.000 1.309 1032 E CA 0.254 56.620 56.400 -0.055 0.000 0.697 1032 E CB -1.598 28.083 29.700 -0.031 0.000 1.146 1032 E HN 0.723 nan 8.360 nan 0.000 0.363 1033 Q N -1.040 118.668 119.800 -0.153 0.000 2.141 1033 Q HA 0.097 4.443 4.340 0.009 0.000 0.248 1033 Q C 0.577 176.527 176.000 -0.083 0.000 0.834 1033 Q CA -0.293 55.440 55.803 -0.117 0.000 1.096 1033 Q CB 0.224 28.864 28.738 -0.164 0.000 1.189 1033 Q HN 0.492 nan 8.270 nan 0.000 0.471 1034 W N 0.856 122.162 121.300 0.011 0.000 2.519 1034 W HA -0.052 4.614 4.660 0.011 0.000 0.266 1034 W C 1.905 178.489 176.519 0.109 0.000 1.253 1034 W CA 0.532 57.920 57.345 0.072 0.000 1.274 1034 W CB 0.560 30.032 29.460 0.020 0.000 1.114 1034 W HN 0.311 nan 8.180 nan 0.000 0.596 1035 E N 0.815 121.172 120.200 0.261 0.000 2.038 1035 E HA -0.247 4.108 4.350 0.009 0.000 0.195 1035 E C 2.002 178.690 176.600 0.147 0.000 1.000 1035 E CA 1.632 58.135 56.400 0.171 0.000 0.803 1035 E CB -0.160 29.603 29.700 0.105 0.000 0.750 1035 E HN 0.085 nan 8.360 nan 0.000 0.448 1036 K N -1.084 119.393 120.400 0.129 0.000 2.103 1036 K HA -0.115 4.211 4.320 0.009 0.000 0.204 1036 K C 2.021 178.689 176.600 0.114 0.000 1.052 1036 K CA 0.967 57.312 56.287 0.097 0.000 0.945 1036 K CB -0.209 32.338 32.500 0.079 0.000 0.722 1036 K HN 0.125 nan 8.250 nan 0.000 0.443 1037 F N 0.382 120.347 119.950 0.025 0.000 2.128 1037 F HA 0.071 4.603 4.527 0.008 0.000 0.295 1037 F C 0.632 176.503 175.800 0.119 0.000 1.100 1037 F CA 1.775 59.788 58.000 0.023 0.000 1.260 1037 F CB 0.430 39.358 39.000 -0.120 0.000 1.009 1037 F HN 0.146 nan 8.300 nan 0.000 0.476 1038 G N 0.833 109.851 108.800 0.363 0.000 2.648 1038 G HA2 -0.061 3.905 3.960 0.009 0.000 0.317 1038 G HA3 -0.061 3.905 3.960 0.009 0.000 0.317 1038 G C 0.026 175.179 174.900 0.422 0.000 1.216 1038 G CA -0.282 44.972 45.100 0.257 0.000 1.210 1038 G HN 0.169 nan 8.290 nan 0.000 0.583 1039 L N 1.537 122.924 121.223 0.273 0.000 2.081 1039 L HA -0.062 4.283 4.340 0.009 0.000 0.212 1039 L C 2.592 179.458 176.870 -0.007 0.000 1.080 1039 L CA 2.885 57.798 54.840 0.122 0.000 0.754 1039 L CB -0.678 41.410 42.059 0.047 0.000 0.893 1039 L HN 0.839 nan 8.230 nan 0.000 0.433 1040 E N -1.076 119.149 120.200 0.042 0.000 2.516 1040 E HA -0.135 4.221 4.350 0.009 0.000 0.199 1040 E C 1.732 178.353 176.600 0.036 0.000 1.069 1040 E CA 0.565 56.969 56.400 0.007 0.000 0.876 1040 E CB -0.307 29.403 29.700 0.016 0.000 0.843 1040 E HN 0.386 nan 8.360 nan 0.000 0.530 1041 K N 0.392 120.874 120.400 0.137 0.000 2.314 1041 K HA 0.125 4.450 4.320 0.009 0.000 0.198 1041 K C 2.004 178.710 176.600 0.175 0.000 1.045 1041 K CA 0.173 56.603 56.287 0.240 0.000 0.988 1041 K CB 0.086 32.876 32.500 0.484 0.000 0.783 1041 K HN 0.002 nan 8.250 nan 0.000 0.484 1042 R N 1.221 121.627 120.500 -0.156 0.000 2.120 1042 R HA -0.191 4.155 4.340 0.009 0.000 0.234 1042 R C 2.193 178.365 176.300 -0.213 0.000 1.123 1042 R CA 1.438 57.238 56.100 -0.501 0.000 0.975 1042 R CB 0.102 29.568 30.300 -1.390 0.000 0.866 1042 R HN 0.024 nan 8.270 nan 0.000 0.446 1043 Q N 0.853 120.562 119.800 -0.152 0.000 2.083 1043 Q HA -0.126 4.220 4.340 0.009 0.000 0.198 1043 Q C 1.449 177.434 176.000 -0.026 0.000 0.969 1043 Q CA 1.849 57.598 55.803 -0.090 0.000 0.838 1043 Q CB 0.110 28.803 28.738 -0.076 0.000 0.900 1043 Q HN 0.428 nan 8.270 nan 0.000 0.436 1044 E N -0.510 119.696 120.200 0.010 0.000 2.106 1044 E HA -0.144 4.212 4.350 0.009 0.000 0.192 1044 E C 1.833 178.468 176.600 0.059 0.000 0.984 1044 E CA 0.809 57.233 56.400 0.039 0.000 0.806 1044 E CB -0.159 29.576 29.700 0.059 0.000 0.750 1044 E HN 0.445 nan 8.360 nan 0.000 0.458 1045 A N 1.536 124.408 122.820 0.086 0.000 1.877 1045 A HA -0.159 4.167 4.320 0.009 0.000 0.216 1045 A C 2.219 179.842 177.584 0.064 0.000 1.186 1045 A CA 1.005 53.106 52.037 0.106 0.000 0.620 1045 A CB -0.687 18.420 19.000 0.179 0.000 0.822 1045 A HN 0.133 nan 8.150 nan 0.000 0.443 1046 L N -0.460 120.780 121.223 0.028 0.000 2.079 1046 L HA -0.190 4.155 4.340 0.009 0.000 0.210 1046 L C 2.562 179.438 176.870 0.011 0.000 1.081 1046 L CA 1.250 56.093 54.840 0.004 0.000 0.752 1046 L CB -0.562 41.474 42.059 -0.037 0.000 0.896 1046 L HN 0.380 nan 8.230 nan 0.000 0.433 1047 E N -0.117 120.093 120.200 0.016 0.000 2.150 1047 E HA -0.188 4.167 4.350 0.009 0.000 0.193 1047 E C 2.158 178.783 176.600 0.042 0.000 0.985 1047 E CA 0.723 57.137 56.400 0.023 0.000 0.814 1047 E CB -0.227 29.486 29.700 0.022 0.000 0.752 1047 E HN 0.355 nan 8.360 nan 0.000 0.466 1048 L N 0.910 122.164 121.223 0.051 0.000 2.027 1048 L HA -0.108 4.237 4.340 0.009 0.000 0.206 1048 L C 2.200 179.114 176.870 0.072 0.000 1.074 1048 L CA 1.316 56.195 54.840 0.064 0.000 0.745 1048 L CB -0.599 41.502 42.059 0.071 0.000 0.898 1048 L HN 0.079 nan 8.230 nan 0.000 0.433 1049 I N 0.100 120.709 120.570 0.064 0.000 2.286 1049 I HA -0.333 3.842 4.170 0.009 0.000 0.248 1049 I C 2.528 178.690 176.117 0.076 0.000 1.115 1049 I CA 1.182 62.523 61.300 0.068 0.000 1.392 1049 I CB -0.267 37.757 38.000 0.040 0.000 1.065 1049 I HN 0.231 nan 8.210 nan 0.000 0.418 1050 K N 0.922 121.355 120.400 0.055 0.000 2.057 1050 K HA -0.177 4.149 4.320 0.009 0.000 0.207 1050 K C 2.134 178.805 176.600 0.119 0.000 1.049 1050 K CA 1.377 57.708 56.287 0.074 0.000 0.931 1050 K CB -0.059 32.464 32.500 0.039 0.000 0.714 1050 K HN 0.245 nan 8.250 nan 0.000 0.440 1051 K N -0.168 120.287 120.400 0.091 0.000 2.057 1051 K HA -0.089 4.237 4.320 0.009 0.000 0.206 1051 K C 2.231 178.895 176.600 0.107 0.000 1.050 1051 K CA 1.352 57.692 56.287 0.087 0.000 0.935 1051 K CB -0.250 32.294 32.500 0.073 0.000 0.715 1051 K HN 0.243 nan 8.250 nan 0.000 0.439 1052 G N 0.428 109.304 108.800 0.126 0.000 2.418 1052 G HA2 -0.302 3.663 3.960 0.009 0.000 0.217 1052 G HA3 -0.302 3.663 3.960 0.009 0.000 0.217 1052 G C 1.443 176.461 174.900 0.197 0.000 1.158 1052 G CA 0.875 46.068 45.100 0.154 0.000 0.771 1052 G HN 0.342 nan 8.290 nan 0.000 0.545 1053 Y N 1.954 122.282 120.300 0.048 0.000 2.181 1053 Y HA -0.126 4.429 4.550 0.009 0.000 0.288 1053 Y C 2.932 178.852 175.900 0.033 0.000 1.146 1053 Y CA 2.245 60.322 58.100 -0.038 0.000 1.164 1053 Y CB -0.507 37.778 38.460 -0.292 0.000 0.982 1053 Y HN 0.169 nan 8.280 nan 0.000 0.515 1054 T N 0.384 114.872 114.554 -0.110 0.000 2.821 1054 T HA -0.176 4.179 4.350 0.009 0.000 0.267 1054 T C 1.704 176.355 174.700 -0.083 0.000 1.046 1054 T CA 1.402 63.395 62.100 -0.179 0.000 1.139 1054 T CB -0.222 68.639 68.868 -0.012 0.000 0.871 1054 T HN 0.235 nan 8.240 nan 0.000 0.454 1055 Q N 1.030 120.848 119.800 0.030 0.000 2.119 1055 Q HA -0.039 4.306 4.340 0.009 0.000 0.201 1055 Q C 2.251 178.378 176.000 0.212 0.000 0.972 1055 Q CA 1.404 57.274 55.803 0.111 0.000 0.847 1055 Q CB -0.443 28.389 28.738 0.156 0.000 0.903 1055 Q HN 0.459 nan 8.270 nan 0.000 0.433 1056 Q N -0.319 119.606 119.800 0.208 0.000 2.224 1056 Q HA 0.012 4.357 4.340 0.009 0.000 0.203 1056 Q C 1.836 178.037 176.000 0.335 0.000 0.970 1056 Q CA 0.866 56.862 55.803 0.322 0.000 0.865 1056 Q CB -0.119 28.794 28.738 0.291 0.000 0.922 1056 Q HN 0.417 nan 8.270 nan 0.000 0.445 1057 L N -0.502 120.782 121.223 0.102 0.000 2.275 1057 L HA -0.064 4.282 4.340 0.009 0.000 0.215 1057 L C 2.114 178.975 176.870 -0.016 0.000 1.119 1057 L CA 0.776 55.642 54.840 0.043 0.000 0.790 1057 L CB -0.657 41.313 42.059 -0.148 0.000 0.919 1057 L HN 0.236 nan 8.230 nan 0.000 0.443 1058 A N -0.480 122.277 122.820 -0.104 0.000 2.121 1058 A HA -0.090 4.235 4.320 0.009 0.000 0.218 1058 A C 1.608 178.860 177.584 -0.554 0.000 1.154 1058 A CA 1.107 52.929 52.037 -0.358 0.000 0.679 1058 A CB -0.481 18.210 19.000 -0.514 0.000 0.795 1058 A HN 0.417 nan 8.150 nan 0.000 0.458 1059 F N -0.537 119.461 119.950 0.079 0.000 2.653 1059 F HA 0.247 4.779 4.527 0.009 0.000 0.304 1059 F C 0.814 176.587 175.800 -0.045 0.000 1.092 1059 F CA -0.217 57.829 58.000 0.076 0.000 1.279 1059 F CB 0.405 39.489 39.000 0.141 0.000 1.044 1059 F HN -0.022 nan 8.300 nan 0.000 0.564 1060 K N 2.518 122.887 120.400 -0.052 0.000 2.349 1060 K HA 0.156 4.482 4.320 0.009 0.000 0.289 1060 K C -0.022 176.377 176.600 -0.335 0.000 1.064 1060 K CA -0.191 55.794 56.287 -0.504 0.000 0.947 1060 K CB 0.473 32.797 32.500 -0.293 0.000 1.007 1060 K HN 0.269 nan 8.250 nan 0.000 0.478 1061 Q N 4.173 123.735 119.800 -0.396 0.000 2.382 1061 Q HA 0.089 4.435 4.340 0.009 0.000 0.229 1061 Q C -1.765 174.104 176.000 -0.217 0.000 1.006 1061 Q CA -2.023 53.636 55.803 -0.240 0.000 0.916 1061 Q CB 0.451 29.057 28.738 -0.220 0.000 1.235 1061 Q HN 0.483 nan 8.270 nan 0.000 0.512 1062 P HA -0.198 nan 4.420 nan 0.000 0.219 1062 P C 0.855 178.103 177.300 -0.088 0.000 1.144 1062 P CA 1.172 64.220 63.100 -0.087 0.000 0.806 1062 P CB 0.122 31.794 31.700 -0.047 0.000 0.771 1063 I N -1.965 118.525 120.570 -0.134 0.000 3.428 1063 I HA 0.016 4.192 4.170 0.009 0.000 0.286 1063 I C 0.498 176.491 176.117 -0.206 0.000 1.287 1063 I CA 0.528 61.760 61.300 -0.114 0.000 1.396 1063 I CB -0.581 37.347 38.000 -0.120 0.000 1.062 1063 I HN -0.164 nan 8.210 nan 0.000 0.471 1064 S N -0.601 114.924 