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 2xmk_1_A DATA FIRST_RESID 1002 DATA SEQUENCE TIQLTVPTIA CEACAEAVTK AVQNEDAQAT VQVDLTSKKV TITSALGEEQ DATA SEQUENCE LRTAIASAGH EVE 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 1002 T HA 0.000 nan 4.350 nan 0.000 0.228 1002 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1002 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1002 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 1003 I N 1.347 121.915 120.570 -0.003 0.000 2.441 1003 I HA 0.535 4.712 4.170 0.012 0.000 0.295 1003 I C 0.003 176.118 176.117 -0.004 0.000 0.994 1003 I CA -0.465 60.833 61.300 -0.003 0.000 1.144 1003 I CB 1.657 39.656 38.000 -0.002 0.000 1.314 1003 I HN 0.868 nan 8.210 nan 0.000 0.445 1004 Q N 6.013 125.810 119.800 -0.004 0.000 2.340 1004 Q HA 0.734 5.081 4.340 0.012 0.000 0.268 1004 Q C -1.904 174.093 176.000 -0.005 0.000 1.031 1004 Q CA -0.564 55.236 55.803 -0.006 0.000 0.804 1004 Q CB 2.398 31.133 28.738 -0.005 0.000 1.286 1004 Q HN 0.592 nan 8.270 nan 0.000 0.448 1005 L N 1.600 122.819 121.223 -0.006 0.000 2.350 1005 L HA 0.615 4.963 4.340 0.012 0.000 0.260 1005 L C -0.662 176.204 176.870 -0.007 0.000 1.015 1005 L CA -0.909 53.928 54.840 -0.005 0.000 0.821 1005 L CB 2.764 44.821 42.059 -0.003 0.000 1.370 1005 L HN 0.585 nan 8.230 nan 0.000 0.416 1006 T N 1.265 115.817 114.554 -0.004 0.000 2.771 1006 T HA 0.504 4.861 4.350 0.012 0.000 0.281 1006 T C -0.421 174.278 174.700 -0.001 0.000 0.982 1006 T CA -0.356 61.741 62.100 -0.005 0.000 0.978 1006 T CB 1.518 70.386 68.868 -0.001 0.000 0.930 1006 T HN 0.232 nan 8.240 nan 0.000 0.447 1007 V N 6.683 126.592 119.914 -0.009 0.000 2.383 1007 V HA 0.238 4.365 4.120 0.012 0.000 0.264 1007 V C -1.934 174.161 176.094 0.002 0.000 1.001 1007 V CA -1.551 60.747 62.300 -0.004 0.000 0.828 1007 V CB 1.139 32.938 31.823 -0.040 0.000 1.069 1007 V HN 0.602 nan 8.190 nan 0.000 0.451 1008 P HA -0.098 nan 4.420 nan 0.000 0.222 1008 P C 1.545 178.873 177.300 0.045 0.000 1.147 1008 P CA 1.306 64.421 63.100 0.026 0.000 0.790 1008 P CB 0.087 31.803 31.700 0.026 0.000 0.780 1009 T N -4.099 110.513 114.554 0.096 0.000 3.169 1009 T HA 0.154 4.511 4.350 0.012 0.000 0.250 1009 T C 0.715 175.521 174.700 0.176 0.000 1.111 1009 T CA -0.116 62.080 62.100 0.160 0.000 1.010 1009 T CB -0.880 68.126 68.868 0.230 0.000 0.984 1009 T HN -0.006 nan 8.240 nan 0.000 0.537 1010 I N 2.077 122.652 120.570 0.008 0.000 2.483 1010 I HA 0.274 4.452 4.170 0.012 0.000 0.291 1010 I C 1.392 177.503 176.117 -0.010 0.000 1.112 1010 I CA -0.443 60.801 61.300 -0.092 0.000 1.350 1010 I CB 0.733 