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_F 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 63.210 63.200 0.017 0.000 0.000 1022 K N 1.314 121.728 120.400 0.025 0.000 2.097 1022 K HA -0.019 4.301 4.320 -0.001 0.000 0.206 1022 K C 2.336 178.958 176.600 0.037 0.000 1.049 1022 K CA 1.393 57.697 56.287 0.028 0.000 0.933 1022 K CB -0.101 32.409 32.500 0.018 0.000 0.717 1022 K HN 0.158 nan 8.250 nan 0.000 0.442 1023 R N 0.168 120.686 120.500 0.030 0.000 2.075 1023 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 1023 R C 2.436 178.757 176.300 0.035 0.000 1.126 1023 R CA 1.187 57.304 56.100 0.028 0.000 0.963 1023 R CB -1.092 29.220 30.300 0.020 0.000 0.858 1023 R HN 0.439 nan 8.270 nan 0.000 0.435 1024 A N 1.473 124.318 122.820 0.042 0.000 1.902 1024 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 1024 A C 1.855 179.485 177.584 0.077 0.000 1.181 1024 A CA 1.838 53.904 52.037 0.048 0.000 0.623 1024 A CB -0.517 18.513 19.000 0.050 0.000 0.818 1024 A HN 0.388 nan 8.150 nan 0.000 0.443 1025 D N 0.107 120.582 120.400 0.125 0.000 2.178 1025 D HA -0.013 4.626 4.640 -0.001 0.000 0.202 1025 D C 2.161 178.570 176.300 0.182 0.000 0.974 1025 D CA 1.370 55.515 54.000 0.242 0.000 0.841 1025 D CB -0.389 40.541 40.800 0.217 0.000 0.953 1025 D HN 0.434 nan 8.370 nan 0.000 0.478 1026 A N 0.823 123.702 122.820 0.098 0.000 1.930 1026 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 1026 A C 2.372 179.977 177.584 0.035 0.000 1.175 1026 A CA 1.907 53.983 52.037 0.064 0.000 0.627 1026 A CB -0.997 18.029 19.000 0.043 0.000 0.815 1026 A HN 0.294 nan 8.150 nan 0.000 0.443 1027 G N -0.999 107.814 108.800 0.021 0.000 2.421 1027 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 1027 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 1027 G C 1.577 176.455 174.900 -0.038 0.000 1.171 1027 G CA 1.639 46.736 45.100 -0.005 0.000 0.775 1027 G HN 0.412 nan 8.290 nan 0.000 0.543 1028 T N 1.661 116.173 114.554 -0.070 0.000 2.720 1028 T HA -0.035 4.315 4.350 -0.001 0.000 0.268 1028 T C 2.810 177.406 174.700 -0.175 0.000 1.037 1028 T CA 1.613 63.593 62.100 -0.199 0.000 1.144 1028 T CB -0.397 68.203 68.868 -0.448 0.000 0.864 1028 T HN 0.383 nan 8.240 nan 0.000 0.444 1029 A N 1.242 124.025 122.820 -0.062 0.000 1.908 1029 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 1029 A C 2.622 180.199 177.584 -0.012 0.000 1.181 1029 A CA 2.072 54.111 52.037 0.003 0.000 0.627 1029 A CB -0.939 18.107 19.000 0.076 0.000 0.818 1029 A HN 0.447 nan 8.150 nan 0.000 0.445 1030 S N -0.232 115.460 115.700 -0.013 0.000 2.359 1030 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 1030 S C 2.292 176.878 174.600 -0.024 0.000 1.035 1030 S CA 1.365 59.558 58.200 -0.012 0.000 1.018 1030 S CB -0.475 62.720 63.200 -0.009 0.000 0.876 1030 S HN 