115.700 -0.292 0.000 2.931 1064 S HA -0.138 4.337 4.470 0.009 0.000 0.271 1064 S C 0.638 174.900 174.600 -0.562 0.000 1.309 1064 S CA 0.573 58.591 58.200 -0.304 0.000 1.181 1064 S CB -2.088 61.061 63.200 -0.085 0.000 1.435 1064 S HN 0.778 nan 8.310 nan 0.000 0.670 1065 A N -0.223 122.086 122.820 -0.852 0.000 2.256 1065 A HA 0.823 5.148 4.320 0.009 0.000 0.318 1065 A C -0.546 176.485 177.584 -0.922 0.000 1.103 1065 A CA -0.311 51.077 52.037 -1.082 0.000 0.860 1065 A CB 0.593 18.400 19.000 -1.990 0.000 1.182 1065 A HN 0.354 nan 8.150 nan 0.000 0.501 1066 Y N -1.210 118.870 120.300 -0.367 0.000 2.562 1066 Y HA 0.696 5.252 4.550 0.010 0.000 0.343 1066 Y C 0.468 176.309 175.900 -0.098 0.000 1.025 1066 Y CA 0.017 58.021 58.100 -0.160 0.000 1.082 1066 Y CB 2.254 40.645 38.460 -0.116 0.000 1.264 1066 Y HN 0.984 nan 8.280 nan 0.000 0.478 1067 A N 0.148 123.035 122.820 0.112 0.000 2.609 1067 A HA 0.711 5.036 4.320 0.009 0.000 0.291 1067 A C 0.324 177.877 177.584 -0.052 0.000 1.096 1067 A CA -0.267 51.803 52.037 0.054 0.000 0.684 1067 A CB 0.546 19.587 19.000 0.069 0.000 1.282 1067 A HN 0.960 nan 8.150 nan 0.000 0.412 1068 A N -0.176 122.515 122.820 -0.215 0.000 1.940 1068 A HA 0.321 4.646 4.320 0.009 0.000 0.219 1068 A C 0.398 177.474 177.584 -0.847 0.000 1.176 1068 A CA 1.560 53.209 52.037 -0.646 0.000 0.631 1068 A CB -0.521 17.986 19.000 -0.823 0.000 0.814 1068 A HN 0.836 nan 8.150 nan 0.000 0.446 1069 F N -2.905 117.116 119.950 0.119 0.000 2.588 1069 F HA 0.378 4.910 4.527 0.010 0.000 0.314 1069 F C 0.723 176.657 175.800 0.223 0.000 1.069 1069 F CA -1.193 56.949 58.000 0.237 0.000 0.931 1069 F CB 1.191 40.284 39.000 0.154 0.000 1.260 1069 F HN -0.176 nan 8.300 nan 0.000 0.465 1070 N N 0.587 119.537 118.700 0.416 0.000 2.520 1070 N HA -0.110 4.636 4.740 0.009 0.000 0.185 1070 N C 0.673 176.274 175.510 0.151 0.000 1.068 1070 N CA 0.877 54.050 53.050 0.206 0.000 0.911 1070 N CB -0.237 38.312 38.487 0.103 0.000 0.961 1070 N HN 0.677 nan 8.380 nan 0.000 0.446 1071 N N -0.182 118.636 118.700 0.197 0.000 2.356 1071 N HA 0.041 4.787 4.740 0.009 0.000 0.178 1071 N C 0.360 175.957 175.510 0.145 0.000 1.075 1071 N CA -0.182 52.947 53.050 0.132 0.000 0.889 1071 N CB 0.702 39.245 38.487 0.094 0.000 0.999 1071 N HN 0.060 nan 8.380 nan 0.000 0.464 1072 R N 1.935 122.561 120.500 0.210 0.000 2.308 1072 R HA 0.253 4.598 4.340 0.009 0.000 0.305 1072 R C -2.637 173.740 176.300 0.129 0.000 1.053 1072 R CA -1.757 54.456 56.100 0.188 0.000 0.957 1072 R CB 0.764 31.217 30.300 0.255 0.000 1.022 1072 R HN -0.146 nan 8.270 nan 0.000 0.461 1073 P HA 0.009 nan 4.420 nan 0.000 0.266 1073 P C -2.457 174.912 177.300 0.116 0.000 1.195 1073 P CA -0.782 62.384 63.100 0.111 0.000 0.768 1073 P CB 0.171 31.940 31.700 0.116 0.000 0.838 1074 P HA -0.026 nan 4.420 nan 0.000 0.268 1074 P C -0.344 177.084 177.300 0.214 0.000 1.205 1074 P CA 0.316 63.459 63.100 0.072 0.000 0.771 1074 P CB 0.470 32.100 31.700 -0.116 0.000 0.858 1075 S N 1.728 117.545 115.700 0.194 0.000 2.457 1075 S HA 0.235 4.710 4.470 0.009 0.000 0.289 1075 S C 1.295 176.132 174.600 0.395 0.000 1.163 1075 S CA -0.362 58.010 58.200 0.286 0.000 1.078 1075 S CB 0.078 63.432 63.200 0.256 0.000 0.987 1075 S HN 0.386 nan 8.310 nan 0.000 0.482 1076 T N 4.458 119.290 114.554 0.464 0.000 2.737 1076 T HA -0.097 4.259 4.350 0.009 0.000 0.265 1076 T C 1.202 176.103 174.700 0.335 0.000 1.038 1076 T CA 1.468 63.851 62.100 0.472 0.000 1.144 1076 T CB -0.458 68.594 68.868 0.307 0.000 0.866 1076 T HN 0.875 nan 8.240 nan 0.000 0.434 1077 W N 1.529 122.920 121.300 0.150 0.000 2.355 1077 W HA -0.084 4.581 4.660 0.009 0.000 0.309 1077 W C 1.979 178.582 176.519 0.140 0.000 1.206 1077 W CA 0.680 58.053 57.345 0.048 0.000 1.284 1077 W CB -0.593 28.821 29.460 -0.077 0.000 1.145 1077 W HN 0.135 nan 8.180 nan 0.000 0.502 1078 L N 0.589 122.057 121.223 0.408 0.000 2.046 1078 L HA -0.181 4.165 4.340 0.009 0.000 0.208 1078 L C 2.306 179.176 176.870 -0.001 0.000 1.077 1078 L CA 2.781 57.758 54.840 0.229 0.000 0.747 1078 L CB -1.328 40.900 42.059 0.281 0.000 0.896 1078 L HN -0.061 nan 8.230 nan 0.000 0.432 1079 T N -0.253 114.358 114.554 0.094 0.000 2.788 1079 T HA -0.124 4.232 4.350 0.009 0.000 0.268 1079 T C 1.863 176.539 174.700 -0.041 0.000 1.044 1079 T CA 1.237 63.391 62.100 0.089 0.000 1.139 1079 T CB -0.457 68.514 68.868 0.172 0.000 0.867 1079 T HN 0.524 nan 8.240 nan 0.000 0.454 1080 A N 0.187 122.972 122.820 -0.058 0.000 1.968 1080 A HA -0.017 4.309 4.320 0.009 0.000 0.217 1080 A C 2.062 179.442 177.584 -0.340 0.000 1.169 1080 A CA 1.042 52.964 52.037 -0.192 0.000 0.638 1080 A CB -0.798 18.100 19.000 -0.169 0.000 0.812 1080 A HN 0.552 nan 8.150 nan 0.000 0.446 1081 Y N 0.377 120.367 120.300 -0.516 0.000 2.314 1081 Y HA -0.085 4.470 4.550 0.009 0.000 0.293 1081 Y C 2.255 177.836 175.900 -0.532 0.000 1.129 1081 Y CA 1.406 59.152 58.100 -0.591 0.000 1.201 1081 Y CB -0.172 37.756 38.460 -0.887 0.000 0.999 1081 Y HN 0.066 nan 8.280 nan 0.000 0.541 1082 V N -0.808 118.746 119.914 -0.600 0.000 2.427 1082 V HA -0.261 3.864 4.120 0.009 0.000 0.248 1082 V C 2.616 178.224 176.094 -0.810 0.000 1.051 1082 V CA 2.034 63.765 62.300 -0.949 0.000 1.048 1082 V CB -0.952 30.137 31.823 -1.223 0.000 0.666 1082 V HN 0.511 nan 8.190 nan 0.000 0.456 1083 S N -0.033 115.380 115.700 -0.477 0.000 2.383 1083 S HA -0.239 4.236 4.470 0.009 0.000 0.227 1083 S C 2.209 176.653 174.600 -0.260 0.000 1.026 1083 S CA 1.799 59.843 58.200 -0.259 0.000 0.981 1083 S CB -0.301 62.793 63.200 -0.177 0.000 0.818 1083 S HN 0.609 nan 8.310 nan 0.000 0.472 1084 R N 0.158 120.407 120.500 -0.418 0.000 2.075 1084 R HA 0.004 4.350 4.340 0.009 0.000 0.232 1084 R C 2.301 178.403 176.300 -0.330 0.000 1.126 1084 R CA 1.611 57.453 56.100 -0.429 0.000 0.963 1084 R CB -0.713 29.190 30.300 -0.661 0.000 0.858 1084 R HN 0.384 nan 8.270 nan 0.000 0.435 1085 V N 0.320 119.956 119.914 -0.464 0.000 2.283 1085 V HA -0.149 3.977 4.120 0.009 0.000 0.243 1085 V C 1.869 178.046 176.094 0.139 0.000 1.039 1085 V CA 1.547 63.748 62.300 -0.165 0.000 1.016 1085 V CB -0.482 31.135 31.823 -0.343 0.000 0.650 1085 V HN 0.297 nan 8.190 nan 0.000 0.449 1086 F N 1.117 120.982 119.950 -0.141 0.000 2.216 1086 F HA -0.077 4.456 4.527 0.009 0.000 0.300 1086 F C 2.820 178.579 175.800 -0.068 0.000 1.085 1086 F CA 1.529 59.486 58.000 -0.072 0.000 1.326 1086 F CB -1.453 37.529 39.000 -0.030 0.000 1.027 1086 F HN 0.194 nan 8.300 nan 0.000 0.497 1087 S N 0.257 116.028 115.700 0.119 0.000 2.383 1087 S HA -0.152 4.323 4.470 0.009 0.000 0.227 1087 S C 2.161 176.786 174.600 0.041 0.000 1.026 1087 S CA 0.962 59.191 58.200 0.049 0.000 0.981 1087 S CB -0.526 62.676 63.200 0.004 0.000 0.818 1087 S HN 0.386 nan 8.310 nan 0.000 0.472 1088 L N 1.236 122.494 121.223 0.059 0.000 2.095 1088 L HA 0.105 4.451 4.340 0.009 0.000 0.204 1088 L C 2.265 179.159 176.870 0.040 0.000 1.080 1088 L CA 1.321 56.187 54.840 0.043 0.000 0.759 1088 L CB -0.499 41.580 42.059 0.034 0.000 0.914 1088 L HN 0.272 nan 8.230 nan 0.000 0.439 1089 A N -0.318 122.529 122.820 0.045 0.000 2.121 1089 A HA 0.002 4.328 4.320 0.009 0.000 0.218 1089 A C 2.340 179.875 177.584 -0.082 0.000 1.154 1089 A CA 1.138 53.171 52.037 -0.008 0.000 0.679 1089 A CB -0.835 18.157 19.000 -0.013 0.000 0.795 1089 A HN 0.561 nan 8.150 nan 0.000 0.458 1090 A N 0.482 123.260 122.820 -0.072 0.000 2.070 1090 A HA -0.140 4.186 4.320 0.009 0.000 0.220 1090 A C 1.666 179.208 177.584 -0.069 0.000 1.159 1090 A CA 1.362 53.337 52.037 -0.103 0.000 0.656 1090 A CB -0.441 18.521 19.000 -0.062 0.000 0.800 1090 A HN 0.607 nan 8.150 nan 0.000 0.453 1091 N N -0.637 118.048 118.700 -0.025 0.000 2.412 1091 N HA 0.128 4.873 4.740 0.009 0.000 0.184 1091 N C 1.151 176.651 175.510 -0.016 0.000 1.101 1091 N CA 0.610 53.656 53.050 -0.007 0.000 0.881 1091 N CB 0.260 38.769 38.487 0.037 0.000 0.969 1091 N HN 0.499 nan 8.380 nan 0.000 0.459 1092 L N -0.032 121.172 121.223 -0.032 0.000 2.526 1092 L HA 0.369 4.715 4.340 0.009 0.000 0.210 1092 L C 0.860 177.685 176.870 -0.076 0.000 1.048 1092 L CA 0.289 55.107 54.840 -0.036 0.000 0.852 1092 L CB 0.176 42.232 42.059 -0.005 0.000 1.128 1092 L HN 0.008 nan 8.230 nan 0.000 0.482 1093 I N -3.105 117.390 120.570 -0.124 0.000 3.145 1093 I HA 0.762 4.937 4.170 0.009 0.000 0.313 1093 I C -0.317 175.661 176.117 -0.231 0.000 1.122 1093 I CA -1.175 60.024 61.300 -0.168 0.000 0.987 1093 I CB 1.862 39.745 38.000 -0.195 0.000 1.236 1093 I HN -0.179 nan 8.210 nan 0.000 0.453 1094 A N 4.471 127.154 122.820 -0.228 0.000 2.444 1094 A HA 0.583 4.908 4.320 0.009 0.000 0.273 1094 A C -0.287 177.039 177.584 -0.430 0.000 1.136 1094 A CA -0.066 51.831 52.037 -0.234 0.000 0.799 1094 A CB -0.344 18.570 19.000 -0.143 0.000 1.081 1094 A HN 0.513 nan 8.150 nan 0.000 0.509 1095 I N 2.449 122.775 120.570 -0.406 0.000 2.474 1095 I HA 0.218 4.394 4.170 0.009 0.000 0.294 1095 I C -0.291 175.714 176.117 -0.186 0.000 1.005 1095 I CA -0.635 60.337 61.300 -0.548 0.000 1.113 1095 I CB 1.790 39.499 38.000 -0.485 0.000 1.289 1095 I HN 0.631 nan 8.210 