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 1yym_1_Q DATA FIRST_RESID 1001 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 D HA 0.000 nan 4.640 nan 0.000 0.175 1001 D C 0.000 176.316 176.300 0.027 0.000 2.045 1001 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1001 D CB 0.000 40.809 40.800 0.015 0.000 0.688 1002 I N 3.097 123.687 120.570 0.033 0.000 2.406 1002 I HA 0.145 4.314 4.170 -0.002 0.000 0.293 1002 I C -0.025 176.115 176.117 0.039 0.000 1.101 1002 I CA -0.082 61.240 61.300 0.037 0.000 1.334 1002 I CB 0.712 38.736 38.000 0.040 0.000 1.421 1002 I HN -0.079 nan 8.210 nan 0.000 0.513 1003 V N 7.697 127.636 119.914 0.042 0.000 2.432 1003 V HA 0.301 4.420 4.120 -0.002 0.000 0.275 1003 V C 0.458 176.584 176.094 0.054 0.000 1.043 1003 V CA -0.510 61.820 62.300 0.049 0.000 0.925 1003 V CB 1.347 33.198 31.823 0.048 0.000 0.985 1003 V HN 0.565 nan 8.190 nan 0.000 0.466 1004 M N 4.063 123.699 119.600 0.059 0.000 2.180 1004 M HA 0.424 4.902 4.480 -0.002 0.000 0.350 1004 M C -0.133 176.217 176.300 0.083 0.000 1.125 1004 M CA -0.139 55.198 55.300 0.061 0.000 1.031 1004 M CB 1.027 33.647 32.600 0.034 0.000 1.623 1004 M HN 0.537 nan 8.290 nan 0.000 0.451 1005 T N 3.415 118.021 114.554 0.087 0.000 2.786 1005 T HA 0.464 4.812 4.350 -0.002 0.000 0.283 1005 T C -0.044 174.724 174.700 0.113 0.000 0.992 1005 T CA -0.627 61.531 62.100 0.095 0.000 0.954 1005 T CB 1.649 70.566 68.868 0.082 0.000 0.934 1005 T HN 0.499 nan 8.240 nan 0.000 0.440 1006 Q N 1.558 121.434 119.800 0.127 0.000 2.222 1006 Q HA 0.693 5.031 4.340 -0.002 0.000 0.252 1006 Q C -0.692 175.390 176.000 0.138 0.000 0.926 1006 Q CA -0.642 55.255 55.803 0.157 0.000 0.899 1006 Q CB 1.430 30.275 28.738 0.179 0.000 1.250 1006 Q HN 0.626 nan 8.270 nan 0.000 0.441 1007 S N 2.542 118.332 115.700 0.150 0.000 2.548 1007 S HA 0.564 5.033 4.470 -0.002 0.000 0.276 1007 S C -2.593 172.074 174.600 0.111 0.000 1.129 1007 S CA -1.020 57.248 58.200 0.113 0.000 0.931 1007 S CB 1.956 65.212 63.200 0.094 0.000 1.068 1007 S HN 0.472 nan 8.310 nan 0.000 0.480 1008 P HA 0.459 nan 4.420 nan 0.000 0.283 1008 P C 0.447 177.796 177.300 0.082 0.000 1.278 1008 P CA -0.596 62.549 63.100 0.075 0.000 0.834 1008 P CB 1.055 32.791 31.700 0.060 0.000 1.150 1009 A N 1.120 123.982 122.820 0.070 0.000 1.908 1009 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 1009 A C 1.042 178.668 177.584 0.070 0.000 1.181 1009 A CA 1.719 53.797 52.037 0.068 0.000 0.627 1009 A CB -1.191 17.841 19.000 0.054 0.000 0.818 1009 A HN 0.601 nan 8.150 nan 0.000 0.445 1010 T N -0.276 114.319 114.554 0.067 0.000 2.881 1010 T HA 0.516 4.864 4.350 -0.002 0.000 0.291 1010 T C -1.407 173.346 174.700 0.088 0.000 0.990 1010 T CA -0.312 61.837 62.100 0.080 0.000 0.976 1010 T CB 1.324 70.228 68.868 0.060 0.000 0.970 1010 T HN 0.185 nan 8.240 nan 0.000 0.438 1011 L N 3.935 125.225 121.223 0.111 0.000 2.305 1011 L HA 0.653 4.992 4.340 -0.002 0.000 0.284 1011 L C -0.358 176.602 176.870 0.150 0.000 1.013 1011 L CA -0.126 54.777 54.840 0.106 0.000 0.819 1011 L CB 1.442 43.548 42.059 0.077 0.000 1.227 1011 L HN 0.536 nan 8.230 nan 0.000 0.417 1012 S N 4.269 120.058 115.700 0.148 0.000 2.442 1012 S HA 0.756 5.224 4.470 -0.002 0.000 0.297 1012 S C -0.663 174.039 174.600 0.170 0.000 1.131 1012 S CA -0.557 57.760 58.200 0.195 0.000 1.092 1012 S CB 1.583 64.912 63.200 0.214 0.000 0.998 1012 S HN 0.549 nan 8.310 nan 0.000 0.478 1013 V N 2.832 122.877 119.914 0.219 0.000 2.971 1013 V HA 0.588 4.707 4.120 -0.002 0.000 0.309 1013 V C -0.599 175.626 176.094 0.220 0.000 1.130 1013 V CA -0.580 61.829 62.300 0.182 0.000 0.964 1013 V CB 2.491 34.399 31.823 0.142 0.000 1.029 1013 V HN 0.862 nan 8.190 nan 0.000 0.427 1014 S N 6.361 122.140 115.700 0.132 0.000 2.565 1014 S HA 0.486 4.954 4.470 -0.002 0.000 0.274 1014 S C -2.677 172.022 174.600 0.166 0.000 1.309 1014 S CA -0.836 57.426 58.200 0.104 0.000 1.043 1014 S CB 1.175 64.400 63.200 0.042 0.000 0.939 1014 S HN 0.736 nan 8.310 nan 0.000 0.504 1015 P HA 0.165 nan 4.420 nan 0.000 0.261 1015 P C 1.012 178.362 177.300 0.083 0.000 1.183 1015 P CA 1.089 64.322 63.100 0.222 0.000 0.761 1015 P CB 0.137 31.944 31.700 0.178 0.000 0.785 1016 G N 1.706 110.526 108.800 0.033 0.000 2.254 1016 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.225 1016 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.225 1016 G C 0.194 175.075 174.900 -0.032 0.000 1.003 1016 G CA -0.365 44.729 45.100 -0.011 0.000 0.622 1016 G HN 0.497 nan 8.290 nan 0.000 0.507 1017 E N 0.668 120.858 120.200 -0.017 0.000 2.314 1017 E HA 0.442 4.791 4.350 -0.002 0.000 0.262 1017 E C 0.715 177.273 176.600 -0.069 0.000 1.093 1017 E CA -0.719 55.662 56.400 -0.031 0.000 0.908 1017 E CB 0.983 30.680 29.700 -0.004 0.000 1.091 1017 E HN 0.526 nan 8.360 nan 0.000 0.425 1018 R N 0.063 120.519 120.500 -0.073 0.000 2.641 1018 R HA 0.432 4.771 4.340 -0.002 0.000 0.269 1018 R C -1.058 175.180 176.300 -0.103 0.000 1.074 1018 R CA -0.070 55.968 56.100 -0.104 0.000 1.133 1018 R CB 0.534 30.782 30.300 -0.088 0.000 1.029 1018 R HN 0.484 nan 8.270 nan 0.000 0.488 1019 A N 2.139 124.871 122.820 -0.147 0.000 2.408 1019 A HA 0.400 4.719 4.320 -0.002 0.000 0.295 1019 A C -1.009 176.471 177.584 -0.173 0.000 1.040 1019 A CA -0.693 51.258 52.037 -0.143 0.000 0.707 1019 A CB 1.721 20.617 19.000 -0.173 0.000 1.235 1019 A HN 0.788 nan 8.150 nan 0.000 0.418 1020 T N 0.339 114.815 114.554 -0.128 0.000 2.824 1020 T HA 0.717 5.065 4.350 -0.002 0.000 0.282 1020 T C -0.790 173.845 174.700 -0.109 0.000 0.993 1020 T CA -0.562 61.458 62.100 -0.134 0.000 0.967 1020 T CB 0.743 69.560 68.868 -0.084 0.000 0.960 1020 T HN 0.357 nan 8.240 nan 0.000 0.441 1021 L N 2.415 123.545 121.223 -0.155 0.000 2.346 1021 L HA 0.773 5.112 4.340 -0.002 0.000 0.274 1021 L C 0.361 177.282 176.870 0.085 0.000 1.007 1021 L CA -0.515 54.291 54.840 -0.056 0.000 0.818 1021 L CB 2.119 44.098 42.059 -0.133 0.000 1.284 1021 L HN 0.874 nan 8.230 nan 0.000 0.424 1022 S N 1.117 116.946 115.700 0.214 0.000 2.537 1022 S HA 0.741 5.210 4.470 -0.002 0.000 0.301 1022 S C -1.129 173.707 174.600 0.393 0.000 1.092 1022 S CA -0.494 57.883 58.200 0.295 0.000 1.048 1022 S CB 1.207 64.507 63.200 0.167 0.000 1.053 1022 S HN 0.778 nan 8.310 nan 0.000 0.501 1023 c N 5.396 124.243 118.600 0.412 0.000 2.481 1023 c HA 0.757 5.326 4.570 -0.002 0.000 0.324 1023 c C -0.910 173.339 174.090 0.265 0.000 1.170 1023 c CA -0.531 55.962 56.329 0.274 0.000 1.361 1023 c CB 0.252 42.806 42.510 0.074 0.000 1.977 1023 c HN 1.063 nan 8.230 nan 0.000 0.459 1024 R N 3.680 124.288 120.500 0.180 0.000 2.686 1024 R HA 0.806 5.144 4.340 -0.002 0.000 0.286 1024 R C -0.607 175.772 176.300 0.133 0.000 0.969 1024 R CA -0.352 55.836 56.100 0.147 0.000 0.898 1024 R CB 2.061 32.417 30.300 0.092 0.000 1.183 1024 R HN 0.849 nan 8.270 nan 0.000 0.456 1025 A N 0.909 123.809 122.820 0.134 0.000 2.337 1025 A HA 0.417 4.735 4.320 -0.002 0.000 0.331 1025 A C 0.616 178.241 177.584 0.069 0.000 1.137 1025 A CA -0.645 51.456 52.037 0.107 0.000 0.807 1025 A CB 1.547 20.633 19.000 0.144 0.000 1.250 1025 A HN 0.735 nan 8.150 nan 0.000 0.468 1026 S N 0.029 115.762 115.700 0.056 0.000 2.368 1026 S HA -0.089 4.379 4.470 -0.002 0.000 0.225 1026 S C 0.792 175.414 174.600 0.037 0.000 1.030 1026 S CA 1.815 60.040 58.200 0.043 0.000 0.999 1026 S CB -0.248 62.975 63.200 0.038 0.000 0.844 1026 S HN 0.853 nan 8.310 nan 0.000 0.459 1027 E N -0.238 119.987 120.200 0.042 0.000 2.445 1027 E HA 0.534 4.883 4.350 -0.002 0.000 0.273 1027 E C -0.856 175.772 176.600 0.046 0.000 0.961 1027 E CA -0.850 55.572 56.400 0.036 0.000 