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_B 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 0.000 174.443 174.990 -0.912 0.000 1.270 1010 C CA 0.000 58.770 59.018 -0.413 0.000 1.963 1010 C CB 0.000 27.607 27.740 -0.221 0.000 2.134 1011 G N 0.914 108.784 108.800 -1.550 0.000 3.639 1011 G HA2 -0.396 3.564 3.960 0.000 0.000 0.224 1011 G HA3 -0.396 3.564 3.960 0.000 0.000 0.224 1011 G C 0.664 175.257 174.900 -0.512 0.000 1.339 1011 G CA 1.421 45.784 45.100 -1.227 0.000 0.933 1011 G HN 0.612 nan 8.290 nan 0.000 0.568 1012 E N -0.421 119.519 120.200 -0.434 0.000 2.099 1012 E HA 0.136 4.486 4.350 0.000 0.000 0.191 1012 E C 2.403 178.816 176.600 -0.312 0.000 0.962 1012 E CA 0.746 56.985 56.400 -0.268 0.000 0.826 1012 E CB -0.087 29.497 29.700 -0.193 0.000 0.788 1012 E HN 0.508 nan 8.360 nan 0.000 0.461 1013 Q N 1.105 120.657 119.800 -0.414 0.000 2.181 1013 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 1013 Q C 1.823 177.721 176.000 -0.169 0.000 0.980 1013 Q CA 1.602 57.195 55.803 -0.350 0.000 0.862 1013 Q CB -0.047 28.522 28.738 -0.281 0.000 0.905 1013 Q HN 0.077 nan 8.270 nan 0.000 0.429 1014 N N -1.123 117.485 118.700 -0.153 0.000 2.120 1014 N HA -0.157 4.583 4.740 0.000 0.000 0.188 1014 N C 1.298 176.819 175.510 0.019 0.000 1.024 1014 N CA 1.469 54.498 53.050 -0.035 0.000 0.852 1014 N CB 0.041 38.525 38.487 -0.004 0.000 1.003 1014 N HN 0.180 nan 8.380 nan 0.000 0.424 1015 M N 0.052 119.652 119.600 0.001 0.000 2.229 1015 M HA 0.002 4.482 4.480 0.000 0.000 0.264 1015 M C 1.952 178.340 176.300 0.148 0.000 1.063 1015 M CA 0.869 56.236 55.300 0.112 0.000 1.114 1015 M CB -0.838 31.850 32.600 0.148 0.000 1.387 1015 M HN 0.267 nan 8.290 nan 0.000 0.420 1016 I N -0.432 120.154 120.570 0.027 0.000 2.202 1016 I HA -0.183 3.987 4.170 0.000 0.000 0.242 1016 I C 2.453 178.609 176.117 0.064 0.000 1.091 1016 I CA 1.359 62.671 61.300 0.020 0.000 1.368 1016 I CB -0.807 37.132 38.000 -0.103 0.000 1.058 1016 I HN 0.314 nan 8.210 nan 0.000 0.410 1017 G N 1.285 110.110 108.800 0.041 0.000 2.422 1017 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 1017 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 1017 G C 1.691 176.647 174.900 0.095 0.000 1.140 1017 G CA 0.845 45.983 45.100 0.062 0.000 0.775 1017 G HN 0.490 nan 8.290 nan 0.000 0.545 1018 M N -0.797 118.876 119.600 0.121 0.000 2.510 1018 M HA 0.238 4.718 4.480 0.000 0.000 0.256 1018 M C 2.094 178.492 176.300 0.164 0.000 1.132 1018 M CA 1.195 56.578 55.300 0.138 0.000 1.105 1018 M CB -0.451 32.243 32.600 0.157 0.000 1.375 1018 M HN -0.086 nan 8.290 nan 0.000 0.477 1019 T N 2.648 117.327 114.554 0.209 0.000 2.635 1019 T HA -0.084 4.266 4.350 0.000 0.000 0.267 1019 T C -0.715 174.110 174.700 0.207 0.000 1.040 1019 T CA 2.218 64.486 62.100 0.279 0.000 1.156 1019 T CB -1.432 67.667 68.868 0.385 0.000 0.863 1019 T HN 0.353 nan 8.240 nan 0.000 0.430 1020 P HA -0.058 nan 4.420 nan 0.000 0.215 1020 P C 1.583 178.878 177.300 -0.008 0.000 1.153 1020 P CA 1.304 64.451 63.100 0.079 0.000 0.853 1020 P CB -0.266 31.480 31.700 0.077 0.000 0.788 1021 T N -0.917 113.656 114.554 0.032 0.000 2.812 1021 T HA -0.070 4.280 4.350 0.000 0.000 0.264 1021 T C 1.859 176.567 174.700 0.013 0.000 1.042 1021 T CA 1.029 63.139 62.100 0.017 0.000 1.140 1021 T CB -0.984 67.921 68.868 0.062 0.000 0.870 1021 T HN -0.132 nan 8.240 nan 0.000 0.445 1022 V N 1.280 121.226 119.914 0.054 0.000 2.255 1022 V HA -0.135 3.985 4.120 0.000 0.000 0.247 1022 V C 2.326 178.419 176.094 -0.001 0.000 1.051 1022 V CA 1.446 63.781 62.300 0.058 0.000 1.018 1022 V CB -0.480 31.414 31.823 0.119 0.000 0.641 1022 V HN 0.359 nan 8.190 nan 0.000 0.445 1023 I N 0.024 120.550 120.570 -0.072 0.000 2.928 1023 I HA -0.017 4.153 4.170 0.000 0.000 0.266 1023 I C 2.227 178.231 176.117 -0.189 0.000 1.234 1023 I CA 1.186 62.377 61.300 -0.182 0.000 1.483 1023 I CB -0.431 37.391 38.000 -0.297 0.000 1.097 1023 I HN 0.177 nan 8.210 nan 0.000 0.455 1024 A N -0.675 121.972 122.820 -0.288 0.000 1.897 1024 A HA -0.078 4.242 4.320 0.000 0.000 0.215 1024 A C 2.335 179.749 177.584 -0.284 0.000 1.181 1024 A CA 1.632 53.397 52.037 -0.454 0.000 0.620 1024 A CB -0.909 17.824 19.000 -0.445 0.000 0.821 1024 A HN 0.220 nan 8.150 nan 0.000 0.443 1025 V N -0.305 119.548 119.914 -0.100 0.000 2.358 1025 V HA -0.268 3.852 4.120 0.000 0.000 0.246 1025 V C 2.463 178.606 176.094 0.082 0.000 1.047 1025 V CA 2.440 64.791 62.300 0.085 0.000 1.035 1025 V CB -1.010 30.922 31.823 0.183 0.000 0.658 1025 V HN 0.873 nan 8.190 nan 0.000 0.452 1026 H N -0.842 118.211 119.070 -0.028 0.000 2.319 1026 H HA -0.275 4.280 4.556 -0.000 0.000 0.299 1026 H C 2.166 177.477 175.328 -0.028 0.000 1.092 1026 H CA 2.528 58.561 56.048 -0.025 0.000 1.302 1026 H CB -0.331 29.390 29.762 -0.069 0.000 1.373 1026 H HN 0.488 nan 8.280 nan 0.000 0.497 1027 Y N 0.546 120.783 120.300 -0.105 0.000 2.163 1027 Y HA -0.151 4.398 4.550 -0.000 0.000 0.288 1027 Y C 2.163 177.913 175.900 -0.249 0.000 1.136 1027 Y CA 1.781 59.804 58.100 -0.129 0.000 1.147 1027 Y CB -0.397 38.033 38.460 -0.050 0.000 0.987 1027 Y HN 0.238 nan 8.280 nan 0.000 0.509 1028 L N -0.151 120.814 121.223 -0.431 0.000 2.141 1028 L HA -0.191 4.149 4.340 0.000 0.000 0.209 1028 L C 1.976 178.563 176.870 -0.472 0.000 1.094 1028 L CA 1.306 55.694 54.840 -0.754 0.000 0.763 1028 L CB -0.533 40.612 42.059 -1.523 0.000 0.908 1028 L HN 0.190 nan 8.230 nan 0.000 0.437 1029 D N -0.548 119.775 120.400 -0.128 0.000 2.077 1029 D HA -0.160 4.480 4.640 0.000 0.000 0.196 1029 D C 2.348 178.573 176.300 -0.125 0.000 0.986 1029 D CA 0.994 55.035 54.000 0.068 0.000 0.829 1029 D CB -0.146 40.675 40.800 0.035 0.000 0.983 1029 D HN 0.171 nan 8.370 nan 0.000 0.453 1030 Q N -0.142 119.484 119.800 -0.289 0.000 2.181 1030 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 1030 Q C 2.050 177.892 176.000 -0.263 0.000 0.980 1030 Q CA 1.623 57.251 55.803 -0.291 0.000 0.862 1030 Q CB -0.778 27.724 28.738 -0.393 0.000 0.905 1030 Q HN 0.474 nan 8.270 nan 0.000 0.429 1031 T N -2.594 111.731 114.554 -0.381 0.000 3.107 1031 T HA 0.122 4.472 4.350 0.000 0.000 0.249 1031 T C -0.018 174.541 174.700 -0.235 0.000 1.096 1031 T CA 0.009 61.894 62.100 -0.357 0.000 1.012 1031 T CB 0.036 68.537 68.868 -0.613 0.000 0.977 1031 T HN 0.324 nan 8.240 nan 0.000 0.527 1032 E N 1.293 121.387 120.200 -0.176 0.000 2.230 1032 E HA -0.206 4.144 4.350 0.000 0.000 0.206 1032 E C -0.203 176.358 176.600 -0.064 0.000 1.309 1032 E CA 0.254 56.621 56.400 -0.055 0.000 0.697 1032 E CB -1.603 28.079 29.700 -0.031 0.000 1.146 1032 E HN 0.720 nan 8.360 nan 0.000 0.363 1033 Q N -1.038 118.666 119.800 -0.160 0.000 2.141 1033 Q HA 0.096 4.436 4.340 0.000 0.000 0.248 1033 Q C 0.571 176.512 176.000 -0.099 0.000 0.834 1033 Q CA -0.294 55.432 55.803 -0.130 0.000 1.096 1033 Q CB 0.229 28.858 28.738 -0.182 0.000 1.189 1033 Q HN 0.494 nan 8.270 nan 0.000 0.471 1034 W N 0.865 122.169 121.300 0.007 0.000 2.519 1034 W HA -0.054 4.606 4.660 0.001 0.000 0.266 1034 W C 1.901 178.484 176.519 0.107 0.000 1.253 1034 W CA 0.552 57.939 57.345 0.071 0.000 1.274 1034 W CB 0.541 30.015 29.460 0.022 0.000 1.114 1034 W HN 0.312 nan 8.180 nan 0.000 0.596 1035 E N 0.796 121.151 120.200 0.258 0.000 2.038 1035 E HA -0.246 4.104 4.350 0.000 0.000 0.195 1035 E C 2.002 178.690 176.600 0.146 0.000 1.000 1035 E CA 1.637 58.139 56.400 0.170 0.000 0.803 1035 E CB -0.150 29.612 29.700 0.104 0.000 0.750 1035 E HN 0.086 nan 8.360 nan 0.000 0.448 1036 K N -1.057 119.419 120.400 0.126 0.000 2.097 1036 K HA -0.121 4.199 4.320 0.000 0.000 0.205 1036 K C 2.007 178.678 176.600 0.118 0.000 1.050 1036 K CA 1.027 57.373 56.287 0.098 0.000 0.938 1036 K CB -0.212 32.335 32.500 0.080 0.000 0.718 1036 K HN 0.121 nan 8.250 nan 0.000 0.442 1037 F N 0.300 120.261 119.950 0.018 0.000 2.128 1037 F HA 0.078 4.605 4.527 -0.000 0.000 0.295 1037 F C 0.626 176.495 175.800 0.115 0.000 1.100 1037 F CA 1.757 59.766 58.000 0.015 0.000 1.260 1037 F CB 0.458 39.377 39.000 -0.135 0.000 1.009 1037 F HN 0.144 nan 8.300 nan 0.000 0.476 1038 G N 0.859 109.873 108.800 0.356 0.000 2.648 1038 G HA2 -0.061 3.899 3.960 0.000 0.000 0.317 1038 G HA3 -0.061 3.899 3.960 0.000 0.000 0.317 1038 G C 0.045 175.196 174.900 0.419 0.000 1.216 1038 G CA -0.272 44.976 45.100 0.247 0.000 1.210 1038 G HN 0.170 nan 8.290 nan 0.000 0.583 1039 L N 1.497 122.887 121.223 0.278 0.000 2.081 1039 L HA -0.068 4.272 4.340 0.000 0.000 0.212 1039 L C 2.580 179.450 176.870 -0.000 0.000 1.080 1039 L CA 2.892 57.810 54.840 0.131 0.000 0.754 1039 L CB -0.665 41.425 42.059 0.053 0.000 0.893 1039 L HN 0.833 nan 8.230 nan 0.000 0.433 1040 E N -1.112 119.114 120.200 0.044 0.000 2.516 1040 E HA -0.129 4.221 4.350 0.000 0.000 0.199 1040 E C 1.722 178.344 176.600 0.037 0.000 1.069 1040 E CA 0.550 56.955 56.400 0.008 0.000 0.876 1040 E CB -0.307 29.402 29.700 0.015 0.000 0.843 1040 E HN 0.391 nan 8.360 nan 0.000 0.530 1041 K N 0.372 120.854 120.400 0.136 0.000 2.314 1041 K HA 0.131 4.451 4.320 0.000 0.000 0.198 1041 K C 1.996 178.708 176.600 0.187 0.000 1.045 1041 K CA 0.138 56.567 56.287 0.238 0.000 0.988 1041 K CB 0.099 32.875 32.500 0.461 0.000 0.783 1041 K HN 0.003 nan 8.250 nan 0.000 0.484 1042 R N 1.265 121.685 120.500 -0.133 0.000 2.120 1042 R HA -0.194 4.146 4.340 0.000 0.000 0.234 1042 R C 2.205 178.383 176.300 -0.203 0.000 1.123 1042 R CA 1.468 57.279 56.100 -0.481 0.000 0.975 1042 R CB 0.098 29.581 30.300 -1.361 0.000 0.866 1042 R HN 0.021 nan 8.270 nan 0.000 0.446 1043 Q N 0.837 120.550 119.800 -0.146 0.000 2.083 1043 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 1043 Q C 1.448 177.435 176.000 -0.023 0.000 0.969 1043 Q CA 1.838 57.589 55.803 -0.086 0.000 0.838 1043 Q CB 0.113 28.806 28.738 -0.075 0.000 0.900 1043 Q HN 0.429 nan 8.270 nan 0.000 0.436 1044 E N -0.536 119.672 120.200 0.013 0.000 2.106 1044 E HA -0.139 4.211 4.350 0.000 0.000 0.192 1044 E C 1.818 178.456 