nan 0.000 0.436 1096 D N 3.595 123.986 120.400 -0.015 0.000 2.343 1096 D HA 0.078 4.723 4.640 0.009 0.000 0.255 1096 D C 1.072 177.420 176.300 0.081 0.000 1.187 1096 D CA 0.449 54.492 54.000 0.072 0.000 0.875 1096 D CB 1.276 42.167 40.800 0.153 0.000 1.136 1096 D HN 0.444 nan 8.370 nan 0.000 0.469 1097 S N 2.863 118.592 115.700 0.048 0.000 2.387 1097 S HA -0.189 4.287 4.470 0.009 0.000 0.230 1097 S C 1.693 176.339 174.600 0.077 0.000 1.035 1097 S CA 1.068 59.300 58.200 0.053 0.000 1.014 1097 S CB -0.011 63.208 63.200 0.032 0.000 0.836 1097 S HN 0.572 nan 8.310 nan 0.000 0.466 1098 Q N 0.099 119.944 119.800 0.075 0.000 2.096 1098 Q HA -0.107 4.239 4.340 0.009 0.000 0.204 1098 Q C 2.268 178.331 176.000 0.106 0.000 0.982 1098 Q CA 1.486 57.335 55.803 0.077 0.000 0.850 1098 Q CB -0.343 28.432 28.738 0.062 0.000 0.901 1098 Q HN 0.461 nan 8.270 nan 0.000 0.422 1099 V N 0.908 120.912 119.914 0.148 0.000 2.270 1099 V HA -0.251 3.875 4.120 0.009 0.000 0.245 1099 V C 2.316 178.563 176.094 0.256 0.000 1.043 1099 V CA 1.438 63.868 62.300 0.216 0.000 1.014 1099 V CB -0.644 31.363 31.823 0.307 0.000 0.645 1099 V HN 0.269 nan 8.190 nan 0.000 0.447 1100 L N 0.298 121.673 121.223 0.254 0.000 1.994 1100 L HA -0.178 4.167 4.340 0.009 0.000 0.208 1100 L C 2.356 179.314 176.870 0.146 0.000 1.071 1100 L CA 2.344 57.320 54.840 0.227 0.000 0.745 1100 L CB -0.848 41.319 42.059 0.180 0.000 0.892 1100 L HN 0.416 nan 8.230 nan 0.000 0.431 1101 C N -0.101 119.268 119.300 0.114 0.000 2.448 1101 C HA 0.089 4.555 4.460 0.009 0.000 0.280 1101 C C 2.711 177.763 174.990 0.103 0.000 1.398 1101 C CA 0.169 59.240 59.018 0.090 0.000 1.774 1101 C CB -2.015 25.765 27.740 0.067 0.000 1.888 1101 C HN 0.747 nan 8.230 nan 0.000 0.519 1102 G N 0.941 109.809 108.800 0.112 0.000 2.404 1102 G HA2 -0.007 3.958 3.960 0.009 0.000 0.215 1102 G HA3 -0.007 3.958 3.960 0.009 0.000 0.215 1102 G C 1.881 176.869 174.900 0.146 0.000 1.174 1102 G CA 0.978 46.144 45.100 0.109 0.000 0.780 1102 G HN 0.582 nan 8.290 nan 0.000 0.537 1103 A N 0.125 123.039 122.820 0.157 0.000 1.902 1103 A HA 0.084 4.410 4.320 0.009 0.000 0.217 1103 A C 2.606 180.333 177.584 0.237 0.000 1.181 1103 A CA 1.774 53.928 52.037 0.196 0.000 0.623 1103 A CB -0.691 18.435 19.000 0.211 0.000 0.818 1103 A HN 0.245 nan 8.150 nan 0.000 0.443 1104 V N 0.129 120.133 119.914 0.151 0.000 2.287 1104 V HA -0.303 3.823 4.120 0.009 0.000 0.248 1104 V C 2.564 178.741 176.094 0.138 0.000 1.053 1104 V CA 2.548 64.913 62.300 0.107 0.000 1.027 1104 V CB -0.641 31.219 31.823 0.062 0.000 0.646 1104 V HN 0.697 nan 8.190 nan 0.000 0.447 1105 K N -1.162 119.325 120.400 0.146 0.000 2.032 1105 K HA -0.280 4.045 4.320 0.009 0.000 0.209 1105 K C 1.964 178.671 176.600 0.179 0.000 1.048 1105 K CA 2.245 58.613 56.287 0.136 0.000 0.927 1105 K CB -0.408 32.165 32.500 0.123 0.000 0.712 1105 K HN 0.560 nan 8.250 nan 0.000 0.441 1106 W N 1.377 122.702 121.300 0.042 0.000 2.335 1106 W HA -0.224 4.442 4.660 0.009 0.000 0.311 1106 W C 1.372 177.934 176.519 0.073 0.000 1.213 1106 W CA 1.682 59.055 57.345 0.046 0.000 1.274 1106 W CB -0.324 29.157 29.460 0.036 0.000 1.148 1106 W HN 0.052 nan 8.180 nan 0.000 0.498 1107 L N 0.119 121.450 121.223 0.179 0.000 1.989 1107 L HA -0.277 4.068 4.340 0.009 0.000 0.211 1107 L C 2.515 179.437 176.870 0.088 0.000 1.071 1107 L CA 1.838 56.683 54.840 0.008 0.000 0.749 1107 L CB -1.009 41.100 42.059 0.083 0.000 0.890 1107 L HN 0.036 nan 8.230 nan 0.000 0.431 1108 I N -0.653 119.992 120.570 0.126 0.000 2.179 1108 I HA -0.278 3.898 4.170 0.009 0.000 0.242 1108 I C 2.129 178.232 176.117 -0.024 0.000 1.088 1108 I CA 1.038 62.402 61.300 0.107 0.000 1.357 1108 I CB -0.170 37.879 38.000 0.082 0.000 1.051 1108 I HN 0.230 nan 8.210 nan 0.000 0.409 1109 L N -0.229 120.965 121.223 -0.047 0.000 2.418 1109 L HA -0.035 4.310 4.340 0.009 0.000 0.218 1109 L C 2.023 178.802 176.870 -0.150 0.000 1.125 1109 L CA 1.412 56.207 54.840 -0.076 0.000 0.835 1109 L CB -0.967 41.075 42.059 -0.027 0.000 0.953 1109 L HN 0.259 nan 8.230 nan 0.000 0.454 1110 E N -0.659 119.371 120.200 -0.283 0.000 2.332 1110 E HA 0.026 4.381 4.350 0.009 0.000 0.202 1110 E C 1.401 177.761 176.600 -0.399 0.000 0.877 1110 E CA 0.297 56.452 56.400 -0.408 0.000 0.979 1110 E CB 0.527 29.749 29.700 -0.796 0.000 0.969 1110 E HN -0.062 nan 8.360 nan 0.000 0.495 1111 K N 0.181 120.344 120.400 -0.394 0.000 2.358 1111 K HA 0.218 4.543 4.320 0.009 0.000 0.200 1111 K C -0.182 176.334 176.600 -0.140 0.000 1.030 1111 K CA -0.012 56.140 56.287 -0.225 0.000 1.097 1111 K CB 0.851 33.218 32.500 -0.221 0.000 0.862 1111 K HN 0.096 nan 8.250 nan 0.000 0.534 1112 Q N 1.246 120.867 119.800 -0.299 0.000 2.271 1112 Q HA 0.229 4.575 4.340 0.009 0.000 0.258 1112 Q C -0.859 174.899 176.000 -0.404 0.000 0.936 1112 Q CA -0.329 55.088 55.803 -0.643 0.000 0.909 1112 Q CB 1.101 29.312 28.738 -0.879 0.000 1.253 1112 Q HN -0.089 nan 8.270 nan 0.000 0.440 1113 K N 3.710 123.872 120.400 -0.397 0.000 2.090 1113 K HA 0.222 4.548 4.320 0.009 0.000 0.250 1113 K C -1.843 174.608 176.600 -0.249 0.000 1.004 1113 K CA -1.820 54.308 56.287 -0.265 0.000 0.919 1113 K CB 0.721 33.082 32.500 -0.231 0.000 1.045 1113 K HN 0.405 nan 8.250 nan 0.000 0.471 1114 P HA -0.197 nan 4.420 nan 0.000 0.220 1114 P C -0.050 177.175 177.300 -0.125 0.000 1.144 1114 P CA 1.298 64.320 63.100 -0.131 0.000 0.800 1114 P CB 0.062 31.709 31.700 -0.088 0.000 0.772 1115 D N -2.560 117.754 120.400 -0.143 0.000 2.340 1115 D HA 0.130 4.776 4.640 0.009 0.000 0.220 1115 D C 1.460 177.670 176.300 -0.151 0.000 1.039 1115 D CA 0.561 54.502 54.000 -0.098 0.000 0.866 1115 D CB -0.807 39.965 40.800 -0.047 0.000 0.913 1115 D HN 0.226 nan 8.370 nan 0.000 0.523 1116 G N -0.595 108.045 108.800 -0.267 0.000 2.194 1116 G HA2 -0.261 3.705 3.960 0.009 0.000 0.236 1116 G HA3 -0.261 3.705 3.960 0.009 0.000 0.236 1116 G C 0.229 174.808 174.900 -0.536 0.000 0.987 1116 G CA 0.087 44.995 45.100 -0.320 0.000 0.635 1116 G HN 0.383 nan 8.290 nan 0.000 0.520 1117 V N 1.080 120.578 119.914 -0.694 0.000 2.811 1117 V HA 0.579 4.704 4.120 0.009 0.000 0.302 1117 V C 0.528 176.294 176.094 -0.546 0.000 1.063 1117 V CA 0.005 61.866 62.300 -0.732 0.000 1.088 1117 V CB 0.938 32.282 31.823 -0.799 0.000 0.982 1117 V HN 0.198 nan 8.190 nan 0.000 0.485 1118 F N 2.603 122.437 119.950 -0.194 0.000 2.443 1118 F HA 0.510 5.042 4.527 0.009 0.000 0.335 1118 F C 0.436 176.196 175.800 -0.066 0.000 1.104 1118 F CA -0.403 57.528 58.000 -0.115 0.000 1.013 1118 F CB 1.635 40.593 39.000 -0.070 0.000 1.136 1118 F HN 0.572 nan 8.300 nan 0.000 0.470 1119 Q N 1.409 121.282 119.800 0.123 0.000 2.345 1119 Q HA 0.528 4.873 4.340 0.009 0.000 0.268 1119 Q C -1.413 174.676 176.000 0.149 0.000 1.054 1119 Q CA -1.136 54.728 55.803 0.102 0.000 0.835 1119 Q CB 2.548 31.303 28.738 0.029 0.000 1.339 1119 Q HN 0.524 nan 8.270 nan 0.000 0.447 1120 E N 1.566 121.876 120.200 0.183 0.000 2.092 1120 E HA 0.157 4.513 4.350 0.009 0.000 0.271 1120 E C -0.850 175.850 176.600 0.167 0.000 0.919 1120 E CA -0.280 56.252 56.400 0.221 0.000 0.760 1120 E CB 0.973 30.859 29.700 0.309 0.000 1.106 1120 E HN 0.611 nan 8.360 nan 0.000 0.408 1121 D N 2.963 123.464 120.400 0.169 0.000 2.389 1121 D HA 0.163 4.809 4.640 0.009 0.000 0.206 1121 D C 0.131 176.517 176.300 0.144 0.000 1.055 1121 D CA 0.396 54.478 54.000 0.137 0.000 0.856 1121 D CB 0.876 41.754 40.800 0.130 0.000 0.957 1121 D HN 0.458 nan 8.370 nan 0.000 0.509 1122 G N 2.049 110.955 108.800 0.178 0.000 4.040 1122 G HA2 0.394 4.360 3.960 0.009 0.000 0.328 1122 G HA3 0.394 4.360 3.960 0.009 0.000 0.328 1122 G C -2.903 172.087 174.900 0.149 0.000 1.503 1122 G CA -1.066 44.127 45.100 0.155 0.000 0.909 1122 G HN -0.196 nan 8.290 nan 0.000 0.495 1123 P HA 0.097 nan 4.420 nan 0.000 0.263 1123 P C 0.913 178.244 177.300 0.052 0.000 1.175 1123 P CA -0.057 63.086 63.100 0.070 0.000 0.761 1123 P CB 0.938 32.642 31.700 0.005 0.000 0.794 1124 V N 1.940 121.873 119.914 0.032 0.000 2.963 1124 V HA 0.082 4.207 4.120 0.009 0.000 0.306 1124 V C 1.450 177.522 176.094 -0.037 0.000 1.077 1124 V CA 0.124 62.432 62.300 0.013 0.000 1.124 1124 V CB -0.093 31.719 31.823 -0.018 0.000 0.987 1124 V HN 0.448 nan 8.190 nan 0.000 0.487 1125 I N 1.021 121.579 120.570 -0.020 0.000 2.286 1125 I HA -0.049 4.126 4.170 0.009 0.000 0.245 1125 I C 1.337 177.358 176.117 -0.160 0.000 1.104 1125 I CA 0.871 62.130 61.300 -0.069 0.000 1.397 1125 I CB -0.304 37.668 38.000 -0.047 0.000 1.072 1125 I HN 0.716 nan 8.210 nan 0.000 0.417 1126 H N 3.192 122.201 119.070 -0.101 0.000 3.092 1126 H HA 0.101 4.662 4.556 0.009 0.000 0.263 1126 H C 0.738 175.935 175.328 -0.218 0.000 1.611 1126 H CA -0.022 55.950 56.048 -0.127 0.000 1.457 1126 H CB 0.510 30.197 29.762 -0.126 0.000 1.731 1126 H HN 0.350 nan 8.280 nan 0.000 0.532 1127 Q N 1.264 120.968 119.800 -0.160 0.000 2.437 1127 Q HA -0.114 4.232 4.340 0.009 0.000 0.210 1127 Q C 1.816 177.667 176.000 -0.249 0.000 0.972 1127 Q CA 0.641 56.302 55.803 -0.236 0.000 0.903 1127 Q CB 0.298 28.919 28.738 -0.195 0.000 0.967 1127 Q HN 0.729 