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 3emo_1_C DATA FIRST_RESID 973 DATA SEQUENCE VVIDNVANGD ISATSTDAIN GSQLYAVAKG VTNLAGQVNN LEGKVNKVGK DATA SEQUENCE RADAGTASAL AASQLPQATM PGKSMVAIAG SSYQGQNGLA IGVSRISDNG DATA SEQUENCE KVIIRLSGTT NSQGKTGVAA GVGYQW 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 973 V HA 0.000 nan 4.120 nan 0.000 0.244 973 V C 0.000 176.094 176.094 0.000 0.000 1.182 973 V CA 0.000 62.300 62.300 0.000 0.000 1.235 973 V CB 0.000 31.823 31.823 0.000 0.000 1.184 974 V N 5.500 125.414 119.914 -0.001 0.000 2.637 974 V HA 0.381 4.502 4.120 0.002 0.000 0.296 974 V C 0.626 176.719 176.094 -0.001 0.000 1.046 974 V CA 0.442 62.742 62.300 -0.001 0.000 1.066 974 V CB 1.409 33.231 31.823 -0.002 0.000 0.968 974 V HN 1.120 nan 8.190 nan 0.000 0.483 975 I N 3.548 124.118 120.570 0.000 0.000 2.412 975 I HA 0.461 4.632 4.170 0.002 0.000 0.279 975 I C 0.299 176.416 176.117 -0.000 0.000 1.063 975 I CA -0.770 60.531 61.300 0.000 0.000 1.193 975 I CB 0.639 38.640 38.000 0.001 0.000 1.370 975 I HN 0.698 nan 8.210 nan 0.000 0.479 976 D N 4.467 124.866 120.400 -0.001 0.000 2.346 976 D HA 0.066 4.707 4.640 0.002 0.000 0.249 976 D C 0.712 177.012 176.300 -0.001 0.000 1.308 976 D CA 0.613 54.612 54.000 -0.002 0.000 0.987 976 D CB -0.090 40.707 40.800 -0.004 0.000 1.114 976 D HN 0.898 nan 8.370 nan 0.000 0.529 977 N N -2.192 116.507 118.700 -0.001 0.000 2.714 977 N HA -0.038 4.703 4.740 0.002 0.000 0.253 977 N C -0.495 175.016 175.510 0.001 0.000 1.024 977 N CA 0.838 53.888 53.050 -0.000 0.000 0.726 977 N CB -2.129 36.358 38.487 -0.000 0.000 0.908 977 N HN 0.514 nan 8.380 nan 0.000 0.542 978 V N -0.429 119.486 119.914 0.002 0.000 2.370 978 V HA 0.851 4.972 4.120 0.002 0.000 0.283 978 V C 0.891 176.988 176.094 0.006 0.000 1.023 978 V CA -0.588 61.714 62.300 0.004 0.000 0.857 978 V CB 1.312 33.138 31.823 0.005 0.000 0.985 978 V HN 1.152 nan 8.190 nan 0.000 0.443 979 A N 4.508 127.332 122.820 0.006 0.000 2.340 979 A HA 0.378 4.700 4.320 0.002 0.000 0.268 979 A C 0.469 178.059 177.584 0.009 0.000 1.100 979 A CA -0.460 51.581 52.037 0.007 0.000 0.803 979 A CB -0.055 18.948 19.000 0.005 0.000 1.043 979 A HN 0.905 nan 8.150 nan 0.000 0.488 980 N N 0.869 119.575 118.700 0.011 0.000 2.294 980 N HA 0.172 4.914 4.740 0.002 0.000 0.263 980 N C 0.417 175.933 175.510 0.010 0.000 1.281 980 N CA 0.615 53.672 53.050 0.012 0.000 0.846 980 N CB 0.548 39.043 38.487 0.015 0.000 1.061 980 N HN 0.761 nan 8.380 nan 0.000 0.478 981 G N 0.722 109.528 108.800 0.010 0.000 2.509 981 G HA2 0.111 4.073 3.960 0.002 0.000 0.328 981 G HA3 0.111 4.073 3.960 0.002 0.000 0.328 981 G C -0.682 174.222 174.900 0.007 0.000 1.194 981 G CA -0.485 44.619 45.100 0.008 0.000 0.967 981 G HN 0.522 nan 8.290 nan 0.000 0.488 982 D N -0.535 119.868 120.400 0.006 0.000 2.472 982 D HA 0.061 4.703 4.640 0.002 0.000 0.248 982 D C -0.043 176.260 176.300 0.005 0.000 1.174 982 D CA 0.063 54.066 54.000 0.005 0.000 0.883 982 D CB 0.325 41.127 40.800 0.004 0.000 1.149 982 D HN 0.044 nan 8.370 nan 0.000 0.488 983 I N 3.502 124.075 120.570 0.004 0.000 2.287 983 I HA 0.221 4.392 4.170 0.002 0.000 0.290 983 I C 0.221 176.339 176.117 0.002 0.000 1.069 983 I CA 0.112 61.414 61.300 0.003 0.000 1.237 983 I CB 0.823 38.824 38.000 0.003 0.000 1.418 983 I HN 0.226 nan 8.210 nan 0.000 0.481 984 S N 3.785 119.486 115.700 0.002 0.000 2.579 984 S HA 0.720 5.191 4.470 0.002 0.000 0.272 984 S C 0.961 175.562 174.600 0.001 0.000 1.141 984 S CA -0.020 58.181 58.200 0.001 0.000 0.843 984 S CB 1.470 64.671 63.200 0.001 0.000 1.122 984 S HN 0.574 nan 8.310 nan 0.000 0.468 985 A N 1.622 124.442 122.820 0.001 0.000 1.978 985 A HA 0.021 4.342 4.320 0.002 0.000 0.220 985 A C 1.795 179.379 177.584 0.001 0.000 1.170 985 A CA 2.442 54.479 52.037 0.000 0.000 0.636 985 A CB -0.877 18.123 19.000 0.000 0.000 0.810 985 A HN 0.900 nan 8.150 nan 0.000 0.448 986 T N -1.497 113.058 114.554 0.001 0.000 3.228 986 T HA 0.333 4.684 4.350 0.002 0.000 0.278 986 T C 0.544 175.245 174.700 0.002 0.000 1.014 986 T CA 0.594 62.695 62.100 0.001 0.000 0.904 986 T CB -0.664 68.204 68.868 0.001 0.000 1.110 986 T HN 0.377 nan 8.240 nan 0.000 0.541 987 S N -0.377 115.324 115.700 0.002 0.000 2.617 987 S HA 0.392 4.863 4.470 0.002 0.000 0.259 987 S C 0.920 175.522 174.600 0.003 0.000 1.301 987 S CA 0.155 58.357 58.200 0.002 0.000 0.984 987 S CB 0.995 64.197 63.200 0.003 0.000 0.954 987 S HN 0.318 nan 8.310 nan 0.000 0.572 988 T N 0.931 115.487 114.554 0.003 0.000 3.502 988 T HA 0.228 4.579 4.350 0.002 