0.807 1027 E CB 1.186 30.906 29.700 0.033 0.000 1.362 1027 E HN -0.075 nan 8.360 nan 0.000 0.453 1028 S N -0.336 115.386 115.700 0.037 0.000 2.558 1028 S HA 0.040 4.509 4.470 -0.002 0.000 0.293 1028 S C 0.283 174.922 174.600 0.064 0.000 1.292 1028 S CA -0.207 58.019 58.200 0.044 0.000 1.063 1028 S CB 0.386 63.602 63.200 0.026 0.000 0.831 1028 S HN 0.410 nan 8.310 nan 0.000 0.499 1029 V N 4.293 124.272 119.914 0.108 0.000 3.432 1029 V HA 0.178 4.296 4.120 -0.002 0.000 0.298 1029 V C 1.011 177.141 176.094 0.060 0.000 1.464 1029 V CA 0.709 63.051 62.300 0.070 0.000 1.046 1029 V CB -0.744 31.123 31.823 0.074 0.000 0.887 1029 V HN 1.151 nan 8.190 nan 0.000 0.441 1030 S N 1.007 116.769 115.700 0.103 0.000 4.139 1030 S HA -0.352 4.117 4.470 -0.002 0.000 0.603 1030 S C 1.365 176.057 174.600 0.154 0.000 1.897 1030 S CA 2.041 60.290 58.200 0.080 0.000 4.241 1030 S CB -1.425 61.788 63.200 0.021 0.000 0.221 1030 S HN 0.510 nan 8.310 nan 0.000 0.488 1031 S N 1.356 117.083 115.700 0.045 0.000 2.666 1031 S HA 0.281 4.749 4.470 -0.002 0.000 0.239 1031 S C -0.942 173.548 174.600 -0.184 0.000 1.031 1031 S CA 0.047 58.272 58.200 0.042 0.000 1.015 1031 S CB 0.320 63.553 63.200 0.055 0.000 0.981 1031 S HN 0.622 nan 8.310 nan 0.000 0.547 1032 D N 2.954 123.117 120.400 -0.396 0.000 2.545 1032 D HA 0.165 4.803 4.640 -0.002 0.000 0.227 1032 D C -0.534 174.947 176.300 -1.365 0.000 1.150 1032 D CA 0.262 53.625 54.000 -1.061 0.000 1.046 1032 D CB 0.242 40.420 40.800 -1.036 0.000 1.098 1032 D HN 0.175 nan 8.370 nan 0.000 0.502 1033 L N 1.197 121.910 121.223 -0.850 0.000 2.438 1033 L HA 0.663 5.002 4.340 -0.002 0.000 0.270 1033 L C -1.387 175.338 176.870 -0.242 0.000 0.972 1033 L CA -0.571 53.856 54.840 -0.688 0.000 0.831 1033 L CB 1.758 43.064 42.059 -1.255 0.000 1.273 1033 L HN 0.137 nan 8.230 nan 0.000 0.405 1034 A N 4.191 126.943 122.820 -0.115 0.000 2.354 1034 A HA 0.837 5.156 4.320 -0.002 0.000 0.321 1034 A C -2.046 175.372 177.584 -0.277 0.000 1.125 1034 A CA -0.511 51.483 52.037 -0.071 0.000 0.799 1034 A CB 1.112 20.103 19.000 -0.014 0.000 1.293 1034 A HN 0.741 nan 8.150 nan 0.000 0.452 1035 W N -0.079 121.083 121.300 -0.231 0.000 2.702 1035 W HA 0.668 5.327 4.660 -0.003 0.000 0.331 1035 W C -1.169 175.172 176.519 -0.297 0.000 1.049 1035 W CA 0.109 57.404 57.345 -0.084 0.000 1.230 1035 W CB 1.616 31.088 29.460 0.020 0.000 1.408 1035 W HN 0.631 nan 8.180 nan 0.000 0.492 1036 Y N 0.865 121.434 120.300 0.448 0.000 2.570 1036 Y HA 0.434 4.983 4.550 -0.002 0.000 0.345 1036 Y C -0.181 175.832 175.900 0.188 0.000 1.014 1036 Y CA -1.390 56.877 58.100 0.278 0.000 1.063 1036 Y CB 2.179 40.791 38.460 0.253 0.000 1.272 1036 Y HN 0.279 nan 8.280 nan 0.000 0.477 1037 Q N 2.291 122.175 119.800 0.141 0.000 2.340 1037 Q HA 0.407 4.745 4.340 -0.002 0.000 0.268 1037 Q C -1.679 174.270 176.000 -0.086 0.000 1.031 1037 Q CA -0.826 54.831 55.803 -0.242 0.000 0.804 1037 Q CB 2.083 30.624 28.738 -0.328 0.000 1.286 1037 Q HN 0.808 nan 8.270 nan 0.000 0.448 1038 Q N 3.511 123.240 119.800 -0.117 0.000 2.304 1038 Q HA 0.392 4.731 4.340 -0.002 0.000 0.270 1038 Q C -1.564 174.423 176.000 -0.021 0.000 1.035 1038 Q CA -0.597 55.207 55.803 0.001 0.000 0.781 1038 Q CB 1.748 30.566 28.738 0.133 0.000 1.261 1038 Q HN 0.502 nan 8.270 nan 0.000 0.444 1039 K N 4.314 124.714 120.400 -0.001 0.000 2.138 1039 K HA 0.454 4.772 4.320 -0.002 0.000 0.263 1039 K C -2.394 174.224 176.600 0.030 0.000 0.965 1039 K CA -1.982 54.316 56.287 0.018 0.000 0.868 1039 K CB 1.435 33.950 32.500 0.025 0.000 1.083 1039 K HN 0.500 nan 8.250 nan 0.000 0.443 1040 P HA -0.133 nan 4.420 nan 0.000 0.261 1040 P C 0.551 177.867 177.300 0.026 0.000 1.173 1040 P CA 0.915 64.038 63.100 0.039 0.000 0.760 1040 P CB 0.402 32.130 31.700 0.046 0.000 0.783 1041 G N 1.850 110.661 108.800 0.018 0.000 2.179 1041 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.260 1041 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.260 1041 G C 0.030 174.933 174.900 0.005 0.000 0.977 1041 G CA 0.036 45.142 45.100 0.010 0.000 0.641 1041 G HN 0.634 nan 8.290 nan 0.000 0.533 1042 Q N -0.579 119.225 119.800 0.006 0.000 2.445 1042 Q HA 0.762 5.100 4.340 -0.002 0.000 0.281 1042 Q C 0.119 176.115 176.000 -0.007 0.000 1.101 1042 Q CA -0.406 55.398 55.803 0.002 0.000 0.833 1042 Q CB 1.968 30.712 28.738 0.009 0.000 1.416 1042 Q HN 0.701 nan 8.270 nan 0.000 0.451 1043 A N 1.362 124.176 122.820 -0.010 0.000 2.302 1043 A HA 0.604 4.923 4.320 -0.002 0.000 0.285 1043 A C -2.290 175.289 177.584 -0.008 0.000 1.105 1043 A CA -1.185 50.838 52.037 -0.024 0.000 0.816 1043 A CB -0.231 18.755 19.000 -0.022 0.000 1.067 1043 A HN 0.392 nan 8.150 nan 0.000 0.489 1044 P HA 0.230 nan 4.420 nan 0.000 0.271 1044 P C -0.421 176.938 177.300 0.098 0.000 1.238 1044 P CA -0.094 63.028 63.100 0.036 0.000 0.794 1044 P CB 0.374 32.044 31.700 -0.051 0.000 0.959 1045 R N 1.602 122.203 120.500 0.167 0.000 2.575 1045 R HA 0.421 4.759 4.340 -0.002 0.000 0.293 1045 R C -1.098 175.328 176.300 0.209 0.000 0.983 1045 R CA -0.809 55.375 56.100 0.140 0.000 0.887 1045 R CB 0.923 31.245 30.300 0.038 0.000 1.184 1045 R HN 0.449 nan 8.270 nan 0.000 0.445 1046 L N 6.629 127.952 121.223 0.166 0.000 2.410 1046 L HA 0.122 4.460 4.340 -0.002 0.000 0.273 1046 L C -0.023 176.809 176.870 -0.062 0.000 1.144 1046 L CA 0.214 55.053 54.840 -0.002 0.000 0.863 1046 L CB 0.819 42.899 42.059 0.036 0.000 1.140 1046 L HN 0.889 nan 8.230 nan 0.000 0.463 1047 L N 5.602 126.749 121.223 -0.126 0.000 2.519 1047 L HA 0.284 4.623 4.340 -0.002 0.000 0.194 1047 L C 0.079 176.917 176.870 -0.054 0.000 1.072 1047 L CA 0.156 54.914 54.840 -0.137 0.000 0.845 1047 L CB 0.415 42.364 42.059 -0.184 0.000 1.138 1047 L HN 0.474 nan 8.230 nan 0.000 0.487 1048 I N -0.771 119.804 120.570 0.007 0.000 2.828 1048 I HA 0.362 4.530 4.170 -0.002 0.000 0.302 1048 I C -1.186 174.990 176.117 0.099 0.000 1.101 1048 I CA -0.679 60.648 61.300 0.044 0.000 1.031 1048 I CB 2.015 40.107 38.000 0.154 0.000 1.231 1048 I HN 0.048 nan 8.210 nan 0.000 0.427 1049 Y N -0.055 120.265 120.300 0.033 0.000 2.638 1049 Y HA 0.679 5.227 4.550 -0.002 0.000 0.335 1049 Y C 0.476 176.431 175.900 0.093 0.000 1.155 1049 Y CA -0.937 57.195 58.100 0.053 0.000 1.046 1049 Y CB 1.284 39.741 38.460 -0.006 0.000 1.303 1049 Y HN 0.801 nan 8.280 nan 0.000 0.460 1050 G N 0.667 109.649 108.800 0.303 0.000 2.179 1050 G HA2 0.053 4.011 3.960 -0.002 0.000 0.257 1050 G HA3 0.053 4.011 3.960 -0.002 0.000 0.257 1050 G C 1.007 175.929 174.900 0.036 0.000 1.010 1050 G CA 1.710 46.897 45.100 0.144 0.000 0.736 1050 G HN 2.452 nan 8.290 nan 0.000 0.513 1051 A N -2.501 120.340 122.820 0.035 0.000 2.617 1051 A HA -0.126 4.193 4.320 -0.002 0.000 0.236 1051 A C 2.209 179.880 177.584 0.146 0.000 0.551 1051 A CA 3.158 55.261 52.037 0.110 0.000 1.144 1051 A CB -1.805 17.322 19.000 0.211 0.000 1.384 1051 A HN 2.440 nan 8.150 nan 0.000 0.694 1052 S N -2.195 113.529 115.700 0.040 0.000 2.893 1052 S HA 0.438 4.907 4.470 -0.002 0.000 0.258 1052 S C 0.194 174.737 174.600 -0.095 0.000 1.034 1052 S CA 0.871 59.074 58.200 0.004 0.000 1.167 1052 S CB 0.131 63.345 63.200 0.023 0.000 1.137 1052 S HN 0.931 nan 8.310 nan 0.000 0.650 1053 T N 3.236 117.650 114.554 -0.234 0.000 2.743 1053 T HA 0.394 4.743 4.350 -0.002 0.000 0.293 1053 T C -0.242 174.195 174.700 -0.439 0.000 0.945 1053 T CA -0.377 61.478 62.100 -0.409 0.000 1.030 1053 T CB 1.105 69.521 68.868 -0.752 0.000 0.912 1053 T HN 0.333 nan 8.240 nan 0.000 0.483 1054 R N 2.258 122.623 120.500 -0.226 0.000 2.340 1054 R HA 0.559 4.897 4.340 -0.002 0.000 0.300 1054 R C 0.264 176.535 176.300 -0.049 0.000 1.069 1054 R CA -0.503 55.531 56.100 -0.110 0.000 0.984 1054 R CB 0.375 30.657 30.300 -0.030 0.000 1.003 1054 R HN 0.770 nan 8.270 nan 0.000 0.459 1055 A N 2.917 125.762 122.820 0.042 0.000 2.425 1055 A HA 0.127 4.445 4.320 -0.002 0.000 0.242 1055 A C 0.108 177.743 177.584 0.085 0.000 1.077 1055 A CA -0.025 52.108 52.037 0.160 0.000 0.781 1055 A CB 0.178 19.263 19.000 0.141 0.000 1.020 1055 A HN 0.866 nan 8.150 nan 0.000 0.494 1056 T N -0.343 114.267 114.554 0.094 0.000 2.908 1056 T HA 0.431 4.779 4.350 -0.002 0.000 0.301 1056 T C 1.287 176.012 174.700 0.042 0.000 1.019 1056 T CA 0.511 62.647 62.100 0.059 0.000 1.152 1056 T CB 0.652 69.552 68.868 0.054 0.000 0.966 1056 T HN 2.453 nan 8.240 nan 0.000 0.540 1057 G N 1.963 110.786 108.800 0.038 0.000 2.284 1057 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.230 1057 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.230 1057 G C 0.156 175.080 174.900 0.040 0.000 1.021 1057 G CA -0.212 44.909 45.100 0.035 0.000 0.619 1057 G HN 1.141 nan 8.290 nan 0.000 0.510 1058 V N 3.559 123.493 119.914 0.033 0.000 2.485 1058 V HA 0.333 4.452 4.120 -0.002 0.000 0.287 1058 V C -1.207 174.956 176.094 0.115 0.000 1.022 1058 V CA -0.586 61.736 62.300 0.036 0.000 1.067 1058 V CB 0.811 32.619 31.823 -0.025 0.000 0.967 1058 V HN 0.231 nan 8.190 nan 0.000 0.479 1059 P HA 0.096 nan 4.420 nan 0.000 0.266 1059 P C 0.654 178.061 177.300 0.180 0.000 1.195 1059 P CA 0.067 63.278 63.100 0.185 0.000 0.768 1059 P CB 0.698 32.521 31.700 0.205 0.000 0.838 1060 A N 4.381 127.248 122.820 0.078 0.000 2.076 1060 A HA -0.235 4.083 4.320 -0.002 0.000 0.220 1060 A C 1.870 179.452 177.584 -0.004 0.000 1.160 1060 A CA 1.499 53.559 52.037 0.038 0.000 0.653 1060 A CB -0.930 18.076 19.000 0.008 0.000 0.801 1060 A HN 0.692 nan 8.150 nan 0.000 0.455 1061 R N -2.011 118.451 120.500 -0.064 0.000 2.328 1061 R HA 0.036 4.374 4.340 -0.002 0.000 0.207 1061 R C -0.671 175.436 176.300 -0.322 0.000 1.056 1061 R CA 0.417 56.389 56.100 -0.214 0.000 1.016 1061 R CB -0.454 29.658 30.300 -0.313 0.000 0.872 1061 R HN 0.325 nan 8.270 nan 0.000 0.471 1062 F N 1.803 121.704 119.950 -0.082 0.000 2.415 1062 F HA 0.339 4.864 4.527 -0.002 0.000 0.348 1062 F C 0.165 175.897 175.800 -0.112 0.000 1.119 1062 F CA -0.437 57.497 58.000 -0.109 0.000 1.069 1062 F CB 1.818 40.776 39.000 -0.070 0.000 1.124 1062 F HN 0.080 nan 8.300 nan 0.000 0.472 1063 S N 1.733 117.443 115.700 0.018 0.000 2.541 1063 S HA 0.906 5.375 4.470 -0.002 0.000 0.271 1063 S C -0.733 173.815 174.600 -0.088 0.000 1.133 1063 S CA -0.818 57.364 58.200 -0.030 0.000 0.876 1063 S CB 1.688 64.860 63.200 -0.046 0.000 1.105 1063 S HN 0.892 nan 8.310 nan 0.000 0.470 1064 G N 0.637 109.407 108.800 -0.049 0.000 2.481 1064 G HA2 0.777 4.736 3.960 -0.002 0.000 0.315 1064 G HA3 0.777 4.736 3.960 -0.002 0.000 0.315 1064 G C -0.698 174.240 174.900 0.064 0.000 1.231 1064 G CA -0.554 44.533 45.100 -0.021 0.000 0.968 1064 G HN 1.608 nan 8.290 nan 0.000 0.482 1065 S N -1.071 114.709 115.700 0.134 0.000 2.638 1065 S HA 0.944 5.412 4.470 -0.002 0.000 0.274 1065 S C -0.088 174.634 174.600 0.203 0.000 1.157 1065 S CA -0.069 58.208 58.200 0.128 0.000 0.826 1065 S CB 1.645 64.874 63.200 0.048 0.000 1.139 1065 S HN 2.649 nan 8.310 nan 0.000 0.474 1066 G N 0.080 108.942 108.800 0.102 0.000 2.570 1066 G HA2 0.442 4.401 3.960 -0.002 0.000 0.686 1066 G HA3 0.442 4.401 3.960 -0.002 0.000 0.686 1066 G C -0.531 174.319 174.900 -0.083 0.000 1.257 1066 G CA -0.066 45.001 45.100 -0.056 0.000 0.846 1066 G HN 2.326 nan 8.290 nan 0.000 0.627 1067 S N -0.662 114.804 115.700 -0.391 0.000 2.615 1067 S HA 1.017 5.486 4.470 -0.002 0.000 0.269 1067 S C 1.082 175.447 174.600 -0.393 0.000 1.161 1067 S CA 0.671 58.745 58.200 -0.211 0.000 0.817 1067 S CB 1.381 64.566 63.200 -0.024 0.000 1.131 1067 S HN 3.104 nan 8.310 nan 0.000 0.467 1068 G N 1.462 110.192 108.800 -0.117 0.000 2.720 1068 G HA2 0.050 4.008 3.960 -0.002 0.000 0.293 1068 G HA3 0.050 4.008 3.960 -0.002 0.000 0.293 1068 G C 0.722 175.570 174.900 -0.087 0.000 1.256 1068 G CA 0.990 46.035 45.100 -0.091 0.000 0.974 1068 G HN 2.131 nan 8.290 nan 0.000 0.551 1069 A N 0.255 122.958 122.820 -0.195 0.000 2.545 1069 A HA 0.649 4.967 4.320 -0.002 0.000 0.263 1069 A C 0.415 177.888 177.584 -0.185 0.000 1.202 1069 A CA 1.098 53.086 52.037 -0.082 0.000 0.959 1069 A CB 0.426 19.415 19.000 -0.018 0.000 1.124 1069 A HN 0.521 nan 8.150 nan 0.000 0.543 1070 E N -0.684 119.199 120.200 -0.528 0.000 2.218 1070 E HA 0.618 4.967 4.350 -0.002 0.000 0.263 1070 E C -1.783 174.396 176.600 -0.702 0.000 0.879 1070 E CA -0.326 55.843 56.400 -0.385 0.000 0.762 1070 E CB 1.735 31.311 29.700 -0.206 0.000 1.166 1070 E HN 0.332 nan 8.360 nan 0.000 0.415 1071 F N 0.403 120.428 119.950 0.125 0.000 2.588 1071 F HA 0.548 5.074 4.527 -0.002 0.000 0.314 1071 F C 0.119 176.111 175.800 0.320 0.000 1.069 1071 F CA -0.655 57.475 58.000 0.218 0.000 0.931 1071 F CB 2.527 41.670 39.000 0.240 0.000 1.260 1071 F HN 0.144 nan 8.300 nan 0.000 0.465 1072 T N 3.347 118.181 114.554 0.467 0.000 2.909 1072 T HA 0.506 4.854 4.350 -0.002 0.000 0.299 1072 T C -1.653 173.007 174.700 -0.068 0.000 1.073 1072 T CA -0.625 61.606 62.100 0.218 0.000 0.999 1072 T CB 1.873 70.781 68.868 0.067 0.000 1.098 1072 T HN 0.507 nan 8.240 nan 0.000 0.477 1073 L N 2.946 123.870 121.223 -0.498 0.000 2.372 1073 L HA 0.654 4.992 4.340 -0.002 0.000 0.274 1073 L C -0.664 175.914 176.870 -0.487 0.000 0.988 1073 L CA -0.333 53.989 54.840 -0.863 0.000 0.833 1073 L CB 1.536 42.476 42.059 -1.865 0.000 1.236 1073 L HN 0.742 nan 8.230 nan 0.000 0.410 1074 T N 5.649 120.009 114.554 -0.323 0.000 2.829 1074 T HA 0.629 4.978 4.350 -0.002 0.000 0.280 1074 T C -0.500 174.035 174.700 -0.275 0.000 0.999 1074 T CA -0.391 61.555 62.100 -0.256 0.000 0.983 1074 T CB 0.930 69.694 68.868 -0.173 0.000 0.968 1074 T HN 0.477 nan 8.240 nan 0.000 0.446 1075 I N 4.987 125.361 120.570 -0.327 0.000 2.405 1075 I HA 0.202 4.370 4.170 -0.002 0.000 0.280 1075 I C 1.685 177.605 176.117 -0.328 0.000 1.027 1075 I CA -0.648 60.383 61.300 -0.449 0.000 1.161 1075 I CB 1.723 39.381 38.000 -0.571 0.000 1.300 1075 I HN 0.869 nan 8.210 nan 0.000 0.463 1076 S N 3.251 118.785 115.700 -0.278 0.000 2.368 1076 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 1076 S C 1.059 175.553 174.600 -0.176 0.000 1.044 1076 S CA 1.214 59.299 58.200 -0.192 0.000 1.062 1076 S CB -0.080 63.026 63.200 -0.156 0.000 0.931 1076 S HN 0.577 nan 8.310 nan 0.000 0.440 1077 S N 0.302 115.878 115.700 -0.207 0.000 2.652 1077 S HA 0.516 4.984 4.470 -0.002 0.000 0.252 1077 S C -0.615 173.863 174.600 -0.204 0.000 1.219 1077 S CA -0.804 57.298 58.200 -0.163 0.000 1.151 1077 S CB 0.062 63.192 63.200 -0.117 0.000 1.080 1077 S HN 0.458 nan 8.310 nan 0.000 0.481 1078 L N 4.283 125.376 121.223 -0.217 0.000 2.559 1078 L HA 0.160 4.498 4.340 -0.002 0.000 0.282 1078 L C 0.412 177.162 176.870 -0.199 0.000 1.232 1078 L CA 0.618 55.283 54.840 -0.292 0.000 0.885 1078 L CB 0.411 42.266 42.059 -0.340 0.000 1.131 1078 L HN 0.590 nan 8.230 nan 0.000 0.498 1079 Q N 1.437 121.099 119.800 -0.231 0.000 2.399 1079 Q HA 0.321 4.660 4.340 -0.002 0.000 0.276 1079 Q C 0.973 176.977 176.000 0.007 0.000 1.098 1079 Q CA -0.541 55.220 55.803 -0.070 0.000 0.827 1079 Q CB 1.977 30.686 28.738 -0.048 0.000 1.386 1079 Q HN 0.675 nan 8.270 nan 0.000 0.443 1080 S N 1.244 117.039 115.700 0.159 0.000 2.381 1080 S HA -0.219 4.249 4.470 -0.002 0.000 0.230 1080 S C 1.089 175.841 174.600 0.254 0.000 1.052 1080 S CA 2.041 60.405 58.200 0.273 0.000 1.068 1080 S CB -0.040 63.253 63.200 0.154 