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 1hg7_1_A DATA FIRST_RESID 1000 DATA SEQUENCE MNQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 1000 M HA 0.000 nan 4.480 nan 0.000 0.227 1000 M C 0.000 176.301 176.300 0.002 0.000 1.140 1000 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1000 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1001 N N 0.447 119.147 118.700 0.001 0.000 2.900 1001 N HA -0.178 4.561 4.740 -0.002 0.000 0.240 1001 N C -1.024 174.487 175.510 0.002 0.000 0.953 1001 N CA 0.946 53.997 53.050 0.001 0.000 0.950 1001 N CB -0.670 37.818 38.487 0.001 0.000 1.102 1001 N HN 0.657 nan 8.380 nan 0.000 0.593 1002 Q N 0.729 120.530 119.800 0.002 0.000 2.337 1002 Q HA 0.575 4.914 4.340 -0.002 0.000 0.255 1002 Q C -0.024 175.977 176.000 0.001 0.000 0.997 1002 Q CA 0.148 55.953 55.803 0.003 0.000 0.925 1002 Q CB 1.387 30.127 28.738 0.004 0.000 1.212 1002 Q HN 0.371 nan 8.270 nan 0.000 0.436 1003 A N 2.567 125.388 122.820 0.002 0.000 2.310 1003 A HA 0.647 4.966 4.320 -0.002 0.000 0.299 1003 A C -0.108 177.475 177.584 -0.002 0.000 1.147 1003 A CA -0.363 51.673 52.037 -0.001 0.000 0.818 1003 A CB 0.829 19.828 19.000 -0.001 0.000 1.096 1003 A HN 0.617 nan 8.150 nan 0.000 0.495 1004 S N -0.098 115.597 115.700 -0.007 0.000 2.664 1004 S HA 0.525 4.994 4.470 -0.002 0.000 0.304 1004 S C -0.166 174.423 174.600 -0.018 0.000 1.099 1004 S CA -0.620 57.572 58.200 -0.013 0.000 1.003 1004 S CB 1.612 64.801 63.200 -0.017 0.000 1.092 1004 S HN 0.592 nan 8.310 nan 0.000 0.525 1005 V N 2.435 122.332 119.914 -0.029 0.000 2.521 1005 V HA 0.256 4.375 4.120 -0.002 0.000 0.286 1005 V C -0.220 175.853 176.094 -0.035 0.000 1.034 1005 V CA -0.029 62.251 62.300 -0.034 0.000 1.045 1005 V CB 0.547 32.338 31.823 -0.052 0.000 0.974 1005 V HN 0.603 nan 8.190 nan 0.000 0.480 1006 V N 3.913 123.811 119.914 -0.027 0.000 2.656 1006 V HA 0.664 4.783 4.120 -0.002 0.000 0.307 1006 V C 0.395 176.476 176.094 -0.023 0.000 1.051 1006 V CA -0.886 61.399 62.300 -0.024 0.000 0.893 1006 V CB 1.974 33.786 31.823 -0.018 0.000 0.999 1006 V HN 0.996 nan 8.190 nan 0.000 0.426 1007 A N 2.559 125.365 122.820 -0.023 0.000 2.491 1007 A HA 0.203 4.522 4.320 -0.002 0.000 0.261 1007 A C 0.918 178.493 177.584 -0.015 0.000 1.101 1007 A CA 0.175 52.200 52.037 -0.020 0.000 0.772 1007 A CB -0.449 18.539 19.000 -0.020 0.000 1.043 1007 A HN 0.934 nan 8.150 nan 0.000 0.501 1008 N N 0.845 119.537 118.700 -0.013 0.000 2.398 1008 N HA 0.026 4.765 4.740 -0.002 0.000 0.188 1008 N C 0.270 175.775 175.510 -0.008 0.000 1.122 1008 N CA 0.903 53.947 53.050 -0.010 0.000 0.866 1008 N CB 0.044 38.526 38.487 -0.008 0.000 0.970 1008 N HN 0.864 nan 8.380 