176.600 0.063 0.000 0.984 1044 E CA 0.796 57.221 56.400 0.042 0.000 0.806 1044 E CB -0.145 29.592 29.700 0.060 0.000 0.750 1044 E HN 0.447 nan 8.360 nan 0.000 0.458 1045 A N 1.499 124.374 122.820 0.091 0.000 1.877 1045 A HA -0.152 4.168 4.320 0.000 0.000 0.216 1045 A C 2.215 179.841 177.584 0.070 0.000 1.186 1045 A CA 0.978 53.083 52.037 0.113 0.000 0.620 1045 A CB -0.676 18.437 19.000 0.189 0.000 0.822 1045 A HN 0.130 nan 8.150 nan 0.000 0.443 1046 L N -0.426 120.817 121.223 0.033 0.000 2.079 1046 L HA -0.191 4.149 4.340 0.000 0.000 0.210 1046 L C 2.543 179.421 176.870 0.015 0.000 1.081 1046 L CA 1.222 56.067 54.840 0.008 0.000 0.752 1046 L CB -0.563 41.476 42.059 -0.034 0.000 0.896 1046 L HN 0.369 nan 8.230 nan 0.000 0.433 1047 E N -0.099 120.113 120.200 0.020 0.000 2.150 1047 E HA -0.184 4.166 4.350 0.000 0.000 0.193 1047 E C 2.168 178.796 176.600 0.045 0.000 0.985 1047 E CA 0.726 57.142 56.400 0.027 0.000 0.814 1047 E CB -0.234 29.480 29.700 0.025 0.000 0.752 1047 E HN 0.357 nan 8.360 nan 0.000 0.466 1048 L N 0.895 122.152 121.223 0.056 0.000 2.027 1048 L HA -0.110 4.230 4.340 0.000 0.000 0.206 1048 L C 2.215 179.131 176.870 0.078 0.000 1.074 1048 L CA 1.317 56.198 54.840 0.069 0.000 0.745 1048 L CB -0.590 41.515 42.059 0.076 0.000 0.898 1048 L HN 0.083 nan 8.230 nan 0.000 0.433 1049 I N 0.103 120.716 120.570 0.071 0.000 2.286 1049 I HA -0.338 3.832 4.170 0.000 0.000 0.248 1049 I C 2.512 178.678 176.117 0.081 0.000 1.115 1049 I CA 1.210 62.556 61.300 0.077 0.000 1.392 1049 I CB -0.252 37.778 38.000 0.050 0.000 1.065 1049 I HN 0.234 nan 8.210 nan 0.000 0.418 1050 K N 0.908 121.344 120.400 0.060 0.000 2.057 1050 K HA -0.169 4.151 4.320 0.000 0.000 0.207 1050 K C 2.124 178.797 176.600 0.121 0.000 1.049 1050 K CA 1.341 57.676 56.287 0.079 0.000 0.931 1050 K CB -0.053 32.473 32.500 0.044 0.000 0.714 1050 K HN 0.236 nan 8.250 nan 0.000 0.440 1051 K N -0.154 120.302 120.400 0.093 0.000 2.057 1051 K HA -0.089 4.231 4.320 0.000 0.000 0.206 1051 K C 2.231 178.896 176.600 0.108 0.000 1.050 1051 K CA 1.363 57.702 56.287 0.088 0.000 0.935 1051 K CB -0.247 32.298 32.500 0.075 0.000 0.715 1051 K HN 0.247 nan 8.250 nan 0.000 0.439 1052 G N 0.438 109.316 108.800 0.130 0.000 2.418 1052 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 1052 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 1052 G C 1.444 176.464 174.900 0.200 0.000 1.158 1052 G CA 0.855 46.050 45.100 0.159 0.000 0.771 1052 G HN 0.345 nan 8.290 nan 0.000 0.545 1053 Y N 1.972 122.300 120.300 0.047 0.000 2.181 1053 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 1053 Y C 2.915 178.828 175.900 0.022 0.000 1.146 1053 Y CA 2.238 60.306 58.100 -0.052 0.000 1.164 1053 Y CB -0.502 37.768 38.460 -0.317 0.000 0.982 1053 Y HN 0.168 nan 8.280 nan 0.000 0.515 1054 T N 0.353 114.825 114.554 -0.138 0.000 2.821 1054 T HA -0.175 4.175 4.350 0.000 0.000 0.267 1054 T C 1.700 176.345 174.700 -0.091 0.000 1.046 1054 T CA 1.406 63.386 62.100 -0.199 0.000 1.139 1054 T CB -0.228 68.626 68.868 -0.024 0.000 0.871 1054 T HN 0.231 nan 8.240 nan 0.000 0.454 1055 Q N 1.060 120.876 119.800 0.026 0.000 2.119 1055 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 1055 Q C 2.249 178.377 176.000 0.213 0.000 0.972 1055 Q CA 1.417 57.287 55.803 0.110 0.000 0.847 1055 Q CB -0.456 28.378 28.738 0.159 0.000 0.903 1055 Q HN 0.465 nan 8.270 nan 0.000 0.433 1056 Q N -0.329 119.598 119.800 0.213 0.000 2.224 1056 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 1056 Q C 1.841 178.044 176.000 0.338 0.000 0.970 1056 Q CA 0.902 56.903 55.803 0.330 0.000 0.865 1056 Q CB -0.132 28.788 28.738 0.303 0.000 0.922 1056 Q HN 0.424 nan 8.270 nan 0.000 0.445 1057 L N -0.480 120.805 121.223 0.104 0.000 2.275 1057 L HA -0.077 4.263 4.340 0.000 0.000 0.215 1057 L C 2.125 178.988 176.870 -0.011 0.000 1.119 1057 L CA 0.796 55.665 54.840 0.049 0.000 0.790 1057 L CB -0.682 41.288 42.059 -0.149 0.000 0.919 1057 L HN 0.243 nan 8.230 nan 0.000 0.443 1058 A N -0.501 122.251 122.820 -0.112 0.000 2.121 1058 A HA -0.091 4.229 4.320 0.000 0.000 0.218 1058 A C 1.611 178.854 177.584 -0.568 0.000 1.154 1058 A CA 1.098 52.909 52.037 -0.377 0.000 0.679 1058 A CB -0.487 18.180 19.000 -0.555 0.000 0.795 1058 A HN 0.419 nan 8.150 nan 0.000 0.458 1059 F N -0.559 119.446 119.950 0.092 0.000 2.653 1059 F HA 0.247 4.775 4.527 0.001 0.000 0.304 1059 F C 0.811 176.609 175.800 -0.003 0.000 1.092 1059 F CA -0.229 57.828 58.000 0.095 0.000 1.279 1059 F CB 0.406 39.496 39.000 0.150 0.000 1.044 1059 F HN -0.025 nan 8.300 nan 0.000 0.564 1060 K N 2.492 122.890 120.400 -0.002 0.000 2.349 1060 K HA 0.157 4.477 4.320 0.000 0.000 0.289 1060 K C -0.025 176.388 176.600 -0.312 0.000 1.064 1060 K CA -0.187 55.829 56.287 -0.452 0.000 0.947 1060 K CB 0.489 32.840 32.500 -0.248 0.000 1.007 1060 K HN 0.264 nan 8.250 nan 0.000 0.478 1061 Q N 4.169 123.740 119.800 -0.382 0.000 2.317 1061 Q HA 0.094 4.434 4.340 0.000 0.000 0.229 1061 Q C -1.774 174.101 176.000 -0.209 0.000 0.984 1061 Q CA -2.036 53.630 55.803 -0.230 0.000 0.911 1061 Q CB 0.504 29.115 28.738 -0.211 0.000 1.217 1061 Q HN 0.484 nan 8.270 nan 0.000 0.501 1062 P HA -0.198 nan 4.420 nan 0.000 0.219 1062 P C 0.851 178.102 177.300 -0.081 0.000 1.144 1062 P CA 1.168 64.220 63.100 -0.081 0.000 0.806 1062 P CB 0.126 31.801 31.700 -0.041 0.000 0.771 1063 I N -1.947 118.549 120.570 -0.123 0.000 3.428 1063 I HA 0.015 4.185 4.170 0.000 0.000 0.286 1063 I C 0.471 176.469 176.117 -0.198 0.000 1.287 1063 I CA 0.517 61.758 61.300 -0.098 0.000 1.396 1063 I CB -0.610 37.340 38.000 -0.084 0.000 1.062 1063 I HN -0.162 nan 8.210 nan 0.000 0.471 1064 S N -0.594 114.932 115.700 -0.290 0.000 2.931 1064 S HA -0.143 4.327 4.470 0.000 0.000 0.271 1064 S C 0.646 174.894 174.600 -0.586 0.000 1.309 1064 S CA 0.591 58.603 58.200 -0.313 0.000 1.181 1064 S CB -2.125 61.020 63.200 -0.092 0.000 1.435 1064 S HN 0.785 nan 8.310 nan 0.000 0.670 1065 A N -0.233 122.067 122.820 -0.868 0.000 2.256 1065 A HA 0.826 5.146 4.320 0.000 0.000 0.318 1065 A C -0.547 176.467 177.584 -0.950 0.000 1.103 1065 A CA -0.332 51.038 52.037 -1.111 0.000 0.860 1065 A CB 0.610 18.411 19.000 -1.998 0.000 1.182 1065 A HN 0.355 nan 8.150 nan 0.000 0.501 1066 Y N -1.234 118.845 120.300 -0.369 0.000 2.562 1066 Y HA 0.692 5.242 4.550 -0.000 0.000 0.343 1066 Y C 0.462 176.302 175.900 -0.100 0.000 1.025 1066 Y CA 0.025 58.030 58.100 -0.160 0.000 1.082 1066 Y CB 2.278 40.670 38.460 -0.113 0.000 1.264 1066 Y HN 0.984 nan 8.280 nan 0.000 0.478 1067 A N 0.181 123.067 122.820 0.111 0.000 2.609 1067 A HA 0.711 5.031 4.320 0.000 0.000 0.291 1067 A C 0.332 177.885 177.584 -0.052 0.000 1.096 1067 A CA -0.269 51.800 52.037 0.053 0.000 0.684 1067 A CB 0.539 19.582 19.000 0.071 0.000 1.282 1067 A HN 0.962 nan 8.150 nan 0.000 0.412 1068 A N -0.200 122.497 122.820 -0.206 0.000 1.940 1068 A HA 0.318 4.638 4.320 0.000 0.000 0.219 1068 A C 0.400 177.483 177.584 -0.834 0.000 1.176 1068 A CA 1.600 53.253 52.037 -0.640 0.000 0.631 1068 A CB -0.531 17.974 19.000 -0.826 0.000 0.814 1068 A HN 0.849 nan 8.150 nan 0.000 0.446 1069 F N -3.091 116.924 119.950 0.108 0.000 2.599 1069 F HA 0.382 4.909 4.527 -0.000 0.000 0.311 1069 F C 0.735 176.667 175.800 0.221 0.000 1.076 1069 F CA -1.181 56.956 58.000 0.228 0.000 0.937 1069 F CB 1.146 40.236 39.000 0.149 0.000 1.282 1069 F HN -0.187 nan 8.300 nan 0.000 0.460 1070 N N 0.531 119.483 118.700 0.420 0.000 2.520 1070 N HA -0.108 4.632 4.740 0.000 0.000 0.185 1070 N C 0.689 176.291 175.510 0.154 0.000 1.068 1070 N CA 0.897 54.074 53.050 0.212 0.000 0.911 1070 N CB -0.239 38.315 38.487 0.113 0.000 0.961 1070 N HN 0.672 nan 8.380 nan 0.000 0.446 1071 N N -0.195 118.622 118.700 0.194 0.000 2.373 1071 N HA 0.040 4.780 4.740 0.000 0.000 0.181 1071 N C 0.368 175.962 175.510 0.141 0.000 1.082 1071 N CA -0.176 52.950 53.050 0.128 0.000 0.885 1071 N CB 0.685 39.224 38.487 0.087 0.000 0.977 1071 N HN 0.061 nan 8.380 nan 0.000 0.462 1072 R N 1.917 122.541 120.500 0.207 0.000 2.308 1072 R HA 0.249 4.589 4.340 0.000 0.000 0.305 1072 R C -2.633 173.745 176.300 0.130 0.000 1.053 1072 R CA -1.764 54.448 56.100 0.187 0.000 0.957 1072 R CB 0.749 31.205 30.300 0.261 0.000 1.022 1072 R HN -0.145 nan 8.270 nan 0.000 0.461 1073 P HA 0.009 nan 4.420 nan 0.000 0.266 1073 P C -2.452 174.917 177.300 0.116 0.000 1.195 1073 P CA -0.782 62.385 63.100 0.111 0.000 0.768 1073 P CB 0.179 31.948 31.700 0.115 0.000 0.838 1074 P HA -0.028 nan 4.420 nan 0.000 0.268 1074 P C -0.363 177.060 177.300 0.204 0.000 1.205 1074 P CA 0.312 63.453 63.100 0.069 0.000 0.771 1074 P CB 0.506 32.139 31.700 -0.111 0.000 0.858 1075 S N 1.678 117.487 115.700 0.182 0.000 2.457 1075 S HA 0.229 4.699 4.470 0.000 0.000 0.289 1075 S C 1.315 176.142 174.600 0.380 0.000 1.163 1075 S CA -0.370 57.994 58.200 0.274 0.000 1.078 1075 S CB 0.059 63.404 63.200 0.241 0.000 0.987 1075 S HN 0.388 nan 8.310 nan 0.000 0.482 1076 T N 4.463 119.292 114.554 0.459 0.000 2.777 1076 T HA -0.094 4.256 4.350 0.000 0.000 0.266 1076 T C 1.194 176.095 174.700 0.336 0.000 1.040 1076 T CA 1.417 63.803 62.100 0.477 0.000 1.141 1076 T CB -0.398 68.660 68.868 0.316 0.000 0.868 1076 T HN 0.877 nan 8.240 nan 0.000 0.444 1077 W N 1.436 122.819 121.300 0.139 0.000 2.379 1077 W HA -0.034 4.626 4.660 0.000 0.000 0.307 1077 W C 1.946 178.538 176.519 0.123 0.000 1.200 1077 W CA 0.517 57.880 57.345 0.030 0.000 1.297 1077 W CB -0.534 28.858 29.460 -0.114 0.000 1.140 1077 W HN 0.126 nan 8.180 nan 0.000 0.507 1078 L N 0.611 122.091 121.223 0.430 0.000 2.046 1078 L HA -0.176 4.164 4.340 0.000 0.000 0.208 1078 L C 2.301 179.178 176.870 0.012 0.000 1.077 1078 L CA 2.751 57.733 54.840 0.236 0.000 0.747 1078 L CB -1.315 40.905 42.059 0.268 0.000 0.896 1078 L HN -0.069 nan 8.230 nan 0.000 0.432 1079 T N -0.263 114.351 114.554 0.099 0.000 2.788 1079 T HA -0.123 4.227 4.350 0.000 0.000 0.268 1079 T C 1.864 176.545 