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 3myi_1_A DATA FIRST_RESID 961 DATA SEQUENCE PVNQPILAAA QSLHREATKW SSKGNDIIAA AKRMALLMAE MSRLVRGGSG DATA SEQUENCE TKRALIQCAK DIAKASDEVT RLAKEVAKQC TDKRIRTNLL QVCERIPTIS DATA SEQUENCE TQLKILSTVK ATMLGRTNIS DEESEQATEM LVHNAQNLMQ SVKETVREAE DATA SEQUENCE AASIKIXXXX XXTLRWVRK 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 961 P HA 0.000 nan 4.420 nan 0.000 0.216 961 P C 0.000 177.299 177.300 -0.002 0.000 1.155 961 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 961 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 962 V N -0.408 119.505 119.914 -0.002 0.000 3.001 962 V HA 0.716 4.829 4.120 -0.011 0.000 0.314 962 V C -0.516 175.579 176.094 0.001 0.000 1.099 962 V CA -0.915 61.384 62.300 -0.002 0.000 0.989 962 V CB 2.055 33.876 31.823 -0.004 0.000 1.040 962 V HN 0.252 nan 8.190 nan 0.000 0.434 963 N N 2.173 120.874 118.700 0.002 0.000 2.402 963 N HA 0.187 4.920 4.740 -0.011 0.000 0.259 963 N C 1.248 176.761 175.510 0.004 0.000 1.167 963 N CA 0.172 53.225 53.050 0.005 0.000 0.949 963 N CB 1.026 39.518 38.487 0.008 0.000 1.212 963 N HN 0.880 nan 8.380 nan 0.000 0.493 964 Q N 4.004 123.806 119.800 0.004 0.000 2.077 964 Q HA -0.143 4.190 4.340 -0.011 0.000 0.206 964 Q C -0.915 175.088 176.000 0.005 0.000 0.989 964 Q CA 1.117 56.922 55.803 0.003 0.000 0.853 964 Q CB -1.219 27.521 28.738 0.004 0.000 0.907 964 Q HN 0.533 nan 8.270 nan 0.000 0.418 965 P HA -0.083 nan 4.420 nan 0.000 0.221 965 P C 1.288 178.593 177.300 0.007 0.000 1.150 965 P CA 1.065 64.170 63.100 0.009 0.000 0.800 965 P CB -0.070 31.637 31.700 0.013 0.000 0.787 966 I N -0.872 119.703 120.570 0.008 0.000 2.286 966 I HA -0.194 3.969 4.170 -0.011 0.000 0.245 966 I C 2.449 178.570 176.117 0.006 0.000 1.104 966 I CA 0.827 62.132 61.300 0.008 0.000 1.397 966 I CB -0.679 37.326 38.000 0.009 0.000 1.072 966 I HN -0.103 nan 8.210 nan 0.000 0.417 967 L N 1.328 122.552 121.223 0.002 0.000 2.046 967 L HA -0.158 4.175 4.340 -0.011 0.000 0.208 967 L C 2.554 179.425 176.870 0.001 0.000 1.077 967 L CA 2.112 56.951 54.840 -0.003 0.000 0.747 967 L CB -0.724 41.331 42.059 -0.008 0.000 0.896 967 L HN 0.187 nan 8.230 nan 0.000 0.432 968 A N -0.526 122.297 122.820 0.005 0.000 1.902 968 A HA -0.099 4.214 4.320 -0.011 0.000 0.217 968 A C 2.469 180.064 177.584 0.017 0.000 1.181 968 A CA 1.780 53.823 52.037 0.010 0.000 0.623 968 A CB -1.194 17.812 19.000 0.009 0.000 0.818 968 A HN 0.572 nan 8.150 nan 0.000 0.443 969 A N -0.039 122.789 122.820 0.013 0.000 1.908 969 A HA 0.094 4.407 4.320 -0.011 0.000 0.218 969 A C 2.520 180.121 177.584 0.028 0.000 1.181 969 A CA 2.319 54.365 52.037 0.015 0.000 0.627 969 A CB -1.077 17.925 19.000 0.004 0.000 0.818 969 A HN 1.087 nan 8.150 nan 0.000 0.445 970 A N -0.740 122.095 122.820 0.025 0.000 1.877 970 A HA -0.236 4.078 4.320 -0.011 0.000 0.216 970 A C 2.128 179.750 177.584 0.063 0.000 1.186 970 A CA 1.777 53.835 52.037 0.035 0.000 0.620 970 A CB -0.651 18.358 19.000 0.015 0.000 0.822 970 A HN 0.653 nan 8.150 nan 0.000 0.443 971 Q N -0.745 119.083 119.800 0.046 0.000 2.124 971 Q HA -0.133 4.200 4.340 -0.011 0.000 0.202 971 Q C 2.429 178.518 176.000 0.148 0.000 0.977 971 Q CA 1.521 57.375 55.803 0.085 0.000 0.850 971 Q CB -0.268 28.490 28.738 0.033 0.000 0.901 971 Q HN 0.671 nan 8.270 nan 0.000 0.429 972 S N 0.665 116.417 115.700 0.086 0.000 2.359 972 S HA -0.179 4.284 4.470 -0.011 0.000 0.224 972 S C 1.827 176.473 174.600 0.078 0.000 1.035 972 S CA 1.223 59.465 58.200 0.070 0.000 1.018 972 S CB -0.197 63.029 63.200 0.043 0.000 0.876 972 S HN 0.362 nan 8.310 nan 0.000 0.448 973 L N 2.222 123.497 121.223 0.086 0.000 2.056 973 L HA -0.038 4.296 4.340 -0.011 0.000 0.207 973 L C 2.387 179.322 176.870 0.109 0.000 1.078 973 L CA 2.542 57.436 54.840 0.089 0.000 0.749 973 L CB -1.175 40.932 42.059 0.080 0.000 0.901 973 L HN 0.615 nan 8.230 nan 0.000 0.433 974 H N 0.317 119.411 119.070 0.040 0.000 2.353 974 H HA -0.202 4.347 4.556 -0.010 0.000 0.298 974 H C 2.139 177.491 175.328 0.039 0.000 1.103 974 H CA 2.118 58.189 56.048 0.039 0.000 1.293 974 H CB 0.051 29.828 29.762 0.025 0.000 1.372 974 H HN 0.387 nan 8.280 nan 0.000 0.501 975 R N -0.023 120.402 120.500 -0.125 0.000 2.081 975 R HA -0.139 4.195 4.340 -0.011 0.000 0.235 975 R C 2.524 178.741 176.300 -0.138 0.000 1.131 975 R CA 1.573 57.561 56.100 -0.187 0.000 0.960 975 R CB -0.150 30.137 30.300 -0.021 0.000 0.856 975 R HN 0.354 nan 8.270 nan 0.000 0.436 976 E N 0.862 121.047 120.200 -0.025 0.000 2.047 976 E HA -0.103 4.240 4.350 -0.011 0.000 0.191 976 E C 1.823 178.505 176.600 0.136 0.000 0.987 976 E CA 1.528 57.962 56.400 0.057 0.000 0.799 976 E CB -0.140 29.638 29.700 0.129 0.000 0.752 976 E HN 0.303 nan 8.360 nan 0.000 0.449 977 A N -0.187 122.705 122.820 0.119 0.000 1.972 977 A HA -0.137 4.176 4.320 -0.011 0.000 0.219 977 A C 2.291 179.955 177.584 0.133 0.000 1.169 977 A CA 2.080 54.232 52.037 0.191 0.000 0.635 977 A CB -1.090 17.985 19.000 0.125 0.000 0.810 977 A HN 0.440 nan 8.150 nan 0.000 0.446 978 T N -2.792 111.722 114.554 -0.066 0.000 3.194 978 T HA 0.147 4.490 4.350 -0.011 0.000 0.251 978 T C 1.265 175.876 174.700 -0.148 0.000 1.132 978 T CA 0.719 62.750 62.100 -0.115 0.000 1.028 978 T CB -0.171 68.538 68.868 -0.264 0.000 0.976 978 T HN 0.492 nan 8.240 nan 0.000 0.535 979 K N -0.007 120.263 120.400 -0.217 0.000 2.283 979 K HA 0.068 4.381 4.320 -0.011 0.000 0.202 979 K C 0.269 176.531 176.600 -0.563 0.000 1.048 979 K CA 0.632 56.588 56.287 -0.552 0.000 0.948 979 K CB 0.149 31.999 32.500 -1.084 0.000 0.742 979 K HN 0.487 nan 8.250 nan 0.000 0.458 980 W N -0.328 121.001 121.300 0.049 0.000 2.962 980 W HA 0.286 4.936 4.660 -0.017 0.000 0.341 980 W C -0.016 176.505 176.519 0.004 0.000 1.155 980 W CA -1.183 56.201 57.345 0.066 0.000 1.165 980 W CB 1.226 30.784 