0.000 0.918 1080 S HN 0.669 nan 8.310 nan 0.000 0.448 1081 E N 0.859 121.144 120.200 0.140 0.000 2.463 1081 E HA -0.008 4.340 4.350 -0.002 0.000 0.191 1081 E C -0.162 176.521 176.600 0.138 0.000 1.083 1081 E CA 0.373 56.854 56.400 0.135 0.000 0.872 1081 E CB -0.127 29.637 29.700 0.107 0.000 0.966 1081 E HN 0.430 nan 8.360 nan 0.000 0.491 1082 D N 0.372 120.805 120.400 0.056 0.000 2.366 1082 D HA 0.072 4.711 4.640 -0.002 0.000 0.205 1082 D C -0.161 176.161 176.300 0.037 0.000 1.022 1082 D CA 0.018 54.053 54.000 0.058 0.000 0.868 1082 D CB -0.088 40.619 40.800 -0.156 0.000 0.953 1082 D HN 0.136 nan 8.370 nan 0.000 0.514 1083 F N 1.393 121.454 119.950 0.184 0.000 2.502 1083 F HA 0.414 4.939 4.527 -0.003 0.000 0.371 1083 F C 1.011 176.903 175.800 0.153 0.000 1.083 1083 F CA -0.169 57.936 58.000 0.176 0.000 1.174 1083 F CB 0.549 39.611 39.000 0.104 0.000 1.096 1083 F HN -0.118 nan 8.300 nan 0.000 0.545 1084 A N 1.959 124.969 122.820 0.317 0.000 3.287 1084 A HA 0.731 5.050 4.320 -0.002 0.000 0.299 1084 A C -1.645 175.996 177.584 0.094 0.000 1.086 1084 A CA -0.741 51.371 52.037 0.127 0.000 0.586 1084 A CB 0.389 19.363 19.000 -0.043 0.000 1.539 1084 A HN 0.230 nan 8.150 nan 0.000 0.694 1085 V N 0.306 120.168 119.914 -0.087 0.000 2.547 1085 V HA 0.598 4.716 4.120 -0.002 0.000 0.299 1085 V C -1.282 174.608 176.094 -0.339 0.000 1.040 1085 V CA -0.215 62.014 62.300 -0.119 0.000 0.913 1085 V CB 1.072 32.804 31.823 -0.152 0.000 0.992 1085 V HN 0.652 nan 8.190 nan 0.000 0.449 1086 Y N 3.048 123.276 120.300 -0.120 0.000 2.409 1086 Y HA 0.687 5.236 4.550 -0.002 0.000 0.343 1086 Y C -0.730 175.157 175.900 -0.022 0.000 0.973 1086 Y CA -0.600 57.537 58.100 0.061 0.000 1.064 1086 Y CB 1.963 40.547 38.460 0.207 0.000 1.207 1086 Y HN 0.529 nan 8.280 nan 0.000 0.452 1087 Y N 1.577 122.160 120.300 0.472 0.000 2.425 1087 Y HA 0.544 5.092 4.550 -0.002 0.000 0.344 1087 Y C 0.014 176.102 175.900 0.315 0.000 0.969 1087 Y CA -1.470 56.845 58.100 0.357 0.000 1.052 1087 Y CB 1.416 40.031 38.460 0.258 0.000 1.215 1087 Y HN 0.759 nan 8.280 nan 0.000 0.451 1088 c N 1.533 120.212 118.600 0.133 0.000 2.349 1088 c HA 0.839 5.408 4.570 -0.002 0.000 0.361 1088 c C -0.587 173.502 174.090 -0.002 0.000 1.189 1088 c CA -0.637 55.472 56.329 -0.366 0.000 2.155 1088 c CB 1.447 43.355 42.510 -1.003 0.000 2.336 1088 c HN 0.889 nan 8.230 nan 0.000 0.540 1089 Q N 1.285 120.990 119.800 -0.158 0.000 2.284 1089 Q HA 0.288 4.627 4.340 -0.002 0.000 0.269 1089 Q C -1.688 174.150 176.000 -0.270 0.000 1.026 1089 Q CA -0.090 55.563 55.803 -0.251 0.000 0.831 1089 Q CB 2.040 30.596 28.738 -0.304 0.000 1.322 1089 Q HN 0.938 nan 8.270 nan 0.000 0.419 1090 Q N 3.639 123.260 119.800 -0.298 0.000 2.241 1090 Q HA 0.207 4.545 4.340 -0.002 0.000 0.254 1090 Q C -1.513 174.306 176.000 -0.301 0.000 0.917 1090 Q CA -0.190 55.418 55.803 -0.325 0.000 0.919 1090 Q CB 0.721 29.333 28.738 -0.210 0.000 1.237 1090 Q HN 0.783 nan 8.270 nan 0.000 0.434 1091 Y N 2.060 122.074 120.300 -0.476 0.000 2.810 1091 Y HA 0.392 4.941 4.550 -0.002 0.000 0.255 1091 Y C 0.176 175.816 175.900 -0.435 0.000 0.979 1091 Y CA -0.634 56.872 58.100 -0.990 0.000 1.106 1091 Y CB -0.329 37.362 38.460 -1.281 0.000 1.209 1091 Y HN 0.647 nan 8.280 nan 0.000 0.646 1092 N N 1.345 119.921 118.700 -0.207 0.000 2.402 1092 N HA -0.091 4.647 4.740 -0.002 0.000 0.174 1092 N C -0.155 175.462 175.510 0.178 0.000 1.027 1092 N CA 0.429 53.450 53.050 -0.049 0.000 0.891 1092 N CB 0.232 38.655 38.487 -0.106 0.000 1.016 1092 N HN 0.591 nan 8.380 nan 0.000 0.439 1093 N N 0.123 118.981 118.700 0.263 0.000 2.444 1093 N HA -0.075 4.664 4.740 -0.002 0.000 0.255 1093 N C -0.875 174.896 175.510 0.435 0.000 1.255 1093 N CA 0.019 53.236 53.050 0.280 0.000 0.933 1093 N CB 0.182 38.775 38.487 0.177 0.000 1.143 1093 N HN 0.211 nan 8.380 nan 0.000 0.453 1094 W N 1.615 122.964 121.300 0.080 0.000 2.113 1094 W HA 0.275 4.934 4.660 -0.003 0.000 0.290 1094 W C -1.071 175.457 176.519 0.016 0.000 1.033 1094 W CA -0.503 56.870 57.345 0.047 0.000 1.156 1094 W CB 0.048 29.548 29.460 0.067 0.000 1.109 1094 W HN 0.844 nan 8.180 nan 0.000 0.290 1095 R N 3.202 123.481 120.500 -0.368 0.000 2.218 1095 R HA -0.119 4.219 4.340 -0.002 0.000 0.285 1095 R C -1.361 174.944 176.300 0.008 0.000 1.000 1095 R CA -0.263 55.730 56.100 -0.178 0.000 0.557 1095 R CB -2.054 28.192 30.300 -0.091 0.000 1.688 1095 R HN 0.103 nan 8.270 nan 0.000 0.351 1096 Y N 1.304 121.584 120.300 -0.033 0.000 2.497 1096 Y HA 0.290 4.839 4.550 -0.003 0.000 0.334 1096 Y C 1.644 177.477 175.900 -0.113 0.000 1.199 1096 Y CA -0.120 57.938 58.100 -0.069 0.000 1.425 1096 Y CB 0.545 38.960 38.460 -0.075 0.000 1.291 1096 Y HN 0.315 nan 8.280 nan 0.000 0.562 1097 T N -0.259 114.296 114.554 0.003 0.000 2.906 1097 T HA 0.789 5.138 4.350 -0.002 0.000 0.295 1097 T C -1.025 173.578 174.700 -0.162 0.000 1.075 1097 T CA -0.923 61.165 62.100 -0.021 0.000 1.005 1097 T CB 1.519 70.411 68.868 0.040 0.000 1.136 1097 T HN 0.212 nan 8.240 nan 0.000 0.498 1098 F N -0.020 119.940 119.950 0.018 0.000 2.523 1098 F HA 0.717 5.243 4.527 -0.002 0.000 0.329 1098 F C 1.221 177.048 175.800 0.046 0.000 1.061 1098 F CA -0.562 57.443 58.000 0.010 0.000 0.967 1098 F CB 1.741 40.708 39.000 -0.055 0.000 1.218 1098 F HN 1.012 nan 8.300 nan 0.000 0.480 1099 G N 0.244 109.228 108.800 0.308 0.000 2.616 1099 G HA2 0.252 4.210 3.960 -0.002 0.000 0.268 1099 G HA3 0.252 4.210 3.960 -0.002 0.000 0.268 1099 G C 0.333 175.428 174.900 0.324 0.000 1.213 1099 G CA -0.466 44.776 45.100 0.236 0.000 0.926 1099 G HN 0.654 nan 8.290 nan 0.000 0.523 1100 Q N -0.142 119.807 119.800 0.249 0.000 2.472 1100 Q HA 0.232 4.571 4.340 -0.002 0.000 0.208 1100 Q C 0.815 176.998 176.000 0.304 0.000 0.958 1100 Q CA 0.891 56.846 55.803 0.254 0.000 0.932 1100 Q CB -0.266 28.567 28.738 0.158 0.000 1.007 1100 Q HN 1.758 nan 8.270 nan 0.000 0.508 1101 G N 0.206 109.138 108.800 0.219 0.000 2.692 1101 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 1101 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 1101 G C -0.947 173.915 174.900 -0.062 0.000 1.243 1101 G CA -0.253 44.721 45.100 -0.209 0.000 0.782 1101 G HN 0.202 nan 8.290 nan 0.000 0.625 1102 T N 2.764 117.284 114.554 -0.057 0.000 2.841 1102 T HA 0.553 4.902 4.350 -0.002 0.000 0.285 1102 T C 0.274 175.029 174.700 0.092 0.000 0.991 1102 T CA -0.788 61.355 62.100 0.072 0.000 0.966 1102 T CB 1.250 70.213 68.868 0.157 0.000 0.962 1102 T HN 0.589 nan 8.240 nan 0.000 0.438 1103 R N 3.007 123.565 120.500 0.096 0.000 2.248 1103 R HA 0.269 4.607 4.340 -0.002 0.000 0.328 1103 R C -0.539 175.880 176.300 0.199 0.000 1.067 1103 R CA -0.367 55.814 56.100 0.135 0.000 0.924 1103 R CB 0.467 30.837 30.300 0.117 0.000 1.013 1103 R HN 0.554 nan 8.270 nan 0.000 0.454 1104 L N 3.884 125.275 121.223 0.281 0.000 2.259 1104 L HA 0.220 4.559 4.340 -0.002 0.000 0.288 1104 L C 0.403 177.528 176.870 0.425 0.000 1.051 1104 L CA -0.035 54.992 54.840 0.311 0.000 0.824 1104 L CB 0.520 42.775 42.059 0.326 0.000 1.206 1104 L HN 0.549 nan 8.230 nan 0.000 0.429 1105 E N 5.227 125.657 120.200 0.384 0.000 2.281 1105 E HA 0.375 4.723 4.350 -0.002 0.000 0.262 1105 E C -0.855 175.881 176.600 0.227 0.000 0.933 1105 E CA -0.885 55.716 56.400 0.336 0.000 0.809 1105 E CB 1.930 31.805 29.700 0.293 0.000 1.242 1105 E HN 0.534 nan 8.360 nan 0.000 0.418 1106 I N 2.839 123.276 120.570 -0.222 0.000 2.436 1106 I HA 0.119 4.288 4.170 -0.002 0.000 0.289 1106 I C 0.768 176.786 176.117 -0.165 0.000 1.083 1106 I CA -0.029 60.974 61.300 -0.496 0.000 1.372 1106 I CB 0.351 37.858 38.000 -0.823 0.000 1.408 1106 I HN 0.244 nan 8.210 