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 1eyg_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ ML 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 0.000 177.584 177.584 0.000 0.000 1.274 1001 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1001 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 1002 S N 0.182 115.882 115.700 0.001 0.000 2.702 1002 S HA 0.521 4.942 4.470 -0.081 0.000 0.166 1002 S C 1.479 176.080 174.600 0.002 0.000 1.143 1002 S CA 0.650 58.851 58.200 0.002 0.000 1.904 1002 S CB -0.232 62.969 63.200 0.002 0.000 0.492 1002 S HN 2.023 nan 8.310 nan 0.000 0.431 1003 R N 0.929 121.431 120.500 0.002 0.000 2.788 1003 R HA 0.162 4.453 4.340 -0.081 0.000 0.258 1003 R C 0.862 177.164 176.300 0.003 0.000 0.895 1003 R CA 1.485 57.587 56.100 0.003 0.000 0.702 1003 R CB -2.618 27.684 30.300 0.003 0.000 1.661 1003 R HN 2.252 nan 8.270 nan 0.000 0.520 1004 G N -1.872 106.930 108.800 0.003 0.000 2.782 1004 G HA2 0.218 4.129 3.960 -0.081 0.000 0.228 1004 G HA3 0.218 4.129 3.960 -0.081 0.000 0.228 1004 G C -0.073 174.829 174.900 0.005 0.000 1.372 1004 G CA -0.000 45.102 45.100 0.004 0.000 0.862 1004 G HN 1.894 nan 8.290 nan 0.000 0.547 1005 V N 1.037 120.954 119.914 0.005 0.000 2.656 1005 V HA 0.667 4.738 4.120 -0.081 0.000 0.307 1005 V C -0.207 175.891 176.094 0.007 0.000 1.051 1005 V CA -0.831 61.472 62.300 0.006 0.000 0.893 1005 V CB 2.019 33.846 31.823 0.006 0.000 0.999 1005 V HN 0.969 nan 8.190 nan 0.000 0.426 1006 N N 4.087 122.792 118.700 0.007 0.000 2.626 1006 N HA 0.366 5.057 4.740 -0.081 0.000 0.249 1006 N C -1.063 174.451 175.510 0.007 0.000 1.021 1006 N CA -0.357 52.698 53.050 0.009 0.000 0.886 1006 N CB 1.303 39.796 38.487 0.011 0.000 1.149 1006 N HN 0.811 nan 8.380 nan 0.000 0.517 1007 K N 2.465 122.868 120.400 0.004 0.000 2.482 1007 K HA 0.471 4.742 4.320 -0.081 0.000 0.251 1007 K C -1.806 174.787 176.600 -0.012 0.000 0.936 1007 K CA -0.731 55.556 56.287 -0.001 0.000 0.791 1007 K CB 1.960 34.463 32.500 0.005 0.000 1.213 1007 K HN 0.143 nan 8.250 nan 0.000 0.428 1008 V N 6.064 125.961 119.914 -0.029 0.000 2.577 1008 V HA 0.577 4.648 4.120 -0.081 0.000 0.303 1008 V C -1.347 174.683 176.094 -0.107 0.000 1.042 1008 V CA -0.637 61.629 62.300 -0.057 0.000 0.872 1008 V CB 1.407 33.198 31.823 -0.053 0.000 0.998 1008 V HN 0.789 nan 8.190 nan 0.000 0.423 1009 I N 7.304 127.798 120.570 -0.126 0.000 2.406 1009 I HA 0.531 4.652 4.170 -0.081 0.000 0.290 1009 I C -0.708 175.257 176.117 -0.253 0.000 0.999 1009 I CA -0.498 60.677 61.300 -0.208 0.000 1.124 1009 I CB 1.727 39.692 38.000 -0.059 0.000 1.289 1009 I HN 0.478 nan 8.210 nan 0.000 0.441 1010 L N 6.727 127.719 121.223 -0.386 0.000 2.388 1010 L HA 0.732 5.023 4.340 -0.081 0.000 0.264 1010 L C -1.086 175.623 176.870 -0.268 0.000 0.998 1010 L CA -1.000 53.647 54.840 -0.322 0.000 0.817 1010 L CB 2.551 44.395 42.059 -0.359 0.000 1.338 1010 L HN 0.194 nan 8.230 nan 0.000 0.414 1011 V N 1.076 120.912 119.914 -0.130 0.000 2.612 1011 V HA 0.926 4.998 4.120 -0.081 0.000 0.301 1011 V C -0.030 176.042 176.094 -0.036 0.000 1.059 1011 V CA -0.249 62.037 62.300 -0.024 0.000 0.886 1011 V CB 1.593 33.460 31.823 0.074 0.000 1.007 1011 V HN 0.991 nan 8.190 nan 0.000 0.426 1012 G N 3.886 112.673 108.800 -0.022 0.000 2.430 1012 G HA2 0.391 4.302 3.960 -0.081 0.000 0.300 1012 G HA3 0.391 4.302 3.960 -0.081 0.000 0.300 1012 G C -1.880 173.018 174.900 -0.003 0.000 1.330 1012 G CA -0.814 44.272 45.100 -0.024 0.000 0.813 1012 G HN 0.539 nan 8.290 nan 0.000 0.487 1013 N N -0.426 118.268 118.700 -0.009 0.000 2.370 1013 N HA 0.520 5.211 4.740 -0.081 0.000 0.303 1013 N C -0.971 174.582 175.510 0.072 0.000 1.103 1013 N CA -0.730 52.337 53.050 0.027 0.000 0.848 1013 N CB 2.312 40.814 38.487 0.025 0.000 1.235 1013 N HN 0.159 nan 8.380 nan 0.000 0.496 1014 L N 1.224 122.507 121.223 0.099 0.000 2.416 1014 L HA 0.158 4.449 4.340 -0.081 0.000 0.272 1014 L C 1.828 178.833 176.870 0.224 0.000 1.161 1014 L CA 0.516 55.447 54.840 0.152 0.000 0.845 1014 L CB 0.401 42.520 