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_D 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 0.000 174.620 174.600 0.033 0.000 0.000 1021 S CA 0.000 58.215 58.200 0.025 0.000 0.000 1021 S CB 0.000 63.213 63.200 0.022 0.000 0.000 1022 K N 0.649 121.065 120.400 0.026 0.000 2.097 1022 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 1022 K C 2.488 179.111 176.600 0.039 0.000 1.049 1022 K CA 1.420 57.725 56.287 0.030 0.000 0.933 1022 K CB -0.229 32.282 32.500 0.020 0.000 0.717 1022 K HN 0.461 nan 8.250 nan 0.000 0.442 1023 R N 0.201 120.720 120.500 0.031 0.000 2.081 1023 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 1023 R C 2.428 178.748 176.300 0.034 0.000 1.131 1023 R CA 1.241 57.358 56.100 0.028 0.000 0.960 1023 R CB -1.081 29.231 30.300 0.020 0.000 0.856 1023 R HN 0.444 nan 8.270 nan 0.000 0.436 1024 A N 1.244 124.089 122.820 0.041 0.000 1.898 1024 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 1024 A C 1.834 179.462 177.584 0.072 0.000 1.181 1024 A CA 1.679 53.743 52.037 0.045 0.000 0.620 1024 A CB -0.424 18.604 19.000 0.047 0.000 0.819 1024 A HN 0.368 nan 8.150 nan 0.000 0.442 1025 D N 0.147 120.622 120.400 0.124 0.000 2.178 1025 D HA 0.000 4.640 4.640 -0.001 0.000 0.202 1025 D C 2.144 178.554 176.300 0.184 0.000 0.974 1025 D CA 1.358 55.505 54.000 0.245 0.000 0.841 1025 D CB -0.332 40.609 40.800 0.234 0.000 0.953 1025 D HN 0.424 nan 8.370 nan 0.000 0.478 1026 A N 0.764 123.644 122.820 0.099 0.000 1.929 1026 A HA 0.046 4.366 4.320 -0.001 0.000 0.216 1026 A C 2.348 179.951 177.584 0.031 0.000 1.176 1026 A CA 1.795 53.871 52.037 0.064 0.000 0.628 1026 A CB -0.932 18.094 19.000 0.044 0.000 0.816 1026 A HN 0.284 nan 8.150 nan 0.000 0.444 1027 G N -0.791 108.020 108.800 0.018 0.000 2.421 1027 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.216 1027 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.216 1027 G C 1.584 176.459 174.900 -0.043 0.000 1.171 1027 G CA 1.670 46.765 45.100 -0.008 0.000 0.775 1027 G HN 0.405 nan 8.290 nan 0.000 0.543 1028 T N 1.704 116.210 114.554 -0.079 0.000 2.720 1028 T HA -0.060 4.290 4.350 -0.001 0.000 0.268 1028 T C 2.805 177.397 174.700 -0.179 0.000 1.037 1028 T CA 1.695 63.668 62.100 -0.211 0.000 1.144 1028 T CB -0.433 68.147 68.868 -0.481 0.000 0.864 1028 T HN 0.393 nan 8.240 nan 0.000 0.444 1029 A N 1.270 124.050 122.820 -0.066 0.000 1.908 1029 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 1029 A C 2.620 180.196 177.584 -0.013 0.000 1.181 1029 A CA 2.108 54.146 52.037 0.002 0.000 0.627 1029 A CB -0.928 18.116 19.000 0.073 0.000 0.818 1029 A HN 0.457 nan 8.150 nan 0.000 0.445 1030 S N -0.193 115.498 115.700 -0.015 0.000 2.359 1030 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 1030 S C 2.293 176.878 174.600 -0.025 0.000 1.035 1030 S CA 1.317 59.509 