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_D 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 0.000 177.587 177.584 0.004 0.000 1.274 1001 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1001 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1002 G N -0.819 107.982 108.800 0.002 0.000 2.828 1002 G HA2 0.242 4.202 3.960 -0.000 0.000 0.463 1002 G HA3 0.242 4.202 3.960 -0.000 0.000 0.463 1002 G C 0.366 175.269 174.900 0.004 0.000 1.394 1002 G CA -0.030 45.073 45.100 0.005 0.000 0.862 1002 G HN 1.951 nan 8.290 nan 0.000 0.540 1003 V N -1.821 118.098 119.914 0.008 0.000 3.641 1003 V HA 0.766 4.886 4.120 -0.000 0.000 0.286 1003 V C 1.339 177.445 176.094 0.021 0.000 1.027 1003 V CA 0.408 62.707 62.300 -0.001 0.000 1.032 1003 V CB 0.977 32.804 31.823 0.006 0.000 1.238 1003 V HN 1.666 nan 8.190 nan 0.000 0.439 1004 M N 2.866 122.475 119.600 0.015 0.000 2.239 1004 M HA 0.469 4.949 4.480 -0.000 0.000 0.348 1004 M C 0.069 176.419 176.300 0.084 0.000 1.239 1004 M CA 0.987 56.318 55.300 0.052 0.000 1.114 1004 M CB 0.141 32.761 32.600 0.034 0.000 1.641 1004 M HN 1.286 nan 8.290 nan 0.000 0.453 1005 T N 1.068 115.682 114.554 0.101 0.000 2.838 1005 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 1005 T C 0.812 175.587 174.700 0.125 0.000 1.113 1005 T CA -0.541 61.618 62.100 0.099 0.000 1.008 1005 T CB 1.107 70.016 68.868 0.068 0.000 1.259 1005 T HN 0.639 nan 8.240 nan 0.000 0.520 1006 G N 0.034 108.892 108.800 0.095 0.000 2.422 1006 G HA2 0.071 4.031 3.960 -0.000 0.000 0.218 1006 G HA3 0.071 4.031 3.960 -0.000 0.000 0.218 1006 G C 1.671 176.675 174.900 0.174 0.000 1.146 1006 G CA 0.922 46.091 45.100 0.116 0.000 0.769 1006 G HN 1.141 nan 8.290 nan 0.000 0.547 1007 A N 1.073 123.960 122.820 0.112 0.000 1.883 1007 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 1007 A C 2.309 179.958 177.584 0.108 0.000 1.186 1007 A CA 2.054 54.147 52.037 0.093 0.000 0.624 1007 A CB -0.415 18.618 19.000 0.055 0.000 0.822 1007 A HN 0.380 nan 8.150 nan 0.000 0.444 1008 K N -1.669 118.802 120.400 0.118 0.000 2.057 1008 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 1008 K C 1.801 178.497 176.600 0.161 0.000 1.049 1008 K CA 1.547 57.900 56.287 0.110 0.000 0.931 1008 K CB -0.365 32.201 32.500 0.110 0.000 0.714 1008 K HN 0.496 nan 8.250 nan 0.000 0.440 1009 F N 2.195 122.204 119.950 0.099 0.000 2.095 1009 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 1009 F C 2.165 178.024 175.800 0.100 0.000 1.104 1009 F CA 1.714 59.808 58.000 0.157 0.000 1.232 1009 F CB -0.507 38.565 39.000 0.119 0.000 0.987 1009 F HN -0.079 nan 8.300 nan 0.000 0.475 1010 T N -0.219 114.442 114.554 0.178 0.000 2.833 1010 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 1010 T C 1.897 176.572 174.700 -0.042 0.000 1.054 1010 T CA 1.535 63.669 62.100 0.056 0.000 1.135 1010 T CB -0.333 68.607 68.868 0.120 0.000 0.869 1010 T HN 0.415 nan 8.240 nan 0.000 0.466 1011 Q N -0.036 119.747 119.800 -0.028 0.000 2.119 1011 Q HA 0.030 4.370 4.340 -0.000 0.000 0.201 1011 Q C 0.480 176.404 176.000 -0.126 0.000 0.972 1011 Q CA 0.643 56.414 55.803 -0.054 0.000 0.847 1011 Q CB -0.131 28.589 28.738 -0.030 0.000 0.903 1011 Q HN 0.494 nan 8.270 nan 0.000 0.433 1012 I N 2.328 122.775 120.570 -0.204 0.000 2.648 1012 I HA -0.080 4.090 4.170 -0.000 0.000 0.284 1012 I C 0.061 175.964 176.117 -0.356 0.000 1.153 1012 I CA 0.153 61.253 61.300 -0.333 0.000 1.426 1012 I CB 0.583 38.254 38.000 -0.548 0.000 1.381 1012 I HN 0.223 nan 8.210 nan 0.000 0.571 1013 Q N 5.423 125.039 119.800 -0.306 0.000 2.351 1013 Q HA 0.472 4.812 4.340 -0.000 0.000 0.273 1013 Q C -0.778 175.046 176.000 -0.294 0.000 1.077 1013 Q CA -0.923 54.737 55.803 -0.237 0.000 0.843 1013 Q CB 1.820 30.510 28.738 -0.080 0.000 1.367 1013 Q HN 0.328 nan 8.270 nan 0.000 0.449 1014 F N 0.327 120.190 119.950 -0.145 0.000 2.518 1014 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 1014 F C 1.632 177.321 175.800 -0.184 0.000 1.118 1014 F CA 1.950 59.820 58.000 -0.217 0.000 1.287 1014 F CB 0.494 39.384 39.000 -0.184 0.000 1.132 1014 F HN 0.837 nan 8.300 nan 0.000 0.587 1015 G N 2.251 110.947 108.800 -0.174 0.000 2.234 1015 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 1015 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 1015 G C 0.265 175.154 174.900 -0.018 0.000 0.997 1015 G CA -0.306 44.787 45.100 -0.011 0.000 0.623 1015 G HN 0.475 nan 8.290 nan 0.000 0.514 1016 M N 2.424 121.970 119.600 -0.091 0.000 2.243 1016 M HA 0.397 4.877 4.480 -0.000 0.000 0.341 1016 M C 1.569 177.891 176.300 0.038 0.000 1.130 1016 M CA 0.720 55.986 55.300 -0.057 0.000 1.162 1016 M CB 0.637 33.156 32.600 -0.135 0.000 1.497 1016 M HN 0.482 nan 8.290 nan 0.000 0.456 1017 T N -0.433 114.171 114.554 0.083 0.000 2.754 1017 T HA 0.269 4.619 4.350 -0.000 0.000 0.286 1017 T C 1.013 175.841 174.700 0.212 0.000 0.997 1017 T CA -0.513 61.683 62.100 0.161 0.000 0.982 1017 T CB 0.829 69.734 68.868 0.062 0.000 1.027 1017 T HN 0.682 nan 8.240 nan 0.000 0.529 1018 R N -0.079 120.465 120.500 0.074 0.000 2.081 1018 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 1018 R C 2.664 178.943 176.300 -0.036 0.000 1.131 1018 R CA 1.488 57.522 56.100 -0.109 0.000 0.960 1018 R CB -0.480 29.567 30.300 -0.423 0.000 0.856 1018 R HN 0.647 nan 8.270 nan 0.000 0.436 1019 Q N 1.225 121.002 119.800 -0.039 0.000 2.096 1019 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 1019 Q C 1.929 177.912 176.000 -0.028 0.000 0.982 1019 Q CA 1.803 57.587 55.803 -0.032 0.000 0.850 1019 Q CB -0.061 28.661 28.738 -0.026 0.000 0.901 1019 Q HN 0.368 nan 8.270 nan 0.000 0.422 1020 Q N -1.080 118.706 119.800 -0.023 0.000 2.124 1020 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 1020 Q C 2.071 178.022 176.000 -0.082 0.000 0.977 1020 Q CA 1.635 57.411 55.803 -0.045 0.000 0.850 1020 Q CB 0.017 28.727 28.738 -0.046 0.000 0.901 1020 Q HN 0.278 nan 8.270 nan 0.000 0.429 1021 V N 0.956 120.815 119.914 -0.090 0.000 2.307 1021 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 1021 V C 2.178 178.215 176.094 -0.096 0.000 1.045 1021 V CA 1.490 63.681 62.300 -0.181 0.000 1.024 1021 V CB -0.502 31.203 31.823 -0.197 0.000 0.651 1021 V HN 0.321 nan 8.190 nan 0.000 0.449 1022 L N -0.160 121.040 121.223 -0.038 0.000 2.046 1022 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 1022 L C 2.410 179.267 176.870 -0.021 0.000 1.077 1022 L CA 1.569 56.400 54.840 -0.015 0.000 0.747 1022 L CB -0.840 41.211 42.059 -0.014 0.000 0.896 1022 L HN 0.327 nan 8.230 nan 0.000 0.432 1023 D N 0.306 120.688 120.400 -0.030 0.000 2.123 1023 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 1023 D C 2.286 178.570 176.300 -0.027 0.000 0.992 1023 D CA 1.412 55.396 54.000 -0.026 0.000 0.833 1023 D CB -0.041 40.742 40.800 -0.027 0.000 0.954 1023 D HN 0.349 nan 8.370 nan 0.000 0.455 1024 I N 0.861 121.405 120.570 -0.043 0.000 2.233 1024 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 1024 I C 2.464 178.572 176.117 -0.014 0.000 1.093 1024 I CA 0.844 62.121 61.300 -0.039 0.000 1.380 1024 I CB -0.151 37.805 38.000 -0.074 0.000 1.067 1024 I HN -0.089 nan 8.210 nan 0.000 0.413 1025 A N 0.414 123.229 122.820 -0.009 0.000 1.929 1025 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 1025 A C 1.338 178.937 177.584 0.024 0.000 1.176 1025 A CA 1.175 53.235 52.037 0.038 0.000 0.628 1025 A CB -0.601 18.453 19.000 0.090 0.000 0.816 1025 A HN 0.569 nan 8.150 nan 0.000 0.444 1026 G N -2.222 106.582 108.800 0.008 0.000 3.373 1026 G HA2 0.322 4.282 3.960 -0.000 0.000 0.685 1026 G HA3 0.322 4.282 3.960 -0.000 0.000 0.685 1026 G C 0.614 175.513 174.900 -0.003 0.000 1.166 1026 G CA 0.224 45.324 45.100 -0.000 0.000 1.063 1026 G HN 1.284 nan 8.290 nan 0.000 0.481 1027 A N 1.662 124.479 122.820 -0.006 0.000 1.915 1027 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 1027 A C 2.167 179.744 177.584 -0.012 0.000 1.198 1027 A CA 2.637 54.670 52.037 -0.007 0.000 0.647 1027 A CB -0.321 18.673 19.000 -0.009 0.000 0.825 1027 A HN 1.377 nan 8.150 nan 0.000 0.456 1028 E N 0.537 120.727 120.200 -0.017 0.000 2.267 1028 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 1028 E C 1.504 178.078 176.600 -0.045 0.000 0.998 1028 E CA 1.412 57.797 56.400 -0.025 0.000 0.830 1028 E CB -0.274 29.412 29.700 -0.024 0.000 0.751 1028 E HN 0.691 nan 8.360 nan 0.000 0.491 1029 N N -0.971 117.700 118.700 -0.047 0.000 2.424 1029 N HA -0.004 4.736 4.740 -0.000 0.000 0.178 1029 N C -0.071 175.388 175.510 -0.085 0.000 1.060 1029 N CA 0.456 53.457 53.050 -0.082 0.000 0.901 1029 N CB 0.117 38.566 38.487 -0.064 0.000 0.979 1029 N HN 0.142 nan 8.380 nan 0.000 0.451 1030 c N 0.979 119.557 118.600 -0.037 0.000 2.407 1030 c HA 0.635 5.205 4.570 -0.000 0.000 0.366 1030 c C 0.434 174.524 174.090 -0.000 0.000 1.213 1030 c CA -0.871 55.447 56.329 -0.019 0.000 2.011 1030 c CB 1.473 44.003 42.510 0.034 0.000 2.306 1030 c HN 0.429 nan 8.230 nan 0.000 0.527 1031 E N -0.595 119.615 120.200 0.016 0.000 2.430 1031 E HA 0.693 5.043 4.350 -0.000 0.000 0.279 1031 E C -1.349 175.287 176.600 0.060 0.000 1.003 1031 E CA -0.446 55.979 56.400 0.042 0.000 0.801 1031 E CB 1.865 31.609 29.700 0.072 0.000 1.313 1031 E HN 0.563 nan 8.360 nan 0.000 0.459 1032 T N -0.716 113.889 114.554 0.084 0.000 2.812 1032 T HA 0.667 5.017 4.350 -0.000 0.000 0.294 1032 T C 0.146 174.924 174.700 0.131 0.000 1.159 1032 T CA 0.611 62.777 62.100 0.110 0.000 1.008 1032 T CB 1.060 69.959 68.868 0.051 0.000 1.289 1032 T HN 1.385 nan 8.240 nan 0.000 0.514 1033 G N 0.410 109.289 108.800 0.132 0.000 2.645 1033 G HA2 0.276 4.236 3.960 -0.000 0.000 0.246 1033 G HA3 0.276 4.236 3.960 -0.000 0.000 0.246 1033 G C 0.995 175.964 174.900 0.115 0.000 1.322 1033 G CA 0.493 45.651 45.100 0.097 0.000 0.898 1033 G HN 2.312 nan 8.290 nan 0.000 0.573 1034 G N -1.708 107.123 108.800 0.052 0.000 2.596 1034 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.304 1034 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.304 1034 G C 1.591 176.446 174.900 -0.074 0.000 1.189 1034 G CA 1.854 46.962 45.100 0.014 0.000 0.986 1034 G HN 2.172 nan 8.290 nan 0.000 0.548 1035 S N 0.502 116.083 115.700 -0.199 0.000 2.522 1035 S HA 0.236 4.706 4.470 -0.000 0.000 0.227 1035 S C 1.263 175.445 174.600 -0.696 0.000 0.986 1035 S CA 1.504 59.394 58.200 -0.517 0.000 0.929 1035 S CB -0.122 62.594 63.200 -0.805 0.000 0.769 1035 S HN 0.427 nan 8.310 nan 0.000 0.529 1036 F N 1.531 121.433 119.950 -0.080 0.000 2.684 1036 F HA 0.398 4.925 4.527 -0.000 0.000 0.298 1036 F C 1.699 177.498 175.800 -0.001 0.000 1.120 1036 F CA -0.311 57.658 58.000 -0.052 0.000 1.332 1036 F CB -0.566 38.410 39.000 -0.041 0.000 0.986 1036 F HN 0.225 nan 8.300 nan 0.000 0.524 1037 G N 2.104 110.955 108.800 0.085 0.000 2.652 1037 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.318 1037 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.318 1037 G C 0.563 175.527 174.900 0.107 0.000 1.295 1037 G CA 0.941 46.087 45.100 0.075 0.000 0.999 1037 G HN 0.481 nan 8.290 nan 0.000 0.548 1038 D N 0.249 120.714 120.400 0.108 0.000 2.395 1038 D HA 0.444 5.084 4.640 -0.000 0.000 0.226 1038 D C 1.010 177.407 176.300 0.162 0.000 1.146 1038 D CA 0.608 54.666 54.000 0.096 0.000 0.830 1038 D CB 0.187 41.028 40.800 0.069 0.000 0.958 1038 D HN 0.411 nan 8.370 nan 0.000 0.501 1039 S N -0.289 115.553 115.700 0.236 0.000 2.669 1039 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 1039 S C 0.299 175.084 174.600 0.309 0.000 1.225 1039 S CA -0.689 57.724 58.200 0.356 0.000 0.991 1039 S CB 1.013 64.400 63.200 0.312 0.000 0.987 1039 S HN 0.176 nan 8.310 nan 0.000 0.552 1040 I N 1.666 122.485 120.570 0.414 0.000 2.389 1040 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 1040 I C -0.758 175.504 176.117 0.242 0.000 0.999 1040 I CA -0.433 61.056 61.300 0.315 0.000 1.129 1040 I CB 1.356 39.603 38.000 0.412 0.000 1.288 1040 I HN 0.610 nan 8.210 nan 0.000 0.444 1041 H N 5.564 124.562 119.070 -0.120 0.000 2.476 1041 H HA 0.527 5.083 4.556 -0.000 0.000 0.328 1041 H C -1.326 173.908 175.328 -0.158 0.000 1.073 1041 H CA -0.310 55.533 56.048 -0.342 0.000 1.229 1041 H CB 