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 2gr8_1_E DATA FIRST_RESID 1021 DATA SEQUENCE SKRADAGTAS ALAASQLPQA TMPGKSMVAI AGSSYQGQNG LAIGVSRISD DATA SEQUENCE NGKVIIRLSG TTNSQGKTGV AAGVGYQW 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 1021 S HA 0.000 nan 4.470 nan 0.000 0.000 1021 S C 0.000 174.621 174.600 0.035 0.000 0.000 1021 S CA 0.000 58.216 58.200 0.027 0.000 0.000 1021 S CB 0.000 63.210 63.200 0.016 0.000 0.000 1022 K N 1.242 121.658 120.400 0.027 0.000 2.097 1022 K HA 0.106 4.426 4.320 0.000 0.000 0.205 1022 K C 2.245 178.868 176.600 0.038 0.000 1.050 1022 K CA 1.083 57.388 56.287 0.030 0.000 0.938 1022 K CB -0.131 32.381 32.500 0.020 0.000 0.718 1022 K HN 0.282 nan 8.250 nan 0.000 0.442 1023 R N 0.342 120.860 120.500 0.031 0.000 2.066 1023 R HA -0.082 4.258 4.340 0.000 0.000 0.232 1023 R C 2.386 178.707 176.300 0.034 0.000 1.131 1023 R CA 1.373 57.490 56.100 0.028 0.000 0.955 1023 R CB -0.299 30.012 30.300 0.020 0.000 0.851 1023 R HN 0.174 nan 8.270 nan 0.000 0.432 1024 A N 1.251 124.095 122.820 0.040 0.000 1.930 1024 A HA -0.165 4.155 4.320 0.000 0.000 0.217 1024 A C 1.502 179.128 177.584 0.070 0.000 1.175 1024 A CA 1.674 53.738 52.037 0.044 0.000 0.627 1024 A CB -0.288 18.740 19.000 0.047 0.000 0.815 1024 A HN 0.189 nan 8.150 nan 0.000 0.443 1025 D N 0.102 120.574 120.400 0.122 0.000 2.178 1025 D HA 0.006 4.646 4.640 0.000 0.000 0.202 1025 D C 2.169 178.574 176.300 0.176 0.000 0.974 1025 D CA 1.345 55.489 54.000 0.240 0.000 0.841 1025 D CB -0.364 40.577 40.800 0.235 0.000 0.953 1025 D HN 0.425 nan 8.370 nan 0.000 0.478 1026 A N 0.836 123.714 122.820 0.095 0.000 1.930 1026 A HA 0.017 4.337 4.320 0.000 0.000 0.217 1026 A C 2.358 179.959 177.584 0.028 0.000 1.175 1026 A CA 1.894 53.967 52.037 0.061 0.000 0.627 1026 A CB -0.989 18.036 19.000 0.042 0.000 0.815 1026 A HN 0.289 nan 8.150 nan 0.000 0.443 1027 G N -0.894 107.914 108.800 0.014 0.000 2.421 1027 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 1027 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 1027 G C 1.584 176.455 174.900 -0.048 0.000 1.171 1027 G CA 1.658 46.750 45.100 -0.012 0.000 0.775 1027 G HN 0.408 nan 8.290 nan 0.000 0.543 1028 T N 1.716 116.217 114.554 -0.088 0.000 2.720 1028 T HA -0.066 4.284 4.350 0.000 0.000 0.268 1028 T C 2.802 177.384 174.700 -0.196 0.000 1.037 1028 T CA 1.697 63.663 62.100 -0.224 0.000 1.144 1028 T CB -0.428 68.140 68.868 -0.500 0.000 0.864 1028 T HN 0.393 nan 8.240 nan 0.000 0.444 1029 A N 1.264 124.034 122.820 -0.083 0.000 1.908 1029 A HA -0.128 4.192 4.320 0.000 0.000 0.218 1029 A C 2.627 180.200 177.584 -0.018 0.000 1.181 1029 A CA 2.108 54.140 52.037 -0.007 0.000 0.627 1029 A CB -0.970 18.072 19.000 0.070 0.000 0.818 1029 A HN 0.450 nan 8.150 nan 0.000 0.445 1030 S N -0.213 115.476 115.700 -0.018 0.000 