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 1nkk_1_C DATA FIRST_RESID 1006 DATA SEQUENCE QQSQAVAPVY VGGFLARYDQ SPDEARLLLP RDVVEHWLHA QXXXXXXXXV DATA SEQUENCE ALPLNINHDD TAVVGHVAAM QSVRDGLFCL GCVTSPRFLE IVRRASEKSE DATA SEQUENCE LVSRGPVSPL QPDKVVEFLS GSYAGLSLSS RRCDDVXXXX XXXXXETTPF DATA SEQUENCE KHVALCSVGR RRGTLAVYGR DPEWVTQRFP DLTAADRDGL RAQWQRCXXX DATA SEQUENCE XXXXXGDPFR SDSYGLLGNS VDALYIRERL PKLRYDKQLV GVTERESYVK DATA SEQUENCE A 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 1006 Q HA 0.000 nan 4.340 nan 0.000 0.214 1006 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 1006 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 1006 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 1007 Q N 0.442 120.215 119.800 -0.045 0.000 2.079 1007 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 1007 Q C 1.902 177.873 176.000 -0.049 0.000 0.974 1007 Q CA 1.675 57.446 55.803 -0.054 0.000 0.840 1007 Q CB -0.146 28.560 28.738 -0.054 0.000 0.898 1007 Q HN 0.416 nan 8.270 nan 0.000 0.430 1008 S N 1.237 116.915 115.700 -0.037 0.000 2.368 1008 S HA -0.286 4.184 4.470 0.000 0.000 0.226 1008 S C 2.062 176.644 174.600 -0.029 0.000 1.044 1008 S CA 2.117 60.299 58.200 -0.029 0.000 1.062 1008 S CB -0.179 63.008 63.200 -0.021 0.000 0.931 1008 S HN 0.542 nan 8.310 nan 0.000 0.440 1009 Q N 0.245 120.028 119.800 -0.030 0.000 2.167 1009 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 1009 Q C 2.175 178.151 176.000 -0.039 0.000 0.970 1009 Q CA 1.356 57.142 55.803 -0.028 0.000 0.855 1009 Q CB -0.615 28.106 28.738 -0.028 0.000 0.911 1009 Q HN 0.553 nan 8.270 nan 0.000 0.438 1010 A N 1.048 123.836 122.820 -0.054 0.000 2.070 1010 A HA -0.044 4.276 4.320 0.000 0.000 0.220 1010 A C 1.973 179.515 177.584 -0.068 0.000 1.159 1010 A CA 1.258 53.252 52.037 -0.072 0.000 0.656 1010 A CB -0.260 18.687 19.000 -0.087 0.000 0.800 1010 A HN 0.306 nan 8.150 nan 0.000 0.453 1011 V N -0.407 119.474 119.914 -0.056 0.000 3.249 1011 V HA 0.515 4.635 4.120 0.000 0.000 0.338 1011 V C 0.934 177.012 176.094 -0.026 0.000 1.363 1011 V CA 0.260 62.529 62.300 -0.051 0.000 1.205 1011 V CB -0.866 30.924 31.823 -0.056 0.000 1.164 1011 V HN 0.599 nan 8.190 nan 0.000 0.458 1012 A N 1.323 124.132 122.820 -0.018 0.000 2.313 1012 A HA 0.678 4.998 4.320 0.000 0.000 0.261 1012 A C -2.284 175.303 177.584 0.006 0.000 1.090 1012 A CA -1.260 50.777 52.037 0.001 0.000 0.807 1012 A CB -0.219 18.787 19.000 0.010 0.000 1.055 1012 A HN 0.409 nan 8.150 nan 0.000 0.492 1013 P HA 0.173 nan 4.420 nan 0.000 0.264 1013 P C -0.962 176.324 177.300 -0.023 0.000 1.179 1013 P CA 0.296 63.373 63.100 -0.038 0.000 0.763 1013 P CB 0.350 32.011 31.700 -0.065 0.000 0.806 1014 V N 4.350 124.231 119.914 -0.056 0.000 2.487 1014 V HA 0.291 4.411 4.120 0.000 0.000 0.298 1014 V C -0.532 175.543 176.094 -0.031 0.000 1.028 1014 V CA -0.536 61.796 62.300 0.053 0.000 0.860 1014 V CB 0.977 32.887 31.823 0.144 0.000 0.991 1014 V HN 0.375 nan 8.190 nan 0.000 0.427 1015 Y N 3.126 123.457 120.300 0.053 0.000 2.320 1015 Y HA 0.659 5.209 4.550 0.000 0.000 0.324 1015 Y C 0.235 176.123 175.900 -0.020 0.000 1.190 1015 Y CA -0.421 57.666 58.100 -0.022 0.000 1.215 1015 Y CB 1.852 40.261 38.460 -0.085 0.000 1.221 1015 Y HN 0.420 nan 8.280 nan 0.000 0.486 1016 V N 2.566 122.470 119.914 -0.016 0.000 2.733 1016 V HA 0.934 5.054 4.120 0.000 0.000 0.306 1016 V C -0.593 175.374 176.094 -0.211 0.000 1.084 1016 V CA -0.125 62.014 62.300 -0.269 0.000 0.905 1016 V CB 1.492 32.970 31.823 -0.575 0.000 1.010 1016 V HN 0.879 nan 8.190 nan 0.000 0.424 1017 G N 3.123 111.819 108.800 -0.174 0.000 2.733 1017 G HA2 0.965 4.925 3.960 0.000 0.000 0.288 1017 G HA3 0.965 4.925 3.960 0.000 0.000 0.288 1017 G C -0.249 174.381 174.900 -0.449 0.000 1.373 1017 G CA -0.321 44.577 45.100 -0.336 0.000 0.895 1017 G HN 1.786 nan 8.290 nan 0.000 0.479 1018 G N -1.737 106.272 108.800 -1.317 0.000 2.341 1018 G HA2 0.432 4.392 3.960 0.000 0.000 0.293 1018 G HA3 0.432 4.392 3.960 0.000 0.000 0.293 1018 G C -1.677 172.511 174.900 -1.187 0.000 1.298 1018 G CA -0.986 43.539 45.100 -0.959 0.000 0.868 1018 G HN 0.554 nan 8.290 nan 0.000 0.540 1019 F N 0.558 120.236 119.950 -0.452 0.000 2.396 1019 F HA 0.504 5.031 4.527 -0.000 0.000 0.343 1019 F C 1.721 177.397 175.800 -0.207 0.000 1.104 1019 F CA -0.515 57.312 58.000 -0.288 0.000 1.161 1019 F CB 1.568 40.510 39.000 -0.097 0.000 1.146 1019 F HN 0.268 nan 8.300 nan 0.000 0.522 1020 L N 2.430 123.620 121.223 -0.055 0.000 2.307 1020 L HA 0.308 4.648 4.340 0.000 0.000 0.211 1020 L C 0.621 177.526 176.870 0.057 0.000 1.099 1020 L CA 0.336 55.166 54.840 -0.017 0.000 0.816 1020 L CB -0.121 41.909 42.059 -0.048 0.000 0.952 1020 L HN 0.689 nan 8.230 nan 0.000 0.455 1021 A N -0.327 122.534 122.820 0.068 0.000 2.577 1021 A HA 0.602 4.922 4.320 0.000 0.000 0.297 1021 A C -1.038 176.492 177.584 -0.090 0.000 1.060 1021 A CA -0.647 51.401 52.037 0.018 0.000 0.697 1021 A CB 1.323 20.339 19.000 0.028 0.000 1.281 1021 A HN -0.033 nan 8.150 nan 0.000 0.402 1022 R N 1.669 122.094 120.500 -0.126 0.000 2.343 1022 R HA 0.354 4.694 4.340 0.000 0.000 0.320 1022 R C -0.304 175.908 176.300 -0.146 0.000 0.956 1022 R CA -0.457 55.501 56.100 -0.237 0.000 0.836 1022 R CB 0.834 31.016 30.300 -0.196 0.000 1.151 1022 R HN 0.828 nan 8.270 nan 0.000 0.450 1023 Y N 1.300 121.615 120.300 0.026 0.000 2.274 1023 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 1023 Y C 2.017 177.921 175.900 0.007 0.000 1.145 1023 Y CA 1.291 59.405 58.100 0.023 0.000 1.203 1023 Y CB -0.136 38.342 38.460 0.030 0.000 0.984 1023 Y HN 0.591 nan 8.280 nan 0.000 0.533 1024 D N -0.491 119.980 120.400 0.119 0.000 2.363 1024 D HA -0.096 4.544 4.640 0.000 0.000 0.226 1024 D C -0.081 176.253 176.300 0.056 0.000 1.020 1024 D CA 0.432 54.475 54.000 0.071 0.000 0.892 1024 D CB -0.005 40.814 40.800 0.032 0.000 0.900 1024 D HN 0.266 nan 8.370 nan 0.000 0.531 1025 Q N 0.820 120.655 119.800 0.057 0.000 2.322 1025 Q HA 0.229 4.569 4.340 0.000 0.000 0.265 1025 Q C -0.923 175.112 176.000 0.057 0.000 0.985 1025 Q CA -0.397 55.441 55.803 0.059 0.000 0.849 1025 Q CB 2.197 30.971 28.738 0.060 0.000 1.274 1025 Q HN 0.008 nan 8.270 nan 0.000 0.449 1026 S N 3.993 119.720 115.700 0.046 0.000 2.439 1026 S HA 0.395 4.865 4.470 0.000 0.000 0.282 1026 S C -2.113 172.503 174.600 0.026 0.000 1.170 1026 S CA -1.048 57.173 58.200 0.035 0.000 1.054 1026 S CB 0.248 63.463 63.200 0.025 0.000 0.956 1026 S HN 0.257 nan 8.310 nan 0.000 0.490 1027 P HA 0.094 nan 4.420 nan 0.000 0.270 1027 P C 0.376 177.682 177.300 0.011 0.000 1.227 1027 P CA -0.260 62.855 63.100 0.025 0.000 0.788 1027 P CB 0.406 32.127 31.700 0.034 0.000 0.926 1028 D N -0.397 120.006 120.400 0.005 0.000 2.323 1028 D HA -0.045 4.595 4.640 0.000 0.000 0.209 1028 D C 0.299 176.601 176.300 0.004 0.000 0.973 1028 D CA 0.653 54.651 54.000 -0.003 0.000 0.874 1028 D CB 0.516 41.309 40.800 -0.012 0.000 0.930 1028 D HN 0.530 nan 8.370 nan 0.000 0.521 1029 E N -0.570 119.637 120.200 0.011 0.000 2.312 1029 E HA 0.495 4.845 4.350 0.000 0.000 0.267 1029 E C 0.080 176.690 176.600 0.016 0.000 0.894 1029 E CA -0.703 55.705 56.400 0.013 0.000 0.773 1029 E CB 2.147 31.856 29.700 0.015 0.000 1.241 1029 E HN -0.126 nan 8.360 nan 0.000 0.432 1030 A N 3.344 126.172 122.820 0.014 0.000 1.969 1030 A HA -0.087 4.233 4.320 0.000 0.000 0.218 1030 A C 1.875 179.471 177.584 0.020 0.000 1.169 1030 A CA 1.093 53.139 52.037 0.015 0.000 0.635 1030 A CB -0.224 18.782 19.000 0.010 0.000 0.810 1030 A HN 0.666 nan 8.150 nan 0.000 0.445 1031 R N -0.800 119.713 120.500 0.022 0.000 2.307 1031 R HA 0.186 4.526 4.340 0.000 0.000 0.199 1031 R C 0.877 177.203 176.300 0.043 0.000 1.000 1031 R CA 0.271 56.388 56.100 0.029 0.000 1.023 1031 R CB -0.205 30.109 30.300 0.023 0.000 0.908 1031 R HN 0.487 nan 8.270 nan 0.000 0.473 1032 L N 0.826 122.074 121.223 0.042 0.000 2.611 1032 L HA 0.082 4.422 