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 1s0w_1_C DATA FIRST_RESID 1001 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GAYRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1001 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1001 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 1002 G N -0.358 108.441 108.800 -0.000 0.000 2.862 1002 G HA2 0.287 4.247 3.960 -0.000 0.000 0.686 1002 G HA3 0.287 4.247 3.960 -0.000 0.000 0.686 1002 G C 0.158 175.055 174.900 -0.005 0.000 1.134 1002 G CA -0.054 45.048 45.100 0.003 0.000 0.791 1002 G HN 1.904 nan 8.290 nan 0.000 0.592 1003 V N 1.857 121.767 119.914 -0.005 0.000 3.546 1003 V HA 0.792 4.912 4.120 -0.000 0.000 0.296 1003 V C 1.419 177.500 176.094 -0.023 0.000 1.082 1003 V CA 0.128 62.412 62.300 -0.028 0.000 1.086 1003 V CB 0.937 32.744 31.823 -0.027 0.000 1.174 1003 V HN 1.632 nan 8.190 nan 0.000 0.464 1004 M N 2.883 122.457 119.600 -0.043 0.000 2.249 1004 M HA 0.454 4.934 4.480 -0.000 0.000 0.340 1004 M C 0.082 176.370 176.300 -0.019 0.000 1.166 1004 M CA 1.117 56.410 55.300 -0.012 0.000 1.115 1004 M CB -0.011 32.574 32.600 -0.024 0.000 1.606 1004 M HN 1.341 nan 8.290 nan 0.000 0.448 1005 T N 0.976 115.545 114.554 0.024 0.000 2.804 1005 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 1005 T C 0.783 175.519 174.700 0.060 0.000 1.099 1005 T CA -0.513 61.596 62.100 0.015 0.000 1.011 1005 T CB 0.991 69.874 68.868 0.026 0.000 1.291 1005 T HN 0.627 nan 8.240 nan 0.000 0.523 1006 G N 0.150 108.972 108.800 0.037 0.000 2.421 1006 G HA2 0.083 4.043 3.960 -0.000 0.000 0.216 1006 G HA3 0.083 4.043 3.960 -0.000 0.000 0.216 1006 G C 1.718 176.705 174.900 0.145 0.000 1.171 1006 G CA 0.972 46.115 45.100 0.071 0.000 0.775 1006 G HN 1.181 nan 8.290 nan 0.000 0.543 1007 A N 0.816 123.692 122.820 0.093 0.000 1.902 1007 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 1007 A C 2.305 179.943 177.584 0.090 0.000 1.181 1007 A CA 2.006 54.093 52.037 0.082 0.000 0.623 1007 A CB -0.356 18.673 19.000 0.049 0.000 0.818 1007 A HN 0.387 nan 8.150 nan 0.000 0.443 1008 K N -1.585 118.874 120.400 0.099 0.000 2.057 1008 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 1008 K C 1.792 178.470 176.600 0.130 0.000 1.049 1008 K CA 1.553 57.892 56.287 0.086 0.000 0.931 1008 K CB -0.375 32.179 32.500 0.090 0.000 0.714 1008 K HN 0.491 nan 8.250 nan 0.000 0.440 1009 F N 2.205 122.205 119.950 0.083 0.000 2.069 1009 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 1009 F C 2.178 178.029 175.800 0.085 0.000 1.113 1009 F CA 1.885 59.978 58.000 0.155 0.000 1.214 1009 F CB -0.621 38.444 39.000 0.110 0.000 0.978 1009 F HN -0.063 nan 8.300 nan 0.000 0.474 1010 T N -0.205 114.432 114.554 0.138 0.000 2.788 1010 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 1010 T C 1.892 176.551 174.700 -0.067 0.000 1.044 1010 T CA 1.536 63.649 62.100 0.021 0.000 1.139 1010 T CB -0.393 68.543 68.868 0.114 0.000 0.867 1010 T HN 0.418 nan 8.240 nan 0.000 0.454 1011 Q N -0.014 119.759 119.800 -0.044 0.000 2.170 1011 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 1011 Q C 0.371 176.289 176.000 -0.138 0.000 0.976 1011 Q CA 0.709 56.473 55.803 -0.065 0.000 0.858 1011 Q CB -0.181 28.532 28.738 -0.041 0.000 0.907 1011 Q HN 0.506 nan 8.270 nan 0.000 0.433 1012 I N 2.323 122.757 120.570 -0.227 0.000 2.556 1012 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 1012 I C -0.034 175.857 176.117 -0.377 0.000 1.114 1012 I CA -0.051 61.034 61.300 -0.358 0.000 1.418 1012 I CB 0.738 38.380 38.000 -0.596 0.000 1.394 1012 I HN 0.179 nan 8.210 nan 0.000 0.552 1013 Q N 5.668 125.286 119.800 -0.304 0.000 2.301 1013 Q HA 0.469 4.809 4.340 -0.000 0.000 0.267 1013 Q C -0.715 175.128 176.000 -0.261 0.000 1.035 1013 Q CA -0.887 54.781 55.803 -0.225 0.000 0.856 1013 Q CB 1.844 30.540 28.738 -0.071 0.000 1.337 1013 Q HN 0.338 nan 8.270 nan 0.000 0.450 1014 F N 0.252 120.150 119.950 -0.087 0.000 2.506 1014 F HA 0.286 4.813 4.527 0.000 0.000 0.351 1014 F C 1.664 177.394 175.800 -0.117 0.000 1.136 1014 F CA 1.877 59.800 58.000 -0.128 0.000 1.298 1014 F CB 0.467 39.455 39.000 -0.020 0.000 1.145 1014 F HN 0.837 nan 8.300 nan 0.000 0.593 1015 G N 1.936 110.660 108.800 -0.127 0.000 2.258 1015 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.233 1015 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.233 1015 G C 0.315 175.216 174.900 0.001 0.000 1.006 1015 G CA -0.216 44.886 45.100 0.004 0.000 0.620 1015 G HN 0.472 nan 8.290 nan 0.000 0.511 1016 M N 2.180 121.748 119.600 -0.052 0.000 2.232 1016 M HA 0.401 4.881 4.480 -0.000 0.000 0.321 1016 M C 1.496 177.842 176.300 0.076 0.000 1.101 1016 M CA 0.945 56.230 55.300 -0.024 0.000 1.181 1016 M CB 0.490 33.029 32.600 -0.101 0.000 1.432 1016 M HN 0.492 nan 8.290 nan 0.000 0.457 1017 T N -1.000 113.608 114.554 0.091 0.000 2.881 1017 T HA 0.354 4.704 4.350 -0.000 0.000 0.278 1017 T C 0.950 175.740 174.700 0.150 0.000 0.982 1017 T CA -0.766 61.418 62.100 0.139 0.000 0.989 1017 T CB 1.032 69.924 68.868 0.041 0.000 1.058 1017 T HN 0.655 nan 8.240 nan 0.000 0.529 1018 R N -0.029 120.457 120.500 -0.025 0.000 2.103 1018 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 1018 R C 2.619 178.885 176.300 -0.057 0.000 1.142 1018 R CA 1.737 57.738 56.100 -0.165 0.000 0.960 1018 R CB -0.499 29.548 30.300 -0.421 0.000 0.858 1018 R HN 0.665 nan 8.270 nan 0.000 0.439 1019 Q N 1.082 120.848 119.800 -0.057 0.000 2.096 1019 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 1019 Q C 1.928 177.907 176.000 -0.036 0.000 0.982 1019 Q CA 1.820 57.598 55.803 -0.042 0.000 0.850 1019 Q CB -0.053 28.664 28.738 -0.035 0.000 0.901 1019 Q HN 0.388 nan 8.270 nan 0.000 0.422 1020 Q N -1.046 118.735 119.800 -0.030 0.000 2.084 1020 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 1020 Q C 2.122 178.071 176.000 -0.086 0.000 0.978 1020 Q CA 1.728 57.502 55.803 -0.049 0.000 0.844 1020 Q CB -0.082 28.628 28.738 -0.046 0.000 0.898 1020 Q HN 0.269 nan 8.270 nan 0.000 0.426 1021 V N 1.199 121.057 119.914 -0.094 0.000 2.261 1021 