42.059 0.101 0.000 1.119 1014 L HN 0.789 nan 8.230 nan 0.000 0.464 1015 G N 1.285 110.297 108.800 0.353 0.000 2.395 1015 G HA2 0.237 4.148 3.960 -0.081 0.000 0.214 1015 G HA3 0.237 4.148 3.960 -0.081 0.000 0.214 1015 G C 0.413 175.378 174.900 0.108 0.000 1.177 1015 G CA 1.103 46.400 45.100 0.329 0.000 0.794 1015 G HN 0.720 nan 8.290 nan 0.000 0.532 1016 Q N -0.290 119.546 119.800 0.060 0.000 2.892 1016 Q HA 0.593 4.884 4.340 -0.081 0.000 0.307 1016 Q C -1.343 174.668 176.000 0.018 0.000 1.039 1016 Q CA -0.648 55.164 55.803 0.014 0.000 0.792 1016 Q CB 0.293 29.012 28.738 -0.030 0.000 1.504 1016 Q HN 0.198 nan 8.270 nan 0.000 0.487 1017 D N 1.894 122.294 120.400 -0.001 0.000 2.362 1017 D HA 0.349 4.940 4.640 -0.081 0.000 0.242 1017 D C -2.026 174.263 176.300 -0.018 0.000 1.132 1017 D CA -1.009 52.988 54.000 -0.006 0.000 0.907 1017 D CB 0.831 41.621 40.800 -0.018 0.000 1.195 1017 D HN 0.446 nan 8.370 nan 0.000 0.429 1018 P HA -0.007 nan 4.420 nan 0.000 0.264 1018 P C -0.708 176.555 177.300 -0.061 0.000 1.193 1018 P CA 0.120 63.199 63.100 -0.035 0.000 0.763 1018 P CB 0.491 32.173 31.700 -0.030 0.000 0.810 1019 E N 1.968 122.123 120.200 -0.075 0.000 1.998 1019 E HA 0.212 4.513 4.350 -0.081 0.000 0.257 1019 E C 0.200 176.722 176.600 -0.130 0.000 1.038 1019 E CA -0.774 55.568 56.400 -0.097 0.000 0.869 1019 E CB 0.663 30.308 29.700 -0.092 0.000 1.135 1019 E HN 0.321 nan 8.360 nan 0.000 0.430 1020 V N 1.239 121.063 119.914 -0.150 0.000 2.530 1020 V HA 0.539 4.610 4.120 -0.081 0.000 0.282 1020 V C -0.069 175.857 176.094 -0.280 0.000 1.048 1020 V CA -0.621 61.559 62.300 -0.200 0.000 0.997 1020 V CB 0.684 32.392 31.823 -0.192 0.000 0.987 1020 V HN 0.531 nan 8.190 nan 0.000 0.477 1021 R N 3.196 123.524 120.500 -0.286 0.000 2.885 1021 R HA 0.726 5.017 4.340 -0.081 0.000 0.260 1021 R C -1.827 174.303 176.300 -0.283 0.000 1.107 1021 R CA -0.947 54.955 56.100 -0.331 0.000 0.978 1021 R CB 0.883 31.075 30.300 -0.180 0.000 1.227 1021 R HN 0.560 nan 8.270 nan 0.000 0.473 1022 Y N 0.432 120.709 120.300 -0.038 0.000 2.331 1022 Y HA 0.442 4.944 4.550 -0.081 0.000 0.338 1022 Y C 0.257 176.149 175.900 -0.014 0.000 0.992 1022 Y CA -1.036 57.051 58.100 -0.022 0.000 1.121 1022 Y CB 1.668 40.120 38.460 -0.015 0.000 1.184 1022 Y HN 0.303 nan 8.280 nan 0.000 0.469 1023 M N 6.110 125.814 119.600 0.174 0.000 2.288 1023 M HA 0.324 4.755 4.480 -0.081 0.000 0.334 1023 M C -2.160 174.197 176.300 0.095 0.000 1.150 1023 M CA -1.754 53.613 55.300 0.111 0.000 1.118 1023 M CB 1.118 33.791 32.600 0.121 0.000 1.501 1023 M HN 0.387 nan 8.290 nan 0.000 0.462 1024 P HA 0.032 nan 4.420 nan 0.000 0.262 1024 P C -0.491 176.827 177.300 0.030 0.000 1.182 1024 P CA 0.651 63.774 63.100 0.038 0.000 0.761 1024 P CB -0.256 31.462 31.700 0.029 0.000 0.795 1025 N N 1.011 119.715 118.700 0.007 0.000 2.792 1025 N HA 0.144 4.836 4.740 -0.081 0.000 0.258 1025 N C 0.507 176.020 175.510 0.006 0.000 1.118 1025 N CA 0.879 53.929 53.050 -0.000 0.000 0.672 1025 N CB -2.174 36.318 38.487 0.009 0.000 0.913 1025 N HN 1.110 nan 8.380 nan 0.000 0.562 1026 G N -1.489 107.297 108.800 -0.023 0.000 2.788 1026 G HA2 0.327 4.238 3.960 -0.081 0.000 0.249 1026 G HA3 0.327 4.238 3.960 -0.081 0.000 0.249 1026 G C 1.680 176.612 174.900 0.053 0.000 1.008 1026 G CA 0.863 45.954 45.100 -0.015 0.000 1.220 1026 G HN 2.253 nan 8.290 nan 0.000 0.506 1027 G N 1.538 110.388 108.800 0.083 0.000 2.135 1027 G HA2 0.467 4.378 3.960 -0.081 0.000 0.169 1027 G HA3 0.467 4.378 3.960 -0.081 0.000 0.169 1027 G C 1.262 176.297 174.900 0.225 0.000 1.597 1027 G CA 2.470 47.739 45.100 0.281 0.000 0.996 1027 G HN 2.721 nan 8.290 nan 0.000 0.373 1028 A N -2.977 119.992 122.820 0.248 0.000 2.171 1028 A HA 0.194 4.465 4.320 -0.081 0.000 0.261 1028 A C -0.319 177.264 177.584 -0.001 0.000 1.376 1028 A CA 0.347 52.448 52.037 0.106 0.000 0.712 1028 A CB -1.629 17.444 19.000 0.121 0.000 1.171 1028 A HN 1.760 nan 8.150 nan 0.000 0.312 1029 V N 0.542 120.386 119.914 -0.118 0.000 2.624 1029 V HA 0.719 4.790 4.120 -0.081 0.000 0.294 