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_R DATA FIRST_RESID 1001 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1001 E C 0.000 176.553 176.600 -0.078 0.000 1.382 1001 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1001 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 1002 V N 2.494 122.319 119.914 -0.148 0.000 2.703 1002 V HA -0.148 3.969 4.120 -0.004 0.000 0.300 1002 V C -0.215 175.779 176.094 -0.167 0.000 1.063 1002 V CA 1.138 63.278 62.300 -0.266 0.000 1.240 1002 V CB -0.656 30.781 31.823 -0.643 0.000 0.845 1002 V HN 0.377 nan 8.190 nan 0.000 0.476 1003 Q N 5.083 124.816 119.800 -0.112 0.000 2.315 1003 Q HA 0.578 4.915 4.340 -0.004 0.000 0.273 1003 Q C -1.121 174.868 176.000 -0.017 0.000 1.053 1003 Q CA -0.605 55.178 55.803 -0.033 0.000 0.817 1003 Q CB 2.902 31.628 28.738 -0.020 0.000 1.326 1003 Q HN 0.644 nan 8.270 nan 0.000 0.423 1004 L N 2.105 123.343 121.223 0.026 0.000 2.342 1004 L HA 0.570 4.908 4.340 -0.004 0.000 0.276 1004 L C -0.549 176.337 176.870 0.027 0.000 0.997 1004 L CA -0.956 53.897 54.840 0.021 0.000 0.838 1004 L CB 1.722 43.809 42.059 0.047 0.000 1.224 1004 L HN 0.222 nan 8.230 nan 0.000 0.416 1005 V N 2.699 122.613 119.914 -0.000 0.000 2.398 1005 V HA 0.379 4.497 4.120 -0.004 0.000 0.286 1005 V C 0.033 176.136 176.094 0.015 0.000 1.026 1005 V CA -0.694 61.616 62.300 0.016 0.000 0.868 1005 V CB 1.837 33.661 31.823 0.002 0.000 0.982 1005 V HN 0.694 nan 8.190 nan 0.000 0.443 1006 E N 1.853 122.084 120.200 0.053 0.000 2.222 1006 E HA 0.525 4.872 4.350 -0.004 0.000 0.267 1006 E C -0.128 176.515 176.600 0.072 0.000 0.963 1006 E CA -0.602 55.846 56.400 0.080 0.000 0.837 1006 E CB 1.725 31.508 29.700 0.137 0.000 1.183 1006 E HN 0.803 nan 8.360 nan 0.000 0.403 1007 S N 0.157 115.908 115.700 0.084 0.000 2.589 1007 S HA 0.297 4.765 4.470 -0.004 0.000 0.265 1007 S C 0.711 175.345 174.600 0.057 0.000 1.342 1007 S CA -0.626 57.611 58.200 0.061 0.000 1.005 1007 S CB 0.771 64.010 63.200 0.065 0.000 0.909 1007 S HN 0.616 nan 8.310 nan 0.000 0.555 1008 G N -0.148 108.674 108.800 0.036 0.000 2.684 1008 G HA2 0.484 4.442 3.960 -0.004 0.000 0.255 1008 G HA3 0.484 4.442 3.960 -0.004 0.000 0.255 1008 G C 0.287 175.200 174.900 0.021 0.000 1.219 1008 G CA -0.492 44.623 45.100 0.026 0.000 0.901 1008 G HN 1.240 nan 8.290 nan 0.000 0.548 1009 A N -0.443 122.384 122.820 0.011 0.000 2.507 1009 A HA 0.453 4.770 4.320 -0.004 0.000 0.235 1009 A C 0.397 177.979 177.584 -0.003 0.000 1.070 1009 A CA 0.390 52.429 52.037 0.003 0.000 0.768 1009 A CB 0.184 19.177 19.000 -0.012 0.000 1.011 1009 A HN 0.586 nan 8.150 nan 0.000 0.502 1010 E N 0.319 120.518 120.200 -0.002 0.000 2.314 1010 E HA 0.518 4.865 4.350 -0.004 0.000 0.272 1010 E C -1.639 174.968 176.600 0.011 0.000 0.884 1010 E CA -0.659 55.738 56.400 -0.004 0.000 0.753 1010 E CB 2.237 31.923 29.700 -0.023 0.000 1.213 1010 E HN 0.336 nan 8.360 nan 0.000 0.432 1011 V N 3.279 123.210 119.914 0.027 0.000 2.444 1011 V HA 0.400 4.518 4.120 -0.004 0.000 0.294 1011 V C -0.258 175.889 176.094 0.088 0.000 1.022 1011 V CA -0.793 61.553 62.300 0.078 0.000 0.850 1011 V CB 1.557 33.435 31.823 0.092 0.000 0.992 1011 V HN 0.454 nan 8.190 nan 0.000 0.426 1012 K N 3.291 123.752 120.400 0.102 0.000 2.400 1012 K HA 0.679 4.996 4.320 -0.004 0.000 0.246 1012 K C -0.927 175.719 176.600 0.077 0.000 0.995 1012 K CA -0.942 55.384 56.287 0.065 0.000 0.840 1012 K CB 2.626 35.141 32.500 0.024 0.000 1.293 1012 K HN 0.449 nan 8.250 nan 0.000 0.445 1013 K N 1.345 121.770 120.400 0.041 0.000 2.156 1013 K HA 0.424 4.742 4.320 -0.004 0.000 0.250 1013 K C -2.488 174.119 176.600 0.012 0.000 0.955 1013 K CA -1.979 54.323 56.287 0.024 0.000 0.855 1013 K CB 1.059 33.566 32.500 0.010 0.000 1.101 1013 K HN 0.208 nan 8.250 nan 0.000 0.434 1014 P HA -0.112 nan 4.420 nan 0.000 0.263 1014 P C 0.621 177.918 177.300 -0.005 0.000 1.175 1014 P CA 1.179 64.279 63.100 0.001 0.000 0.761 1014 P CB 0.353 32.050 31.700 -0.006 0.000 0.794 1015 G N 1.523 110.319 108.800 -0.007 0.000 2.253 1015 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.251 1015 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.251 1015 G C 0.552 175.441 174.900 -0.019 0.000 0.998 1015 G CA 0.394 45.486 45.100 -0.013 0.000 0.621 1015 G HN 0.787 nan 8.290 nan 0.000 0.524 1016 S N -0.085 115.604 115.700 -0.018 0.000 2.652 1016 S HA 0.754 5.222 4.470 -0.004 0.000 0.267 1016 S C 0.345 174.922 174.600 -0.039 0.000 1.201 1016 S CA 0.704 58.889 58.200 -0.026 0.000 0.996 1016 S CB 1.664 64.852 63.200 -0.019 0.000 1.054 1016 S HN 1.957 nan 8.310 nan 0.000 0.561 1017 S N -0.931 114.739 115.700 -0.051 0.000 2.542 1017 S HA 0.718 5.186 4.470 -0.004 0.000 0.293 1017 S C -0.904 173.644 174.600 -0.087 0.000 1.089 1017 S CA -0.773 57.383 58.200 -0.073 0.000 0.961 1017 S CB 1.323 64.477 63.200 -0.077 0.000 1.062 1017 S HN 1.148 nan 8.310 nan 0.000 0.483 1018 V N 1.586 121.426 119.914 -0.124 0.000 2.769 1018 V HA 0.755 4.873 4.120 -0.004 0.000 0.312 1018 V C -1.142 174.848 176.094 -0.174 0.000 1.061 1018 V CA -0.799 61.415 62.300 -0.143 0.000 0.931 1018 V CB 1.973 33.687 31.823 -0.181 0.000 1.010 1018 V HN 1.074 nan 8.190 nan 0.000 0.433 1019 K N 4.551 124.867 120.400 -0.140 0.000 2.535 1019 K HA 0.669 4.987 4.320 -0.004 0.000 0.253 1019 K C -1.617 174.932 176.600 -0.084 0.000 0.953 1019 K CA -0.475 55.735 56.287 -0.127 0.000 0.863 1019 K CB 1.800 34.247 32.500 -0.089 0.000 1.111 1019 K HN 0.574 nan 8.250 nan 0.000 0.431 1020 V N 2.946 122.765 119.914 -0.159 0.000 2.539 1020 V HA 0.400 4.518 4.120 -0.004 0.000 0.292 1020 V C 0.062 176.199 176.094 0.072 0.000 1.045 1020 V CA -0.599 61.660 62.300 -0.068 0.000 0.945 1020 V CB 1.518 33.253 31.823 -0.147 0.000 0.993 1020 V HN 0.915 nan 8.190 nan 0.000 0.464 1021 S N 2.818 118.616 115.700 0.162 0.000 2.664 1021 S HA 0.719 5.187 4.470 -0.004 0.000 0.304 1021 S C -0.722 173.950 174.600 0.120 0.000 1.099 1021 S CA -0.726 57.504 58.200 0.050 0.000 1.003 1021 S CB 1.844 65.031 63.200 -0.021 0.000 1.092 1021 S HN 0.918 nan 8.310 nan 0.000 0.525 1022 c N 1.940 120.503 118.600 -0.062 0.000 2.599 1022 c HA 0.632 5.200 4.570 -0.004 0.000 0.354 1022 c C -0.808 173.152 174.090 -0.216 0.000 1.092 1022 c CA -0.532 55.745 56.329 -0.086 0.000 1.280 1022 c CB 0.344 42.769 42.510 -0.142 0.000 1.829 1022 c HN 1.087 nan 8.230 nan 0.000 0.454 1023 K N 4.414 124.718 120.400 -0.160 0.000 2.263 1023 K HA 0.713 5.030 4.320 -0.004 0.000 0.272 1023 K C -0.160 176.355 176.600 -0.142 0.000 1.033 1023 K CA -0.082 56.094 56.287 -0.186 0.000 0.884 1023 K CB 1.139 33.554 32.500 -0.141 0.000 1.107 1023 K HN 0.847 nan 8.250 nan 0.000 0.460 1024 A N 2.927 125.651 122.820 -0.159 0.000 2.290 1024 A HA 0.548 4.865 4.320 -0.004 0.000 0.310 1024 A C -0.694 176.844 177.584 -0.077 0.000 1.202 1024 A CA -0.492 51.518 52.037 -0.044 0.000 0.837 1024 A CB 0.778 19.870 19.000 0.154 0.000 1.139 1024 A HN 0.784 nan 8.150 nan 0.000 0.509 1025 S N 0.599 116.254 115.700 -0.075 0.000 2.579 1025 S HA 0.790 5.257 4.470 -0.004 0.000 0.272 1025 S C 0.320 174.865 174.600 -0.092 0.000 1.141 1025 S CA 0.082 58.233 58.200 -0.080 0.000 0.843 1025 S CB 1.371 64.527 63.200 -0.073 0.000 1.122 1025 S HN 2.543 nan 8.310 nan 0.000 0.468 1026 G N 0.230 108.986 108.800 -0.073 0.000 2.184 1026 G HA2 0.038 3.995 3.960 -0.004 0.000 0.206 1026 G HA3 0.038 3.995 3.960 -0.004 0.000 0.206 1026 G C -0.364 174.496 174.900 -0.067 0.000 0.995 1026 G CA 0.322 45.378 45.100 -0.074 0.000 0.651 1026 G HN 1.068 nan 8.290 nan 0.000 0.511 1027 D N -1.447 118.919 120.400 -0.058 0.000 2.769 1027 D HA 0.390 5.028 4.640 -0.004 0.000 0.309 1027 D C -0.229 176.119 176.300 0.080 0.000 1.315 