0.819 nan 8.310 nan 0.000 0.448 1031 A N 1.015 123.810 122.820 -0.043 0.000 1.929 1031 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 1031 A C 2.106 179.660 177.584 -0.051 0.000 1.176 1031 A CA 0.885 52.894 52.037 -0.048 0.000 0.628 1031 A CB -0.603 18.360 19.000 -0.062 0.000 0.816 1031 A HN 0.438 nan 8.150 nan 0.000 0.444 1032 L N -0.763 120.420 121.223 -0.066 0.000 2.046 1032 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 1032 L C 3.118 179.974 176.870 -0.024 0.000 1.077 1032 L CA 1.100 55.908 54.840 -0.054 0.000 0.747 1032 L CB -0.508 41.514 42.059 -0.062 0.000 0.896 1032 L HN 0.449 nan 8.230 nan 0.000 0.432 1033 A N -0.042 122.769 122.820 -0.015 0.000 1.877 1033 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 1033 A C 2.515 180.094 177.584 -0.008 0.000 1.186 1033 A CA 1.726 53.760 52.037 -0.005 0.000 0.620 1033 A CB -0.812 18.189 19.000 0.000 0.000 0.822 1033 A HN 0.401 nan 8.150 nan 0.000 0.443 1034 A N 0.343 123.156 122.820 -0.011 0.000 1.978 1034 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 1034 A C 2.437 180.015 177.584 -0.011 0.000 1.170 1034 A CA 2.341 54.373 52.037 -0.010 0.000 0.636 1034 A CB -0.976 18.017 19.000 -0.012 0.000 0.810 1034 A HN 1.102 nan 8.150 nan 0.000 0.448 1035 S N -1.454 114.237 115.700 -0.015 0.000 2.474 1035 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 1035 S C 1.396 175.989 174.600 -0.011 0.000 0.997 1035 S CA 1.146 59.337 58.200 -0.015 0.000 0.949 1035 S CB -0.101 63.086 63.200 -0.022 0.000 0.766 1035 S HN 0.531 nan 8.310 nan 0.000 0.517 1036 Q N 0.424 120.219 119.800 -0.008 0.000 2.219 1036 Q HA 0.419 4.759 4.340 -0.001 0.000 0.209 1036 Q C -0.213 175.785 176.000 -0.003 0.000 0.854 1036 Q CA -0.089 55.711 55.803 -0.005 0.000 0.960 1036 Q CB 0.218 28.954 28.738 -0.002 0.000 1.116 1036 Q HN 0.553 nan 8.270 nan 0.000 0.500 1037 L N 3.532 124.753 121.223 -0.004 0.000 2.562 1037 L HA 0.090 4.430 4.340 -0.001 0.000 0.271 1037 L C -1.926 174.942 176.870 -0.003 0.000 1.167 1037 L CA -1.244 53.594 54.840 -0.002 0.000 0.917 1037 L CB -0.115 41.943 42.059 -0.002 0.000 1.187 1037 L HN -0.150 nan 8.230 nan 0.000 0.482 1038 P HA 0.050 nan 4.420 nan 0.000 0.271 1038 P C -0.966 176.333 177.300 -0.003 0.000 1.216 1038 P CA -0.309 62.789 63.100 -0.003 0.000 0.776 1038 P CB 0.590 32.288 31.700 -0.003 0.000 0.881 1039 Q N 1.935 121.733 119.800 -0.004 0.000 2.235 1039 Q HA 0.582 4.922 4.340 -0.001 0.000 0.256 1039 Q C -0.615 175.382 176.000 -0.004 0.000 0.951 1039 Q CA -1.003 54.798 55.803 -0.003 0.000 0.890 1039 Q CB 1.411 30.146 28.738 -0.004 0.000 1.279 1039 Q HN 0.550 nan 8.270 nan 0.000 0.444 1040 A N 1.766 124.585 122.820 -0.002 0.000 2.520 1040 A HA 0.128 4.447 4.320 -0.001 0.000 0.235 1040 A C 0.740 178.321 177.584 -0.006 0.000 1.065 1040 A CA 0.792 52.827 