nan 0.000 0.462 1009 Q N -1.151 118.644 119.800 -0.009 0.000 2.534 1009 Q HA 0.260 4.599 4.340 -0.002 0.000 0.290 1009 Q C -1.293 174.702 176.000 -0.009 0.000 0.991 1009 Q CA -1.088 54.711 55.803 -0.008 0.000 0.783 1009 Q CB 0.759 29.493 28.738 -0.007 0.000 1.470 1009 Q HN -0.006 nan 8.270 nan 0.000 0.406 1010 L N 1.629 122.847 121.223 -0.008 0.000 2.540 1010 L HA 0.273 4.612 4.340 -0.002 0.000 0.276 1010 L C -1.164 175.701 176.870 -0.008 0.000 1.212 1010 L CA 0.763 55.598 54.840 -0.008 0.000 0.893 1010 L CB 0.181 42.236 42.059 -0.007 0.000 1.138 1010 L HN 0.632 nan 8.230 nan 0.000 0.491 1011 I N 7.634 128.198 120.570 -0.010 0.000 2.330 1011 I HA 0.345 4.514 4.170 -0.002 0.000 0.286 1011 I C -2.085 174.027 176.117 -0.009 0.000 1.025 1011 I CA -1.871 59.423 61.300 -0.010 0.000 1.197 1011 I CB 1.009 39.000 38.000 -0.014 0.000 1.358 1011 I HN 0.551 nan 8.210 nan 0.000 0.467 1012 P HA 0.112 nan 4.420 nan 0.000 0.272 1012 P C 0.213 177.510 177.300 -0.005 0.000 1.230 1012 P CA -0.375 62.722 63.100 -0.005 0.000 0.788 1012 P CB 0.806 32.504 31.700 -0.003 0.000 0.949 1013 I N 2.371 122.939 120.570 -0.004 0.000 2.948 1013 I HA -0.207 3.962 4.170 -0.002 0.000 0.303 1013 I C 0.384 176.500 176.117 -0.001 0.000 1.224 1013 I CA 0.751 62.049 61.300 -0.003 0.000 1.442 1013 I CB -0.095 37.904 38.000 -0.002 0.000 1.328 1013 I HN 0.481 nan 8.210 nan 0.000 0.578 1014 N N 3.242 121.942 118.700 -0.000 0.000 2.725 1014 N HA -0.159 4.580 4.740 -0.002 0.000 0.249 1014 N C -0.729 174.782 175.510 0.002 0.000 1.103 1014 N CA 1.215 54.267 53.050 0.002 0.000 0.707 1014 N CB -1.445 37.044 38.487 0.003 0.000 1.043 1014 N HN 0.619 nan 8.380 nan 0.000 0.553 1015 T N 0.025 114.580 114.554 0.000 0.000 2.824 1015 T HA 0.645 4.994 4.350 -0.002 0.000 0.280 1015 T C 0.530 175.231 174.700 0.001 0.000 0.995 1015 T CA -0.260 61.840 62.100 0.000 0.000 1.009 1015 T CB 1.727 70.594 68.868 -0.002 0.000 0.955 1015 T HN 0.330 nan 8.240 nan 0.000 0.452 1016 A N 3.918 126.740 122.820 0.003 0.000 2.454 1016 A HA 0.479 4.798 4.320 -0.002 0.000 0.260 1016 A C 0.282 177.868 177.584 0.003 0.000 1.106 1016 A CA -0.414 51.626 52.037 0.005 0.000 0.780 1016 A CB -0.310 18.694 19.000 0.006 0.000 1.044 1016 A HN 0.877 nan 8.150 nan 0.000 0.498 1017 L N 2.883 124.108 121.223 0.003 0.000 2.453 1017 L HA 0.294 4.633 4.340 -0.002 0.000 0.272 1017 L C 1.184 178.056 176.870 0.002 0.000 1.182 1017 L CA 0.123 54.963 54.840 -0.001 0.000 0.858 1017 L CB 0.671 42.728 42.059 -0.003 0.000 1.120 1017 L HN 0.917 nan 8.230 nan 0.000 0.474 1018 T N -0.602 113.952 114.554 -0.000 0.000 2.940 1018 T HA 0.436 4.785 4.350 -0.002 0.000 0.288 1018 T C 1.085 175.785 174.700 -0.000 