1027 D CA 0.339 54.345 54.000 0.010 0.000 0.780 1027 D CB 0.132 40.942 40.800 0.017 0.000 1.312 1027 D HN 0.028 nan 8.370 nan 0.000 0.437 1028 T N 2.252 116.925 114.554 0.198 0.000 2.751 1028 T HA 0.050 4.398 4.350 -0.004 0.000 0.279 1028 T C 1.247 176.147 174.700 0.334 0.000 0.941 1028 T CA -0.026 62.223 62.100 0.249 0.000 1.192 1028 T CB -0.403 68.617 68.868 0.253 0.000 0.883 1028 T HN 0.273 nan 8.240 nan 0.000 0.534 1029 F N 4.754 124.775 119.950 0.119 0.000 2.063 1029 F HA -0.217 4.308 4.527 -0.003 0.000 0.298 1029 F C 1.935 177.904 175.800 0.281 0.000 1.109 1029 F CA 1.669 59.764 58.000 0.159 0.000 1.212 1029 F CB -0.372 38.682 39.000 0.090 0.000 0.973 1029 F HN 0.717 nan 8.300 nan 0.000 0.480 1030 I N -1.644 119.033 120.570 0.177 0.000 2.916 1030 I HA -0.087 4.080 4.170 -0.004 0.000 0.267 1030 I C 1.765 177.904 176.117 0.037 0.000 1.263 1030 I CA 0.977 62.295 61.300 0.030 0.000 1.471 1030 I CB -0.647 37.406 38.000 0.088 0.000 1.089 1030 I HN 0.060 nan 8.210 nan 0.000 0.468 1031 R N -0.172 120.422 120.500 0.157 0.000 2.320 1031 R HA 0.187 4.525 4.340 -0.004 0.000 0.211 1031 R C -0.722 175.479 176.300 -0.166 0.000 0.931 1031 R CA 0.147 56.256 56.100 0.014 0.000 1.071 1031 R CB 0.058 30.443 30.300 0.142 0.000 1.025 1031 R HN 0.321 nan 8.270 nan 0.000 0.495 1032 Y N -0.594 119.580 120.300 -0.210 0.000 2.485 1032 Y HA 0.266 4.814 4.550 -0.003 0.000 0.345 1032 Y C 0.378 175.975 175.900 -0.505 0.000 0.998 1032 Y CA -1.488 56.374 58.100 -0.397 0.000 1.059 1032 Y CB 1.857 39.980 38.460 -0.561 0.000 1.234 1032 Y HN -0.144 nan 8.280 nan 0.000 0.461 1033 S N 1.469 116.917 115.700 -0.421 0.000 2.549 1033 S HA 0.838 5.305 4.470 -0.004 0.000 0.297 1033 S C -1.262 173.025 174.600 -0.522 0.000 1.115 1033 S CA -0.618 57.411 58.200 -0.285 0.000 1.059 1033 S CB 0.952 64.059 63.200 -0.154 0.000 1.046 1033 S HN 0.353 nan 8.310 nan 0.000 0.506 1034 F N 0.275 120.197 119.950 -0.048 0.000 2.563 1034 F HA 0.651 5.176 4.527 -0.003 0.000 0.316 1034 F C 0.499 176.244 175.800 -0.092 0.000 1.076 1034 F CA -0.468 57.477 58.000 -0.091 0.000 0.921 1034 F CB 2.747 41.689 39.000 -0.096 0.000 1.209 1034 F HN 0.597 nan 8.300 nan 0.000 0.462 1035 T N 0.596 115.124 114.554 -0.044 0.000 2.900 1035 T HA 0.405 4.753 4.350 -0.004 0.000 0.295 1035 T C -1.658 172.878 174.700 -0.273 0.000 1.044 1035 T CA -0.735 61.301 62.100 -0.107 0.000 0.995 1035 T CB 1.168 69.993 68.868 -0.072 0.000 1.072 1035 T HN 0.394 nan 8.240 nan 0.000 0.473 1036 W N 1.313 122.514 121.300 -0.164 0.000 2.587 1036 W HA 0.694 5.351 4.660 -0.005 0.000 0.324 1036 W C -0.933 175.540 176.519 -0.076 0.000 1.040 1036 W CA -0.561 56.752 57.345 -0.054 0.000 1.222 1036 W CB 1.459 30.931 29.460 0.020 0.000 1.381 1036 W HN 0.344 nan 8.180 nan 0.000 0.483 1037 V N 4.014 124.103 119.914 0.291 0.000 2.709 1037 V HA 0.611 4.729 4.120 -0.004 0.000 0.308 1037 V C -0.302 175.971 176.094 0.298 0.000 1.062 1037 V CA -1.299 61.181 62.300 0.301 0.000 0.901 1037 V CB 1.890 33.966 31.823 0.422 0.000 1.003 1037 V HN 0.582 nan 8.190 nan 0.000 0.425 1038 R N 2.881 123.451 120.500 0.116 0.000 2.832 1038 R HA 0.862 5.199 4.340 -0.004 0.000 0.271 1038 R C -0.853 175.424 176.300 -0.039 0.000 0.996 1038 R CA -0.888 55.103 56.100 -0.183 0.000 0.977 1038 R CB 1.908 31.887 30.300 -0.535 0.000 1.168 1038 R HN 0.633 nan 8.270 nan 0.000 0.482 1039 Q N 1.566 121.290 119.800 -0.126 0.000 2.406 1039 Q HA 0.451 4.788 4.340 -0.004 0.000 0.244 1039 Q C -1.520 174.455 176.000 -0.041 0.000 0.884 1039 Q CA -0.551 55.251 55.803 -0.002 0.000 0.813 1039 Q CB 2.043 30.859 28.738 0.130 0.000 1.368 1039 Q HN 0.899 nan 8.270 nan 0.000 0.439 1040 A N 4.794 127.608 122.820 -0.011 0.000 2.366 1040 A HA 0.545 4.863 4.320 -0.004 0.000 0.249 1040 A C -2.209 175.398 177.584 0.038 0.000 1.084 1040 A CA -1.055 50.991 52.037 0.015 0.000 0.794 1040 A CB -0.144 18.876 19.000 0.034 0.000 1.034 1040 A HN 0.629 nan 8.150 nan 0.000 0.491 1041 P HA 0.083 nan 4.420 nan 0.000 0.261 1041 P C 0.851 178.189 177.300 0.063 0.000 1.183 1041 P CA 1.671 64.808 63.100 0.062 0.000 0.761 1041 P CB 0.384 32.134 31.700 0.083 0.000 0.785 1042 G N 1.775 110.611 108.800 0.059 0.000 2.189 1042 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.267 1042 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.267 1042 G C 0.246 175.176 174.900 0.049 0.000 0.975 1042 G CA 0.266 45.399 45.100 0.055 0.000 0.644 1042 G HN 0.556 nan 8.290 nan 0.000 0.537 1043 Q N -0.288 119.542 119.800 0.050 0.000 2.293 1043 Q HA 0.726 5.063 4.340 -0.004 0.000 0.216 1043 Q C 1.072 177.104 176.000 0.053 0.000 1.003 1043 Q CA 0.350 56.181 55.803 0.048 0.000 0.995 1043 Q CB 0.681 29.446 28.738 0.045 0.000 1.172 1043 Q HN 0.517 nan 8.270 nan 0.000 0.518 1044 G N -0.689 108.142 108.800 0.053 0.000 2.568 1044 G HA2 0.544 4.501 3.960 -0.004 0.000 0.293 1044 G HA3 0.544 4.501 3.960 -0.004 0.000 0.293 1044 G C -0.930 174.022 174.900 0.087 0.000 1.347 1044 G CA -0.717 44.420 45.100 0.061 0.000 1.039 1044 G HN 0.410 nan 8.290 nan 0.000 0.523 1045 L N 0.147 121.434 121.223 0.106 0.000 2.349 1045 L HA 0.385 4.723 4.340 -0.004 0.000 0.275 1045 L C 0.306 177.278 176.870 0.169 0.000 1.115 1045 L CA -0.104 54.834 54.840 0.163 0.000 0.820 1045 L CB 1.225 43.395 42.059 0.184 0.000 1.135 1045 L HN 0.540 nan 8.230 nan 0.000 0.445 1046 E N 2.687 123.001 120.200 0.190 0.000 2.218 1046 E HA 0.134 4.481 4.350 -0.004 0.000 0.263 1046 E C -1.580 175.189 176.600 0.282 0.000 0.879 1046 E CA -0.799 55.720 56.400 0.199 0.000 0.762 1046 E CB 1.310 31.086 29.700 0.127 0.000 1.166 1046 E HN 0.480 nan 8.360 nan 0.000 0.415 1047 W N 6.535 127.911 121.300 0.128 0.000 2.303 1047 W HA 0.132 4.790 4.660 -0.003 0.000 0.318 1047 W C 0.383 177.005 176.519 0.171 0.000 1.362 1047 W CA 0.116 57.551 57.345 0.149 0.000 1.234 1047 W CB 0.680 30.210 29.460 0.117 0.000 1.248 1047 W HN 0.710 nan 8.180 nan 0.000 0.546 1048 M N 4.318 123.798 119.600 -0.199 0.000 2.691 1048 M HA 0.373 4.851 4.480 -0.004 0.000 0.261 1048 M C 0.982 177.025 176.300 -0.429 0.000 1.227 1048 M CA 0.864 56.089 55.300 -0.125 0.000 1.197 1048 M CB 0.198 32.824 32.600 0.044 0.000 1.294 1048 M HN 0.493 nan 8.290 nan 0.000 0.508 1049 G N 0.595 108.775 108.800 -1.034 0.000 2.356 1049 G HA2 0.538 4.495 3.960 -0.004 0.000 0.294 1049 G HA3 0.538 4.495 3.960 -0.004 0.000 0.294 1049 G C -2.012 172.461 174.900 -0.711 0.000 1.423 1049 G CA -0.862 43.648 45.100 -0.983 0.000 0.806 1049 G HN 0.206 nan 8.290 nan 0.000 0.527 1050 R N -0.113 120.227 120.500 -0.267 0.000 2.584 1050 R HA 0.732 5.069 4.340 -0.004 0.000 0.276 1050 R C -1.117 175.201 176.300 0.031 0.000 1.046 1050 R CA -0.770 55.352 56.100 0.037 0.000 0.906 1050 R CB 1.927 32.423 30.300 0.325 0.000 1.215 1050 R HN 0.704 nan 8.270 nan 0.000 0.449 1051 I N 1.207 121.818 120.570 0.068 0.000 4.520 1051 I HA 0.500 4.668 4.170 -0.004 0.000 0.203 1051 I C -0.260 175.890 176.117 0.055 0.000 1.086 1051 I CA -0.445 60.874 61.300 0.032 0.000 1.569 1051 I CB 2.249 40.297 38.000 0.079 0.000 1.336 1051 I HN 0.819 nan 8.210 nan 0.000 0.429 1052 T N -0.100 114.458 114.554 0.006 0.000 3.449 1052 T HA 0.125 4.473 4.350 -0.004 0.000 0.268 1052 T C 1.226 175.918 174.700 -0.013 0.000 0.996 1052 T CA 0.437 62.528 62.100 -0.016 0.000 1.125 1052 T CB -0.116 68.682 68.868 -0.116 0.000 1.172 1052 T HN 0.476 nan 8.240 nan 0.000 0.430 1053 I N 1.505 122.060 120.570 -0.025 0.000 2.335 1053 I HA -0.038 4.129 4.170 -0.004 0.000 0.251 1053 I C 1.532 177.654 176.117 0.009 0.000 1.129 1053 I CA 1.360 62.658 61.300 -0.004 0.000 1.402 1053 I CB -0.171 37.818 38.000 -0.019 0.000 1.069 1053 I HN 0.108 nan 8.210 nan 0.000 0.424 1054 L N -0.094 121.130 121.223 0.003 