52.037 -0.002 0.000 0.764 1040 A CB 0.062 19.063 19.000 0.001 0.000 1.002 1040 A HN 0.922 nan 8.150 nan 0.000 0.502 1041 T N -1.106 113.443 114.554 -0.008 0.000 2.975 1041 T HA 0.389 4.739 4.350 -0.001 0.000 0.261 1041 T C 0.328 175.020 174.700 -0.012 0.000 0.984 1041 T CA -0.021 62.071 62.100 -0.012 0.000 0.911 1041 T CB -0.135 68.725 68.868 -0.014 0.000 1.127 1041 T HN 0.498 nan 8.240 nan 0.000 0.514 1042 M N 3.233 122.829 119.600 -0.007 0.000 2.294 1042 M HA 0.460 4.940 4.480 -0.001 0.000 0.335 1042 M C -2.765 173.533 176.300 -0.003 0.000 1.079 1042 M CA -2.422 52.874 55.300 -0.006 0.000 0.982 1042 M CB 1.879 34.477 32.600 -0.005 0.000 1.651 1042 M HN -0.160 nan 8.290 nan 0.000 0.437 1043 P HA 0.044 nan 4.420 nan 0.000 0.265 1043 P C 0.796 178.100 177.300 0.006 0.000 1.193 1043 P CA 0.808 63.909 63.100 0.002 0.000 0.765 1043 P CB 0.597 32.298 31.700 0.002 0.000 0.823 1044 G N 2.020 110.826 108.800 0.009 0.000 2.179 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 0.078 174.982 174.900 0.008 0.000 0.977 1044 G CA 0.064 45.170 45.100 0.010 0.000 0.641 1044 G HN 0.585 nan 8.290 nan 0.000 0.533 1045 K N 0.316 120.720 120.400 0.006 0.000 2.156 1045 K HA 0.664 4.984 4.320 -0.001 0.000 0.250 1045 K C -0.443 176.160 176.600 0.006 0.000 0.955 1045 K CA -0.483 55.807 56.287 0.005 0.000 0.855 1045 K CB 1.732 34.234 32.500 0.003 0.000 1.101 1045 K HN 0.103 nan 8.250 nan 0.000 0.434 1046 S N 1.774 117.477 115.700 0.005 0.000 2.501 1046 S HA 0.450 4.920 4.470 -0.001 0.000 0.301 1046 S C -0.767 173.835 174.600 0.004 0.000 1.096 1046 S CA -0.753 57.450 58.200 0.005 0.000 1.063 1046 S CB 1.147 64.350 63.200 0.006 0.000 1.042 1046 S HN 0.557 nan 8.310 nan 0.000 0.494 1047 M N 4.203 123.805 119.600 0.003 0.000 2.243 1047 M HA 0.556 5.036 4.480 -0.001 0.000 0.324 1047 M C -1.084 175.217 176.300 0.003 0.000 1.031 1047 M CA -0.836 54.465 55.300 0.002 0.000 0.949 1047 M CB 0.973 33.573 32.600 0.001 0.000 1.615 1047 M HN 0.515 nan 8.290 nan 0.000 0.430 1048 V N 2.603 122.519 119.914 0.002 0.000 2.481 1048 V HA 1.024 5.143 4.120 -0.001 0.000 0.286 1048 V C -0.394 175.701 176.094 0.002 0.000 1.042 1048 V CA -0.449 61.852 62.300 0.002 0.000 0.928 1048 V CB 0.648 32.473 31.823 0.002 0.000 0.986 1048 V HN 0.967 nan 8.190 nan 0.000 0.462 1049 A N 5.574 128.395 122.820 0.002 0.000 2.515 1049 A HA 0.958 5.278 4.320 -0.001 0.000 0.298 1049 A C -0.752 176.833 177.584 0.002 0.000 1.059 1049 A CA -0.773 51.265 52.037 0.001 0.000 0.698 1049 A CB 1.776 20.777 19.000 0.001 0.000 1.289 1049 A HN 1.589 nan 8.150 nan 0.000 0.404 1050 I N -1.482 119.089 120.570 0.002 0.000 2.730 1050 I HA 0.947 5.116 4.170 -0.001 0.000 0.298 1050 I C -0.265 175.853 176.117 0.002 0.000 1.089 1050 I CA -1.046 60.255 61.300 0.002 0.000 1.041 1050 I CB 2.222 40.224 38.000 