1029 V C 0.228 176.158 176.094 -0.273 0.000 1.077 1029 V CA -0.190 61.922 62.300 -0.314 0.000 0.905 1029 V CB 1.615 33.282 31.823 -0.260 0.000 1.025 1029 V HN 2.152 nan 8.190 nan 0.000 0.440 1030 A N 4.182 126.827 122.820 -0.293 0.000 2.318 1030 A HA 0.828 5.099 4.320 -0.081 0.000 0.317 1030 A C -0.424 177.049 177.584 -0.184 0.000 1.159 1030 A CA -0.650 51.270 52.037 -0.195 0.000 0.799 1030 A CB 0.768 19.690 19.000 -0.131 0.000 1.194 1030 A HN 0.709 nan 8.150 nan 0.000 0.479 1031 N N 2.673 121.288 118.700 -0.142 0.000 2.437 1031 N HA 0.504 5.196 4.740 -0.081 0.000 0.259 1031 N C -0.564 174.911 175.510 -0.058 0.000 0.983 1031 N CA -0.072 52.916 53.050 -0.104 0.000 0.937 1031 N CB 1.690 40.114 38.487 -0.105 0.000 1.122 1031 N HN 0.765 nan 8.380 nan 0.000 0.499 1032 I N -1.740 118.815 120.570 -0.025 0.000 2.693 1032 I HA 0.621 4.743 4.170 -0.081 0.000 0.303 1032 I C -0.113 176.042 176.117 0.063 0.000 1.025 1032 I CA -0.747 60.562 61.300 0.015 0.000 1.086 1032 I CB 2.437 40.450 38.000 0.022 0.000 1.268 1032 I HN 0.133 nan 8.210 nan 0.000 0.440 1033 T N 5.854 120.476 114.554 0.113 0.000 2.847 1033 T HA 0.670 4.971 4.350 -0.081 0.000 0.291 1033 T C -0.900 174.010 174.700 0.349 0.000 0.998 1033 T CA -0.541 61.686 62.100 0.213 0.000 0.967 1033 T CB 0.732 69.692 68.868 0.154 0.000 0.954 1033 T HN 0.623 nan 8.240 nan 0.000 0.441 1034 L N 3.278 124.697 121.223 0.327 0.000 2.319 1034 L HA 1.082 5.373 4.340 -0.081 0.000 0.267 1034 L C -0.311 176.599 176.870 0.067 0.000 1.011 1034 L CA -1.241 53.738 54.840 0.232 0.000 0.818 1034 L CB 1.226 43.354 42.059 0.115 0.000 1.316 1034 L HN 0.596 nan 8.230 nan 0.000 0.432 1035 A N 0.639 123.297 122.820 -0.271 0.000 2.324 1035 A HA 0.868 5.139 4.320 -0.081 0.000 0.330 1035 A C -0.143 177.284 177.584 -0.262 0.000 1.165 1035 A CA 0.072 51.711 52.037 -0.664 0.000 0.813 1035 A CB 0.912 19.170 19.000 -1.236 0.000 1.197 1035 A HN 1.018 nan 8.150 nan 0.000 0.484 1036 T N -0.617 113.821 114.554 -0.192 0.000 2.886 1036 T HA 0.736 5.038 4.350 -0.081 0.000 0.292 1036 T C -0.205 174.432 174.700 -0.105 0.000 1.012 1036 T CA -0.470 61.595 62.100 -0.058 0.000 0.982 1036 T CB 1.320 70.242 68.868 0.089 0.000 1.018 1036 T HN 0.557 nan 8.240 nan 0.000 0.451 1037 S N 1.705 117.363 115.700 -0.070 0.000 2.704 1037 S HA 0.812 5.233 4.470 -0.081 0.000 0.305 1037 S C -0.689 173.918 174.600 0.012 0.000 1.107 1037 S CA -0.983 57.189 58.200 -0.047 0.000 0.993 1037 S CB 1.742 64.914 63.200 -0.047 0.000 1.110 1037 S HN 0.990 nan 8.310 nan 0.000 0.534 1038 E N -0.334 119.898 120.200 0.053 0.000 2.372 1038 E HA 0.589 4.890 4.350 -0.081 0.000 0.279 1038 E C -1.737 174.969 176.600 0.176 0.000 0.946 1038 E CA -0.384 56.085 56.400 0.116 0.000 0.769 1038 E CB 1.865 31.644 29.700 0.132 0.000 1.230 1038 E HN 0.467 nan 8.360 nan 0.000 0.442 1039 S N 2.248 118.079 115.700 0.218 0.000 2.595 1039 S HA 0.863 5.284 4.470 -0.081 0.000 0.281 1039 S C -1.738 173.059 174.600 0.329 0.000 1.117 1039 S CA -0.527 57.764 58.200 0.151 0.000 0.873 1039 S CB 0.877 64.088 63.200 0.019 0.000 1.108 1039 S HN 0.549 nan 8.310 nan 0.000 0.477 1040 W N -0.801 120.498 121.300 -0.002 0.000 2.791 1040 W HA 0.628 5.294 4.660 0.009 0.000 0.419 1040 W C -0.979 175.540 176.519 -0.000 0.000 1.082 1040 W CA -0.513 56.831 57.345 -0.001 0.000 1.154 1040 W CB 0.478 29.937 29.460 -0.001 0.000 1.472 1040 W HN 0.968 nan 8.180 nan 0.000 0.584 1041 R N -0.439 120.194 120.500 0.223 0.000 2.857 1041 R HA 0.483 4.774 4.340 -0.081 0.000 0.216 1041 R C 0.005 176.414 176.300 0.183 0.000 1.555 1041 R CA 0.857 56.967 56.100 0.016 0.000 1.408 1041 R CB -0.668 29.606 30.300 -0.043 0.000 1.553 1041 R HN 0.880 nan 8.270 nan 0.000 0.708 1042 D N 1.229 121.883 120.400 0.425 0.000 2.081 1042 D HA -0.062 4.529 4.640 -0.081 0.000 0.194 1042 D C 1.052 177.457 176.300 0.175 0.000 0.986 1042 D CA 1.331 55.524 54.000 0.321 0.000 0.837 1042 D CB 0.022 41.059 40.800 0.395 0.000 0.985 1042 D HN 0.419 nan 8.370 nan 0.000 0.448 1043 K N 0.327 120.824 120.400 0.161 0.000 2.333 1043 K HA 0.480 