0.000 1.045 1018 T CA -0.961 61.140 62.100 0.001 0.000 1.018 1018 T CB 1.243 70.111 68.868 0.001 0.000 1.151 1018 T HN 0.421 nan 8.240 nan 0.000 0.529 1019 L N 0.918 122.142 121.223 0.001 0.000 2.079 1019 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 1019 L C 2.679 179.548 176.870 -0.002 0.000 1.081 1019 L CA 0.852 55.692 54.840 0.000 0.000 0.752 1019 L CB -0.531 41.529 42.059 0.002 0.000 0.896 1019 L HN 0.581 nan 8.230 nan 0.000 0.433 1020 V N -0.487 119.426 119.914 -0.002 0.000 2.913 1020 V HA -0.231 3.888 4.120 -0.002 0.000 0.260 1020 V C 2.168 178.259 176.094 -0.005 0.000 1.098 1020 V CA 1.325 63.623 62.300 -0.003 0.000 1.121 1020 V CB -0.436 31.386 31.823 -0.002 0.000 0.714 1020 V HN 0.455 nan 8.190 nan 0.000 0.487 1021 M N -1.195 118.401 119.600 -0.006 0.000 2.506 1021 M HA 0.166 4.645 4.480 -0.002 0.000 0.260 1021 M C 0.580 176.873 176.300 -0.012 0.000 1.104 1021 M CA 1.156 56.450 55.300 -0.009 0.000 1.112 1021 M CB 0.131 32.725 32.600 -0.009 0.000 1.401 1021 M HN 0.207 nan 8.290 nan 0.000 0.473 1022 M N 1.539 121.133 119.600 -0.011 0.000 2.006 1022 M HA 0.312 4.791 4.480 -0.002 0.000 0.314 1022 M C -0.104 176.189 176.300 -0.011 0.000 0.926 1022 M CA -0.385 54.907 55.300 -0.014 0.000 0.906 1022 M CB 1.184 33.775 32.600 -0.014 0.000 1.422 1022 M HN 0.139 nan 8.290 nan 0.000 0.397 1023 R N 1.489 121.982 120.500 -0.011 0.000 2.549 1023 R HA 0.759 5.098 4.340 -0.002 0.000 0.259 1023 R C -0.472 175.821 176.300 -0.010 0.000 1.095 1023 R CA -0.565 55.529 56.100 -0.009 0.000 1.148 1023 R CB 1.013 31.308 30.300 -0.008 0.000 1.181 1023 R HN 0.551 nan 8.270 nan 0.000 0.571 1024 S N -0.996 114.699 115.700 -0.008 0.000 2.542 1024 S HA 0.504 4.973 4.470 -0.002 0.000 0.293 1024 S C -0.933 173.663 174.600 -0.007 0.000 1.089 1024 S CA -0.827 57.368 58.200 -0.008 0.000 0.961 1024 S CB 2.016 65.213 63.200 -0.005 0.000 1.062 1024 S HN 0.818 nan 8.310 nan 0.000 0.483 1025 E N 0.839 121.034 120.200 -0.007 0.000 2.390 1025 E HA 0.418 4.767 4.350 -0.002 0.000 0.280 1025 E C -1.815 174.782 176.600 -0.006 0.000 0.992 1025 E CA -0.917 55.479 56.400 -0.006 0.000 0.790 1025 E CB 2.009 31.704 29.700 -0.007 0.000 1.248 1025 E HN 0.552 nan 8.360 nan 0.000 0.447 1026 V N 3.626 123.538 119.914 -0.004 0.000 2.356 1026 V HA 0.280 4.399 4.120 -0.002 0.000 0.258 1026 V C 0.178 176.269 176.094 -0.004 0.000 1.065 1026 V CA -0.121 62.178 62.300 -0.003 0.000 0.935 1026 V CB 0.005 31.827 31.823 -0.002 0.000 1.061 1026 V HN 0.434 nan 8.190 nan 0.000 0.484 1027 V N 2.332 122.243 119.914 -0.005 0.000 3.102 1027 V HA 0.884 5.003 4.120 -0.002 0.000 0.312 1027 V C -0.279 175.812 176.094 -0.005 0.000 1.135 1027 V CA -0.588 61.709 62.300 -0.005 0.000 1.022 1027 V CB 2.482 34.300 31.823 -0.008 0.000 1.056 1027 V HN 0.611 nan 8.190 nan 0.000 0.436 1028 T N 1.989 116.541 114.554 -0.004 0.000 2.876 1028 T HA 0.695 5.044 4.350 -0.002 0.000 0.289 1028 T C -2.406 172.291 174.700 -0.005 0.000 1.014 1028 T CA -0.789 61.309 62.100 -0.004 0.000 0.986 1028 T CB 1.323 70.190 68.868 -0.002 0.000 1.021 1028 T HN 1.012 nan 8.240 nan 0.000 0.458 1029 P HA 0.280 nan 4.420 nan 0.000 0.271 1029 P C -0.688 176.609 177.300 -0.005 0.000 1.233 1029 P CA -0.469 62.629 63.100 -0.004 0.000 0.789 1029 P CB 0.424 32.122 31.700 -0.003 0.000 0.951 1030 V N 1.147 121.059 119.914 -0.003 0.000 2.508 1030 V HA 0.396 4.515 4.120 -0.002 0.000 0.281 1030 V C 1.294 177.384 176.094 -0.007 0.000 1.041 1030 V CA 0.418 62.716 62.300 -0.003 0.000 1.016 1030 V CB 0.469 32.293 31.823 0.002 0.000 0.984 1030 V HN 0.940 nan 8.190 nan 0.000 0.478 1031 G N 3.934 112.726 108.800 -0.015 0.000 2.641 1031 G HA2 0.567 4.526 3.960 -0.002 0.000 0.239 1031 G HA3 0.567 4.526 3.960 -0.002 0.000 0.239 1031 G C -0.067 174.815 174.900 -0.029 0.000 1.402 1031 G CA -1.114 43.968 45.100 -0.029 0.000 1.046 1031 G HN 0.614 nan 8.290 nan 0.000 0.565 1032 I N 2.272 122.800 120.570 -0.070 0.000 2.752 1032 I HA 0.056 4.225 4.170 -0.002 0.000 0.289 1032 I C -1.883 174.220 176.117 -0.022 0.000 1.197 1032 I CA -0.952 60.306 61.300 -0.069 0.000 1.432 1032 I CB 0.919 38.790 38.000 -0.215 0.000 1.359 1032 I HN 0.133 nan 8.210 nan 0.000 0.571 1033 P HA 0.013 nan 4.420 nan 0.000 0.269 1033 P C 0.261 177.569 177.300 0.014 0.000 1.209 1033 P CA -0.088 63.024 63.100 0.019 0.000 0.776 1033 P CB 0.896 32.617 31.700 0.035 0.000 0.876 1034 A N 3.605 126.429 122.820 0.007 0.000 1.986 1034 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 1034 A C 1.888 179.480 177.584 0.014 0.000 1.171 1034 A CA 2.080 54.120 52.037 0.005 0.000 0.640 1034 A CB -1.251 17.750 19.000 0.002 0.000 0.811 1034 A HN 0.735 nan 8.150 nan 0.000 0.451 1035 E N -0.424 119.788 120.200 0.020 0.000 2.333 1035 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 1035 E C 0.399 177.019 176.600 0.034 0.000 1.007 1035 E CA 1.279 57.693 56.400 0.023 0.000 0.845 1035 E CB -0.280 29.434 29.700 0.022 0.000 0.766 1035 E HN 0.478 nan 8.360 nan 0.000 0.507 1036 D N 0.563 120.992 120.400 0.048 0.000 2.340 1036 D HA 0.080 4.719 4.640 -0.002 0.000 0.220 1036 D C 1.671 178.010 176.300 0.064 0.000 1.039 1036 D CA 0.117 54.163 54.000 0.077 0.000 0.866 1036 D CB 0.023 40.910 40.800 0.145 0.000 0.913 1036 D HN 0.328 nan 8.370 nan 0.000 0.523 1037 I N 1.671 122.261 120.570 0.034 0.000 2.145 1037 I HA -0.250 3.919 4.170 -0.002 0.000 0.244 1037 I C -0.587 175.548 