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 1021 V C 2.243 178.269 176.094 -0.114 0.000 1.047 1021 V CA 1.723 63.909 62.300 -0.189 0.000 1.015 1021 V CB -0.612 31.121 31.823 -0.151 0.000 0.642 1021 V HN 0.350 nan 8.190 nan 0.000 0.446 1022 L N -0.132 121.062 121.223 -0.048 0.000 2.042 1022 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 1022 L C 2.387 179.238 176.870 -0.032 0.000 1.076 1022 L CA 1.738 56.562 54.840 -0.025 0.000 0.749 1022 L CB -0.865 41.182 42.059 -0.021 0.000 0.893 1022 L HN 0.356 nan 8.230 nan 0.000 0.432 1023 D N -0.000 120.376 120.400 -0.039 0.000 2.178 1023 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 1023 D C 2.248 178.526 176.300 -0.037 0.000 0.980 1023 D CA 1.257 55.236 54.000 -0.034 0.000 0.842 1023 D CB 0.083 40.863 40.800 -0.033 0.000 0.948 1023 D HN 0.382 nan 8.370 nan 0.000 0.472 1024 I N 0.647 121.184 120.570 -0.055 0.000 2.296 1024 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 1024 I C 2.404 178.503 176.117 -0.030 0.000 1.087 1024 I CA 0.621 61.889 61.300 -0.053 0.000 1.393 1024 I CB -0.120 37.825 38.000 -0.092 0.000 1.093 1024 I HN -0.112 nan 8.210 nan 0.000 0.421 1025 A N 0.559 123.362 122.820 -0.029 0.000 2.014 1025 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 1025 A C 1.342 178.933 177.584 0.012 0.000 1.163 1025 A CA 1.125 53.176 52.037 0.023 0.000 0.652 1025 A CB -0.676 18.373 19.000 0.082 0.000 0.808 1025 A HN 0.590 nan 8.150 nan 0.000 0.449 1026 G N -2.063 106.735 108.800 -0.003 0.000 3.383 1026 G HA2 0.278 4.238 3.960 -0.000 0.000 0.685 1026 G HA3 0.278 4.238 3.960 -0.000 0.000 0.685 1026 G C 0.675 175.569 174.900 -0.010 0.000 1.104 1026 G CA 0.243 45.338 45.100 -0.009 0.000 0.957 1026 G HN 1.340 nan 8.290 nan 0.000 0.461 1027 A N 1.761 124.574 122.820 -0.012 0.000 1.940 1027 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 1027 A C 2.205 179.779 177.584 -0.017 0.000 1.190 1027 A CA 2.388 54.418 52.037 -0.011 0.000 0.647 1027 A CB -0.231 18.761 19.000 -0.013 0.000 0.821 1027 A HN 0.785 nan 8.150 nan 0.000 0.457 1028 E N 0.163 120.349 120.200 -0.022 0.000 2.209 1028 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 1028 E C 1.316 177.884 176.600 -0.052 0.000 0.993 1028 E CA 0.957 57.338 56.400 -0.031 0.000 0.819 1028 E CB -0.339 29.344 29.700 -0.029 0.000 0.745 1028 E HN 0.696 nan 8.360 nan 0.000 0.477 1029 N N -0.431 118.235 118.700 -0.057 0.000 2.422 1029 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 1029 N C 0.500 175.951 175.510 -0.098 0.000 1.080 1029 N CA 0.220 53.213 53.050 -0.095 0.000 0.893 1029 N CB 0.210 38.648 38.487 -0.082 0.000 0.973 1029 N HN 0.081 nan 8.380 nan 0.000 0.456 1030 c N 0.901 119.472 118.600 -0.048 0.000 2.505 1030 c HA 0.652 5.222 4.570 -0.000 0.000 0.358 1030 c C 0.407 174.491 174.090 -0.010 0.000 1.226 1030 c CA -0.916 55.395 56.329 -0.029 0.000 1.900 1030 c CB 1.521 44.047 42.510 0.027 0.000 2.306 1030 c HN 0.427 nan 8.230 nan 0.000 0.512 1031 E N -0.514 119.689 120.200 0.005 0.000 2.430 1031 E HA 0.698 5.048 4.350 -0.000 0.000 0.279 1031 E C -1.271 175.358 176.600 0.048 0.000 1.003 1031 E CA -0.433 55.986 56.400 0.031 0.000 0.801 1031 E CB 1.898 31.631 29.700 0.054 0.000 1.313 1031 E HN 0.593 nan 8.360 nan 0.000 0.459 1032 T N -0.628 113.973 114.554 0.079 0.000 2.696 1032 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 1032 T C 0.038 174.819 174.700 0.135 0.000 1.095 1032 T CA 0.555 62.722 62.100 0.112 0.000 1.026 1032 T CB 1.001 69.909 68.868 0.067 0.000 1.390 1032 T HN 1.457 nan 8.240 nan 0.000 0.513 1033 G N -0.159 108.721 108.800 0.134 0.000 2.796 1033 G HA2 0.333 4.293 3.960 -0.000 0.000 0.226 1033 G HA3 0.333 4.293 3.960 -0.000 0.000 0.226 1033 G C 0.922 175.898 174.900 0.126 0.000 1.381 1033 G CA 0.357 45.519 45.100 0.103 0.000 0.867 1033 G HN 2.371 nan 8.290 nan 0.000 0.552 1034 G N -1.361 107.475 108.800 0.059 0.000 2.556 1034 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.283 1034 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.283 1034 G C 1.551 176.408 174.900 -0.072 0.000 1.177 1034 G CA 1.548 46.656 45.100 0.013 0.000 0.978 1034 G HN 2.206 nan 8.290 nan 0.000 0.554 1035 S N 0.342 115.911 115.700 -0.218 0.000 2.474 1035 S HA 0.119 4.588 4.470 -0.000 0.000 0.235 1035 S C 1.539 175.779 174.600 -0.601 0.000 0.997 1035 S CA 1.903 59.820 58.200 -0.472 0.000 0.949 1035 S CB -0.204 62.560 63.200 -0.728 0.000 0.766 1035 S HN 0.442 nan 8.310 nan 0.000 0.517 1036 F N 1.425 121.329 119.950 -0.078 0.000 2.641 1036 F HA 0.357 4.884 4.527 0.000 0.000 0.302 1036 F C 1.838 177.639 175.800 0.001 0.000 1.098 1036 F CA -0.135 57.834 58.000 -0.051 0.000 1.318 1036 F CB -0.612 38.364 39.000 -0.042 0.000 1.035 1036 F HN 0.263 nan 8.300 nan 0.000 0.551 1037 G N 2.110 110.968 108.800 0.096 0.000 2.651 1037 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.315 1037 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.315 1037 G C 0.528 175.498 174.900 0.117 0.000 1.258 1037 G CA 0.941 46.090 45.100 0.082 0.000 1.002 1037 G HN 0.464 nan 8.290 nan 0.000 0.551 1038 D N 0.289 120.761 120.400 0.120 0.000 2.388 1038 D HA 0.449 5.089 4.640 -0.000 0.000 0.221 1038 D C 1.006 177.418 176.300 0.185 0.000 1.133 1038 D CA 0.625 54.691 54.000 0.111 0.000 0.831 1038 D CB 0.198 41.041 40.800 0.072 0.000 0.962 1038 D HN 0.432 nan 8.370 nan 0.000 0.502 1039 S N -0.164 115.690 115.700 0.257 0.000 2.645 1039 S HA 0.453 4.923 4.470 -0.000 0.000 0.266 1039 S C 0.370 175.166 174.600 0.325 0.000 1.258 1039 S CA -0.607 57.815 58.200 0.371 0.000 0.990 1039 S CB 0.954 64.340 63.200 0.309 0.000 0.967 1039 S HN 0.189 nan 8.310 nan 0.000 0.556 1040 I N 1.807 122.634 120.570 0.429 0.000 2.355 1040 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 1040 I C -0.546 175.715 176.117 0.240 0.000 0.999 1040 I CA -0.372 61.120 61.300 0.320 0.000 1.163 1040 I CB 1.036 39.286 38.000 0.416 0.000 1.316 1040 I HN 0.619 nan 8.210 nan 0.000 0.454 1041 H N 5.896 124.899 119.070 -0.110 0.000 2.541 1041 H HA 0.513 5.069 4.556 0.000 0.000 0.316 1041 H C -1.228 174.005 