38.628 38.000 -0.175 0.000 1.419 1010 I HN 0.271 nan 8.210 nan 0.000 0.523 1011 A N 6.316 129.151 122.820 0.024 0.000 2.140 1011 A HA 0.212 4.539 4.320 0.012 0.000 0.209 1011 A C 0.666 178.257 177.584 0.011 0.000 1.181 1011 A CA 0.481 52.533 52.037 0.025 0.000 0.824 1011 A CB 0.021 19.047 19.000 0.043 0.000 0.879 1011 A HN 0.835 nan 8.150 nan 0.000 0.480 1012 C N -3.930 115.372 119.300 0.004 0.000 3.249 1012 C HA 0.668 5.136 4.460 0.012 0.000 0.350 1012 C C 0.999 175.984 174.990 -0.008 0.000 1.431 1012 C CA 0.108 59.126 59.018 0.001 0.000 1.209 1012 C CB 0.857 28.602 27.740 0.009 0.000 1.546 1012 C HN 0.276 nan 8.230 nan 0.000 0.450 1013 E N 1.254 121.451 120.200 -0.006 0.000 2.118 1013 E HA -0.031 4.326 4.350 0.012 0.000 0.195 1013 E C 2.035 178.630 176.600 -0.007 0.000 0.992 1013 E CA 2.546 58.940 56.400 -0.010 0.000 0.804 1013 E CB -0.419 29.278 29.700 -0.006 0.000 0.741 1013 E HN 0.931 nan 8.360 nan 0.000 0.458 1014 A N -0.268 122.554 122.820 0.003 0.000 1.933 1014 A HA -0.203 4.124 4.320 0.012 0.000 0.218 1014 A C 2.521 180.115 177.584 0.016 0.000 1.175 1014 A CA 1.522 53.566 52.037 0.011 0.000 0.628 1014 A CB -0.935 18.076 19.000 0.019 0.000 0.814 1014 A HN 0.506 nan 8.150 nan 0.000 0.444 1015 C N -1.114 118.193 119.300 0.011 0.000 2.446 1015 C HA 0.139 4.607 4.460 0.012 0.000 0.277 1015 C C 3.281 178.218 174.990 -0.089 0.000 1.275 1015 C CA 0.487 59.499 59.018 -0.010 0.000 1.727 1015 C CB -1.341 26.380 27.740 -0.032 0.000 2.010 1015 C HN 0.714 nan 8.230 nan 0.000 0.486 1016 A N 0.781 123.557 122.820 -0.073 0.000 1.908 1016 A HA -0.232 4.095 4.320 0.012 0.000 0.218 1016 A C 2.051 179.608 177.584 -0.045 0.000 1.181 1016 A CA 2.270 54.264 52.037 -0.071 0.000 0.627 1016 A CB -0.560 18.411 19.000 -0.049 0.000 0.818 1016 A HN 0.545 nan 8.150 nan 0.000 0.445 1017 E N 0.178 120.364 120.200 -0.023 0.000 2.072 1017 E HA -0.024 4.334 4.350 0.012 0.000 0.191 1017 E C 2.035 178.633 176.600 -0.003 0.000 0.985 1017 E CA 1.508 57.902 56.400 -0.010 0.000 0.801 1017 E CB -0.499 29.199 29.700 -0.002 0.000 0.750 1017 E HN 0.460 nan 8.360 nan 0.000 0.452 1018 A N -0.040 122.785 122.820 0.007 0.000 1.898 1018 A HA -0.111 4.216 4.320 0.012 0.000 0.216 1018 A C 2.505 180.103 177.584 0.023 0.000 1.181 1018 A CA 1.574 53.628 52.037 0.029 0.000 0.620 1018 A CB -0.742 18.300 19.000 0.070 0.000 0.819 1018 A HN 0.186 nan 8.150 nan 0.000 0.442 1019 V N -0.165 119.743 119.914 -0.010 0.000 2.407 1019 V HA -0.220 3.907 4.120 0.012 0.000 0.248 1019 V C 2.737 178.823 176.094 -0.014 0.000 1.055 1019 V CA 2.435 64.722 62.300 -0.022 0.000 1.049 1019 V CB -1.215 30.546 