nan 0.000 0.516 1107 K N 8.330 128.698 120.400 -0.054 0.000 2.339 1107 K HA 0.324 4.643 4.320 -0.002 0.000 0.286 1107 K C -0.128 176.311 176.600 -0.268 0.000 1.050 1107 K CA -0.350 55.918 56.287 -0.033 0.000 0.956 1107 K CB 0.719 33.261 32.500 0.071 0.000 0.990 1107 K HN 0.735 nan 8.250 nan 0.000 0.475 1108 R N 0.794 120.939 120.500 -0.592 0.000 2.947 1108 R HA 0.364 4.702 4.340 -0.002 0.000 0.253 1108 R C -0.932 175.161 176.300 -0.346 0.000 1.208 1108 R CA -0.885 54.904 56.100 -0.519 0.000 1.012 1108 R CB 0.504 30.397 30.300 -0.678 0.000 1.267 1108 R HN 0.542 nan 8.270 nan 0.000 0.473 1109 T N -0.629 113.817 114.554 -0.181 0.000 2.899 1109 T HA 0.282 4.631 4.350 -0.002 0.000 0.295 1109 T C 0.620 175.378 174.700 0.096 0.000 1.033 1109 T CA -0.786 61.304 62.100 -0.018 0.000 1.084 1109 T CB 1.075 69.939 68.868 -0.006 0.000 0.979 1109 T HN 0.319 nan 8.240 nan 0.000 0.532 1110 V N 1.865 121.901 119.914 0.204 0.000 2.617 1110 V HA 0.426 4.544 4.120 -0.002 0.000 0.304 1110 V C 0.745 176.986 176.094 0.245 0.000 1.040 1110 V CA 0.007 62.493 62.300 0.309 0.000 1.149 1110 V CB -0.279 31.680 31.823 0.227 0.000 0.914 1110 V HN 1.232 nan 8.190 nan 0.000 0.487 1111 A N 4.627 127.634 122.820 0.312 0.000 2.353 1111 A HA 0.827 5.145 4.320 -0.002 0.000 0.299 1111 A C 0.074 177.760 177.584 0.169 0.000 1.089 1111 A CA -0.232 51.926 52.037 0.203 0.000 0.736 1111 A CB 1.210 20.310 19.000 0.167 0.000 1.195 1111 A HN 1.339 nan 8.150 nan 0.000 0.447 1112 A N 4.260 127.138 122.820 0.096 0.000 2.445 1112 A HA 0.640 4.958 4.320 -0.002 0.000 0.242 1112 A C -2.168 175.381 177.584 -0.058 0.000 1.075 1112 A CA -0.962 51.075 52.037 0.000 0.000 0.777 1112 A CB -0.318 18.693 19.000 0.018 0.000 1.013 1112 A HN 0.611 nan 8.150 nan 0.000 0.493 1113 P HA 0.277 nan 4.420 nan 0.000 0.281 1113 P C -0.657 176.570 177.300 -0.121 0.000 1.249 1113 P CA -0.327 62.699 63.100 -0.124 0.000 0.810 1113 P CB 1.317 32.759 31.700 -0.431 0.000 1.008 1114 S N 0.787 116.449 115.700 -0.065 0.000 2.457 1114 S HA 0.374 4.843 4.470 -0.002 0.000 0.289 1114 S C 0.051 174.428 174.600 -0.372 0.000 1.163 1114 S CA -0.550 57.521 58.200 -0.214 0.000 1.078 1114 S CB 0.589 63.750 63.200 -0.065 0.000 0.987 1114 S HN 0.200 nan 8.310 nan 0.000 0.482 1115 V N 4.623 124.180 119.914 -0.596 0.000 2.459 1115 V HA 0.633 4.751 4.120 -0.002 0.000 0.295 1115 V C -0.836 174.783 176.094 -0.791 0.000 1.029 1115 V CA -0.542 61.455 62.300 -0.505 0.000 0.874 1115 V CB 0.690 32.323 31.823 -0.316 0.000 0.985 1115 V HN 0.781 nan 8.190 nan 0.000 0.438 1116 F N 3.836 123.741 119.950 -0.075 0.000 2.613 1116 F HA 0.719 5.245 4.527 -0.002 0.000 0.314 1116 F C -0.321 175.345 175.800 -0.223 0.000 1.075 1116 F CA -0.761 57.126 58.000 -0.188 0.000 0.945 1116 F CB 2.150 40.999 39.000 -0.251 0.000 1.310 1116 F HN 0.328 nan 8.300 nan 0.000 0.467 1117 I N 1.472 121.944 120.570 -0.164 0.000 2.582 1117 I HA 0.561 4.729 4.170 -0.002 0.000 0.292 1117 I C -1.877 174.037 176.117 -0.339 0.000 1.066 1117 I CA -0.620 60.645 61.300 -0.059 0.000 1.053 1117 I CB 1.599 39.701 38.000 0.171 0.000 1.241 1117 I HN 0.452 nan 8.210 nan 0.000 0.421 1118 F N 8.060 128.098 119.950 0.147 0.000 2.477 1118 F HA 0.561 5.087 4.527 -0.002 0.000 0.335 1118 F C -2.198 173.539 175.800 -0.105 0.000 1.130 1118 F CA -2.016 55.980 58.000 -0.007 0.000 0.948 1118 F CB 1.493 40.499 39.000 0.010 0.000 1.154 1118 F HN 0.221 nan 8.300 nan 0.000 0.439 1119 P HA 0.217 nan 4.420 nan 0.000 0.276 1119 P C -2.675 174.517 177.300 -0.179 0.000 1.252 1119 P CA -1.682 61.150 63.100 -0.446 0.000 0.802 1119 P CB 0.474 31.549 31.700 -1.042 0.000 1.035 1120 P HA -0.014 nan 4.420 nan 0.000 0.266 1120 P C 0.291 177.510 177.300 -0.136 0.000 1.195 1120 P CA 0.293 63.260 63.100 -0.222 0.000 0.768 1120 P CB 0.260 31.698 31.700 -0.435 0.000 0.838 1121 S N 1.299 116.939 115.700 -0.099 0.000 2.600 1121 S HA 0.083 4.551 4.470 -0.002 0.000 0.265 1121 S C 0.895 175.468 174.600 -0.045 0.000 1.325 1121 S CA -0.335 57.828 58.200 -0.061 0.000 1.002 1121 S CB 0.444 63.610 63.200 -0.056 0.000 0.921 1121 S HN 0.389 nan 8.310 nan 0.000 0.554 1122 D N 0.979 121.368 120.400 -0.019 0.000 2.149 1122 D HA -0.041 4.598 4.640 -0.002 0.000 0.201 1122 D C 1.784 178.078 176.300 -0.009 0.000 0.972 1122 D CA 1.213 55.213 54.000 -0.000 0.000 0.835 1122 D CB -0.314 40.492 40.800 0.010 0.000 0.966 1122 D HN 0.675 nan 8.370 nan 0.000 0.476 1123 E N 0.934 121.123 120.200 -0.018 0.000 2.085 1123 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 1123 E C 1.967 178.551 176.600 -0.027 0.000 0.994 1123 E CA 0.926 57.314 56.400 -0.020 0.000 0.801 1123 E CB -0.345 29.341 29.700 -0.024 0.000 0.743 1123 E HN 0.397 nan 8.360 nan 0.000 0.453 1124 Q N 0.073 119.848 119.800 -0.042 0.000 2.079 1124 Q HA -0.162 4.176 4.340 -0.002 0.000 0.200 1124 Q C 1.779 177.751 176.000 -0.047 0.000 0.974 1124 Q CA 0.937 56.709 55.803 -0.053 0.000 0.840 1124 Q CB -0.046 28.645 28.738 -0.078 0.000 0.898 1124 Q HN 0.185 nan 8.270 nan 0.000 0.430 1125 L N 1.488 122.684 121.223 -0.044 0.000 2.043 1125 L HA -0.209 4.129 4.340 -0.002 0.000 0.212 1125 L C 2.207 179.078 176.870 0.002 0.000 1.075 1125 L CA 1.872 56.702 54.840 -0.018 0.000 0.752 1125 L CB -0.791 41.281 42.059 0.021 0.000 0.891 1125 L HN 0.200 nan 8.230 nan 0.000 0.432 1126 K N -0.952 119.449 120.400 0.001 0.000 2.218 1126 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 1126 K C 2.099 178.699 176.600 -0.001 0.000 1.046 1126 K CA 1.525 57.815 56.287 0.004 0.000 0.933 1126 K CB -0.215 32.285 32.500 0.000 0.000 0.728 1126 K HN 0.281 nan 8.250 nan 0.000 0.454 1127 S N -0.926 114.769 115.700 -0.009 0.000 2.387 1127 S HA -0.008 4.460 4.470 -0.002 0.000 0.226 1127 S C 1.509 176.105 174.600 -0.007 0.000 1.026 1127 S CA 1.109 59.302 58.200 -0.012 0.000 0.972 1127 S CB 0.327 63.514 63.200 -0.021 0.000 0.814 1127 S HN 0.630 nan 8.310 nan 0.000 0.477 1128 G N 0.909 109.706 108.800 -0.006 0.000 2.227 1128 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.168 1128 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.168 1128 G C 0.158 175.054 174.900 -0.006 0.000 1.006 1128 G CA -0.055 45.047 45.100 0.003 0.000 0.684 1128 G HN 0.661 nan 8.290 nan 0.000 0.489 1129 T N -0.957 113.579 114.554 -0.030 0.000 2.855 1129 T HA 0.825 5.174 4.350 -0.002 0.000 0.281 1129 T C -0.175 174.460 174.700 -0.108 0.000 1.007 1129 T CA 0.140 62.208 62.100 -0.054 0.000 1.009 1129 T CB 2.475 71.310 68.868 -0.054 0.000 0.983 1129 T HN 1.597 nan 8.240 nan 0.000 0.455 1130 A N 2.144 124.871 122.820 -0.156 0.000 2.291 1130 A HA 0.685 5.003 4.320 -0.002 0.000 0.311 1130 A C -0.043 177.356 177.584 -0.309 0.000 1.224 1130 A CA -0.817 51.023 52.037 -0.327 0.000 0.821 1130 A CB 0.849 19.544 19.000 -0.508 0.000 1.172 1130 A HN 0.750 nan 8.150 nan 0.000 0.494 1131 S N 1.620 117.147 115.700 -0.287 0.000 2.566 1131 S HA 0.482 4.950 4.470 -0.002 0.000 0.324 1131 S C -0.238 174.236 174.600 -0.210 0.000 1.081 1131 S CA -0.463 57.606 58.200 -0.219 0.000 1.105 1131 S CB 1.134 64.252 63.200 -0.136 0.000 0.981 1131 S HN 0.559 nan 8.310 nan 0.000 0.464 1132 V N 3.943 123.712 119.914 -0.243 0.000 2.481 1132 V HA 0.521 4.640 4.120 -0.002 0.000 0.286 1132 V C -0.114 176.028 176.094 0.080 0.000 1.042 1132 V CA -0.599 61.640 62.300 -0.101 0.000 0.928 1132 V CB 1.543 33.236 31.823 -0.216 0.000 0.986 1132 V HN 0.616 nan 8.190 nan 0.000 0.462 1133 V N 3.808 123.928 119.914 0.344 0.000 2.540 1133 V HA 0.401 4.520 4.120 -0.002 0.000 0.302 1133 V C -0.309 176.160 176.094 0.625 0.000 1.035 1133 V CA -0.502 62.081 62.300 0.471 0.000 0.873 1133 V CB 1.853 33.859 31.823 0.305 0.000 0.992 