175.328 -0.157 0.000 1.043 1041 H CA -0.349 55.509 56.048 -0.316 0.000 1.232 1041 H CB 0.933 30.033 29.762 -1.102 0.000 1.406 1041 H HN 0.618 nan 8.280 nan 0.000 0.469 1042 c N 5.644 124.016 118.600 -0.380 0.000 2.456 1042 c HA 0.588 5.158 4.570 -0.000 0.000 0.325 1042 c C -0.076 173.808 174.090 -0.343 0.000 1.217 1042 c CA -0.954 55.230 56.329 -0.243 0.000 1.687 1042 c CB 1.018 43.533 42.510 0.009 0.000 2.270 1042 c HN 0.852 nan 8.230 nan 0.000 0.499 1043 R N 0.950 121.270 120.500 -0.300 0.000 2.604 1043 R HA 0.656 4.996 4.340 -0.000 0.000 0.287 1043 R C 0.522 176.684 176.300 -0.230 0.000 0.970 1043 R CA -0.188 55.722 56.100 -0.317 0.000 0.946 1043 R CB 1.624 31.557 30.300 -0.612 0.000 1.127 1043 R HN 0.935 nan 8.270 nan 0.000 0.473 1044 G N 0.389 109.094 108.800 -0.158 0.000 2.940 1044 G HA2 0.177 4.137 3.960 -0.000 0.000 0.164 1044 G HA3 0.177 4.137 3.960 -0.000 0.000 0.164 1044 G C -0.668 174.218 174.900 -0.023 0.000 1.326 1044 G CA -0.460 44.559 45.100 -0.135 0.000 1.020 1044 G HN 0.730 nan 8.290 nan 0.000 0.586 1045 H N -0.748 118.365 119.070 0.071 0.000 2.679 1045 H HA 0.610 5.166 4.556 -0.000 0.000 0.369 1045 H C 0.534 175.963 175.328 0.169 0.000 1.178 1045 H CA -0.667 55.448 56.048 0.112 0.000 1.419 1045 H CB -0.044 29.744 29.762 0.045 0.000 1.458 1045 H HN 0.539 nan 8.280 nan 0.000 0.605 1046 A N 1.229 124.264 122.820 0.359 0.000 2.565 1046 A HA 0.444 4.764 4.320 -0.000 0.000 0.237 1046 A C 0.421 178.043 177.584 0.064 0.000 1.053 1046 A CA 0.334 52.358 52.037 -0.021 0.000 0.755 1046 A CB -1.037 17.878 19.000 -0.143 0.000 0.980 1046 A HN 1.368 nan 8.150 nan 0.000 0.506 1047 A N 2.777 125.554 122.820 -0.073 0.000 3.007 1047 A HA 0.652 4.972 4.320 -0.000 0.000 0.314 1047 A C 0.866 178.409 177.584 -0.069 0.000 1.153 1047 A CA 0.623 52.655 52.037 -0.009 0.000 0.780 1047 A CB -0.288 18.760 19.000 0.079 0.000 1.258 1047 A HN 2.936 nan 8.150 nan 0.000 0.460 1048 G N 1.476 110.214 108.800 -0.103 0.000 2.514 1048 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 1048 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 1048 G C 0.584 175.421 174.900 -0.104 0.000 1.150 1048 G CA 0.568 45.611 45.100 -0.094 0.000 0.959 1048 G HN 0.480 nan 8.290 nan 0.000 0.556 1049 D N -0.727 119.639 120.400 -0.056 0.000 2.269 1049 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 1049 D C 1.155 177.459 176.300 0.006 0.000 0.963 1049 D CA 1.836 55.818 54.000 -0.030 0.000 0.864 1049 D CB 0.214 41.013 40.800 -0.001 0.000 0.936 1049 D HN 0.309 nan 8.370 nan 0.000 0.505 1050 Y N -1.259 118.936 120.300 -0.175 0.000 3.288 1050 Y HA 0.319 4.869 4.550 0.000 0.000 0.283 1050 Y C -0.796 174.850 175.900 -0.424 0.000 1.866 1050 Y CA -0.677 57.318 58.100 -0.174 0.000 0.808 1050 Y CB 0.529 39.036 38.460 0.078 0.000 1.331 1050 Y HN -0.298 nan 8.280 nan 0.000 0.664 1051 Y N -0.782 119.431 120.300 -0.145 0.000 2.728 1051 Y HA 0.681 5.230 4.550 -0.000 0.000 0.330 1051 Y C -0.311 175.661 175.900 0.121 0.000 1.234 1051 Y CA -1.526 56.500 58.100 -0.124 0.000 1.070 1051 Y CB 0.576 38.814 38.460 -0.370 0.000 1.300 1051 Y HN 0.491 nan 8.280 nan 0.000 0.467 1052 A N 0.708 123.629 122.820 0.168 0.000 2.351 1052 A HA 0.638 4.957 4.320 -0.000 0.000 0.257 1052 A C -1.284 176.369 177.584 0.115 0.000 1.087 1052 A CA -0.043 52.014 52.037 0.033 0.000 0.798 1052 A CB -0.300 18.554 19.000 -0.243 0.000 1.033 1052 A HN 0.806 nan 8.150 nan 0.000 0.488 1053 Y N -2.222 118.059 120.300 -0.031 0.000 2.705 1053 Y HA 0.761 5.311 4.550 -0.000 0.000 0.332 1053 Y C -0.554 175.250 175.900 -0.159 0.000 1.221 1053 Y CA -0.919 57.115 58.100 -0.109 0.000 1.059 1053 Y CB 0.882 39.338 38.460 -0.006 0.000 1.298 1053 Y HN 1.101 nan 8.280 nan 0.000 0.459 1054 A N 0.745 123.517 122.820 -0.080 0.000 2.449 1054 A HA 0.787 5.107 4.320 -0.000 0.000 0.302 1054 A C -1.400 176.040 177.584 -0.240 0.000 1.048 1054 A CA -0.752 51.141 52.037 -0.240 0.000 0.708 1054 A CB 1.647 20.508 19.000 -0.231 0.000 1.274 1054 A HN 0.769 nan 8.150 nan 0.000 0.410 1055 T N 2.130 116.534 114.554 -0.249 0.000 2.840 1055 T HA 0.587 4.936 4.350 -0.000 0.000 0.287 1055 T C -1.270 173.236 174.700 -0.322 0.000 0.991 1055 T CA 0.070 62.109 62.100 -0.103 0.000 0.964 1055 T CB 0.100 69.123 68.868 0.258 0.000 0.954 1055 T HN 0.338 nan 8.240 nan 0.000 0.438 1056 F N 1.802 121.836 119.950 0.141 0.000 2.427 1056 F HA 0.644 5.171 4.527 -0.000 0.000 0.346 1056 F C 1.010 176.779 175.800 -0.052 0.000 1.120 1056 F CA -0.843 57.144 58.000 -0.022 0.000 1.033 1056 F CB 1.392 40.338 39.000 -0.090 0.000 1.126 1056 F HN 0.630 nan 8.300 nan 0.000 0.462 1057 G N 2.176 110.964 108.800 -0.020 0.000 2.437 1057 G HA2 0.654 4.614 3.960 -0.000 0.000 0.319 1057 G HA3 0.654 4.614 3.960 -0.000 0.000 0.319 1057 G C -1.624 173.092 174.900 -0.307 0.000 1.158 1057 G CA -0.364 44.740 45.100 0.006 0.000 0.899 1057 G HN 0.367 nan 8.290 nan 0.000 0.502 1058 F N -0.896 119.125 119.950 0.118 0.000 2.577 1058 F HA 0.344 4.871 4.527 -0.000 0.000 0.318 1058 F C 1.815 177.676 175.800 0.102 0.000 1.065 1058 F CA -0.416 57.636 58.000 0.086 0.000 0.929 1058 F CB 2.118 41.155 39.000 0.061 0.000 1.237 1058 F HN 0.590 nan 8.300 nan 0.000 0.468 1059 T N -2.322 112.384 114.554 0.253 0.000 2.778 1059 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 1059 T C 0.621 175.439 174.700 0.197 0.000 1.050 1059 T CA 1.449 63.677 62.100 0.213 0.000 1.137 1059 T CB -0.372 68.612 68.868 0.194 0.000 0.860 1059 T HN 0.670 nan 8.240 nan 0.000 0.468 1060 S N -1.035 114.785 115.700 0.200 0.000 2.703 1060 S HA 0.741 5.211 4.470 -0.000 0.000 0.273 1060 S C 0.880 175.547 174.600 0.112 0.000 1.178 1060 S CA -0.423 57.861 58.200 0.139 0.000 0.838 1060 S CB 1.026 64.289 63.200 0.104 0.000 1.178 1060 S HN 0.370 nan 8.310 nan 0.000 0.494 1061 A N 0.251 123.109 122.820 0.064 0.000 2.119 1061 A HA 0.671 4.991 4.320 -0.000 0.000 0.216 1061 A C 1.374 178.947 177.584 -0.019 0.000 1.152 1061 A CA 0.755 52.804 52.037 0.019 0.000 0.708 1061 A CB -1.379 17.634 19.000 0.022 0.000 0.805 1061 A HN 1.634 nan 8.150 nan 0.000 0.460 1062 A N -0.773 