0.003 0.000 1.235 1050 I HN 0.945 nan 8.210 nan 0.000 0.423 1051 A N 2.875 125.696 122.820 0.003 0.000 2.572 1051 A HA 0.977 5.297 4.320 -0.001 0.000 0.295 1051 A C -0.680 176.907 177.584 0.005 0.000 1.072 1051 A CA -0.347 51.692 52.037 0.003 0.000 0.691 1051 A CB 1.736 20.737 19.000 0.001 0.000 1.291 1051 A HN 1.204 nan 8.150 nan 0.000 0.404 1052 G N -0.302 108.503 108.800 0.007 0.000 2.619 1052 G HA2 0.810 4.769 3.960 -0.001 0.000 0.296 1052 G HA3 0.810 4.769 3.960 -0.001 0.000 0.296 1052 G C -0.601 174.308 174.900 0.015 0.000 1.334 1052 G CA 0.118 45.224 45.100 0.011 0.000 0.934 1052 G HN 1.931 nan 8.290 nan 0.000 0.476 1053 S N -1.446 114.267 115.700 0.022 0.000 2.596 1053 S HA 0.836 5.306 4.470 -0.001 0.000 0.270 1053 S C -1.061 173.569 174.600 0.050 0.000 1.155 1053 S CA -0.656 57.564 58.200 0.034 0.000 0.827 1053 S CB 1.898 65.116 63.200 0.030 0.000 1.130 1053 S HN 1.341 nan 8.310 nan 0.000 0.467 1054 S N 0.547 116.290 115.700 0.072 0.000 2.614 1054 S HA 0.695 5.164 4.470 -0.001 0.000 0.288 1054 S C -2.190 172.505 174.600 0.157 0.000 1.137 1054 S CA -0.480 57.771 58.200 0.084 0.000 0.992 1054 S CB 1.056 64.284 63.200 0.047 0.000 1.026 1054 S HN 0.966 nan 8.310 nan 0.000 0.486 1055 Y N 4.090 124.390 120.300 0.000 0.000 2.330 1055 Y HA 0.331 4.881 4.550 -0.001 0.000 0.324 1055 Y C -0.206 175.694 175.900 0.000 0.000 1.093 1055 Y CA -0.407 57.693 58.100 0.000 0.000 1.103 1055 Y CB 1.058 39.519 38.460 0.001 0.000 1.183 1055 Y HN 0.750 nan 8.280 nan 0.000 0.433 1056 Q N 4.380 123.907 119.800 -0.456 0.000 2.453 1056 Q HA -0.237 4.103 4.340 -0.001 0.000 0.294 1056 Q C 1.107 177.025 176.000 -0.137 0.000 1.295 1056 Q CA 1.714 57.301 55.803 -0.360 0.000 0.853 1056 Q CB -1.614 26.827 28.738 -0.495 0.000 1.193 1056 Q HN 1.597 nan 8.270 nan 0.000 0.461 1057 G N -1.335 107.418 108.800 -0.079 0.000 2.199 1057 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 1057 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 1057 G C 0.091 174.991 174.900 -0.001 0.000 0.982 1057 G CA 0.534 45.615 45.100 -0.033 0.000 0.632 1057 G HN 0.308 nan 8.290 nan 0.000 0.529 1058 Q N 0.663 120.477 119.800 0.022 0.000 2.222 1058 Q HA 0.519 4.859 4.340 -0.001 0.000 0.252 1058 Q C -0.282 175.757 176.000 0.065 0.000 0.926 1058 Q CA -0.481 55.352 55.803 0.050 0.000 0.899 1058 Q CB 1.266 30.051 28.738 0.078 0.000 1.250 1058 Q HN 0.413 nan 8.270 nan 0.000 0.441 1059 N N -0.025 118.704 118.700 0.048 0.000 2.370 1059 N HA 0.620 5.360 4.740 -0.001 0.000 0.303 1059 N C -0.552 174.981 175.510 0.038 0.000 1.103 1059 N CA -0.325 52.751 53.050 0.043 0.000 0.848 1059 N CB 2.081 40.585 38.487 0.028 0.000 1.235 1059 N HN 0.644 nan 8.380 nan 0.000 0.496 1060 G N 0.141 108.961 108.800 0.034 0.000 2.448 1060 G HA2 0.631 4.591 3.960 -0.001 0.000 0.324 1060 G HA3 