29.460 0.162 0.000 1.435 980 W HN -0.275 nan 8.180 nan 0.000 0.546 981 S N 0.314 116.156 115.700 0.236 0.000 2.580 981 S HA 0.153 4.616 4.470 -0.011 0.000 0.274 981 S C 0.915 175.531 174.600 0.027 0.000 1.329 981 S CA -0.046 58.212 58.200 0.095 0.000 1.036 981 S CB 1.072 64.311 63.200 0.064 0.000 0.919 981 S HN 0.370 nan 8.310 nan 0.000 0.515 982 S N 2.489 118.188 115.700 -0.002 0.000 2.496 982 S HA 0.112 4.575 4.470 -0.011 0.000 0.224 982 S C 0.345 174.900 174.600 -0.075 0.000 0.996 982 S CA 0.319 58.491 58.200 -0.046 0.000 0.927 982 S CB -0.113 63.074 63.200 -0.022 0.000 0.774 982 S HN 0.602 nan 8.310 nan 0.000 0.524 983 K N 1.912 122.281 120.400 -0.052 0.000 2.395 983 K HA 0.322 4.635 4.320 -0.011 0.000 0.283 983 K C 1.052 177.599 176.600 -0.089 0.000 1.068 983 K CA 0.557 56.812 56.287 -0.053 0.000 1.039 983 K CB -0.430 32.053 32.500 -0.028 0.000 0.924 983 K HN 0.222 nan 8.250 nan 0.000 0.468 984 G N 2.732 111.476 108.800 -0.094 0.000 2.168 984 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.257 984 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.257 984 G C -0.148 174.633 174.900 -0.198 0.000 0.997 984 G CA 0.151 45.179 45.100 -0.119 0.000 0.708 984 G HN 0.602 nan 8.290 nan 0.000 0.520 985 N N 0.262 118.826 118.700 -0.226 0.000 2.609 985 N HA 0.328 5.061 4.740 -0.011 0.000 0.268 985 N C 0.144 175.509 175.510 -0.242 0.000 1.106 985 N CA -0.528 52.313 53.050 -0.348 0.000 0.823 985 N CB 1.128 39.260 38.487 -0.591 0.000 1.263 985 N HN -0.015 nan 8.380 nan 0.000 0.533 986 D N 2.525 122.815 120.400 -0.183 0.000 2.347 986 D HA 0.117 4.750 4.640 -0.011 0.000 0.213 986 D C 1.777 178.018 176.300 -0.099 0.000 0.985 986 D CA 0.256 54.188 54.000 -0.113 0.000 0.879 986 D CB 0.892 41.645 40.800 -0.079 0.000 0.919 986 D HN 0.605 nan 8.370 nan 0.000 0.526 987 I N 0.610 121.095 120.570 -0.140 0.000 2.193 987 I HA -0.211 3.952 4.170 -0.011 0.000 0.240 987 I C 2.155 178.233 176.117 -0.066 0.000 1.084 987 I CA 0.499 61.749 61.300 -0.084 0.000 1.365 987 I CB 0.049 38.013 38.000 -0.060 0.000 1.064 987 I HN -0.048 nan 8.210 nan 0.000 0.410 988 I N 1.221 121.708 120.570 -0.139 0.000 2.127 988 I HA -0.300 3.863 4.170 -0.011 0.000 0.241 988 I C 2.886 178.994 176.117 -0.014 0.000 1.075 988 I CA 1.872 63.142 61.300 -0.050 0.000 1.334 988 I CB -1.655 36.295 38.000 -0.084 0.000 1.040 988 I HN 0.194 nan 8.210 nan 0.000 0.405 989 A N 0.940 123.734 122.820 -0.044 0.000 1.865 989 A HA -0.191 4.122 4.320 -0.011 0.000 0.217 989 A C 2.586 180.170 177.584 -0.001 0.000 1.191 989 A CA 2.520 54.546 52.037 -0.018 0.000 0.623 989 A CB -0.990 17.990 19.000 -0.033 0.000 0.826 989 A HN 0.440 nan 8.150 nan 0.000 0.444 990 A N -0.305 122.509 122.820 -0.009 0.000 1.902 990 A HA 0.131 4.444 4.320 -0.011 0.000 0.217 990 A C 2.524 180.121 177.584 0.021 0.000 1.181 990 A CA 2.288 54.327 52.037 0.003 0.000 0.623 990 A CB -1.078 17.920 19.000 -0.003 0.000 0.818 990 A HN 1.155 nan 8.150 nan 0.000 0.443 991 A N -0.371 122.467 122.820 0.030 0.000 1.933 991 A HA -0.172 4.141 4.320 -0.011 0.000 0.218 991 A C 2.111 179.733 177.584 0.064 0.000 1.175 991 A CA 1.923 53.991 52.037 0.052 0.000 0.628 991 A CB -0.414 18.629 19.000 0.072 0.000 0.814 991 A HN 0.553 nan 8.150 nan 0.000 0.444 992 K N -0.872 119.565 120.400 0.063 0.000 2.057 992 K HA -0.137 4.176 4.320 -0.011 0.000 0.207 992 K C 2.354 178.991 176.600 0.063 0.000 1.049 992 K CA 1.476 57.809 56.287 0.077 0.000 0.931 992 K CB -0.166 32.377 32.500 0.070 0.000 0.714 992 K HN 0.478 nan 8.250 nan 0.000 0.440 993 R N 0.918 121.443 120.500 0.041 0.000 2.083 993 R HA -0.135 4.198 4.340 -0.011 0.000 0.237 993 R C 2.222 178.541 176.300 0.031 0.000 1.137 993 R CA 1.789 57.907 56.100 0.030 0.000 0.951 993 R CB -0.129 30.182 30.300 0.019 0.000 0.851 993 R HN 0.137 nan 8.270 nan 0.000 0.434 994 M N -0.193 119.427 119.600 0.034 0.000 2.080 994 M HA -0.163 4.310 4.480 -0.011 0.000 0.260 994 M C 2.482 178.805 176.300 0.039 0.000 1.068 994 M CA 1.935 57.255 55.300 0.033 0.000 1.109 994 M CB -0.338 32.283 32.600 0.034 0.000 1.342 994 M HN 0.384 nan 8.290 nan 0.000 0.405 995 A N 0.469 123.322 122.820 0.056 0.000 1.908 995 A HA -0.150 4.164 4.320 -0.011 0.000 0.218 995 A C 2.096 179.705 177.584 0.041 0.000 1.181 995 A CA 1.488 53.564 52.037 0.065 0.000 0.627 995 A CB -0.996 18.078 19.000 0.122 0.000 0.818 995 A HN 0.459 nan 8.150 nan 0.000 0.445 996 L N -0.827 120.419 121.223 0.038 0.000 2.046 996 L HA -0.181 4.152 4.340 -0.011 0.000 0.208 996 L C 2.571 179.446 176.870 0.009 0.000 1.077 996 L CA 1.126 55.976 54.840 0.015 0.000 0.747 996 L CB -0.493 41.578 42.059 0.020 0.000 0.896 996 L HN 0.377 nan 8.230 nan 0.000 0.432 997 L N -1.399 119.833 121.223 0.015 0.000 2.093 997 L HA -0.207 4.127 4.340 -0.011 0.000 0.208 997 L C 2.552 179.427 176.870 0.010 0.000 1.085 997 L CA 0.775 55.622 54.840 0.011 0.000 0.755 997 L CB -0.311 41.755 42.059 0.013 0.000 0.904 997 L HN 0.306 nan 8.230 nan 0.000 0.435 998 M N 0.059 119.667 119.600 0.014 0.000 2.229 998 M HA -0.095 4.378 4.480 -0.011 0.000 0.264 998 M C 2.216 178.519 176.300 0.006 0.000 1.063 998 M CA 1.797 57.104 55.300 0.012 0.000 1.114 998 M CB -0.416 32.194 32.600 0.018 0.000 1.387 998 M HN 0.175 nan 8.290 nan 0.000 0.420 999 A N -0.652 122.168 122.820 0.001 0.000 1.933 999 A HA -0.180 4.133 4.320 -0.011 0.000 0.218 999 A C 2.029 179.609 177.584 -0.007 0.000 1.175 999 A CA 1.996 54.028 52.037 -0.009 0.000 0.628 999 A CB -0.856 18.129 19.000 -0.025 0.000 0.814 999 A HN 0.581 nan 8.150 nan 0.000 0.444 1000 E N -0.448 119.750 120.200 -0.004 0.000 2.077 1000 E HA -0.216 4.127 4.350 -0.011 0.000 0.193 1000 E C 1.844 178.444 176.600 0.001 0.000 0.989 1000 E CA 1.770 58.169 56.400 -0.002 0.000 0.800 1000 E CB -0.407 29.292 29.700 -0.000 0.000 0.746 1000 E HN 0.459 nan 8.360 nan 0.000 0.452 1001 M N 0.434 120.036 