1.175 30.228 29.762 -1.181 0.000 1.432 1041 H HN 0.609 nan 8.280 nan 0.000 0.477 1042 c N 6.297 124.657 118.600 -0.399 0.000 2.369 1042 c HA 0.495 5.065 4.570 -0.000 0.000 0.322 1042 c C 0.020 173.901 174.090 -0.348 0.000 1.258 1042 c CA -0.990 55.194 56.329 -0.243 0.000 1.487 1042 c CB 0.630 43.148 42.510 0.013 0.000 2.165 1042 c HN 0.839 nan 8.230 nan 0.000 0.483 1043 R N 1.460 121.758 120.500 -0.336 0.000 2.410 1043 R HA 0.557 4.897 4.340 -0.000 0.000 0.288 1043 R C 0.756 176.901 176.300 -0.258 0.000 1.051 1043 R CA -0.021 55.846 56.100 -0.388 0.000 1.021 1043 R CB 1.095 30.989 30.300 -0.677 0.000 1.032 1043 R HN 0.938 nan 8.270 nan 0.000 0.481 1044 G N 1.163 109.852 108.800 -0.184 0.000 3.019 1044 G HA2 0.122 4.082 3.960 -0.000 0.000 0.152 1044 G HA3 0.122 4.082 3.960 -0.000 0.000 0.152 1044 G C -0.407 174.491 174.900 -0.003 0.000 1.320 1044 G CA -0.460 44.608 45.100 -0.052 0.000 1.013 1044 G HN 0.730 nan 8.290 nan 0.000 0.593 1045 H N -0.120 118.974 119.070 0.040 0.000 2.679 1045 H HA 0.559 5.115 4.556 -0.000 0.000 0.369 1045 H C 0.423 175.853 175.328 0.171 0.000 1.178 1045 H CA -0.254 55.846 56.048 0.086 0.000 1.419 1045 H CB 0.200 29.981 29.762 0.032 0.000 1.458 1045 H HN 0.501 nan 8.280 nan 0.000 0.605 1046 A N 0.926 123.852 122.820 0.178 0.000 2.540 1046 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 1046 A C 0.172 177.653 177.584 -0.172 0.000 1.061 1046 A CA 0.306 52.282 52.037 -0.102 0.000 0.758 1046 A CB -0.644 18.294 19.000 -0.103 0.000 0.991 1046 A HN 1.097 nan 8.150 nan 0.000 0.502 1047 A N 2.632 125.278 122.820 -0.289 0.000 2.550 1047 A HA 0.679 4.999 4.320 -0.000 0.000 0.282 1047 A C 0.681 178.158 177.584 -0.179 0.000 1.071 1047 A CA 0.514 52.434 52.037 -0.196 0.000 0.838 1047 A CB 0.079 18.950 19.000 -0.214 0.000 1.361 1047 A HN 2.915 nan 8.150 nan 0.000 0.408 1048 G N 2.143 110.854 108.800 -0.149 0.000 2.566 1048 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 1048 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 1048 G C 0.602 175.423 174.900 -0.131 0.000 1.225 1048 G CA 0.720 45.747 45.100 -0.122 0.000 0.966 1048 G HN 0.688 nan 8.290 nan 0.000 0.560 1049 D N -1.187 119.165 120.400 -0.080 0.000 2.178 1049 D HA 0.023 4.663 4.640 -0.000 0.000 0.201 1049 D C 1.244 177.524 176.300 -0.033 0.000 0.980 1049 D CA 1.935 55.903 54.000 -0.054 0.000 0.842 1049 D CB 0.082 40.869 40.800 -0.022 0.000 0.948 1049 D HN 0.295 nan 8.370 nan 0.000 0.472 1050 Y N -1.189 118.983 120.300 -0.213 0.000 3.267 1050 Y HA 0.325 4.875 4.550 -0.000 0.000 0.326 1050 Y C -0.575 175.051 175.900 -0.456 0.000 1.464 1050 Y CA -0.914 57.051 58.100 -0.225 0.000 0.870 1050 Y CB 0.367 38.850 38.460 0.038 0.000 1.253 1050 Y HN -0.283 nan 8.280 nan 0.000 0.792 1051 Y N -0.797 119.275 120.300 -0.381 0.000 2.669 1051 Y HA 0.694 5.244 4.550 -0.000 0.000 0.335 1051 Y C -0.019 175.763 175.900 -0.197 0.000 1.116 1051 Y CA -1.584 56.283 58.100 -0.388 0.000 1.081 1051 Y CB 0.442 38.579 38.460 -0.539 0.000 1.297 1051 Y HN 0.539 nan 8.280 nan 0.000 0.484 1052 A N 0.749 123.445 122.820 -0.207 0.000 2.346 1052 A HA 0.599 4.919 4.320 -0.000 0.000 0.252 1052 A C -1.238 176.336 177.584 -0.016 0.000 1.089 1052 A CA 0.121 52.032 52.037 -0.211 0.000 0.797 1052 A CB -0.262 18.473 19.000 -0.442 0.000 1.047 1052 A HN 0.901 nan 8.150 nan 0.000 0.494 1053 Y N -3.393 116.847 120.300 -0.100 0.000 2.741 1053 Y HA 0.674 5.224 4.550 -0.000 0.000 0.339 1053 Y C -0.651 175.154 175.900 -0.158 0.000 1.226 1053 Y CA -0.855 57.149 58.100 -0.158 0.000 1.072 1053 Y CB 0.542 38.937 38.460 -0.109 0.000 1.331 1053 Y HN 1.207 nan 8.280 nan 0.000 0.453 1054 A N 0.767 123.566 122.820 -0.034 0.000 2.454 1054 A HA 0.885 5.205 4.320 -0.000 0.000 0.302 1054 A C -1.293 176.204 177.584 -0.145 0.000 1.079 1054 A CA -0.780 51.159 52.037 -0.162 0.000 0.731 1054 A CB 1.785 20.686 19.000 -0.165 0.000 1.299 1054 A HN 0.829 nan 8.150 nan 0.000 0.413 1055 T N 1.469 115.878 114.554 -0.242 0.000 2.928 1055 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 1055 T C -1.451 173.044 174.700 -0.342 0.000 1.000 1055 T CA 0.039 62.072 62.100 -0.112 0.000 0.989 1055 T CB 0.325 69.336 68.868 0.239 0.000 1.005 1055 T HN 0.343 nan 8.240 nan 0.000 0.442 1056 F N 1.665 121.717 119.950 0.170 0.000 2.426 1056 F HA 0.637 5.164 4.527 -0.000 0.000 0.348 1056 F C 0.965 176.794 175.800 0.048 0.000 1.124 1056 F CA -0.860 57.159 58.000 0.031 0.000 1.008 1056 F CB 1.520 40.490 39.000 -0.050 0.000 1.139 1056 F HN 0.659 nan 8.300 nan 0.000 0.452 1057 G N 2.336 111.196 108.800 0.101 0.000 2.425 1057 G HA2 0.601 4.561 3.960 -0.000 0.000 0.302 1057 G HA3 0.601 4.561 3.960 -0.000 0.000 0.302 1057 G C -1.460 173.379 174.900 -0.102 0.000 1.159 1057 G CA -0.242 44.931 45.100 0.121 0.000 0.865 1057 G HN 0.365 nan 8.290 nan 0.000 0.515 1058 F N -0.873 119.153 119.950 0.127 0.000 2.598 1058 F HA 0.362 4.889 4.527 -0.000 0.000 0.327 1058 F C 1.865 177.731 175.800 0.110 0.000 1.057 1058 F CA -0.467 57.590 58.000 0.094 0.000 0.957 1058 F CB 2.046 41.087 39.000 0.068 0.000 1.278 1058 F HN 0.549 nan 8.300 nan 0.000 0.484 1059 T N -2.606 112.107 114.554 0.265 0.000 2.977 1059 T HA 0.114 4.464 4.350 -0.000 0.000 0.271 1059 T C 0.465 175.285 174.700 0.200 0.000 1.105 1059 T CA 1.086 63.317 62.100 0.219 0.000 1.116 1059 T CB -0.442 68.545 68.868 0.198 0.000 0.878 1059 T HN 0.687 nan 8.240 nan 0.000 0.509 1060 S N -1.145 114.679 115.700 0.207 0.000 2.660 1060 S HA 0.666 5.136 4.470 -0.000 0.000 0.264 1060 S C 0.767 175.434 174.600 0.112 0.000 1.131 1060 S CA -0.417 57.869 58.200 0.143 0.000 0.846 1060 S CB 0.773 64.038 63.200 0.109 0.000 1.151 1060 S HN 0.359 nan 8.310 nan 0.000 0.486 1061 A N 0.337 123.195 122.820 0.064 0.000 2.123 1061 A HA 0.705 5.025 4.320 -0.000 0.000 0.214 1061 A C 1.385 178.961 177.584 -0.013 0.000 1.152 1061 A CA 0.816 52.864 52.037 0.019 0.000 0.728 1061 A CB -1.336 17.676 19.000 0.020 0.000 0.814 1061 A HN 1.778 nan 8.150 nan 0.000 0.464 1062 A N -0.671 122.155 122.820 0.011 0.000 2.547 1062 A HA 0.412 4.732 4.320 -0.000 0.000 0.233 1062 