31.823 -0.103 0.000 0.662 1019 V HN 0.610 nan 8.190 nan 0.000 0.455 1020 T N -0.331 114.211 114.554 -0.019 0.000 2.708 1020 T HA -0.222 4.136 4.350 0.012 0.000 0.266 1020 T C 1.931 176.630 174.700 -0.002 0.000 1.037 1020 T CA 1.566 63.659 62.100 -0.012 0.000 1.146 1020 T CB -0.218 68.642 68.868 -0.013 0.000 0.865 1020 T HN 0.475 nan 8.240 nan 0.000 0.435 1021 K N 1.018 121.419 120.400 0.002 0.000 2.097 1021 K HA 0.069 4.396 4.320 0.012 0.000 0.205 1021 K C 2.658 179.264 176.600 0.010 0.000 1.050 1021 K CA 1.042 57.333 56.287 0.007 0.000 0.938 1021 K CB -0.246 32.260 32.500 0.009 0.000 0.718 1021 K HN 0.278 nan 8.250 nan 0.000 0.442 1022 A N 1.051 123.880 122.820 0.015 0.000 1.902 1022 A HA -0.125 4.202 4.320 0.012 0.000 0.217 1022 A C 2.362 179.954 177.584 0.013 0.000 1.181 1022 A CA 1.401 53.450 52.037 0.019 0.000 0.623 1022 A CB -0.613 18.406 19.000 0.032 0.000 0.818 1022 A HN 0.064 nan 8.150 nan 0.000 0.443 1023 V N -0.107 119.812 119.914 0.008 0.000 2.307 1023 V HA -0.300 3.827 4.120 0.012 0.000 0.245 1023 V C 2.567 178.663 176.094 0.004 0.000 1.045 1023 V CA 2.207 64.510 62.300 0.005 0.000 1.024 1023 V CB -0.926 30.898 31.823 0.000 0.000 0.651 1023 V HN 0.646 nan 8.190 nan 0.000 0.449 1024 Q N -0.138 119.664 119.800 0.003 0.000 2.291 1024 Q HA -0.191 4.156 4.340 0.012 0.000 0.206 1024 Q C 2.183 178.185 176.000 0.004 0.000 0.976 1024 Q CA 1.290 57.095 55.803 0.002 0.000 0.875 1024 Q CB -0.376 28.363 28.738 0.001 0.000 0.927 1024 Q HN 0.720 nan 8.270 nan 0.000 0.450 1025 N N 0.261 118.964 118.700 0.005 0.000 2.381 1025 N HA -0.170 4.578 4.740 0.012 0.000 0.182 1025 N C 1.168 176.681 175.510 0.005 0.000 1.025 1025 N CA 0.738 53.791 53.050 0.006 0.000 0.888 1025 N CB 0.348 38.840 38.487 0.008 0.000 0.965 1025 N HN 0.224 nan 8.380 nan 0.000 0.438 1026 E N -0.134 120.069 120.200 0.005 0.000 2.251 1026 E HA -0.004 4.353 4.350 0.012 0.000 0.194 1026 E C -0.360 176.242 176.600 0.003 0.000 0.964 1026 E CA 0.476 56.878 56.400 0.004 0.000 0.868 1026 E CB 0.231 29.934 29.700 0.005 0.000 0.828 1026 E HN 0.267 nan 8.360 nan 0.000 0.481 1027 D N -0.439 119.963 120.400 0.002 0.000 2.402 1027 D HA 0.311 4.958 4.640 0.012 0.000 0.252 1027 D C 0.311 176.612 176.300 0.001 0.000 1.294 1027 D CA -0.235 53.765 54.000 0.001 0.000 0.948 1027 D CB 1.199 41.999 40.800 0.001 0.000 1.202 1027 D HN -0.085 nan 8.370 nan 0.000 0.561 1028 A N 3.169 125.990 122.820 0.001 0.000 2.070 1028 A HA -0.168 4.159 4.320 0.012 0.000 0.220 1028 A C 1.588 179.172 177.584 0.000 0.000 1.159 1028 A CA 1.277 53.314 52.037 0.001 0.000 0.656 1028 A CB -0.095 18.906 19.000 0.001 