0.631 4.591 3.960 -0.001 0.000 0.324 1060 G C -1.419 173.490 174.900 0.015 0.000 1.203 1060 G CA -0.284 44.829 45.100 0.022 0.000 0.954 1060 G HN 0.382 nan 8.290 nan 0.000 0.480 1061 L N 1.334 122.563 121.223 0.010 0.000 2.438 1061 L HA 0.867 5.207 4.340 -0.001 0.000 0.270 1061 L C -0.288 176.585 176.870 0.004 0.000 0.972 1061 L CA -0.644 54.201 54.840 0.008 0.000 0.831 1061 L CB 1.860 43.924 42.059 0.008 0.000 1.273 1061 L HN 0.854 nan 8.230 nan 0.000 0.405 1062 A N 5.656 128.478 122.820 0.003 0.000 2.371 1062 A HA 0.860 5.180 4.320 -0.001 0.000 0.311 1062 A C -0.988 176.598 177.584 0.002 0.000 1.068 1062 A CA -0.552 51.486 52.037 0.001 0.000 0.744 1062 A CB 1.167 20.167 19.000 -0.001 0.000 1.239 1062 A HN 0.842 nan 8.150 nan 0.000 0.435 1063 I N -0.404 120.167 120.570 0.002 0.000 2.530 1063 I HA 0.937 5.106 4.170 -0.001 0.000 0.297 1063 I C 0.125 176.243 176.117 0.002 0.000 1.011 1063 I CA -0.829 60.472 61.300 0.002 0.000 1.107 1063 I CB 2.404 40.406 38.000 0.002 0.000 1.285 1063 I HN 0.680 nan 8.210 nan 0.000 0.436 1064 G N 4.302 113.103 108.800 0.002 0.000 2.706 1064 G HA2 0.656 4.615 3.960 -0.001 0.000 0.297 1064 G HA3 0.656 4.615 3.960 -0.001 0.000 0.297 1064 G C -1.197 173.705 174.900 0.003 0.000 1.403 1064 G CA -0.753 44.348 45.100 0.002 0.000 0.954 1064 G HN 0.940 nan 8.290 nan 0.000 0.500 1065 V N -0.760 119.157 119.914 0.004 0.000 2.735 1065 V HA 0.965 5.085 4.120 -0.001 0.000 0.310 1065 V C -0.143 175.954 176.094 0.006 0.000 1.061 1065 V CA -0.705 61.598 62.300 0.005 0.000 0.913 1065 V CB 1.316 33.143 31.823 0.005 0.000 1.005 1065 V HN 1.436 nan 8.190 nan 0.000 0.428 1066 S N 3.123 118.826 115.700 0.006 0.000 2.564 1066 S HA 0.882 5.352 4.470 -0.001 0.000 0.274 1066 S C -0.879 173.726 174.600 0.009 0.000 1.124 1066 S CA -0.945 57.260 58.200 0.008 0.000 0.869 1066 S CB 2.487 65.691 63.200 0.006 0.000 1.105 1066 S HN 1.284 nan 8.310 nan 0.000 0.472 1067 R N 1.171 121.678 120.500 0.012 0.000 2.626 1067 R HA 0.653 4.992 4.340 -0.001 0.000 0.274 1067 R C -1.772 174.538 176.300 0.017 0.000 1.031 1067 R CA -0.770 55.338 56.100 0.013 0.000 0.898 1067 R CB 1.276 31.584 30.300 0.014 0.000 1.222 1067 R HN 0.836 nan 8.270 nan 0.000 0.455 1068 I N 3.154 123.733 120.570 0.015 0.000 2.412 1068 I HA 0.247 4.416 4.170 -0.001 0.000 0.296 1068 I C 0.589 176.719 176.117 0.022 0.000 0.987 1068 I CA -0.889 60.422 61.300 0.018 0.000 1.180 1068 I CB 2.032 40.038 38.000 0.009 0.000 1.340 1068 I HN 0.754 nan 8.210 nan 0.000 0.455 1069 S N 2.852 118.572 115.700 0.032 0.000 2.576 1069 S HA 0.017 4.487 4.470 -0.001 0.000 0.272 1069 S C 0.651 175.268 174.600 0.028 0.000 1.352 1069 S CA -0.481 57.740 58.200 0.035 0.000 1.021 1069 S CB 0.861 64.093 63.200 0.053 0.000 0.887 1069 S HN 0.583 nan 8.310 nan 0.000 0.542 1070 D N 1.854 122.270 