0.000 0.310 988 T C -1.602 173.100 174.700 0.003 0.000 0.902 988 T CA -0.390 61.712 62.100 0.003 0.000 0.964 988 T CB -0.278 68.591 68.868 0.002 0.000 1.200 988 T HN 0.598 nan 8.240 nan 0.000 0.599 989 D N 2.072 122.474 120.400 0.004 0.000 2.175 989 D HA 0.660 5.302 4.640 0.002 0.000 0.248 989 D C 0.373 176.677 176.300 0.005 0.000 1.047 989 D CA -0.238 53.765 54.000 0.004 0.000 0.883 989 D CB 1.496 42.299 40.800 0.005 0.000 1.180 989 D HN 0.383 nan 8.370 nan 0.000 0.438 990 A N 1.861 124.684 122.820 0.005 0.000 2.448 990 A HA 0.425 4.747 4.320 0.002 0.000 0.239 990 A C 0.396 177.985 177.584 0.008 0.000 1.080 990 A CA -0.203 51.838 52.037 0.006 0.000 0.779 990 A CB 0.049 19.052 19.000 0.006 0.000 1.026 990 A HN 0.642 nan 8.150 nan 0.000 0.499 991 I N -1.119 119.457 120.570 0.010 0.000 3.206 991 I HA 0.690 4.862 4.170 0.002 0.000 0.313 991 I C -0.768 175.358 176.117 0.015 0.000 1.103 991 I CA -1.098 60.209 61.300 0.013 0.000 0.985 991 I CB 2.079 40.087 38.000 0.014 0.000 1.240 991 I HN 0.853 nan 8.210 nan 0.000 0.464 992 N N 0.751 119.463 118.700 0.020 0.000 2.592 992 N HA 0.508 5.249 4.740 0.002 0.000 0.292 992 N C 0.836 176.366 175.510 0.033 0.000 1.260 992 N CA -0.240 52.822 53.050 0.021 0.000 0.910 992 N CB 0.816 39.313 38.487 0.017 0.000 1.257 992 N HN 0.708 nan 8.380 nan 0.000 0.569 993 G N -0.701 108.117 108.800 0.031 0.000 2.448 993 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 993 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 993 G C 1.093 176.044 174.900 0.085 0.000 1.127 993 G CA 0.872 46.000 45.100 0.046 0.000 0.766 993 G HN 0.508 nan 8.290 nan 0.000 0.552 994 S N 0.613 116.354 115.700 0.069 0.000 2.351 994 S HA -0.176 4.296 4.470 0.002 0.000 0.220 994 S C 2.428 177.105 174.600 0.127 0.000 1.035 994 S CA 1.660 59.924 58.200 0.107 0.000 1.031 994 S CB -0.356 62.883 63.200 0.065 0.000 0.928 994 S HN 0.596 nan 8.310 nan 0.000 0.433 995 Q N 0.266 120.110 119.800 0.074 0.000 2.135 995 Q HA -0.097 4.244 4.340 0.002 0.000 0.204 995 Q C 2.265 178.294 176.000 0.049 0.000 0.981 995 Q CA 1.157 56.990 55.803 0.051 0.000 0.856 995 Q CB -0.362 28.396 28.738 0.032 0.000 0.902 995 Q HN 0.376 nan 8.270 nan 0.000 0.425 996 L N -0.277 120.984 121.223 0.063 0.000 2.093 996 L HA -0.172 4.170 4.340 0.002 0.000 0.208 996 L C 2.168 179.084 176.870 0.077 0.000 1.085 996 L CA 1.531 56.406 54.840 0.057 0.000 0.755 996 L CB -0.446 41.648 42.059 0.058 0.000 0.904 996 L HN 0.209 nan 8.230 nan 0.000 0.435 997 Y N -0.170 120.130 120.300 0.000 0.000 2.571 997 Y HA 0.016 4.567 4.550 0.002 0.000 0.294 997 Y C 2.050 177.950 175.900 0.000 0.000 1.141 997 Y CA 0.783 58.883 58.100 0.000 0.000 1.308 997 Y CB -0.295 38.165 38.460 0.000 0.000 1.002 997 Y HN 0.240 nan 8.280 nan 0.000 0.551 998 A N -0.949 121.799 122.820 -0.121 0.000 1.935 998 A HA 0.001 4.322 4.320 0.002 0.000 0.214 998 A C 2.209 179.695 177.584 -0.163 0.000 1.178 998 A CA 1.386 53.311 52.037 -0.187 0.000 0.640 998 A CB -0.958 18.008 19.000 -0.057 0.000 0.825 998 A HN 0.276 nan 8.150 nan 0.000 0.447 999 V N -0.050 119.809 119.914 -0.092 0.000 2.323 999 V HA -0.159 3.962 4.120 0.002 0.000 0.244 999 V C 3.057 179.103 176.094 -0.080 0.000 1.041 999 V CA 1.700 63.960 62.300 -0.067 0.000 1.025 999 V CB -1.119 30.686 31.823 -0.030 0.000 0.656 999 V HN 0.568 nan 8.190 nan 0.000 0.451 1000 A N -0.162 122.612 122.820 -0.078 0.000 1.917 1000 A HA -0.320 4.002 4.320 0.002 0.000 0.219 1000 A C 2.320 179.828 177.584 -0.127 0.000 1.182 1000 A CA 2.447 54.443 52.037 -0.068 0.000 0.633 1000 A CB -0.545 18.447 19.000 -0.013 0.000 0.819 1000 A HN 0.521 nan 8.150 nan 0.000 0.448 1001 K N -0.882 119.361 120.400 -0.262 0.000 2.032 1001 K HA -0.131 4.190 4.320 0.002 0.000 0.209 1001 K C 2.092 178.597 176.600 -0.158 0.000 1.048 1001 K CA 1.428 57.539 56.287 -0.292 0.000 0.927 1001 K CB -0.565 31.634 32.500 -0.502 0.000 0.712 1001 K HN 0.416 nan 8.250 nan 0.000 0.441 1002 G N 0.389 109.110 108.800 -0.131 0.000 2.440 1002 G HA2 -0.228 3.734 3.960 0.002 0.000 0.218 1002 G HA3 -0.228 3.734 3.960 0.002 0.000 0.218 1002 G C 1.471 176.337 174.900 -0.058 0.000 1.154 1002 G CA 1.128 46.180 45.100 -0.081 0.000 0.767 1002 G HN 0.214 nan 8.290 nan 0.000 0.552 1003 V N 0.516 120.397 119.914 -0.054 0.000 2.295 1003 V HA -0.173 3.948 4.120 0.002 0.000 0.246 1003 V C 3.024 179.099 176.094 -0.031 0.000 1.049 1003 V CA 2.276 64.555 62.300 -0.035 0.000 1.024 1003 V CB -1.100 30.706 31.823 -0.028 0.000 0.648 1003 V HN 0.357 nan 8.190 nan 0.000 0.447 1004 T N 0.325 114.856 114.554 -0.039 