122.049 122.820 0.004 0.000 2.536 1062 A HA 0.416 4.736 4.320 -0.000 0.000 0.234 1062 A C 1.618 179.174 177.584 -0.046 0.000 1.076 1062 A CA 0.399 52.430 52.037 -0.009 0.000 0.769 1062 A CB -0.046 18.964 19.000 0.017 0.000 1.020 1062 A HN 1.219 nan 8.150 nan 0.000 0.508 1063 A N 0.602 123.395 122.820 -0.045 0.000 2.015 1063 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 1063 A C 1.375 178.931 177.584 -0.047 0.000 1.163 1063 A CA 1.752 53.749 52.037 -0.066 0.000 0.646 1063 A CB -0.374 18.598 19.000 -0.046 0.000 0.806 1063 A HN 0.899 nan 8.150 nan 0.000 0.448 1064 D N -0.223 120.171 120.400 -0.009 0.000 2.342 1064 D HA 0.368 5.008 4.640 -0.000 0.000 0.221 1064 D C 0.595 176.929 176.300 0.057 0.000 1.101 1064 D CA 0.432 54.444 54.000 0.020 0.000 0.837 1064 D CB -0.515 40.300 40.800 0.027 0.000 0.938 1064 D HN 0.323 nan 8.370 nan 0.000 0.508 1065 A N 0.892 123.747 122.820 0.058 0.000 2.448 1065 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 1065 A C 0.483 178.218 177.584 0.252 0.000 1.080 1065 A CA -0.147 51.977 52.037 0.146 0.000 0.779 1065 A CB 0.502 19.592 19.000 0.150 0.000 1.026 1065 A HN 0.105 nan 8.150 nan 0.000 0.499 1066 K N 0.871 121.418 120.400 0.246 0.000 2.267 1066 K HA 0.488 4.808 4.320 -0.000 0.000 0.246 1066 K C -0.883 175.680 176.600 -0.061 0.000 0.954 1066 K CA -0.907 55.458 56.287 0.131 0.000 0.824 1066 K CB 1.322 33.828 32.500 0.011 0.000 1.167 1066 K HN 0.307 nan 8.250 nan 0.000 0.431 1067 V N 2.971 122.700 119.914 -0.308 0.000 2.529 1067 V HA -0.055 4.065 4.120 -0.000 0.000 0.292 1067 V C 0.627 176.479 176.094 -0.403 0.000 1.028 1067 V CA 0.441 62.364 62.300 -0.629 0.000 1.074 1067 V CB 0.052 31.520 31.823 -0.592 0.000 0.958 1067 V HN 0.886 nan 8.190 nan 0.000 0.481 1068 D N 1.652 121.946 120.400 -0.176 0.000 2.527 1068 D HA 0.140 4.780 4.640 -0.000 0.000 0.224 1068 D C 0.178 176.815 176.300 0.561 0.000 1.217 1068 D CA 0.200 54.290 54.000 0.150 0.000 0.819 1068 D CB 0.568 41.455 40.800 0.146 0.000 1.061 1068 D HN 0.587 nan 8.370 nan 0.000 0.515 1069 S N -0.905 115.044 115.700 0.415 0.000 2.563 1069 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 1069 S C -1.276 173.459 174.600 0.226 0.000 1.155 1069 S CA -1.010 57.471 58.200 0.468 0.000 0.928 1069 S CB 1.928 65.300 63.200 0.287 0.000 1.107 1069 S HN 0.028 nan 8.310 nan 0.000 0.462 1070 K N 1.872 122.432 120.400 0.266 0.000 2.426 1070 K HA 0.759 5.079 4.320 -0.000 0.000 0.254 1070 K C -1.117 175.674 176.600 0.318 0.000 0.936 1070 K CA -0.680 55.706 56.287 0.166 0.000 0.801 1070 K CB 2.258 34.694 32.500 -0.107 0.000 1.139 1070 K HN 0.665 nan 8.250 nan 0.000 0.424 1071 S N 2.005 117.853 115.700 0.246 0.000 2.549 1071 S HA 0.494 4.964 4.470 -0.000 0.000 0.280 1071 S C -1.511 173.124 174.600 0.060 0.000 1.109 1071 S CA -0.932 57.407 58.200 0.232 0.000 0.905 1071 S CB 1.945 65.256 63.200 0.186 0.000 1.081 1071 S HN 0.633 nan 8.310 nan 0.000 0.477 1072 Q N 0.318 120.073 119.800 -0.074 0.000 2.426 1072 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 1072 Q C -1.937 173.772 176.000 -0.484 0.000 1.007 1072 Q CA -0.661 54.845 55.803 -0.494 0.000 0.850 1072 Q CB 1.150 29.256 28.738 -1.054 0.000 1.427 1072 Q HN 0.518 nan 8.270 nan 0.000 0.391 1073 E N 1.234 120.986 120.200 -0.747 0.000 2.246 1073 E HA 0.381 4.730 4.350 -0.000 0.000 0.266 1073 E C -1.028 175.371 176.600 -0.334 0.000 0.880 1073 E CA -0.871 55.203 56.400 -0.544 0.000 0.762 1073 E CB 1.524 30.877 29.700 -0.578 0.000 1.180 1073 E HN 0.748 nan 8.360 nan 0.000 0.416 1074 K N 1.467 121.813 120.400 -0.090 0.000 3.209 1074 K HA -0.218 4.102 4.320 -0.000 0.000 0.289 1074 K C 0.677 177.255 176.600 -0.037 0.000 1.191 1074 K CA 0.479 56.789 56.287 0.039 0.000 0.851 1074 K CB -1.164 31.320 32.500 -0.027 0.000 1.242 1074 K HN 0.558 nan 8.250 nan 0.000 0.480 1075 L N -0.311 120.826 121.223 -0.144 0.000 2.537 1075 L HA 0.220 4.560 4.340 -0.000 0.000 0.224 1075 L C 0.683 177.478 176.870 -0.125 0.000 1.065 1075 L CA 0.111 54.849 54.840 -0.170 0.000 0.860 1075 L CB 0.325 42.223 42.059 -0.269 0.000 1.086 1075 L HN 0.087 nan 8.230 nan 0.000 0.482 1076 L N 0.542 121.660 121.223 -0.174 0.000 2.313 1076 L HA 0.596 4.936 4.340 -0.000 0.000 0.283 1076 L C -0.112 176.518 176.870 -0.400 0.000 1.013 1076 L CA -0.485 54.239 54.840 -0.193 0.000 0.816 1076 L CB 1.751 43.712 42.059 -0.163 0.000 1.236 1076 L HN -0.065 nan 8.230 nan 0.000 0.419 1077 A N 5.506 128.067 122.820 -0.431 0.000 2.306 1077 A HA 0.764 5.084 4.320 -0.000 0.000 0.314 1077 A C -2.306 174.958 177.584 -0.532 0.000 1.164 1077 A CA -1.397 50.147 52.037 -0.823 0.000 0.822 1077 A CB 0.253 19.009 19.000 -0.407 0.000 1.130 1077 A HN 0.468 nan 8.150 nan 0.000 0.496 1078 P HA 0.073 nan 4.420 nan 0.000 0.271 1078 P C 0.739 177.953 177.300 -0.143 0.000 1.216 1078 P CA 0.125 63.088 63.100 -0.229 0.000 0.776 1078 P CB 1.200 32.830 31.700 -0.118 0.000 0.881 1079 S N 2.035 117.697 115.700 -0.064 0.000 2.406 1079 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 1079 S C 1.005 175.596 174.600 -0.015 0.000 1.020 1079 S CA 0.587 58.766 58.200 -0.035 0.000 0.965 1079 S CB -0.266 62.927 63.200 -0.012 0.000 0.798 1079 S HN 0.699 nan 8.310 nan 0.000 0.488 1080 A N 1.922 124.743 122.820 0.001 0.000 3.044 1080 A HA 0.500 4.820 4.320 -0.000 0.000 0.289 1080 A C -3.143 174.463 177.584 0.037 0.000 1.236 1080 A CA -1.139 50.908 52.037 0.017 0.000 0.871 1080 A CB 0.559 19.571 19.000 0.019 0.000 1.424 1080 A HN 0.290 nan 8.150 nan 0.000 0.564 1081 P HA 0.144 nan 4.420 nan 0.000 0.265 1081 P C 0.528 177.875 177.300 0.078 0.000 1.222 1081 P CA 0.703 63.855 63.100 0.086 0.000 0.767 1081 P CB 0.801 32.567 31.700 0.111 0.000 0.801 1082 T N 0.118 114.719 114.554 0.079 0.000 3.209 1082 T HA 0.153 4.503 4.350 -0.000 0.000 0.295 1082 T C 0.439 175.183 174.700 0.074 0.000 0.977 1082 T CA -0.408 61.732 62.100 0.067 0.000 0.922 1082 T CB -0.331 68.568 68.868 0.053 0.000 1.152 1082 T HN 0.127 nan 8.240 nan 0.000 0.527 1083 L N 3.901 125.179 121.223 0.090 0.000 2.483 1083 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 