58.200 -0.013 0.000 1.018 1030 S CB -0.479 62.715 63.200 -0.010 0.000 0.876 1030 S HN 0.820 nan 8.310 nan 0.000 0.448 1031 A N 1.097 123.891 122.820 -0.044 0.000 1.930 1031 A HA 0.085 4.404 4.320 -0.001 0.000 0.217 1031 A C 2.108 179.662 177.584 -0.050 0.000 1.175 1031 A CA 0.904 52.912 52.037 -0.048 0.000 0.627 1031 A CB -0.611 18.350 19.000 -0.064 0.000 0.815 1031 A HN 0.436 nan 8.150 nan 0.000 0.443 1032 L N -0.783 120.401 121.223 -0.065 0.000 2.046 1032 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 1032 L C 3.119 179.976 176.870 -0.022 0.000 1.077 1032 L CA 1.065 55.875 54.840 -0.050 0.000 0.747 1032 L CB -0.519 41.507 42.059 -0.055 0.000 0.896 1032 L HN 0.445 nan 8.230 nan 0.000 0.432 1033 A N 0.004 122.816 122.820 -0.013 0.000 1.877 1033 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 1033 A C 2.507 180.087 177.584 -0.007 0.000 1.186 1033 A CA 1.780 53.815 52.037 -0.004 0.000 0.620 1033 A CB -0.767 18.233 19.000 0.001 0.000 0.822 1033 A HN 0.407 nan 8.150 nan 0.000 0.443 1034 A N 0.298 123.111 122.820 -0.011 0.000 1.972 1034 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 1034 A C 2.450 180.027 177.584 -0.010 0.000 1.169 1034 A CA 2.246 54.277 52.037 -0.010 0.000 0.635 1034 A CB -0.941 18.052 19.000 -0.012 0.000 0.810 1034 A HN 1.066 nan 8.150 nan 0.000 0.446 1035 S N -1.265 114.426 115.700 -0.015 0.000 2.447 1035 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 1035 S C 1.390 175.985 174.600 -0.009 0.000 1.006 1035 S CA 1.195 59.386 58.200 -0.014 0.000 0.957 1035 S CB -0.136 63.052 63.200 -0.020 0.000 0.773 1035 S HN 0.517 nan 8.310 nan 0.000 0.507 1036 Q N 0.543 120.339 119.800 -0.007 0.000 2.198 1036 Q HA 0.427 4.766 4.340 -0.001 0.000 0.209 1036 Q C -0.285 175.713 176.000 -0.003 0.000 0.848 1036 Q CA -0.088 55.712 55.803 -0.004 0.000 0.974 1036 Q CB 0.136 28.873 28.738 -0.001 0.000 1.115 1036 Q HN 0.559 nan 8.270 nan 0.000 0.494 1037 L N 3.367 124.588 121.223 -0.004 0.000 2.500 1037 L HA 0.113 4.452 4.340 -0.001 0.000 0.272 1037 L C -1.903 174.965 176.870 -0.003 0.000 1.149 1037 L CA -1.322 53.517 54.840 -0.003 0.000 0.897 1037 L CB -0.057 42.001 42.059 -0.002 0.000 1.178 1037 L HN -0.138 nan 8.230 nan 0.000 0.473 1038 P HA 0.033 nan 4.420 nan 0.000 0.269 1038 P C -0.967 176.330 177.300 -0.004 0.000 1.209 1038 P CA -0.265 62.833 63.100 -0.004 0.000 0.776 1038 P CB 0.549 32.247 31.700 -0.004 0.000 0.876 1039 Q N 1.693 121.490 119.800 -0.006 0.000 2.266 1039 Q HA 0.590 4.930 4.340 -0.001 0.000 0.261 1039 Q C -0.663 175.332 176.000 -0.008 0.000 0.985 1039 Q CA -1.021 54.778 55.803 -0.006 0.000 0.873 1039 Q CB 1.542 30.275 28.738 -0.007 0.000 1.306 1039 Q HN 0.551 nan 8.270 nan 0.000 0.447 1040 A N 1.647 124.463 122.820 -0.007 0.000 2.520 1040 A HA 0.141 4.461 4.320 -0.001 0.000 0.235 1040 A C 0.753 178.329 177.584 -0.013 0.000 1.065 1040 A CA 0.818 52.849 52.037 -0.008 0.000 0.764 1040 A CB 0.087 19.083 19.000 -0.006 0.000 1.002 1040 A HN 0.931 nan 8.150 nan 0.000 0.502 1041 T N -1.226 113.319 114.554 -0.015 0.000 2.969 1041 T HA 0.356 4.706 4.350 -0.001 0.000 0.258 1041 T C 0.397 175.084 174.700 -0.022 0.000 0.962 1041 T CA -0.034 62.054 62.100 -0.020 0.000 0.903 1041 T CB -0.121 68.735 68.868 -0.019 0.000 1.177 1041 T HN 0.497 nan 8.240 nan 0.000 0.511 1042 M N 2.458 122.048 119.600 -0.017 0.000 2.238 1042 M HA 0.475 4.954 4.480 -0.001 0.000 0.350 1042 M C -2.831 173.459 176.300 -0.016 0.000 1.138 1042 M CA -2.259 53.031 55.300 -0.017 0.000 1.040 1042 M CB 1.398 33.990 32.600 -0.013 0.000 1.639 1042 M HN -0.191 nan 8.290 nan 0.000 0.451 1043 P HA 0.079 nan 4.420 nan 0.000 0.265 1043 P C 0.782 178.077 177.300 -0.009 0.000 1.193 1043 P CA 0.835 63.925 63.100 -0.016 0.000 0.765 1043 P CB 0.481 32.170 31.700 -0.018 0.000 0.823 1044 G N 1.524 110.321 108.800 -0.006 0.000 2.162 1044 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 1044 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 1044 G C 0.001 174.901 174.900 -0.001 0.000 0.976 1044 G CA -0.108 44.991 45.100 -0.001 0.000 0.655 1044 G HN 0.543 nan 8.290 nan 0.000 0.533 1045 K N 0.354 120.753 120.400 -0.003 0.000 2.203 1045 K HA 0.653 4.972 4.320 -0.001 0.000 0.251 1045 K C -0.415 176.184 176.600 -0.001 0.000 0.944 1045 K CA -0.533 55.753 56.287 -0.002 0.000 0.829 1045 K CB 1.897 34.394 32.500 -0.004 0.000 1.125 1045 K HN 0.104 nan 8.250 nan 0.000 0.430 1046 S N 1.800 117.501 115.700 0.000 0.000 2.549 1046 S HA 0.495 4.964 4.470 -0.001 0.000 0.297 1046 S C -0.561 174.039 174.600 -0.000 0.000 1.115 1046 S CA -0.761 57.440 58.200 0.001 0.000 1.059 1046 S CB 1.180 64.382 63.200 0.003 0.000 1.046 1046 S HN 0.569 nan 8.310 nan 0.000 0.506 1047 M N 3.580 123.180 119.600 0.000 0.000 2.393 1047 M HA 0.589 5.069 4.480 -0.001 0.000 0.316 1047 M C -1.320 174.980 176.300 0.000 0.000 1.087 1047 M CA -0.874 54.425 55.300 -0.001 0.000 0.937 1047 M CB 1.282 33.880 32.600 -0.002 0.000 1.668 1047 M HN 0.524 nan 8.290 nan 0.000 0.438 1048 V N 2.156 122.070 119.914 0.000 0.000 2.472 1048 V HA 1.031 5.150 4.120 -0.001 0.000 0.290 1048 V C -0.523 175.571 176.094 0.000 0.000 1.037 1048 V CA -0.453 61.847 62.300 0.001 0.000 0.908 1048 V CB 0.700 32.524 31.823 0.001 0.000 0.985 1048 V HN 0.961 nan 8.190 nan 0.000 0.454 1049 A N 5.039 127.860 122.820 0.000 0.000 2.475 1049 A HA 0.936 5.256 4.320 -0.001 0.000 0.301 1049 A C -1.062 176.522 177.584 0.001 0.000 1.059 1049 A CA -0.713 51.324 52.037 0.000 0.000 0.710 1049 A CB 1.842 20.842 19.000 -0.001 0.000 1.288 1049 A HN 1.339 nan 8.150 nan 0.000 0.408 1050 I N 0.504 121.075 120.570 0.001 0.000 2.686 1050 I HA 0.788 4.958 4.170 -0.001 0.000 0.295 1050 I C -0.504 