nan 8.270 nan 0.000 0.486 1128 E N 0.373 120.433 120.200 -0.234 0.000 2.427 1128 E HA -0.142 4.214 4.350 0.009 0.000 0.196 1128 E C 1.631 178.058 176.600 -0.288 0.000 1.028 1128 E CA 0.505 56.711 56.400 -0.322 0.000 0.864 1128 E CB -0.255 28.974 29.700 -0.785 0.000 0.813 1128 E HN 0.498 nan 8.360 nan 0.000 0.514 1129 M N 0.147 119.577 119.600 -0.283 0.000 2.502 1129 M HA 0.241 4.727 4.480 0.009 0.000 0.243 1129 M C 1.816 177.861 176.300 -0.425 0.000 1.130 1129 M CA 0.426 55.568 55.300 -0.263 0.000 1.055 1129 M CB -0.255 32.228 32.600 -0.194 0.000 1.457 1129 M HN 0.089 nan 8.290 nan 0.000 0.488 1130 I N -1.962 118.222 120.570 -0.644 0.000 3.875 1130 I HA 0.522 4.698 4.170 0.009 0.000 0.329 1130 I C 0.922 176.817 176.117 -0.370 0.000 1.295 1130 I CA 0.184 60.929 61.300 -0.924 0.000 1.129 1130 I CB -0.808 36.390 38.000 -1.337 0.000 1.008 1130 I HN 0.451 nan 8.210 nan 0.000 0.413 1131 G N 1.896 110.577 108.800 -0.199 0.000 2.566 1131 G HA2 -0.362 3.603 3.960 0.009 0.000 0.280 1131 G HA3 -0.362 3.603 3.960 0.009 0.000 0.280 1131 G C 0.830 175.320 174.900 -0.683 0.000 1.225 1131 G CA 0.176 45.196 45.100 -0.132 0.000 0.966 1131 G HN 0.561 nan 8.290 nan 0.000 0.560 1132 G N -0.792 107.282 108.800 -1.209 0.000 2.479 1132 G HA2 0.036 4.001 3.960 0.009 0.000 0.220 1132 G HA3 0.036 4.001 3.960 0.009 0.000 0.220 1132 G C 1.595 175.695 174.900 -1.333 0.000 1.115 1132 G CA 1.622 45.298 45.100 -2.374 0.000 0.757 1132 G HN 0.972 nan 8.290 nan 0.000 0.560 1133 F N 1.456 120.925 119.950 -0.800 0.000 2.373 1133 F HA 0.018 4.550 4.527 0.009 0.000 0.300 1133 F C 2.378 177.932 175.800 -0.411 0.000 1.080 1133 F CA 0.831 58.579 58.000 -0.420 0.000 1.417 1133 F CB -0.147 38.644 39.000 -0.348 0.000 1.070 1133 F HN 0.127 nan 8.300 nan 0.000 0.546 1134 R N 0.620 120.793 120.500 -0.546 0.000 2.096 1134 R HA -0.187 4.158 4.340 0.009 0.000 0.235 1134 R C 0.660 176.758 176.300 -0.337 0.000 1.127 1134 R CA 0.976 56.807 56.100 -0.447 0.000 0.968 1134 R CB -0.574 29.599 30.300 -0.212 0.000 0.861 1134 R HN 0.180 nan 8.270 nan 0.000 0.440 1135 N N 0.917 119.451 118.700 -0.277 0.000 2.416 1135 N HA -0.057 4.688 4.740 0.009 0.000 0.265 1135 N C 0.352 175.757 175.510 -0.175 0.000 1.195 1135 N CA 0.512 53.480 53.050 -0.137 0.000 0.943 1135 N CB 1.487 39.950 38.487 -0.040 0.000 1.115 1135 N HN 0.173 nan 8.380 nan 0.000 0.481 1136 T N 0.718 115.177 114.554 -0.158 0.000 3.025 1136 T HA -0.124 4.232 4.350 0.009 0.000 0.270 1136 T C 0.892 175.572 174.700 -0.033 0.000 1.126 1136 T CA 0.586 62.604 62.100 -0.137 0.000 1.105 1136 T CB 0.020 68.815 68.868 -0.122 0.000 0.884 1136 T HN 0.456 nan 8.240 nan 0.000 0.522 1137 K N 1.925 122.321 120.400 -0.007 0.000 2.436 1137 K HA -0.031 4.294 4.320 0.009 0.000 0.282 1137 K C -0.138 176.508 176.600 0.078 0.000 1.044 1137 K CA 0.377 56.684 56.287 0.035 0.000 1.028 1137 K CB -0.080 32.443 32.500 0.038 0.000 0.919 1137 K HN 0.412 nan 8.250 nan 0.000 0.474 1138 E N 1.454 121.708 120.200 0.091 0.000 2.476 1138 E HA -0.288 4.067 4.350 0.009 0.000 0.251 1138 E C 0.446 177.159 176.600 0.188 0.000 1.130 1138 E CA 0.450 56.927 56.400 0.127 0.000 0.736 1138 E CB -1.230 28.541 29.700 0.119 0.000 1.298 1138 E HN 0.773 nan 8.360 nan 0.000 0.400 1139 A N -0.039 122.896 122.820 0.191 0.000 2.067 1139 A HA -0.198 4.128 4.320 0.009 0.000 0.219 1139 A C 1.677 179.475 177.584 0.357 0.000 1.158 1139 A CA 1.717 53.946 52.037 0.319 0.000 0.661 1139 A CB 0.006 19.140 19.000 0.224 0.000 0.801 1139 A HN 0.253 nan 8.150 nan 0.000 0.452 1140 D N -0.791 119.769 120.400 0.268 0.000 2.117 1140 D HA -0.116 4.530 4.640 0.009 0.000 0.197 1140 D C 1.988 178.483 176.300 0.325 0.000 0.987 1140 D CA 1.488 55.650 54.000 0.270 0.000 0.829 1140 D CB -0.216 40.749 40.800 0.274 0.000 0.961 1140 D HN 0.237 nan 8.370 nan 0.000 0.460 1141 V N -0.489 119.612 119.914 0.313 0.000 2.591 1141 V HA -0.133 3.993 4.120 0.009 0.000 0.249 1141 V C 2.032 178.250 176.094 0.207 0.000 1.053 1141 V CA 1.762 64.226 62.300 0.273 0.000 1.068 1141 V CB -0.152 31.769 31.823 0.163 0.000 0.689 1141 V HN 0.046 nan 8.190 nan 0.000 0.462 1142 S N 0.271 116.112 115.700 0.235 0.000 2.348 1142 S HA -0.141 4.334 4.470 0.009 0.000 0.221 1142 S C 1.753 176.398 174.600 0.075 0.000 1.033 1142 S CA 2.032 60.372 58.200 0.234 0.000 1.010 1142 S CB -0.473 62.998 63.200 0.451 0.000 0.891 1142 S HN 0.577 nan 8.310 nan 0.000 0.442 1143 L N 1.598 122.814 121.223 -0.012 0.000 2.046 1143 L HA -0.074 4.271 4.340 0.009 0.000 0.208 1143 L C 2.283 179.188 176.870 0.057 0.000 1.077 1143 L CA 1.890 56.628 54.840 -0.169 0.000 0.747 1143 L CB -1.320 40.676 42.059 -0.105 0.000 0.896 1143 L HN 0.232 nan 8.230 nan 0.000 0.432 1144 T N -0.186 114.468 114.554 0.168 0.000 2.746 1144 T HA -0.163 4.192 4.350 0.009 0.000 0.267 1144 T C 1.878 176.663 174.700 0.142 0.000 1.039 1144 T CA 1.366 63.622 62.100 0.260 0.000 1.142 1144 T CB -0.490 68.555 68.868 0.296 0.000 0.866 1144 T HN 0.529 nan 8.240 nan 0.000 0.444 1145 A N 0.874 123.744 122.820 0.083 0.000 1.898 1145 A HA 0.033 4.359 4.320 0.009 0.000 0.216 1145 A C 2.013 179.552 177.584 -0.074 0.000 1.181 1145 A CA 1.177 53.200 52.037 -0.023 0.000 0.620 1145 A CB -0.949 18.012 19.000 -0.064 0.000 0.819 1145 A HN 0.485 nan 8.150 nan 0.000 0.442 1146 F N 0.740 120.581 119.950 -0.182 0.000 2.095 1146 F HA -0.172 4.360 4.527 0.009 0.000 0.298 1146 F C 2.204 177.852 175.800 -0.254 0.000 1.104 1146 F CA 2.110 59.994 58.000 -0.194 0.000 1.232 1146 F CB -0.247 38.651 39.000 -0.169 0.000 0.987 1146 F HN 0.031 nan 8.300 nan 0.000 0.475 1147 V N 0.472 120.264 119.914 -0.203 0.000 2.358 1147 V HA -0.249 3.877 4.120 0.009 0.000 0.246 1147 V C 2.332 178.139 176.094 -0.477 0.000 1.047 1147 V CA 1.564 63.563 62.300 -0.502 0.000 1.035 1147 V CB -0.810 30.459 31.823 -0.922 0.000 0.658 1147 V HN 0.456 nan 8.190 nan 0.000 0.452 1148 L N 0.380 121.433 121.223 -0.284 0.000 2.042 1148 L HA -0.161 4.184 4.340 0.009 0.000 0.210 1148 L C 2.163 178.903 176.870 -0.217 0.000 1.076 1148 L CA 1.945 56.689 54.840 -0.160 0.000 0.749 1148 L CB -0.805 41.220 42.059 -0.057 0.000 0.893 1148 L HN 0.256 nan 8.230 nan 0.000 0.432 1149 I N -0.206 120.208 120.570 -0.260 0.000 2.226 1149 I HA -0.280 3.895 4.170 0.009 0.000 0.245 1149 I C 2.602 178.564 176.117 -0.258 0.000 1.100 1149 I CA 1.238 62.393 61.300 -0.242 0.000 1.374 1149 I CB -0.656 37.245 38.000 -0.165 0.000 1.057 1149 I HN 0.368 nan 8.210 nan 0.000 0.413 1150 A N 0.829 123.405 122.820 -0.408 0.000 1.898 1150 A HA -0.127 4.199 4.320 0.009 0.000 0.216 1150 A C 2.295 179.725 177.584 -0.257 0.000 1.181 1150 A CA 1.304 53.099 52.037 -0.404 0.000 0.620 1150 A CB -0.776 17.874 19.000 -0.584 0.000 0.819 1150 A HN 0.377 nan 8.150 nan 0.000 0.442 1151 L N -1.050 120.028 121.223 -0.242 0.000 2.093 1151 L HA -0.197 4.149 4.340 0.009 0.000 0.208 1151 L C 2.918 179.723 176.870 -0.108 0.000 1.085 1151 L CA 1.140 55.890 54.840 -0.150 0.000 0.755 1151 L CB -0.541 41.443 42.059 -0.125 0.000 0.904 1151 L HN 0.395 nan 8.230 nan 0.000 0.435 1152 Q N 0.478 120.204 119.800 -0.125 0.000 2.050 1152 Q HA -0.246 4.100 4.340 0.009 0.000 0.202 1152 Q C 2.055 178.010 176.000 -0.074 0.000 0.980 1152 Q CA 1.735 57.476 55.803 -0.102 0.000 0.840 1152 Q CB -0.111 28.543 28.738 -0.140 0.000 0.898 1152 Q HN 0.522 nan 8.270 nan 0.000 0.424 1153 E N -0.409 119.744 120.200 -0.078 0.000 2.265 1153 E HA -0.107 4.248 4.350 0.009 0.000 0.196 1153 E C 1.309 177.887 176.600 -0.036 0.000 0.996 1153 E CA 0.791 57.165 56.400 -0.042 0.000 0.832 1153 E CB 0.058 29.733 29.700 -0.041 0.000 0.756 1153 E HN 0.310 nan 8.360 nan 0.000 0.491 1154 A N 0.167 122.956 122.820 -0.052 0.000 2.275 1154 A HA 0.077 4.403 4.320 0.009 0.000 0.212 1154 A C 1.661 179.235 177.584 -0.016 0.000 1.201 1154 A CA -0.072 51.948 52.037 -0.029 0.000 0.843 1154 A CB 0.067 19.046 19.000 -0.036 0.000 0.873 1154 A HN 0.035 nan 8.150 nan 0.000 0.492 1155 R N 0.289 120.776 120.500 -0.022 0.000 2.083 1155 R HA -0.144 4.201 4.340 0.009 0.000 0.237 1155 R C 1.240 177.536 176.300 -0.006 0.000 1.137 1155 R CA 1.619 57.710 56.100 -0.015 0.000 0.951 1155 R CB -0.292 29.994 30.300 -0.023 0.000 0.851 1155 R HN 0.406 nan 8.270 nan 0.000 0.434 1156 D N 0.333 120.730 120.400 -0.004 0.000 2.149 1156 D HA -0.198 4.448 4.640 0.009 0.000 0.194 1156 D C 1.763 178.064 176.300 0.001 0.000 1.001 1156 D CA 1.453 55.453 54.000 -0.000 0.000 0.849 1156 D CB -0.032 40.770 40.800 0.004 0.000 0.939 1156 D HN 0.306 nan 8.370 nan 0.000 0.449 1157 I N -0.647 119.925 120.570 0.004 0.000 2.927 1157 I HA -0.082 4.093 4.170 0.009 0.000 0.268 1157 I C 1.866 177.990 176.117 0.013 0.000 1.153 1157 I CA 0.278 61.583 61.300 0.007 0.000 1.459 1157 I CB 0.421 38.428 38.000 0.010 0.000 1.149 1157 I HN 0.013 nan 8.210 nan 0.000 0.443 1158 C N -0.017 119.291 119.300 0.014 0.000 2.674 1158 C HA 0.046 4.512 4.460 0.009 0.000 0.276 1158 C C 2.496 177.494 174.990 0.014 0.000 1.300 1158 C CA -0.249 58.781 59.018 0.019 0.000 1.732 1158 C CB -0.518 27.238 27.740 0.026 0.000 2.076 1158 C HN 0.466 nan 8.230 nan 0.000 0.548 1159 E N 1.622 