119.600 0.003 0.000 2.082 1001 M HA -0.209 4.264 4.480 -0.011 0.000 0.258 1001 M C 2.251 178.554 176.300 0.005 0.000 1.069 1001 M CA 2.244 57.547 55.300 0.005 0.000 1.102 1001 M CB -0.496 32.109 32.600 0.008 0.000 1.336 1001 M HN 0.258 nan 8.290 nan 0.000 0.404 1002 S N -0.441 115.261 115.700 0.003 0.000 2.399 1002 S HA -0.154 4.309 4.470 -0.011 0.000 0.231 1002 S C 1.979 176.580 174.600 0.001 0.000 1.022 1002 S CA 1.165 59.367 58.200 0.003 0.000 0.983 1002 S CB -0.557 62.644 63.200 0.001 0.000 0.803 1002 S HN 0.601 nan 8.310 nan 0.000 0.480 1003 R N 0.745 121.244 120.500 -0.001 0.000 2.066 1003 R HA 0.140 4.473 4.340 -0.011 0.000 0.232 1003 R C 2.435 178.736 176.300 0.001 0.000 1.131 1003 R CA 1.656 57.755 56.100 -0.001 0.000 0.955 1003 R CB -0.677 29.621 30.300 -0.003 0.000 0.851 1003 R HN 0.407 nan 8.270 nan 0.000 0.432 1004 L N 0.748 121.972 121.223 0.002 0.000 2.083 1004 L HA -0.146 4.187 4.340 -0.011 0.000 0.209 1004 L C 2.558 179.431 176.870 0.004 0.000 1.083 1004 L CA 0.996 55.838 54.840 0.003 0.000 0.752 1004 L CB -0.659 41.402 42.059 0.003 0.000 0.899 1004 L HN 0.170 nan 8.230 nan 0.000 0.433 1005 V N -2.598 117.319 119.914 0.005 0.000 2.626 1005 V HA -0.128 3.985 4.120 -0.011 0.000 0.252 1005 V C 2.161 178.258 176.094 0.005 0.000 1.067 1005 V CA 1.301 63.605 62.300 0.006 0.000 1.081 1005 V CB -0.565 31.263 31.823 0.009 0.000 0.686 1005 V HN 0.272 nan 8.190 nan 0.000 0.468 1006 R N 1.156 121.659 120.500 0.004 0.000 2.427 1006 R HA 0.462 4.795 4.340 -0.011 0.000 0.262 1006 R C 0.799 177.101 176.300 0.002 0.000 0.943 1006 R CA 0.429 56.531 56.100 0.003 0.000 1.081 1006 R CB 0.135 30.437 30.300 0.003 0.000 1.166 1006 R HN 0.708 nan 8.270 nan 0.000 0.534 1007 G N -1.977 106.824 108.800 0.002 0.000 2.990 1007 G HA2 0.610 4.563 3.960 -0.011 0.000 0.208 1007 G HA3 0.610 4.563 3.960 -0.011 0.000 0.208 1007 G C -0.293 174.608 174.900 0.002 0.000 1.334 1007 G CA -0.340 44.761 45.100 0.001 0.000 1.024 1007 G HN 0.332 nan 8.290 nan 0.000 0.574 1008 G N -1.642 107.159 108.800 0.002 0.000 2.730 1008 G HA2 0.196 4.149 3.960 -0.011 0.000 0.686 1008 G HA3 0.196 4.149 3.960 -0.011 0.000 0.686 1008 G C 0.151 175.052 174.900 0.002 0.000 1.343 1008 G CA 0.049 45.150 45.100 0.002 0.000 0.826 1008 G HN 1.207 nan 8.290 nan 0.000 0.582 1009 S N -0.475 115.226 115.700 0.002 0.000 2.633 1009 S HA 0.624 5.087 4.470 -0.011 0.000 0.257 1009 S C 1.820 176.421 174.600 0.002 0.000 1.265 1009 S CA 1.548 59.749 58.200 0.002 0.000 0.980 1009 S CB 0.863 64.064 63.200 0.002 0.000 1.017 1009 S HN 2.687 nan 8.310 nan 0.000 0.577 1010 G N -0.039 108.762 108.800 0.002 0.000 2.317 1010 G HA2 -0.312 3.641 3.960 -0.011 0.000 0.227 1010 G HA3 -0.312 3.641 3.960 -0.011 0.000 0.227 1010 G C 0.856 175.757 174.900 0.002 0.000 1.042 1010 G CA 0.780 45.881 45.100 0.001 0.000 0.623 1010 G HN 1.083 nan 8.290 nan 0.000 0.509 1011 T N -0.370 114.186 114.554 0.002 0.000 3.215 1011 T HA 0.268 4.611 4.350 -0.011 0.000 0.254 1011 T C 1.783 176.485 174.700 0.003 0.000 1.149 1011 T CA 1.584 63.685 62.100 0.002 0.000 1.042 1011 T CB 0.286 69.155 68.868 0.002 0.000 0.966 1011 T HN 0.769 nan 8.240 nan 0.000 0.534 1012 K N 1.527 121.928 120.400 0.003 0.000 2.001 1012 K HA -0.064 4.249 4.320 -0.011 0.000 0.208 1012 K C 2.451 179.053 176.600 0.003 0.000 1.048 1012 K CA 0.894 57.183 56.287 0.003 0.000 0.932 1012 K CB -0.131 32.371 32.500 0.003 0.000 0.715 1012 K HN 0.276 nan 8.250 nan 0.000 0.437 1013 R N 0.126 120.627 120.500 0.003 0.000 2.115 1013 R HA -0.016 4.317 4.340 -0.011 0.000 0.230 1013 R C 2.441 178.743 176.300 0.003 0.000 1.111 1013 R CA 1.158 57.259 56.100 0.003 0.000 0.976 1013 R CB -0.334 29.967 30.300 0.002 0.000 0.870 1013 R HN 0.339 nan 8.270 nan 0.000 0.445 1014 A N 1.125 123.947 122.820 0.003 0.000 1.898 1014 A HA -0.120 4.193 4.320 -0.011 0.000 0.216 1014 A C 2.022 179.608 177.584 0.004 0.000 1.181 1014 A CA 0.831 52.870 52.037 0.003 0.000 0.620 1014 A CB -0.408 18.593 19.000 0.003 0.000 0.819 1014 A HN 0.188 nan 8.150 nan 0.000 0.442 1015 L N 0.251 121.476 121.223 0.005 0.000 2.012 1015 L HA -0.162 4.171 4.340 -0.011 0.000 0.210 1015 L C 2.251 179.125 176.870 0.006 0.000 1.073 1015 L CA 1.832 56.675 54.840 0.006 0.000 0.748 1015 L CB -0.562 41.501 42.059 0.006 0.000 0.891 1015 L HN 0.461 nan 8.230 nan 0.000 0.431 1016 I N -1.246 119.327 120.570 0.006 0.000 2.252 1016 I HA -0.278 3.885 4.170 -0.011 0.000 0.245 1016 I C 2.465 178.586 176.117 0.006 0.000 1.102 1016 I CA 1.222 62.526 61.300 0.006 0.000 1.385 1016 I CB -0.268 37.735 38.000 0.005 0.000 1.064 1016 I HN 0.356 nan 8.210 nan 0.000 0.414 1017 Q N 0.324 120.128 119.800 0.005 0.000 2.123 1017 Q HA -0.190 4.144 4.340 -0.011 0.000 0.199 1017 Q C 2.314 178.317 176.000 0.006 0.000 0.966 1017 Q CA 1.731 57.536 55.803 0.005 0.000 0.845 1017 Q CB -0.700 28.040 28.738 0.004 0.000 0.907 1017 Q HN 0.547 nan 8.270 nan 0.000 0.439 1018 C N -0.224 119.080 119.300 0.006 0.000 2.432 1018 C HA -0.027 4.426 4.460 -0.011 0.000 0.277 1018 C C 2.669 177.664 174.990 0.008 0.000 1.249 1018 C CA 1.194 60.216 59.018 0.007 0.000 1.725 1018 C CB -1.369 26.374 27.740 0.006 0.000 2.028 1018 C HN 0.645 nan 8.230 nan 0.000 0.477 1019 A N 0.058 122.883 122.820 0.009 0.000 1.908 1019 A HA -0.206 4.107 4.320 -0.011 0.000 0.218 1019 A C 2.205 179.795 177.584 0.010 0.000 1.181 1019 A CA 1.943 53.986 52.037 0.010 0.000 0.627 1019 A CB -0.614 18.392 19.000 0.011 0.000 0.818 1019 A HN 0.759 nan 8.150 nan 0.000 0.445 1020 K N -0.395 120.010 120.400 0.008 0.000 2.063 1020 K HA -0.162 4.151 4.320 -0.011 0.000 0.208 1020 K C 1.569 178.173 176.600 0.007 0.000 1.048 1020 K CA 1.534 57.825 56.287 0.007 0.000 0.928 1020 K CB -0.248 32.255 32.500 0.006 0.000 0.713 1020 K HN 0.453 nan 8.250 nan 0.000 0.442 1021 D N 0.917 121.321 120.400 0.007 0.000 2.097 1021 D HA -0.149 