0.000 2.477 1054 L HA 0.102 4.439 4.340 -0.004 0.000 0.220 1054 L C 0.750 177.625 176.870 0.009 0.000 1.106 1054 L CA 0.823 55.668 54.840 0.007 0.000 0.851 1054 L CB -0.624 41.438 42.059 0.005 0.000 0.994 1054 L HN 0.300 nan 8.230 nan 0.000 0.462 1055 D N -0.236 120.172 120.400 0.013 0.000 2.723 1055 D HA -0.177 4.460 4.640 -0.004 0.000 0.236 1055 D C -0.727 175.568 176.300 -0.008 0.000 1.138 1055 D CA 0.382 54.395 54.000 0.022 0.000 0.676 1055 D CB -0.869 39.954 40.800 0.038 0.000 1.069 1055 D HN -0.014 nan 8.370 nan 0.000 0.430 1056 V N 0.100 119.986 119.914 -0.047 0.000 2.604 1056 V HA 0.908 5.025 4.120 -0.004 0.000 0.305 1056 V C 0.389 176.332 176.094 -0.251 0.000 1.043 1056 V CA -0.149 62.070 62.300 -0.135 0.000 0.888 1056 V CB 1.846 33.595 31.823 -0.123 0.000 0.995 1056 V HN 0.419 nan 8.190 nan 0.000 0.429 1057 A N 3.509 126.095 122.820 -0.391 0.000 2.413 1057 A HA 0.916 5.234 4.320 -0.004 0.000 0.307 1057 A C -1.252 175.808 177.584 -0.873 0.000 1.087 1057 A CA -0.545 51.174 52.037 -0.530 0.000 0.750 1057 A CB 1.257 20.017 19.000 -0.401 0.000 1.296 1057 A HN 0.985 nan 8.150 nan 0.000 0.423 1058 H N -0.611 118.204 119.070 -0.425 0.000 2.572 1058 H HA 0.631 5.185 4.556 -0.004 0.000 0.359 1058 H C -1.531 173.546 175.328 -0.419 0.000 1.134 1058 H CA -0.174 55.696 56.048 -0.296 0.000 1.187 1058 H CB 1.514 31.296 29.762 0.034 0.000 1.597 1058 H HN 0.648 nan 8.280 nan 0.000 0.524 1059 Y N -0.131 120.339 120.300 0.283 0.000 2.598 1059 Y HA 0.603 5.150 4.550 -0.004 0.000 0.340 1059 Y C 0.179 176.283 175.900 0.340 0.000 1.038 1059 Y CA -1.550 56.666 58.100 0.193 0.000 1.100 1059 Y CB 1.312 39.832 38.460 0.099 0.000 1.281 1059 Y HN 0.719 nan 8.280 nan 0.000 0.488 1060 A N 2.103 125.223 122.820 0.500 0.000 2.440 1060 A HA 0.292 4.610 4.320 -0.004 0.000 0.251 1060 A C -1.831 175.967 177.584 0.357 0.000 1.089 1060 A CA -1.116 51.219 52.037 0.497 0.000 0.779 1060 A CB -0.095 19.176 19.000 0.451 0.000 1.022 1060 A HN 0.671 nan 8.150 nan 0.000 0.492 1061 P HA -0.210 nan 4.420 nan 0.000 0.214 1061 P C 0.782 178.209 177.300 0.211 0.000 1.169 1061 P CA 1.793 65.041 63.100 0.246 0.000 0.908 1061 P CB -0.078 31.767 31.700 0.242 0.000 0.791 1062 H N -1.300 117.841 119.070 0.118 0.000 2.460 1062 H HA -0.051 4.503 4.556 -0.004 0.000 0.297 1062 H C 1.064 176.437 175.328 0.074 0.000 1.103 1062 H CA 0.795 56.897 56.048 0.090 0.000 1.292 1062 H CB -1.143 28.674 29.762 0.092 0.000 1.376 1062 H HN 0.107 nan 8.280 nan 0.000 0.531 1063 L N 2.728 124.064 121.223 0.187 0.000 2.922 1063 L HA 0.026 4.363 4.340 -0.004 0.000 0.244 1063 L C 0.244 177.128 176.870 0.023 0.000 1.324 1063 L CA -0.328 54.570 54.840 0.096 0.000 1.172 1063 L CB -0.742 41.371 42.059 0.089 0.000 1.545 1063 L HN 0.376 nan 8.230 nan 0.000 0.438 1064 Q N 0.038 119.852 119.800 0.023 0.000 3.178 1064 Q HA -0.110 4.228 4.340 -0.004 0.000 0.340 1064 Q C 1.191 177.165 176.000 -0.044 0.000 1.183 1064 Q CA 0.639 56.437 55.803 -0.008 0.000 1.188 1064 Q CB -0.712 28.015 28.738 -0.018 0.000 1.043 1064 Q HN 0.559 nan 8.270 nan 0.000 0.438 1065 G N 3.105 111.857 108.800 -0.080 0.000 2.205 1065 G HA2 -0.407 3.551 3.960 -0.004 0.000 0.269 1065 G HA3 -0.407 3.551 3.960 -0.004 0.000 0.269 1065 G C 1.010 175.823 174.900 -0.145 0.000 0.977 1065 G CA 0.715 45.742 45.100 -0.121 0.000 0.652 1065 G HN 0.676 nan 8.290 nan 0.000 0.539 1066 R N -0.560 119.866 120.500 -0.124 0.000 2.193 1066 R HA 0.206 4.543 4.340 -0.004 0.000 0.213 1066 R C 0.952 177.150 176.300 -0.169 0.000 1.055 1066 R CA 0.958 56.990 56.100 -0.114 0.000 0.995 1066 R CB 0.148 30.409 30.300 -0.066 0.000 0.893 1066 R HN 0.395 nan 8.270 nan 0.000 0.459 1067 V N 0.507 120.263 119.914 -0.262 0.000 2.713 1067 V HA 0.316 4.433 4.120 -0.004 0.000 0.307 1067 V C 0.083 175.858 176.094 -0.532 0.000 1.052 1067 V CA -0.385 61.708 62.300 -0.345 0.000 0.967 1067 V CB 1.978 33.617 31.823 -0.307 0.000 1.019 1067 V HN 0.011 nan 8.190 nan 0.000 0.459 1068 T N 4.383 118.750 114.554 -0.312 0.000 3.237 1068 T HA 0.531 4.879 4.350 -0.004 0.000 0.319 1068 T C -0.782 173.945 174.700 0.044 0.000 1.037 1068 T CA -0.173 61.846 62.100 -0.135 0.000 1.048 1068 T CB 0.909 69.717 68.868 -0.101 0.000 1.081 1068 T HN 0.413 nan 8.240 nan 0.000 0.455 1069 I N 4.018 124.760 120.570 0.286 0.000 2.362 1069 I HA 0.483 4.651 4.170 -0.004 0.000 0.289 1069 I C 0.657 176.884 176.117 0.183 0.000 0.994 1069 I CA -0.553 60.864 61.300 0.196 0.000 1.158 1069 I CB 1.698 39.844 38.000 0.242 0.000 1.315 1069 I HN 0.661 nan 8.210 nan 0.000 0.451 1070 T N 2.587 117.259 114.554 0.196 0.000 2.930 1070 T HA 0.896 5.243 4.350 -0.004 0.000 0.290 1070 T C -0.584 174.288 174.700 0.287 0.000 1.052 1070 T CA -0.956 61.269 62.100 0.208 0.000 1.017 1070 T CB 2.314 71.277 68.868 0.159 0.000 1.137 1070 T HN 0.623 nan 8.240 nan 0.000 0.511 1071 A N 1.038 124.014 122.820 0.260 0.000 2.398 1071 A HA 0.658 4.976 4.320 -0.004 0.000 0.301 1071 A C -1.359 176.414 177.584 0.315 0.000 1.041 1071 A CA -0.708 51.512 52.037 0.305 0.000 0.711 1071 A CB 1.587 20.735 19.000 0.247 0.000 1.240 1071 A HN 0.838 nan 8.150 nan 0.000 0.420 1072 D N 2.078 122.667 120.400 0.315 0.000 2.453 1072 D HA 0.320 4.957 4.640 -0.004 0.000 0.238 1072 D C 0.568 176.919 176.300 0.085 0.000 1.088 1072 D CA -0.318 53.805 54.000 0.204 0.000 0.854 1072 D CB 1.173 42.114 40.800 0.235 0.000 1.076 1072 D HN 0.458 nan 8.370 nan 0.000 0.533 1073 K N 0.930 121.433 120.400 0.172 0.000 2.362 1073 K HA -0.030 4.288 4.320 -0.004 0.000 0.200 1073 K C 1.704 178.275 176.600 -0.048 0.000 1.046 1073 K CA 0.672 57.036 56.287 0.129 0.000 0.952 1073 K CB 0.279 32.927 32.500 0.246 0.000 0.753 1073 K HN 0.207 nan 8.250 nan 0.000 0.466 1074 S N 0.173 115.854 115.700 -0.032 0.000 2.406 1074 S HA -0.090 4.377 4.470 -0.004 0.000 0.228 1074 S C 1.888 176.426 174.600 -0.103 0.000 1.020 1074 S CA 1.622 59.795 58.200 -0.045 0.000 0.965 1074 S CB -0.053 63.139 63.200 -0.013 0.000 0.798 1074 S HN 0.547 nan 8.310 nan 0.000 0.488 1075 T N -2.030 112.432 114.554 -0.153 0.000 3.044 1075 T HA 0.314 4.661 4.350 -0.004 0.000 0.260 1075 T C 0.549 175.023 174.700 -0.378 0.000 1.019 1075 T CA 0.491 62.478 62.100 -0.188 0.000 0.921 1075 T CB 0.092 68.903 68.868 -0.096 0.000 1.053 1075 T HN 0.100 nan 8.240 nan 0.000 0.533 1076 S N 1.022 116.314 115.700 -0.680 0.000 3.628 1076 S HA -0.141 4.327 4.470 -0.004 0.000 0.373 1076 S C -0.098 173.867 174.600 -1.058 0.000 0.968 1076 S CA 0.869 58.206 58.200 -1.438 0.000 1.215 1076 S CB -1.843 60.865 63.200 -0.820 0.000 0.912 1076 S HN 0.840 nan 8.310 nan 0.000 0.495 1077 T N 1.795 115.909 114.554 -0.732 0.000 2.876 1077 T HA 0.623 4.970 4.350 -0.004 0.000 0.289 1077 T C -0.215 174.264 174.700 -0.369 0.000 1.014 1077 T CA -0.558 61.251 62.100 -0.484 0.000 0.986 1077 T CB 1.894 70.491 68.868 -0.453 0.000 1.021 1077 T HN 0.195 nan 8.240 nan 0.000 0.458 1078 V N 2.897 122.565 119.914 -0.410 0.000 2.630 1078 V HA 0.600 4.717 4.120 -0.004 0.000 0.305 1078 V C -1.229 174.725 176.094 -0.234 0.000 1.046 1078 V CA -0.740 61.444 62.300 -0.193 0.000 0.934 1078 V CB 1.232 32.922 31.823 -0.220 0.000 1.003 1078 V HN 0.815 nan 8.190 nan 0.000 0.451 1079 Y N 3.028 123.465 120.300 0.229 0.000 2.536 1079 Y HA 0.685 5.232 4.550 -0.005 0.000 0.347 1079 Y C -0.343 175.453 175.900 -0.173 0.000 1.000 1079 Y CA -0.967 57.181 58.100 0.079 0.000 1.051 1079 Y CB 1.970 40.426 38.460 -0.007 0.000 1.259 1079 Y HN 0.359 nan 8.280 nan 0.000 0.468 1080 L N 3.046 124.024 121.223 -0.409 0.000 2.406 1080 L HA 0.563 4.900 4.340 -0.004 0.000 0.272 1080 L C -1.312 175.275 176.870 -0.471 0.000 0.980 1080 L CA -0.316 54.027 54.840 -0.827 0.000 0.831 1080 L CB 1.799 42.619 42.059 -2.066 0.000 1.253 1080 L HN 0.921 nan 8.230 nan 0.000 0.406 1081 E N 4.771 124.781 120.200 -0.317 0.000 2.277 1081 E HA 0.812 5.160 4.350 -0.004 0.000 0.266 1081 E C -1.821 174.641 176.600 -0.230 0.000 0.901 1081 E CA -0.659 55.597 56.400 -0.239 0.000 0.782 1081 E CB 2.463 32.064 29.700 -0.166 0.000 1.228 1081 E HN 0.680 nan 8.360 nan 0.000 0.424 1082 L N 2.138 123.350 121.223 -0.018 0.000 2.591 1082 L HA 0.520 4.857 4.340 -0.004 0.000 0.257 1082 L C -0.890 175.989 176.870 0.015 0.000 0.935 1082 L CA -0.735 54.105 54.840 -0.001 0.000 0.873 1082 L CB 2.275 44.330 42.059 -0.006 0.000 1.397 1082 L HN 0.521 nan 8.230 nan 0.000 0.414 1083 R N 0.074 120.594 120.500 0.033 0.000 2.854 1083 R HA 0.516 4.854 4.340 -0.004 0.000 0.271 1083 R C 0.566 176.898 176.300 0.053 0.000 0.996 1083 R CA -0.751 55.371 56.100 0.036 0.000 0.961 1083 R CB 1.954 32.277 30.300 0.038 0.000 1.182 1083 R HN 0.585 nan 8.270 nan 0.000 0.479 1084 S N 1.156 116.883 115.700 0.045 0.000 2.387 1084 S HA -0.190 4.277 4.470 -0.004 0.000 0.230 1084 S C 1.240 175.885 174.600 0.076 0.000 1.035 1084 S CA 1.966 60.200 58.200 0.058 0.000 1.014 1084 S CB -0.240 62.979 63.200 0.032 0.000 0.836 1084 S HN 0.814 nan 8.310 nan 0.000 0.466 1085 D N 0.819 121.259 120.400 0.067 0.000 2.378 1085 D HA -0.081 4.557 4.640 -0.004 0.000 0.227 1085 D C 0.533 176.891 176.300 0.096 0.000 1.012 1085 D CA 0.482 54.526 54.000 0.075 0.000 0.905 1085 D CB -0.320 40.518 40.800 0.062 0.000 0.895 1085 D HN 0.230 nan 8.370 nan 0.000 0.532 1086 D N 0.414 120.883 120.400 0.114 0.000 2.340 1086 D HA -0.020 4.618 4.640 -0.004 0.000 0.220 1086 D C 0.052 176.485 176.300 0.222 0.000 1.039 1086 D CA 0.301 54.403 54.000 0.169 0.000 0.866 1086 D CB 0.082 40.975 40.800 0.155 0.000 0.913 1086 D HN 0.109 nan 8.370 nan 0.000 0.523 1087 T N 1.601 116.257 114.554 0.169 0.000 2.831 1087 T HA 0.364 4.712 4.350 -0.004 0.000 0.291 1087 T C 0.267 175.065 174.700 0.162 0.000 0.981 1087 T CA 0.148 62.358 62.100 0.183 0.000 1.174 1087 T CB 0.688 69.658 68.868 0.169 0.000 0.929 1087 T HN 0.151 nan 8.240 nan 0.000 0.532 1088 A N 3.253 126.194 122.820 0.202 0.000 2.483 1088 A HA 0.619 4.937 4.320 -0.004 0.000 0.294 1088 A C -1.281 176.331 177.584 0.047 0.000 1.077 1088 A CA -0.802 51.261 52.037 0.042 0.000 0.633 1088 A CB 0.857 19.751 19.000 -0.178 0.000 1.318 1088 A HN 0.541 nan 8.150 nan 0.000 0.455 1089 V N 1.059 120.890 119.914 -0.140 0.000 2.370 1089 V HA 0.431 4.548 4.120 -0.004 0.000 0.279 1089 V C -1.166 174.704 176.094 -0.373 0.000 1.029 1089 V CA -0.053 62.123 62.300 -0.206 0.000 0.870 1089 V CB 0.503 32.102 31.823 -0.373 0.000 0.984 1089 V HN 0.644 nan 8.190 nan 0.000 0.451 1090 Y N 4.578 124.780 120.300 -0.164 0.000 2.328 1090 Y HA 0.594 5.142 4.550 -0.003 0.000 0.337 1090 Y C -0.189 175.737 175.900 0.043 0.000 1.008 1090 Y CA -0.405 57.723 58.100 0.046 0.000 1.129 1090 Y CB 1.276 39.849 38.460 0.188 0.000 1.185 1090 Y HN 0.494 nan 8.280 nan 0.000 0.476 1091 F N 2.235 122.414 119.950 0.382 0.000 2.450 1091 F HA 0.511 5.036 4.527 -0.004 0.000 0.332 1091 F C 0.104 175.881 175.800 -0.037 0.000 1.093 1091 F CA -1.206 56.952 58.000 0.263 0.000 1.003 1091 F CB 1.162 40.425 39.000 0.439 0.000 1.151 1091 F HN 0.435 nan 8.300 nan 0.000 0.474 1092 c N 2.863 121.365 118.600 -0.163 0.000 2.391 1092 c HA 0.981 5.548 4.570 -0.004 0.000 0.339 1092 c C -0.441 173.349 174.090 -0.500 0.000 1.205 1092 c CA -0.128 55.666 56.329 -0.893 0.000 1.937 1092 c CB -0.083 41.746 42.510 -1.135 0.000 2.341 1092 c HN 1.040 nan 8.230 nan 0.000 0.516 1093 A N 3.204 125.671 122.820 -0.587 0.000 2.612 1093 A HA 0.963 5.280 4.320 -0.004 0.000 0.293 1093 A C -0.507 176.874 177.584 -0.337 0.000 1.075 1093 A CA 0.150 51.808 52.037 -0.631 0.000 0.680 1093 A CB 1.158 19.277 19.000 -1.469 0.000 1.279 1093 A HN 2.059 nan 8.150 nan 0.000 0.411 1094 G N -1.279 107.361 108.800 -0.267 0.000 2.660 1094 G HA2 0.749 4.706 3.960 -0.004 0.000 0.290 1094 G HA3 0.749 4.706 3.960 -0.004 0.000 0.290 1094 G C -1.862 172.971 174.900 -0.110 0.000 1.432 1094 G CA -0.027 44.890 45.100 -0.304 0.000 0.807 1094 G HN 1.903 nan 8.290 nan 0.000 0.485 1095 V N -0.373 119.459 119.914 -0.137 0.000 3.012 1095 V HA 0.620 4.738 4.120 -0.004 0.000 0.307 1095 V C -1.544 174.352 176.094 -0.331 0.000 1.166 1095 V CA -1.021 61.247 62.300 -0.054 0.000 0.974 1095 V CB 1.951 33.710 31.823 -0.106 0.000 1.040 1095 V HN 0.956 nan 8.190 nan 0.000 0.428 1096 Y N 3.743 123.670 120.300 -0.621 0.000 2.526 1096 Y HA 0.326 4.873 4.550 -0.004 0.000 0.330 1096 Y C 1.172 176.765 175.900 -0.511 0.000 1.156 1096 Y CA 0.418 57.908 58.100 -1.016 0.000 1.419 1096 Y CB 1.141 39.214 38.460 -0.647 0.000 1.250 1096 Y HN 0.740 nan 8.280 nan 0.000 0.540 1097 E N 3.721 123.307 120.200 -1.024 0.000 2.511 1097 E HA 0.284 4.632 4.350 -0.004 0.000 0.209 1097 E C 0.868 177.023 176.600 -0.743 0.000 0.986 1097 E CA 0.637 56.638 56.400 -0.664 0.000 0.974 1097 E CB 0.520 29.959 29.700 -0.434 0.000 1.030 1097 E HN 0.949 nan 8.360 nan 0.000 0.490 1098 G N 1.754 109.717 108.800 -1.395 0.000 2.409 1098 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.421 1098 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.421 1098 G C -0.424 174.203 174.900 -0.455 0.000 1.259 1098 G CA -0.595 44.032 45.100 -0.788 0.000 1.011 1098 G HN 0.079 nan 8.290 nan 0.000 0.497 1099 E N 0.315 120.424 120.200 -0.152 0.000 2.322 1099 E HA 0.140 4.487 4.350 -0.004 0.000 0.195 1099 E C 0.260 176.819 176.600 -0.068 0.000 1.198 1099 E CA 0.177 56.548 56.400 -0.049 0.000 1.132 1099 E CB -0.282 29.422 29.700 0.006 0.000 1.213 1099 E HN 0.335 nan 8.360 nan 0.000 0.450 1100 L N 1.364 122.611 121.223 0.041 0.000 2.272 1100 L HA 0.224 4.561 4.340 -0.004 0.000 0.284 1100 L C 1.170 178.076 176.870 0.060 0.000 1.045 1100 L CA -0.490 54.323 54.840 -0.045 0.000 0.842 1100 L CB 0.935 42.868 42.059 -0.209 0.000 1.224 1100 L HN -0.103 nan 8.230 nan 0.000 0.430 1101 K N 1.515 121.871 120.400 -0.072 0.000 2.098 1101 K HA 0.086 4.404 4.320 -0.004 0.000 0.203 1101 K C 0.540 176.980 176.600 -0.266 0.000 1.051 1101 K CA 1.154 57.335 56.287 -0.177 0.000 0.957 1101 K CB 0.352 32.643 32.500 -0.348 0.000 0.738 1101 K HN 0.428 nan 8.250 nan 0.000 0.447 1102 H N -1.242 117.872 119.070 0.073 0.000 2.469 1102 H HA 0.238 4.792 4.556 -0.004 0.000 0.342 1102 H C -0.957 174.343 175.328 -0.045 0.000 1.115 1102 H CA -0.606 55.504 56.048 0.103 0.000 1.204 1102 H CB 0.712 30.518 29.762 0.073 0.000 1.492 1102 H HN 0.055 nan 8.280 nan 0.000 0.499 1103 W N 0.594 121.941 121.300 0.078 0.000 2.915 1103 W HA 0.476 5.134 4.660 -0.005 0.000 0.337 1103 W C 0.635 177.176 176.519 0.036 0.000 1.102 1103 W CA -0.715 56.633 57.345 0.005 0.000 1.224 1103 W CB 1.436 30.829 29.460 -0.112 0.000 1.416 1103 W HN 0.716 nan 8.180 nan 0.000 0.503 1104 G N 1.199 110.158 108.800 0.265 0.000 2.588 1104 G HA2 0.234 4.192 3.960 -0.004 0.000 0.278 1104 G HA3 0.234 4.192 3.960 -0.004 0.000 0.278 1104 G C 0.578 175.676 174.900 0.330 0.000 1.307 1104 G CA -0.334 44.899 45.100 0.222 0.000 1.016 1104 G HN 0.515 nan 8.290 nan 0.000 0.503 1105 Q N -0.389 119.574 119.800 0.271 0.000 2.403 1105 Q HA 0.264 4.601 4.340 -0.004 0.000 0.203 1105 Q C 0.810 177.048 176.000 0.397 0.000 0.932 1105 Q CA 0.805 56.780 55.803 0.288 0.000 0.945 1105 Q CB -0.220 28.619 28.738 0.168 0.000 1.045 1105 Q HN 1.760 nan 8.270 nan 0.000 0.511 1106 G N 0.556 109.605 108.800 0.415 0.000 2.721 1106 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.686 1106 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.686 1106 G C -0.867 174.054 174.900 0.034 0.000 1.236 1106 G CA -0.222 44.925 45.100 0.078 0.000 0.786 1106 G HN 0.229 nan 