1083 L C 0.176 177.098 176.870 0.087 0.000 1.220 1083 L CA 1.122 56.019 54.840 0.095 0.000 0.833 1083 L CB 0.698 42.821 42.059 0.106 0.000 1.102 1083 L HN 0.598 nan 8.230 nan 0.000 0.490 1084 T N 1.254 115.863 114.554 0.092 0.000 2.792 1084 T HA 0.299 4.649 4.350 -0.000 0.000 0.303 1084 T C 0.417 175.175 174.700 0.096 0.000 1.310 1084 T CA -0.405 61.741 62.100 0.076 0.000 1.007 1084 T CB 0.544 69.449 68.868 0.062 0.000 1.335 1084 T HN 0.565 nan 8.240 nan 0.000 0.504 1085 L N 1.763 123.026 121.223 0.067 0.000 2.046 1085 L HA 0.209 4.549 4.340 -0.000 0.000 0.208 1085 L C 2.802 179.749 176.870 0.129 0.000 1.077 1085 L CA 2.713 57.600 54.840 0.078 0.000 0.747 1085 L CB -1.499 40.577 42.059 0.027 0.000 0.896 1085 L HN 0.968 nan 8.230 nan 0.000 0.432 1086 A N -0.490 122.380 122.820 0.082 0.000 1.865 1086 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 1086 A C 2.365 179.989 177.584 0.068 0.000 1.191 1086 A CA 2.188 54.263 52.037 0.064 0.000 0.623 1086 A CB -0.609 18.416 19.000 0.042 0.000 0.826 1086 A HN 0.493 nan 8.150 nan 0.000 0.444 1087 K N -1.698 118.746 120.400 0.074 0.000 2.103 1087 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 1087 K C 1.791 178.428 176.600 0.062 0.000 1.048 1087 K CA 1.609 57.930 56.287 0.058 0.000 0.930 1087 K CB -0.349 32.189 32.500 0.064 0.000 0.716 1087 K HN 0.549 nan 8.250 nan 0.000 0.444 1088 F N 2.268 122.203 119.950 -0.025 0.000 2.134 1088 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 1088 F C 1.492 177.255 175.800 -0.062 0.000 1.097 1088 F CA 1.608 59.581 58.000 -0.045 0.000 1.264 1088 F CB -0.271 38.700 39.000 -0.048 0.000 1.001 1088 F HN 0.045 nan 8.300 nan 0.000 0.479 1089 N N -0.389 118.350 118.700 0.066 0.000 2.453 1089 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 1089 N C 1.450 176.877 175.510 -0.137 0.000 1.041 1089 N CA 0.712 53.737 53.050 -0.042 0.000 0.900 1089 N CB -0.133 38.392 38.487 0.062 0.000 0.961 1089 N HN 0.500 nan 8.380 nan 0.000 0.443 1090 Q N 0.160 119.889 119.800 -0.117 0.000 2.432 1090 Q HA 0.086 4.426 4.340 -0.000 0.000 0.205 1090 Q C -0.124 175.778 176.000 -0.163 0.000 0.945 1090 Q CA 0.144 55.882 55.803 -0.108 0.000 0.924 1090 Q CB 0.610 29.313 28.738 -0.058 0.000 1.016 1090 Q HN 0.098 nan 8.270 nan 0.000 0.503 1091 V N 1.627 121.381 119.914 -0.268 0.000 2.686 1091 V HA 0.152 4.272 4.120 -0.000 0.000 0.295 1091 V C 0.329 176.232 176.094 -0.319 0.000 1.055 1091 V CA 0.130 62.244 62.300 -0.309 0.000 1.050 1091 V CB 1.199 32.750 31.823 -0.454 0.000 0.984 1091 V HN 0.276 nan 8.190 nan 0.000 0.482 1092 T N 1.211 115.611 114.554 -0.257 0.000 2.912 1092 T HA 0.574 4.923 4.350 -0.000 0.000 0.299 1092 T C -0.668 173.884 174.700 -0.246 0.000 1.052 1092 T CA -0.758 61.200 62.100 -0.236 0.000 0.996 1092 T CB 1.428 70.199 68.868 -0.161 0.000 1.070 1092 T HN 0.266 nan 8.240 nan 0.000 0.465 1093 V N 2.884 122.642 119.914 -0.260 0.000 2.644 1093 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 1093 V C 1.779 177.765 176.094 -0.181 0.000 1.053 1093 V CA 2.037 64.180 62.300 -0.262 0.000 1.186 1093 V CB 0.152 31.836 31.823 -0.231 0.000 0.895 1093 V HN 1.574 nan 8.190 nan 0.000 0.490 1094 G N 3.902 112.602 108.800 -0.166 0.000 2.238 1094 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 1094 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 1094 G C 0.183 175.046 174.900 -0.062 0.000 0.996 1094 G CA 0.036 45.079 45.100 -0.095 0.000 0.632 1094 G HN 0.527 nan 8.290 nan 0.000 0.503 1095 M N 2.306 121.857 119.600 -0.081 0.000 2.245 1095 M HA 0.400 4.880 4.480 -0.000 0.000 0.330 1095 M C 1.514 177.852 176.300 0.064 0.000 1.098 1095 M CA 0.858 56.144 55.300 -0.025 0.000 1.172 1095 M CB 0.546 33.119 32.600 -0.044 0.000 1.467 1095 M HN 0.465 nan 8.290 nan 0.000 0.454 1096 T N -1.422 113.182 114.554 0.083 0.000 2.847 1096 T HA 0.275 4.625 4.350 -0.000 0.000 0.279 1096 T C 0.936 175.746 174.700 0.183 0.000 0.984 1096 T CA -0.753 61.418 62.100 0.118 0.000 0.988 1096 T CB 1.174 70.071 68.868 0.048 0.000 1.040 1096 T HN 0.771 nan 8.240 nan 0.000 0.528 1097 R N 0.225 120.766 120.500 0.068 0.000 2.091 1097 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 1097 R C 2.566 178.879 176.300 0.022 0.000 1.136 1097 R CA 1.578 57.637 56.100 -0.068 0.000 0.959 1097 R CB -1.058 29.029 30.300 -0.356 0.000 0.856 1097 R HN 0.833 nan 8.270 nan 0.000 0.437 1098 A N 0.654 123.478 122.820 0.007 0.000 1.883 1098 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 1098 A C 2.065 179.668 177.584 0.032 0.000 1.186 1098 A CA 1.646 53.691 52.037 0.014 0.000 0.624 1098 A CB -0.567 18.437 19.000 0.006 0.000 0.822 1098 A HN 0.508 nan 8.150 nan 0.000 0.444 1099 Q N -0.689 119.134 119.800 0.039 0.000 2.124 1099 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 1099 Q C 2.171 178.192 176.000 0.035 0.000 0.977 1099 Q CA 1.536 57.356 55.803 0.028 0.000 0.850 1099 Q CB -0.300 28.448 28.738 0.018 0.000 0.901 1099 Q HN 0.517 nan 8.270 nan 0.000 0.429 1100 V N 0.624 120.585 119.914 0.079 0.000 2.270 1100 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 1100 V C 2.112 178.250 176.094 0.073 0.000 1.043 1100 V CA 1.272 63.621 62.300 0.082 0.000 1.014 1100 V CB -0.448 31.507 31.823 0.219 0.000 0.645 1100 V HN 0.301 nan 8.190 nan 0.000 0.447 1101 L N 0.588 121.862 121.223 0.085 0.000 2.081 1101 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 1101 L C 2.501 179.397 176.870 0.044 0.000 1.080 1101 L CA 2.318 57.197 54.840 0.066 0.000 0.754 1101 L CB -1.279 40.810 42.059 0.050 0.000 0.893 1101 L HN 0.329 nan 8.230 nan 0.000 0.433 1102 A N -2.462 120.378 122.820 0.033 0.000 2.121 1102 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 1102 A C 2.227 179.821 177.584 0.017 0.000 1.154 1102 A CA 1.939 53.989 52.037 0.022 0.000 0.679 1102 A CB -0.592 18.417 19.000 0.014 0.000 0.795 1102 A HN 0.465 nan 8.150 nan 0.000 0.458 1103 T N -0.952 113.611 114.554 0.015 0.000 2.953 1103 T HA 0.009 4.358 4.350 -0.000 0.000 0.247 1103 T C 1.772 176.483 174.700 0.019 0.000 1.029 1103 T CA 1.421 63.523 62.100 0.003 0.000 