0.000 0.800 1028 A HN 0.517 nan 8.150 nan 0.000 0.453 1029 Q N -0.264 119.536 119.800 -0.000 0.000 2.403 1029 Q HA 0.427 4.774 4.340 0.012 0.000 0.203 1029 Q C 0.742 176.741 176.000 -0.001 0.000 0.932 1029 Q CA 0.548 56.351 55.803 -0.001 0.000 0.945 1029 Q CB -0.247 28.491 28.738 -0.000 0.000 1.045 1029 Q HN 0.599 nan 8.270 nan 0.000 0.511 1030 A N 0.931 123.750 122.820 -0.001 0.000 2.445 1030 A HA 0.417 4.744 4.320 0.012 0.000 0.242 1030 A C 0.336 177.918 177.584 -0.003 0.000 1.075 1030 A CA 0.093 52.129 52.037 -0.002 0.000 0.777 1030 A CB 0.126 19.125 19.000 -0.002 0.000 1.013 1030 A HN 0.272 nan 8.150 nan 0.000 0.493 1031 T N -1.071 113.481 114.554 -0.004 0.000 2.887 1031 T HA 0.677 5.034 4.350 0.012 0.000 0.288 1031 T C -0.734 173.962 174.700 -0.007 0.000 1.021 1031 T CA -0.701 61.396 62.100 -0.005 0.000 1.000 1031 T CB 1.409 70.274 68.868 -0.005 0.000 1.034 1031 T HN 0.776 nan 8.240 nan 0.000 0.467 1032 V N 2.570 122.478 119.914 -0.009 0.000 2.686 1032 V HA 0.611 4.738 4.120 0.012 0.000 0.306 1032 V C -0.808 175.278 176.094 -0.014 0.000 1.065 1032 V CA -0.756 61.536 62.300 -0.013 0.000 0.894 1032 V CB 1.801 33.615 31.823 -0.015 0.000 1.004 1032 V HN 0.998 nan 8.190 nan 0.000 0.424 1033 Q N 2.939 122.730 119.800 -0.015 0.000 2.356 1033 Q HA 0.726 5.073 4.340 0.012 0.000 0.270 1033 Q C -1.984 174.004 176.000 -0.020 0.000 1.058 1033 Q CA -0.430 55.364 55.803 -0.016 0.000 0.802 1033 Q CB 2.475 31.206 28.738 -0.012 0.000 1.303 1033 Q HN 0.592 nan 8.270 nan 0.000 0.444 1034 V N 3.533 123.433 119.914 -0.023 0.000 2.588 1034 V HA 0.312 4.439 4.120 0.012 0.000 0.304 1034 V C -0.464 175.616 176.094 -0.024 0.000 1.042 1034 V CA -0.870 61.413 62.300 -0.029 0.000 0.877 1034 V CB 1.871 33.668 31.823 -0.042 0.000 0.996 1034 V HN 0.729 nan 8.190 nan 0.000 0.425 1035 D N 3.765 124.152 120.400 -0.022 0.000 2.280 1035 D HA 0.333 4.980 4.640 0.012 0.000 0.236 1035 D C 0.694 176.983 176.300 -0.018 0.000 1.082 1035 D CA -0.344 53.646 54.000 -0.017 0.000 0.834 1035 D CB 1.936 42.729 40.800 -0.013 0.000 1.100 1035 D HN 0.470 nan 8.370 nan 0.000 0.486 1036 L N 2.708 123.921 121.223 -0.016 0.000 2.478 1036 L HA -0.039 4.308 4.340 0.012 0.000 0.223 1036 L C 2.018 178.882 176.870 -0.010 0.000 1.140 1036 L CA 0.589 55.420 54.840 -0.016 0.000 0.842 1036 L CB 0.071 42.123 42.059 -0.013 0.000 0.953 1036 L HN 0.391 nan 8.230 nan 0.000 0.452 1037 T N -1.599 112.950 114.554 -0.008 0.000 3.021 1037 T HA -0.059 4.298 4.350 0.012 0.000 0.245 1037 T C 2.039 176.736 174.700 -0.005 0.000 1.028 1037 T CA 1.146 63.243 62.100 -0.005 0.000 1.139 1037 T CB 0.205 69.071 