175.614 176.117 0.002 0.000 1.114 1050 I CA -0.556 60.745 61.300 0.002 0.000 1.038 1050 I CB 2.035 40.037 38.000 0.002 0.000 1.238 1050 I HN 1.037 nan 8.210 nan 0.000 0.420 1051 A N 4.411 127.233 122.820 0.002 0.000 2.549 1051 A HA 0.880 5.199 4.320 -0.001 0.000 0.297 1051 A C -0.958 176.629 177.584 0.005 0.000 1.061 1051 A CA -0.295 51.743 52.037 0.003 0.000 0.690 1051 A CB 1.658 20.659 19.000 0.001 0.000 1.287 1051 A HN 0.877 nan 8.150 nan 0.000 0.402 1052 G N 0.031 108.835 108.800 0.007 0.000 2.533 1052 G HA2 0.763 4.722 3.960 -0.001 0.000 0.304 1052 G HA3 0.763 4.722 3.960 -0.001 0.000 0.304 1052 G C -0.412 174.497 174.900 0.015 0.000 1.263 1052 G CA 0.101 45.208 45.100 0.011 0.000 0.964 1052 G HN 1.831 nan 8.290 nan 0.000 0.479 1053 S N -1.244 114.469 115.700 0.022 0.000 2.651 1053 S HA 0.839 5.309 4.470 -0.001 0.000 0.279 1053 S C -0.950 173.679 174.600 0.049 0.000 1.148 1053 S CA -0.692 57.528 58.200 0.034 0.000 0.837 1053 S CB 2.007 65.225 63.200 0.030 0.000 1.138 1053 S HN 1.231 nan 8.310 nan 0.000 0.478 1054 S N 0.512 116.255 115.700 0.071 0.000 2.619 1054 S HA 0.685 5.154 4.470 -0.001 0.000 0.280 1054 S C -2.200 172.494 174.600 0.157 0.000 1.150 1054 S CA -0.495 57.755 58.200 0.084 0.000 0.978 1054 S CB 1.087 64.315 63.200 0.047 0.000 1.041 1054 S HN 0.971 nan 8.310 nan 0.000 0.485 1055 Y N 4.066 124.366 120.300 0.001 0.000 2.323 1055 Y HA 0.334 4.884 4.550 -0.001 0.000 0.322 1055 Y C -0.234 175.666 175.900 0.001 0.000 1.133 1055 Y CA -0.395 57.705 58.100 0.001 0.000 1.093 1055 Y CB 1.058 39.518 38.460 0.001 0.000 1.203 1055 Y HN 0.743 nan 8.280 nan 0.000 0.427 1056 Q N 4.342 123.873 119.800 -0.448 0.000 2.453 1056 Q HA -0.229 4.111 4.340 -0.001 0.000 0.294 1056 Q C 1.095 177.016 176.000 -0.132 0.000 1.295 1056 Q CA 1.736 57.327 55.803 -0.354 0.000 0.853 1056 Q CB -1.633 26.817 28.738 -0.481 0.000 1.193 1056 Q HN 1.632 nan 8.270 nan 0.000 0.461 1057 G N -1.350 107.404 108.800 -0.076 0.000 2.205 1057 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.261 1057 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.261 1057 G C 0.061 174.962 174.900 0.001 0.000 0.980 1057 G CA 0.543 45.625 45.100 -0.030 0.000 0.632 1057 G HN 0.297 nan 8.290 nan 0.000 0.533 1058 Q N 0.581 120.396 119.800 0.026 0.000 2.245 1058 Q HA 0.529 4.869 4.340 -0.001 0.000 0.256 1058 Q C -0.303 175.737 176.000 0.067 0.000 0.942 1058 Q CA -0.529 55.306 55.803 0.053 0.000 0.896 1058 Q CB 1.354 30.140 28.738 0.081 0.000 1.272 1058 Q HN 0.392 nan 8.270 nan 0.000 0.442 1059 N N -0.048 118.681 118.700 0.049 0.000 2.370 1059 N HA 0.654 5.393 4.740 -0.001 0.000 0.303 1059 N C -0.564 174.968 175.510 0.038 0.000 1.103 1059 N CA -0.323 52.753 53.050 0.043 0.000 0.848 1059 N CB 2.093 40.597 38.487 0.028 0.000 1.235 1059 N HN 0.652 nan 8.380 nan 0.000 0.496 1060 G N 0.072 