1.144 1103 T CB -0.279 68.574 68.868 -0.025 0.000 0.870 1103 T HN 0.602 nan 8.240 nan 0.000 0.446 1104 V N -0.531 119.404 119.914 0.035 0.000 3.649 1104 V HA 0.612 4.732 4.120 -0.000 0.000 0.275 1104 V C 0.712 176.845 176.094 0.064 0.000 1.281 1104 V CA 0.353 62.688 62.300 0.059 0.000 1.143 1104 V CB -1.041 30.830 31.823 0.080 0.000 0.892 1104 V HN 0.599 nan 8.190 nan 0.000 0.441 1105 G N 0.425 109.257 108.800 0.053 0.000 3.225 1105 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 1105 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 1105 G C -0.322 174.610 174.900 0.053 0.000 1.105 1105 G CA 0.081 45.212 45.100 0.051 0.000 0.831 1105 G HN 0.339 nan 8.290 nan 0.000 0.578 1106 Q N 0.642 120.468 119.800 0.043 0.000 2.234 1106 Q HA 0.064 4.403 4.340 -0.000 0.000 0.206 1106 Q C 2.285 178.311 176.000 0.043 0.000 0.980 1106 Q CA 2.880 58.707 55.803 0.040 0.000 0.869 1106 Q CB -0.115 28.641 28.738 0.030 0.000 0.912 1106 Q HN 1.377 nan 8.270 nan 0.000 0.436 1107 G N -1.940 106.887 108.800 0.044 0.000 3.993 1107 G HA2 0.197 4.157 3.960 -0.000 0.000 0.294 1107 G HA3 0.197 4.157 3.960 -0.000 0.000 0.294 1107 G C 0.428 175.362 174.900 0.056 0.000 1.043 1107 G CA -0.028 45.097 45.100 0.042 0.000 0.839 1107 G HN 0.147 nan 8.290 nan 0.000 0.516 1108 S N -0.383 115.365 115.700 0.079 0.000 2.503 1108 S HA 0.108 4.577 4.470 -0.000 0.000 0.217 1108 S C 0.889 175.582 174.600 0.155 0.000 0.999 1108 S CA -0.013 58.256 58.200 0.114 0.000 0.914 1108 S CB 0.192 63.456 63.200 0.107 0.000 0.782 1108 S HN 0.487 nan 8.310 nan 0.000 0.520 1109 c N 1.938 120.615 118.600 0.129 0.000 2.562 1109 c HA 0.850 5.420 4.570 -0.000 0.000 0.332 1109 c C 0.534 174.705 174.090 0.136 0.000 1.201 1109 c CA -1.024 55.394 56.329 0.149 0.000 1.803 1109 c CB 1.295 43.895 42.510 0.151 0.000 2.328 1109 c HN 0.478 nan 8.230 nan 0.000 0.500 1110 T N -1.817 112.836 114.554 0.166 0.000 2.906 1110 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 1110 T C -0.653 174.161 174.700 0.190 0.000 1.075 1110 T CA -0.345 61.832 62.100 0.129 0.000 1.005 1110 T CB 1.188 70.093 68.868 0.062 0.000 1.136 1110 T HN 0.579 nan 8.240 nan 0.000 0.498 1111 T N 2.510 117.186 114.554 0.202 0.000 2.794 1111 T HA 0.160 4.510 4.350 -0.000 0.000 0.296 1111 T C -0.107 174.785 174.700 0.319 0.000 0.949 1111 T CA -0.493 61.778 62.100 0.284 0.000 1.101 1111 T CB 0.619 69.679 68.868 0.320 0.000 0.905 1111 T HN 0.706 nan 8.240 nan 0.000 0.516 1112 W N 3.521 124.911 121.300 0.151 0.000 2.601 1112 W HA 0.323 4.983 4.660 -0.000 0.000 0.292 1112 W C -0.068 176.521 176.519 0.117 0.000 1.153 1112 W CA -0.084 57.315 57.345 0.090 0.000 1.448 1112 W CB -0.169 29.349 29.460 0.096 0.000 1.113 1112 W HN 0.474 nan 8.180 nan 0.000 0.548 1113 S N 0.516 116.409 115.700 0.323 0.000 2.575 1113 S HA 0.352 4.822 4.470 -0.000 0.000 0.278 1113 S C -1.449 173.294 174.600 0.239 0.000 1.139 1113 S CA -0.623 57.692 58.200 0.192 0.000 0.954 1113 S CB 2.686 65.857 63.200 -0.049 0.000 1.054 1113 S HN 0.101 nan 8.310 nan 0.000 0.483 1114 E N 1.964 122.342 120.200 0.297 0.000 2.241 1114 E HA 0.496 4.846 4.350 -0.000 0.000 0.263 1114 E C -2.013 174.775 176.600 0.313 0.000 0.882 1114 E CA -0.589 55.970 56.400 0.266 0.000 0.769 1114 E CB 1.388 31.345 29.700 0.429 0.000 1.185 1114 E HN 0.733 nan 8.360 nan 0.000 0.415 1115 Y N 4.079 124.314 120.300 -0.108 0.000 2.457 1115 Y HA 0.419 4.968 4.550 -0.000 0.000 0.343 1115 Y C -1.889 173.822 175.900 -0.315 0.000 0.994 1115 Y CA -0.910 57.150 58.100 -0.067 0.000 1.031 1115 Y CB 1.335 39.803 38.460 0.013 0.000 1.246 1115 Y HN 0.504 nan 8.280 nan 0.000 0.449 1116 Y N 7.728 127.840 120.300 -0.313 0.000 2.721 1116 Y HA 0.293 4.843 4.550 -0.000 0.000 0.328 1116 Y C -1.808 173.710 175.900 -0.636 0.000 1.003 1116 Y CA -2.371 55.496 58.100 -0.389 0.000 1.275 1116 Y CB 0.931 39.322 38.460 -0.115 0.000 1.097 1116 Y HN 0.521 nan 8.280 nan 0.000 0.514 1117 P HA -0.169 nan 4.420 nan 0.000 0.223 1117 P C 0.688 177.916 177.300 -0.122 0.000 1.144 1117 P CA 1.359 64.112 63.100 -0.577 0.000 0.783 1117 P CB 0.496 31.980 31.700 -0.359 0.000 0.771 1118 A N -1.966 120.820 122.820 -0.057 0.000 2.631 1118 A HA 0.204 4.524 4.320 -0.000 0.000 0.294 1118 A C 0.077 177.677 177.584 0.027 0.000 1.156 1118 A CA -0.706 51.335 52.037 0.007 0.000 0.963 1118 A CB -0.935 18.056 19.000 -0.016 0.000 1.202 1118 A HN 0.025 nan 8.150 nan 0.000 0.523 1119 Y N 2.019 122.313 120.300 -0.010 0.000 2.903 1119 Y HA 0.054 4.604 4.550 -0.000 0.000 0.338 1119 Y C -0.670 175.223 175.900 -0.012 0.000 1.265 1119 Y CA 0.025 58.112 58.100 -0.022 0.000 1.532 1119 Y CB 0.765 39.245 38.460 0.034 0.000 1.293 1119 Y HN 0.308 nan 8.280 nan 0.000 0.609 1120 P HA -0.070 nan 4.420 nan 0.000 0.237 1120 P C 0.078 176.945 177.300 -0.722 0.000 1.178 1120 P CA 0.522 62.852 63.100 -1.283 0.000 0.766 1120 P CB 0.116 31.357 31.700 -0.766 0.000 0.876 1121 S N 0.638 116.117 115.700 -0.369 0.000 2.576 1121 S HA 0.163 4.633 4.470 -0.000 0.000 0.276 1121 S C 1.364 175.859 174.600 -0.176 0.000 1.339 1121 S CA 0.096 58.162 58.200 -0.223 0.000 1.039 1121 S CB 0.343 63.473 63.200 -0.118 0.000 0.902 1121 S HN 0.248 nan 8.310 nan 0.000 0.516 1122 T N 1.955 116.436 114.554 -0.122 0.000 3.107 1122 T HA 0.387 4.737 4.350 -0.000 0.000 0.249 1122 T C 0.680 175.433 174.700 0.088 0.000 1.096 1122 T CA 0.190 62.313 62.100 0.038 0.000 1.012 1122 T CB -0.271 68.597 68.868 -0.000 0.000 0.977 1122 T HN 0.803 nan 8.240 nan 0.000 0.527 1123 A N 0.876 123.703 122.820 0.011 0.000 2.520 1123 A HA 0.524 4.844 4.320 -0.000 0.000 0.245 1123 A C 1.701 179.282 177.584 -0.006 0.000 1.072 1123 A CA 0.249 52.287 52.037 0.001 0.000 0.761 1123 A CB -1.027 17.965 19.000 -0.014 0.000 1.004 1123 A HN 1.411 nan 8.150 nan 0.000 0.499 1124 G N 0.892 109.683 108.800 -0.014 0.000 2.179 1124 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.260 1124 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.260 1124 G C 0.553 175.402 174.900 -0.085 0.000 0.977 1124 G CA 0.246 45.325 45.100 -0.035 0.000 0.641 1124 G HN 2.139 nan 8.290 nan 0.000 