68.868 -0.004 0.000 0.884 1037 T HN 0.424 nan 8.240 nan 0.000 0.457 1038 S N 1.186 116.882 115.700 -0.007 0.000 2.461 1038 S HA -0.009 4.468 4.470 0.012 0.000 0.228 1038 S C 0.924 175.519 174.600 -0.008 0.000 1.005 1038 S CA 0.514 58.710 58.200 -0.006 0.000 0.942 1038 S CB -0.195 63.002 63.200 -0.006 0.000 0.776 1038 S HN 0.316 nan 8.310 nan 0.000 0.514 1039 K N -0.146 120.247 120.400 -0.012 0.000 3.391 1039 K HA -0.123 4.204 4.320 0.012 0.000 0.307 1039 K C -0.788 175.800 176.600 -0.020 0.000 1.304 1039 K CA 0.956 57.233 56.287 -0.018 0.000 0.904 1039 K CB -2.297 30.196 32.500 -0.011 0.000 1.293 1039 K HN 0.601 nan 8.250 nan 0.000 0.470 1040 K N 1.200 121.590 120.400 -0.017 0.000 2.339 1040 K HA 0.342 4.669 4.320 0.012 0.000 0.286 1040 K C 0.215 176.802 176.600 -0.022 0.000 1.050 1040 K CA -0.304 55.973 56.287 -0.016 0.000 0.956 1040 K CB 1.243 33.737 32.500 -0.011 0.000 0.990 1040 K HN -0.128 nan 8.250 nan 0.000 0.475 1041 V N 3.367 123.268 119.914 -0.023 0.000 2.357 1041 V HA 0.180 4.307 4.120 0.012 0.000 0.284 1041 V C -0.252 175.832 176.094 -0.018 0.000 1.018 1041 V CA -0.719 61.565 62.300 -0.026 0.000 0.841 1041 V CB 1.548 33.351 31.823 -0.034 0.000 0.991 1041 V HN 0.745 nan 8.190 nan 0.000 0.437 1042 T N 6.841 121.386 114.554 -0.016 0.000 2.756 1042 T HA 0.673 5.030 4.350 0.012 0.000 0.290 1042 T C -0.274 174.419 174.700 -0.011 0.000 0.985 1042 T CA -0.085 62.008 62.100 -0.011 0.000 0.955 1042 T CB 0.700 69.562 68.868 -0.010 0.000 0.930 1042 T HN 0.394 nan 8.240 nan 0.000 0.451 1043 I N 2.686 123.250 120.570 -0.009 0.000 2.433 1043 I HA 0.344 4.521 4.170 0.012 0.000 0.292 1043 I C 0.086 176.200 176.117 -0.005 0.000 1.001 1043 I CA -0.742 60.553 61.300 -0.007 0.000 1.119 1043 I CB 2.062 40.057 38.000 -0.007 0.000 1.289 1043 I HN 0.457 nan 8.210 nan 0.000 0.438 1044 T N 4.240 118.791 114.554 -0.005 0.000 2.770 1044 T HA 0.503 4.860 4.350 0.012 0.000 0.297 1044 T C -0.336 174.362 174.700 -0.003 0.000 0.997 1044 T CA -0.435 61.663 62.100 -0.004 0.000 0.949 1044 T CB 0.906 69.772 68.868 -0.004 0.000 0.941 1044 T HN 0.637 nan 8.240 nan 0.000 0.457 1045 S N 1.266 116.965 115.700 -0.002 0.000 2.615 1045 S HA 0.646 5.123 4.470 0.012 0.000 0.269 1045 S C 0.603 175.202 174.600 -0.001 0.000 1.161 1045 S CA -0.106 58.093 58.200 -0.001 0.000 0.817 1045 S CB 0.848 64.048 63.200 -0.001 0.000 1.131 1045 S HN 0.623 nan 8.310 nan 0.000 0.467 1046 A N 1.377 124.197 122.820 -0.000 0.000 2.208 1046 A HA 0.409 4.737 4.320 0.012 0.000 0.209 1046 A C 0.502 178.086 177.584 0.000 0.000 1.161 1046 A CA 0.190 52.227 52.037 -0.000 0.000 0.782 1046 A CB -0.624 18.376 19.000 0.000 0.000 0.816 1046 A HN 0.638 nan 8.150 nan 0.000 0.477 1047 L N -0.070 121.153 121.223 0.000 0.000 2.395 1047 L HA 0.484 4.832 4.340 0.012 0.000 0.269 1047 L C 1.106 177.977 176.870 0.001 0.000 1.133 1047 L CA -0.514 54.327 54.840 0.001 0.000 0.812 1047 L CB 0.923 42.983 42.059 0.001 0.000 1.125 1047 L HN 0.270 nan 8.230 nan 0.000 0.452 1048 G N 0.246 109.047 108.800 0.001 0.000 2.547 1048 G HA2 0.135 4.102 3.960 0.012 0.000 0.291 1048 G HA3 0.135 4.102 3.960 0.012 0.000 0.291 1048 G C 0.500 175.401 174.900 0.002 0.000 1.211 1048 G CA -0.347 44.754 45.100 0.001 0.000 0.950 1048 G HN 0.825 nan 8.290 nan 0.000 0.504 1049 E N -0.775 119.426 120.200 0.002 0.000 2.077 1049 E HA -0.141 4.216 4.350 0.012 0.000 0.193 1049 E C 2.417 179.019 176.600 0.003 0.000 0.989 1049 E CA 1.531 57.932 56.400 0.002 0.000 0.800 1049 E CB 0.095 29.796 29.700 0.002 0.000 0.746 1049 E HN 0.443 nan 8.360 nan 0.000 0.452 1050 E N 0.252 120.454 120.200 0.003 0.000 2.051 1050 E HA -0.228 4.129 4.350 0.012 0.000 0.192 1050 E C 2.072 178.675 176.600 0.005 0.000 0.991 1050 E CA 1.464 57.866 56.400 0.004 0.000 0.799 1050 E CB -0.407 29.295 29.700 0.003 0.000 0.748 1050 E HN 0.491 nan 8.360 nan 0.000 0.449 1051 Q N -0.254 119.548 119.800 0.004 0.000 2.096 1051 Q HA -0.083 4.264 4.340 0.012 0.000 0.204 1051 Q C 2.507 178.511 176.000 0.006 0.000 0.982 1051 Q CA 1.472 57.278 55.803 0.005 0.000 0.850 1051 Q CB -0.311 28.429 28.738 0.004 0.000 0.901 1051 Q HN 0.373 nan 8.270 nan 0.000 0.422 1052 L N -0.046 121.180 121.223 0.005 0.000 2.056 1052 L HA -0.166 4.181 4.340 0.012 0.000 0.207 1052 L C 2.475 179.351 176.870 0.009 0.000 1.078 1052 L CA 1.076 55.919 54.840 0.006 0.000 0.749 1052 L CB -0.316 41.745 42.059 0.003 0.000 0.901 1052 L HN 0.148 nan 8.230 nan 0.000 0.433 1053 R N -0.651 119.854 120.500 0.009 0.000 2.091 1053 R HA -0.149 4.199 4.340 0.012 0.000 0.238 1053 R C 2.275 178.583 176.300 0.014 0.000 1.136 1053 R CA 1.946 58.053 56.100 0.012 0.000 0.959 1053 R CB -0.624 29.682 30.300 0.010 0.000 0.856 1053 R HN 0.321 nan 8.270 nan 0.000 0.437 1054 T N 0.576 115.137 114.554 0.012 0.000 2.777 1054 T HA -0.077 4.280 4.350 0.012 0.000 0.266 1054 T C 1.903 176.612 174.700 0.015 0.000 1.040 1054 T CA 1.258 63.365 62.100 0.012 0.000 1.141 1054 T CB -0.173 68.700 68.868 0.008 0.000 0.868 1054 T HN 0.379 nan 8.240 nan 0.000 0.444 1055 A N 1.187 124.016 122.820 0.015 0.000 1.902 1055 A HA -0.014 4.313 4.320 0.012 0.000 0.217 1055 A C 2.243 179.844 177.584 0.028 0.000 1.181 1055 A CA 1.246 53.294 52.037 0.018 0.000 0.623 1055 A CB -0.717 18.291 19.000 