176.117 0.029 0.000 1.075 1037 I CA 1.361 62.674 61.300 0.022 0.000 1.332 1037 I CB -1.236 36.769 38.000 0.009 0.000 1.033 1037 I HN 0.035 nan 8.210 nan 0.000 0.410 1038 P HA -0.163 nan 4.420 nan 0.000 0.215 1038 P C 1.387 178.709 177.300 0.037 0.000 1.153 1038 P CA 1.543 64.660 63.100 0.027 0.000 0.853 1038 P CB -0.187 31.526 31.700 0.022 0.000 0.788 1039 R N -0.631 119.901 120.500 0.054 0.000 2.120 1039 R HA -0.026 4.313 4.340 -0.002 0.000 0.234 1039 R C 2.325 178.678 176.300 0.089 0.000 1.123 1039 R CA 1.034 57.176 56.100 0.070 0.000 0.975 1039 R CB -0.996 29.359 30.300 0.092 0.000 0.866 1039 R HN 0.280 nan 8.270 nan 0.000 0.446 1040 L N 0.960 122.236 121.223 0.087 0.000 2.217 1040 L HA -0.014 4.325 4.340 -0.002 0.000 0.211 1040 L C 0.680 177.574 176.870 0.041 0.000 1.107 1040 L CA 0.166 55.048 54.840 0.070 0.000 0.783 1040 L CB -0.091 41.983 42.059 0.025 0.000 0.919 1040 L HN -0.079 nan 8.230 nan 0.000 0.442 1041 V N 1.263 121.196 119.914 0.031 0.000 2.557 1041 V HA -0.074 4.045 4.120 -0.002 0.000 0.301 1041 V C 1.286 177.394 176.094 0.022 0.000 1.026 1041 V CA 1.102 63.414 62.300 0.020 0.000 1.137 1041 V CB 0.769 32.602 31.823 0.016 0.000 0.917 1041 V HN 0.741 nan 8.190 nan 0.000 0.484 1042 S N 2.474 118.184 115.700 0.017 0.000 2.427 1042 S HA -0.216 4.253 4.470 -0.002 0.000 0.253 1042 S C 0.058 174.670 174.600 0.021 0.000 1.246 1042 S CA 0.997 59.206 58.200 0.016 0.000 1.421 1042 S CB -1.810 61.399 63.200 0.015 0.000 1.769 1042 S HN 0.598 nan 8.310 nan 0.000 0.620 1043 M N 1.815 121.432 119.600 0.029 0.000 2.243 1043 M HA 0.342 4.821 4.480 -0.002 0.000 0.341 1043 M C 0.662 176.977 176.300 0.023 0.000 1.130 1043 M CA 0.344 55.666 55.300 0.037 0.000 1.162 1043 M CB 0.401 33.040 32.600 0.064 0.000 1.497 1043 M HN 0.353 nan 8.290 nan 0.000 0.456 1044 Q N 1.405 121.219 119.800 0.023 0.000 2.230 1044 Q HA 0.465 4.804 4.340 -0.002 0.000 0.253 1044 Q C -0.646 175.359 176.000 0.010 0.000 0.919 1044 Q CA -0.778 55.033 55.803 0.013 0.000 0.908 1044 Q CB 1.988 30.733 28.738 0.013 0.000 1.245 1044 Q HN 0.643 nan 8.270 nan 0.000 0.437 1045 V N 0.352 120.265 119.914 -0.001 0.000 2.881 1045 V HA 0.169 4.288 4.120 -0.002 0.000 0.303 1045 V C 0.400 176.493 176.094 -0.001 0.000 1.070 1045 V CA -0.439 61.857 62.300 -0.007 0.000 1.074 1045 V CB 0.991 32.805 31.823 -0.015 0.000 1.012 1045 V HN 0.944 nan 8.190 nan 0.000 0.482 1046 N N 1.523 120.223 118.700 -0.001 0.000 2.235 1046 N HA 0.187 4.926 4.740 -0.002 0.000 0.209 1046 N C 0.137 175.647 175.510 -0.001 0.000 1.122 1046 N CA -0.402 52.649 53.050 0.003 0.000 0.845 1046 N CB 0.047 38.538 38.487 0.008 0.000 1.004 1046 N HN 0.959 nan 8.380 nan 0.000 0.499 1047 R N -2.464 