4.340 0.000 0.000 0.229 1032 L C -0.182 176.726 176.870 0.063 0.000 1.137 1032 L CA -0.381 54.492 54.840 0.056 0.000 0.901 1032 L CB 0.098 42.186 42.059 0.050 0.000 1.098 1032 L HN 0.036 nan 8.230 nan 0.000 0.456 1033 L N 0.866 122.119 121.223 0.049 0.000 2.485 1033 L HA 0.077 4.417 4.340 0.000 0.000 0.275 1033 L C -0.178 176.720 176.870 0.046 0.000 1.207 1033 L CA 0.671 55.536 54.840 0.042 0.000 0.855 1033 L CB 0.856 42.926 42.059 0.018 0.000 1.114 1033 L HN -0.043 nan 8.230 nan 0.000 0.485 1034 L N 5.980 127.236 121.223 0.055 0.000 2.408 1034 L HA 0.386 4.726 4.340 0.000 0.000 0.260 1034 L C -2.475 174.472 176.870 0.128 0.000 1.305 1034 L CA -0.731 54.138 54.840 0.049 0.000 0.850 1034 L CB 0.869 43.008 42.059 0.132 0.000 1.004 1034 L HN 0.422 nan 8.230 nan 0.000 0.506 1035 P HA 0.229 nan 4.420 nan 0.000 0.276 1035 P C 0.543 177.749 177.300 -0.158 0.000 1.244 1035 P CA -0.492 62.597 63.100 -0.019 0.000 0.801 1035 P CB 1.154 32.795 31.700 -0.099 0.000 1.006 1036 R N 1.741 121.843 120.500 -0.663 0.000 2.117 1036 R HA -0.228 4.112 4.340 0.000 0.000 0.243 1036 R C 1.424 177.543 176.300 -0.302 0.000 1.143 1036 R CA 2.643 58.237 56.100 -0.844 0.000 0.968 1036 R CB -0.684 28.901 30.300 -1.192 0.000 0.863 1036 R HN 0.624 nan 8.270 nan 0.000 0.444 1037 D N -1.137 119.116 120.400 -0.245 0.000 2.269 1037 D HA -0.095 4.545 4.640 0.000 0.000 0.208 1037 D C 1.621 177.836 176.300 -0.142 0.000 0.963 1037 D CA 0.725 54.639 54.000 -0.144 0.000 0.864 1037 D CB 0.148 40.876 40.800 -0.120 0.000 0.936 1037 D HN 0.129 nan 8.370 nan 0.000 0.505 1038 V N 0.234 119.986 119.914 -0.270 0.000 2.500 1038 V HA -0.122 3.998 4.120 0.000 0.000 0.243 1038 V C 2.580 178.364 176.094 -0.516 0.000 1.039 1038 V CA 0.739 62.704 62.300 -0.558 0.000 1.053 1038 V CB -0.018 31.332 31.823 -0.788 0.000 0.695 1038 V HN 0.188 nan 8.190 nan 0.000 0.463 1039 V N 0.445 120.250 119.914 -0.182 0.000 2.220 1039 V HA -0.322 3.798 4.120 0.000 0.000 0.246 1039 V C 2.439 178.706 176.094 0.288 0.000 1.049 1039 V CA 2.443 64.859 62.300 0.194 0.000 1.003 1039 V CB -0.811 31.230 31.823 0.364 0.000 0.634 1039 V HN 0.581 nan 8.190 nan 0.000 0.444 1040 E N -0.878 119.432 120.200 0.182 0.000 2.130 1040 E HA -0.286 4.064 4.350 0.000 0.000 0.196 1040 E C 2.266 179.003 176.600 0.229 0.000 0.998 1040 E CA 1.501 58.009 56.400 0.181 0.000 0.806 1040 E CB -0.299 29.446 29.700 0.075 0.000 0.738 1040 E HN 0.661 nan 8.360 nan 0.000 0.459 1041 H N 0.017 119.126 119.070 0.066 0.000 2.270 1041 H HA -0.172 4.384 4.556 0.000 0.000 0.299 1041 H C 1.755 177.256 175.328 0.289 0.000 1.077 1041 H CA 1.707 57.816 56.048 0.102 0.000 1.294 1041 H CB -0.271 29.473 29.762 -0.031 0.000 1.371 1041 H HN 0.237 nan 8.280 nan 0.000 0.491 1042 W N 1.267 122.781 121.300 0.356 0.000 2.333 1042 W HA -0.157 4.503 4.660 -0.000 0.000 0.316 1042 W C 3.020 179.739 176.519 0.333 0.000 1.215 1042 W CA 0.531 58.006 57.345 0.216 0.000 1.278 1042 W CB -1.287 28.099 29.460 -0.123 0.000 1.154 1042 W HN 0.203 nan 8.180 nan 0.000 0.486 1043 L N -0.811 120.840 121.223 0.714 0.000 1.997 1043 L HA -0.336 4.004 4.340 0.000 0.000 0.216 1043 L C 2.477 179.558 176.870 0.353 0.000 1.074 1043 L CA 2.226 57.382 54.840 0.527 0.000 0.763 1043 L CB -1.259 41.022 42.059 0.370 0.000 0.890 1043 L HN 0.057 nan 8.230 nan 0.000 0.434 1044 H N -0.684 118.517 119.070 0.218 0.000 2.457 1044 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 1044 H C 1.885 177.283 175.328 0.116 0.000 1.092 1044 H CA 1.402 57.523 56.048 0.121 0.000 1.309 1044 H CB 0.200 29.991 29.762 0.049 0.000 1.382 1044 H HN 0.388 nan 8.280 nan 0.000 0.535 1045 A N -0.212 122.718 122.820 0.184 0.000 1.862 1045 A HA 0.045 4.365 4.320 0.000 0.000 0.211 1045 A C 1.507 179.140 177.584 0.082 0.000 1.220 1045 A CA 0.482 52.584 52.037 0.108 0.000 0.616 1045 A CB -0.476 18.645 19.000 0.202 0.000 0.878 1045 A HN 0.500 nan 8.150 nan 0.000 0.453 1056 A N 1.901 124.750 122.820 0.047 0.000 2.371 1056 A HA 0.751 5.071 4.320 0.000 0.000 0.257 1056 A C -0.154 177.485 177.584 0.092 0.000 1.089 1056 A CA -0.304 51.787 52.037 0.089 0.000 0.794 1056 A CB 0.307 19.403 19.000 0.159 0.000 1.029 1056 A HN 0.490 nan 8.150 nan 0.000 0.488 1057 L N 2.852 124.131 121.223 0.092 0.000 2.490 1057 L HA 0.238 4.578 4.340 0.000 0.000 0.274 1057 L C -1.913 175.017 176.870 0.099 0.000 1.201 1057 L CA -0.917 53.979 54.840 0.094 0.000 0.869 1057 L CB -0.385 41.721 42.059 0.078 0.000 1.123 1057 L HN 0.439 nan 8.230 nan 0.000 0.484 1058 P HA 0.182 nan 4.420 nan 0.000 0.270 1058 P C -1.027 176.288 177.300 0.025 0.000 1.223 1058 P CA -0.342 62.794 63.100 0.059 0.000 0.785 1058 P CB 0.647 32.368 31.700 0.035 0.000 0.923 1059 L N 3.000 124.200 121.223 -0.038 0.000 2.377 1059 L HA 0.470 4.810 4.340 0.000 0.000 0.270 1059 L C -0.612 176.154 176.870 -0.173 0.000 0.991 1059 L CA -0.330 54.449 54.840 -0.101 0.000 0.851 1059 L CB 0.384 42.366 42.059 -0.129 0.000 1.218 1059 L HN 0.366 nan 8.230 nan 0.000 0.420 1060 N N 4.603 123.167 118.700 -0.227 0.000 2.653 1060 N HA 0.560 5.300 4.740 0.000 0.000 0.294 1060 N C -1.125 174.195 175.510 -0.317 0.000 1.305 1060 N CA -0.807 52.081 53.050 -0.270 0.000 0.827 1060 N CB 1.031 39.339 38.487 -0.298 0.000 1.415 1060 N HN 0.239 nan 8.380 nan 0.000 0.546 1061 I N 1.075 121.464 120.570 -0.302 0.000 2.304 1061 I HA 0.243 4.413 4.170 0.000 0.000 0.291 1061 I C 0.423 176.385 176.117 -0.258 0.000 1.018 1061 I CA -0.103 60.983 61.300 -0.358 0.000 1.260 1061 I CB -0.387 37.429 38.000 -0.307 0.000 1.390 1061 I HN 0.799 nan 8.210 nan 0.000 0.475 1062 N N 6.009 124.541 118.700 -0.279 0.000 2.716 1062 N HA -0.272 4.468 4.740 0.000 0.000 0.250 1062 N C 0.359 175.824 175.510 -0.075 0.000 1.033 1062 N CA 0.858 53.802 53.050 -0.177 0.000 0.727 1062 N CB -1.008 37.458 38.487 -0.035 0.000 0.950 1062 N HN 0.725 nan 8.380 nan 0.000 0.541 1063 H N -2.625 116.422 119.070 -0.039 0.000 2.899 1063 H HA -0.207 4.349 4.556 0.000 0.000 0.282 1063 H C -0.404 174.875 175.328 -0.082 0.000 1.198 1063 H CA 1.339 57.374 56.048 -0.022 0.000 1.140 1063 H CB -1.486 28.356 29.762 0.134 0.000 1.317 1063 H HN 0.565 nan 8.280 nan 0.000 0.375 1064 D N 1.064 121.431 120.400 -0.056 0.000 2.329 1064 D HA 0.094 4.734 4.640 0.000 0.000 0.232 1064 D C 0.762 176.989 176.300 -0.121 0.000 1.088 1064 D CA -0.421 53.543 54.000 -0.060 0.000 0.835 1064 D CB 0.726 41.490 40.800 -0.059 0.000 1.078 1064 D HN 0.010 nan 8.370 nan 0.000 0.495 1065 D N 1.855 122.199 120.400 -0.094 0.000 2.384 1065 D HA -0.111 4.529 4.640 0.000 0.000 0.222 1065 D C 1.670 177.903 176.300 -0.112 0.000 0.976 1065 D CA 0.926 54.865 54.000 -0.103 0.000 0.915 1065 D CB 0.216 40.983 40.800 -0.054 0.000 0.896 1065 D HN 0.529 nan 8.370 nan 0.000 0.523 1066 T N -3.317 111.155 114.554 -0.137 0.000 3.069 1066 T HA 0.383 4.733 4.350 0.000 0.000 0.252 1066 T C 1.084 175.581 174.700 -0.337 0.000 1.053 1066 T CA -0.073 61.910 62.100 -0.195 0.000 0.964 1066 T CB 0.482 69.244 68.868 -0.177 0.000 1.005 1066 T HN 0.004 nan 8.240 nan 0.000 0.532 1067 A N 1.343 124.015 122.820 -0.247 0.000 3.106 1067 A HA 0.657 4.977 4.320 0.000 0.000 0.306 1067 A C 0.118 177.676 177.584 -0.044 0.000 1.192 1067 A CA -0.504 51.409 52.037 -0.206 0.000 0.994 1067 A CB -0.100 18.839 19.000 -0.102 0.000 1.107 1067 A HN 0.357 nan 8.150 nan 0.000 0.585 1068 V N 1.596 121.496 119.914 -0.024 0.000 2.427 1068 V HA 0.110 4.230 4.120 0.000 0.000 0.268 1068 V C 1.404 177.546 176.094 0.080 0.000 1.046 1068 V CA 0.581 62.871 62.300 -0.017 0.000 0.970 1068 V CB 0.869 32.681 31.823 -0.020 0.000 1.001 1068 V HN 0.622 nan 8.190 nan 0.000 0.476 1069 V N 2.070 121.918 119.914 -0.109 0.000 3.661 1069 V HA 0.785 4.905 4.120 0.000 0.000 0.271 1069 V C 0.739 176.730 176.094 -0.170 0.000 1.315 1069 V CA 0.935 63.079 62.300 -0.260 0.000 1.072 1069 V CB 0.004 31.307 31.823 -0.867 0.000 0.830 1069 V HN 0.950 nan 8.190 nan 0.000 0.443 1070 G N 0.187 108.924 