4.484 4.640 -0.011 0.000 0.195 1021 D C 1.934 178.239 176.300 0.009 0.000 0.989 1021 D CA 1.099 55.103 54.000 0.007 0.000 0.827 1021 D CB -0.290 40.514 40.800 0.007 0.000 0.966 1021 D HN 0.174 nan 8.370 nan 0.000 0.456 1022 I N 1.365 121.941 120.570 0.010 0.000 2.163 1022 I HA -0.288 3.875 4.170 -0.011 0.000 0.243 1022 I C 2.519 178.643 176.117 0.012 0.000 1.085 1022 I CA 1.248 62.556 61.300 0.013 0.000 1.347 1022 I CB -0.246 37.763 38.000 0.014 0.000 1.044 1022 I HN -0.069 nan 8.210 nan 0.000 0.408 1023 A N 0.595 123.422 122.820 0.011 0.000 1.902 1023 A HA -0.275 4.038 4.320 -0.011 0.000 0.217 1023 A C 2.275 179.864 177.584 0.009 0.000 1.181 1023 A CA 2.109 54.152 52.037 0.010 0.000 0.623 1023 A CB -0.495 18.511 19.000 0.010 0.000 0.818 1023 A HN 0.296 nan 8.150 nan 0.000 0.443 1024 K N 0.232 120.637 120.400 0.007 0.000 2.032 1024 K HA -0.049 4.264 4.320 -0.011 0.000 0.209 1024 K C 1.990 178.594 176.600 0.005 0.000 1.048 1024 K CA 1.785 58.075 56.287 0.005 0.000 0.927 1024 K CB -0.574 31.928 32.500 0.004 0.000 0.712 1024 K HN 0.320 nan 8.250 nan 0.000 0.441 1025 A N 0.190 123.015 122.820 0.007 0.000 1.933 1025 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 1025 A C 2.194 179.784 177.584 0.009 0.000 1.175 1025 A CA 2.241 54.283 52.037 0.008 0.000 0.628 1025 A CB -1.014 17.993 19.000 0.011 0.000 0.814 1025 A HN 0.568 nan 8.150 nan 0.000 0.444 1026 S N -0.165 115.541 115.700 0.011 0.000 2.428 1026 S HA -0.145 4.318 4.470 -0.011 0.000 0.230 1026 S C 1.338 175.944 174.600 0.010 0.000 1.014 1026 S CA 1.294 59.501 58.200 0.013 0.000 0.957 1026 S CB -0.409 62.799 63.200 0.014 0.000 0.784 1026 S HN 0.492 nan 8.310 nan 0.000 0.499 1027 D N 1.648 122.052 120.400 0.007 0.000 2.144 1027 D HA -0.082 4.551 4.640 -0.011 0.000 0.200 1027 D C 1.922 178.224 176.300 0.003 0.000 0.978 1027 D CA 1.324 55.327 54.000 0.005 0.000 0.833 1027 D CB -0.411 40.392 40.800 0.004 0.000 0.961 1027 D HN 0.747 nan 8.370 nan 0.000 0.470 1028 E N 0.586 120.787 120.200 0.001 0.000 2.051 1028 E HA -0.141 4.202 4.350 -0.011 0.000 0.192 1028 E C 2.127 178.726 176.600 -0.002 0.000 0.991 1028 E CA 0.827 57.225 56.400 -0.003 0.000 0.799 1028 E CB 0.128 29.824 29.700 -0.007 0.000 0.748 1028 E HN -0.046 nan 8.360 nan 0.000 0.449 1029 V N 1.014 120.930 119.914 0.003 0.000 2.231 1029 V HA -0.351 3.762 4.120 -0.011 0.000 0.250 1029 V C 2.459 178.561 176.094 0.012 0.000 1.058 1029 V CA 2.419 64.725 62.300 0.010 0.000 1.022 1029 V CB -1.062 30.772 31.823 0.019 0.000 0.640 1029 V HN 0.431 nan 8.190 nan 0.000 0.445 1030 T N -0.504 114.056 114.554 0.011 0.000 2.635 1030 T HA -0.301 4.043 4.350 -0.011 0.000 0.267 1030 T C 2.036 176.740 174.700 0.008 0.000 1.040 1030 T CA 2.136 64.242 62.100 0.010 0.000 1.156 1030 T CB -0.344 68.529 68.868 0.009 0.000 0.863 1030 T HN 0.414 nan 8.240 nan 0.000 0.430 1031 R N 0.442 120.945 120.500 0.005 0.000 2.083 1031 R HA -0.035 4.298 4.340 -0.011 0.000 0.237 1031 R C 2.420 178.721 176.300 0.002 0.000 1.137 1031 R CA 1.315 57.417 56.100 0.002 0.000 0.951 1031 R CB -0.397 29.902 30.300 -0.001 0.000 0.851 1031 R HN 0.381 nan 8.270 nan 0.000 0.434 1032 L N -0.108 121.116 121.223 0.001 0.000 2.109 1032 L HA -0.031 4.302 4.340 -0.011 0.000 0.207 1032 L C 2.672 179.552 176.870 0.017 0.000 1.086 1032 L CA 1.080 55.921 54.840 0.002 0.000 0.760 1032 L CB -0.433 41.620 42.059 -0.010 0.000 0.910 1032 L HN 0.285 nan 8.230 nan 0.000 0.437 1033 A N -0.066 122.768 122.820 0.022 0.000 1.969 1033 A HA -0.191 4.123 4.320 -0.011 0.000 0.218 1033 A C 2.307 179.902 177.584 0.018 0.000 1.169 1033 A CA 1.439 53.494 52.037 0.029 0.000 0.635 1033 A CB -0.275 18.742 19.000 0.028 0.000 0.810 1033 A HN 0.270 nan 8.150 nan 0.000 0.445 1034 K N -0.211 120.196 120.400 0.012 0.000 2.097 1034 K HA -0.122 4.191 4.320 -0.011 0.000 0.205 1034 K C 1.931 178.536 176.600 0.007 0.000 1.050 1034 K CA 1.545 57.836 56.287 0.007 0.000 0.938 1034 K CB -0.116 32.387 32.500 0.005 0.000 0.718 1034 K HN 0.624 nan 8.250 nan 0.000 0.442 1035 E N 0.094 120.300 120.200 0.009 0.000 2.077 1035 E HA -0.168 4.175 4.350 -0.011 0.000 0.193 1035 E C 1.983 178.591 176.600 0.014 0.000 0.989 1035 E CA 1.212 57.618 56.400 0.009 0.000 0.800 1035 E CB 0.024 29.729 29.700 0.007 0.000 0.746 1035 E HN 0.042 nan 8.360 nan 0.000 0.452 1036 V N 1.620 121.548 119.914 0.023 0.000 2.261 1036 V HA -0.301 3.812 4.120 -0.011 0.000 0.246 1036 V C 2.417 178.517 176.094 0.010 0.000 1.047 1036 V CA 1.908 64.226 62.300 0.029 0.000 1.015 1036 V CB -0.859 30.997 31.823 0.055 0.000 0.642 1036 V HN 0.322 nan 8.190 nan 0.000 0.446 1037 A N -0.188 122.634 122.820 0.004 0.000 1.892 1037 A HA -0.275 4.038 4.320 -0.011 0.000 0.218 1037 A C 2.034 179.616 177.584 -0.004 0.000 1.188 1037 A CA 2.010 54.044 52.037 -0.005 0.000 0.631 1037 A CB -0.501 18.496 19.000 -0.005 0.000 0.822 1037 A HN 0.572 nan 8.150 nan 0.000 0.447 1038 K N -0.334 120.066 120.400 -0.000 0.000 2.665 1038 K HA 0.085 4.398 4.320 -0.011 0.000 0.214 1038 K C 0.461 177.061 176.600 0.001 0.000 1.032 1038 K CA 0.278 56.565 56.287 -0.000 0.000 1.198 1038 K CB 0.052 32.553 32.500 0.001 0.000 0.941 1038 K HN 0.586 nan 8.250 nan 0.000 0.491 1039 Q N -0.667 119.133 119.800 0.001 0.000 2.081 1039 Q HA 0.072 4.405 4.340 -0.011 0.000 0.220 1039 Q C -0.414 175.584 176.000 -0.003 0.000 0.775 1039 Q CA -0.142 55.662 55.803 0.001 0.000 0.983 1039 Q CB 1.153 29.895 28.738 0.007 0.000 1.188 1039 Q HN 0.226 nan 8.270 nan 0.000 0.458 1040 C N 1.703 120.998 119.300 -0.008 0.000 2.330 1040 C HA 0.333 4.787 4.460 -0.011 0.000 0.344 1040 C C 2.156 177.138 174.990 -0.014 0.000 1.273 1040 C CA 0.289 59.298 59.018 -0.015 0.000 1.879 1040 C CB 0.673 28.399 27.740 -0.023 0.000 2.376 1040 C HN 0.620 nan 8.230 nan 0.000 0.534 1041 T N 0.427 114.972 114.554 -0.015 0.000 2.978 1041 T HA -0.011 4.332 4.350 -0.011 