4.751 4.320 -0.081 0.000 0.241 1043 K C -0.492 176.136 176.600 0.047 0.000 1.193 1043 K CA 0.543 56.883 56.287 0.088 0.000 1.142 1043 K CB 0.072 32.621 32.500 0.082 0.000 1.731 1043 K HN 0.699 nan 8.250 nan 0.000 0.344 1044 A N 1.796 124.640 122.820 0.040 0.000 2.874 1044 A HA -0.110 4.161 4.320 -0.081 0.000 0.286 1044 A C 0.764 178.349 177.584 0.002 0.000 1.410 1044 A CA 1.083 53.132 52.037 0.019 0.000 0.730 1044 A CB -2.542 16.468 19.000 0.016 0.000 1.077 1044 A HN 1.094 nan 8.150 nan 0.000 0.439 1045 T N -2.121 112.431 114.554 -0.004 0.000 6.974 1045 T HA 0.137 4.438 4.350 -0.081 0.000 0.287 1045 T C 2.109 176.782 174.700 -0.044 0.000 2.146 1045 T CA 2.412 64.501 62.100 -0.020 0.000 3.451 1045 T CB -2.384 66.477 68.868 -0.012 0.000 1.630 1045 T HN 2.677 nan 8.240 nan 0.000 1.173 1046 G N 0.304 109.069 108.800 -0.059 0.000 4.928 1046 G HA2 0.284 4.195 3.960 -0.081 0.000 0.210 1046 G HA3 0.284 4.195 3.960 -0.081 0.000 0.210 1046 G C 1.630 176.476 174.900 -0.091 0.000 1.098 1046 G CA 2.175 47.225 45.100 -0.083 0.000 0.589 1046 G HN 2.463 nan 8.290 nan 0.000 0.824 1047 E N -3.005 117.152 120.200 -0.071 0.000 3.713 1047 E HA -0.346 3.955 4.350 -0.081 0.000 0.287 1047 E C 0.829 177.378 176.600 -0.086 0.000 0.672 1047 E CA 2.341 58.703 56.400 -0.064 0.000 1.003 1047 E CB -1.616 28.055 29.700 -0.049 0.000 1.545 1047 E HN 1.620 nan 8.360 nan 0.000 0.438 1048 M N -2.220 117.302 119.600 -0.129 0.000 2.853 1048 M HA 0.551 4.982 4.480 -0.081 0.000 0.273 1048 M C -1.693 174.432 176.300 -0.291 0.000 1.128 1048 M CA -0.079 55.117 55.300 -0.173 0.000 0.814 1048 M CB 1.711 34.234 32.600 -0.130 0.000 1.667 1048 M HN 0.215 nan 8.290 nan 0.000 0.519 1049 K N 1.945 122.097 120.400 -0.413 0.000 3.395 1049 K HA 0.136 4.407 4.320 -0.081 0.000 0.175 1049 K C -0.937 175.256 176.600 -0.679 0.000 1.218 1049 K CA -0.172 55.670 56.287 -0.743 0.000 0.720 1049 K CB 1.201 32.881 32.500 -1.368 0.000 1.015 1049 K HN 0.776 nan 8.250 nan 0.000 0.513 1050 E N 1.343 121.357 120.200 -0.310 0.000 2.421 1050 E HA 0.184 4.486 4.350 -0.081 0.000 0.253 1050 E C -0.507 176.064 176.600 -0.048 0.000 1.277 1050 E CA 0.058 56.374 56.400 -0.140 0.000 0.968 1050 E CB 0.784 30.436 29.700 -0.080 0.000 1.040 1050 E HN 0.092 nan 8.360 nan 0.000 0.512 1051 Q N 1.067 120.884 119.800 0.029 0.000 2.913 1051 Q HA 0.110 4.401 4.340 -0.081 0.000 0.208 1051 Q C -1.809 174.210 176.000 0.030 0.000 0.848 1051 Q CA -0.188 55.664 55.803 0.081 0.000 1.227 1051 Q CB 1.225 30.092 28.738 0.215 0.000 1.647 1051 Q HN 0.677 nan 8.270 nan 0.000 0.591 1052 T N 2.225 116.771 114.554 -0.014 0.000 2.882 1052 T HA 0.494 4.795 4.350 -0.081 0.000 0.287 1052 T C -0.207 174.369 174.700 -0.206 0.000 0.992 1052 T CA -0.357 61.658 62.100 -0.140 0.000 1.076 1052 T CB 1.352 70.115 68.868 -0.174 0.000 0.961 1052 T HN 0.354 nan 8.240 nan 0.000 0.490 1053 E N 1.126 121.112 120.200 -0.357 0.000 2.199 1053 E HA 0.470 4.771 4.350 -0.081 0.000 0.269 1053 E C -1.819 174.327 176.600 -0.757 0.000 0.899 1053 E CA -0.697 55.471 56.400 -0.387 0.000 0.772 1053 E CB 0.890 30.434 29.700 -0.260 0.000 1.155 1053 E HN 0.561 nan 8.360 nan 0.000 0.408 1054 W N 2.803 123.903 121.300 -0.334 0.000 2.520 1054 W HA 0.437 5.044 4.660 -0.088 0.000 0.323 1054 W C -0.382 175.883 176.519 -0.423 0.000 1.062 1054 W CA -0.416 56.767 57.345 -0.270 0.000 1.215 1054 W CB 1.211 30.604 29.460 -0.111 0.000 1.340 1054 W HN 0.563 nan 8.180 nan 0.000 0.516 1055 H N 0.695 119.901 119.070 0.226 0.000 2.622 1055 H HA 0.465 4.972 4.556 -0.081 0.000 0.363 1055 H C -0.651 174.766 175.328 0.148 0.000 1.151 1055 H CA -1.263 54.866 56.048 0.136 0.000 1.184 1055 H CB 1.847 31.639 29.762 0.051 0.000 1.643 1055 H HN 0.266 nan 8.280 nan 0.000 0.531 1056 R N 2.818 123.446 120.500 0.213 0.000 2.247 1056 R HA 0.426 4.717 4.340 -0.081 0.000 0.329 1056 R C -1.512 174.851 176.300 0.105 0.000 1.014 1056 R CA -0.514 55.667 56.100 0.135 0.000 0.907 1056 R CB 0.286 30.644 30.300 0.098 0.000 1.146 1056 R HN 0.412 nan 8.270 nan 0.000 0.499 1057 V N 4.889 124.852 119.914 