174.700 -0.032 0.000 1.044 1079 T CA 1.226 63.385 62.100 0.099 0.000 1.139 1079 T CB -0.447 68.503 68.868 0.136 0.000 0.867 1079 T HN 0.524 nan 8.240 nan 0.000 0.454 1080 A N 0.107 122.895 122.820 -0.052 0.000 1.968 1080 A HA -0.015 4.305 4.320 0.000 0.000 0.217 1080 A C 2.046 179.422 177.584 -0.348 0.000 1.169 1080 A CA 1.070 52.994 52.037 -0.189 0.000 0.638 1080 A CB -0.850 18.058 19.000 -0.154 0.000 0.812 1080 A HN 0.619 nan 8.150 nan 0.000 0.446 1081 Y N 0.156 120.148 120.300 -0.514 0.000 2.314 1081 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 1081 Y C 2.220 177.800 175.900 -0.534 0.000 1.129 1081 Y CA 1.622 59.362 58.100 -0.600 0.000 1.201 1081 Y CB 0.039 37.957 38.460 -0.902 0.000 0.999 1081 Y HN 0.080 nan 8.280 nan 0.000 0.541 1082 V N -0.713 118.884 119.914 -0.528 0.000 2.427 1082 V HA -0.274 3.846 4.120 0.000 0.000 0.248 1082 V C 2.569 178.195 176.094 -0.781 0.000 1.051 1082 V CA 2.010 63.788 62.300 -0.870 0.000 1.048 1082 V CB -0.860 30.273 31.823 -1.150 0.000 0.666 1082 V HN 0.523 nan 8.190 nan 0.000 0.456 1083 S N -0.054 115.364 115.700 -0.469 0.000 2.383 1083 S HA -0.244 4.226 4.470 0.000 0.000 0.227 1083 S C 2.211 176.643 174.600 -0.279 0.000 1.026 1083 S CA 1.825 59.864 58.200 -0.269 0.000 0.981 1083 S CB -0.304 62.787 63.200 -0.183 0.000 0.818 1083 S HN 0.598 nan 8.310 nan 0.000 0.472 1084 R N 0.157 120.387 120.500 -0.450 0.000 2.075 1084 R HA -0.012 4.328 4.340 0.000 0.000 0.232 1084 R C 2.059 178.138 176.300 -0.369 0.000 1.126 1084 R CA 1.715 57.529 56.100 -0.476 0.000 0.963 1084 R CB -0.473 29.372 30.300 -0.758 0.000 0.858 1084 R HN 0.390 nan 8.270 nan 0.000 0.435 1085 V N 0.655 120.265 119.914 -0.507 0.000 2.283 1085 V HA -0.180 3.940 4.120 0.000 0.000 0.243 1085 V C 2.162 178.336 176.094 0.133 0.000 1.039 1085 V CA 1.479 63.669 62.300 -0.183 0.000 1.016 1085 V CB -0.612 31.022 31.823 -0.315 0.000 0.650 1085 V HN 0.230 nan 8.190 nan 0.000 0.449 1086 F N 0.962 120.834 119.950 -0.129 0.000 2.216 1086 F HA -0.117 4.410 4.527 0.000 0.000 0.300 1086 F C 2.685 178.446 175.800 -0.064 0.000 1.085 1086 F CA 1.243 59.205 58.000 -0.064 0.000 1.326 1086 F CB -1.321 37.668 39.000 -0.019 0.000 1.027 1086 F HN 0.105 nan 8.300 nan 0.000 0.497 1087 S N 0.229 115.997 115.700 0.113 0.000 2.383 1087 S HA -0.144 4.326 4.470 0.000 0.000 0.227 1087 S C 2.161 176.787 174.600 0.043 0.000 1.026 1087 S CA 0.899 59.128 58.200 0.048 0.000 0.981 1087 S CB -0.500 62.699 63.200 -0.002 0.000 0.818 1087 S HN 0.386 nan 8.310 nan 0.000 0.472 1088 L N 1.273 122.532 121.223 0.059 0.000 2.072 1088 L HA 0.093 4.433 4.340 0.000 0.000 0.205 1088 L C 2.281 179.182 176.870 0.051 0.000 1.079 1088 L CA 1.333 56.202 54.840 0.048 0.000 0.752 1088 L CB -0.508 41.570 42.059 0.032 0.000 0.906 1088 L HN 0.274 nan 8.230 nan 0.000 0.436 1089 A N -0.281 122.574 122.820 0.058 0.000 2.121 1089 A HA -0.030 4.290 4.320 0.000 0.000 0.218 1089 A C 2.354 179.896 177.584 -0.070 0.000 1.154 1089 A CA 1.193 53.234 52.037 0.007 0.000 0.679 1089 A CB -0.858 18.148 19.000 0.009 0.000 0.795 1089 A HN 0.568 nan 8.150 nan 0.000 0.458 1090 A N 0.456 123.240 122.820 -0.061 0.000 2.070 1090 A HA -0.148 4.172 4.320 0.000 0.000 0.220 1090 A C 1.681 179.227 177.584 -0.063 0.000 1.159 1090 A CA 1.408 53.388 52.037 -0.094 0.000 0.656 1090 A CB -0.449 18.519 19.000 -0.053 0.000 0.800 1090 A HN 0.598 nan 8.150 nan 0.000 0.453 1091 N N -0.634 118.054 118.700 -0.020 0.000 2.412 1091 N HA 0.121 4.861 4.740 0.000 0.000 0.184 1091 N C 1.181 176.683 175.510 -0.015 0.000 1.101 1091 N CA 0.650 53.697 53.050 -0.005 0.000 0.881 1091 N CB 0.229 38.739 38.487 0.038 0.000 0.969 1091 N HN 0.512 nan 8.380 nan 0.000 0.459 1092 L N -0.094 121.112 121.223 -0.028 0.000 2.526 1092 L HA 0.367 4.707 4.340 0.000 0.000 0.210 1092 L C 0.897 177.723 176.870 -0.072 0.000 1.048 1092 L CA 0.281 55.102 54.840 -0.032 0.000 0.852 1092 L CB 0.142 42.201 42.059 0.000 0.000 1.128 1092 L HN -0.000 nan 8.230 nan 0.000 0.482 1093 I N -2.992 117.507 120.570 -0.118 0.000 3.108 1093 I HA 0.769 4.939 4.170 0.000 0.000 0.312 1093 I C -0.310 175.675 176.117 -0.221 0.000 1.095 1093 I CA -1.172 60.032 61.300 -0.161 0.000 1.000 1093 I CB 1.837 39.725 38.000 -0.186 0.000 1.229 1093 I HN -0.178 nan 8.210 nan 0.000 0.454 1094 A N 4.208 126.896 122.820 -0.221 0.000 2.396 1094 A HA 0.597 4.917 4.320 0.000 0.000 0.279 1094 A C -0.302 177.031 177.584 -0.418 0.000 1.165 1094 A CA -0.118 51.784 52.037 -0.225 0.000 0.824 1094 A CB -0.313 18.605 19.000 -0.137 0.000 1.100 1094 A HN 0.510 nan 8.150 nan 0.000 0.516 1095 I N 2.425 122.758 120.570 -0.395 0.000 2.474 1095 I HA 0.222 4.392 4.170 0.000 0.000 0.294 1095 I C -0.305 175.705 176.117 -0.177 0.000 1.005 1095 I CA -0.631 60.348 61.300 -0.535 0.000 1.113 1095 I CB 1.785 39.507 38.000 -0.463 0.000 1.289 1095 I HN 0.629 nan 8.210 nan 0.000 0.436 1096 D N 3.598 123.993 120.400 -0.010 0.000 2.343 1096 D HA 0.080 4.720 4.640 0.000 0.000 0.255 1096 D C 1.082 177.434 176.300 0.086 0.000 1.187 1096 D CA 0.425 54.471 54.000 0.076 0.000 0.875 1096 D CB 1.272 42.165 40.800 0.155 0.000 1.136 1096 D HN 0.448 nan 8.370 nan 0.000 0.469 1097 S N 2.895 118.626 115.700 0.051 0.000 2.387 1097 S HA -0.194 4.276 4.470 0.000 0.000 0.230 1097 S C 1.689 176.338 174.600 0.081 0.000 1.035 1097 S CA 1.108 59.342 58.200 0.057 0.000 1.014 1097 S CB -0.008 63.213 63.200 0.035 0.000 0.836 1097 S HN 0.572 nan 8.310 nan 0.000 0.466 1098 Q N 0.065 119.913 119.800 0.080 0.000 2.096 1098 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 1098 Q C 2.268 178.333 176.000 0.110 0.000 0.982 1098 Q CA 1.477 57.328 55.803 0.080 0.000 0.850 1098 Q CB -0.343 28.434 28.738 0.065 0.000 0.901 1098 Q HN 0.462 nan 8.270 nan 0.000 0.422 1099 V N 0.953 120.960 119.914 0.154 0.000 2.270 1099 V HA -0.254 3.866 4.120 0.000 0.000 0.245 1099 V C 2.321 178.572 176.094 0.261 0.000 1.043 1099 V CA 1.475 63.909 62.300 0.223 0.000 1.014 1099 V CB -0.637 31.378 31.823 0.320 0.000 0.645 1099 V HN 0.275 nan 8.190 nan 0.000 0.447 1100 L N 0.179 121.559 121.223 0.262 0.000 1.994 1100 L HA -0.178 4.162 4.340 0.000 0.000 0.208 1100 L C 2.359 179.318 176.870 0.147 0.000 1.071 1100 L CA 2.318 57.296 54.840 0.230 0.000 0.745 1100 L CB -0.863 41.308 42.059 0.188 0.000 0.892 1100 L HN 0.399 nan 8.230 nan 0.000 0.431 1101 c N -0.028 118.641 118.600 0.116 0.000 2.448 1101 c HA 0.061 4.631 4.570 0.000 0.000 0.280 1101 c C 2.721 176.873 174.090 0.103 0.000 1.398 1101 c CA 0.266 56.649 56.329 0.090 0.000 1.774 1101 c CB -1.986 40.565 42.510 0.069 0.000 1.888 1101 c HN 0.761 nan 8.230 nan 0.000 0.519 1102 G N 0.810 109.677 108.800 0.112 0.000 2.404 1102 G HA2 -0.011 3.949 3.960 0.000 0.000 0.215 1102 G HA3 -0.011 3.949 3.960 0.000 0.000 0.215 1102 G C 1.883 176.869 174.900 0.143 0.000 1.174 1102 G CA 0.969 46.134 45.100 0.108 0.000 0.780 1102 G HN 0.579 nan 8.290 nan 0.000 0.537 1103 A N 0.125 123.035 122.820 0.150 0.000 1.902 1103 A HA 0.078 4.398 4.320 0.000 0.000 0.217 1103 A C 2.606 180.330 177.584 0.233 0.000 1.181 1103 A CA 1.783 53.931 52.037 0.185 0.000 0.623 1103 A CB -0.699 18.424 19.000 0.205 0.000 0.818 1103 A HN 0.246 nan 8.150 nan 0.000 0.443 1104 V N 0.097 120.101 119.914 0.151 0.000 2.287 1104 V HA -0.301 3.819 4.120 0.000 0.000 0.248 1104 V C 2.565 178.744 176.094 0.141 0.000 1.053 1104 V CA 2.549 64.915 62.300 0.111 0.000 1.027 1104 V CB -0.631 31.231 31.823 0.064 0.000 0.646 1104 V HN 0.696 nan 8.190 nan 0.000 0.447 1105 K N -1.183 119.305 120.400 0.147 0.000 2.032 1105 K HA -0.282 4.038 4.320 0.000 0.000 0.209 1105 K C 1.963 178.670 176.600 0.179 0.000 1.048 1105 K CA 2.260 58.629 56.287 0.136 0.000 0.927 1105 K CB -0.410 32.164 32.500 0.122 0.000 0.712 1105 K HN 0.562 nan 8.250 nan 0.000 0.441 1106 W N 1.360 122.685 121.300 0.041 0.000 2.335 1106 W HA -0.226 4.435 4.660 0.000 0.000 0.311 1106 W C 1.372 177.935 176.519 0.073 0.000 1.213 1106 W CA 1.676 59.048 57.345 0.045 0.000 1.274 1106 W CB -0.304 29.175 29.460 0.032 0.000 1.148 1106 W HN 0.052 nan 8.180 nan 0.000 0.498 1107 L N 0.100 121.448 121.223 0.209 0.000 2.012 1107 L HA -0.274 4.066 4.340 0.000 0.000 0.210 1107 L C 2.507 179.440 176.870 0.105 0.000 1.073 1107 L CA 1.797 56.662 54.840 0.041 0.000 0.748 1107 L CB -0.985 41.141 42.059 0.112 0.000 0.891 1107 L HN 0.038 nan 8.230 nan 0.000 0.431 1108 I N -0.628 120.023 120.570 0.134 0.000 2.179 1108 I HA -0.277 3.893 4.170 0.000 0.000 0.242 1108 I C 2.093 178.192 176.117 -0.030 0.000 1.088 1108 I CA 1.048 62.410 61.300 0.104 0.000 1.357 1108 I CB -0.161 37.887 38.000 0.080 0.000 1.051 1108 I HN 0.225 nan 8.210 nan 0.000 0.409 1109 L N -0.252 120.941 121.223 -0.051 0.000 2.418 1109 L HA -0.025 4.315 4.340 0.000 0.000 0.218 1109 L C 1.982 178.758 176.870 -0.157 0.000 1.125 1109 L CA 1.358 56.149 54.840 -0.081 0.000 0.835 1109 L CB -0.966 41.073 42.059 -0.032 0.000 0.953 1109 L HN 0.266 nan 8.230 nan 0.000 0.454 1110 E N -0.639 119.388 120.200 -0.289 0.000 2.332 1110 E HA 0.029 4.379 4.350 0.000 0.000 0.202 1110 E C 1.409 177.762 176.600 -0.412 0.000 0.877 1110 E CA 0.273 56.420 56.400 -0.422 0.000 0.979 1110 E CB 0.545 29.756 29.700 -0.814 0.000 0.969 1110 E HN -0.069 nan 8.360 nan 0.000 0.495 1111 K N 0.192 120.352 120.400 -0.400 0.000 2.358 1111 K HA 0.215 4.535 4.320 0.000 0.000 0.200 1111 K C -0.197 176.328 176.600 -0.126 0.000 1.030 1111 K CA -0.008 56.146 56.287 -0.222 0.000 1.097 1111 K CB 0.861 33.233 32.500 -0.213 0.000 0.862 1111 K HN 0.095 nan 8.250 nan 0.000 0.534 1112 Q N 1.286 120.909 119.800 -0.296 0.000 2.271 1112 Q HA 0.225 4.565 4.340 0.000 0.000 0.258 1112 Q C -0.869 174.892 176.000 -0.398 0.000 0.936 1112 Q CA -0.339 55.080 55.803 -0.639 0.000 0.909 1112 Q CB 1.077 29.272 28.738 -0.905 0.000 1.253 1112 Q HN -0.097 nan 8.270 nan 0.000 0.440 1113 K N 3.834 124.003 120.400 -0.385 0.000 2.090 1113 K HA 0.214 4.534 4.320 0.000 0.000 0.250 1113 K C -1.841 174.615 176.600 -0.241 0.000 1.004 