0.000 2.833 1004 T HA -0.154 4.197 4.350 0.002 0.000 0.269 1004 T C 1.809 176.494 174.700 -0.025 0.000 1.054 1004 T CA 1.647 63.731 62.100 -0.027 0.000 1.135 1004 T CB -0.340 68.513 68.868 -0.026 0.000 0.869 1004 T HN 0.485 nan 8.240 nan 0.000 0.466 1005 N N 0.977 119.655 118.700 -0.036 0.000 2.148 1005 N HA 0.043 4.784 4.740 0.002 0.000 0.186 1005 N C 1.613 177.111 175.510 -0.021 0.000 1.031 1005 N CA 0.458 53.491 53.050 -0.028 0.000 0.848 1005 N CB -0.804 37.661 38.487 -0.036 0.000 1.005 1005 N HN 0.172 nan 8.380 nan 0.000 0.427 1006 L N 1.417 122.626 121.223 -0.023 0.000 2.043 1006 L HA -0.132 4.209 4.340 0.002 0.000 0.212 1006 L C 1.996 178.859 176.870 -0.013 0.000 1.075 1006 L CA 1.536 56.366 54.840 -0.017 0.000 0.752 1006 L CB -1.126 40.922 42.059 -0.018 0.000 0.891 1006 L HN 0.173 nan 8.230 nan 0.000 0.432 1007 A N -0.553 122.259 122.820 -0.013 0.000 1.849 1007 A HA -0.197 4.124 4.320 0.002 0.000 0.217 1007 A C 2.393 179.973 177.584 -0.007 0.000 1.202 1007 A CA 2.079 54.111 52.037 -0.009 0.000 0.629 1007 A CB -1.726 17.269 19.000 -0.008 0.000 0.834 1007 A HN 0.516 nan 8.150 nan 0.000 0.447 1008 G N -1.399 107.397 108.800 -0.007 0.000 2.485 1008 G HA2 -0.275 3.686 3.960 0.002 0.000 0.221 1008 G HA3 -0.275 3.686 3.960 0.002 0.000 0.221 1008 G C 1.632 176.529 174.900 -0.005 0.000 1.115 1008 G CA 1.224 46.321 45.100 -0.005 0.000 0.751 1008 G HN 0.662 nan 8.290 nan 0.000 0.567 1009 Q N -0.328 119.468 119.800 -0.007 0.000 2.033 1009 Q HA -0.002 4.340 4.340 0.002 0.000 0.196 1009 Q C 2.477 178.474 176.000 -0.005 0.000 0.970 1009 Q CA 0.985 56.785 55.803 -0.006 0.000 0.828 1009 Q CB -0.053 28.680 28.738 -0.008 0.000 0.895 1009 Q HN 0.304 nan 8.270 nan 0.000 0.440 1010 V N 2.034 121.945 119.914 -0.005 0.000 3.383 1010 V HA -0.139 3.982 4.120 0.002 0.000 0.272 1010 V C 1.595 177.687 176.094 -0.003 0.000 1.181 1010 V CA 1.148 63.446 62.300 -0.004 0.000 1.171 1010 V CB -0.864 30.956 31.823 -0.005 0.000 0.800 1010 V HN 0.396 nan 8.190 nan 0.000 0.515 1011 N N 0.514 119.212 118.700 -0.003 0.000 2.428 1011 N HA -0.014 4.728 4.740 0.002 0.000 0.181 1011 N C 1.569 177.079 175.510 -0.001 0.000 1.028 1011 N CA 0.698 53.747 53.050 -0.002 0.000 0.877 1011 N CB 0.184 38.671 38.487 -0.001 0.000 1.064 1011 N HN 0.566 nan 8.380 nan 0.000 0.434 1012 N N 0.934 119.634 118.700 -0.001 0.000 2.381 1012 N HA -0.117 4.624 4.740 0.002 0.000 0.182 1012 N C 1.630 177.140 175.510 0.000 0.000 1.025 1012 N CA 0.320 53.370 53.050 -0.000 0.000 0.888 1012 N CB 0.136 38.623 38.487 -0.000 0.000 0.965 1012 N HN 0.143 nan 8.380 nan 0.000 0.438 1013 L N 1.375 122.598 121.223 -0.000 0.000 2.179 1013 L HA 0.001 4.342 4.340 0.002 0.000 0.208 1013 L C 2.052 178.922 176.870 0.001 0.000 1.096 1013 L CA 1.481 56.322 54.840 0.000 0.000 0.779 1013 L CB -0.218 41.841 42.059 -0.001 0.000 0.922 1013 L HN -0.025 nan 8.230 nan 0.000 0.443 1014 E N -0.706 119.494 120.200 0.000 0.000 2.265 1014 E HA -0.096 4.255 4.350 0.002 0.000 0.196 1014 E C 1.944 178.544 176.600 0.001 0.000 0.996 1014 E CA 1.242 57.642 56.400 0.000 0.000 0.832 1014 E CB -0.287 29.413 29.700 -0.000 0.000 0.756 1014 E HN 0.551 nan 8.360 nan 0.000 0.491 1015 G N 0.374 109.175 108.800 0.001 0.000 2.471 1015 G HA2 -0.196 3.765 3.960 0.002 0.000 0.211 1015 G HA3 -0.196 3.765 3.960 0.002 0.000 0.211 1015 G C 1.427 176.328 174.900 0.003 0.000 1.194 1015 G CA 0.429 45.530 45.100 0.002 0.000 0.816 1015 G HN 0.247 nan 8.290 nan 0.000 0.545 1016 K N 0.208 120.610 120.400 0.003 0.000 2.144 1016 K HA -0.168 4.153 4.320 0.002 0.000 0.209 1016 K C 2.442 179.045 176.600 0.005 0.000 1.047 1016 K CA 1.782 58.071 56.287 0.004 0.000 0.927 1016 K CB -0.305 32.197 32.500 0.003 0.000 0.716 1016 K HN 0.171 nan 8.250 nan 0.000 0.454 1017 V N 1.314 121.230 119.914 0.004 0.000 2.295 1017 V HA -0.263 3.858 4.120 0.002 0.000 0.246 1017 V C 1.861 177.959 176.094 0.007 0.000 1.049 1017 V CA 2.221 64.524 62.300 0.006 0.000 1.024 1017 V CB -0.770 31.055 31.823 0.005 0.000 0.648 1017 V HN 0.442 nan 8.190 nan 0.000 0.447 1018 N N -0.088 118.615 118.700 0.005 0.000 2.137 1018 N HA -0.194 4.547 4.740 0.002 0.000 0.190 1018 N C 1.876 177.391 175.510 0.008 0.000 1.017 1018 N CA 1.301 54.354 53.050 0.006 0.000 0.859 1018 N CB -0.222 38.267 38.487 0.003 0.000 1.002 1018 N HN 0.332 nan 8.380 nan 0.000 0.428 1019 K N 0.334 120.738 120.400 0.008 0.000 2.062 1019 K HA -0.010 4.311 4.320 0.002 0.000 0.205 1019 K C 1.767 178.374 176.600 0.013 0.000 1.051 1019 K CA 0.612 56.905 56.287 0.009 0.000 0.941 1019 K CB -0.255 32.250 