2.359 1030 S HA -0.109 4.361 4.470 0.000 0.000 0.224 1030 S C 2.301 176.884 174.600 -0.027 0.000 1.035 1030 S CA 1.405 59.595 58.200 -0.016 0.000 1.018 1030 S CB -0.503 62.690 63.200 -0.012 0.000 0.876 1030 S HN 0.826 nan 8.310 nan 0.000 0.448 1031 A N 1.047 123.839 122.820 -0.047 0.000 1.930 1031 A HA 0.069 4.389 4.320 0.000 0.000 0.217 1031 A C 2.118 179.671 177.584 -0.053 0.000 1.175 1031 A CA 0.944 52.950 52.037 -0.051 0.000 0.627 1031 A CB -0.629 18.332 19.000 -0.066 0.000 0.815 1031 A HN 0.440 nan 8.150 nan 0.000 0.443 1032 L N -0.771 120.411 121.223 -0.068 0.000 2.046 1032 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1032 L C 3.120 179.976 176.870 -0.023 0.000 1.077 1032 L CA 1.116 55.924 54.840 -0.053 0.000 0.747 1032 L CB -0.518 41.505 42.059 -0.060 0.000 0.896 1032 L HN 0.447 nan 8.230 nan 0.000 0.432 1033 A N -0.059 122.752 122.820 -0.015 0.000 1.877 1033 A HA -0.181 4.139 4.320 0.000 0.000 0.216 1033 A C 2.514 180.093 177.584 -0.008 0.000 1.186 1033 A CA 1.722 53.756 52.037 -0.005 0.000 0.620 1033 A CB -0.772 18.228 19.000 -0.000 0.000 0.822 1033 A HN 0.405 nan 8.150 nan 0.000 0.443 1034 A N 0.345 123.158 122.820 -0.012 0.000 1.978 1034 A HA -0.108 4.212 4.320 0.000 0.000 0.220 1034 A C 2.462 180.039 177.584 -0.011 0.000 1.170 1034 A CA 2.329 54.359 52.037 -0.011 0.000 0.636 1034 A CB -0.956 18.036 19.000 -0.013 0.000 0.810 1034 A HN 1.071 nan 8.150 nan 0.000 0.448 1035 S N -1.320 114.370 115.700 -0.015 0.000 2.447 1035 S HA -0.105 4.365 4.470 0.000 0.000 0.233 1035 S C 1.434 176.028 174.600 -0.010 0.000 1.006 1035 S CA 1.182 59.373 58.200 -0.014 0.000 0.957 1035 S CB -0.145 63.043 63.200 -0.020 0.000 0.773 1035 S HN 0.517 nan 8.310 nan 0.000 0.507 1036 Q N 0.583 120.379 119.800 -0.008 0.000 2.247 1036 Q HA 0.422 4.762 4.340 0.000 0.000 0.204 1036 Q C -0.185 175.813 176.000 -0.003 0.000 0.872 1036 Q CA -0.075 55.726 55.803 -0.004 0.000 0.951 1036 Q CB 0.021 28.758 28.738 -0.002 0.000 1.099 1036 Q HN 0.565 nan 8.270 nan 0.000 0.501 1037 L N 3.356 124.576 121.223 -0.004 0.000 2.500 1037 L HA 0.107 4.447 4.340 0.000 0.000 0.272 1037 L C -1.899 174.969 176.870 -0.003 0.000 1.149 1037 L CA -1.330 53.509 54.840 -0.002 0.000 0.897 1037 L CB -0.073 41.985 42.059 -0.002 0.000 1.178 1037 L HN -0.130 nan 8.230 nan 0.000 0.473 1038 P HA 0.033 nan 4.420 nan 0.000 0.269 1038 P C -0.998 176.300 177.300 -0.003 0.000 1.215 1038 P CA -0.287 62.810 63.100 -0.004 0.000 0.780 1038 P CB 0.540 32.238 31.700 -0.003 0.000 0.898 1039 Q N 1.560 121.358 119.800 -0.005 0.000 2.306 1039 Q HA 0.595 4.935 4.340 0.000 0.000 0.265 1039 Q C -0.745 175.253 176.000 -0.005 0.000 1.022 1039 Q CA -1.051 54.750 55.803 -0.004 0.000 0.853 1039 Q CB 1.600 30.335 28.738 -0.005 0.000 1.327 1039 Q HN 0.547 nan 8.270 nan 0.000 0.449 1040 A N 1.700 124.519 122.820 -0.003 0.000 2.531 1040 A HA 0.138 4.458 4.320 0.000 0.000 0.236 1040 A C 0.756 178.336 177.584 -0.007 0.000 1.062 1040 A CA 0.833 52.867 52.037 -0.004 0.000 0.760 1040 A CB 0.058 19.057 19.000 -0.001 0.000 0.995 1040 A HN 0.919 nan 8.150 nan 0.000 0.501 1041 T N -0.976 113.573 114.554 -0.009 0.000 2.975 1041 T HA 0.381 4.731 4.350 0.000 0.000 0.261 1041 T C 0.382 175.073 174.700 -0.014 0.000 0.984 1041 T CA -0.021 62.071 62.100 -0.014 0.000 0.911 1041 T CB -0.123 68.736 68.868 -0.015 0.000 1.127 1041 T HN 0.498 nan 8.240 nan 0.000 0.514 1042 M N 2.338 121.932 119.600 -0.010 0.000 2.336 1042 M HA 0.486 4.966 4.480 0.000 0.000 0.342 1042 M C -2.846 173.451 176.300 -0.006 0.000 1.128 1042 M CA -2.312 52.983 55.300 -0.009 0.000 1.016 1042 M CB 1.678 34.274 32.600 -0.006 0.000 1.665 1042 M HN -0.198 nan 8.290 nan 0.000 0.445 1043 P HA 0.089 nan 4.420 nan 0.000 0.265 1043 P C 0.757 178.058 177.300 0.002 0.000 1.193 1043 P CA 0.790 63.889 63.100 -0.002 0.000 0.765 1043 P CB 0.488 32.186 31.700 -0.003 0.000 0.823 1044 G N 1.445 110.249 108.800 0.006 0.000 2.162 1044 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 1044 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 1044 G C 0.006 174.910 174.900 0.006 0.000 0.976 1044 G CA -0.036 45.069 45.100 0.008 0.000 0.655 1044 G HN 0.547 nan 8.290 nan 0.000 0.533 1045 K N 0.328 120.731 120.400 0.005 0.000 2.203 1045 K HA 0.635 4.955 4.320 0.000 0.000 0.251 1045 K C -0.371 176.232 176.600 0.004 0.000 0.944 1045 K CA -0.518 55.772 56.287 0.004 0.000 0.829 1045 K CB 1.791 34.292 32.500 0.001 0.000 1.125 1045 K HN 0.103 nan 8.250 nan 0.000 0.430 1046 S N 1.941 117.644 115.700 0.004 0.000 2.565 1046 S HA 0.487 4.957 4.470 0.000 0.000 0.290 1046 S C -0.622 173.980 174.600 0.003 0.000 1.150 1046 S CA -0.742 57.461 58.200 0.005 0.000 1.058 1046 S CB 1.074 64.278 63.200 0.005 0.000 1.032 1046 S HN 0.564 nan 8.310 nan 0.000 0.510 1047 M N 3.249 122.850 119.600 0.003 0.000 2.326 1047 M HA 0.579 5.059 4.480 0.000 0.000 0.306 1047 M C -1.907 174.395 176.300 0.002 0.000 1.054 1047 M CA -0.603 54.698 55.300 0.002 0.000 0.922 1047 M CB 1.232 33.833 32.600 0.001 0.000 1.632 1047 M HN 0.391 nan 8.290 nan 0.000 0.436 1048 V N 4.084 123.999 119.914 0.002 0.000 2.435 1048 V HA 0.912 5.032 4.120 0.000 0.000 0.290 1048 V C -0.200 175.895 176.094 0.001 0.000 1.030 1048 V CA -0.488 61.813 62.300 0.002 0.000 0.881 1048 V CB 1.253 33.077 31.823 0.002 0.000 0.983 1048 V HN 0.953 nan 8.190 nan 0.000 0.445 1049 A N 5.266 128.087 122.820 0.001 0.000 2.454 1049 A HA 0.947 5.267 4.320 0.000 0.000 0.302 1049 A C -1.181 176.404 177.584 0.001 0.000 1.079 1049 A CA -0.604 51.433 52.037 0.001 0.000 0.731 1049 A CB 1.693 20.694 19.000 0.000 0.000 1.299 1049 A HN 0.847 nan 8.150 nan 0.000 0.413 1050 I N 0.309 120.879 120.570 0.001 0.000 