120.400 0.026 0.000 2.158 1070 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 1070 D C 1.667 177.980 176.300 0.022 0.000 0.995 1070 D CA 1.893 55.905 54.000 0.021 0.000 0.846 1070 D CB -0.600 40.212 40.800 0.020 0.000 0.941 1070 D HN 0.868 nan 8.370 nan 0.000 0.456 1071 N N -0.379 118.340 118.700 0.032 0.000 2.515 1071 N HA 0.015 4.754 4.740 -0.001 0.000 0.185 1071 N C 1.446 176.973 175.510 0.027 0.000 1.109 1071 N CA 1.182 54.252 53.050 0.034 0.000 0.903 1071 N CB -0.106 38.411 38.487 0.050 0.000 0.969 1071 N HN 0.206 nan 8.380 nan 0.000 0.450 1072 G N -0.097 108.717 108.800 0.023 0.000 2.176 1072 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.253 1072 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.253 1072 G C 0.948 175.846 174.900 -0.002 0.000 0.979 1072 G CA 0.632 45.736 45.100 0.007 0.000 0.641 1072 G HN 0.485 nan 8.290 nan 0.000 0.530 1073 K N -0.671 119.745 120.400 0.027 0.000 2.137 1073 K HA 0.343 4.663 4.320 -0.001 0.000 0.202 1073 K C 0.921 177.561 176.600 0.068 0.000 1.052 1073 K CA 1.188 57.480 56.287 0.007 0.000 0.961 1073 K CB 0.399 32.983 32.500 0.140 0.000 0.741 1073 K HN 0.301 nan 8.250 nan 0.000 0.452 1074 V N 2.307 122.297 119.914 0.127 0.000 2.459 1074 V HA 0.367 4.486 4.120 -0.001 0.000 0.295 1074 V C -0.416 175.726 176.094 0.081 0.000 1.029 1074 V CA -0.731 61.659 62.300 0.150 0.000 0.874 1074 V CB 1.644 33.562 31.823 0.158 0.000 0.985 1074 V HN 0.097 nan 8.190 nan 0.000 0.438 1075 I N 5.438 126.052 120.570 0.074 0.000 2.498 1075 I HA 0.556 4.726 4.170 -0.001 0.000 0.290 1075 I C -0.824 175.320 176.117 0.046 0.000 1.032 1075 I CA -0.479 60.848 61.300 0.046 0.000 1.073 1075 I CB 2.191 40.208 38.000 0.028 0.000 1.251 1075 I HN 0.416 nan 8.210 nan 0.000 0.426 1076 I N 5.647 126.237 120.570 0.034 0.000 2.509 1076 I HA 0.497 4.667 4.170 -0.001 0.000 0.293 1076 I C -0.395 175.734 176.117 0.020 0.000 1.020 1076 I CA -0.630 60.687 61.300 0.029 0.000 1.088 1076 I CB 1.874 39.890 38.000 0.027 0.000 1.267 1076 I HN 0.457 nan 8.210 nan 0.000 0.430 1077 R N 5.228 125.739 120.500 0.018 0.000 2.534 1077 R HA 0.730 5.070 4.340 -0.001 0.000 0.301 1077 R C -1.565 174.742 176.300 0.010 0.000 0.961 1077 R CA -0.946 55.161 56.100 0.012 0.000 0.871 1077 R CB 2.710 33.016 30.300 0.010 0.000 1.170 1077 R HN 0.367 nan 8.270 nan 0.000 0.446 1078 L N 0.887 122.115 121.223 0.008 0.000 2.408 1078 L HA 0.612 4.952 4.340 -0.001 0.000 0.268 1078 L C -1.153 175.719 176.870 0.004 0.000 0.986 1078 L CA -0.127 54.717 54.840 0.006 0.000 0.820 1078 L CB 2.349 44.412 42.059 0.007 0.000 1.303 1078 L HN 0.602 nan 8.230 nan 0.000 0.411 1079 S N 2.370 118.072 115.700 0.003 0.000 2.540 1079 S HA 0.901 5.371 4.470 -0.001 0.000 0.275 1079 S C -0.730 173.870 174.600 0.001 0.000 1.123 1079 S CA -0.052 58.149 58.200 0.002 