108.800 -0.105 0.000 2.348 1070 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 1070 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 1070 G C -1.488 173.427 174.900 0.026 0.000 1.258 1070 G CA -0.126 44.955 45.100 -0.032 0.000 0.868 1070 G HN 0.916 nan 8.290 nan 0.000 0.488 1071 H N -1.310 117.713 119.070 -0.078 0.000 2.928 1071 H HA 0.705 5.261 4.556 -0.000 0.000 0.371 1071 H C -0.992 174.307 175.328 -0.048 0.000 1.186 1071 H CA -0.894 55.125 56.048 -0.049 0.000 1.134 1071 H CB 1.274 31.021 29.762 -0.024 0.000 1.824 1071 H HN 0.478 nan 8.280 nan 0.000 0.554 1072 V N 1.722 121.595 119.914 -0.068 0.000 2.508 1072 V HA 0.271 4.391 4.120 0.000 0.000 0.281 1072 V C 1.338 177.418 176.094 -0.023 0.000 1.041 1072 V CA 0.394 62.632 62.300 -0.104 0.000 1.016 1072 V CB 0.398 32.192 31.823 -0.048 0.000 0.984 1072 V HN 1.003 nan 8.190 nan 0.000 0.478 1073 A N 3.802 126.584 122.820 -0.063 0.000 2.063 1073 A HA 0.742 5.062 4.320 0.000 0.000 0.211 1073 A C 0.993 178.690 177.584 0.188 0.000 1.177 1073 A CA 0.808 52.916 52.037 0.120 0.000 0.759 1073 A CB 0.204 19.286 19.000 0.135 0.000 0.857 1073 A HN 1.239 nan 8.150 nan 0.000 0.468 1074 A N -0.638 122.259 122.820 0.128 0.000 2.547 1074 A HA 0.727 5.047 4.320 0.000 0.000 0.297 1074 A C -1.032 176.584 177.584 0.054 0.000 1.056 1074 A CA -0.326 51.797 52.037 0.144 0.000 0.688 1074 A CB 0.927 20.096 19.000 0.281 0.000 1.282 1074 A HN 0.124 nan 8.150 nan 0.000 0.400 1075 M N 1.724 121.343 119.600 0.031 0.000 2.224 1075 M HA 0.444 4.924 4.480 0.000 0.000 0.281 1075 M C -1.039 175.269 176.300 0.014 0.000 1.025 1075 M CA -0.235 55.046 55.300 -0.033 0.000 0.954 1075 M CB 2.206 34.724 32.600 -0.138 0.000 1.639 1075 M HN 0.904 nan 8.290 nan 0.000 0.461 1076 Q N 1.515 121.336 119.800 0.034 0.000 2.289 1076 Q HA 0.444 4.784 4.340 0.000 0.000 0.270 1076 Q C -1.288 174.758 176.000 0.075 0.000 1.038 1076 Q CA -0.278 55.558 55.803 0.056 0.000 0.812 1076 Q CB 2.531 31.295 28.738 0.044 0.000 1.300 1076 Q HN 0.674 nan 8.270 nan 0.000 0.427 1077 S N 3.108 118.881 115.700 0.121 0.000 2.465 1077 S HA 0.619 5.089 4.470 0.000 0.000 0.279 1077 S C -0.203 174.511 174.600 0.190 0.000 1.201 1077 S CA -0.241 58.082 58.200 0.204 0.000 1.053 1077 S CB -0.119 63.229 63.200 0.247 0.000 0.953 1077 S HN 0.555 nan 8.310 nan 0.000 0.488 1078 V N 3.992 124.046 119.914 0.234 0.000 3.229 1078 V HA 0.632 4.752 4.120 0.000 0.000 0.310 1078 V C 1.618 177.880 176.094 0.280 0.000 1.206 1078 V CA -1.009 61.409 62.300 0.197 0.000 1.051 1078 V CB 0.978 32.882 31.823 0.136 0.000 1.183 1078 V HN 0.886 nan 8.190 nan 0.000 0.466 1079 R N -0.271 120.350 120.500 0.200 0.000 2.113 1079 R HA -0.177 4.163 4.340 0.000 0.000 0.244 1079 R C 1.353 177.806 176.300 0.255 0.000 1.142 1079 R CA 2.631 58.844 56.100 0.189 0.000 0.953 1079 R CB -0.267 30.102 30.300 0.115 0.000 0.860 1079 R HN 0.918 nan 8.270 nan 0.000 0.438 1080 D N -1.083 119.451 120.400 0.223 0.000 2.339 1080 D HA 0.184 4.824 4.640 0.000 0.000 0.217 1080 D C 0.679 176.955 176.300 -0.041 0.000 1.050 1080 D CA 0.955 55.011 54.000 0.093 0.000 0.856 1080 D CB 1.162 41.911 40.800 -0.086 0.000 0.922 1080 D HN 0.485 nan 8.370 nan 0.000 0.518 1081 G N 0.492 109.315 108.800 0.039 0.000 2.345 1081 G HA2 0.175 4.135 3.960 0.000 0.000 0.285 1081 G HA3 0.175 4.135 3.960 0.000 0.000 0.285 1081 G C -2.051 172.795 174.900 -0.090 0.000 1.297 1081 G CA -0.973 43.795 45.100 -0.553 0.000 0.875 1081 G HN 0.068 nan 8.290 nan 0.000 0.506 1082 L N 1.279 122.427 121.223 -0.124 0.000 2.270 1082 L HA 0.776 5.116 4.340 0.000 0.000 0.286 1082 L C -0.518 176.297 176.870 -0.093 0.000 1.059 1082 L CA -0.942 53.901 54.840 0.004 0.000 0.839 1082 L CB -0.083 41.997 42.059 0.035 0.000 1.221 1082 L HN 0.508 nan 8.230 nan 0.000 0.431 1083 F N 5.894 125.589 119.950 -0.425 0.000 2.371 1083 F HA 0.617 5.144 4.527 0.000 0.000 0.329 1083 F C 0.146 175.691 175.800 -0.425 0.000 1.107 1083 F CA -0.364 57.175 58.000 -0.768 0.000 1.137 1083 F CB 0.933 39.283 39.000 -1.084 0.000 1.214 1083 F HN 0.740 nan 8.300 nan 0.000 0.536 1084 C N 7.317 126.110 119.300 -0.845 0.000 2.985 1084 C HA 0.732 5.192 4.460 0.000 0.000 0.314 1084 C C -2.123 172.580 174.990 -0.479 0.000 1.215 1084 C CA -1.070 57.696 59.018 -0.420 0.000 1.414 1084 C CB 1.003 28.542 27.740 -0.335 0.000 1.842 1084 C HN 0.865 nan 8.230 nan 0.000 0.477 1085 L N 3.421 124.562 121.223 -0.136 0.000 2.341 1085 L HA 0.868 5.208 4.340 0.000 0.000 0.278 1085 L C 0.427 177.238 176.870 -0.099 0.000 1.005 1085 L CA 0.691 55.488 54.840 -0.073 0.000 0.818 1085 L CB 1.147 43.269 42.059 0.105 0.000 1.259 1085 L HN 1.256 nan 8.230 nan 0.000 0.418 1086 G N 2.474 111.183 108.800 -0.152 0.000 2.630 1086 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 1086 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 1086 G C -1.736 172.982 174.900 -0.304 0.000 1.285 1086 G CA -0.368 44.594 45.100 -0.230 0.000 0.958 1086 G HN 0.645 nan 8.290 nan 0.000 0.479 1087 C N 0.911 119.922 119.300 -0.481 0.000 2.446 1087 C HA 0.595 5.055 4.460 0.000 0.000 0.329 1087 C C -0.305 174.466 174.990 -0.365 0.000 1.166 1087 C CA -0.454 58.218 59.018 -0.576 0.000 1.341 1087 C CB 0.325 27.595 27.740 -0.784 0.000 1.970 1087 C HN 0.566 nan 8.230 nan 0.000 0.452 1088 V N 6.711 126.486 119.914 -0.232 0.000 2.405 1088 V HA 0.306 4.426 4.120 0.000 0.000 0.264 1088 V C 1.395 177.443 176.094 -0.075 0.000 1.048 1088 V CA 0.844 63.081 62.300 -0.105 0.000 0.966 1088 V CB 0.902 32.757 31.823 0.053 0.000 1.015 1088 V HN 1.022 nan 8.190 nan 0.000 0.477 1089 T N -0.203 114.325 114.554 -0.044 0.000 2.975 1089 T HA 0.091 4.441 4.350 0.000 0.000 0.257 1089 T C 0.965 175.673 174.700 0.013 0.000 1.003 1089 T CA 0.379 62.475 62.100 -0.006 0.000 0.932 1089 T CB 0.320 69.209 68.868 0.034 0.000 1.087 1089 T HN 0.502 nan 8.240 nan 0.000 0.512 1090 S N 3.183 118.886 115.700 0.005 0.000 2.509 1090 S HA 0.198 4.668 4.470 0.000 0.000 0.287 1090 S C -1.448 173.154 174.600 0.003 0.000 1.248 1090 S CA -1.043 57.160 58.200 0.006 0.000 1.089 1090 S CB 0.773 63.946 63.200 -0.046 0.000 0.900 1090 S HN 0.120 nan 8.310 nan 0.000 0.496 1091 P HA -0.071 nan 4.420 nan 0.000 0.215 1091 P C 1.334 178.605 177.300 -0.048 0.000 1.157 1091 P CA 1.146 64.237 63.100 -0.014 0.000 0.868 1091 P CB 0.141 31.843 31.700 0.003 0.000 0.788 1092 R N -1.602 118.870 120.500 -0.046 0.000 2.080 1092 R HA -0.149 4.191 4.340 0.000 0.000 0.236 1092 R C 2.236 178.381 176.300 -0.258 0.000 1.137 1092 R CA 1.522 57.574 56.100 -0.080 0.000 0.943 1092 R CB -1.458 28.887 30.300 0.076 0.000 0.846 1092 R HN 0.156 nan 8.270 nan 0.000 0.431 1093 F N 1.237 120.762 119.950 -0.708 0.000 2.065 1093 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 1093 F C 1.712 177.315 175.800 -0.328 0.000 1.112 1093 F CA 1.622 59.149 58.000 -0.788 0.000 1.212 1093 F CB -0.299 38.171 39.000 -0.883 0.000 0.975 1093 F HN -0.080 nan 8.300 nan 0.000 0.476 1094 L N -0.004 121.084 121.223 -0.226 0.000 2.083 1094 L HA -0.182 4.158 4.340 0.000 0.000 0.209 1094 L C 2.445 179.158 176.870 -0.262 0.000 1.083 1094 L CA 1.635 56.328 54.840 -0.246 0.000 0.752 1094 L CB -0.878 41.142 42.059 -0.065 0.000 0.899 1094 L HN 0.182 nan 8.230 nan 0.000 0.433 1095 E N 1.174 121.253 120.200 -0.203 0.000 2.051 1095 E HA -0.211 4.139 4.350 0.000 0.000 0.192 1095 E C 2.048 178.517 176.600 -0.219 0.000 0.991 1095 E CA 1.557 57.855 56.400 -0.171 0.000 0.799 1095 E CB -0.274 29.357 29.700 -0.115 0.000 0.748 1095 E HN 0.438 nan 8.360 nan 0.000 0.449 1096 I N -0.203 120.213 120.570 -0.256 0.000 2.286 1096 I HA -0.240 3.930 4.170 0.000 0.000 0.248 1096 I C 2.153 178.065 176.117 -0.342 0.000 1.115 1096 I CA 0.782 61.927 61.300 -0.258 0.000 1.392 1096 I CB -0.167 37.702 38.000 -0.218 0.000 1.065 1096 I HN 0.052 nan 8.210 nan 0.000 0.418 1097 V N 0.477 120.128 119.914 -0.438 0.000 2.379 1097 V HA -0.208 3.912 4.120 0.000 0.000 0.245 1097 V C 2.616 178.438 