8.290 nan 0.000 0.616 1107 T N 1.969 116.532 114.554 0.015 0.000 2.881 1107 T HA 0.512 4.860 4.350 -0.004 0.000 0.291 1107 T C 0.020 174.765 174.700 0.074 0.000 0.990 1107 T CA -0.482 61.664 62.100 0.077 0.000 0.976 1107 T CB 1.682 70.639 68.868 0.148 0.000 0.970 1107 T HN 1.119 nan 8.240 nan 0.000 0.438 1108 L N 4.999 126.246 121.223 0.040 0.000 2.367 1108 L HA 0.602 4.939 4.340 -0.004 0.000 0.275 1108 L C -0.857 176.060 176.870 0.078 0.000 1.129 1108 L CA 0.089 54.961 54.840 0.052 0.000 0.839 1108 L CB 0.537 42.602 42.059 0.010 0.000 1.133 1108 L HN 0.460 nan 8.230 nan 0.000 0.453 1109 V N 4.383 124.382 119.914 0.142 0.000 2.409 1109 V HA 0.395 4.513 4.120 -0.004 0.000 0.290 1109 V C -0.101 176.071 176.094 0.131 0.000 1.017 1109 V CA -0.538 61.823 62.300 0.101 0.000 0.841 1109 V CB 1.475 33.312 31.823 0.024 0.000 1.003 1109 V HN 0.851 nan 8.190 nan 0.000 0.426 1110 T N 4.577 119.193 114.554 0.103 0.000 2.767 1110 T HA 0.563 4.910 4.350 -0.004 0.000 0.284 1110 T C -0.196 174.619 174.700 0.192 0.000 0.973 1110 T CA -0.343 61.852 62.100 0.159 0.000 0.996 1110 T CB 1.537 70.478 68.868 0.121 0.000 0.927 1110 T HN 0.331 nan 8.240 nan 0.000 0.456 1111 V N 3.249 123.281 119.914 0.196 0.000 2.378 1111 V HA 0.784 4.901 4.120 -0.004 0.000 0.288 1111 V C -0.018 176.173 176.094 0.162 0.000 1.016 1111 V CA -0.448 61.944 62.300 0.153 0.000 0.840 1111 V CB 1.393 33.276 31.823 0.100 0.000 0.994 1111 V HN 0.944 nan 8.190 nan 0.000 0.431 1112 S N 2.516 118.296 115.700 0.134 0.000 2.552 1112 S HA 0.332 4.799 4.470 -0.004 0.000 0.272 1112 S C 0.795 175.338 174.600 -0.095 0.000 1.150 1112 S CA 0.155 58.354 58.200 -0.002 0.000 0.849 1112 S CB 2.062 65.214 63.200 -0.080 0.000 1.113 1112 S HN 0.975 nan 8.310 nan 0.000 0.458 1113 S N 2.106 117.717 115.700 -0.147 0.000 2.522 1113 S HA 0.357 4.824 4.470 -0.004 0.000 0.227 1113 S C 0.979 175.448 174.600 -0.218 0.000 0.986 1113 S CA 0.368 58.487 58.200 -0.135 0.000 0.929 1113 S CB -0.464 62.673 63.200 -0.106 0.000 0.769 1113 S HN 1.210 nan 8.310 nan 0.000 0.529 1114 A N 2.193 124.753 122.820 -0.433 0.000 2.406 1114 A HA 0.558 4.876 4.320 -0.004 0.000 0.243 1114 A C 0.595 177.907 177.584 -0.453 0.000 1.082 1114 A CA -0.059 51.621 52.037 -0.596 0.000 0.786 1114 A CB 0.114 18.429 19.000 -1.141 0.000 1.029 1114 A HN 0.726 nan 8.150 nan 0.000 0.495 1115 S N 0.293 115.869 115.700 -0.206 0.000 2.537 1115 S HA 0.558 5.025 4.470 -0.004 0.000 0.301 1115 S C -0.034 174.711 174.600 0.242 0.000 1.092 1115 S CA -0.523 57.700 58.200 0.039 0.000 1.048 1115 S CB 0.994 64.213 63.200 0.031 0.000 1.053 1115 S HN 0.731 nan 8.310 nan 0.000 0.501 1116 T N 2.816 117.588 114.554 0.363 0.000 2.819 1116 T HA 0.089 4.437 4.350 -0.004 0.000 0.282 1116 T C -0.046 174.841 174.700 0.312 0.000 1.013 1116 T CA 0.672 63.011 62.100 0.398 0.000 1.159 1116 T CB -0.383 68.615 68.868 0.216 0.000 1.007 1116 T HN 0.696 nan 8.240 nan 0.000 0.514 1117 K N 2.043 122.683 120.400 0.400 0.000 2.513 1117 K HA 0.552 4.869 4.320 -0.004 0.000 0.251 1117 K C 0.116 176.917 176.600 0.336 0.000 0.939 1117 K CA -0.767 55.700 56.287 0.299 0.000 0.793 1117 K CB 1.595 34.230 32.500 0.226 0.000 1.241 1117 K HN 0.681 nan 8.250 nan 0.000 0.431 1118 G N 3.553 112.502 108.800 0.250 0.000 2.503 1118 G HA2 0.352 4.309 3.960 -0.004 0.000 0.257 1118 G HA3 0.352 4.309 3.960 -0.004 0.000 0.257 1118 G C -2.399 172.546 174.900 0.076 0.000 1.214 1118 G CA -1.056 44.166 45.100 0.204 0.000 0.839 1118 G HN 0.472 nan 8.290 nan 0.000 0.559 1119 P HA 0.257 nan 4.420 nan 0.000 0.279 1119 P C -0.504 176.740 177.300 -0.092 0.000 1.252 1119 P CA -0.397 62.691 63.100 -0.019 0.000 0.811 1119 P CB 1.539 33.172 31.700 -0.112 0.000 1.035 1120 S N 0.444 116.058 115.700 -0.145 0.000 2.462 1120 S HA 0.351 4.818 4.470 -0.004 0.000 0.294 1120 S C -0.055 174.165 174.600 -0.633 0.000 1.144 1120 S CA -0.593 57.376 58.200 -0.386 0.000 1.088 1120 S CB 0.698 63.675 63.200 -0.371 0.000 1.009 1120 S HN 0.196 nan 8.310 nan 0.000 0.484 1121 V N 4.951 124.474 119.914 -0.653 0.000 2.347 1121 V HA 0.487 4.605 4.120 -0.004 0.000 0.280 1121 V C -1.057 174.703 176.094 -0.557 0.000 1.021 1121 V CA -0.496 61.508 62.300 -0.494 0.000 0.847 1121 V CB 0.218 31.886 31.823 -0.259 0.000 0.990 1121 V HN 0.705 nan 8.190 nan 0.000 0.444 1122 F N 6.415 126.386 119.950 0.036 0.000 2.480 1122 F HA 0.610 5.135 4.527 -0.004 0.000 0.329 1122 F C -2.055 173.783 175.800 0.063 0.000 1.091 1122 F CA -3.089 54.938 58.000 0.045 0.000 0.972 1122 F CB 1.798 40.825 39.000 0.046 0.000 1.150 1122 F HN 0.281 nan 8.300 nan 0.000 0.467 1123 P HA 0.133 nan 4.420 nan 0.000 0.280 1123 P C -0.697 176.715 177.300 0.186 0.000 1.244 1123 P CA -0.264 62.955 63.100 0.199 0.000 0.784 1123 P CB 1.587 33.386 31.700 0.165 0.000 0.913 1124 L N 3.154 124.489 121.223 0.186 0.000 2.589 1124 L HA 0.371 4.709 4.340 -0.004 0.000 0.244 1124 L C 0.783 177.722 176.870 0.116 0.000 1.159 1124 L CA -0.892 54.034 54.840 0.143 0.000 1.074 1124 L CB -0.647 41.505 42.059 0.155 0.000 1.391 1124 L HN 0.412 nan 8.230 nan 0.000 0.423 1125 A N 3.523 126.403 122.820 0.099 0.000 2.498 1125 A HA 0.494 4.812 4.320 -0.004 0.000 0.239 1125 A C -1.993 175.620 177.584 0.048 0.000 1.068 1125 A CA -0.638 51.447 52.037 0.079 0.000 0.766 1125 A CB -0.581 18.464 19.000 0.074 0.000 1.003 1125 A HN 0.458 nan 8.150 nan 0.000 0.497 1126 P HA 0.158 nan 4.420 nan 0.000 0.268 1126 P C 0.467 177.776 177.300 0.015 0.000 1.205 1126 P CA 0.108 63.214 63.100 0.010 0.000 0.771 1126 P CB 1.256 32.954 31.700 -0.003 0.000 0.858 1127 S N 1.148 116.853 115.700 0.008 0.000 3.200 1127 S HA 0.111 4.579 4.470 -0.004 0.000 0.173 1127 S C 1.587 176.191 174.600 0.005 0.000 0.768 1127 S CA 0.769 58.975 58.200 0.009 0.000 1.018 1127 S CB -0.606 62.599 63.200 0.008 0.000 0.769 1127 S HN 0.448 nan 8.310 nan 0.000 0.736 1128 S N 0.355 116.056 115.700 0.002 0.000 2.452 1128 S HA 0.411 4.878 4.470 -0.004 0.000 0.225 1128 S C 0.155 174.753 174.600 -0.003 0.000 1.057 1128 S CA 0.161 58.362 58.200 0.001 0.000 0.949 1128 S CB -0.476 62.725 63.200 0.001 0.000 0.836 1128 S HN 0.564 nan 8.310 nan 0.000 0.518 1129 K N 0.504 120.901 120.400 -0.005 0.000 1.009 1129 K HA -0.084 4.234 4.320 -0.004 0.000 0.792 1129 K C -0.163 176.431 176.600 -0.009 0.000 2.000 1129 K CA 0.864 57.145 56.287 -0.010 0.000 1.316 1129 K CB -1.518 30.971 32.500 -0.018 0.000 2.454 1129 K HN 0.470 nan 8.250 nan 0.000 0.347 1130 S N 0.268 115.961 115.700 -0.012 0.000 2.610 1130 S HA 0.634 5.102 4.470 -0.004 0.000 0.273 1130 S C -0.540 174.055 174.600 -0.009 0.000 1.274 1130 S CA 0.786 58.980 58.200 -0.009 0.000 1.023 1130 S CB 0.288 63.482 63.200 -0.009 0.000 0.962 1130 S HN 0.760 nan 8.310 nan 0.000 0.523 1131 T N 2.722 117.272 114.554 -0.006 0.000 0.541 1131 T HA -0.188 4.159 4.350 -0.004 0.000 0.774 1131 T C 0.233 174.930 174.700 -0.004 0.000 0.992 1131 T CA 0.403 62.500 62.100 -0.005 0.000 4.077 1131 T CB -1.436 67.428 68.868 -0.006 0.000 2.303 1131 T HN 0.820 nan 8.240 nan 0.000 0.398 1132 S N 1.949 117.648 115.700 -0.003 0.000 3.902 1132 S HA 0.356 4.823 4.470 -0.004 0.000 0.176 1132 S C 1.593 176.192 174.600 -0.001 0.000 1.153 1132 S CA 0.759 58.958 58.200 -0.001 0.000 0.954 1132 S CB -1.069 62.131 63.200 -0.000 0.000 1.530 1132 S HN 1.814 nan 8.310 nan 0.000 0.445 1133 G N 1.168 109.966 108.800 -0.002 0.000 2.296 1133 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.282 1133 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.282 1133 G C 0.812 175.710 174.900 -0.003 0.000 1.014 1133 G CA 0.300 45.398 45.100 -0.002 0.000 0.812 1133 G HN 0.735 nan 8.290 nan 0.000 0.508 1134 G N -1.445 107.351 108.800 -0.006 0.000 2.437 1134 G HA2 