0.000 0.907 1079 S CB 1.455 64.655 63.200 0.000 0.000 1.081 1079 S HN 1.068 nan 8.310 nan 0.000 0.476 1080 G N 2.076 110.876 108.800 0.001 0.000 2.461 1080 G HA2 0.651 4.611 3.960 -0.001 0.000 0.323 1080 G HA3 0.651 4.611 3.960 -0.001 0.000 0.323 1080 G C -0.498 174.403 174.900 0.001 0.000 1.229 1080 G CA -0.534 44.566 45.100 0.001 0.000 0.941 1080 G HN 0.923 nan 8.290 nan 0.000 0.477 1081 T N -1.618 112.936 114.554 0.000 0.000 2.916 1081 T HA 0.818 5.167 4.350 -0.001 0.000 0.292 1081 T C -0.382 174.320 174.700 0.002 0.000 1.055 1081 T CA -0.803 61.298 62.100 0.000 0.000 1.009 1081 T CB 2.387 71.253 68.868 -0.002 0.000 1.118 1081 T HN 0.687 nan 8.240 nan 0.000 0.497 1082 T N 0.432 114.988 114.554 0.004 0.000 2.812 1082 T HA 0.666 5.016 4.350 -0.001 0.000 0.294 1082 T C -1.589 173.115 174.700 0.008 0.000 1.159 1082 T CA -0.814 61.289 62.100 0.005 0.000 1.008 1082 T CB 1.361 70.232 68.868 0.006 0.000 1.289 1082 T HN 1.031 nan 8.240 nan 0.000 0.514 1083 N N -0.705 118.001 118.700 0.010 0.000 3.157 1083 N HA 0.258 4.997 4.740 -0.001 0.000 0.291 1083 N C 0.664 176.184 175.510 0.016 0.000 1.515 1083 N CA -0.491 52.568 53.050 0.015 0.000 0.807 1083 N CB 1.072 39.571 38.487 0.019 0.000 1.672 1083 N HN 0.526 nan 8.380 nan 0.000 0.592 1084 S N -1.192 114.520 115.700 0.020 0.000 2.547 1084 S HA -0.093 4.376 4.470 -0.001 0.000 0.235 1084 S C 0.837 175.446 174.600 0.016 0.000 0.980 1084 S CA 0.665 58.876 58.200 0.018 0.000 0.941 1084 S CB -0.260 62.952 63.200 0.020 0.000 0.763 1084 S HN 0.484 nan 8.310 nan 0.000 0.532 1085 Q N 0.448 120.258 119.800 0.017 0.000 2.282 1085 Q HA 0.283 4.622 4.340 -0.001 0.000 0.206 1085 Q C 1.268 177.275 176.000 0.011 0.000 0.878 1085 Q CA 0.551 56.363 55.803 0.014 0.000 0.944 1085 Q CB 0.334 29.082 28.738 0.017 0.000 1.100 1085 Q HN 0.741 nan 8.270 nan 0.000 0.509 1086 G N 1.906 110.712 108.800 0.010 0.000 2.160 1086 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.251 1086 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.251 1086 G C -0.147 174.757 174.900 0.007 0.000 1.008 1086 G CA 0.070 45.175 45.100 0.008 0.000 0.724 1086 G HN 0.035 nan 8.290 nan 0.000 0.514 1087 K N 1.659 122.064 120.400 0.008 0.000 2.234 1087 K HA 0.510 4.830 4.320 -0.001 0.000 0.277 1087 K C 0.732 177.335 176.600 0.005 0.000 1.038 1087 K CA 0.125 56.416 56.287 0.007 0.000 0.888 1087 K CB 1.326 33.830 32.500 0.007 0.000 1.091 1087 K HN 0.504 nan 8.250 nan 0.000 0.467 1088 T N -0.917 113.640 114.554 0.004 0.000 2.922 1088 T HA 0.722 5.072 4.350 -0.001 0.000 0.285 1088 T C 0.452 175.152 174.700 0.002 0.000 1.005 1088 T CA -0.862 61.240 62.100 0.003 0.000 1.061 1088 T CB 1.770 70.639 68.868 0.003 0.000 1.007 1088 T HN 0.505 nan 8.240 nan 0.000 0.502 1089 G N 0.367 109.167 108.800 0.001 0.000 2.612 1089 G HA2 0.654 4.613 