176.094 -0.454 0.000 1.044 1097 V CA 1.489 63.526 62.300 -0.439 0.000 1.036 1097 V CB -0.808 30.762 31.823 -0.422 0.000 0.664 1097 V HN 0.396 nan 8.190 nan 0.000 0.453 1098 R N 0.486 120.788 120.500 -0.330 0.000 2.094 1098 R HA -0.187 4.153 4.340 0.000 0.000 0.239 1098 R C 2.550 178.667 176.300 -0.304 0.000 1.137 1098 R CA 1.998 57.934 56.100 -0.273 0.000 0.943 1098 R CB -0.288 29.894 30.300 -0.195 0.000 0.850 1098 R HN 0.459 nan 8.270 nan 0.000 0.433 1099 R N -0.298 120.031 120.500 -0.286 0.000 2.080 1099 R HA -0.106 4.234 4.340 0.000 0.000 0.236 1099 R C 2.410 178.503 176.300 -0.345 0.000 1.137 1099 R CA 1.696 57.640 56.100 -0.261 0.000 0.943 1099 R CB -0.530 29.644 30.300 -0.210 0.000 0.846 1099 R HN 0.275 nan 8.270 nan 0.000 0.431 1100 A N 1.161 123.693 122.820 -0.480 0.000 1.908 1100 A HA -0.232 4.088 4.320 0.000 0.000 0.218 1100 A C 2.216 179.302 177.584 -0.830 0.000 1.181 1100 A CA 2.105 53.754 52.037 -0.646 0.000 0.627 1100 A CB -0.842 17.652 19.000 -0.844 0.000 0.818 1100 A HN 0.498 nan 8.150 nan 0.000 0.445 1101 S N -0.131 114.987 115.700 -0.971 0.000 2.420 1101 S HA -0.199 4.271 4.470 0.000 0.000 0.237 1101 S C 1.435 175.836 174.600 -0.331 0.000 1.023 1101 S CA 1.539 59.340 58.200 -0.665 0.000 0.991 1101 S CB -0.400 62.544 63.200 -0.427 0.000 0.792 1101 S HN 0.573 nan 8.310 nan 0.000 0.488 1102 E N 1.227 121.253 120.200 -0.290 0.000 2.274 1102 E HA 0.076 4.426 4.350 0.000 0.000 0.194 1102 E C 1.154 177.665 176.600 -0.149 0.000 0.996 1102 E CA 0.660 56.951 56.400 -0.182 0.000 0.840 1102 E CB -0.101 29.504 29.700 -0.158 0.000 0.772 1102 E HN 0.539 nan 8.360 nan 0.000 0.491 1103 K N 0.840 121.132 120.400 -0.180 0.000 2.437 1103 K HA 0.141 4.461 4.320 0.000 0.000 0.205 1103 K C 0.337 176.888 176.600 -0.082 0.000 1.026 1103 K CA -0.069 56.146 56.287 -0.119 0.000 1.153 1103 K CB 0.687 33.116 32.500 -0.118 0.000 0.863 1103 K HN -0.118 nan 8.250 nan 0.000 0.502 1104 S N 0.663 116.318 115.700 -0.076 0.000 2.433 1104 S HA 0.196 4.666 4.470 0.000 0.000 0.310 1104 S C 0.934 175.536 174.600 0.003 0.000 1.097 1104 S CA -0.401 57.803 58.200 0.006 0.000 1.103 1104 S CB 1.688 64.950 63.200 0.104 0.000 0.992 1104 S HN 0.091 nan 8.310 nan 0.000 0.469 1105 E N 3.279 123.483 120.200 0.007 0.000 2.047 1105 E HA -0.051 4.299 4.350 0.000 0.000 0.191 1105 E C 1.705 178.311 176.600 0.010 0.000 0.987 1105 E CA 1.210 57.612 56.400 0.002 0.000 0.799 1105 E CB -0.282 29.419 29.700 0.001 0.000 0.752 1105 E HN 0.713 nan 8.360 nan 0.000 0.449 1106 L N -0.203 121.031 121.223 0.018 0.000 2.013 1106 L HA -0.194 4.146 4.340 0.000 0.000 0.212 1106 L C 2.211 179.097 176.870 0.027 0.000 1.073 1106 L CA 1.504 56.355 54.840 0.019 0.000 0.753 1106 L CB -0.600 41.466 42.059 0.013 0.000 0.890 1106 L HN 0.074 nan 8.230 nan 0.000 0.432 1107 V N -1.138 118.801 119.914 0.042 0.000 2.343 1107 V HA -0.277 3.843 4.120 0.000 0.000 0.247 1107 V C 2.742 178.840 176.094 0.008 0.000 1.051 1107 V CA 1.799 64.120 62.300 0.035 0.000 1.036 1107 V CB -0.672 31.179 31.823 0.047 0.000 0.654 1107 V HN 0.705 nan 8.190 nan 0.000 0.451 1108 S N -0.231 115.468 115.700 -0.002 0.000 2.442 1108 S HA -0.184 4.286 4.470 0.000 0.000 0.236 1108 S C 2.014 176.614 174.600 -0.000 0.000 1.007 1108 S CA 1.111 59.304 58.200 -0.010 0.000 0.965 1108 S CB -0.377 62.814 63.200 -0.016 0.000 0.773 1108 S HN 0.575 nan 8.310 nan 0.000 0.504 1109 R N 0.596 121.102 120.500 0.009 0.000 2.280 1109 R HA 0.163 4.503 4.340 0.000 0.000 0.207 1109 R C 1.416 177.730 176.300 0.022 0.000 1.043 1109 R CA 0.493 56.601 56.100 0.013 0.000 1.006 1109 R CB -0.678 29.631 30.300 0.015 0.000 0.885 1109 R HN 0.566 nan 8.270 nan 0.000 0.467 1110 G N 1.215 110.032 108.800 0.028 0.000 2.860 1110 G HA2 -0.237 3.723 3.960 0.000 0.000 0.553 1110 G HA3 -0.237 3.723 3.960 0.000 0.000 0.553 1110 G C -2.595 172.352 174.900 0.079 0.000 1.439 1110 G CA -0.965 44.162 45.100 0.046 0.000 0.879 1110 G HN 0.059 nan 8.290 nan 0.000 0.545 1111 P HA 0.557 nan 4.420 nan 0.000 0.307 1111 P C 0.107 177.456 177.300 0.082 0.000 1.306 1111 P CA -0.485 62.712 63.100 0.163 0.000 0.742 1111 P CB 0.605 32.485 31.700 0.299 0.000 1.349 1112 V N -1.035 118.909 119.914 0.049 0.000 2.975 1112 V HA 0.339 4.459 4.120 0.000 0.000 0.318 1112 V C 1.055 177.154 176.094 0.008 0.000 1.077 1112 V CA 0.651 62.963 62.300 0.020 0.000 1.000 1112 V CB 0.801 32.627 31.823 0.005 0.000 1.066 1112 V HN 0.898 nan 8.190 nan 0.000 0.452 1113 S N 3.504 119.208 115.700 0.006 0.000 3.905 1113 S HA -0.283 4.187 4.470 0.000 0.000 0.537 1113 S C -0.193 174.412 174.600 0.008 0.000 0.934 1113 S CA 2.051 60.254 58.200 0.005 0.000 3.401 1113 S CB -3.033 60.166 63.200 -0.001 0.000 2.340 1113 S HN 0.967 nan 8.310 nan 0.000 0.480 1114 P HA 0.399 nan 4.420 nan 0.000 0.245 1114 P C 0.616 177.925 177.300 0.015 0.000 1.203 1114 P CA 0.057 63.165 63.100 0.013 0.000 0.792 1114 P CB -0.152 31.558 31.700 0.018 0.000 0.997 1115 L N 1.231 122.455 121.223 0.002 0.000 2.482 1115 L HA 0.070 4.410 4.340 0.000 0.000 0.273 1115 L C 1.142 178.049 176.870 0.062 0.000 1.228 1115 L CA -0.023 54.813 54.840 -0.006 0.000 0.827 1115 L CB -0.009 41.960 42.059 -0.151 0.000 1.099 1115 L HN 0.099 nan 8.230 nan 0.000 0.494 1116 Q N 1.090 120.954 119.800 0.106 0.000 2.266 1116 Q HA 0.504 4.844 4.340 0.000 0.000 0.261 1116 Q C -2.634 173.454 176.000 0.148 0.000 0.985 1116 Q CA -2.347 53.513 55.803 0.094 0.000 0.873 1116 Q CB 1.108 29.870 28.738 0.039 0.000 1.306 1116 Q HN 0.274 nan 8.270 nan 0.000 0.447 1117 P HA -0.039 nan 4.420 nan 0.000 0.264 1117 P C -0.978 176.283 177.300 -0.066 0.000 1.183 1117 P CA 0.545 63.664 63.100 0.032 0.000 0.763 1117 P CB 0.365 32.067 31.700 0.004 0.000 0.807 1118 D N 2.601 122.888 120.400 -0.188 0.000 2.472 1118 D HA 0.050 4.690 4.640 0.000 0.000 0.248 1118 D C 0.697 176.841 176.300 -0.259 0.000 1.271 1118 D CA -0.315 53.511 54.000 -0.289 0.000 0.888 1118 D CB 0.490 40.968 40.800 -0.536 0.000 1.337 1118 D HN 0.092 nan 8.370 nan 0.000 0.526 1119 K N 0.075 120.380 120.400 -0.158 0.000 2.059 1119 K HA -0.146 4.174 4.320 0.000 0.000 0.212 1119 K C 1.846 178.376 176.600 -0.117 0.000 1.050 1119 K CA 1.318 57.532 56.287 -0.122 0.000 0.927 1119 K CB 0.177 32.604 32.500 -0.121 0.000 0.714 1119 K HN 0.194 nan 8.250 nan 0.000 0.447 1120 V N 1.104 120.932 119.914 -0.144 0.000 2.255 1120 V HA -0.243 3.877 4.120 0.000 0.000 0.247 1120 V C 2.363 178.381 176.094 -0.127 0.000 1.051 1120 V CA 1.682 63.907 62.300 -0.124 0.000 1.018 1120 V CB -0.355 31.391 31.823 -0.127 0.000 0.641 1120 V HN 0.112 nan 8.190 nan 0.000 0.445 1121 V N -0.035 119.760 119.914 -0.198 0.000 2.332 1121 V HA -0.278 3.842 4.120 0.000 0.000 0.248 1121 V C 2.418 178.384 176.094 -0.212 0.000 1.055 1121 V CA 2.221 64.389 62.300 -0.219 0.000 1.038 1121 V CB -0.712 30.878 31.823 -0.389 0.000 0.651 1121 V HN 0.663 nan 8.190 nan 0.000 0.450 1122 E N -0.719 119.353 120.200 -0.214 0.000 2.072 1122 E HA -0.231 4.119 4.350 0.000 0.000 0.191 1122 E C 2.104 178.657 176.600 -0.078 0.000 0.985 1122 E CA 1.449 57.800 56.400 -0.082 0.000 0.801 1122 E CB -0.264 29.412 29.700 -0.040 0.000 0.750 1122 E HN 0.590 nan 8.360 nan 0.000 0.452 1123 F N 1.749 121.566 119.950 -0.221 0.000 2.134 1123 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 1123 F C 1.980 177.578 175.800 -0.337 0.000 1.097 1123 F CA 1.221 59.072 58.000 -0.247 0.000 1.264 1123 F CB -0.132 38.721 39.000 -0.246 0.000 1.001 1123 F HN -0.097 nan 8.300 nan 0.000 0.479 1124 L N -0.853 120.134 121.223 -0.393 0.000 2.046 1124 L HA -0.253 4.087 4.340 0.000 0.000 0.208 1124 L C 2.525 178.933 176.870 -0.770 0.000 1.077 1124 L CA 1.446 55.884 54.840 -0.670 0.000 0.747 1124 L CB -1.068 40.437 42.059 -0.924 0.000 0.896 1124 L HN 0.044 nan 8.230 nan 0.000 0.432 1125 S N 0.248 115.606 115.700 -0.571 0.000 2.372 1125 S HA -0.205 4.265 4.470 0.000 0.000 0.227 1125 S C 1.999 176.517 174.600 -0.136 0.000 1.044 1125 S CA 1.545 