0.312 4.270 3.960 -0.004 0.000 0.212 1134 G HA3 0.312 4.270 3.960 -0.004 0.000 0.212 1134 G C 0.720 175.611 174.900 -0.016 0.000 1.174 1134 G CA 1.289 46.384 45.100 -0.008 0.000 0.811 1134 G HN 0.604 nan 8.290 nan 0.000 0.537 1135 T N 0.770 115.310 114.554 -0.022 0.000 2.867 1135 T HA 0.651 4.998 4.350 -0.004 0.000 0.282 1135 T C -0.575 174.097 174.700 -0.046 0.000 1.000 1135 T CA 0.026 62.103 62.100 -0.038 0.000 1.042 1135 T CB 1.685 70.532 68.868 -0.035 0.000 0.973 1135 T HN 0.384 nan 8.240 nan 0.000 0.465 1136 A N 1.982 124.757 122.820 -0.075 0.000 2.359 1136 A HA 0.806 5.124 4.320 -0.004 0.000 0.303 1136 A C -0.363 177.145 177.584 -0.127 0.000 1.066 1136 A CA -0.836 51.150 52.037 -0.085 0.000 0.730 1136 A CB 1.089 20.039 19.000 -0.083 0.000 1.211 1136 A HN 0.983 nan 8.150 nan 0.000 0.439 1137 A N 2.324 125.088 122.820 -0.094 0.000 2.260 1137 A HA 0.688 5.005 4.320 -0.004 0.000 0.308 1137 A C -0.790 176.727 177.584 -0.112 0.000 1.254 1137 A CA -0.148 51.825 52.037 -0.106 0.000 0.874 1137 A CB -0.068 18.906 19.000 -0.043 0.000 1.153 1137 A HN 0.741 nan 8.150 nan 0.000 0.527 1138 L N 1.940 123.045 121.223 -0.196 0.000 2.354 1138 L HA 0.897 5.234 4.340 -0.004 0.000 0.269 1138 L C 0.690 177.491 176.870 -0.115 0.000 1.005 1138 L CA 0.146 54.893 54.840 -0.155 0.000 0.819 1138 L CB 2.068 43.969 42.059 -0.264 0.000 1.311 1138 L HN 0.901 nan 8.230 nan 0.000 0.423 1139 G N -0.421 108.454 108.800 0.125 0.000 2.687 1139 G HA2 0.612 4.570 3.960 -0.004 0.000 0.291 1139 G HA3 0.612 4.570 3.960 -0.004 0.000 0.291 1139 G C -2.069 173.113 174.900 0.470 0.000 1.420 1139 G CA -0.419 44.878 45.100 0.327 0.000 0.796 1139 G HN 0.584 nan 8.290 nan 0.000 0.485 1140 c N -0.025 118.839 118.600 0.439 0.000 2.516 1140 c HA 0.560 5.127 4.570 -0.004 0.000 0.338 1140 c C -0.473 173.736 174.090 0.198 0.000 1.132 1140 c CA -0.628 55.850 56.329 0.248 0.000 1.310 1140 c CB 0.469 43.019 42.510 0.066 0.000 1.898 1140 c HN 0.759 nan 8.230 nan 0.000 0.452 1141 L N 5.342 126.679 121.223 0.190 0.000 2.281 1141 L HA 0.602 4.939 4.340 -0.004 0.000 0.285 1141 L C -0.388 176.556 176.870 0.124 0.000 1.074 1141 L CA 0.431 55.389 54.840 0.197 0.000 0.817 1141 L CB 0.955 43.179 42.059 0.275 0.000 1.168 1141 L HN 0.503 nan 8.230 nan 0.000 0.434 1142 V N 6.522 126.506 119.914 0.117 0.000 2.257 1142 V HA 0.386 4.503 4.120 -0.004 0.000 0.269 1142 V C -0.011 176.192 176.094 0.182 0.000 1.040 1142 V CA -0.649 61.688 62.300 0.062 0.000 0.813 1142 V CB 0.357 32.189 31.823 0.015 0.000 1.065 1142 V HN 0.853 nan 8.190 nan 0.000 0.457 1143 K N 1.525 122.019 120.400 0.156 0.000 2.295 1143 K HA 0.699 5.017 4.320 -0.004 0.000 0.239 1143 K C -0.746 175.964 176.600 0.183 0.000 0.991 1143 K CA -0.816 55.594 56.287 0.206 0.000 0.845 1143 K CB 1.683 34.305 32.500 0.203 0.000 1.197 1143 K HN 0.215 nan 8.250 nan 0.000 0.441 1144 D N 0.476 120.954 120.400 0.131 0.000 2.718 1144 D HA -0.180 4.458 4.640 -0.004 0.000 0.242 1144 D C -1.190 175.191 176.300 0.136 0.000 1.123 1144 D CA 1.293 55.345 54.000 0.086 0.000 0.690 1144 D CB -1.576 39.281 40.800 0.094 0.000 1.059 1144 D HN 0.613 nan 8.370 nan 0.000 0.429 1145 Y N -1.432 118.911 120.300 0.072 0.000 2.562 1145 Y HA 0.796 5.343 4.550 -0.005 0.000 0.343 1145 Y C -1.114 174.945 175.900 0.266 0.000 1.025 1145 Y CA -1.804 56.311 58.100 0.025 0.000 1.082 1145 Y CB 1.633 39.923 38.460 -0.284 0.000 1.264 1145 Y HN -0.050 nan 8.280 nan 0.000 0.478 1146 F N 4.306 124.429 119.950 0.288 0.000 2.622 1146 F HA 0.691 5.215 4.527 -0.005 0.000 0.318 1146 F C -3.128 172.949 175.800 0.460 0.000 1.135 1146 F CA -2.015 56.196 58.000 0.351 0.000 1.015 1146 F CB 2.496 41.610 39.000 0.191 0.000 1.275 1146 F HN 0.477 nan 8.300 nan 0.000 0.457 1147 P HA 0.302 nan 4.420 nan 0.000 0.317 1147 P C -1.239 176.019 177.300 -0.070 0.000 1.301 1147 P CA -0.346 62.303 63.100 -0.752 0.000 0.799 1147 P CB 1.400 32.413 31.700 -1.145 0.000 1.344 1148 E N 0.606 120.614 120.200 -0.321 0.000 2.392 1148 E HA 0.286 4.634 4.350 -0.004 0.000 0.259 1148 E C -1.908 174.642 176.600 -0.083 0.000 1.108 1148 E CA -1.473 54.793 56.400 -0.223 0.000 0.916 1148 E CB -0.324 29.095 29.700 -0.469 0.000 0.989 1148 E HN 0.290 nan 8.360 nan 0.000 0.432 1149 P HA 0.363 nan 4.420 nan 0.000 0.288 1149 P C -1.479 175.831 177.300 0.017 0.000 1.297 1149 P CA -0.681 62.413 63.100 -0.009 0.000 0.864 1149 P CB 1.577 33.257 31.700 -0.033 0.000 1.237 1150 V N -0.434 119.426 119.914 -0.090 0.000 2.760 1150 V HA 0.465 4.583 4.120 -0.004 0.000 0.309 1150 V C -0.764 175.249 176.094 -0.134 0.000 1.077 1150 V CA -0.270 61.906 62.300 -0.206 0.000 0.910 1150 V CB 2.200 33.605 31.823 -0.697 0.000 1.008 1150 V HN 0.624 nan 8.190 nan 0.000 0.424 1151 T N 5.414 119.902 114.554 -0.110 0.000 2.859 1151 T HA 0.742 5.089 4.350 -0.004 0.000 0.281 1151 T C -0.801 173.838 174.700 -0.102 0.000 1.005 1151 T CA -0.316 61.736 62.100 -0.080 0.000 1.025 1151 T CB 1.526 70.359 68.868 -0.059 0.000 0.977 1151 T HN 0.583 nan 8.240 nan 0.000 0.458 1152 V N 2.659 122.525 119.914 -0.079 0.000 2.789 1152 V HA 0.864 4.981 4.120 -0.004 0.000 0.311 1152 V C -0.307 175.738 176.094 -0.083 0.000 1.073 1152 V CA -0.849 61.381 62.300 -0.116 0.000 0.921 1152 V CB 2.081 33.850 31.823 -0.092 0.000 1.009 1152 V HN 1.087 nan 8.190 nan 0.000 0.426 1153 S N 1.652 117.251 115.700 -0.169 0.000 2.625 1153 S HA 0.815 5.283 4.470 -0.004 0.000 0.271 1153 S C -2.114 172.342 174.600 -0.239 0.000 1.161 1153 S CA -0.855 57.307 58.200 -0.064 0.000 0.820 1153 S CB 1.793 64.977 63.200 -0.027 0.000 1.137 1153 S HN 0.540 nan 8.310 nan 0.000 0.470 1154 W N 0.896 122.201 121.300 0.008 0.000 2.702 1154 W HA 0.600 5.259 4.660 -0.003 0.000 0.331 1154 W C -0.091 176.449 176.519 0.035 0.000 1.049 1154 W CA -0.208 57.156 57.345 0.033 0.000 1.230 1154 W CB 0.982 30.469 29.460 0.046 0.000 1.408 1154 W HN 0.845 nan 8.180 nan 0.000 0.492 1155 N N 1.859 120.688 118.700 0.215 0.000 2.727 1155 N HA -0.239 4.499 4.740 -0.004 0.000 0.249 1155 N C 0.176 175.725 175.510 0.065 0.000 1.048 1155 N CA 1.689 54.815 53.050 0.127 0.000 0.714 1155 N CB -1.576 37.001 38.487 0.150 0.000 0.959 1155 N HN 0.558 nan 8.380 nan 0.000 0.544 1156 S N -2.881 112.834 115.700 0.024 0.000 3.561 1156 S HA -0.162 4.305 4.470 -0.004 0.000 0.318 1156 S C 1.309 175.920 174.600 0.018 0.000 1.181 1156 S CA 1.791 59.992 58.200 0.002 0.000 0.916 1156 S CB -1.518 61.681 63.200 -0.002 0.000 0.966 1156 S HN 1.621 nan 8.310 nan 0.000 0.550 1157 G N -0.517 108.311 108.800 0.046 0.000 2.195 1157 G HA2 -0.128 3.830 3.960 -0.004 0.000 0.246 1157 G HA3 -0.128 3.830 3.960 -0.004 0.000 0.246 1157 G C 0.815 175.751 174.900 0.059 0.000 0.984 1157 G CA 0.879 46.011 45.100 0.052 0.000 0.633 1157 G HN 1.684 nan 8.290 nan 0.000 0.525 1158 A N -0.819 122.039 122.820 0.064 0.000 2.067 1158 A HA 0.567 4.884 4.320 -0.004 0.000 0.217 1158 A C 1.221 178.848 177.584 0.072 0.000 1.156 1158 A CA 1.622 53.692 52.037 0.055 0.000 0.683 1158 A CB 0.059 19.086 19.000 0.045 0.000 0.808 1158 A HN 1.324 nan 8.150 nan 0.000 0.455 1159 L N 1.183 122.476 121.223 0.116 0.000 2.283 1159 L HA 0.442 4.779 4.340 -0.004 0.000 0.281 1159 L C 0.919 177.847 176.870 0.096 0.000 1.033 1159 L CA 0.834 55.746 54.840 0.119 0.000 0.848 1159 L CB 1.004 43.183 42.059 0.200 0.000 1.226 1159 L HN 0.262 nan 8.230 nan 0.000 0.429 1160 T N -1.301 113.273 114.554 0.032 0.000 2.964 1160 T HA 0.215 4.563 4.350 -0.004 0.000 0.249 1160 T C 0.774 175.436 174.700 -0.063 0.000 1.000 1160 T CA 0.105 62.206 62.100 0.002 0.000 0.992 1160 T CB -0.117 68.754 68.868 0.005 0.000 1.087 1160 T HN 0.433 nan 8.240 nan 0.000 0.489 1161 S N 1.410 117.071 115.700 -0.065 0.000 2.533 1161 S HA 0.468 