32.500 0.007 0.000 0.719 1019 K HN 0.025 nan 8.250 nan 0.000 0.440 1020 V N 0.605 120.526 119.914 0.012 0.000 2.233 1020 V HA -0.223 3.898 4.120 0.002 0.000 0.247 1020 V C 2.470 178.576 176.094 0.021 0.000 1.050 1020 V CA 2.286 64.595 62.300 0.014 0.000 1.010 1020 V CB -1.064 30.767 31.823 0.012 0.000 0.637 1020 V HN 0.496 nan 8.190 nan 0.000 0.444 1021 G N -0.578 108.235 108.800 0.021 0.000 2.450 1021 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 1021 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 1021 G C 1.653 176.576 174.900 0.038 0.000 1.130 1021 G CA 0.912 46.030 45.100 0.030 0.000 0.760 1021 G HN 0.509 nan 8.290 nan 0.000 0.557 1022 K N -0.338 120.080 120.400 0.029 0.000 2.062 1022 K HA 0.040 4.362 4.320 0.002 0.000 0.205 1022 K C 2.684 179.309 176.600 0.042 0.000 1.051 1022 K CA 0.582 56.889 56.287 0.033 0.000 0.941 1022 K CB -0.111 32.402 32.500 0.021 0.000 0.719 1022 K HN -0.025 nan 8.250 nan 0.000 0.440 1023 R N 1.062 121.581 120.500 0.031 0.000 2.127 1023 R HA -0.100 4.242 4.340 0.002 0.000 0.238 1023 R C 2.076 178.397 176.300 0.035 0.000 1.134 1023 R CA 1.552 57.669 56.100 0.028 0.000 0.975 1023 R CB -0.778 29.534 30.300 0.019 0.000 0.865 1023 R HN 0.281 nan 8.270 nan 0.000 0.447 1024 A N 0.771 123.616 122.820 0.043 0.000 1.877 1024 A HA -0.183 4.139 4.320 0.002 0.000 0.216 1024 A C 1.623 179.255 177.584 0.081 0.000 1.186 1024 A CA 1.895 53.962 52.037 0.050 0.000 0.620 1024 A CB -0.553 18.481 19.000 0.057 0.000 0.822 1024 A HN 0.228 nan 8.150 nan 0.000 0.443 1025 D N 0.238 120.719 120.400 0.136 0.000 2.092 1025 D HA -0.105 4.537 4.640 0.002 0.000 0.193 1025 D C 2.221 178.629 176.300 0.180 0.000 0.994 1025 D CA 1.809 55.967 54.000 0.263 0.000 0.828 1025 D CB -0.630 40.291 40.800 0.203 0.000 0.963 1025 D HN 0.419 nan 8.370 nan 0.000 0.450 1026 A N 0.654 123.535 122.820 0.101 0.000 1.972 1026 A HA -0.023 4.298 4.320 0.002 0.000 0.219 1026 A C 2.346 179.946 177.584 0.027 0.000 1.169 1026 A CA 2.016 54.090 52.037 0.063 0.000 0.635 1026 A CB -0.978 18.048 19.000 0.042 0.000 0.810 1026 A HN 0.316 nan 8.150 nan 0.000 0.446 1027 G N -1.716 107.093 108.800 0.015 0.000 2.443 1027 G HA2 -0.059 3.903 3.960 0.002 0.000 0.219 1027 G HA3 -0.059 3.903 3.960 0.002 0.000 0.219 1027 G C 1.482 176.351 174.900 -0.051 0.000 1.131 1027 G CA 1.524 46.616 45.100 -0.013 0.000 0.775 1027 G HN 0.429 nan 8.290 nan 0.000 0.547 1028 T N 0.907 115.407 114.554 -0.090 0.000 3.009 1028 T HA 0.255 4.606 4.350 0.002 0.000 0.258 1028 T C 2.777 177.362 174.700 -0.192 0.000 1.063 1028 T CA 0.878 62.842 62.100 -0.227 0.000 1.139 1028 T CB -0.097 68.466 68.868 -0.509 0.000 0.890 1028 T HN 0.314 nan 8.240 nan 0.000 0.471 1029 A N 1.043 123.827 122.820 -0.060 0.000 1.978 1029 A HA -0.093 4.228 4.320 0.002 0.000 0.220 1029 A C 2.543 180.121 177.584 -0.010 0.000 1.170 1029 A CA 1.895 53.941 52.037 0.016 0.000 0.636 1029 A CB -0.769 18.279 19.000 0.079 0.000 0.810 1029 A HN 0.413 nan 8.150 nan 0.000 0.448 1030 S N -0.588 115.100 115.700 -0.020 0.000 2.345 1030 S HA 0.017 4.489 4.470 0.002 0.000 0.220 1030 S C 2.262 176.843 174.600 -0.032 0.000 1.031 1030 S CA 1.160 59.349 58.200 -0.019 0.000 0.996 1030 S CB -0.388 62.803 63.200 -0.015 0.000 0.882 1030 S HN 0.798 nan 8.310 nan 0.000 0.445 1031 A N 0.730 123.518 122.820 -0.053 0.000 2.119 1031 A HA 0.166 4.488 4.320 0.002 0.000 0.217 1031 A C 1.978 179.526 177.584 -0.060 0.000 1.153 1031 A CA 0.639 52.643 52.037 -0.055 0.000 0.692 1031 A CB -0.462 18.498 19.000 -0.067 0.000 0.799 1031 A HN 0.448 nan 8.150 nan 0.000 0.458 1032 L N -1.052 120.128 121.223 -0.072 0.000 2.044 1032 L HA -0.139 4.202 4.340 0.002 0.000 0.205 1032 L C 3.128 179.983 176.870 -0.026 0.000 1.075 1032 L CA 1.038 55.844 54.840 -0.056 0.000 0.747 1032 L CB -0.650 41.373 42.059 -0.059 0.000 0.903 1032 L HN 0.434 nan 8.230 nan 0.000 0.435 1033 A N 0.303 123.113 122.820 -0.017 0.000 1.917 1033 A HA -0.266 4.055 4.320 0.002 0.000 0.219 1033 A C 2.488 180.066 177.584 -0.010 0.000 1.182 1033 A CA 2.074 54.107 52.037 -0.007 0.000 0.633 1033 A CB -0.738 18.261 19.000 -0.002 0.000 0.819 1033 A HN 0.442 nan 8.150 nan 0.000 0.448 1034 A N 0.047 122.858 122.820 -0.015 0.000 1.930 1034 A HA -0.071 4.250 4.320 0.002 0.000 0.217 1034 A C 2.500 180.075 177.584 -0.014 0.000 1.175 1034 A CA 2.268 54.297 52.037 -0.013 0.000 0.627 1034 A CB -0.973 18.017 19.000 -0.016 0.000 0.815 1034 A HN 1.116 nan 8.150 nan 0.000 0.443 1035 S N -1.175 114.514 115.700 -0.019 0.000 2.419 1035 S HA -0.136 4.335 4.470 0.002 0.000 0.233 1035 