59.675 58.200 -0.116 0.000 1.050 1125 S CB -0.855 62.392 63.200 0.079 0.000 0.901 1125 S HN 0.634 nan 8.310 nan 0.000 0.447 1126 G N 0.846 109.483 108.800 -0.271 0.000 2.394 1126 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 1126 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 1126 G C 1.577 176.222 174.900 -0.425 0.000 1.165 1126 G CA 0.989 45.916 45.100 -0.290 0.000 0.784 1126 G HN 0.525 nan 8.290 nan 0.000 0.535 1127 S N -0.125 115.110 115.700 -0.774 0.000 2.335 1127 S HA -0.010 4.460 4.470 0.000 0.000 0.216 1127 S C 0.673 174.830 174.600 -0.738 0.000 1.032 1127 S CA 0.716 58.317 58.200 -0.999 0.000 1.000 1127 S CB -0.344 61.801 63.200 -1.758 0.000 0.928 1127 S HN 0.450 nan 8.310 nan 0.000 0.434 1128 Y N 0.716 120.950 120.300 -0.109 0.000 2.921 1128 Y HA 0.577 5.127 4.550 -0.000 0.000 0.346 1128 Y C 1.039 177.030 175.900 0.153 0.000 1.182 1128 Y CA -0.713 57.412 58.100 0.042 0.000 1.319 1128 Y CB 0.054 38.579 38.460 0.108 0.000 1.403 1128 Y HN 0.222 nan 8.280 nan 0.000 0.554 1129 A N 1.177 124.097 122.820 0.166 0.000 2.209 1129 A HA 0.284 4.604 4.320 0.000 0.000 0.212 1129 A C 1.300 178.995 177.584 0.184 0.000 1.158 1129 A CA 0.943 53.088 52.037 0.180 0.000 0.742 1129 A CB -0.317 18.736 19.000 0.089 0.000 0.790 1129 A HN 0.682 nan 8.150 nan 0.000 0.472 1130 G N -1.701 107.207 108.800 0.181 0.000 2.658 1130 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 1130 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 1130 G C -1.512 173.448 174.900 0.100 0.000 1.320 1130 G CA -0.481 44.698 45.100 0.131 0.000 0.933 1130 G HN 0.030 nan 8.290 nan 0.000 0.476 1131 L N 0.208 121.466 121.223 0.059 0.000 2.346 1131 L HA 0.793 5.133 4.340 0.000 0.000 0.274 1131 L C 0.092 176.986 176.870 0.040 0.000 1.007 1131 L CA -0.934 53.913 54.840 0.011 0.000 0.818 1131 L CB 2.060 44.093 42.059 -0.043 0.000 1.284 1131 L HN 0.505 nan 8.230 nan 0.000 0.424 1132 S N 2.894 118.615 115.700 0.035 0.000 2.776 1132 S HA 0.529 4.999 4.470 0.000 0.000 0.284 1132 S C -1.051 173.670 174.600 0.202 0.000 1.160 1132 S CA -0.531 57.749 58.200 0.133 0.000 1.051 1132 S CB 0.568 63.897 63.200 0.215 0.000 1.037 1132 S HN 0.494 nan 8.310 nan 0.000 0.485 1133 L N 4.597 125.926 121.223 0.178 0.000 2.439 1133 L HA 0.667 5.007 4.340 0.000 0.000 0.269 1133 L C 0.100 177.073 176.870 0.172 0.000 1.179 1133 L CA 0.705 55.648 54.840 0.172 0.000 0.828 1133 L CB 1.514 43.674 42.059 0.168 0.000 1.106 1133 L HN 0.608 nan 8.230 nan 0.000 0.467 1134 S N 2.986 118.703 115.700 0.028 0.000 2.622 1134 S HA 0.721 5.191 4.470 0.000 0.000 0.283 1134 S C -0.714 173.797 174.600 -0.149 0.000 1.197 1134 S CA -0.187 57.885 58.200 -0.213 0.000 1.146 1134 S CB -0.123 62.555 63.200 -0.870 0.000 1.007 1134 S HN 0.935 nan 8.310 nan 0.000 0.478 1135 S N 3.821 119.481 115.700 -0.066 0.000 2.709 1135 S HA 0.681 5.151 4.470 0.000 0.000 0.302 1135 S C -0.271 174.219 174.600 -0.184 0.000 1.127 1135 S CA -1.321 56.802 58.200 -0.129 0.000 0.905 1135 S CB 0.924 64.120 63.200 -0.007 0.000 1.151 1135 S HN 0.930 nan 8.310 nan 0.000 0.510 1136 R N 0.303 120.590 120.500 -0.355 0.000 2.594 1136 R HA 0.326 4.666 4.340 0.000 0.000 0.272 1136 R C -0.450 175.809 176.300 -0.069 0.000 1.074 1136 R CA -0.568 55.384 56.100 -0.248 0.000 1.105 1136 R CB 0.322 30.407 30.300 -0.359 0.000 1.008 1136 R HN 0.560 nan 8.270 nan 0.000 0.472 1137 R N 1.594 122.080 120.500 -0.022 0.000 2.502 1137 R HA -0.035 4.305 4.340 0.000 0.000 0.292 1137 R C -0.190 176.179 176.300 0.115 0.000 0.998 1137 R CA -0.090 56.036 56.100 0.043 0.000 1.056 1137 R CB 0.226 30.534 30.300 0.014 0.000 0.939 1137 R HN 0.606 nan 8.270 nan 0.000 0.411 1138 C N 4.205 123.608 119.300 0.172 0.000 2.250 1138 C HA -0.089 4.371 4.460 0.000 0.000 0.405 1138 C C 0.173 175.234 174.990 0.119 0.000 1.516 1138 C CA 0.649 59.782 59.018 0.191 0.000 1.412 1138 C CB -1.335 26.450 27.740 0.074 0.000 2.534 1138 C HN 0.655 nan 8.230 nan 0.000 0.621 1139 D N 2.973 123.478 120.400 0.175 0.000 2.926 1139 D HA 0.096 4.736 4.640 0.000 0.000 0.234 1139 D C -0.873 175.501 176.300 0.125 0.000 1.434 1139 D CA -0.064 53.990 54.000 0.090 0.000 0.951 1139 D CB 0.367 41.197 40.800 0.051 0.000 1.500 1139 D HN 0.661 nan 8.370 nan 0.000 0.558 1140 D N 1.613 122.083 120.400 0.116 0.000 2.881 1140 D HA 0.235 4.875 4.640 0.000 0.000 0.238 1140 D C -1.141 175.025 176.300 -0.223 0.000 1.368 1140 D CA 0.003 54.074 54.000 0.118 0.000 0.871 1140 D CB 0.766 41.865 40.800 0.498 0.000 1.516 1140 D HN 0.040 nan 8.370 nan 0.000 0.544 1152 T N 0.198 114.719 114.554 -0.056 0.000 5.496 1152 T HA -0.147 4.203 4.350 0.000 0.000 0.269 1152 T C -0.159 174.468 174.700 -0.120 0.000 2.195 1152 T CA 1.351 63.405 62.100 -0.078 0.000 3.732 1152 T CB -1.786 67.032 68.868 -0.083 0.000 0.680 1152 T HN 0.726 nan 8.240 nan 0.000 1.131 1153 T N -0.739 113.739 114.554 -0.126 0.000 3.530 1153 T HA -0.104 4.246 4.350 0.000 0.000 0.410 1153 T C -1.474 173.039 174.700 -0.311 0.000 0.765 1153 T CA 0.372 62.388 62.100 -0.141 0.000 2.161 1153 T CB -0.875 67.944 68.868 -0.083 0.000 1.725 1153 T HN 0.292 nan 8.240 nan 0.000 0.748 1154 P HA -0.021 nan 4.420 nan 0.000 0.214 1154 P C 0.498 177.237 177.300 -0.934 0.000 1.163 1154 P CA 1.094 63.505 63.100 -1.150 0.000 0.889 1154 P CB 0.062 30.670 31.700 -1.821 0.000 0.790 1155 F N -0.438 119.334 119.950 -0.297 0.000 2.420 1155 F HA 0.200 4.727 4.527 -0.000 0.000 0.352 1155 F C 1.649 177.373 175.800 -0.127 0.000 1.108 1155 F CA -0.163 57.742 58.000 -0.159 0.000 1.162 1155 F CB 0.570 39.548 39.000 -0.036 0.000 1.118 1155 F HN -0.276 nan 8.300 nan 0.000 0.510 1156 K N 2.175 122.585 120.400 0.017 0.000 2.172 1156 K HA 0.133 4.453 4.320 0.000 0.000 0.203 1156 K C 0.456 177.108 176.600 0.087 0.000 1.040 1156 K CA 0.862 57.141 56.287 -0.014 0.000 0.974 1156 K CB -0.086 32.339 32.500 -0.125 0.000 0.857 1156 K HN 0.876 nan 8.250 nan 0.000 0.464 1157 H N -2.793 116.339 119.070 0.103 0.000 2.887 1157 H HA 0.426 4.982 4.556 -0.000 0.000 0.290 1157 H C -1.425 173.951 175.328 0.080 0.000 1.429 1157 H CA -0.908 55.186 56.048 0.076 0.000 1.137 1157 H CB 0.811 30.610 29.762 0.061 0.000 1.824 1157 H HN -0.235 nan 8.280 nan 0.000 0.520 1158 V N 0.460 120.559 119.914 0.308 0.000 2.656 1158 V HA 0.684 4.804 4.120 0.000 0.000 0.307 1158 V C -0.133 176.016 176.094 0.093 0.000 1.051 1158 V CA -0.256 62.144 62.300 0.165 0.000 0.893 1158 V CB 1.223 33.053 31.823 0.011 0.000 0.999 1158 V HN 0.993 nan 8.190 nan 0.000 0.426 1159 A N 5.163 127.970 122.820 -0.022 0.000 2.350 1159 A HA 0.886 5.206 4.320 0.000 0.000 0.324 1159 A C -0.894 176.573 177.584 -0.196 0.000 1.118 1159 A CA -0.627 51.254 52.037 -0.261 0.000 0.783 1159 A CB 0.996 19.504 19.000 -0.819 0.000 1.236 1159 A HN 0.801 nan 8.150 nan 0.000 0.457 1160 L N 2.302 123.406 121.223 -0.199 0.000 2.265 1160 L HA 0.490 4.830 4.340 0.000 0.000 0.288 1160 L C 0.144 176.951 176.870 -0.104 0.000 1.058 1160 L CA -0.522 54.270 54.840 -0.079 0.000 0.809 1160 L CB 0.344 42.370 42.059 -0.055 0.000 1.179 1160 L HN 0.930 nan 8.230 nan 0.000 0.429 1161 C N 0.048 119.379 119.300 0.052 0.000 3.161 1161 C HA 0.567 5.027 4.460 0.000 0.000 0.330 1161 C C 1.695 176.822 174.990 0.227 0.000 1.396 1161 C CA -0.112 58.969 59.018 0.106 0.000 1.536 1161 C CB 1.453 29.225 27.740 0.053 0.000 1.978 1161 C HN 0.841 nan 8.230 nan 0.000 0.454 1162 S N 0.140 115.962 115.700 0.203 0.000 2.406 1162 S HA 0.196 4.666 4.470 0.000 0.000 0.228 1162 S C 0.383 175.047 174.600 0.106 0.000 1.020 1162 S CA 1.020 59.307 58.200 0.145 0.000 0.965 1162 S CB -0.646 62.614 63.200 0.100 0.000 0.798 1162 S HN 1.377 nan 8.310 nan 0.000 0.488 1163 V N 0.395 120.372 119.914 0.105 0.000 2.882 1163 V HA 0.663 4.783 4.120 0.000 0.000 0.295 1163 V C 0.267 176.419 176.094 0.097 0.000 1.273 1163 V CA -0.729 61.627 62.300 0.093 0.000 0.949 1163 V CB 1.120 32.988 31.823 0.075 0.000 1.071 1163 V HN 0.376 nan 8.190 nan 0.000 0.432 