A C 1.581 179.146 177.584 -0.032 0.000 1.067 1062 A CA 0.404 52.441 52.037 0.000 0.000 0.763 1062 A CB -0.016 18.999 19.000 0.025 0.000 1.007 1062 A HN 1.226 nan 8.150 nan 0.000 0.506 1063 A N 0.859 123.657 122.820 -0.037 0.000 2.067 1063 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 1063 A C 1.318 178.881 177.584 -0.036 0.000 1.158 1063 A CA 1.744 53.745 52.037 -0.060 0.000 0.661 1063 A CB -0.371 18.604 19.000 -0.043 0.000 0.801 1063 A HN 0.902 nan 8.150 nan 0.000 0.452 1064 D N -0.388 120.014 120.400 0.003 0.000 2.342 1064 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 1064 D C 0.600 176.946 176.300 0.076 0.000 1.101 1064 D CA 0.384 54.404 54.000 0.033 0.000 0.837 1064 D CB -0.575 40.246 40.800 0.034 0.000 0.938 1064 D HN 0.326 nan 8.370 nan 0.000 0.508 1065 A N 0.775 123.648 122.820 0.089 0.000 2.429 1065 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 1065 A C 0.543 178.299 177.584 0.287 0.000 1.088 1065 A CA -0.148 51.996 52.037 0.179 0.000 0.784 1065 A CB 0.495 19.614 19.000 0.198 0.000 1.038 1065 A HN 0.105 nan 8.150 nan 0.000 0.501 1066 K N 0.327 120.880 120.400 0.255 0.000 2.281 1066 K HA 0.485 4.805 4.320 -0.000 0.000 0.242 1066 K C -0.972 175.547 176.600 -0.135 0.000 0.971 1066 K CA -0.875 55.480 56.287 0.113 0.000 0.834 1066 K CB 1.481 34.007 32.500 0.043 0.000 1.181 1066 K HN 0.316 nan 8.250 nan 0.000 0.435 1067 V N 3.051 122.710 119.914 -0.425 0.000 2.485 1067 V HA -0.054 4.066 4.120 -0.000 0.000 0.287 1067 V C 0.638 176.461 176.094 -0.450 0.000 1.022 1067 V CA 0.415 62.291 62.300 -0.706 0.000 1.067 1067 V CB 0.074 31.497 31.823 -0.666 0.000 0.967 1067 V HN 0.860 nan 8.190 nan 0.000 0.479 1068 D N 1.862 122.142 120.400 -0.199 0.000 2.503 1068 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 1068 D C 0.261 176.890 176.300 0.548 0.000 1.183 1068 D CA 0.223 54.277 54.000 0.089 0.000 0.827 1068 D CB 0.602 41.480 40.800 0.129 0.000 1.034 1068 D HN 0.584 nan 8.370 nan 0.000 0.510 1069 S N -0.981 114.976 115.700 0.429 0.000 2.548 1069 S HA 0.569 5.039 4.470 -0.000 0.000 0.278 1069 S C -1.366 173.384 174.600 0.251 0.000 1.150 1069 S CA -1.013 57.499 58.200 0.521 0.000 0.907 1069 S CB 2.002 65.421 63.200 0.364 0.000 1.108 1069 S HN 0.026 nan 8.310 nan 0.000 0.459 1070 K N 1.693 122.261 120.400 0.281 0.000 2.378 1070 K HA 0.802 5.122 4.320 -0.000 0.000 0.252 1070 K C -1.157 175.628 176.600 0.308 0.000 0.931 1070 K CA -0.776 55.610 56.287 0.166 0.000 0.794 1070 K CB 2.305 34.759 32.500 -0.075 0.000 1.181 1070 K HN 0.651 nan 8.250 nan 0.000 0.425 1071 S N 1.766 117.608 115.700 0.238 0.000 2.546 1071 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 1071 S C -1.652 172.999 174.600 0.085 0.000 1.121 1071 S CA -0.921 57.426 58.200 0.245 0.000 0.887 1071 S CB 1.969 65.288 63.200 0.198 0.000 1.094 1071 S HN 0.650 nan 8.310 nan 0.000 0.474 1072 Q N 0.341 120.126 119.800 -0.025 0.000 2.527 1072 Q HA 0.647 4.987 4.340 -0.000 0.000 0.280 1072 Q C -1.961 173.793 176.000 -0.411 0.000 0.977 1072 Q CA -0.691 54.852 55.803 -0.434 0.000 0.837 1072 Q CB 1.078 29.232 28.738 -0.974 0.000 1.454 1072 Q HN 0.514 nan 8.270 nan 0.000 0.387 1073 E N 1.090 120.878 120.200 -0.686 0.000 2.263 1073 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 1073 E C -1.072 175.337 176.600 -0.318 0.000 0.884 1073 E CA -0.837 55.268 56.400 -0.492 0.000 0.766 1073 E CB 1.452 30.838 29.700 -0.523 0.000 1.196 1073 E HN 0.737 nan 8.360 nan 0.000 0.416 1074 K N 1.634 122.002 120.400 -0.053 0.000 3.281 1074 K HA -0.211 4.109 4.320 -0.000 0.000 0.295 1074 K C 0.618 177.288 176.600 0.117 0.000 1.233 1074 K CA 0.462 56.806 56.287 0.095 0.000 0.866 1074 K CB -1.238 31.237 32.500 -0.042 0.000 1.265 1074 K HN 0.570 nan 8.250 nan 0.000 0.482 1075 L N -0.141 121.068 121.223 -0.022 0.000 2.609 1075 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 1075 L C 0.547 177.400 176.870 -0.028 0.000 1.087 1075 L CA 0.145 54.972 54.840 -0.022 0.000 0.874 1075 L CB 0.382 42.332 42.059 -0.182 0.000 1.114 1075 L HN 0.101 nan 8.230 nan 0.000 0.488 1076 L N -0.165 121.010 121.223 -0.080 0.000 2.408 1076 L HA 0.669 5.009 4.340 -0.000 0.000 0.268 1076 L C -0.434 176.232 176.870 -0.342 0.000 0.986 1076 L CA -0.518 54.244 54.840 -0.130 0.000 0.820 1076 L CB 2.126 44.120 42.059 -0.108 0.000 1.303 1076 L HN -0.137 nan 8.230 nan 0.000 0.411 1077 A N 3.986 126.573 122.820 -0.388 0.000 2.312 1077 A HA 0.866 5.186 4.320 -0.000 0.000 0.328 1077 A C -2.468 174.833 177.584 -0.472 0.000 1.158 1077 A CA -1.435 50.152 52.037 -0.750 0.000 0.821 1077 A CB 0.531 19.279 19.000 -0.421 0.000 1.170 1077 A HN 0.447 nan 8.150 nan 0.000 0.490 1078 P HA 0.109 nan 4.420 nan 0.000 0.276 1078 P C 0.825 178.049 177.300 -0.126 0.000 1.235 1078 P CA 0.106 63.089 63.100 -0.195 0.000 0.772 1078 P CB 1.403 33.049 31.700 -0.090 0.000 0.871 1079 S N 3.149 118.814 115.700 -0.059 0.000 2.359 1079 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 1079 S C 1.033 175.622 174.600 -0.019 0.000 1.035 1079 S CA 0.953 59.132 58.200 -0.035 0.000 1.018 1079 S CB -0.562 62.631 63.200 -0.011 0.000 0.876 1079 S HN 0.672 nan 8.310 nan 0.000 0.448 1080 A N 2.056 124.875 122.820 -0.001 0.000 3.007 1080 A HA 0.552 4.872 4.320 -0.000 0.000 0.314 1080 A C -3.058 174.546 177.584 0.032 0.000 1.153 1080 A CA -1.397 50.648 52.037 0.013 0.000 0.780 1080 A CB 0.770 19.780 19.000 0.016 0.000 1.258 1080 A HN 0.367 nan 8.150 nan 0.000 0.460 1081 P HA 0.150 nan 4.420 nan 0.000 0.270 1081 P C 0.429 177.773 177.300 0.074 0.000 1.242 1081 P CA 0.572 63.720 63.100 0.080 0.000 0.768 1081 P CB 0.765 32.525 31.700 0.099 0.000 0.820 1082 T N 0.054 114.654 114.554 0.076 0.000 3.275 1082 T HA 0.169 4.519 4.350 -0.000 0.000 0.298 1082 T C 0.367 175.110 174.700 0.073 0.000 0.988 1082 T CA -0.430 61.709 62.100 0.065 0.000 0.936 1082 T CB -0.355 68.543 68.868 0.050 0.000 1.159 1082 T HN 0.138 nan 8.240 nan 0.000 0.519 1083 L N 3.783 125.060 121.223 0.091 0.000 2.461 1083 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 1083 L C 0.110 177.034 176.870 0.089 0.000 