S C 1.377 175.969 174.600 -0.013 0.000 1.016 1035 S CA 1.335 59.524 58.200 -0.018 0.000 0.974 1035 S CB -0.229 62.957 63.200 -0.024 0.000 0.786 1035 S HN 0.449 nan 8.310 nan 0.000 0.492 1036 Q N 0.864 120.658 119.800 -0.010 0.000 2.212 1036 Q HA 0.443 4.785 4.340 0.002 0.000 0.213 1036 Q C -0.494 175.503 176.000 -0.005 0.000 0.874 1036 Q CA -0.050 55.749 55.803 -0.006 0.000 0.965 1036 Q CB -0.035 28.701 28.738 -0.003 0.000 1.074 1036 Q HN 0.595 nan 8.270 nan 0.000 0.473 1037 L N 2.603 123.823 121.223 -0.006 0.000 2.319 1037 L HA 0.252 4.593 4.340 0.002 0.000 0.280 1037 L C -1.923 174.944 176.870 -0.005 0.000 1.099 1037 L CA -1.624 53.213 54.840 -0.005 0.000 0.828 1037 L CB 0.589 42.646 42.059 -0.005 0.000 1.150 1037 L HN -0.070 nan 8.230 nan 0.000 0.442 1038 P HA 0.120 nan 4.420 nan 0.000 0.275 1038 P C -1.163 176.134 177.300 -0.005 0.000 1.227 1038 P CA -0.398 62.699 63.100 -0.005 0.000 0.781 1038 P CB 0.763 32.460 31.700 -0.004 0.000 0.906 1039 Q N 1.987 121.783 119.800 -0.006 0.000 2.297 1039 Q HA 0.667 5.008 4.340 0.002 0.000 0.268 1039 Q C -0.823 175.173 176.000 -0.006 0.000 1.045 1039 Q CA -1.084 54.716 55.803 -0.005 0.000 0.861 1039 Q CB 1.797 30.531 28.738 -0.007 0.000 1.344 1039 Q HN 0.493 nan 8.270 nan 0.000 0.452 1040 A N 0.948 123.766 122.820 -0.004 0.000 2.386 1040 A HA 0.335 4.656 4.320 0.002 0.000 0.246 1040 A C 0.572 178.151 177.584 -0.008 0.000 1.089 1040 A CA 0.605 52.639 52.037 -0.005 0.000 0.790 1040 A CB 0.267 19.266 19.000 -0.002 0.000 1.042 1040 A HN 0.969 nan 8.150 nan 0.000 0.497 1041 T N -2.009 112.540 114.554 -0.009 0.000 3.048 1041 T HA 0.298 4.650 4.350 0.002 0.000 0.254 1041 T C 0.401 175.094 174.700 -0.012 0.000 0.942 1041 T CA 0.003 62.095 62.100 -0.012 0.000 0.931 1041 T CB -0.151 68.709 68.868 -0.013 0.000 1.220 1041 T HN 0.447 nan 8.240 nan 0.000 0.503 1042 M N 2.782 122.377 119.600 -0.008 0.000 2.157 1042 M HA 0.482 4.964 4.480 0.002 0.000 0.354 1042 M C -2.816 173.482 176.300 -0.004 0.000 1.170 1042 M CA -2.208 53.088 55.300 -0.007 0.000 1.060 1042 M CB 1.335 33.932 32.600 -0.005 0.000 1.615 1042 M HN -0.112 nan 8.290 nan 0.000 0.460 1043 P HA 0.147 nan 4.420 nan 0.000 0.268 1043 P C 0.826 178.128 177.300 0.003 0.000 1.205 1043 P CA 0.629 63.729 63.100 0.000 0.000 0.771 1043 P CB 0.694 32.394 31.700 0.000 0.000 0.858 1044 G N 1.277 110.080 108.800 0.005 0.000 2.253 1044 G HA2 -0.256 3.705 3.960 0.002 0.000 0.251 1044 G HA3 -0.256 3.705 3.960 0.002 0.000 0.251 1044 G C 0.152 175.055 174.900 0.005 0.000 0.998 1044 G CA -0.035 45.069 45.100 0.006 0.000 0.621 1044 G HN 0.545 nan 8.290 nan 0.000 0.524 1045 K N 0.733 121.135 120.400 0.003 0.000 2.118 1045 K HA 0.627 4.948 4.320 0.002 0.000 0.267 1045 K C -0.418 176.184 176.600 0.003 0.000 0.991 1045 K CA -0.187 56.102 56.287 0.002 0.000 0.916 1045 K CB 1.336 33.836 32.500 0.000 0.000 1.041 1045 K HN 0.119 nan 8.250 nan 0.000 0.455 1046 S N 2.295 117.997 115.700 0.003 0.000 2.478 1046 S HA 0.378 4.849 4.470 0.002 0.000 0.312 1046 S C -0.838 173.763 174.600 0.002 0.000 1.094 1046 S CA -0.716 57.486 58.200 0.003 0.000 1.081 1046 S CB 1.062 64.264 63.200 0.004 0.000 1.007 1046 S HN 0.523 nan 8.310 nan 0.000 0.475 1047 M N 4.425 124.026 119.600 0.001 0.000 2.336 1047 M HA 0.612 5.093 4.480 0.002 0.000 0.342 1047 M C -1.083 175.218 176.300 0.001 0.000 1.128 1047 M CA -0.830 54.470 55.300 0.001 0.000 1.016 1047 M CB 1.120 33.720 32.600 -0.001 0.000 1.665 1047 M HN 0.509 nan 8.290 nan 0.000 0.445 1048 V N 2.659 122.574 119.914 0.001 0.000 2.378 1048 V HA 0.962 5.083 4.120 0.002 0.000 0.288 1048 V C -0.697 175.397 176.094 0.000 0.000 1.016 1048 V CA -0.410 61.890 62.300 0.001 0.000 0.840 1048 V CB 0.679 32.503 31.823 0.001 0.000 0.994 1048 V HN 0.942 nan 8.190 nan 0.000 0.431 1049 A N 6.239 129.059 122.820 0.000 0.000 2.330 1049 A HA 0.958 5.279 4.320 0.002 0.000 0.329 1049 A C -0.653 176.931 177.584 0.000 0.000 1.135 1049 A CA -0.879 51.158 52.037 -0.000 0.000 0.817 1049 A CB 1.760 20.759 19.000 -0.001 0.000 1.269 1049 A HN 1.256 nan 8.150 nan 0.000 0.469 1050 I N 1.267 121.837 120.570 0.001 0.000 2.497 1050 I HA 0.585 4.756 4.170 0.002 0.000 0.284 1050 I C -0.174 175.944 176.117 0.001 0.000 1.060 1050 I CA -0.107 61.193 61.300 0.001 0.000 1.071 1050 I CB 0.842 38.843 38.000 0.002 0.000 1.216 1050 I HN 0.851 nan 8.210 nan 0.000 0.442 1051 A N 5.005 127.826 122.820 0.001 0.000 2.288 1051 A HA 1.009 5.330 4.320 0.002 0.000 0.328 1051 A C -0.192 177.395 177.584 0.004 0.000 1.123 1051 A CA -0.340 51.699 52.037 0.002 0.000 