2.686 1050 I HA 0.759 4.929 4.170 0.000 0.000 0.295 1050 I C -0.524 175.594 176.117 0.002 0.000 1.114 1050 I CA -0.487 60.814 61.300 0.002 0.000 1.038 1050 I CB 1.983 39.984 38.000 0.002 0.000 1.238 1050 I HN 1.030 nan 8.210 nan 0.000 0.420 1051 A N 4.445 127.266 122.820 0.002 0.000 2.572 1051 A HA 0.919 5.239 4.320 0.000 0.000 0.295 1051 A C -0.970 176.617 177.584 0.005 0.000 1.072 1051 A CA -0.257 51.782 52.037 0.003 0.000 0.691 1051 A CB 1.705 20.706 19.000 0.001 0.000 1.291 1051 A HN 0.892 nan 8.150 nan 0.000 0.404 1052 G N -0.244 108.560 108.800 0.007 0.000 2.605 1052 G HA2 0.817 4.777 3.960 0.000 0.000 0.296 1052 G HA3 0.817 4.777 3.960 0.000 0.000 0.296 1052 G C -0.560 174.349 174.900 0.015 0.000 1.304 1052 G CA 0.052 45.158 45.100 0.011 0.000 0.941 1052 G HN 1.942 nan 8.290 nan 0.000 0.475 1053 S N -1.229 114.485 115.700 0.022 0.000 2.570 1053 S HA 0.825 5.295 4.470 0.000 0.000 0.270 1053 S C -0.958 173.673 174.600 0.051 0.000 1.149 1053 S CA -0.696 57.524 58.200 0.035 0.000 0.837 1053 S CB 1.899 65.117 63.200 0.031 0.000 1.124 1053 S HN 0.845 nan 8.310 nan 0.000 0.465 1054 S N 1.168 116.911 115.700 0.071 0.000 2.557 1054 S HA 0.715 5.185 4.470 0.000 0.000 0.291 1054 S C -1.968 172.727 174.600 0.158 0.000 1.116 1054 S CA -0.546 57.705 58.200 0.084 0.000 0.992 1054 S CB 1.090 64.318 63.200 0.047 0.000 1.028 1054 S HN 0.769 nan 8.310 nan 0.000 0.484 1055 Y N 2.605 122.906 120.300 0.000 0.000 2.323 1055 Y HA 0.259 4.809 4.550 0.000 0.000 0.322 1055 Y C -0.231 175.669 175.900 0.000 0.000 1.133 1055 Y CA -0.482 57.618 58.100 0.000 0.000 1.093 1055 Y CB 0.827 39.287 38.460 0.001 0.000 1.203 1055 Y HN 0.678 nan 8.280 nan 0.000 0.427 1056 Q N 4.339 123.880 119.800 -0.430 0.000 2.453 1056 Q HA -0.231 4.109 4.340 0.000 0.000 0.294 1056 Q C 1.091 177.015 176.000 -0.126 0.000 1.295 1056 Q CA 1.728 57.325 55.803 -0.343 0.000 0.853 1056 Q CB -1.607 26.845 28.738 -0.476 0.000 1.193 1056 Q HN 1.609 nan 8.270 nan 0.000 0.461 1057 G N -1.388 107.369 108.800 -0.072 0.000 2.205 1057 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 1057 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 1057 G C 0.083 174.984 174.900 0.003 0.000 0.980 1057 G CA 0.560 45.643 45.100 -0.029 0.000 0.632 1057 G HN 0.304 nan 8.290 nan 0.000 0.533 1058 Q N 0.483 120.300 119.800 0.028 0.000 2.226 1058 Q HA 0.536 4.876 4.340 0.000 0.000 0.256 1058 Q C -0.224 175.817 176.000 0.067 0.000 0.962 1058 Q CA -0.527 55.309 55.803 0.055 0.000 0.887 1058 Q CB 1.263 30.051 28.738 0.083 0.000 1.282 1058 Q HN 0.423 nan 8.270 nan 0.000 0.449 1059 N N -0.227 118.503 118.700 0.050 0.000 2.319 1059 N HA 0.632 5.372 4.740 0.000 0.000 0.305 1059 N C -0.678 174.854 175.510 0.038 0.000 1.103 1059 N CA -0.334 52.743 53.050 0.044 0.000 0.815 1059 N CB 2.206 40.710 38.487 0.029 0.000 1.288 