0.533 1125 V N 2.682 122.530 119.914 -0.110 0.000 2.584 1125 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 1125 V C 1.015 177.009 176.094 -0.167 0.000 1.035 1125 V CA 1.435 63.559 62.300 -0.293 0.000 1.172 1125 V CB 0.534 32.125 31.823 -0.387 0.000 0.896 1125 V HN 1.183 nan 8.190 nan 0.000 0.486 1126 T N 5.855 120.325 114.554 -0.140 0.000 2.824 1126 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 1126 T C -0.802 173.933 174.700 0.059 0.000 0.995 1126 T CA -0.814 61.312 62.100 0.044 0.000 1.009 1126 T CB 1.570 70.517 68.868 0.131 0.000 0.955 1126 T HN 0.837 nan 8.240 nan 0.000 0.452 1127 L N 2.005 123.337 121.223 0.181 0.000 2.410 1127 L HA 0.736 5.076 4.340 -0.000 0.000 0.270 1127 L C -0.807 176.312 176.870 0.415 0.000 0.983 1127 L CA -0.271 54.700 54.840 0.219 0.000 0.822 1127 L CB 2.489 44.602 42.059 0.091 0.000 1.285 1127 L HN 0.826 nan 8.230 nan 0.000 0.409 1128 S N 5.255 121.185 115.700 0.384 0.000 2.478 1128 S HA 0.741 5.211 4.470 -0.000 0.000 0.312 1128 S C -0.800 174.138 174.600 0.563 0.000 1.094 1128 S CA -0.474 58.041 58.200 0.525 0.000 1.081 1128 S CB 0.958 64.371 63.200 0.356 0.000 1.007 1128 S HN 0.532 nan 8.310 nan 0.000 0.475 1129 L N 2.961 124.567 121.223 0.639 0.000 2.329 1129 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 1129 L C -0.033 177.148 176.870 0.518 0.000 1.014 1129 L CA -0.670 54.476 54.840 0.511 0.000 0.814 1129 L CB 1.989 44.308 42.059 0.434 0.000 1.257 1129 L HN 0.637 nan 8.230 nan 0.000 0.424 1130 S N 0.825 116.725 115.700 0.333 0.000 2.474 1130 S HA 0.618 5.088 4.470 -0.000 0.000 0.321 1130 S C -0.577 173.890 174.600 -0.221 0.000 1.080 1130 S CA -0.786 57.442 58.200 0.046 0.000 1.106 1130 S CB 0.942 64.063 63.200 -0.131 0.000 0.984 1130 S HN 0.540 nan 8.310 nan 0.000 0.464 1131 c N 3.364 121.747 118.600 -0.362 0.000 2.493 1131 c HA 0.838 5.408 4.570 -0.000 0.000 0.326 1131 c C -0.572 173.141 174.090 -0.629 0.000 1.200 1131 c CA -0.838 55.321 56.329 -0.283 0.000 1.739 1131 c CB -0.204 42.312 42.510 0.010 0.000 2.300 1131 c HN 0.864 nan 8.230 nan 0.000 0.500 1132 F N 0.812 120.765 119.950 0.004 0.000 2.577 1132 F HA 0.502 5.029 4.527 0.000 0.000 0.318 1132 F C 0.372 176.189 175.800 0.028 0.000 1.065 1132 F CA -0.888 57.109 58.000 -0.005 0.000 0.929 1132 F CB 0.935 39.914 39.000 -0.035 0.000 1.237 1132 F HN 0.628 nan 8.300 nan 0.000 0.468 1133 D N -0.218 120.312 120.400 0.217 0.000 2.440 1133 D HA 0.113 4.753 4.640 -0.000 0.000 0.269 1133 D C 1.293 177.678 176.300 0.141 0.000 1.249 1133 D CA -0.506 53.580 54.000 0.145 0.000 1.055 1133 D CB -0.095 40.770 40.800 0.107 0.000 1.104 1133 D HN 0.331 nan 8.370 nan 0.000 0.561 1134 V N -0.127 119.846 119.914 0.098 0.000 2.370 1134 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 1134 V C 0.791 176.932 176.094 0.079 0.000 1.068 1134 V CA 2.985 65.331 62.300 0.078 0.000 1.061 1134 V CB -0.730 31.127 31.823 0.058 0.000 0.656 1134 V HN 0.785 nan 8.190 nan 0.000 0.455 1135 D N -2.510 117.943 120.400 0.089 0.000 2.556 1135 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 1135 D C 1.634 177.996 176.300 0.104 0.000 1.296 1135 D CA 0.606 54.653 54.000 0.078 0.000 0.807 1135 D CB -0.236 40.598 40.800 0.056 0.000 1.084 1135 D HN 0.324 nan 8.370 nan 0.000 0.510 1136 G N 0.219 109.118 108.800 0.165 0.000 2.446 1136 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 1136 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 1136 G C 0.460 175.496 174.900 0.228 0.000 1.168 1136 G CA 0.523 45.770 45.100 0.246 0.000 0.771 1136 G HN 0.386 nan 8.290 nan 0.000 0.551 1137 Y N 1.071 121.287 120.300 -0.141 0.000 2.457 1137 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 1137 Y C 0.133 175.917 175.900 -0.193 0.000 1.240 1137 Y CA -0.018 57.722 58.100 -0.600 0.000 1.437 1137 Y CB 0.968 38.732 38.460 -1.160 0.000 1.328 1137 Y HN 0.104 nan 8.280 nan 0.000 0.588 1138 S N 1.926 116.860 115.700 -1.276 0.000 2.548 1138 S HA 0.256 4.726 4.470 -0.000 0.000 0.278 1138 S C -0.069 173.906 174.600 -1.042 0.000 1.150 1138 S CA -0.190 57.487 58.200 -0.872 0.000 0.907 1138 S CB 0.440 63.455 63.200 -0.308 0.000 1.108 1138 S HN 0.867 nan 8.310 nan 0.000 0.459 1139 S N 2.281 117.614 115.700 -0.613 0.000 2.528 1139 S HA 0.062 4.531 4.470 -0.000 0.000 0.219 1139 S C 1.356 175.988 174.600 0.053 0.000 0.985 1139 S CA 1.042 59.142 58.200 -0.166 0.000 0.914 1139 S CB -0.293 63.011 63.200 0.173 0.000 0.776 1139 S HN 0.936 nan 8.310 nan 0.000 0.526 1140 T N -1.511 113.000 114.554 -0.071 0.000 3.182 1140 T HA 0.468 4.818 4.350 -0.000 0.000 0.244 1140 T C 1.228 175.861 174.700 -0.112 0.000 0.981 1140 T CA 0.436 62.505 62.100 -0.053 0.000 1.182 1140 T CB -0.768 68.025 68.868 -0.126 0.000 1.043 1140 T HN 0.373 nan 8.240 nan 0.000 0.424 1141 G N 1.366 110.082 108.800 -0.140 0.000 2.510 1141 G HA2 0.607 4.567 3.960 -0.000 0.000 0.280 1141 G HA3 0.607 4.567 3.960 -0.000 0.000 0.280 1141 G C -0.001 174.785 174.900 -0.190 0.000 1.386 1141 G CA -0.470 44.546 45.100 -0.140 0.000 1.047 1141 G HN 0.789 nan 8.290 nan 0.000 0.527 1142 A N -1.373 121.348 122.820 -0.165 0.000 2.407 1142 A HA 0.534 4.854 4.320 -0.000 0.000 0.248 1142 A C -0.613 176.931 177.584 -0.068 0.000 1.082 1142 A CA -0.343 51.572 52.037 -0.204 0.000 0.785 1142 A CB -0.030 18.887 19.000 -0.138 0.000 1.020 1142 A HN 0.432 nan 8.150 nan 0.000 0.489 1143 Y N 0.298 120.565 120.300 -0.055 0.000 2.457 1143 Y HA 0.310 4.860 4.550 -0.000 0.000 0.341 1143 Y C 1.168 177.095 175.900 0.046 0.000 1.240 1143 Y CA -0.011 58.106 58.100 0.029 0.000 1.437 1143 Y CB 0.508 39.043 38.460 0.125 0.000 1.328 1143 Y HN 0.586 nan 8.280 nan 0.000 0.588 1144 R N 1.051 121.706 120.500 0.259 0.000 2.748 1144 R HA 0.480 4.820 4.340 -0.000 0.000 0.283 1144 R C -0.490 175.913 176.300 0.172 0.000 1.507 1144 R CA -0.275 55.924 56.100 0.164 0.000 1.666 1144 R CB 0.561 30.925 30.300 0.106 0.000 1.237 1144 R HN 0.912 nan 8.270 nan 0.000 0.633 1145 G N 1.083 110.002 108.800 0.197 0.000 2.798 1145 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.658 1145 