0.861 1051 A CB 1.632 20.632 19.000 0.000 0.000 1.272 1051 A HN 0.882 nan 8.150 nan 0.000 0.490 1052 G N -0.691 108.112 108.800 0.006 0.000 2.759 1052 G HA2 0.627 4.589 3.960 0.002 0.000 0.297 1052 G HA3 0.627 4.589 3.960 0.002 0.000 0.297 1052 G C -0.711 174.197 174.900 0.014 0.000 1.434 1052 G CA 0.408 45.514 45.100 0.010 0.000 0.980 1052 G HN 1.696 nan 8.290 nan 0.000 0.531 1053 S N -0.610 115.103 115.700 0.021 0.000 2.732 1053 S HA 0.890 5.361 4.470 0.002 0.000 0.293 1053 S C -0.873 173.757 174.600 0.048 0.000 1.159 1053 S CA -0.606 57.614 58.200 0.032 0.000 0.847 1053 S CB 2.103 65.321 63.200 0.030 0.000 1.169 1053 S HN 1.463 nan 8.310 nan 0.000 0.501 1054 S N 0.308 116.051 115.700 0.072 0.000 2.668 1054 S HA 0.620 5.091 4.470 0.002 0.000 0.277 1054 S C -2.247 172.445 174.600 0.153 0.000 1.170 1054 S CA -0.488 57.763 58.200 0.084 0.000 0.994 1054 S CB 0.807 64.035 63.200 0.046 0.000 1.051 1054 S HN 0.845 nan 8.310 nan 0.000 0.484 1055 Y N 4.621 124.921 120.300 -0.000 0.000 2.315 1055 Y HA 0.343 4.893 4.550 -0.001 0.000 0.324 1055 Y C -0.498 175.402 175.900 -0.000 0.000 1.062 1055 Y CA -0.423 57.676 58.100 -0.000 0.000 1.159 1055 Y CB 1.009 39.468 38.460 -0.000 0.000 1.145 1055 Y HN 0.706 nan 8.280 nan 0.000 0.442 1056 Q N 4.113 123.688 119.800 -0.376 0.000 2.452 1056 Q HA -0.205 4.137 4.340 0.002 0.000 0.318 1056 Q C 1.058 176.997 176.000 -0.102 0.000 1.386 1056 Q CA 1.478 57.107 55.803 -0.289 0.000 0.872 1056 Q CB -1.939 26.573 28.738 -0.376 0.000 1.151 1056 Q HN 1.581 nan 8.270 nan 0.000 0.417 1057 G N -0.894 107.870 108.800 -0.061 0.000 2.175 1057 G HA2 -0.346 3.615 3.960 0.002 0.000 0.265 1057 G HA3 -0.346 3.615 3.960 0.002 0.000 0.265 1057 G C 0.024 174.927 174.900 0.005 0.000 0.979 1057 G CA 0.860 45.946 45.100 -0.023 0.000 0.663 1057 G HN 0.390 nan 8.290 nan 0.000 0.533 1058 Q N 0.312 120.129 119.800 0.029 0.000 2.316 1058 Q HA 0.581 4.922 4.340 0.002 0.000 0.264 1058 Q C -0.152 175.887 176.000 0.066 0.000 0.987 1058 Q CA -0.334 55.503 55.803 0.056 0.000 0.852 1058 Q CB 0.880 29.673 28.738 0.092 0.000 1.287 1058 Q HN 0.522 nan 8.270 nan 0.000 0.448 1059 N N 1.002 119.730 118.700 0.046 0.000 2.446 1059 N HA 0.589 5.331 4.740 0.002 0.000 0.265 1059 N C -0.613 174.918 175.510 0.035 0.000 0.975 1059 N CA -0.609 52.465 53.050 0.040 0.000 0.928 1059 N CB 1.588 40.091 38.487 0.026 0.000 1.160 1059 N HN 0.596 nan 8.380 nan 0.000 0.495 1060 G N 1.208 110.030 108.800 0.035 0.000 2.451 1060 G HA2 0.612 4.573 3.960 0.002 0.000 0.303 1060 G HA3 0.612 4.573 3.960 0.002 0.000 0.303 1060 G C -1.013 173.896 174.900 0.015 0.000 1.166 1060 G CA -0.223 44.890 45.100 0.022 0.000 0.884 1060 G HN 0.399 nan 8.290 nan 0.000 0.514 1061 L N 0.442 121.671 121.223 0.009 0.000 2.455 1061 L HA 0.830 5.171 4.340 0.002 0.000 0.264 1061 L C -0.415 176.456 176.870 0.003 0.000 0.968 1061 L CA -0.421 54.423 54.840 0.006 0.000 0.827 1061 L CB 2.145 44.208 42.059 0.007 0.000 1.317 1061 L HN 0.925 nan 8.230 nan 0.000 0.407 1062 A N 5.077 127.898 122.820 0.002 0.000 2.486 1062 A HA 0.875 5.197 4.320 0.002 0.000 0.300 1062 A C -1.519 176.065 177.584 0.000 0.000 1.048 1062 A CA -0.433 51.604 52.037 -0.000 0.000 0.696 1062 A CB 1.303 20.301 19.000 -0.003 0.000 1.278 1062 A HN 0.617 nan 8.150 nan 0.000 0.405 1063 I N 1.091 121.661 120.570 0.000 0.000 2.545 1063 I HA 0.693 4.864 4.170 0.002 0.000 0.292 1063 I C 0.487 176.604 176.117 0.000 0.000 1.040 1063 I CA -0.553 60.748 61.300 0.001 0.000 1.068 1063 I CB 2.617 40.618 38.000 0.001 0.000 1.251 1063 I HN 0.814 nan 8.210 nan 0.000 0.424 1064 G N 3.899 112.699 108.800 0.000 0.000 2.660 1064 G HA2 0.728 4.690 3.960 0.002 0.000 0.294 1064 G HA3 0.728 4.690 3.960 0.002 0.000 0.294 1064 G C -1.455 173.446 174.900 0.001 0.000 1.369 1064 G CA -0.645 44.455 45.100 0.000 0.000 0.912 1064 G HN 0.594 nan 8.290 nan 0.000 0.479 1065 V N -1.168 118.747 119.914 0.002 0.000 2.841 1065 V HA 0.959 5.081 4.120 0.002 0.000 0.310 1065 V C -0.307 175.789 176.094 0.003 0.000 1.090 1065 V CA -0.380 61.922 62.300 0.003 0.000 0.930 1065 V CB 1.323 33.148 31.823 0.003 0.000 1.014 1065 V HN 1.519 nan 8.190 nan 0.000 0.425 1066 S N 3.615 119.317 115.700 0.004 0.000 2.661 1066 S HA 0.938 5.409 4.470 0.002 0.000 0.285 1066 S C -0.747 173.857 174.600 0.006 0.000 1.138 1066 S CA -0.917 57.286 58.200 0.005 0.000 0.855 1066 S CB 2.505 65.707 63.200 0.003 0.000 1.136 1066 S HN 1.536 nan 8.310 nan 0.000 0.484 1067 R N 0.192 120.696 120.500 0.008 0.000 2.680 1067 R HA 0.685 5.027 4.340 0.002 0.000 0.269 1067 R C -1.986 