1133 V HN 1.033 nan 8.190 nan 0.000 0.428 1134 c N 6.872 125.811 118.600 0.564 0.000 2.351 1134 c HA 0.727 5.296 4.570 -0.002 0.000 0.326 1134 c C -0.490 173.757 174.090 0.263 0.000 1.272 1134 c CA -0.537 55.958 56.329 0.277 0.000 1.650 1134 c CB 0.304 42.737 42.510 -0.128 0.000 2.257 1134 c HN 0.933 nan 8.230 nan 0.000 0.505 1135 L N 6.557 127.943 121.223 0.272 0.000 2.349 1135 L HA 0.637 4.975 4.340 -0.002 0.000 0.278 1135 L C -1.589 175.413 176.870 0.219 0.000 0.996 1135 L CA -0.572 54.458 54.840 0.316 0.000 0.825 1135 L CB 1.415 43.789 42.059 0.525 0.000 1.243 1135 L HN 0.614 nan 8.230 nan 0.000 0.412 1136 L N 5.048 126.378 121.223 0.178 0.000 2.280 1136 L HA 0.440 4.779 4.340 -0.002 0.000 0.287 1136 L C -0.193 176.866 176.870 0.315 0.000 1.023 1136 L CA -0.059 54.844 54.840 0.106 0.000 0.819 1136 L CB 1.162 43.161 42.059 -0.100 0.000 1.212 1136 L HN 0.524 nan 8.230 nan 0.000 0.420 1137 N N 1.929 120.803 118.700 0.290 0.000 2.443 1137 N HA 0.343 5.081 4.740 -0.002 0.000 0.295 1137 N C -0.635 175.051 175.510 0.293 0.000 1.076 1137 N CA -0.456 52.782 53.050 0.312 0.000 0.919 1137 N CB 0.727 39.416 38.487 0.337 0.000 1.176 1137 N HN 0.432 nan 8.380 nan 0.000 0.487 1138 N N 1.104 119.921 118.700 0.195 0.000 2.676 1138 N HA -0.231 4.508 4.740 -0.002 0.000 0.290 1138 N C -1.495 174.104 175.510 0.148 0.000 1.109 1138 N CA 0.967 54.070 53.050 0.088 0.000 0.779 1138 N CB -1.248 37.279 38.487 0.068 0.000 0.947 1138 N HN 0.436 nan 8.380 nan 0.000 0.566 1139 F N -1.050 118.935 119.950 0.057 0.000 2.620 1139 F HA 0.849 5.375 4.527 -0.003 0.000 0.320 1139 F C -0.675 175.265 175.800 0.234 0.000 1.069 1139 F CA -1.504 56.506 58.000 0.016 0.000 0.953 1139 F CB 1.524 40.369 39.000 -0.258 0.000 1.322 1139 F HN 0.084 nan 8.300 nan 0.000 0.479 1140 Y N 1.367 121.862 120.300 0.325 0.000 2.480 1140 Y HA 0.561 5.109 4.550 -0.003 0.000 0.329 1140 Y C -3.019 173.168 175.900 0.479 0.000 1.127 1140 Y CA -2.302 56.009 58.100 0.352 0.000 1.037 1140 Y CB 2.470 41.028 38.460 0.164 0.000 1.320 1140 Y HN 0.442 nan 8.280 nan 0.000 0.446 1141 P HA 0.191 nan 4.420 nan 0.000 0.280 1141 P C 0.252 177.490 177.300 -0.103 0.000 1.278 1141 P CA 0.042 62.710 63.100 -0.720 0.000 0.787 1141 P CB 0.710 32.146 31.700 -0.440 0.000 1.163 1142 R N -0.239 120.062 120.500 -0.331 0.000 2.090 1142 R HA -0.070 4.268 4.340 -0.002 0.000 0.228 1142 R C 0.031 176.363 176.300 0.053 0.000 1.110 1142 R CA 1.036 56.896 56.100 -0.399 0.000 0.973 1142 R CB -0.325 29.400 30.300 -0.959 0.000 0.869 1142 R HN 0.457 nan 8.270 nan 0.000 0.440 1143 E N 0.331 120.514 120.200 -0.027 0.000 2.465 1143 E HA 0.219 4.568 4.350 -0.002 0.000 0.260 1143 E C -0.985 175.653 176.600 0.064 0.000 0.980 1143 E CA 0.690 57.087 56.400 -0.004 0.000 0.927 1143 E CB 1.338 30.993 29.700 -0.075 0.000 0.934 1143 E HN 0.410 nan 8.360 nan 0.000 0.459 1144 A N 3.228 126.067 122.820 0.032 0.000 2.605 1144 A HA 0.539 4.858 4.320 -0.002 0.000 0.294 1144 A C -1.245 176.305 177.584 -0.056 0.000 1.062 1144 A CA -0.902 51.121 52.037 -0.022 0.000 0.682 1144 A CB 1.403 20.305 19.000 -0.163 0.000 1.278 1144 A HN 0.437 nan 8.150 nan 0.000 0.410 1145 K N 1.534 121.887 120.400 -0.077 0.000 2.307 1145 K HA 0.660 4.979 4.320 -0.002 0.000 0.263 1145 K C -1.669 174.869 176.600 -0.103 0.000 0.973 1145 K CA -0.368 55.877 56.287 -0.071 0.000 0.846 1145 K CB 1.432 33.895 32.500 -0.062 0.000 1.100 1145 K HN 0.467 nan 8.250 nan 0.000 0.438 1146 V N 4.951 124.807 119.914 -0.097 0.000 2.407 1146 V HA 0.302 4.420 4.120 -0.002 0.000 0.291 1146 V C -0.760 175.246 176.094 -0.146 0.000 1.018 1146 V CA -0.733 61.473 62.300 -0.158 0.000 0.842 1146 V CB 1.473 33.201 31.823 -0.158 0.000 0.996 1146 V HN 0.829 nan 8.190 nan 0.000 0.426 1147 Q N 2.775 122.461 119.800 -0.191 0.000 2.365 1147 Q HA 0.492 4.831 4.340 -0.002 0.000 0.269 1147 Q C -1.601 174.296 176.000 -0.172 0.000 1.061 1147 Q CA -0.581 55.159 55.803 -0.105 0.000 0.816 1147 Q CB 2.919 31.634 28.738 -0.038 0.000 1.325 1147 Q HN 0.712 nan 8.270 nan 0.000 0.446 1148 W N 1.853 123.161 121.300 0.013 0.000 2.417 1148 W HA 0.435 5.093 4.660 -0.002 0.000 0.317 1148 W C -0.194 176.323 176.519 -0.003 0.000 1.121 1148 W CA -0.367 56.992 57.345 0.022 0.000 1.208 1148 W CB 1.172 30.659 29.460 0.046 0.000 1.253 1148 W HN 0.201 nan 8.180 nan 0.000 0.533 1149 K N 2.341 122.898 120.400 0.263 0.000 2.463 1149 K HA 0.532 4.850 4.320 -0.002 0.000 0.255 1149 K C -1.402 175.224 176.600 0.042 0.000 0.942 1149 K CA -0.905 55.441 56.287 0.099 0.000 0.814 1149 K CB 2.275 34.788 32.500 0.022 0.000 1.122 1149 K HN 0.141 nan 8.250 nan 0.000 0.425 1150 V N 3.861 123.729 119.914 -0.077 0.000 2.304 1150 V HA 0.122 4.241 4.120 -0.002 0.000 0.278 1150 V C -0.360 175.560 176.094 -0.290 0.000 1.018 1150 V CA -0.551 61.567 62.300 -0.304 0.000 0.814 1150 V CB 0.910 32.496 31.823 -0.396 0.000 1.021 1150 V HN 0.901 nan 8.190 nan 0.000 0.440 1151 D N 4.484 124.719 120.400 -0.275 0.000 2.746 1151 D HA -0.185 4.454 4.640 -0.002 0.000 0.236 1151 D C 0.946 177.185 176.300 -0.102 0.000 1.129 1151 D CA 1.002 54.903 54.000 -0.165 0.000 0.691 1151 D CB -0.775 39.963 40.800 -0.103 0.000 1.077 1151 D HN 0.864 nan 8.370 nan 0.000 0.432 1152 N N -3.062 115.582 118.700 -0.092 0.000 2.900 1152 N HA -0.237 4.501 4.740 -0.002 0.000 0.240 1152 N C 0.325 175.808 175.510 -0.044 0.000 0.953 1152 N CA 1.488 54.504 53.050 -0.056 0.000 0.950 1152 N CB -1.251 37.208 38.487 -0.046 0.000 1.102 1152 N HN 0.599 nan 8.380 nan 0.000 0.593 1153 A N 1.316 124.102 122.820 -0.057 0.000 2.320 1153 A HA 0.452 4.771 4.320 -0.002 0.000 0.287 1153 A C 0.634 178.204 177.584 -0.023 0.000 1.181 1153 A CA -0.346 51.666 52.037 -0.042 0.000 0.831 1153 A CB 0.577 19.543 19.000 -0.057 0.000 1.102 1153 A HN 0.215 nan 8.150 nan 0.000 0.513 1154 L N 2.680 123.901 121.223 -0.003 0.000 2.499 1154 L HA 0.088 4.427 4.340 -0.002 0.000 0.273 1154 L C 0.134 177.025 176.870 0.035 0.000 1.195 1154 L CA 0.813 55.666 54.840 0.021 0.000 0.882 1154 L CB 0.421 42.490 42.059 0.017 0.000 1.133 1154 L HN 0.702 nan 8.230 nan 0.000 0.483 1155 Q N 3.062 122.910 119.800 0.080 0.000 2.205 1155 Q HA 0.635 4.973 4.340 -0.002 0.000 0.249 1155 Q C -0.413 175.642 176.000 0.091 0.000 0.948 1155 Q CA -0.424 55.432 55.803 0.088 0.000 0.895 1155 Q CB 1.942 30.775 28.738 0.158 0.000 1.249 1155 Q HN 0.717 nan 8.270 nan 0.000 0.458 1156 S N -2.594 113.145 115.700 0.065 0.000 2.606 1156 S HA 0.506 4.975 4.470 -0.002 0.000 0.290 1156 S C 0.300 174.924 174.600 0.040 0.000 1.103 1156 S CA -0.094 58.143 58.200 0.061 0.000 0.870 1156 S CB 0.959 64.186 63.200 0.046 0.000 1.077 1156 S HN 1.038 nan 8.310 nan 0.000 0.448 1157 G N 2.254 111.080 108.800 0.043 0.000 2.189 1157 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 1157 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 1157 G C 0.180 175.089 174.900 0.016 0.000 0.975 1157 G CA 0.637 45.755 45.100 0.029 0.000 0.644 1157 G HN 1.780 nan 8.290 nan 0.000 0.537 1158 N N -0.244 118.460 118.700 0.008 0.000 2.416 1158 N HA 0.404 5.142 4.740 -0.002 0.000 0.267 1158 N C 0.036 175.507 175.510 -0.065 0.000 1.294 1158 N CA 0.609 53.642 53.050 -0.028 0.000 0.891 1158 N CB 0.280 38.741 38.487 -0.043 0.000 1.238 1158 N HN 1.048 nan 8.380 nan 0.000 0.508 1159 S N -0.944 114.751 115.700 -0.009 0.000 2.607 1159 S HA 0.574 5.043 4.470 -0.002 0.000 0.273 1159 S C -1.398 173.243 174.600 0.069 0.000 1.148 1159 S CA -0.739 57.468 58.200 0.011 0.000 0.833 1159 S CB 2.481 65.744 63.200 0.105 0.000 1.130 1159 S HN 0.122 nan 8.310 nan 0.000 0.470 1160 Q N 0.380 120.235 119.800 0.091 0.000 2.389 1160 Q HA 0.538 4.876 4.340 -0.002 0.000 