0.000 0.262 1041 T C 0.490 175.181 174.700 -0.014 0.000 1.063 1041 T CA 0.700 62.793 62.100 -0.012 0.000 1.140 1041 T CB -0.333 68.528 68.868 -0.011 0.000 0.886 1041 T HN 0.752 nan 8.240 nan 0.000 0.470 1042 D N 1.493 121.882 120.400 -0.019 0.000 2.338 1042 D HA 0.191 4.824 4.640 -0.011 0.000 0.255 1042 D C 0.992 177.282 176.300 -0.017 0.000 1.237 1042 D CA -0.051 53.937 54.000 -0.019 0.000 0.883 1042 D CB 1.144 41.929 40.800 -0.024 0.000 1.087 1042 D HN 0.251 nan 8.370 nan 0.000 0.485 1043 K N 3.381 123.773 120.400 -0.014 0.000 2.057 1043 K HA -0.141 4.172 4.320 -0.011 0.000 0.207 1043 K C 1.937 178.530 176.600 -0.013 0.000 1.049 1043 K CA 0.536 56.816 56.287 -0.012 0.000 0.931 1043 K CB 0.214 32.708 32.500 -0.009 0.000 0.714 1043 K HN 0.289 nan 8.250 nan 0.000 0.440 1044 R N 0.984 121.476 120.500 -0.014 0.000 2.094 1044 R HA -0.160 4.174 4.340 -0.011 0.000 0.239 1044 R C 2.078 178.367 176.300 -0.018 0.000 1.137 1044 R CA 1.548 57.640 56.100 -0.014 0.000 0.943 1044 R CB -0.374 29.917 30.300 -0.014 0.000 0.850 1044 R HN 0.241 nan 8.270 nan 0.000 0.433 1045 I N 0.051 120.607 120.570 -0.023 0.000 2.286 1045 I HA -0.210 3.953 4.170 -0.011 0.000 0.245 1045 I C 2.633 178.734 176.117 -0.027 0.000 1.104 1045 I CA 0.868 62.150 61.300 -0.030 0.000 1.397 1045 I CB -1.015 36.959 38.000 -0.043 0.000 1.072 1045 I HN 0.250 nan 8.210 nan 0.000 0.417 1046 R N 1.105 121.592 120.500 -0.023 0.000 2.083 1046 R HA -0.165 4.168 4.340 -0.011 0.000 0.237 1046 R C 2.286 178.578 176.300 -0.013 0.000 1.137 1046 R CA 2.350 58.439 56.100 -0.018 0.000 0.951 1046 R CB -0.197 30.094 30.300 -0.014 0.000 0.851 1046 R HN 0.291 nan 8.270 nan 0.000 0.434 1047 T N 0.929 115.476 114.554 -0.012 0.000 2.737 1047 T HA -0.068 4.275 4.350 -0.011 0.000 0.265 1047 T C 1.514 176.209 174.700 -0.008 0.000 1.038 1047 T CA 1.465 63.560 62.100 -0.008 0.000 1.144 1047 T CB -0.356 68.507 68.868 -0.007 0.000 0.866 1047 T HN 0.324 nan 8.240 nan 0.000 0.434 1048 N N 1.009 119.703 118.700 -0.011 0.000 2.166 1048 N HA -0.026 4.707 4.740 -0.011 0.000 0.186 1048 N C 1.598 177.102 175.510 -0.011 0.000 1.019 1048 N CA 0.557 53.601 53.050 -0.011 0.000 0.856 1048 N CB -0.495 37.983 38.487 -0.014 0.000 0.993 1048 N HN 0.184 nan 8.380 nan 0.000 0.426 1049 L N 0.512 121.726 121.223 -0.015 0.000 2.072 1049 L HA 0.095 4.428 4.340 -0.011 0.000 0.205 1049 L C 1.807 178.673 176.870 -0.006 0.000 1.079 1049 L CA 1.216 56.048 54.840 -0.014 0.000 0.752 1049 L CB -0.609 41.437 42.059 -0.021 0.000 0.906 1049 L HN 0.147 nan 8.230 nan 0.000 0.436 1050 L N -0.929 120.291 121.223 -0.006 0.000 2.046 1050 L HA -0.259 4.074 4.340 -0.011 0.000 0.208 1050 L C 2.641 179.510 176.870 -0.000 0.000 1.077 1050 L CA 1.438 56.277 54.840 -0.002 0.000 0.747 1050 L CB -0.500 41.558 42.059 -0.002 0.000 0.896 1050 L HN 0.403 nan 8.230 nan 0.000 0.432 1051 Q N -0.934 118.866 119.800 -0.001 0.000 2.030 1051 Q HA -0.242 4.092 4.340 -0.011 0.000 0.204 1051 Q C 2.349 178.350 176.000 0.002 0.000 0.986 1051 Q CA 1.932 57.736 55.803 0.001 0.000 0.843 1051 Q CB -0.320 28.418 28.738 -0.000 0.000 0.904 1051 Q HN 0.373 nan 8.270 nan 0.000 0.420 1052 V N 0.672 120.586 119.914 0.001 0.000 2.323 1052 V HA -0.200 3.913 4.120 -0.011 0.000 0.244 1052 V C 2.272 178.370 176.094 0.006 0.000 1.041 1052 V CA 1.997 64.299 62.300 0.004 0.000 1.025 1052 V CB -0.276 31.548 31.823 0.003 0.000 0.656 1052 V HN 0.784 nan 8.190 nan 0.000 0.451 1053 C N -0.489 118.814 119.300 0.005 0.000 2.491 1053 C HA 0.111 4.564 4.460 -0.011 0.000 0.277 1053 C C 2.021 177.015 174.990 0.008 0.000 1.455 1053 C CA 0.622 59.645 59.018 0.008 0.000 1.758 1053 C CB -1.646 26.100 27.740 0.009 0.000 1.745 1053 C HN 0.675 nan 8.230 nan 0.000 0.558 1054 E N 0.254 120.458 120.200 0.006 0.000 2.474 1054 E HA 0.061 4.405 4.350 -0.011 0.000 0.194 1054 E C 2.217 178.822 176.600 0.008 0.000 1.041 1054 E CA -0.033 56.371 56.400 0.007 0.000 0.874 1054 E CB -0.017 29.686 29.700 0.005 0.000 0.914 1054 E HN 0.649 nan 8.360 nan 0.000 0.498 1055 R N 0.366 120.871 120.500 0.009 0.000 2.148 1055 R HA 0.006 4.339 4.340 -0.011 0.000 0.223 1055 R C 2.080 178.387 176.300 0.012 0.000 1.088 1055 R CA 0.713 56.820 56.100 0.011 0.000 0.985 1055 R CB -0.095 30.211 30.300 0.010 0.000 0.880 1055 R HN 0.208 nan 8.270 nan 0.000 0.451 1056 I N 1.095 121.671 120.570 0.011 0.000 2.252 1056 I HA -0.170 3.993 4.170 -0.011 0.000 0.245 1056 I C -0.843 175.281 176.117 0.012 0.000 1.102 1056 I CA 1.108 62.415 61.300 0.012 0.000 1.385 1056 I CB -1.003 37.004 38.000 0.013 0.000 1.064 1056 I HN 0.042 nan 8.210 nan 0.000 0.414 1057 P HA -0.117 nan 4.420 nan 0.000 0.217 1057 P C 1.631 178.938 177.300 0.012 0.000 1.150 1057 P CA 1.478 64.584 63.100 0.010 0.000 0.832 1057 P CB -0.110 31.595 31.700 0.009 0.000 0.787 1058 T N -0.558 114.003 114.554 0.013 0.000 2.777 1058 T HA -0.056 4.287 4.350 -0.011 0.000 0.266 1058 T C 1.736 176.448 174.700 0.019 0.000 1.040 1058 T CA 1.044 63.153 62.100 0.015 0.000 1.141 1058 T CB -0.797 68.080 68.868 0.015 0.000 0.868 1058 T HN 0.062 nan 8.240 nan 0.000 0.444 1059 I N 1.667 122.249 120.570 0.019 0.000 2.315 1059 I HA -0.143 4.020 4.170 -0.011 0.000 0.248 1059 I C 2.716 178.846 176.117 0.021 0.000 1.117 1059 I CA 1.291 62.605 61.300 0.023 0.000 1.404 1059 I CB -0.332 37.678 38.000 0.018 0.000 1.071 1059 I HN 0.300 nan 8.210 nan 0.000 0.419 1060 S N -0.724 114.987 115.700 0.017 0.000 2.436 1060 S HA -0.084 4.379 4.470 -0.011 0.000 0.228 1060 S C 1.926 176.535 174.600 0.015 0.000 1.014 1060 S CA 1.122 59.332 58.200 0.016 0.000 0.950 1060 S CB -0.590 62.618 63.200 0.014 0.000 0.784 1060 S HN 0.307 nan 8.310 nan 0.000 0.504 1061 T N 2.126 116.689 114.554 0.015 0.000 2.746 1061 T HA -0.105 4.238 4.350 -0.011 0.000 0.267 1061 T C 1.890 176.599 174.700 0.016 0.000 1.039 1061 T CA 1.789 63.897 62.100 0.014 0.000 