0.082 0.000 2.532 1057 V HA 0.385 4.457 4.120 -0.081 0.000 0.295 1057 V C -0.351 175.747 176.094 0.007 0.000 1.041 1057 V CA -0.719 61.609 62.300 0.047 0.000 0.926 1057 V CB 1.647 33.488 31.823 0.031 0.000 0.992 1057 V HN 0.524 nan 8.190 nan 0.000 0.457 1058 V N 6.884 126.803 119.914 0.008 0.000 2.483 1058 V HA 0.623 4.695 4.120 -0.081 0.000 0.297 1058 V C -0.725 175.299 176.094 -0.117 0.000 1.027 1058 V CA -0.346 61.901 62.300 -0.089 0.000 0.855 1058 V CB 1.505 33.286 31.823 -0.069 0.000 0.995 1058 V HN 0.742 nan 8.190 nan 0.000 0.424 1059 L N 6.246 127.311 121.223 -0.263 0.000 2.334 1059 L HA 0.760 5.051 4.340 -0.081 0.000 0.270 1059 L C -0.784 175.769 176.870 -0.528 0.000 1.018 1059 L CA -0.511 54.226 54.840 -0.173 0.000 0.811 1059 L CB 1.557 43.576 42.059 -0.066 0.000 1.271 1059 L HN 0.512 nan 8.230 nan 0.000 0.443 1060 F N -1.135 118.825 119.950 0.017 0.000 2.654 1060 F HA 0.731 5.209 4.527 -0.081 0.000 0.334 1060 F C 1.170 176.987 175.800 0.028 0.000 1.078 1060 F CA 0.082 58.095 58.000 0.021 0.000 0.986 1060 F CB 1.000 40.011 39.000 0.019 0.000 1.362 1060 F HN 0.711 nan 8.300 nan 0.000 0.498 1061 G N 1.525 110.458 108.800 0.222 0.000 2.684 1061 G HA2 -0.433 3.478 3.960 -0.081 0.000 0.342 1061 G HA3 -0.433 3.478 3.960 -0.081 0.000 0.342 1061 G C 1.336 176.294 174.900 0.097 0.000 1.316 1061 G CA 1.294 46.478 45.100 0.139 0.000 0.994 1061 G HN 0.954 nan 8.290 nan 0.000 0.541 1062 K N 0.212 120.664 120.400 0.087 0.000 2.032 1062 K HA -0.111 4.160 4.320 -0.081 0.000 0.218 1062 K C 2.668 179.310 176.600 0.070 0.000 1.054 1062 K CA 2.343 58.674 56.287 0.072 0.000 0.941 1062 K CB -0.617 31.921 32.500 0.063 0.000 0.720 1062 K HN 0.483 nan 8.250 nan 0.000 0.449 1063 L N 0.988 122.253 121.223 0.071 0.000 2.131 1063 L HA -0.153 4.138 4.340 -0.081 0.000 0.210 1063 L C 2.941 179.838 176.870 0.044 0.000 1.092 1063 L CA 1.086 55.963 54.840 0.061 0.000 0.759 1063 L CB -0.729 41.370 42.059 0.066 0.000 0.903 1063 L HN 0.440 nan 8.230 nan 0.000 0.435 1064 A N 0.371 123.208 122.820 0.028 0.000 1.877 1064 A HA -0.212 4.060 4.320 -0.081 0.000 0.216 1064 A C 2.225 179.812 177.584 0.005 0.000 1.186 1064 A CA 1.739 53.764 52.037 -0.021 0.000 0.620 1064 A CB -0.388 18.578 19.000 -0.057 0.000 0.822 1064 A HN 0.512 nan 8.150 nan 0.000 0.443 1065 E N -0.095 120.127 120.200 0.038 0.000 2.072 1065 E HA -0.102 4.199 4.350 -0.081 0.000 0.191 1065 E C 2.013 178.665 176.600 0.087 0.000 0.985 1065 E CA 1.238 57.669 56.400 0.052 0.000 0.801 1065 E CB -0.472 29.269 29.700 0.068 0.000 0.750 1065 E HN 0.409 nan 8.360 nan 0.000 0.452 1066 V N 2.122 122.106 119.914 0.118 0.000 2.287 1066 V HA -0.315 3.756 4.120 -0.081 0.000 0.248 1066 V C 2.534 178.762 176.094 0.223 0.000 1.053 1066 V CA 2.036 64.460 62.300 0.208 0.000 1.027 1066 V CB -0.950 30.949 31.823 0.127 0.000 0.646 1066 V HN 0.318 nan 8.190 nan 0.000 0.447 1067 A N -0.066 122.822 122.820 0.113 0.000 1.883 1067 A HA -0.268 4.003 4.320 -0.081 0.000 0.217 1067 A C 2.597 180.213 177.584 0.054 0.000 1.186 1067 A CA 2.410 54.496 52.037 0.082 0.000 0.624 1067 A CB -1.005 18.014 19.000 0.032 0.000 0.822 1067 A HN 0.562 nan 8.150 nan 0.000 0.444 1068 S N -0.524 115.187 115.700 0.018 0.000 2.380 1068 S HA -0.227 4.194 4.470 -0.081 0.000 0.229 1068 S C 1.944 176.509 174.600 -0.058 0.000 1.043 1068 S CA 2.481 60.665 58.200 -0.026 0.000 1.038 1068 S CB -0.463 62.716 63.200 -0.035 0.000 0.872 1068 S HN 0.838 nan 8.310 nan 0.000 0.456 1069 E N -0.883 119.274 120.200 -0.072 0.000 2.250 1069 E HA 0.145 4.446 4.350 -0.081 0.000 0.192 1069 E C 1.375 177.650 176.600 -0.542 0.000 0.986 1069 E CA 0.846 57.054 56.400 -0.320 0.000 0.849 1069 E CB -0.626 28.818 29.700 -0.426 0.000 0.797 1069 E HN 0.947 nan 8.360 nan 0.000 0.482 1070 Y N -1.779 118.523 120.300 0.002 0.000 2.471 1070 Y HA 0.405 4.906 4.550 -0.082 0.000 0.249 1070 Y C 0.187 176.091 175.900 0.007 0.000 1.116 1070 Y CA -0.844 57.259 58.100 0.006 0.000 1.240 1070 Y CB 1.006 39.472 38.460 0.009 0.000 1.251 1070 Y HN 0.081 nan 8.280 nan 0.000 0.527 1071 L N 