121.826 120.200 0.007 0.000 2.130 1159 E HA -0.177 4.179 4.350 0.009 0.000 0.196 1159 E C 2.247 178.851 176.600 0.006 0.000 0.998 1159 E CA 1.541 57.943 56.400 0.004 0.000 0.806 1159 E CB -0.262 29.436 29.700 -0.002 0.000 0.738 1159 E HN 0.688 nan 8.360 nan 0.000 0.459 1160 G N 0.132 108.936 108.800 0.006 0.000 2.422 1160 G HA2 -0.255 3.711 3.960 0.009 0.000 0.218 1160 G HA3 -0.255 3.711 3.960 0.009 0.000 0.218 1160 G C 1.343 176.249 174.900 0.010 0.000 1.140 1160 G CA 0.530 45.634 45.100 0.007 0.000 0.775 1160 G HN 0.288 nan 8.290 nan 0.000 0.545 1161 Q N -0.704 119.105 119.800 0.015 0.000 2.302 1161 Q HA 0.146 4.492 4.340 0.009 0.000 0.202 1161 Q C 0.057 176.070 176.000 0.022 0.000 0.936 1161 Q CA 0.387 56.202 55.803 0.020 0.000 0.886 1161 Q CB 0.892 29.646 28.738 0.026 0.000 0.986 1161 Q HN 0.326 nan 8.270 nan 0.000 0.487 1162 V N 1.804 121.731 119.914 0.022 0.000 2.315 1162 V HA 0.137 4.262 4.120 0.009 0.000 0.265 1162 V C 0.225 176.328 176.094 0.016 0.000 1.019 1162 V CA -0.357 61.957 62.300 0.023 0.000 0.824 1162 V CB 0.699 32.541 31.823 0.032 0.000 1.072 1162 V HN 0.270 nan 8.190 nan 0.000 0.448 1163 N N 1.704 120.411 118.700 0.011 0.000 2.573 1163 N HA -0.132 4.613 4.740 0.009 0.000 0.187 1163 N C 1.896 177.408 175.510 0.004 0.000 1.107 1163 N CA 1.061 54.114 53.050 0.006 0.000 0.918 1163 N CB 0.264 38.753 38.487 0.004 0.000 0.966 1163 N HN 0.731 nan 8.380 nan 0.000 0.448 1164 S N 0.059 115.763 115.700 0.007 0.000 2.558 1164 S HA 0.022 4.497 4.470 0.009 0.000 0.217 1164 S C 1.746 176.351 174.600 0.008 0.000 0.975 1164 S CA -0.156 58.047 58.200 0.004 0.000 0.912 1164 S CB -0.004 63.199 63.200 0.005 0.000 0.776 1164 S HN 0.128 nan 8.310 nan 0.000 0.526 1165 L N 3.054 124.284 121.223 0.012 0.000 1.989 1165 L HA 0.109 4.454 4.340 0.009 0.000 0.211 1165 L C -1.070 175.804 176.870 0.007 0.000 1.071 1165 L CA 1.894 56.744 54.840 0.015 0.000 0.749 1165 L CB -1.554 40.511 42.059 0.010 0.000 0.890 1165 L HN 0.168 nan 8.230 nan 0.000 0.431 1166 P HA -0.103 nan 4.420 nan 0.000 0.215 1166 P C 1.624 178.917 177.300 -0.012 0.000 1.153 1166 P CA 1.785 64.878 63.100 -0.011 0.000 0.853 1166 P CB -0.382 31.310 31.700 -0.013 0.000 0.788 1167 G N -0.539 108.255 108.800 -0.011 0.000 2.402 1167 G HA2 -0.260 3.706 3.960 0.009 0.000 0.216 1167 G HA3 -0.260 3.706 3.960 0.009 0.000 0.216 1167 G C 1.854 176.742 174.900 -0.019 0.000 1.162 1167 G CA 1.120 46.210 45.100 -0.017 0.000 0.777 1167 G HN 0.359 nan 8.290 nan 0.000 0.539 1168 S N 0.334 116.030 115.700 -0.007 0.000 2.370 1168 S HA -0.083 4.392 4.470 0.009 0.000 0.226 1168 S C 2.419 177.040 174.600 0.035 0.000 1.033 1168 S CA 1.236 59.438 58.200 0.002 0.000 1.011 1168 S CB -0.304 62.932 63.200 0.061 0.000 0.852 1168 S HN 0.356 nan 8.310 nan 0.000 0.457 1169 I N 3.023 123.617 120.570 0.039 0.000 2.226 1169 I HA -0.202 3.973 4.170 0.009 0.000 0.245 1169 I C 2.721 178.836 176.117 -0.002 0.000 1.100 1169 I CA 1.541 62.859 61.300 0.029 0.000 1.374 1169 I CB -0.646 37.349 38.000 -0.010 0.000 1.057 1169 I HN 0.582 nan 8.210 nan 0.000 0.413 1170 N N 1.212 119.901 118.700 -0.018 0.000 2.166 1170 N HA -0.236 4.510 4.740 0.009 0.000 0.186 1170 N C 1.798 177.292 175.510 -0.026 0.000 1.019 1170 N CA 1.370 54.403 53.050 -0.029 0.000 0.856 1170 N CB -0.092 38.378 38.487 -0.029 0.000 0.993 1170 N HN 0.144 nan 8.380 nan 0.000 0.426 1171 K N 1.077 121.459 120.400 -0.029 0.000 2.097 1171 K HA 0.120 4.446 4.320 0.009 0.000 0.205 1171 K C 2.106 178.695 176.600 -0.019 0.000 1.050 1171 K CA 1.092 57.356 56.287 -0.038 0.000 0.938 1171 K CB -0.853 31.600 32.500 -0.078 0.000 0.718 1171 K HN 0.351 nan 8.250 nan 0.000 0.442 1172 A N 0.459 123.274 122.820 -0.009 0.000 1.877 1172 A HA -0.093 4.232 4.320 0.009 0.000 0.216 1172 A C 2.428 180.056 177.584 0.075 0.000 1.186 1172 A CA 2.186 54.256 52.037 0.055 0.000 0.620 1172 A CB -1.179 17.923 19.000 0.170 0.000 0.822 1172 A HN 0.370 nan 8.150 nan 0.000 0.443 1173 G N -0.531 108.273 108.800 0.007 0.000 2.442 1173 G HA2 -0.232 3.733 3.960 0.009 0.000 0.219 1173 G HA3 -0.232 3.733 3.960 0.009 0.000 0.219 1173 G C 1.425 176.285 174.900 -0.067 0.000 1.141 1173 G CA 1.057 46.124 45.100 -0.055 0.000 0.763 1173 G HN 0.680 nan 8.290 nan 0.000 0.554 1174 E N -0.761 119.422 120.200 -0.027 0.000 2.072 1174 E HA -0.132 4.223 4.350 0.009 0.000 0.191 1174 E C 2.080 178.681 176.600 0.002 0.000 0.985 1174 E CA 0.832 57.216 56.400 -0.028 0.000 0.801 1174 E CB -0.254 29.444 29.700 -0.003 0.000 0.750 1174 E HN 0.558 nan 8.360 nan 0.000 0.452 1175 Y N 1.766 122.028 120.300 -0.063 0.000 2.128 1175 Y HA -0.232 4.324 4.550 0.009 0.000 0.284 1175 Y C 1.926 177.804 175.900 -0.037 0.000 1.154 1175 Y CA 1.452 59.526 58.100 -0.043 0.000 1.149 1175 Y CB -0.240 38.196 38.460 -0.040 0.000 0.976 1175 Y HN -0.058 nan 8.280 nan 0.000 0.505 1176 L N -0.079 121.119 121.223 -0.041 0.000 2.046 1176 L HA -0.226 4.120 4.340 0.009 0.000 0.208 1176 L C 2.541 179.285 176.870 -0.210 0.000 1.077 1176 L CA 1.934 56.699 54.840 -0.125 0.000 0.747 1176 L CB -0.690 41.324 42.059 -0.074 0.000 0.896 1176 L HN 0.276 nan 8.230 nan 0.000 0.432 1177 E N 0.275 120.308 120.200 -0.278 0.000 2.058 1177 E HA -0.243 4.112 4.350 0.009 0.000 0.194 1177 E C 2.217 178.688 176.600 -0.216 0.000 0.997 1177 E CA 1.228 57.365 56.400 -0.438 0.000 0.801 1177 E CB -0.041 29.443 29.700 -0.359 0.000 0.746 1177 E HN 0.469 nan 8.360 nan 0.000 0.450 1178 A N 0.215 122.946 122.820 -0.148 0.000 2.070 1178 A HA -0.123 4.202 4.320 0.009 0.000 0.220 1178 A C 1.986 179.505 177.584 -0.109 0.000 1.159 1178 A CA 1.718 53.700 52.037 -0.091 0.000 0.656 1178 A CB -0.070 18.871 19.000 -0.098 0.000 0.800 1178 A HN 0.307 nan 8.150 nan 0.000 0.453 1179 S N -2.826 112.765 115.700 -0.182 0.000 2.603 1179 S HA 0.167 4.642 4.470 0.009 0.000 0.232 1179 S C 1.260 175.849 174.600 -0.018 0.000 1.016 1179 S CA -0.054 58.060 58.200 -0.144 0.000 0.976 1179 S CB -0.491 62.525 63.200 -0.307 0.000 0.921 1179 S HN 0.456 nan 8.310 nan 0.000 0.516 1180 Y N 2.977 123.209 120.300 -0.113 0.000 2.070 1180 Y HA -0.086 4.469 4.550 0.009 0.000 0.280 1180 Y C 1.918 177.861 175.900 0.072 0.000 1.148 1180 Y CA 1.349 59.428 58.100 -0.036 0.000 1.125 1180 Y CB -0.504 37.888 38.460 -0.112 0.000 0.975 1180 Y HN 0.172 nan 8.280 nan 0.000 0.492 1181 L N 0.410 121.744 121.223 0.185 0.000 2.081 1181 L HA -0.276 4.069 4.340 0.009 0.000 0.212 1181 L C 1.669 178.537 176.870 -0.004 0.000 1.080 1181 L CA 1.859 56.757 54.840 0.097 0.000 0.754 1181 L CB -1.564 40.591 42.059 0.159 0.000 0.893 1181 L HN 0.350 nan 8.230 nan 0.000 0.433 1182 N N -1.230 117.467 118.700 -0.004 0.000 2.515 1182 N HA 0.028 4.773 4.740 0.009 0.000 0.185 1182 N C 0.258 175.746 175.510 -0.037 0.000 1.109 1182 N CA -0.267 52.773 53.050 -0.016 0.000 0.903 1182 N CB 0.096 38.579 38.487 -0.007 0.000 0.969 1182 N HN 0.228 nan 8.380 nan 0.000 0.450 1183 L N 1.068 122.244 121.223 -0.078 0.000 2.485 1183 L HA -0.011 4.334 4.340 0.009 0.000 0.275 1183 L C 1.314 178.156 176.870 -0.047 0.000 1.207 1183 L CA 0.072 54.870 54.840 -0.069 0.000 0.855 1183 L CB 0.655 42.635 42.059 -0.132 0.000 1.114 1183 L HN 0.190 nan 8.230 nan 0.000 0.485 1184 Q N 1.652 121.448 119.800 -0.007 0.000 2.402 1184 Q HA 0.176 4.521 4.340 0.009 0.000 0.231 1184 Q C 0.295 176.313 176.000 0.030 0.000 0.888 1184 Q CA 0.443 56.249 55.803 0.005 0.000 0.938 1184 Q CB 0.518 29.265 28.738 0.014 0.000 1.086 1184 Q HN 0.517 nan 8.270 nan 0.000 0.543 1185 R N 1.799 122.336 120.500 0.061 0.000 2.298 1185 R HA 0.104 4.450 4.340 0.009 0.000 0.310 1185 R C -1.688 174.701 176.300 0.148 0.000 1.068 1185 R CA -1.463 54.707 56.100 0.117 0.000 0.957 1185 R CB 0.657 31.057 30.300 0.167 0.000 1.003 1185 R HN -0.074 nan 8.270 nan 0.000 0.454 1186 P HA -0.182 nan 4.420 nan 0.000 0.218 1186 P C 0.720 178.219 177.300 0.331 0.000 1.149 1186 P CA 1.006 64.247 63.100 0.234 0.000 0.817 1186 P CB 0.008 31.808 31.700 0.167 0.000 0.785 1187 Y N 0.301 120.720 120.300 0.199 0.000 2.145 1187 Y HA -0.186 4.370 4.550 0.009 0.000 0.286 1187 Y C 2.152 178.143 175.900 0.152 0.000 1.145 1187 Y CA 2.017 60.231 58.100 0.190 0.000 1.148 1187 Y CB -1.080 37.466 38.460 0.144 0.000 0.981 1187 Y HN -0.144 nan 8.280 nan 0.000 0.507 1188 T N -0.317 114.348 114.554 0.186 0.000 2.821 1188 T HA -0.137 4.219 4.350 0.009 0.000 0.267 1188 T C 1.992 176.723 174.700 0.053 0.000 1.046 1188 T CA 1.459 63.608 62.100 0.082 0.000 1.139 1188 T CB -0.536 68.432 68.868 0.167 0.000 0.871 1188 T HN 0.214 nan 8.240 nan 0.000 0.454 1189 V N 1.406 121.381 119.914 0.103 0.000 2.515 1189 V HA -0.116 4.009 4.120 0.009 0.000 0.250 1189 V C 2.710 178.994 176.094 0.316 0.000 1.058 1189 V CA 1.572 63.968 62.300 0.160 0.000 1.064 1189 V CB -0.967 30.948 31.823 0.154 0.000 0.675 1189 V HN 0.503 nan 8.190 nan 0.000 0.461 1190 A N -0.182 122.712 122.820 0.123 0.000 1.854 1190 A HA -0.136 4.189 4.320 0.009 0.000 0.214 1190 A C 2.223 179.761 177.584 -0.078 0.000 1.192 1190 A CA 1.806 53.807 52.037 -0.060 0.000 0.611 1190 A CB -0.502 18.374 19.000 -0.206 0.000 0.832 1190 A HN 0.449 nan 8.150 nan 0.000 