1164 G N 1.802 110.661 108.800 0.098 0.000 2.539 1164 G HA2 0.423 4.383 3.960 0.000 0.000 0.258 1164 G HA3 0.423 4.383 3.960 0.000 0.000 0.258 1164 G C 0.439 175.394 174.900 0.092 0.000 1.202 1164 G CA -0.451 44.710 45.100 0.101 0.000 0.851 1164 G HN 0.744 nan 8.290 nan 0.000 0.556 1165 R N -0.326 120.232 120.500 0.097 0.000 2.236 1165 R HA 0.049 4.389 4.340 0.000 0.000 0.208 1165 R C 0.847 177.185 176.300 0.064 0.000 1.036 1165 R CA 0.433 56.578 56.100 0.075 0.000 1.001 1165 R CB 0.130 30.475 30.300 0.074 0.000 0.896 1165 R HN 0.391 nan 8.270 nan 0.000 0.464 1166 R N 0.851 121.397 120.500 0.077 0.000 2.540 1166 R HA 0.287 4.627 4.340 0.000 0.000 0.287 1166 R C -0.166 176.182 176.300 0.080 0.000 0.980 1166 R CA -0.749 55.393 56.100 0.071 0.000 0.966 1166 R CB 1.248 31.595 30.300 0.078 0.000 1.106 1166 R HN -0.119 nan 8.270 nan 0.000 0.480 1167 R N 0.306 120.855 120.500 0.082 0.000 2.500 1167 R HA 0.219 4.559 4.340 0.000 0.000 0.275 1167 R C 0.797 177.173 176.300 0.126 0.000 1.051 1167 R CA 0.294 56.474 56.100 0.133 0.000 1.088 1167 R CB 1.042 31.445 30.300 0.171 0.000 1.063 1167 R HN 1.002 nan 8.270 nan 0.000 0.511 1168 G N 0.626 109.512 108.800 0.145 0.000 2.143 1168 G HA2 -0.303 3.657 3.960 0.000 0.000 0.249 1168 G HA3 -0.303 3.657 3.960 0.000 0.000 0.249 1168 G C 0.507 175.493 174.900 0.142 0.000 0.981 1168 G CA 0.715 45.865 45.100 0.083 0.000 0.665 1168 G HN 0.650 nan 8.290 nan 0.000 0.528 1169 T N -1.269 113.369 114.554 0.140 0.000 3.330 1169 T HA 0.575 4.925 4.350 0.000 0.000 0.249 1169 T C 0.861 175.641 174.700 0.133 0.000 0.980 1169 T CA 0.048 62.227 62.100 0.132 0.000 0.920 1169 T CB 0.617 69.545 68.868 0.100 0.000 1.065 1169 T HN 0.772 nan 8.240 nan 0.000 0.588 1170 L N 2.572 123.900 121.223 0.175 0.000 2.490 1170 L HA 0.492 4.832 4.340 0.000 0.000 0.274 1170 L C 0.289 177.263 176.870 0.172 0.000 1.201 1170 L CA -0.059 54.882 54.840 0.167 0.000 0.869 1170 L CB -0.035 42.120 42.059 0.160 0.000 1.123 1170 L HN 0.406 nan 8.230 nan 0.000 0.484 1171 A N 5.623 128.519 122.820 0.127 0.000 2.249 1171 A HA 0.593 4.913 4.320 0.000 0.000 0.314 1171 A C -0.720 176.885 177.584 0.036 0.000 1.290 1171 A CA -0.547 51.507 52.037 0.029 0.000 0.893 1171 A CB 0.754 19.748 19.000 -0.011 0.000 1.165 1171 A HN 0.523 nan 8.150 nan 0.000 0.530 1172 V N 4.201 124.139 119.914 0.041 0.000 2.383 1172 V HA 0.296 4.417 4.120 0.000 0.000 0.275 1172 V C -0.850 175.250 176.094 0.011 0.000 1.036 1172 V CA -0.087 62.278 62.300 0.108 0.000 0.889 1172 V CB 0.488 32.393 31.823 0.137 0.000 0.985 1172 V HN 0.791 nan 8.190 nan 0.000 0.459 1173 Y N 2.994 123.466 120.300 0.287 0.000 2.376 1173 Y HA 0.802 5.352 4.550 -0.000 0.000 0.325 1173 Y C 0.785 176.948 175.900 0.439 0.000 1.199 1173 Y CA 0.092 58.366 58.100 0.289 0.000 1.206 1173 Y CB 2.181 40.760 38.460 0.198 0.000 1.229 1173 Y HN 0.732 nan 8.280 nan 0.000 0.480 1174 G N 1.201 110.296 108.800 0.493 0.000 2.547 1174 G HA2 0.259 4.219 3.960 0.000 0.000 0.291 1174 G HA3 0.259 4.219 3.960 0.000 0.000 0.291 1174 G C -0.462 174.589 174.900 0.251 0.000 1.471 1174 G CA -0.897 44.445 45.100 0.404 0.000 0.798 1174 G HN 0.390 nan 8.290 nan 0.000 0.504 1175 R N -0.407 120.135 120.500 0.069 0.000 2.161 1175 R HA 0.105 4.445 4.340 0.000 0.000 0.213 1175 R C -0.039 176.308 176.300 0.078 0.000 1.055 1175 R CA 0.473 56.628 56.100 0.092 0.000 0.996 1175 R CB 0.207 30.491 30.300 -0.026 0.000 0.901 1175 R HN 0.553 nan 8.270 nan 0.000 0.456 1176 D N 0.595 120.976 120.400 -0.031 0.000 2.375 1176 D HA 0.152 4.792 4.640 0.000 0.000 0.247 1176 D C -1.736 174.341 176.300 -0.371 0.000 1.061 1176 D CA -2.496 51.385 54.000 -0.199 0.000 0.834 1176 D CB 2.399 43.175 40.800 -0.040 0.000 1.247 1176 D HN -0.180 nan 8.370 nan 0.000 0.489 1177 P HA -0.170 nan 4.420 nan 0.000 0.215 1177 P C 0.951 177.853 177.300 -0.663 0.000 1.153 1177 P CA 1.018 63.399 63.100 -1.200 0.000 0.853 1177 P CB 0.680 31.036 31.700 -2.239 0.000 0.788 1178 E N -0.646 119.382 120.200 -0.286 0.000 2.023 1178 E HA -0.196 4.154 4.350 0.000 0.000 0.196 1178 E C 1.977 178.626 176.600 0.082 0.000 1.003 1178 E CA 1.133 57.578 56.400 0.075 0.000 0.809 1178 E CB -1.147 28.673 29.700 0.200 0.000 0.755 1178 E HN 0.319 nan 8.360 nan 0.000 0.449 1179 W N 1.698 122.964 121.300 -0.057 0.000 2.304 1179 W HA -0.277 4.383 4.660 -0.000 0.000 0.315 1179 W C 2.201 178.726 176.519 0.010 0.000 1.233 1179 W CA 2.039 59.374 57.345 -0.016 0.000 1.261 1179 W CB -0.424 29.030 29.460 -0.011 0.000 1.150 1179 W HN -0.150 nan 8.180 nan 0.000 0.494 1180 V N 0.268 120.314 119.914 0.220 0.000 2.233 1180 V HA -0.395 3.725 4.120 0.000 0.000 0.247 1180 V C 2.271 178.434 176.094 0.115 0.000 1.050 1180 V CA 2.673 65.062 62.300 0.149 0.000 1.010 1180 V CB -1.559 30.390 31.823 0.210 0.000 0.637 1180 V HN 0.229 nan 8.190 nan 0.000 0.444 1181 T N -0.819 113.787 114.554 0.088 0.000 2.699 1181 T HA -0.265 4.085 4.350 0.000 0.000 0.268 1181 T C 1.852 176.572 174.700 0.034 0.000 1.036 1181 T CA 1.414 63.550 62.100 0.060 0.000 1.147 1181 T CB -0.327 68.541 68.868 0.001 0.000 0.862 1181 T HN 0.364 nan 8.240 nan 0.000 0.446 1182 Q N 0.362 120.121 119.800 -0.067 0.000 2.508 1182 Q HA 0.033 4.373 4.340 0.000 0.000 0.214 1182 Q C 2.136 177.999 176.000 -0.229 0.000 0.979 1182 Q CA 0.593 56.312 55.803 -0.140 0.000 0.911 1182 Q CB -0.090 28.540 28.738 -0.179 0.000 0.969 1182 Q HN 0.372 nan 8.270 nan 0.000 0.504 1183 R N -0.703 119.637 120.500 -0.267 0.000 2.240 1183 R HA 0.056 4.396 4.340 0.000 0.000 0.203 1183 R C 0.072 176.141 176.300 -0.385 0.000 1.011 1183 R CA 0.199 56.033 56.100 -0.442 0.000 1.007 1183 R CB -0.012 29.910 30.300 -0.630 0.000 0.911 1183 R HN 0.096 nan 8.270 nan 0.000 0.468 1184 F N 2.554 122.452 119.950 -0.086 0.000 2.313 1184 F HA 0.289 4.816 4.527 -0.000 0.000 0.369 1184 F C -1.120 174.662 175.800 -0.031 0.000 1.109 1184 F CA -2.718 55.287 58.000 0.008 0.000 1.132 1184 F CB 1.197 40.273 39.000 0.126 0.000 1.291 1184 F HN -0.146 nan 8.300 nan 0.000 0.496 1185 P HA -0.217 nan 4.420 nan 0.000 0.215 1185 P C 0.943 178.282 177.300 0.065 0.000 1.153 1185 P CA 1.557 64.680 63.100 0.039 0.000 0.853 1185 P CB 0.382 32.082 31.700 -0.001 0.000 0.788 1186 D N 0.405 120.875 120.400 0.116 0.000 2.172 1186 D HA -0.122 4.518 4.640 0.000 0.000 0.196 1186 D C 1.021 177.375 176.300 0.089 0.000 0.999 1186 D CA 0.748 54.815 54.000 0.111 0.000 0.856 1186 D CB -0.458 40.441 40.800 0.165 0.000 0.934 1186 D HN 0.286 nan 8.370 nan 0.000 0.453 1187 L N 2.105 123.367 121.223 0.065 0.000 2.477 1187 L HA 0.054 4.394 4.340 0.000 0.000 0.272 1187 L C 1.220 178.067 176.870 -0.039 0.000 1.157 1187 L CA -0.295 54.518 54.840 -0.045 0.000 0.889 1187 L CB 0.400 42.329 42.059 -0.216 0.000 1.158 1187 L HN -0.018 nan 8.230 nan 0.000 0.473 1188 T N -0.164 114.370 114.554 -0.033 0.000 2.828 1188 T HA 0.331 4.681 4.350 0.000 0.000 0.290 1188 T C 1.256 175.933 174.700 -0.039 0.000 1.019 1188 T CA -0.223 61.863 62.100 -0.025 0.000 1.031 1188 T CB 1.641 70.501 68.868 -0.013 0.000 1.001 1188 T HN 0.620 nan 8.240 nan 0.000 0.531 1189 A N 1.161 123.964 122.820 -0.028 0.000 1.972 1189 A HA 0.179 4.499 4.320 0.000 0.000 0.219 1189 A C 2.593 180.156 177.584 -0.035 0.000 1.169 1189 A CA 1.643 53.663 52.037 -0.028 0.000 0.635 1189 A CB -1.456 17.532 19.000 -0.020 0.000 0.810 1189 A HN 1.234 nan 8.150 nan 0.000 0.446 1190 A N -0.110 122.691 122.820 -0.031 0.000 1.969 1190 A HA -0.139 4.181 4.320 0.000 0.000 0.218 1190 A C 1.721 179.281 177.584 -0.040 0.000 1.169 1190 A CA 1.728 53.747 52.037 -0.031 0.000 0.635 1190 A CB -0.411 18.577 19.000 -0.020 0.000 0.810 1190 A HN 0.452 nan 8.150 nan 0.000 0.445 1191 D N -0.254 120.115 120.400 -0.051 0.000 2.144 1191 D HA -0.090 4.550 4.640 0.000 0.000 0.200 1191 D C 2.161 178.407 176.300 -0.091 0.000 0.978 1191 D CA 0.960 54.915 54.000 -0.075 0.000 0.833 1191 D CB -0.323 40.411 40.800 -0.111 0.000 0.961 1191 D HN 0.465 nan 8.370 