108.892 108.800 0.033 0.000 2.482 1060 G HA2 0.632 4.592 3.960 -0.001 0.000 0.317 1060 G HA3 0.632 4.592 3.960 -0.001 0.000 0.317 1060 G C -1.506 173.403 174.900 0.015 0.000 1.241 1060 G CA -0.279 44.833 45.100 0.021 0.000 0.967 1060 G HN 0.376 nan 8.290 nan 0.000 0.482 1061 L N 1.235 122.464 121.223 0.010 0.000 2.410 1061 L HA 0.872 5.211 4.340 -0.001 0.000 0.270 1061 L C -0.287 176.585 176.870 0.004 0.000 0.983 1061 L CA -0.695 54.149 54.840 0.007 0.000 0.822 1061 L CB 1.853 43.916 42.059 0.007 0.000 1.285 1061 L HN 0.865 nan 8.230 nan 0.000 0.409 1062 A N 5.849 128.671 122.820 0.003 0.000 2.371 1062 A HA 0.847 5.166 4.320 -0.001 0.000 0.311 1062 A C -0.993 176.592 177.584 0.001 0.000 1.068 1062 A CA -0.538 51.500 52.037 0.001 0.000 0.744 1062 A CB 1.119 20.118 19.000 -0.001 0.000 1.239 1062 A HN 0.847 nan 8.150 nan 0.000 0.435 1063 I N -0.180 120.391 120.570 0.001 0.000 2.474 1063 I HA 0.930 5.100 4.170 -0.001 0.000 0.294 1063 I C 0.085 176.203 176.117 0.001 0.000 1.005 1063 I CA -0.793 60.507 61.300 0.001 0.000 1.113 1063 I CB 2.340 40.341 38.000 0.002 0.000 1.289 1063 I HN 0.660 nan 8.210 nan 0.000 0.436 1064 G N 4.580 113.381 108.800 0.001 0.000 2.659 1064 G HA2 0.676 4.636 3.960 -0.001 0.000 0.296 1064 G HA3 0.676 4.636 3.960 -0.001 0.000 0.296 1064 G C -1.137 173.764 174.900 0.002 0.000 1.369 1064 G CA -0.781 44.320 45.100 0.001 0.000 0.937 1064 G HN 0.917 nan 8.290 nan 0.000 0.485 1065 V N -0.889 119.026 119.914 0.003 0.000 2.735 1065 V HA 0.958 5.077 4.120 -0.001 0.000 0.310 1065 V C -0.110 175.987 176.094 0.004 0.000 1.061 1065 V CA -0.691 61.611 62.300 0.003 0.000 0.913 1065 V CB 1.265 33.090 31.823 0.004 0.000 1.005 1065 V HN 1.384 nan 8.190 nan 0.000 0.428 1066 S N 3.085 118.787 115.700 0.004 0.000 2.588 1066 S HA 0.888 5.357 4.470 -0.001 0.000 0.275 1066 S C -0.853 173.749 174.600 0.004 0.000 1.130 1066 S CA -0.952 57.250 58.200 0.004 0.000 0.855 1066 S CB 2.554 65.756 63.200 0.002 0.000 1.116 1066 S HN 1.214 nan 8.310 nan 0.000 0.472 1067 R N 0.986 121.490 120.500 0.006 0.000 2.566 1067 R HA 0.594 4.933 4.340 -0.001 0.000 0.271 1067 R C -1.821 174.483 176.300 0.007 0.000 1.071 1067 R CA -0.661 55.442 56.100 0.006 0.000 0.915 1067 R CB 1.257 31.562 30.300 0.009 0.000 1.228 1067 R HN 0.845 nan 8.270 nan 0.000 0.449 1068 I N 3.097 123.669 120.570 0.002 0.000 2.441 1068 I HA 0.250 4.419 4.170 -0.001 0.000 0.295 1068 I C 0.669 176.788 176.117 0.003 0.000 0.994 1068 I CA -0.854 60.445 61.300 -0.001 0.000 1.144 1068 I CB 2.052 40.045 38.000 -0.012 0.000 1.314 1068 I HN 0.718 nan 8.210 nan 0.000 0.445 1069 S N 2.677 118.381 115.700 0.008 0.000 2.576 1069 S HA 0.030 4.499 4.470 -0.001 0.000 0.272 1069 S C 0.587 175.190 174.600 0.005 0.000 1.352 1069 S CA -0.456 57.752 58.200 0.014 0.000 1.021 1069 S CB 0.882 64.100 63.200 0.029 0.000 0.887 