1113 K CA -1.821 54.312 56.287 -0.257 0.000 0.919 1113 K CB 0.719 33.086 32.500 -0.222 0.000 1.045 1113 K HN 0.418 nan 8.250 nan 0.000 0.471 1114 P HA -0.191 nan 4.420 nan 0.000 0.220 1114 P C -0.064 177.166 177.300 -0.117 0.000 1.144 1114 P CA 1.265 64.290 63.100 -0.126 0.000 0.800 1114 P CB 0.060 31.709 31.700 -0.085 0.000 0.772 1115 D N -2.483 117.839 120.400 -0.130 0.000 2.340 1115 D HA 0.131 4.771 4.640 0.000 0.000 0.220 1115 D C 1.469 177.697 176.300 -0.121 0.000 1.039 1115 D CA 0.533 54.486 54.000 -0.078 0.000 0.866 1115 D CB -0.813 39.975 40.800 -0.021 0.000 0.913 1115 D HN 0.225 nan 8.370 nan 0.000 0.523 1116 G N -0.556 108.098 108.800 -0.243 0.000 2.213 1116 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 1116 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 1116 G C 0.246 174.842 174.900 -0.506 0.000 0.991 1116 G CA 0.097 45.019 45.100 -0.297 0.000 0.629 1116 G HN 0.387 nan 8.290 nan 0.000 0.517 1117 V N 1.011 120.529 119.914 -0.662 0.000 2.811 1117 V HA 0.582 4.702 4.120 0.000 0.000 0.302 1117 V C 0.549 176.333 176.094 -0.516 0.000 1.063 1117 V CA 0.007 61.880 62.300 -0.711 0.000 1.088 1117 V CB 0.921 32.271 31.823 -0.787 0.000 0.982 1117 V HN 0.198 nan 8.190 nan 0.000 0.485 1118 F N 2.364 122.197 119.950 -0.195 0.000 2.450 1118 F HA 0.521 5.048 4.527 -0.000 0.000 0.332 1118 F C 0.420 176.179 175.800 -0.068 0.000 1.093 1118 F CA -0.430 57.501 58.000 -0.114 0.000 1.003 1118 F CB 1.686 40.645 39.000 -0.068 0.000 1.151 1118 F HN 0.577 nan 8.300 nan 0.000 0.474 1119 Q N 1.303 121.182 119.800 0.131 0.000 2.345 1119 Q HA 0.529 4.869 4.340 0.000 0.000 0.268 1119 Q C -1.420 174.670 176.000 0.150 0.000 1.054 1119 Q CA -1.144 54.722 55.803 0.104 0.000 0.835 1119 Q CB 2.553 31.309 28.738 0.030 0.000 1.339 1119 Q HN 0.513 nan 8.270 nan 0.000 0.447 1120 E N 1.581 121.890 120.200 0.182 0.000 2.081 1120 E HA 0.155 4.505 4.350 0.000 0.000 0.276 1120 E C -0.852 175.847 176.600 0.166 0.000 0.950 1120 E CA -0.271 56.261 56.400 0.220 0.000 0.776 1120 E CB 0.950 30.832 29.700 0.303 0.000 1.094 1120 E HN 0.613 nan 8.360 nan 0.000 0.402 1121 D N 2.956 123.458 120.400 0.169 0.000 2.389 1121 D HA 0.170 4.810 4.640 0.000 0.000 0.206 1121 D C 0.126 176.512 176.300 0.142 0.000 1.055 1121 D CA 0.367 54.448 54.000 0.136 0.000 0.856 1121 D CB 0.910 41.787 40.800 0.128 0.000 0.957 1121 D HN 0.452 nan 8.370 nan 0.000 0.509 1122 G N 2.070 110.975 108.800 0.175 0.000 4.040 1122 G HA2 0.395 4.355 3.960 0.000 0.000 0.328 1122 G HA3 0.395 4.355 3.960 0.000 0.000 0.328 1122 G C -2.913 172.074 174.900 0.145 0.000 1.503 1122 G CA -1.070 44.121 45.100 0.152 0.000 0.909 1122 G HN -0.197 nan 8.290 nan 0.000 0.495 1123 P HA 0.106 nan 4.420 nan 0.000 0.264 1123 P C 0.911 178.240 177.300 0.048 0.000 1.179 1123 P CA -0.076 63.066 63.100 0.069 0.000 0.763 1123 P CB 0.932 32.635 31.700 0.005 0.000 0.806 1124 V N 1.813 121.741 119.914 0.024 0.000 2.963 1124 V HA 0.080 4.200 4.120 0.000 0.000 0.306 1124 V C 1.478 177.546 176.094 -0.043 0.000 1.077 1124 V CA 0.115 62.416 62.300 0.001 0.000 1.124 1124 V CB -0.129 31.668 31.823 -0.043 0.000 0.987 1124 V HN 0.448 nan 8.190 nan 0.000 0.487 1125 I N 1.025 121.580 120.570 -0.024 0.000 2.286 1125 I HA -0.053 4.117 4.170 0.000 0.000 0.245 1125 I C 1.338 177.364 176.117 -0.153 0.000 1.104 1125 I CA 0.889 62.149 61.300 -0.067 0.000 1.397 1125 I CB -0.308 37.667 38.000 -0.043 0.000 1.072 1125 I HN 0.717 nan 8.210 nan 0.000 0.417 1126 H N 3.213 122.214 119.070 -0.114 0.000 3.092 1126 H HA 0.096 4.652 4.556 0.000 0.000 0.263 1126 H C 0.736 175.926 175.328 -0.230 0.000 1.611 1126 H CA -0.042 55.921 56.048 -0.141 0.000 1.457 1126 H CB 0.516 30.188 29.762 -0.150 0.000 1.731 1126 H HN 0.346 nan 8.280 nan 0.000 0.532 1127 Q N 1.282 120.987 119.800 -0.159 0.000 2.437 1127 Q HA -0.116 4.224 4.340 0.000 0.000 0.210 1127 Q C 1.828 177.683 176.000 -0.240 0.000 0.972 1127 Q CA 0.656 56.321 55.803 -0.231 0.000 0.903 1127 Q CB 0.284 28.909 28.738 -0.187 0.000 0.967 1127 Q HN 0.736 nan 8.270 nan 0.000 0.486 1128 E N 0.309 120.372 120.200 -0.229 0.000 2.427 1128 E HA -0.139 4.211 4.350 0.000 0.000 0.196 1128 E C 1.642 178.070 176.600 -0.286 0.000 1.028 1128 E CA 0.503 56.716 56.400 -0.313 0.000 0.864 1128 E CB -0.246 28.995 29.700 -0.765 0.000 0.813 1128 E HN 0.495 nan 8.360 nan 0.000 0.514 1129 M N 0.208 119.634 119.600 -0.291 0.000 2.502 1129 M HA 0.238 4.718 4.480 0.000 0.000 0.243 1129 M C 1.819 177.877 176.300 -0.404 0.000 1.130 1129 M CA 0.441 55.575 55.300 -0.277 0.000 1.055 1129 M CB -0.268 32.182 32.600 -0.249 0.000 1.457 1129 M HN 0.088 nan 8.290 nan 0.000 0.488 1130 I N -1.934 118.272 120.570 -0.607 0.000 3.875 1130 I HA 0.524 4.694 4.170 0.000 0.000 0.329 1130 I C 0.920 176.855 176.117 -0.304 0.000 1.295 1130 I CA 0.154 60.946 61.300 -0.846 0.000 1.129 1130 I CB -0.885 36.359 38.000 -1.260 0.000 1.008 1130 I HN 0.450 nan 8.210 nan 0.000 0.413 1131 G N 1.911 110.623 108.800 -0.146 0.000 2.564 1131 G HA2 -0.365 3.595 3.960 0.000 0.000 0.273 1131 G HA3 -0.365 3.595 3.960 0.000 0.000 0.273 1131 G C 0.834 175.344 174.900 -0.650 0.000 1.242 1131 G CA 0.193 45.239 45.100 -0.090 0.000 0.951 1131 G HN 0.561 nan 8.290 nan 0.000 0.564 1132 G N -0.810 107.293 108.800 -1.161 0.000 2.479 1132 G HA2 0.027 3.987 3.960 0.000 0.000 0.220 1132 G HA3 0.027 3.987 3.960 0.000 0.000 0.220 1132 G C 1.600 175.720 174.900 -1.299 0.000 1.115 1132 G CA 1.624 45.343 45.100 -2.302 0.000 0.757 1132 G HN 0.978 nan 8.290 nan 0.000 0.560 1133 F N 1.436 120.921 119.950 -0.774 0.000 2.373 1133 F HA 0.022 4.549 4.527 0.000 0.000 0.300 1133 F C 2.377 177.942 175.800 -0.393 0.000 1.080 1133 F CA 0.841 58.601 58.000 -0.399 0.000 1.417 1133 F CB -0.139 38.669 39.000 -0.320 0.000 1.070 1133 F HN 0.127 nan 8.300 nan 0.000 0.546 1134 R N 0.614 120.794 120.500 -0.532 0.000 2.096 1134 R HA -0.181 4.159 4.340 0.000 0.000 0.235 1134 R C 0.661 176.761 176.300 -0.333 0.000 1.127 1134 R CA 0.927 56.763 56.100 -0.440 0.000 0.968 1134 R CB -0.558 29.622 30.300 -0.200 0.000 0.861 1134 R HN 0.172 nan 8.270 nan 0.000 0.440 1135 N N 0.941 119.478 118.700 -0.272 0.000 2.416 1135 N HA -0.058 4.682 4.740 0.000 0.000 0.265 1135 N C 0.335 175.740 175.510 -0.175 0.000 1.195 1135 N CA 0.509 53.480 53.050 -0.133 0.000 0.943 1135 N CB 1.475 39.938 38.487 -0.040 0.000 1.115 1135 N HN 0.175 nan 8.380 nan 0.000 0.481 1136 T N 0.699 115.158 114.554 -0.159 0.000 3.025 1136 T HA -0.119 4.231 4.350 0.000 0.000 0.270 1136 T C 0.895 175.575 174.700 -0.033 0.000 1.126 1136 T CA 0.586 62.603 62.100 -0.139 0.000 1.105 1136 T CB 0.029 68.825 68.868 -0.120 0.000 0.884 1136 T HN 0.433 nan 8.240 nan 0.000 0.522 1137 K N 1.936 122.333 120.400 -0.006 0.000 2.436 1137 K HA -0.024 4.296 4.320 0.000 0.000 0.282 1137 K C -0.149 176.499 176.600 0.080 0.000 1.044 1137 K CA 0.364 56.673 56.287 0.037 0.000 1.028 1137 K CB -0.076 32.448 32.500 0.041 0.000 0.919 1137 K HN 0.413 nan 8.250 nan 0.000 0.474 1138 E N 1.477 121.734 120.200 0.095 0.000 2.513 1138 E HA -0.285 4.065 4.350 0.000 0.000 0.257 1138 E C 0.436 177.152 176.600 0.193 0.000 1.098 1138 E CA 0.444 56.925 56.400 0.134 0.000 0.752 1138 E CB -1.209 28.568 29.700 0.128 0.000 1.324 1138 E HN 0.776 nan 8.360 nan 0.000 0.403 1139 A N -0.034 122.901 122.820 0.193 0.000 2.015 1139 A HA -0.196 4.124 4.320 0.000 0.000 0.219 1139 A C 1.688 179.486 177.584 0.357 0.000 1.163 1139 A CA 1.703 53.929 52.037 0.316 0.000 0.646 1139 A CB 0.012 19.137 19.000 0.208 0.000 0.806 1139 A HN 0.253 nan 8.150 nan 0.000 0.448 1140 D N -0.773 119.788 120.400 0.268 0.000 2.117 1140 D HA -0.116 4.524 4.640 0.000 0.000 0.197 1140 D C 2.005 178.495 176.300 0.317 0.000 0.987 1140 D CA 1.484 55.642 54.000 0.264 0.000 0.829 1140 D CB -0.216 40.742 40.800 0.265 0.000 0.961 1140 D HN 0.241 nan 8.370 nan 0.000 0.460 1141 V N -0.496 119.610 119.914 0.321 0.000 2.591 1141 V HA -0.138 3.982 4.120 0.000 0.000 0.249 1141 V C 2.073 178.298 176.094 0.220 0.000 1.053 1141 V CA 1.815 64.288 62.300 0.288 0.000 1.068 1141 V CB -0.175 31.763 31.823 0.192 0.000 0.689 1141 V HN 0.044 nan 8.190 nan 0.000 0.462 1142 S N 0.223 116.072 115.700 0.248 0.000 2.348 1142 S HA -0.152 4.318 4.470 0.000 0.000 0.221 1142 S C 1.761 176.417 174.600 0.094 0.000 1.033 1142 S CA 2.091 60.442 58.200 0.252 0.000 1.010 1142 S CB -0.488 62.991 63.200 0.466 0.000 0.891 1142 S HN 0.577 nan 8.310 nan 0.000 0.442 1143 L N 1.519 122.751 121.223 0.014 0.000 2.046 1143 L HA -0.067 4.273 4.340 0.000 0.000 0.208 1143 L C 2.295 179.203 176.870 0.063 0.000 1.077 1143 L CA 1.892 56.646 54.840 -0.144 0.000 0.747 1143 L CB -1.313 40.698 42.059 -0.080 0.000 0.896 1143 L HN 0.235 nan 8.230 nan 0.000 0.432 1144 T N -0.232 114.422 114.554 0.167 0.000 2.746 1144 T HA -0.146 4.204 4.350 0.000 0.000 0.267 1144 T C 1.882 176.665 174.700 0.138 0.000 1.039 1144 T CA 1.297 63.549 62.100 0.253 0.000 1.142 1144 T CB -0.464 68.573 68.868 0.281 0.000 0.866 1144 T HN 0.520 nan 8.240 nan 0.000 0.444 1145 A N 0.957 123.827 122.820 0.084 0.000 1.873 1145 A HA 0.023 4.343 4.320 0.000 0.000 0.215 1145 A C 2.007 179.544 177.584 -0.079 0.000 1.186 1145 A CA 1.208 53.231 52.037 -0.023 0.000 0.616 1145 A CB -0.971 17.994 19.000 -0.058 0.000 0.823 1145 A HN 0.480 nan 8.150 nan 0.000 0.442 1146 F N 0.827 120.668 119.950 -0.182 0.000 2.095 1146 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 1146 F C 2.226 177.870 175.800 -0.261 0.000 1.104 1146 F CA 2.191 60.074 58.000 -0.196 0.000 1.232 1146 F CB -0.310 38.592 39.000 -0.165 0.000 0.987 1146 F HN 0.032 nan 8.300 nan 0.000 0.475 1147 V N 0.526 120.313 119.914 -0.211 0.000 2.358 1147 V HA -0.262 3.858 4.120 0.000 0.000 0.246 1147 V C 2.341 178.148 176.094 -0.479 0.000 1.047 1147 V CA 1.601 63.594 62.300 -0.511 0.000 1.035 1147 V CB -0.883 30.381 31.823 -0.933 0.000 0.658 1147 V HN 0.465 nan 8.190 nan 0.000 0.452 1148 L N 0.345 121.399 121.223 -0.282 0.000 2.042 1148 L HA -0.169 4.171 4.340 0.000 0.000 0.210 1148 L C 2.166 178.903 176.870 -0.220 0.000 1.076 1148 L CA 1.945 56.691 54.840 -0.157 0.000 0.749 1148 L CB -0.786 41.237 42.059 -0.060 0.000 0.893 1148 L HN 0.254 nan 8.230 nan 0.000 0.432 1149 I N -0.266 120.142 120.570 -0.270 0.000 2.226 1149 I HA -0.276 3.894 4.170 0.000 0.000 0.245 1149 I C 2.600 178.554 176.117 -0.272 0.000 1.100 1149 I CA 1.236 62.383 61.300 -0.254 0.000 1.374 1149 I CB -0.653 37.238 38.000 -0.181 0.000 1.057 1149 I HN 0.364 nan 8.210 nan 0.000 0.413 1150 A N 0.818 123.384 122.820 -0.424 0.000 1.933 1150 A HA -0.132 4.188 4.320 0.000 0.000 0.218 1150 A C 2.294 179.717 177.584 -0.269 0.000 1.175 1150 A CA 1.329 53.113 52.037 -0.423 0.000 0.628 1150 A CB -0.786 17.846 19.000 -0.614 0.000 0.814 1150 A HN 0.381 nan 8.150 nan 0.000 0.444 1151 L N -1.079 119.996 121.223 -0.247 0.000 2.093 1151 L HA -0.190 4.150 4.340 0.000 0.000 0.208 1151 L C 2.911 179.715 176.870 -0.110 0.000 1.085 1151 L CA 1.110 55.859 54.840 -0.151 0.000 0.755 1151 L CB -0.520 41.467 42.059 -0.120 0.000 0.904 1151 L HN 0.389 nan 8.230 nan 0.000 0.435 1152 Q N 0.467 120.190 119.800 -0.128 0.000 2.050 1152 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 1152 Q C 2.053 178.005 176.000 -0.079 0.000 0.980 1152 Q CA 1.703 57.442 55.803 -0.106 0.000 0.840 1152 Q CB -0.088 28.563 28.738 -0.144 0.000 0.898 1152 Q HN 0.514 nan 8.270 nan 0.000 0.424 1153 E N -0.385 119.763 120.200 -0.086 0.000 2.265 1153 E HA -0.104 4.246 4.350 0.000 0.000 0.196 1153 E C 1.337 177.911 176.600 -0.043 0.000 0.996 1153 E CA 0.810 57.180 56.400 -0.050 0.000 0.832 1153 E CB 0.057 29.725 29.700 -0.052 0.000 0.756 1153 E HN 0.315 nan 8.360 nan 0.000 0.491 1154 A N 0.158 122.943 122.820 -0.058 0.000 2.275 1154 A HA 0.069 4.389 4.320 0.000 0.000 0.212 1154 A C 1.682 179.256 177.584 -0.018 0.000 1.201 1154 A CA -0.040 51.978 52.037 -0.033 0.000 0.843 1154 A CB 0.053 19.028 19.000 -0.041 0.000 0.873 1154 A HN 0.035 nan 8.150 nan 0.000 0.492 1155 R N 0.294 120.779 120.500 -0.025 0.000 2.083 1155 R HA -0.158 4.182 4.340 0.000 0.000 0.237 1155 R C 1.302 177.597 176.300 -0.008 0.000 1.137 1155 R CA 1.700 57.790 56.100 -0.017 0.000 0.951 1155 R CB -0.313 29.972 30.300 -0.025 0.000 0.851 1155 R HN 0.410 nan 8.270 nan 0.000 0.434 1156 D N 0.241 120.638 120.400 -0.006 0.000 2.170 1156 D HA -0.201 4.439 4.640 0.000 0.000 0.193 1156 D C 1.758 178.058 176.300 0.001 0.000 1.004 1156 D CA 1.485 55.484 54.000 -0.002 0.000 0.860 1156 D CB -0.042 40.759 40.800 0.002 0.000 0.931 1156 D HN 0.308 nan 8.370 nan 0.000 0.448 1157 I N -0.744 119.828 120.570 0.004 0.000 2.927 1157 I HA -0.076 4.094 4.170 0.000 0.000 0.268 1157 I C 1.858 177.983 176.117 0.013 0.000 1.153 1157 I CA 0.267 61.572 61.300 0.008 0.000 1.459 1157 I CB 0.450 38.456 38.000 0.011 0.000 1.149 1157 I HN 0.007 nan 8.210 nan 0.000 0.443 1158 c N 0.015 118.623 118.600 0.014 0.000 2.674 1158 c HA 0.048 4.618 4.570 0.000 0.000 0.276 1158 c C 2.495 176.593 174.090 0.014 0.000 1.300 1158 c CA -0.231 56.109 56.329 0.019 0.000 1.732 1158 c CB -0.512 42.013 42.510 0.026 0.000 2.076 1158 c HN 0.463 nan 8.230 nan 0.000 0.548 1159 E N 1.581 121.785 120.200 0.006 0.000 2.118 1159 E HA -0.171 4.179 4.350 0.000 0.000 0.195 1159 E C 2.240 178.843 176.600 0.006 0.000 0.992 1159 E CA 1.515 57.917 56.400 0.004 0.000 0.804 1159 E CB -0.238 29.460 29.700 -0.003 0.000 0.741 1159 E HN 0.692 nan 8.360 nan 0.000 0.458 1160 G N 0.164 108.968 108.800 0.006 0.000 2.422 1160 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 1160 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 1160 G C 1.348 176.254 174.900 0.010 0.000 1.140 1160 G CA 0.498 45.602 45.100 0.006 0.000 0.775 1160 G HN 0.282 nan 8.290 nan 0.000 0.545 1161 Q N -0.684 119.125 119.800 0.015 0.000 2.302 1161 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 1161 Q C 0.078 176.092 176.000 0.022 0.000 0.936 1161 Q CA 0.379 56.194 55.803 0.020 0.000 0.886 1161 Q CB 0.847 29.600 28.738 0.026 0.000 0.986 1161 Q HN 0.325 nan 8.270 nan 0.000 0.487 1162 V N 1.766 121.693 119.914 0.022 0.000 2.315 1162 V HA 0.134 4.254 4.120 0.000 0.000 0.265 1162 V C 0.237 176.340 176.094 0.015 0.000 1.019 1162 V CA -0.350 61.964 62.300 0.023 0.000 0.824 1162 V CB 0.686 32.529 31.823 0.033 0.000 1.072 1162 V HN 0.272 nan 8.190 nan 0.000 0.448 1163 N N 1.730 120.437 118.700 0.011 0.000 2.585 1163 N HA -0.137 4.603 4.740 0.000 0.000 0.188 1163 N C 1.913 177.424 175.510 0.003 0.000 1.102 1163 N CA 1.089 54.142 53.050 0.005 0.000 0.920 1163 N CB 0.258 38.747 38.487 0.004 0.000 0.963 1163 N HN 0.731 nan 8.380 nan 0.000 0.447 1164 S N 0.070 115.774 115.700 0.006 0.000 2.558 1164 S HA 0.019 4.489 4.470 0.000 0.000 0.217 1164 S C 1.748 176.352 174.600 0.006 0.000 0.975 1164 S CA -0.152 58.049 58.200 0.003 0.000 0.912 1164 S CB -0.005 63.197 63.200 0.003 0.000 0.776 1164 S HN 0.135 nan 8.310 nan 0.000 0.526 1165 L N 3.060 124.290 121.223 0.012 0.000 1.989 1165 L HA 0.104 4.444 4.340 0.000 0.000 0.211 1165 L C -1.078 175.795 176.870 0.006 0.000 1.071 1165 L CA 1.936 56.785 54.840 0.015 0.000 0.749 1165 L CB -1.552 40.514 42.059 0.011 0.000 0.890 1165 L HN 0.168 nan 8.230 nan 0.000 0.431 1166 P HA -0.102 nan 4.420 nan 0.000 0.216 1166 P C 1.627 178.919 177.300 -0.014 0.000 1.150 1166 P CA 1.783 64.875 63.100 -0.012 0.000 0.837 1166 P CB -0.394 31.298 31.700 -0.015 0.000 0.786 1167 G N -0.525 108.267 108.800 -0.013 0.000 2.402 1167 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 1167 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 1167 G C 1.859 176.745 174.900 -0.023 0.000 1.162 1167 G CA 1.123 46.211 45.100 -0.020 0.000 0.777 1167 G HN 0.357 nan 8.290 nan 0.000 0.539 1168 S N 0.276 115.969 115.700 -0.012 0.000 2.368 1168 S HA -0.074 4.396 4.470 0.000 0.000 0.225 1168 S C 2.418 177.033 174.600 0.025 0.000 1.030 1168 S CA 1.195 59.389 58.200 -0.008 0.000 0.999 1168 S CB -0.297 62.931 63.200 0.048 0.000 0.844 1168 S HN 0.356 nan 8.310 nan 0.000 0.459 1169 I N 3.009 123.600 120.570 0.034 0.000 2.179 1169 I HA -0.208 3.962 4.170 0.000 0.000 0.242 1169 I C 2.718 178.832 176.117 -0.005 0.000 1.088 1169 I CA 1.565 62.880 61.300 0.026 0.000 1.357 1169 I CB -0.642 37.352 38.000 -0.011 0.000 1.051 1169 I HN 0.582 nan 8.210 nan 0.000 0.409 1170 N N 1.195 119.882 118.700 -0.021 0.000 2.166 1170 N HA -0.237 4.503 4.740 0.000 0.000 0.186 1170 N C 1.783 177.276 175.510 -0.029 0.000 1.019 1170 N CA 1.383 54.413 53.050 -0.032 0.000 0.856 1170 N CB -0.091 38.377 38.487 -0.031 0.000 0.993 1170 N HN 0.158 nan 8.380 nan 0.000 0.426 1171 K N 1.047 121.428 120.400 -0.032 0.000 2.103 1171 K HA 0.124 4.444 4.320 0.000 0.000 0.204 1171 K C 2.125 178.714 176.600 -0.019 0.000 1.052 1171 K CA 1.073 57.337 56.287 -0.039 0.000 0.945 1171 K CB -0.833 31.620 32.500 -0.079 0.000 0.722 1171 K HN 0.343 nan 8.250 nan 0.000 0.443 1172 A N 0.565 123.377 122.820 -0.013 0.000 1.883 1172 A HA -0.102 4.218 4.320 0.000 0.000 0.217 1172 A C 2.430 180.057 177.584 0.073 0.000 1.186 1172 A CA 2.219 54.286 52.037 0.050 0.000 0.624 1172 A CB -1.192 17.907 19.000 0.164 0.000 0.822 1172 A HN 0.371 nan 8.150 nan 0.000 0.444 1173 G N -0.565 108.238 108.800 0.004 0.000 2.442 1173 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 1173 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 1173 G C 1.424 176.282 174.900 -0.070 0.000 1.141 1173 G CA 1.064 46.129 45.100 -0.058 0.000 0.763 1173 G HN 0.680 nan 8.290 nan 0.000 0.554 1174 E N -0.782 119.399 120.200 -0.031 0.000 2.072 1174 E HA -0.134 4.216 4.350 0.000 0.000 0.191 1174 E C 2.073 178.667 176.600 -0.009 0.000 0.985 1174 E CA 0.828 57.208 56.400 -0.033 0.000 0.801 1174 E CB -0.251 29.445 29.700 -0.008 0.000 0.750 1174 E HN 0.560 nan 8.360 nan 0.000 0.452 1175 Y N 1.692 121.954 120.300 -0.063 0.000 2.128 1175 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 1175 Y C 1.916 177.796 175.900 -0.034 0.000 1.154 1175 Y CA 1.451 59.526 58.100 -0.041 0.000 1.149 1175 Y CB -0.219 38.218 38.460 -0.037 0.000 0.976 1175 Y HN -0.055 nan 8.280 nan 0.000 0.505 1176 L N -0.098 121.101 121.223 -0.040 0.000 2.046 1176 L HA -0.224 4.116 4.340 0.000 0.000 0.208 1176 L C 2.533 179.281 176.870 -0.205 0.000 1.077 1176 L CA 1.923 56.695 54.840 -0.113 0.000 0.747 1176 L CB -0.681 41.336 42.059 -0.070 0.000 0.896 1176 L HN 0.278 nan 8.230 nan 0.000 0.432 1177 E N 0.282 120.315 120.200 -0.279 0.000 2.058 1177 E HA -0.242 4.108 4.350 0.000 0.000 0.194 1177 E C 2.226 178.694 176.600 -0.219 0.000 0.997 1177 E CA 1.228 57.364 56.400 -0.439 0.000 0.801 1177 E CB -0.042 29.435 29.700 -0.372 0.000 0.746 1177 E HN 0.466 nan 8.360 nan 0.000 0.450 1178 A N 0.229 122.955 122.820 -0.156 0.000 2.070 1178 A HA -0.130 4.190 4.320 0.000 0.000 0.220 1178 A C 1.998 179.511 177.584 -0.117 0.000 1.159 1178 A CA 1.766 53.741 52.037 -0.103 0.000 0.656 1178 A CB -0.086 18.843 19.000 -0.119 0.000 0.800 1178 A HN 0.309 nan 8.150 nan 0.000 0.453 1179 S N -2.823 112.766 115.700 -0.185 0.000 2.603 1179 S HA 0.169 4.639 4.470 0.000 0.000 0.232 1179 S C 1.260 175.856 174.600 -0.007 0.000 1.016 1179 S CA -0.047 58.069 58.200 -0.139 0.000 0.976 1179 S CB -0.477 62.545 63.200 -0.296 0.000 0.921 1179 S HN 0.460 nan 8.310 nan 0.000 0.516 1180 Y N 2.980 123.217 120.300 -0.105 0.000 2.070 1180 Y HA -0.080 4.470 4.550 0.000 0.000 0.280 1180 Y C 1.898 177.845 175.900 0.078 0.000 1.148 1180 Y CA 1.321 59.405 58.100 -0.027 0.000 1.125 1180 Y CB -0.505 37.897 38.460 -0.098 0.000 0.975 1180 Y HN 0.172 nan 8.280 nan 0.000 0.492 1181 L N 0.392 121.724 121.223 0.182 0.000 2.079 1181 L HA -0.268 4.072 4.340 0.000 0.000 0.210 1181 L C 1.649 178.518 176.870 -0.002 0.000 1.081 1181 L CA 1.823 56.719 54.840 0.093 0.000 0.752 1181 L CB -1.533 40.620 42.059 0.157 0.000 0.896 1181 L HN 0.346 nan 8.230 nan 0.000 0.433 1182 N N -1.198 117.501 118.700 -0.001 0.000 2.461 1182 N HA 0.035 4.775 4.740 0.000 0.000 