1.381 122.681 121.223 0.128 0.000 2.275 1071 L HA 0.733 5.024 4.340 -0.081 0.000 0.288 1071 L C 0.368 177.263 176.870 0.040 0.000 1.046 1071 L CA -0.443 54.445 54.840 0.081 0.000 0.805 1071 L CB 0.593 42.692 42.059 0.067 0.000 1.193 1071 L HN 0.185 nan 8.230 nan 0.000 0.426 1072 R N 2.582 123.106 120.500 0.039 0.000 2.939 1072 R HA 0.528 4.820 4.340 -0.081 0.000 0.254 1072 R C 1.072 177.391 176.300 0.033 0.000 1.123 1072 R CA -0.133 55.981 56.100 0.023 0.000 1.020 1072 R CB 0.304 30.614 30.300 0.017 0.000 1.206 1072 R HN 0.588 nan 8.270 nan 0.000 0.491 1073 K N 0.281 120.698 120.400 0.028 0.000 1.975 1073 K HA -0.216 4.055 4.320 -0.081 0.000 0.233 1073 K C 1.947 178.580 176.600 0.056 0.000 0.991 1073 K CA 3.126 59.438 56.287 0.041 0.000 1.022 1073 K CB -1.198 31.323 32.500 0.035 0.000 0.723 1073 K HN 0.861 nan 8.250 nan 0.000 0.473 1074 G N 1.088 109.917 108.800 0.049 0.000 2.516 1074 G HA2 -0.172 3.739 3.960 -0.081 0.000 0.221 1074 G HA3 -0.172 3.739 3.960 -0.081 0.000 0.221 1074 G C 0.414 175.343 174.900 0.048 0.000 1.107 1074 G CA 0.837 45.967 45.100 0.051 0.000 0.747 1074 G HN 0.487 nan 8.290 nan 0.000 0.567 1075 S N -0.183 115.546 115.700 0.049 0.000 2.711 1075 S HA 0.011 4.432 4.470 -0.081 0.000 0.320 1075 S C 0.223 174.851 174.600 0.047 0.000 1.240 1075 S CA 0.290 58.519 58.200 0.049 0.000 1.034 1075 S CB 0.767 64.001 63.200 0.056 0.000 0.741 1075 S HN 0.587 nan 8.310 nan 0.000 0.496 1076 Q N 1.589 121.415 119.800 0.043 0.000 2.293 1076 Q HA 0.686 4.977 4.340 -0.081 0.000 0.261 1076 Q C -1.081 174.949 176.000 0.049 0.000 0.960 1076 Q CA -0.516 55.311 55.803 0.040 0.000 0.882 1076 Q CB 1.423 30.181 28.738 0.035 0.000 1.275 1076 Q HN 0.533 nan 8.270 nan 0.000 0.445 1077 V N 4.319 124.263 119.914 0.050 0.000 3.114 1077 V HA 0.502 4.574 4.120 -0.081 0.000 0.308 1077 V C -2.093 174.051 176.094 0.083 0.000 1.168 1077 V CA -0.638 61.702 62.300 0.066 0.000 1.015 1077 V CB 2.205 34.056 31.823 0.046 0.000 1.050 1077 V HN 0.849 nan 8.190 nan 0.000 0.433 1078 Y N 5.155 125.450 120.300 -0.008 0.000 2.341 1078 Y HA 0.769 5.270 4.550 -0.082 0.000 0.337 1078 Y C -0.555 175.338 175.900 -0.012 0.000 1.014 1078 Y CA -0.767 57.324 58.100 -0.015 0.000 1.111 1078 Y CB 1.404 39.856 38.460 -0.014 0.000 1.194 1078 Y HN 0.608 nan 8.280 nan 0.000 0.462 1079 I N 5.636 125.764 120.570 -0.736 0.000 2.582 1079 I HA 0.328 4.449 4.170 -0.081 0.000 0.292 1079 I C -1.216 174.515 176.117 -0.643 0.000 1.066 1079 I CA -0.788 60.214 61.300 -0.496 0.000 1.053 1079 I CB 2.245 40.097 38.000 -0.246 0.000 1.241 1079 I HN 0.630 nan 8.210 nan 0.000 0.421 1080 E N 4.459 124.467 120.200 -0.320 0.000 2.255 1080 E HA 0.654 4.956 4.350 -0.081 0.000 0.256 1080 E C -0.930 175.629 176.600 -0.069 0.000 0.887 1080 E CA -0.374 55.919 56.400 -0.178 0.000 0.782 1080 E CB 1.900 31.592 29.700 -0.013 0.000 1.214 1080 E HN 0.819 nan 8.360 nan 0.000 0.417 1081 G N 2.812 111.577 108.800 -0.058 0.000 2.911 1081 G HA2 0.432 4.343 3.960 -0.081 0.000 0.299 1081 G HA3 0.432 4.343 3.960 -0.081 0.000 0.299 1081 G C -1.433 173.464 174.900 -0.004 0.000 1.283 1081 G CA -0.714 44.379 45.100 -0.012 0.000 0.805 1081 G HN 0.500 nan 8.290 nan 0.000 0.548 1082 Q N -0.877 118.931 119.800 0.014 0.000 2.413 1082 Q HA 0.749 5.040 4.340 -0.081 0.000 0.276 1082 Q C -1.065 174.953 176.000 0.030 0.000 1.099 1082 Q CA -0.882 54.931 55.803 0.016 0.000 0.814 1082 Q CB 2.635 31.382 28.738 0.014 0.000 1.379 1082 Q HN 0.387 nan 8.270 nan 0.000 0.436 1083 L N 1.743 122.985 121.223 0.031 0.000 2.349 1083 L HA 0.533 4.824 4.340 -0.081 0.000 0.275 1083 L C -0.044 176.858 176.870 0.053 0.000 1.115 1083 L CA -0.316 54.552 54.840 0.047 0.000 0.820 1083 L CB 0.944 43.029 42.059 0.044 0.000 1.135 1083 L HN 0.650 nan 8.230 nan 0.000 0.445 1084 R N 1.587 122.129 120.500 0.070 0.000 2.533 1084 R HA 0.394 4.685 4.340 -0.081 0.000 0.288 1084 R C -1.541 174.821 176.300 0.102 0.000 1.039 1084 R CA -0.458 55.687 56.100 0.076 0.000 0.909 1084 R CB 1.882 32.225 30.300 0.072 0.000 1.195 1084 R HN 0.543 nan 8.270 nan 0.000 