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.658 1145 G C -0.485 174.505 174.900 0.150 0.000 1.148 1145 G CA -0.238 44.954 45.100 0.153 0.000 1.200 1145 G HN 0.451 nan 8.290 nan 0.000 0.519 1146 S N -0.023 115.756 115.700 0.131 0.000 2.685 1146 S HA 1.076 5.546 4.470 -0.000 0.000 0.282 1146 S C -0.111 174.534 174.600 0.075 0.000 1.159 1146 S CA 0.014 58.183 58.200 -0.052 0.000 0.833 1146 S CB 2.467 65.548 63.200 -0.198 0.000 1.151 1146 S HN 2.406 nan 8.310 nan 0.000 0.485 1147 A N 0.491 123.313 122.820 0.004 0.000 2.572 1147 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 1147 A C -1.418 176.400 177.584 0.389 0.000 1.072 1147 A CA -0.644 51.500 52.037 0.179 0.000 0.691 1147 A CB 1.179 20.272 19.000 0.155 0.000 1.291 1147 A HN 1.061 nan 8.150 nan 0.000 0.404 1148 H N 1.894 121.237 119.070 0.455 0.000 2.539 1148 H HA 0.691 5.247 4.556 -0.000 0.000 0.332 1148 H C -1.647 173.998 175.328 0.529 0.000 1.031 1148 H CA -0.716 55.701 56.048 0.614 0.000 1.206 1148 H CB 0.700 30.972 29.762 0.851 0.000 1.446 1148 H HN 0.545 nan 8.280 nan 0.000 0.496 1149 L N 6.174 127.670 121.223 0.455 0.000 2.356 1149 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 1149 L C -1.261 175.706 176.870 0.162 0.000 0.996 1149 L CA -0.947 53.926 54.840 0.056 0.000 0.822 1149 L CB 1.312 43.386 42.059 0.024 0.000 1.256 1149 L HN 0.622 nan 8.230 nan 0.000 0.413 1150 W N 2.607 123.689 121.300 -0.363 0.000 2.761 1150 W HA 0.865 5.524 4.660 -0.000 0.000 0.340 1150 W C -1.758 174.605 176.519 -0.260 0.000 1.072 1150 W CA -0.823 56.444 57.345 -0.131 0.000 1.215 1150 W CB 0.750 30.121 29.460 -0.148 0.000 1.420 1150 W HN 0.063 nan 8.180 nan 0.000 0.519 1151 F N 0.747 120.793 119.950 0.160 0.000 2.640 1151 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 1151 F C -0.120 175.729 175.800 0.083 0.000 1.077 1151 F CA -1.769 56.262 58.000 0.051 0.000 0.965 1151 F CB 2.137 41.148 39.000 0.019 0.000 1.351 1151 F HN 0.246 nan 8.300 nan 0.000 0.487 1152 T N 0.767 115.476 114.554 0.257 0.000 2.937 1152 T HA 0.316 4.666 4.350 -0.000 0.000 0.297 1152 T C -1.174 173.584 174.700 0.097 0.000 0.991 1152 T CA -0.684 61.500 62.100 0.141 0.000 0.990 1152 T CB 1.011 69.945 68.868 0.109 0.000 0.991 1152 T HN 0.636 nan 8.240 nan 0.000 0.440 1153 D N 2.287 122.716 120.400 0.048 0.000 2.800 1153 D HA -0.191 4.449 4.640 -0.000 0.000 0.232 1153 D C 1.245 177.564 176.300 0.033 0.000 1.137 1153 D CA 1.891 55.906 54.000 0.026 0.000 0.718 1153 D CB -1.201 39.614 40.800 0.024 0.000 1.084 1153 D HN 1.291 nan 8.370 nan 0.000 0.432 1154 G N -1.887 106.931 108.800 0.031 0.000 2.162 1154 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 1154 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 1154 G C 0.325 175.317 174.900 0.153 0.000 0.976 1154 G CA 0.411 45.508 45.100 -0.004 0.000 0.655 1154 G HN 0.606 nan 8.290 nan 0.000 0.533 1155 V N 1.226 121.275 119.914 0.226 0.000 2.417 1155 V HA 0.611 4.731 4.120 -0.000 0.000 0.291 1155 V C 0.589 176.791 176.094 0.179 0.000 1.024 1155 V CA -0.924 61.500 62.300 0.207 0.000 0.861 1155 V CB 1.700 33.568 31.823 0.074 0.000 0.985 1155 V HN 0.423 nan 8.190 nan 0.000 0.436 1156 L N 5.244 126.460 121.223 -0.012 0.000 2.534 1156 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 1156 L C 1.260 177.869 176.870 -0.435 0.000 1.178 1156 L CA 0.983 55.486 54.840 -0.562 0.000 0.907 1156 L CB 0.629 42.277 42.059 -0.684 0.000 1.164 1156 L HN 0.676 nan 8.230 nan 0.000 0.482 1157 Q N 4.027 123.504 119.800 -0.539 0.000 2.349 1157 Q HA 0.408 4.748 4.340 -0.000 0.000 0.209 1157 Q C 0.601 176.193 176.000 -0.681 0.000 0.920 1157 Q CA 0.787 56.342 55.803 -0.413 0.000 0.901 1157 Q CB 0.811 29.470 28.738 -0.131 0.000 1.021 1157 Q HN 0.835 nan 8.270 nan 0.000 0.519 1158 G N 0.540 108.493 108.800 -1.412 0.000 2.600 1158 G HA2 0.566 4.526 3.960 -0.000 0.000 0.293 1158 G HA3 0.566 4.526 3.960 -0.000 0.000 0.293 1158 G C -1.644 172.113 174.900 -1.904 0.000 1.408 1158 G CA -0.666 43.465 45.100 -1.616 0.000 0.782 1158 G HN 0.043 nan 8.290 nan 0.000 0.482 1159 K N -1.173 118.501 120.400 -1.210 0.000 2.579 1159 K HA 0.843 5.163 4.320 -0.000 0.000 0.284 1159 K C -1.209 175.404 176.600 0.022 0.000 0.990 1159 K CA -1.170 54.792 56.287 -0.542 0.000 0.880 1159 K CB 2.653 34.870 32.500 -0.471 0.000 1.488 1159 K HN 0.766 nan 8.250 nan 0.000 0.425 1160 R N 1.050 121.715 120.500 0.275 0.000 2.633 1160 R HA 0.113 4.453 4.340 -0.000 0.000 0.255 1160 R C -1.984 174.034 176.300 -0.470 0.000 1.106 1160 R CA -0.367 55.729 56.100 -0.008 0.000 0.959 1160 R CB 2.017 32.295 30.300 -0.037 0.000 1.259 1160 R HN 0.924 nan 8.270 nan 0.000 0.453 1161 Q N 2.777 121.988 119.800 -0.983 0.000 2.451 1161 Q HA 0.591 4.931 4.340 -0.000 0.000 0.281 1161 Q C -1.602 173.811 176.000 -0.979 0.000 1.099 1161 Q CA -0.642 54.531 55.803 -1.051 0.000 0.806 1161 Q CB 1.844 29.679 28.738 -1.505 0.000 1.419 1161 Q HN 0.459 nan 8.270 nan 0.000 0.427 1162 W N 1.539 122.747 121.300 -0.153 0.000 2.715 1162 W HA 0.296 4.956 4.660 -0.000 0.000 0.331 1162 W C -0.747 175.742 176.519 -0.051 0.000 1.031 1162 W CA -0.458 56.850 57.345 -0.061 0.000 1.237 1162 W CB 1.635 31.107 29.460 0.020 0.000 1.378 1162 W HN 0.924 nan 8.180 nan 0.000 0.454 1163 D N 1.640 122.118 120.400 0.130 0.000 2.837 1163 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 1163 D C -0.161 176.165 176.300 0.044 0.000 1.152 1163 D CA 1.031 55.083 54.000 0.086 0.000 0.736 1163 D CB -1.494 39.383 40.800 0.128 0.000 1.084 1163 D HN 0.267 nan 8.370 nan 0.000 0.429 1164 L N 0.216 121.426 121.223 -0.021 0.000 2.371 1164 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 1164 L C 1.216 178.081 176.870 -0.009 0.000 1.124 1164 L CA -0.635 54.191 54.840 -0.024 0.000 0.816 1164 L CB 1.375 43.377 42.059 -0.096 0.000 1.129 1164 L HN -0.061 nan 8.230 nan 0.000 0.448 1165 V N 0.000 119.924 119.914 0.016 0.000 2.409 1165 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1165 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1165 V CB 0.000 31.838 31.823 0.026 0.000 1.184 1165 V HN 0.000 nan 8.190 nan 0.000 0.556