0.188 1182 N C 0.230 175.722 175.510 -0.030 0.000 1.134 1182 N CA -0.273 52.770 53.050 -0.012 0.000 0.878 1182 N CB 0.114 38.599 38.487 -0.003 0.000 0.972 1182 N HN 0.230 nan 8.380 nan 0.000 0.456 1183 L N 1.094 122.276 121.223 -0.069 0.000 2.456 1183 L HA 0.000 4.340 4.340 0.000 0.000 0.272 1183 L C 1.308 178.155 176.870 -0.039 0.000 1.189 1183 L CA 0.060 54.865 54.840 -0.059 0.000 0.846 1183 L CB 0.699 42.686 42.059 -0.120 0.000 1.111 1183 L HN 0.188 nan 8.230 nan 0.000 0.475 1184 Q N 1.705 121.505 119.800 0.000 0.000 2.402 1184 Q HA 0.176 4.516 4.340 0.000 0.000 0.231 1184 Q C 0.311 176.333 176.000 0.036 0.000 0.888 1184 Q CA 0.421 56.230 55.803 0.011 0.000 0.938 1184 Q CB 0.534 29.283 28.738 0.019 0.000 1.086 1184 Q HN 0.519 nan 8.270 nan 0.000 0.543 1185 R N 1.819 122.360 120.500 0.068 0.000 2.298 1185 R HA 0.105 4.445 4.340 0.000 0.000 0.310 1185 R C -1.689 174.704 176.300 0.156 0.000 1.068 1185 R CA -1.481 54.692 56.100 0.122 0.000 0.957 1185 R CB 0.693 31.094 30.300 0.169 0.000 1.003 1185 R HN -0.076 nan 8.270 nan 0.000 0.454 1186 P HA -0.181 nan 4.420 nan 0.000 0.218 1186 P C 0.736 178.240 177.300 0.340 0.000 1.149 1186 P CA 1.016 64.262 63.100 0.243 0.000 0.817 1186 P CB -0.000 31.806 31.700 0.178 0.000 0.785 1187 Y N 0.230 120.652 120.300 0.204 0.000 2.163 1187 Y HA -0.181 4.368 4.550 -0.000 0.000 0.288 1187 Y C 2.150 178.145 175.900 0.158 0.000 1.136 1187 Y CA 1.984 60.201 58.100 0.195 0.000 1.147 1187 Y CB -1.047 37.505 38.460 0.153 0.000 0.987 1187 Y HN -0.146 nan 8.280 nan 0.000 0.509 1188 T N -0.331 114.362 114.554 0.232 0.000 2.867 1188 T HA -0.133 4.217 4.350 0.000 0.000 0.268 1188 T C 1.971 176.717 174.700 0.077 0.000 1.057 1188 T CA 1.438 63.609 62.100 0.119 0.000 1.136 1188 T CB -0.505 68.477 68.868 0.191 0.000 0.874 1188 T HN 0.214 nan 8.240 nan 0.000 0.466 1189 V N 1.413 121.400 119.914 0.121 0.000 2.515 1189 V HA -0.111 4.009 4.120 0.000 0.000 0.250 1189 V C 2.717 179.006 176.094 0.326 0.000 1.058 1189 V CA 1.568 63.972 62.300 0.172 0.000 1.064 1189 V CB -0.967 30.949 31.823 0.155 0.000 0.675 1189 V HN 0.499 nan 8.190 nan 0.000 0.461 1190 A N -0.165 122.732 122.820 0.128 0.000 1.854 1190 A HA -0.144 4.176 4.320 0.000 0.000 0.214 1190 A C 2.224 179.768 177.584 -0.067 0.000 1.192 1190 A CA 1.841 53.840 52.037 -0.062 0.000 0.611 1190 A CB -0.505 18.360 19.000 -0.225 0.000 0.832 1190 A HN 0.451 nan 8.150 nan 0.000 0.442 1191 I N -0.497 119.903 120.570 -0.284 0.000 2.226 1191 I HA -0.215 3.955 4.170 0.000 0.000 0.245 1191 I C 2.588 178.554 176.117 -0.251 0.000 1.100 1191 I CA 1.375 62.366 61.300 -0.515 0.000 1.374 1191 I CB -0.092 37.446 38.000 -0.770 0.000 1.057 1191 I HN 0.316 nan 8.210 nan 0.000 0.413 1192 A N 0.276 123.055 122.820 -0.070 0.000 2.014 1192 A HA -0.025 4.295 4.320 0.000 0.000 0.218 1192 A C 2.279 179.805 177.584 -0.096 0.000 1.163 1192 A CA 1.303 53.335 52.037 -0.008 0.000 0.652 1192 A CB -1.293 17.821 19.000 0.189 0.000 0.808 1192 A HN 0.529 nan 8.150 nan 0.000 0.449 1193 G N -1.254 107.566 108.800 0.033 0.000 2.421 1193 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 1193 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 1193 G C 1.540 176.234 174.900 -0.344 0.000 1.171 1193 G CA 1.255 46.222 45.100 -0.220 0.000 0.775 1193 G HN 0.518 nan 8.290 nan 0.000 0.543 1194 Y N 2.229 122.342 120.300 -0.312 0.000 2.181 1194 Y HA -0.008 4.541 4.550 -0.000 0.000 0.288 1194 Y C 2.889 178.656 175.900 -0.222 0.000 1.146 1194 Y CA 1.033 58.989 58.100 -0.240 0.000 1.164 1194 Y CB -0.707 37.704 38.460 -0.082 0.000 0.982 1194 Y HN 0.250 nan 8.280 nan 0.000 0.515 1195 A N -0.260 122.342 122.820 -0.363 0.000 1.933 1195 A HA -0.162 4.158 4.320 0.000 0.000 0.218 1195 A C 2.129 179.494 177.584 -0.365 0.000 1.175 1195 A CA 1.784 53.580 52.037 -0.402 0.000 0.628 1195 A CB -1.034 17.810 19.000 -0.260 0.000 0.814 1195 A HN 0.438 nan 8.150 nan 0.000 0.444 1196 L N -0.650 120.351 121.223 -0.371 0.000 2.093 1196 L HA -0.024 4.316 4.340 0.000 0.000 0.208 1196 L C 2.901 179.577 176.870 -0.323 0.000 1.085 1196 L CA 1.682 56.295 54.840 -0.380 0.000 0.755 1196 L CB -1.144 40.590 42.059 -0.542 0.000 0.904 1196 L HN 0.402 nan 8.230 nan 0.000 0.435 1197 A N -0.987 121.629 122.820 -0.340 0.000 1.930 1197 A HA -0.142 4.178 4.320 0.000 0.000 0.217 1197 A C 2.281 179.716 177.584 -0.248 0.000 1.175 1197 A CA 1.293 53.171 52.037 -0.265 0.000 0.627 1197 A CB -0.653 18.210 19.000 -0.228 0.000 0.815 1197 A HN 0.382 nan 8.150 nan 0.000 0.443 1198 L N -1.871 119.137 121.223 -0.359 0.000 2.201 1198 L HA -0.107 4.233 4.340 0.000 0.000 0.212 1198 L C 2.444 179.184 176.870 -0.215 0.000 1.105 1198 L CA 1.032 55.679 54.840 -0.322 0.000 0.775 1198 L CB -0.254 41.528 42.059 -0.461 0.000 0.913 1198 L HN 0.352 nan 8.230 nan 0.000 0.440 1199 M N -0.591 118.879 119.600 -0.216 0.000 2.556 1199 M HA 0.038 4.519 4.480 0.000 0.000 0.245 1199 M C 0.621 176.844 176.300 -0.127 0.000 1.128 1199 M CA 0.430 55.633 55.300 -0.161 0.000 1.069 1199 M CB -0.240 32.255 32.600 -0.175 0.000 1.469 1199 M HN 0.119 nan 8.290 nan 0.000 0.494 1200 N N -0.094 118.526 118.700 -0.132 0.000 2.741 1200 N HA -0.220 4.520 4.740 0.000 0.000 0.251 1200 N C 0.115 175.576 175.510 -0.083 0.000 1.112 1200 N CA 0.904 53.898 53.050 -0.095 0.000 0.750 1200 N CB -1.020 37.427 38.487 -0.066 0.000 1.119 1200 N HN 0.479 nan 8.380 nan 0.000 0.561 1201 K N -0.235 120.095 120.400 -0.117 0.000 2.358 1201 K HA 0.158 4.478 4.320 0.000 0.000 0.197 1201 K C 0.589 177.150 176.600 -0.065 0.000 1.025 1201 K CA -0.328 55.906 56.287 -0.088 0.000 1.104 1201 K CB 0.445 32.853 32.500 -0.153 0.000 0.855 1201 K HN -0.020 nan 8.250 nan 0.000 0.531 1202 L N 3.568 124.713 121.223 -0.130 0.000 2.376 1202 L HA 0.033 4.373 4.340 0.000 0.000 0.250 1202 L C 0.014 176.877 176.870 -0.011 0.000 1.335 1202 L CA 0.460 55.223 54.840 -0.129 0.000 1.214 1202 L CB -1.010 40.886 42.059 -0.273 0.000 1.395 1202 L HN 0.120 nan 8.230 nan 0.000 0.424 1203 E N -0.555 119.699 120.200 0.090 0.000 2.450 1203 E HA 0.336 4.686 4.350 0.000 0.000 0.248 1203 E C 0.238 176.847 176.600 0.015 0.000 0.930 1203 E CA -0.886 55.542 56.400 0.048 0.000 0.854 1203 E CB 0.391 30.106 29.700 0.025 0.000 1.355 1203 E HN -0.061 nan 8.360 nan 0.000 0.402 1204 E N 0.370 120.556 120.200 -0.023 0.000 2.786 1204 E HA -0.261 4.089 4.350 0.000 0.000 0.237 1204 E C -0.808 175.729 176.600 -0.105 0.000 0.950 1204 E CA 2.949 59.315 56.400 -0.057 0.000 1.380 1204 E CB -2.068 27.588 29.700 -0.073 0.000 1.351 1204 E HN 0.494 nan 8.360 nan 0.000 0.484 1205 P HA -0.111 nan 4.420 nan 0.000 0.213 1205 P C 1.509 178.738 177.300 -0.119 0.000 1.170 1205 P CA 1.791 64.717 63.100 -0.290 0.000 0.889 1205 P CB -0.389 30.992 31.700 -0.532 0.000 0.782 1206 Y N -0.889 119.505 120.300 0.156 0.000 2.256 1206 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 1206 Y C 2.405 178.497 175.900 0.321 0.000 1.155 1206 Y CA -0.115 58.157 58.100 0.286 0.000 1.203 1206 Y CB -1.225 37.234 38.460 -0.001 0.000 0.980 1206 Y HN -0.109 nan 8.280 nan 0.000 0.530 1207 L N 0.594 121.984 121.223 0.278 0.000 1.994 1207 L HA -0.199 4.141 4.340 0.000 0.000 0.208 1207 L C 2.677 179.748 176.870 0.334 0.000 1.071 1207 L CA 2.624 57.633 54.840 0.281 0.000 0.745 1207 L CB -1.270 40.882 42.059 0.155 0.000 0.892 1207 L HN 0.412 nan 8.230 nan 0.000 0.431 1208 T N -2.783 111.897 114.554 0.211 0.000 2.951 1208 T HA -0.195 4.155 4.350 0.000 0.000 0.268 1208 T C 1.975 176.784 174.700 0.181 0.000 1.073 1208 T CA 1.343 63.541 62.100 0.162 0.000 1.134 1208 T CB -0.273 68.645 68.868 0.083 0.000 0.884 1208 T HN 0.270 nan 8.240 nan 0.000 0.479 1209 K N 0.601 121.146 120.400 0.241 0.000 2.026 1209 K HA -0.022 4.298 4.320 0.000 0.000 0.208 1209 K C 1.864 178.638 176.600 0.290 0.000 1.048 1209 K CA 1.497 57.911 56.287 0.212 0.000 0.929 1209 K CB -1.050 31.593 32.500 0.239 0.000 0.713 1209 K HN 0.428 nan 8.250 nan 0.000 0.439 1210 F N 0.993 121.153 119.950 0.350 0.000 2.075 1210 F HA -0.094 4.433 4.527 0.000 0.000 0.297 1210 F C 1.607 177.703 175.800 0.494 0.000 1.113 1210 F CA 1.682 59.959 58.000 0.461 0.000 1.218 1210 F CB -0.423 38.850 39.000 0.455 0.000 0.984 1210 F HN 0.020 nan 8.300 nan 0.000 0.472 1211 L N 0.388 121.742 121.223 0.219 0.000 2.046 1211 L HA -0.235 4.105 4.340 0.000 0.000 0.208 1211 L C 1.865 178.636 176.870 -0.165 0.000 1.077 1211 L CA 1.934 56.775 54.840 0.002 0.000 0.747 1211 L CB -0.925 41.213 42.059 0.132 0.000 0.896 1211 L HN 0.210 nan 8.230 nan 0.000 0.432 1212 N N -1.372 117.286 118.700 -0.069 0.000 2.571 1212 N HA -0.098 4.642 4.740 0.000 0.000 0.189 1212 N C 1.144 176.531 175.510 -0.205 0.000 1.154 1212 N CA 0.655 53.630 53.050 -0.124 0.000 0.907 1212 N CB 0.151 38.611 38.487 -0.046 0.000 0.977 1212 N HN 0.223 nan 8.380 nan 0.000 0.449 1213 T N -0.266 114.132 114.554 -0.260 0.000 3.065 1213 T HA 0.205 4.555 4.350 0.000 0.000 0.252 1213 T C 0.702 174.981 174.700 -0.701 0.000 1.099 1213 T CA -0.136 61.778 62.100 -0.310 0.000 1.063 1213 T CB 0.179 69.003 68.868 -0.072 0.000 0.948 1213 T HN 0.207 nan 8.240 nan 0.000 0.506 1214 A N 1.603 123.758 122.820 -1.109 0.000 2.322 1214 A HA 0.491 4.811 4.320 0.000 0.000 0.269 1214 A C 0.172 177.306 177.584 -0.750 0.000 1.094 1214 A CA -0.360 50.808 52.037 -1.448 0.000 0.807 1214 A CB 0.455 18.230 19.000 -2.041 0.000 1.047 1214 A HN 0.203 nan 8.150 nan 0.000 0.487 1215 K N 1.181 121.202 120.400 -0.632 0.000 2.211 1215 K HA 0.266 4.586 4.320 0.000 0.000 0.275 1215 K C -0.866 175.510 176.600 -0.374 0.000 1.024 1215 K CA -0.367 55.676 56.287 -0.405 0.000 0.887 1215 K CB 0.708 33.011 32.500 -0.329 0.000 1.084 1215 K HN 0.728 nan 8.250 nan 0.000 0.463 1216 D N 2.010 122.250 120.400 -0.267 0.000 2.983 1216 D HA -0.223 4.417 4.640 0.000 0.000 0.225 1216 D C 0.149 176.321 176.300 -0.214 0.000 1.174 1216 D CA 0.995 54.876 54.000 -0.199 0.000 0.831 1216 D CB -0.897 39.807 40.800 -0.160 0.000 1.104 1216 D HN 0.854 nan 8.370 