1069 S HN 0.582 nan 8.310 nan 0.000 0.542 1070 D N 1.499 121.904 120.400 0.009 0.000 2.178 1070 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 1070 D C 1.648 177.949 176.300 0.001 0.000 0.980 1070 D CA 1.546 55.549 54.000 0.005 0.000 0.842 1070 D CB -0.455 40.350 40.800 0.009 0.000 0.948 1070 D HN 0.825 nan 8.370 nan 0.000 0.472 1071 N N -0.321 118.382 118.700 0.004 0.000 2.467 1071 N HA 0.008 4.747 4.740 -0.001 0.000 0.184 1071 N C 1.444 176.940 175.510 -0.023 0.000 1.106 1071 N CA 1.118 54.167 53.050 -0.001 0.000 0.892 1071 N CB 0.093 38.588 38.487 0.014 0.000 0.969 1071 N HN 0.181 nan 8.380 nan 0.000 0.454 1072 G N 0.360 109.142 108.800 -0.030 0.000 2.176 1072 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.253 1072 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.253 1072 G C 0.950 175.794 174.900 -0.094 0.000 0.979 1072 G CA 0.590 45.660 45.100 -0.051 0.000 0.641 1072 G HN 0.484 nan 8.290 nan 0.000 0.530 1073 K N -0.618 119.708 120.400 -0.123 0.000 2.262 1073 K HA 0.325 4.645 4.320 -0.001 0.000 0.200 1073 K C 0.743 177.176 176.600 -0.279 0.000 1.049 1073 K CA 0.983 57.090 56.287 -0.299 0.000 0.979 1073 K CB 0.589 32.848 32.500 -0.401 0.000 0.773 1073 K HN 0.301 nan 8.250 nan 0.000 0.474 1074 V N 2.670 122.549 119.914 -0.059 0.000 2.417 1074 V HA 0.358 4.478 4.120 -0.001 0.000 0.291 1074 V C -0.363 175.749 176.094 0.030 0.000 1.024 1074 V CA -0.668 61.667 62.300 0.057 0.000 0.861 1074 V CB 1.542 33.450 31.823 0.141 0.000 0.985 1074 V HN 0.083 nan 8.190 nan 0.000 0.436 1075 I N 6.077 126.670 120.570 0.039 0.000 2.498 1075 I HA 0.576 4.745 4.170 -0.001 0.000 0.290 1075 I C -0.453 175.686 176.117 0.037 0.000 1.032 1075 I CA -0.627 60.688 61.300 0.025 0.000 1.073 1075 I CB 1.988 39.992 38.000 0.007 0.000 1.251 1075 I HN 0.614 nan 8.210 nan 0.000 0.426 1076 I N 3.003 123.590 120.570 0.028 0.000 2.603 1076 I HA 0.701 4.870 4.170 -0.001 0.000 0.300 1076 I C -0.757 175.371 176.117 0.017 0.000 1.017 1076 I CA -0.706 60.610 61.300 0.026 0.000 1.098 1076 I CB 1.877 39.893 38.000 0.026 0.000 1.279 1076 I HN 0.531 nan 8.210 nan 0.000 0.437 1077 R N 5.751 126.261 120.500 0.016 0.000 2.532 1077 R HA 0.755 5.094 4.340 -0.001 0.000 0.297 1077 R C -1.632 174.674 176.300 0.010 0.000 0.984 1077 R CA -0.754 55.353 56.100 0.011 0.000 0.884 1077 R CB 2.423 32.729 30.300 0.009 0.000 1.182 1077 R HN 0.631 nan 8.270 nan 0.000 0.442 1078 L N 1.157 122.384 121.223 0.007 0.000 2.408 1078 L HA 0.655 4.995 4.340 -0.001 0.000 0.268 1078 L C -0.498 176.375 176.870 0.004 0.000 0.986 1078 L CA -0.760 54.084 54.840 0.006 0.000 0.820 1078 L CB 2.362 44.425 42.059 0.007 0.000 1.303 1078 L HN 0.542 nan 8.230 nan 0.000 0.411 1079 S N 0.334 116.035 115.700 0.003 0.000 2.541 1079 S HA 0.817 5.286 4.470 -0.001 0.000 0.271 1079 S C -0.471 174.130 174.600 0.001 