174.320 176.300 0.011 0.000 1.026 1067 R CA -0.863 55.242 56.100 0.009 0.000 0.889 1067 R CB 1.178 31.485 30.300 0.010 0.000 1.241 1067 R HN 0.785 nan 8.270 nan 0.000 0.463 1068 I N 2.638 123.213 120.570 0.010 0.000 2.530 1068 I HA 0.247 4.418 4.170 0.002 0.000 0.297 1068 I C 0.347 176.474 176.117 0.015 0.000 1.011 1068 I CA -1.090 60.217 61.300 0.011 0.000 1.107 1068 I CB 2.320 40.322 38.000 0.004 0.000 1.285 1068 I HN 0.861 nan 8.210 nan 0.000 0.436 1069 S N 2.238 117.952 115.700 0.023 0.000 2.566 1069 S HA -0.007 4.464 4.470 0.002 0.000 0.280 1069 S C 0.407 175.019 174.600 0.019 0.000 1.343 1069 S CA -0.415 57.801 58.200 0.027 0.000 1.036 1069 S CB 0.749 63.973 63.200 0.041 0.000 0.866 1069 S HN 0.585 nan 8.310 nan 0.000 0.526 1070 D N 1.122 121.533 120.400 0.018 0.000 2.263 1070 D HA -0.100 4.541 4.640 0.002 0.000 0.208 1070 D C 1.675 177.984 176.300 0.015 0.000 0.971 1070 D CA 1.215 55.224 54.000 0.014 0.000 0.867 1070 D CB -0.191 40.617 40.800 0.013 0.000 0.929 1070 D HN 0.759 nan 8.370 nan 0.000 0.492 1071 N N -0.370 118.343 118.700 0.021 0.000 2.336 1071 N HA 0.009 4.750 4.740 0.002 0.000 0.189 1071 N C 1.473 176.991 175.510 0.015 0.000 1.113 1071 N CA 1.005 54.068 53.050 0.022 0.000 0.858 1071 N CB 0.256 38.763 38.487 0.034 0.000 0.970 1071 N HN 0.150 nan 8.380 nan 0.000 0.471 1072 G N 0.917 109.723 108.800 0.010 0.000 2.212 1072 G HA2 -0.378 3.583 3.960 0.002 0.000 0.266 1072 G HA3 -0.378 3.583 3.960 0.002 0.000 0.266 1072 G C 1.001 175.889 174.900 -0.020 0.000 0.978 1072 G CA 0.725 45.822 45.100 -0.004 0.000 0.632 1072 G HN 0.496 nan 8.290 nan 0.000 0.537 1073 K N -0.709 119.682 120.400 -0.015 0.000 2.365 1073 K HA 0.416 4.738 4.320 0.002 0.000 0.197 1073 K C 0.524 177.097 176.600 -0.046 0.000 1.042 1073 K CA 0.654 56.895 56.287 -0.077 0.000 0.987 1073 K CB 0.496 32.961 32.500 -0.058 0.000 0.779 1073 K HN 0.270 nan 8.250 nan 0.000 0.484 1074 V N 1.955 121.894 119.914 0.042 0.000 2.588 1074 V HA 0.415 4.537 4.120 0.002 0.000 0.304 1074 V C -0.785 175.340 176.094 0.053 0.000 1.042 1074 V CA -0.827 61.528 62.300 0.092 0.000 0.877 1074 V CB 1.934 33.843 31.823 0.143 0.000 0.996 1074 V HN 0.033 nan 8.190 nan 0.000 0.425 1075 I N 5.966 126.567 120.570 0.052 0.000 2.647 1075 I HA 0.647 4.818 4.170 0.002 0.000 0.295 1075 I C -0.728 175.411 176.117 0.037 0.000 1.078 1075 I CA -0.841 60.478 61.300 0.033 0.000 1.048 1075 I CB 2.171 40.181 38.000 0.016 0.000 1.239 1075 I HN 0.583 nan 8.210 nan 0.000 0.421 1076 I N 2.635 123.221 120.570 0.027 0.000 2.582 1076 I HA 0.696 4.868 4.170 0.002 0.000 0.292 1076 I C -1.078 175.049 176.117 0.015 0.000 1.066 1076 I CA -0.696 60.618 61.300 0.024 0.000 1.053 1076 I CB 2.212 40.226 38.000 0.023 0.000 1.241 1076 I HN 0.702 nan 8.210 nan 0.000 0.421 1077 R N 5.040 125.548 120.500 0.013 0.000 2.750 1077 R HA 0.858 5.199 4.340 0.002 0.000 0.281 1077 R C -1.880 174.424 176.300 0.007 0.000 0.972 1077 R CA -0.914 55.191 56.100 0.008 0.000 0.912 1077 R CB 2.212 32.516 30.300 0.005 0.000 1.187 1077 R HN 0.615 nan 8.270 nan 0.000 0.464 1078 L N 0.522 121.748 121.223 0.005 0.000 2.230 1078 L HA 0.707 5.049 4.340 0.002 0.000 0.255 1078 L C -0.739 176.132 176.870 0.002 0.000 1.039 1078 L CA -0.233 54.609 54.840 0.004 0.000 0.846 1078 L CB 2.379 44.441 42.059 0.005 0.000 1.419 1078 L HN 1.107 nan 8.230 nan 0.000 0.435 1079 S N -1.370 114.331 115.700 0.001 0.000 2.680 1079 S HA 0.714 5.185 4.470 0.002 0.000 0.284 1079 S C -1.000 173.600 174.600 -0.001 0.000 1.055 1079 S CA -0.445 57.755 58.200 -0.000 0.000 0.849 1079 S CB 0.774 63.972 63.200 -0.002 0.000 1.068 1079 S HN 0.924 nan 8.310 nan 0.000 0.453 1080 G N 0.611 109.410 108.800 -0.001 0.000 2.542 1080 G HA2 0.746 4.708 3.960 0.002 0.000 0.311 1080 G HA3 0.746 4.708 3.960 0.002 0.000 0.311 1080 G C -1.061 173.838 174.900 -0.001 0.000 1.298 1080 G CA -0.781 44.318 45.100 -0.001 0.000 0.973 1080 G HN 1.030 nan 8.290 nan 0.000 0.487 1081 T N -0.623 113.930 114.554 -0.002 0.000 2.921 1081 T HA 0.685 5.037 4.350 0.002 0.000 0.297 1081 T C -0.666 174.034 174.700 -0.000 0.000 1.013 1081 T CA -0.688 61.410 62.100 -0.002 0.000 0.990 1081 T CB 2.071 70.935 68.868 -0.006 0.000 1.023 1081 T HN 0.582 nan 8.240 nan 0.000 0.447 1082 T N 2.511 117.066 114.554 0.002 0.000 2.952 1082 T HA 0.599 4.950 4.350 0.002 0.000 0.305 1082 T C -1.038 173.666 174.700 0.007 0.000 1.064 1082 T CA -0.777 61.326 62.100 0.004 0.000 1.008 1082 T CB 0.887 69.758 68.868 0.004 0.000 1.078 1082 T HN 0.795 nan 8.240 nan 0.000 0.459 1083 N N 1.030 119.736 118.700 