1.197 1083 L CA 0.933 55.831 54.840 0.097 0.000 0.836 1083 L CB 0.750 42.875 42.059 0.110 0.000 1.105 1083 L HN 0.557 nan 8.230 nan 0.000 0.477 1084 T N 1.376 115.986 114.554 0.093 0.000 2.816 1084 T HA 0.314 4.664 4.350 -0.000 0.000 0.299 1084 T C 0.520 175.278 174.700 0.097 0.000 1.230 1084 T CA -0.345 61.801 62.100 0.077 0.000 1.007 1084 T CB 0.624 69.529 68.868 0.062 0.000 1.289 1084 T HN 0.601 nan 8.240 nan 0.000 0.508 1085 L N 1.846 123.108 121.223 0.066 0.000 2.012 1085 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 1085 L C 2.824 179.772 176.870 0.131 0.000 1.073 1085 L CA 2.845 57.731 54.840 0.076 0.000 0.748 1085 L CB -1.506 40.570 42.059 0.029 0.000 0.891 1085 L HN 0.969 nan 8.230 nan 0.000 0.431 1086 A N -0.361 122.509 122.820 0.083 0.000 1.859 1086 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 1086 A C 2.344 179.970 177.584 0.070 0.000 1.198 1086 A CA 2.456 54.532 52.037 0.066 0.000 0.629 1086 A CB -0.705 18.320 19.000 0.043 0.000 0.830 1086 A HN 0.547 nan 8.150 nan 0.000 0.446 1087 K N -1.750 118.695 120.400 0.075 0.000 2.103 1087 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 1087 K C 1.787 178.424 176.600 0.061 0.000 1.048 1087 K CA 1.566 57.888 56.287 0.058 0.000 0.930 1087 K CB -0.352 32.187 32.500 0.064 0.000 0.716 1087 K HN 0.555 nan 8.250 nan 0.000 0.444 1088 F N 2.353 122.289 119.950 -0.024 0.000 2.134 1088 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 1088 F C 1.432 177.195 175.800 -0.062 0.000 1.097 1088 F CA 1.584 59.557 58.000 -0.044 0.000 1.264 1088 F CB -0.232 38.740 39.000 -0.046 0.000 1.001 1088 F HN 0.035 nan 8.300 nan 0.000 0.479 1089 N N -0.414 118.311 118.700 0.040 0.000 2.396 1089 N HA -0.146 4.594 4.740 -0.000 0.000 0.180 1089 N C 1.390 176.818 175.510 -0.136 0.000 1.028 1089 N CA 0.711 53.725 53.050 -0.059 0.000 0.893 1089 N CB -0.118 38.401 38.487 0.053 0.000 0.967 1089 N HN 0.489 nan 8.380 nan 0.000 0.440 1090 Q N 0.221 119.955 119.800 -0.110 0.000 2.451 1090 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 1090 Q C -0.157 175.753 176.000 -0.151 0.000 0.947 1090 Q CA 0.173 55.915 55.803 -0.101 0.000 0.937 1090 Q CB 0.586 29.292 28.738 -0.054 0.000 1.025 1090 Q HN 0.113 nan 8.270 nan 0.000 0.511 1091 V N 1.854 121.619 119.914 -0.248 0.000 2.614 1091 V HA 0.146 4.266 4.120 -0.000 0.000 0.291 1091 V C 0.398 176.314 176.094 -0.296 0.000 1.049 1091 V CA 0.032 62.162 62.300 -0.284 0.000 1.038 1091 V CB 1.112 32.683 31.823 -0.419 0.000 0.980 1091 V HN 0.266 nan 8.190 nan 0.000 0.481 1092 T N 1.393 115.807 114.554 -0.234 0.000 2.900 1092 T HA 0.625 4.975 4.350 -0.000 0.000 0.295 1092 T C -0.604 173.960 174.700 -0.227 0.000 1.044 1092 T CA -0.782 61.188 62.100 -0.217 0.000 0.995 1092 T CB 1.553 70.333 68.868 -0.147 0.000 1.072 1092 T HN 0.254 nan 8.240 nan 0.000 0.473 1093 V N 2.595 122.367 119.914 -0.236 0.000 2.694 1093 V HA 0.433 4.553 4.120 -0.000 0.000 0.306 1093 V C 1.765 177.765 176.094 -0.156 0.000 1.054 1093 V CA 1.755 63.913 62.300 -0.236 0.000 1.161 1093 V CB 0.152 31.848 31.823 -0.211 0.000 0.916 1093 V HN 1.536 nan 8.190 nan 0.000 0.490 1094 G N 3.869 112.586 108.800 -0.137 0.000 2.238 1094 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 1094 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 1094 G C 0.202 175.076 174.900 -0.043 0.000 0.996 1094 G CA 0.009 45.065 45.100 -0.074 0.000 0.632 1094 G HN 0.526 nan 8.290 nan 0.000 0.503 1095 M N 2.469 122.034 119.600 -0.058 0.000 2.245 1095 M HA 0.382 4.862 4.480 -0.000 0.000 0.330 1095 M C 1.564 177.905 176.300 0.069 0.000 1.098 1095 M CA 0.876 56.169 55.300 -0.011 0.000 1.172 1095 M CB 0.508 33.092 32.600 -0.028 0.000 1.467 1095 M HN 0.489 nan 8.290 nan 0.000 0.454 1096 T N -1.205 113.394 114.554 0.074 0.000 2.788 1096 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 1096 T C 0.973 175.760 174.700 0.147 0.000 0.984 1096 T CA -0.662 61.496 62.100 0.098 0.000 0.972 1096 T CB 1.010 69.899 68.868 0.036 0.000 1.039 1096 T HN 0.794 nan 8.240 nan 0.000 0.530 1097 R N 0.007 120.524 120.500 0.028 0.000 2.096 1097 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 1097 R C 2.494 178.790 176.300 -0.007 0.000 1.127 1097 R CA 1.383 57.419 56.100 -0.107 0.000 0.968 1097 R CB -1.000 29.071 30.300 -0.381 0.000 0.861 1097 R HN 0.809 nan 8.270 nan 0.000 0.440 1098 A N 0.746 123.563 122.820 -0.007 0.000 1.877 1098 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 1098 A C 2.062 179.661 177.584 0.025 0.000 1.186 1098 A CA 1.455 53.495 52.037 0.005 0.000 0.620 1098 A CB -0.551 18.448 19.000 -0.000 0.000 0.822 1098 A HN 0.479 nan 8.150 nan 0.000 0.443 1099 Q N -0.541 119.277 119.800 0.031 0.000 2.096 1099 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 1099 Q C 2.168 178.188 176.000 0.033 0.000 0.982 1099 Q CA 1.772 57.590 55.803 0.024 0.000 0.850 1099 Q CB -0.391 28.357 28.738 0.016 0.000 0.901 1099 Q HN 0.500 nan 8.270 nan 0.000 0.422 1100 V N 1.085 121.043 119.914 0.073 0.000 2.261 1100 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 1100 V C 2.190 178.328 176.094 0.073 0.000 1.047 1100 V CA 1.638 63.990 62.300 0.086 0.000 1.015 1100 V CB -0.551 31.410 31.823 0.230 0.000 0.642 1100 V HN 0.395 nan 8.190 nan 0.000 0.446 1101 L N 0.079 121.348 121.223 0.076 0.000 2.127 1101 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 1101 L C 2.608 179.503 176.870 0.042 0.000 1.089 1101 L CA 1.548 56.424 54.840 0.060 0.000 0.757 1101 L CB -0.810 41.276 42.059 0.045 0.000 0.899 1101 L HN 0.401 nan 8.230 nan 0.000 0.434 1102 A N -0.781 122.057 122.820 0.031 0.000 2.066 1102 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 1102 A C 2.272 179.867 177.584 0.018 0.000 1.157 1102 A CA 1.740 53.789 52.037 0.021 0.000 0.670 1102 A CB -0.447 18.562 19.000 0.014 0.000 0.804 1102 A HN 0.365 nan 8.150 nan 0.000 0.453 1103 T N -0.600 113.963 114.554 0.016 0.000 2.837 1103 T HA -0.030 4.320 4.350 -0.000 0.000 0.248 1103 T C 1.914 176.625 174.700 0.020 0.000 1.033 1103 T CA 1.643 63.746 62.100 0.005 0.000 1.150 1103 T CB -0.512 68.344 68.868 -0.021 0.000 0.865 1103 T HN 0.585 nan 8.240 nan 0.000 0.425 1104 V N -0.679 119.255 119.914 0.034 0.000 3.306 1104 V HA 0.557 4.677 4.120 -0.000 0.000 0.264 1104 V C 0.837 176.969 176.094 0.063 0.000 1.149 1104 V CA 0.522 62.857 62.300 0.058 0.000 1.143 1104 V CB -1.061 30.809 31.823 0.078 0.000 0.767 1104 V HN 0.650 nan 8.190 nan 0.000 0.476 1105 G N -0.005 108.827 108.800 0.053 0.000 3.014 1105 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.683 1105 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.683 1105 G C -0.412 174.519 174.900 0.052 0.000 1.271 1105 G CA 0.060 45.190 45.100 0.051 0.000 0.843 1105 G HN 0.235 nan 8.290 nan 0.000 0.612 1106 Q N 0.546 120.370 119.800 0.041 0.000 2.226 1106 Q HA 0.109 4.449 4.340 -0.000 0.000 0.204 1106 Q C 2.219 178.244 176.000 0.041 0.000 0.975 1106 Q CA 2.778 58.603 55.803 0.038 0.000 0.866 1106 Q CB -0.039 28.716 28.738 0.028 0.000 0.915 1106 Q HN 1.328 nan 8.270 nan 0.000 0.440 1107 G N -1.841 106.984 108.800 0.042 0.000 4.144 1107 G HA2 0.214 4.174 3.960 -0.000 0.000 0.297 1107 G HA3 0.214 4.174 3.960 -0.000 0.000 0.297 1107 G C 0.236 175.168 174.900 0.053 0.000 1.090 1107 G CA -0.090 45.033 45.100 0.039 0.000 0.870 1107 G HN 0.138 nan 8.290 nan 0.000 0.532 1108 S N -0.429 115.318 115.700 0.077 0.000 2.535 1108 S HA 0.155 4.625 4.470 -0.000 0.000 0.214 1108 S C 0.781 175.475 174.600 0.157 0.000 0.980 1108 S CA -0.140 58.129 58.200 0.116 0.000 0.907 1108 S CB 0.243 63.508 63.200 0.108 0.000 0.790 1108 S HN 0.470 nan 8.310 nan 0.000 0.510 1109 c N 1.882 120.558 118.600 0.127 0.000 2.595 1109 c HA 0.881 5.451 4.570 -0.000 0.000 0.338 1109 c C 0.437 174.609 174.090 0.136 0.000 1.219 1109 c CA -0.929 55.485 56.329 0.142 0.000 1.811 1109 c CB 1.397 43.992 42.510 0.141 0.000 2.313 1109 c HN 0.476 nan 8.230 nan 0.000 0.499 1110 T N -1.879 112.774 114.554 0.165 0.000 2.903 1110 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 1110 T C -0.750 174.066 174.700 0.194 0.000 1.093 1110 T CA -0.349 61.833 62.100 0.136 0.000 1.002 1110 T CB 1.171 70.089 68.868 0.084 0.000 1.127 1110 T HN 0.568 nan 8.240 nan 0.000 0.488 1111 T N 2.608 117.289 114.554 0.212 0.000 2.794 1111 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 1111 T C -0.089 174.812 174.700 0.336 0.000 0.949 1111 T CA -0.473 61.804 62.100 0.295 0.000 1.101 1111 T CB 0.603 69.667 68.868 0.327 0.000 0.905 1111 T HN 0.702 nan 8.240 nan 0.000 0.516 1112 W N 3.599 124.993 121.300 0.156 0.000 2.601 1112 W HA 0.320 4.980 4.660 -0.000 0.000 0.292 1112 W C -0.049 176.550 176.519 0.135 0.000 1.153 1112 W CA -0.089 57.314 57.345 0.098 0.000 1.448 1112 W CB -0.151 29.351 29.460 0.071 0.000 1.113 1112 W HN 0.472 nan 8.180 nan 0.000 0.548 1113 S N 0.492 116.388 115.700 0.327 0.000 2.575 1113 S HA 0.340 4.810 4.470 -0.000 0.000 0.278 1113 S C -1.454 173.308 174.600 0.270 0.000 1.139 1113 S CA -0.635 57.689 58.200 0.206 0.000 0.954 1113 S CB 2.667 65.842 63.200 -0.042 0.000 1.054 1113 S HN 0.096 nan 8.310 nan 0.000 0.483 1114 E N 1.946 122.353 120.200 0.345 0.000 2.241 1114 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 1114 E C -2.004 174.845 176.600 0.414 0.000 0.882 1114 E CA -0.589 56.017 56.400 0.343 0.000 0.769 1114 E CB 1.421 31.431 29.700 0.517 0.000 1.185 1114 E HN 0.727 nan 8.360 nan 0.000 0.415 1115 Y N 3.975 124.271 120.300 -0.008 0.000 2.457 1115 Y HA 0.422 4.972 4.550 -0.000 0.000 0.343 1115 Y C -1.897 173.864 175.900 -0.231 0.000 0.994 1115 Y CA -0.899 57.218 58.100 0.028 0.000 1.031 1115 Y CB 1.335 39.829 38.460 0.057 0.000 1.246 1115 Y HN 0.494 nan 8.280 nan 0.000 0.449 1116 Y N 7.574 127.647 120.300 -0.378 0.000 2.575 1116 Y HA 0.304 4.854 4.550 -0.000 0.000 0.326 1116 Y C -1.870 173.635 175.900 -0.658 0.000 0.979 1116 Y CA -2.544 55.308 58.100 -0.413 0.000 1.286 1116 Y CB 0.967 39.362 38.460 -0.108 0.000 1.093 1116 Y HN 0.508 nan 8.280 nan 0.000 0.501 1117 P HA -0.137 nan 4.420 nan 0.000 0.222 1117 P C 0.699 177.938 177.300 -0.101 0.000 1.147 1117 P CA 1.287 64.084 63.100 -0.506 0.000 0.790 1117 P CB 0.515 32.032 31.700 -0.305 0.000 0.780 1118 A N -1.866 120.930 122.820 -0.041 0.000 2.637 1118 A HA 0.200 4.520 4.320 -0.000 0.000 0.293 1118 A C 0.127 177.742 177.584 0.052 0.000 1.216 1118 A CA -0.706 51.343 52.037 0.021 0.000 0.956 1118 A CB -1.007 17.991 19.000 -0.003 0.000 1.174 1118 A HN 0.036 nan 8.150 nan 0.000 0.525 1119 Y N 1.937 122.236 120.300 -0.002 0.000 2.903 1119 Y HA 0.072 4.622 4.550 -0.000 0.000 0.338 1119 Y C -0.595 175.302 175.900 -0.004 0.000 1.265 1119 Y CA -0.141 57.952 58.100 -0.012 0.000 1.532 1119 Y CB 0.753 39.224 38.460 0.018 0.000 1.293 1119 Y HN 0.300 nan 8.280 nan 0.000 0.609 1120 P HA -0.099 nan 4.420 nan 0.000 0.234 1120 P C 0.158 177.030 177.300 -0.715 0.000 1.167 1120 P CA 0.637 62.941 63.100 -1.327 0.000 0.763 1120 P CB 0.077 31.307 31.700 -0.783 0.000 0.835 1121 S N 0.534 116.037 115.700 -0.329 0.000 2.576 1121 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 1121 S C 1.375 175.930 174.600 -0.076 0.000 1.339 1121 S CA 0.157 58.254 58.200 -0.172 0.000 1.039 1121 S CB 0.339 63.488 63.200 -0.085 0.000 0.902 1121 S HN 0.266 nan 8.310 nan 0.000 0.516 1122 T N 1.727 116.270 114.554 -0.019 0.000 3.107 1122 T HA 0.404 4.754 4.350 -0.000 0.000 0.249 1122 T C 0.626 175.391 174.700 0.109 0.000 1.096 1122 T CA 0.181 62.379 62.100 0.164 0.000 1.012 1122 T CB -0.209 68.726 68.868 0.110 0.000 0.977 1122 T HN 0.768 nan 8.240 nan 0.000 0.527 1123 A N 0.863 123.701 122.820 0.031 0.000 2.488 1123 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 1123 A C 1.664 179.236 177.584 -0.020 0.000 1.083 1123 A CA 0.199 52.237 52.037 0.001 0.000 0.768 1123 A CB -0.962 18.033 19.000 -0.008 0.000 1.017 1123 A HN 1.375 nan 8.150 nan 0.000 0.496 1124 G N 0.904 109.683 108.800 -0.035 0.000 2.157 1124 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.248 1124 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.248 1124 G C 0.520 175.347 174.900 -0.122 0.000 0.979 1124 G CA 0.225 45.291 45.100 -0.056 0.000 0.650 1124 G HN 2.135 