0.014 0.000 0.818 1055 A HN 0.531 nan 8.150 nan 0.000 0.443 1056 I N -0.399 120.189 120.570 0.031 0.000 2.353 1056 I HA -0.187 3.991 4.170 0.012 0.000 0.248 1056 I C 2.907 179.065 176.117 0.068 0.000 1.119 1056 I CA 0.858 62.188 61.300 0.050 0.000 1.417 1056 I CB -0.321 37.701 38.000 0.037 0.000 1.078 1056 I HN 0.327 nan 8.210 nan 0.000 0.421 1057 A N 0.828 123.676 122.820 0.045 0.000 1.933 1057 A HA -0.239 4.089 4.320 0.012 0.000 0.218 1057 A C 2.496 180.094 177.584 0.024 0.000 1.175 1057 A CA 2.153 54.211 52.037 0.035 0.000 0.628 1057 A CB -0.841 18.172 19.000 0.021 0.000 0.814 1057 A HN 0.515 nan 8.150 nan 0.000 0.444 1058 S N -0.106 115.607 115.700 0.022 0.000 2.447 1058 S HA 0.128 4.606 4.470 0.012 0.000 0.233 1058 S C 1.761 176.373 174.600 0.019 0.000 1.006 1058 S CA 1.150 59.359 58.200 0.015 0.000 0.957 1058 S CB -0.423 62.786 63.200 0.014 0.000 0.773 1058 S HN 0.901 nan 8.310 nan 0.000 0.507 1059 A N 0.460 123.304 122.820 0.042 0.000 2.238 1059 A HA 0.549 4.876 4.320 0.012 0.000 0.208 1059 A C 1.721 179.322 177.584 0.028 0.000 1.177 1059 A CA 0.568 52.644 52.037 0.065 0.000 0.804 1059 A CB -1.115 17.961 19.000 0.127 0.000 0.823 1059 A HN 1.586 nan 8.150 nan 0.000 0.482 1060 G N -1.291 107.497 108.800 -0.021 0.000 2.132 1060 G HA2 -0.186 3.781 3.960 0.012 0.000 0.234 1060 G HA3 -0.186 3.781 3.960 0.012 0.000 0.234 1060 G C -0.108 174.636 174.900 -0.260 0.000 0.989 1060 G CA 0.232 45.254 45.100 -0.129 0.000 0.676 1060 G HN 0.667 nan 8.290 nan 0.000 0.522 1061 H N 0.468 119.538 119.070 -0.000 0.000 2.489 1061 H HA 0.649 5.205 4.556 -0.000 0.000 0.343 1061 H C 0.357 175.685 175.328 -0.000 0.000 1.086 1061 H CA 0.276 56.324 56.048 -0.000 0.000 1.198 1061 H CB 1.648 31.410 29.762 -0.000 0.000 1.490 1061 H HN 0.616 nan 8.280 nan 0.000 0.504 1062 E N 2.402 122.666 120.200 0.107 0.000 2.331 1062 E HA 0.461 4.818 4.350 0.012 0.000 0.272 1062 E C -0.450 176.187 176.600 0.061 0.000 1.036 1062 E CA -0.757 55.679 56.400 0.061 0.000 0.864 1062 E CB 1.151 30.872 29.700 0.035 0.000 1.035 1062 E HN 0.359 nan 8.360 nan 0.000 0.408 1063 V N 3.025 122.963 119.914 0.040 0.000 2.398 1063 V HA 0.329 4.456 4.120 0.012 0.000 0.286 1063 V C 0.671 176.776 176.094 0.019 0.000 1.026 1063 V CA -1.017 61.300 62.300 0.027 0.000 0.868 1063 V CB 1.292 33.128 31.823 0.022 0.000 0.982 1063 V HN 0.882 nan 8.190 nan 0.000 0.443 1064 E N 0.000 120.209 120.200 0.015 0.000 2.725 1064 E HA 0.000 4.357 4.350 0.012 0.000 0.291 1064 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1064 E CB 0.000 29.705 29.700 0.008 0.000 0.812 1064 E HN 0.000 nan 8.360 nan 0.000 0.440