nan 0.000 0.421 1217 R N -0.394 119.928 120.500 -0.296 0.000 3.741 1217 R HA -0.315 4.025 4.340 0.000 0.000 0.292 1217 R C 0.601 176.770 176.300 -0.218 0.000 1.176 1217 R CA 1.882 57.812 56.100 -0.282 0.000 0.794 1217 R CB -1.986 28.226 30.300 -0.146 0.000 1.213 1217 R HN 0.786 nan 8.270 nan 0.000 0.494 1218 N N -1.177 117.347 118.700 -0.293 0.000 2.118 1218 N HA 0.032 4.772 4.740 0.000 0.000 0.226 1218 N C -0.262 175.045 175.510 -0.338 0.000 1.305 1218 N CA -0.467 52.472 53.050 -0.185 0.000 0.890 1218 N CB 0.619 39.037 38.487 -0.114 0.000 1.118 1218 N HN 0.320 nan 8.380 nan 0.000 0.511 1219 R N -0.583 119.584 120.500 -0.555 0.000 2.634 1219 R HA 0.179 4.519 4.340 0.000 0.000 0.263 1219 R C -2.010 174.015 176.300 -0.459 0.000 1.060 1219 R CA -0.807 54.929 56.100 -0.607 0.000 0.898 1219 R CB 0.575 29.934 30.300 -1.569 0.000 1.253 1219 R HN 0.037 nan 8.270 nan 0.000 0.461 1220 W N 2.912 124.023 121.300 -0.315 0.000 2.289 1220 W HA 0.263 4.923 4.660 0.000 0.000 0.342 1220 W C -0.235 176.232 176.519 -0.086 0.000 0.958 1220 W CA -0.267 56.982 57.345 -0.160 0.000 1.492 1220 W CB 1.354 30.770 29.460 -0.073 0.000 1.336 1220 W HN 0.647 nan 8.180 nan 0.000 0.371 1221 E N 2.374 122.555 120.200 -0.033 0.000 2.204 1221 E HA 0.281 4.631 4.350 0.000 0.000 0.276 1221 E C -0.733 175.911 176.600 0.074 0.000 0.974 1221 E CA -0.274 56.143 56.400 0.028 0.000 0.815 1221 E CB 1.611 31.266 29.700 -0.074 0.000 1.119 1221 E HN 0.326 nan 8.360 nan 0.000 0.393 1222 E N 4.173 124.453 120.200 0.134 0.000 2.210 1222 E HA 0.308 4.658 4.350 0.000 0.000 0.266 1222 E C -2.381 174.272 176.600 0.088 0.000 0.883 1222 E CA -2.402 54.072 56.400 0.124 0.000 0.761 1222 E CB 1.979 31.797 29.700 0.196 0.000 1.156 1222 E HN 0.448 nan 8.360 nan 0.000 0.412 1223 P HA -0.053 nan 4.420 nan 0.000 0.264 1223 P C 0.623 177.935 177.300 0.020 0.000 1.193 1223 P CA 0.603 63.724 63.100 0.034 0.000 0.763 1223 P CB 0.472 32.184 31.700 0.020 0.000 0.810 1224 G N 2.522 111.333 108.800 0.018 0.000 2.203 1224 G HA2 -0.226 3.734 3.960 0.000 0.000 0.263 1224 G HA3 -0.226 3.734 3.960 0.000 0.000 0.263 1224 G C 0.170 175.035 174.900 -0.059 0.000 1.012 1224 G CA -0.088 45.005 45.100 -0.011 0.000 0.749 1224 G HN 0.603 nan 8.290 nan 0.000 0.512 1225 Q N -0.551 119.224 119.800 -0.041 0.000 2.831 1225 Q HA 0.293 4.633 4.340 0.000 0.000 0.366 1225 Q C 1.288 177.293 176.000 0.008 0.000 0.899 1225 Q CA -0.006 55.704 55.803 -0.155 0.000 0.987 1225 Q CB 0.769 29.392 28.738 -0.193 0.000 1.382 1225 Q HN 0.737 nan 8.270 nan 0.000 0.403 1226 Q N 1.166 120.998 119.800 0.052 0.000 2.047 1226 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 1226 Q C 1.374 177.496 176.000 0.204 0.000 1.005 1226 Q CA 1.911 57.807 55.803 0.154 0.000 0.866 1226 Q CB 0.098 28.928 28.738 0.152 0.000 0.938 1226 Q HN 0.564 nan 8.270 nan 0.000 0.414 1227 L N -0.684 120.654 121.223 0.191 0.000 2.141 1227 L HA -0.176 4.164 4.340 0.000 0.000 0.209 1227 L C 2.388 179.468 176.870 0.351 0.000 1.094 1227 L CA 0.758 55.759 54.840 0.269 0.000 0.763 1227 L CB -0.616 41.639 42.059 0.326 0.000 0.908 1227 L HN 0.365 nan 8.230 nan 0.000 0.437 1228 Y N 0.746 121.142 120.300 0.161 0.000 2.224 1228 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 1228 Y C 2.566 178.653 175.900 0.312 0.000 1.146 1228 Y CA 0.625 58.836 58.100 0.185 0.000 1.182 1228 Y CB -0.856 37.650 38.460 0.077 0.000 0.983 1228 Y HN 0.307 nan 8.280 nan 0.000 0.524 1229 N N -0.373 118.599 118.700 0.454 0.000 2.216 1229 N HA -0.110 4.630 4.740 0.000 0.000 0.183 1229 N C 2.089 177.895 175.510 0.494 0.000 1.017 1229 N CA 1.038 54.362 53.050 0.457 0.000 0.861 1229 N CB -0.627 38.135 38.487 0.457 0.000 0.986 1229 N HN 0.157 nan 8.380 nan 0.000 0.428 1230 V N 1.670 121.796 119.914 0.352 0.000 2.307 1230 V HA -0.181 3.939 4.120 0.000 0.000 0.245 1230 V C 2.440 178.596 176.094 0.104 0.000 1.045 1230 V CA 1.589 63.985 62.300 0.160 0.000 1.024 1230 V CB -0.480 31.244 31.823 -0.165 0.000 0.651 1230 V HN 0.374 nan 8.190 nan 0.000 0.449 1231 E N 0.487 120.763 120.200 0.126 0.000 2.038 1231 E HA -0.265 4.085 4.350 0.000 0.000 0.195 1231 E C 2.241 178.953 176.600 0.187 0.000 1.000 1231 E CA 1.681 58.156 56.400 0.125 0.000 0.803 1231 E CB -0.242 29.637 29.700 0.298 0.000 0.750 1231 E HN 0.520 nan 8.360 nan 0.000 0.448 1232 A N 0.378 123.410 122.820 0.353 0.000 1.908 1232 A HA -0.173 4.148 4.320 0.000 0.000 0.218 1232 A C 2.397 180.063 177.584 0.138 0.000 1.181 1232 A CA 2.208 54.411 52.037 0.276 0.000 0.627 1232 A CB -1.031 18.180 19.000 0.353 0.000 0.818 1232 A HN 0.398 nan 8.150 nan 0.000 0.445 1233 T N -0.066 114.611 114.554 0.206 0.000 2.962 1233 T HA -0.065 4.285 4.350 0.000 0.000 0.270 1233 T C 2.136 176.854 174.700 0.030 0.000 1.088 1233 T CA 1.441 63.644 62.100 0.173 0.000 1.127 1233 T CB -0.204 68.904 68.868 0.400 0.000 0.883 1233 T HN 0.466 nan 8.240 nan 0.000 0.493 1234 S N 0.322 116.008 115.700 -0.023 0.000 2.357 1234 S HA 0.002 4.472 4.470 0.000 0.000 0.221 1234 S C 1.694 176.144 174.600 -0.251 0.000 1.031 1234 S CA 0.721 58.826 58.200 -0.158 0.000 0.982 1234 S CB -0.453 62.601 63.200 -0.244 0.000 0.853 1234 S HN 0.573 nan 8.310 nan 0.000 0.458 1235 Y N 1.799 121.976 120.300 -0.205 0.000 2.165 1235 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 1235 Y C 2.736 178.428 175.900 -0.346 0.000 1.155 1235 Y CA 0.892 58.790 58.100 -0.337 0.000 1.164 1235 Y CB -0.421 37.936 38.460 -0.171 0.000 0.978 1235 Y HN 0.295 nan 8.280 nan 0.000 0.513 1236 A N -0.222 122.496 122.820 -0.169 0.000 1.902 1236 A HA -0.213 4.107 4.320 0.000 0.000 0.217 1236 A C 2.096 179.599 177.584 -0.136 0.000 1.181 1236 A CA 1.685 53.533 52.037 -0.314 0.000 0.623 1236 A CB -1.011 17.180 19.000 -1.349 0.000 0.818 1236 A HN 0.439 nan 8.150 nan 0.000 0.443 1237 L N -0.233 120.907 121.223 -0.138 0.000 2.083 1237 L HA -0.086 4.254 4.340 0.000 0.000 0.209 1237 L C 2.195 179.026 176.870 -0.065 0.000 1.083 1237 L CA 1.601 56.411 54.840 -0.050 0.000 0.752 1237 L CB -0.649 41.388 42.059 -0.037 0.000 0.899 1237 L HN 0.403 nan 8.230 nan 0.000 0.433 1238 L N -0.850 120.254 121.223 -0.198 0.000 2.093 1238 L HA -0.134 4.206 4.340 0.000 0.000 0.208 1238 L C 2.645 179.483 176.870 -0.053 0.000 1.085 1238 L CA 1.037 55.722 54.840 -0.257 0.000 0.755 1238 L CB -0.852 40.725 42.059 -0.803 0.000 0.904 1238 L HN 0.359 nan 8.230 nan 0.000 0.435 1239 A N 0.276 123.094 122.820 -0.003 0.000 1.877 1239 A HA -0.179 4.141 4.320 0.000 0.000 0.216 1239 A C 2.238 179.813 177.584 -0.015 0.000 1.186 1239 A CA 1.446 53.528 52.037 0.074 0.000 0.620 1239 A CB -0.765 18.125 19.000 -0.183 0.000 0.822 1239 A HN 0.338 nan 8.150 nan 0.000 0.443 1240 L N -0.660 120.584 121.223 0.034 0.000 2.079 1240 L HA -0.202 4.138 4.340 0.000 0.000 0.210 1240 L C 2.582 179.396 176.870 -0.093 0.000 1.081 1240 L CA 1.068 55.931 54.840 0.038 0.000 0.752 1240 L CB -0.529 41.599 42.059 0.114 0.000 0.896 1240 L HN 0.386 nan 8.230 nan 0.000 0.433 1241 L N -1.118 120.063 121.223 -0.071 0.000 2.046 1241 L HA -0.240 4.100 4.340 0.000 0.000 0.208 1241 L C 2.485 179.287 176.870 -0.114 0.000 1.077 1241 L CA 0.696 55.462 54.840 -0.123 0.000 0.747 1241 L CB -0.386 41.685 42.059 0.020 0.000 0.896 1241 L HN 0.231 nan 8.230 nan 0.000 0.432 1242 L N -0.367 120.841 121.223 -0.025 0.000 2.131 1242 L HA -0.173 4.167 4.340 0.000 0.000 0.210 1242 L C 2.150 178.986 176.870 -0.058 0.000 1.092 1242 L CA 1.715 56.548 54.840 -0.011 0.000 0.759 1242 L CB -0.492 41.584 42.059 0.029 0.000 0.903 1242 L HN 0.192 nan 8.230 nan 0.000 0.435 1243 L N -0.951 120.220 121.223 -0.087 0.000 2.509 1243 L HA -0.002 4.338 4.340 0.000 0.000 0.222 1243 L C 0.782 177.579 176.870 -0.122 0.000 1.123 1243 L CA 0.019 54.810 54.840 -0.081 0.000 0.856 1243 L CB -0.260 41.765 42.059 -0.056 0.000 0.985 1243 L HN 0.192 nan 8.230 nan 0.000 0.456 1244 K N -0.171 120.069 120.400 -0.266 0.000 3.160 1244 K HA -0.224 4.096 4.320 0.000 0.000 0.280 1244 K C 0.023 176.348 176.600 -0.459 0.000 1.154 1244 K CA 0.816 56.795 56.287 -0.513 0.000 0.822 1244 K CB -1.967 30.479 32.500 -0.090 0.000 1.239 1244 K HN 0.300 nan 8.250 nan 0.000 0.489 1245 D N 0.562 120.772 120.400 -0.317 0.000 2.688 1245 D HA 0.132 4.772 4.640 0.000 0.000 0.228 1245 D C 0.623 176.872 176.300 -0.086 0.000 1.116 1245 D CA -0.477 53.465 54.000 -0.098 0.000 1.023 1245 D CB -0.809 39.995 40.800 0.008 0.000 1.100 1245 D HN 0.176 nan 8.370 nan 0.000 0.487 1246 F N 0.141 120.152 119.950 0.101 0.000 2.664 1246 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 1246 F C 1.836 177.698 175.800 0.102 0.000 1.164 1246 F CA 0.134 58.200 58.000 0.111 0.000 1.472 1246 F CB 0.114 39.170 39.000 0.095 0.000 1.108 1246 F HN 0.166 nan 8.300 nan 0.000 0.596 1247 D N -0.364 120.160 120.400 0.207 0.000 2.120 1247 D HA -0.091 4.549 4.640 0.000 0.000 0.202 1247 D C 2.064 178.442 176.300 0.131 0.000 0.972 1247 D CA 1.409 55.501 54.000 0.153 0.000 0.837 1247 D CB -0.015 40.854 40.800 0.115 0.000 0.989 1247 D HN 0.059 nan 8.370 nan 0.000 0.469 1248 S N -0.709 115.065 115.700 0.124 0.000 2.575 1248 S HA 0.078 4.548 4.470 0.000 0.000 0.215 1248 S C 1.938 176.617 174.600 0.133 0.000 0.966 1248 S CA -0.197 58.074 58.200 0.118 0.000 0.911 1248 S CB 0.535 63.814 63.200 0.131 0.000 0.780 1248 S HN 0.011 nan 8.310 nan 0.000 0.514 1249 V N 3.015 123.018 119.914 0.149 0.000 2.270 1249 V HA -0.052 4.068 4.120 0.000 0.000 0.245 1249 V C -0.560 175.601 176.094 0.111 0.000 1.043 1249 V CA 1.514 63.906 62.300 0.153 0.000 1.014 1249 V CB -1.534 30.436 31.823 0.245 0.000 0.645 1249 V HN 0.295 nan 8.190 nan 0.000 0.447 1250 P HA -0.150 nan 4.420 nan 0.000 0.214 1250 P C -1.350 175.977 177.300 0.045 0.000 1.169 1250 P CA 2.225 65.374 63.100 0.082 0.000 0.908 1250 P CB -1.433 30.336 31.700 0.114 0.000 0.791 1251 P HA -0.132 nan 4.420 nan 0.000 0.216 1251 P C 1.613 178.968 177.300 0.092 0.000 1.153 1251 P CA 1.217 64.355 63.100 0.064 0.000 0.858 1251 P CB -0.564 31.162 31.700 