nan 8.290 nan 0.000 0.529 1125 V N 2.642 122.445 119.914 -0.185 0.000 2.557 1125 V HA 0.493 4.613 4.120 -0.000 0.000 0.301 1125 V C 1.004 176.967 176.094 -0.219 0.000 1.026 1125 V CA 1.319 63.376 62.300 -0.404 0.000 1.137 1125 V CB 0.580 32.041 31.823 -0.604 0.000 0.917 1125 V HN 1.141 nan 8.190 nan 0.000 0.484 1126 T N 5.788 120.241 114.554 -0.168 0.000 2.867 1126 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 1126 T C -0.762 173.978 174.700 0.067 0.000 1.000 1126 T CA -0.798 61.325 62.100 0.038 0.000 1.042 1126 T CB 1.567 70.518 68.868 0.139 0.000 0.973 1126 T HN 0.864 nan 8.240 nan 0.000 0.465 1127 L N 1.935 123.279 121.223 0.201 0.000 2.438 1127 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 1127 L C -0.787 176.361 176.870 0.463 0.000 0.972 1127 L CA -0.266 54.724 54.840 0.251 0.000 0.831 1127 L CB 2.414 44.544 42.059 0.117 0.000 1.273 1127 L HN 0.815 nan 8.230 nan 0.000 0.405 1128 S N 5.394 121.347 115.700 0.423 0.000 2.456 1128 S HA 0.745 5.215 4.470 -0.000 0.000 0.316 1128 S C -0.694 174.251 174.600 0.574 0.000 1.089 1128 S CA -0.464 58.075 58.200 0.564 0.000 1.101 1128 S CB 0.793 64.226 63.200 0.389 0.000 0.995 1128 S HN 0.537 nan 8.310 nan 0.000 0.468 1129 L N 2.956 124.571 121.223 0.654 0.000 2.334 1129 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 1129 L C -0.031 177.137 176.870 0.496 0.000 1.014 1129 L CA -0.684 54.462 54.840 0.510 0.000 0.815 1129 L CB 2.016 44.343 42.059 0.447 0.000 1.268 1129 L HN 0.628 nan 8.230 nan 0.000 0.428 1130 S N 0.579 116.451 115.700 0.285 0.000 2.530 1130 S HA 0.644 5.114 4.470 -0.000 0.000 0.322 1130 S C -0.656 173.758 174.600 -0.310 0.000 1.085 1130 S CA -0.782 57.407 58.200 -0.020 0.000 1.096 1130 S CB 1.021 64.103 63.200 -0.197 0.000 0.988 1130 S HN 0.542 nan 8.310 nan 0.000 0.466 1131 c N 3.189 121.536 118.600 -0.423 0.000 2.493 1131 c HA 0.870 5.440 4.570 -0.000 0.000 0.326 1131 c C -0.538 173.143 174.090 -0.681 0.000 1.200 1131 c CA -0.793 55.331 56.329 -0.342 0.000 1.739 1131 c CB -0.015 42.491 42.510 -0.008 0.000 2.300 1131 c HN 0.876 nan 8.230 nan 0.000 0.500 1132 F N 0.513 120.464 119.950 0.002 0.000 2.631 1132 F HA 0.555 5.082 4.527 -0.000 0.000 0.328 1132 F C 0.220 176.034 175.800 0.024 0.000 1.067 1132 F CA -0.921 57.072 58.000 -0.011 0.000 0.969 1132 F CB 0.803 39.771 39.000 -0.054 0.000 1.332 1132 F HN 0.614 nan 8.300 nan 0.000 0.490 1133 D N -0.718 119.819 120.400 0.227 0.000 2.529 1133 D HA 0.228 4.868 4.640 -0.000 0.000 0.273 1133 D C 1.164 177.543 176.300 0.133 0.000 1.197 1133 D CA -0.616 53.471 54.000 0.144 0.000 1.070 1133 D CB 0.083 40.946 40.800 0.105 0.000 1.134 1133 D HN 0.353 nan 8.370 nan 0.000 0.590 1134 V N -0.030 119.939 119.914 0.091 0.000 2.280 1134 V HA -0.299 3.821 4.120 -0.000 0.000 0.258 1134 V C 0.816 176.950 176.094 0.067 0.000 1.081 1134 V CA 3.146 65.488 62.300 0.069 0.000 1.070 1134 V CB -0.649 31.206 31.823 0.053 0.000 0.666 1134 V HN 0.828 nan 8.190 nan 0.000 0.450 1135 D N -2.507 117.939 120.400 0.075 0.000 2.540 1135 D HA 0.207 4.847 4.640 -0.000 0.000 0.229 1135 D C 1.648 177.998 176.300 0.083 0.000 1.250 1135 D CA 0.626 54.663 54.000 0.063 0.000 0.817 1135 D CB -0.218 40.610 40.800 0.046 0.000 1.060 1135 D HN 0.377 nan 8.370 nan 0.000 0.508 1136 G N 0.313 109.195 108.800 0.137 0.000 2.446 1136 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 1136 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 1136 G C 0.509 175.495 174.900 0.144 0.000 1.168 1136 G CA 0.584 45.809 45.100 0.208 0.000 0.771 1136 G HN 0.382 nan 8.290 nan 0.000 0.551 1137 Y N 0.999 121.136 120.300 -0.271 0.000 2.426 1137 Y HA 0.426 4.976 4.550 -0.000 0.000 0.344 1137 Y C 0.185 175.959 175.900 -0.210 0.000 1.256 1137 Y CA 0.077 57.759 58.100 -0.697 0.000 1.451 1137 Y CB 0.895 38.673 38.460 -1.137 0.000 1.342 1137 Y HN 0.128 nan 8.280 nan 0.000 0.600 1138 S N 1.453 116.401 115.700 -1.254 0.000 2.570 1138 S HA 0.248 4.718 4.470 -0.000 0.000 0.286 1138 S C -0.319 173.670 174.600 -1.017 0.000 1.143 1138 S CA -0.197 57.516 58.200 -0.811 0.000 0.921 1138 S CB 0.288 63.309 63.200 -0.299 0.000 1.108 1138 S HN 0.874 nan 8.310 nan 0.000 0.456 1139 S N 2.144 117.499 115.700 -0.575 0.000 2.577 1139 S HA 0.161 4.631 4.470 -0.000 0.000 0.219 1139 S C 1.114 175.728 174.600 0.024 0.000 0.962 1139 S CA 0.761 58.860 58.200 -0.168 0.000 0.921 1139 S CB -0.232 63.047 63.200 0.131 0.000 0.789 1139 S HN 0.945 nan 8.310 nan 0.000 0.497 1140 T N -2.959 111.533 114.554 -0.103 0.000 3.250 1140 T HA 0.465 4.815 4.350 -0.000 0.000 0.265 1140 T C 1.102 175.724 174.700 -0.130 0.000 0.973 1140 T CA 0.419 62.480 62.100 -0.065 0.000 1.040 1140 T CB -0.408 68.448 68.868 -0.020 0.000 1.167 1140 T HN 0.374 nan 8.240 nan 0.000 0.471 1141 G N 1.366 110.076 108.800 -0.150 0.000 2.736 1141 G HA2 0.683 4.643 3.960 -0.000 0.000 0.229 1141 G HA3 0.683 4.643 3.960 -0.000 0.000 0.229 1141 G C -0.149 174.621 174.900 -0.216 0.000 1.380 1141 G CA -0.467 44.541 45.100 -0.152 0.000 1.040 1141 G HN 0.722 nan 8.290 nan 0.000 0.568 1142 A N -1.541 121.170 122.820 -0.181 0.000 2.332 1142 A HA 0.599 4.919 4.320 -0.000 0.000 0.258 1142 A C -0.663 176.857 177.584 -0.105 0.000 1.087 1142 A CA -0.346 51.557 52.037 -0.224 0.000 0.802 1142 A CB 0.061 18.974 19.000 -0.145 0.000 1.042 1142 A HN 0.424 nan 8.150 nan 0.000 0.489 1143 Y N -0.107 120.146 120.300 -0.078 0.000 2.299 1143 Y HA 0.439 4.989 4.550 -0.000 0.000 0.335 1143 Y C 1.103 177.017 175.900 0.024 0.000 1.287 1143 Y CA -0.293 57.804 58.100 -0.004 0.000 1.424 1143 Y CB 0.579 39.100 38.460 0.102 0.000 1.326 1143 Y HN 0.604 nan 8.280 nan 0.000 0.567 1144 R N 0.349 121.002 120.500 0.254 0.000 2.655 1144 R HA 0.467 4.807 4.340 -0.000 0.000 0.261 1144 R C -0.792 175.608 176.300 0.167 0.000 1.624 1144 R CA -0.222 55.974 56.100 0.160 0.000 1.655 1144 R CB 0.725 31.085 30.300 0.100 0.000 1.356 1144 R HN 0.906 nan 8.270 nan 0.000 0.684 1145 G N 1.108 110.025 108.800 0.195 0.000 2.607 1145 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.613 1145 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.613 