nan 0.000 0.470 1192 R N 0.733 121.184 120.500 -0.082 0.000 2.148 1192 R HA -0.059 4.281 4.340 0.000 0.000 0.227 1192 R C 1.384 177.643 176.300 -0.067 0.000 1.103 1192 R CA 0.834 56.909 56.100 -0.042 0.000 0.983 1192 R CB -0.049 30.246 30.300 -0.009 0.000 0.874 1192 R HN 0.222 nan 8.270 nan 0.000 0.451 1193 D N 0.148 120.500 120.400 -0.081 0.000 2.149 1193 D HA -0.071 4.569 4.640 0.000 0.000 0.201 1193 D C 1.947 178.173 176.300 -0.122 0.000 0.972 1193 D CA 1.413 55.346 54.000 -0.112 0.000 0.835 1193 D CB -0.288 40.466 40.800 -0.077 0.000 0.966 1193 D HN 0.364 nan 8.370 nan 0.000 0.476 1194 G N 0.776 109.529 108.800 -0.078 0.000 2.421 1194 G HA2 -0.123 3.837 3.960 0.000 0.000 0.217 1194 G HA3 -0.123 3.837 3.960 0.000 0.000 0.217 1194 G C 1.812 176.679 174.900 -0.055 0.000 1.143 1194 G CA 0.099 45.166 45.100 -0.055 0.000 0.784 1194 G HN 0.206 nan 8.290 nan 0.000 0.541 1195 L N -0.413 120.785 121.223 -0.040 0.000 2.072 1195 L HA 0.079 4.419 4.340 0.000 0.000 0.205 1195 L C 2.881 179.670 176.870 -0.136 0.000 1.079 1195 L CA 0.939 55.818 54.840 0.065 0.000 0.752 1195 L CB -0.339 41.843 42.059 0.204 0.000 0.906 1195 L HN 0.159 nan 8.230 nan 0.000 0.436 1196 R N 0.590 120.772 120.500 -0.530 0.000 2.081 1196 R HA -0.175 4.165 4.340 0.000 0.000 0.235 1196 R C 2.303 178.114 176.300 -0.815 0.000 1.131 1196 R CA 1.434 56.753 56.100 -1.302 0.000 0.960 1196 R CB -0.244 29.540 30.300 -0.860 0.000 0.856 1196 R HN 0.323 nan 8.270 nan 0.000 0.436 1197 A N 0.650 123.231 122.820 -0.399 0.000 1.978 1197 A HA -0.219 4.101 4.320 0.000 0.000 0.220 1197 A C 1.977 179.454 177.584 -0.177 0.000 1.170 1197 A CA 1.464 53.356 52.037 -0.241 0.000 0.636 1197 A CB -0.321 18.597 19.000 -0.136 0.000 0.810 1197 A HN 0.534 nan 8.150 nan 0.000 0.448 1198 Q N -1.569 118.152 119.800 -0.132 0.000 1.984 1198 Q HA -0.138 4.202 4.340 0.000 0.000 0.196 1198 Q C 2.052 178.099 176.000 0.078 0.000 0.975 1198 Q CA 1.458 57.262 55.803 0.002 0.000 0.827 1198 Q CB -0.466 28.319 28.738 0.079 0.000 0.894 1198 Q HN 0.997 nan 8.270 nan 0.000 0.438 1199 W N 1.901 123.243 121.300 0.070 0.000 2.364 1199 W HA -0.146 4.514 4.660 0.000 0.000 0.281 1199 W C 1.417 178.001 176.519 0.108 0.000 1.219 1199 W CA 1.179 58.589 57.345 0.109 0.000 1.220 1199 W CB -0.457 29.079 29.460 0.127 0.000 1.127 1199 W HN 0.091 nan 8.180 nan 0.000 0.556 1200 Q N 0.404 120.111 119.800 -0.155 0.000 2.172 1200 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 1200 Q C 2.265 178.292 176.000 0.045 0.000 0.964 1200 Q CA 1.207 56.989 55.803 -0.036 0.000 0.855 1200 Q CB -0.414 28.181 28.738 -0.238 0.000 0.918 1200 Q HN 0.425 nan 8.270 nan 0.000 0.444 1201 R N -0.301 120.208 120.500 0.016 0.000 2.323 1201 R HA 0.018 4.358 4.340 0.000 0.000 0.198 1201 R C 0.131 176.479 176.300 0.080 0.000 0.988 1201 R CA 0.120 56.240 56.100 0.033 0.000 1.041 1201 R CB 0.210 30.516 30.300 0.010 0.000 0.926 1201 R HN 0.203 nan 8.270 nan 0.000 0.476 1212 D N 1.405 121.834 120.400 0.047 0.000 2.518 1212 D HA 0.098 4.738 4.640 0.000 0.000 0.270 1212 D C -0.917 175.440 176.300 0.094 0.000 1.338 1212 D CA -0.506 53.540 54.000 0.077 0.000 0.983 1212 D CB 1.246 42.100 40.800 0.092 0.000 1.126 1212 D HN 0.133 nan 8.370 nan 0.000 0.543 1213 P HA 0.025 nan 4.420 nan 0.000 0.257 1213 P C 0.085 177.459 177.300 0.124 0.000 1.325 1213 P CA -0.308 62.840 63.100 0.081 0.000 0.850 1213 P CB -0.292 31.439 31.700 0.051 0.000 1.324 1214 F N 2.522 122.471 119.950 -0.001 0.000 2.413 1214 F HA 0.256 4.783 4.527 0.000 0.000 0.359 1214 F C 0.936 176.747 175.800 0.019 0.000 1.122 1214 F CA -0.726 57.279 58.000 0.007 0.000 1.160 1214 F CB 0.683 39.709 39.000 0.044 0.000 1.146 1214 F HN -0.306 nan 8.300 nan 0.000 0.514 1215 R N 4.388 124.678 120.500 -0.350 0.000 2.935 1215 R HA 0.233 4.573 4.340 0.000 0.000 0.354 1215 R C -0.336 175.720 176.300 -0.407 0.000 1.206 1215 R CA -0.116 55.825 56.100 -0.265 0.000 1.082 1215 R CB 0.314 30.526 30.300 -0.148 0.000 1.431 1215 R HN 0.579 nan 8.270 nan 0.000 0.582 1216 S N 0.421 115.667 115.700 -0.758 0.000 2.903 1216 S HA 0.622 5.092 4.470 0.000 0.000 0.314 1216 S C -1.602 172.909 174.600 -0.147 0.000 1.177 1216 S CA -0.435 57.456 58.200 -0.515 0.000 0.859 1216 S CB 1.350 64.159 63.200 -0.652 0.000 1.265 1216 S HN 0.373 nan 8.310 nan 0.000 0.584 1217 D N -0.794 119.668 120.400 0.104 0.000 2.838 1217 D HA 0.306 4.946 4.640 0.000 0.000 0.334 1217 D C 0.733 177.145 176.300 0.186 0.000 1.315 1217 D CA 0.186 54.341 54.000 0.258 0.000 0.917 1217 D CB 0.250 41.177 40.800 0.211 0.000 1.435 1217 D HN 0.446 nan 8.370 nan 0.000 0.517 1218 S N -1.222 114.472 115.700 -0.009 0.000 2.400 1218 S HA -0.236 4.234 4.470 0.000 0.000 0.232 1218 S C 1.590 176.108 174.600 -0.137 0.000 1.025 1218 S CA 0.874 59.000 58.200 -0.124 0.000 0.993 1218 S CB -0.939 62.080 63.200 -0.301 0.000 0.808 1218 S HN 0.501 nan 8.310 nan 0.000 0.478 1219 Y N 2.424 122.778 120.300 0.089 0.000 2.181 1219 Y HA 0.127 4.677 4.550 0.000 0.000 0.288 1219 Y C 2.966 178.914 175.900 0.079 0.000 1.146 1219 Y CA 0.589 58.730 58.100 0.070 0.000 1.164 1219 Y CB -1.260 37.230 38.460 0.049 0.000 0.982 1219 Y HN 0.411 nan 8.280 nan 0.000 0.515 1220 G N -0.178 108.752 108.800 0.218 0.000 2.402 1220 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 1220 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 1220 G C 1.662 176.661 174.900 0.166 0.000 1.162 1220 G CA 0.820 46.015 45.100 0.159 0.000 0.777 1220 G HN 0.341 nan 8.290 nan 0.000 0.539 1221 L N -0.077 121.264 121.223 0.197 0.000 2.083 1221 L HA 0.041 4.381 4.340 0.000 0.000 0.209 1221 L C 2.761 179.744 176.870 0.188 0.000 1.083 1221 L CA 0.442 55.425 54.840 0.238 0.000 0.752 1221 L CB -0.395 41.832 42.059 0.279 0.000 0.899 1221 L HN 0.174 nan 8.230 nan 0.000 0.433 1222 L N -0.199 121.109 121.223 0.142 0.000 2.083 1222 L HA -0.136 4.204 4.340 0.000 0.000 0.209 1222 L C 2.428 179.375 176.870 0.129 0.000 1.083 1222 L CA 1.608 56.521 54.840 0.121 0.000 0.752 1222 L CB -0.593 41.528 42.059 0.103 0.000 0.899 1222 L HN 0.300 nan 8.230 nan 0.000 0.433 1223 G N -0.397 108.486 108.800 0.138 0.000 2.404 1223 G HA2 -0.358 3.602 3.960 0.000 0.000 0.215 1223 G HA3 -0.358 3.602 3.960 0.000 0.000 0.215 1223 G C 1.248 176.222 174.900 0.124 0.000 1.174 1223 G CA 0.843 46.017 45.100 0.123 0.000 0.780 1223 G HN 0.459 nan 8.290 nan 0.000 0.537 1224 N N 1.000 119.781 118.700 0.135 0.000 2.348 1224 N HA -0.149 4.591 4.740 0.000 0.000 0.185 1224 N C 2.229 177.831 175.510 0.153 0.000 1.019 1224 N CA 1.838 54.974 53.050 0.142 0.000 0.880 1224 N CB -0.120 38.461 38.487 0.157 0.000 0.965 1224 N HN 0.323 nan 8.380 nan 0.000 0.437 1225 S N -1.354 114.434 115.700 0.145 0.000 2.436 1225 S HA -0.023 4.447 4.470 0.000 0.000 0.228 1225 S C 1.966 176.621 174.600 0.092 0.000 1.014 1225 S CA 0.671 58.938 58.200 0.112 0.000 0.950 1225 S CB -0.506 62.748 63.200 0.090 0.000 0.784 1225 S HN 0.160 nan 8.310 nan 0.000 0.504 1226 V N 2.252 122.237 119.914 0.118 0.000 2.667 1226 V HA -0.095 4.025 4.120 0.000 0.000 0.252 1226 V C 1.658 177.877 176.094 0.209 0.000 1.065 1226 V CA 2.092 64.483 62.300 0.151 0.000 1.083 1226 V CB -0.742 31.187 31.823 0.177 0.000 0.692 1226 V HN 0.316 nan 8.190 nan 0.000 0.468 1227 D N 1.086 121.590 120.400 0.175 0.000 2.144 1227 D HA -0.083 4.557 4.640 0.000 0.000 0.199 1227 D C 2.168 178.562 176.300 0.157 0.000 0.984 1227 D CA 1.664 55.773 54.000 0.181 0.000 0.834 1227 D CB -0.392 40.489 40.800 0.135 0.000 0.955 1227 D HN 0.557 nan 8.370 nan 0.000 0.465 1228 A N 0.286 123.173 122.820 0.111 0.000 2.121 1228 A HA -0.039 4.281 4.320 0.000 0.000 0.218 1228 A C 2.180 179.766 177.584 0.003 0.000 1.154 1228 A CA 0.507 52.586 52.037 0.070 0.000 0.679 1228 A CB -0.570 18.468 19.000 0.064 0.000 0.795 1228 A HN 0.219 nan 8.150 nan 0.000 0.458 1229 L N -2.176 119.021 121.223 -0.043 0.000 2.376 1229 L HA -0.068 4.272 4.340 0.000 0.000 0.219 1229 L C 1.007 177.549 176.870 -0.547 0.000 1.133 1229 L CA 0.798 55.474 54.840 -0.272 0.000 0.816 1229 L CB -0.146 41.710 42.059 -0.339 0.000 0.933 1229 L HN 0.523 nan 8.230 nan 0.000 0.449 1230 Y N -1.109 119.209 120.300 0.031 0.000 2.660 1230 Y HA 0.324 4.874 4.550 0.000 0.000 0.254 1230 Y C 0.512 176.430 175.900 0.029 0.000 1.176 1230 Y CA -0.670 57.447 58.100 0.028 0.000 1.195 1230 Y CB 0.232 38.708 38.460 0.028 0.000 1.190 1230 Y HN -0.058 nan 8.280 nan 0.000 0.535 1231 I N 2.526 123.147 120.570 0.085 0.000 2.337 1231 I HA 0.139 4.309 4.170 0.000 0.000 0.291 1231 I C 0.121 176.266 176.117 0.047 0.000 1.046 1231 I CA -0.583 60.762 61.300 0.075 0.000 1.324 1231 I CB 0.370 38.408 38.000 0.064 0.000 1.409 1231 I HN -0.007 nan 8.210 nan 0.000 0.494 1232 R N 6.325 126.858 120.500 0.055 0.000 2.623 1232 R HA 0.021 4.361 4.340 0.000 0.000 0.271 1232 R C 0.623 176.937 176.300 0.024 0.000 1.043 1232 R CA 0.033 56.156 56.100 0.038 0.000 1.083 1232 R CB 0.172 30.495 30.300 0.039 0.000 0.974 1232 R HN 0.597 nan 8.270 nan 0.000 0.436 1233 E N 0.135 120.344 120.200 0.015 0.000 3.170 1233 E HA -0.319 4.031 4.350 0.000 0.000 0.284 1233 E C 1.183 177.793 176.600 0.016 0.000 0.967 1233 E CA 1.229 57.636 56.400 0.011 0.000 0.919 1233 E CB -0.970 28.732 29.700 0.004 0.000 1.469 1233 E HN 0.692 nan 8.360 nan 0.000 0.444 1234 R N 0.602 121.112 120.500 0.016 0.000 2.143 1234 R HA -0.218 4.122 4.340 0.000 0.000 0.239 1234 R C 2.234 178.550 176.300 0.026 0.000 1.126 1234 R CA 2.325 58.437 56.100 0.021 0.000 0.927 1234 R CB -0.255 30.050 30.300 0.007 0.000 0.860 1234 R HN 0.150 nan 8.270 nan 0.000 0.433 1235 L N 0.237 121.470 121.223 0.016 0.000 2.046 1235 L HA -0.072 4.268 4.340 0.000 0.000 0.208 1235 L C -0.822 176.071 176.870 0.038 0.000 1.077 1235 L CA 1.864 56.717 54.840 0.021 0.000 0.747 1235 L CB -1.403 40.662 42.059 0.009 0.000 0.896 1235 L HN 0.227 nan 8.230 nan 0.000 0.432 1236 P HA -0.164 nan 4.420 nan 0.000 0.217 1236 P C 1.505 178.856 177.300 0.084 0.000 1.150 1236 P CA 1.404 64.535 63.100 0.052 0.000 0.832 1236 P CB 0.054 31.773 31.700 0.031 0.000 0.787 1237 K N -1.152 119.286 120.400 0.064 0.000 2.057 1237 K HA -0.072 4.248 4.320 0.000 0.000 0.206 1237 K C 1.871 178.559 176.600 0.146 0.000 1.050 1237 K CA 0.968 57.304 56.287 0.082 0.000 0.935 1237 K CB -0.707 31.819 32.500 0.043 0.000 0.715 1237 K HN 0.040 nan 8.250 nan 0.000 0.439 1238 L N 1.316 122.601 121.223 0.104 0.000 2.093 1238 L HA -0.093 4.247 4.340 0.000 0.000 0.208 1238 L C 2.165 179.090 176.870 0.093 0.000 1.085 1238 L CA 1.518 56.417 54.840 0.098 0.000 0.755 1238 L CB -0.274 41.826 42.059 0.068 0.000 0.904 1238 L HN 0.061 nan 8.230 nan 0.000 0.435 1239 R N -2.218 118.335 120.500 0.088 0.000 2.092 1239 R HA -0.209 4.131 4.340 0.000 0.000 0.231 1239 R C 2.244 178.584 176.300 0.068 0.000 1.119 1239 R CA 1.583 57.720 56.100 0.062 0.000 0.970 1239 R CB -0.597 29.736 30.300 0.055 0.000 0.864 1239 R HN 0.338 nan 8.270 nan 0.000 0.440 1240 Y N 2.340 122.645 120.300 0.008 0.000 2.145 1240 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 1240 Y C 1.779 177.683 175.900 0.007 0.000 1.145 1240 Y CA 1.749 59.852 58.100 0.006 0.000 1.148 1240 Y CB -0.140 38.325 38.460 0.008 0.000 0.981 1240 Y HN 0.014 nan 8.280 nan 0.000 0.507 1241 D N 0.313 120.813 120.400 0.166 0.000 2.123 1241 D HA -0.211 4.429 4.640 0.000 0.000 0.196 1241 D C 2.036 178.322 176.300 -0.024 0.000 0.992 1241 D CA 1.504 55.554 54.000 0.083 0.000 0.833 1241 D CB -0.362 40.524 40.800 0.143 0.000 0.954 1241 D HN 0.377 nan 8.370 nan 0.000 0.455 1242 K N 0.515 120.908 120.400 -0.012 0.000 2.113 1242 K HA -0.183 4.137 4.320 0.000 0.000 0.208 1242 K C 2.030 178.576 176.600 -0.091 0.000 1.047 1242 K CA 1.242 57.506 56.287 -0.038 0.000 0.928 1242 K CB 0.140 32.627 32.500 -0.021 0.000 0.716 1242 K HN 0.194 nan 8.250 nan 0.000 0.446 1243 Q N -0.092 119.619 119.800 -0.147 0.000 2.212 1243 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 1243 Q C 2.120 178.000 176.000 -0.200 0.000 0.950 1243 Q CA 0.588 56.288 55.803 -0.171 0.000 0.863 1243 Q CB 0.010 28.631 28.738 -0.196 0.000 0.944 1243 Q HN 0.217 nan 8.270 nan 0.000 0.465 1244 L N 1.049 122.102 121.223 -0.282 0.000 2.017 1244 L HA -0.152 4.188 4.340 0.000 0.000 0.208 1244 L C 2.203 178.986 176.870 -0.146 0.000 1.073 1244 L CA 1.475 56.165 54.840 -0.250 0.000 0.745 1244 L CB -0.321 41.566 42.059 -0.287 0.000 0.894 1244 L HN 0.166 nan 8.230 nan 0.000 0.432 1245 V N -3.316 116.553 119.914 -0.075 0.000 3.306 1245 V HA 0.383 4.503 4.120 0.000 0.000 0.264 1245 V C 1.654 177.776 176.094 0.047 0.000 1.149 1245 V CA 0.659 62.987 62.300 0.048 0.000 1.143 1245 V CB -0.668 31.317 31.823 0.269 0.000 0.767 1245 V HN 0.625 nan 8.190 nan 0.000 0.476 1246 G N 0.094 108.866 108.800 -0.048 0.000 2.175 1246 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 1246 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 1246 G C 0.509 175.329 174.900 -0.133 0.000 0.982 1246 G CA 0.241 45.298 45.100 -0.073 0.000 0.641 1246 G HN 0.821 nan 8.290 nan 0.000 0.527 1247 V N 1.117 120.920 119.914 -0.184 0.000 3.444 1247 V HA -0.001 4.119 4.120 0.000 0.000 0.271 1247 V C 2.453 178.456 176.094 -0.151 0.000 1.188 1247 V CA 2.201 64.356 62.300 -0.242 0.000 1.168 1247 V CB -0.468 31.176 31.823 -0.299 0.000 0.810 1247 V HN 0.479 nan 8.190 nan 0.000 0.500 1248 T N -0.065 114.422 114.554 -0.113 0.000 2.939 1248 T HA -0.061 4.289 4.350 0.000 0.000 0.254 1248 T C 1.783 176.435 174.700 -0.080 0.000 1.041 1248 T CA 1.029 63.080 62.100 -0.083 0.000 1.142 1248 T CB 0.013 68.838 68.868 -0.072 0.000 0.874 1248 T HN 0.575 nan 8.240 nan 0.000 0.452 1249 E N 0.593 120.741 120.200 -0.086 0.000 2.150 1249 E HA -0.009 4.341 4.350 0.000 0.000 0.193 1249 E C 0.959 177.505 176.600 -0.090 0.000 0.985 1249 E CA 0.593 56.947 56.400 -0.076 0.000 0.814 1249 E CB 0.206 29.864 29.700 -0.070 0.000 0.752 1249 E HN 0.199 nan 8.360 nan 0.000 0.466 1250 R N 0.954 121.379 120.500 -0.125 0.000 2.541 1250 R HA 0.360 4.700 4.340 0.000 0.000 0.254 1250 R C -0.014 176.200 176.300 -0.144 0.000 1.130 1250 R CA -0.420 55.587 56.100 -0.154 0.000 1.152 1250 R CB 0.335 30.496 30.300 -0.231 0.000 1.222 1250 R HN -0.078 nan 8.270 nan 0.000 0.579 1251 E N 0.057 120.166 120.200 -0.153 0.000 2.199 1251 E HA 0.401 4.751 4.350 0.000 0.000 0.269 1251 E C -1.117 175.403 176.600 -0.134 0.000 0.899 1251 E CA -0.275 56.058 56.400 -0.111 0.000 0.772 1251 E CB 1.316 30.979 29.700 -0.062 0.000 1.155 1251 E HN 0.680 nan 8.360 nan 0.000 0.408 1252 S N 1.989 117.631 115.700 -0.096 0.000 2.757 1252 S HA 0.314 4.784 4.470 0.000 0.000 0.285 1252 S C -0.495 174.076 174.600 -0.049 0.000 1.196 1252 S CA -0.610 57.568 58.200 -0.036 0.000 0.856 1252 S CB 0.036 63.206 63.200 -0.049 0.000 1.212 1252 S HN 0.358 nan 8.310 nan 0.000 0.516 1253 Y N 0.560 121.016 120.300 0.260 0.000 2.461 1253 Y HA 0.392 4.942 4.550 -0.000 0.000 0.277 1253 Y C 0.836 176.809 175.900 0.122 0.000 1.182 1253 Y CA -0.578 57.623 58.100 0.168 0.000 1.276 1253 Y CB -0.316 38.248 38.460 0.173 0.000 1.087 1253 Y HN 0.380 nan 8.280 nan 0.000 0.519 1254 V N 1.643 121.684 119.914 0.211 0.000 2.763 1254 V HA -0.071 4.049 4.120 0.000 0.000 0.306 1254 V C 1.080 177.232 176.094 0.095 0.000 1.059 1254 V CA 0.243 62.628 62.300 0.143 0.000 1.138 1254 V CB 1.047 32.916 31.823 0.076 0.000 0.940 1254 V HN 0.241 nan 8.190 nan 0.000 0.489 1255 K N 2.388 122.829 120.400 0.068 0.000 2.360 1255 K HA 0.350 4.670 4.320 0.000 0.000 0.196 1255 K C 0.722 177.334 176.600 0.021 0.000 1.049 1255 K CA 0.396 56.704 56.287 0.036 0.000 1.049 1255 K CB 0.470 32.975 32.500 0.007 0.000 0.881 1255 K HN 0.724 nan 8.250 nan 0.000 0.542 1256 A N 0.000 122.836 122.820 0.026 0.000 2.254 1256 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1256 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1256 A CB 0.000 19.020 19.000 0.033 0.000 0.831 1256 A HN 0.000 nan 8.150 nan 0.000 0.486