0.438 1085 T N 5.359 119.980 114.554 0.113 0.000 2.756 1085 T HA 0.371 4.673 4.350 -0.081 0.000 0.290 1085 T C -0.436 174.374 174.700 0.184 0.000 0.985 1085 T CA -0.675 61.519 62.100 0.157 0.000 0.955 1085 T CB 0.556 69.518 68.868 0.157 0.000 0.930 1085 T HN 0.532 nan 8.240 nan 0.000 0.451 1086 R N 2.090 122.717 120.500 0.212 0.000 2.532 1086 R HA 0.630 4.921 4.340 -0.081 0.000 0.295 1086 R C -0.580 175.883 176.300 0.272 0.000 0.968 1086 R CA -1.129 55.099 56.100 0.214 0.000 0.916 1086 R CB 1.725 32.129 30.300 0.173 0.000 1.124 1086 R HN 0.346 nan 8.270 nan 0.000 0.463 1087 K N 3.515 124.000 120.400 0.142 0.000 2.185 1087 K HA 0.342 4.613 4.320 -0.081 0.000 0.269 1087 K C -1.146 175.509 176.600 0.091 0.000 0.987 1087 K CA -0.696 55.530 56.287 -0.101 0.000 0.865 1087 K CB 0.918 33.246 32.500 -0.288 0.000 1.090 1087 K HN 0.712 nan 8.250 nan 0.000 0.450 1088 W N 1.064 122.245 121.300 -0.199 0.000 3.047 1088 W HA 0.403 5.013 4.660 -0.083 0.000 0.341 1088 W C -1.359 175.083 176.519 -0.129 0.000 1.225 1088 W CA -0.909 56.365 57.345 -0.119 0.000 1.150 1088 W CB -0.050 29.370 29.460 -0.068 0.000 1.470 1088 W HN 0.311 nan 8.180 nan 0.000 0.578 1089 T N 1.635 116.200 114.554 0.019 0.000 2.902 1089 T HA 0.366 4.667 4.350 -0.081 0.000 0.283 1089 T C -0.235 174.432 174.700 -0.056 0.000 1.009 1089 T CA -0.250 61.778 62.100 -0.119 0.000 1.051 1089 T CB 1.855 70.702 68.868 -0.036 0.000 0.999 1089 T HN 0.417 nan 8.240 nan 0.000 0.474 1090 D N 0.721 121.049 120.400 -0.121 0.000 2.564 1090 D HA 0.334 4.925 4.640 -0.081 0.000 0.273 1090 D C 1.261 177.582 176.300 0.034 0.000 1.192 1090 D CA -0.676 53.326 54.000 0.004 0.000 1.080 1090 D CB 0.467 41.212 40.800 -0.092 0.000 1.160 1090 D HN 0.229 nan 8.370 nan 0.000 0.607 1091 Q N -0.457 119.375 119.800 0.053 0.000 2.029 1091 Q HA -0.173 4.118 4.340 -0.081 0.000 0.209 1091 Q C 1.991 177.999 176.000 0.012 0.000 0.999 1091 Q CA 2.702 58.527 55.803 0.036 0.000 0.857 1091 Q CB -0.525 28.234 28.738 0.035 0.000 0.926 1091 Q HN 0.620 nan 8.270 nan 0.000 0.415 1092 S N -1.360 114.340 115.700 -0.001 0.000 2.660 1092 S HA 0.151 4.573 4.470 -0.081 0.000 0.228 1092 S C 1.275 175.864 174.600 -0.020 0.000 0.966 1092 S CA 0.418 58.612 58.200 -0.010 0.000 0.940 1092 S CB -0.240 62.951 63.200 -0.015 0.000 0.773 1092 S HN 0.591 nan 8.310 nan 0.000 0.535 1093 G N 0.545 109.331 108.800 -0.023 0.000 2.153 1093 G HA2 -0.257 3.654 3.960 -0.081 0.000 0.252 1093 G HA3 -0.257 3.654 3.960 -0.081 0.000 0.252 1093 G C -0.228 174.637 174.900 -0.058 0.000 0.994 1093 G CA 0.157 45.238 45.100 -0.032 0.000 0.698 1093 G HN 0.635 nan 8.290 nan 0.000 0.521 1094 Q N 0.194 119.944 119.800 -0.082 0.000 2.230 1094 Q HA 0.448 4.739 4.340 -0.081 0.000 0.248 1094 Q C -0.687 175.199 176.000 -0.189 0.000 0.915 1094 Q CA -0.846 54.893 55.803 -0.107 0.000 0.900 1094 Q CB 1.007 29.688 28.738 -0.095 0.000 1.229 1094 Q HN 0.247 nan 8.270 nan 0.000 0.439 1095 D N 2.038 122.326 120.400 -0.187 0.000 2.351 1095 D HA 0.188 4.779 4.640 -0.081 0.000 0.251 1095 D C -0.309 175.735 176.300 -0.426 0.000 1.137 1095 D CA 0.330 54.145 54.000 -0.310 0.000 0.879 1095 D CB 0.717 41.389 40.800 -0.213 0.000 1.181 1095 D HN 0.191 nan 8.370 nan 0.000 0.448 1096 R N 1.815 121.851 120.500 -0.774 0.000 2.750 1096 R HA 0.469 4.761 4.340 -0.081 0.000 0.281 1096 R C -0.998 174.733 176.300 -0.949 0.000 0.972 1096 R CA -0.864 54.725 56.100 -0.853 0.000 0.912 1096 R CB 1.650 31.146 30.300 -1.339 0.000 1.187 1096 R HN 0.396 nan 8.270 nan 0.000 0.464 1097 Y N -0.165 119.982 120.300 -0.256 0.000 2.376 1097 Y HA 0.374 4.875 4.550 -0.082 0.000 0.340 1097 Y C 0.016 176.017 175.900 0.167 0.000 0.965 1097 Y CA -0.657 57.434 58.100 -0.015 0.000 1.078 1097 Y CB 2.738 41.194 38.460 -0.007 0.000 1.193 1097 Y HN 0.353 nan 8.280 nan 0.000 0.452 1098 T N 2.305 117.119 114.554 0.433 0.000 2.879 1098 T HA 0.364 4.665 4.350 -0.081 0.000 0.290 1098 T C -0.475 174.374 174.700 0.248 0.000 0.993 1098 T CA -0.729 61.588 62.100 0.361 0.000 0.975 1098 T CB 1.153 70.256 68.868 0.393 0.000 