1145 G C -0.530 174.468 174.900 0.164 0.000 1.099 1145 G CA -0.215 44.978 45.100 0.155 0.000 1.280 1145 G HN 0.451 nan 8.290 nan 0.000 0.573 1146 S N -0.170 115.620 115.700 0.151 0.000 2.685 1146 S HA 1.073 5.543 4.470 -0.000 0.000 0.282 1146 S C -0.130 174.533 174.600 0.104 0.000 1.159 1146 S CA 0.013 58.206 58.200 -0.011 0.000 0.833 1146 S CB 2.435 65.527 63.200 -0.179 0.000 1.151 1146 S HN 2.379 nan 8.310 nan 0.000 0.485 1147 A N 0.440 123.278 122.820 0.030 0.000 2.572 1147 A HA 0.735 5.055 4.320 -0.000 0.000 0.295 1147 A C -1.417 176.412 177.584 0.408 0.000 1.072 1147 A CA -0.654 51.510 52.037 0.212 0.000 0.691 1147 A CB 1.159 20.272 19.000 0.188 0.000 1.291 1147 A HN 1.063 nan 8.150 nan 0.000 0.404 1148 H N 1.697 121.050 119.070 0.472 0.000 2.511 1148 H HA 0.685 5.241 4.556 -0.000 0.000 0.328 1148 H C -1.593 174.017 175.328 0.471 0.000 1.044 1148 H CA -0.748 55.664 56.048 0.608 0.000 1.212 1148 H CB 0.697 30.989 29.762 0.882 0.000 1.428 1148 H HN 0.527 nan 8.280 nan 0.000 0.483 1149 L N 6.484 128.022 121.223 0.526 0.000 2.343 1149 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 1149 L C -1.260 175.688 176.870 0.131 0.000 0.996 1149 L CA -0.929 53.928 54.840 0.029 0.000 0.831 1149 L CB 1.093 43.152 42.059 -0.000 0.000 1.232 1149 L HN 0.629 nan 8.230 nan 0.000 0.413 1150 W N 2.948 124.038 121.300 -0.350 0.000 2.632 1150 W HA 0.836 5.496 4.660 -0.000 0.000 0.328 1150 W C -1.609 174.731 176.519 -0.299 0.000 1.044 1150 W CA -0.859 56.401 57.345 -0.141 0.000 1.225 1150 W CB 0.580 29.953 29.460 -0.144 0.000 1.396 1150 W HN 0.048 nan 8.180 nan 0.000 0.499 1151 F N 1.126 121.182 119.950 0.177 0.000 2.618 1151 F HA 0.806 5.333 4.527 0.000 0.000 0.332 1151 F C 0.073 175.927 175.800 0.091 0.000 1.061 1151 F CA -1.643 56.398 58.000 0.067 0.000 0.974 1151 F CB 2.105 41.122 39.000 0.029 0.000 1.310 1151 F HN 0.232 nan 8.300 nan 0.000 0.491 1152 T N 0.462 115.170 114.554 0.257 0.000 2.921 1152 T HA 0.277 4.627 4.350 -0.000 0.000 0.297 1152 T C -1.130 173.626 174.700 0.092 0.000 1.013 1152 T CA -0.715 61.466 62.100 0.136 0.000 0.990 1152 T CB 1.203 70.135 68.868 0.106 0.000 1.023 1152 T HN 0.623 nan 8.240 nan 0.000 0.447 1153 D N 2.169 122.588 120.400 0.031 0.000 2.737 1153 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 1153 D C 1.250 177.564 176.300 0.025 0.000 1.155 1153 D CA 1.876 55.882 54.000 0.011 0.000 0.667 1153 D CB -1.082 39.726 40.800 0.013 0.000 1.060 1153 D HN 1.293 nan 8.370 nan 0.000 0.427 1154 G N -1.780 107.035 108.800 0.025 0.000 2.166 1154 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.260 1154 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.260 1154 G C 0.336 175.312 174.900 0.126 0.000 0.986 1154 G CA 0.477 45.571 45.100 -0.011 0.000 0.683 1154 G HN 0.588 nan 8.290 nan 0.000 0.527 1155 V N 0.888 120.931 119.914 0.215 0.000 2.448 1155 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 1155 V C 0.599 176.816 176.094 0.205 0.000 1.025 1155 V CA -0.999 61.425 62.300 0.206 0.000 0.859 1155 V CB 1.761 33.631 31.823 0.078 0.000 0.988 1155 V HN 0.409 nan 8.190 nan 0.000 0.431 1156 L N 4.850 126.109 121.223 0.061 0.000 2.559 1156 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 1156 L C 1.284 177.925 176.870 -0.382 0.000 1.205 1156 L CA 1.008 55.561 54.840 -0.478 0.000 0.907 1156 L CB 0.592 42.287 42.059 -0.607 0.000 1.153 1156 L HN 0.684 nan 8.230 nan 0.000 0.490 1157 Q N 3.895 123.406 119.800 -0.482 0.000 2.349 1157 Q HA 0.405 4.745 4.340 -0.000 0.000 0.209 1157 Q C 0.579 176.228 176.000 -0.584 0.000 0.920 1157 Q CA 0.793 56.394 55.803 -0.336 0.000 0.901 1157 Q CB 0.832 29.555 28.738 -0.026 0.000 1.021 1157 Q HN 0.843 nan 8.270 nan 0.000 0.519 1158 G N 0.487 108.481 108.800 -1.343 0.000 2.550 1158 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 1158 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 1158 G C -1.658 171.994 174.900 -2.080 0.000 1.402 1158 G CA -0.674 43.492 45.100 -1.556 0.000 0.784 1158 G HN 0.045 nan 8.290 nan 0.000 0.482 1159 K N -1.195 118.373 120.400 -1.388 0.000 2.579 1159 K HA 0.845 5.165 4.320 -0.000 0.000 0.284 1159 K C -1.117 175.431 176.600 -0.087 0.000 0.990 1159 K CA -1.184 54.671 56.287 -0.721 0.000 0.880 1159 K CB 2.669 34.838 32.500 -0.553 0.000 1.488 1159 K HN 0.787 nan 8.250 nan 0.000 0.425 1160 R N 0.904 121.537 120.500 0.221 0.000 2.664 1160 R HA 0.146 4.486 4.340 -0.000 0.000 0.260 1160 R C -1.963 174.102 176.300 -0.392 0.000 1.062 1160 R CA -0.384 55.720 56.100 0.006 0.000 0.902 1160 R CB 2.059 32.318 30.300 -0.067 0.000 1.258 1160 R HN 0.925 nan 8.270 nan 0.000 0.465 1161 Q N 2.421 121.660 119.800 -0.934 0.000 2.495 1161 Q HA 0.581 4.921 4.340 -0.000 0.000 0.287 1161 Q C -1.649 173.800 176.000 -0.918 0.000 1.078 1161 Q CA -0.677 54.535 55.803 -0.984 0.000 0.793 1161 Q CB 1.806 29.646 28.738 -1.497 0.000 1.459 1161 Q HN 0.481 nan 8.270 nan 0.000 0.422 1162 W N 1.485 122.695 121.300 -0.150 0.000 2.715 1162 W HA 0.312 4.972 4.660 -0.000 0.000 0.331 1162 W C -0.750 175.738 176.519 -0.051 0.000 1.031 1162 W CA -0.476 56.833 57.345 -0.060 0.000 1.237 1162 W CB 1.606 31.079 29.460 0.022 0.000 1.378 1162 W HN 0.921 nan 8.180 nan 0.000 0.454 1163 D N 1.935 122.411 120.400 0.127 0.000 2.870 1163 D HA -0.194 4.446 4.640 -0.000 0.000 0.228 1163 D C -0.248 176.078 176.300 0.042 0.000 1.147 1163 D CA 1.010 55.061 54.000 0.085 0.000 0.757 1163 D CB -1.342 39.534 40.800 0.127 0.000 1.091 1163 D HN 0.257 nan 8.370 nan 0.000 0.429 1164 L N 0.240 121.450 121.223 -0.023 0.000 2.334 1164 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 1164 L C 1.170 178.033 176.870 -0.012 0.000 1.075 1164 L CA -0.728 54.097 54.840 -0.025 0.000 0.804 1164 L CB 1.569 43.571 42.059 -0.096 0.000 1.174 1164 L HN -0.076 nan 8.230 nan 0.000 0.438 1165 V N 0.000 119.922 119.914 0.014 0.000 2.409 1165 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1165 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1165 V CB 0.000 31.837 31.823 0.024 0.000 1.184 1165 V HN 0.000 nan 8.190 nan 0.000 0.556