0.277 1160 Q C -1.324 174.750 176.000 0.124 0.000 1.082 1160 Q CA -0.710 55.147 55.803 0.089 0.000 0.810 1160 Q CB 2.836 31.608 28.738 0.056 0.000 1.374 1160 Q HN 0.777 nan 8.270 nan 0.000 0.422 1161 E N 0.500 120.765 120.200 0.109 0.000 2.263 1161 E HA 0.635 4.984 4.350 -0.002 0.000 0.264 1161 E C -1.280 175.377 176.600 0.095 0.000 0.923 1161 E CA -0.534 55.935 56.400 0.115 0.000 0.802 1161 E CB 2.287 32.050 29.700 0.106 0.000 1.228 1161 E HN 0.358 nan 8.360 nan 0.000 0.417 1162 S N 0.968 116.730 115.700 0.104 0.000 2.566 1162 S HA 0.424 4.893 4.470 -0.002 0.000 0.273 1162 S C -1.670 172.997 174.600 0.112 0.000 1.157 1162 S CA -0.663 57.593 58.200 0.093 0.000 0.938 1162 S CB 1.111 64.359 63.200 0.082 0.000 1.087 1162 S HN 0.206 nan 8.310 nan 0.000 0.474 1163 V N 4.046 124.021 119.914 0.103 0.000 2.555 1163 V HA 0.619 4.737 4.120 -0.002 0.000 0.302 1163 V C 0.868 177.033 176.094 0.120 0.000 1.038 1163 V CA -0.666 61.707 62.300 0.123 0.000 0.887 1163 V CB 1.623 33.500 31.823 0.090 0.000 0.991 1163 V HN 1.014 nan 8.190 nan 0.000 0.434 1164 T N 1.014 115.648 114.554 0.133 0.000 2.754 1164 T HA 0.375 4.724 4.350 -0.002 0.000 0.286 1164 T C 0.091 174.882 174.700 0.152 0.000 0.997 1164 T CA -0.638 61.527 62.100 0.108 0.000 0.982 1164 T CB 0.840 69.750 68.868 0.070 0.000 1.027 1164 T HN 0.610 nan 8.240 nan 0.000 0.529 1165 E N 0.413 120.671 120.200 0.098 0.000 2.369 1165 E HA 0.089 4.438 4.350 -0.002 0.000 0.255 1165 E C 0.167 176.771 176.600 0.006 0.000 1.172 1165 E CA -0.355 56.109 56.400 0.106 0.000 0.932 1165 E CB 0.456 30.190 29.700 0.058 0.000 1.040 1165 E HN 0.725 nan 8.360 nan 0.000 0.454 1166 Q N 1.243 120.989 119.800 -0.091 0.000 2.311 1166 Q HA -0.049 4.290 4.340 -0.002 0.000 0.272 1166 Q C -0.657 175.163 176.000 -0.300 0.000 1.012 1166 Q CA 0.065 55.562 55.803 -0.510 0.000 0.891 1166 Q CB 0.472 28.929 28.738 -0.468 0.000 1.201 1166 Q HN 0.313 nan 8.270 nan 0.000 0.391 1167 D N 1.111 121.313 120.400 -0.330 0.000 2.455 1167 D HA -0.059 4.580 4.640 -0.002 0.000 0.241 1167 D C 0.795 176.993 176.300 -0.170 0.000 1.138 1167 D CA 0.585 54.468 54.000 -0.195 0.000 0.877 1167 D CB 0.853 41.548 40.800 -0.174 0.000 1.187 1167 D HN 0.589 nan 8.370 nan 0.000 0.451 1168 S N 2.805 118.439 115.700 -0.110 0.000 2.489 1168 S HA -0.034 4.435 4.470 -0.002 0.000 0.228 1168 S C 1.353 175.903 174.600 -0.085 0.000 0.995 1168 S CA 0.436 58.583 58.200 -0.088 0.000 0.934 1168 S CB 0.103 63.275 63.200 -0.046 0.000 0.771 1168 S HN 0.464 nan 8.310 nan 0.000 0.522 1169 K N 0.986 121.336 120.400 -0.083 0.000 2.214 1169 K HA 0.069 4.387 4.320 -0.002 0.000 0.201 1169 K C 0.818 177.366 176.600 -0.086 0.000 1.049 1169 K CA 1.208 57.453 56.287 -0.070 0.000 0.978 1169 K CB 0.106 32.576 32.500 -0.050 0.000 0.842 1169 K HN 0.568 nan 8.250 nan 0.000 0.474 1170 D N -1.729 118.607 120.400 -0.106 0.000 2.500 1170 D HA 0.086 4.725 4.640 -0.002 0.000 0.217 1170 D C -0.196 176.002 176.300 -0.170 0.000 1.159 1170 D CA -0.129 53.802 54.000 -0.115 0.000 0.828 1170 D CB 0.720 41.471 40.800 -0.080 0.000 1.039 1170 D HN -0.154 nan 8.370 nan 0.000 0.512 1171 S N -0.695 114.876 115.700 -0.215 0.000 3.561 1171 S HA -0.171 4.298 4.470 -0.002 0.000 0.318 1171 S C 0.513 174.924 174.600 -0.315 0.000 1.181 1171 S CA 1.060 59.081 58.200 -0.298 0.000 0.916 1171 S CB -2.495 60.502 63.200 -0.339 0.000 0.966 1171 S HN 0.843 nan 8.310 nan 0.000 0.550 1172 T N -1.473 112.912 114.554 -0.282 0.000 2.923 1172 T HA 0.784 5.132 4.350 -0.002 0.000 0.281 1172 T C -0.319 174.073 174.700 -0.515 0.000 0.995 1172 T CA -0.648 61.295 62.100 -0.262 0.000 0.985 1172 T CB 1.085 69.880 68.868 -0.122 0.000 1.114 1172 T HN 0.142 nan 8.240 nan 0.000 0.548 1173 Y N -0.758 119.291 120.300 -0.419 0.000 2.587 1173 Y HA 0.673 5.221 4.550 -0.003 0.000 0.337 1173 Y C 0.384 175.883 175.900 -0.668 0.000 1.065 1173 Y CA -0.882 56.883 58.100 -0.559 0.000 1.126 1173 Y CB 2.568 40.572 38.460 -0.759 0.000 1.279 1173 Y HN 0.745 nan 8.280 nan 0.000 0.489 1174 S N 1.885 117.523 115.700 -0.104 0.000 2.548 1174 S HA 0.652 5.120 4.470 -0.002 0.000 0.276 1174 S C -1.697 173.071 174.600 0.280 0.000 1.129 1174 S CA -0.706 57.585 58.200 0.153 0.000 0.931 1174 S CB 1.484 64.760 63.200 0.127 0.000 1.068 1174 S HN 0.577 nan 8.310 nan 0.000 0.480 1175 L N 2.724 124.213 121.223 0.444 0.000 2.371 1175 L HA 0.877 5.215 4.340 -0.002 0.000 0.262 1175 L C -0.868 176.141 176.870 0.232 0.000 1.006 1175 L CA -0.337 54.694 54.840 0.317 0.000 0.818 1175 L CB 2.031 44.309 42.059 0.365 0.000 1.354 1175 L HN 0.778 nan 8.230 nan 0.000 0.415 1176 S N 1.508 117.320 115.700 0.187 0.000 2.521 1176 S HA 0.667 5.136 4.470 -0.002 0.000 0.295 1176 S C -0.907 173.809 174.600 0.193 0.000 1.098 1176 S CA -0.609 57.703 58.200 0.188 0.000 0.999 1176 S CB 1.810 65.109 63.200 0.165 0.000 1.034 1176 S HN 0.630 nan 8.310 nan 0.000 0.483 1177 S N 1.675 117.525 115.700 0.250 0.000 2.519 1177 S HA 0.705 5.173 4.470 -0.002 0.000 0.309 1177 S C -0.977 173.933 174.600 0.517 0.000 1.100 1177 S CA -0.404 58.007 58.200 0.351 0.000 1.059 1177 S CB 1.068 64.462 63.200 0.324 0.000 1.008 1177 S HN 0.818 nan 8.310 nan 0.000 0.478 1178 T N 5.181 119.941 114.554 0.344 0.000 2.786 1178 T HA 0.432 4.781 4.350 -0.002 0.000 0.283 1178 T C -0.887 173.761 174.700 -0.086 0.000 0.992 1178 T CA -0.427 61.770 62.100 0.162 0.000 0.954 1178 T CB 1.056 69.969 68.868 0.074 0.000 0.934 1178 T HN 0.534 nan 8.240 nan 0.000 0.440 1179 L N 4.068 125.012 121.223 -0.465 0.000 2.257 1179 L HA 0.570 4.909 4.340 -0.002 0.000 0.290 1179 L C -0.314 176.327 176.870 -0.382 0.000 1.044 1179 L CA 0.262 54.691 54.840 -0.687 0.000 0.810 1179 L CB 0.843 42.059 42.059 -1.405 0.000 1.193 1179 L HN 0.584 nan 8.230 nan 0.000 0.425 1180 T N 6.764 121.177 114.554 -0.236 0.000 2.791 1180 T HA 0.644 4.993 4.350 -0.002 0.000 0.288 1180 T C -0.315 174.315 174.700 -0.116 0.000 0.999 1180 T CA -0.324 61.678 62.100 -0.163 0.000 0.952 1180 T CB 0.663 69.469 68.868 -0.105 0.000 0.938 1180 T HN 0.444 nan 8.240 nan 0.000 0.444 1181 L N 1.691 122.852 121.223 -0.104 0.000 2.303 1181 L HA 0.656 4.994 4.340 -0.002 0.000 0.256 1181 L C 0.621 177.484 176.870 -0.011 0.000 1.034 1181 L CA -1.322 53.502 54.840 -0.028 0.000 0.832 1181 L CB 2.060 44.142 42.059 0.039 0.000 1.403 1181 L HN 0.639 nan 8.230 nan 0.000 0.419 1182 S N -0.865 114.854 115.700 0.032 0.000 2.603 1182 S HA 0.116 4.585 4.470 -0.002 0.000 0.268 1182 S C 0.713 175.359 174.600 0.077 0.000 1.317 1182 S CA -0.519 57.703 58.200 0.037 0.000 1.012 1182 S CB 1.328 64.554 63.200 0.042 0.000 0.926 1182 S HN 0.743 nan 8.310 nan 0.000 0.539 1183 K N 0.878 121.317 120.400 0.065 0.000 2.209 1183 K HA -0.123 4.195 4.320 -0.002 0.000 0.204 1183 K C 2.061 178.751 176.600 0.150 0.000 1.048 1183 K CA 1.203 57.559 56.287 0.116 0.000 0.940 1183 K CB -0.739 31.807 32.500 0.076 0.000 0.729 1183 K HN 0.764 nan 8.250 nan 0.000 0.451 1184 A N 1.614 124.494 122.820 0.099 0.000 1.855 1184 A HA -0.172 4.146 4.320 -0.002 0.000 0.215 1184 A C 1.630 179.272 177.584 0.097 0.000 1.191 1184 A CA 1.884 53.968 52.037 0.078 0.000 0.613 1184 A CB -0.566 18.465 19.000 0.051 0.000 0.829 1184 A HN 0.369 nan 8.150 nan 0.000 0.442 1185 D N -1.434 119.046 120.400 0.134 0.000 2.117 1185 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 1185 D C 1.685 178.177 176.300 0.320 0.000 0.987 1185 D CA 1.650 55.766 54.000 0.194 0.000 0.829 1185 D CB -0.603 40.314 40.800 0.196 0.000 0.961 1185 D HN 0.576 nan 8.370 nan 0.000 0.460 1186 Y N 1.827 122.238 120.300 0.185 0.000 2.256 1186 Y HA -0.164 4.385 4.550 -0.002 0.000 0.288 1186 Y C 1.677 177.729 175.900 0.254 