118.034 120.500 -0.005 0.000 2.712 1047 R HA 0.685 5.024 4.340 -0.002 0.000 0.272 1047 R C -1.542 174.753 176.300 -0.008 0.000 1.032 1047 R CA -0.965 55.132 56.100 -0.005 0.000 0.874 1047 R CB 0.396 30.692 30.300 -0.006 0.000 1.256 1047 R HN -0.080 nan 8.270 nan 0.000 0.468 1048 A N 1.382 124.198 122.820 -0.007 0.000 2.520 1048 A HA 0.413 4.732 4.320 -0.002 0.000 0.245 1048 A C -0.089 177.489 177.584 -0.011 0.000 1.072 1048 A CA -0.306 51.726 52.037 -0.008 0.000 0.761 1048 A CB 0.395 19.391 19.000 -0.006 0.000 1.004 1048 A HN 0.388 nan 8.150 nan 0.000 0.499 1049 V N 6.376 126.282 119.914 -0.013 0.000 2.313 1049 V HA 0.262 4.381 4.120 -0.002 0.000 0.278 1049 V C -2.248 173.837 176.094 -0.014 0.000 1.017 1049 V CA -1.512 60.778 62.300 -0.016 0.000 0.823 1049 V CB 1.135 32.944 31.823 -0.022 0.000 1.010 1049 V HN 0.761 nan 8.190 nan 0.000 0.443 1050 P HA 0.047 nan 4.420 nan 0.000 0.268 1050 P C -0.104 177.189 177.300 -0.012 0.000 1.208 1050 P CA -0.384 62.710 63.100 -0.011 0.000 0.777 1050 P CB 0.493 32.188 31.700 -0.009 0.000 0.875 1051 L N 2.456 123.673 121.223 -0.010 0.000 2.593 1051 L HA 0.180 4.519 4.340 -0.002 0.000 0.287 1051 L C 1.429 178.293 176.870 -0.010 0.000 1.243 1051 L CA 2.068 56.902 54.840 -0.010 0.000 0.890 1051 L CB -1.177 40.878 42.059 -0.008 0.000 1.134 1051 L HN 0.779 nan 8.230 nan 0.000 0.502 1052 G N 2.018 110.811 108.800 -0.011 0.000 2.179 1052 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 1052 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 1052 G C 0.495 175.387 174.900 -0.013 0.000 0.977 1052 G CA 0.388 45.481 45.100 -0.011 0.000 0.641 1052 G HN 0.869 nan 8.290 nan 0.000 0.533 1053 T N 2.083 116.628 114.554 -0.016 0.000 2.884 1053 T HA 0.482 4.831 4.350 -0.002 0.000 0.298 1053 T C 0.699 175.385 174.700 -0.024 0.000 0.998 1053 T CA 0.614 62.703 62.100 -0.018 0.000 1.124 1053 T CB 1.218 70.075 68.868 -0.019 0.000 0.931 1053 T HN 0.234 nan 8.240 nan 0.000 0.531 1054 T N 4.265 118.804 114.554 -0.024 0.000 2.834 1054 T HA 0.227 4.576 4.350 -0.002 0.000 0.298 1054 T C 0.263 174.937 174.700 -0.043 0.000 0.966 1054 T CA -0.535 61.547 62.100 -0.031 0.000 1.141 1054 T CB 0.083 68.936 68.868 -0.026 0.000 0.905 1054 T HN 0.214 nan 8.240 nan 0.000 0.535 1055 L N 4.979 126.167 121.223 -0.058 0.000 2.313 1055 L HA 0.317 4.656 4.340 -0.002 0.000 0.282 1055 L C 0.373 177.178 176.870 -0.109 0.000 1.092 1055 L CA 0.343 55.132 54.840 -0.084 0.000 0.831 1055 L CB 0.413 42.411 42.059 -0.101 0.000 1.159 1055 L HN 0.471 nan 8.230 nan 0.000 0.442 1056 M N 4.897 124.434 119.600 -0.105 0.000 2.598 1056 M HA 0.383 4.862 4.480 -0.002 0.000 0.317 1056 M C -1.504 174.707 176.300 -0.148 