1059 N HN 0.643 nan 8.380 nan 0.000 0.493 1060 G N 0.290 109.110 108.800 0.033 0.000 2.448 1060 G HA2 0.612 4.572 3.960 0.000 0.000 0.324 1060 G HA3 0.612 4.572 3.960 0.000 0.000 0.324 1060 G C -1.450 173.459 174.900 0.014 0.000 1.203 1060 G CA -0.279 44.833 45.100 0.020 0.000 0.954 1060 G HN 0.364 nan 8.290 nan 0.000 0.480 1061 L N 1.428 122.657 121.223 0.009 0.000 2.409 1061 L HA 0.876 5.217 4.340 0.000 0.000 0.272 1061 L C -0.295 176.578 176.870 0.004 0.000 0.980 1061 L CA -0.816 54.029 54.840 0.007 0.000 0.826 1061 L CB 1.726 43.789 42.059 0.007 0.000 1.268 1061 L HN 0.855 nan 8.230 nan 0.000 0.407 1062 A N 5.904 128.725 122.820 0.002 0.000 2.371 1062 A HA 0.854 5.174 4.320 0.000 0.000 0.311 1062 A C -0.979 176.605 177.584 0.001 0.000 1.068 1062 A CA -0.544 51.493 52.037 0.001 0.000 0.744 1062 A CB 1.175 20.174 19.000 -0.002 0.000 1.239 1062 A HN 0.894 nan 8.150 nan 0.000 0.435 1063 I N -0.262 120.309 120.570 0.001 0.000 2.509 1063 I HA 0.924 5.094 4.170 0.000 0.000 0.293 1063 I C 0.039 176.157 176.117 0.001 0.000 1.020 1063 I CA -0.780 60.521 61.300 0.002 0.000 1.088 1063 I CB 2.331 40.332 38.000 0.002 0.000 1.267 1063 I HN 0.664 nan 8.210 nan 0.000 0.430 1064 G N 4.799 113.600 108.800 0.001 0.000 2.620 1064 G HA2 0.677 4.637 3.960 0.000 0.000 0.301 1064 G HA3 0.677 4.637 3.960 0.000 0.000 0.301 1064 G C -1.130 173.772 174.900 0.002 0.000 1.347 1064 G CA -0.780 44.321 45.100 0.002 0.000 0.971 1064 G HN 0.945 nan 8.290 nan 0.000 0.488 1065 V N -0.820 119.096 119.914 0.003 0.000 2.735 1065 V HA 0.957 5.077 4.120 0.000 0.000 0.310 1065 V C -0.165 175.932 176.094 0.005 0.000 1.061 1065 V CA -0.707 61.595 62.300 0.004 0.000 0.913 1065 V CB 1.283 33.108 31.823 0.005 0.000 1.005 1065 V HN 1.383 nan 8.190 nan 0.000 0.428 1066 S N 3.164 118.867 115.700 0.005 0.000 2.564 1066 S HA 0.898 5.368 4.470 0.000 0.000 0.274 1066 S C -0.852 173.753 174.600 0.008 0.000 1.124 1066 S CA -0.960 57.244 58.200 0.007 0.000 0.869 1066 S CB 2.540 65.743 63.200 0.005 0.000 1.105 1066 S HN 1.228 nan 8.310 nan 0.000 0.472 1067 R N 0.912 121.419 120.500 0.011 0.000 2.626 1067 R HA 0.663 5.003 4.340 0.000 0.000 0.274 1067 R C -1.767 174.542 176.300 0.015 0.000 1.031 1067 R CA -0.703 55.404 56.100 0.012 0.000 0.898 1067 R CB 1.296 31.604 30.300 0.013 0.000 1.222 1067 R HN 0.835 nan 8.270 nan 0.000 0.455 1068 I N 2.951 123.528 120.570 0.013 0.000 2.441 1068 I HA 0.276 4.446 4.170 0.000 0.000 0.295 1068 I C 0.550 176.678 176.117 0.018 0.000 0.994 1068 I CA -0.908 60.401 61.300 0.015 0.000 1.144 1068 I CB 2.071 40.074 38.000 0.005 0.000 1.314 1068 I HN 0.750 nan 8.210 nan 0.000 0.445 1069 S N 2.576 118.292 115.700 0.028 0.000 2.580 1069 S HA 0.031 4.501 4.470 0.000 0.000 0.266 1069 S C 0.580 175.194 174.600 0.023 0.000 1.354 1069 S CA -0.416 57.803 58.200 0.031 0.000 