0.009 0.000 2.530 1083 N HA 0.337 5.079 4.740 0.002 0.000 0.283 1083 N C 0.927 176.446 175.510 0.015 0.000 1.238 1083 N CA -0.657 52.402 53.050 0.015 0.000 0.971 1083 N CB 0.360 38.858 38.487 0.018 0.000 1.195 1083 N HN 0.411 nan 8.380 nan 0.000 0.583 1084 S N -1.860 113.851 115.700 0.020 0.000 2.727 1084 S HA -0.042 4.429 4.470 0.002 0.000 0.226 1084 S C 0.565 175.175 174.600 0.015 0.000 0.963 1084 S CA 0.227 58.437 58.200 0.017 0.000 0.950 1084 S CB -0.452 62.760 63.200 0.019 0.000 0.779 1084 S HN 0.523 nan 8.310 nan 0.000 0.532 1085 Q N 0.161 119.970 119.800 0.016 0.000 2.317 1085 Q HA 0.266 4.607 4.340 0.002 0.000 0.220 1085 Q C 1.427 177.434 176.000 0.010 0.000 0.873 1085 Q CA 0.671 56.482 55.803 0.014 0.000 0.936 1085 Q CB 0.600 29.348 28.738 0.016 0.000 1.105 1085 Q HN 0.749 nan 8.270 nan 0.000 0.520 1086 G N 1.721 110.527 108.800 0.009 0.000 2.176 1086 G HA2 -0.192 3.769 3.960 0.002 0.000 0.253 1086 G HA3 -0.192 3.769 3.960 0.002 0.000 0.253 1086 G C 0.021 174.925 174.900 0.006 0.000 0.979 1086 G CA -0.108 44.997 45.100 0.007 0.000 0.641 1086 G HN 0.047 nan 8.290 nan 0.000 0.530 1087 K N 2.736 123.140 120.400 0.007 0.000 2.127 1087 K HA 0.351 4.672 4.320 0.002 0.000 0.261 1087 K C 1.106 177.708 176.600 0.003 0.000 1.129 1087 K CA 0.507 56.797 56.287 0.005 0.000 0.993 1087 K CB -0.036 32.467 32.500 0.005 0.000 1.410 1087 K HN 0.683 nan 8.250 nan 0.000 0.380 1088 T N -0.868 113.687 114.554 0.003 0.000 2.802 1088 T HA 0.539 4.891 4.350 0.002 0.000 0.305 1088 T C 0.628 175.328 174.700 -0.000 0.000 1.053 1088 T CA -0.394 61.707 62.100 0.001 0.000 1.058 1088 T CB 1.302 70.171 68.868 0.002 0.000 0.988 1088 T HN 0.478 nan 8.240 nan 0.000 0.539 1089 G N -0.505 108.295 108.800 -0.001 0.000 2.677 1089 G HA2 0.594 4.555 3.960 0.002 0.000 0.291 1089 G HA3 0.594 4.555 3.960 0.002 0.000 0.291 1089 G C -1.836 173.063 174.900 -0.002 0.000 1.435 1089 G CA -0.748 44.350 45.100 -0.003 0.000 0.826 1089 G HN 0.962 nan 8.290 nan 0.000 0.491 1090 V N -0.319 119.593 119.914 -0.003 0.000 2.817 1090 V HA 0.830 4.952 4.120 0.002 0.000 0.303 1090 V C -0.297 175.796 176.094 -0.002 0.000 1.151 1090 V CA -0.006 62.293 62.300 -0.002 0.000 0.929 1090 V CB 1.513 33.336 31.823 -0.000 0.000 1.030 1090 V HN 1.781 nan 8.190 nan 0.000 0.427 1091 A N 3.475 126.294 122.820 -0.001 0.000 2.572 1091 A HA 1.075 5.396 4.320 0.002 0.000 0.295 1091 A C -0.860 176.725 177.584 0.001 0.000 1.072 1091 A CA -0.029 52.007 52.037 -0.001 0.000 0.691 1091 A CB 2.147 21.145 19.000 -0.003 0.000 1.291 1091 A HN 2.000 nan 8.150 nan 0.000 0.404 1092 A N -0.195 122.627 122.820 0.003 0.000 2.587 1092 A HA 0.978 5.299 4.320 0.002 0.000 0.293 1092 A C -0.263 177.326 177.584 0.009 0.000 1.087 1092 A CA -0.119 51.922 52.037 0.006 0.000 0.692 1092 A CB 1.676 20.680 19.000 0.007 0.000 1.291 1092 A HN 2.473 nan 8.150 nan 0.000 0.407 1093 G N -0.837 107.970 108.800 0.012 0.000 2.742 1093 G HA2 0.681 4.643 3.960 0.002 0.000 0.296 1093 G HA3 0.681 4.643 3.960 0.002 0.000 0.296 1093 G C -1.725 173.189 174.900 0.024 0.000 1.436 1093 G CA 0.049 45.159 45.100 0.017 0.000 0.928 1093 G HN 1.792 nan 8.290 nan 0.000 0.520 1094 V N 0.130 120.063 119.914 0.033 0.000 3.074 1094 V HA 1.043 5.164 4.120 0.002 0.000 0.314 1094 V C 0.082 176.214 176.094 0.064 0.000 1.117 1094 V CA 0.218 62.546 62.300 0.046 0.000 1.014 1094 V CB 2.251 34.103 31.823 0.047 0.000 1.057 1094 V HN 1.742 nan 8.190 nan 0.000 0.438 1095 G N 2.277 111.129 108.800 0.088 0.000 2.720 1095 G HA2 0.546 4.508 3.960 0.002 0.000 0.295 1095 G HA3 0.546 4.508 3.960 0.002 0.000 0.295 1095 G C -2.480 172.533 174.900 0.187 0.000 1.437 1095 G CA -0.464 44.706 45.100 0.117 0.000 0.886 1095 G HN 1.114 nan 8.290 nan 0.000 0.509 1096 Y N 1.930 122.284 120.300 0.091 0.000 2.402 1096 Y HA 0.488 5.040 4.550 0.002 0.000 0.325 1096 Y C 0.314 176.340 175.900 0.209 0.000 1.009 1096 Y CA -0.853 57.330 58.100 0.137 0.000 1.278 1096 Y CB 1.137 39.686 38.460 0.148 0.000 1.105 1096 Y HN 0.744 nan 8.280 nan 0.000 0.476 1097 Q N 4.177 123.793 119.800 -0.307 0.000 2.212 1097 Q HA 0.702 5.043 4.340 0.002 0.000 0.238 1097 Q C -0.996 174.823 176.000 -0.301 0.000 0.955 1097 Q CA -0.633 55.001 55.803 -0.282 0.000 0.906 1097 Q CB 2.208 30.816 28.738 -0.216 0.000 1.215 1097 Q HN 0.712 nan 8.270 nan 0.000 0.478 1098 W N 0.000 121.132 121.300 -0.280 0.000 2.388 1098 W HA 0.000 4.662 4.660 0.003 0.000 0.303 1098 W CA 0.000 57.227 57.345 -0.196 0.000 1.226 1098 W CB 0.000 29.376 29.460 -0.140 0.000 1.126 1098 W HN 0.000 nan 8.180 nan 0.000 0.535