4.935 4.470 -0.004 0.000 0.282 1161 S C 1.534 176.034 174.600 -0.167 0.000 1.304 1161 S CA 0.390 58.532 58.200 -0.096 0.000 1.063 1161 S CB 0.218 63.381 63.200 -0.062 0.000 0.881 1161 S HN 1.064 nan 8.310 nan 0.000 0.493 1162 G N 1.440 110.110 108.800 -0.218 0.000 2.168 1162 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.263 1162 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.263 1162 G C 0.222 174.816 174.900 -0.511 0.000 0.977 1162 G CA 0.271 45.184 45.100 -0.312 0.000 0.659 1162 G HN 1.406 nan 8.290 nan 0.000 0.533 1163 V N -0.978 118.653 119.914 -0.472 0.000 2.607 1163 V HA 0.800 4.918 4.120 -0.004 0.000 0.289 1163 V C -0.059 175.693 176.094 -0.569 0.000 1.053 1163 V CA -1.039 60.988 62.300 -0.455 0.000 0.996 1163 V CB 1.295 32.983 31.823 -0.226 0.000 0.995 1163 V HN 0.319 nan 8.190 nan 0.000 0.476 1164 H N 2.881 121.867 119.070 -0.140 0.000 2.658 1164 H HA 0.499 5.052 4.556 -0.004 0.000 0.337 1164 H C -0.693 174.478 175.328 -0.261 0.000 1.009 1164 H CA -0.447 55.426 56.048 -0.291 0.000 1.231 1164 H CB 1.993 31.484 29.762 -0.451 0.000 1.508 1164 H HN 0.796 nan 8.280 nan 0.000 0.517 1165 T N 5.183 119.656 114.554 -0.134 0.000 2.842 1165 T HA 0.286 4.634 4.350 -0.004 0.000 0.308 1165 T C 0.202 174.844 174.700 -0.097 0.000 1.041 1165 T CA -0.540 61.561 62.100 0.001 0.000 0.964 1165 T CB -0.141 68.769 68.868 0.071 0.000 0.972 1165 T HN 0.178 nan 8.240 nan 0.000 0.460 1166 F N 3.473 123.500 119.950 0.129 0.000 2.450 1166 F HA 0.361 4.886 4.527 -0.004 0.000 0.339 1166 F C -1.621 174.236 175.800 0.094 0.000 1.146 1166 F CA -2.281 55.779 58.000 0.100 0.000 1.267 1166 F CB -0.170 38.883 39.000 0.089 0.000 1.178 1166 F HN 0.311 nan 8.300 nan 0.000 0.585 1167 P HA 0.128 nan 4.420 nan 0.000 0.265 1167 P C -0.829 176.594 177.300 0.205 0.000 1.193 1167 P CA -0.137 63.071 63.100 0.181 0.000 0.765 1167 P CB 0.438 32.229 31.700 0.151 0.000 0.823 1168 A N 3.147 126.077 122.820 0.184 0.000 2.425 1168 A HA 0.358 4.675 4.320 -0.004 0.000 0.242 1168 A C -0.075 177.634 177.584 0.209 0.000 1.077 1168 A CA -0.044 52.124 52.037 0.218 0.000 0.781 1168 A CB 0.127 19.267 19.000 0.233 0.000 1.020 1168 A HN 0.387 nan 8.150 nan 0.000 0.494 1169 V N 1.959 121.995 119.914 0.203 0.000 2.715 1169 V HA 0.382 4.499 4.120 -0.004 0.000 0.310 1169 V C -0.370 175.811 176.094 0.145 0.000 1.054 1169 V CA -0.661 61.733 62.300 0.157 0.000 0.928 1169 V CB 1.588 33.464 31.823 0.089 0.000 1.007 1169 V HN 0.827 nan 8.190 nan 0.000 0.437 1170 L N 4.408 125.673 121.223 0.070 0.000 2.265 1170 L HA 0.448 4.786 4.340 -0.004 0.000 0.288 1170 L C 0.183 176.978 176.870 -0.125 0.000 1.058 1170 L CA 0.517 55.265 54.840 -0.153 0.000 0.809 1170 L CB 0.841 42.803 42.059 -0.162 0.000 1.179 1170 L HN 0.729 nan 8.230 nan 0.000 0.429 1171 Q N 2.690 122.391 119.800 -0.165 0.000 2.317 1171 Q HA 0.251 4.588 4.340 -0.004 0.000 0.229 1171 Q C 1.047 176.983 176.000 -0.106 0.000 0.984 1171 Q CA -0.340 55.402 55.803 -0.102 0.000 0.911 1171 Q CB 0.920 29.609 28.738 -0.082 0.000 1.217 1171 Q HN 0.739 nan 8.270 nan 0.000 0.501 1172 S N 0.370 116.029 115.700 -0.070 0.000 2.500 1172 S HA -0.122 4.345 4.470 -0.004 0.000 0.239 1172 S C 1.578 176.133 174.600 -0.075 0.000 0.989 1172 S CA 1.212 59.375 58.200 -0.063 0.000 0.951 1172 S CB -0.150 63.025 63.200 -0.042 0.000 0.759 1172 S HN 0.698 nan 8.310 nan 0.000 0.523 1173 S N 0.071 115.719 115.700 -0.087 0.000 2.528 1173 S HA 0.365 4.832 4.470 -0.004 0.000 0.219 1173 S C 1.537 176.057 174.600 -0.134 0.000 0.985 1173 S CA 0.539 58.684 58.200 -0.091 0.000 0.914 1173 S CB 0.032 63.189 63.200 -0.071 0.000 0.776 1173 S HN 0.673 nan 8.310 nan 0.000 0.526 1174 G N 0.679 109.375 108.800 -0.174 0.000 2.175 1174 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.244 1174 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.244 1174 G C -0.159 174.559 174.900 -0.304 0.000 0.982 1174 G CA 0.195 45.152 45.100 -0.238 0.000 0.641 1174 G HN 0.516 nan 8.290 nan 0.000 0.527 1175 L N -0.196 120.871 121.223 -0.261 0.000 2.334 1175 L HA 0.706 5.043 4.340 -0.004 0.000 0.273 1175 L C 0.447 177.095 176.870 -0.370 0.000 1.013 1175 L CA -1.570 53.132 54.840 -0.231 0.000 0.816 1175 L CB 1.074 43.078 42.059 -0.091 0.000 1.278 1175 L HN 0.060 nan 8.230 nan 0.000 0.431 1176 Y N 0.361 120.461 120.300 -0.333 0.000 2.326 1176 Y HA 0.501 5.048 4.550 -0.005 0.000 0.324 1176 Y C 0.592 176.208 175.900 -0.475 0.000 1.291 1176 Y CA -0.012 57.771 58.100 -0.528 0.000 1.348 1176 Y CB 1.699 39.558 38.460 -1.001 0.000 1.294 1176 Y HN 0.500 nan 8.280 nan 0.000 0.525 1177 S N 1.560 117.258 115.700 -0.003 0.000 2.537 1177 S HA 0.811 5.279 4.470 -0.004 0.000 0.271 1177 S C -1.922 172.818 174.600 0.234 0.000 1.148 1177 S CA -0.617 57.675 58.200 0.152 0.000 0.868 1177 S CB 0.713 63.973 63.200 0.100 0.000 1.115 1177 S HN 0.674 nan 8.310 nan 0.000 0.461 1178 L N 0.287 121.672 121.223 0.270 0.000 2.892 1178 L HA 0.950 5.287 4.340 -0.004 0.000 0.269 1178 L C -1.018 175.987 176.870 0.225 0.000 1.058 1178 L CA -0.497 54.491 54.840 0.247 0.000 0.923 1178 L CB 1.204 43.434 42.059 0.284 0.000 1.518 1178 L HN 0.471 nan 8.230 nan 0.000 0.402 1179 S N -0.385 115.475 115.700 0.268 0.000 2.569 1179 S HA 0.854 5.321 4.470 -0.004 0.000 0.280 1179 S C -1.265 173.580 174.600 0.409 0.000 1.111 1179 S CA -0.563 57.810 58.200 0.288 0.000 0.887 1179 S CB 1.802 65.137 63.200 0.224 0.000 1.095 1179 S HN 0.891 nan 8.310 nan 0.000 0.476 1180 S N 1.374 117.307 115.700 0.389 0.000 2.557 1180 S HA 0.820 5.287 4.470 -0.004 0.000 0.291 1180 S C -0.896 174.006 174.600 0.504 0.000 1.116 1180 S CA -0.554 57.917 58.200 0.452 0.000 0.992 1180 S CB 0.769 64.246 63.200 0.463 0.000 1.028 1180 S HN 0.857 nan 8.310 nan 0.000 0.484 1181 V N 2.031 122.145 119.914 0.334 0.000 3.130 1181 V HA 1.026 5.144 4.120 -0.004 0.000 0.310 1181 V C -0.818 175.139 176.094 -0.228 0.000 1.158 1181 V CA -0.684 61.676 62.300 0.100 0.000 1.029 1181 V CB 1.432 33.377 31.823 0.203 0.000 1.057 1181 V HN 0.823 nan 8.190 nan 0.000 0.436 1182 V N 0.941 120.582 119.914 -0.456 0.000 3.120 1182 V HA 0.723 4.841 4.120 -0.004 0.000 0.303 1182 V C -0.535 175.316 176.094 -0.405 0.000 1.238 1182 V CA 0.156 62.125 62.300 -0.551 0.000 1.008 1182 V CB 2.664 33.920 31.823 -0.946 0.000 1.064 1182 V HN 1.209 nan 8.190 nan 0.000 0.434 1183 T N 5.065 119.435 114.554 -0.306 0.000 2.758 1183 T HA 0.655 5.002 4.350 -0.004 0.000 0.285 1183 T C -0.480 174.068 174.700 -0.253 0.000 0.981 1183 T CA -0.063 61.901 62.100 -0.227 0.000 0.965 1183 T CB 1.053 69.846 68.868 -0.125 0.000 0.927 1183 T HN 1.189 nan 8.240 nan 0.000 0.448 1184 V N 2.228 121.970 119.914 -0.287 0.000 2.960 1184 V HA 0.855 4.973 4.120 -0.004 0.000 0.315 1184 V C -2.792 173.215 176.094 -0.144 0.000 1.087 1184 V CA -3.165 58.977 62.300 -0.264 0.000 0.982 1184 V CB 1.962 33.450 31.823 -0.558 0.000 1.039 1184 V HN 0.536 nan 8.190 nan 0.000 0.437 1185 P HA 0.222 nan 4.420 nan 0.000 0.271 1185 P C 0.608 177.906 177.300 -0.004 0.000 1.220 1185 P CA 0.175 63.263 63.100 -0.021 0.000 0.768 1185 P CB 1.522 33.227 31.700 0.009 0.000 0.848 1186 S N 2.339 118.033 115.700 -0.009 0.000 2.400 1186 S HA -0.152 4.315 4.470 -0.004 0.000 0.232 1186 S C 1.873 176.492 174.600 0.032 0.000 1.025 1186 S CA 1.935 60.138 58.200 0.005 0.000 0.993 1186 S CB -0.781 62.419 63.200 -0.001 0.000 0.808 1186 S HN 0.737 nan 8.310 nan 0.000 0.478 1187 S N 1.088 116.807 115.700 0.032 0.000 2.547 1187 S HA 0.056 4.524 4.470 -0.004 0.000 0.235 1187 S C 1.558 176.192 174.600 0.057 0.000 0.980 1187 S CA 0.748 58.970 58.200 0.037 0.000 0.941 1187 S CB -0.318 62.897 63.200 0.026 0.000 0.763 1187 S HN 0.324 nan 8.310 nan 0.000 0.532 1188 S