0.442 1191 I N -0.482 119.909 120.570 -0.298 0.000 2.226 1191 I HA -0.217 3.958 4.170 0.009 0.000 0.245 1191 I C 2.587 178.547 176.117 -0.261 0.000 1.100 1191 I CA 1.373 62.355 61.300 -0.530 0.000 1.374 1191 I CB -0.097 37.434 38.000 -0.783 0.000 1.057 1191 I HN 0.319 nan 8.210 nan 0.000 0.413 1192 A N 0.310 123.081 122.820 -0.081 0.000 2.014 1192 A HA -0.034 4.292 4.320 0.009 0.000 0.218 1192 A C 2.286 179.812 177.584 -0.097 0.000 1.163 1192 A CA 1.329 53.358 52.037 -0.014 0.000 0.652 1192 A CB -1.309 17.800 19.000 0.182 0.000 0.808 1192 A HN 0.529 nan 8.150 nan 0.000 0.449 1193 G N -1.271 107.542 108.800 0.021 0.000 2.421 1193 G HA2 -0.277 3.689 3.960 0.009 0.000 0.216 1193 G HA3 -0.277 3.689 3.960 0.009 0.000 0.216 1193 G C 1.542 176.225 174.900 -0.361 0.000 1.171 1193 G CA 1.260 46.212 45.100 -0.246 0.000 0.775 1193 G HN 0.519 nan 8.290 nan 0.000 0.543 1194 Y N 2.230 122.336 120.300 -0.324 0.000 2.181 1194 Y HA -0.017 4.539 4.550 0.010 0.000 0.288 1194 Y C 2.887 178.654 175.900 -0.222 0.000 1.146 1194 Y CA 1.041 58.994 58.100 -0.244 0.000 1.164 1194 Y CB -0.701 37.708 38.460 -0.085 0.000 0.982 1194 Y HN 0.250 nan 8.280 nan 0.000 0.515 1195 A N -0.290 122.311 122.820 -0.365 0.000 1.933 1195 A HA -0.156 4.170 4.320 0.009 0.000 0.218 1195 A C 2.126 179.492 177.584 -0.364 0.000 1.175 1195 A CA 1.748 53.545 52.037 -0.400 0.000 0.628 1195 A CB -1.027 17.817 19.000 -0.259 0.000 0.814 1195 A HN 0.434 nan 8.150 nan 0.000 0.444 1196 L N -0.630 120.371 121.223 -0.370 0.000 2.141 1196 L HA -0.026 4.320 4.340 0.009 0.000 0.209 1196 L C 2.888 179.564 176.870 -0.323 0.000 1.094 1196 L CA 1.655 56.268 54.840 -0.379 0.000 0.763 1196 L CB -1.163 40.572 42.059 -0.540 0.000 0.908 1196 L HN 0.405 nan 8.230 nan 0.000 0.437 1197 A N -0.952 121.663 122.820 -0.342 0.000 1.898 1197 A HA -0.142 4.183 4.320 0.009 0.000 0.216 1197 A C 2.275 179.712 177.584 -0.246 0.000 1.181 1197 A CA 1.302 53.180 52.037 -0.266 0.000 0.620 1197 A CB -0.651 18.214 19.000 -0.225 0.000 0.819 1197 A HN 0.382 nan 8.150 nan 0.000 0.442 1198 L N -1.860 119.148 121.223 -0.358 0.000 2.191 1198 L HA -0.106 4.239 4.340 0.009 0.000 0.212 1198 L C 2.457 179.199 176.870 -0.214 0.000 1.103 1198 L CA 1.051 55.700 54.840 -0.319 0.000 0.769 1198 L CB -0.263 41.523 42.059 -0.455 0.000 0.908 1198 L HN 0.356 nan 8.230 nan 0.000 0.438 1199 M N -0.588 118.884 119.600 -0.215 0.000 2.556 1199 M HA 0.037 4.522 4.480 0.009 0.000 0.245 1199 M C 0.621 176.846 176.300 -0.126 0.000 1.128 1199 M CA 0.448 55.652 55.300 -0.159 0.000 1.069 1199 M CB -0.203 32.293 32.600 -0.174 0.000 1.469 1199 M HN 0.122 nan 8.290 nan 0.000 0.494 1200 N N -0.094 118.527 118.700 -0.131 0.000 2.741 1200 N HA -0.221 4.525 4.740 0.009 0.000 0.251 1200 N C 0.110 175.571 175.510 -0.081 0.000 1.112 1200 N CA 0.919 53.913 53.050 -0.093 0.000 0.750 1200 N CB -1.016 37.432 38.487 -0.065 0.000 1.119 1200 N HN 0.479 nan 8.380 nan 0.000 0.561 1201 K N -0.238 120.093 120.400 -0.115 0.000 2.358 1201 K HA 0.162 4.488 4.320 0.009 0.000 0.200 1201 K C 0.574 177.136 176.600 -0.063 0.000 1.030 1201 K CA -0.332 55.904 56.287 -0.085 0.000 1.097 1201 K CB 0.444 32.857 32.500 -0.144 0.000 0.862 1201 K HN -0.024 nan 8.250 nan 0.000 0.534 1202 L N 3.556 124.700 121.223 -0.131 0.000 2.416 1202 L HA 0.034 4.380 4.340 0.009 0.000 0.243 1202 L C 0.008 176.871 176.870 -0.013 0.000 1.373 1202 L CA 0.466 55.227 54.840 -0.133 0.000 1.227 1202 L CB -1.024 40.868 42.059 -0.277 0.000 1.428 1202 L HN 0.119 nan 8.230 nan 0.000 0.425 1203 E N -0.574 119.678 120.200 0.087 0.000 2.450 1203 E HA 0.331 4.686 4.350 0.009 0.000 0.248 1203 E C 0.250 176.856 176.600 0.011 0.000 0.930 1203 E CA -0.893 55.533 56.400 0.045 0.000 0.854 1203 E CB 0.381 30.095 29.700 0.023 0.000 1.355 1203 E HN -0.063 nan 8.360 nan 0.000 0.402 1204 E N 0.384 120.569 120.200 -0.025 0.000 2.786 1204 E HA -0.261 4.095 4.350 0.009 0.000 0.237 1204 E C -0.788 175.750 176.600 -0.104 0.000 0.950 1204 E CA 2.922 59.288 56.400 -0.057 0.000 1.380 1204 E CB -2.065 27.592 29.700 -0.072 0.000 1.351 1204 E HN 0.485 nan 8.360 nan 0.000 0.484 1205 P HA -0.114 nan 4.420 nan 0.000 0.213 1205 P C 1.521 178.751 177.300 -0.115 0.000 1.170 1205 P CA 1.780 64.709 63.100 -0.284 0.000 0.893 1205 P CB -0.394 30.988 31.700 -0.530 0.000 0.784 1206 Y N -0.886 119.504 120.300 0.149 0.000 2.256 1206 Y HA -0.151 4.404 4.550 0.009 0.000 0.288 1206 Y C 2.411 178.493 175.900 0.303 0.000 1.155 1206 Y CA -0.122 58.137 58.100 0.265 0.000 1.203 1206 Y CB -1.200 37.235 38.460 -0.043 0.000 0.980 1206 Y HN -0.110 nan 8.280 nan 0.000 0.530 1207 L N 0.583 121.969 121.223 0.271 0.000 1.994 1207 L HA -0.198 4.147 4.340 0.009 0.000 0.208 1207 L C 2.666 179.736 176.870 0.333 0.000 1.071 1207 L CA 2.619 57.625 54.840 0.277 0.000 0.745 1207 L CB -1.264 40.887 42.059 0.153 0.000 0.892 1207 L HN 0.406 nan 8.230 nan 0.000 0.431 1208 T N -2.773 111.909 114.554 0.213 0.000 2.951 1208 T HA -0.190 4.166 4.350 0.009 0.000 0.268 1208 T C 1.979 176.791 174.700 0.186 0.000 1.073 1208 T CA 1.319 63.518 62.100 0.164 0.000 1.134 1208 T CB -0.270 68.649 68.868 0.085 0.000 0.884 1208 T HN 0.265 nan 8.240 nan 0.000 0.479 1209 K N 0.629 121.179 120.400 0.249 0.000 2.026 1209 K HA -0.024 4.301 4.320 0.009 0.000 0.208 1209 K C 1.861 178.643 176.600 0.303 0.000 1.048 1209 K CA 1.514 57.936 56.287 0.225 0.000 0.929 1209 K CB -1.070 31.587 32.500 0.263 0.000 0.713 1209 K HN 0.440 nan 8.250 nan 0.000 0.439 1210 F N 0.922 121.089 119.950 0.362 0.000 2.075 1210 F HA -0.072 4.461 4.527 0.010 0.000 0.297 1210 F C 1.595 177.695 175.800 0.501 0.000 1.113 1210 F CA 1.632 59.912 58.000 0.468 0.000 1.218 1210 F CB -0.391 38.881 39.000 0.453 0.000 0.984 1210 F HN 0.017 nan 8.300 nan 0.000 0.472 1211 L N 0.378 121.723 121.223 0.204 0.000 2.056 1211 L HA -0.217 4.128 4.340 0.009 0.000 0.207 1211 L C 1.861 178.638 176.870 -0.155 0.000 1.078 1211 L CA 1.865 56.705 54.840 -0.001 0.000 0.749 1211 L CB -0.917 41.218 42.059 0.126 0.000 0.901 1211 L HN 0.195 nan 8.230 nan 0.000 0.433 1212 N N -1.339 117.324 118.700 -0.061 0.000 2.571 1212 N HA -0.098 4.648 4.740 0.009 0.000 0.189 1212 N C 1.130 176.520 175.510 -0.200 0.000 1.154 1212 N CA 0.644 53.623 53.050 -0.119 0.000 0.907 1212 N CB 0.163 38.624 38.487 -0.043 0.000 0.977 1212 N HN 0.220 nan 8.380 nan 0.000 0.449 1213 T N -0.309 114.093 114.554 -0.254 0.000 3.065 1213 T HA 0.207 4.563 4.350 0.009 0.000 0.252 1213 T C 0.683 174.958 174.700 -0.709 0.000 1.099 1213 T CA -0.139 61.774 62.100 -0.311 0.000 1.063 1213 T CB 0.188 69.011 68.868 -0.075 0.000 0.948 1213 T HN 0.202 nan 8.240 nan 0.000 0.506 1214 A N 1.611 123.763 122.820 -1.113 0.000 2.322 1214 A HA 0.489 4.815 4.320 0.009 0.000 0.269 1214 A C 0.177 177.310 177.584 -0.752 0.000 1.094 1214 A CA -0.359 50.805 52.037 -1.455 0.000 0.807 1214 A CB 0.451 18.239 19.000 -2.020 0.000 1.047 1214 A HN 0.202 nan 8.150 nan 0.000 0.487 1215 K N 1.188 121.206 120.400 -0.637 0.000 2.211 1215 K HA 0.265 4.591 4.320 0.009 0.000 0.275 1215 K C -0.856 175.519 176.600 -0.375 0.000 1.024 1215 K CA -0.355 55.687 56.287 -0.409 0.000 0.887 1215 K CB 0.695 32.994 32.500 -0.334 0.000 1.084 1215 K HN 0.728 nan 8.250 nan 0.000 0.463 1216 D N 2.006 122.246 120.400 -0.266 0.000 2.983 1216 D HA -0.224 4.422 4.640 0.009 0.000 0.225 1216 D C 0.154 176.327 176.300 -0.212 0.000 1.174 1216 D CA 1.004 54.885 54.000 -0.198 0.000 0.831 1216 D CB -0.909 39.795 40.800 -0.160 0.000 1.104 1216 D HN 0.855 nan 8.370 nan 0.000 0.421 1217 R N -0.371 119.953 120.500 -0.292 0.000 3.741 1217 R HA -0.314 4.031 4.340 0.009 0.000 0.292 1217 R C 0.575 176.749 176.300 -0.210 0.000 1.176 1217 R CA 1.881 57.816 56.100 -0.275 0.000 0.794 1217 R CB -1.977 28.239 30.300 -0.140 0.000 1.213 1217 R HN 0.784 nan 8.270 nan 0.000 0.494 1218 N N -1.150 117.377 118.700 -0.288 0.000 2.118 1218 N HA 0.031 4.776 4.740 0.009 0.000 0.226 1218 N C -0.278 175.028 175.510 -0.340 0.000 1.305 1218 N CA -0.476 52.466 53.050 -0.180 0.000 0.890 1218 N CB 0.621 39.044 38.487 -0.106 0.000 1.118 1218 N HN 0.316 nan 8.380 nan 0.000 0.511 1219 R N -0.515 119.648 120.500 -0.562 0.000 2.634 1219 R HA 0.173 4.518 4.340 0.009 0.000 0.263 1219 R C -2.008 174.000 176.300 -0.486 0.000 1.060 1219 R CA -0.793 54.928 56.100 -0.631 0.000 0.898 1219 R CB 0.565 29.905 30.300 -1.599 0.000 1.253 1219 R HN 0.039 nan 8.270 nan 0.000 0.461 1220 W N 3.065 124.176 121.300 -0.316 0.000 2.289 1220 W HA 0.255 4.920 4.660 0.008 0.000 0.342 1220 W C -0.199 176.268 176.519 -0.086 0.000 0.958 1220 W CA -0.259 56.990 57.345 -0.160 0.000 1.492 1220 W CB 1.290 30.709 29.460 -0.069 0.000 1.336 1220 W HN 0.645 nan 8.180 nan 0.000 0.371 1221 E N 2.358 122.530 120.200 -0.047 0.000 2.204 1221 E HA 0.283 4.638 4.350 0.009 0.000 0.276 1221 E C -0.749 175.891 176.600 0.067 0.000 0.974 1221 E CA -0.276 56.135 56.400 0.020 0.000 0.815 1221 E CB 1.618 31.270 29.700 -0.080 0.000 1.119 1221 E HN 0.322 nan 8.360 nan 0.000 0.393 1222 E N 4.140 124.416 120.200 0.128 0.000 2.210 1222 E HA 0.305 4.660 4.350 0.009 0.000 0.266 1222 E C -2.380 