0.981 1098 T HN 0.492 nan 8.240 nan 0.000 0.439 1099 T N 4.398 119.064 114.554 0.187 0.000 2.837 1099 T HA 0.585 4.886 4.350 -0.081 0.000 0.285 1099 T C -0.273 174.503 174.700 0.127 0.000 0.984 1099 T CA -0.740 61.447 62.100 0.145 0.000 1.049 1099 T CB 0.918 69.858 68.868 0.121 0.000 0.947 1099 T HN 0.622 nan 8.240 nan 0.000 0.472 1100 E N 0.790 121.058 120.200 0.114 0.000 2.429 1100 E HA 0.581 4.883 4.350 -0.081 0.000 0.276 1100 E C -1.432 175.225 176.600 0.095 0.000 0.953 1100 E CA -1.004 55.460 56.400 0.106 0.000 0.787 1100 E CB 1.534 31.293 29.700 0.098 0.000 1.307 1100 E HN 0.234 nan 8.360 nan 0.000 0.458 1101 V N 1.918 121.884 119.914 0.087 0.000 2.318 1101 V HA 0.293 4.364 4.120 -0.081 0.000 0.271 1101 V C -0.349 175.794 176.094 0.081 0.000 1.030 1101 V CA -0.685 61.653 62.300 0.063 0.000 0.844 1101 V CB 0.919 32.761 31.823 0.032 0.000 1.015 1101 V HN 0.535 nan 8.190 nan 0.000 0.460 1102 V N 5.127 125.103 119.914 0.103 0.000 2.481 1102 V HA 0.651 4.723 4.120 -0.081 0.000 0.286 1102 V C -0.179 176.001 176.094 0.143 0.000 1.042 1102 V CA -0.372 62.035 62.300 0.178 0.000 0.928 1102 V CB 1.785 33.737 31.823 0.215 0.000 0.986 1102 V HN 0.448 nan 8.190 nan 0.000 0.462 1103 V N 6.218 126.246 119.914 0.190 0.000 2.334 1103 V HA 0.585 4.656 4.120 -0.081 0.000 0.267 1103 V C 0.777 176.974 176.094 0.172 0.000 1.040 1103 V CA 0.641 63.021 62.300 0.134 0.000 0.866 1103 V CB -0.395 31.490 31.823 0.103 0.000 1.019 1103 V HN 1.249 nan 8.190 nan 0.000 0.468 1104 N N 3.393 122.138 118.700 0.074 0.000 3.245 1104 N HA 0.755 5.446 4.740 -0.081 0.000 0.333 1104 N C 1.625 177.140 175.510 0.010 0.000 1.403 1104 N CA 0.199 53.254 53.050 0.009 0.000 0.648 1104 N CB -0.227 38.215 38.487 -0.074 0.000 1.572 1104 N HN 0.604 nan 8.380 nan 0.000 0.516 1105 V N 0.063 119.967 119.914 -0.017 0.000 2.265 1105 V HA -0.042 4.029 4.120 -0.081 0.000 0.247 1105 V C 2.284 178.384 176.094 0.011 0.000 1.024 1105 V CA 3.355 65.651 62.300 -0.007 0.000 1.038 1105 V CB -1.422 30.392 31.823 -0.014 0.000 0.675 1105 V HN 1.215 nan 8.190 nan 0.000 0.485 1106 G N 0.136 108.943 108.800 0.012 0.000 3.332 1106 G HA2 0.466 4.378 3.960 -0.081 0.000 0.242 1106 G HA3 0.466 4.378 3.960 -0.081 0.000 0.242 1106 G C 0.586 175.504 174.900 0.030 0.000 1.276 1106 G CA 0.924 46.036 45.100 0.020 0.000 0.988 1106 G HN 1.169 nan 8.290 nan 0.000 0.517 1107 G N -0.857 107.963 108.800 0.034 0.000 2.485 1107 G HA2 0.488 4.399 3.960 -0.081 0.000 0.260 1107 G HA3 0.488 4.399 3.960 -0.081 0.000 0.260 1107 G C -0.286 174.647 174.900 0.054 0.000 1.459 1107 G CA 0.425 45.549 45.100 0.040 0.000 1.060 1107 G HN 0.629 nan 8.290 nan 0.000 0.546 1108 T N -1.609 112.979 114.554 0.056 0.000 3.248 1108 T HA 0.354 4.655 4.350 -0.081 0.000 0.400 1108 T C -1.421 173.323 174.700 0.073 0.000 1.758 1108 T CA -0.582 61.565 62.100 0.077 0.000 1.080 1108 T CB 0.666 69.602 68.868 0.115 0.000 1.694 1108 T HN 0.739 nan 8.240 nan 0.000 0.483 1109 M N 3.995 123.643 119.600 0.081 0.000 2.550 1109 M HA 0.700 5.131 4.480 -0.081 0.000 0.292 1109 M C -1.999 174.362 176.300 0.103 0.000 1.221 1109 M CA -0.463 54.882 55.300 0.074 0.000 0.873 1109 M CB 2.026 34.652 32.600 0.043 0.000 1.727 1109 M HN 0.971 nan 8.290 nan 0.000 0.459 1110 Q N 4.043 123.917 119.800 0.123 0.000 2.378 1110 Q HA 0.458 4.749 4.340 -0.081 0.000 0.262 1110 Q C -2.057 173.995 176.000 0.086 0.000 0.978 1110 Q CA -0.674 55.185 55.803 0.093 0.000 0.918 1110 Q CB 1.788 30.581 28.738 0.093 0.000 1.415 1110 Q HN 0.807 nan 8.270 nan 0.000 0.409 1111 M N 2.732 122.358 119.600 0.043 0.000 2.243 1111 M HA 0.293 4.724 4.480 -0.081 0.000 0.341 1111 M C -0.665 175.656 176.300 0.034 0.000 1.130 1111 M CA -0.258 55.066 55.300 0.041 0.000 1.162 1111 M CB 0.311 32.926 32.600 0.026 0.000 1.497 1111 M HN 0.568 nan 8.290 nan 0.000 0.456 1112 L N 0.000 121.247 121.223 0.040 0.000 2.949 1112 L HA 0.000 4.291 4.340 -0.081 0.000 0.249 1112 L CA 0.000 54.857 54.840 0.029 0.000 0.813 1112 L CB 0.000 42.084 42.059 0.042 0.000 0.961 1112 L HN 0.000 nan 8.230 nan 0.000 0.502