1.008 1069 S CB 0.882 64.111 63.200 0.049 0.000 0.898 1069 S HN 0.587 nan 8.310 nan 0.000 0.555 1070 D N 1.578 121.992 120.400 0.023 0.000 2.149 1070 D HA -0.134 4.506 4.640 0.000 0.000 0.198 1070 D C 1.678 177.988 176.300 0.017 0.000 0.990 1070 D CA 1.740 55.750 54.000 0.018 0.000 0.839 1070 D CB -0.520 40.290 40.800 0.017 0.000 0.948 1070 D HN 0.841 nan 8.370 nan 0.000 0.460 1071 N N -0.370 118.345 118.700 0.025 0.000 2.467 1071 N HA 0.013 4.753 4.740 0.000 0.000 0.184 1071 N C 1.433 176.951 175.510 0.013 0.000 1.106 1071 N CA 1.140 54.205 53.050 0.025 0.000 0.892 1071 N CB -0.024 38.487 38.487 0.040 0.000 0.969 1071 N HN 0.191 nan 8.380 nan 0.000 0.454 1072 G N 0.191 108.997 108.800 0.010 0.000 2.176 1072 G HA2 -0.356 3.604 3.960 0.000 0.000 0.253 1072 G HA3 -0.356 3.604 3.960 0.000 0.000 0.253 1072 G C 0.913 175.798 174.900 -0.026 0.000 0.979 1072 G CA 0.609 45.704 45.100 -0.008 0.000 0.641 1072 G HN 0.503 nan 8.290 nan 0.000 0.530 1073 K N -0.614 119.777 120.400 -0.014 0.000 2.262 1073 K HA 0.336 4.656 4.320 0.000 0.000 0.200 1073 K C 0.702 177.290 176.600 -0.020 0.000 1.049 1073 K CA 0.948 57.184 56.287 -0.084 0.000 0.979 1073 K CB 0.729 33.199 32.500 -0.051 0.000 0.773 1073 K HN 0.305 nan 8.250 nan 0.000 0.474 1074 V N 2.784 122.748 119.914 0.084 0.000 2.417 1074 V HA 0.367 4.487 4.120 0.000 0.000 0.291 1074 V C -0.395 175.741 176.094 0.071 0.000 1.024 1074 V CA -0.710 61.669 62.300 0.132 0.000 0.861 1074 V CB 1.620 33.539 31.823 0.160 0.000 0.985 1074 V HN 0.087 nan 8.190 nan 0.000 0.436 1075 I N 5.670 126.280 120.570 0.067 0.000 2.465 1075 I HA 0.557 4.727 4.170 0.000 0.000 0.291 1075 I C -0.764 175.380 176.117 0.044 0.000 1.014 1075 I CA -0.488 60.837 61.300 0.041 0.000 1.093 1075 I CB 2.162 40.175 38.000 0.023 0.000 1.267 1075 I HN 0.414 nan 8.210 nan 0.000 0.431 1076 I N 5.683 126.273 120.570 0.033 0.000 2.474 1076 I HA 0.505 4.675 4.170 0.000 0.000 0.294 1076 I C -0.373 175.756 176.117 0.020 0.000 1.005 1076 I CA -0.655 60.663 61.300 0.028 0.000 1.113 1076 I CB 1.923 39.939 38.000 0.027 0.000 1.289 1076 I HN 0.465 nan 8.210 nan 0.000 0.436 1077 R N 6.488 126.999 120.500 0.017 0.000 2.561 1077 R HA 0.774 5.114 4.340 0.000 0.000 0.297 1077 R C -1.555 174.751 176.300 0.010 0.000 0.969 1077 R CA -0.789 55.318 56.100 0.012 0.000 0.879 1077 R CB 2.355 32.661 30.300 0.010 0.000 1.178 1077 R HN 0.488 nan 8.270 nan 0.000 0.445 1078 L N 0.796 122.024 121.223 0.008 0.000 2.401 1078 L HA 0.642 4.982 4.340 0.000 0.000 0.266 1078 L C -0.398 176.474 176.870 0.004 0.000 0.991 1078 L CA -0.829 54.014 54.840 0.006 0.000 0.818 1078 L CB 2.242 44.305 42.059 0.007 0.000 1.321 1078 L HN 0.511 nan 8.230 nan 0.000 0.413 1079 S N 0.628 116.329 115.700 0.003 0.000 2.536 1079 S HA 0.852 5.322 4.470 0.000 0.000 0.271 1079 S C -0.787 173.814 174.600 0.001 