174.269 176.600 0.081 0.000 0.883 1222 E CA -2.412 54.058 56.400 0.118 0.000 0.761 1222 E CB 1.976 31.791 29.700 0.191 0.000 1.156 1222 E HN 0.449 nan 8.360 nan 0.000 0.412 1223 P HA -0.061 nan 4.420 nan 0.000 0.264 1223 P C 0.615 177.924 177.300 0.014 0.000 1.193 1223 P CA 0.624 63.742 63.100 0.029 0.000 0.763 1223 P CB 0.434 32.144 31.700 0.016 0.000 0.810 1224 G N 2.577 111.385 108.800 0.013 0.000 2.225 1224 G HA2 -0.226 3.739 3.960 0.009 0.000 0.267 1224 G HA3 -0.226 3.739 3.960 0.009 0.000 0.267 1224 G C 0.150 175.011 174.900 -0.065 0.000 1.024 1224 G CA -0.096 44.995 45.100 -0.015 0.000 0.784 1224 G HN 0.603 nan 8.290 nan 0.000 0.507 1225 Q N -0.610 119.160 119.800 -0.050 0.000 2.928 1225 Q HA 0.285 4.631 4.340 0.009 0.000 0.353 1225 Q C 1.281 177.277 176.000 -0.006 0.000 0.870 1225 Q CA -0.045 55.655 55.803 -0.171 0.000 0.963 1225 Q CB 0.759 29.365 28.738 -0.220 0.000 1.419 1225 Q HN 0.740 nan 8.270 nan 0.000 0.396 1226 Q N 1.142 120.967 119.800 0.041 0.000 2.029 1226 Q HA -0.184 4.161 4.340 0.009 0.000 0.209 1226 Q C 1.353 177.467 176.000 0.190 0.000 0.999 1226 Q CA 1.807 57.697 55.803 0.144 0.000 0.857 1226 Q CB 0.146 28.971 28.738 0.144 0.000 0.926 1226 Q HN 0.554 nan 8.270 nan 0.000 0.415 1227 L N -0.638 120.688 121.223 0.173 0.000 2.141 1227 L HA -0.168 4.177 4.340 0.009 0.000 0.209 1227 L C 2.338 179.407 176.870 0.332 0.000 1.094 1227 L CA 0.718 55.706 54.840 0.248 0.000 0.763 1227 L CB -0.585 41.657 42.059 0.305 0.000 0.908 1227 L HN 0.362 nan 8.230 nan 0.000 0.437 1228 Y N 0.701 121.090 120.300 0.147 0.000 2.242 1228 Y HA -0.159 4.397 4.550 0.009 0.000 0.291 1228 Y C 2.547 178.631 175.900 0.306 0.000 1.137 1228 Y CA 0.556 58.760 58.100 0.173 0.000 1.181 1228 Y CB -0.857 37.642 38.460 0.065 0.000 0.989 1228 Y HN 0.310 nan 8.280 nan 0.000 0.527 1229 N N -0.387 118.582 118.700 0.449 0.000 2.270 1229 N HA -0.107 4.639 4.740 0.009 0.000 0.181 1229 N C 2.092 177.898 175.510 0.493 0.000 1.016 1229 N CA 0.945 54.268 53.050 0.454 0.000 0.870 1229 N CB -0.602 38.157 38.487 0.454 0.000 0.979 1229 N HN 0.158 nan 8.380 nan 0.000 0.431 1230 V N 1.676 121.798 119.914 0.347 0.000 2.307 1230 V HA -0.175 3.950 4.120 0.009 0.000 0.245 1230 V C 2.455 178.613 176.094 0.108 0.000 1.045 1230 V CA 1.558 63.953 62.300 0.159 0.000 1.024 1230 V CB -0.438 31.280 31.823 -0.175 0.000 0.651 1230 V HN 0.369 nan 8.190 nan 0.000 0.449 1231 E N 0.419 120.695 120.200 0.126 0.000 2.038 1231 E HA -0.257 4.099 4.350 0.009 0.000 0.195 1231 E C 2.237 178.955 176.600 0.196 0.000 1.000 1231 E CA 1.642 58.117 56.400 0.125 0.000 0.803 1231 E CB -0.234 29.639 29.700 0.288 0.000 0.750 1231 E HN 0.522 nan 8.360 nan 0.000 0.448 1232 A N 0.393 123.429 122.820 0.359 0.000 1.883 1232 A HA -0.174 4.151 4.320 0.009 0.000 0.217 1232 A C 2.397 180.076 177.584 0.158 0.000 1.186 1232 A CA 2.214 54.424 52.037 0.289 0.000 0.624 1232 A CB -1.038 18.182 19.000 0.368 0.000 0.822 1232 A HN 0.392 nan 8.150 nan 0.000 0.444 1233 T N -0.102 114.586 114.554 0.222 0.000 2.962 1233 T HA -0.058 4.297 4.350 0.009 0.000 0.270 1233 T C 2.129 176.856 174.700 0.045 0.000 1.088 1233 T CA 1.422 63.635 62.100 0.189 0.000 1.127 1233 T CB -0.193 68.919 68.868 0.406 0.000 0.883 1233 T HN 0.463 nan 8.240 nan 0.000 0.493 1234 S N 0.293 115.989 115.700 -0.008 0.000 2.357 1234 S HA 0.010 4.485 4.470 0.009 0.000 0.221 1234 S C 1.686 176.146 174.600 -0.233 0.000 1.031 1234 S CA 0.690 58.805 58.200 -0.141 0.000 0.982 1234 S CB -0.432 62.633 63.200 -0.226 0.000 0.853 1234 S HN 0.572 nan 8.310 nan 0.000 0.458 1235 Y N 1.788 121.971 120.300 -0.195 0.000 2.165 1235 Y HA -0.223 4.333 4.550 0.009 0.000 0.286 1235 Y C 2.726 178.424 175.900 -0.336 0.000 1.155 1235 Y CA 0.885 58.788 58.100 -0.328 0.000 1.164 1235 Y CB -0.404 37.957 38.460 -0.165 0.000 0.978 1235 Y HN 0.294 nan 8.280 nan 0.000 0.513 1236 A N -0.223 122.502 122.820 -0.158 0.000 1.902 1236 A HA -0.209 4.116 4.320 0.009 0.000 0.217 1236 A C 2.097 179.600 177.584 -0.137 0.000 1.181 1236 A CA 1.652 53.506 52.037 -0.305 0.000 0.623 1236 A CB -1.016 17.206 19.000 -1.298 0.000 0.818 1236 A HN 0.437 nan 8.150 nan 0.000 0.443 1237 L N -0.161 120.983 121.223 -0.132 0.000 2.042 1237 L HA -0.109 4.237 4.340 0.009 0.000 0.210 1237 L C 2.234 179.068 176.870 -0.060 0.000 1.076 1237 L CA 1.672 56.485 54.840 -0.045 0.000 0.749 1237 L CB -0.678 41.363 42.059 -0.031 0.000 0.893 1237 L HN 0.406 nan 8.230 nan 0.000 0.432 1238 L N -0.788 120.322 121.223 -0.187 0.000 2.083 1238 L HA -0.168 4.178 4.340 0.009 0.000 0.209 1238 L C 2.643 179.489 176.870 -0.041 0.000 1.083 1238 L CA 1.114 55.808 54.840 -0.244 0.000 0.752 1238 L CB -0.862 40.729 42.059 -0.781 0.000 0.899 1238 L HN 0.378 nan 8.230 nan 0.000 0.433 1239 A N 0.163 122.988 122.820 0.009 0.000 1.877 1239 A HA -0.168 4.157 4.320 0.009 0.000 0.216 1239 A C 2.238 179.815 177.584 -0.011 0.000 1.186 1239 A CA 1.399 53.483 52.037 0.078 0.000 0.620 1239 A CB -0.720 18.172 19.000 -0.181 0.000 0.822 1239 A HN 0.344 nan 8.150 nan 0.000 0.443 1240 L N -0.640 120.606 121.223 0.039 0.000 2.083 1240 L HA -0.188 4.157 4.340 0.009 0.000 0.209 1240 L C 2.564 179.379 176.870 -0.091 0.000 1.083 1240 L CA 0.991 55.855 54.840 0.040 0.000 0.752 1240 L CB -0.506 41.620 42.059 0.110 0.000 0.899 1240 L HN 0.383 nan 8.230 nan 0.000 0.433 1241 L N -1.097 120.082 121.223 -0.073 0.000 2.046 1241 L HA -0.239 4.107 4.340 0.009 0.000 0.208 1241 L C 2.491 179.291 176.870 -0.117 0.000 1.077 1241 L CA 0.693 55.453 54.840 -0.133 0.000 0.747 1241 L CB -0.375 41.690 42.059 0.010 0.000 0.896 1241 L HN 0.235 nan 8.230 nan 0.000 0.432 1242 L N -0.334 120.874 121.223 -0.025 0.000 2.131 1242 L HA -0.176 4.170 4.340 0.009 0.000 0.210 1242 L C 2.163 179.000 176.870 -0.054 0.000 1.092 1242 L CA 1.723 56.558 54.840 -0.009 0.000 0.759 1242 L CB -0.509 41.568 42.059 0.030 0.000 0.903 1242 L HN 0.193 nan 8.230 nan 0.000 0.435 1243 L N -0.963 120.211 121.223 -0.081 0.000 2.509 1243 L HA -0.002 4.343 4.340 0.009 0.000 0.222 1243 L C 0.777 177.581 176.870 -0.110 0.000 1.123 1243 L CA 0.015 54.811 54.840 -0.074 0.000 0.856 1243 L CB -0.277 41.753 42.059 -0.049 0.000 0.985 1243 L HN 0.192 nan 8.230 nan 0.000 0.456 1244 K N -0.147 120.103 120.400 -0.251 0.000 3.160 1244 K HA -0.223 4.102 4.320 0.009 0.000 0.280 1244 K C 0.034 176.388 176.600 -0.410 0.000 1.154 1244 K CA 0.810 56.812 56.287 -0.475 0.000 0.822 1244 K CB -1.947 30.515 32.500 -0.064 0.000 1.239 1244 K HN 0.300 nan 8.250 nan 0.000 0.489 1245 D N 0.550 120.776 120.400 -0.291 0.000 2.688 1245 D HA 0.128 4.773 4.640 0.009 0.000 0.228 1245 D C 0.631 176.891 176.300 -0.067 0.000 1.116 1245 D CA -0.471 53.481 54.000 -0.080 0.000 1.023 1245 D CB -0.817 39.993 40.800 0.017 0.000 1.100 1245 D HN 0.173 nan 8.370 nan 0.000 0.487 1246 F N 0.125 120.136 119.950 0.101 0.000 2.664 1246 F HA -0.052 4.480 4.527 0.008 0.000 0.297 1246 F C 1.834 177.696 175.800 0.103 0.000 1.164 1246 F CA 0.161 58.227 58.000 0.111 0.000 1.472 1246 F CB 0.113 39.169 39.000 0.093 0.000 1.108 1246 F HN 0.161 nan 8.300 nan 0.000 0.596 1247 D N -0.410 120.117 120.400 0.212 0.000 2.120 1247 D HA -0.089 4.556 4.640 0.009 0.000 0.202 1247 D C 2.075 178.455 176.300 0.134 0.000 0.972 1247 D CA 1.414 55.507 54.000 0.156 0.000 0.837 1247 D CB -0.017 40.854 40.800 0.118 0.000 0.989 1247 D HN 0.061 nan 8.370 nan 0.000 0.469 1248 S N -0.699 115.077 115.700 0.126 0.000 2.575 1248 S HA 0.075 4.551 4.470 0.009 0.000 0.215 1248 S C 1.947 176.628 174.600 0.134 0.000 0.966 1248 S CA -0.189 58.083 58.200 0.120 0.000 0.911 1248 S CB 0.497 63.776 63.200 0.131 0.000 0.780 1248 S HN 0.011 nan 8.310 nan 0.000 0.514 1249 V N 3.027 123.031 119.914 0.151 0.000 2.270 1249 V HA -0.058 4.067 4.120 0.009 0.000 0.245 1249 V C -0.538 175.629 176.094 0.121 0.000 1.043 1249 V CA 1.550 63.944 62.300 0.156 0.000 1.014 1249 V CB -1.591 30.377 31.823 0.242 0.000 0.645 1249 V HN 0.298 nan 8.190 nan 0.000 0.447 1250 P HA -0.150 nan 4.420 nan 0.000 0.214 1250 P C -1.345 175.987 177.300 0.053 0.000 1.169 1250 P CA 2.229 65.385 63.100 0.094 0.000 0.908 1250 P CB -1.431 30.342 31.700 0.122 0.000 0.791 1251 P HA -0.131 nan 4.420 nan 0.000 0.216 1251 P C 1.626 178.984 177.300 0.097 0.000 1.153 1251 P CA 1.204 64.345 63.100 0.069 0.000 0.858 1251 P CB -0.565 31.164 31.700 0.047 0.000 0.789 1252 V N -0.439 119.537 119.914 0.104 0.000 2.261 1252 V HA -0.205 3.920 4.120 0.009 0.000 0.246 1252 V C 2.506 178.673 176.094 0.123 0.000 1.047 1252 V CA 1.813 64.206 62.300 0.155 0.000 1.015 1252 V CB -1.366 30.561 31.823 0.173 0.000 0.642 1252 V HN -0.043 nan 8.190 nan 0.000 0.446 1253 V N -0.248 119.652 119.914 -0.024 0.000 2.332 1253 V HA -0.301 3.824 4.120 0.009 0.000 0.248 1253 V C 2.602 178.643 176.094 -0.089 0.000 1.055 1253 V CA 2.217 64.410 62.300 -0.178 0.000 1.038 1253 V CB -0.822 30.666 31.823 -0.558 0.000 0.651 1253 V HN 0.446 nan 8.190 nan 0.000 0.450 1254 R N -1.555 118.934 120.500 -0.017 0.000 2.080 1254 R HA -0.246 4.100 4.340 0.009 0.000 0.236 1254 R C 2.130 178.466 176.300 0.061 0.000 1.137 1254 R CA 2.433 58.544 