0.000 1.133 1079 S CA -0.720 57.481 58.200 0.002 0.000 0.876 1079 S CB 2.301 65.501 63.200 0.000 0.000 1.105 1079 S HN 0.836 nan 8.310 nan 0.000 0.470 1080 G N 1.278 110.079 108.800 0.001 0.000 2.495 1080 G HA2 0.695 4.654 3.960 -0.001 0.000 0.318 1080 G HA3 0.695 4.654 3.960 -0.001 0.000 0.318 1080 G C -0.676 174.224 174.900 0.000 0.000 1.257 1080 G CA -0.662 44.439 45.100 0.001 0.000 0.962 1080 G HN 0.737 nan 8.290 nan 0.000 0.483 1081 T N -1.770 112.784 114.554 0.000 0.000 2.916 1081 T HA 0.819 5.168 4.350 -0.001 0.000 0.292 1081 T C -0.389 174.311 174.700 0.002 0.000 1.055 1081 T CA -0.807 61.293 62.100 0.000 0.000 1.009 1081 T CB 2.362 71.229 68.868 -0.003 0.000 1.118 1081 T HN 0.720 nan 8.240 nan 0.000 0.497 1082 T N 0.463 115.019 114.554 0.003 0.000 2.812 1082 T HA 0.665 5.015 4.350 -0.001 0.000 0.294 1082 T C -1.567 173.138 174.700 0.008 0.000 1.159 1082 T CA -0.808 61.295 62.100 0.005 0.000 1.008 1082 T CB 1.354 70.225 68.868 0.005 0.000 1.289 1082 T HN 1.031 nan 8.240 nan 0.000 0.514 1083 N N -0.613 118.093 118.700 0.010 0.000 3.157 1083 N HA 0.264 5.003 4.740 -0.001 0.000 0.291 1083 N C 0.668 176.187 175.510 0.016 0.000 1.515 1083 N CA -0.530 52.529 53.050 0.015 0.000 0.807 1083 N CB 1.016 39.514 38.487 0.018 0.000 1.672 1083 N HN 0.512 nan 8.380 nan 0.000 0.592 1084 S N -1.099 114.613 115.700 0.020 0.000 2.507 1084 S HA -0.091 4.378 4.470 -0.001 0.000 0.235 1084 S C 0.931 175.540 174.600 0.016 0.000 0.988 1084 S CA 0.644 58.854 58.200 0.018 0.000 0.944 1084 S CB -0.240 62.973 63.200 0.020 0.000 0.762 1084 S HN 0.470 nan 8.310 nan 0.000 0.526 1085 Q N 0.607 120.417 119.800 0.017 0.000 2.319 1085 Q HA 0.275 4.614 4.340 -0.001 0.000 0.202 1085 Q C 1.331 177.338 176.000 0.011 0.000 0.896 1085 Q CA 0.580 56.391 55.803 0.014 0.000 0.942 1085 Q CB 0.090 28.838 28.738 0.016 0.000 1.083 1085 Q HN 0.740 nan 8.270 nan 0.000 0.510 1086 G N 1.757 110.563 108.800 0.010 0.000 2.160 1086 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.251 1086 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.251 1086 G C -0.156 174.748 174.900 0.007 0.000 1.008 1086 G CA 0.059 45.164 45.100 0.008 0.000 0.724 1086 G HN 0.053 nan 8.290 nan 0.000 0.514 1087 K N 1.589 121.994 120.400 0.008 0.000 2.234 1087 K HA 0.524 4.844 4.320 -0.001 0.000 0.277 1087 K C 0.699 177.301 176.600 0.005 0.000 1.038 1087 K CA 0.121 56.412 56.287 0.006 0.000 0.888 1087 K CB 1.405 33.909 32.500 0.007 0.000 1.091 1087 K HN 0.499 nan 8.250 nan 0.000 0.467 1088 T N -1.018 113.538 114.554 0.004 0.000 2.928 1088 T HA 0.738 5.087 4.350 -0.001 0.000 0.284 1088 T C 0.418 175.118 174.700 0.001 0.000 1.008 1088 T CA -0.883 61.218 62.100 0.002 0.000 1.057 1088 T CB 1.820 70.689 68.868 0.003 0.000 1.018 1088 T HN 0.510 nan 8.240 nan 0.000 0.493 1089 G N 0.374 109.174 108.800 0.000 0.000 