0.044 0.000 0.789 1252 V N -0.505 119.469 119.914 0.099 0.000 2.295 1252 V HA -0.198 3.922 4.120 0.000 0.000 0.246 1252 V C 2.502 178.667 176.094 0.117 0.000 1.049 1252 V CA 1.764 64.155 62.300 0.151 0.000 1.024 1252 V CB -1.358 30.568 31.823 0.172 0.000 0.648 1252 V HN -0.041 nan 8.190 nan 0.000 0.447 1253 V N -0.205 119.691 119.914 -0.031 0.000 2.332 1253 V HA -0.295 3.825 4.120 0.000 0.000 0.248 1253 V C 2.610 178.649 176.094 -0.091 0.000 1.055 1253 V CA 2.190 64.379 62.300 -0.184 0.000 1.038 1253 V CB -0.820 30.661 31.823 -0.571 0.000 0.651 1253 V HN 0.446 nan 8.190 nan 0.000 0.450 1254 R N -1.553 118.935 120.500 -0.020 0.000 2.080 1254 R HA -0.242 4.098 4.340 0.000 0.000 0.236 1254 R C 2.134 178.471 176.300 0.063 0.000 1.137 1254 R CA 2.405 58.516 56.100 0.018 0.000 0.943 1254 R CB -0.452 29.878 30.300 0.050 0.000 0.846 1254 R HN 0.672 nan 8.270 nan 0.000 0.431 1255 W N 1.263 122.537 121.300 -0.043 0.000 2.354 1255 W HA -0.185 4.475 4.660 -0.000 0.000 0.315 1255 W C 1.774 178.265 176.519 -0.046 0.000 1.206 1255 W CA 1.318 58.646 57.345 -0.030 0.000 1.290 1255 W CB -0.535 28.921 29.460 -0.007 0.000 1.152 1255 W HN 0.008 nan 8.180 nan 0.000 0.489 1256 L N 0.942 122.251 121.223 0.144 0.000 2.051 1256 L HA -0.342 3.998 4.340 0.000 0.000 0.214 1256 L C 2.194 178.892 176.870 -0.286 0.000 1.076 1256 L CA 2.050 56.824 54.840 -0.109 0.000 0.758 1256 L CB -0.938 41.124 42.059 0.005 0.000 0.890 1256 L HN 0.126 nan 8.230 nan 0.000 0.433 1257 N N -0.114 118.469 118.700 -0.196 0.000 2.289 1257 N HA -0.165 4.575 4.740 0.000 0.000 0.184 1257 N C 1.141 176.520 175.510 -0.219 0.000 1.016 1257 N CA 1.188 54.124 53.050 -0.191 0.000 0.872 1257 N CB -0.039 38.378 38.487 -0.117 0.000 0.973 1257 N HN 0.319 nan 8.380 nan 0.000 0.433 1258 D N -0.122 120.113 120.400 -0.276 0.000 2.354 1258 D HA 0.001 4.641 4.640 0.000 0.000 0.209 1258 D C -0.179 175.903 176.300 -0.363 0.000 1.015 1258 D CA 0.291 54.127 54.000 -0.273 0.000 0.867 1258 D CB -0.106 40.554 40.800 -0.233 0.000 0.933 1258 D HN 0.129 nan 8.370 nan 0.000 0.520 1259 E N 1.199 121.089 120.200 -0.517 0.000 2.351 1259 E HA 0.038 4.388 4.350 0.000 0.000 0.266 1259 E C 0.815 177.241 176.600 -0.290 0.000 1.031 1259 E CA 0.017 56.120 56.400 -0.494 0.000 0.911 1259 E CB 0.439 29.745 29.700 -0.656 0.000 0.986 1259 E HN -0.031 nan 8.360 nan 0.000 0.446 1260 R N 3.314 123.670 120.500 -0.239 0.000 4.160 1260 R HA -0.040 4.301 4.340 0.000 0.000 0.216 1260 R C -0.045 175.943 176.300 -0.519 0.000 2.009 1260 R CA -0.210 55.705 56.100 -0.307 0.000 1.664 1260 R CB -0.875 29.296 30.300 -0.215 0.000 1.216 1260 R HN 0.410 nan 8.270 nan 0.000 0.648 1261 Y N 0.490 120.521 120.300 -0.448 0.000 2.861 1261 Y HA -0.262 4.288 4.550 -0.000 0.000 0.344 1261 Y C -0.167 175.393 175.900 -0.566 0.000 1.272 1261 Y CA 0.395 58.280 58.100 -0.358 0.000 1.502 1261 Y CB 0.282 38.609 38.460 -0.222 0.000 1.333 1261 Y HN 0.127 nan 8.280 nan 0.000 0.634 1262 Y N 5.007 124.840 120.300 -0.778 0.000 2.836 1262 Y HA 0.301 4.851 4.550 -0.000 0.000 0.359 1262 Y C 1.328 176.856 175.900 -0.620 0.000 1.060 1262 Y CA -0.273 57.515 58.100 -0.520 0.000 1.161 1262 Y CB 0.580 38.901 38.460 -0.231 0.000 1.225 1262 Y HN 0.873 nan 8.280 nan 0.000 0.621 1263 G N 1.679 110.186 108.800 -0.487 0.000 3.331 1263 G HA2 -0.400 3.560 3.960 0.000 0.000 0.259 1263 G HA3 -0.400 3.560 3.960 0.000 0.000 0.259 1263 G C 1.624 176.488 174.900 -0.061 0.000 1.004 1263 G CA 1.208 46.188 45.100 -0.200 0.000 0.753 1263 G HN 0.760 nan 8.290 nan 0.000 1.125 1264 G N 0.743 109.543 108.800 -0.000 0.000 3.518 1264 G HA2 0.527 4.487 3.960 0.000 0.000 0.273 1264 G HA3 0.527 4.487 3.960 0.000 0.000 0.273 1264 G C 0.513 175.443 174.900 0.050 0.000 1.199 1264 G CA 0.640 45.764 45.100 0.040 0.000 0.899 1264 G HN 0.753 nan 8.290 nan 0.000 0.533 1265 G N -0.707 108.118 108.800 0.042 0.000 2.451 1265 G HA2 0.393 4.353 3.960 0.000 0.000 0.303 1265 G HA3 0.393 4.353 3.960 0.000 0.000 0.303 1265 G C -0.621 174.342 174.900 0.104 0.000 1.166 1265 G CA -0.923 44.224 45.100 0.078 0.000 0.884 1265 G HN 0.190 nan 8.290 nan 0.000 0.514 1266 Y N 0.670 120.975 120.300 0.008 0.000 2.881 1266 Y HA 0.242 4.792 4.550 -0.000 0.000 0.335 1266 Y C 1.476 177.397 175.900 0.034 0.000 1.263 1266 Y CA 1.689 59.801 58.100 0.021 0.000 1.572 1266 Y CB 0.443 38.904 38.460 0.002 0.000 1.237 1266 Y HN 1.209 nan 8.280 nan 0.000 0.568 1267 G N 3.019 111.548 108.800 -0.452 0.000 2.159 1267 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 1267 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 1267 G C 0.623 175.539 174.900 0.028 0.000 0.977 1267 G CA 0.628 45.573 45.100 -0.258 0.000 0.652 1267 G HN 1.346 nan 8.290 nan 0.000 0.531 1268 S N -1.006 114.746 115.700 0.086 0.000 2.575 1268 S HA 0.355 4.825 4.470 0.000 0.000 0.237 1268 S C 1.643 176.447 174.600 0.339 0.000 0.975 1268 S CA 1.094 59.462 58.200 0.280 0.000 0.960 1268 S CB 0.399 63.652 63.200 0.089 0.000 0.822 1268 S HN 0.291 nan 8.310 nan 0.000 0.472 1269 T N 2.671 117.342 114.554 0.196 0.000 2.674 1269 T HA -0.090 4.260 4.350 0.000 0.000 0.265 1269 T C 1.913 176.819 174.700 0.343 0.000 1.039 1269 T CA 1.480 63.719 62.100 0.232 0.000 1.150 1269 T CB -0.266 68.652 68.868 0.085 0.000 0.864 1269 T HN 0.311 nan 8.240 nan 0.000 0.427 1270 Q N 0.835 120.809 119.800 0.291 0.000 2.124 1270 Q HA 0.086 4.426 4.340 0.000 0.000 0.202 1270 Q C 2.562 178.730 176.000 0.280 0.000 0.977 1270 Q CA 1.525 57.535 55.803 0.345 0.000 0.850 1270 Q CB -0.819 28.117 28.738 0.331 0.000 0.901 1270 Q HN 0.575 nan 8.270 nan 0.000 0.429 1271 A N -0.057 122.884 122.820 0.201 0.000 2.014 1271 A HA -0.086 4.234 4.320 0.000 0.000 0.218 1271 A C 2.242 179.640 177.584 -0.309 0.000 1.163 1271 A CA 1.609 53.538 52.037 -0.181 0.000 0.652 1271 A CB -0.459 18.240 19.000 -0.501 0.000 0.808 1271 A HN 0.360 nan 8.150 nan 0.000 0.449 1272 T N -0.944 113.814 114.554 0.341 0.000 2.732 1272 T HA -0.078 4.272 4.350 0.000 0.000 0.261 1272 T C 1.634 176.592 174.700 0.430 0.000 1.040 1272 T CA 1.436 63.919 62.100 0.639 0.000 1.145 1272 T CB -0.406 68.854 68.868 0.653 0.000 0.866 1272 T HN 0.465 nan 8.240 nan 0.000 0.427 1273 F N 1.510 121.613 119.950 0.255 0.000 2.069 1273 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 1273 F C 2.231 178.065 175.800 0.056 0.000 1.113 1273 F CA 1.309 59.415 58.000 0.177 0.000 1.214 1273 F CB -0.187 38.934 39.000 0.202 0.000 0.978 1273 F HN -0.012 nan 8.300 nan 0.000 0.474 1274 M N -0.443 119.319 119.600 0.268 0.000 2.132 1274 M HA -0.133 4.347 4.480 0.000 0.000 0.263 1274 M C 2.408 178.608 176.300 -0.168 0.000 1.065 1274 M CA 1.099 56.380 55.300 -0.032 0.000 1.122 1274 M CB -1.579 30.877 32.600 -0.241 0.000 1.365 1274 M HN 0.226 nan 8.290 nan 0.000 0.411 1275 V N -0.184 119.596 119.914 -0.222 0.000 2.295 1275 V HA -0.259 3.861 4.120 0.000 0.000 0.246 1275 V C 2.128 177.993 176.094 -0.382 0.000 1.049 1275 V CA 1.797 63.877 62.300 -0.367 0.000 1.024 1275 V CB -0.420 31.060 31.823 -0.572 0.000 0.648 1275 V HN 0.293 nan 8.190 nan 0.000 0.447 1276 F N -0.089 119.751 119.950 -0.183 0.000 2.259 1276 F HA -0.106 4.421 4.527 0.000 0.000 0.298 1276 F C 2.550 178.322 175.800 -0.047 0.000 1.088 1276 F CA 1.792 59.676 58.000 -0.194 0.000 1.358 1276 F CB -0.260 38.610 39.000 -0.217 0.000 1.040 1276 F HN 0.204 nan 8.300 nan 0.000 0.505 1277 Q N 0.601 120.393 119.800 -0.013 0.000 2.079 1277 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 1277 Q C 2.310 178.327 176.000 0.029 0.000 0.974 1277 Q CA 1.501 57.264 55.803 -0.068 0.000 0.840 1277 Q CB -0.177 28.417 28.738 -0.239 0.000 0.898 1277 Q HN 0.379 nan 8.270 nan 0.000 0.430 1278 A N 0.737 123.530 122.820 -0.045 0.000 1.897 1278 A HA -0.088 4.232 4.320 0.000 0.000 0.215 1278 A C 2.039 179.667 177.584 0.073 0.000 1.181 1278 A CA 0.923 52.936 52.037 -0.039 0.000 0.620 1278 A CB -0.590 18.333 19.000 -0.129 0.000 0.821 1278 A HN 0.436 nan 8.150 nan 0.000 0.443 1279 L N -0.824 120.442 121.223 0.071 0.000 2.141 1279 L HA -0.148 4.192 4.340 0.000 0.000 0.209 1279 L C 3.057 180.163 176.870 0.393 0.000 1.094 1279 L CA 0.893 55.850 54.840 0.194 0.000 0.763 1279 L CB -0.524 41.568 42.059 0.055 0.000 0.908 1279 L HN 0.456 nan 8.230 nan 0.000 0.437 1280 A N -0.344 122.729 122.820 0.422 0.000 1.898 1280 A HA -0.266 4.054 4.320 0.000 0.000 0.216 1280 A C 2.202 179.888 177.584 0.170 0.000 1.181 1280 A CA 1.676 53.897 52.037 0.306 0.000 0.620 1280 A CB -0.466 18.738 19.000 0.340 0.000 0.819 1280 A HN 0.353 nan 8.150 nan 0.000 0.442 1281 Q N -1.291 118.622 119.800 0.189 0.000 2.084 1281 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 1281 Q C 1.812 177.910 176.000 0.163 0.000 0.978 1281 Q CA 2.237 58.127 55.803 0.146 0.000 0.844 1281 Q CB -0.684 28.129 28.738 0.124 0.000 0.898 1281 Q HN 0.742 nan 8.270 nan 0.000 0.426 1282 Y N 0.604 120.959 120.300 0.092 0.000 2.165 1282 Y HA -0.248 4.301 4.550 -0.000 0.000 0.286 1282 Y C 1.705 177.667 175.900 0.104 0.000 1.155 1282 Y CA 1.964 60.131 58.100 0.112 0.000 1.164 1282 Y CB -0.055 38.467 38.460 0.104 0.000 0.978 1282 Y HN 0.062 nan 8.280 nan 0.000 0.513 1283 R N 0.552 121.004 120.500 -0.080 0.000 2.062 1283 R HA -0.012 4.328 4.340 0.000 0.000 0.231 1283 R C 2.513 178.714 176.300 -0.165 0.000 1.136 1283 R CA 1.290 57.264 56.100 -0.209 0.000 0.948 1283 R CB -1.656 28.595 30.300 -0.081 0.000 0.845 1283 R HN 0.443 nan 8.270 nan 0.000 0.430 1284 A N 1.532 124.305 122.820 -0.078 0.000 2.178 1284 A HA -0.084 4.236 4.320 0.000 0.000 0.218 1284 A C 0.312 177.879 177.584 -0.029 0.000 1.157 1284 A CA 0.777 52.781 52.037 -0.055 0.000 0.689 1284 A CB -0.241 18.743 19.000 -0.027 0.000 0.787 1284 A HN 0.168 nan 8.150 nan 0.000 0.465 1285 D N 0.000 120.388 120.400 -0.019 0.000 6.856 1285 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1285 D CA 0.000 54.032 54.000 0.054 0.000 0.868 1285 D CB 0.000 40.917 40.800 0.195 0.000 0.688 1285 D HN 0.000 nan 8.370 nan 0.000 0.683