N 1.083 116.838 115.700 0.091 0.000 2.496 1188 S HA 0.313 4.781 4.470 -0.004 0.000 0.224 1188 S C 0.583 175.280 174.600 0.163 0.000 0.996 1188 S CA -0.047 58.236 58.200 0.138 0.000 0.927 1188 S CB -0.333 63.020 63.200 0.254 0.000 0.774 1188 S HN 0.495 nan 8.310 nan 0.000 0.524 1189 L N 1.180 122.499 121.223 0.161 0.000 2.367 1189 L HA 0.448 4.786 4.340 -0.004 0.000 0.275 1189 L C 1.504 178.423 176.870 0.083 0.000 1.129 1189 L CA 0.212 55.144 54.840 0.153 0.000 0.839 1189 L CB 0.422 42.556 42.059 0.124 0.000 1.133 1189 L HN 0.379 nan 8.230 nan 0.000 0.453 1190 G N 1.539 110.378 108.800 0.065 0.000 2.259 1190 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.217 1190 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.217 1190 G C 0.751 175.663 174.900 0.019 0.000 1.001 1190 G CA 0.528 45.651 45.100 0.038 0.000 0.627 1190 G HN 0.645 nan 8.290 nan 0.000 0.501 1191 T N -0.659 113.902 114.554 0.012 0.000 3.010 1191 T HA 0.373 4.721 4.350 -0.004 0.000 0.252 1191 T C 0.774 175.450 174.700 -0.040 0.000 0.963 1191 T CA 1.383 63.479 62.100 -0.007 0.000 0.952 1191 T CB 0.210 69.078 68.868 0.000 0.000 1.182 1191 T HN 0.436 nan 8.240 nan 0.000 0.495 1192 Q N 1.868 121.628 119.800 -0.067 0.000 2.257 1192 Q HA 0.550 4.887 4.340 -0.004 0.000 0.262 1192 Q C -0.605 175.208 176.000 -0.311 0.000 0.997 1192 Q CA -0.774 54.918 55.803 -0.185 0.000 0.873 1192 Q CB 2.024 30.635 28.738 -0.212 0.000 1.312 1192 Q HN 0.449 nan 8.270 nan 0.000 0.450 1193 T N -1.815 112.500 114.554 -0.399 0.000 2.940 1193 T HA 0.624 4.972 4.350 -0.004 0.000 0.288 1193 T C -1.055 173.282 174.700 -0.605 0.000 1.033 1193 T CA -0.574 61.318 62.100 -0.346 0.000 1.033 1193 T CB 0.684 69.475 68.868 -0.127 0.000 1.079 1193 T HN 0.379 nan 8.240 nan 0.000 0.496 1194 Y N 0.482 120.853 120.300 0.119 0.000 2.329 1194 Y HA 0.638 5.185 4.550 -0.004 0.000 0.328 1194 Y C -0.292 175.762 175.900 0.256 0.000 0.992 1194 Y CA -1.328 56.899 58.100 0.212 0.000 1.151 1194 Y CB 1.489 40.071 38.460 0.203 0.000 1.150 1194 Y HN 0.616 nan 8.280 nan 0.000 0.450 1195 I N 3.730 124.514 120.570 0.357 0.000 2.498 1195 I HA 0.407 4.574 4.170 -0.004 0.000 0.290 1195 I C -0.685 175.347 176.117 -0.143 0.000 1.032 1195 I CA -0.968 60.402 61.300 0.117 0.000 1.073 1195 I CB 1.546 39.563 38.000 0.027 0.000 1.251 1195 I HN 0.702 nan 8.210 nan 0.000 0.426 1196 c N 3.061 121.328 118.600 -0.554 0.000 2.273 1196 c HA 0.596 5.164 4.570 -0.004 0.000 0.328 1196 c C -0.276 173.492 174.090 -0.537 0.000 1.275 1196 c CA -0.865 54.799 56.329 -1.109 0.000 1.704 1196 c CB -0.716 40.848 42.510 -1.578 0.000 2.326 1196 c HN 0.763 nan 8.230 nan 0.000 0.517 1197 N N 2.268 120.710 118.700 -0.430 0.000 2.422 1197 N HA 0.575 5.313 4.740 -0.004 0.000 0.266 1197 N C -0.871 174.493 175.510 -0.244 0.000 1.007 1197 N CA -0.464 52.435 53.050 -0.253 0.000 0.941 1197 N CB 1.670 40.057 38.487 -0.165 0.000 1.115 1197 N HN 0.646 nan 8.380 nan 0.000 0.492 1198 V N 2.256 122.049 119.914 -0.201 0.000 2.417 1198 V HA 0.409 4.527 4.120 -0.004 0.000 0.291 1198 V C -0.491 175.524 176.094 -0.130 0.000 1.024 1198 V CA -0.822 61.369 62.300 -0.182 0.000 0.861 1198 V CB 1.190 32.896 31.823 -0.196 0.000 0.985 1198 V HN 0.692 nan 8.190 nan 0.000 0.436 1199 N N 2.053 120.685 118.700 -0.113 0.000 2.399 1199 N HA 0.392 5.130 4.740 -0.004 0.000 0.280 1199 N C -0.846 174.643 175.510 -0.035 0.000 1.008 1199 N CA -0.572 52.436 53.050 -0.070 0.000 0.894 1199 N CB 1.213 39.660 38.487 -0.067 0.000 1.273 1199 N HN 0.807 nan 8.380 nan 0.000 0.486 1200 H N 2.602 121.587 119.070 -0.142 0.000 2.645 1200 H HA 0.202 4.756 4.556 -0.003 0.000 0.257 1200 H C 0.217 175.493 175.328 -0.086 0.000 1.269 1200 H CA -0.345 55.616 56.048 -0.146 0.000 1.409 1200 H CB 0.544 30.208 29.762 -0.164 0.000 1.434 1200 H HN 0.509 nan 8.280 nan 0.000 0.505 1201 K N 2.593 122.861 120.400 -0.220 0.000 2.089 1201 K HA -0.135 4.182 4.320 -0.004 0.000 0.210 1201 K C -0.972 175.449 176.600 -0.298 0.000 1.048 1201 K CA 1.600 57.759 56.287 -0.214 0.000 0.926 1201 K CB -0.634 31.781 32.500 -0.142 0.000 0.714 1201 K HN 0.468 nan 8.250 nan 0.000 0.448 1202 P HA -0.133 nan 4.420 nan 0.000 0.219 1202 P C 1.052 178.194 177.300 -0.263 0.000 1.146 1202 P CA 1.432 64.315 63.100 -0.361 0.000 0.808 1202 P CB 0.112 31.582 31.700 -0.385 0.000 0.779 1203 S N -2.661 112.837 115.700 -0.336 0.000 2.540 1203 S HA 0.145 4.613 4.470 -0.004 0.000 0.218 1203 S C 0.880 175.454 174.600 -0.044 0.000 0.977 1203 S CA 0.072 58.234 58.200 -0.064 0.000 0.918 1203 S CB -1.020 62.265 63.200 0.143 0.000 0.806 1203 S HN 0.017 nan 8.310 nan 0.000 0.496 1204 N N 1.128 119.770 118.700 -0.096 0.000 2.735 1204 N HA -0.154 4.584 4.740 -0.004 0.000 0.248 1204 N C -0.999 174.493 175.510 -0.029 0.000 1.083 1204 N CA 1.167 54.181 53.050 -0.059 0.000 0.703 1204 N CB -1.984 36.480 38.487 -0.039 0.000 1.005 1204 N HN 0.529 nan 8.380 nan 0.000 0.550 1205 T N 0.998 115.545 114.554 -0.010 0.000 2.845 1205 T HA 0.404 4.752 4.350 -0.004 0.000 0.288 1205 T C 0.198 174.892 174.700 -0.011 0.000 0.980 1205 T CA -0.377 61.731 62.100 0.013 0.000 1.071 1205 T CB 1.542 70.452 68.868 0.071 0.000 0.941 1205 T HN 0.313 nan 8.240 nan 0.000 0.487 1206 K N 2.922 123.305 120.400 -0.028 0.000 2.668 1206 K HA 0.564 4.881 4.320 -0.004 0.000 0.246 1206 K C -1.787 174.780 176.600 -0.055 0.000 0.976 1206 K CA -0.528 55.732 56.287 -0.046 0.000 0.902 1206 K CB 0.890 33.364 32.500 -0.043 0.000 1.172 1206 K HN 0.392 nan 8.250 nan 0.000 0.452 1207 V N 2.571 122.439 119.914 -0.076 0.000 2.735 1207 V HA 0.466 4.584 4.120 -0.004 0.000 0.310 1207 V C -1.002 175.028 176.094 -0.107 0.000 1.061 1207 V CA -0.958 61.292 62.300 -0.084 0.000 0.913 1207 V CB 2.065 33.833 31.823 -0.093 0.000 1.005 1207 V HN 0.737 nan 8.190 nan 0.000 0.428 1208 D N 2.737 123.082 120.400 -0.091 0.000 2.391 1208 D HA 0.527 5.164 4.640 -0.004 0.000 0.245 1208 D C -0.600 175.649 176.300 -0.085 0.000 1.069 1208 D CA -0.587 53.352 54.000 -0.103 0.000 0.831 1208 D CB 2.595 43.350 40.800 -0.076 0.000 1.204 1208 D HN 0.343 nan 8.370 nan 0.000 0.503 1209 K N 1.367 121.704 120.400 -0.105 0.000 2.323 1209 K HA 0.236 4.554 4.320 -0.004 0.000 0.259 1209 K C -0.567 176.027 176.600 -0.009 0.000 0.947 1209 K CA -0.740 55.514 56.287 -0.055 0.000 0.819 1209 K CB 1.458 33.919 32.500 -0.065 0.000 1.109 1209 K HN 0.150 nan 8.250 nan 0.000 0.429 1210 K N 3.139 123.561 120.400 0.036 0.000 2.276 1210 K HA 0.332 4.649 4.320 -0.004 0.000 0.283 1210 K C -1.073 175.607 176.600 0.134 0.000 1.044 1210 K CA -0.563 55.775 56.287 0.085 0.000 0.944 1210 K CB 0.790 33.329 32.500 0.065 0.000 1.012 1210 K HN 0.315 nan 8.250 nan 0.000 0.472 1211 V N 4.305 124.349 119.914 0.217 0.000 2.409 1211 V HA 0.408 4.526 4.120 -0.004 0.000 0.291 1211 V C -0.365 175.863 176.094 0.223 0.000 1.020 1211 V CA -0.624 61.816 62.300 0.233 0.000 0.848 1211 V CB 1.282 33.303 31.823 0.330 0.000 0.990 1211 V HN 0.923 nan 8.190 nan 0.000 0.430 1212 E N 3.958 124.253 120.200 0.159 0.000 2.449 1212 E HA 0.406 4.754 4.350 -0.004 0.000 0.278 1212 E C -2.164 174.495 176.600 0.097 0.000 0.992 1212 E CA -1.635 54.848 56.400 0.138 0.000 0.807 1212 E CB 3.023 32.793 29.700 0.117 0.000 1.350 1212 E HN 0.301 nan 8.360 nan 0.000 0.462 1213 P HA -0.163 nan 4.420 nan 0.000 0.215 1213 P C -0.364 176.968 177.300 0.053 0.000 1.153 1213 P CA 1.061 64.195 63.100 0.058 0.000 0.853 1213 P CB 0.223 31.952 31.700 0.049 0.000 0.788 1214 K N 0.000 120.433 120.400 0.054 0.000 2.780 1214 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 1214 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1214 K CB 0.000 32.532 32.500 0.053 0.000 1.064 1214 K HN 0.000 nan 8.250 nan 0.000 0.543