1.142 1061 T CB -0.480 68.395 68.868 0.012 0.000 0.866 1061 T HN 0.530 nan 8.240 nan 0.000 0.444 1062 Q N 0.683 120.495 119.800 0.020 0.000 2.170 1062 Q HA -0.043 4.290 4.340 -0.011 0.000 0.203 1062 Q C 2.068 178.083 176.000 0.026 0.000 0.976 1062 Q CA 1.115 56.933 55.803 0.025 0.000 0.858 1062 Q CB -0.620 28.138 28.738 0.034 0.000 0.907 1062 Q HN 0.459 nan 8.270 nan 0.000 0.433 1063 L N 0.245 121.483 121.223 0.025 0.000 2.083 1063 L HA -0.159 4.174 4.340 -0.011 0.000 0.209 1063 L C 1.767 178.648 176.870 0.018 0.000 1.083 1063 L CA 1.872 56.726 54.840 0.023 0.000 0.752 1063 L CB -0.268 41.803 42.059 0.020 0.000 0.899 1063 L HN 0.104 nan 8.230 nan 0.000 0.433 1064 K N -0.481 119.929 120.400 0.015 0.000 2.057 1064 K HA -0.105 4.208 4.320 -0.011 0.000 0.206 1064 K C 2.109 178.716 176.600 0.012 0.000 1.050 1064 K CA 1.771 58.066 56.287 0.012 0.000 0.935 1064 K CB -0.299 32.208 32.500 0.011 0.000 0.715 1064 K HN 0.341 nan 8.250 nan 0.000 0.439 1065 I N 1.402 121.979 120.570 0.013 0.000 2.127 1065 I HA -0.312 3.851 4.170 -0.011 0.000 0.241 1065 I C 2.224 178.349 176.117 0.012 0.000 1.075 1065 I CA 1.429 62.736 61.300 0.012 0.000 1.334 1065 I CB -0.259 37.748 38.000 0.012 0.000 1.040 1065 I HN 0.098 nan 8.210 nan 0.000 0.405 1066 L N -0.476 120.756 121.223 0.016 0.000 2.217 1066 L HA -0.125 4.208 4.340 -0.011 0.000 0.211 1066 L C 2.570 179.450 176.870 0.015 0.000 1.107 1066 L CA 0.794 55.644 54.840 0.017 0.000 0.783 1066 L CB -0.492 41.582 42.059 0.025 0.000 0.919 1066 L HN 0.168 nan 8.230 nan 0.000 0.442 1067 S N -0.731 114.978 115.700 0.015 0.000 2.383 1067 S HA -0.141 4.323 4.470 -0.011 0.000 0.227 1067 S C 2.034 176.640 174.600 0.010 0.000 1.026 1067 S CA 1.713 59.920 58.200 0.013 0.000 0.981 1067 S CB -0.197 63.010 63.200 0.012 0.000 0.818 1067 S HN 0.431 nan 8.310 nan 0.000 0.472 1068 T N 2.116 116.675 114.554 0.009 0.000 2.777 1068 T HA -0.025 4.319 4.350 -0.011 0.000 0.266 1068 T C 1.980 176.684 174.700 0.006 0.000 1.040 1068 T CA 1.008 63.112 62.100 0.007 0.000 1.141 1068 T CB -0.454 68.418 68.868 0.007 0.000 0.868 1068 T HN 0.159 nan 8.240 nan 0.000 0.444 1069 V N 1.874 121.792 119.914 0.007 0.000 2.252 1069 V HA -0.237 3.877 4.120 -0.011 0.000 0.249 1069 V C 2.562 178.659 176.094 0.006 0.000 1.056 1069 V CA 1.941 64.245 62.300 0.006 0.000 1.022 1069 V CB -0.571 31.255 31.823 0.006 0.000 0.641 1069 V HN 0.339 nan 8.190 nan 0.000 0.445 1070 K N 0.870 121.275 120.400 0.007 0.000 2.063 1070 K HA -0.125 4.188 4.320 -0.011 0.000 0.208 1070 K C 2.023 178.627 176.600 0.006 0.000 1.048 1070 K CA 1.918 58.209 56.287 0.007 0.000 0.928 1070 K CB -0.795 31.711 32.500 0.010 0.000 0.713 1070 K HN 0.411 nan 8.250 nan 0.000 0.442 1071 A N -0.880 121.944 122.820 0.006 0.000 1.898 1071 A HA -0.092 4.221 4.320 -0.011 0.000 0.216 1071 A C 2.059 179.645 177.584 0.004 0.000 1.181 1071 A CA 2.189 54.229 52.037 0.005 0.000 0.620 1071 A CB -0.601 18.402 19.000 0.005 0.000 0.819 1071 A HN 0.439 nan 8.150 nan 0.000 0.442 1072 T N -1.688 112.868 114.554 0.004 0.000 2.978 1072 T HA 0.228 4.571 4.350 -0.011 0.000 0.248 1072 T C 1.042 175.744 174.700 0.003 0.000 1.018 1072 T CA 0.495 62.596 62.100 0.003 0.000 1.026 1072 T CB 0.086 68.956 68.868 0.003 0.000 1.032 1072 T HN 0.284 nan 8.240 nan 0.000 0.485 1073 M N 0.372 119.974 119.600 0.003 0.000 7.319 1073 M HA -0.229 4.244 4.480 -0.011 0.000 0.304 1073 M C 0.708 177.010 176.300 0.002 0.000 0.480 1073 M CA 1.641 56.942 55.300 0.002 0.000 1.311 1073 M CB -1.737 30.864 32.600 0.002 0.000 0.421 1073 M HN 0.195 nan 8.290 nan 0.000 0.665 1074 L N 0.648 121.872 121.223 0.001 0.000 2.872 1074 L HA 0.413 4.746 4.340 -0.011 0.000 0.245 1074 L C 1.343 178.213 176.870 0.001 0.000 1.211 1074 L CA 0.437 55.278 54.840 0.001 0.000 1.013 1074 L CB 0.008 42.067 42.059 0.001 0.000 1.326 1074 L HN 0.972 nan 8.230 nan 0.000 0.525 1075 G N 0.875 109.676 108.800 0.001 0.000 2.536 1075 G HA2 -0.386 3.567 3.960 -0.011 0.000 0.277 1075 G HA3 -0.386 3.567 3.960 -0.011 0.000 0.277 1075 G C 0.813 175.714 174.900 0.001 0.000 1.155 1075 G CA 0.469 45.570 45.100 0.001 0.000 0.960 1075 G HN 0.301 nan 8.290 nan 0.000 0.544 1076 R N 0.657 121.157 120.500 0.001 0.000 2.115 1076 R HA 0.161 4.494 4.340 -0.011 0.000 0.226 1076 R C 1.326 177.627 176.300 0.001 0.000 1.100 1076 R CA 1.041 57.141 56.100 0.001 0.000 0.980 1076 R CB -0.576 29.725 30.300 0.001 0.000 0.875 1076 R HN 0.534 nan 8.270 nan 0.000 0.445 1077 T N 1.694 116.249 114.554 0.001 0.000 2.923 1077 T HA -0.099 4.244 4.350 -0.011 0.000 0.304 1077 T C 0.197 174.897 174.700 0.001 0.000 1.044 1077 T CA 0.125 62.225 62.100 0.001 0.000 1.141 1077 T CB 0.186 69.054 68.868 0.000 0.000 1.023 1077 T HN 0.134 nan 8.240 nan 0.000 0.533 1078 N N 1.360 120.060 118.700 0.001 0.000 2.479 1078 N HA 0.263 4.997 4.740 -0.011 0.000 0.257 1078 N C -0.854 174.656 175.510 0.001 0.000 1.232 1078 N CA -0.037 53.013 53.050 0.001 0.000 0.920 1078 N CB 0.208 38.695 38.487 0.000 0.000 1.105 1078 N HN 0.423 nan 8.380 nan 0.000 0.444 1079 I N 1.003 121.573 120.570 0.001 0.000 2.582 1079 I HA 0.246 4.409 4.170 -0.011 0.000 0.292 1079 I C 0.029 176.147 176.117 0.001 0.000 1.066 1079 I CA -0.390 60.910 61.300 0.001 0.000 1.053 1079 I CB 1.703 39.704 38.000 0.001 0.000 1.241 1079 I HN 0.633 nan 8.210 nan 0.000 0.421 1080 S N 2.775 118.476 115.700 0.000 0.000 2.624 1080 S HA 0.214 4.677 4.470 -0.011 0.000 0.263 1080 S C 0.494 175.095 174.600 0.001 0.000 1.287 1080 S CA -0.416 57.784 58.200 0.000 0.000 0.990 1080 S CB 0.673 63.873 63.200 0.000 0.000 0.950 1080 S HN 0.578 nan 8.310 nan 0.000 0.561 1081 D N 0.370 120.771 120.400 0.001 0.000 2.264 1081 D HA -0.006 4.627 4.640 -0.011 0.000 0.208 1081 D C 1.743 178.044 176.300 0.001 0.000 0.966 1081 D CA 1.081 55.081 54.000 0.001 0.000 0.864 1081 D CB -0.114 40.687 40.800 0.001 0.000 0.933 