0.000 1.155 1186 Y CA 1.430 59.681 58.100 0.250 0.000 1.203 1186 Y CB -0.108 38.396 38.460 0.072 0.000 0.980 1186 Y HN 0.024 nan 8.280 nan 0.000 0.530 1187 E N -0.166 120.054 120.200 0.033 0.000 2.427 1187 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 1187 E C 1.563 178.072 176.600 -0.153 0.000 1.028 1187 E CA 0.404 56.743 56.400 -0.101 0.000 0.864 1187 E CB -0.011 29.680 29.700 -0.015 0.000 0.813 1187 E HN 0.330 nan 8.360 nan 0.000 0.514 1188 K N 0.799 121.051 120.400 -0.246 0.000 2.417 1188 K HA 0.008 4.327 4.320 -0.002 0.000 0.196 1188 K C -0.354 175.796 176.600 -0.750 0.000 1.023 1188 K CA 0.177 56.182 56.287 -0.469 0.000 1.122 1188 K CB 0.308 32.493 32.500 -0.525 0.000 0.850 1188 K HN 0.091 nan 8.250 nan 0.000 0.521 1189 H N -0.625 118.395 119.070 -0.082 0.000 2.821 1189 H HA 0.143 4.697 4.556 -0.003 0.000 0.373 1189 H C -0.201 175.002 175.328 -0.209 0.000 1.165 1189 H CA -0.616 55.321 56.048 -0.184 0.000 1.154 1189 H CB 2.216 31.800 29.762 -0.295 0.000 1.765 1189 H HN -0.110 nan 8.280 nan 0.000 0.549 1190 K N 1.056 121.372 120.400 -0.140 0.000 2.306 1190 K HA 0.160 4.479 4.320 -0.002 0.000 0.200 1190 K C 0.060 176.551 176.600 -0.183 0.000 1.083 1190 K CA 0.239 56.463 56.287 -0.105 0.000 0.959 1190 K CB 1.016 33.475 32.500 -0.067 0.000 0.994 1190 K HN 0.201 nan 8.250 nan 0.000 0.492 1191 V N 1.784 121.497 119.914 -0.335 0.000 2.435 1191 V HA 0.379 4.498 4.120 -0.002 0.000 0.290 1191 V C -1.787 173.914 176.094 -0.656 0.000 1.030 1191 V CA -0.652 61.431 62.300 -0.362 0.000 0.881 1191 V CB 0.937 32.635 31.823 -0.207 0.000 0.983 1191 V HN 0.155 nan 8.190 nan 0.000 0.445 1192 Y N 5.017 125.055 120.300 -0.436 0.000 2.326 1192 Y HA 0.791 5.340 4.550 -0.002 0.000 0.329 1192 Y C 0.297 176.100 175.900 -0.162 0.000 0.973 1192 Y CA -0.195 57.709 58.100 -0.326 0.000 1.162 1192 Y CB 2.081 40.197 38.460 -0.572 0.000 1.147 1192 Y HN 0.865 nan 8.280 nan 0.000 0.456 1193 A N 1.733 124.636 122.820 0.138 0.000 2.413 1193 A HA 0.719 5.037 4.320 -0.002 0.000 0.307 1193 A C -1.420 176.181 177.584 0.028 0.000 1.087 1193 A CA -0.729 51.358 52.037 0.084 0.000 0.750 1193 A CB 1.238 20.235 19.000 -0.005 0.000 1.296 1193 A HN 0.825 nan 8.150 nan 0.000 0.423 1194 c N 1.559 120.064 118.600 -0.158 0.000 2.281 1194 c HA 0.722 5.290 4.570 -0.002 0.000 0.323 1194 c C -0.199 173.714 174.090 -0.295 0.000 1.270 1194 c CA -0.301 55.748 56.329 -0.466 0.000 1.559 1194 c CB -0.032 42.139 42.510 -0.566 0.000 2.239 1194 c HN 0.932 nan 8.230 nan 0.000 0.488 1195 E N 4.135 124.163 120.200 -0.286 0.000 2.109 1195 E HA 0.617 4.966 4.350 -0.002 0.000 0.278 1195 E C -1.225 175.255 176.600 -0.200 0.000 0.954 1195 E CA -0.239 56.048 56.400 -0.188 0.000 0.779 1195 E CB 1.081 30.704 29.700 -0.127 0.000 1.093 1195 E HN 0.539 nan 8.360 nan 0.000 0.401 1196 V N 4.551 124.360 119.914 -0.175 0.000 2.487 1196 V HA 0.541 4.660 4.120 -0.002 0.000 0.298 1196 V C -0.260 175.761 176.094 -0.123 0.000 1.028 1196 V CA -0.568 61.629 62.300 -0.171 0.000 0.860 1196 V CB 1.781 33.479 31.823 -0.208 0.000 0.991 1196 V HN 0.862 nan 8.190 nan 0.000 0.427 1197 T N 1.099 115.592 114.554 -0.101 0.000 2.812 1197 T HA 0.663 5.011 4.350 -0.002 0.000 0.282 1197 T C -0.944 173.740 174.700 -0.027 0.000 0.990 1197 T CA -0.556 61.506 62.100 -0.063 0.000 0.960 1197 T CB 1.508 70.338 68.868 -0.063 0.000 0.948 1197 T HN 0.828 nan 8.240 nan 0.000 0.438 1198 H N 2.300 121.297 119.070 -0.123 0.000 2.974 1198 H HA 0.267 4.821 4.556 -0.002 0.000 0.366 1198 H C 0.787 176.080 175.328 -0.060 0.000 1.155 1198 H CA -0.367 55.612 56.048 -0.116 0.000 1.186 1198 H CB 2.603 32.255 29.762 -0.183 0.000 1.799 1198 H HN 0.867 nan 8.280 nan 0.000 0.541 1199 Q N 2.855 122.301 119.800 -0.591 0.000 2.156 1199 Q HA -0.147 4.192 4.340 -0.002 0.000 0.211 1199 Q C 1.360 177.349 176.000 -0.018 0.000 0.995 1199 Q CA 2.566 58.196 55.803 -0.288 0.000 0.877 1199 Q CB -0.523 28.013 28.738 -0.337 0.000 0.920 1199 Q HN 0.834 nan 8.270 nan 0.000 0.416 1200 G N 0.047 109.007 108.800 0.267 0.000 2.776 1200 G HA2 0.083 4.042 3.960 -0.002 0.000 0.209 1200 G HA3 0.083 4.042 3.960 -0.002 0.000 0.209 1200 G C 0.116 175.111 174.900 0.157 0.000 1.145 1200 G CA -0.070 45.194 45.100 0.272 0.000 0.791 1200 G HN 0.254 nan 8.290 nan 0.000 0.530 1201 L N 1.517 122.815 121.223 0.125 0.000 2.294 1201 L HA 0.196 4.534 4.340 -0.002 0.000 0.283 1201 L C 1.679 178.557 176.870 0.013 0.000 1.015 1201 L CA -0.514 54.353 54.840 0.046 0.000 0.831 1201 L CB 1.879 43.952 42.059 0.023 0.000 1.217 1201 L HN 0.218 nan 8.230 nan 0.000 0.420 1202 S N 1.158 116.862 115.700 0.006 0.000 2.368 1202 S HA -0.077 4.392 4.470 -0.002 0.000 0.225 1202 S C 0.811 175.403 174.600 -0.013 0.000 1.030 1202 S CA 0.714 58.912 58.200 -0.004 0.000 0.999 1202 S CB -0.130 63.068 63.200 -0.003 0.000 0.844 1202 S HN 0.648 nan 8.310 nan 0.000 0.459 1203 S N 1.348 117.037 115.700 -0.018 0.000 2.513 1203 S HA 0.683 5.151 4.470 -0.002 0.000 0.299 1203 S C -3.374 171.205 174.600 -0.036 0.000 1.087 1203 S CA -1.872 56.312 58.200 -0.026 0.000 1.012 1203 S CB 1.312 64.496 63.200 -0.026 0.000 1.044 1203 S HN 0.022 nan 8.310 nan 0.000 0.485 1204 P HA 0.198 nan 4.420 nan 0.000 0.265 1204 P C -0.813 176.447 177.300 -0.067 0.000 1.222 1204 P CA -0.179 62.887 63.100 -0.057 0.000 0.767 1204 P CB 0.309 31.976 31.700 -0.056 0.000 0.801 1205 V N 4.617 124.480 119.914 -0.084 0.000 2.583 1205 V HA 0.247 4.365 4.120 -0.002 0.000 0.287 1205 V C 0.675 176.702 176.094 -0.111 0.000 1.051 1205 V CA 0.346 62.587 62.300 -0.097 0.000 1.010 1205 V CB 1.184 32.935 31.823 -0.119 0.000 0.988 1205 V HN 0.475 nan 8.190 nan 0.000 0.478 1206 T N 5.486 119.982 114.554 -0.097 0.000 2.841 1206 T HA 0.448 4.797 4.350 -0.002 0.000 0.285 1206 T C -0.515 174.136 174.700 -0.081 0.000 0.991 1206 T CA -0.803 61.240 62.100 -0.096 0.000 0.966 1206 T CB 1.147 69.972 68.868 -0.072 0.000 0.962 1206 T HN 0.461 nan 8.240 nan 0.000 0.438 1207 K N 2.534 122.882 120.400 -0.085 0.000 2.292 1207 K HA 0.772 5.090 4.320 -0.002 0.000 0.257 1207 K C -0.349 176.269 176.600 0.031 0.000 0.940 1207 K CA -0.654 55.611 56.287 -0.037 0.000 0.811 1207 K CB 2.016 34.479 32.500 -0.063 0.000 1.120 1207 K HN 0.820 nan 8.250 nan 0.000 0.428 1208 S N 1.177 116.930 115.700 0.087 0.000 2.671 1208 S HA 0.847 5.315 4.470 -0.002 0.000 0.277 1208 S C -0.896 173.854 174.600 0.250 0.000 1.165 1208 S CA -0.957 57.319 58.200 0.126 0.000 0.822 1208 S CB 1.369 64.582 63.200 0.021 0.000 1.150 1208 S HN 0.531 nan 8.310 nan 0.000 0.479 1209 F N -1.280 118.761 119.950 0.152 0.000 2.693 1209 F HA 0.671 5.197 4.527 -0.002 0.000 0.309 1209 F C -1.719 174.189 175.800 0.180 0.000 1.129 1209 F CA -1.106 56.981 58.000 0.145 0.000 0.948 1209 F CB 0.900 39.992 39.000 0.153 0.000 1.315 1209 F HN 0.650 nan 8.300 nan 0.000 0.447 1210 N N 1.728 120.620 118.700 0.320 0.000 2.408 1210 N HA 0.360 5.099 4.740 -0.002 0.000 0.280 1210 N C -1.076 174.660 175.510 0.377 0.000 1.002 1210 N CA -1.077 52.093 53.050 0.199 0.000 0.907 1210 N CB 1.403 39.964 38.487 0.122 0.000 1.161 1210 N HN 0.404 nan 8.380 nan 0.000 0.488 1211 R N 2.021 122.717 120.500 0.326 0.000 2.501 1211 R HA -0.006 4.333 4.340 -0.002 0.000 0.319 1211 R C 0.961 177.385 176.300 0.207 0.000 0.913 1211 R CA 0.669 56.965 56.100 0.327 0.000 1.104 1211 R CB -0.412 29.957 30.300 0.115 0.000 0.901 1211 R HN 0.937 nan 8.270 nan 0.000 0.407 1212 G N 0.000 108.924 108.800 0.207 0.000 5.446 1212 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1212 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1212 G CA 0.000 45.178 45.100 0.129 0.000 0.502 1212 G HN 0.000 nan 8.290 nan 0.000 0.925