0.000 1.134 1079 S CA -0.382 57.818 58.200 0.001 0.000 0.897 1079 S CB 1.993 65.193 63.200 -0.000 0.000 1.094 1079 S HN 0.840 nan 8.310 nan 0.000 0.473 1080 G N 2.006 110.806 108.800 0.001 0.000 2.513 1080 G HA2 0.653 4.613 3.960 0.000 0.000 0.317 1080 G HA3 0.653 4.613 3.960 0.000 0.000 0.317 1080 G C -0.512 174.388 174.900 0.000 0.000 1.277 1080 G CA -0.517 44.583 45.100 0.001 0.000 0.955 1080 G HN 0.921 nan 8.290 nan 0.000 0.484 1081 T N -1.601 112.953 114.554 -0.000 0.000 2.916 1081 T HA 0.818 5.168 4.350 0.000 0.000 0.292 1081 T C -0.366 174.335 174.700 0.001 0.000 1.055 1081 T CA -0.801 61.298 62.100 -0.001 0.000 1.009 1081 T CB 2.392 71.258 68.868 -0.004 0.000 1.118 1081 T HN 0.674 nan 8.240 nan 0.000 0.497 1082 T N 0.478 115.033 114.554 0.003 0.000 2.812 1082 T HA 0.670 5.020 4.350 0.000 0.000 0.294 1082 T C -1.591 173.113 174.700 0.007 0.000 1.159 1082 T CA -0.818 61.284 62.100 0.004 0.000 1.008 1082 T CB 1.347 70.218 68.868 0.005 0.000 1.289 1082 T HN 1.029 nan 8.240 nan 0.000 0.514 1083 N N -0.702 118.004 118.700 0.009 0.000 2.902 1083 N HA 0.251 4.991 4.740 0.000 0.000 0.268 1083 N C 0.683 176.202 175.510 0.016 0.000 1.450 1083 N CA -0.493 52.566 53.050 0.014 0.000 0.819 1083 N CB 1.072 39.570 38.487 0.018 0.000 1.540 1083 N HN 0.524 nan 8.380 nan 0.000 0.545 1084 S N -1.113 114.599 115.700 0.020 0.000 2.547 1084 S HA -0.106 4.364 4.470 0.000 0.000 0.235 1084 S C 0.866 175.475 174.600 0.016 0.000 0.980 1084 S CA 0.712 58.923 58.200 0.018 0.000 0.941 1084 S CB -0.267 62.946 63.200 0.021 0.000 0.763 1084 S HN 0.490 nan 8.310 nan 0.000 0.532 1085 Q N 0.510 120.320 119.800 0.017 0.000 2.282 1085 Q HA 0.284 4.624 4.340 0.000 0.000 0.206 1085 Q C 1.275 177.281 176.000 0.011 0.000 0.878 1085 Q CA 0.537 56.349 55.803 0.014 0.000 0.944 1085 Q CB 0.222 28.970 28.738 0.017 0.000 1.100 1085 Q HN 0.739 nan 8.270 nan 0.000 0.509 1086 G N 1.889 110.695 108.800 0.010 0.000 2.160 1086 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 1086 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 1086 G C -0.146 174.758 174.900 0.007 0.000 1.008 1086 G CA 0.104 45.208 45.100 0.008 0.000 0.724 1086 G HN 0.044 nan 8.290 nan 0.000 0.514 1087 K N 1.624 122.029 120.400 0.007 0.000 2.234 1087 K HA 0.507 4.827 4.320 0.000 0.000 0.277 1087 K C 0.747 177.349 176.600 0.004 0.000 1.038 1087 K CA 0.116 56.406 56.287 0.006 0.000 0.888 1087 K CB 1.322 33.826 32.500 0.006 0.000 1.091 1087 K HN 0.496 nan 8.250 nan 0.000 0.467 1088 T N -0.891 113.665 114.554 0.003 0.000 2.922 1088 T HA 0.709 5.059 4.350 0.000 0.000 0.285 1088 T C 0.473 175.174 174.700 0.001 0.000 1.005 1088 T CA -0.845 61.256 62.100 0.002 0.000 1.061 1088 T CB 1.741 70.610 68.868 0.002 0.000 1.007 1088 T HN 0.505 nan 8.240 nan 0.000 0.502 1089 G N 0.305 109.105 108.800 -0.000 0.000 2.612 1089 