2.659 1089 G HA2 0.648 4.607 3.960 -0.001 0.000 0.296 1089 G HA3 0.648 4.607 3.960 -0.001 0.000 0.296 1089 G C -0.887 174.012 174.900 -0.001 0.000 1.369 1089 G CA -0.713 44.386 45.100 -0.001 0.000 0.937 1089 G HN 1.388 nan 8.290 nan 0.000 0.485 1090 V N -1.703 118.211 119.914 -0.001 0.000 2.823 1090 V HA 0.999 5.119 4.120 -0.001 0.000 0.312 1090 V C -0.056 176.038 176.094 -0.000 0.000 1.072 1090 V CA -0.826 61.474 62.300 0.000 0.000 0.937 1090 V CB 1.246 33.069 31.823 0.001 0.000 1.013 1090 V HN 1.908 nan 8.190 nan 0.000 0.430 1091 A N 2.418 125.239 122.820 0.001 0.000 2.574 1091 A HA 1.059 5.379 4.320 -0.001 0.000 0.297 1091 A C -0.490 177.096 177.584 0.003 0.000 1.062 1091 A CA -0.177 51.860 52.037 0.001 0.000 0.686 1091 A CB 1.738 20.737 19.000 -0.001 0.000 1.285 1091 A HN 2.567 nan 8.150 nan 0.000 0.403 1092 A N 0.307 123.131 122.820 0.005 0.000 2.549 1092 A HA 0.962 5.282 4.320 -0.001 0.000 0.297 1092 A C -0.194 177.397 177.584 0.011 0.000 1.061 1092 A CA -0.058 51.984 52.037 0.008 0.000 0.690 1092 A CB 1.708 20.713 19.000 0.009 0.000 1.287 1092 A HN 2.367 nan 8.150 nan 0.000 0.402 1093 G N -0.773 108.036 108.800 0.015 0.000 2.659 1093 G HA2 0.689 4.649 3.960 -0.001 0.000 0.296 1093 G HA3 0.689 4.649 3.960 -0.001 0.000 0.296 1093 G C -1.800 173.117 174.900 0.028 0.000 1.369 1093 G CA -0.380 44.732 45.100 0.020 0.000 0.937 1093 G HN 1.712 nan 8.290 nan 0.000 0.485 1094 V N 0.125 120.062 119.914 0.038 0.000 2.789 1094 V HA 0.969 5.088 4.120 -0.001 0.000 0.311 1094 V C 0.038 176.176 176.094 0.074 0.000 1.073 1094 V CA 0.269 62.601 62.300 0.053 0.000 0.921 1094 V CB 1.968 33.822 31.823 0.053 0.000 1.009 1094 V HN 1.458 nan 8.190 nan 0.000 0.426 1095 G N 3.826 112.682 108.800 0.094 0.000 2.612 1095 G HA2 0.635 4.594 3.960 -0.001 0.000 0.298 1095 G HA3 0.635 4.594 3.960 -0.001 0.000 0.298 1095 G C -2.417 172.602 174.900 0.198 0.000 1.336 1095 G CA -0.609 44.568 45.100 0.127 0.000 0.953 1095 G HN 0.874 nan 8.290 nan 0.000 0.482 1096 Y N 0.894 121.260 120.300 0.110 0.000 2.406 1096 Y HA 0.558 5.108 4.550 -0.000 0.000 0.340 1096 Y C -0.228 175.819 175.900 0.245 0.000 0.975 1096 Y CA -0.814 57.376 58.100 0.150 0.000 1.056 1096 Y CB 2.022 40.568 38.460 0.143 0.000 1.210 1096 Y HN 0.678 nan 8.280 nan 0.000 0.448 1097 Q N 5.232 124.873 119.800 -0.264 0.000 2.353 1097 Q HA 0.581 4.920 4.340 -0.001 0.000 0.268 1097 Q C -1.468 174.441 176.000 -0.151 0.000 1.045 1097 Q CA -0.872 54.840 55.803 -0.152 0.000 0.811 1097 Q CB 2.268 30.875 28.738 -0.218 0.000 1.305 1097 Q HN 0.714 nan 8.270 nan 0.000 0.447 1098 W N 0.000 121.224 121.300 -0.127 0.000 2.388 1098 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1098 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 1098 W CB 0.000 29.511 29.460 0.085 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535