56.100 0.019 0.000 0.943 1254 R CB -0.462 29.869 30.300 0.052 0.000 0.846 1254 R HN 0.668 nan 8.270 nan 0.000 0.431 1255 W N 1.275 122.549 121.300 -0.042 0.000 2.332 1255 W HA -0.199 4.464 4.660 0.006 0.000 0.321 1255 W C 1.790 178.282 176.519 -0.046 0.000 1.219 1255 W CA 1.375 58.702 57.345 -0.029 0.000 1.277 1255 W CB -0.571 28.885 29.460 -0.006 0.000 1.161 1255 W HN 0.018 nan 8.180 nan 0.000 0.476 1256 L N 0.902 122.204 121.223 0.133 0.000 2.051 1256 L HA -0.343 4.002 4.340 0.009 0.000 0.214 1256 L C 2.189 178.886 176.870 -0.287 0.000 1.076 1256 L CA 2.042 56.814 54.840 -0.114 0.000 0.758 1256 L CB -0.924 41.140 42.059 0.008 0.000 0.890 1256 L HN 0.127 nan 8.230 nan 0.000 0.433 1257 N N -0.131 118.451 118.700 -0.197 0.000 2.289 1257 N HA -0.164 4.582 4.740 0.009 0.000 0.184 1257 N C 1.145 176.523 175.510 -0.219 0.000 1.016 1257 N CA 1.184 54.119 53.050 -0.191 0.000 0.872 1257 N CB -0.037 38.379 38.487 -0.118 0.000 0.973 1257 N HN 0.317 nan 8.380 nan 0.000 0.433 1258 D N -0.094 120.141 120.400 -0.276 0.000 2.354 1258 D HA 0.001 4.646 4.640 0.009 0.000 0.209 1258 D C -0.176 175.905 176.300 -0.365 0.000 1.015 1258 D CA 0.304 54.139 54.000 -0.274 0.000 0.867 1258 D CB -0.104 40.555 40.800 -0.235 0.000 0.933 1258 D HN 0.133 nan 8.370 nan 0.000 0.520 1259 E N 1.184 121.074 120.200 -0.518 0.000 2.351 1259 E HA 0.040 4.396 4.350 0.009 0.000 0.266 1259 E C 0.830 177.256 176.600 -0.290 0.000 1.031 1259 E CA 0.012 56.115 56.400 -0.494 0.000 0.911 1259 E CB 0.470 29.774 29.700 -0.660 0.000 0.986 1259 E HN -0.027 nan 8.360 nan 0.000 0.446 1260 R N 3.231 123.590 120.500 -0.234 0.000 4.160 1260 R HA -0.039 4.307 4.340 0.009 0.000 0.216 1260 R C -0.019 175.978 176.300 -0.505 0.000 2.009 1260 R CA -0.210 55.709 56.100 -0.301 0.000 1.664 1260 R CB -0.911 29.268 30.300 -0.201 0.000 1.216 1260 R HN 0.408 nan 8.270 nan 0.000 0.648 1261 Y N 0.524 120.561 120.300 -0.438 0.000 2.861 1261 Y HA -0.261 4.295 4.550 0.009 0.000 0.344 1261 Y C -0.187 175.383 175.900 -0.551 0.000 1.272 1261 Y CA 0.361 58.257 58.100 -0.339 0.000 1.502 1261 Y CB 0.282 38.611 38.460 -0.219 0.000 1.333 1261 Y HN 0.121 nan 8.280 nan 0.000 0.634 1262 Y N 4.968 124.816 120.300 -0.753 0.000 2.836 1262 Y HA 0.309 4.865 4.550 0.010 0.000 0.359 1262 Y C 1.301 176.819 175.900 -0.637 0.000 1.060 1262 Y CA -0.313 57.475 58.100 -0.519 0.000 1.161 1262 Y CB 0.632 38.958 38.460 -0.224 0.000 1.225 1262 Y HN 0.864 nan 8.280 nan 0.000 0.621 1263 G N 1.742 110.244 108.800 -0.497 0.000 3.331 1263 G HA2 -0.397 3.568 3.960 0.009 0.000 0.259 1263 G HA3 -0.397 3.568 3.960 0.009 0.000 0.259 1263 G C 1.631 176.488 174.900 -0.072 0.000 1.004 1263 G CA 1.214 46.185 45.100 -0.214 0.000 0.753 1263 G HN 0.775 nan 8.290 nan 0.000 1.125 1264 G N 0.745 109.543 108.800 -0.004 0.000 3.518 1264 G HA2 0.520 4.486 3.960 0.009 0.000 0.273 1264 G HA3 0.520 4.486 3.960 0.009 0.000 0.273 1264 G C 0.532 175.463 174.900 0.051 0.000 1.199 1264 G CA 0.641 45.765 45.100 0.039 0.000 0.899 1264 G HN 0.752 nan 8.290 nan 0.000 0.533 1265 G N -0.688 108.137 108.800 0.041 0.000 2.448 1265 G HA2 0.390 4.355 3.960 0.009 0.000 0.285 1265 G HA3 0.390 4.355 3.960 0.009 0.000 0.285 1265 G C -0.592 174.372 174.900 0.107 0.000 1.176 1265 G CA -0.916 44.231 45.100 0.079 0.000 0.852 1265 G HN 0.191 nan 8.290 nan 0.000 0.530 1266 Y N 0.714 121.021 120.300 0.011 0.000 2.881 1266 Y HA 0.231 4.786 4.550 0.009 0.000 0.335 1266 Y C 1.486 177.408 175.900 0.036 0.000 1.263 1266 Y CA 1.718 59.833 58.100 0.024 0.000 1.572 1266 Y CB 0.430 38.893 38.460 0.005 0.000 1.237 1266 Y HN 1.218 nan 8.280 nan 0.000 0.568 1267 G N 2.990 111.534 108.800 -0.427 0.000 2.159 1267 G HA2 -0.318 3.647 3.960 0.009 0.000 0.256 1267 G HA3 -0.318 3.647 3.960 0.009 0.000 0.256 1267 G C 0.619 175.533 174.900 0.024 0.000 0.977 1267 G CA 0.616 45.561 45.100 -0.257 0.000 0.652 1267 G HN 1.364 nan 8.290 nan 0.000 0.531 1268 S N -0.851 114.901 115.700 0.086 0.000 2.574 1268 S HA 0.372 4.848 4.470 0.009 0.000 0.242 1268 S C 1.612 176.412 174.600 0.333 0.000 0.982 1268 S CA 1.071 59.437 58.200 0.277 0.000 0.977 1268 S CB 0.409 63.667 63.200 0.096 0.000 0.814 1268 S HN 0.289 nan 8.310 nan 0.000 0.464 1269 T N 2.574 117.246 114.554 0.196 0.000 2.701 1269 T HA -0.076 4.279 4.350 0.009 0.000 0.263 1269 T C 1.913 176.807 174.700 0.323 0.000 1.040 1269 T CA 1.387 63.629 62.100 0.236 0.000 1.147 1269 T CB -0.244 68.695 68.868 0.119 0.000 0.865 1269 T HN 0.312 nan 8.240 nan 0.000 0.426 1270 Q N 0.850 120.798 119.800 0.247 0.000 2.124 1270 Q HA 0.100 4.446 4.340 0.009 0.000 0.202 1270 Q C 2.561 178.714 176.000 0.254 0.000 0.977 1270 Q CA 1.478 57.452 55.803 0.286 0.000 0.850 1270 Q CB -0.794 28.101 28.738 0.262 0.000 0.901 1270 Q HN 0.570 nan 8.270 nan 0.000 0.429 1271 A N -0.023 122.909 122.820 0.187 0.000 2.014 1271 A HA -0.088 4.238 4.320 0.009 0.000 0.218 1271 A C 2.242 179.658 177.584 -0.279 0.000 1.163 1271 A CA 1.625 53.556 52.037 -0.178 0.000 0.652 1271 A CB -0.464 18.232 19.000 -0.507 0.000 0.808 1271 A HN 0.361 nan 8.150 nan 0.000 0.449 1272 T N -0.957 113.812 114.554 0.359 0.000 2.732 1272 T HA -0.076 4.280 4.350 0.009 0.000 0.261 1272 T C 1.641 176.601 174.700 0.433 0.000 1.040 1272 T CA 1.415 63.903 62.100 0.647 0.000 1.145 1272 T CB -0.413 68.843 68.868 0.647 0.000 0.866 1272 T HN 0.464 nan 8.240 nan 0.000 0.427 1273 F N 1.502 121.612 119.950 0.267 0.000 2.069 1273 F HA -0.159 4.374 4.527 0.010 0.000 0.298 1273 F C 2.233 178.081 175.800 0.080 0.000 1.113 1273 F CA 1.285 59.405 58.000 0.199 0.000 1.214 1273 F CB -0.177 38.968 39.000 0.241 0.000 0.978 1273 F HN -0.015 nan 8.300 nan 0.000 0.474 1274 M N -0.420 119.355 119.600 0.292 0.000 2.175 1274 M HA -0.131 4.354 4.480 0.009 0.000 0.264 1274 M C 2.403 178.619 176.300 -0.140 0.000 1.063 1274 M CA 1.085 56.381 55.300 -0.006 0.000 1.119 1274 M CB -1.577 30.879 32.600 -0.240 0.000 1.377 1274 M HN 0.236 nan 8.290 nan 0.000 0.415 1275 V N -0.152 119.642 119.914 -0.200 0.000 2.295 1275 V HA -0.261 3.865 4.120 0.009 0.000 0.246 1275 V C 2.129 178.014 176.094 -0.349 0.000 1.049 1275 V CA 1.817 63.910 62.300 -0.345 0.000 1.024 1275 V CB -0.424 31.066 31.823 -0.555 0.000 0.648 1275 V HN 0.297 nan 8.190 nan 0.000 0.447 1276 F N -0.067 119.790 119.950 -0.156 0.000 2.259 1276 F HA -0.109 4.424 4.527 0.010 0.000 0.298 1276 F C 2.564 178.362 175.800 -0.005 0.000 1.088 1276 F CA 1.800 59.705 58.000 -0.159 0.000 1.358 1276 F CB -0.261 38.625 39.000 -0.190 0.000 1.040 1276 F HN 0.209 nan 8.300 nan 0.000 0.505 1277 Q N 0.625 120.449 119.800 0.041 0.000 2.119 1277 Q HA -0.171 4.175 4.340 0.009 0.000 0.201 1277 Q C 2.288 178.332 176.000 0.073 0.000 0.972 1277 Q CA 1.449 57.254 55.803 0.003 0.000 0.847 1277 Q CB -0.163 28.482 28.738 -0.155 0.000 0.903 1277 Q HN 0.382 nan 8.270 nan 0.000 0.433 1278 A N 0.777 123.592 122.820 -0.010 0.000 1.897 1278 A HA -0.082 4.243 4.320 0.009 0.000 0.215 1278 A C 2.042 179.679 177.584 0.088 0.000 1.181 1278 A CA 0.879 52.905 52.037 -0.017 0.000 0.620 1278 A CB -0.580 18.353 19.000 -0.111 0.000 0.821 1278 A HN 0.433 nan 8.150 nan 0.000 0.443 1279 L N -0.802 120.476 121.223 0.092 0.000 2.093 1279 L HA -0.156 4.189 4.340 0.009 0.000 0.208 1279 L C 3.075 180.186 176.870 0.401 0.000 1.085 1279 L CA 0.931 55.896 54.840 0.208 0.000 0.755 1279 L CB -0.538 41.569 42.059 0.079 0.000 0.904 1279 L HN 0.459 nan 8.230 nan 0.000 0.435 1280 A N -0.341 122.737 122.820 0.430 0.000 1.873 1280 A HA -0.274 4.051 4.320 0.009 0.000 0.215 1280 A C 2.196 179.878 177.584 0.163 0.000 1.186 1280 A CA 1.739 53.947 52.037 0.286 0.000 0.616 1280 A CB -0.492 18.683 19.000 0.292 0.000 0.823 1280 A HN 0.360 nan 8.150 nan 0.000 0.442 1281 Q N -1.339 118.575 119.800 0.190 0.000 2.124 1281 Q HA -0.208 4.138 4.340 0.009 0.000 0.202 1281 Q C 1.796 177.896 176.000 0.167 0.000 0.977 1281 Q CA 2.215 58.108 55.803 0.149 0.000 0.850 1281 Q CB -0.672 28.145 28.738 0.131 0.000 0.901 1281 Q HN 0.753 nan 8.270 nan 0.000 0.429 1282 Y N 0.509 120.865 120.300 0.093 0.000 2.165 1282 Y HA -0.227 4.327 4.550 0.008 0.000 0.286 1282 Y C 1.686 177.649 175.900 0.105 0.000 1.155 1282 Y CA 1.876 60.043 58.100 0.113 0.000 1.164 1282 Y CB -0.026 38.498 38.460 0.107 0.000 0.978 1282 Y HN 0.056 nan 8.280 nan 0.000 0.513 1283 R N 0.607 121.077 120.500 -0.050 0.000 2.062 1283 R HA -0.012 4.334 4.340 0.009 0.000 0.231 1283 R C 2.506 178.712 176.300 -0.155 0.000 1.136 1283 R CA 1.276 57.263 56.100 -0.187 0.000 0.948 1283 R CB -1.659 28.601 30.300 -0.066 0.000 0.845 1283 R HN 0.440 nan 8.270 nan 0.000 0.430 1284 A N 1.498 124.273 122.820 -0.075 0.000 2.178 1284 A HA -0.090 4.236 4.320 0.009 0.000 0.218 1284 A C 0.280 177.847 177.584 -0.028 0.000 1.157 1284 A CA 0.840 52.844 52.037 -0.054 0.000 0.689 1284 A CB -0.242 18.741 19.000 -0.028 0.000 0.787 1284 A HN 0.170 nan 8.150 nan 0.000 0.465 1285 D N 0.000 120.387 120.400 -0.021 0.000 6.856 1285 D HA 0.000 4.646 4.640 0.009 0.000 0.175 1285 D CA 0.000 54.037 54.000 0.062 0.000 0.868 1285 D CB 0.000 40.907 40.800 0.178 0.000 0.688 1285 D HN 0.000 nan 8.370 nan 0.000 0.683