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 1089 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 1089 G C -0.950 173.949 174.900 -0.001 0.000 1.336 1089 G CA -0.776 44.323 45.100 -0.002 0.000 0.953 1089 G HN 1.416 nan 8.290 nan 0.000 0.482 1090 V N -2.000 117.913 119.914 -0.001 0.000 2.789 1090 V HA 0.979 5.100 4.120 0.000 0.000 0.311 1090 V C -0.138 175.956 176.094 -0.000 0.000 1.073 1090 V CA -0.865 61.434 62.300 -0.000 0.000 0.921 1090 V CB 1.155 32.979 31.823 0.001 0.000 1.009 1090 V HN 1.857 nan 8.190 nan 0.000 0.426 1091 A N 2.647 125.467 122.820 0.000 0.000 2.549 1091 A HA 1.070 5.390 4.320 0.000 0.000 0.297 1091 A C -0.462 177.124 177.584 0.003 0.000 1.061 1091 A CA -0.197 51.840 52.037 0.001 0.000 0.690 1091 A CB 1.870 20.869 19.000 -0.001 0.000 1.287 1091 A HN 2.558 nan 8.150 nan 0.000 0.402 1092 A N 0.465 123.288 122.820 0.005 0.000 2.486 1092 A HA 0.921 5.241 4.320 0.000 0.000 0.300 1092 A C -0.179 177.412 177.584 0.011 0.000 1.048 1092 A CA 0.000 52.042 52.037 0.008 0.000 0.696 1092 A CB 1.657 20.662 19.000 0.008 0.000 1.278 1092 A HN 2.271 nan 8.150 nan 0.000 0.405 1093 G N -0.463 108.346 108.800 0.014 0.000 2.620 1093 G HA2 0.675 4.635 3.960 0.000 0.000 0.301 1093 G HA3 0.675 4.635 3.960 0.000 0.000 0.301 1093 G C -1.698 173.219 174.900 0.027 0.000 1.347 1093 G CA -0.519 44.593 45.100 0.020 0.000 0.971 1093 G HN 1.573 nan 8.290 nan 0.000 0.488 1094 V N 0.200 120.135 119.914 0.036 0.000 2.876 1094 V HA 0.988 5.108 4.120 0.000 0.000 0.312 1094 V C 0.071 176.207 176.094 0.071 0.000 1.085 1094 V CA 0.240 62.570 62.300 0.050 0.000 0.945 1094 V CB 2.104 33.955 31.823 0.047 0.000 1.017 1094 V HN 1.428 nan 8.190 nan 0.000 0.428 1095 G N 3.503 112.360 108.800 0.095 0.000 2.696 1095 G HA2 0.608 4.568 3.960 0.000 0.000 0.295 1095 G HA3 0.608 4.568 3.960 0.000 0.000 0.295 1095 G C -2.453 172.571 174.900 0.207 0.000 1.398 1095 G CA -0.570 44.608 45.100 0.130 0.000 0.920 1095 G HN 0.946 nan 8.290 nan 0.000 0.492 1096 Y N 1.076 121.447 120.300 0.117 0.000 2.373 1096 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 1096 Y C -0.245 175.817 175.900 0.269 0.000 0.979 1096 Y CA -0.854 57.344 58.100 0.162 0.000 1.080 1096 Y CB 1.906 40.455 38.460 0.148 0.000 1.190 1096 Y HN 0.716 nan 8.280 nan 0.000 0.446 1097 Q N 5.267 124.841 119.800 -0.377 0.000 2.342 1097 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 1097 Q C -1.468 174.323 176.000 -0.350 0.000 1.038 1097 Q CA -0.831 54.798 55.803 -0.291 0.000 0.832 1097 Q CB 2.464 31.058 28.738 -0.240 0.000 1.323 1097 Q HN 0.745 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.101 121.300 -0.331 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.219 57.345 -0.209 0.000 1.226 1098 W CB 0.000 29.412 29.460 -0.080 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535