3.960 -0.001 0.000 0.298 1089 G HA3 0.654 4.613 3.960 -0.001 0.000 0.298 1089 G C -0.925 173.975 174.900 -0.000 0.000 1.336 1089 G CA -0.734 44.365 45.100 -0.001 0.000 0.953 1089 G HN 1.403 nan 8.290 nan 0.000 0.482 1090 V N -1.863 118.050 119.914 -0.000 0.000 2.789 1090 V HA 0.995 5.114 4.120 -0.001 0.000 0.311 1090 V C -0.111 175.983 176.094 0.000 0.000 1.073 1090 V CA -0.863 61.437 62.300 0.000 0.000 0.921 1090 V CB 1.232 33.056 31.823 0.001 0.000 1.009 1090 V HN 1.920 nan 8.190 nan 0.000 0.426 1091 A N 2.426 125.246 122.820 0.001 0.000 2.547 1091 A HA 1.056 5.376 4.320 -0.001 0.000 0.297 1091 A C -0.496 177.090 177.584 0.004 0.000 1.056 1091 A CA -0.166 51.871 52.037 0.001 0.000 0.688 1091 A CB 1.755 20.754 19.000 -0.001 0.000 1.282 1091 A HN 2.555 nan 8.150 nan 0.000 0.400 1092 A N 0.460 123.283 122.820 0.005 0.000 2.486 1092 A HA 0.951 5.271 4.320 -0.001 0.000 0.300 1092 A C -0.145 177.446 177.584 0.011 0.000 1.048 1092 A CA -0.048 51.994 52.037 0.008 0.000 0.696 1092 A CB 1.723 20.728 19.000 0.009 0.000 1.278 1092 A HN 2.304 nan 8.150 nan 0.000 0.405 1093 G N -0.637 108.171 108.800 0.015 0.000 2.612 1093 G HA2 0.676 4.636 3.960 -0.001 0.000 0.298 1093 G HA3 0.676 4.636 3.960 -0.001 0.000 0.298 1093 G C -1.729 173.187 174.900 0.027 0.000 1.336 1093 G CA -0.487 44.625 45.100 0.020 0.000 0.953 1093 G HN 1.617 nan 8.290 nan 0.000 0.482 1094 V N 0.119 120.055 119.914 0.037 0.000 2.789 1094 V HA 0.977 5.096 4.120 -0.001 0.000 0.311 1094 V C 0.065 176.202 176.094 0.072 0.000 1.073 1094 V CA 0.247 62.577 62.300 0.050 0.000 0.921 1094 V CB 2.031 33.882 31.823 0.046 0.000 1.009 1094 V HN 1.424 nan 8.190 nan 0.000 0.426 1095 G N 3.676 112.533 108.800 0.094 0.000 2.659 1095 G HA2 0.623 4.583 3.960 -0.001 0.000 0.296 1095 G HA3 0.623 4.583 3.960 -0.001 0.000 0.296 1095 G C -2.406 172.620 174.900 0.209 0.000 1.369 1095 G CA -0.604 44.574 45.100 0.131 0.000 0.937 1095 G HN 0.979 nan 8.290 nan 0.000 0.485 1096 Y N 1.002 121.374 120.300 0.120 0.000 2.373 1096 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 1096 Y C -0.285 175.780 175.900 0.274 0.000 0.979 1096 Y CA -0.902 57.297 58.100 0.165 0.000 1.080 1096 Y CB 1.889 40.438 38.460 0.149 0.000 1.190 1096 Y HN 0.707 nan 8.280 nan 0.000 0.446 1097 Q N 5.309 124.867 119.800 -0.404 0.000 2.342 1097 Q HA 0.668 5.007 4.340 -0.001 0.000 0.267 1097 Q C -1.460 174.286 176.000 -0.424 0.000 1.038 1097 Q CA -0.825 54.772 55.803 -0.344 0.000 0.832 1097 Q CB 2.438 31.024 28.738 -0.254 0.000 1.323 1097 Q HN 0.755 nan 8.270 nan 0.000 0.448 1098 W N 0.000 121.056 121.300 -0.407 0.000 2.388 1098 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1098 W CA 0.000 57.191 57.345 -0.256 0.000 1.226 1098 W CB 0.000 29.378 29.460 -0.136 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535