1081 D HN 0.700 nan 8.370 nan 0.000 0.499 1082 E N 0.489 120.689 120.200 0.001 0.000 2.028 1082 E HA -0.131 4.213 4.350 -0.011 0.000 0.190 1082 E C 1.879 178.479 176.600 -0.000 0.000 0.984 1082 E CA 0.655 57.055 56.400 0.000 0.000 0.800 1082 E CB -0.005 29.694 29.700 -0.001 0.000 0.758 1082 E HN 0.336 nan 8.360 nan 0.000 0.448 1083 E N 0.459 120.659 120.200 -0.000 0.000 2.118 1083 E HA -0.187 4.156 4.350 -0.011 0.000 0.195 1083 E C 2.135 178.736 176.600 0.001 0.000 0.992 1083 E CA 1.122 57.522 56.400 -0.001 0.000 0.804 1083 E CB -0.059 29.641 29.700 -0.000 0.000 0.741 1083 E HN 0.013 nan 8.360 nan 0.000 0.458 1084 S N 0.404 116.105 115.700 0.002 0.000 2.355 1084 S HA -0.231 4.232 4.470 -0.011 0.000 0.222 1084 S C 2.009 176.611 174.600 0.004 0.000 1.031 1084 S CA 1.563 59.765 58.200 0.003 0.000 0.993 1084 S CB -0.117 63.084 63.200 0.003 0.000 0.859 1084 S HN 0.291 nan 8.310 nan 0.000 0.453 1085 E N 0.387 120.589 120.200 0.004 0.000 2.077 1085 E HA -0.250 4.093 4.350 -0.011 0.000 0.193 1085 E C 2.280 178.883 176.600 0.005 0.000 0.989 1085 E CA 1.405 57.808 56.400 0.005 0.000 0.800 1085 E CB -0.333 29.370 29.700 0.004 0.000 0.746 1085 E HN 0.747 nan 8.360 nan 0.000 0.452 1086 Q N 0.032 119.833 119.800 0.002 0.000 2.096 1086 Q HA -0.195 4.138 4.340 -0.011 0.000 0.204 1086 Q C 1.988 177.988 176.000 0.001 0.000 0.982 1086 Q CA 1.678 57.480 55.803 -0.001 0.000 0.850 1086 Q CB -0.215 28.520 28.738 -0.005 0.000 0.901 1086 Q HN 0.315 nan 8.270 nan 0.000 0.422 1087 A N -0.057 122.765 122.820 0.003 0.000 1.968 1087 A HA -0.109 4.205 4.320 -0.011 0.000 0.217 1087 A C 2.193 179.784 177.584 0.011 0.000 1.169 1087 A CA 1.622 53.662 52.037 0.005 0.000 0.638 1087 A CB -0.770 18.233 19.000 0.005 0.000 0.812 1087 A HN 0.489 nan 8.150 nan 0.000 0.446 1088 T N 0.228 114.789 114.554 0.011 0.000 2.708 1088 T HA -0.136 4.208 4.350 -0.011 0.000 0.266 1088 T C 1.736 176.450 174.700 0.024 0.000 1.037 1088 T CA 1.738 63.848 62.100 0.016 0.000 1.146 1088 T CB -0.237 68.639 68.868 0.013 0.000 0.865 1088 T HN 0.672 nan 8.240 nan 0.000 0.435 1089 E N 0.689 120.902 120.200 0.022 0.000 2.152 1089 E HA -0.006 4.338 4.350 -0.011 0.000 0.192 1089 E C 2.266 178.893 176.600 0.045 0.000 0.983 1089 E CA 0.765 57.184 56.400 0.032 0.000 0.818 1089 E CB -0.211 29.501 29.700 0.020 0.000 0.758 1089 E HN 0.498 nan 8.360 nan 0.000 0.467 1090 M N 0.426 120.040 119.600 0.024 0.000 2.065 1090 M HA -0.193 4.280 4.480 -0.011 0.000 0.259 1090 M C 2.424 178.764 176.300 0.066 0.000 1.069 1090 M CA 1.184 56.500 55.300 0.026 0.000 1.110 1090 M CB -0.354 32.249 32.600 0.005 0.000 1.328 1090 M HN 0.139 nan 8.290 nan 0.000 0.405 1091 L N 0.353 121.605 121.223 0.049 0.000 2.012 1091 L HA -0.138 4.195 4.340 -0.011 0.000 0.210 1091 L C 2.301 179.206 176.870 0.059 0.000 1.073 1091 L CA 1.599 56.468 54.840 0.048 0.000 0.748 1091 L CB -0.731 41.347 42.059 0.030 0.000 0.891 1091 L HN 0.042 nan 8.230 nan 0.000 0.431 1092 V N -0.486 119.464 119.914 0.060 0.000 2.252 1092 V HA -0.405 3.708 4.120 -0.011 0.000 0.249 1092 V C 2.548 178.686 176.094 0.074 0.000 1.056 1092 V CA 2.266 64.600 62.300 0.056 0.000 1.022 1092 V CB -0.949 30.905 31.823 0.051 0.000 0.641 1092 V HN 0.743 nan 8.190 nan 0.000 0.445 1093 H N 0.388 119.462 119.070 0.008 0.000 2.352 1093 H HA -0.215 4.335 4.556 -0.011 0.000 0.299 1093 H C 2.209 177.543 175.328 0.009 0.000 1.097 1093 H CA 2.316 58.369 56.048 0.008 0.000 1.311 1093 H CB -0.144 29.622 29.762 0.007 0.000 1.377 1093 H HN 0.512 nan 8.280 nan 0.000 0.504 1094 N N -0.055 118.736 118.700 0.152 0.000 2.142 1094 N HA -0.122 4.611 4.740 -0.011 0.000 0.186 1094 N C 1.997 177.510 175.510 0.005 0.000 1.023 1094 N CA 1.512 54.611 53.050 0.083 0.000 0.852 1094 N CB -0.448 38.099 38.487 0.100 0.000 0.998 1094 N HN 0.469 nan 8.380 nan 0.000 0.424 1095 A N 0.233 123.060 122.820 0.011 0.000 1.908 1095 A HA -0.206 4.107 4.320 -0.011 0.000 0.218 1095 A C 2.124 179.694 177.584 -0.023 0.000 1.181 1095 A CA 1.620 53.657 52.037 -0.000 0.000 0.627 1095 A CB -0.751 18.255 19.000 0.010 0.000 0.818 1095 A HN 0.543 nan 8.150 nan 0.000 0.445 1096 Q N -0.845 118.925 119.800 -0.051 0.000 2.079 1096 Q HA -0.195 4.138 4.340 -0.011 0.000 0.200 1096 Q C 2.162 178.106 176.000 -0.092 0.000 0.974 1096 Q CA 1.417 57.177 55.803 -0.071 0.000 0.840 1096 Q CB -0.280 28.401 28.738 -0.094 0.000 0.898 1096 Q HN 0.709 nan 8.270 nan 0.000 0.430 1097 N N 0.826 119.436 118.700 -0.149 0.000 2.069 1097 N HA -0.179 4.555 4.740 -0.011 0.000 0.191 1097 N C 1.562 177.042 175.510 -0.051 0.000 1.031 1097 N CA 0.908 53.883 53.050 -0.124 0.000 0.852 1097 N CB -0.204 38.193 38.487 -0.150 0.000 1.018 1097 N HN 0.158 nan 8.380 nan 0.000 0.423 1098 L N 0.289 121.494 121.223 -0.031 0.000 2.017 1098 L HA -0.024 4.309 4.340 -0.011 0.000 0.208 1098 L C 2.125 178.996 176.870 0.001 0.000 1.073 1098 L CA 1.577 56.413 54.840 -0.006 0.000 0.745 1098 L CB -0.689 41.372 42.059 0.004 0.000 0.894 1098 L HN 0.184 nan 8.230 nan 0.000 0.432 1099 M N -0.877 118.723 119.600 -0.000 0.000 2.117 1099 M HA -0.213 4.260 4.480 -0.011 0.000 0.262 1099 M C 2.229 178.537 176.300 0.013 0.000 1.065 1099 M CA 1.557 56.865 55.300 0.013 0.000 1.114 1099 M CB -1.492 31.117 32.600 0.014 0.000 1.361 1099 M HN 0.469 nan 8.290 nan 0.000 0.408 1100 Q N 0.322 120.120 119.800 -0.003 0.000 2.061 1100 Q HA -0.131 4.202 4.340 -0.011 0.000 0.204 1100 Q C 1.986 177.990 176.000 0.007 0.000 0.984 1100 Q CA 2.058 57.861 55.803 -0.001 0.000 0.846 1100 Q CB -0.053 28.673 28.738 -0.020 0.000 0.902 1100 Q HN 0.461 nan 8.270 nan 0.000 0.421 1101 S N -0.140 115.562 115.700 0.003 0.000 2.368 1101 S HA -0.085 4.378 4.470 -0.011 0.000 0.224 1101 S C 2.067 176.678 174.600 0.018 0.000 1.029 1101 S CA 1.185 59.390 58.200 0.008 0.000 0.988 1101 S CB -0.139 63.064 63.200 0.005 0.000 0.838 1101 S HN 0.242 nan 