0.000 1.201 1056 M CA -2.329 52.911 55.300 -0.099 0.000 0.971 1056 M CB 1.148 33.718 32.600 -0.050 0.000 1.657 1056 M HN 0.177 nan 8.290 nan 0.000 0.470 1057 P HA -0.159 nan 4.420 nan 0.000 0.218 1057 P C 0.469 177.784 177.300 0.025 0.000 1.148 1057 P CA 1.352 64.411 63.100 -0.070 0.000 0.822 1057 P CB 0.020 31.815 31.700 0.158 0.000 0.784 1058 D N -1.813 118.596 120.400 0.014 0.000 2.349 1058 D HA -0.054 4.585 4.640 -0.002 0.000 0.224 1058 D C 1.333 177.635 176.300 0.002 0.000 1.029 1058 D CA 0.589 54.604 54.000 0.025 0.000 0.879 1058 D CB -0.870 39.942 40.800 0.020 0.000 0.906 1058 D HN 0.237 nan 8.370 nan 0.000 0.528 1059 M N -0.086 119.496 119.600 -0.030 0.000 2.441 1059 M HA 0.145 4.624 4.480 -0.002 0.000 0.244 1059 M C -0.198 176.084 176.300 -0.031 0.000 1.122 1059 M CA 0.124 55.404 55.300 -0.035 0.000 1.041 1059 M CB 1.354 33.922 32.600 -0.054 0.000 1.438 1059 M HN -0.205 nan 8.290 nan 0.000 0.484 1060 V N 1.610 121.509 119.914 -0.024 0.000 2.409 1060 V HA 0.247 4.366 4.120 -0.002 0.000 0.291 1060 V C -0.084 176.052 176.094 0.071 0.000 1.020 1060 V CA -1.240 61.062 62.300 0.003 0.000 0.848 1060 V CB 1.496 33.288 31.823 -0.052 0.000 0.990 1060 V HN 0.181 nan 8.190 nan 0.000 0.430 1061 K N 3.203 123.635 120.400 0.054 0.000 2.472 1061 K HA 0.305 4.624 4.320 -0.002 0.000 0.280 1061 K C 1.300 177.947 176.600 0.078 0.000 1.028 1061 K CA 0.929 57.249 56.287 0.055 0.000 1.045 1061 K CB 0.269 32.791 32.500 0.035 0.000 0.902 1061 K HN 1.163 nan 8.250 nan 0.000 0.478 1062 G N 2.531 111.373 108.800 0.071 0.000 2.168 1062 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.263 1062 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.263 1062 G C -0.189 174.753 174.900 0.070 0.000 0.977 1062 G CA 0.277 45.411 45.100 0.056 0.000 0.659 1062 G HN 0.697 nan 8.290 nan 0.000 0.533 1063 Y N 1.353 121.653 120.300 -0.000 0.000 2.425 1063 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 1063 Y C 0.302 176.202 175.900 -0.000 0.000 1.157 1063 Y CA 0.080 58.180 58.100 -0.000 0.000 1.372 1063 Y CB 0.768 39.228 38.460 -0.000 0.000 1.253 1063 Y HN 0.806 nan 8.280 nan 0.000 0.536 1064 A N 5.026 127.354 122.820 -0.821 0.000 2.520 1064 A HA 0.788 5.107 4.320 -0.002 0.000 0.298 1064 A C -0.766 176.295 177.584 -0.870 0.000 1.051 1064 A CA -0.440 51.228 52.037 -0.615 0.000 0.690 1064 A CB 0.583 19.426 19.000 -0.261 0.000 1.281 1064 A HN 1.170 nan 8.150 nan 0.000 0.402 1065 A N 0.000 122.517 122.820 -0.505 0.000 2.254 1065 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1065 A CA 0.000 51.880 52.037 -0.262 0.000 0.836 1065 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 1065 A HN 0.000 nan 8.150 nan 0.000 0.486