8.310 nan 0.000 0.462 1102 V N 1.981 121.910 119.914 0.025 0.000 2.358 1102 V HA -0.137 3.977 4.120 -0.011 0.000 0.246 1102 V C 2.366 178.491 176.094 0.051 0.000 1.047 1102 V CA 1.637 63.959 62.300 0.036 0.000 1.035 1102 V CB -0.521 31.325 31.823 0.038 0.000 0.658 1102 V HN 0.425 nan 8.190 nan 0.000 0.452 1103 K N 0.384 120.815 120.400 0.052 0.000 2.026 1103 K HA -0.267 4.046 4.320 -0.011 0.000 0.208 1103 K C 2.258 178.896 176.600 0.062 0.000 1.048 1103 K CA 2.090 58.418 56.287 0.068 0.000 0.929 1103 K CB -0.205 32.329 32.500 0.057 0.000 0.713 1103 K HN 0.540 nan 8.250 nan 0.000 0.439 1104 E N -0.421 119.802 120.200 0.039 0.000 2.118 1104 E HA -0.176 4.167 4.350 -0.011 0.000 0.195 1104 E C 1.541 178.152 176.600 0.019 0.000 0.992 1104 E CA 1.793 58.208 56.400 0.026 0.000 0.804 1104 E CB 0.046 29.754 29.700 0.014 0.000 0.741 1104 E HN 0.358 nan 8.360 nan 0.000 0.458 1105 T N 0.204 114.772 114.554 0.024 0.000 2.821 1105 T HA -0.105 4.238 4.350 -0.011 0.000 0.267 1105 T C 1.903 176.617 174.700 0.024 0.000 1.046 1105 T CA 1.130 63.242 62.100 0.019 0.000 1.139 1105 T CB -0.089 68.794 68.868 0.026 0.000 0.871 1105 T HN 0.025 nan 8.240 nan 0.000 0.454 1106 V N 1.664 121.611 119.914 0.055 0.000 2.295 1106 V HA -0.169 3.944 4.120 -0.011 0.000 0.246 1106 V C 2.630 178.697 176.094 -0.043 0.000 1.049 1106 V CA 1.797 64.142 62.300 0.076 0.000 1.024 1106 V CB -0.575 31.348 31.823 0.167 0.000 0.648 1106 V HN 0.274 nan 8.190 nan 0.000 0.447 1107 R N 0.862 121.373 120.500 0.018 0.000 2.080 1107 R HA -0.194 4.139 4.340 -0.011 0.000 0.236 1107 R C 2.167 178.394 176.300 -0.122 0.000 1.137 1107 R CA 2.207 58.309 56.100 0.003 0.000 0.943 1107 R CB -0.600 29.734 30.300 0.057 0.000 0.846 1107 R HN 0.630 nan 8.270 nan 0.000 0.431 1108 E N -0.404 119.742 120.200 -0.089 0.000 2.106 1108 E HA -0.133 4.210 4.350 -0.011 0.000 0.192 1108 E C 1.963 178.462 176.600 -0.169 0.000 0.984 1108 E CA 1.052 57.387 56.400 -0.107 0.000 0.806 1108 E CB -0.200 29.466 29.700 -0.057 0.000 0.750 1108 E HN 0.511 nan 8.360 nan 0.000 0.458 1109 A N 1.710 124.431 122.820 -0.165 0.000 1.933 1109 A HA -0.237 4.076 4.320 -0.011 0.000 0.218 1109 A C 2.154 179.439 177.584 -0.497 0.000 1.175 1109 A CA 1.384 53.323 52.037 -0.164 0.000 0.628 1109 A CB -0.310 18.712 19.000 0.037 0.000 0.814 1109 A HN 0.128 nan 8.150 nan 0.000 0.444 1110 E N 0.237 119.865 120.200 -0.952 0.000 2.046 1110 E HA -0.099 4.244 4.350 -0.011 0.000 0.190 1110 E C 2.287 178.415 176.600 -0.785 0.000 0.982 1110 E CA 1.158 56.602 56.400 -1.593 0.000 0.800 1110 E CB -0.367 28.237 29.700 -1.826 0.000 0.756 1110 E HN 0.440 nan 8.360 nan 0.000 0.449 1111 A N 1.500 124.054 122.820 -0.443 0.000 1.917 1111 A HA -0.194 4.119 4.320 -0.011 0.000 0.219 1111 A C 2.442 179.897 177.584 -0.215 0.000 1.182 1111 A CA 2.594 54.482 52.037 -0.249 0.000 0.633 1111 A CB -0.820 18.090 19.000 -0.150 0.000 0.819 1111 A HN 0.366 nan 8.150 nan 0.000 0.448 1112 A N -0.988 121.705 122.820 -0.212 0.000 1.969 1112 A HA -0.006 4.307 4.320 -0.011 0.000 0.218 1112 A C 2.377 179.879 177.584 -0.137 0.000 1.169 1112 A CA 1.859 53.813 52.037 -0.139 0.000 0.635 1112 A CB -0.704 18.237 19.000 -0.097 0.000 0.810 1112 A HN 0.453 nan 8.150 nan 0.000 0.445 1113 S N 0.133 115.701 115.700 -0.220 0.000 2.402 1113 S HA -0.089 4.375 4.470 -0.011 0.000 0.229 1113 S C 1.725 176.257 174.600 -0.113 0.000 1.021 1113 S CA 1.070 59.182 58.200 -0.146 0.000 0.974 1113 S CB -0.348 62.722 63.200 -0.216 0.000 0.800 1113 S HN 0.507 nan 8.310 nan 0.000 0.484 1114 I N 1.379 121.855 120.570 -0.157 0.000 2.315 1114 I HA -0.148 4.015 4.170 -0.011 0.000 0.251 1114 I C 1.713 177.799 176.117 -0.051 0.000 1.125 1114 I CA 1.442 62.687 61.300 -0.091 0.000 1.392 1114 I CB -0.941 37.002 38.000 -0.094 0.000 1.065 1114 I HN 0.148 nan 8.210 nan 0.000 0.424 1115 K N 0.150 120.517 120.400 -0.054 0.000 2.487 1115 K HA 0.251 4.564 4.320 -0.011 0.000 0.192 1115 K C 0.478 177.067 176.600 -0.019 0.000 1.027 1115 K CA 0.224 56.491 56.287 -0.033 0.000 1.054 1115 K CB -0.097 32.381 32.500 -0.036 0.000 0.824 1115 K HN 0.275 nan 8.250 nan 0.000 0.510 1124 L N 0.713 121.919 121.223 -0.027 0.000 2.464 1124 L HA 0.730 5.063 4.340 -0.011 0.000 0.266 1124 L C -0.859 175.909 176.870 -0.171 0.000 0.965 1124 L CA -0.913 53.858 54.840 -0.115 0.000 0.833 1124 L CB 2.297 44.312 42.059 -0.074 0.000 1.296 1124 L HN 0.315 nan 8.230 nan 0.000 0.405 1125 R N 3.312 123.595 120.500 -0.363 0.000 2.343 1125 R HA 0.409 4.742 4.340 -0.011 0.000 0.320 1125 R C -1.995 174.017 176.300 -0.481 0.000 0.956 1125 R CA -0.421 55.520 56.100 -0.265 0.000 0.836 1125 R CB 0.943 31.152 30.300 -0.152 0.000 1.151 1125 R HN 0.563 nan 8.270 nan 0.000 0.450 1126 W N 4.840 126.115 121.300 -0.043 0.000 2.338 1126 W HA 0.387 5.049 4.660 0.004 0.000 0.315 1126 W C -0.923 175.694 176.519 0.164 0.000 1.005 1126 W CA -0.614 56.707 57.345 -0.040 0.000 1.380 1126 W CB 1.654 30.996 29.460 -0.197 0.000 1.235 1126 W HN 0.085 nan 8.180 nan 0.000 0.409 1127 V N 4.815 124.975 119.914 0.409 0.000 2.444 1127 V HA 0.429 4.543 4.120 -0.011 0.000 0.294 1127 V C 0.447 176.762 176.094 0.369 0.000 1.022 1127 V CA -1.339 61.150 62.300 0.314 0.000 0.850 1127 V CB 1.158 33.072 31.823 0.153 0.000 0.992 1127 V HN 0.292 nan 8.190 nan 0.000 0.426 1128 R N 3.572 124.219 120.500 0.246 0.000 2.590 1128 R HA 0.291 4.624 4.340 -0.011 0.000 0.274 1128 R C 0.219 176.515 176.300 -0.007 0.000 1.061 1128 R CA -0.002 56.102 56.100 0.007 0.000 1.081 1128 R CB 0.670 30.936 30.300 -0.057 0.000 0.984 1128 R HN 0.648 nan 8.270 nan 0.000 0.448 1129 K N 0.000 120.354 120.400 -0.076 0.000 2.780 1129 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 1129 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1129 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 1129 K HN 0.000 nan 8.250 nan 0.000 0.543